REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f41_1_B DATA FIRST_RESID 47 DATA SEQUENCE PAVVKNPPKL ALKIDRADVN QLPRNFRMGS DKYVGVTKTG IMPTRKGMDT DATA SEQUENCE MNVSASSCFS EKELEAILKK VPVKPSQFYD VDLRGESHGY LNGTAVSWFA DATA SEQUENCE NHDWGNDGRT EDIIIPLEKE QLASLKGSTV KSIYRFDDKK NVILSPVYVN DATA SEQUENCE YNKVRTEEEM VKQHGANYFR LTLQDHFRPD DPDVDKFLEF YKSLPKDAWL DATA SEQUENCE HYHCYAGMGR TTIFMVMHDI LKNAKDVSFD DIIQRQKLIG IVDLSEIPDK DATA SEQUENCE KKNYGRKAYI ERYQFVQHFY DYVKENPDLK TPYSVWAKKN KVNSWEPDYN DATA SEQUENCE GYIWRLDTKD RNQLPRNFRT MNSAFRTDVN VKKTGKGFTP TPTRKGLDTL DATA SEQUENCE YMSGSAEFSN GELQAMLPVL KQQAKGPIYI MDLRQETHGV FNGNAVSWYG DATA SEQUENCE LRDWGNLGKN KAEVLKDENS RLNAARGKSL IVAELDKDKM PIDPKPVKIE DATA SEQUENCE SVMTEQQLVE KNGLHYYRIA ATDHIWPSAA NIDEFINFTR TMPANAWLHF DATA SEQUENCE HCQAGAGRTT AYMAMYDMMK NPDVSLGDIL SRQYLLGGNY VAYEIAKPKP DATA SEQUENCE DQWKADYYHQ KAHMIEKFYQ YVQENHADGF KTSWSQWLAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 47 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.284 177.300 -0.027 0.000 1.155 47 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 47 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 48 A N 0.098 122.902 122.820 -0.026 0.000 2.498 48 A HA 0.719 5.024 4.320 -0.025 0.000 0.298 48 A C -0.302 177.258 177.584 -0.040 0.000 1.075 48 A CA -0.363 51.655 52.037 -0.032 0.000 0.714 48 A CB 1.547 20.535 19.000 -0.021 0.000 1.299 48 A HN 0.953 nan 8.150 nan 0.000 0.407 49 V N 0.414 120.294 119.914 -0.057 0.000 2.686 49 V HA 0.596 4.702 4.120 -0.025 0.000 0.295 49 V C 0.125 176.188 176.094 -0.053 0.000 1.055 49 V CA -0.436 61.819 62.300 -0.074 0.000 1.050 49 V CB 0.904 32.672 31.823 -0.092 0.000 0.984 49 V HN 0.683 nan 8.190 nan 0.000 0.482 50 V N 7.541 127.416 119.914 -0.065 0.000 2.508 50 V HA 0.212 4.317 4.120 -0.025 0.000 0.281 50 V C 1.633 177.694 176.094 -0.055 0.000 1.041 50 V CA -0.146 62.124 62.300 -0.050 0.000 1.016 50 V CB 0.961 32.726 31.823 -0.097 0.000 0.984 50 V HN 1.134 nan 8.190 nan 0.000 0.478 51 K N 3.989 124.370 120.400 -0.031 0.000 2.217 51 K HA -0.086 4.219 4.320 -0.025 0.000 0.202 51 K C 0.477 177.060 176.600 -0.028 0.000 1.051 51 K CA 1.219 57.489 56.287 -0.028 0.000 0.952 51 K CB -0.003 32.488 32.500 -0.015 0.000 0.736 51 K HN 0.564 nan 8.250 nan 0.000 0.453 52 N N 1.431 120.116 118.700 -0.026 0.000 2.710 52 N HA 0.294 5.020 4.740 -0.025 0.000 0.244 52 N C -2.911 172.578 175.510 -0.034 0.000 1.321 52 N CA -1.206 51.830 53.050 -0.023 0.000 0.758 52 N CB 1.372 39.856 38.487 -0.005 0.000 1.284 52 N HN -0.081 nan 8.380 nan 0.000 0.530 53 P HA 0.283 nan 4.420 nan 0.000 0.274 53 P C -2.493 174.772 177.300 -0.058 0.000 1.231 53 P CA -0.879 62.138 63.100 -0.138 0.000 0.790 53 P CB 0.198 31.785 31.700 -0.188 0.000 0.951 54 P HA 0.071 nan 4.420 nan 0.000 0.274 54 P C 0.684 177.992 177.300 0.014 0.000 1.231 54 P CA -0.356 62.762 63.100 0.030 0.000 0.790 54 P CB 1.183 32.943 31.700 0.099 0.000 0.951 55 K N 0.920 121.330 120.400 0.016 0.000 2.032 55 K HA -0.182 4.123 4.320 -0.025 0.000 0.218 55 K C 0.498 177.098 176.600 -0.001 0.000 1.054 55 K CA 1.350 57.638 56.287 0.001 0.000 0.941 55 K CB -0.338 32.165 32.500 0.006 0.000 0.720 55 K HN 0.328 nan 8.250 nan 0.000 0.449 56 L N 0.307 121.557 121.223 0.045 0.000 2.325 56 L HA 0.491 4.816 4.340 -0.025 0.000 0.281 56 L C -1.514 175.454 176.870 0.163 0.000 1.004 56 L CA -0.284 54.610 54.840 0.091 0.000 0.823 56 L CB 1.547 43.673 42.059 0.113 0.000 1.236 56 L HN 0.215 nan 8.230 nan 0.000 0.415 57 A N 4.905 127.824 122.820 0.165 0.000 2.343 57 A HA 0.610 4.915 4.320 -0.025 0.000 0.308 57 A C -1.300 176.344 177.584 0.099 0.000 1.092 57 A CA -0.629 51.518 52.037 0.182 0.000 0.751 57 A CB 1.102 20.135 19.000 0.055 0.000 1.203 57 A HN 0.695 nan 8.150 nan 0.000 0.452 58 L N 2.937 124.147 121.223 -0.023 0.000 2.462 58 L HA 0.550 4.875 4.340 -0.025 0.000 0.272 58 L C 0.128 176.891 176.870 -0.178 0.000 1.166 58 L CA 0.639 55.223 54.840 -0.426 0.000 0.880 58 L CB -0.097 41.613 42.059 -0.583 0.000 1.142 58 L HN 0.780 nan 8.230 nan 0.000 0.473 59 K N 4.159 124.399 120.400 -0.266 0.000 2.495 59 K HA 0.635 4.940 4.320 -0.025 0.000 0.268 59 K C -1.079 175.387 176.600 -0.223 0.000 1.008 59 K CA -0.697 55.498 56.287 -0.153 0.000 0.882 59 K CB 0.725 33.153 32.500 -0.120 0.000 1.443 59 K HN 0.400 nan 8.250 nan 0.000 0.447 60 I N 2.185 122.677 120.570 -0.131 0.000 2.416 60 I HA 0.105 4.260 4.170 -0.025 0.000 0.288 60 I C -0.048 176.024 176.117 -0.075 0.000 1.051 60 I CA -0.183 61.053 61.300 -0.106 0.000 1.375 60 I CB 0.993 38.967 38.000 -0.043 0.000 1.407 60 I HN 0.650 nan 8.210 nan 0.000 0.516 61 D N 4.872 125.231 120.400 -0.069 0.000 2.369 61 D HA 0.113 4.738 4.640 -0.025 0.000 0.231 61 D C 0.283 176.606 176.300 0.040 0.000 0.967 61 D CA 1.005 55.035 54.000 0.050 0.000 0.905 61 D CB 0.468 41.298 40.800 0.050 0.000 1.044 61 D HN 0.338 nan 8.370 nan 0.000 0.487 62 R N 0.487 120.981 120.500 -0.010 0.000 2.549 62 R HA 0.589 4.914 4.340 -0.025 0.000 0.291 62 R C -0.833 175.481 176.300 0.024 0.000 1.164 62 R CA -0.622 55.485 56.100 0.010 0.000 0.973 62 R CB 1.549 31.861 30.300 0.020 0.000 1.210 62 R HN -0.036 nan 8.270 nan 0.000 0.422 63 A N 1.734 124.570 122.820 0.026 0.000 2.466 63 A HA 0.066 4.371 4.320 -0.025 0.000 0.238 63 A C 0.064 177.676 177.584 0.046 0.000 1.074 63 A CA -0.038 52.018 52.037 0.031 0.000 0.774 63 A CB 0.178 19.193 19.000 0.025 0.000 1.015 63 A HN 0.567 nan 8.150 nan 0.000 0.498 64 D N 1.002 121.434 120.400 0.054 0.000 2.344 64 D HA 0.405 5.030 4.640 -0.025 0.000 0.253 64 D C -0.747 175.573 176.300 0.034 0.000 1.255 64 D CA 0.616 54.651 54.000 0.059 0.000 0.894 64 D CB 0.158 40.998 40.800 0.068 0.000 1.067 64 D HN 0.140 nan 8.370 nan 0.000 0.492 65 V N 4.222 124.151 119.914 0.025 0.000 2.789 65 V HA 0.242 4.347 4.120 -0.025 0.000 0.311 65 V C 0.296 176.382 176.094 -0.015 0.000 1.073 65 V CA -1.164 61.139 62.300 0.006 0.000 0.921 65 V CB 2.106 33.933 31.823 0.007 0.000 1.009 65 V HN 0.454 nan 8.190 nan 0.000 0.426 66 N N 5.003 123.687 118.700 -0.027 0.000 2.549 66 N HA 0.253 4.978 4.740 -0.025 0.000 0.267 66 N C -0.557 174.915 175.510 -0.062 0.000 1.182 66 N CA 0.143 53.163 53.050 -0.050 0.000 1.019 66 N CB 0.119 38.579 38.487 -0.046 0.000 1.380 66 N HN 0.902 nan 8.380 nan 0.000 0.505 67 Q N 1.108 120.860 119.800 -0.080 0.000 2.848 67 Q HA 0.284 4.609 4.340 -0.025 0.000 0.288 67 Q C -1.114 174.810 176.000 -0.125 0.000 0.907 67 Q CA -0.874 54.874 55.803 -0.091 0.000 0.792 67 Q CB 0.573 29.279 28.738 -0.052 0.000 1.534 67 Q HN 0.113 nan 8.270 nan 0.000 0.419 68 L N 2.348 123.471 121.223 -0.168 0.000 2.485 68 L HA 0.314 4.639 4.340 -0.025 0.000 0.275 68 L C -1.756 175.081 176.870 -0.055 0.000 1.207 68 L CA -1.402 53.296 54.840 -0.237 0.000 0.855 68 L CB 0.050 41.902 42.059 -0.346 0.000 1.114 68 L HN 0.560 nan 8.230 nan 0.000 0.485 69 P HA 0.117 nan 4.420 nan 0.000 0.276 69 P C -1.081 176.327 177.300 0.180 0.000 1.244 69 P CA -0.731 62.455 63.100 0.143 0.000 0.801 69 P CB 0.549 32.408 31.700 0.266 0.000 1.006 70 R N 1.330 121.900 120.500 0.116 0.000 2.698 70 R HA 0.035 4.360 4.340 -0.025 0.000 0.266 70 R C 0.159 176.545 176.300 0.144 0.000 1.026 70 R CA -0.158 56.005 56.100 0.104 0.000 1.102 70 R CB -0.698 29.625 30.300 0.039 0.000 0.978 70 R HN 0.416 nan 8.270 nan 0.000 0.436 71 N N -0.285 118.495 118.700 0.133 0.000 2.708 71 N HA -0.244 4.481 4.740 -0.025 0.000 0.251 71 N C -0.787 174.821 175.510 0.164 0.000 1.123 71 N CA 1.199 54.321 53.050 0.119 0.000 0.739 71 N CB -1.114 37.415 38.487 0.069 0.000 1.113 71 N HN 0.615 nan 8.380 nan 0.000 0.561 72 F N 2.286 122.309 119.950 0.123 0.000 2.529 72 F HA 0.198 4.711 4.527 -0.024 0.000 0.365 72 F C 1.112 177.009 175.800 0.162 0.000 1.102 72 F CA 0.119 58.226 58.000 0.178 0.000 1.271 72 F CB 0.513 39.608 39.000 0.158 0.000 1.120 72 F HN 0.139 nan 8.300 nan 0.000 0.579 73 R N 5.606 125.707 120.500 -0.665 0.000 2.733 73 R HA 0.637 4.962 4.340 -0.025 0.000 0.272 73 R C -2.074 174.003 176.300 -0.370 0.000 1.029 73 R CA -1.128 54.770 56.100 -0.336 0.000 0.888 73 R CB 1.577 31.823 30.300 -0.090 0.000 1.251 73 R HN 0.692 nan 8.270 nan 0.000 0.464 74 M N 0.276 119.824 119.600 -0.086 0.000 2.518 74 M HA 0.337 4.802 4.480 -0.025 0.000 0.300 74 M C 1.027 177.360 176.300 0.056 0.000 1.175 74 M CA -0.685 54.647 55.300 0.053 0.000 0.890 74 M CB 2.426 35.166 32.600 0.233 0.000 1.710 74 M HN 1.004 nan 8.290 nan 0.000 0.453 75 G N 0.179 108.998 108.800 0.030 0.000 2.501 75 G HA2 -0.166 3.779 3.960 -0.025 0.000 0.220 75 G HA3 -0.166 3.779 3.960 -0.025 0.000 0.220 75 G C 1.214 176.152 174.900 0.063 0.000 1.114 75 G CA 1.354 46.474 45.100 0.033 0.000 0.757 75 G HN 0.770 nan 8.290 nan 0.000 0.559 76 S N -0.225 115.529 115.700 0.091 0.000 2.535 76 S HA 0.135 4.590 4.470 -0.025 0.000 0.214 76 S C 0.388 175.026 174.600 0.063 0.000 0.980 76 S CA -0.332 57.917 58.200 0.082 0.000 0.907 76 S CB 0.314 63.589 63.200 0.124 0.000 0.790 76 S HN 0.161 nan 8.310 nan 0.000 0.510 77 D N 3.361 123.807 120.400 0.077 0.000 2.341 77 D HA 0.134 4.759 4.640 -0.025 0.000 0.235 77 D C 0.470 176.787 176.300 0.027 0.000 1.265 77 D CA 0.434 54.477 54.000 0.070 0.000 0.888 77 D CB 0.441 41.293 40.800 0.086 0.000 1.192 77 D HN 0.618 nan 8.370 nan 0.000 0.462 78 K N -0.107 120.310 120.400 0.028 0.000 2.087 78 K HA 0.276 4.581 4.320 -0.025 0.000 0.255 78 K C -0.528 176.137 176.600 0.108 0.000 0.988 78 K CA -0.784 55.489 56.287 -0.023 0.000 0.915 78 K CB 0.394 32.889 32.500 -0.007 0.000 1.043 78 K HN 0.130 nan 8.250 nan 0.000 0.457 79 Y N 0.575 120.889 120.300 0.024 0.000 2.597 79 Y HA 0.147 4.682 4.550 -0.025 0.000 0.336 79 Y C 0.190 176.100 175.900 0.018 0.000 1.216 79 Y CA -0.916 57.194 58.100 0.017 0.000 1.463 79 Y CB 0.763 39.230 38.460 0.012 0.000 1.303 79 Y HN 0.211 nan 8.280 nan 0.000 0.576 80 V N 2.580 122.597 119.914 0.172 0.000 2.525 80 V HA 0.753 4.858 4.120 -0.025 0.000 0.299 80 V C 0.348 176.471 176.094 0.048 0.000 1.034 80 V CA -0.250 62.106 62.300 0.094 0.000 0.863 80 V CB 1.006 32.874 31.823 0.074 0.000 0.999 80 V HN 1.115 nan 8.190 nan 0.000 0.423 81 G N 3.926 112.749 108.800 0.037 0.000 2.548 81 G HA2 0.191 4.136 3.960 -0.025 0.000 0.208 81 G HA3 0.191 4.136 3.960 -0.025 0.000 0.208 81 G C -0.681 174.212 174.900 -0.011 0.000 1.308 81 G CA 0.040 45.145 45.100 0.007 0.000 0.924 81 G HN 1.848 nan 8.290 nan 0.000 0.540 82 V N -3.411 116.483 119.914 -0.033 0.000 3.160 82 V HA 0.987 5.092 4.120 -0.025 0.000 0.310 82 V C 0.658 176.708 176.094 -0.073 0.000 1.181 82 V CA 0.430 62.701 62.300 -0.049 0.000 1.047 82 V CB 1.346 33.154 31.823 -0.025 0.000 1.068 82 V HN 2.357 nan 8.190 nan 0.000 0.441 83 T N -0.989 113.516 114.554 -0.083 0.000 2.862 83 T HA 0.395 4.730 4.350 -0.025 0.000 0.276 83 T C 0.927 175.595 174.700 -0.053 0.000 0.974 83 T CA 0.089 62.139 62.100 -0.084 0.000 0.966 83 T CB 1.209 70.022 68.868 -0.092 0.000 1.072 83 T HN 1.114 nan 8.240 nan 0.000 0.538 84 K N -0.362 120.009 120.400 -0.048 0.000 2.211 84 K HA -0.080 4.225 4.320 -0.025 0.000 0.203 84 K C 1.904 178.489 176.600 -0.025 0.000 1.050 84 K CA 1.524 57.792 56.287 -0.033 0.000 0.945 84 K CB -0.783 31.699 32.500 -0.031 0.000 0.732 84 K HN 0.717 nan 8.250 nan 0.000 0.451 85 T N -3.558 110.980 114.554 -0.026 0.000 3.081 85 T HA 0.246 4.581 4.350 -0.025 0.000 0.255 85 T C 1.611 176.303 174.700 -0.014 0.000 1.113 85 T CA 0.395 62.485 62.100 -0.017 0.000 1.082 85 T CB 0.103 68.962 68.868 -0.015 0.000 0.939 85 T HN 0.502 nan 8.240 nan 0.000 0.506 86 G N 1.180 109.968 108.800 -0.020 0.000 2.253 86 G HA2 -0.219 3.726 3.960 -0.025 0.000 0.251 86 G HA3 -0.219 3.726 3.960 -0.025 0.000 0.251 86 G C -0.075 174.819 174.900 -0.010 0.000 0.998 86 G CA 0.052 45.144 45.100 -0.013 0.000 0.621 86 G HN 0.607 nan 8.290 nan 0.000 0.524 87 I N 2.562 123.124 120.570 -0.013 0.000 2.395 87 I HA 0.463 4.619 4.170 -0.025 0.000 0.289 87 I C 0.846 176.950 176.117 -0.020 0.000 1.023 87 I CA -0.368 60.928 61.300 -0.007 0.000 1.350 87 I CB 1.153 39.151 38.000 -0.003 0.000 1.409 87 I HN 0.014 nan 8.210 nan 0.000 0.507 88 M N 7.972 127.574 119.600 0.003 0.000 2.249 88 M HA 0.376 4.841 4.480 -0.025 0.000 0.351 88 M C -2.200 174.115 176.300 0.025 0.000 1.180 88 M CA -2.009 53.289 55.300 -0.002 0.000 1.127 88 M CB 0.369 33.032 32.600 0.105 0.000 1.546 88 M HN 0.303 nan 8.290 nan 0.000 0.461 89 P HA 0.143 nan 4.420 nan 0.000 0.282 89 P C -0.208 177.191 177.300 0.164 0.000 1.249 89 P CA -0.274 62.846 63.100 0.034 0.000 0.806 89 P CB 0.607 32.280 31.700 -0.045 0.000 0.984 90 T N 1.618 116.240 114.554 0.114 0.000 2.908 90 T HA -0.021 4.314 4.350 -0.025 0.000 0.325 90 T C 1.130 175.920 174.700 0.149 0.000 1.092 90 T CA 0.192 62.361 62.100 0.115 0.000 1.125 90 T CB -0.034 68.876 68.868 0.070 0.000 1.016 90 T HN 0.356 nan 8.240 nan 0.000 0.550 91 R N 1.646 122.201 120.500 0.092 0.000 2.427 91 R HA 0.169 4.494 4.340 -0.025 0.000 0.262 91 R C 0.575 176.899 176.300 0.039 0.000 0.943 91 R CA -0.293 55.837 56.100 0.051 0.000 1.081 91 R CB 0.189 30.439 30.300 -0.083 0.000 1.166 91 R HN 0.546 nan 8.270 nan 0.000 0.534 92 K N 0.706 121.135 120.400 0.047 0.000 2.466 92 K HA -0.082 4.223 4.320 -0.025 0.000 0.278 92 K C 0.832 177.458 176.600 0.044 0.000 1.048 92 K CA 1.224 57.535 56.287 0.039 0.000 1.088 92 K CB 0.177 32.700 32.500 0.039 0.000 0.884 92 K HN 0.352 nan 8.250 nan 0.000 0.478 93 G N 4.036 112.859 108.800 0.038 0.000 2.234 93 G HA2 -0.323 3.623 3.960 -0.025 0.000 0.260 93 G HA3 -0.323 3.623 3.960 -0.025 0.000 0.260 93 G C 0.780 175.711 174.900 0.052 0.000 0.987 93 G CA 0.502 45.628 45.100 0.042 0.000 0.625 93 G HN 0.664 nan 8.290 nan 0.000 0.532 94 M N 0.916 120.547 119.600 0.052 0.000 2.460 94 M HA 0.065 4.530 4.480 -0.025 0.000 0.263 94 M C 2.067 178.399 176.300 0.053 0.000 1.071 94 M CA 2.073 57.407 55.300 0.058 0.000 1.096 94 M CB -0.341 32.290 32.600 0.051 0.000 1.408 94 M HN 0.534 nan 8.290 nan 0.000 0.463 95 D N -0.549 119.879 120.400 0.047 0.000 2.123 95 D HA -0.109 4.516 4.640 -0.025 0.000 0.200 95 D C 1.280 177.624 176.300 0.075 0.000 0.976 95 D CA 1.484 55.518 54.000 0.056 0.000 0.831 95 D CB -0.415 40.411 40.800 0.044 0.000 0.974 95 D HN 0.288 nan 8.370 nan 0.000 0.469 96 T N -2.265 112.329 114.554 0.066 0.000 3.242 96 T HA 0.364 4.700 4.350 -0.025 0.000 0.253 96 T C 0.861 175.601 174.700 0.066 0.000 0.946 96 T CA -0.473 61.669 62.100 0.071 0.000 0.944 96 T CB -0.168 68.735 68.868 0.058 0.000 1.122 96 T HN 0.055 nan 8.240 nan 0.000 0.546 97 M N 0.504 120.140 119.600 0.059 0.000 2.516 97 M HA 0.222 4.687 4.480 -0.025 0.000 0.259 97 M C 0.086 176.386 176.300 -0.000 0.000 1.146 97 M CA -0.158 55.201 55.300 0.099 0.000 1.122 97 M CB -0.166 32.525 32.600 0.151 0.000 1.341 97 M HN 0.210 nan 8.290 nan 0.000 0.478 98 N N 1.786 120.367 118.700 -0.198 0.000 2.667 98 N HA -0.126 4.599 4.740 -0.025 0.000 0.263 98 N C -1.028 173.668 175.510 -1.358 0.000 1.038 98 N CA 0.360 52.998 53.050 -0.688 0.000 0.749 98 N CB -1.017 37.406 38.487 -0.107 0.000 0.892 98 N HN 0.283 nan 8.380 nan 0.000 0.546 99 V N -0.692 118.442 119.914 -1.299 0.000 3.049 99 V HA 0.872 4.977 4.120 -0.025 0.000 0.309 99 V C -0.509 175.306 176.094 -0.464 0.000 1.148 99 V CA 0.112 61.811 62.300 -1.001 0.000 0.990 99 V CB 2.416 33.790 31.823 -0.748 0.000 1.039 99 V HN 0.528 nan 8.190 nan 0.000 0.430 100 S N 3.811 119.447 115.700 -0.107 0.000 2.685 100 S HA 1.038 5.493 4.470 -0.025 0.000 0.282 100 S C -0.613 173.990 174.600 0.005 0.000 1.159 100 S CA -0.236 58.075 58.200 0.184 0.000 0.833 100 S CB 1.881 65.510 63.200 0.715 0.000 1.151 100 S HN 2.288 nan 8.310 nan 0.000 0.485 101 A N 0.267 123.004 122.820 -0.139 0.000 2.610 101 A HA 0.976 5.281 4.320 -0.025 0.000 0.291 101 A C -0.438 177.108 177.584 -0.063 0.000 1.086 101 A CA -0.156 51.722 52.037 -0.265 0.000 0.677 101 A CB 0.935 19.893 19.000 -0.069 0.000 1.278 101 A HN 2.466 nan 8.150 nan 0.000 0.414 102 S N -0.705 115.023 115.700 0.046 0.000 2.663 102 S HA 0.686 5.141 4.470 -0.025 0.000 0.264 102 S C -0.009 174.712 174.600 0.202 0.000 1.112 102 S CA 0.149 58.498 58.200 0.248 0.000 0.823 102 S CB 0.067 63.623 63.200 0.593 0.000 1.111 102 S HN 2.416 nan 8.310 nan 0.000 0.476 103 S N 0.259 116.045 115.700 0.143 0.000 2.633 103 S HA 0.512 4.967 4.470 -0.025 0.000 0.257 103 S C 1.246 175.823 174.600 -0.038 0.000 1.265 103 S CA -0.180 58.019 58.200 -0.001 0.000 0.980 103 S CB -0.729 62.403 63.200 -0.113 0.000 1.017 103 S HN 2.038 nan 8.310 nan 0.000 0.577 104 C N 0.330 119.500 119.300 -0.216 0.000 2.700 104 C HA 0.754 5.199 4.460 -0.025 0.000 0.397 104 C C -0.007 174.799 174.990 -0.307 0.000 1.301 104 C CA -1.223 57.529 59.018 -0.443 0.000 2.219 104 C CB -1.596 25.970 27.740 -0.290 0.000 2.699 104 C HN 0.730 nan 8.230 nan 0.000 0.669 105 F N 0.962 120.868 119.950 -0.074 0.000 2.588 105 F HA 0.760 5.274 4.527 -0.022 0.000 0.314 105 F C 0.142 176.015 175.800 0.121 0.000 1.069 105 F CA -1.082 56.924 58.000 0.009 0.000 0.931 105 F CB 0.294 39.294 39.000 0.001 0.000 1.260 105 F HN 0.849 nan 8.300 nan 0.000 0.465 106 S N -0.327 115.599 115.700 0.376 0.000 2.655 106 S HA 0.205 4.660 4.470 -0.025 0.000 0.265 106 S C 0.960 175.752 174.600 0.321 0.000 1.240 106 S CA 0.129 58.544 58.200 0.358 0.000 0.986 106 S CB 1.204 64.510 63.200 0.178 0.000 0.985 106 S HN 0.939 nan 8.310 nan 0.000 0.562 107 E N 0.821 121.147 120.200 0.210 0.000 2.077 107 E HA -0.182 4.154 4.350 -0.025 0.000 0.193 107 E C 1.718 178.243 176.600 -0.126 0.000 0.989 107 E CA 1.207 57.582 56.400 -0.041 0.000 0.800 107 E CB -0.170 29.508 29.700 -0.036 0.000 0.746 107 E HN 0.678 nan 8.360 nan 0.000 0.452 108 K N 0.171 120.545 120.400 -0.042 0.000 2.148 108 K HA -0.138 4.167 4.320 -0.025 0.000 0.204 108 K C 2.060 178.581 176.600 -0.132 0.000 1.050 108 K CA 1.406 57.645 56.287 -0.080 0.000 0.942 108 K CB -0.015 32.466 32.500 -0.031 0.000 0.724 108 K HN 0.260 nan 8.250 nan 0.000 0.446 109 E N 0.812 120.960 120.200 -0.087 0.000 2.152 109 E HA -0.168 4.167 4.350 -0.025 0.000 0.192 109 E C 1.950 178.351 176.600 -0.331 0.000 0.983 109 E CA 0.545 56.870 56.400 -0.125 0.000 0.818 109 E CB -0.041 29.678 29.700 0.032 0.000 0.758 109 E HN 0.107 nan 8.360 nan 0.000 0.467 110 L N 1.713 122.648 121.223 -0.481 0.000 2.046 110 L HA -0.184 4.141 4.340 -0.025 0.000 0.208 110 L C 1.837 178.329 176.870 -0.630 0.000 1.077 110 L CA 1.857 56.195 54.840 -0.838 0.000 0.747 110 L CB -0.198 41.333 42.059 -0.880 0.000 0.896 110 L HN -0.004 nan 8.230 nan 0.000 0.432 111 E N -0.130 119.776 120.200 -0.489 0.000 2.051 111 E HA -0.219 4.117 4.350 -0.025 0.000 0.192 111 E C 2.223 178.621 176.600 -0.338 0.000 0.991 111 E CA 1.216 57.395 56.400 -0.369 0.000 0.799 111 E CB -0.399 29.163 29.700 -0.229 0.000 0.748 111 E HN 0.678 nan 8.360 nan 0.000 0.449 112 A N 1.172 123.804 122.820 -0.313 0.000 1.908 112 A HA -0.215 4.090 4.320 -0.025 0.000 0.218 112 A C 2.189 179.529 177.584 -0.406 0.000 1.181 112 A CA 1.286 53.138 52.037 -0.308 0.000 0.627 112 A CB -0.663 18.173 19.000 -0.273 0.000 0.818 112 A HN 0.159 nan 8.150 nan 0.000 0.445 113 I N -0.463 119.811 120.570 -0.494 0.000 2.142 113 I HA -0.270 3.885 4.170 -0.025 0.000 0.240 113 I C 2.425 178.215 176.117 -0.546 0.000 1.078 113 I CA 1.248 62.225 61.300 -0.537 0.000 1.343 113 I CB -0.349 37.332 38.000 -0.532 0.000 1.046 113 I HN 0.304 nan 8.210 nan 0.000 0.405 114 L N 0.474 121.310 121.223 -0.645 0.000 2.042 114 L HA -0.263 4.062 4.340 -0.025 0.000 0.210 114 L C 2.599 179.212 176.870 -0.428 0.000 1.076 114 L CA 1.519 55.965 54.840 -0.657 0.000 0.749 114 L CB -0.580 41.132 42.059 -0.580 0.000 0.893 114 L HN 0.239 nan 8.230 nan 0.000 0.432 115 K N 0.255 120.450 120.400 -0.341 0.000 2.211 115 K HA -0.227 4.078 4.320 -0.025 0.000 0.203 115 K C 2.167 178.623 176.600 -0.239 0.000 1.050 115 K CA 1.181 57.318 56.287 -0.249 0.000 0.945 115 K CB 0.180 32.555 32.500 -0.208 0.000 0.732 115 K HN -0.022 nan 8.250 nan 0.000 0.451 116 K N 0.886 121.116 120.400 -0.283 0.000 2.067 116 K HA -0.038 4.267 4.320 -0.025 0.000 0.203 116 K C 0.432 176.899 176.600 -0.223 0.000 1.048 116 K CA 0.810 56.956 56.287 -0.236 0.000 0.954 116 K CB -0.214 32.109 32.500 -0.295 0.000 0.737 116 K HN 0.044 nan 8.250 nan 0.000 0.444 117 V N 1.041 120.759 119.914 -0.327 0.000 2.843 117 V HA 0.258 4.363 4.120 -0.025 0.000 0.305 117 V C -1.925 173.889 176.094 -0.467 0.000 1.065 117 V CA -1.321 60.660 62.300 -0.533 0.000 1.116 117 V CB 0.439 31.713 31.823 -0.914 0.000 0.968 117 V HN 0.263 nan 8.190 nan 0.000 0.487 118 P HA 0.274 nan 4.420 nan 0.000 0.228 118 P C -0.340 176.875 177.300 -0.142 0.000 1.748 118 P CA 0.211 63.180 63.100 -0.219 0.000 0.909 118 P CB -0.112 31.535 31.700 -0.088 0.000 1.882 119 V N -3.010 116.801 119.914 -0.170 0.000 3.230 119 V HA 0.570 4.676 4.120 -0.025 0.000 0.302 119 V C -0.851 175.207 176.094 -0.061 0.000 1.421 119 