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 2b4v_1_A DATA FIRST_RESID 30 DATA SEQUENCE NPSPDHYAVW GKAIXAENNR RVGPEHXFRT AIRAQQQLQG LADKWTPDAK DATA SEQUENCE VYCCGSXVTY GQXERGSDLD LACXFDDPYP SHEVQAKRTD KLRTVIKRYV DATA SEQUENCE PHYLRNNLLG LTEARTPVVK LRFANDEKVA RARYTPLSEE EDRKARTALL DATA SEQUENCE DVRNQCVGDN DVEYIAEKXG RDNVEGIRVD RTTYGCRIAI QCTSKEQXIE DATA SEQUENCE AIGFFPDGKI XTRGXREDYT RDVLDVRFVP EXFXYRWDIS FVGYGVKNSY DATA SEQUENCE LIRHYLHNGP VAARHTAXAV KAWGKATNXX XXXGAXLTSY AVTVXFIYYL DATA SEQUENCE LVTRQVLWVD PWSLPHPAHL PRYPDFSPLY DCDPTELGRL LHGFFIFYAH DATA SEQUENCE HFDYEREVVS LNRNRRSYRS DIGWNFPQNK KGTFSYNFCI EDPYEDVGTG DATA SEQUENCE GLNLVRHLHP AKFQLVKQEF LRAAQCXERF LPTNAPEKSI LG 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.449 175.510 -0.102 0.000 1.280 30 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 30 N CB 0.000 38.496 38.487 0.015 0.000 1.341 31 P HA 0.425 nan 4.420 nan 0.000 0.271 31 P C 0.370 177.587 177.300 -0.138 0.000 1.218 31 P CA -0.176 62.702 63.100 -0.369 0.000 0.780 31 P CB 0.714 31.927 31.700 -0.811 0.000 0.901 32 S N 2.115 117.761 115.700 -0.090 0.000 2.593 32 S HA 0.193 4.662 4.470 -0.001 0.000 0.269 32 S C -1.699 172.984 174.600 0.138 0.000 1.334 32 S CA -0.882 57.343 58.200 0.040 0.000 1.015 32 S CB 0.322 63.549 63.200 0.045 0.000 0.912 32 S HN 0.222 nan 8.310 nan 0.000 0.541 33 P HA -0.112 nan 4.420 nan 0.000 0.216 33 P C 0.678 178.103 177.300 0.208 0.000 1.153 33 P CA 1.298 64.539 63.100 0.235 0.000 0.858 33 P CB -0.067 31.722 31.700 0.148 0.000 0.789 34 D N -2.299 118.182 120.400 0.135 0.000 2.144 34 D HA -0.194 4.445 4.640 -0.001 0.000 0.199 34 D C 1.894 178.258 176.300 0.106 0.000 0.984 34 D CA 1.009 55.072 54.000 0.105 0.000 0.834 34 D CB -0.962 39.879 40.800 0.068 0.000 0.955 34 D HN 0.324 nan 8.370 nan 0.000 0.465 35 H N -0.354 118.712 119.070 -0.006 0.000 2.319 35 H HA -0.187 4.368 4.556 -0.002 0.000 0.299 35 H C 1.693 177.046 175.328 0.041 0.000 1.092 35 H CA 1.440 57.454 56.048 -0.056 0.000 1.302 35 H CB -0.128 29.503 29.762 -0.217 0.000 1.373 35 H HN 0.210 nan 8.280 nan 0.000 0.497 36 Y N 0.380 120.847 120.300 0.280 0.000 2.293 36 Y HA -0.063 4.486 4.550 -0.002 0.000 0.291 36 Y C 2.939 178.955 175.900 0.193 0.000 1.137 36 Y CA 0.964 59.210 58.100 0.244 0.000 1.202 36 Y CB -0.729 37.827 38.460 0.160 0.000 0.990 36 Y HN 0.304 nan 8.280 nan 0.000 0.537 37 A N -0.423 122.552 122.820 0.258 0.000 1.933 37 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 37 A C 2.406 180.048 177.584 0.096 0.000 1.175 37 A CA 1.887 54.017 52.037 0.155 0.000 0.628 37 A CB -1.144 17.918 19.000 0.104 0.000 0.814 37 A HN 0.242 nan 8.150 nan 0.000 0.444 38 V N -2.209 117.725 119.914 0.033 0.000 2.343 38 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 38 V C 2.242 178.271 176.094 -0.108 0.000 1.051 38 V CA 1.813 64.060 62.300 -0.088 0.000 1.036 38 V CB -1.104 30.596 31.823 -0.206 0.000 0.654 38 V HN 0.784 nan 8.190 nan 0.000 0.451 39 W N 0.740 122.014 121.300 -0.043 0.000 2.335 39 W HA -0.094 4.565 4.660 -0.002 0.000 0.311 39 W C 2.584 179.130 176.519 0.045 0.000 1.213 39 W CA 1.695 59.054 57.345 0.024 0.000 1.274 39 W CB -1.010 28.509 29.460 0.097 0.000 1.148 39 W HN 0.289 nan 8.180 nan 0.000 0.498 40 G N 0.217 109.184 108.800 0.278 0.000 2.446 40 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 40 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 40 G C 1.487 176.420 174.900 0.056 0.000 1.168 40 G CA 1.190 46.382 45.100 0.153 0.000 0.771 40 G HN 0.190 nan 8.290 nan 0.000 0.551 41 K N 0.577 120.994 120.400 0.029 0.000 2.057 41 K HA -0.019 4.301 4.320 -0.001 0.000 0.207 41 K C 2.960 179.549 176.600 -0.019 0.000 1.049 41 K CA 1.082 57.361 56.287 -0.014 0.000 0.931 41 K CB -0.260 32.226 32.500 -0.023 0.000 0.714 41 K HN 0.286 nan 8.250 nan 0.000 0.440 42 A N 1.599 124.407 122.820 -0.020 0.000 1.898 42 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 42 A C 1.461 179.070 177.584 0.041 0.000 1.181 42 A CA 0.766 52.787 52.037 -0.026 0.000 0.620 42 A CB -0.424 18.507 19.000 -0.116 0.000 0.819 42 A HN 0.123 nan 8.150 nan 0.000 0.442 46 E N 1.593 121.830 120.200 0.062 0.000 2.077 46 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 46 E C 1.406 178.062 176.600 0.093 0.000 0.989 46 E CA 1.494 57.942 56.400 0.080 0.000 0.800 46 E CB -0.325 29.432 29.700 0.096 0.000 0.746 46 E HN 0.608 nan 8.360 nan 0.000 0.452 47 N N 1.165 119.930 118.700 0.108 0.000 2.104 47 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 47 N C 1.554 177.126 175.510 0.103 0.000 1.024 47 N CA 1.094 54.211 53.050 0.113 0.000 0.853 47 N CB -0.658 37.954 38.487 0.209 0.000 1.008 47 N HN 0.240 nan 8.380 nan 0.000 0.424 48 N N 0.222 118.994 118.700 0.121 0.000 2.244 48 N HA -0.052 4.687 4.740 -0.001 0.000 0.183 48 N C 1.744 177.314 175.510 0.100 0.000 1.016 48 N CA 0.439 53.554 53.050 0.107 0.000 0.866 48 N CB 0.041 38.590 38.487 0.104 0.000 0.980 48 N HN 0.228 nan 8.380 nan 0.000 0.430 49 R N 0.948 121.504 120.500 0.094 