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 3agb_1_A DATA FIRST_RESID 49 DATA SEQUENCE RRKFMEFPYV SPTRKQLMVD LMSTVENRLQ SQLLPCNLPP DVRNFNNPNG DATA SEQUENCE SAEASLHIRS GDKSSPIDFV IGSWIHCKIP TGVSLNITSI SGFLNSSTKA DATA SEQUENCE PNFVVELIQS SSKSLVLILD LPHRKDLVLN PDYLKEYYQD TALDSHRQSL DATA SEQUENCE LKLPEVNPYV SPSLFVRSAV SPTASMLKID AEEEDKLEEI LRDHVSPAAK DATA SEQUENCE EVLEVWLERC VKEEEEKIVV GEEERMELER RDKSFRRKSI EDDLDLQFPR DATA SEQUENCE MFGEEVSSRV VHAIKEAFGV L 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 49 R HA 0.000 nan 4.340 nan 0.000 0.208 49 R C 0.000 176.357 176.300 0.095 0.000 0.893 49 R CA 0.000 56.147 56.100 0.079 0.000 0.921 49 R CB 0.000 30.338 30.300 0.063 0.000 0.687 50 R N 1.809 122.407 120.500 0.163 0.000 2.340 50 R HA 0.374 4.516 4.340 -0.329 0.000 0.300 50 R C 0.323 176.812 176.300 0.314 0.000 1.069 50 R CA -0.393 55.833 56.100 0.209 0.000 0.984 50 R CB 1.314 31.748 30.300 0.223 0.000 1.003 50 R HN 0.682 nan 8.270 nan 0.000 0.459 51 K N 2.597 123.118 120.400 0.201 0.000 2.090 51 K HA 0.078 4.201 4.320 -0.329 0.000 0.250 51 K C 0.563 177.317 176.600 0.255 0.000 1.004 51 K CA -0.461 55.929 56.287 0.171 0.000 0.919 51 K CB 0.477 33.023 32.500 0.077 0.000 1.045 51 K HN 0.358 nan 8.250 nan 0.000 0.471 52 F N 2.592 122.545 119.950 0.005 0.000 2.043 52 F HA -0.244 4.084 4.527 -0.333 0.000 0.297 52 F C 1.758 177.320 175.800 -0.397 0.000 1.121 52 F CA 1.849 59.786 58.000 -0.105 0.000 1.199 52 F CB -0.065 38.811 39.000 -0.207 0.000 0.968 52 F HN 0.493 nan 8.300 nan 0.000 0.478 53 M N 0.302 119.600 119.600 -0.503 0.000 2.630 53 M HA -0.096 4.187 4.480 -0.329 0.000 0.254 53 M C 1.713 177.821 176.300 -0.320 0.000 1.092 53 M CA 0.972 55.952 55.300 -0.535 0.000 1.087 53 M CB -1.251 31.275 32.600 -0.124 0.000 1.453 53 M HN 0.362 nan 8.290 nan 0.000 0.509 54 E N -0.097 119.934 120.200 -0.281 0.000 2.208 54 E HA -0.093 4.059 4.350 -0.329 0.000 0.193 54 E C -0.221 176.248 176.600 -0.218 0.000 0.988 54 E CA -0.023 56.271 56.400 -0.177 0.000 0.828 54 E CB -0.071 29.553 29.700 -0.127 0.000 0.763 54 E HN 0.332 nan 8.360 nan 0.000 0.478 55 F N 0.761 120.476 119.950 -0.392 0.000 2.642 55 F HA -0.195 4.137 4.527 -0.324 0.000 0.200 55 F C -1.861 173.549 175.800 -0.649 0.000 1.041 55 F CA -0.069 57.535 58.000 -0.660 0.000 0.851 55 F CB -1.410 37.369 39.000 -0.369 0.000 0.727 55 F HN 0.119 nan 8.300 nan 0.000 0.848 56 P HA 0.086 nan 4.420 nan 0.000 0.273 56 P C 0.392 177.435 177.300 -0.427 0.000 1.250 56 P CA 0.209 62.932 63.100 -0.628 0.000 0.793 56 P CB 0.713 31.907 31.700 -0.843 0.000 1.011 57 Y N -4.026 116.071 120.300 -0.339 0.000 4.167 57 Y HA -0.297 4.054 4.550 -0.330 0.000 0.343 57 Y C 1.186 176.990 175.900 -0.159 0.000 1.160 57 Y CA 1.368 59.294 58.100 -0.290 0.000 1.963 57 Y CB -2.417 35.779 38.460 -0.439 0.000 0.922 57 Y HN 0.332 nan 8.280 nan 0.000 0.443 58 V N -0.522 119.383 119.914 -0.015 0.000 3.234 58 V HA 0.790 4.712 4.120 -0.329 0.000 0.317 58 V C 0.836 176.905 176.094 -0.041 0.000 1.081 58 V CA -0.677 61.617 62.300 -0.011 0.000 1.037 58 V CB 1.573 33.384 31.823 -0.020 0.000 1.148 58 V HN 0.532 nan 8.190 nan 0.000 0.453 59 S N 0.594 116.273 115.700 -0.035 0.000 2.585 59 S HA 0.333 4.605 4.470 -0.329 0.000 0.273 59 S C -1.551 173.015 174.600 -0.056 0.000 1.339 59 S CA -0.371 57.805 58.200 -0.040 0.000 1.028 59 S CB 0.592 63.774 63.200 -0.029 0.000 0.906 59 S HN 0.724 nan 8.310 nan 0.000 0.528 60 P HA -0.107 nan 4.420 nan 0.000 0.216 60 P C 1.453 178.719 177.300 -0.057 0.000 1.154 60 P CA 1.645 64.713 63.100 -0.054 0.000 0.865 60 P CB -0.334 31.341 31.700 -0.042 0.000 0.789 61 T N -1.079 113.446 114.554 -0.049 0.000 2.821 61 T HA -0.145 4.008 4.350 -0.329 0.000 0.267 61 T C 1.888 176.545 174.700 -0.071 0.000 1.046 61 T CA 1.215 63.286 62.100 -0.049 0.000 1.139 61 T CB -0.415 68.434 68.868 -0.032 0.000 0.871 61 T HN 0.142 nan 8.240 nan 0.000 0.454 62 R N 1.194 121.647 120.500 -0.080 0.000 2.075 62 R HA -0.020 4.123 4.340 -0.329 0.000 0.232 62 R C 2.458 178.641 176.300 -0.196 0.000 1.126 62 R CA 1.432 57.464 56.100 -0.112 0.000 0.963 62 R CB -0.120 30.129 30.300 -0.086 0.000 0.858 62 R HN 0.290 nan 8.270 nan 0.000 0.435 63 K N 0.093 120.386 120.400 -0.179 0.000 2.032 63 K HA -0.263 3.860 4.320 -0.329 0.000 0.209 63 K C 2.161 178.632 176.600 -0.215 0.000 1.048 63 K CA 1.915 58.062 56.287 -0.232 0.000 0.927 63 K CB -0.079 32.365 32.500 -0.093 0.000 0.712 63 K HN 0.060 nan 8.250 nan 0.000 0.441 64 Q N 0.881 120.607 119.800 -0.124 0.000 2.096 64 Q HA -0.165 3.978 4.340 -0.329 0.000 0.204 64 Q C 1.970 177.911 176.000 -0.097 0.000 0.982 64 Q CA 1.553 57.306 55.803 -0.084 0.000 0.850 64 Q CB -0.435 28.270 28.738 -0.054 0.000 0.901 64 Q HN 0.385 nan 8.270 nan 0.000 0.422 65 L N -0.673 120.480 121.223 -0.115 0.000 2.046 65 L HA -0.150 3.992 4.340 -0.329 0.000 0.208 65 L C 1.867 178.656 176.870 -0.134 0.000 1.077 65 L CA 1.848 56.629 54.840 -0.098 0.000 0.747 65 L CB -0.579 41.429 42.059 -0.085 0.000 0.896 65 L HN 0.288 nan 8.230 nan 0.000 0.432 66 M N -1.553 117.870 119.600 -0.296 0.000 2.132 66 M HA -0.090 4.192 4.480 -0.329 0.000 0.263 66 M C 2.307 178.472 176.300 -0.226 0.000 1.065 66 M CA 1.241 56.280 55.300 -0.435 0.000 1.122 66 M CB -1.309 30.587 32.600 -1.174 0.000 1.365 66 M HN 0.128 nan 8.290 nan 0.000 0.411 67 V N 0.917 120.732 119.914 -0.165 0.000 2.295 67 V HA -0.273 3.649 4.120 -0.329 0.000 0.246 67 V C 1.987 178.119 176.094 0.063 0.000 1.049 67 V CA 1.958 64.297 62.300 0.065 0.000 1.024 67 V CB -0.801 31.064 31.823 0.069 0.000 0.648 67 V HN 0.319 nan 8.190 nan 0.000 0.447 68 D N -0.144 120.266 120.400 0.016 0.000 2.097 68 D HA -0.135 4.308 4.640 -0.329 0.000 0.195 68 D C 2.012 178.343 176.300 0.050 0.000 0.989 68 D CA 1.013 55.030 54.000 0.028 0.000 0.827 68 D CB -0.335 40.468 40.800 0.005 0.000 0.966 68 D HN 0.188 nan 8.370 nan 0.000 0.456 69 L N 0.215 121.470 121.223 0.054 0.000 1.994 69 L HA -0.126 4.016 4.340 -0.329 0.000 0.208 69 L C 2.330 179.278 176.870 0.130 0.000 1.071 69 L CA 1.383 56.276 54.840 0.088 0.000 0.745 69 L CB -1.009 41.120 42.059 0.117 0.000 0.892 69 L HN 0.085 nan 8.230 nan 0.000 0.431 70 M N -1.086 118.631 119.600 0.195 0.000 2.132 70 M HA -0.132 4.151 4.480 -0.329 0.000 0.263 70 M C 2.379 178.807 176.300 0.214 0.000 1.065 70 M CA 1.553 57.020 55.300 0.279 0.000 1.122 70 M CB -0.462 32.411 32.600 0.455 0.000 1.365 70 M HN 0.141 nan 8.290 nan 0.000 0.411 71 S N -0.229 115.570 115.700 0.165 0.000 2.370 71 S HA -0.167 4.105 4.470 -0.329 0.000 0.226 71 S C 1.855 176.512 174.600 0.095 0.000 1.033 71 S CA 1.963 60.236 58.200 0.122 0.000 1.011 71 S CB -0.869 62.385 63.200 0.090 0.000 0.852 71 S HN 0.628 nan 8.310 nan 0.000 0.457 72 T N 1.957 116.557 114.554 0.076 0.000 2.746 72 T HA -0.047 4.106 4.350 -0.329 0.000 0.267 72 T C 1.941 176.672 174.700 0.052 0.000 1.039 72 T CA 1.133 63.262 62.100 0.049 0.000 1.142 72 T CB -0.444 68.440 68.868 0.027 0.000 0.866 72 T HN 0.170 nan 8.240 nan 0.000 0.444 73 V N 1.497 121.454 119.914 0.072 0.000 2.295 73 V HA -0.184 3.739 4.120 -0.329 0.000 0.246 73 V C 2.518 178.676 176.094 0.106 0.000 1.049 73 V CA 1.760 64.111 62.300 0.085 0.000 1.024 73 V CB -0.500 31.389 31.823 0.110 0.000 0.648 73 V HN 0.553 nan 8.190 nan 0.000 0.447 74 E N -0.122 120.156 120.200 0.129 0.000 2.072 74 E HA -0.171 3.981 4.350 -0.329 0.000 0.190 74 E C 2.069 178.721 176.600 0.087 0.000 0.982 74 E CA 1.153 57.630 56.400 0.128 0.000 0.803 74 E CB -0.188 29.615 29.700 0.171 0.000 0.755 74 E HN 0.559 nan 8.360 nan 0.000 0.453 75 N N 0.634 119.378 118.700 0.073 0.000 2.188 75 N HA -0.076 4.466 4.740 -0.329 0.000 0.184 75 N C 1.563 177.092 175.510 0.033 0.000 1.018 75 N CA 0.783 53.863 53.050 0.050 0.000 0.858 75 N CB -0.019 38.494 38.487 0.044 0.000 0.989 75 N HN 0.071 nan 8.380 nan 0.000 0.426 76 R N 0.292 120.809 120.500 0.028 0.000 2.240 76 R HA 0.184 4.327 4.340 -0.329 0.000 0.203 76 R C 0.704 177.002 176.300 -0.003 0.000 1.011 76 R CA 0.233 56.336 56.100 0.006 0.000 1.007 76 R CB 0.099 30.397 30.300 -0.003 0.000 0.911 76 R HN 0.260 nan 8.270 nan 0.000 0.468 77 L N 0.921 122.154 121.223 0.017 0.000 3.062 77 L HA 0.209 4.352 4.340 -0.329 0.000 0.255 77 L C 1.574 178.457 176.870 0.021 0.000 1.274 77 L CA -0.123 54.723 54.840 0.010 0.000 1.047 77 L CB 0.346 42.422 42.059 0.030 0.000 1.402 77 L HN -0.031 nan 8.230 nan 0.000 0.550 78 Q N 0.515 120.327 119.800 0.020 0.000 2.096 78 Q HA -0.184 3.958 4.340 -0.329 0.000 0.204 78 Q C 2.173 178.183 176.000 0.016 0.000 0.982 78 Q CA 2.019 57.836 55.803 0.024 0.000 0.850 78 Q CB -0.020 28.731 28.738 0.022 0.000 0.901 78 Q HN 0.649 nan 8.270 nan 0.000 0.422 79 S N -0.424 115.278 115.700 0.004 0.000 2.607 79 S HA -0.003 4.270 4.470 -0.329 0.000 0.224 79 S C 1.476 176.075 174.600 -0.001 0.000 0.969 79 S CA 0.289 58.489 58.200 -0.000 0.000 0.927 79 S CB 0.256 63.451 63.200 -0.009 0.000 0.772 79 S HN 0.227 nan 8.310 nan 0.000 0.533 80 Q N -0.236 119.565 119.800 0.003 0.000 2.431 80 Q HA 0.397 4.540 4.340 -0.329 0.000 0.244 80 Q C -0.452 175.561 176.000 0.021 0.000 0.880 80 Q CA 0.148 55.953 55.803 0.003 0.000 0.954 80 Q CB 0.056 28.788 28.738 -0.010 0.000 1.105 80 Q HN 0.404 nan 8.270 nan 0.000 0.558 81 L N 1.975 123.217 121.223 0.031 0.000 2.282 81 L HA 0.289 4.432 4.340 -0.329 0.000 0.288 81 L C -0.276 176.615 176.870 0.035 0.000 1.033 81 L CA -0.648 54.217 54.840 0.042 0.000 0.807 81 L CB 0.720 42.813 42.059 0.056 0.000 1.209 81 L HN 0.001 nan 8.230 nan 0.000 0.423 82 