V CA -1.498 60.778 62.300 -0.041 0.000 1.065 119 V CB 1.916 33.793 31.823 0.090 0.000 1.097 119 V HN -0.140 nan 8.190 nan 0.000 0.460 120 K N 0.874 121.273 120.400 -0.001 0.000 2.095 120 K HA 0.582 4.887 4.320 -0.025 0.000 0.252 120 K C -2.192 174.408 176.600 -0.001 0.000 0.977 120 K CA -1.646 54.627 56.287 -0.025 0.000 0.900 120 K CB 1.340 33.839 32.500 -0.003 0.000 1.060 120 K HN 0.424 nan 8.250 nan 0.000 0.449 121 P HA -0.298 nan 4.420 nan 0.000 0.218 121 P C 0.912 178.250 177.300 0.064 0.000 1.152 121 P CA 1.609 64.699 63.100 -0.016 0.000 0.857 121 P CB 0.102 31.776 31.700 -0.043 0.000 0.787 122 S N -0.758 114.968 115.700 0.043 0.000 2.447 122 S HA -0.193 4.262 4.470 -0.025 0.000 0.233 122 S C 1.516 176.154 174.600 0.062 0.000 1.006 122 S CA 0.822 59.046 58.200 0.040 0.000 0.957 122 S CB -1.093 62.132 63.200 0.042 0.000 0.773 122 S HN 0.399 nan 8.310 nan 0.000 0.507 123 Q N -0.586 119.295 119.800 0.135 0.000 2.198 123 Q HA 0.417 4.742 4.340 -0.025 0.000 0.209 123 Q C -0.475 175.743 176.000 0.363 0.000 0.848 123 Q CA -0.473 55.477 55.803 0.244 0.000 0.974 123 Q CB -0.073 28.809 28.738 0.242 0.000 1.115 123 Q HN 0.539 nan 8.270 nan 0.000 0.494 124 F N 1.359 121.333 119.950 0.040 0.000 2.420 124 F HA 0.416 4.930 4.527 -0.021 0.000 0.342 124 F C -1.160 174.578 175.800 -0.103 0.000 1.113 124 F CA -1.212 56.863 58.000 0.124 0.000 1.059 124 F CB 0.855 39.880 39.000 0.042 0.000 1.128 124 F HN -0.087 nan 8.300 nan 0.000 0.475 125 Y N 4.046 124.147 120.300 -0.332 0.000 2.338 125 Y HA 0.201 4.739 4.550 -0.021 0.000 0.328 125 Y C -0.567 175.160 175.900 -0.289 0.000 0.965 125 Y CA -1.195 56.838 58.100 -0.111 0.000 1.208 125 Y CB 1.081 39.637 38.460 0.160 0.000 1.132 125 Y HN 0.497 nan 8.280 nan 0.000 0.469 126 D N 3.196 123.620 120.400 0.040 0.000 2.352 126 D HA 0.192 4.817 4.640 -0.025 0.000 0.245 126 D C -0.892 175.513 176.300 0.175 0.000 1.224 126 D CA 0.054 54.218 54.000 0.274 0.000 0.879 126 D CB 0.815 41.982 40.800 0.612 0.000 1.057 126 D HN 0.221 nan 8.370 nan 0.000 0.491 127 V N 4.995 124.957 119.914 0.080 0.000 2.304 127 V HA 0.114 4.219 4.120 -0.025 0.000 0.262 127 V C 0.218 176.193 176.094 -0.199 0.000 1.061 127 V CA -0.764 61.503 62.300 -0.055 0.000 0.872 127 V CB 0.747 32.568 31.823 -0.004 0.000 1.077 127 V HN 0.541 nan 8.190 nan 0.000 0.480 128 D N 4.651 124.854 120.400 -0.328 0.000 2.336 128 D HA 0.193 4.818 4.640 -0.025 0.000 0.249 128 D C 0.692 176.718 176.300 -0.457 0.000 1.213 128 D CA -0.039 53.672 54.000 -0.482 0.000 0.870 128 D CB 1.214 41.989 40.800 -0.041 0.000 1.076 128 D HN 0.448 nan 8.370 nan 0.000 0.483 129 L N 3.320 124.224 121.223 -0.531 0.000 2.611 129 L HA 0.221 4.546 4.340 -0.025 0.000 0.229 129 L C 0.971 177.670 176.870 -0.284 0.000 1.137 129 L CA -0.116 54.463 54.840 -0.435 0.000 0.901 129 L CB -0.047 41.710 42.059 -0.504 0.000 1.098 129 L HN 0.073 nan 8.230 nan 0.000 0.456 130 R N 0.190 120.540 120.500 -0.250 0.000 2.267 130 R HA 0.215 4.540 4.340 -0.025 0.000 0.319 130 R C 1.247 177.533 176.300 -0.024 0.000 1.067 130 R CA 0.117 56.120 56.100 -0.163 0.000 0.936 130 R CB 1.084 31.174 30.300 -0.350 0.000 1.006 130 R HN 0.072 nan 8.270 nan 0.000 0.452 131 G N 2.818 111.617 108.800 -0.002 0.000 2.539 131 G HA2 -0.138 3.807 3.960 -0.025 0.000 0.215 131 G HA3 -0.138 3.807 3.960 -0.025 0.000 0.215 131 G C 0.269 175.222 174.900 0.089 0.000 1.141 131 G CA -0.122 45.004 45.100 0.043 0.000 0.806 131 G HN 0.650 nan 8.290 nan 0.000 0.533 132 E N 1.368 121.623 120.200 0.091 0.000 2.398 132 E HA 0.152 4.487 4.350 -0.025 0.000 0.263 132 E C -0.667 176.078 176.600 0.243 0.000 1.046 132 E CA -0.205 56.271 56.400 0.126 0.000 0.908 132 E CB 0.751 30.500 29.700 0.082 0.000 0.963 132 E HN -0.072 nan 8.360 nan 0.000 0.431 133 S N 2.914 118.749 115.700 0.225 0.000 2.510 133 S HA 0.146 4.601 4.470 -0.025 0.000 0.279 133 S C 0.052 174.951 174.600 0.499 0.000 1.284 133 S CA -0.386 57.967 58.200 0.255 0.000 1.059 133 S CB -0.127 63.086 63.200 0.021 0.000 0.901 133 S HN 0.611 nan 8.310 nan 0.000 0.491 134 H N 0.231 119.445 119.070 0.240 0.000 2.977 134 H HA 0.877 5.418 4.556 -0.025 0.000 0.350 134 H C -0.017 175.414 175.328 0.172 0.000 1.238 134 H CA -0.990 55.175 56.048 0.195 0.000 1.124 134 H CB 1.251 31.049 29.762 0.061 0.000 1.866 134 H HN 0.730 nan 8.280 nan 0.000 0.550 135 G N -0.523 108.302 108.800 0.041 0.000 2.494 135 G HA2 0.420 4.365 3.960 -0.025 0.000 0.308 135 G HA3 0.420 4.365 3.960 -0.025 0.000 0.308 135 G C -2.379 172.356 174.900 -0.274 0.000 1.263 135 G CA -0.881 44.214 45.100 -0.010 0.000 0.840 135 G HN 0.471 nan 8.290 nan 0.000 0.479 136 Y N -0.495 119.813 120.300 0.014 0.000 2.421 136 Y HA 0.593 5.130 4.550 -0.021 0.000 0.339 136 Y C -0.062 175.807 175.900 -0.053 0.000 0.996 136 Y CA -0.684 57.414 58.100 -0.004 0.000 1.046 136 Y CB 2.483 40.964 38.460 0.035 0.000 1.226 136 Y HN 0.291 nan 8.280 nan 0.000 0.445 137 L N 4.476 125.702 121.223 0.006 0.000 2.264 137 L HA 0.318 4.643 4.340 -0.025 0.000 0.287 137 L C -0.078 176.847 176.870 0.092 0.000 1.039 137 L CA -0.153 54.626 54.840 -0.101 0.000 0.829 137 L CB 0.560 42.428 42.059 -0.320 0.000 1.211 137 L HN 0.923 nan 8.230 nan 0.000 0.427 138 N N 2.620 121.415 118.700 0.159 0.000 1.293 138 N HA -0.247 4.478 4.740 -0.025 0.000 0.140 138 N C 1.087 176.699 175.510 0.171 0.000 0.753 138 N CA 2.145 55.291 53.050 0.159 0.000 0.979 138 N CB -0.989 37.591 38.487 0.155 0.000 1.228 138 N HN 0.769 nan 8.380 nan 0.000 0.509 139 G N -1.391 107.504 108.800 0.157 0.000 3.233 139 G HA2 0.240 4.186 3.960 -0.025 0.000 0.234 139 G HA3 0.240 4.186 3.960 -0.025 0.000 0.234 139 G C -0.374 174.685 174.900 0.266 0.000 1.137 139 G CA 0.572 45.784 45.100 0.187 0.000 0.763 139 G HN 0.433 nan 8.290 nan 0.000 0.549 140 T N 1.676 116.352 114.554 0.203 0.000 2.771 140 T HA 0.572 4.907 4.350 -0.025 0.000 0.291 140 T C 0.411 175.104 174.700 -0.011 0.000 0.954 140 T CA -0.177 61.987 62.100 0.107 0.000 1.045 140 T CB 1.608 70.496 68.868 0.033 0.000 0.917 140 T HN 0.279 nan 8.240 nan 0.000 0.484 141 A N 3.345 126.088 122.820 -0.129 0.000 2.409 141 A HA 0.638 4.943 4.320 -0.025 0.000 0.262 141 A C 0.316 177.716 177.584 -0.308 0.000 1.113 141 A CA -0.506 51.248 52.037 -0.473 0.000 0.790 141 A CB -0.044 18.746 19.000 -0.349 0.000 1.046 141 A HN 0.916 nan 8.150 nan 0.000 0.496 142 V N 0.135 119.835 119.914 -0.356 0.000 3.130 142 V HA 0.990 5.095 4.120 -0.025 0.000 0.310 142 V C -0.339 175.586 176.094 -0.282 0.000 1.158 142 V CA -0.046 62.063 62.300 -0.319 0.000 1.029 142 V CB 1.610 33.191 31.823 -0.404 0.000 1.057 142 V HN 1.705 nan 8.190 nan 0.000 0.436 143 S N 0.223 115.718 115.700 -0.343 0.000 2.565 143 S HA 0.601 5.056 4.470 -0.025 0.000 0.269 143 S C -1.517 172.932 174.600 -0.250 0.000 1.153 143 S CA -0.730 57.378 58.200 -0.154 0.000 0.835 143 S CB 1.696 64.880 63.200 -0.026 0.000 1.122 143 S HN 1.020 nan 8.310 nan 0.000 0.462 144 W N 2.048 123.341 121.300 -0.011 0.000 2.358 144 W HA 0.450 5.094 4.660 -0.026 0.000 0.307 144 W C -0.819 175.706 176.519 0.009 0.000 1.203 144 W CA -0.616 56.731 57.345 0.005 0.000 1.279 144 W CB 0.888 30.344 29.460 -0.007 0.000 1.264 144 W HN 0.636 nan 8.180 nan 0.000 0.474 145 F N 3.189 123.121 119.950 -0.030 0.000 2.443 145 F HA 0.669 5.181 4.527 -0.025 0.000 0.335 145 F C -0.423 175.352 175.800 -0.040 0.000 1.104 145 F CA -0.637 57.293 58.000 -0.117 0.000 1.013 145 F CB 0.924 39.745 39.000 -0.299 0.000 1.136 145 F HN 0.251 nan 8.300 nan 0.000 0.470 146 A N 4.565 126.801 122.820 -0.974 0.000 2.469 146 A HA 0.446 4.751 4.320 -0.025 0.000 0.299 146 A C -0.946 175.928 177.584 -1.182 0.000 1.098 146 A CA -1.183 50.409 52.037 -0.741 0.000 0.737 146 A CB 0.806 19.643 19.000 -0.272 0.000 1.312 146 A HN 0.869 nan 8.150 nan 0.000 0.414 147 N N 1.788 120.098 118.700 -0.650 0.000 2.219 147 N HA 0.090 4.815 4.740 -0.025 0.000 0.263 147 N C -0.277 174.871 175.510 -0.604 0.000 1.269 147 N CA 0.737 53.444 53.050 -0.570 0.000 0.831 147 N CB -0.086 38.188 38.487 -0.356 0.000 1.059 147 N HN 0.714 nan 8.380 nan 0.000 0.475 148 H N 0.373 119.155 119.070 -0.479 0.000 3.237 148 H HA -0.193 4.348 4.556 -0.025 0.000 0.231 148 H C -0.112 174.840 175.328 -0.627 0.000 1.148 148 H CA 1.134 56.764 56.048 -0.697 0.000 1.155 148 H CB -1.429 27.390 29.762 -1.571 0.000 1.210 148 H HN 0.917 nan 8.280 nan 0.000 0.317 149 D N -1.582 118.553 120.400 -0.442 0.000 2.716 149 D HA -0.179 4.446 4.640 -0.025 0.000 0.239 149 D C -0.422 175.850 176.300 -0.047 0.000 1.125 149 D CA 1.081 54.922 54.000 -0.264 0.000 0.681 149 D CB -1.228 39.566 40.800 -0.009 0.000 1.070 149 D HN 0.541 nan 8.370 nan 0.000 0.432 150 W N 0.162 121.389 121.300 -0.121 0.000 1.931 150 W HA 0.633 5.278 4.660 -0.025 0.000 0.346 150 W C 1.680 178.155 176.519 -0.073 0.000 0.775 150 W CA -0.395 56.930 57.345 -0.034 0.000 2.738 150 W CB -0.012 29.466 29.460 0.029 0.000 1.908 150 W HN 0.204 nan 8.180 nan 0.000 0.665 151 G N 1.484 110.334 108.800 0.084 0.000 2.469 151 G HA2 -0.291 3.654 3.960 -0.025 0.000 0.220 151 G HA3 -0.291 3.654 3.960 -0.025 0.000 0.220 151 G C 1.120 176.051 174.900 0.053 0.000 1.136 151 G CA 0.929 46.053 45.100 0.039 0.000 0.759 151 G HN 0.110 nan 8.290 nan 0.000 0.562 152 N N 0.863 119.607 118.700 0.074 0.000 2.328 152 N HA 0.098 4.823 4.740 -0.025 0.000 0.247 152 N C -0.563 174.966 175.510 0.031 0.000 1.165 152 N CA -0.359 52.712 53.050 0.035 0.000 0.873 152 N CB 0.431 38.934 38.487 0.027 0.000 1.125 152 N HN 0.168 nan 8.380 nan 0.000 0.513 153 D N 0.635 121.061 120.400 0.045 0.000 2.772 153 D HA 0.001 4.626 4.640 -0.025 0.000 0.227 153 D C 1.397 177.666 176.300 -0.053 0.000 1.114 153 D CA 1.670 55.642 54.000 -0.046 0.000 0.832 153 D CB 0.103 40.879 40.800 -0.041 0.000 1.154 153 D HN 0.502 nan 8.370 nan 0.000 0.514 154 G N 3.522 112.276 108.800 -0.077 0.000 2.168 154 G HA2 -0.346 3.599 3.960 -0.025 0.000 0.263 154 G HA3 -0.346 3.599 3.960 -0.025 0.000 0.263 154 G C 0.565 175.479 174.900 0.023 0.000 0.977 154 G CA 0.485 45.564 45.100 -0.035 0.000 0.659 154 G HN 0.645 nan 8.290 nan 0.000 0.533 155 R N 0.794 121.306 120.500 0.020 0.000 2.459 155 R HA 0.558 4.883 4.340 -0.025 0.000 0.281 155 R C 1.178 177.509 176.300 0.052 0.000 1.050 155 R CA 0.267 56.389 56.100 0.036 0.000 1.055 155 R CB 0.703 31.006 30.300 0.004 0.000 1.045 155 R HN 0.358 nan 8.270 nan 0.000 0.495 156 T N -2.243 112.361 114.554 0.082 0.000 2.816 156 T HA 0.052 4.387 4.350 -0.025 0.000 0.282 156 T C 1.119 175.852 174.700 0.054 0.000 0.993 156 T CA -0.782 61.368 62.100 0.085 0.000 0.994 156 T CB 1.361 70.307 68.868 0.130 0.000 1.025 156 T HN 0.715 nan 8.240 nan 0.000 0.529 157 E N 0.054 120.282 120.200 0.046 0.000 2.153 157 E HA -0.208 4.127 4.350 -0.025 0.000 0.194 157 E C 1.102 177.722 176.600 0.032 0.000 0.988 157 E CA 1.304 57.719 56.400 0.026 0.000 0.811 157 E CB -0.164 29.546 29.700 0.016 0.000 0.746 157 E HN 0.663 nan 8.360 nan 0.000 0.466 158 D N 0.048 120.481 120.400 0.054 0.000 2.178 158 D HA -0.140 4.485 4.640 -0.025 0.000 0.201 158 D C 1.645 177.978 176.300 0.054 0.000 0.980 158 D CA 0.846 54.885 54.000 0.065 0.000 0.842 158 D CB 0.046 40.901 40.800 0.092 0.000 0.948 158 D HN 0.269 nan 8.370 nan 0.000 0.472 159 I N -0.132 120.457 120.570 0.031 0.000 2.731 159 I HA -0.008 4.148 4.170 -0.025 0.000 0.260 159 I C 2.189 178.284 176.117 -0.037 0.000 1.138 159 I CA 0.267 61.550 61.300 -0.028 0.000 1.461 159 I CB 0.098 38.034 38.000 -0.106 0.000 1.128 159 I HN -0.059 nan 8.210 nan 0.000 0.438 160 I N 0.178 120.735 120.570 -0.022 0.000 2.163 160 I HA -0.284 3.871 4.170 -0.025 0.000 0.240 160 I C 2.395 178.490 176.117 -0.037 0.000 1.081 160 I CA 1.573 62.855 61.300 -0.031 0.000 1.353 160 I CB -0.267 37.730 38.000 -0.006 0.000 1.054 160 I HN 0.090 nan 8.210 nan 0.000 0.407 161 I N 1.185 121.744 120.570 -0.018 0.000 2.151 161 I HA -0.225 3.930 4.170 -0.025 0.000 0.243 161 I C -0.344 175.749 176.117 -0.041 0.000 1.080 161 I CA 1.645 62.934 61.300 -0.019 0.000 1.339 161 I CB -1.836 36.166 38.000 0.003 0.000 1.039 161 I HN 0.230 nan 8.210 nan 0.000 0.409 162 P HA -0.139 nan 4.420 nan 0.000 0.222 162 P C 1.883 179.119 177.300 -0.108 0.000 1.153 162 P CA 1.086 64.154 63.100 -0.052 0.000 0.798 162 P CB 0.005 31.694 31.700 -0.019 0.000 0.796 163 L N 1.066 122.222 121.223 -0.111 0.000 2.056 163 L HA -0.097 4.228 4.340 -0.025 0.000 0.207 163 L C 2.527 179.257 176.870 -0.233 0.000 1.078 163 L CA 1.948 56.693 54.840 -0.158 0.000 0.749 163 L CB -1.455 40.516 42.059 -0.147 0.000 0.901 163 L HN -0.096 nan 8.230 nan 0.000 0.433 164 E N -0.466 119.612 120.200 -0.203 0.000 2.051 164 E HA -0.331 4.004 4.350 -0.025 0.000 0.192 164 E C 2.206 178.679 176.600 -0.211 0.000 0.991 164 E CA 1.441 57.694 56.400 -0.244 0.000 0.799 164 E CB -0.076 29.540 29.700 -0.140 0.000 0.748 164 E HN 0.393 nan 8.360 nan 0.000 0.449 165 K N 1.200 121.518 120.400 -0.138 0.000 2.063 165 K HA -0.230 4.075 4.320 -0.025 0.000 0.208 165 K C 2.023 178.560 176.600 -0.106 0.000 1.048 165 K CA 2.021 58.252 56.287 -0.095 0.000 0.928 165 K CB -0.202 32.259 32.500 -0.064 0.000 0.713 165 K HN 0.248 nan 8.250 nan 0.000 0.442 166 E N -0.143 119.959 120.200 -0.162 0.000 2.150 166 E HA -0.224 4.111 4.350 -0.025 0.000 0.193 166 E C 1.860 178.352 176.600 -0.180 0.000 0.985 166 E CA 0.987 57.279 56.400 -0.181 0.000 0.814 166 E CB 0.026 29.494 29.700 -0.386 0.000 0.752 166 E HN 0.455 nan 8.360 nan 0.000 0.466 167 Q N 0.266 119.875 119.800 -0.317 0.000 2.079 167 Q HA -0.091 4.234 4.340 -0.025 0.000 0.200 167 Q C 2.407 178.283 176.000 -0.207 0.000 0.974 167 Q CA 1.266 56.774 55.803 -0.492 0.000 0.840 167 Q CB 0.019 28.030 28.738 -1.211 0.000 0.898 167 Q HN 0.349 nan 8.270 nan 0.000 0.430 168 L N 0.033 121.191 121.223 -0.108 0.000 2.093 168 L HA -0.149 4.176 4.340 -0.025 0.000 0.208 168 L C 2.425 179.354 176.870 0.098 0.000 1.085 168 L CA 0.872 55.792 54.840 0.133 0.000 0.755 168 L CB -0.446 41.670 42.059 0.096 0.000 0.904 168 L HN 0.213 nan 8.230 nan 0.000 0.435 169 A N -1.265 121.581 122.820 0.042 0.000 1.969 169 A HA -0.209 4.096 4.320 -0.025 0.000 0.218 169 A C 2.491 180.128 177.584 0.088 0.000 1.169 169 A CA 1.795 53.870 52.037 0.063 0.000 0.635 169 A CB -0.610 18.421 19.000 0.052 0.000 0.810 169 A HN 0.324 nan 8.150 nan 0.000 0.445 170 S N -0.615 115.133 115.700 0.080 0.000 2.440 170 S HA -0.058 4.397 4.470 -0.025 0.000 0.238 170 S C 1.671 176.355 174.600 0.142 0.000 1.010 170 S CA 1.241 59.502 58.200 0.101 0.000 0.972 170 S CB -0.474 62.776 63.200 0.083 0.000 0.774 170 S HN 0.529 nan 8.310 nan 0.000 0.501 171 L N 0.142 121.465 121.223 0.168 0.000 2.307 171 L HA 0.169 4.494 4.340 -0.025 0.000 0.211 171 L C 1.012 178.031 176.870 0.249 0.000 1.099 171 L CA 0.350 55.309 54.840 0.199 0.000 0.816 171 L CB -0.291 41.846 42.059 0.129 0.000 0.952 171 L HN 0.057 nan 8.230 nan 0.000 0.455 172 K N 0.501 121.016 120.400 0.192 0.000 2.485 172 K HA 0.192 4.497 4.320 -0.025 0.000 0.277 172 K C 1.030 177.714 176.600 0.140 0.000 0.990 172 K CA 0.802 57.198 56.287 0.182 0.000 0.994 172 K CB 0.547 33.119 32.500 0.120 0.000 0.906 172 K HN 0.240 nan 8.250 nan 0.000 0.488 173 G N 1.389 110.254 108.800 0.109 0.000 2.611 173 G HA2 -0.254 3.691 3.960 -0.025 0.000 0.208 173 G HA3 -0.254 3.691 3.960 -0.025 0.000 0.208 173 G C 0.179 175.096 174.900 0.027 0.000 1.201 173 G CA -0.066 45.069 45.100 0.058 0.000 0.739 173 G HN 0.570 nan 8.290 nan 0.000 0.528 174 S N 0.628 116.365 115.700 0.062 0.000 2.600 174 S HA 0.516 4.971 4.470 -0.025 0.000 0.265 174 S C 1.445 175.930 174.600 -0.192 0.000 1.325 174 S CA 0.950 59.156 58.200 0.009 0.000 1.002 174 S CB 1.457 64.721 63.200 0.107 0.000 0.921 174 S HN 1.288 nan 8.310 nan 0.000 0.554 175 T N -2.768 111.617 114.554 -0.281 0.000 2.986 175 T HA 0.327 4.662 4.350 -0.025 0.000 0.264 175 T C -0.091 174.329 174.700 -0.467 0.000 0.964 175 T CA -0.151 61.628 62.100 -0.535 0.000 0.895 175 T CB -0.034 68.668 68.868 -0.277 0.000 1.163 175 T HN 0.299 nan 8.240 nan 0.000 0.517 176 V N 1.407 121.226 119.914 -0.159 0.000 2.709 176 V HA 0.745 4.851 4.120 -0.025 0.000 0.308 176 V C -1.021 175.194 176.094 0.202 0.000 1.062 176 V CA -0.950 61.374 62.300 0.040 0.000 0.901 176 V CB 2.153 33.986 31.823 0.016 0.000 1.003 176 V HN 0.108 nan 8.190 nan 0.000 0.425 177 K N 1.644 122.214 120.400 0.283 0.000 2.525 177 K HA 0.460 4.765 4.320 -0.025 0.000 0.254 177 K C -0.763 175.904 176.600 0.112 0.000 0.934 177 K CA -0.413 55.999 56.287 0.209 0.000 0.802 177 K CB 2.314 34.930 32.500 0.193 0.000 1.295 177 K HN 0.700 nan 8.250 nan 0.000 0.433 178 S N 4.168 119.858 115.700 -0.018 0.000 2.416 178 S HA 0.382 4.837 4.470 -0.025 0.000 0.287 178 S C -0.157 174.244 174.600 -0.331 0.000 1.139 178 S CA -0.646 57.356 58.200 -0.330 0.000 1.058 178 S CB -0.183 62.740 63.200 -0.461 0.000 0.967 178 S HN 0.322 nan 8.310 nan 0.000 0.495 179 I N 5.974 126.367 120.570 -0.295 0.000 2.362 179 I HA 0.290 4.445 4.170 -0.025 0.000 0.289 179 I C -0.258 175.728 176.117 -0.219 0.000 0.994 179 I CA -1.021 60.124 61.300 -0.258 0.000 1.158 179 I CB 0.504 38.400 38.000 -0.174 0.000 1.315 179 I HN 0.571 nan 8.210 nan 0.000 0.451 180 Y N 5.467 125.691 120.300 -0.127 0.000 2.788 180 Y HA 0.017 4.552 4.550 -0.025 0.000 0.341 180 Y C 1.343 177.200 175.900 -0.072 0.000 1.258 180 Y CA 0.730 58.775 58.100 -0.092 0.000 1.503 180 Y CB 0.380 38.803 38.460 -0.063 0.000 1.325 180 Y HN 0.448 nan 8.280 nan 0.000 0.614 181 R N 0.979 121.568 120.500 0.149 0.000 2.608 181 R HA 0.602 4.927 4.340 -0.025 0.000 0.255 181 R C -1.559 174.824 176.300 0.138 0.000 1.086 181 R CA -0.861 55.293 56.100 0.090 0.000 1.125 181 R CB 0.903 31.226 30.300 0.039 0.000 1.193 181 R HN 0.579 nan 8.270 nan 0.000 0.553 182 F N 0.168 120.059 119.950 -0.097 0.000 2.588 182 F HA 0.175 4.687 4.527 -0.025 0.000 0.314 182 F C -1.282 174.447 175.800 -0.118 0.000 1.134 182 F CA -1.023 56.877 58.000 -0.166 0.000 0.961 182 F CB 1.746 40.607 39.000 -0.232 0.000 1.239 182 F HN 0.350 nan 8.300 nan 0.000 0.448 183 D N 4.407 124.376 120.400 -0.718 0.000 2.380 183 D HA 0.167 4.792 4.640 -0.025 0.000 0.230 183 D C 0.661 176.641 176.300 -0.533 0.000 1.154 183 D CA 0.130 53.845 54.000 -0.474 0.000 0.859 183 D CB 0.802 41.367 40.800 -0.391 0.000 1.045 183 D HN 0.500 nan 8.370 nan 0.000 0.495 184 D N 2.924 123.238 120.400 -0.144 0.000 2.144 184 D HA -0.167 4.458 4.640 -0.025 0.000 0.199 184 D C 1.519 177.813 176.300 -0.011 0.000 0.984 184 D CA 0.809 54.841 54.000 0.053 0.000 0.834 184 D CB 0.299 41.174 40.800 0.125 0.000 0.955 184 D HN 0.507 nan 8.370 nan 0.000 0.465 185 K N 0.870 121.232 120.400 -0.063 0.000 2.148 185 K HA -0.096 4.209 4.320 -0.025 0.000 0.204 185 K C 1.319 177.873 176.600 -0.076 0.000 1.050 185 K CA 0.987 57.245 56.287 -0.048 0.000 0.942 185 K CB 0.250 32.721 32.500 -0.049 0.000 0.724 185 K HN 0.002 nan 8.250 nan 0.000 0.446 186 K N -0.123 120.184 120.400 -0.156 0.000 2.373 186 K HA 0.145 4.450 4.320 -0.025 0.000 0.200 186 K C -0.331 176.136 176.600 -0.221 0.000 1.054 186 K CA -0.150 56.040 56.287 -0.162 0.000 1.065 186 K CB 0.566 32.961 32.500 -0.175 0.000 0.886 186 K HN 0.092 nan 8.250 nan 0.000 0.546 187 N N 1.711 120.202 118.700 -0.348 0.000 2.667 187 N HA -0.135 4.591 4.740 -0.025 0.000 0.263 187 N C -0.990 174.213 175.510 -0.512 0.000 1.038 187 N CA 1.184 53.979 53.050 -0.425 0.000 0.749 187 N CB -1.045 37.463 38.487 0.036 0.000 0.892 187 N HN 0.139 nan 8.380 nan 0.000 0.546 188 V N -2.262 117.116 119.914 -0.894 0.000 2.841 188 V HA 0.576 4.682 4.120 -0.025 0.000 0.310 188 V C 0.673 176.384 176.094 -0.638 0.000 1.090 188 V CA -1.090 60.889 62.300 -0.534 0.000 0.930 188 V CB 2.428 34.065 31.823 -0.311 0.000 1.014 188 V HN 0.123 nan 8.190 nan 0.000 0.425 189 I N 4.344 124.749 120.570 -0.276 0.000 2.581 189 I HA 0.183 4.338 4.170 -0.025 0.000 0.285 189 I C 0.144 176.158 176.117 -0.171 0.000 1.129 189 I CA 0.463 61.664 61.300 -0.165 0.000 1.397 189 I CB 0.381 38.251 38.000 -0.217 0.000 1.399 189 I HN 0.517 nan 8.210 nan 0.000 0.537 190 L N 5.344 126.511 121.223 -0.094 0.000 2.440 190 L HA 0.390 4.715 4.340 -0.025 0.000 0.262 190 L C 0.701 177.613 176.870 0.069 0.000 1.072 190 L CA -0.867 53.945 54.840 -0.046 0.000 0.798 190 L CB 1.048 43.071 42.059 -0.060 0.000 1.307 190 L HN 0.591 nan 8.230 nan 0.000 0.475 191 S N 1.131 116.863 115.700 0.054 0.000 2.552 191 S HA 0.159 4.614 4.470 -0.025 0.000 0.289 191 S C -2.266 172.370 174.600 0.060 0.000 1.304 191 S CA -1.026 57.223 58.200 0.082 0.000 1.063 191 S CB 0.013 63.226 63.200 0.022 0.000 0.848 191 S HN 0.353 nan 8.310 nan 0.000 0.499 192 P HA 0.279 nan 4.420 nan 0.000 0.272 192 P C -0.181 176.976 177.300 -0.238 0.000 1.223 192 P CA -0.455 62.526 63.100 -0.198 0.000 0.784 192 P CB 0.852 32.269 31.700 -0.471 0.000 0.923 193 V N -0.373 119.383 119.914 -0.262 0.000 3.074 193 V HA 0.515 4.621 4.120 -0.025 0.000 0.314 193 