0.000 2.092 49 R HA 0.035 4.374 4.340 -0.001 0.000 0.231 49 R C 2.194 178.565 176.300 0.118 0.000 1.119 49 R CA 1.033 57.192 56.100 0.099 0.000 0.970 49 R CB 0.038 30.387 30.300 0.082 0.000 0.864 49 R HN 0.111 nan 8.270 nan 0.000 0.440 50 R N 0.563 121.129 120.500 0.110 0.000 2.090 50 R HA -0.029 4.310 4.340 -0.001 0.000 0.228 50 R C 0.391 176.767 176.300 0.127 0.000 1.110 50 R CA 1.090 57.259 56.100 0.116 0.000 0.973 50 R CB -0.049 30.311 30.300 0.101 0.000 0.869 50 R HN 0.176 nan 8.270 nan 0.000 0.440 51 V N -0.483 119.500 119.914 0.115 0.000 2.686 51 V HA 0.530 4.650 4.120 -0.001 0.000 0.295 51 V C 0.562 176.745 176.094 0.150 0.000 1.055 51 V CA -0.563 61.812 62.300 0.125 0.000 1.050 51 V CB 1.222 33.102 31.823 0.096 0.000 0.984 51 V HN 0.210 nan 8.190 nan 0.000 0.482 52 G N 3.795 112.677 108.800 0.138 0.000 2.616 52 G HA2 0.585 4.544 3.960 -0.001 0.000 0.268 52 G HA3 0.585 4.544 3.960 -0.001 0.000 0.268 52 G C -2.201 172.795 174.900 0.161 0.000 1.213 52 G CA -1.076 44.091 45.100 0.111 0.000 0.926 52 G HN 0.829 nan 8.290 nan 0.000 0.523 53 P HA 0.126 nan 4.420 nan 0.000 0.275 53 P C 0.614 177.982 177.300 0.114 0.000 1.266 53 P CA -0.332 62.864 63.100 0.160 0.000 0.793 53 P CB 1.265 33.069 31.700 0.175 0.000 1.074 54 E N -0.470 119.720 120.200 -0.016 0.000 2.130 54 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 54 E C 0.800 177.318 176.600 -0.137 0.000 0.998 54 E CA 0.902 57.068 56.400 -0.390 0.000 0.806 54 E CB -0.287 28.985 29.700 -0.714 0.000 0.738 54 E HN 0.517 nan 8.360 nan 0.000 0.459 58 R N 0.904 121.421 120.500 0.029 0.000 2.081 58 R HA -0.059 4.280 4.340 -0.001 0.000 0.235 58 R C 2.013 178.199 176.300 -0.189 0.000 1.131 58 R CA 2.113 58.166 56.100 -0.080 0.000 0.960 58 R CB -1.682 28.569 30.300 -0.082 0.000 0.856 58 R HN 0.592 nan 8.270 nan 0.000 0.436 59 T N -0.847 113.557 114.554 -0.249 0.000 2.821 59 T HA -0.003 4.346 4.350 -0.001 0.000 0.267 59 T C 2.116 176.758 174.700 -0.097 0.000 1.046 59 T CA 1.179 63.192 62.100 -0.145 0.000 1.139 59 T CB -0.220 68.602 68.868 -0.075 0.000 0.871 59 T HN 0.211 nan 8.240 nan 0.000 0.454 60 A N 1.915 124.560 122.820 -0.293 0.000 1.902 60 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 60 A C 2.419 179.799 177.584 -0.339 0.000 1.181 60 A CA 1.242 52.973 52.037 -0.511 0.000 0.623 60 A CB -0.700 17.881 19.000 -0.699 0.000 0.818 60 A HN 0.486 nan 8.150 nan 0.000 0.443 61 I N -0.422 119.955 120.570 -0.322 0.000 2.226 61 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 61 I C 2.536 178.582 176.117 -0.119 0.000 1.100 61 I CA 1.828 63.017 61.300 -0.185 0.000 1.374 61 I CB -1.099 36.782 38.000 -0.198 0.000 1.057 61 I HN 0.349 nan 8.210 nan 0.000 0.413 62 R N 1.618 122.033 120.500 -0.142 0.000 2.096 62 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 62 R C 2.312 178.547 176.300 -0.108 0.000 1.127 62 R CA 1.758 57.787 56.100 -0.119 0.000 0.968 62 R CB -0.602 29.638 30.300 -0.100 0.000 0.861 62 R HN 0.322 nan 8.270 nan 0.000 0.440 63 A N 0.302 123.064 122.820 -0.098 0.000 1.883 63 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 63 A C 2.159 179.628 177.584 -0.191 0.000 1.186 63 A CA 1.754 53.725 52.037 -0.110 0.000 0.624 63 A CB -0.782 18.209 19.000 -0.016 0.000 0.822 63 A HN 0.600 nan 8.150 nan 0.000 0.444 64 Q N -0.710 118.989 119.800 -0.167 0.000 2.096 64 Q HA -0.275 4.064 4.340 -0.001 0.000 0.204 64 Q C 2.242 178.191 176.000 -0.085 0.000 0.982 64 Q CA 1.943 57.647 55.803 -0.165 0.000 0.850 64 Q CB -0.186 28.491 28.738 -0.101 0.000 0.901 64 Q HN 0.807 nan 8.270 nan 0.000 0.422 65 Q N -0.212 119.587 119.800 -0.002 0.000 2.084 65 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 65 Q C 2.130 178.067 176.000 -0.105 0.000 0.978 65 Q CA 1.706 57.492 55.803 -0.028 0.000 0.844 65 Q CB -0.005 28.671 28.738 -0.103 0.000 0.898 65 Q HN 0.502 nan 8.270 nan 0.000 0.426 66 Q N 0.224 119.937 119.800 -0.145 0.000 2.079 66 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 66 Q C 2.089 177.968 176.000 -0.201 0.000 0.974 66 Q CA 0.957 56.655 55.803 -0.175 0.000 0.840 66 Q CB -0.014 28.601 28.738 -0.204 0.000 0.898 66 Q HN 0.367 nan 8.270 nan 0.000 0.430 67 L N 0.306 121.376 121.223 -0.254 0.000 2.141 67 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 67 L C 2.534 179.278 176.870 -0.209 0.000 1.094 67 L CA 0.858 55.516 54.840 -0.305 0.000 0.763 67 L CB -0.247 41.504 42.059 -0.513 0.000 0.908 67 L HN 0.241 nan 8.230 nan 0.000 0.437 68 Q N 0.577 120.273 119.800 -0.172 0.000 2.084 68 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 68 Q C 2.137 178.074 176.000 -0.105 0.000 0.978 68 Q CA 2.016 57.743 55.803 -0.127 0.000 0.844 68 Q CB -0.630 28.050 28.738 -0.097 0.000 0.898 68 Q HN 0.379 nan 8.270 nan 0.000 0.426 69 G N 0.604 109.333 108.800 -0.119 0.000 2.440 69 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 69 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 69 G C 1.336 176.154 174.900 -0.136 0.000 1.154 69 G CA 1.109 46.136 45.100 -0.122 0.000 0.767 69 G HN 