L N 6.254 127.495 121.223 0.030 0.000 2.453 82 L HA 0.407 4.550 4.340 -0.329 0.000 0.261 82 L C -1.811 175.072 176.870 0.021 0.000 1.179 82 L CA -1.714 53.139 54.840 0.022 0.000 0.813 82 L CB -0.200 41.868 42.059 0.015 0.000 1.110 82 L HN 0.452 nan 8.230 nan 0.000 0.466 83 P HA 0.016 nan 4.420 nan 0.000 0.274 83 P C -0.484 176.822 177.300 0.009 0.000 1.231 83 P CA -0.625 62.494 63.100 0.031 0.000 0.790 83 P CB 0.507 32.231 31.700 0.039 0.000 0.951 84 C N 3.528 122.834 119.300 0.009 0.000 2.634 84 C HA 0.106 4.368 4.460 -0.329 0.000 0.418 84 C C 1.354 176.345 174.990 0.002 0.000 1.373 84 C CA 0.053 59.055 59.018 -0.026 0.000 1.756 84 C CB -1.902 25.838 27.740 0.001 0.000 2.589 84 C HN 0.662 nan 8.230 nan 0.000 0.602 85 N N 4.821 123.510 118.700 -0.018 0.000 2.291 85 N HA 0.146 4.689 4.740 -0.329 0.000 0.244 85 N C -0.500 175.001 175.510 -0.015 0.000 1.216 85 N CA -0.258 52.786 53.050 -0.009 0.000 0.879 85 N CB -0.484 37.996 38.487 -0.012 0.000 1.167 85 N HN 0.704 nan 8.380 nan 0.000 0.515 86 L N 1.490 122.702 121.223 -0.019 0.000 2.490 86 L HA 0.224 4.366 4.340 -0.329 0.000 0.274 86 L C -1.632 175.237 176.870 -0.003 0.000 1.201 86 L CA -1.252 53.577 54.840 -0.019 0.000 0.869 86 L CB 0.018 42.066 42.059 -0.019 0.000 1.123 86 L HN 0.022 nan 8.230 nan 0.000 0.484 87 P HA 0.114 nan 4.420 nan 0.000 0.270 87 P C -2.279 175.027 177.300 0.010 0.000 1.223 87 P CA -1.480 61.618 63.100 -0.003 0.000 0.785 87 P CB 0.077 31.768 31.700 -0.015 0.000 0.923 88 P HA -0.170 nan 4.420 nan 0.000 0.218 88 P C 0.576 177.900 177.300 0.039 0.000 1.148 88 P CA 1.547 64.665 63.100 0.030 0.000 0.822 88 P CB -0.218 31.498 31.700 0.026 0.000 0.784 89 D N -1.570 118.843 120.400 0.022 0.000 2.309 89 D HA -0.079 4.363 4.640 -0.329 0.000 0.212 89 D C 1.539 177.850 176.300 0.017 0.000 0.968 89 D CA 0.787 54.798 54.000 0.019 0.000 0.882 89 D CB -0.419 40.372 40.800 -0.016 0.000 0.918 89 D HN 0.110 nan 8.370 nan 0.000 0.503 90 V N -0.411 119.512 119.914 0.016 0.000 3.484 90 V HA 0.092 4.015 4.120 -0.329 0.000 0.252 90 V C 2.088 178.268 176.094 0.143 0.000 1.282 90 V CA 0.073 62.367 62.300 -0.011 0.000 1.104 90 V CB 0.198 31.966 31.823 -0.092 0.000 0.868 90 V HN 0.018 nan 8.190 nan 0.000 0.457 91 R N 1.327 121.884 120.500 0.095 0.000 2.096 91 R HA -0.022 4.120 4.340 -0.329 0.000 0.235 91 R C -0.011 176.316 176.300 0.046 0.000 1.127 91 R CA 1.221 57.364 56.100 0.072 0.000 0.968 91 R CB -0.079 30.253 30.300 0.054 0.000 0.861 91 R HN 0.547 nan 8.270 nan 0.000 0.440 92 N N -0.493 118.253 118.700 0.077 0.000 2.397 92 N HA 0.320 4.862 4.740 -0.329 0.000 0.291 92 N C -1.359 174.190 175.510 0.065 0.000 1.065 92 N CA -0.616 52.402 53.050 -0.053 0.000 0.884 92 N CB 1.801 40.274 38.487 -0.023 0.000 1.551 92 N HN -0.027 nan 8.380 nan 0.000 0.487 93 F N -0.394 119.458 119.950 -0.164 0.000 2.685 93 F HA 0.733 5.062 4.527 -0.330 0.000 0.315 93 F C -1.356 174.382 175.800 -0.103 0.000 1.126 93 F CA -1.074 56.837 58.000 -0.150 0.000 0.950 93 F CB 1.611 40.468 39.000 -0.238 0.000 1.360 93 F HN 0.486 nan 8.300 nan 0.000 0.469 94 N N -0.700 118.097 118.700 0.162 0.000 2.745 94 N HA 0.227 4.770 4.740 -0.329 0.000 0.256 94 N C -2.232 173.464 175.510 0.310 0.000 1.268 94 N CA -0.992 52.191 53.050 0.223 0.000 0.887 94 N CB 1.162 39.744 38.487 0.158 0.000 1.575 94 N HN 0.788 nan 8.380 nan 0.000 0.496 95 N N 0.773 119.690 118.700 0.361 0.000 2.412 95 N HA 0.108 4.651 4.740 -0.329 0.000 0.258 95 N C -1.494 174.100 175.510 0.141 0.000 1.236 95 N CA -1.153 52.029 53.050 0.220 0.000 0.882 95 N CB 0.697 39.250 38.487 0.111 0.000 1.066 95 N HN 0.494 nan 8.380 nan 0.000 0.465 96 P HA -0.144 nan 4.420 nan 0.000 0.218 96 P C 0.537 177.875 177.300 0.063 0.000 1.146 96 P CA 1.327 64.474 63.100 0.079 0.000 0.813 96 P CB -0.029 31.709 31.700 0.064 0.000 0.778 97 N N -1.820 116.913 118.700 0.055 0.000 2.383 97 N HA 0.038 4.580 4.740 -0.329 0.000 0.192 97 N C 1.087 176.622 175.510 0.042 0.000 1.141 97 N CA 0.616 53.690 53.050 0.039 0.000 0.851 97 N CB -0.438 38.062 38.487 0.022 0.000 0.976 97 N HN 0.069 nan 8.380 nan 0.000 0.465 98 G N 1.015 109.852 108.800 0.062 0.000 2.184 98 G HA2 -0.393 3.370 3.960 -0.329 0.000 0.264 98 G HA3 -0.393 3.370 3.960 -0.329 0.000 0.264 98 G C 0.945 175.881 174.900 0.061 0.000 0.975 98 G CA 0.664 45.808 45.100 0.074 0.000 0.642 98 G HN 0.632 nan 8.290 nan 0.000 0.536 99 S N -1.083 114.630 115.700 0.022 0.000 2.496 99 S HA 0.688 4.961 4.470 -0.329 0.000 0.224 99 S C 0.973 175.522 174.600 -0.086 0.000 0.996 99 S CA 1.290 59.469 58.200 -0.035 0.000 0.927 99 S CB 0.436 63.597 63.200 -0.065 0.000 0.774 99 S HN 2.059 nan 8.310 nan 0.000 0.524 100 A N 0.123 122.926 122.820 -0.029 0.000 2.574 100 A HA 0.796 4.919 4.320 -0.329 0.000 0.297 100 A C -1.084 176.631 177.584 0.219 0.000 1.062 100 A CA -0.621 51.385 52.037 -0.052 0.000 0.686 100 A CB 1.585 20.321 19.000 -0.439 0.000 1.285 100 A HN 0.291 nan 8.150 nan 0.000 0.403 101 E N 0.050 120.435 120.200 0.308 0.000 2.321 101 E HA 0.651 4.803 4.350 -0.329 0.000 0.281 101 E C -1.057 175.633 176.600 0.149 0.000 0.910 101 E CA -0.420 56.150 56.400 0.283 0.000 0.770 101 E CB 2.120 32.069 29.700 0.414 0.000 1.225 101 E HN 1.408 nan 8.360 nan 0.000 0.417 102 A N 2.189 124.681 122.820 -0.547 0.000 2.609 102 A HA 0.780 4.902 4.320 -0.329 0.000 0.291 102 A C -1.402 175.208 177.584 -1.624 0.000 1.096 102 A CA -0.559 50.789 52.037 -1.147 0.000 0.684 102 A CB 2.249 20.599 19.000 -1.082 0.000 1.282 102 A HN 0.337 nan 8.150 nan 0.000 0.412 103 S N -0.109 114.626 115.700 -1.607 0.000 2.541 103 S HA 0.778 5.051 4.470 -0.329 0.000 0.280 103 S C -1.486 172.850 174.600 -0.439 0.000 1.112 103 S CA -0.424 57.175 58.200 -1.002 0.000 0.925 103 S CB 0.770 63.302 63.200 -1.112 0.000 1.067 103 S HN 0.665 nan 8.310 nan 0.000 0.479 104 L N 3.535 124.659 121.223 -0.166 0.000 2.386 104 L HA 0.564 4.706 4.340 -0.329 0.000 0.271 104 L C -1.216 175.547 176.870 -0.177 0.000 0.993 104 L CA -0.764 54.024 54.840 -0.087 0.000 0.819 104 L CB 2.080 44.193 42.059 0.090 0.000 1.294 104 L HN 0.804 nan 8.230 nan 0.000 0.414 105 H N 3.894 122.669 119.070 -0.491 0.000 3.013 105 H HA 0.581 4.939 4.556 -0.331 0.000 0.326 105 H C -1.436 173.756 175.328 -0.225 0.000 0.973 105 H CA -0.268 55.491 56.048 -0.481 0.000 1.369 105 H CB 0.985 30.127 29.762 -1.033 0.000 1.598 105 H HN 0.371 nan 8.280 nan 0.000 0.518 106 I N 5.660 126.009 120.570 -0.368 0.000 2.436 106 I HA 0.446 4.419 4.170 -0.329 0.000 0.289 106 I C -0.506 175.452 176.117 -0.264 0.000 1.010 106 I CA -0.810 60.351 61.300 -0.231 0.000 1.098 106 I CB 1.445 39.362 38.000 -0.138 0.000 1.266 106 I HN 0.407 nan 8.210 nan 0.000 0.434 107 R N 4.049 124.453 120.500 -0.160 0.000 2.439 107 R HA 0.406 4.549 4.340 -0.329 0.000 0.310 107 R C -0.524 175.811 176.300 0.059 0.000 0.955 107 R CA -0.594 55.461 56.100 -0.074 0.000 0.853 107 R CB 2.105 32.365 30.300 -0.067 0.000 1.171 107 R HN 0.649 nan 8.270 nan 0.000 0.449 108 S N 1.565 117.293 115.700 0.047 0.000 2.580 108 S HA 0.361 4.633 4.470 -0.329 0.000 0.274 108 S C 0.592 175.242 174.600 0.083 0.000 1.329 108 S CA -0.352 57.907 58.200 0.097 0.000 1.036 108 S CB 1.057 64.279 63.200 0.037 0.000 0.919 108 S HN 0.702 nan 8.310 nan 0.000 0.515 109 G N 2.502 111.363 108.800 0.100 0.000 2.544 109 G HA2 0.243 4.006 3.960 -0.329 0.000 0.242 109 G HA3 0.243 4.006 3.960 -0.329 0.000 0.242 109 G C -0.101 174.825 174.900 0.044 0.000 1.247 109 G CA -0.423 44.716 45.100 0.065 0.000 0.840 109 G HN 0.816 nan 8.290 nan 0.000 0.578 110 D N -0.286 120.131 120.400 0.029 0.000 2.393 110 D HA 0.128 4.571 4.640 -0.329 0.000 0.246 110 D C 0.603 176.915 176.300 0.019 0.000 1.275 110 D CA -0.144 53.868 54.000 0.020 0.000 0.979 110 D CB 0.562 41.370 40.800 0.014 0.000 1.101 110 D HN -0.003 nan 8.370 nan 0.000 0.505 111 K N -0.129 120.279 120.400 0.014 0.000 2.382 111 K HA 0.052 4.174 4.320 -0.329 0.000 0.275 111 K C 0.466 177.071 176.600 0.009 0.000 1.009 111 K CA 0.649 56.943 56.287 0.012 0.000 0.970 111 K CB 0.712 33.218 32.500 0.010 0.000 0.934 111 K HN 0.632 nan 8.250 nan 0.000 0.479 112 S N -0.206 115.498 115.700 0.008 0.000 3.084 112 S HA -0.183 4.090 4.470 -0.329 0.000 0.277 112 S C 0.130 174.729 174.600 -0.002 0.000 1.295 112 S CA 1.252 59.453 58.200 0.003 0.000 1.170 112 S CB -1.523 61.677 63.200 0.001 0.000 1.412 112 S HN 0.570 nan 8.310 nan 0.000 0.669 113 S N 1.975 117.676 115.700 0.002 0.000 2.585 113 S HA 0.657 4.929 4.470 -0.329 0.000 0.277 113 S C -0.869 173.727 174.600 -0.006 0.000 1.241 113 S CA -1.003 57.193 58.200 -0.006 0.000 1.041 113 S CB 1.360 64.562 63.200 0.002 0.000 0.987 113 S HN 0.250 nan 8.310 nan 0.000 0.512 114 P HA 0.076 nan 4.420 nan 0.000 0.226 114 P C 0.043 177.337 177.300 -0.010 0.000 1.153 114 P CA 0.508 63.590 63.100 -0.029 0.000 0.777 114 P CB -0.100 31.555 31.700 -0.074 0.000 0.794 115 I N 1.311 121.878 120.570 -0.004 0.000 2.396 115 I HA 0.026 3.998 4.170 -0.329 0.000 0.289 115 I C 1.760 177.918 176.117 0.070 0.000 1.056 115 I CA 0.135 61.460 61.300 0.042 0.000 1.365 115 I CB 0.404 38.435 38.000 0.052 0.000 1.407 115 I HN -0.220 nan 8.210 nan 0.000 0.509 116 D N 6.468 126.915 120.400 0.078 0.000 2.084 116 D HA -0.038 4.404 4.640 -0.329 0.000 0.199 116 D C -0.063 176.385 176.300 0.247 0.000 0.981 116 D CA 1.629 55.708 54.000 0.132 0.000 0.841 116 D CB 0.364 41.225 40.800 0.102 0.000 0.997 116 D HN 0.326 nan 8.370 nan 0.000 0.454 117 F N -1.653 118.334 119.950 0.062 0.000 2.744 117 F HA 0.416 4.749 