V C -1.033 174.869 176.094 -0.319 0.000 1.117 193 V CA -1.138 61.025 62.300 -0.227 0.000 1.014 193 V CB 1.448 33.223 31.823 -0.079 0.000 1.057 193 V HN 0.278 nan 8.190 nan 0.000 0.438 194 Y N 1.029 121.315 120.300 -0.023 0.000 2.350 194 Y HA 0.670 5.205 4.550 -0.025 0.000 0.340 194 Y C 0.267 176.172 175.900 0.009 0.000 1.006 194 Y CA -0.400 57.692 58.100 -0.013 0.000 1.166 194 Y CB 1.627 40.081 38.460 -0.010 0.000 1.168 194 Y HN 0.523 nan 8.280 nan 0.000 0.502 195 V N 4.418 124.433 119.914 0.168 0.000 2.459 195 V HA 0.382 4.487 4.120 -0.025 0.000 0.295 195 V C -0.659 175.577 176.094 0.237 0.000 1.029 195 V CA -1.187 61.206 62.300 0.156 0.000 0.874 195 V CB 1.676 33.555 31.823 0.094 0.000 0.985 195 V HN 0.717 nan 8.190 nan 0.000 0.438 196 N N 3.507 122.321 118.700 0.191 0.000 2.372 196 N HA 0.745 5.470 4.740 -0.025 0.000 0.291 196 N C -1.240 174.384 175.510 0.192 0.000 1.024 196 N CA -0.597 52.528 53.050 0.125 0.000 0.873 196 N CB 1.668 40.177 38.487 0.037 0.000 1.206 196 N HN 0.776 nan 8.380 nan 0.000 0.486 197 Y N -0.937 119.381 120.300 0.030 0.000 2.625 197 Y HA 0.469 5.003 4.550 -0.026 0.000 0.338 197 Y C -0.143 175.774 175.900 0.029 0.000 1.123 197 Y CA -1.108 57.011 58.100 0.033 0.000 1.046 197 Y CB 1.170 39.654 38.460 0.041 0.000 1.299 197 Y HN 0.572 nan 8.280 nan 0.000 0.464 198 N N 0.218 118.965 118.700 0.080 0.000 2.193 198 N HA 0.165 4.890 4.740 -0.025 0.000 0.210 198 N C -0.971 174.611 175.510 0.119 0.000 1.215 198 N CA -0.534 52.524 53.050 0.013 0.000 0.901 198 N CB 0.903 39.393 38.487 0.006 0.000 1.060 198 N HN 0.661 nan 8.380 nan 0.000 0.508 199 K N 0.663 121.201 120.400 0.230 0.000 2.468 199 K HA 0.519 4.824 4.320 -0.025 0.000 0.252 199 K C -1.565 175.169 176.600 0.222 0.000 0.932 199 K CA -0.783 55.619 56.287 0.191 0.000 0.794 199 K CB 2.768 35.335 32.500 0.112 0.000 1.241 199 K HN -0.188 nan 8.250 nan 0.000 0.428 200 V N 3.222 123.239 119.914 0.171 0.000 2.459 200 V HA 0.567 4.672 4.120 -0.025 0.000 0.295 200 V C -0.413 175.739 176.094 0.097 0.000 1.029 200 V CA -0.703 61.664 62.300 0.113 0.000 0.874 200 V CB 1.281 33.170 31.823 0.110 0.000 0.985 200 V HN 0.785 nan 8.190 nan 0.000 0.438 201 R N 1.448 122.016 120.500 0.114 0.000 2.774 201 R HA 0.640 4.965 4.340 -0.025 0.000 0.272 201 R C -0.471 175.909 176.300 0.133 0.000 1.000 201 R CA -0.767 55.391 56.100 0.098 0.000 0.906 201 R CB 2.362 32.706 30.300 0.073 0.000 1.227 201 R HN 0.816 nan 8.270 nan 0.000 0.468 202 T N -2.464 112.121 114.554 0.051 0.000 2.899 202 T HA 0.096 4.431 4.350 -0.025 0.000 0.284 202 T C 1.051 175.772 174.700 0.034 0.000 1.004 202 T CA -0.708 61.398 62.100 0.011 0.000 1.043 202 T CB 1.570 70.381 68.868 -0.094 0.000 1.013 202 T HN 0.780 nan 8.240 nan 0.000 0.518 203 E N 0.206 120.438 120.200 0.053 0.000 2.160 203 E HA -0.244 4.091 4.350 -0.025 0.000 0.195 203 E C 1.903 178.329 176.600 -0.290 0.000 0.991 203 E CA 1.479 57.965 56.400 0.144 0.000 0.810 203 E CB -0.033 29.907 29.700 0.400 0.000 0.742 203 E HN 0.886 nan 8.360 nan 0.000 0.466 204 E N 0.320 120.083 120.200 -0.729 0.000 2.072 204 E HA -0.233 4.102 4.350 -0.025 0.000 0.191 204 E C 1.807 178.209 176.600 -0.331 0.000 0.985 204 E CA 1.341 57.155 56.400 -0.977 0.000 0.801 204 E CB 0.049 29.214 29.700 -0.892 0.000 0.750 204 E HN 0.353 nan 8.360 nan 0.000 0.452 205 E N 0.225 120.305 120.200 -0.201 0.000 2.072 205 E HA -0.190 4.145 4.350 -0.025 0.000 0.191 205 E C 2.111 178.669 176.600 -0.071 0.000 0.985 205 E CA 1.084 57.426 56.400 -0.097 0.000 0.801 205 E CB -0.157 29.506 29.700 -0.061 0.000 0.750 205 E HN 0.312 nan 8.360 nan 0.000 0.452 206 M N 0.929 120.469 119.600 -0.100 0.000 2.086 206 M HA -0.141 4.324 4.480 -0.025 0.000 0.261 206 M C 2.231 178.545 176.300 0.022 0.000 1.067 206 M CA 1.392 56.628 55.300 -0.107 0.000 1.116 206 M CB -0.173 32.180 32.600 -0.411 0.000 1.348 206 M HN 0.038 nan 8.290 nan 0.000 0.407 207 V N 0.772 120.691 119.914 0.009 0.000 2.307 207 V HA -0.288 3.817 4.120 -0.025 0.000 0.245 207 V C 2.286 178.456 176.094 0.128 0.000 1.045 207 V CA 1.786 64.154 62.300 0.114 0.000 1.024 207 V CB -0.715 31.242 31.823 0.224 0.000 0.651 207 V HN 0.476 nan 8.190 nan 0.000 0.449 208 K N -0.340 120.103 120.400 0.071 0.000 2.147 208 K HA -0.214 4.091 4.320 -0.025 0.000 0.205 208 K C 2.155 178.769 176.600 0.023 0.000 1.049 208 K CA 1.357 57.679 56.287 0.058 0.000 0.936 208 K CB -0.206 32.315 32.500 0.035 0.000 0.722 208 K HN 0.531 nan 8.250 nan 0.000 0.446 209 Q N -0.314 119.485 119.800 -0.002 0.000 2.439 209 Q HA -0.116 4.209 4.340 -0.025 0.000 0.211 209 Q C 0.931 176.804 176.000 -0.212 0.000 0.978 209 Q CA 0.817 56.563 55.803 -0.096 0.000 0.897 209 Q CB 0.118 28.783 28.738 -0.122 0.000 0.956 209 Q HN 0.460 nan 8.270 nan 0.000 0.483 210 H N -1.564 117.470 119.070 -0.060 0.000 2.520 210 H HA 0.167 4.710 4.556 -0.020 0.000 0.284 210 H C 0.920 176.208 175.328 -0.066 0.000 1.037 210 H CA 0.572 56.571 56.048 -0.080 0.000 1.168 210 H CB 0.959 30.651 29.762 -0.117 0.000 1.497 210 H HN 0.399 nan 8.280 nan 0.000 0.547 211 G N 1.140 109.958 108.800 0.029 0.000 2.153 211 G HA2 -0.258 3.687 3.960 -0.025 0.000 0.252 211 G HA3 -0.258 3.687 3.960 -0.025 0.000 0.252 211 G C 0.388 175.315 174.900 0.045 0.000 0.994 211 G CA 0.410 45.522 45.100 0.020 0.000 0.698 211 G HN 0.661 nan 8.290 nan 0.000 0.521 212 A N -0.692 122.182 122.820 0.090 0.000 2.282 212 A HA 0.828 5.133 4.320 -0.025 0.000 0.324 212 A C 0.217 177.862 177.584 0.102 0.000 1.119 212 A CA -0.638 51.481 52.037 0.137 0.000 0.880 212 A CB 0.786 19.966 19.000 0.300 0.000 1.294 212 A HN 0.291 nan 8.150 nan 0.000 0.493 213 N N -0.719 117.984 118.700 0.005 0.000 2.466 213 N HA 0.470 5.195 4.740 -0.025 0.000 0.294 213 N C -1.747 173.896 175.510 0.222 0.000 1.129 213 N CA 0.052 53.088 53.050 -0.024 0.000 0.931 213 N CB 1.744 39.887 38.487 -0.574 0.000 1.193 213 N HN 0.629 nan 8.380 nan 0.000 0.500 214 Y N 0.745 121.155 120.300 0.182 0.000 2.442 214 Y HA 0.566 5.101 4.550 -0.025 0.000 0.344 214 Y C -1.785 174.274 175.900 0.266 0.000 0.976 214 Y CA -1.162 57.071 58.100 0.220 0.000 1.040 214 Y CB 1.198 39.762 38.460 0.174 0.000 1.228 214 Y HN 0.459 nan 8.280 nan 0.000 0.451 215 F N 6.463 126.015 119.950 -0.663 0.000 2.573 215 F HA 0.621 5.132 4.527 -0.026 0.000 0.316 215 F C -1.595 173.707 175.800 -0.831 0.000 1.148 215 F CA -0.721 56.860 58.000 -0.698 0.000 0.940 215 F CB 1.161 39.556 39.000 -1.007 0.000 1.214 215 F HN 0.558 nan 8.300 nan 0.000 0.448 216 R N 5.538 125.258 120.500 -1.301 0.000 2.589 216 R HA 0.810 5.136 4.340 -0.025 0.000 0.293 216 R C -2.189 173.587 176.300 -0.873 0.000 0.963 216 R CA -0.497 55.077 56.100 -0.875 0.000 0.905 216 R CB 1.337 31.405 30.300 -0.387 0.000 1.144 216 R HN 0.803 nan 8.270 nan 0.000 0.459 217 L N 3.444 124.351 121.223 -0.527 0.000 2.406 217 L HA 0.399 4.724 4.340 -0.025 0.000 0.272 217 L C -0.286 176.465 176.870 -0.199 0.000 0.980 217 L CA -0.831 53.809 54.840 -0.332 0.000 0.831 217 L CB 2.477 44.371 42.059 -0.276 0.000 1.253 217 L HN 0.887 nan 8.230 nan 0.000 0.406 218 T N 1.461 115.949 114.554 -0.110 0.000 3.945 218 T HA 0.413 4.748 4.350 -0.025 0.000 0.306 218 T C 0.013 174.697 174.700 -0.027 0.000 1.475 218 T CA -0.472 61.600 62.100 -0.047 0.000 1.177 218 T CB -0.734 68.126 68.868 -0.013 0.000 1.272 218 T HN 0.257 nan 8.240 nan 0.000 0.930 219 L N 2.453 123.646 121.223 -0.051 0.000 2.326 219 L HA 0.342 4.667 4.340 -0.025 0.000 0.278 219 L C 0.668 177.561 176.870 0.038 0.000 1.092 219 L CA -1.066 53.767 54.840 -0.011 0.000 0.810 219 L CB 0.777 42.809 42.059 -0.044 0.000 1.153 219 L HN 0.382 nan 8.230 nan 0.000 0.439 220 Q N 1.685 121.546 119.800 0.102 0.000 2.314 220 Q HA 0.099 4.424 4.340 -0.025 0.000 0.258 220 Q C -0.583 175.537 176.000 0.200 0.000 0.954 220 Q CA -0.355 55.557 55.803 0.183 0.000 0.890 220 Q CB 1.238 30.105 28.738 0.215 0.000 1.210 220 Q HN 0.451 nan 8.270 nan 0.000 0.410 221 D N 0.875 121.397 120.400 0.204 0.000 2.400 221 D HA -0.073 4.552 4.640 -0.025 0.000 0.238 221 D C 0.352 176.623 176.300 -0.049 0.000 1.157 221 D CA 0.580 54.560 54.000 -0.032 0.000 0.889 221 D CB 0.405 41.082 40.800 -0.204 0.000 1.199 221 D HN 0.578 nan 8.370 nan 0.000 0.436 222 H N -0.060 118.966 119.070 -0.074 0.000 3.863 222 H HA -0.207 4.335 4.556 -0.024 0.000 0.160 222 H C -0.481 174.601 175.328 -0.410 0.000 0.870 222 H CA 1.041 56.928 56.048 -0.269 0.000 1.247 222 H CB -1.854 27.671 29.762 -0.396 0.000 0.921 222 H HN 0.238 nan 8.280 nan 0.000 0.421 223 F N 1.223 121.282 119.950 0.182 0.000 2.579 223 F HA 0.496 5.008 4.527 -0.025 0.000 0.324 223 F C 1.031 176.828 175.800 -0.005 0.000 1.058 223 F CA -1.252 56.800 58.000 0.087 0.000 0.944 223 F CB 0.950 39.976 39.000 0.044 0.000 1.245 223 F HN -0.102 nan 8.300 nan 0.000 0.477 224 R N 1.510 122.110 120.500 0.166 0.000 2.615 224 R HA 0.491 4.816 4.340 -0.025 0.000 0.270 224 R C -2.868 173.311 176.300 -0.202 0.000 1.081 224 R CA -1.378 54.662 56.100 -0.100 0.000 1.154 224 R CB -0.802 29.390 30.300 -0.180 0.000 1.063 224 R HN 0.298 nan 8.270 nan 0.000 0.519 225 P HA 0.083 nan 4.420 nan 0.000 0.271 225 P C -0.949 176.167 177.300 -0.307 0.000 1.218 225 P CA -0.103 62.844 63.100 -0.255 0.000 0.780 225 P CB 0.647 32.237 31.700 -0.184 0.000 0.901 226 D N 1.583 121.915 120.400 -0.113 0.000 2.344 226 D HA 0.019 4.644 4.640 -0.025 0.000 0.244 226 D C 1.181 177.493 176.300 0.020 0.000 1.134 226 D CA -0.141 53.833 54.000 -0.043 0.000 0.930 226 D CB 0.434 41.237 40.800 0.006 0.000 1.175 226 D HN 0.295 nan 8.370 nan 0.000 0.437 227 D N 0.897 121.372 120.400 0.125 0.000 2.116 227 D HA -0.139 4.486 4.640 -0.025 0.000 0.193 227 D C -0.897 175.526 176.300 0.206 0.000 0.998 227 D CA 1.372 55.534 54.000 0.271 0.000 0.836 227 D CB -1.335 39.642 40.800 0.295 0.000 0.951 227 D HN 0.365 nan 8.370 nan 0.000 0.449 228 P HA -0.070 nan 4.420 nan 0.000 0.218 228 P C 0.964 178.353 177.300 0.148 0.000 1.149 228 P CA 1.105 64.281 63.100 0.126 0.000 0.817 228 P CB 0.118 31.868 31.700 0.083 0.000 0.785 229 D N -0.902 119.575 120.400 0.129 0.000 2.183 229 D HA -0.064 4.562 4.640 -0.025 0.000 0.203 229 D C 1.987 178.427 176.300 0.234 0.000 0.969 229 D CA 0.852 54.947 54.000 0.159 0.000 0.842 229 D CB -0.224 40.640 40.800 0.106 0.000 0.957 229 D HN -0.021 nan 8.370 nan 0.000 0.484 230 V N 1.654 121.670 119.914 0.170 0.000 2.343 230 V HA -0.221 3.884 4.120 -0.025 0.000 0.247 230 V C 1.905 178.181 176.094 0.304 0.000 1.051 230 V CA 1.619 64.028 62.300 0.182 0.000 1.036 230 V CB -0.385 31.418 31.823 -0.034 0.000 0.654 230 V HN 0.034 nan 8.190 nan 0.000 0.451 231 D N 0.007 120.570 120.400 0.273 0.000 2.104 231 D HA -0.195 4.430 4.640 -0.025 0.000 0.194 231 D C 2.165 178.627 176.300 0.270 0.000 0.994 231 D CA 1.466 55.620 54.000 0.257 0.000 0.830 231 D CB -0.291 40.634 40.800 0.208 0.000 0.959 231 D HN 0.391 nan 8.370 nan 0.000 0.452 232 K N -0.467 120.108 120.400 0.292 0.000 2.103 232 K HA -0.167 4.138 4.320 -0.025 0.000 0.207 232 K C 2.095 178.982 176.600 0.478 0.000 1.048 232 K CA 0.746 57.241 56.287 0.346 0.000 0.930 232 K CB -0.223 32.470 32.500 0.323 0.000 0.716 232 K HN 0.089 nan 8.250 nan 0.000 0.444 233 F N 1.501 121.684 119.950 0.389 0.000 2.128 233 F HA -0.078 4.434 4.527 -0.026 0.000 0.295 233 F C 1.654 177.668 175.800 0.356 0.000 1.100 233 F CA 1.118 59.391 58.000 0.454 0.000 1.260 233 F CB -0.241 39.053 39.000 0.490 0.000 1.009 233 F HN -0.068 nan 8.300 nan 0.000 0.476 234 L N 0.176 121.509 121.223 0.183 0.000 2.131 234 L HA -0.212 4.113 4.340 -0.025 0.000 0.210 234 L C 2.500 179.388 176.870 0.030 0.000 1.092 234 L CA 1.840 56.720 54.840 0.068 0.000 0.759 234 L CB -0.751 41.450 42.059 0.236 0.000 0.903 234 L HN 0.279 nan 8.230 nan 0.000 0.435 235 E N 0.071 120.320 120.200 0.082 0.000 2.072 235 E HA -0.256 4.079 4.350 -0.025 0.000 0.191 235 E C 2.129 178.697 176.600 -0.052 0.000 0.985 235 E CA 1.080 57.509 56.400 0.048 0.000 0.801 235 E CB -0.087 29.682 29.700 0.114 0.000 0.750 235 E HN 0.379 nan 8.360 nan 0.000 0.452 236 F N 0.584 120.374 119.950 -0.265 0.000 2.095 236 F HA -0.260 4.251 4.527 -0.026 0.000 0.298 236 F C 2.083 177.595 175.800 -0.479 0.000 1.104 236 F CA 1.790 59.472 58.000 -0.530 0.000 1.232 236 F CB -0.834 37.405 39.000 -1.268 0.000 0.987 236 F HN 0.131 nan 8.300 nan 0.000 0.475 237 Y N 1.503 121.277 120.300 -0.876 0.000 2.097 237 Y HA -0.243 4.292 4.550 -0.025 0.000 0.282 237 Y C 2.368 177.913 175.900 -0.592 0.000 1.152 237 Y CA 2.455 60.030 58.100 -0.876 0.000 1.136 237 Y CB -0.670 37.334 38.460 -0.760 0.000 0.975 237 Y HN 0.074 nan 8.280 nan 0.000 0.498 238 K N -0.300 119.883 120.400 -0.362 0.000 2.280 238 K HA -0.118 4.188 4.320 -0.025 0.000 0.202 238 K C 1.982 178.367 176.600 -0.358 0.000 1.047 238 K CA 1.319 57.412 56.287 -0.324 0.000 0.942 238 K CB -0.252 32.179 32.500 -0.116 0.000 0.739 238 K HN 0.408 nan 8.250 nan 0.000 0.457 239 S N 0.082 115.546 115.700 -0.394 0.000 2.605 239 S HA 0.133 4.588 4.470 -0.025 0.000 0.217 239 S C 0.450 174.812 174.600 -0.397 0.000 0.958 239 S CA -0.438 57.573 58.200 -0.315 0.000 0.919 239 S CB -0.156 62.912 63.200 -0.221 0.000 0.780 239 S HN 0.044 nan 8.310 nan 0.000 0.507 240 L N 1.891 122.764 121.223 -0.583 0.000 2.379 240 L HA 0.511 4.836 4.340 -0.025 0.000 0.269 240 L C -2.135 174.518 176.870 -0.362 0.000 1.084 240 L CA -2.417 52.073 54.840 -0.582 0.000 0.802 240 L CB 0.377 41.919 42.059 -0.862 0.000 1.175 240 L HN 0.074 nan 8.230 nan 0.000 0.448 241 P HA 0.107 nan 4.420 nan 0.000 0.272 241 P C -0.182 177.042 177.300 -0.128 0.000 1.230 241 P CA -0.394 62.642 63.100 -0.106 0.000 0.788 241 P CB 0.558 32.260 31.700 0.003 0.000 0.949 242 K N 0.990 121.338 120.400 -0.086 0.000 2.525 242 K HA -0.035 4.270 4.320 -0.025 0.000 0.192 242 K C 0.379 176.971 176.600 -0.013 0.000 1.029 242 K CA 0.805 57.043 56.287 -0.081 0.000 1.029 242 K CB 0.012 32.472 32.500 -0.067 0.000 0.814 242 K HN 0.590 nan 8.250 nan 0.000 0.503 243 D N 0.041 120.463 120.400 0.036 0.000 2.388 243 D HA 0.057 4.682 4.640 -0.025 0.000 0.221 243 D C 0.126 176.537 176.300 0.185 0.000 1.133 243 D CA -0.208 53.856 54.000 0.108 0.000 0.831 243 D CB 0.167 41.033 40.800 0.110 0.000 0.962 243 D HN -0.104 nan 8.370 nan 0.000 0.502 244 A N 0.910 123.815 122.820 0.141 0.000 2.425 244 A HA 0.231 4.536 4.320 -0.025 0.000 0.249 244 A C -0.507 177.259 177.584 0.304 0.000 1.084 244 A CA -0.500 51.685 52.037 0.246 0.000 0.781 244 A CB 0.403 19.384 19.000 -0.032 0.000 1.019 244 A HN 0.474 nan 8.150 nan 0.000 0.490 245 W N 4.905 126.362 121.300 0.263 0.000 2.329 245 W HA 0.508 5.156 4.660 -0.020 0.000 0.312 245 W C -1.829 174.747 176.519 0.095 0.000 1.054 245 W CA -0.656 56.809 57.345 0.199 0.000 1.245 245 W CB 1.029 30.660 29.460 0.283 0.000 1.255 245 W HN 0.523 nan 8.180 nan 0.000 0.436 246 L N 6.332 127.413 121.223 -0.236 0.000 2.282 246 L HA 0.181 4.507 4.340 -0.025 0.000 0.288 246 L C -0.441 176.177 176.870 -0.420 0.000 1.033 246 L CA -0.677 54.008 54.840 -0.258 0.000 0.807 246 L CB 1.151 43.058 42.059 -0.253 0.000 1.209 246 L HN 0.378 nan 8.230 nan 0.000 0.423 247 H N 2.889 121.734 119.070 -0.375 0.000 2.511 247 H HA 0.426 4.968 4.556 -0.023 0.000 0.328 247 H C -1.377 173.856 175.328 -0.160 0.000 1.044 247 H CA -0.326 55.653 56.048 -0.115 0.000 1.212 247 H CB 0.793 30.671 29.762 0.193 0.000 1.428 247 H HN 0.267 nan 8.280 nan 0.000 0.483 248 Y N 3.911 124.034 120.300 -0.295 0.000 2.361 248 Y HA 0.369 4.905 4.550 -0.023 0.000 0.332 248 Y C 0.082 175.855 175.900 -0.213 0.000 1.101 248 Y CA -0.463 57.508 58.100 -0.214 0.000 1.137 248 Y CB 1.113 39.467 38.460 -0.177 0.000 1.207 248 Y HN 0.836 nan 8.280 nan 0.000 0.463 249 H N 0.097 119.161 119.070 -0.011 0.000 3.079 249 H HA 0.668 5.209 4.556 -0.025 0.000 0.356 249 H C -0.834 174.447 175.328 -0.079 0.000 1.221 249 H CA -1.452 54.577 56.048 -0.031 0.000 1.185 249 H CB 0.769 30.565 29.762 0.057 0.000 1.882 249 H HN 0.781 nan 8.280 nan 0.000 0.543 250 C N 1.298 120.610 119.300 0.021 0.000 3.612 250 C HA 0.472 4.918 4.460 -0.025 0.000 0.105 250 C C 1.195 176.239 174.990 0.090 0.000 2.515 250 C CA 0.159 59.150 59.018 -0.046 0.000 1.830 250 C CB -0.431 27.266 27.740 -0.071 0.000 3.181 250 C HN 0.883 nan 8.230 nan 0.000 0.407 251 Y N 1.563 121.833 120.300 -0.050 0.000 2.284 251 Y HA 0.470 5.005 4.550 -0.025 0.000 0.293 251 Y C 2.488 178.381 175.900 -0.011 0.000 1.140 251 Y CA 2.043 60.111 58.100 -0.052 0.000 1.153 251 Y CB -0.679 37.735 38.460 -0.077 0.000 1.114 251 Y HN 0.622 nan 8.280 nan 0.000 0.521 252 A N -0.694 122.064 122.820 -0.102 0.000 2.081 252 A HA 0.363 4.669 4.320 -0.025 0.000 0.214 252 A C 1.829 179.372 177.584 -0.068 0.000 1.158 252 A CA 0.991 52.944 52.037 -0.139 0.000 0.724 252 A CB -0.990 18.036 19.000 0.043 0.000 0.826 252 A HN 1.040 nan 8.150 nan 0.000 0.463 253 G N -2.626 106.160 108.800 -0.023 0.000 2.176 253 G HA2 -0.200 3.745 3.960 -0.025 0.000 0.232 253 G HA3 -0.200 3.745 3.960 -0.025 0.000 0.232 253 G C 0.281 175.182 174.900 0.002 0.000 0.986 253 G CA 0.658 45.764 45.100 0.010 0.000 0.643 253 G HN 0.244 nan 8.290 nan 0.000 0.522 254 M N -1.116 118.481 119.600 -0.004 0.000 2.357 254 M HA 0.680 5.145 4.480 -0.025 0.000 0.232 254 M C 2.156 178.438 176.300 -0.031 0.000 0.819 254 M CA 0.553 55.846 55.300 -0.012 0.000 1.630 254 M CB -0.361 32.240 32.600 0.002 0.000 1.242 254 M HN 1.026 nan 8.290 nan 0.000 0.838 255 G N 1.180 109.952 108.800 -0.047 0.000 2.767 255 G HA2 -0.394 3.551 3.960 -0.025 0.000 0.360 255 G HA3 -0.394 3.551 3.960 -0.025 0.000 0.360 255 G C 1.355 176.222 174.900 -0.056 0.000 1.050 255 G CA 1.837 46.893 45.100 -0.075 0.000 0.914 255 G HN 0.619 nan 8.290 nan 0.000 0.805 256 R N -0.642 119.827 120.500 -0.053 0.000 2.091 256 R HA -0.041 4.285 4.340 -0.025 0.000 0.238 256 R C 3.066 179.362 176.300 -0.008 0.000 1.136 256 R CA 2.050 58.136 56.100 -0.023 0.000 0.959 256 R CB -0.775 29.478 30.300 -0.078 0.000 0.856 256 R HN 0.544 nan 8.270 nan 0.000 0.437 257 T N -0.042 114.481 114.554 -0.052 0.000 2.746 257 T HA -0.122 4.213 4.350 -0.025 0.000 0.267 257 T C 1.736 176.398 174.700 -0.064 0.000 1.039 257 T CA 1.861 63.925 62.100 -0.060 0.000 1.142 257 T CB -0.244 68.605 68.868 -0.031 0.000 0.866 257 T HN 0.374 nan 8.240 nan 0.000 0.444 258 T N 2.505 117.028 114.554 -0.052 0.000 2.788 258 T HA -0.025 4.310 4.350 -0.025 0.000 0.268 258 T C 1.916 176.569 174.700 -0.079 0.000 1.044 258 T CA 0.651 62.713 62.100 -0.063 0.000 1.139 258 T CB -0.257 68.575 68.868 -0.060 0.000 0.867 258 T HN 0.193 nan 8.240 nan 0.000 0.454 259 I N 0.773 121.314 120.570 -0.049 0.000 2.127 259 I HA -0.102 4.053 4.170 -0.025 0.000 0.241 259 I C 2.084 178.047 176.117 -0.256 0.000 1.075 259 I CA 1.493 62.745 61.300 -0.079 0.000 1.334 259 I CB -1.264 36.729 38.000 -0.011 0.000 1.040 259 I HN 0.191 nan 8.210 nan 0.000 0.405 260 F N -0.176 119.513 119.950 -0.436 0.000 2.325 260 F HA -0.098 4.414 4.527 -0.024 0.000 0.299 260 F C 2.544 177.907 175.800 -0.729 0.000 1.090 260 F CA 0.740 58.293 58.000 -0.746 0.000 1.392 260 F CB -0.553 37.767 39.000 -1.133 0.000 1.053 260 F HN -0.011 nan 8.300 nan 0.000 0.521 261 M N -0.590 118.798 119.600 -0.353 0.000 2.117 261 M HA -0.158 4.307 4.480 -0.025 0.000 0.262 261 M C 2.320 178.565 176.300 -0.091 0.000 1.065 261 M CA 1.212 56.401 55.300 -0.184 0.000 1.114 261 M CB -1.085 31.462 32.600 -0.089 0.000 1.361 261 M HN -0.002 nan 8.290 nan 0.000 0.408 262 V N 0.001 119.840 119.914 -0.124 0.000 2.358 262 V HA -0.262 3.843 4.120 -0.025 0.000 0.246 262 V C 2.444 178.498 176.094 -0.066 0.000 1.047 262 V CA 1.412 63.666 62.300 -0.077 0.000 1.035 262 V CB -0.556 31.220 31.823 -0.078 0.000 0.658 262 V HN 0.420 nan 8.190 nan 0.000 0.452 263 M N -0.775 118.681 119.600 -0.241 0.000 2.086 263 M HA -0.214 4.251 4.480 -0.025 0.000 0.261 263 M C 2.262 178.554 176.300 -0.012 0.000 1.067 263 M CA 2.280 57.400 55.300 -0.301 0.000 1.116 263 M CB -0.619 31.422 32.600 -0.932 0.000 1.348 263 M HN 0.434 nan 8.290 nan 0.000 0.407 264 H N 0.256 119.260 119.070 -0.111 0.000 2.319 264 H HA -0.216 4.325 4.556 -0.025 0.000 0.299 264 H C 1.905 177.270 175.328 0.062 0.000 1.092 264 H CA 2.298 58.378 56.048 0.053 0.000 1.302 264 H CB -0.075 29.783 29.762 0.160 0.000 1.373 264 H HN 0.310 nan 8.280 nan 0.000 0.497 265 D N -0.052 120.450 120.400 0.170 0.000 2.084 265 D HA -0.154 4.471 4.640 -0.025 0.000 0.194 265 D C 2.276 178.623 176.300 0.080 0.000 0.990 265 D CA 1.182 55.253 54.000 0.119 0.000 0.826 265 D CB -0.102 40.755 40.800 0.094 0.000 0.971 265 D HN 0.344 nan 8.370 nan 0.000 0.453 266 I N 1.105 121.745 120.570 0.117 0.000 2.151 266 I HA -0.273 3.882 4.170 -0.025 0.000 0.243 266 I C 2.718 178.845 176.117 0.016 0.000 1.080 266 I CA 0.766 62.151 61.300 0.141 0.000 1.339 266 I CB -1.141 37.029 38.000 0.283 0.000 1.039 266 I HN 0.163 nan 8.210 nan 0.000 0.409 267 L N 0.111 121.339 121.223 0.009 0.000 2.042 