0.396 nan 8.290 nan 0.000 0.552 70 L N 0.442 121.571 121.223 -0.157 0.000 2.072 70 L HA 0.029 4.368 4.340 -0.001 0.000 0.205 70 L C 3.408 180.275 176.870 -0.005 0.000 1.079 70 L CA 0.868 55.616 54.840 -0.153 0.000 0.752 70 L CB -0.538 41.431 42.059 -0.150 0.000 0.906 70 L HN 0.303 nan 8.230 nan 0.000 0.436 71 A N 0.078 122.915 122.820 0.028 0.000 1.940 71 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 71 A C 1.868 179.549 177.584 0.161 0.000 1.176 71 A CA 1.974 54.115 52.037 0.174 0.000 0.631 71 A CB -0.512 18.552 19.000 0.107 0.000 0.814 71 A HN 0.349 nan 8.150 nan 0.000 0.446 72 D N -0.198 120.224 120.400 0.036 0.000 2.218 72 D HA -0.114 4.525 4.640 -0.001 0.000 0.204 72 D C 1.856 178.183 176.300 0.045 0.000 0.976 72 D CA 1.222 55.226 54.000 0.007 0.000 0.853 72 D CB -0.189 40.590 40.800 -0.036 0.000 0.939 72 D HN 0.553 nan 8.370 nan 0.000 0.481 73 K N -0.557 119.885 120.400 0.070 0.000 2.155 73 K HA -0.118 4.201 4.320 -0.001 0.000 0.203 73 K C 1.950 178.677 176.600 0.211 0.000 1.052 73 K CA 0.517 56.865 56.287 0.101 0.000 0.948 73 K CB -0.016 32.524 32.500 0.065 0.000 0.728 73 K HN 0.186 nan 8.250 nan 0.000 0.448 74 W N 2.105 123.436 121.300 0.052 0.000 2.380 74 W HA -0.071 4.588 4.660 -0.002 0.000 0.317 74 W C 0.394 176.966 176.519 0.089 0.000 1.196 74 W CA 1.474 58.868 57.345 0.083 0.000 1.307 74 W CB -0.165 29.364 29.460 0.115 0.000 1.157 74 W HN -0.129 nan 8.180 nan 0.000 0.483 75 T N -0.008 114.521 114.554 -0.043 0.000 3.291 75 T HA 0.205 4.554 4.350 -0.001 0.000 0.344 75 T C -2.121 172.524 174.700 -0.093 0.000 1.293 75 T CA -1.035 60.961 62.100 -0.173 0.000 1.108 75 T CB 1.540 70.170 68.868 -0.396 0.000 1.231 75 T HN -0.192 nan 8.240 nan 0.000 0.474 76 P HA 0.040 nan 4.420 nan 0.000 0.225 76 P C 0.632 177.878 177.300 -0.090 0.000 1.148 76 P CA 0.792 63.853 63.100 -0.065 0.000 0.779 76 P CB 0.236 31.907 31.700 -0.048 0.000 0.780 77 D N 0.290 120.646 120.400 -0.074 0.000 2.312 77 D HA 0.019 4.658 4.640 -0.001 0.000 0.211 77 D C 1.046 177.160 176.300 -0.311 0.000 0.964 77 D CA 0.439 54.396 54.000 -0.072 0.000 0.877 77 D CB -0.382 40.483 40.800 0.108 0.000 0.924 77 D HN 0.138 nan 8.370 nan 0.000 0.515 78 A N 1.060 123.622 122.820 -0.430 0.000 2.492 78 A HA 0.176 4.495 4.320 -0.001 0.000 0.254 78 A C 0.241 177.573 177.584 -0.420 0.000 1.091 78 A CA 0.233 51.829 52.037 -0.736 0.000 0.768 78 A CB 0.194 18.977 19.000 -0.362 0.000 1.028 78 A HN -0.060 nan 8.150 nan 0.000 0.498 79 K N 2.358 122.504 120.400 -0.423 0.000 2.450 79 K HA 0.475 4.794 4.320 -0.001 0.000 0.257 79 K C -1.328 175.152 176.600 -0.200 0.000 0.953 79 K CA -0.583 55.541 56.287 -0.272 0.000 0.844 79 K CB 2.189 34.568 32.500 -0.201 0.000 1.103 79 K HN 0.415 nan 8.250 nan 0.000 0.429 80 V N 4.239 123.990 119.914 -0.272 0.000 2.432 80 V HA 0.282 4.401 4.120 -0.001 0.000 0.275 80 V C -0.676 175.173 176.094 -0.409 0.000 1.043 80 V CA -0.543 61.608 62.300 -0.248 0.000 0.925 80 V CB -0.007 31.660 31.823 -0.259 0.000 0.985 80 V HN 0.581 nan 8.190 nan 0.000 0.466 81 Y N 2.451 122.549 120.300 -0.338 0.000 2.446 81 Y HA 0.492 5.041 4.550 -0.001 0.000 0.338 81 Y C 0.488 176.198 175.900 -0.316 0.000 1.055 81 Y CA -0.446 57.450 58.100 -0.339 0.000 1.101 81 Y CB 1.693 40.017 38.460 -0.227 0.000 1.221 81 Y HN 0.667 nan 8.280 nan 0.000 0.460 82 C N 3.719 122.916 119.300 -0.172 0.000 2.463 82 C HA 0.747 5.206 4.460 -0.001 0.000 0.380 82 C C 0.407 175.358 174.990 -0.064 0.000 1.264 82 C CA -0.577 58.349 59.018 -0.154 0.000 2.161 82 C CB -1.922 25.704 27.740 -0.190 0.000 2.515 82 C HN 0.971 nan 8.230 nan 0.000 0.565 83 C N 4.371 123.606 119.300 -0.108 0.000 3.308 83 C HA 1.039 5.498 4.460 -0.001 0.000 0.360 83 C C 0.695 175.589 174.990 -0.159 0.000 1.695 83 C CA 0.196 59.135 59.018 -0.131 0.000 1.366 83 C CB 0.568 28.242 27.740 -0.110 0.000 2.121 83 C HN 2.187 nan 8.230 nan 0.000 0.442 84 G N 1.252 109.942 108.800 -0.183 0.000 2.593 84 G HA2 0.192 4.151 3.960 -0.001 0.000 0.237 84 G HA3 0.192 4.151 3.960 -0.001 0.000 0.237 84 G C -0.040 174.721 174.900 -0.231 0.000 1.312 84 G CA 0.477 45.466 45.100 -0.184 0.000 0.896 84 G HN 2.513 nan 8.290 nan 0.000 0.574 88 T N -1.018 113.393 114.554 -0.237 0.000 2.788 88 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 88 T C 1.565 176.295 174.700 0.050 0.000 1.044 88 T CA 2.383 64.385 62.100 -0.163 0.000 1.139 88 T CB -0.315 68.387 68.868 -0.275 0.000 0.867 88 T HN 0.468 nan 8.240 nan 0.000 0.454 89 Y N 1.314 121.620 120.300 0.010 0.000 2.507 89 Y HA 0.496 5.045 4.550 -0.001 0.000 0.263 89 Y C 2.171 178.044 175.900 -0.045 0.000 1.093 89 Y CA -1.011 57.084 58.100 -0.009 0.000 1.285 89 Y CB -0.594 37.861 38.460 -0.009 0.000 1.115 89 Y HN 0.400 nan 8.280 nan 0.000 0.533 90 G N 0.803 109.700 108.800 0.161 0.000 2.249 90 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.273 90 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.273 90 G C 0.011 174.870 174.900 -0.067 0.000 1.036 90 G CA 0.514 45.657 45.100 0.071 0.000 0.824 90 G HN 0.289 