4.527 -0.324 0.000 0.311 117 F C -1.314 174.566 175.800 0.133 0.000 1.144 117 F CA -1.572 56.448 58.000 0.034 0.000 0.938 117 F CB 0.930 39.879 39.000 -0.086 0.000 1.292 117 F HN -0.180 nan 8.300 nan 0.000 0.444 118 V N 1.335 121.391 119.914 0.237 0.000 2.513 118 V HA 0.794 4.717 4.120 -0.329 0.000 0.299 118 V C -0.806 175.465 176.094 0.296 0.000 1.035 118 V CA -0.795 61.625 62.300 0.200 0.000 0.889 118 V CB 1.561 33.486 31.823 0.171 0.000 0.988 118 V HN 1.071 nan 8.190 nan 0.000 0.440 119 I N 3.599 124.366 120.570 0.328 0.000 2.466 119 I HA 0.860 4.832 4.170 -0.329 0.000 0.289 119 I C 0.266 176.532 176.117 0.248 0.000 1.026 119 I CA -0.337 61.143 61.300 0.301 0.000 1.078 119 I CB 1.497 39.787 38.000 0.482 0.000 1.249 119 I HN 0.962 nan 8.210 nan 0.000 0.429 120 G N 4.069 112.932 108.800 0.105 0.000 2.416 120 G HA2 0.607 4.369 3.960 -0.329 0.000 0.329 120 G HA3 0.607 4.369 3.960 -0.329 0.000 0.329 120 G C -1.479 173.464 174.900 0.071 0.000 1.173 120 G CA -0.474 44.729 45.100 0.171 0.000 0.929 120 G HN 0.562 nan 8.290 nan 0.000 0.475 121 S N 1.398 117.415 115.700 0.528 0.000 2.543 121 S HA 0.743 5.015 4.470 -0.329 0.000 0.271 121 S C -1.375 173.635 174.600 0.683 0.000 1.148 121 S CA -0.868 57.610 58.200 0.463 0.000 0.914 121 S CB 0.847 64.251 63.200 0.341 0.000 1.096 121 S HN 0.856 nan 8.310 nan 0.000 0.471 122 W N 4.575 126.178 121.300 0.505 0.000 2.844 122 W HA 0.806 5.267 4.660 -0.332 0.000 0.340 122 W C -2.130 174.534 176.519 0.241 0.000 1.093 122 W CA -1.205 56.362 57.345 0.370 0.000 1.212 122 W CB 0.634 30.325 29.460 0.384 0.000 1.422 122 W HN 0.518 nan 8.180 nan 0.000 0.515 123 I N 2.432 123.373 120.570 0.620 0.000 2.619 123 I HA 0.206 4.179 4.170 -0.329 0.000 0.292 123 I C -1.307 175.089 176.117 0.466 0.000 1.100 123 I CA -0.781 60.783 61.300 0.441 0.000 1.043 123 I CB 2.699 40.877 38.000 0.295 0.000 1.239 123 I HN 0.571 nan 8.210 nan 0.000 0.420 124 H N 5.140 124.377 119.070 0.279 0.000 2.658 124 H HA 0.569 4.927 4.556 -0.330 0.000 0.337 124 H C -1.656 173.611 175.328 -0.102 0.000 1.009 124 H CA -0.437 55.603 56.048 -0.013 0.000 1.231 124 H CB 1.651 31.207 29.762 -0.343 0.000 1.508 124 H HN 0.694 nan 8.280 nan 0.000 0.517 125 C N 7.024 125.958 119.300 -0.610 0.000 2.396 125 C HA 0.455 4.718 4.460 -0.329 0.000 0.321 125 C C -0.914 173.729 174.990 -0.578 0.000 1.233 125 C CA -0.882 57.832 59.018 -0.505 0.000 1.440 125 C CB 0.018 27.547 27.740 -0.352 0.000 2.110 125 C HN 0.967 nan 8.230 nan 0.000 0.473 126 K N 6.426 126.571 120.400 -0.425 0.000 2.284 126 K HA 0.505 4.628 4.320 -0.329 0.000 0.287 126 K C -0.624 175.868 176.600 -0.180 0.000 1.081 126 K CA -0.191 55.935 56.287 -0.269 0.000 0.910 126 K CB 0.587 33.001 32.500 -0.144 0.000 1.088 126 K HN 0.675 nan 8.250 nan 0.000 0.478 127 I N 4.943 125.421 120.570 -0.154 0.000 2.588 127 I HA 0.019 3.991 4.170 -0.329 0.000 0.283 127 I C -1.014 175.058 176.117 -0.075 0.000 1.119 127 I CA -2.140 59.094 61.300 -0.109 0.000 1.419 127 I CB 0.763 38.708 38.000 -0.091 0.000 1.394 127 I HN 0.520 nan 8.210 nan 0.000 0.562 128 P HA -0.165 nan 4.420 nan 0.000 0.227 128 P C 1.135 178.416 177.300 -0.032 0.000 1.145 128 P CA 1.168 64.242 63.100 -0.044 0.000 0.769 128 P CB -0.355 31.322 31.700 -0.039 0.000 0.769 129 T N -5.203 109.331 114.554 -0.033 0.000 3.160 129 T HA 0.280 4.432 4.350 -0.329 0.000 0.257 129 T C 1.599 176.287 174.700 -0.020 0.000 1.147 129 T CA 0.653 62.739 62.100 -0.023 0.000 1.064 129 T CB -0.764 68.092 68.868 -0.021 0.000 0.949 129 T HN 0.249 nan 8.240 nan 0.000 0.526 130 G N 0.771 109.556 108.800 -0.026 0.000 2.175 130 G HA2 -0.238 3.524 3.960 -0.329 0.000 0.244 130 G HA3 -0.238 3.524 3.960 -0.329 0.000 0.244 130 G C 0.193 175.082 174.900 -0.017 0.000 0.982 130 G CA 0.156 45.245 45.100 -0.018 0.000 0.641 130 G HN 1.380 nan 8.290 nan 0.000 0.527 131 V N -0.623 119.275 119.914 -0.028 0.000 3.109 131 V HA 0.944 4.866 4.120 -0.329 0.000 0.317 131 V C 0.439 176.498 176.094 -0.059 0.000 1.074 131 V CA 0.115 62.399 62.300 -0.027 0.000 1.033 131 V CB 1.722 33.533 31.823 -0.021 0.000 1.111 131 V HN 1.426 nan 8.190 nan 0.000 0.458 132 S N 2.092 117.758 115.700 -0.056 0.000 2.503 132 S HA 0.762 5.035 4.470 -0.329 0.000 0.301 132 S C -0.862 173.667 174.600 -0.118 0.000 1.087 132 S CA -0.701 57.420 58.200 -0.133 0.000 1.042 132 S CB 1.541 64.717 63.200 -0.039 0.000 1.043 132 S HN 1.253 nan 8.310 nan 0.000 0.489 133 L N 2.356 123.459 121.223 -0.200 0.000 2.272 133 L HA 0.608 4.750 4.340 -0.329 0.000 0.289 133 L C -1.197 175.633 176.870 -0.067 0.000 1.032 133 L CA -0.220 54.554 54.840 -0.110 0.000 0.810 133 L CB 0.689 42.679 42.059 -0.114 0.000 1.205 133 L HN 0.851 nan 8.230 nan 0.000 0.422 134 N N 5.646 124.368 118.700 0.037 0.000 2.442 134 N HA 0.605 5.147 4.740 -0.329 0.000 0.274 134 N C -1.372 174.216 175.510 0.130 0.000 1.002 134 N CA -0.333 52.793 53.050 0.126 0.000 0.910 134 N CB 1.571 40.146 38.487 0.146 0.000 1.244 134 N HN 0.488 nan 8.380 nan 0.000 0.492 135 I N 1.491 122.179 120.570 0.196 0.000 2.406 135 I HA 0.396 4.369 4.170 -0.329 0.000 0.290 135 I C -0.218 176.084 176.117 0.308 0.000 0.999 135 I CA -0.726 60.699 61.300 0.207 0.000 1.124 135 I CB 1.789 39.915 38.000 0.211 0.000 1.289 135 I HN 0.418 nan 8.210 nan 0.000 0.441 136 T N 1.833 116.540 114.554 0.255 0.000 2.848 136 T HA 0.792 4.944 4.350 -0.329 0.000 0.285 136 T C -0.426 174.426 174.700 0.253 0.000 0.995 136 T CA -0.708 61.590 62.100 0.330 0.000 0.970 136 T CB 1.621 70.609 68.868 0.201 0.000 0.976 136 T HN 0.640 nan 8.240 nan 0.000 0.441 137 S N 2.406 118.311 115.700 0.341 0.000 2.556 137 S HA 0.799 5.072 4.470 -0.329 0.000 0.271 137 S C -1.221 173.577 174.600 0.330 0.000 1.135 137 S CA -1.023 57.333 58.200 0.260 0.000 0.858 137 S CB 1.166 64.495 63.200 0.216 0.000 1.114 137 S HN 0.823 nan 8.310 nan 0.000 0.468 138 I N 1.672 122.387 120.570 0.241 0.000 2.533 138 I HA 0.565 4.537 4.170 -0.329 0.000 0.290 138 I C -0.677 175.532 176.117 0.154 0.000 1.056 138 I CA -0.448 61.023 61.300 0.286 0.000 1.057 138 I CB 2.447 40.665 38.000 0.364 0.000 1.240 138 I HN 0.692 nan 8.210 nan 0.000 0.423 139 S N 2.961 118.759 115.700 0.163 0.000 2.536 139 S HA 0.748 5.021 4.470 -0.329 0.000 0.287 139 S C -0.210 174.350 174.600 -0.067 0.000 1.101 139 S CA -0.787 57.390 58.200 -0.039 0.000 0.950 139 S CB 2.084 65.272 63.200 -0.020 0.000 1.056 139 S HN 0.813 nan 8.310 nan 0.000 0.481 140 G N 1.175 109.767 108.800 -0.347 0.000 2.379 140 G HA2 0.697 4.459 3.960 -0.329 0.000 0.327 140 G HA3 0.697 4.459 3.960 -0.329 0.000 0.327 140 G C -1.333 173.258 174.900 -0.515 0.000 1.145 140 G CA -0.475 44.392 45.100 -0.388 0.000 0.905 140 G HN 0.481 nan 8.290 nan 0.000 0.466 141 F N 1.178 120.907 119.950 -0.368 0.000 2.482 141 F HA 0.487 4.823 4.527 -0.319 0.000 0.331 141 F C 0.360 176.069 175.800 -0.153 0.000 1.115 141 F CA -0.732 57.035 58.000 -0.388 0.000 0.955 141 F CB 2.148 40.587 39.000 -0.934 0.000 1.136 141 F HN 0.075 nan 8.300 nan 0.000 0.452 142 L N 3.086 124.398 121.223 0.149 0.000 2.360 142 L HA 0.453 4.595 4.340 -0.329 0.000 0.271 142 L C -0.178 176.746 176.870 0.091 0.000 1.057 142 L CA -1.010 53.901 54.840 0.118 0.000 0.803 142 L CB 1.349 43.473 42.059 0.109 0.000 1.207 142 L HN 0.655 nan 8.230 nan 0.000 0.445 143 N N -0.870 117.872 118.700 0.069 0.000 2.476 143 N HA 0.125 4.667 4.740 -0.329 0.000 0.287 143 N C 0.395 175.941 175.510 0.059 0.000 1.262 143 N CA -0.732 52.359 53.050 0.069 0.000 0.980 143 N CB 0.501 39.025 38.487 0.062 0.000 1.163 143 N HN 0.382 nan 8.380 nan 0.000 0.592 144 S N -1.248 114.486 115.700 0.056 0.000 2.537 144 S HA -0.123 4.149 4.470 -0.329 0.000 0.240 144 S C 1.355 175.981 174.600 0.043 0.000 0.981 144 S CA 0.877 59.107 58.200 0.050 0.000 0.948 144 S CB -0.830 62.398 63.200 0.046 0.000 0.759 144 S HN 0.734 nan 8.310 nan 0.000 0.531 145 S N 0.177 115.899 115.700 0.037 0.000 2.607 145 S HA 0.087 4.359 4.470 -0.329 0.000 0.224 145 S C 0.622 175.240 174.600 0.029 0.000 0.969 145 S CA 0.214 58.431 58.200 0.029 0.000 0.927 145 S CB 0.022 63.234 63.200 0.020 0.000 0.772 145 S HN 0.322 nan 8.310 nan 0.000 0.533 146 T N 0.651 115.227 114.554 0.037 0.000 2.923 146 T HA 0.432 4.584 4.350 -0.329 0.000 0.311 146 T C 0.120 174.864 174.700 0.073 0.000 1.183 146 T CA -0.740 61.388 62.100 0.045 0.000 1.020 146 T CB 1.719 70.594 68.868 0.013 0.000 1.165 146 T HN 0.310 nan 8.240 nan 0.000 0.482 147 K N 2.048 122.521 120.400 0.122 0.000 2.426 147 K HA 0.563 4.685 4.320 -0.329 0.000 0.193 147 K C 0.897 177.618 176.600 0.202 0.000 1.028 147 K CA -0.035 56.370 56.287 0.196 0.000 1.047 147 K CB 0.158 32.845 32.500 0.312 0.000 0.821 147 K HN 0.501 nan 8.250 nan 0.000 0.513 148 A N 2.852 125.688 122.820 0.025 0.000 2.466 148 A HA 0.249 4.372 4.320 -0.329 0.000 0.238 148 A C -2.271 175.194 177.584 -0.198 0.000 1.074 148 A CA -1.283 50.558 52.037 -0.327 0.000 0.774 148 A CB -0.177 18.666 19.000 -0.262 0.000 1.015 148 A HN 0.112 nan 8.150 nan 0.000 0.498 149 P HA 0.010 nan 4.420 nan 0.000 0.267 149 P C -0.143 177.265 177.300 0.180 0.000 1.201 149 P CA -0.023 63.064 63.100 -0.021 0.000 0.775 149 P CB 0.416 32.076 31.700 -0.067 0.000 0.854 150 N N 0.802 119.528 118.700 0.043 0.000 2.366 150 N HA 0.378 4.921 4.740 -0.329 0.000 0.277 150 N C -0.740 174.548 175.510 -0.370 0.000 1.275 150 N CA 0.087 53.074 53.050 -0.105 0.000 0.964 150 N CB -0.016 38.227 38.487 -0.406 0.000 1.167 150 N HN 0.346 nan 8.380 nan 0.000 0.568 151 F N -0.180 119.175 119.950 -0.991 