267 L HA -0.220 4.106 4.340 -0.025 0.000 0.210 267 L C 2.503 179.325 176.870 -0.080 0.000 1.076 267 L CA 1.335 56.114 54.840 -0.101 0.000 0.749 267 L CB -0.441 41.453 42.059 -0.275 0.000 0.893 267 L HN 0.200 nan 8.230 nan 0.000 0.432 268 K N -0.469 119.892 120.400 -0.066 0.000 2.305 268 K HA 0.064 4.369 4.320 -0.025 0.000 0.199 268 K C 0.734 177.328 176.600 -0.010 0.000 1.047 268 K CA 0.670 56.940 56.287 -0.027 0.000 0.976 268 K CB 0.072 32.563 32.500 -0.016 0.000 0.765 268 K HN 0.377 nan 8.250 nan 0.000 0.474 269 N N -0.690 118.010 118.700 0.000 0.000 2.142 269 N HA 0.120 4.845 4.740 -0.025 0.000 0.233 269 N C 0.922 176.444 175.510 0.020 0.000 1.335 269 N CA 0.235 53.294 53.050 0.016 0.000 0.837 269 N CB 0.936 39.450 38.487 0.045 0.000 1.238 269 N HN -0.049 nan 8.380 nan 0.000 0.501 270 A N 2.279 125.081 122.820 -0.030 0.000 1.948 270 A HA -0.223 4.082 4.320 -0.025 0.000 0.220 270 A C 2.128 179.656 177.584 -0.093 0.000 1.177 270 A CA 1.517 53.502 52.037 -0.085 0.000 0.636 270 A CB -0.363 18.416 19.000 -0.368 0.000 0.815 270 A HN 0.360 nan 8.150 nan 0.000 0.449 271 K N -1.470 118.868 120.400 -0.104 0.000 2.365 271 K HA -0.062 4.244 4.320 -0.025 0.000 0.199 271 K C 0.165 176.758 176.600 -0.011 0.000 1.045 271 K CA 1.420 57.662 56.287 -0.076 0.000 0.962 271 K CB -0.032 32.415 32.500 -0.089 0.000 0.759 271 K HN 0.365 nan 8.250 nan 0.000 0.469 272 D N 0.858 121.265 120.400 0.013 0.000 2.431 272 D HA 0.086 4.712 4.640 -0.025 0.000 0.227 272 D C 0.169 176.504 176.300 0.058 0.000 1.030 272 D CA 0.213 54.231 54.000 0.030 0.000 0.897 272 D CB 0.802 41.615 40.800 0.021 0.000 1.058 272 D HN -0.052 nan 8.370 nan 0.000 0.500 273 V N 1.844 121.810 119.914 0.086 0.000 2.581 273 V HA 0.279 4.384 4.120 -0.025 0.000 0.303 273 V C 0.602 176.792 176.094 0.159 0.000 1.041 273 V CA -0.927 61.432 62.300 0.099 0.000 0.907 273 V CB 1.890 33.764 31.823 0.085 0.000 0.994 273 V HN 0.122 nan 8.190 nan 0.000 0.442 274 S N 3.393 119.156 115.700 0.106 0.000 2.596 274 S HA 0.202 4.657 4.470 -0.025 0.000 0.260 274 S C 0.862 175.444 174.600 -0.030 0.000 1.336 274 S CA 0.054 58.311 58.200 0.095 0.000 0.993 274 S CB 0.377 63.601 63.200 0.040 0.000 0.923 274 S HN 0.652 nan 8.310 nan 0.000 0.567 275 F N 1.326 121.005 119.950 -0.453 0.000 2.113 275 F HA -0.029 4.483 4.527 -0.025 0.000 0.297 275 F C 1.761 177.401 175.800 -0.266 0.000 1.103 275 F CA 2.034 59.620 58.000 -0.689 0.000 1.248 275 F CB -0.747 37.617 39.000 -1.060 0.000 0.999 275 F HN 0.606 nan 8.300 nan 0.000 0.475 276 D N 0.466 120.719 120.400 -0.245 0.000 2.149 276 D HA -0.189 4.436 4.640 -0.025 0.000 0.198 276 D C 1.900 178.061 176.300 -0.232 0.000 0.990 276 D CA 1.616 55.479 54.000 -0.229 0.000 0.839 276 D CB -0.545 40.230 40.800 -0.042 0.000 0.948 276 D HN 0.348 nan 8.370 nan 0.000 0.460 277 D N -0.003 120.305 120.400 -0.154 0.000 2.117 277 D HA -0.055 4.571 4.640 -0.025 0.000 0.198 277 D C 2.305 178.527 176.300 -0.131 0.000 0.982 277 D CA 0.335 54.272 54.000 -0.106 0.000 0.828 277 D CB -0.199 40.581 40.800 -0.033 0.000 0.967 277 D HN 0.258 nan 8.370 nan 0.000 0.464 278 I N 0.855 121.327 120.570 -0.164 0.000 2.226 278 I HA -0.231 3.924 4.170 -0.025 0.000 0.245 278 I C 2.206 178.195 176.117 -0.213 0.000 1.100 278 I CA 0.511 61.726 61.300 -0.142 0.000 1.374 278 I CB -0.031 37.905 38.000 -0.106 0.000 1.057 278 I HN 0.008 nan 8.210 nan 0.000 0.413 279 I N 0.249 120.593 120.570 -0.377 0.000 2.315 279 I HA -0.233 3.922 4.170 -0.025 0.000 0.248 279 I C 2.570 178.560 176.117 -0.212 0.000 1.117 279 I CA 1.494 62.594 61.300 -0.335 0.000 1.404 279 I CB -1.116 36.610 38.000 -0.457 0.000 1.071 279 I HN 0.350 nan 8.210 nan 0.000 0.419 280 Q N 0.571 120.250 119.800 -0.202 0.000 2.049 280 Q HA -0.140 4.185 4.340 -0.025 0.000 0.198 280 Q C 2.265 178.143 176.000 -0.204 0.000 0.971 280 Q CA 1.229 56.922 55.803 -0.183 0.000 0.833 280 Q CB -0.442 28.191 28.738 -0.174 0.000 0.896 280 Q HN 0.613 nan 8.270 nan 0.000 0.434 281 R N 0.171 120.565 120.500 -0.178 0.000 2.148 281 R HA -0.070 4.255 4.340 -0.025 0.000 0.227 281 R C 1.651 177.925 176.300 -0.043 0.000 1.103 281 R CA 0.941 56.952 56.100 -0.148 0.000 0.983 281 R CB -0.065 30.266 30.300 0.051 0.000 0.874 281 R HN 0.069 nan 8.270 nan 0.000 0.451 282 Q N 1.222 120.988 119.800 -0.056 0.000 2.230 282 Q HA -0.067 4.258 4.340 -0.025 0.000 0.202 282 Q C 1.747 177.721 176.000 -0.044 0.000 0.963 282 Q CA 1.301 57.085 55.803 -0.032 0.000 0.866 282 Q CB -0.041 28.666 28.738 -0.052 0.000 0.931 282 Q HN 0.487 nan 8.270 nan 0.000 0.452 283 K N 0.643 120.995 120.400 -0.081 0.000 2.103 283 K HA -0.027 4.278 4.320 -0.025 0.000 0.204 283 K C 2.003 178.564 176.600 -0.064 0.000 1.052 283 K CA 0.463 56.706 56.287 -0.074 0.000 0.945 283 K CB 0.023 32.465 32.500 -0.096 0.000 0.722 283 K HN 0.145 nan 8.250 nan 0.000 0.443 284 L N 1.273 122.429 121.223 -0.112 0.000 2.191 284 L HA -0.140 4.185 4.340 -0.025 0.000 0.212 284 L C 2.254 179.160 176.870 0.059 0.000 1.103 284 L CA 0.954 55.734 54.840 -0.100 0.000 0.769 284 L CB -0.340 41.477 42.059 -0.403 0.000 0.908 284 L HN 0.357 nan 8.230 nan 0.000 0.438 285 I N -4.668 115.953 120.570 0.085 0.000 3.854 285 I HA 0.340 4.495 4.170 -0.025 0.000 0.312 285 I C 1.309 177.457 176.117 0.053 0.000 1.273 285 I CA 0.188 61.553 61.300 0.108 0.000 1.298 285 I CB -0.084 37.993 38.000 0.128 0.000 1.071 285 I HN -0.063 nan 8.210 nan 0.000 0.428 286 G N 0.667 109.482 108.800 0.024 0.000 3.310 286 G HA2 0.441 4.386 3.960 -0.025 0.000 0.176 286 G HA3 0.441 4.386 3.960 -0.025 0.000 0.176 286 G C 0.392 175.297 174.900 0.007 0.000 1.307 286 G CA -0.118 44.989 45.100 0.010 0.000 0.935 286 G HN 0.029 nan 8.290 nan 0.000 0.628 287 I N -0.876 119.693 120.570 -0.003 0.000 3.814 287 I HA 0.237 4.392 4.170 -0.025 0.000 0.264 287 I C 0.711 176.820 176.117 -0.014 0.000 1.145 287 I CA 0.401 61.700 61.300 -0.001 0.000 1.375 287 I CB 0.371 38.377 38.000 0.011 0.000 1.638 287 I HN -0.009 nan 8.210 nan 0.000 0.432 288 V N 3.714 123.617 119.914 -0.020 0.000 2.585 288 V HA 0.025 4.130 4.120 -0.025 0.000 0.296 288 V C -0.087 175.974 176.094 -0.055 0.000 1.035 288 V CA 0.014 62.295 62.300 -0.032 0.000 1.084 288 V CB 0.698 32.495 31.823 -0.043 0.000 0.953 288 V HN 0.256 nan 8.190 nan 0.000 0.483 289 D N 4.228 124.592 120.400 -0.061 0.000 2.412 289 D HA 0.256 4.881 4.640 -0.025 0.000 0.224 289 D C 0.870 177.099 176.300 -0.118 0.000 1.093 289 D CA -0.274 53.671 54.000 -0.092 0.000 0.850 289 D CB 1.278 42.023 40.800 -0.090 0.000 1.046 289 D HN 0.424 nan 8.370 nan 0.000 0.507 290 L N 2.572 123.723 121.223 -0.120 0.000 2.265 290 L HA -0.161 4.164 4.340 -0.025 0.000 0.215 290 L C 2.112 178.779 176.870 -0.339 0.000 1.117 290 L CA 1.119 55.889 54.840 -0.116 0.000 0.782 290 L CB -0.305 41.775 42.059 0.035 0.000 0.914 290 L HN 0.395 nan 8.230 nan 0.000 0.441 291 S N -1.711 113.671 115.700 -0.529 0.000 2.603 291 S HA -0.063 4.392 4.470 -0.025 0.000 0.220 291 S C 0.681 174.946 174.600 -0.560 0.000 0.967 291 S CA -0.173 57.360 58.200 -1.111 0.000 0.920 291 S CB -0.199 62.644 63.200 -0.595 0.000 0.773 291 S HN 0.416 nan 8.310 nan 0.000 0.529 292 E N 1.415 121.451 120.200 -0.274 0.000 2.200 292 E HA 0.316 4.651 4.350 -0.025 0.000 0.283 292 E C -0.968 175.648 176.600 0.027 0.000 1.015 292 E CA -0.674 55.665 56.400 -0.101 0.000 0.819 292 E CB 0.495 30.171 29.700 -0.039 0.000 1.081 292 E HN 0.268 nan 8.360 nan 0.000 0.397 293 I N 7.376 127.958 120.570 0.021 0.000 2.460 293 I HA 0.245 4.400 4.170 -0.025 0.000 0.277 293 I C -2.015 174.099 176.117 -0.005 0.000 1.057 293 I CA -2.475 58.865 61.300 0.067 0.000 1.179 293 I CB 0.130 38.164 38.000 0.057 0.000 1.329 293 I HN 0.438 nan 8.210 nan 0.000 0.478 294 P HA 0.142 nan 4.420 nan 0.000 0.271 294 P C 0.368 177.616 177.300 -0.087 0.000 1.218 294 P CA -0.048 63.014 63.100 -0.064 0.000 0.780 294 P CB 1.690 33.349 31.700 -0.069 0.000 0.901 295 D N 2.050 122.415 120.400 -0.057 0.000 2.182 295 D HA -0.172 4.454 4.640 -0.025 0.000 0.201 295 D C 1.656 177.916 176.300 -0.067 0.000 0.986 295 D CA 1.484 55.452 54.000 -0.052 0.000 0.847 295 D CB 0.090 40.868 40.800 -0.036 0.000 0.942 295 D HN 0.635 nan 8.370 nan 0.000 0.467 296 K N 0.419 120.773 120.400 -0.077 0.000 2.439 296 K HA -0.024 4.281 4.320 -0.025 0.000 0.197 296 K C 0.544 177.076 176.600 -0.113 0.000 1.041 296 K CA 0.428 56.667 56.287 -0.080 0.000 0.970 296 K CB 0.265 32.726 32.500 -0.066 0.000 0.773 296 K HN -0.195 nan 8.250 nan 0.000 0.479 297 K N 2.217 122.517 120.400 -0.168 0.000 2.276 297 K HA 0.243 4.548 4.320 -0.025 0.000 0.285 297 K C -0.290 176.234 176.600 -0.126 0.000 1.062 297 K CA -0.111 56.048 56.287 -0.212 0.000 0.918 297 K CB 1.384 33.632 32.500 -0.420 0.000 1.055 297 K HN 0.063 nan 8.250 nan 0.000 0.477 298 K N 1.519 121.864 120.400 -0.091 0.000 2.409 298 K HA 0.209 4.514 4.320 -0.025 0.000 0.252 298 K C 0.757 177.322 176.600 -0.058 0.000 1.036 298 K CA -0.748 55.498 56.287 -0.068 0.000 0.871 298 K CB 1.068 33.528 32.500 -0.067 0.000 1.374 298 K HN 0.630 nan 8.250 nan 0.000 0.459 299 N N -0.056 118.595 118.700 -0.083 0.000 1.109 299 N HA -0.421 4.304 4.740 -0.025 0.000 0.142 299 N C 1.249 176.737 175.510 -0.038 0.000 0.434 299 N CA 2.350 55.314 53.050 -0.143 0.000 0.976 299 N CB -1.364 36.938 38.487 -0.309 0.000 1.494 299 N HN 0.559 nan 8.380 nan 0.000 0.474 300 Y N 0.396 120.712 120.300 0.026 0.000 2.128 300 Y HA -0.012 4.524 4.550 -0.025 0.000 0.284 300 Y C 2.933 178.881 175.900 0.081 0.000 1.154 300 Y CA 1.526 59.664 58.100 0.063 0.000 1.149 300 Y CB -1.279 37.221 38.460 0.066 0.000 0.976 300 Y HN 0.613 nan 8.280 nan 0.000 0.505 301 G N -0.499 108.414 108.800 0.188 0.000 2.446 301 G HA2 -0.321 3.624 3.960 -0.025 0.000 0.217 301 G HA3 -0.321 3.624 3.960 -0.025 0.000 0.217 301 G C 1.860 176.813 174.900 0.089 0.000 1.168 301 G CA 1.075 46.234 45.100 0.099 0.000 0.771 301 G HN 0.317 nan 8.290 nan 0.000 0.551 302 R N 0.216 120.731 120.500 0.025 0.000 2.083 302 R HA -0.094 4.231 4.340 -0.025 0.000 0.237 302 R C 2.547 178.939 176.300 0.152 0.000 1.137 302 R CA 1.453 57.566 56.100 0.021 0.000 0.951 302 R CB -0.124 30.173 30.300 -0.005 0.000 0.851 302 R HN 0.106 nan 8.270 nan 0.000 0.434 303 K N 0.145 120.648 120.400 0.172 0.000 2.103 303 K HA -0.132 4.173 4.320 -0.025 0.000 0.207 303 K C 1.954 178.715 176.600 0.270 0.000 1.048 303 K CA 1.482 57.892 56.287 0.204 0.000 0.930 303 K CB -0.383 32.242 32.500 0.207 0.000 0.716 303 K HN 0.299 nan 8.250 nan 0.000 0.444 304 A N 0.344 123.364 122.820 0.333 0.000 1.898 304 A HA -0.161 4.144 4.320 -0.025 0.000 0.216 304 A C 2.052 179.863 177.584 0.378 0.000 1.181 304 A CA 1.122 53.396 52.037 0.395 0.000 0.620 304 A CB -0.690 18.551 19.000 0.402 0.000 0.819 304 A HN 0.198 nan 8.150 nan 0.000 0.442 305 Y N 0.177 120.572 120.300 0.158 0.000 2.128 305 Y HA -0.193 4.342 4.550 -0.025 0.000 0.284 305 Y C 2.269 178.273 175.900 0.173 0.000 1.154 305 Y CA 1.237 59.419 58.100 0.137 0.000 1.149 305 Y CB -0.529 37.984 38.460 0.089 0.000 0.976 305 Y HN 0.239 nan 8.280 nan 0.000 0.505 306 I N -0.350 120.421 120.570 0.335 0.000 2.179 306 I HA -0.313 3.842 4.170 -0.025 0.000 0.242 306 I C 2.529 178.804 176.117 0.264 0.000 1.088 306 I CA 1.791 63.261 61.300 0.283 0.000 1.357 306 I CB -0.432 37.698 38.000 0.217 0.000 1.051 306 I HN 0.266 nan 8.210 nan 0.000 0.409 307 E N 1.673 122.019 120.200 0.244 0.000 2.085 307 E HA -0.288 4.047 4.350 -0.025 0.000 0.194 307 E C 2.359 179.107 176.600 0.245 0.000 0.994 307 E CA 1.578 58.113 56.400 0.225 0.000 0.801 307 E CB -0.022 29.806 29.700 0.214 0.000 0.743 307 E HN 0.495 nan 8.360 nan 0.000 0.453 308 R N -0.601 120.044 120.500 0.241 0.000 2.092 308 R HA -0.178 4.147 4.340 -0.025 0.000 0.231 308 R C 2.325 178.807 176.300 0.303 0.000 1.119 308 R CA 1.428 57.674 56.100 0.244 0.000 0.970 308 R CB -0.826 29.556 30.300 0.136 0.000 0.864 308 R HN 0.211 nan 8.270 nan 0.000 0.440 309 Y N 2.107 122.482 120.300 0.125 0.000 2.242 309 Y HA -0.073 4.462 4.550 -0.025 0.000 0.291 309 Y C 2.013 177.955 175.900 0.070 0.000 1.137 309 Y CA 1.517 59.684 58.100 0.112 0.000 1.181 309 Y CB -0.123 38.400 38.460 0.105 0.000 0.989 309 Y HN 0.167 nan 8.280 nan 0.000 0.527 310 Q N -1.356 118.437 119.800 -0.013 0.000 2.172 310 Q HA -0.154 4.171 4.340 -0.025 0.000 0.200 310 Q C 2.127 177.943 176.000 -0.307 0.000 0.964 310 Q CA 1.517 57.149 55.803 -0.284 0.000 0.855 310 Q CB -0.494 28.186 28.738 -0.096 0.000 0.918 310 Q HN 0.566 nan 8.270 nan 0.000 0.444 311 F N 1.703 121.607 119.950 -0.076 0.000 2.102 311 F HA -0.210 4.302 4.527 -0.025 0.000 0.298 311 F C 2.038 177.855 175.800 0.029 0.000 1.105 311 F CA 1.538 59.567 58.000 0.048 0.000 1.239 311 F CB -0.495 38.547 39.000 0.072 0.000 0.991 311 F HN -0.087 nan 8.300 nan 0.000 0.474 312 V N -0.740 119.018 119.914 -0.261 0.000 2.594 312 V HA -0.255 3.850 4.120 -0.025 0.000 0.253 312 V C 2.039 178.031 176.094 -0.170 0.000 1.069 312 V CA 1.959 64.072 62.300 -0.311 0.000 1.082 312 V CB -1.414 30.449 31.823 0.067 0.000 0.680 312 V HN 0.537 nan 8.190 nan 0.000 0.469 313 Q N -0.524 119.004 119.800 -0.453 0.000 2.079 313 Q HA -0.145 4.180 4.340 -0.025 0.000 0.200 313 Q C 2.378 178.180 176.000 -0.330 0.000 0.974 313 Q CA 1.801 57.103 55.803 -0.836 0.000 0.840 313 Q CB -0.307 27.823 28.738 -1.013 0.000 0.898 313 Q HN 0.748 nan 8.270 nan 0.000 0.430 314 H N -0.602 118.426 119.070 -0.069 0.000 2.389 314 H HA -0.116 4.425 4.556 -0.025 0.000 0.299 314 H C 1.769 177.204 175.328 0.178 0.000 1.081 314 H CA 0.945 57.108 56.048 0.191 0.000 1.345 314 H CB -0.467 29.521 29.762 0.378 0.000 1.393 314 H HN 0.223 nan 8.280 nan 0.000 0.520 315 F N 0.903 120.788 119.950 -0.108 0.000 2.171 315 F HA -0.232 4.280 4.527 -0.025 0.000 0.300 315 F C 2.553 178.312 175.800 -0.068 0.000 1.090 315 F CA 0.946 58.830 58.000 -0.194 0.000 1.293 315 F CB -0.501 38.092 39.000 -0.679 0.000 1.013 315 F HN 0.050 nan 8.300 nan 0.000 0.486 316 Y N 1.065 121.291 120.300 -0.123 0.000 2.181 316 Y HA -0.225 4.310 4.550 -0.025 0.000 0.288 316 Y C 2.227 177.988 175.900 -0.231 0.000 1.146 316 Y CA 2.101 60.115 58.100 -0.143 0.000 1.164 316 Y CB -0.605 37.837 38.460 -0.030 0.000 0.982 316 Y HN 0.017 nan 8.280 nan 0.000 0.515 317 D N -0.798 119.585 120.400 -0.030 0.000 2.117 317 D HA -0.237 4.388 4.640 -0.025 0.000 0.197 317 D C 1.910 177.943 176.300 -0.445 0.000 0.987 317 D CA 1.675 55.623 54.000 -0.086 0.000 0.829 317 D CB -0.900 40.038 40.800 0.229 0.000 0.961 317 D HN 0.510 nan 8.370 nan 0.000 0.460 318 Y N 1.943 121.672 120.300 -0.952 0.000 2.097 318 Y HA -0.247 4.288 4.550 -0.025 0.000 0.282 318 Y C 2.186 177.531 175.900 -0.925 0.000 1.152 318 Y CA 1.284 58.482 58.100 -1.503 0.000 1.136 318 Y CB -0.518 37.084 38.460 -1.430 0.000 0.975 318 Y HN -0.198 nan 8.280 nan 0.000 0.498 319 V N 0.700 119.979 119.914 -1.058 0.000 2.407 319 V HA -0.273 3.832 4.120 -0.025 0.000 0.248 319 V C 2.383 178.033 176.094 -0.740 0.000 1.055 319 V CA 2.208 63.922 62.300 -0.978 0.000 1.049 319 V CB -0.768 30.590 31.823 -0.775 0.000 0.662 319 V HN 0.252 nan 8.190 nan 0.000 0.455 320 K N 0.806 120.786 120.400 -0.699 0.000 2.009 320 K HA -0.198 4.107 4.320 -0.025 0.000 0.210 320 K C 2.017 178.381 176.600 -0.394 0.000 1.049 320 K CA 1.863 57.832 56.287 -0.529 0.000 0.929 320 K CB -0.286 31.900 32.500 -0.524 0.000 0.714 320 K HN 0.560 nan 8.250 nan 0.000 0.440 321 E N -0.388 119.568 120.200 -0.408 0.000 2.358 321 E HA 0.001 4.336 4.350 -0.025 0.000 0.195 321 E C -0.150 176.247 176.600 -0.338 0.000 1.010 321 E CA 0.441 56.672 56.400 -0.281 0.000 0.856 321 E CB 0.175 29.788 29.700 -0.145 0.000 0.795 321 E HN 0.264 nan 8.360 nan 0.000 0.504 322 N N 0.890 119.258 118.700 -0.554 0.000 2.679 322 N HA 0.083 4.809 4.740 -0.025 0.000 0.302 322 N C -2.220 173.013 175.510 -0.462 0.000 1.941 322 N CA -0.811 51.934 53.050 -0.509 0.000 0.875 322 N CB 1.151 39.205 38.487 -0.723 0.000 1.278 322 N HN 0.048 nan 8.380 nan 0.000 0.490 323 P HA -0.187 nan 4.420 nan 0.000 0.218 323 P C 0.717 177.897 177.300 -0.199 0.000 1.146 323 P CA 1.523 64.465 63.100 -0.263 0.000 0.820 323 P CB 0.218 31.803 31.700 -0.191 0.000 0.778 324 D N -0.226 120.070 120.400 -0.172 0.000 2.340 324 D HA -0.053 4.573 4.640 -0.025 0.000 0.220 324 D C 1.006 177.251 176.300 -0.092 0.000 1.039 324 D CA -0.191 53.743 54.000 -0.110 0.000 0.866 324 D CB -0.886 39.865 40.800 -0.081 0.000 0.913 324 D HN 0.166 nan 8.370 nan 0.000 0.523 325 L N -0.785 120.347 121.223 -0.151 0.000 3.781 325 L HA -0.283 4.042 4.340 -0.025 0.000 0.426 325 L C 1.380 178.275 176.870 0.042 0.000 1.197 325 L CA 0.139 54.945 54.840 -0.058 0.000 0.907 325 L CB -1.446 40.630 42.059 0.027 0.000 1.812 325 L HN 0.020 nan 8.230 nan 0.000 0.956 326 K N 0.213 120.620 120.400 0.011 0.000 2.044 326 K HA 0.094 4.399 4.320 -0.025 0.000 0.204 326 K C 0.815 177.472 176.600 0.094 0.000 1.045 326 K CA 1.282 57.594 56.287 0.041 0.000 0.951 326 K CB 0.126 32.634 32.500 0.013 0.000 0.738 326 K HN 0.287 nan 8.250 nan 0.000 0.443 327 T N 3.796 118.423 114.554 0.122 0.000 2.834 327 T HA 0.195 4.531 4.350 -0.025 0.000 0.298 327 T C -2.535 172.323 174.700 0.264 0.000 0.966 327 T CA -1.190 61.017 62.100 0.179 0.000 1.141 327 T CB 1.097 70.096 68.868 0.217 0.000 0.905 327 T HN 0.010 nan 8.240 nan 0.000 0.535 328 P HA 0.019 nan 4.420 nan 0.000 0.268 328 P C 0.284 177.637 177.300 0.088 0.000 1.208 328 P CA -0.276 62.925 63.100 0.168 0.000 0.777 328 P CB 0.427 32.201 31.700 0.124 0.000 0.875 329 Y N 2.751 122.942 120.300 -0.181 0.000 2.097 329 Y HA -0.309 4.226 4.550 -0.024 0.000 0.282 329 Y C 2.359 178.232 175.900 -0.045 0.000 1.152 329 Y CA 2.667 60.465 58.100 -0.503 0.000 1.136 329 Y CB -0.898 37.320 38.460 -0.404 0.000 0.975 329 Y HN 0.415 nan 8.280 nan 0.000 0.498 330 S N -0.801 114.899 115.700 0.000 0.000 2.359 330 S HA -0.226 4.229 4.470 -0.025 0.000 0.224 330 S C 2.052 176.601 174.600 -0.085 0.000 1.035 330 S CA 1.692 59.875 58.200 -0.028 0.000 1.018 330 S CB -1.383 61.863 63.200 0.076 0.000 0.876 330 S HN 0.276 nan 8.310 nan 0.000 0.448 331 V N 0.535 120.439 119.914 -0.017 0.000 2.332 331 V HA -0.164 3.941 4.120 -0.025 0.000 0.248 331 V C 2.185 178.268 176.094 -0.018 0.000 1.055 331 V CA 2.059 64.356 62.300 -0.006 0.000 1.038 331 V CB -1.059 30.792 31.823 0.047 0.000 0.651 331 V HN 0.760 nan 8.190 nan 0.000 0.450 332 W N 0.918 122.113 121.300 -0.175 0.000 2.358 332 W HA -0.173 4.472 4.660 -0.024 0.000 0.303 332 W C 2.409 178.775 176.519 -0.256 0.000 1.208 332 W CA 2.029 59.278 57.345 -0.160 0.000 1.274 332 W CB -0.348 29.066 29.460 -0.077 0.000 1.138 332 W HN 0.183 nan 8.180 nan 0.000 0.515 333 A N 0.369 122.990 122.820 -0.332 0.000 1.933 333 A HA -0.194 4.112 4.320 -0.025 0.000 0.218 333 A C 1.895 179.218 177.584 -0.435 0.000 1.175 333 A CA 2.103 53.826 52.037 -0.524 0.000 0.628 333 A CB -0.829 17.908 19.000 -0.439 0.000 0.814 333 A HN 0.233 nan 8.150 nan 0.000 0.444 334 K N 0.389 120.616 120.400 -0.288 0.000 2.026 334 K HA -0.140 4.165 4.320 -0.025 0.000 0.208 334 K C 1.974 178.423 176.600 -0.252 0.000 1.048 334 K CA 1.973 58.130 56.287 -0.216 0.000 0.929 334 K CB -0.290 32.124 32.500 -0.143 0.000 0.713 334 K HN 0.301 nan 8.250 nan 0.000 0.439 335 K N 0.756 120.984 120.400 -0.287 0.000 2.063 335 K HA -0.059 4.246 4.320 -0.025 0.000 0.208 335 K C 1.322 177.697 176.600 -0.375 0.000 1.048 335 K CA 1.796 57.912 56.287 -0.285 0.000 0.928 335 K CB -0.188 32.151 32.500 -0.269 0.000 0.713 335 K HN 0.223 nan 8.250 nan 0.000 0.442 336 N N 0.472 118.812 118.700 -0.600 0.000 2.336 336 N HA 0.024 4.749 4.740 -0.025 0.000 0.189 336 N C -0.620 174.632 175.510 -0.429 0.000 1.113 336 N CA 0.257 52.950 53.050 -0.596 0.000 0.858 336 N CB 0.414 38.293 38.487 -1.013 0.000 0.970 336 N HN 0.181 nan 8.380 nan 0.000 0.471 337 K N -0.107 120.081 120.400 -0.353 0.000 3.129 337 K HA -0.115 4.190 4.320 -0.025 0.000 0.273 337 K C 0.408 176.858 176.600 -0.249 0.000 1.123 337 K CA 0.487 56.629 56.287 -0.241 0.000 0.800 337 K CB -1.714 30.681 32.500 -0.175 0.000 1.238 337 K HN 0.136 nan 8.250 nan 0.000 0.492 338 V N -2.034 117.674 119.914 -0.343 0.000 3.253 338 V HA 0.087 4.192 4.120 -0.025 0.000 0.320 338 V C 0.681 176.676 176.094 -0.165 0.000 1.442 338 V CA -0.275 61.810 62.300 -0.359 0.000 1.097 338 V CB -0.127 31.205 31.823 -0.818 0.000 1.008 338 V HN 0.364 nan 8.190 nan 0.000 0.463 339 N N 2.154 120.773 118.700 -0.135 0.000 2.381 339 N HA 0.056 4.781 4.740 -0.025 0.000 0.241 339 N C 0.227 175.773 175.510 0.061 0.000 1.279 339 N CA 0.851 53.880 53.050 -0.035 0.000 0.896 339 N CB 1.176 39.614 38.487 -0.082 0.000 1.118 339 N HN 0.597 nan 8.380 nan 0.000 0.438 340 S N -0.490 115.279 115.700 0.114 0.000 2.632 340 S HA 0.282 4.737 4.470 -0.025 0.000 0.271 340 S C -0.486 174.191 174.600 0.128 0.000 1.260 340 S CA -1.048 57.232 58.200 0.132 0.000 1.010 340 S CB 0.661 63.937 63.200 0.126 0.000 0.965 340 S