nan 8.290 nan 0.000 0.504 94 R N 0.368 120.941 120.500 0.122 0.000 2.585 94 R HA 0.246 4.585 4.340 -0.001 0.000 0.275 94 R C 1.108 177.484 176.300 0.127 0.000 1.018 94 R CA 1.550 57.724 56.100 0.122 0.000 1.072 94 R CB 0.123 30.529 30.300 0.176 0.000 0.953 94 R HN 0.877 nan 8.270 nan 0.000 0.419 95 G N 1.431 110.308 108.800 0.128 0.000 2.162 95 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.260 95 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.260 95 G C 0.140 175.107 174.900 0.111 0.000 0.976 95 G CA 0.522 45.692 45.100 0.117 0.000 0.655 95 G HN 0.724 nan 8.290 nan 0.000 0.533 96 S N -0.234 115.536 115.700 0.118 0.000 2.693 96 S HA 0.704 5.173 4.470 -0.001 0.000 0.276 96 S C -0.230 174.434 174.600 0.107 0.000 1.192 96 S CA -0.388 57.870 58.200 0.097 0.000 0.994 96 S CB 2.051 65.300 63.200 0.082 0.000 1.012 96 S HN 0.155 nan 8.310 nan 0.000 0.550 97 D N 0.412 120.859 120.400 0.078 0.000 2.388 97 D HA 0.457 5.096 4.640 -0.001 0.000 0.254 97 D C -0.101 176.223 176.300 0.040 0.000 1.111 97 D CA -0.466 53.586 54.000 0.087 0.000 0.993 97 D CB 0.492 41.334 40.800 0.070 0.000 1.118 97 D HN 0.500 nan 8.370 nan 0.000 0.502 98 L N 0.475 121.742 121.223 0.074 0.000 2.334 98 L HA 0.337 4.676 4.340 -0.001 0.000 0.277 98 L C 0.123 177.015 176.870 0.038 0.000 1.075 98 L CA -0.647 54.196 54.840 0.005 0.000 0.804 98 L CB 0.824 42.882 42.059 -0.002 0.000 1.174 98 L HN 0.201 nan 8.230 nan 0.000 0.438 99 D N 3.616 123.995 120.400 -0.035 0.000 2.471 99 D HA 0.575 5.214 4.640 -0.001 0.000 0.245 99 D C -1.043 175.209 176.300 -0.081 0.000 1.116 99 D CA -0.182 53.794 54.000 -0.040 0.000 0.853 99 D CB 1.060 41.821 40.800 -0.064 0.000 1.123 99 D HN 0.313 nan 8.370 nan 0.000 0.540 100 L N 1.482 122.657 121.223 -0.080 0.000 2.333 100 L HA 0.919 5.258 4.340 -0.001 0.000 0.263 100 L C -0.266 176.513 176.870 -0.151 0.000 1.014 100 L CA -1.267 53.492 54.840 -0.134 0.000 0.820 100 L CB 2.072 44.018 42.059 -0.187 0.000 1.352 100 L HN 0.392 nan 8.230 nan 0.000 0.421 101 A N 0.356 123.085 122.820 -0.152 0.000 2.393 101 A HA 0.693 5.012 4.320 -0.001 0.000 0.306 101 A C -1.020 176.463 177.584 -0.169 0.000 1.050 101 A CA -0.459 51.465 52.037 -0.188 0.000 0.724 101 A CB 1.685 20.592 19.000 -0.156 0.000 1.248 101 A HN 0.785 nan 8.150 nan 0.000 0.424 105 D N 0.069 120.545 120.400 0.126 0.000 2.084 105 D HA -0.077 4.562 4.640 -0.001 0.000 0.196 105 D C 0.198 176.469 176.300 -0.048 0.000 0.985 105 D CA 1.675 55.680 54.000 0.008 0.000 0.826 105 D CB -0.315 40.493 40.800 0.012 0.000 0.978 105 D HN 0.293 nan 8.370 nan 0.000 0.456 106 D N 0.641 121.020 120.400 -0.035 0.000 2.365 106 D HA 0.069 4.708 4.640 -0.001 0.000 0.237 106 D C -1.815 174.370 176.300 -0.192 0.000 1.190 106 D CA -1.892 52.054 54.000 -0.090 0.000 0.867 106 D CB 1.547 42.332 40.800 -0.025 0.000 1.050 106 D HN -0.027 nan 8.370 nan 0.000 0.491 107 P HA 0.017 nan 4.420 nan 0.000 0.249 107 P C -0.534 176.249 177.300 -0.862 0.000 1.229 107 P CA 0.248 62.905 63.100 -0.738 0.000 0.788 107 P CB -0.049 30.993 31.700 -1.097 0.000 1.072 108 Y N 1.116 121.345 120.300 -0.120 0.000 2.480 108 Y HA 0.349 4.897 4.550 -0.002 0.000 0.356 108 Y C -1.919 174.002 175.900 0.036 0.000 0.922 108 Y CA -3.592 54.452 58.100 -0.094 0.000 1.146 108 Y CB -0.408 37.989 38.460 -0.105 0.000 1.185 108 Y HN 0.022 nan 8.280 nan 0.000 0.624 109 P HA 0.088 nan 4.420 nan 0.000 0.271 109 P C 0.363 177.758 177.300 0.158 0.000 1.233 109 P CA -0.025 63.147 63.100 0.121 0.000 0.789 109 P CB 1.171 32.925 31.700 0.089 0.000 0.951 110 S N -0.376 115.401 115.700 0.127 0.000 2.580 110 S HA -0.064 4.405 4.470 -0.001 0.000 0.266 110 S C 1.418 176.114 174.600 0.159 0.000 1.354 110 S CA -0.145 58.144 58.200 0.148 0.000 1.008 110 S CB -0.096 63.173 63.200 0.114 0.000 0.898 110 S HN 0.593 nan 8.310 nan 0.000 0.555 111 H N 0.835 119.968 119.070 0.105 0.000 2.387 111 H HA -0.142 4.413 4.556 -0.002 0.000 0.299 111 H C 1.991 177.360 175.328 0.068 0.000 1.099 111 H CA 2.348 58.456 56.048 0.100 0.000 1.315 111 H CB -0.243 29.576 29.762 0.094 0.000 1.380 111 H HN 0.965 nan 8.280 nan 0.000 0.513 112 E N 0.124 120.421 120.200 0.162 0.000 2.051 112 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 112 E C 2.395 178.991 176.600 -0.007 0.000 0.991 112 E CA 1.430 57.881 56.400 0.084 0.000 0.799 112 E CB 0.115 29.865 29.700 0.084 0.000 0.748 112 E HN 0.279 nan 8.360 nan 0.000 0.449 113 V N 1.196 121.108 119.914 -0.004 0.000 2.427 113 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 113 V C 2.417 178.449 176.094 -0.103 0.000 1.051 113 V CA 1.998 64.271 62.300 -0.044 0.000 1.048 113 V CB -0.536 31.275 31.823 -0.021 0.000 0.666 113 V HN 0.321 nan 8.190 nan 0.000 0.456 114 Q N -0.188 119.565 119.800 -0.079 0.000 2.084 114 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 114 Q C 2.417 178.287 176.000 -0.216 0.000 0.978 114 Q CA 1.839 57.581 55.803 -0.102 0.000 0.844 114 Q CB -0.406 28.331 28.738 -0.003 0.000 0.898 114 Q HN 0.685 nan 8.270 nan 0.000 0.426 115 A N 