0.000 2.556 151 F HA 0.581 4.886 4.527 -0.370 0.000 0.314 151 F C -1.047 174.338 175.800 -0.690 0.000 1.106 151 F CA -0.714 56.664 58.000 -1.036 0.000 0.911 151 F CB 1.217 39.126 39.000 -1.818 0.000 1.190 151 F HN 0.075 nan 8.300 nan 0.000 0.448 152 V N 7.149 126.290 119.914 -1.287 0.000 2.851 152 V HA 0.778 4.700 4.120 -0.329 0.000 0.307 152 V C -2.252 173.242 176.094 -0.999 0.000 1.129 152 V CA -0.576 61.159 62.300 -0.942 0.000 0.932 152 V CB 2.046 33.599 31.823 -0.450 0.000 1.024 152 V HN 0.819 nan 8.190 nan 0.000 0.426 153 V N 6.513 126.039 119.914 -0.646 0.000 2.577 153 V HA 0.753 4.675 4.120 -0.329 0.000 0.303 153 V C -0.883 175.143 176.094 -0.114 0.000 1.042 153 V CA -0.047 62.057 62.300 -0.327 0.000 0.872 153 V CB 2.007 33.709 31.823 -0.202 0.000 0.998 153 V HN 1.032 nan 8.190 nan 0.000 0.423 154 E N 7.157 127.313 120.200 -0.073 0.000 2.292 154 E HA 0.542 4.695 4.350 -0.329 0.000 0.272 154 E C -1.763 174.824 176.600 -0.022 0.000 0.881 154 E CA -0.940 55.458 56.400 -0.003 0.000 0.754 154 E CB 2.635 32.349 29.700 0.024 0.000 1.201 154 E HN 0.366 nan 8.360 nan 0.000 0.425 155 L N 3.470 124.696 121.223 0.004 0.000 2.349 155 L HA 0.561 4.704 4.340 -0.329 0.000 0.278 155 L C -0.561 176.312 176.870 0.005 0.000 0.996 155 L CA -0.490 54.340 54.840 -0.017 0.000 0.825 155 L CB 0.901 42.949 42.059 -0.019 0.000 1.243 155 L HN 0.618 nan 8.230 nan 0.000 0.412 156 I N 3.015 123.565 120.570 -0.034 0.000 2.447 156 I HA 0.374 4.346 4.170 -0.329 0.000 0.287 156 I C -0.231 175.867 176.117 -0.032 0.000 1.023 156 I CA -0.362 60.927 61.300 -0.017 0.000 1.083 156 I CB 2.313 40.290 38.000 -0.039 0.000 1.245 156 I HN 0.552 nan 8.210 nan 0.000 0.434 157 Q N 3.569 123.370 119.800 0.001 0.000 2.327 157 Q HA 0.371 4.514 4.340 -0.329 0.000 0.270 157 Q C 0.069 176.071 176.000 0.003 0.000 1.022 157 Q CA -0.181 55.621 55.803 -0.001 0.000 0.773 157 Q CB 1.866 30.610 28.738 0.009 0.000 1.251 157 Q HN 0.711 nan 8.270 nan 0.000 0.457 158 S N 1.779 117.478 115.700 -0.002 0.000 2.506 158 S HA 0.201 4.473 4.470 -0.329 0.000 0.219 158 S C 0.100 174.697 174.600 -0.006 0.000 1.031 158 S CA 0.568 58.765 58.200 -0.005 0.000 0.911 158 S CB 0.469 63.673 63.200 0.006 0.000 0.812 158 S HN 0.677 nan 8.310 nan 0.000 0.497 159 S N -0.768 114.932 115.700 0.001 0.000 2.651 159 S HA 0.549 4.822 4.470 -0.329 0.000 0.279 159 S C 0.505 175.108 174.600 0.006 0.000 1.148 159 S CA -0.195 58.007 58.200 0.002 0.000 0.837 159 S CB 1.014 64.218 63.200 0.007 0.000 1.138 159 S HN -0.050 nan 8.310 nan 0.000 0.478 160 S N 0.043 115.748 115.700 0.007 0.000 2.474 160 S HA 0.036 4.309 4.470 -0.329 0.000 0.235 160 S C 2.035 176.640 174.600 0.008 0.000 0.997 160 S CA 1.582 59.788 58.200 0.009 0.000 0.949 160 S CB -0.975 62.230 63.200 0.009 0.000 0.766 160 S HN 0.893 nan 8.310 nan 0.000 0.517 161 K N 0.063 120.468 120.400 0.008 0.000 2.076 161 K HA 0.260 4.382 4.320 -0.329 0.000 0.204 161 K C 1.068 177.673 176.600 0.008 0.000 1.051 161 K CA 1.092 57.385 56.287 0.009 0.000 0.949 161 K CB -0.431 32.077 32.500 0.012 0.000 0.726 161 K HN 0.281 nan 8.250 nan 0.000 0.443 162 S N -1.039 114.665 115.700 0.007 0.000 2.536 162 S HA 0.617 4.889 4.470 -0.329 0.000 0.271 162 S C -1.718 172.874 174.600 -0.013 0.000 1.134 162 S CA -0.605 57.596 58.200 0.002 0.000 0.897 162 S CB 1.069 64.278 63.200 0.014 0.000 1.094 162 S HN 0.366 nan 8.310 nan 0.000 0.473 163 L N 4.588 125.797 121.223 -0.023 0.000 2.272 163 L HA 0.619 4.762 4.340 -0.329 0.000 0.289 163 L C -0.883 175.940 176.870 -0.079 0.000 1.032 163 L CA -0.613 54.202 54.840 -0.042 0.000 0.810 163 L CB 1.362 43.403 42.059 -0.029 0.000 1.205 163 L HN 0.443 nan 8.230 nan 0.000 0.422 164 V N 5.791 125.620 119.914 -0.142 0.000 2.432 164 V HA 0.224 4.147 4.120 -0.329 0.000 0.275 164 V C -0.008 175.963 176.094 -0.205 0.000 1.043 164 V CA -0.511 61.625 62.300 -0.273 0.000 0.925 164 V CB 1.631 33.111 31.823 -0.570 0.000 0.985 164 V HN 0.481 nan 8.190 nan 0.000 0.466 165 L N 7.234 128.362 121.223 -0.159 0.000 2.282 165 L HA 0.618 4.760 4.340 -0.329 0.000 0.288 165 L C -0.669 176.147 176.870 -0.090 0.000 1.033 165 L CA 0.136 54.918 54.840 -0.097 0.000 0.807 165 L CB 1.126 43.157 42.059 -0.047 0.000 1.209 165 L HN 0.399 nan 8.230 nan 0.000 0.423 166 I N 6.872 127.395 120.570 -0.079 0.000 2.382 166 I HA 0.420 4.393 4.170 -0.329 0.000 0.286 166 I C -0.931 175.130 176.117 -0.094 0.000 1.002 166 I CA -0.584 60.685 61.300 -0.052 0.000 1.135 166 I CB 1.283 39.265 38.000 -0.030 0.000 1.288 166 I HN 0.527 nan 8.210 nan 0.000 0.448 167 L N 6.911 128.083 121.223 -0.085 0.000 2.482 167 L HA 0.713 4.855 4.340 -0.329 0.000 0.269 167 L C -1.458 175.347 176.870 -0.109 0.000 0.967 167 L CA 0.216 54.973 54.840 -0.138 0.000 0.851 167 L CB 1.583 43.595 42.059 -0.079 0.000 1.242 167 L HN 0.618 nan 8.230 nan 0.000 0.404 168 D N 3.458 123.739 120.400 -0.199 0.000 2.653 168 D HA 0.457 4.900 4.640 -0.329 0.000 0.258 168 D C -1.960 174.259 176.300 -0.136 0.000 1.252 168 D CA -0.387 53.555 54.000 -0.097 0.000 0.777 168 D CB 1.432 42.192 40.800 -0.067 0.000 1.339 168 D HN 0.352 nan 8.370 nan 0.000 0.422 169 L N 2.857 124.108 121.223 0.046 0.000 2.371 169 L HA 0.482 4.624 4.340 -0.329 0.000 0.262 169 L C -2.253 174.707 176.870 0.149 0.000 1.054 169 L CA -1.905 52.980 54.840 0.074 0.000 0.924 169 L CB 0.640 42.805 42.059 0.177 0.000 1.295 169 L HN 0.228 nan 8.230 nan 0.000 0.441 170 P HA 0.031 nan 4.420 nan 0.000 0.263 170 P C -0.611 176.699 177.300 0.016 0.000 1.195 170 P CA 0.021 63.067 63.100 -0.089 0.000 0.762 170 P CB 0.024 31.509 31.700 -0.359 0.000 0.799 171 H N 1.162 120.271 119.070 0.065 0.000 2.790 171 H HA 0.288 4.644 4.556 -0.333 0.000 0.358 171 H C 0.694 176.017 175.328 -0.007 0.000 1.103 171 H CA -0.408 55.761 56.048 0.202 0.000 1.426 171 H CB 0.648 30.503 29.762 0.155 0.000 1.424 171 H HN 0.339 nan 8.280 nan 0.000 0.599 172 R N 0.900 121.406 120.500 0.009 0.000 2.476 172 R HA 0.214 4.356 4.340 -0.329 0.000 0.276 172 R C -0.242 175.920 176.300 -0.230 0.000 0.941 172 R CA -0.163 55.858 56.100 -0.132 0.000 1.088 172 R CB 0.573 30.858 30.300 -0.025 0.000 1.216 172 R HN 0.568 nan 8.270 nan 0.000 0.533 173 K N 0.753 120.872 120.400 -0.468 0.000 2.328 173 K HA 0.117 4.240 4.320 -0.329 0.000 0.246 173 K C -1.122 175.366 176.600 -0.186 0.000 0.955 173 K CA -0.921 55.117 56.287 -0.414 0.000 0.817 173 K CB 1.745 33.821 32.500 -0.706 0.000 1.208 173 K HN -0.166 nan 8.250 nan 0.000 0.432 174 D N 2.499 122.851 120.400 -0.080 0.000 2.520 174 D HA -0.076 4.367 4.640 -0.329 0.000 0.243 174 D C 0.612 176.898 176.300 -0.024 0.000 1.160 174 D CA 0.135 54.130 54.000 -0.008 0.000 0.877 174 D CB 0.813 41.610 40.800 -0.006 0.000 1.150 174 D HN 0.253 nan 8.370 nan 0.000 0.494 175 L N 4.774 125.984 121.223 -0.022 0.000 2.341 175 L HA -0.056 4.087 4.340 -0.329 0.000 0.214 175 L C 2.271 179.141 176.870 -0.001 0.000 1.115 175 L CA 0.536 55.365 54.840 -0.018 0.000 0.820 175 L CB -0.557 41.425 42.059 -0.128 0.000 0.944 175 L HN 0.396 nan 8.230 nan 0.000 0.452 176 V N -1.027 118.880 119.914 -0.012 0.000 2.407 176 V HA -0.191 3.732 4.120 -0.329 0.000 0.245 176 V C 2.362 178.463 176.094 0.011 0.000 1.041 176 V CA 1.057 63.356 62.300 -0.002 0.000 1.040 176 V CB -0.279 31.541 31.823 -0.006 0.000 0.671 176 V HN 0.300 nan 8.190 nan 0.000 0.455 177 L N 0.182 121.412 121.223 0.011 0.000 2.201 177 L HA -0.005 4.138 4.340 -0.329 0.000 0.212 177 L C 0.620 177.507 176.870 0.029 0.000 1.105 177 L CA 1.280 56.129 54.840 0.016 0.000 0.775 177 L CB -0.031 42.034 42.059 0.010 0.000 0.913 177 L HN 0.470 nan 8.230 nan 0.000 0.440 178 N N -0.206 118.518 118.700 0.040 0.000 2.886 178 N HA 0.178 4.720 4.740 -0.329 0.000 0.285 178 N C -2.089 173.496 175.510 0.124 0.000 1.706 178 N CA -0.978 52.120 53.050 0.080 0.000 0.904 178 N CB 1.126 39.659 38.487 0.078 0.000 1.224 178 N HN 0.052 nan 8.380 nan 0.000 0.488 179 P HA -0.157 nan 4.420 nan 0.000 0.219 179 P C 1.093 178.456 177.300 0.106 0.000 1.146 179 P CA 1.272 64.422 63.100 0.084 0.000 0.808 179 P CB 0.256 31.986 31.700 0.050 0.000 0.779 180 D N -1.639 118.827 120.400 0.109 0.000 2.183 180 D HA -0.213 4.229 4.640 -0.329 0.000 0.203 180 D C 1.957 178.327 176.300 0.118 0.000 0.969 180 D CA 0.911 54.962 54.000 0.085 0.000 0.842 180 D CB -1.146 39.694 40.800 0.067 0.000 0.957 180 D HN 0.208 nan 8.370 nan 0.000 0.484 181 Y N 1.109 121.461 120.300 0.086 0.000 2.184 181 Y HA -0.094 4.261 4.550 -0.325 0.000 0.290 181 Y C 2.397 178.450 175.900 0.255 0.000 1.129 181 Y CA 0.851 59.061 58.100 0.183 0.000 1.144 181 Y CB -0.305 38.301 38.460 0.243 0.000 0.995 181 Y HN -0.072 nan 8.280 nan 0.000 0.513 182 L N 1.135 122.611 121.223 0.421 0.000 2.012 182 L HA -0.227 3.916 4.340 -0.329 0.000 0.210 182 L C 2.448 179.459 176.870 0.235 0.000 1.073 182 L CA 2.195 57.252 54.840 0.362 0.000 0.748 182 L CB -0.890 41.280 42.059 0.184 0.000 0.891 182 L HN 0.228 nan 8.230 nan 0.000 0.431 183 K N -0.612 119.853 120.400 0.108 0.000 2.002 183 K HA -0.265 3.857 4.320 -0.329 0.000 0.209 183 K C 2.187 178.754 176.600 -0.056 0.000 1.048 183 K CA 1.881 58.186 56.287 0.030 0.000 0.930 183 K CB -0.275 32.227 32.500 0.003 0.000 0.714 183 K HN 0.531 nan 8.250 nan 0.000 0.438 184 E N -0.738 119.361 120.200 -0.169 0.000 2.058 184 E HA -0.214 3.939 4.350 -0.329 0.000 0.194 184 E C 1.448 177.744 176.600 -0.507 0.000 0.997 184 E CA 1.524 57.678 56.400 -0.410 0.000 0.801 184 E CB -0.030 29.269 29.700 -0.667 0.000 0.746 184 E HN 0.498 nan 8.360 nan 0.000 