HN 0.745 nan 8.310 nan 0.000 0.534 341 W N 2.292 123.565 121.300 -0.045 0.000 2.272 341 W HA 0.456 5.101 4.660 -0.025 0.000 0.318 341 W C -0.017 176.456 176.519 -0.076 0.000 1.255 341 W CA -0.189 57.115 57.345 -0.069 0.000 1.200 341 W CB 0.519 29.928 29.460 -0.084 0.000 1.170 341 W HN 0.901 nan 8.180 nan 0.000 0.549 342 E N 6.597 126.264 120.200 -0.888 0.000 2.383 342 E HA 0.499 4.834 4.350 -0.025 0.000 0.275 342 E C -2.663 172.947 176.600 -1.650 0.000 0.918 342 E CA -2.292 53.530 56.400 -0.964 0.000 0.764 342 E CB 1.989 31.424 29.700 -0.441 0.000 1.252 342 E HN 0.145 nan 8.360 nan 0.000 0.449 343 P HA 0.082 nan 4.420 nan 0.000 0.272 343 P C -0.902 175.819 177.300 -0.966 0.000 1.223 343 P CA -0.069 62.326 63.100 -1.176 0.000 0.784 343 P CB 0.758 31.923 31.700 -0.892 0.000 0.923 344 D N 1.357 121.313 120.400 -0.741 0.000 2.373 344 D HA 0.135 4.760 4.640 -0.025 0.000 0.227 344 D C -0.253 175.783 176.300 -0.439 0.000 1.091 344 D CA -0.488 53.220 54.000 -0.486 0.000 0.840 344 D CB 0.239 40.865 40.800 -0.290 0.000 1.060 344 D HN 0.176 nan 8.370 nan 0.000 0.502 345 Y N 1.669 121.925 120.300 -0.074 0.000 2.466 345 Y HA 0.170 4.705 4.550 -0.025 0.000 0.272 345 Y C 0.703 176.572 175.900 -0.051 0.000 1.169 345 Y CA -0.541 57.533 58.100 -0.043 0.000 1.285 345 Y CB -0.265 38.237 38.460 0.070 0.000 1.078 345 Y HN 0.255 nan 8.280 nan 0.000 0.523 346 N N 0.909 119.644 118.700 0.058 0.000 2.441 346 N HA 0.045 4.770 4.740 -0.025 0.000 0.251 346 N C 0.678 176.148 175.510 -0.066 0.000 1.242 346 N CA 0.511 53.583 53.050 0.037 0.000 0.898 346 N CB 0.720 39.240 38.487 0.054 0.000 1.100 346 N HN 0.310 nan 8.380 nan 0.000 0.443 347 G N 0.171 108.839 108.800 -0.221 0.000 2.491 347 G HA2 0.220 4.165 3.960 -0.025 0.000 0.242 347 G HA3 0.220 4.165 3.960 -0.025 0.000 0.242 347 G C 0.010 174.292 174.900 -1.030 0.000 1.266 347 G CA -0.007 44.490 45.100 -1.004 0.000 0.844 347 G HN 0.798 nan 8.290 nan 0.000 0.571 348 Y N -0.319 119.164 120.300 -1.361 0.000 2.563 348 Y HA 0.542 5.077 4.550 -0.025 0.000 0.273 348 Y C -0.238 175.144 175.900 -0.864 0.000 1.034 348 Y CA -1.032 56.555 58.100 -0.854 0.000 1.217 348 Y CB 0.187 38.437 38.460 -0.351 0.000 1.380 348 Y HN 0.479 nan 8.280 nan 0.000 0.568 349 I N 0.015 119.818 120.570 -1.280 0.000 2.802 349 I HA 0.473 4.628 4.170 -0.025 0.000 0.298 349 I C -1.967 173.939 176.117 -0.352 0.000 1.176 349 I CA -1.763 59.238 61.300 -0.498 0.000 1.025 349 I CB 1.600 39.472 38.000 -0.215 0.000 1.243 349 I HN 0.201 nan 8.210 nan 0.000 0.424 350 W N 7.245 128.681 121.300 0.226 0.000 2.437 350 W HA 0.454 5.099 4.660 -0.025 0.000 0.312 350 W C 0.519 177.081 176.519 0.071 0.000 1.242 350 W CA -0.306 57.196 57.345 0.262 0.000 1.340 350 W CB 0.538 30.203 29.460 0.341 0.000 1.327 350 W HN 0.320 nan 8.180 nan 0.000 0.476 351 R N 3.925 124.553 120.500 0.213 0.000 2.349 351 R HA 0.365 4.690 4.340 -0.025 0.000 0.299 351 R C -0.750 175.606 176.300 0.094 0.000 1.027 351 R CA -0.986 55.155 56.100 0.068 0.000 0.958 351 R CB 0.837 31.100 30.300 -0.061 0.000 1.047 351 R HN 0.474 nan 8.270 nan 0.000 0.468 352 L N 4.982 126.238 121.223 0.054 0.000 2.325 352 L HA 0.155 4.480 4.340 -0.025 0.000 0.284 352 L C 0.090 176.972 176.870 0.020 0.000 1.089 352 L CA 0.465 55.331 54.840 0.043 0.000 0.836 352 L CB 0.953 43.038 42.059 0.043 0.000 1.184 352 L HN 0.731 nan 8.230 nan 0.000 0.444 353 D N 1.901 122.312 120.400 0.019 0.000 2.162 353 D HA 0.028 4.653 4.640 -0.025 0.000 0.205 353 D C 0.285 176.593 176.300 0.012 0.000 0.964 353 D CA 1.022 55.029 54.000 0.011 0.000 0.847 353 D CB 0.402 41.204 40.800 0.005 0.000 0.988 353 D HN 0.533 nan 8.370 nan 0.000 0.480 354 T N -0.319 114.245 114.554 0.017 0.000 3.578 354 T HA 0.170 4.506 4.350 -0.025 0.000 0.343 354 T C -1.346 173.375 174.700 0.035 0.000 1.126 354 T CA -0.812 61.305 62.100 0.028 0.000 1.092 354 T CB 1.175 70.064 68.868 0.035 0.000 1.160 354 T HN -0.157 nan 8.240 nan 0.000 0.469 355 K N 3.241 123.662 120.400 0.036 0.000 2.326 355 K HA 0.153 4.458 4.320 -0.025 0.000 0.275 355 K C -0.048 176.576 176.600 0.040 0.000 1.018 355 K CA -0.379 55.930 56.287 0.037 0.000 0.962 355 K CB 0.495 33.014 32.500 0.032 0.000 0.953 355 K HN 0.583 nan 8.250 nan 0.000 0.475 356 D N 3.789 124.212 120.400 0.039 0.000 2.359 356 D HA 0.003 4.628 4.640 -0.025 0.000 0.273 356 D C -0.715 175.602 176.300 0.027 0.000 1.362 356 D CA 0.569 54.591 54.000 0.038 0.000 1.010 356 D CB 0.152 40.973 40.800 0.034 0.000 1.090 356 D HN 0.385 nan 8.370 nan 0.000 0.521 357 R N 2.540 123.056 120.500 0.027 0.000 2.888 357 R HA 0.436 4.761 4.340 -0.025 0.000 0.266 357 R C -0.307 175.996 176.300 0.006 0.000 1.020 357 R CA -0.924 55.186 56.100 0.016 0.000 0.963 357 R CB 1.341 31.652 30.300 0.019 0.000 1.197 357 R HN 0.263 nan 8.270 nan 0.000 0.481 358 N N 2.267 120.963 118.700 -0.006 0.000 2.699 358 N HA 0.130 4.855 4.740 -0.025 0.000 0.232 358 N C -1.151 174.342 175.510 -0.029 0.000 1.027 358 N CA -0.454 52.583 53.050 -0.022 0.000 0.920 358 N CB 0.843 39.314 38.487 -0.026 0.000 1.148 358 N HN 0.440 nan 8.380 nan 0.000 0.509 359 Q N 0.689 120.468 119.800 -0.035 0.000 2.776 359 Q HA 0.258 4.583 4.340 -0.025 0.000 0.289 359 Q C -1.381 174.584 176.000 -0.059 0.000 0.912 359 Q CA -0.924 54.852 55.803 -0.044 0.000 0.789 359 Q CB 1.031 29.760 28.738 -0.015 0.000 1.498 359 Q HN 0.216 nan 8.270 nan 0.000 0.408 360 L N 2.106 123.273 121.223 -0.093 0.000 2.499 360 L HA 0.255 4.580 4.340 -0.025 0.000 0.281 360 L C -1.726 175.158 176.870 0.024 0.000 1.234 360 L CA -1.204 53.560 54.840 -0.127 0.000 0.839 360 L CB -0.061 41.876 42.059 -0.203 0.000 1.104 360 L HN 0.537 nan 8.230 nan 0.000 0.500 361 P HA 0.139 nan 4.420 nan 0.000 0.276 361 P C -0.841 176.581 177.300 0.203 0.000 1.261 361 P CA -0.652 62.556 63.100 0.181 0.000 0.800 361 P CB 0.573 32.437 31.700 0.272 0.000 1.066 362 R N 1.258 121.852 120.500 0.156 0.000 2.638 362 R HA -0.010 4.315 4.340 -0.025 0.000 0.268 362 R C 0.764 177.162 176.300 0.163 0.000 1.006 362 R CA 0.390 56.571 56.100 0.134 0.000 1.088 362 R CB -0.607 29.750 30.300 0.094 0.000 0.950 362 R HN 0.526 nan 8.270 nan 0.000 0.419 363 N N 0.900 119.683 118.700 0.139 0.000 2.708 363 N HA -0.272 4.453 4.740 -0.025 0.000 0.249 363 N C -0.376 175.231 175.510 0.160 0.000 1.097 363 N CA 0.980 54.100 53.050 0.117 0.000 0.710 363 N CB -1.231 37.297 38.487 0.069 0.000 1.032 363 N HN 0.424 nan 8.380 nan 0.000 0.551 364 F N 1.993 122.016 119.950 0.121 0.000 2.545 364 F HA 0.189 4.701 4.527 -0.025 0.000 0.348 364 F C 1.131 177.026 175.800 0.159 0.000 1.163 364 F CA 0.280 58.383 58.000 0.171 0.000 1.331 364 F CB 0.567 39.654 39.000 0.144 0.000 1.138 364 F HN 0.224 nan 8.300 nan 0.000 0.602 365 R N 2.298 122.258 120.500 -0.900 0.000 2.739 365 R HA 0.518 4.843 4.340 -0.025 0.000 0.266 365 R C -1.913 174.138 176.300 -0.414 0.000 1.044 365 R CA -1.056 54.806 56.100 -0.397 0.000 0.885 365 R CB 1.077 31.305 30.300 -0.121 0.000 1.260 365 R HN 0.573 nan 8.270 nan 0.000 0.477 366 T N 1.588 116.116 114.554 -0.044 0.000 2.906 366 T HA 0.316 4.651 4.350 -0.025 0.000 0.295 366 T C 0.651 175.425 174.700 0.124 0.000 1.075 366 T CA -0.928 61.254 62.100 0.138 0.000 1.005 366 T CB 1.449 70.544 68.868 0.378 0.000 1.136 366 T HN 0.523 nan 8.240 nan 0.000 0.498 367 M N 1.986 121.639 119.600 0.088 0.000 2.740 367 M HA 0.152 4.617 4.480 -0.025 0.000 0.230 367 M C 0.659 177.020 176.300 0.103 0.000 1.100 367 M CA 0.518 55.853 55.300 0.058 0.000 1.047 367 M CB -1.212 31.364 32.600 -0.040 0.000 1.652 367 M HN 0.377 nan 8.290 nan 0.000 0.528 368 N N -0.767 118.030 118.700 0.161 0.000 2.171 368 N HA 0.109 4.834 4.740 -0.025 0.000 0.212 368 N C 0.096 175.688 175.510 0.137 0.000 1.184 368 N CA 0.059 53.197 53.050 0.148 0.000 0.888 368 N CB 0.701 39.305 38.487 0.195 0.000 1.038 368 N HN 0.098 nan 8.380 nan 0.000 0.517 369 S N 0.685 116.483 115.700 0.162 0.000 2.617 369 S HA 0.479 4.934 4.470 -0.025 0.000 0.259 369 S C 0.393 175.077 174.600 0.141 0.000 1.301 369 S CA -0.537 57.760 58.200 0.162 0.000 0.984 369 S CB 0.956 64.261 63.200 0.176 0.000 0.954 369 S HN 0.311 nan 8.310 nan 0.000 0.572 370 A N 1.052 123.953 122.820 0.135 0.000 2.301 370 A HA 0.611 4.916 4.320 -0.025 0.000 0.312 370 A C -0.085 177.659 177.584 0.266 0.000 1.182 370 A CA -0.627 51.471 52.037 0.102 0.000 0.826 370 A CB -0.026 19.012 19.000 0.064 0.000 1.134 370 A HN 0.713 nan 8.150 nan 0.000 0.501 371 F N 1.686 121.654 119.950 0.031 0.000 2.586 371 F HA 0.052 4.564 4.527 -0.025 0.000 0.344 371 F C 1.679 177.489 175.800 0.017 0.000 1.188 371 F CA -0.276 57.739 58.000 0.025 0.000 1.359 371 F CB 0.741 39.765 39.000 0.041 0.000 1.129 371 F HN 0.686 nan 8.300 nan 0.000 0.609 372 R N 0.054 120.647 120.500 0.156 0.000 2.827 372 R HA 0.111 4.436 4.340 -0.025 0.000 0.269 372 R C 0.646 177.004 176.300 0.098 0.000 1.048 372 R CA 0.334 56.471 56.100 0.062 0.000 1.173 372 R CB -0.151 30.107 30.300 -0.070 0.000 1.070 372 R HN 0.755 nan 8.270 nan 0.000 0.498 373 T N -3.611 110.984 114.554 0.069 0.000 3.018 373 T HA -0.051 4.284 4.350 -0.025 0.000 0.246 373 T C 0.707 175.447 174.700 0.066 0.000 1.026 373 T CA 0.211 62.355 62.100 0.073 0.000 1.081 373 T CB -0.058 68.846 68.868 0.059 0.000 0.970 373 T HN 0.750 nan 8.240 nan 0.000 0.475 374 D N 2.755 123.184 120.400 0.048 0.000 2.690 374 D HA 0.181 4.806 4.640 -0.025 0.000 0.236 374 D C 0.509 176.848 176.300 0.066 0.000 1.218 374 D CA -0.626 53.402 54.000 0.047 0.000 0.829 374 D CB -0.527 40.290 40.800 0.029 0.000 1.009 374 D HN 0.358 nan 8.370 nan 0.000 0.482 375 V N 0.674 120.651 119.914 0.104 0.000 2.720 375 V HA 0.081 4.186 4.120 -0.025 0.000 0.307 375 V C -0.269 175.911 176.094 0.145 0.000 1.071 375 V CA 0.036 62.451 62.300 0.191 0.000 1.199 375 V CB 0.655 32.647 31.823 0.281 0.000 0.900 375 V HN 0.401 nan 8.190 nan 0.000 0.494 376 N N 4.884 123.661 118.700 0.129 0.000 2.491 376 N HA 0.289 5.014 4.740 -0.025 0.000 0.274 376 N C 0.238 175.656 175.510 -0.152 0.000 1.023 376 N CA -0.364 52.688 53.050 0.005 0.000 0.902 376 N CB 1.941 40.425 38.487 -0.005 0.000 1.267 376 N HN 0.439 nan 8.380 nan 0.000 0.503 377 V N 4.175 124.017 119.914 -0.121 0.000 2.759 377 V HA -0.121 3.985 4.120 -0.025 0.000 0.256 377 V C 1.907 177.862 176.094 -0.232 0.000 1.080 377 V CA 1.353 63.524 62.300 -0.216 0.000 1.101 377 V CB -0.354 31.448 31.823 -0.036 0.000 0.698 377 V HN 0.627 nan 8.190 nan 0.000 0.477 378 K N 0.350 120.666 120.400 -0.139 0.000 2.442 378 K HA -0.085 4.220 4.320 -0.025 0.000 0.198 378 K C 1.566 178.115 176.600 -0.086 0.000 1.044 378 K CA 0.833 57.066 56.287 -0.089 0.000 0.948 378 K CB -0.089 32.384 32.500 -0.045 0.000 0.762 378 K HN 0.433 nan 8.250 nan 0.000 0.472 379 K N 0.587 120.843 120.400 -0.239 0.000 2.399 379 K HA 0.026 4.331 4.320 -0.025 0.000 0.204 379 K C 0.742 177.050 176.600 -0.487 0.000 1.023 379 K CA 0.137 56.216 56.287 -0.346 0.000 1.127 379 K CB 0.855 33.132 32.500 -0.371 0.000 0.856 379 K HN 0.210 nan 8.250 nan 0.000 0.514 380 T N -2.716 111.452 114.554 -0.643 0.000 2.861 380 T HA 0.755 5.090 4.350 -0.025 0.000 0.265 380 T C 0.709 174.965 174.700 -0.739 0.000 1.104 380 T CA -0.311 61.120 62.100 -1.116 0.000 0.987 380 T CB 1.479 69.293 68.868 -1.755 0.000 2.051 380 T HN 0.131 nan 8.240 nan 0.000 0.570 381 G N -0.483 107.714 108.800 -1.004 0.000 2.321 381 G HA2 0.393 4.338 3.960 -0.025 0.000 0.296 381 G HA3 0.393 4.338 3.960 -0.025 0.000 0.296 381 G C -1.339 173.484 174.900 -0.127 0.000 1.287 381 G CA -0.922 43.977 45.100 -0.335 0.000 0.846 381 G HN 0.761 nan 8.290 nan 0.000 0.508 382 K N 0.266 120.708 120.400 0.071 0.000 2.434 382 K HA 0.269 4.574 4.320 -0.025 0.000 0.266 382 K C 1.244 177.967 176.600 0.205 0.000 1.096 382 K CA 1.856 58.213 56.287 0.117 0.000 1.182 382 K CB -0.629 31.944 32.500 0.122 0.000 0.813 382 K HN 2.222 nan 8.250 nan 0.000 0.490 383 G N 4.177 113.064 108.800 0.144 0.000 2.132 383 G HA2 -0.292 3.653 3.960 -0.025 0.000 0.228 383 G HA3 -0.292 3.653 3.960 -0.025 0.000 0.228 383 G C -0.161 174.863 174.900 0.206 0.000 1.000 383 G CA 0.013 45.213 45.100 0.167 0.000 0.693 383 G HN 0.692 nan 8.290 nan 0.000 0.515 384 F N 3.652 123.573 119.950 -0.049 0.000 2.566 384 F HA 0.492 5.004 4.527 -0.025 0.000 0.349 384 F C 0.832 176.608 175.800 -0.040 0.000 1.245 384 F CA -0.068 57.867 58.000 -0.108 0.000 1.169 384 F CB 0.171 38.897 39.000 -0.458 0.000 1.470 384 F HN 0.064 nan 8.300 nan 0.000 0.634 385 T N 7.352 121.640 114.554 -0.444 0.000 2.851 385 T HA 0.129 4.464 4.350 -0.025 0.000 0.298 385 T C -1.576 172.635 174.700 -0.815 0.000 0.977 385 T CA -1.013 60.809 62.100 -0.462 0.000 1.126 385 T CB 1.039 69.787 68.868 -0.199 0.000 0.916 385 T HN 0.406 nan 8.240 nan 0.000 0.529 386 P HA 0.071 nan 4.420 nan 0.000 0.249 386 P C 0.269 177.483 177.300 -0.144 0.000 1.229 386 P CA 0.261 63.066 63.100 -0.491 0.000 0.788 386 P CB 0.040 31.607 31.700 -0.220 0.000 1.072 387 T N -2.067 112.419 114.554 -0.114 0.000 3.428 387 T HA 0.368 4.703 4.350 -0.025 0.000 0.301 387 T C -2.712 172.006 174.700 0.029 0.000 1.323 387 T CA -1.789 60.327 62.100 0.027 0.000 1.647 387 T CB 0.829 69.708 68.868 0.017 0.000 0.871 387 T HN -0.040 nan 8.240 nan 0.000 0.627 388 P HA 0.345 nan 4.420 nan 0.000 0.279 388 P C 0.326 177.688 177.300 0.102 0.000 1.252 388 P CA -0.128 63.004 63.100 0.053 0.000 0.811 388 P CB 0.935 32.652 31.700 0.029 0.000 1.035 389 T N 1.616 116.205 114.554 0.059 0.000 2.576 389 T HA -0.038 4.297 4.350 -0.025 0.000 0.351 389 T C 1.193 175.941 174.700 0.081 0.000 1.066 389 T CA 0.329 62.460 62.100 0.052 0.000 1.046 389 T CB 0.176 69.058 68.868 0.024 0.000 0.999 389 T HN 0.441 nan 8.240 nan 0.000 0.544 390 R N -0.390 120.139 120.500 0.049 0.000 2.521 390 R HA 0.203 4.528 4.340 -0.025 0.000 0.289 390 R C 0.151 176.460 176.300 0.014 0.000 0.936 390 R CA -0.210 55.919 56.100 0.049 0.000 1.089 390 R CB 0.208 30.518 30.300 0.018 0.000 1.348 390 R HN 0.303 nan 8.270 nan 0.000 0.536 391 K N 0.989 121.391 120.400 0.003 0.000 2.548 391 K HA -0.077 4.229 4.320 -0.025 0.000 0.277 391 K C 0.365 176.946 176.600 -0.031 0.000 1.001 391 K CA 1.636 57.915 56.287 -0.013 0.000 1.102 391 K CB -0.065 32.428 32.500 -0.012 0.000 0.848 391 K HN 0.476 nan 8.250 nan 0.000 0.487 392 G N 3.681 112.455 108.800 -0.043 0.000 2.180 392 G HA2 -0.293 3.652 3.960 -0.025 0.000 0.263 392 G HA3 -0.293 3.652 3.960 -0.025 0.000 0.263 392 G C 0.645 175.485 174.900 -0.099 0.000 0.989 392 G CA 0.543 45.600 45.100 -0.072 0.000 0.692 392 G HN 0.561 nan 8.290 nan 0.000 0.526 393 L N 1.209 122.388 121.223 -0.073 0.000 2.084 393 L HA 0.179 4.504 4.340 -0.025 0.000 0.202 393 L C 2.510 179.309 176.870 -0.117 0.000 1.074 393 L CA 2.570 57.364 54.840 -0.075 0.000 0.757 393 L CB -0.419 41.633 42.059 -0.011 0.000 0.918 393 L HN 0.377 nan 8.230 nan 0.000 0.444 394 D N -2.204 118.143 120.400 -0.089 0.000 2.389 394 D HA -0.164 4.461 4.640 -0.025 0.000 0.221 394 D C 1.142 177.290 176.300 -0.253 0.000 0.974 394 D CA 1.325 55.272 54.000 -0.088 0.000 0.923 394 D CB -0.659 40.124 40.800 -0.027 0.000 0.892 394 D HN 0.448 nan 8.370 nan 0.000 0.518 395 T N -3.484 110.841 114.554 -0.381 0.000 3.170 395 T HA 0.225 4.560 4.350 -0.025 0.000 0.288 395 T C 1.138 175.366 174.700 -0.787 0.000 0.992 395 T CA -0.538 61.120 62.100 -0.736 0.000 0.909 395 T CB -0.061 68.620 68.868 -0.311 0.000 1.133 395 T HN 0.007 nan 8.240 nan 0.000 0.530 396 L N 0.853 121.764 121.223 -0.521 0.000 2.131 396 L HA 0.332 4.657 4.340 -0.025 0.000 0.206 396 L C -0.310 176.452 176.870 -0.180 0.000 1.087 396 L CA 1.159 55.826 54.840 -0.289 0.000 0.767 396 L CB -1.076 40.866 42.059 -0.194 0.000 0.917 396 L HN 0.432 nan 8.230 nan 0.000 0.441 397 Y N -0.503 119.663 120.300 -0.223 0.000 2.973 397 Y HA -0.169 4.366 4.550 -0.025 0.000 0.153 397 Y C 0.212 175.524 175.900 -0.979 0.000 1.748 397 Y CA 1.106 58.834 58.100 -0.621 0.000 0.920 397 Y CB -1.780 36.678 38.460 -0.004 0.000 1.478 397 Y HN 0.350 nan 8.280 nan 0.000 0.366 398 M N 1.464 120.442 119.600 -1.037 0.000 2.465 398 M HA 0.728 5.193 4.480 -0.025 0.000 0.284 398 M C -0.919 175.190 176.300 -0.317 0.000 1.212 398 M CA -0.035 54.938 55.300 -0.545 0.000 0.910 398 M CB 1.993 34.606 32.600 0.022 0.000 1.725 398 M HN 0.369 nan 8.290 nan 0.000 0.477 399 S N 2.056 117.776 115.700 0.033 0.000 2.720 399 S HA 1.065 5.520 4.470 -0.025 0.000 0.287 399 S C -0.661 174.002 174.600 0.105 0.000 1.168 399 S CA -0.275 58.040 58.200 0.192 0.000 0.832 399 S CB 1.980 65.511 63.200 0.551 0.000 1.166 399 S HN 1.174 nan 8.310 nan 0.000 0.493 400 G N -0.497 108.260 108.800 -0.071 0.000 2.623 400 G HA2 0.795 4.740 3.960 -0.025 0.000 0.290 400 G HA3 0.795 4.740 3.960 -0.025 0.000 0.290 400 G C -0.932 173.917 174.900 -0.086 0.000 1.437 400 G CA -0.093 44.890 45.100 -0.195 0.000 0.798 400 G HN 2.052 nan 8.290 nan 0.000 0.488 401 S N -1.696 114.005 115.700 0.002 0.000 2.701 401 S HA 0.754 5.210 4.470 -0.025 0.000 0.267 401 S C -0.116 174.593 174.600 0.182 0.000 1.034 401 S CA 0.184 58.491 58.200 0.178 0.000 0.867 401 S CB 0.531 64.001 63.200 0.449 0.000 1.123 401 S HN 2.444 nan 8.310 nan 0.000 0.470 402 A N 0.730 123.655 122.820 0.175 0.000 2.292 402 A HA 0.704 5.010 4.320 -0.025 0.000 0.265 402 A C 0.533 178.173 177.584 0.093 0.000 1.133 402 A CA 0.255 52.365 52.037 0.122 0.000 0.807 402 A CB -0.468 18.589 19.000 0.094 0.000 1.102 402 A HN 1.112 nan 8.150 nan 0.000 0.502 403 E N -1.054 119.137 120.200 -0.016 0.000 2.468 403 E HA 0.340 4.675 4.350 -0.025 0.000 0.263 403 E C -0.641 175.864 176.600 -0.158 0.000 1.192 403 E CA 0.664 56.900 56.400 -0.274 0.000 1.016 403 E CB -0.006 29.580 29.700 -0.190 0.000 0.980 403 E HN 0.499 nan 8.360 nan 0.000 0.467 404 F N -0.754 119.136 119.950 -0.101 0.000 2.619 404 F HA 0.597 5.109 4.527 -0.025 0.000 0.308 404 F C -0.348 175.442 175.800 -0.015 0.000 1.097 404 F CA -0.919 57.059 58.000 -0.037 0.000 0.953 404 F CB 0.956 39.937 39.000 -0.033 0.000 1.287 404 F HN 0.369 nan 8.300 nan 0.000 0.446 405 S N 0.677 116.537 115.700 0.266 0.000 2.719 405 S HA 0.289 4.744 4.470 -0.025 0.000 0.285 405 S C 0.692 175.416 174.600 0.207 0.000 1.137 405 S CA -0.423 57.887 58.200 0.183 0.000 1.012 405 S CB 1.098 64.358 63.200 0.099 0.000 1.134 405 S HN 0.832 nan 8.310 nan 0.000 0.544 406 N N 1.141 119.914 118.700 0.122 0.000 2.018 406 N HA -0.119 4.606 4.740 -0.025 0.000 0.196 406 N C 1.902 177.427 175.510 0.024 0.000 1.043 406 N CA 2.199 55.291 53.050 0.069 0.000 0.856 406 N CB -1.479 37.031 38.487 0.039 0.000 1.042 406 N HN 0.820 nan 8.380 nan 0.000 0.423 407 G N 0.436 109.249 108.800 0.022 0.000 2.442 407 G HA2 -0.224 3.722 3.960 -0.025 0.000 0.219 407 G HA3 -0.224 3.722 3.960 -0.025 0.000 0.219 407 G C 1.447 176.333 174.900 -0.024 0.000 1.141 407 G CA 0.818 45.914 45.100 -0.006 0.000 0.763 407 G HN 0.525 nan 8.290 nan 0.000 0.554 408 E N -0.389 119.817 120.200 0.011 0.000 2.208 408 E HA 0.000 4.335 4.350 -0.025 0.000 0.193 408 E C 2.313 178.844 176.600 -0.115 0.000 0.988 408 E CA 0.288 56.683 56.400 -0.009 0.000 0.828 408 E CB -0.066 29.689 29.700 0.091 0.000 0.763 408 E HN 0.376 nan 8.360 nan 0.000 0.478 409 L N 1.266 122.391 121.223 -0.164 0.000 2.027 409 L HA -0.189 4.136 4.340 -0.025 0.000 0.206 409 L C 2.091 178.797 176.870 -0.273 0.000 1.074 409 L CA 1.684 56.286 54.840 -0.397 0.000 0.745 409 L CB -0.272 41.533 42.059 -0.423 0.000 0.898 409 L HN -0.046 nan 8.230 nan 0.000 0.433 410 Q N 0.373 120.070 119.800 -0.172 0.000 2.045 410 Q HA -0.192 4.133 4.340 -0.025 0.000 0.206 410 Q C 2.321 178.222 176.000 -0.164 0.000 0.991 410 Q CA 2.072 57.788 55.803 -0.145 0.000 0.851 410 Q CB -1.155 27.525 28.738 -0.098 0.000 0.911 410 Q HN 0.667 nan 8.270 nan 0.000 0.418 411 A N -0.041 122.682 122.820 -0.161 0.000 2.125 411 A HA -0.102 4.203 4.320 -0.025 0.000 0.219 411 A C 2.035 179.459 177.584 -0.267 0.000 1.156 411 A CA 1.200 53.128 52.037 -0.182 0.000 0.671 411 A CB -0.433 18.473 19.000 -0.157 0.000 0.794 411 A HN 0.342 nan 8.150 nan 0.000 0.459 412 M N -0.984 118.436 119.600 -0.300 0.000 2.357 412 M HA 0.084 4.549 4.480 -0.025 0.000 0.266 412 M C 1.794 177.914 176.300 -0.301 0.000 1.095 412 M CA 0.735 55.809 55.300 -0.376 0.000 1.156 412 M CB -0.169 32.208 32.600 -0.372 0.000 1.365 412 M HN 0.436 nan 8.290 nan 0.000 0.447 413 L N 0.692 121.760 121.223 -0.258 0.000 1.971 413 L HA -0.207 4.118 4.340 -0.025 0.000 0.215 413 L C -0.532 176.216 176.870 -0.202 0.000 1.072 413 L CA 1.643 56.349 54.840 -0.222 0.000 0.758 413 L CB -2.630 39.316 42.059 -0.188 0.000 0.889 413 L HN 0.207 nan 8.230 nan 0.000 0.433 414 P HA -0.164 nan 4.420 nan 0.000 0.215 414 P C 1.862 179.069 177.300 -0.155 0.000 1.157 414 P CA 1.663 64.674 63.100 -0.150 0.000 0.874 414 P CB -0.083 31.540 31.700 -0.129 0.000 0.790 415 V N 0.012 119.819 119.914 -0.180 0.000 2.343 415 V HA -0.208 3.897 4.120 -0.025 0.000 0.247 415 V C 2.864 178.872 176.094 -0.144 0.000 1.051 415 V CA 1.553 63.767 62.300 -0.143 0.000 1.036 415 V CB -1.177 30.523 31.823 -0.206 0.000 0.654 415 V HN 0.015 nan 8.190 nan 0.000 0.451 416 L N -0.617 120.476 121.223 -0.216 0.000 2.023 416 L HA -0.100 4.225 4.340 -0.025 0.000 0.205 416 L C 2.512 179.107 176.870 -0.458 0.000 1.073 416 L CA 1.489 56.083 54.840 -0.410 0.000 0.745 416 L CB -0.565 41.256 42.059 -0.398 0.000 0.900 416 L HN 0.185 nan 8.230 nan 0.000 0.435 417 K N -0.260 119.957 120.400 -0.305 0.000 2.442 417 K HA -0.248 4.057 4.320 -0.025 0.000 0.199 417 K C 2.018 178.506 176.600 -0.186 0.000 1.044 417 K CA 1.050 57.195 56.287 -0.236 0.000 0.941 417 K CB -0.031 32.363 32.500 -0.176 0.000 0.759 417 K HN 0.370 nan 8.250 nan 0.000 0.472 418 Q N 0.539 120.235 119.800 -0.174 0.000 2.204 418 Q HA -0.091 4.234 4.340 -0.025 0.000 0.198 418 Q C 1.496 177.445 176.000 -0.086 0.000 0.946 418 Q CA 0.861 56.602 55.803 -0.104 0.000 0.859 418 Q CB 0.369 29.064 28.738 -0.071 0.000 0.946 418 Q HN 0.351 nan 8.270 nan 0.000 0.474 419 Q N -0.178 119.531 119.800 -0.152 0.000 2.402 419 Q HA 0.253 4.579 4.340 -0.025 0.000 0.206 419 Q C -0.034 175.935 176.000 -0.052 0.000 0.919 419 Q CA 0.151 55.927 55.803 -0.044 0.000 0.923 419 Q CB 0.735 29.496 28.738 0.039 0.000 1.048 419 Q HN 0.228 nan 8.270 nan 0.000 0.515 420 A N 1.240 123.861 122.820 -0.332 0.000 2.409 420 A HA 0.203 4.508 4.320 -0.025 0.000 0.267 420 A C 0.033 177.565 177.584 -0.087 0.000 1.127 420 A CA -0.124 51.781 52.037 -0.219 0.000 0.795 420 A CB 0.320 19.076 19.000 -0.407 0.000 1.061 420 A HN -0.022 nan 8.150 nan 0.000 0.502 421 K N 1.551 121.872 120.400 -0.132 0.000 2.814 421 K HA 0.460 4.765 4.320 -0.025 0.000 0.213 421 K C 0.395 176.908 176.600 -0.146 0.000 1.113 421 K CA 0.715 56.919 56.287 -0.138 0.000 1.145 421 K CB 0.662 33.079 32.500 -0.138 0.000 0.948 421 K HN 1.017 nan 8.250 nan 0.000 0.464 422 G N 0.330 109.084 108.800 -0.076 0.000 2.320 422 G HA2 0.163 4.108 3.960 -0.025 0.000 0.296 422 G HA3 0.163 4.108 3.960 -0.025 0.000 0.296 422 G C -3.088 171.860 174.900 0.080 0.000 1.306 422 G CA -1.027 44.075 45.100 0.004 0.000 0.836 422 G HN -0.101 nan 8.290 nan 0.000 0.517 423 P HA 0.334 nan 4.420 nan 0.000 0.267 423 P C -0.270 177.219 177.300 0.315 0.000 1.205 423 P CA 0.116 63.346 63.100 0.217 0.000 0.765 423 P CB 0.888 32.783 31.700 0.327 0.000 0.828 424 I N 4.329 124.977 120.570 0.131 0.000 2.371 424 I HA 0.191 4.346 4.170 -0.025 0.000 0.290 424 I C 0.103 176.297 176.117 0.128 0.000 1.028 424 I CA -0.497 60.920 61.300 0.194 0.000 1.345 424 I CB 0.096 38.086 38.000 -0.017 0.000 1.407 424 I HN 0.315 nan 8.210 nan 0.000 0.501 425 Y N 6.166 126.641 120.300 0.291 0.000 2.341 425 Y HA 0.496 5.032 4.550 -0.025 0.000 0.338 425 Y C 0.142 176.145 175.900 0.172 0.000 0.965 425 Y CA -0.732 57.519 58.100 0.251 0.000 1.108 425 Y CB 1.706 40.318 38.460 0.253 0.000 1.180 425 Y HN 0.357 nan 8.280 nan 0.000 0.458 426 I N 5.406 126.145 120.570 0.281 0.000 2.297 426 I HA 0.203 4.358 4.170 -0.025 0.000 0.291 426 I C -0.596 175.535 176.117 0.023 0.000 1.033 426 I CA -0.432 61.034 61.300 0.278 0.000 1.253 426 I CB 0.666 38.928 38.000 0.438 0.000 1.396 426 I HN 0.477 nan 8.210 nan 0.000 0.476 427 M N 5.399 124.886 119.600 -0.189 0.000 2.206 427 M HA 0.187 4.652 4.480 -0.025 0.000 0.353 427 M C -0.327 175.705 176.300 -0.448 0.000 1.242 427 M CA -0.555 54.477 55.300 -0.446 0.000 1.179 427 M CB 0.015 32.117 32.600 -0.830 0.000 1.374 427 M HN 0.351 nan 8.290 nan 0.000 0.427 428 D N 4.143 124.232 120.400 -0.517 0.000 2.344 428 D HA 0.169 4.794 4.640 -0.025 0.000 0.253 428 D C 0.344 176.335 176.300 -0.516 0.000 1.255 428 D CA -0.097 53.524 54.000 -0.631 0.000 0.894 428 D CB 0.599 41.252 40.800 -0.246 0.000 1.067 428 D HN 0.604 nan 8.370 nan 0.000 0.492 429 L N 3.674 124.566 121.223 -0.552 0.000 2.653 429 L HA 0.225 4.550 4.340 -0.025 0.000 0.232 429 L C 0.795 177.482 176.870 -0.306 0.000 1.169 429 L CA -0.116 54.465 54.840 -0.431 0.000 0.951 429 L CB -0.208 41.584 42.059 -0.445 0.000 1.181 429 L HN 0.073 nan 8.230 nan 0.000 0.460 430 R N 0.536 120.871 120.500 -0.275 0.000 2.229 430 R HA 0.116 4.441 4.340 -0.025 0.000 0.328 430 R C 0.808 177.064 176.300 -0.074 0.000 1.009 430 R CA -0.180 55.804 56.100 -0.194 0.000 0.864 430 R CB 1.392 31.497 30.300 -0.324 0.000 1.085 430 R HN 0.132 nan 8.270 nan 0.000 0.453 431 Q N 2.471 122.227 119.800 -0.074 0.000 2.187 431 Q HA -0.087 4.239 4.340 -0.025 0.000 0.199 431 Q C 0.196 176.205 176.000 0.014 0.000 0.957 431 Q CA 0.875 56.655 55.803 -0.039 0.000 0.857 431 Q CB 0.414 29.109 28.738 -0.072 0.000 0.929 431 Q HN 0.565 nan 8.270 nan 0.000 0.453 432 E N 1.085 121.296 120.200 0.017 0.000 2.398 432 E HA 0.021 4.356 4.350 -0.025 0.000 0.263 432 E C -0.762 175.940 176.600 0.170 0.000 1.046 432 E CA 0.126 56.565 56.400 0.065 0.000 0.908 432 E CB 0.485 30.203 29.700 0.030 0.000 0.963 432 E HN -0.094 nan 8.360 nan 0.000 0.431 433 T N 4.446 119.104 114.554 0.174 0.000 2.817 433 T HA 0.131 4.466 4.350 -0.025 0.000 0.295 433 T C 0.032 174.915 174.700 0.306 0.000 0.958 433 T CA -0.005 62.219 62.100 0.207 0.000 1.157 433 T CB -0.264 68.696 68.868 0.153 0.000 0.898 433 T HN 0.516 nan 8.240 nan 0.000 0.536 434 H N 0.786 119.929 119.070 0.122 0.000 2.941 434 H HA 0.866 5.407 4.556 -0.025 0.000 0.344 434 H C -0.048 175.325 175.328 0.074 0.000 1.235 434 H CA -1.039 55.081 56.048 0.120 0.000 1.149 434 H CB 1.514 31.314 29.762 0.064 0.000 1.885 434 H HN 0.760 nan 8.280 nan 0.000 0.558 435 G N -0.763 108.001 108.800 -0.060 0.000 2.500 435 G HA2 0.429 4.374 3.960 -0.025 0.000 0.299 435 G HA3 0.429 4.374 3.960 -0.025 0.000 0.299 435 G C -1.898 172.928 174.900 -0.124 0.000 1.242 435 G CA -0.117 44.888 45.100 -0.158 0.000 0.859 435 G HN 0.564 nan 8.290 nan 0.000 0.481 436 V N 0.832 120.706 119.914 -0.067 0.000 2.482 436 V HA 0.604 4.709 4.120 -0.025 0.000 0.295 436 V C -1.375 174.835 176.094 0.194 0.000 1.026 436 V CA -0.707 61.596 62.300 0.005 0.000 0.856 436 V CB 1.341 33.187 31.823 0.039 0.000 1.001 436 V HN 0.495 nan 8.190 nan 0.000 0.424 437 F N 3.989 123.880 119.950 -0.097 0.000 2.427 437 F HA 0.528 5.040 4.527 -0.025 0.000 0.346 437 F C 1.180 176.932 175.800 -0.080 0.000 1.120 437 F CA -1.575 56.344 58.000 -0.134 0.000 1.033 437 F CB 1.298 40.182 39.000 -0.193 0.000 1.126 437 F HN 0.650 nan 8.300 nan 0.000 0.462 438 N N 2.175 120.923 118.700 0.081 0.000 2.701 438 N HA -0.243 4.482 4.740 -0.025 0.000 0.250 438 N C 1.264 176.800 175.510 0.044 0.000 1.046 438 N CA 1.335 54.403 53.050 0.031 0.000 0.733 438 N CB -1.005 37.490 38.487 0.014 0.000 0.973 438 N HN 1.101 nan 8.380 nan 0.000 0.541 439 G N -1.523 107.310 108.800 0.055 0.000 2.241 439 G HA2 -0.303 3.642 3.960 -0.025 0.000 0.244 439 G HA3 -0.303 3.642 3.960 -0.025 0.000 0.244 439 G C -0.020 174.915 174.900 0.058 0.000 0.998 439 G CA 0.228 45.357 45.100 0.049 0.000 0.621 439 G HN 0.493 nan 8.290 nan 0.000 0.519 440 N N 1.169 119.907 118.700 0.065 0.000 2.498 440 N HA 0.579 5.304 4.740 -0.025 0.000 0.287 440 N C 0.220 175.743 175.510 0.022 0.000 1.097 440 N CA 0.448 53.528 53.050 0.051 0.000 0.973 440 N CB 1.609 40.129 38.487 0.056 0.000 1.153 440 N HN 0.633 nan 8.380 nan 0.000 0.472 441 A N 1.527 124.354 122.820 0.011 0.000 2.347 441 A HA 0.436 4.741 4.320 -0.025 0.000 0.287 441 A C 0.483 178.044 177.584 -0.037 0.000 1.199 441 A CA -0.486 51.541 52.037 -0.017 0.000 0.851 441 A CB -0.190 18.795 19.000 -0.025 0.000 1.118 441 A HN 0.488 nan 8.150 nan 0.000 0.525 442 V N 0.871 120.721 119.914 -0.107 0.000 3.113 442 V HA 0.993 5.098 4.120 -0.025 0.000 0.316 442 V C -0.109 176.043 176.094 0.096 0.000 1.125 442 V CA -0.122 62.127 62.300 -0.086 0.000 1.026 442 V CB 1.692 33.261 31.823 -0.424 0.000 1.080 442 V HN 1.425 nan 8.190 nan 0.000 0.444 443 S N 0.450 116.303 115.700 0.256 0.000 2.579 443 S HA 0.501 4.956 4.470 -0.025 0.000 0.272 443 S C -1.232 173.549 174.600 0.302 0.000 1.141 443 S CA -0.600 57.791 58.200 0.319 0.000 0.843 443 S CB 1.920 65.240 63.200 0.200 0.000 1.122 443 S HN 1.330 nan 8.310 nan 0.000 0.468 444 W N 3.376 124.571 121.300 -0.175 0.000 2.360 444 W HA 0.369 5.014 4.660 -0.025 0.000 0.344 444 W C -1.552 174.806 176.519 -0.269 0.000 1.025 444 W CA -0.734 56.291 57.345 -0.533 0.000 1.480 444 W CB 0.324 29.366 29.460 -0.697 0.000 1.350 444 W HN 0.823 nan 8.180 nan 0.000 0.382 445 Y N 5.206 125.154 120.300 -0.586 0.000 2.336 445 Y HA 0.470 5.005 4.550 -0.025 0.000 0.335 445 Y C 0.361 175.701 175.900 -0.934 0.000 1.046 445 Y CA 0.528 58.276 58.100 -0.587 0.000 1.198 445 Y CB 0.818 39.000 38.460 -0.464 0.000 1.182 445 Y HN 0.376 nan 8.280 nan 0.000 0.502 446 G N 4.903 113.147 108.800 -0.927 0.000 2.600 446 G HA2 0.413 4.358 3.960 -0.025 0.000 0.303 446 G HA3 0.413 4.358 3.960 -0.025 0.000 0.303 446 G C -1.706 172.851 174.900 -0.571 0.000 1.253 446 G CA -1.228 43.520 45.100 -0.588 0.000 0.974 446 G HN 0.769 nan 8.290 nan 0.000 0.483 447 L N 0.465 121.648 121.223 -0.067 0.000 2.640 447 L HA 0.120 4.445 4.340 -0.025 0.000 0.280 447 L C 1.581 178.250 176.870 -0.335 0.000 1.229 447 L CA 1.121 55.921 54.840 -0.068 0.000 0.919 447 L CB -0.379 41.692 42.059 0.019 0.000 1.168 447 L HN 0.858 nan 8.230 nan 0.000 0.496 448 R N 1.937 122.167 120.500 -0.449 0.000 3.953 448 R HA -0.254 4.071 4.340 -0.025 0.000 0.340 448 R C 0.449 176.419 176.300 -0.550 0.000 1.195 448 R CA 0.838 56.526 56.100 -0.686 0.000 0.929 448 R CB -1.868 27.481 30.300 -1.585 0.000 1.402 448 R HN 0.974 nan 8.270 nan 0.000 0.540 449 D N -1.941 118.019 120.400 -0.733 0.000 2.772 449 D HA -0.189 4.436 4.640 -0.025 0.000 0.233 449 D C -0.592 175.656 176.300 -0.086 0.000 1.143 449 D CA 1.442 55.113 54.000 -0.549 0.000 0.700 449 D CB -0.636 40.078 40.800 -0.143 0.000 1.076 449 D HN 0.500 nan 8.370 nan 0.000 0.430 450 W N 0.107 121.212 121.300 -0.325 0.000 2.817 450 W HA 0.651 5.297 4.660 -0.025 0.000 0.433 450 W C 1.822 178.243 176.519 -0.164 0.000 0.838 450 W CA -0.290 56.895 57.345 -0.267 0.000 2.356 450 W CB -0.158 29.017 29.460 -0.475 0.000 1.216 450 W HN 0.176 nan 8.180 nan 0.000 0.793 451 G N 0.814 109.621 108.800 0.012 0.000 2.450 451 G HA2 -0.293 3.652 3.960 -0.025 0.000 0.220 451 G HA3 -0.293 3.652 3.960 -0.025 0.000 0.220 451 G C 1.053 175.990 174.900 0.063 0.000 1.130 451 G CA 0.767 45.873 45.100 0.009 0.000 0.760 451 G HN 0.341 nan 8.290 nan 0.000 0.557 452 N N -0.458 118.264 118.700 0.038 0.000 2.275 452 N HA 0.268 4.993 4.740 -0.025 0.000 0.236 452 N C -0.312 175.179 175.510 -0.031 0.000 1.154 452 N CA -0.656 52.407 53.050 0.021 0.000 0.866 452 N CB 0.735 39.236 38.487 0.023 0.000 1.093 452 N HN 0.151 nan 8.380 nan 0.000 0.515 453 L N 0.787 121.976 121.223 -0.058 0.000 2.559 453 L HA 0.119 4.444 4.340 -0.025 0.000 0.282 453 L C 1.313 178.125 176.870 -0.098 0.000 1.232 453 L CA 1.261 56.002 54.840 -0.166 0.000 0.885 453 L CB 0.028 41.943 42.059 -0.240 0.000 1.131 453 L HN 0.406 nan 8.230 nan 0.000 0.498 454 G N 2.494 111.222 108.800 -0.119 0.000 2.184 454 G HA2 -0.284 3.661 3.960 -0.025 0.000 0.264 454 G HA3 -0.284 3.661 3.960 -0.025 0.000 0.264 454 G C 0.479 175.360 174.900 -0.032 0.000 0.975 454 G CA 0.527 45.589 45.100 -0.063 0.000 0.642 454 G HN 0.625 nan 8.290 nan 0.000 0.536 455 K N 0.694 121.075 120.400 -0.032 0.000 2.098 455 K HA 0.444 4.749 4.320 -0.025 0.000 0.261 455 K C 0.555 177.148 176.600 -0.013 0.000 0.987 455 K CA -0.230 56.049 56.287 -0.012 0.000 0.916 455 K CB 0.699 33.197 32.500 -0.003 0.000 1.039 455 K HN 0.439 nan 8.250 nan 0.000 0.455 456 N N 0.353 119.052 118.700 -0.002 0.000 2.405 456 N HA 0.054 4.779 4.740 -0.025 0.000 0.269 456 N C 0.629 176.139 175.510 -0.001 0.000 1.249 456 N CA -0.535 52.516 53.050 0.002 0.000 0.974 456 N CB 0.617 39.111 38.487 0.012 0.000 1.204 456 N HN 0.450 nan 8.380 nan 0.000 0.565 457 K N -0.658 119.742 120.400 -0.000 0.000 2.020 457 K HA -0.213 4.092 4.320 -0.025 0.000 0.212 457 K C 1.796 178.393 176.600 -0.004 0.000 1.050 457 K CA 1.760 58.042 56.287 -0.008 0.000 0.929 457 K CB -0.665 31.829 32.500 -0.011 0.000 0.714 457 K HN 0.630 nan 8.250 nan 0.000 0.443 458 A N 1.355 124.177 122.820 0.004 0.000 1.883 458 A HA -0.237 4.068 4.320 -0.025 0.000 0.217 458 A C 1.861 179.448 177.584 0.006 0.000 1.186 458 A CA 2.017 54.058 52.037 0.006 0.000 0.624 458 A CB -0.598 18.409 19.000 0.011 0.000 0.822 458 A HN 0.538 nan 8.150 nan 0.000 0.444 459 E N -0.511 119.693 120.200 0.007 0.000 2.110 459 E HA -0.105 4.230 4.350 -0.025 0.000 0.193 459 E C 1.951 178.556 176.600 0.010 0.000 0.988 459 E CA 1.110 57.515 56.400 0.009 0.000 0.804 459 E CB -0.303 29.403 29.700 0.010 0.000 0.745 459 E HN 0.396 nan 8.360 nan 0.000 0.458 460 V N 1.526 121.445 119.914 0.008 0.000 2.295 460 V HA -0.255 3.850 4.120 -0.025 0.000 0.246 460 V C 2.268 178.371 176.094 0.015 0.000 1.049 460 V CA 1.567 63.876 62.300 0.014 0.000 1.024 460 V CB -0.380 31.450 31.823 0.010 0.000 0.648 460 V HN 0.254 nan 8.190 nan 0.000 0.447 461 L N -0.332 120.895 121.223 0.007 0.000 2.083 461 L HA -0.192 4.133 4.340 -0.025 0.000 0.209 461 L C 2.545 179.415 176.870 -0.000 0.000 1.083 461 L CA 1.766 56.607 54.840 0.002 0.000 0.752 461 L CB -0.666 41.391 42.059 -0.003 0.000 0.899 461 L HN 0.293 nan 8.230 nan 0.000 0.433 462 K N 0.495 120.896 120.400 0.002 0.000 2.057 462 K HA -0.250 4.055 4.320 -0.025 0.000 0.207 462 K C 1.751 178.350 176.600 -0.001 0.000 1.049 462 K CA 2.062 58.349 56.287 0.000 0.000 0.931 462 K CB -0.044 32.457 32.500 0.002 0.000 0.714 462 K HN 0.255 nan 8.250 nan 0.000 0.440 463 D N 0.269 120.670 120.400 0.003 0.000 2.097 463 D HA -0.202 4.423 4.640 -0.025 0.000 0.195 463 D C 1.888 178.186 176.300 -0.003 0.000 0.989 463 D CA 1.435 55.434 54.000 -0.003 0.000 0.827 463 D CB 0.105 40.911 40.800 0.011 0.000 0.966 463 D HN 0.318 nan 8.370 nan 0.000 0.456 464 E N -0.272 119.936 120.200 0.014 0.000 2.058 464 E HA -0.255 4.080 4.350 -0.025 0.000 0.194 464 E C 1.839 178.454 176.600 0.024 0.000 0.997 464 E CA 1.526 57.942 56.400 0.027 0.000 0.801 464 E CB -0.083 29.622 29.700 0.008 0.000 0.746 464 E HN 0.359 nan 8.360 nan 0.000 0.450 465 N N -0.427 118.275 118.700 0.003 0.000 2.120 465 N HA -0.141 4.584 4.740 -0.025 0.000 0.188 465 N C 1.871 177.384 175.510 0.004 0.000 1.024 465 N CA 1.135 54.184 53.050 -0.002 0.000 0.852 465 N CB -0.109 38.371 38.487 -0.012 0.000 1.003 465 N HN -0.007 nan 8.380 nan 0.000 0.424 466 S N 0.491 116.190 115.700 -0.002 0.000 2.343 466 S HA -0.051 4.404 4.470 -0.025 0.000 0.219 466 S C 1.842 176.441 174.600 -0.002 0.000 1.033 466 S CA 1.114 59.308 58.200 -0.009 0.000 1.014 466 S CB -0.009 63.178 63.200 -0.021 0.000 0.915 466 S HN 0.236 nan 8.310 nan 0.000 0.435 467 R N 0.427 120.926 120.500 -0.002 0.000 2.073 467 R HA 0.018 4.343 4.340 -0.025 0.000 0.234 467 R C 2.448 178.878 176.300 0.217 0.000 1.134 467 R CA 1.394 57.518 56.100 0.039 0.000 0.952 467 R CB -0.693 29.537 30.300 -0.117 0.000 0.850 467 R HN 0.387 nan 8.270 nan 0.000 0.433 468 L N 0.777 122.132 121.223 0.219 0.000 2.012 468 L HA -0.236 4.089 4.340 -0.025 0.000 0.210 468 L C 1.990 178.886 176.870 0.044 0.000 1.073 468 L CA 1.518 56.467 54.840 0.181 0.000 0.748 468 L CB -0.499 41.636 42.059 0.128 0.000 0.891 468 L HN 0.225 nan 8.230 nan 0.000 0.431 469 N N -0.394 118.315 118.700 0.015 0.000 2.188 469 N HA -0.117 4.608 4.740 -0.025 0.000 0.184 469 N C 1.768 177.250 175.510 -0.046 0.000 1.018 469 N CA 1.197 54.229 53.050 -0.030 0.000 0.858 469 N CB -0.132 38.340 38.487 -0.024 0.000 0.989 469 N HN 0.299 nan 8.380 nan 0.000 0.426 470 A N 0.121 122.930 122.820 -0.019 0.000 2.019 470 A HA 0.036 4.342 4.320 -0.025 0.000 0.219 470 A C 2.060 179.615 177.584 -0.049 0.000 1.164 470 A CA 1.668 53.691 52.037 -0.024 0.000 0.644 470 A CB -0.653 18.343 19.000 -0.006 0.000 0.805 470 A HN 0.334 nan 8.150 nan 0.000 0.449 471 A N -0.913 121.857 122.820 -0.085 0.000 2.178 471 A HA 0.172 4.477 4.320 -0.025 0.000 0.211 471 A C 1.361 178.728 177.584 -0.361 0.000 1.157 471 A CA 0.064 51.965 52.037 -0.225 0.000 0.780 471 A CB -0.275 18.492 19.000 -0.387 0.000 0.828 471 A HN 0.485 nan 8.150 nan 0.000 0.476 472 R N -0.443 119.889 120.500 -0.280 0.000 2.570 472 R HA 0.314 4.639 4.340 -0.025 0.000 0.277 472 R C 1.395 177.574 176.300 -0.202 0.000 1.039 472 R CA 1.085 57.023 56.100 -0.270 0.000 1.065 472 R CB -0.002 30.192 30.300 -0.177 0.000 0.964 472 R HN 0.619 nan 8.270 nan 0.000 0.428 473 G N 3.220 111.898 108.800 -0.203 0.000 2.458 473 G HA2 -0.361 3.584 3.960 -0.025 0.000 0.237 473 G HA3 -0.361 3.584 3.960 -0.025 0.000 0.237 473 G C 0.049 174.871 174.900 -0.130 0.000 1.113 473 G CA 0.551 45.566 45.100 -0.142 0.000 0.655 473 G HN 0.584 nan 8.290 nan 0.000 0.513 474 K N 0.748 121.064 120.400 -0.139 0.000 2.156 474 K HA 0.486 4.791 4.320 -0.025 0.000 0.242 474 K C 0.400 176.935 176.600 -0.108 0.000 1.033 474 K CA 0.631 56.859 56.287 -0.100 0.000 0.878 474 K CB 0.745 33.200 32.500 -0.075 0.000 1.057 474 K HN 0.350 nan 8.250 nan 0.000 0.505 475 S N 1.192 116.859 115.700 -0.054 0.000 2.498 475 S HA 0.613 5.068 4.470 -0.025 0.000 0.317 475 S C -1.151 173.457 174.600 0.014 0.000 1.090 475 S CA -0.811 57.369 58.200 -0.033 0.000 1.089 475 S CB -0.049 63.141 63.200 -0.017 0.000 0.997 475 S HN 0.458 nan 8.310 nan 0.000 0.470 476 L N 1.681 122.925 121.223 0.035 0.000 2.933 476 L HA 0.722 5.047 4.340 -0.025 0.000 0.271 476 L C -1.412 175.553 176.870 0.158 0.000 1.071 476 L CA -1.100 53.812 54.840 0.119 0.000 0.938 476 L CB -0.025 42.149 42.059 0.191 0.000 1.534 476 L HN 0.423 nan 8.230 nan 0.000 0.396 477 I N 1.197 121.899 120.570 0.221 0.000 2.496 477 I HA 0.476 4.631 4.170 -0.025 0.000 0.285 477 I C -0.235 176.063 176.117 0.301 0.000 1.080 477 I CA 0.264 61.694 61.300 0.218 0.000 1.404 477 I CB 1.230 39.347 38.000 0.195 0.000 1.403 477 I HN 0.360 nan 8.210 nan 0.000 0.539 478 V N 6.864 126.917 119.914 0.232 0.000 2.385 478 V HA 0.718 4.823 4.120 -0.025 0.000 0.277 478 V C 0.040 176.228 176.094 0.157 0.000 1.012 478 V CA -0.484 61.967 62.300 0.252 0.000 0.832 478 V CB 0.914 32.876 31.823 0.231 0.000 1.028 478 V HN 0.846 nan 8.190 nan 0.000 0.436 479 A N 3.256 126.156 122.820 0.132 0.000 2.354 479 A HA 0.847 5.152 4.320 -0.025 0.000 0.321 479 A C -0.362 177.238 177.584 0.028 0.000 1.125 479 A CA -0.653 51.426 52.037 0.070 0.000 0.799 479 A CB 1.511 20.545 19.000 0.058 0.000 1.293 479 A HN 0.700 nan 8.150 nan 0.000 0.452 480 E N 0.512 120.719 120.200 0.011 0.000 2.319 480 E HA 0.562 4.897 4.350 -0.025 0.000 0.268 480 E C -1.138 175.436 176.600 -0.044 0.000 1.050 480 E CA -0.363 56.028 56.400 -0.015 0.000 0.878 480 E CB 0.694 30.394 29.700 -0.000 0.000 1.066 480 E HN 0.558 nan 8.360 nan 0.000 0.406 481 L N 2.627 123.801 121.223 -0.082 0.000 2.330 481 L HA 0.359 4.684 4.340 -0.025 0.000 0.271 481 L C 0.009 176.845 176.870 -0.058 0.000 1.013 481 L CA -1.114 53.664 54.840 -0.102 0.000 0.816 481 L CB 1.399 43.325 42.059 -0.223 0.000 1.287 481 L HN 0.681 nan 8.230 nan 0.000 0.435 482 D N -0.046 120.331 120.400 -0.039 0.000 2.511 482 D HA 0.154 4.779 4.640 -0.025 0.000 0.276 482 D C 0.526 176.821 176.300 -0.007 0.000 1.220 482 D CA -0.552 53.438 54.000 -0.015 0.000 1.077 482 D CB 0.658 41.456 40.800 -0.004 0.000 1.126 482 D HN 0.308 nan 8.370 nan 0.000 0.583 483 K N -1.054 119.350 120.400 0.008 0.000 2.281 483 K HA -0.087 4.218 4.320 -0.025 0.000 0.203 483 K C 0.239 176.858 176.600 0.031 0.000 1.046 483 K CA 1.163 57.462 56.287 0.021 0.000 0.938 483 K CB -0.099 32.415 32.500 0.023 0.000 0.737 483 K HN 0.384 nan 8.250 nan 0.000 0.458 484 D N 0.354 120.768 120.400 0.023 0.000 2.368 484 D HA 0.022 4.647 4.640 -0.025 0.000 0.218 484 D C -0.157 176.163 176.300 0.034 0.000 1.112 484 D CA 0.147 54.167 54.000 0.033 0.000 0.834 484 D CB 0.621 41.436 40.800 0.024 0.000 0.953 484 D HN -0.064 nan 8.370 nan 0.000 0.505 485 K N 0.083 120.488 120.400 0.008 0.000 3.160 485 K HA -0.160 4.145 4.320 -0.025 0.000 0.280 485 K C 0.003 176.591 176.600 -0.020 0.000 1.154 485 K CA 0.546 56.811 56.287 -0.036 0.000 0.822 485 K CB -1.625 30.909 32.500 0.057 0.000 1.239 485 K HN 0.260 nan 8.250 nan 0.000 0.489 486 M N 0.722 120.316 119.600 -0.010 0.000 2.423 486 M HA 0.331 4.796 4.480 -0.025 0.000 0.335 486 M C -2.037 174.257 176.300 -0.009 0.000 1.177 486 M CA -2.539 52.765 55.300 0.007 0.000 1.038 486 M CB 0.786 33.393 32.600 0.011 0.000 1.641 486 M HN -0.215 nan 8.290 nan 0.000 0.455 487 P HA 0.221 nan 4.420 nan 0.000 0.271 487 P C -0.705 176.602 177.300 0.011 0.000 1.220 487 P CA 0.073 63.178 63.100 0.008 0.000 0.768 487 P CB 0.197 31.919 31.700 0.036 0.000 0.848 488 I N 3.618 124.192 120.570 0.006 0.000 2.337 488 I HA 0.045 4.200 4.170 -0.025 0.000 0.291 488 I C 0.366 176.494 176.117 0.019 0.000 1.046 488 I CA -0.052 61.255 61.300 0.011 0.000 1.324 488 I CB -0.258 37.746 38.000 0.006 0.000 1.409 488 I HN 0.354 nan 8.210 nan 0.000 