1.263 123.951 122.820 -0.219 0.000 1.898 115 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 115 A C 1.892 179.381 177.584 -0.159 0.000 1.181 115 A CA 1.452 53.384 52.037 -0.176 0.000 0.620 115 A CB -0.233 18.689 19.000 -0.130 0.000 0.819 115 A HN 0.166 nan 8.150 nan 0.000 0.442 116 K N -0.583 119.725 120.400 -0.153 0.000 2.057 116 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 116 K C 2.279 178.742 176.600 -0.228 0.000 1.050 116 K CA 1.363 57.567 56.287 -0.138 0.000 0.935 116 K CB -0.168 32.281 32.500 -0.084 0.000 0.715 116 K HN 0.364 nan 8.250 nan 0.000 0.439 117 R N 0.163 120.441 120.500 -0.369 0.000 2.096 117 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 117 R C 2.293 178.065 176.300 -0.879 0.000 1.127 117 R CA 1.538 57.260 56.100 -0.632 0.000 0.968 117 R CB -0.383 29.377 30.300 -0.900 0.000 0.861 117 R HN 0.182 nan 8.270 nan 0.000 0.440 118 T N 1.054 115.213 114.554 -0.659 0.000 2.674 118 T HA -0.145 4.204 4.350 -0.001 0.000 0.265 118 T C 1.192 175.811 174.700 -0.135 0.000 1.039 118 T CA 1.606 63.618 62.100 -0.147 0.000 1.150 118 T CB -0.306 68.585 68.868 0.040 0.000 0.864 118 T HN 0.227 nan 8.240 nan 0.000 0.427 119 D N 1.109 121.414 120.400 -0.159 0.000 2.104 119 D HA -0.078 4.561 4.640 -0.001 0.000 0.194 119 D C 2.221 178.408 176.300 -0.188 0.000 0.994 119 D CA 1.182 55.107 54.000 -0.125 0.000 0.830 119 D CB -0.178 40.565 40.800 -0.094 0.000 0.959 119 D HN 0.411 nan 8.370 nan 0.000 0.452 120 K N -0.038 120.176 120.400 -0.309 0.000 2.057 120 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 120 K C 2.100 178.298 176.600 -0.670 0.000 1.050 120 K CA 0.427 56.451 56.287 -0.437 0.000 0.935 120 K CB -0.175 32.060 32.500 -0.442 0.000 0.715 120 K HN 0.033 nan 8.250 nan 0.000 0.439 121 L N 1.599 122.328 121.223 -0.823 0.000 2.109 121 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 121 L C 2.351 179.118 176.870 -0.172 0.000 1.086 121 L CA 1.462 55.938 54.840 -0.607 0.000 0.760 121 L CB -0.352 41.500 42.059 -0.344 0.000 0.910 121 L HN 0.038 nan 8.230 nan 0.000 0.437 122 R N -1.154 119.295 120.500 -0.084 0.000 2.081 122 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 122 R C 1.956 178.264 176.300 0.012 0.000 1.131 122 R CA 1.979 58.093 56.100 0.023 0.000 0.960 122 R CB -0.407 29.909 30.300 0.027 0.000 0.856 122 R HN 0.395 nan 8.270 nan 0.000 0.436 123 T N 0.459 114.986 114.554 -0.046 0.000 2.788 123 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 123 T C 1.816 176.536 174.700 0.032 0.000 1.044 123 T CA 1.410 63.501 62.100 -0.015 0.000 1.139 123 T CB -0.096 68.747 68.868 -0.041 0.000 0.867 123 T HN 0.045 nan 8.240 nan 0.000 0.454 124 V N 1.316 121.239 119.914 0.015 0.000 2.307 124 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 124 V C 2.372 178.611 176.094 0.242 0.000 1.045 124 V CA 1.441 63.816 62.300 0.126 0.000 1.024 124 V CB -0.530 31.351 31.823 0.097 0.000 0.651 124 V HN 0.487 nan 8.190 nan 0.000 0.449 125 I N 0.792 121.478 120.570 0.192 0.000 2.315 125 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 125 I C 2.604 178.897 176.117 0.295 0.000 1.117 125 I CA 1.780 63.246 61.300 0.276 0.000 1.404 125 I CB -0.553 37.605 38.000 0.264 0.000 1.071 125 I HN 0.442 nan 8.210 nan 0.000 0.419 126 K N 1.603 122.113 120.400 0.183 0.000 2.211 126 K HA -0.243 4.077 4.320 -0.001 0.000 0.204 126 K C 2.210 178.861 176.600 0.086 0.000 1.047 126 K CA 1.494 57.850 56.287 0.115 0.000 0.935 126 K CB -0.452 32.083 32.500 0.058 0.000 0.728 126 K HN 0.244 nan 8.250 nan 0.000 0.452 127 R N -0.048 120.491 120.500 0.064 0.000 2.189 127 R HA -0.110 4.229 4.340 -0.001 0.000 0.223 127 R C 0.424 176.544 176.300 -0.301 0.000 1.092 127 R CA 1.153 57.162 56.100 -0.152 0.000 0.989 127 R CB 0.018 30.130 30.300 -0.313 0.000 0.876 127 R HN 0.387 nan 8.270 nan 0.000 0.457 128 Y N -0.345 120.046 120.300 0.151 0.000 2.696 128 Y HA 0.201 4.750 4.550 -0.002 0.000 0.260 128 Y C -0.161 175.894 175.900 0.259 0.000 1.165 128 Y CA -0.753 57.466 58.100 0.199 0.000 1.189 128 Y CB 1.097 39.673 38.460 0.193 0.000 1.180 128 Y HN -0.124 nan 8.280 nan 0.000 0.538 129 V N -2.154 117.875 119.914 0.191 0.000 2.769 129 V HA 0.758 4.877 4.120 -0.001 0.000 0.312 129 V C -2.799 173.157 176.094 -0.231 0.000 1.061 129 V CA -3.023 59.239 62.300 -0.063 0.000 0.931 129 V CB 2.183 33.995 31.823 -0.019 0.000 1.010 129 V HN -0.190 nan 8.190 nan 0.000 0.433 130 P HA 0.206 nan 4.420 nan 0.000 0.272 130 P C 0.259 177.388 177.300 -0.286 0.000 1.230 130 P CA 0.198 63.076 63.100 -0.370 0.000 0.788 130 P CB 0.580 31.928 31.700 -0.587 0.000 0.949 131 H N 1.695 120.685 119.070 -0.133 0.000 2.387 131 H HA -0.202 4.353 4.556 -0.002 0.000 0.299 131 H C 1.688 176.993 175.328 -0.038 0.000 1.099 131 H CA 2.007 58.022 56.048 -0.054 0.000 1.315 131 H CB -0.721 29.055 29.762 0.024 0.000 1.380 131 H HN 0.512 nan 8.280 nan 0.000 0.513 132 Y N -1.484 118.834 120.300 0.031 0.000 2.571 132 Y HA 0.061 4.610 4.550 -0.001 0.000 0.294 132 Y C 1.531 177.447 175.900 0.028 0.000 1.141 