0.450 185 Y N -2.493 117.614 120.300 -0.321 0.000 2.481 185 Y HA 0.063 4.411 4.550 -0.338 0.000 0.258 185 Y C 0.866 176.333 175.900 -0.722 0.000 1.103 185 Y CA 0.075 57.823 58.100 -0.586 0.000 1.287 185 Y CB 0.619 38.534 38.460 -0.909 0.000 1.108 185 Y HN 0.099 nan 8.280 nan 0.000 0.529 186 Y N -2.304 118.044 120.300 0.079 0.000 2.723 186 Y HA 0.060 4.411 4.550 -0.331 0.000 0.272 186 Y C 2.056 177.974 175.900 0.030 0.000 1.142 186 Y CA -0.182 57.958 58.100 0.067 0.000 1.217 186 Y CB -0.050 38.451 38.460 0.068 0.000 1.391 186 Y HN -0.178 nan 8.280 nan 0.000 0.479 187 Q N 0.593 120.480 119.800 0.145 0.000 2.049 187 Q HA -0.145 3.997 4.340 -0.329 0.000 0.198 187 Q C 1.014 177.028 176.000 0.023 0.000 0.971 187 Q CA 1.639 57.484 55.803 0.070 0.000 0.833 187 Q CB -0.014 28.753 28.738 0.049 0.000 0.896 187 Q HN 0.352 nan 8.270 nan 0.000 0.434 188 D N 0.366 120.759 120.400 -0.012 0.000 2.264 188 D HA -0.072 4.371 4.640 -0.329 0.000 0.208 188 D C 1.027 177.311 176.300 -0.027 0.000 0.966 188 D CA 1.005 54.984 54.000 -0.036 0.000 0.864 188 D CB -0.145 40.609 40.800 -0.077 0.000 0.933 188 D HN 0.347 nan 8.370 nan 0.000 0.499 189 T N -2.595 111.950 114.554 -0.015 0.000 2.852 189 T HA 0.551 4.704 4.350 -0.329 0.000 0.281 189 T C 0.967 175.679 174.700 0.020 0.000 0.993 189 T CA -0.348 61.755 62.100 0.005 0.000 0.933 189 T CB 1.582 70.457 68.868 0.012 0.000 1.187 189 T HN -0.111 nan 8.240 nan 0.000 0.559 190 A N -0.251 122.589 122.820 0.032 0.000 2.460 190 A HA 0.410 4.532 4.320 -0.329 0.000 0.258 190 A C 1.988 179.547 177.584 -0.041 0.000 1.300 190 A CA -0.411 51.612 52.037 -0.024 0.000 0.913 190 A CB -0.979 17.986 19.000 -0.059 0.000 1.031 190 A HN 0.804 nan 8.150 nan 0.000 0.512 191 L N -0.810 120.470 121.223 0.095 0.000 2.043 191 L HA -0.229 3.913 4.340 -0.329 0.000 0.212 191 L C 2.174 179.127 176.870 0.139 0.000 1.075 191 L CA 1.928 56.893 54.840 0.210 0.000 0.752 191 L CB -0.339 41.867 42.059 0.244 0.000 0.891 191 L HN 0.389 nan 8.230 nan 0.000 0.432 192 D N -0.624 119.817 120.400 0.068 0.000 2.264 192 D HA -0.136 4.307 4.640 -0.329 0.000 0.208 192 D C 2.264 178.556 176.300 -0.013 0.000 0.966 192 D CA 1.113 55.139 54.000 0.043 0.000 0.864 192 D CB 0.176 40.997 40.800 0.035 0.000 0.933 192 D HN 0.307 nan 8.370 nan 0.000 0.499 193 S N -0.959 114.673 115.700 -0.114 0.000 2.399 193 S HA -0.202 4.071 4.470 -0.329 0.000 0.231 193 S C 1.856 176.364 174.600 -0.154 0.000 1.022 193 S CA 0.778 58.880 58.200 -0.163 0.000 0.983 193 S CB -0.579 62.481 63.200 -0.233 0.000 0.803 193 S HN 0.382 nan 8.310 nan 0.000 0.480 194 H N 1.717 120.817 119.070 0.051 0.000 2.321 194 H HA 0.043 4.643 4.556 0.073 0.000 0.300 194 H C 2.476 177.832 175.328 0.048 0.000 1.087 194 H CA 1.674 57.754 56.048 0.054 0.000 1.319 194 H CB -0.490 29.308 29.762 0.060 0.000 1.379 194 H HN 0.455 nan 8.280 nan 0.000 0.501 195 R N 1.336 121.927 120.500 0.151 0.000 2.082 195 R HA -0.174 3.968 4.340 -0.329 0.000 0.234 195 R C 2.444 178.780 176.300 0.060 0.000 1.136 195 R CA 2.159 58.315 56.100 0.093 0.000 0.935 195 R CB -0.058 30.287 30.300 0.075 0.000 0.842 195 R HN 0.558 nan 8.270 nan 0.000 0.430 196 Q N -0.418 119.405 119.800 0.039 0.000 2.230 196 Q HA -0.093 4.049 4.340 -0.329 0.000 0.202 196 Q C 1.995 178.009 176.000 0.025 0.000 0.963 196 Q CA 1.636 57.453 55.803 0.023 0.000 0.866 196 Q CB -0.241 28.503 28.738 0.009 0.000 0.931 196 Q HN 0.251 nan 8.270 nan 0.000 0.452 197 S N 0.790 116.512 115.700 0.036 0.000 2.348 197 S HA -0.136 4.137 4.470 -0.329 0.000 0.221 197 S C 1.887 176.519 174.600 0.053 0.000 1.033 197 S CA 0.876 59.107 58.200 0.052 0.000 1.010 197 S CB -0.156 63.093 63.200 0.081 0.000 0.891 197 S HN 0.352 nan 8.310 nan 0.000 0.442 198 L N 1.105 122.368 121.223 0.068 0.000 2.131 198 L HA 0.119 4.262 4.340 -0.329 0.000 0.210 198 L C 2.293 179.166 176.870 0.004 0.000 1.092 198 L CA 1.144 56.009 54.840 0.042 0.000 0.759 198 L CB -1.301 40.796 42.059 0.064 0.000 0.903 198 L HN 0.362 nan 8.230 nan 0.000 0.435 199 L N -0.613 120.619 121.223 0.015 0.000 2.201 199 L HA -0.138 4.005 4.340 -0.329 0.000 0.212 199 L C 2.320 179.185 176.870 -0.008 0.000 1.105 199 L CA 1.427 56.271 54.840 0.007 0.000 0.775 199 L CB -0.728 41.341 42.059 0.017 0.000 0.913 199 L HN 0.247 nan 8.230 nan 0.000 0.440 200 K N -0.657 119.736 120.400 -0.013 0.000 2.209 200 K HA -0.073 4.050 4.320 -0.329 0.000 0.204 200 K C 0.544 177.119 176.600 -0.042 0.000 1.048 200 K CA 0.306 56.581 56.287 -0.021 0.000 0.940 200 K CB -0.208 32.284 32.500 -0.014 0.000 0.729 200 K HN 0.250 nan 8.250 nan 0.000 0.451 201 L N 1.912 123.091 121.223 -0.072 0.000 2.455 201 L HA 0.022 4.165 4.340 -0.329 0.000 0.272 201 L C -1.627 175.209 176.870 -0.057 0.000 1.174 201 L CA -1.343 53.437 54.840 -0.101 0.000 0.869 201 L CB 0.238 42.196 42.059 -0.169 0.000 1.130 201 L HN -0.126 nan 8.230 nan 0.000 0.474 202 P HA -0.165 nan 4.420 nan 0.000 0.218 202 P C 0.824 178.112 177.300 -0.021 0.000 1.148 202 P CA 1.092 64.176 63.100 -0.027 0.000 0.822 202 P CB 0.284 31.970 31.700 -0.023 0.000 0.784 203 E N -1.384 118.799 120.200 -0.028 0.000 2.427 203 E HA 0.012 4.165 4.350 -0.329 0.000 0.196 203 E C 0.162 176.754 176.600 -0.012 0.000 1.028 203 E CA 0.327 56.716 56.400 -0.018 0.000 0.864 203 E CB -0.157 29.530 29.700 -0.021 0.000 0.813 203 E HN 0.072 nan 8.360 nan 0.000 0.514 204 V N 2.157 122.061 119.914 -0.017 0.000 2.398 204 V HA 0.318 4.241 4.120 -0.329 0.000 0.286 204 V C -0.146 175.952 176.094 0.008 0.000 1.026 204 V CA -0.870 61.427 62.300 -0.005 0.000 0.868 204 V CB 1.367 33.181 31.823 -0.014 0.000 0.982 204 V HN 0.133 nan 8.190 nan 0.000 0.443 205 N N 4.233 122.947 118.700 0.024 0.000 2.405 205 N HA 0.549 5.091 4.740 -0.329 0.000 0.285 205 N C -3.020 172.524 175.510 0.057 0.000 1.262 205 N CA -1.561 51.509 53.050 0.034 0.000 0.773 205 N CB 2.538 41.045 38.487 0.033 0.000 1.490 205 N HN 0.246 nan 8.380 nan 0.000 0.486 206 P HA 0.038 nan 4.420 nan 0.000 0.268 206 P C -1.033 176.339 177.300 0.120 0.000 1.205 206 P CA 0.301 63.444 63.100 0.071 0.000 0.771 206 P CB 0.150 31.870 31.700 0.034 0.000 0.858 207 Y N 3.908 124.213 120.300 0.008 0.000 2.331 207 Y HA 0.490 4.842 4.550 -0.330 0.000 0.338 207 Y C -0.896 175.011 175.900 0.011 0.000 0.992 207 Y CA -1.047 57.059 58.100 0.010 0.000 1.121 207 Y CB 1.226 39.694 38.460 0.013 0.000 1.184 207 Y HN 0.181 nan 8.280 nan 0.000 0.469 208 V N 7.136 126.722 119.914 -0.546 0.000 2.334 208 V HA 0.427 4.350 4.120 -0.329 0.000 0.281 208 V C -0.351 175.268 176.094 -0.792 0.000 1.016 208 V CA -0.301 61.700 62.300 -0.499 0.000 0.832 208 V CB 0.810 32.501 31.823 -0.220 0.000 0.999 208 V HN 0.930 nan 8.190 nan 0.000 0.439 209 S N 7.324 122.608 115.700 -0.693 0.000 2.549 209 S HA 0.293 4.566 4.470 -0.329 0.000 0.286 209 S C -1.215 173.273 174.600 -0.187 0.000 1.314 209 S CA -0.334 57.615 58.200 -0.419 0.000 1.062 209 S CB 1.185 64.363 63.200 -0.037 0.000 0.865 209 S HN 0.826 nan 8.310 nan 0.000 0.498 210 P HA -0.034 nan 4.420 nan 0.000 0.218 210 P C 0.218 177.526 177.300 0.013 0.000 1.148 210 P CA 0.636 63.722 63.100 -0.023 0.000 0.822 210 P CB 0.043 31.755 31.700 0.020 0.000 0.784 211 S N -0.330 115.399 115.700 0.048 0.000 2.448 211 S HA 0.143 4.416 4.470 -0.329 0.000 0.279 211 S C 1.252 175.907 174.600 0.093 0.000 1.195 211 S CA -0.481 57.775 58.200 0.093 0.000 1.051 211 S CB -0.507 62.781 63.200 0.145 0.000 0.948 211 S HN -0.080 nan 8.310 nan 0.000 0.493 212 L N 4.818 126.097 121.223 0.095 0.000 2.191 212 L HA -0.066 4.076 4.340 -0.329 0.000 0.212 212 L C 1.970 178.918 176.870 0.131 0.000 1.103 212 L CA 1.270 56.161 54.840 0.086 0.000 0.769 212 L CB -0.510 41.595 42.059 0.076 0.000 0.908 212 L HN 0.716 nan 8.230 nan 0.000 0.438 213 F N 0.336 120.313 119.950 0.045 0.000 2.146 213 F HA -0.188 4.143 4.527 -0.326 0.000 0.298 213 F C 2.325 178.190 175.800 0.107 0.000 1.096 213 F CA 1.298 59.341 58.000 0.072 0.000 1.275 213 F CB -0.008 39.029 39.000 0.062 0.000 1.008 213 F HN -0.277 nan 8.300 nan 0.000 0.480 214 V N 1.018 121.026 119.914 0.157 0.000 2.287 214 V HA -0.337 3.585 4.120 -0.329 0.000 0.248 214 V C 2.411 178.506 176.094 0.002 0.000 1.053 214 V CA 2.277 64.633 62.300 0.093 0.000 1.027 214 V CB -0.704 31.218 31.823 0.166 0.000 0.646 214 V HN 0.292 nan 8.190 nan 0.000 0.447 215 R N 0.758 121.261 120.500 0.005 0.000 2.105 215 R HA -0.159 3.983 4.340 -0.329 0.000 0.239 215 R C 2.444 178.719 176.300 -0.041 0.000 1.135 215 R CA 1.845 57.935 56.100 -0.017 0.000 0.967 215 R CB -0.508 29.782 30.300 -0.017 0.000 0.861 215 R HN 0.710 nan 8.270 nan 0.000 0.442 216 S N -0.457 115.193 115.700 -0.084 0.000 2.501 216 S HA 0.141 4.413 4.470 -0.329 0.000 0.220 216 S C 1.904 176.433 174.600 -0.118 0.000 0.997 216 S CA 0.376 58.526 58.200 -0.084 0.000 0.919 216 S CB 0.584 63.739 63.200 -0.075 0.000 0.778 216 S HN 0.305 nan 8.310 nan 0.000 0.523 217 A N 1.715 124.378 122.820 -0.263 0.000 2.132 217 A HA 0.449 4.572 4.320 -0.329 0.000 0.213 217 A C 1.120 178.575 177.584 -0.216 0.000 1.154 217 A CA 0.482 52.314 52.037 -0.343 0.000 0.753 217 A CB -0.668 18.105 19.000 -0.379 0.000 0.826 217 A HN 0.772 nan 8.150 nan 0.000 0.469 218 V N -0.412 119.465 119.914 -0.062 0.000 2.732 218 V HA 0.528 4.451 4.120 -0.329 0.000 0.297 218 V C 0.549 176.690 176.094 0.079 0.000 1.060 218 V CA -0.529 61.766 62.300 -0.008 0.000 1.038 218 V CB 0.810 32.630 31.823 -0.005 0.000 1.003 218 V HN 0.508 nan 8.190 nan 0.000 0.481 219 S N 4.097 119.837 115.700 0.066 0.000 2.589 