0.494 489 D N 5.272 125.684 120.400 0.020 0.000 2.686 489 D HA -0.129 4.497 4.640 -0.025 0.000 0.235 489 D C -1.940 174.380 176.300 0.032 0.000 1.160 489 D CA 0.213 54.227 54.000 0.024 0.000 0.645 489 D CB -1.052 39.760 40.800 0.021 0.000 1.039 489 D HN 0.405 nan 8.370 nan 0.000 0.423 490 P HA 0.173 nan 4.420 nan 0.000 0.260 490 P C -0.129 177.202 177.300 0.052 0.000 1.185 490 P CA 0.561 63.692 63.100 0.052 0.000 0.763 490 P CB 0.628 32.363 31.700 0.059 0.000 0.776 491 K N 4.516 124.950 120.400 0.057 0.000 2.535 491 K HA 0.481 4.786 4.320 -0.025 0.000 0.250 491 K C -2.636 174.000 176.600 0.061 0.000 0.948 491 K CA -2.061 54.257 56.287 0.051 0.000 0.796 491 K CB 1.160 33.683 32.500 0.039 0.000 1.216 491 K HN 0.204 nan 8.250 nan 0.000 0.432 492 P HA 0.062 nan 4.420 nan 0.000 0.267 492 P C -1.116 176.211 177.300 0.044 0.000 1.200 492 P CA -0.575 62.562 63.100 0.063 0.000 0.772 492 P CB 0.752 32.484 31.700 0.054 0.000 0.855 493 V N 2.016 121.953 119.914 0.039 0.000 3.007 493 V HA 0.504 4.609 4.120 -0.025 0.000 0.311 493 V C -0.877 175.202 176.094 -0.025 0.000 1.120 493 V CA -1.153 61.155 62.300 0.013 0.000 0.980 493 V CB 2.393 34.231 31.823 0.026 0.000 1.033 493 V HN 0.324 nan 8.190 nan 0.000 0.429 494 K N 4.262 124.637 120.400 -0.042 0.000 2.297 494 K HA 0.532 4.838 4.320 -0.025 0.000 0.286 494 K C -0.940 175.585 176.600 -0.126 0.000 1.053 494 K CA 0.038 56.279 56.287 -0.077 0.000 0.940 494 K CB 0.640 33.105 32.500 -0.058 0.000 1.019 494 K HN 0.567 nan 8.250 nan 0.000 0.475 495 I N 5.513 125.957 120.570 -0.210 0.000 2.287 495 I HA 0.110 4.266 4.170 -0.025 0.000 0.290 495 I C 1.042 177.007 176.117 -0.253 0.000 1.069 495 I CA 0.087 61.191 61.300 -0.326 0.000 1.237 495 I CB 1.172 38.781 38.000 -0.652 0.000 1.418 495 I HN 0.722 nan 8.210 nan 0.000 0.481 496 E N 2.523 122.619 120.200 -0.173 0.000 2.014 496 E HA -0.016 4.319 4.350 -0.025 0.000 0.190 496 E C 0.899 177.419 176.600 -0.134 0.000 0.980 496 E CA 0.787 57.111 56.400 -0.127 0.000 0.807 496 E CB -0.029 29.621 29.700 -0.083 0.000 0.770 496 E HN 0.566 nan 8.360 nan 0.000 0.451 497 S N 0.491 116.121 115.700 -0.117 0.000 2.525 497 S HA 0.496 4.951 4.470 -0.025 0.000 0.290 497 S C -0.390 174.145 174.600 -0.109 0.000 1.152 497 S CA -0.704 57.440 58.200 -0.094 0.000 1.072 497 S CB 1.796 64.966 63.200 -0.049 0.000 1.027 497 S HN -0.073 nan 8.310 nan 0.000 0.500 498 V N 4.871 124.732 119.914 -0.087 0.000 2.668 498 V HA 0.642 4.747 4.120 -0.025 0.000 0.304 498 V C -0.416 175.673 176.094 -0.008 0.000 1.071 498 V CA -0.580 61.695 62.300 -0.041 0.000 0.894 498 V CB 1.501 33.242 31.823 -0.136 0.000 1.008 498 V HN 1.126 nan 8.190 nan 0.000 0.425 499 M N 2.680 122.297 119.600 0.028 0.000 2.578 499 M HA 0.732 5.197 4.480 -0.025 0.000 0.276 499 M C -0.296 175.987 176.300 -0.028 0.000 1.245 499 M CA -0.518 54.776 55.300 -0.010 0.000 0.871 499 M CB 2.375 34.964 32.600 -0.018 0.000 1.722 499 M HN 0.567 nan 8.290 nan 0.000 0.473 500 T N -2.385 112.124 114.554 -0.075 0.000 2.828 500 T HA 0.221 4.556 4.350 -0.025 0.000 0.290 500 T C 0.705 175.312 174.700 -0.155 0.000 1.019 500 T CA 0.121 62.137 62.100 -0.141 0.000 1.031 500 T CB 1.340 70.099 68.868 -0.182 0.000 1.001 500 T HN 0.959 nan 8.240 nan 0.000 0.531 501 E N -0.081 119.995 120.200 -0.207 0.000 2.150 501 E HA -0.219 4.116 4.350 -0.025 0.000 0.193 501 E C 2.126 178.587 176.600 -0.233 0.000 0.985 501 E CA 0.974 57.321 56.400 -0.089 0.000 0.814 501 E CB -0.057 29.693 29.700 0.083 0.000 0.752 501 E HN 0.826 nan 8.360 nan 0.000 0.466 502 Q N 0.373 119.801 119.800 -0.621 0.000 2.020 502 Q HA -0.252 4.073 4.340 -0.025 0.000 0.202 502 Q C 2.149 177.962 176.000 -0.311 0.000 0.982 502 Q CA 1.872 57.172 55.803 -0.839 0.000 0.838 502 Q CB 0.009 28.213 28.738 -0.889 0.000 0.899 502 Q HN 0.339 nan 8.270 nan 0.000 0.423 503 Q N 0.202 119.878 119.800 -0.207 0.000 2.135 503 Q HA -0.152 4.173 4.340 -0.025 0.000 0.204 503 Q C 2.183 178.145 176.000 -0.062 0.000 0.981 503 Q CA 1.350 57.088 55.803 -0.107 0.000 0.856 503 Q CB -0.133 28.556 28.738 -0.082 0.000 0.902 503 Q HN 0.463 nan 8.270 nan 0.000 0.425 504 L N -0.038 121.161 121.223 -0.040 0.000 2.056 504 L HA -0.153 4.172 4.340 -0.025 0.000 0.207 504 L C 2.112 178.999 176.870 0.027 0.000 1.078 504 L CA 0.928 55.779 54.840 0.018 0.000 0.749 504 L CB -0.105 42.008 42.059 0.089 0.000 0.901 504 L HN 0.129 nan 8.230 nan 0.000 0.433 505 V N 0.221 120.167 119.914 0.052 0.000 2.270 505 V HA -0.268 3.838 4.120 -0.025 0.000 0.245 505 V C 2.358 178.453 176.094 0.001 0.000 1.043 505 V CA 1.934 64.275 62.300 0.069 0.000 1.014 505 V CB -0.476 31.473 31.823 0.211 0.000 0.645 505 V HN 0.473 nan 8.190 nan 0.000 0.447 506 E N -0.041 120.152 120.200 -0.012 0.000 2.110 506 E HA -0.261 4.074 4.350 -0.025 0.000 0.193 506 E C 2.258 178.835 176.600 -0.039 0.000 0.988 506 E CA 1.115 57.502 56.400 -0.022 0.000 0.804 506 E CB -0.181 29.514 29.700 -0.008 0.000 0.745 506 E HN 0.484 nan 8.360 nan 0.000 0.458 507 K N 0.963 121.341 120.400 -0.037 0.000 2.211 507 K HA -0.120 4.186 4.320 -0.025 0.000 0.204 507 K C 1.164 177.734 176.600 -0.050 0.000 1.047 507 K CA 0.914 57.177 56.287 -0.039 0.000 0.935 507 K CB 0.081 32.561 32.500 -0.033 0.000 0.728 507 K HN 0.028 nan 8.250 nan 0.000 0.452 508 N N -0.026 118.638 118.700 -0.060 0.000 2.276 508 N HA 0.023 4.748 4.740 -0.025 0.000 0.212 508 N C 0.226 175.671 175.510 -0.108 0.000 1.127 508 N CA 0.795 53.796 53.050 -0.082 0.000 0.834 508 N CB 1.037 39.468 38.487 -0.093 0.000 1.014 508 N HN 0.439 nan 8.380 nan 0.000 0.491 509 G N 0.912 109.646 108.800 -0.111 0.000 2.143 509 G HA2 -0.255 3.690 3.960 -0.025 0.000 0.248 509 G HA3 -0.255 3.690 3.960 -0.025 0.000 0.248 509 G C -0.059 174.686 174.900 -0.258 0.000 0.991 509 G CA 0.169 45.175 45.100 -0.157 0.000 0.689 509 G HN 0.256 nan 8.290 nan 0.000 0.522 510 L N -0.042 121.036 121.223 -0.242 0.000 2.313 510 L HA 0.643 4.968 4.340 -0.025 0.000 0.268 510 L C 0.470 177.136 176.870 -0.340 0.000 1.010 510 L CA -1.500 53.146 54.840 -0.322 0.000 0.814 510 L CB 1.276 43.243 42.059 -0.154 0.000 1.304 510 L HN 0.071 nan 8.230 nan 0.000 0.441 511 H N 0.180 119.151 119.070 -0.165 0.000 2.481 511 H HA 0.302 4.843 4.556 -0.025 0.000 0.339 511 H C -1.409 173.977 175.328 0.097 0.000 1.131 511 H CA -0.236 55.714 56.048 -0.163 0.000 1.301 511 H CB 1.659 30.999 29.762 -0.703 0.000 1.476 511 H HN 0.430 nan 8.280 nan 0.000 0.529 512 Y N 2.271 122.698 120.300 0.211 0.000 2.425 512 Y HA 0.355 4.890 4.550 -0.025 0.000 0.344 512 Y C -1.748 174.303 175.900 0.252 0.000 0.969 512 Y CA -0.923 57.302 58.100 0.209 0.000 1.052 512 Y CB 1.327 39.870 38.460 0.137 0.000 1.215 512 Y HN 0.584 nan 8.280 nan 0.000 0.451 513 Y N 5.345 125.387 120.300 -0.431 0.000 2.524 513 Y HA 0.658 5.193 4.550 -0.025 0.000 0.347 513 Y C -1.430 174.010 175.900 -0.767 0.000 1.005 513 Y CA -1.077 56.763 58.100 -0.433 0.000 1.025 513 Y CB 1.510 39.687 38.460 -0.472 0.000 1.275 513 Y HN 0.743 nan 8.280 nan 0.000 0.460 514 R N 5.274 125.142 120.500 -1.054 0.000 2.561 514 R HA 0.699 5.024 4.340 -0.025 0.000 0.297 514 R C -2.243 173.793 176.300 -0.441 0.000 0.969 514 R CA -0.316 55.410 56.100 -0.623 0.000 0.879 514 R CB 0.973 31.087 30.300 -0.311 0.000 1.178 514 R HN 0.746 nan 8.270 nan 0.000 0.445 515 I N 3.573 123.982 120.570 -0.269 0.000 2.418 515 I HA 0.409 4.564 4.170 -0.025 0.000 0.287 515 I C -0.145 175.870 176.117 -0.169 0.000 1.008 515 I CA -0.988 60.211 61.300 -0.167 0.000 1.104 515 I CB 2.296 40.181 38.000 -0.191 0.000 1.264 515 I HN 0.824 nan 8.210 nan 0.000 0.438 516 A N 5.951 128.708 122.820 -0.105 0.000 3.037 516 A HA 0.649 4.954 4.320 -0.025 0.000 0.272 516 A C 0.548 178.077 177.584 -0.093 0.000 1.723 516 A CA -0.293 51.693 52.037 -0.085 0.000 1.413 516 A CB -0.521 18.448 19.000 -0.052 0.000 1.112 516 A HN 0.733 nan 8.150 nan 0.000 0.606 517 A N 1.682 124.428 122.820 -0.123 0.000 2.363 517 A HA 0.578 4.883 4.320 -0.025 0.000 0.270 517 A C 0.726 178.239 177.584 -0.118 0.000 1.121 517 A CA -0.159 51.812 52.037 -0.109 0.000 0.800 517 A CB 0.031 18.973 19.000 -0.095 0.000 1.052 517 A HN 0.532 nan 8.150 nan 0.000 0.493 518 T N 2.139 116.613 114.554 -0.134 0.000 2.901 518 T HA 0.148 4.483 4.350 -0.025 0.000 0.301 518 T C 0.201 174.847 174.700 -0.089 0.000 1.012 518 T CA 0.149 62.150 62.100 -0.166 0.000 1.135 518 T CB 0.327 69.003 68.868 -0.320 0.000 0.936 518 T HN 0.717 nan 8.240 nan 0.000 0.539 519 D N 1.188 121.576 120.400 -0.019 0.000 2.423 519 D HA -0.014 4.611 4.640 -0.025 0.000 0.238 519 D C 1.089 177.421 176.300 0.055 0.000 1.142 519 D CA 0.410 54.349 54.000 -0.103 0.000 0.884 519 D CB 0.288 40.953 40.800 -0.225 0.000 1.199 519 D HN 0.751 nan 8.370 nan 0.000 0.438 520 H N -0.492 118.662 119.070 0.140 0.000 3.898 520 H HA -0.217 4.324 4.556 -0.025 0.000 0.171 520 H C 0.551 175.918 175.328 0.065 0.000 0.920 520 H CA 1.380 57.484 56.048 0.092 0.000 1.238 520 H CB -2.082 27.811 29.762 0.217 0.000 0.997 520 H HN 0.573 nan 8.280 nan 0.000 0.380 521 I N -4.041 116.626 120.570 0.162 0.000 3.067 521 I HA 0.380 4.535 4.170 -0.025 0.000 0.312 521 I C 0.428 176.657 176.117 0.186 0.000 1.073 521 I CA -1.257 60.165 61.300 0.204 0.000 1.016 521 I CB 2.518 40.615 38.000 0.162 0.000 1.227 521 I HN 0.123 nan 8.210 nan 0.000 0.456 522 W N 4.084 125.435 121.300 0.085 0.000 2.264 522 W HA 0.287 4.932 4.660 -0.025 0.000 0.331 522 W C -2.478 174.038 176.519 -0.005 0.000 1.364 522 W CA -1.121 56.237 57.345 0.022 0.000 1.253 522 W CB 0.429 29.927 29.460 0.063 0.000 1.215 522 W HN 0.358 nan 8.180 nan 0.000 0.561 523 P HA -0.084 nan 4.420 nan 0.000 0.265 523 P C -0.305 176.676 177.300 -0.530 0.000 1.193 523 P CA 0.508 63.197 63.100 -0.684 0.000 0.765 523 P CB 0.658 31.852 31.700 -0.844 0.000 0.823 524 S N 2.347 117.949 115.700 -0.163 0.000 2.573 524 S HA 0.192 4.647 4.470 -0.025 0.000 0.277 524 S C 1.529 176.204 174.600 0.125 0.000 1.346 524 S CA 0.016 58.232 58.200 0.027 0.000 1.034 524 S CB 0.515 63.733 63.200 0.030 0.000 0.879 524 S HN 0.494 nan 8.310 nan 0.000 0.528 525 A N 2.830 125.821 122.820 0.284 0.000 1.917 525 A HA 0.026 4.331 4.320 -0.025 0.000 0.219 525 A C 2.459 180.244 177.584 0.334 0.000 1.182 525 A CA 2.125 54.430 52.037 0.446 0.000 0.633 525 A CB -1.732 17.390 19.000 0.204 0.000 0.819 525 A HN 1.464 nan 8.150 nan 0.000 0.448 526 A N -0.164 122.770 122.820 0.190 0.000 1.933 526 A HA -0.179 4.126 4.320 -0.025 0.000 0.218 526 A C 1.908 179.578 177.584 0.144 0.000 1.175 526 A CA 1.777 53.905 52.037 0.152 0.000 0.628 526 A CB -0.552 18.509 19.000 0.102 0.000 0.814 526 A HN 0.555 nan 8.150 nan 0.000 0.444 527 N N 0.056 118.821 118.700 0.109 0.000 2.270 527 N HA -0.056 4.669 4.740 -0.025 0.000 0.181 527 N C 1.490 177.095 175.510 0.159 0.000 1.016 527 N CA 1.045 54.160 53.050 0.109 0.000 0.870 527 N CB -0.267 38.254 38.487 0.057 0.000 0.979 527 N HN 0.356 nan 8.380 nan 0.000 0.431 528 I N 1.535 122.138 120.570 0.056 0.000 2.252 528 I HA -0.166 3.989 4.170 -0.025 0.000 0.245 528 I C 1.572 177.776 176.117 0.146 0.000 1.102 528 I CA 1.173 62.431 61.300 -0.069 0.000 1.385 528 I CB -1.010 36.701 38.000 -0.482 0.000 1.064 528 I HN 0.043 nan 8.210 nan 0.000 0.414 529 D N 0.499 121.034 120.400 0.225 0.000 2.144 529 D HA -0.204 4.421 4.640 -0.025 0.000 0.200 529 D C 2.098 178.506 176.300 0.181 0.000 0.978 529 D CA 0.916 55.051 54.000 0.225 0.000 0.833 529 D CB -0.011 40.934 40.800 0.243 0.000 0.961 529 D HN 0.453 nan 8.370 nan 0.000 0.470 530 E N -0.530 119.786 120.200 0.193 0.000 2.153 530 E HA -0.190 4.145 4.350 -0.025 0.000 0.194 530 E C 1.914 178.628 176.600 0.190 0.000 0.988 530 E CA 0.518 57.032 56.400 0.191 0.000 0.811 530 E CB -0.099 29.725 29.700 0.206 0.000 0.746 530 E HN 0.176 nan 8.360 nan 0.000 0.466 531 F N 1.425 121.430 119.950 0.091 0.000 2.098 531 F HA -0.168 4.344 4.527 -0.025 0.000 0.294 531 F C 1.906 177.758 175.800 0.087 0.000 1.107 531 F CA 1.037 59.078 58.000 0.068 0.000 1.234 531 F CB -0.266 38.843 39.000 0.183 0.000 1.002 531 F HN -0.003 nan 8.300 nan 0.000 0.472 532 I N 1.162 121.653 120.570 -0.131 0.000 2.118 532 I HA -0.367 3.788 4.170 -0.025 0.000 0.241 532 I C 2.059 178.053 176.117 -0.205 0.000 1.070 532 I CA 1.473 62.632 61.300 -0.234 0.000 1.327 532 I CB -1.945 36.029 38.000 -0.042 0.000 1.034 532 I HN 0.227 nan 8.210 nan 0.000 0.405 533 N N 0.912 119.570 118.700 -0.069 0.000 2.104 533 N HA -0.238 4.487 4.740 -0.025 0.000 0.190 533 N C 1.849 177.281 175.510 -0.131 0.000 1.024 533 N CA 1.234 54.255 53.050 -0.048 0.000 0.853 533 N CB -0.838 37.668 38.487 0.032 0.000 1.008 533 N HN 0.416 nan 8.380 nan 0.000 0.424 534 F N 1.950 121.693 119.950 -0.345 0.000 2.134 534 F HA -0.190 4.322 4.527 -0.025 0.000 0.299 534 F C 2.411 177.924 175.800 -0.478 0.000 1.097 534 F CA 1.878 59.584 58.000 -0.490 0.000 1.264 534 F CB -0.713 37.820 39.000 -0.777 0.000 1.001 534 F HN 0.114 nan 8.300 nan 0.000 0.479 535 T N -0.617 113.640 114.554 -0.495 0.000 2.962 535 T HA -0.170 4.165 4.350 -0.025 0.000 0.270 535 T C 1.991 176.490 174.700 -0.336 0.000 1.088 535 T CA 1.021 62.839 62.100 -0.470 0.000 1.127 535 T CB -0.717 67.940 68.868 -0.352 0.000 0.883 535 T HN 0.573 nan 8.240 nan 0.000 0.493 536 R N 1.505 121.846 120.500 -0.266 0.000 2.236 536 R HA 0.030 4.355 4.340 -0.025 0.000 0.208 536 R C 2.061 178.244 176.300 -0.194 0.000 1.036 536 R CA 1.457 57.465 56.100 -0.154 0.000 1.001 536 R CB -0.883 29.376 30.300 -0.068 0.000 0.896 536 R HN 0.545 nan 8.270 nan 0.000 0.464 537 T N -1.164 113.201 114.554 -0.314 0.000 3.054 537 T HA 0.232 4.567 4.350 -0.025 0.000 0.255 537 T C 0.886 175.346 174.700 -0.400 0.000 1.035 537 T CA -0.670 61.255 62.100 -0.291 0.000 0.941 537 T CB -0.030 68.694 68.868 -0.240 0.000 1.026 537 T HN 0.316 nan 8.240 nan 0.000 0.533 538 M N 1.378 120.635 119.600 -0.573 0.000 2.291 538 M HA 0.629 5.094 4.480 -0.025 0.000 0.324 538 M C -2.459 173.666 176.300 -0.292 0.000 1.148 538 M CA -2.167 52.768 55.300 -0.608 0.000 1.104 538 M CB 0.161 32.174 32.600 -0.979 0.000 1.483 538 M HN -0.249 nan 8.290 nan 0.000 0.467 539 P HA 0.092 nan 4.420 nan 0.000 0.268 539 P C 0.084 177.374 177.300 -0.016 0.000 1.204 539 P CA -0.023 63.049 63.100 -0.048 0.000 0.768 539 P CB 0.699 32.418 31.700 0.032 0.000 0.842 540 A N 3.573 126.400 122.820 0.010 0.000 2.234 540 A HA -0.179 4.127 4.320 -0.025 0.000 0.216 540 A C 1.332 178.977 177.584 0.101 0.000 1.167 540 A CA 1.294 53.362 52.037 0.052 0.000 0.698 540 A CB -0.916 18.113 19.000 0.049 0.000 0.779 540 A HN 0.718 nan 8.150 nan 0.000 0.475 541 N N -0.632 118.115 118.700 0.079 0.000 2.184 541 N HA 0.297 5.022 4.740 -0.025 0.000 0.206 541 N C 0.397 175.937 175.510 0.050 0.000 1.151 541 N CA 0.487 53.564 53.050 0.046 0.000 0.878 541 N CB -0.488 38.000 38.487 0.001 0.000 1.014 541 N HN 0.260 nan 8.380 nan 0.000 0.512 542 A N 0.866 123.769 122.820 0.138 0.000 2.561 542 A HA 0.095 4.400 4.320 -0.025 0.000 0.234 542 A C -0.398 177.391 177.584 0.341 0.000 1.055 542 A CA -0.177 52.005 52.037 0.241 0.000 0.756 542 A CB 0.056 19.112 19.000 0.094 0.000 0.986 542 A HN 0.522 nan 8.150 nan 0.000 0.505 543 W N 4.377 125.818 121.300 0.234 0.000 2.417 543 W HA 0.550 5.196 4.660 -0.024 0.000 0.315 543 W C -1.925 174.755 176.519 0.268 0.000 1.045 543 W CA -0.935 56.567 57.345 0.261 0.000 1.221 543 W CB 1.082 30.659 29.460 0.195 0.000 1.309 543 W HN 0.538 nan 8.180 nan 0.000 0.453 544 L N 6.386 127.683 121.223 0.123 0.000 2.287 544 L HA 0.177 4.502 4.340 -0.025 0.000 0.287 544 L C -0.479 176.397 176.870 0.011 0.000 1.022 544 L CA -0.810 54.028 54.840 -0.004 0.000 0.814 544 L CB 1.257 43.115 42.059 -0.335 0.000 1.217 544 L HN 0.396 nan 8.230 nan 0.000 0.420 545 H N 3.645 122.735 119.070 0.033 0.000 2.673 545 H HA 0.442 4.984 4.556 -0.025 0.000 0.293 545 H C -0.967 174.340 175.328 -0.036 0.000 1.065 545 H CA -0.510 55.626 56.048 0.147 0.000 1.236 545 H CB 0.416 30.377 29.762 0.332 0.000 1.389 545 H HN 0.236 nan 8.280 nan 0.000 0.481 546 F N 3.882 123.658 119.950 -0.290 0.000 2.382 546 F HA 0.325 4.837 4.527 -0.025 0.000 0.331 546 F C 0.541 176.167 175.800 -0.289 0.000 1.121 546 F CA 0.001 57.820 58.000 -0.301 0.000 1.183 546 F CB 0.794 39.613 39.000 -0.303 0.000 1.207 546 F HN 0.765 nan 8.300 nan 0.000 0.555 547 H N -0.277 118.752 119.070 -0.069 0.000 3.068 547 H HA 0.589 5.130 4.556 -0.025 0.000 0.342 547 H C -1.049 174.222 175.328 -0.095 0.000 1.284 547 H CA -1.620 54.389 56.048 -0.065 0.000 1.181 547 H CB 0.788 30.573 29.762 0.038 0.000 1.898 547 H HN 0.787 nan 8.280 nan 0.000 0.540 548 C N 2.211 121.536 119.300 0.041 0.000 4.334 548 C HA 0.529 4.975 4.460 -0.025 0.000 0.217 548 C C 1.439 176.452 174.990 0.039 0.000 3.698 548 C CA 0.444 59.414 59.018 -0.079 0.000 1.802 548 C CB 0.689 28.363 27.740 -0.111 0.000 4.505 548 C HN 1.033 nan 8.230 nan 0.000 0.490 549 Q N 1.550 121.327 119.800 -0.039 0.000 2.349 549 Q HA 0.455 4.780 4.340 -0.025 0.000 0.209 549 Q C 1.531 177.536 176.000 0.008 0.000 0.920 549 Q CA 2.034 57.820 55.803 -0.029 0.000 0.901 549 Q CB -0.247 28.460 28.738 -0.051 0.000 1.021 549 Q HN 0.882 nan 8.270 nan 0.000 0.519 550 A N -0.282 122.544 122.820 0.011 0.000 2.167 550 A HA 0.600 4.905 4.320 -0.025 0.000 0.208 550 A C 1.634 179.243 177.584 0.041 0.000 1.198 550 A CA 0.470 52.525 52.037 0.029 0.000 0.863 550 A CB -0.062 18.956 19.000 0.029 0.000 0.904 550 A HN 0.876 nan 8.150 nan 0.000 0.484 551 G N -1.791 107.030 108.800 0.035 0.000 2.141 551 G HA2 -0.011 3.934 3.960 -0.025 0.000 0.242 551 G HA3 -0.011 3.934 3.960 -0.025 0.000 0.242 551 G C 0.887 175.794 174.900 0.012 0.000 0.982 551 G CA 1.112 46.235 45.100 0.038 0.000 0.662 551 G HN 1.367 nan 8.290 nan 0.000 0.527 552 A N -0.242 122.585 122.820 0.011 0.000 2.182 552 A HA 0.715 5.020 4.320 -0.025 0.000 0.222 552 A C 2.535 180.127 177.584 0.013 0.000 1.904 552 A CA 1.581 53.628 52.037 0.017 0.000 0.808 552 A CB -1.008 18.015 19.000 0.037 0.000 1.404 552 A HN 1.513 nan 8.150 nan 0.000 0.587 553 G N -0.002 108.814 108.800 0.026 0.000 2.739 553 G HA2 -0.256 3.690 3.960 -0.025 0.000 0.216 553 G HA3 -0.256 3.690 3.960 -0.025 0.000 0.216 553 G C 1.656 176.547 174.900 -0.015 0.000 1.298 553 G CA 1.286 46.405 45.100 0.032 0.000 0.804 553 G HN 0.501 nan 8.290 nan 0.000 0.623 554 R N -0.582 119.891 120.500 -0.046 0.000 2.081 554 R HA -0.018 4.308 4.340 -0.025 0.000 0.235 554 R C 2.981 179.244 176.300 -0.063 0.000 1.131 554 R CA 1.659 57.725 56.100 -0.056 0.000 0.960 554 R CB -0.742 29.511 30.300 -0.078 0.000 0.856 554 R HN 0.345 nan 8.270 nan 0.000 0.436 555 T N 0.080 114.584 114.554 -0.083 0.000 2.684 555 T HA -0.146 4.189 4.350 -0.025 0.000 0.267 555 T C 1.811 176.401 174.700 -0.183 0.000 1.036 555 T CA 1.969 64.002 62.100 -0.113 0.000 1.148 555 T CB -0.274 68.559 68.868 -0.057 0.000 0.863 555 T HN 0.322 nan 8.240 nan 0.000 0.436 556 T N 1.728 116.205 114.554 -0.128 0.000 2.821 556 T HA 0.076 4.411 4.350 -0.025 0.000 0.267 556 T C 2.367 176.942 174.700 -0.208 0.000 1.046 556 T CA 0.972 62.984 62.100 -0.148 0.000 1.139 556 T CB -0.454 68.371 68.868 -0.071 0.000 0.871 556 T HN 0.407 nan 8.240 nan 0.000 0.454 557 A N 0.245 122.947 122.820 -0.198 0.000 1.933 557 A HA -0.080 4.225 4.320 -0.025 0.000 0.218 557 A C 2.016 179.278 177.584 -0.536 0.000 1.175 557 A CA 1.334 53.203 52.037 -0.281 0.000 0.628 557 A CB -0.882 17.954 19.000 -0.274 0.000 0.814 557 A HN 0.546 nan 8.150 nan 0.000 0.444 558 Y N -0.910 119.006 120.300 -0.641 0.000 2.243 558 Y HA -0.063 4.473 4.550 -0.025 0.000 0.293 558 Y C 2.582 177.862 175.900 -1.033 0.000 1.124 558 Y CA 1.678 59.207 58.100 -0.951 0.000 1.159 558 Y CB -0.288 37.502 38.460 -1.116 0.000 1.008 558 Y HN 0.205 nan 8.280 nan 0.000 0.527 559 M N -0.920 118.198 119.600 -0.803 0.000 2.086 559 M HA -0.239 4.226 4.480 -0.025 0.000 0.261 559 M C 2.473 178.597 176.300 -0.294 0.000 1.067 559 M CA 1.816 56.766 55.300 -0.585 0.000 1.116 559 M CB -0.423 31.955 32.600 -0.369 0.000 1.348 559 M HN 0.301 nan 8.290 nan 0.000 0.407 560 A N -0.044 122.609 122.820 -0.278 0.000 1.933 560 A HA -0.169 4.136 4.320 -0.025 0.000 0.218 560 A C 2.116 179.604 177.584 -0.160 0.000 1.175 560 A CA 1.591 53.511 52.037 -0.196 0.000 0.628 560 A CB -0.620 18.266 19.000 -0.190 0.000 0.814 560 A HN 0.483 nan 8.150 nan 0.000 0.444 561 M N -2.495 116.952 119.600 -0.255 0.000 2.200 561 M HA -0.086 4.380 4.480 -0.025 0.000 0.265 561 M C 2.218 178.592 176.300 0.123 0.000 1.066 561 M CA 1.470 56.675 55.300 -0.157 0.000 1.127 561 M CB -0.341 31.831 32.600 -0.714 0.000 1.379 561 M HN 0.600 nan 8.290 nan 0.000 0.420 562 Y N 1.277 121.527 120.300 -0.083 0.000 2.220 562 Y HA -0.239 4.296 4.550 -0.025 0.000 0.291 562 Y C 2.114 178.053 175.900 0.065 0.000 1.129 562 Y CA 1.655 59.827 58.100 0.120 0.000 1.161 562 Y CB -0.476 38.080 38.460 0.160 0.000 0.997 562 Y HN 0.242 nan 8.280 nan 0.000 0.522 563 D N 0.063 120.431 120.400 -0.054 0.000 2.133 563 D HA -0.234 4.391 4.640 -0.025 0.000 0.195 563 D C 2.018 178.236 176.300 -0.138 0.000 0.997 563 D CA 1.924 55.835 54.000 -0.149 0.000 0.840 563 D CB -0.206 40.529 40.800 -0.110 0.000 0.947 563 D HN 0.460 nan 8.370 nan 0.000 0.452 564 M N -0.870 118.685 119.600 -0.075 0.000 2.229 564 M HA -0.072 4.393 4.480 -0.025 0.000 0.264 564 M C 2.471 178.775 176.300 0.006 0.000 1.063 564 M CA 0.893 56.151 55.300 -0.069 0.000 1.114 564 M CB -0.158 32.416 32.600 -0.044 0.000 1.387 564 M HN 0.030 nan 8.290 nan 0.000 0.420 565 M N -0.165 119.478 119.600 0.072 0.000 2.175 565 M HA -0.161 4.304 4.480 -0.025 0.000 0.264 565 M C 1.977 178.330 176.300 0.088 0.000 1.063 565 M CA 1.360 56.756 55.300 0.160 0.000 1.119 565 M CB -0.168 32.526 32.600 0.156 0.000 1.377 565 M HN 0.052 nan 8.290 nan 0.000 0.415 566 K N 0.035 120.373 120.400 -0.103 0.000 2.243 566 K HA 0.062 4.367 4.320 -0.025 0.000 0.201 566 K C 0.089 176.646 176.600 -0.072 0.000 1.051 566 K CA 0.737 56.949 56.287 -0.125 0.000 0.970 566 K CB -0.082 32.231 32.500 -0.312 0.000 0.755 566 K HN 0.324 nan 8.250 nan 0.000 0.465 567 N N 1.318 119.967 118.700 -0.084 0.000 2.886 567 N HA 0.168 4.893 4.740 -0.025 0.000 0.285 567 N C -2.423 173.042 175.510 -0.074 0.000 1.706 567 N CA -1.384 51.623 53.050 -0.072 0.000 0.904 567 N CB 1.316 39.751 38.487 -0.086 0.000 1.224 567 N HN -0.115 nan 8.380 nan 0.000 0.488 568 P HA -0.060 nan 4.420 nan 0.000 0.229 568 P C 0.627 177.868 177.300 -0.100 0.000 1.150 568 P CA 0.956 63.953 63.100 -0.171 0.000 0.765 568 P CB 0.486 31.855 31.700 -0.551 0.000 0.783 569 D N -0.812 119.551 120.400 -0.062 0.000 2.137 569 D HA -0.042 4.583 4.640 -0.025 0.000 0.202 569 D C 0.939 177.240 176.300 0.002 0.000 0.970 569 D CA 0.656 54.639 54.000 -0.028 0.000 0.837 569 D CB -0.207 40.580 40.800 -0.022 0.000 0.981 569 D HN 0.092 nan 8.370 nan 0.000 0.475 570 V N 1.110 121.014 119.914 -0.016 0.000 2.686 570 V HA 0.148 4.253 4.120 -0.025 0.000 0.295 570 V C 0.206 176.299 176.094 -0.002 0.000 1.055 570 V CA -0.329 61.962 62.300 -0.015 0.000 1.050 570 V CB 1.555 33.351 31.823 -0.045 0.000 0.984 570 V HN -0.066 nan 8.190 nan 0.000 0.482 571 S N 4.825 120.551 115.700 0.044 0.000 2.614 571 S HA 0.226 4.681 4.470 -0.025 0.000 0.265 571 S C 0.807 175.346 174.600 -0.102 0.000 1.303 571 S CA -0.115 58.164 58.200 0.130 0.000 1.000 571 S CB 1.277 64.570 63.200 0.156 0.000 0.935 571 S HN 0.889 nan 8.310 nan 0.000 0.551 572 L N 2.983 124.139 121.223 -0.112 0.000 1.990 572 L HA -0.085 4.240 4.340 -0.025 0.000 0.213 572 L C 2.315 179.142 176.870 -0.072 0.000 1.072 572 L CA 2.492 57.174 54.840 -0.264 0.000 0.755 572 L CB -1.423 40.678 42.059 0.069 0.000 0.889 572 L HN 0.851 nan 8.230 nan 0.000 0.432 573 G N -1.396 107.436 108.800 0.054 0.000 2.442 573 G HA2 -0.312 3.633 3.960 -0.025 0.000 0.219 573 G HA3 -0.312 3.633 3.960 -0.025 0.000 0.219 573 G C 1.097 176.042 174.900 0.075 0.000 1.141 573 G CA 1.082 46.246 45.100 0.107 0.000 0.763 573 G HN 0.523 nan 8.290 nan 0.000 0.554 574 D N 0.701 121.112 120.400 0.018 0.000 2.077 574 D HA -0.077 4.548 4.640 -0.025 0.000 0.196 574 D C 2.456 178.748 176.300 -0.014 0.000 0.986 574 D CA 0.560 54.562 54.000 0.004 0.000 0.829 574 D CB -0.339 40.457 40.800 -0.006 0.000 0.983 574 D HN 0.369 nan 8.370 nan 0.000 0.453 575 I N 0.111 120.637 120.570 -0.072 0.000 2.118 575 I HA -0.267 3.888 4.170 -0.025 0.000 0.241 575 I C 2.028 178.089 176.117 -0.093 0.000 1.070 575 I CA 0.815 62.050 61.300 -0.107 0.000 1.327 575 I CB -0.172 37.709 38.000 -0.198 0.000 1.034 575 I HN 0.001 nan 8.210 nan 0.000 0.405 576 L N 0.082 121.239 121.223 -0.109 0.000 2.046 576 L HA -0.175 4.150 4.340 -0.025 0.000 0.208 576 L C 2.653 179.546 176.870 0.038 0.000 1.077 576 L CA 1.727 56.453 54.840 -0.189 0.000 0.747 576 L CB -0.900 40.894 42.059 -0.441 0.000 0.896 576 L HN 0.121 nan 8.230 nan 0.000 0.432 577 S N -1.085 114.770 115.700 0.259 0.000 2.355 577 S HA -0.179 4.276 4.470 -0.025 0.000 0.222 577 S C 2.048 176.752 174.600 0.173 0.000 1.031 577 S CA 1.093 59.567 58.200 0.457 0.000 0.993 577 S CB -0.241 63.099 63.200 0.234 0.000 0.859 577 S HN 0.340 nan 8.310 nan 0.000 0.453 578 R N 1.279 121.779 120.500 0.000 0.000 2.097 578 R HA -0.157 4.168 4.340 -0.025 0.000 0.236 578 R C 2.245 178.456 176.300 -0.148 0.000 1.135 578 R CA 1.626 57.644 56.100 -0.137 0.000 0.934 578 R CB -0.265 30.019 30.300 -0.027 0.000 0.846 578 R HN 0.238 nan 8.270 nan 0.000 0.431 579 Q N -0.759 119.007 119.800 -0.057 0.000 2.226 579 Q HA -0.208 4.117 4.340 -0.025 0.000 0.204 579 Q C 1.738 177.724 176.000 -0.023 0.000 0.975 579 Q CA 1.554 57.322 55.803 -0.058 0.000 0.866 579 Q CB -0.334 28.358 28.738 -0.078 0.000 0.915 579 Q HN 0.579 nan 8.270 nan 0.000 0.440 580 Y N 0.528 120.800 120.300 -0.046 0.000 2.243 580 Y HA -0.088 4.447 4.550 -0.025 0.000 0.293 580 Y C 1.981 177.851 175.900 -0.050 0.000 1.124 580 Y CA 0.893 58.993 58.100 0.001 0.000 1.159 580 Y CB -0.126 38.425 38.460 0.151 0.000 1.008 580 Y HN -0.023 nan 8.280 nan 0.000 0.527 581 L N 0.046 121.149 121.223 -0.201 0.000 2.083 581 L HA -0.243 4.082 4.340 -0.025 0.000 0.209 581 L C 2.257 178.896 176.870 -0.387 0.000 1.083 581 L CA 1.169 55.740 54.840 -0.448 0.000 0.752 581 L CB -0.630 40.835 42.059 -0.991 0.000 0.899 581 L HN 0.300 nan 8.230 nan 0.000 0.433 582 L N -0.461 120.581 121.223 -0.302 0.000 2.549 582 L HA -0.076 4.249 4.340 -0.025 0.000 0.229 582 L C 1.493 178.318 176.870 -0.075 0.000 1.158 582 L CA 0.954 55.752 54.840 -0.071 0.000 0.842 582 L CB -0.358 41.692 42.059 -0.016 0.000 0.952 582 L HN 0.587 nan 8.230 nan 0.000 0.452 583 G N -1.724 106.969 108.800 -0.179 0.000 2.318 583 G HA2 -0.145 3.800 3.960 -0.025 0.000 0.172 583 G HA3 -0.145 3.800 3.960 -0.025 0.000 0.172 583 G C 0.476 175.291 174.900 -0.142 0.000 1.002 583 G CA -0.345 44.666 45.100 -0.148 0.000 0.697 583 G HN 0.444 nan 8.290 nan 0.000 0.483 584 G N 0.110 108.828 108.800 -0.137 0.000 2.531 584 G HA2 0.582 4.527 3.960 -0.025 0.000 0.253 584 G HA3 0.582 4.527 3.960 -0.025 0.000 0.253 584 G C 0.202 175.106 174.900 0.006 0.000 1.439 584 G CA 0.042 45.106 45.100 -0.060 0.000 1.056 584 G HN 0.937 nan 8.290 nan 0.000 0.555 585 N N -2.729 116.040 118.700 0.115 0.000 2.592 585 N HA 0.361 5.086 4.740 -0.025 0.000 0.292 585 N C -1.473 174.226 175.510 0.316 0.000 1.260 585 N CA -0.832 52.377 53.050 0.265 0.000 0.910 585 N CB 1.655 40.210 38.487 0.113 0.000 1.257 585 N HN 0.391 nan 8.380 nan 0.000 0.569 586 Y N 0.798 121.132 120.300 0.057 0.000 2.350 586 Y HA 0.199 4.734 4.550 -0.025 0.000 0.340 586 Y C 1.062 176.992 175.900 0.050 0.000 1.006 586 Y CA -0.488 57.586 58.100 -0.042 0.000 1.166 586 Y CB 1.008 39.279 38.460 -0.315 0.000 1.168 586 Y HN 0.391 nan 8.280 nan 0.000 0.502 587 V N 4.793 124.532 119.914 -0.292 0.000 2.490 587 V HA -0.267 3.838 4.120 -0.025 0.000 0.250 587 V C 1.747 177.835 176.094 -0.011 0.000 1.061 587 V CA 2.115 64.351 62.300 -0.107 0.000 1.064 587 V CB -0.803 30.929 31.823 -0.151 0.000 0.670 587 V HN 0.902 nan 8.190 nan 0.000 0.461 588 A N -1.503 121.267 122.820 -0.083 0.000 2.370 588 A HA 0.208 4.513 4.320 -0.025 0.000 0.238 588 A C 0.582 178.335 177.584 0.283 0.000 1.289 588 A CA -0.419 51.696 52.037 0.130 0.000 0.885 588 A CB -0.636 18.460 19.000 0.161 0.000 0.961 588 A HN 0.520 nan 8.150 nan 0.000 0.499 589 Y N 1.476 121.894 120.300 0.197 0.000 2.597 589 Y HA 0.307 4.842 4.550 -0.025 0.000 0.336 589 Y C 0.178 176.051 175.900 -0.046 0.000 1.216 589 Y CA 0.334 58.453 58.100 0.032 0.000 1.463 589 Y CB 0.410 38.813 38.460 -0.096 0.000 1.303 589 Y HN 0.439 nan 8.280 nan 0.000 0.576 590 E N 5.420 124.985 120.200 -1.058 0.000 2.367 590 E HA 0.389 4.724 4.350 -0.025 0.000 0.273 590 E C -1.215 174.709 176.600 -1.126 0.000 0.903 590 E CA -1.037 54.885 56.400 -0.797 0.000 0.764 590 E CB 2.277 31.810 29.700 -0.279 0.000 1.252 590 E HN 0.596 nan 8.360 nan 0.000 0.446 591 I N 2.132 122.339 120.570 -0.604 0.000 2.416 591 I HA 0.094 4.249 4.170 -0.025 0.000 0.288 591 I C 1.151 177.136 176.117 -0.220 0.000 1.051 591 I CA 0.031 61.112 61.300 -0.364 0.000 1.375 591 I CB 1.247 39.177 38.000 -0.116 0.000 1.407 591 I HN 0.716 nan 8.210 nan 0.000 0.516 592 A N 7.318 130.039 122.820 -0.166 0.000 1.821 592 A HA -0.031 4.274 4.320 -0.025 0.000 0.215 592 A C 1.093 178.638 177.584 -0.064 0.000 1.214 592 A CA 1.141 53.117 52.037 -0.103 0.000 0.608 592 A CB -0.098 18.860 19.000 -0.070 0.000 0.862 592 A HN 0.696 nan 8.150 nan 0.000 0.448 593 K N 1.296 121.672 120.400 -0.041 0.000 2.385 593 K HA 0.263 4.568 4.320 -0.025 0.000 0.229 593 K C -2.762 173.829 176.600 -0.016 0.000 1.089 593 K CA -1.824 54.449 56.287 -0.024 0.000 1.060 593 K CB 0.753 33.245 32.500 -0.013 0.000 1.698 593 K HN 0.368 nan 8.250 nan 0.000 0.469 594 P HA 0.006 nan 4.420 nan 0.000 0.266 594 P C -0.614 176.690 177.300 0.006 0.000 1.215 594 P CA -0.153 62.944 63.100 -0.005 0.000 0.763 594 P CB 0.728 32.422 31.700 -0.011 0.000 0.806 595 K N 5.411 125.820 120.400 0.015 0.000 2.138 595 K HA 0.205 4.510 4.320 -0.025 0.000 0.251 595 K C -1.377 175.241 176.600 0.031 0.000 1.015 595 K CA -1.748 54.552 56.287 0.022 0.000 0.917 595 K CB -0.742 31.772 32.500 0.024 0.000 1.021 595 K HN 0.205 nan 8.250 nan 0.000 0.485 596 P HA -0.133 nan 4.420 nan 0.000 0.222 596 P C 0.063 177.399 177.300 0.060 0.000 1.147 596 P CA 1.073 64.196 63.100 0.039 0.000 0.790 596 P CB 0.179 31.895 31.700 0.028 0.000 0.780 597 D N -1.164 119.274 120.400 0.063 0.000 2.340 597 D HA -0.083 4.542 4.640 -0.025 0.000 0.220 597 D C 0.362 176.735 176.300 0.122 0.000 1.039 597 D CA 0.309 54.364 54.000 0.093 0.000 0.866 597 D CB -0.483 40.360 40.800 0.072 0.000 0.913 597 D HN 0.231 nan 8.370 nan 0.000 0.523 598 Q N 1.350 121.194 119.800 0.074 0.000 2.835 598 Q HA 0.107 4.432 4.340 -0.025 0.000 0.235 598 Q C 0.748 176.750 176.000 0.003 0.000 1.313 598 Q CA -0.681 55.124 55.803 0.003 0.000 1.053 598 Q CB 0.036 28.776 28.738 0.004 0.000 1.443 598 Q HN 0.470 nan 8.270 nan 0.000 0.576 599 W N 2.067 123.396 121.300 0.048 0.000 2.421 599 W HA -0.114 4.531 4.660 -0.025 0.000 0.270 599 W C 0.286 176.898 176.519 0.154 0.000 1.233 599 W CA 0.364 57.754 57.345 0.075 0.000 1.226 599 W CB -0.155 29.325 29.460 0.032 0.000 1.121 599 W HN 0.290 nan 8.180 nan 0.000 0.579 600 K N 0.907 120.826 120.400 -0.803 0.000 2.439 600 K HA 0.022 4.327 4.320 -0.025 0.000 0.197 600 K C 2.499 179.019 176.600 -0.133 0.000 1.041 600 K CA 0.896 56.733 56.287 -0.749 0.000 0.970 600 K CB -0.218 31.666 32.500 -1.026 0.000 0.773 600 K HN 0.121 nan 8.250 nan 0.000 0.479 601 A N 2.139 124.976 122.820 0.030 0.000 1.892 601 A HA -0.249 4.056 4.320 -0.025 0.000 0.218 601 A C 1.583 179.227 177.584 0.099 0.000 1.188 601 A CA 2.067 54.185 52.037 0.136 0.000 0.631 601 A CB -0.409 18.622 19.000 0.051 0.000 0.822 601 A HN 0.189 nan 8.150 nan 0.000 0.447 602 D N -1.815 118.578 120.400 -0.012 0.000 2.219 602 D HA -0.087 4.538 4.640 -0.025 0.000 0.205 602 D C 1.583 177.783 176.300 -0.167 0.000 0.970 602 D CA 1.092 55.020 54.000 -0.121 0.000 0.851 602 D CB -0.285 40.355 40.800 -0.266 0.000 0.943 602 D HN 0.642 nan 8.370 nan 0.000 0.488 603 Y N -0.569 119.783 120.300 0.086 0.000 2.286 603 Y HA -0.116 4.419 4.550 -0.025 0.000 0.293 603 Y C 2.048 177.987 175.900 0.065 0.000 1.124 603 Y CA 0.570 58.714 58.100 0.073 0.000 1.178 603 Y CB -0.549 37.938 38.460 0.046 0.000 1.010 603 Y HN -0.005 nan 8.280 nan 0.000 0.536 604 Y N -0.950 119.468 120.300 0.197 0.000 2.145 604 Y HA -0.272 4.263 4.550 -0.025 0.000 0.286 604 Y C 2.721 178.677 175.900 0.095 0.000 1.145 604 Y CA 1.742 59.930 58.100 0.148 0.000 1.148 604 Y CB -1.118 37.402 38.460 0.100 0.000 0.981 604 Y HN 0.234 nan 8.280 nan 0.000 0.507 605 H N 0.070 119.223 119.070 0.138 0.000 2.353 605 H HA -0.220 4.321 4.556 -0.025 0.000 0.298 605 H C 2.304 177.651 175.328 0.031 0.000 1.103 605 H CA 2.388 58.456 56.048 0.032 0.000 1.293 605 H CB -0.238 29.498 29.762 -0.043 0.000 1.372 605 H HN 0.426 nan 8.280 nan 0.000 0.501 606 Q N 0.221 120.004 119.800 -0.028 0.000 2.084 606 Q HA -0.163 4.162 4.340 -0.025 0.000 0.202 606 Q C 2.083 178.027 176.000 -0.094 0.000 0.978 606 Q CA 1.717 57.474 55.803 -0.077 0.000 0.844 606 Q CB 0.060 28.832 28.738 0.056 0.000 0.898 606 Q HN 0.496 nan 8.270 nan 0.000 0.426 607 K N -0.052 120.375 120.400 0.046 0.000 2.002 607 K HA -0.130 4.175 4.320 -0.025 0.000 0.209 607 K C 2.093 178.615 176.600 -0.130 0.000 1.048 607 K CA 1.185 57.489 56.287 0.028 0.000 0.930 607 K CB -0.269 32.378 32.500 0.246 0.000 0.714 607 K HN 0.233 nan 8.250 nan 0.000 0.438 608 A N 0.864 123.662 122.820 -0.037 0.000 2.076 608 A HA -0.235 4.071 4.320 -0.025 0.000 0.220 608 A C 1.869 179.385 177.584 -0.112 0.000 1.160 608 A CA 1.865 53.872 52.037 -0.049 0.000 0.653 608 A CB -0.615 18.388 19.000 0.004 0.000 0.801 608 A HN 0.392 nan 8.150 nan 0.000 0.455 609 H N -1.796 117.090 119.070 -0.305 0.000 2.418 609 H HA 0.163 4.704 4.556 -0.025 0.000 0.300 609 H C 1.893 177.049 175.328 -0.287 0.000 1.041 609 H CA 1.320 57.195 56.048 -0.288 0.000 1.364 609 H CB 0.010 29.549 29.762 -0.371 0.000 1.439 609 H HN 0.268 nan 8.280 nan 0.000 0.540 610 M N -0.314 118.995 119.600 -0.486 0.000 2.349 610 M HA -0.018 4.447 4.480 -0.025 0.000 0.266 610 M C 2.111 177.968 176.300 -0.739 0.000 1.076 610 M CA 0.611 55.468 55.300 -0.738 0.000 1.126 610 M CB -0.614 31.023 32.600 -1.606 0.000 1.392 610 M HN 0.349 nan 8.290 nan 0.000 0.440 611 I N 1.327 121.478 120.570 -0.699 0.000 2.226 611 I HA -0.239 3.916 4.170 -0.025 0.000 0.245 611 I C 2.094 178.192 176.117 -0.032 0.000 1.100 611 I CA 1.788 62.905 61.300 -0.305 0.000 1.374 611 I CB -0.237 37.663 38.000 -0.167 0.000 1.057 611 I HN 0.328 nan 8.210 nan 0.000 0.413 612 E N 0.100 120.263 120.200 -0.063 0.000 2.072 612 E HA -0.235 4.101 4.350 -0.025 0.000 0.191 612 E C 2.155 178.827 176.600 0.120 0.000 0.985 612 E CA 1.120 57.553 56.400 0.056 0.000 0.801 612 E CB -0.182 29.502 29.700 -0.027 0.000 0.750 612 E HN 0.497 nan 8.360 nan 0.000 0.452 613 K N 0.164 120.610 120.400 0.076 0.000 2.147 613 K HA -0.139 4.166 4.320 -0.025 0.000 0.205 613 K C 1.938 178.837 176.600 0.497 0.000 1.049 613 K CA 0.839 57.314 56.287 0.313 0.000 0.936 613 K CB -0.166 32.535 32.500 0.336 0.000 0.722 613 K HN 0.061 nan 8.250 nan 0.000 0.446 614 F N 0.943 121.042 119.950 0.248 0.000 2.146 614 F HA -0.230 4.282 4.527 -0.025 0.000 0.298 614 F C 2.076 177.989 175.800 0.189 0.000 1.096 614 F CA 1.164 59.232 58.000 0.112 0.000 1.275 614 F CB -0.511 38.409 39.000 -0.133 0.000 1.008 614 F HN 0.059 nan 8.300 nan 0.000 0.480 615 Y N 0.758 121.068 120.300 0.016 0.000 2.053 615 Y HA -0.436 4.100 4.550 -0.024 0.000 0.277 615 Y C 2.785 178.592 175.900 -0.156 0.000 1.159 615 Y CA 1.665 59.717 58.100 -0.079 0.000 1.125 615 Y CB -0.549 37.906 38.460 -0.010 0.000 0.969 615 Y HN 0.235 nan 8.280 nan 0.000 0.492 616 Q N -0.596 119.184 119.800 -0.033 0.000 2.297 616 Q HA -0.302 4.023 4.340 -0.025 0.000 0.208 616 Q C 1.925 177.735 176.000 -0.316 0.000 0.981 616 Q CA 1.796 57.525 55.803 -0.123 0.000 0.876 616 Q CB -0.504 28.318 28.738 0.141 0.000 0.921 616 Q HN 0.738 nan 8.270 nan 0.000 0.446 617 Y N -0.238 119.625 120.300 -0.729 0.000 2.220 617 Y HA -0.130 4.405 4.550 -0.025 0.000 0.291 617 Y C 1.752 177.298 175.900 -0.590 0.000 1.129 617 Y CA 1.357 58.749 58.100 -1.181 0.000 1.161 617 Y CB -0.253 37.624 38.460 -0.973 0.000 0.997 617 Y HN -0.030 nan 8.280 nan 0.000 0.522 618 V N 1.077 120.648 119.914 -0.572 0.000 2.237 618 V HA -0.315 3.790 4.120 -0.025 0.000 0.245 618 V C 2.434 178.327 176.094 -0.335 0.000 1.046 618 V CA 2.179 64.252 62.300 -0.378 0.000 1.007 618 V CB -0.953 30.794 31.823 -0.127 0.000 0.638 618 V HN 0.374 nan 8.190 nan 0.000 0.445 619 Q N 0.435 120.071 119.800 -0.273 0.000 2.173 619 Q HA -0.273 4.052 4.340 -0.025 0.000 0.208 619 Q C 1.947 177.852 176.000 -0.158 0.000 0.989 619 Q CA 1.986 57.632 55.803 -0.262 0.000 0.872 619 Q CB -0.459 28.111 28.738 -0.281 0.000 0.909 619 Q HN 0.759 nan 8.270 nan 0.000 0.420 620 E N -0.576 119.497 120.200 -0.212 0.000 2.479 620 E HA 0.066 4.401 4.350 -0.025 0.000 0.193 620 E C 0.874 177.348 176.600 -0.209 0.000 1.049 620 E CA -0.119 56.202 56.400 -0.131 0.000 0.870 620 E CB 0.321 30.015 29.700 -0.010 0.000 0.944 620 E HN 0.247 nan 8.360 nan 0.000 0.492 621 N N 0.026 118.493 118.700 -0.389 0.000 2.082 621 N HA -0.046 4.679 4.740 -0.025 0.000 0.228 621 N C 1.162 176.154 175.510 -0.863 0.000 1.341 621 N CA 0.132 52.868 53.050 -0.523 0.000 0.873 621 N CB 0.509 38.625 38.487 -0.619 0.000 1.137 621 N HN 0.301 nan 8.380 nan 0.000 0.505 622 H N 0.042 118.564 119.070 -0.913 0.000 2.521 622 H HA 0.185 4.726 4.556 -0.025 0.000 0.286 622 H C 1.453 176.414 175.328 -0.612 0.000 1.034 622 H CA 1.039 56.466 56.048 -1.035 0.000 1.278 622 H CB -0.037 29.431 29.762 -0.490 0.000 1.386 622 H HN 0.065 nan 8.280 nan 0.000 0.567 623 A N 2.803 125.011 122.820 -1.021 0.000 1.824 623 A HA -0.212 4.093 4.320 -0.025 0.000 0.215 623 A C 2.005 179.318 177.584 -0.451 0.000 1.209 623 A CA 1.632 53.212 52.037 -0.761 0.000 0.614 623 A CB -0.787 17.924 19.000 -0.481 0.000 0.852 623 A HN 0.644 nan 8.150 nan 0.000 0.447 624 D N -0.802 119.395 120.400 -0.338 0.000 2.390 624 D HA 0.145 4.770 4.640 -0.025 0.000 0.235 624 D C 1.031 177.217 176.300 -0.190 0.000 1.040 624 D CA 1.033 54.908 54.000 -0.209 0.000 0.923 624 D CB -0.823 39.896 40.800 -0.135 0.000 0.886 624 D HN 1.079 nan 8.370 nan 0.000 0.532 625 G N 0.736 109.346 108.800 -0.316 0.000 2.182 625 G HA2 -0.292 3.653 3.960 -0.025 0.000 0.248 625 G HA3 -0.292 3.653 3.960 -0.025 0.000 0.248 625 G C 0.265 175.179 174.900 0.023 0.000 1.042 625 G CA -0.328 44.672 45.100 -0.167 0.000 0.775 625 G HN 0.283 nan 8.290 nan 0.000 0.501 626 F N -2.380 117.540 119.950 -0.051 0.000 2.905 626 F HA -0.246 4.266 4.527 -0.025 0.000 0.311 626 F C 1.774 177.613 175.800 0.067 0.000 1.005 626 F CA 1.221 59.221 58.000 -0.000 0.000 1.029 626 F CB -1.621 37.423 39.000 0.072 0.000 1.151 626 F HN 0.517 nan 8.300 nan 0.000 0.805 627 K N 1.431 121.905 120.400 0.123 0.000 2.002 627 K HA -0.096 4.210 4.320 -0.025 0.000 0.209 627 K C 0.896 177.605 176.600 0.181 0.000 1.048 627 K CA 2.099 58.459 56.287 0.122 0.000 0.930 627 K CB -0.379 32.157 32.500 0.061 0.000 0.714 627 K HN 0.462 nan 8.250 nan 0.000 0.438 628 T N 0.504 115.188 114.554 0.216 0.000 2.780 628 T HA 0.367 4.702 4.350 -0.025 0.000 0.294 628 T C 0.181 175.129 174.700 0.415 0.000 0.949 628 T CA -0.381 61.885 62.100 0.276 0.000 1.074 628 T CB 0.918 69.957 68.868 0.284 0.000 0.910 628 T HN 0.361 nan 8.240 nan 0.000 0.501 629 S N 4.219 120.128 115.700 0.347 0.000 2.584 629 S HA 0.042 4.497 4.470 -0.025 0.000 0.270 629 S C 1.110 175.939 174.600 0.382 0.000 1.346 629 S CA -0.982 57.440 58.200 0.371 0.000 1.018 629 S CB 0.236 63.589 63.200 0.255 0.000 0.899 629 S HN 0.976 nan 8.310 nan 0.000 0.542 630 W N 2.026 123.327 121.300 0.000 0.000 2.325 630 W HA -0.215 4.431 4.660 -0.023 0.000 0.299 630 W C 1.675 178.219 176.519 0.043 0.000 1.215 630 W CA 1.675 58.813 57.345 -0.346 0.000 1.244 630 W CB -0.830 28.445 29.460 -0.309 0.000 1.140 630 W HN 0.727 nan 8.180 nan 0.000 0.523 631 S N 0.924 116.645 115.700 0.035 0.000 2.348 631 S HA -0.275 4.180 4.470 -0.025 0.000 0.221 631 S C 1.672 176.250 174.600 -0.036 0.000 1.033 631 S CA 1.953 60.105 58.200 -0.081 0.000 1.010 631 S CB -0.571 62.658 63.200 0.049 0.000 0.891 631 S HN 0.413 nan 8.310 nan 0.000 0.442 632 Q N -0.539 119.314 119.800 0.088 0.000 2.030 632 Q HA -0.213 4.112 4.340 -0.025 0.000 0.204 632 Q C 1.949 178.029 176.000 0.134 0.000 0.986 632 Q CA 1.904 57.775 55.803 0.113 0.000 0.843 632 Q CB -0.302 28.538 28.738 0.171 0.000 0.904 632 Q HN 0.679 nan 8.270 nan 0.000 0.420 633 W N 1.167 122.484 121.300 0.028 0.000 2.329 633 W HA -0.273 4.374 4.660 -0.023 0.000 0.324 633 W C 1.838 178.300 176.519 -0.096 0.000 1.222 633 W CA 1.319 58.692 57.345 0.047 0.000 1.270 633 W CB -0.680 28.916 29.460 0.227 0.000 1.167 633 W HN 0.130 nan 8.180 nan 0.000 0.467 634 L N 1.453 122.617 121.223 -0.097 0.000 2.085 634 L HA -0.189 4.136 4.340 -0.025 0.000 0.218 634 L C 1.652 178.319 176.870 -0.337 0.000 1.080 634 L CA 2.221 56.825 54.840 -0.393 0.000 0.776 634 L CB -1.677 40.055 42.059 -0.546 0.000 0.891 634 L HN 0.096 nan 8.230 nan 0.000 0.437 635 A N -0.967 121.727 122.820 -0.211 0.000 2.666 635 A HA 0.616 4.921 4.320 -0.025 0.000 0.301 635 A C 0.284 177.760 177.584 -0.179 0.000 1.470 635 A CA 0.544 52.491 52.037 -0.151 0.000 1.159 635 A CB -0.957 18.000 19.000 -0.072 0.000 1.116 635 A HN 0.484 nan 8.150 nan 0.000 0.548 636 A N 0.000 122.679 122.820 -0.235 0.000 2.254 636 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 636 A CA 0.000 51.896 52.037 -0.235 0.000 0.836 636 A CB 0.000 18.779 19.000 -0.369 0.000 0.831 636 A HN 0.000 nan 8.150 nan 0.000 0.486