132 Y CA 0.513 58.624 58.100 0.019 0.000 1.308 132 Y CB -0.419 38.091 38.460 0.084 0.000 1.002 132 Y HN 0.173 nan 8.280 nan 0.000 0.551 133 L N -0.249 120.751 121.223 -0.372 0.000 2.556 133 L HA 0.200 4.539 4.340 -0.001 0.000 0.226 133 L C 2.645 179.413 176.870 -0.171 0.000 1.089 133 L CA 0.183 54.891 54.840 -0.221 0.000 0.864 133 L CB -0.258 41.560 42.059 -0.402 0.000 1.067 133 L HN 0.117 nan 8.230 nan 0.000 0.477 134 R N 1.534 121.896 120.500 -0.231 0.000 2.096 134 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 134 R C 1.963 178.166 176.300 -0.163 0.000 1.127 134 R CA 1.806 57.794 56.100 -0.188 0.000 0.968 134 R CB -0.077 30.090 30.300 -0.222 0.000 0.861 134 R HN 0.461 nan 8.270 nan 0.000 0.440 135 N N -0.268 118.314 118.700 -0.197 0.000 2.515 135 N HA -0.108 4.631 4.740 -0.001 0.000 0.185 135 N C 0.178 175.625 175.510 -0.105 0.000 1.109 135 N CA 0.737 53.698 53.050 -0.148 0.000 0.903 135 N CB -0.159 38.230 38.487 -0.163 0.000 0.969 135 N HN 0.163 nan 8.380 nan 0.000 0.450 136 N N 0.110 118.757 118.700 -0.088 0.000 2.214 136 N HA 0.086 4.825 4.740 -0.001 0.000 0.214 136 N C -0.688 174.764 175.510 -0.097 0.000 1.132 136 N CA -0.241 52.772 53.050 -0.062 0.000 0.856 136 N CB 0.742 39.241 38.487 0.020 0.000 1.020 136 N HN 0.209 nan 8.380 nan 0.000 0.509 137 L N 2.067 123.229 121.223 -0.101 0.000 2.259 137 L HA 0.432 4.771 4.340 -0.001 0.000 0.288 137 L C -0.807 176.026 176.870 -0.062 0.000 1.051 137 L CA -0.227 54.548 54.840 -0.109 0.000 0.824 137 L CB 0.210 42.236 42.059 -0.055 0.000 1.206 137 L HN -0.111 nan 8.230 nan 0.000 0.429 138 L N 4.103 125.288 121.223 -0.063 0.000 2.334 138 L HA 0.739 5.078 4.340 -0.001 0.000 0.272 138 L C 0.593 177.470 176.870 0.012 0.000 1.020 138 L CA -0.827 53.998 54.840 -0.025 0.000 0.812 138 L CB 1.720 43.762 42.059 -0.028 0.000 1.264 138 L HN 0.668 nan 8.230 nan 0.000 0.439 139 G N 2.419 111.231 108.800 0.020 0.000 2.955 139 G HA2 0.502 4.462 3.960 -0.001 0.000 0.336 139 G HA3 0.502 4.462 3.960 -0.001 0.000 0.336 139 G C -0.398 174.526 174.900 0.041 0.000 1.264 139 G CA -0.407 44.719 45.100 0.042 0.000 1.096 139 G HN 0.418 nan 8.290 nan 0.000 0.486 140 L N 2.899 124.157 121.223 0.058 0.000 2.395 140 L HA 0.153 4.492 4.340 -0.001 0.000 0.268 140 L C 1.420 178.333 176.870 0.072 0.000 1.223 140 L CA -0.290 54.586 54.840 0.060 0.000 1.093 140 L CB 0.358 42.455 42.059 0.062 0.000 1.349 140 L HN 0.410 nan 8.230 nan 0.000 0.427 141 T N -0.523 114.066 114.554 0.059 0.000 3.067 141 T HA -0.029 4.320 4.350 -0.001 0.000 0.257 141 T C 1.511 176.289 174.700 0.130 0.000 1.105 141 T CA 0.835 62.967 62.100 0.052 0.000 1.104 141 T CB 0.106 68.992 68.868 0.029 0.000 0.925 141 T HN 0.514 nan 8.240 nan 0.000 0.498 142 E N 1.005 121.288 120.200 0.137 0.000 2.442 142 E HA 0.290 4.639 4.350 -0.001 0.000 0.195 142 E C 0.896 177.623 176.600 0.211 0.000 1.030 142 E CA -0.320 56.182 56.400 0.170 0.000 0.869 142 E CB 0.237 29.993 29.700 0.094 0.000 0.857 142 E HN 0.377 nan 8.360 nan 0.000 0.505 143 A N 1.410 124.353 122.820 0.206 0.000 2.425 143 A HA 0.047 4.366 4.320 -0.001 0.000 0.242 143 A C 1.196 178.985 177.584 0.342 0.000 1.077 143 A CA -0.108 52.053 52.037 0.208 0.000 0.781 143 A CB 0.502 19.593 19.000 0.152 0.000 1.020 143 A HN 0.145 nan 8.150 nan 0.000 0.494 144 R N 0.071 120.734 120.500 0.270 0.000 2.103 144 R HA -0.104 4.235 4.340 -0.001 0.000 0.242 144 R C -0.209 176.303 176.300 0.352 0.000 1.142 144 R CA 1.867 58.150 56.100 0.304 0.000 0.960 144 R CB -0.165 30.284 30.300 0.249 0.000 0.858 144 R HN 0.705 nan 8.270 nan 0.000 0.439 145 T N 3.004 117.706 114.554 0.246 0.000 2.963 145 T HA 0.330 4.679 4.350 -0.001 0.000 0.343 145 T C -2.540 172.255 174.700 0.157 0.000 1.146 145 T CA -1.407 60.815 62.100 0.203 0.000 1.016 145 T CB 1.801 70.778 68.868 0.182 0.000 1.046 145 T HN 0.079 nan 8.240 nan 0.000 0.496 146 P HA 0.181 nan 4.420 nan 0.000 0.265 146 P C -0.606 176.816 177.300 0.203 0.000 1.187 146 P CA -0.236 62.927 63.100 0.105 0.000 0.766 146 P CB 0.491 32.186 31.700 -0.008 0.000 0.820 147 V N 0.669 120.690 119.914 0.179 0.000 2.925 147 V HA 0.493 4.612 4.120 -0.001 0.000 0.311 147 V C -0.473 175.737 176.094 0.194 0.000 1.104 147 V CA -1.104 61.303 62.300 0.178 0.000 0.954 147 V CB 2.016 33.900 31.823 0.102 0.000 1.022 147 V HN 0.132 nan 8.190 nan 0.000 0.427 148 V N 2.906 122.961 119.914 0.236 0.000 2.488 148 V HA 0.454 4.573 4.120 -0.001 0.000 0.277 148 V C 0.226 176.445 176.094 0.207 0.000 1.046 148 V CA -0.044 62.395 62.300 0.230 0.000 0.986 148 V CB 0.919 32.935 31.823 0.322 0.000 0.989 148 V HN 1.022 nan 8.190 nan 0.000 0.475 149 K N 4.425 124.849 120.400 0.040 0.000 2.471 149 K HA 0.552 4.871 4.320 -0.001 0.000 0.252 149 K C -1.542 174.813 176.600 -0.409 0.000 0.938 149 K CA -0.913 55.298 56.287 -0.126 0.000 0.796 149 K CB 1.835 34.303 32.500 -0.055 0.000 1.161 149 K HN 0.535 nan 8.250 nan 0.000 0.425 150 L N 5.423 126.112 121.223 -0.889 0.000 2.259 150 L HA 0.366 4.705 4.340 -0.001 0.000 0.288 150 L C 