219 S HA 0.311 4.584 4.470 -0.329 0.000 0.265 219 S C -0.979 173.497 174.600 -0.206 0.000 1.342 219 S CA -0.293 57.817 58.200 -0.151 0.000 1.005 219 S CB 0.682 63.740 63.200 -0.237 0.000 0.909 219 S HN 0.840 nan 8.310 nan 0.000 0.555 220 P HA 0.006 nan 4.420 nan 0.000 0.230 220 P C 0.981 178.224 177.300 -0.094 0.000 1.158 220 P CA 1.044 64.028 63.100 -0.193 0.000 0.769 220 P CB -0.542 31.025 31.700 -0.222 0.000 0.807 221 T N -4.189 110.327 114.554 -0.062 0.000 3.069 221 T HA 0.460 4.612 4.350 -0.329 0.000 0.252 221 T C 0.940 175.683 174.700 0.071 0.000 1.053 221 T CA -0.310 61.821 62.100 0.052 0.000 0.964 221 T CB -0.429 68.540 68.868 0.169 0.000 1.005 221 T HN 0.071 nan 8.240 nan 0.000 0.532 222 A N 1.529 124.371 122.820 0.037 0.000 2.565 222 A HA 0.427 4.550 4.320 -0.329 0.000 0.237 222 A C 0.587 178.200 177.584 0.048 0.000 1.053 222 A CA -0.205 51.857 52.037 0.040 0.000 0.755 222 A CB -0.083 18.927 19.000 0.018 0.000 0.980 222 A HN 0.390 nan 8.150 nan 0.000 0.506 223 S N 3.295 119.025 115.700 0.050 0.000 2.411 223 S HA 0.352 4.624 4.470 -0.329 0.000 0.304 223 S C -0.143 174.487 174.600 0.050 0.000 1.098 223 S CA -0.169 58.063 58.200 0.053 0.000 1.068 223 S CB -0.178 63.055 63.200 0.055 0.000 1.032 223 S HN 0.553 nan 8.310 nan 0.000 0.511 224 M N 5.338 124.986 119.600 0.079 0.000 2.060 224 M HA 0.453 4.735 4.480 -0.329 0.000 0.342 224 M C -0.912 175.487 176.300 0.164 0.000 1.031 224 M CA 0.001 55.387 55.300 0.143 0.000 0.981 224 M CB -0.153 32.555 32.600 0.181 0.000 1.376 224 M HN 0.368 nan 8.290 nan 0.000 0.397 225 L N 2.017 123.305 121.223 0.107 0.000 2.371 225 L HA 0.655 4.797 4.340 -0.329 0.000 0.262 225 L C -0.142 176.751 176.870 0.038 0.000 1.006 225 L CA -0.779 54.110 54.840 0.081 0.000 0.818 225 L CB 3.093 45.176 42.059 0.041 0.000 1.354 225 L HN 0.516 nan 8.230 nan 0.000 0.415 226 K N 2.906 123.344 120.400 0.063 0.000 2.413 226 K HA 0.626 4.749 4.320 -0.329 0.000 0.257 226 K C -1.522 175.089 176.600 0.019 0.000 0.946 226 K CA -0.467 55.843 56.287 0.037 0.000 0.823 226 K CB 1.481 34.048 32.500 0.111 0.000 1.109 226 K HN 0.534 nan 8.250 nan 0.000 0.427 227 I N 3.249 123.818 120.570 -0.003 0.000 2.378 227 I HA 0.143 4.116 4.170 -0.329 0.000 0.291 227 I C -0.334 175.783 176.117 -0.000 0.000 0.992 227 I CA -1.047 60.251 61.300 -0.003 0.000 1.154 227 I CB 1.576 39.571 38.000 -0.009 0.000 1.315 227 I HN 0.485 nan 8.210 nan 0.000 0.448 228 D N 5.146 125.547 120.400 0.002 0.000 2.531 228 D HA 0.109 4.552 4.640 -0.329 0.000 0.239 228 D C 0.617 176.917 176.300 0.001 0.000 1.144 228 D CA 0.349 54.351 54.000 0.003 0.000 0.869 228 D CB 1.357 42.158 40.800 0.002 0.000 1.160 228 D HN 0.714 nan 8.370 nan 0.000 0.484 229 A N 1.950 124.772 122.820 0.002 0.000 2.469 229 A HA 0.283 4.405 4.320 -0.329 0.000 0.245 229 A C 1.755 179.340 177.584 0.003 0.000 1.221 229 A CA 0.506 52.544 52.037 0.001 0.000 0.946 229 A CB -0.159 18.841 19.000 0.000 0.000 1.049 229 A HN 0.497 nan 8.150 nan 0.000 0.529 230 E N 1.177 121.379 120.200 0.004 0.000 2.072 230 E HA -0.127 4.026 4.350 -0.329 0.000 0.191 230 E C 0.547 177.149 176.600 0.003 0.000 0.985 230 E CA 1.328 57.730 56.400 0.004 0.000 0.801 230 E CB -0.724 28.979 29.700 0.004 0.000 0.750 230 E HN 0.773 nan 8.360 nan 0.000 0.452 231 E N 0.623 120.824 120.200 0.002 0.000 1.865 231 E HA 0.361 4.513 4.350 -0.329 0.000 0.269 231 E C 0.462 177.063 176.600 0.002 0.000 1.177 231 E CA 0.173 56.575 56.400 0.002 0.000 0.932 231 E CB 1.285 30.986 29.700 0.002 0.000 1.066 231 E HN 0.458 nan 8.360 nan 0.000 0.405 232 E N 3.041 123.242 120.200 0.002 0.000 2.085 232 E HA -0.274 3.879 4.350 -0.329 0.000 0.194 232 E C 1.857 178.457 176.600 0.001 0.000 0.994 232 E CA 2.105 58.506 56.400 0.001 0.000 0.801 232 E CB -0.117 29.583 29.700 -0.000 0.000 0.743 232 E HN 0.672 nan 8.360 nan 0.000 0.453 233 D N -0.079 120.322 120.400 0.002 0.000 2.219 233 D HA -0.137 4.305 4.640 -0.329 0.000 0.205 233 D C 1.926 178.231 176.300 0.008 0.000 0.970 233 D CA 1.513 55.515 54.000 0.003 0.000 0.851 233 D CB -0.516 40.285 40.800 0.003 0.000 0.943 233 D HN 0.068 nan 8.370 nan 0.000 0.488 234 K N -0.283 120.122 120.400 0.008 0.000 2.062 234 K HA 0.065 4.187 4.320 -0.329 0.000 0.205 234 K C 1.949 178.556 176.600 0.013 0.000 1.051 234 K CA 0.740 57.033 56.287 0.011 0.000 0.941 234 K CB -0.525 31.978 32.500 0.005 0.000 0.719 234 K HN 0.312 nan 8.250 nan 0.000 0.440 235 L N 1.254 122.482 121.223 0.007 0.000 2.012 235 L HA -0.134 4.009 4.340 -0.329 0.000 0.210 235 L C 1.705 178.581 176.870 0.010 0.000 1.073 235 L CA 1.921 56.765 54.840 0.006 0.000 0.748 235 L CB -0.754 41.305 42.059 0.001 0.000 0.891 235 L HN 0.165 nan 8.230 nan 0.000 0.431 236 E N 0.025 120.228 120.200 0.006 0.000 2.097 236 E HA -0.296 3.856 4.350 -0.329 0.000 0.196 236 E C 2.143 178.753 176.600 0.016 0.000 1.000 236 E CA 1.663 58.065 56.400 0.004 0.000 0.804 236 E CB -0.303 29.395 29.700 -0.002 0.000 0.740 236 E HN 0.715 nan 8.360 nan 0.000 0.454 237 E N -0.148 120.070 120.200 0.029 0.000 2.051 237 E HA -0.166 3.987 4.350 -0.329 0.000 0.192 237 E C 1.900 178.564 176.600 0.106 0.000 0.991 237 E CA 0.965 57.397 56.400 0.054 0.000 0.799 237 E CB -0.025 29.709 29.700 0.056 0.000 0.748 237 E HN 0.102 nan 8.360 nan 0.000 0.449 238 I N 1.329 121.958 120.570 0.099 0.000 2.163 238 I HA -0.293 3.679 4.170 -0.329 0.000 0.243 238 I C 2.478 178.666 176.117 0.119 0.000 1.085 238 I CA 1.260 62.636 61.300 0.128 0.000 1.347 238 I CB -1.170 36.854 38.000 0.041 0.000 1.044 238 I HN 0.317 nan 8.210 nan 0.000 0.408 239 L N -0.069 121.188 121.223 0.056 0.000 2.027 239 L HA -0.203 3.939 4.340 -0.329 0.000 0.206 239 L C 2.833 179.715 176.870 0.019 0.000 1.074 239 L CA 1.382 56.239 54.840 0.028 0.000 0.745 239 L CB -0.584 41.474 42.059 -0.000 0.000 0.898 239 L HN 0.234 nan 8.230 nan 0.000 0.433 240 R N 0.190 120.698 120.500 0.013 0.000 2.062 240 R HA -0.157 3.985 4.340 -0.329 0.000 0.231 240 R C 1.577 177.856 176.300 -0.035 0.000 1.136 240 R CA 2.033 58.126 56.100 -0.011 0.000 0.948 240 R CB -0.054 30.239 30.300 -0.011 0.000 0.845 240 R HN 0.270 nan 8.270 nan 0.000 0.430 241 D N -1.199 119.171 120.400 -0.049 0.000 2.346 241 D HA 0.004 4.446 4.640 -0.329 0.000 0.206 241 D C 1.254 177.302 176.300 -0.420 0.000 1.001 241 D CA 0.830 54.700 54.000 -0.217 0.000 0.871 241 D CB 0.301 40.949 40.800 -0.254 0.000 0.943 241 D HN 0.436 nan 8.370 nan 0.000 0.518 242 H N -1.045 118.031 119.070 0.010 0.000 2.258 242 H HA 0.190 4.546 4.556 -0.334 0.000 0.250 242 H C 2.105 177.443 175.328 0.017 0.000 0.908 242 H CA 0.181 56.240 56.048 0.019 0.000 1.096 242 H CB 0.498 30.272 29.762 0.020 0.000 1.422 242 H HN -0.121 nan 8.280 nan 0.000 0.469 243 V N 1.177 121.167 119.914 0.126 0.000 2.307 243 V HA -0.200 3.722 4.120 -0.329 0.000 0.245 243 V C 2.490 178.599 176.094 0.024 0.000 1.045 243 V CA 1.788 64.124 62.300 0.061 0.000 1.024 243 V CB -0.531 31.314 31.823 0.037 0.000 0.651 243 V HN 0.269 nan 8.190 nan 0.000 0.449 244 S N 0.146 115.852 115.700 0.010 0.000 2.369 244 S HA -0.164 4.108 4.470 -0.329 0.000 0.225 244 S C 0.105 174.700 174.600 -0.009 0.000 1.043 244 S CA 2.453 60.649 58.200 -0.006 0.000 1.074 244 S CB -1.352 61.838 63.200 -0.017 0.000 0.962 244 S HN 0.483 nan 8.310 nan 0.000 0.433 245 P HA -0.048 nan 4.420 nan 0.000 0.215 245 P C 1.401 178.688 177.300 -0.021 0.000 1.153 245 P CA 1.528 64.620 63.100 -0.013 0.000 0.853 245 P CB -0.145 31.543 31.700 -0.019 0.000 0.788 246 A N -0.004 122.807 122.820 -0.014 0.000 1.877 246 A HA -0.120 4.002 4.320 -0.329 0.000 0.216 246 A C 2.346 179.823 177.584 -0.179 0.000 1.186 246 A CA 2.218 54.191 52.037 -0.106 0.000 0.620 246 A CB -1.635 17.369 19.000 0.008 0.000 0.822 246 A HN 0.194 nan 8.150 nan 0.000 0.443 247 A N -0.276 122.510 122.820 -0.057 0.000 1.902 247 A HA -0.147 3.975 4.320 -0.329 0.000 0.217 247 A C 2.101 179.708 177.584 0.037 0.000 1.181 247 A CA 1.800 53.840 52.037 0.005 0.000 0.623 247 A CB -0.408 18.614 19.000 0.036 0.000 0.818 247 A HN 0.549 nan 8.150 nan 0.000 0.443 248 K N -0.444 119.957 120.400 0.002 0.000 2.148 248 K HA -0.106 4.016 4.320 -0.329 0.000 0.204 248 K C 1.925 178.515 176.600 -0.017 0.000 1.050 248 K CA 1.430 57.718 56.287 0.002 0.000 0.942 248 K CB -0.100 32.399 32.500 -0.001 0.000 0.724 248 K HN 0.606 nan 8.250 nan 0.000 0.446 249 E N 0.301 120.459 120.200 -0.070 0.000 2.107 249 E HA -0.117 4.036 4.350 -0.329 0.000 0.191 249 E C 1.972 178.527 176.600 -0.074 0.000 0.982 249 E CA 0.773 57.128 56.400 -0.076 0.000 0.809 249 E CB 0.181 29.830 29.700 -0.086 0.000 0.756 249 E HN 0.011 nan 8.360 nan 0.000 0.459 250 V N 1.509 121.335 119.914 -0.146 0.000 2.343 250 V HA -0.240 3.683 4.120 -0.329 0.000 0.247 250 V C 2.296 178.497 176.094 0.178 0.000 1.051 250 V CA 1.286 63.608 62.300 0.037 0.000 1.036 250 V CB -0.373 31.481 31.823 0.051 0.000 0.654 250 V HN 0.261 nan 8.190 nan 0.000 0.451 251 L N 0.499 121.808 121.223 0.143 0.000 2.042 251 L HA -0.178 3.965 4.340 -0.329 0.000 0.210 251 L C 2.344 179.214 176.870 0.001 0.000 1.076 251 L CA 2.234 57.025 54.840 -0.081 0.000 0.749 251 L CB -0.818 41.117 42.059 -0.206 0.000 0.893 251 L HN 0.353 nan 8.230 nan 0.000 0.432 252 E N -0.830 119.383 120.200 0.021 0.000 2.077 252 E HA -0.169 3.984 4.350 -0.329 0.000 0.193 252 E C 2.134 178.761 176.600 0.044 0.000 0.989 252 E CA 1.621 58.034 56.400 0.022 0.000 0.800 252 E CB -0.334 29.378 29.700 0.021 0.000 0.746 252 E HN 0.364 nan 8.360 nan 0.000 0.452 253 V N -0.283 119.682 119.914 0.084 