0.880 177.483 176.870 -0.445 0.000 1.051 150 L CA 0.258 54.592 54.840 -0.843 0.000 0.824 150 L CB 0.771 41.944 42.059 -1.475 0.000 1.206 150 L HN 0.772 nan 8.230 nan 0.000 0.429 151 R N 3.793 124.167 120.500 -0.210 0.000 2.280 151 R HA 0.144 4.483 4.340 -0.001 0.000 0.195 151 R C -0.704 175.627 176.300 0.052 0.000 0.935 151 R CA 0.145 56.202 56.100 -0.071 0.000 1.033 151 R CB 0.280 30.558 30.300 -0.036 0.000 0.964 151 R HN 0.503 nan 8.270 nan 0.000 0.489 152 F N -0.847 119.020 119.950 -0.138 0.000 2.561 152 F HA 0.531 5.057 4.527 -0.001 0.000 0.313 152 F C -0.893 174.866 175.800 -0.068 0.000 1.126 152 F CA -0.915 57.040 58.000 -0.076 0.000 0.918 152 F CB 2.220 41.189 39.000 -0.053 0.000 1.199 152 F HN -0.119 nan 8.300 nan 0.000 0.444 153 A N 4.272 126.644 122.820 -0.747 0.000 2.605 153 A HA 0.293 4.612 4.320 -0.001 0.000 0.292 153 A C 0.342 177.496 177.584 -0.717 0.000 1.055 153 A CA -0.023 51.673 52.037 -0.568 0.000 0.969 153 A CB -0.629 18.223 19.000 -0.247 0.000 1.236 153 A HN 0.880 nan 8.150 nan 0.000 0.534 154 N N 0.504 118.289 118.700 -1.525 0.000 2.738 154 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 154 N C 0.344 175.661 175.510 -0.322 0.000 1.047 154 N CA 1.276 53.880 53.050 -0.743 0.000 0.707 154 N CB -1.381 36.964 38.487 -0.236 0.000 0.937 154 N HN 0.730 nan 8.380 nan 0.000 0.545 155 D N -0.679 119.549 120.400 -0.287 0.000 2.154 155 D HA -0.259 4.380 4.640 -0.001 0.000 0.190 155 D C 1.819 178.085 176.300 -0.057 0.000 1.003 155 D CA 3.052 56.977 54.000 -0.125 0.000 0.849 155 D CB -0.011 40.761 40.800 -0.048 0.000 0.942 155 D HN 0.678 nan 8.370 nan 0.000 0.446 156 E N -0.188 119.999 120.200 -0.022 0.000 2.086 156 E HA -0.290 4.059 4.350 -0.001 0.000 0.200 156 E C 2.227 178.806 176.600 -0.035 0.000 1.012 156 E CA 2.208 58.605 56.400 -0.006 0.000 0.812 156 E CB -1.028 28.681 29.700 0.014 0.000 0.743 156 E HN 0.373 nan 8.360 nan 0.000 0.453 157 K N -0.508 119.853 120.400 -0.066 0.000 2.062 157 K HA 0.041 4.361 4.320 -0.001 0.000 0.205 157 K C 2.581 179.111 176.600 -0.117 0.000 1.051 157 K CA 1.233 57.457 56.287 -0.106 0.000 0.941 157 K CB -0.437 31.984 32.500 -0.133 0.000 0.719 157 K HN 0.820 nan 8.250 nan 0.000 0.440 158 V N -1.996 117.859 119.914 -0.098 0.000 3.506 158 V HA 0.394 4.513 4.120 -0.001 0.000 0.263 158 V C 2.248 178.321 176.094 -0.035 0.000 1.203 158 V CA 0.706 62.955 62.300 -0.084 0.000 1.133 158 V CB -0.633 31.125 31.823 -0.107 0.000 0.802 158 V HN 0.244 nan 8.190 nan 0.000 0.459 159 A N 1.417 124.240 122.820 0.004 0.000 1.892 159 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 159 A C 2.618 180.371 177.584 0.282 0.000 1.188 159 A CA 3.426 55.535 52.037 0.119 0.000 0.631 159 A CB -0.992 18.103 19.000 0.159 0.000 0.822 159 A HN 0.785 nan 8.150 nan 0.000 0.447 160 R N -0.820 119.803 120.500 0.204 0.000 2.105 160 R HA 0.124 4.463 4.340 -0.001 0.000 0.239 160 R C 2.459 178.939 176.300 0.300 0.000 1.135 160 R CA 2.236 58.482 56.100 0.244 0.000 0.967 160 R CB -1.726 28.649 30.300 0.125 0.000 0.861 160 R HN 1.049 nan 8.270 nan 0.000 0.442 161 A N 0.838 123.794 122.820 0.226 0.000 2.119 161 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 161 A C 2.337 180.059 177.584 0.230 0.000 1.153 161 A CA 1.100 53.280 52.037 0.238 0.000 0.692 161 A CB -0.263 18.870 19.000 0.222 0.000 0.799 161 A HN 0.608 nan 8.150 nan 0.000 0.458 162 R N -1.924 118.664 120.500 0.146 0.000 2.148 162 R HA -0.081 4.258 4.340 -0.001 0.000 0.223 162 R C 1.496 177.851 176.300 0.092 0.000 1.088 162 R CA 1.550 57.674 56.100 0.039 0.000 0.985 162 R CB -0.296 29.913 30.300 -0.151 0.000 0.880 162 R HN 0.710 nan 8.270 nan 0.000 0.451 163 Y N 0.134 120.572 120.300 0.231 0.000 2.343 163 Y HA 0.043 4.592 4.550 -0.001 0.000 0.294 163 Y C 1.145 177.167 175.900 0.203 0.000 1.122 163 Y CA 0.568 58.795 58.100 0.213 0.000 1.173 163 Y CB 0.384 38.918 38.460 0.123 0.000 1.077 163 Y HN -0.055 nan 8.280 nan 0.000 0.542 164 T N -1.417 113.300 114.554 0.272 0.000 2.893 164 T HA 0.470 4.819 4.350 -0.001 0.000 0.291 164 T C -2.988 171.559 174.700 -0.255 0.000 1.028 164 T CA -2.677 59.387 62.100 -0.060 0.000 0.995 164 T CB 2.132 71.008 68.868 0.014 0.000 1.051 164 T HN -0.328 nan 8.240 nan 0.000 0.470 165 P HA 0.228 nan 4.420 nan 0.000 0.268 165 P C -0.287 176.963 177.300 -0.083 0.000 1.205 165 P CA -0.454 62.461 63.100 -0.309 0.000 0.771 165 P CB 0.370 31.906 31.700 -0.274 0.000 0.858 166 L N 1.338 122.554 121.223 -0.011 0.000 2.436 166 L HA 0.193 4.532 4.340 -0.001 0.000 0.265 166 L C 1.350 178.165 176.870 -0.091 0.000 1.168 166 L CA -0.383 54.425 54.840 -0.053 0.000 0.815 166 L CB 0.269 42.288 42.059 -0.066 0.000 1.109 166 L HN 0.485 nan 8.230 nan 0.000 0.462 167 S N 0.737 116.358 115.700 -0.132 0.000 2.598 167 S HA 0.083 4.552 4.470 -0.001 0.000 0.256 167 S C 1.268 175.799 174.600 -0.116 0.000 1.350 167 S CA 0.127 58.258 58.200 -0.115 0.000 0.984 167 S CB 0.872 63.997 63.200 -0.125 0.000 0.930 167 S HN 0.720 nan 8.310 nan 0.000 0.577 168 E N 0.158 120.306 