0.000 2.343 253 V HA -0.220 3.702 4.120 -0.329 0.000 0.247 253 V C 1.923 178.085 176.094 0.113 0.000 1.051 253 V CA 1.921 64.277 62.300 0.094 0.000 1.036 253 V CB -0.634 31.263 31.823 0.123 0.000 0.654 253 V HN 0.494 nan 8.190 nan 0.000 0.451 254 W N 0.335 121.611 121.300 -0.041 0.000 2.379 254 W HA -0.126 4.320 4.660 -0.357 0.000 0.307 254 W C 2.214 178.672 176.519 -0.101 0.000 1.200 254 W CA 1.526 58.829 57.345 -0.070 0.000 1.297 254 W CB -0.349 29.058 29.460 -0.087 0.000 1.140 254 W HN 0.124 nan 8.180 nan 0.000 0.507 255 L N 0.242 121.442 121.223 -0.039 0.000 2.042 255 L HA -0.223 3.919 4.340 -0.329 0.000 0.210 255 L C 2.413 179.158 176.870 -0.209 0.000 1.076 255 L CA 1.548 56.269 54.840 -0.199 0.000 0.749 255 L CB -0.666 41.348 42.059 -0.075 0.000 0.893 255 L HN -0.034 nan 8.230 nan 0.000 0.432 256 E N -0.946 119.185 120.200 -0.115 0.000 2.340 256 E HA -0.060 4.093 4.350 -0.329 0.000 0.194 256 E C 1.909 178.454 176.600 -0.091 0.000 0.996 256 E CA 0.447 56.791 56.400 -0.092 0.000 0.869 256 E CB 0.354 30.025 29.700 -0.048 0.000 0.835 256 E HN 0.207 nan 8.360 nan 0.000 0.493 257 R N -0.827 119.623 120.500 -0.083 0.000 2.316 257 R HA 0.180 4.322 4.340 -0.329 0.000 0.201 257 R C 1.733 178.013 176.300 -0.034 0.000 0.888 257 R CA 0.496 56.573 56.100 -0.038 0.000 1.041 257 R CB -0.008 30.298 30.300 0.009 0.000 1.115 257 R HN 0.066 nan 8.270 nan 0.000 0.559 258 C N -1.788 117.402 119.300 -0.183 0.000 2.406 258 C HA 0.281 4.543 4.460 -0.329 0.000 0.343 258 C C 2.204 176.938 174.990 -0.426 0.000 1.397 258 C CA -0.169 58.673 59.018 -0.294 0.000 2.069 258 C CB -0.245 27.274 27.740 -0.368 0.000 2.374 258 C HN 0.155 nan 8.230 nan 0.000 0.545 259 V N 1.291 120.809 119.914 -0.660 0.000 2.283 259 V HA 0.074 3.996 4.120 -0.329 0.000 0.243 259 V C 1.622 177.540 176.094 -0.293 0.000 1.039 259 V CA 2.178 64.143 62.300 -0.558 0.000 1.016 259 V CB -1.303 30.083 31.823 -0.729 0.000 0.650 259 V HN 0.664 nan 8.190 nan 0.000 0.449 260 K N 1.785 122.042 120.400 -0.239 0.000 5.275 260 K HA -0.272 3.851 4.320 -0.329 0.000 0.346 260 K C 1.330 177.867 176.600 -0.106 0.000 0.796 260 K CA 1.146 57.348 56.287 -0.142 0.000 1.003 260 K CB -1.918 30.518 32.500 -0.106 0.000 1.951 260 K HN 0.780 nan 8.250 nan 0.000 0.372 261 E N 2.262 122.405 120.200 -0.095 0.000 2.033 261 E HA -0.359 3.794 4.350 -0.329 0.000 0.199 261 E C 1.720 178.289 176.600 -0.052 0.000 1.011 261 E CA 2.308 58.667 56.400 -0.068 0.000 0.815 261 E CB -0.500 29.165 29.700 -0.059 0.000 0.755 261 E HN 1.162 nan 8.360 nan 0.000 0.451 262 E N 0.926 121.098 120.200 -0.048 0.000 3.432 262 E HA -0.365 3.787 4.350 -0.329 0.000 0.197 262 E C 0.554 177.135 176.600 -0.031 0.000 1.070 262 E CA 2.082 58.459 56.400 -0.038 0.000 1.936 262 E CB -1.069 28.607 29.700 -0.040 0.000 1.801 262 E HN 0.497 nan 8.360 nan 0.000 0.324 263 E N 0.412 120.594 120.200 -0.030 0.000 2.768 263 E HA 0.130 4.282 4.350 -0.329 0.000 0.290 263 E C -0.765 175.822 176.600 -0.022 0.000 1.100 263 E CA -0.102 56.284 56.400 -0.023 0.000 0.768 263 E CB 1.032 30.720 29.700 -0.019 0.000 1.501 263 E HN 0.270 nan 8.360 nan 0.000 0.384 264 E N 1.007 121.193 120.200 -0.023 0.000 2.338 264 E HA -0.142 4.011 4.350 -0.329 0.000 0.197 264 E C 1.779 178.371 176.600 -0.013 0.000 1.007 264 E CA 1.131 57.518 56.400 -0.023 0.000 0.849 264 E CB -0.137 29.548 29.700 -0.026 0.000 0.774 264 E HN 0.402 nan 8.360 nan 0.000 0.506 265 K N 1.146 121.540 120.400 -0.010 0.000 2.632 265 K HA 0.089 4.211 4.320 -0.329 0.000 0.196 265 K C 0.726 177.326 176.600 0.000 0.000 1.023 265 K CA 0.219 56.504 56.287 -0.004 0.000 1.098 265 K CB -1.292 31.205 32.500 -0.004 0.000 0.862 265 K HN 0.213 nan 8.250 nan 0.000 0.504 266 I N 1.568 122.139 120.570 0.001 0.000 2.573 266 I HA 0.076 4.049 4.170 -0.329 0.000 0.295 266 I C -0.320 175.807 176.117 0.016 0.000 1.141 266 I CA -0.676 60.630 61.300 0.009 0.000 1.364 266 I CB 0.062 38.070 38.000 0.013 0.000 1.447 266 I HN 0.057 nan 8.210 nan 0.000 0.571 267 V N 8.123 128.047 119.914 0.016 0.000 2.461 267 V HA 0.181 4.103 4.120 -0.329 0.000 0.275 267 V C 0.355 176.465 176.094 0.026 0.000 1.047 267 V CA -0.715 61.596 62.300 0.018 0.000 0.955 267 V CB 1.093 32.924 31.823 0.014 0.000 0.988 267 V HN 0.414 nan 8.190 nan 0.000 0.471 268 V N 5.211 125.144 119.914 0.031 0.000 2.470 268 V HA 0.304 4.226 4.120 -0.329 0.000 0.276 268 V C 1.289 177.403 176.094 0.033 0.000 1.040 268 V CA 0.094 62.418 62.300 0.039 0.000 1.008 268 V CB 0.784 32.635 31.823 0.045 0.000 0.990 268 V HN 1.046 nan 8.190 nan 0.000 0.477 269 G N 3.982 112.802 108.800 0.034 0.000 2.562 269 G HA2 0.050 3.813 3.960 -0.329 0.000 0.233 269 G HA3 0.050 3.813 3.960 -0.329 0.000 0.233 269 G C 0.875 175.792 174.900 0.028 0.000 1.266 269 G CA -0.299 44.819 45.100 0.029 0.000 0.852 269 G HN 0.770 nan 8.290 nan 0.000 0.581 270 E N 1.760 121.974 120.200 0.023 0.000 2.033 270 E HA -0.217 3.935 4.350 -0.329 0.000 0.199 270 E C 2.785 179.399 176.600 0.023 0.000 1.011 270 E CA 1.967 58.380 56.400 0.022 0.000 0.815 270 E CB -0.786 28.925 29.700 0.018 0.000 0.755 270 E HN 0.795 nan 8.360 nan 0.000 0.451 271 E N 1.557 121.771 120.200 0.023 0.000 2.072 271 E HA -0.212 3.941 4.350 -0.329 0.000 0.191 271 E C 1.854 178.469 176.600 0.026 0.000 0.985 271 E CA 1.547 57.961 56.400 0.023 0.000 0.801 271 E CB -0.689 29.024 29.700 0.021 0.000 0.750 271 E HN 0.499 nan 8.360 nan 0.000 0.452 272 E N -0.179 120.040 120.200 0.030 0.000 2.051 272 E HA -0.249 3.903 4.350 -0.329 0.000 0.192 272 E C 2.451 179.073 176.600 0.036 0.000 0.991 272 E CA 1.281 57.702 56.400 0.035 0.000 0.799 272 E CB -0.117 29.611 29.700 0.047 0.000 0.748 272 E HN 0.460 nan 8.360 nan 0.000 0.449 273 R N -0.109 120.412 120.500 0.036 0.000 2.081 273 R HA -0.141 4.002 4.340 -0.329 0.000 0.235 273 R C 2.402 178.723 176.300 0.034 0.000 1.131 273 R CA 1.813 57.935 56.100 0.036 0.000 0.960 273 R CB -0.134 30.186 30.300 0.033 0.000 0.856 273 R HN 0.286 nan 8.270 nan 0.000 0.436 274 M N 0.409 120.027 119.600 0.030 0.000 2.175 274 M HA -0.145 4.138 4.480 -0.329 0.000 0.264 274 M C 2.317 178.635 176.300 0.030 0.000 1.063 274 M CA 1.383 56.700 55.300 0.029 0.000 1.119 274 M CB -0.311 32.303 32.600 0.025 0.000 1.377 274 M HN 0.207 nan 8.290 nan 0.000 0.415 275 E N 1.518 121.734 120.200 0.027 0.000 2.058 275 E HA -0.210 3.943 4.350 -0.329 0.000 0.194 275 E C 1.864 178.480 176.600 0.026 0.000 0.997 275 E CA 1.544 57.959 56.400 0.024 0.000 0.801 275 E CB -0.346 29.364 29.700 0.015 0.000 0.746 275 E HN 0.527 nan 8.360 nan 0.000 0.450 276 L N 0.527 121.767 121.223 0.028 0.000 2.012 276 L HA -0.205 3.937 4.340 -0.329 0.000 0.210 276 L C 2.873 179.774 176.870 0.051 0.000 1.073 276 L CA 1.821 56.681 54.840 0.034 0.000 0.748 276 L CB -0.498 41.585 42.059 0.041 0.000 0.891 276 L HN 0.171 nan 8.230 nan 0.000 0.431 277 E N 0.320 120.550 120.200 0.051 0.000 2.058 277 E HA -0.222 3.931 4.350 -0.329 0.000 0.194 277 E C 2.308 178.947 176.600 0.065 0.000 0.997 277 E CA 1.479 57.914 56.400 0.058 0.000 0.801 277 E CB 0.022 29.749 29.700 0.046 0.000 0.746 277 E HN 0.205 nan 8.360 nan 0.000 0.450 278 R N -0.387 120.146 120.500 0.055 0.000 2.073 278 R HA -0.079 4.064 4.340 -0.329 0.000 0.234 278 R C 2.663 179.011 176.300 0.079 0.000 1.134 278 R CA 1.553 57.688 56.100 0.058 0.000 0.952 278 R CB -0.303 30.024 30.300 0.045 0.000 0.850 278 R HN 0.106 nan 8.270 nan 0.000 0.433 279 R N 0.697 121.242 120.500 0.076 0.000 2.066 279 R HA -0.135 4.008 4.340 -0.329 0.000 0.232 279 R C 1.521 177.914 176.300 0.155 0.000 1.131 279 R CA 1.841 57.998 56.100 0.096 0.000 0.955 279 R CB -0.089 30.238 30.300 0.045 0.000 0.851 279 R HN 0.128 nan 8.270 nan 0.000 0.432 280 D N 0.326 120.812 120.400 0.143 0.000 2.116 280 D HA -0.186 4.257 4.640 -0.329 0.000 0.193 280 D C 1.727 178.181 176.300 0.255 0.000 0.998 280 D CA 1.407 55.535 54.000 0.213 0.000 0.836 280 D CB -0.036 40.863 40.800 0.164 0.000 0.951 280 D HN 0.114 nan 8.370 nan 0.000 0.449 281 K N 0.131 120.633 120.400 0.169 0.000 2.026 281 K HA -0.072 4.051 4.320 -0.329 0.000 0.208 281 K C 2.171 178.849 176.600 0.129 0.000 1.048 281 K CA 1.143 57.508 56.287 0.130 0.000 0.929 281 K CB -0.279 32.270 32.500 0.081 0.000 0.713 281 K HN -0.049 nan 8.250 nan 0.000 0.439 282 S N -0.308 115.479 115.700 0.145 0.000 2.368 282 S HA -0.183 4.089 4.470 -0.329 0.000 0.225 282 S C 1.814 176.545 174.600 0.218 0.000 1.030 282 S CA 1.304 59.588 58.200 0.140 0.000 0.999 282 S CB -0.464 62.826 63.200 0.151 0.000 0.844 282 S HN 0.409 nan 8.310 nan 0.000 0.459 283 F N 2.100 122.182 119.950 0.221 0.000 2.095 283 F HA -0.093 4.238 4.527 -0.326 0.000 0.298 283 F C 2.363 178.338 175.800 0.290 0.000 1.104 283 F CA 1.809 60.021 58.000 0.354 0.000 1.232 283 F CB -0.235 38.925 39.000 0.267 0.000 0.987 283 F HN 0.134 nan 8.300 nan 0.000 0.475 284 R N -0.088 120.462 120.500 0.084 0.000 2.062 284 R HA -0.147 3.996 4.340 -0.329 0.000 0.231 284 R C 2.417 178.623 176.300 -0.156 0.000 1.136 284 R CA 1.611 57.713 56.100 0.003 0.000 0.948 284 R CB -0.589 29.884 30.300 0.288 0.000 0.845 284 R HN 0.265 nan 8.270 nan 0.000 0.430 285 R N 1.174 121.616 120.500 -0.096 0.000 2.096 285 R HA -0.160 3.982 4.340 -0.329 0.000 0.240 285 R C 2.186 178.348 176.300 -0.230 0.000 1.139 285 R CA 1.575 57.586 56.100 -0.148 0.000 0.952 285 R CB -0.023 30.221 30.300 -0.093 0.000 0.854 285 R HN -0.048 nan 8.270 nan 0.000 0.436 286 K N 0.006 120.237 120.400 -0.282 0.000 2.057 286 K HA -0.039 4.083 4.320 -0.329 0.000 0.206 286 K C 2.063 178.407 176.600 -0.426 0.000 1.050 286 K CA 1.735 57.753 56.287 -0.447 0.000 0.935 286 K CB -0.081 31.937 32.500 -0.805 0.000 0.715 286 K HN 0.197 nan 8.250 nan 0.000 0.439 287 S N 1.383 116.836 115.700 -0.412 0.000 2.368 287 S HA -0.103 4.170 4.470 -0.329 0.000 0.225 287 S C 2.091 176.524 174.600 -0.279 0.000 1.030 287 S CA 1.145 59.151 58.200 -0.323 0.000 0.999 287 S CB -0.199 62.718 63.200 -0.472 0.000 0.844 287 S HN 0.248 nan 8.310 nan 0.000 0.459 288 I N 2.126 122.488 120.570 -0.346 0.000 2.202 288 I HA -0.212 3.761 4.170 -0.329 0.000 0.242 288 I C 2.786 178.745 176.117 -0.265 0.000 1.091 288 I CA 1.428 62.510 61.300 -0.364 0.000 1.368 288 I CB -0.477 37.263 38.000 -0.433 0.000 1.058 288 I HN 0.466 nan 8.210 nan 0.000 0.410 289 E N 0.483 120.545 120.200 -0.230 0.000 2.204 289 E HA -0.226 3.927 4.350 -0.329 0.000 0.194 289 E C 1.131 177.648 176.600 -0.138 0.000 0.989 289 E CA 1.272 57.568 56.400 -0.174 0.000 0.824 289 E CB -0.261 29.341 29.700 -0.164 0.000 0.756 289 E HN 0.458 nan 8.360 nan 0.000 0.477 290 D N 1.230 121.540 120.400 -0.149 0.000 2.137 290 D HA -0.064 4.378 4.640 -0.329 0.000 0.202 290 D C 1.360 177.637 176.300 -0.037 0.000 0.970 290 D CA 0.978 54.926 54.000 -0.087 0.000 0.837 290 D CB -0.000 40.751 40.800 -0.081 0.000 0.981 290 D HN 0.201 nan 8.370 nan 0.000 0.475 291 D N -0.722 119.645 120.400 -0.055 0.000 2.388 291 D HA 0.056 4.498 4.640 -0.329 0.000 0.208 291 D C 1.859 178.155 176.300 -0.006 0.000 1.035 291 D CA 0.022 54.025 54.000 0.003 0.000 0.875 291 D CB 1.090 41.900 40.800 0.017 0.000 0.984 291 D HN 0.121 nan 8.370 nan 0.000 0.508 292 L N 0.695 121.829 121.223 -0.147 0.000 2.453 292 L HA 0.052 4.194 4.340 -0.329 0.000 0.190 292 L C 1.673 178.483 176.870 -0.100 0.000 1.093 292 L CA 0.686 55.349 54.840 -0.295 0.000 0.834 292 L CB -0.365 41.358 42.059 -0.560 0.000 1.090 292 L HN -0.184 nan 8.230 nan 0.000 0.489 293 D N 0.484 120.816 120.400 -0.113 0.000 2.149 293 D HA -0.157 4.285 4.640 -0.329 0.000 0.198 293 D C 2.016 178.317 176.300 0.002 0.000 0.990 293 D CA 1.216 55.182 54.000 -0.057 0.000 0.839 293 D CB 0.199 40.948 40.800 -0.085 0.000 0.948 293 D HN 0.103 nan 8.370 nan 0.000 0.460 294 L N -0.182 121.043 121.223 0.004 0.000 2.558 294 L HA 0.019 4.161 4.340 -0.329 0.000 0.225 294 L C 1.540 178.445 176.870 0.059 0.000 1.128 294 L CA 0.984 55.836 54.840 0.021 0.000 0.868 294 L CB 0.161 42.222 42.059 0.003 0.000 1.006 294 L HN -0.124 nan 8.230 nan 0.000 0.454 295 Q N -3.354 116.522 119.800 0.127 0.000 2.459 295 Q HA 0.210 4.353 4.340 -0.329 0.000 0.260 295 Q C 1.745 177.884 176.000 0.232 0.000 0.828 295 Q CA 0.243 56.145 55.803 0.166 0.000 0.987 295 Q CB -0.052 28.812 28.738 0.211 0.000 1.216 295 Q HN 0.224 nan 8.270 nan 0.000 0.558 296 F N 1.307 121.301 119.950 0.074 0.000 2.146 296 F HA -0.056 4.273 4.527 -0.330 0.000 0.298 296 F C -0.815 175.086 175.800 0.167 0.000 1.096 296 F CA 0.783 58.906 58.000 0.204 0.000 1.275 296 F CB -0.581 38.563 39.000 0.241 0.000 1.008 296 F HN 0.112 nan 8.300 nan 0.000 0.480 297 P HA -0.182 nan 4.420 nan 0.000 0.216 297 P C 1.322 178.654 177.300 0.052 0.000 1.150 297 P CA 1.503 64.683 63.100 0.133 0.000 0.837 297 P CB -0.133 31.618 31.700 0.085 0.000 0.786 298 R N -0.882 119.624 120.500 0.010 0.000 2.075 298 R HA -0.007 4.135 4.340 -0.329 0.000 0.232 298 R C 2.237 178.443 176.300 -0.157 0.000 1.126 298 R CA 1.524 57.591 56.100 -0.055 0.000 0.963 298 R CB -0.511 29.760 30.300 -0.049 0.000 0.858 298 R HN 0.170 nan 8.270 nan 0.000 0.435 299 M N -1.173 118.241 119.600 -0.310 0.000 2.156 299 M HA -0.065 4.217 4.480 -0.329 0.000 0.264 299 M C 0.936 176.803 176.300 -0.721 0.000 1.067 299 M CA 1.666 56.553 55.300 -0.689 0.000 1.131 299 M CB 0.208 32.066 32.600 -1.237 0.000 1.368 299 M HN 0.116 nan 8.290 nan 0.000 0.416 300 F N -0.542 119.375 119.950 -0.056 0.000 2.728 300 F HA 0.424 4.753 4.527 -0.330 0.000 0.314 300 F C 1.092 176.903 175.800 0.019 0.000 1.094 300 F CA -0.044 57.955 58.000 -0.002 0.000 1.217 300 F CB 0.393 39.416 39.000 0.038 0.000 1.056 300 F HN 0.203 nan 8.300 nan 0.000 0.577 301 G N 1.185 110.062 108.800 0.128 0.000 2.716 301 G HA2 -0.189 3.573 3.960 -0.329 0.000 0.686 301 G HA3 -0.189 3.573 3.960 -0.329 0.000 0.686 301 G C 0.438 175.399 174.900 0.102 0.000 1.337 301 G CA -0.501 44.654 45.100 0.091 0.000 0.829 301 G HN 0.123 nan 8.290 nan 0.000 0.599 302 E N 0.206 120.444 120.200 0.063 0.000 2.118 302 E HA -0.163 3.989 4.350 -0.329 0.000 0.195 302 E C 2.066 178.690 176.600 0.039 0.000 0.992 302 E CA 1.519 57.949 56.400 0.050 0.000 0.804 302 E CB 0.017 29.733 29.700 0.027 0.000 0.741 302 E HN 0.711 nan 8.360 nan 0.000 0.458 303 E N 0.763 120.983 120.200 0.032 0.000 2.006 303 E HA -0.131 4.021 4.350 -0.329 0.000 0.192 303 E C 2.322 178.920 176.600 -0.003 0.000 0.993 303 E CA 1.018 57.424 56.400 0.010 0.000 0.808 303 E CB 0.064 29.771 29.700 0.012 0.000 0.764 303 E HN 0.018 nan 8.360 nan 0.000 0.449 304 V N 1.075 121.001 119.914 0.019 0.000 2.282 304 V HA -0.286 3.636 4.120 -0.329 0.000 0.249 304 V C 2.648 178.691 176.094 -0.086 0.000 1.057 304 V CA 2.112 64.396 62.300 -0.028 0.000 1.032 304 V CB -0.791 31.069 31.823 0.061 0.000 0.645 304 V HN 0.297 nan 8.190 nan 0.000 0.447 305 S N 0.353 116.081 115.700 0.047 0.000 2.370 305 S HA -0.220 4.052 4.470 -0.329 0.000 0.226 305 S C 2.290 176.900 174.600 0.016 0.000 1.033 305 S CA 2.220 60.487 58.200 0.112 0.000 1.011 305 S CB -0.427 62.912 63.200 0.231 0.000 0.852 305 S HN 0.836 nan 8.310 nan 0.000 0.457 306 S N 1.069 116.765 115.700 -0.006 0.000 2.402 306 S HA -0.050 4.223 4.470 -0.329 0.000 0.229 306 S C 2.032 176.601 174.600 -0.050 0.000 1.021 306 S CA 0.979 59.165 58.200 -0.024 0.000 0.974 306 S CB -0.604 62.582 63.200 -0.024 0.000 0.800 306 S HN 0.646 nan 8.310 nan 0.000 0.484 307 R N 0.644 121.088 120.500 -0.093 0.000 2.066 307 R HA -0.005 4.138 4.340 -0.329 0.000 0.232 307 R C 2.077 178.286 176.300 -0.152 0.000 1.131 307 R CA 1.645 57.671 56.100 -0.124 0.000 0.955 307 R CB -0.513 29.701 30.300 -0.144 0.000 0.851 307 R HN 0.395 nan 8.270 nan 0.000 0.432 308 V N 0.218 119.972 119.914 -0.266 0.000 2.283 308 V HA -0.180 3.743 4.120 -0.329 0.000 0.243 308 V C 2.371 178.316 176.094 -0.247 0.000 1.039 308 V CA 1.458 63.530 62.300 -0.379 0.000 1.016 308 V CB -0.191 31.179 31.823 -0.756 0.000 0.650 308 V HN 0.181 nan 8.190 nan 0.000 0.449 309 V N 0.040 119.835 119.914 -0.200 0.000 2.392 309 V HA -0.344 3.578 4.120 -0.329 0.000 0.249 309 V C 2.389 178.371 176.094 -0.188 0.000 1.059 309 V CA 2.618 64.776 62.300 -0.237 0.000 1.051 309 V CB -0.927 30.785 31.823 -0.186 0.000 0.658 309 V HN 0.738 nan 8.190 nan 0.000 0.455 310 H N 0.383 119.342 119.070 -0.184 0.000 2.353 310 H HA -0.099 4.260 4.556 -0.329 0.000 0.300 310 H C 2.155 177.389 175.328 -0.156 0.000 1.090 310 H CA 1.867 57.823 56.048 -0.152 0.000 1.327 310 H CB -0.122 29.567 29.762 -0.122 0.000 1.383 310 H HN 0.378 nan 8.280 nan 0.000 0.508 311 A N 0.380 123.158 122.820 -0.070 0.000 1.898 311 A HA -0.076 4.046 4.320 -0.329 0.000 0.216 311 A C 2.478 179.956 177.584 -0.177 0.000 1.181 311 A CA 1.491 53.465 52.037 -0.105 0.000 0.620 311 A CB -0.698 18.246 19.000 -0.094 0.000 0.819 311 A HN 0.500 nan 8.150 nan 0.000 0.442 312 I N -0.487 119.957 120.570 -0.209 0.000 2.226 312 I HA -0.266 3.706 4.170 -0.329 0.000 0.245 312 I C 2.483 178.452 176.117 -0.247 0.000 1.100 312 I CA 1.501 62.664 61.300 -0.228 0.000 1.374 312 I CB -0.212 37.576 38.000 -0.353 0.000 1.057 312 I HN 0.269 nan 8.210 nan 0.000 0.413 313 K N 0.420 120.632 120.400 -0.313 0.000 2.057 313 K HA -0.256 3.867 4.320 -0.329 0.000 0.207 313 K C 2.064 178.526 176.600 -0.229 0.000 1.049 313 K CA 1.689 57.803 56.287 -0.288 0.000 0.931 313 K CB -0.216 32.091 32.500 -0.320 0.000 0.714 313 K HN 0.365 nan 8.250 nan 0.000 0.440 314 E N 0.968 120.991 120.200 -0.295 0.000 2.033 314 E HA -0.254 3.898 4.350 -0.329 0.000 0.199 314 E C 1.961 178.439 176.600 -0.203 0.000 1.011 314 E CA 1.454 57.710 56.400 -0.240 0.000 0.815 314 E CB -0.147 29.417 29.700 -0.226 0.000 0.755 314 E HN 0.289 nan 8.360 nan 0.000 0.451 315 A N 0.131 122.801 122.820 -0.250 0.000 1.940 315 A HA -0.155 3.968 4.320 -0.329 0.000 0.219 315 A C 1.887 179.092 177.584 -0.631 0.000 1.176 315 A CA 1.432 53.185 52.037 -0.473 0.000 0.631 315 A CB -0.822 17.816 19.000 -0.604 0.000 0.814 315 A HN 0.406 nan 8.150 nan 0.000 0.446 316 F N -0.489 119.121 119.950 -0.567 0.000 2.661 316 F HA 0.274 4.604 4.527 -0.329 0.000 0.298 316 F C 1.891 177.598 175.800 -0.155 0.000 1.137 316 F CA 0.452 58.254 58.000 -0.330 0.000 1.454 316 F CB -0.428 38.414 39.000 -0.264 0.000 1.103 316 F HN 0.371 nan 8.300 nan 0.000 0.577 317 G N 1.086 109.870 108.800 -0.027 0.000 2.272 317 G HA2 -0.183 3.579 3.960 -0.329 0.000 0.280 317 G HA3 -0.183 3.579 3.960 -0.329 0.000 0.280 317 G C -0.174 174.716 174.900 -0.016 0.000 1.067 317 G CA 0.180 45.263 45.100 -0.029 0.000 0.902 317 G HN 0.418 nan 8.290 nan 0.000 0.500 318 V N -1.927 117.962 119.914 -0.041 0.000 2.350 318 V HA 0.887 4.809 4.120 -0.329 0.000 0.276 318 V C 0.363 176.413 176.094 -0.073 0.000 1.028 318 V CA -1.246 61.026 62.300 -0.047 0.000 0.860 318 V CB 1.796 33.587 31.823 -0.054 0.000 0.990 318 V HN 0.435 nan 8.190 nan 0.000 0.453 319 L N 0.000 121.194 121.223 -0.048 0.000 2.949 319 L HA 0.000 4.143 4.340 -0.329 0.000 0.249 319 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 319 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502