120.200 -0.086 0.000 2.085 168 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 168 E C 1.944 178.490 176.600 -0.091 0.000 0.994 168 E CA 1.757 58.114 56.400 -0.073 0.000 0.801 168 E CB -1.065 28.604 29.700 -0.053 0.000 0.743 168 E HN 0.876 nan 8.360 nan 0.000 0.453 169 E N -0.072 120.060 120.200 -0.113 0.000 2.046 169 E HA -0.194 4.155 4.350 -0.001 0.000 0.190 169 E C 2.182 178.659 176.600 -0.205 0.000 0.982 169 E CA 1.197 57.523 56.400 -0.123 0.000 0.800 169 E CB -0.114 29.523 29.700 -0.105 0.000 0.756 169 E HN 0.683 nan 8.360 nan 0.000 0.449 170 E N 0.647 120.629 120.200 -0.364 0.000 2.110 170 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 170 E C 1.809 178.169 176.600 -0.400 0.000 0.988 170 E CA 1.430 57.383 56.400 -0.744 0.000 0.804 170 E CB -0.117 28.886 29.700 -1.161 0.000 0.745 170 E HN 0.314 nan 8.360 nan 0.000 0.458 171 D N 0.605 120.879 120.400 -0.211 0.000 2.117 171 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 171 D C 2.029 178.306 176.300 -0.038 0.000 0.987 171 D CA 1.127 55.080 54.000 -0.079 0.000 0.829 171 D CB 0.063 40.830 40.800 -0.055 0.000 0.961 171 D HN -0.044 nan 8.370 nan 0.000 0.460 172 R N 0.182 120.650 120.500 -0.053 0.000 2.091 172 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 172 R C 2.032 178.339 176.300 0.012 0.000 1.136 172 R CA 1.456 57.543 56.100 -0.021 0.000 0.959 172 R CB 0.020 30.302 30.300 -0.029 0.000 0.856 172 R HN 0.145 nan 8.270 nan 0.000 0.437 173 K N -0.355 120.054 120.400 0.014 0.000 2.097 173 K HA -0.052 4.267 4.320 -0.001 0.000 0.205 173 K C 1.977 178.667 176.600 0.150 0.000 1.050 173 K CA 1.187 57.531 56.287 0.096 0.000 0.938 173 K CB -0.060 32.537 32.500 0.162 0.000 0.718 173 K HN 0.207 nan 8.250 nan 0.000 0.442 174 A N 1.371 124.279 122.820 0.148 0.000 2.121 174 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 174 A C 1.674 179.331 177.584 0.122 0.000 1.154 174 A CA 1.010 53.152 52.037 0.174 0.000 0.679 174 A CB -0.195 18.903 19.000 0.162 0.000 0.795 174 A HN 0.196 nan 8.150 nan 0.000 0.458 175 R N -0.479 120.070 120.500 0.081 0.000 2.359 175 R HA 0.096 4.435 4.340 -0.001 0.000 0.231 175 R C -0.592 175.744 176.300 0.059 0.000 0.913 175 R CA 0.248 56.382 56.100 0.057 0.000 1.075 175 R CB 0.304 30.620 30.300 0.027 0.000 1.087 175 R HN 0.291 nan 8.270 nan 0.000 0.515 176 T N 0.997 115.599 114.554 0.081 0.000 2.788 176 T HA 0.484 4.833 4.350 -0.001 0.000 0.296 176 T C -0.166 174.589 174.700 0.092 0.000 1.009 176 T CA -0.529 61.612 62.100 0.068 0.000 0.949 176 T CB 1.686 70.590 68.868 0.060 0.000 0.946 176 T HN 0.136 nan 8.240 nan 0.000 0.453 177 A N 3.088 125.953 122.820 0.075 0.000 2.304 177 A HA 0.794 5.113 4.320 -0.001 0.000 0.271 177 A C -0.449 177.173 177.584 0.062 0.000 1.091 177 A CA -0.590 51.499 52.037 0.087 0.000 0.812 177 A CB 0.403 19.448 19.000 0.074 0.000 1.056 177 A HN 0.734 nan 8.150 nan 0.000 0.489 178 L N 1.872 123.143 121.223 0.080 0.000 2.457 178 L HA 0.496 4.835 4.340 -0.001 0.000 0.266 178 L C -1.374 175.553 176.870 0.096 0.000 0.979 178 L CA 0.003 54.888 54.840 0.076 0.000 0.857 178 L CB 1.076 43.186 42.059 0.084 0.000 1.213 178 L HN 0.573 nan 8.230 nan 0.000 0.418 179 L N 4.093 125.371 121.223 0.092 0.000 2.265 179 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 179 L C -0.628 176.352 176.870 0.183 0.000 1.033 179 L CA -0.699 54.238 54.840 0.161 0.000 0.814 179 L CB 0.979 43.129 42.059 0.153 0.000 1.203 179 L HN 0.481 nan 8.230 nan 0.000 0.423 180 D N 2.906 123.417 120.400 0.184 0.000 2.277 180 D HA 0.355 4.994 4.640 -0.001 0.000 0.249 180 D C -0.447 175.962 176.300 0.183 0.000 1.134 180 D CA 0.065 54.150 54.000 0.143 0.000 0.863 180 D CB 2.156 43.011 40.800 0.092 0.000 1.143 180 D HN 0.047 nan 8.370 nan 0.000 0.458 181 V N 3.993 123.994 119.914 0.146 0.000 2.444 181 V HA 0.404 4.523 4.120 -0.001 0.000 0.294 181 V C 0.240 176.376 176.094 0.070 0.000 1.022 181 V CA -0.765 61.613 62.300 0.130 0.000 0.850 181 V CB 1.530 33.432 31.823 0.130 0.000 0.992 181 V HN 0.351 nan 8.190 nan 0.000 0.426 182 R N 3.986 124.516 120.500 0.050 0.000 2.540 182 R HA 0.540 4.879 4.340 -0.001 0.000 0.287 182 R C 0.399 176.705 176.300 0.010 0.000 0.980 182 R CA -0.560 55.553 56.100 0.022 0.000 0.966 182 R CB 0.798 31.102 30.300 0.006 0.000 1.106 182 R HN 0.799 nan 8.270 nan 0.000 0.480 183 N N -0.080 118.623 118.700 0.006 0.000 2.984 183 N HA -0.191 4.549 4.740 -0.001 0.000 0.227 183 N C -0.901 174.609 175.510 0.001 0.000 0.903 183 N CA 1.620 54.670 53.050 0.000 0.000 0.995 183 N CB -0.964 37.519 38.487 -0.007 0.000 1.065 183 N HN 0.820 nan 8.380 nan 0.000 0.585 184 Q N -1.305 118.499 119.800 0.007 0.000 2.482 184 Q HA 0.672 5.011 4.340 -0.001 0.000 0.286 184 Q C -1.223 174.791 176.000 0.024 0.000 1.007 184 Q CA -0.930 54.879 55.803 0.010 0.000 0.801 184 Q CB 2.291 31.029 28.738 0.001 0.000 1.455 184 Q HN 0.214 nan 8.270 nan 0.000 0.398 185 C N 2.051 121.366 119.300 0.025 0.000 2.322 185 C HA 0.681 5.140 4.460 -0.001 0.000 0.324 185 C C 0.099 175.113 174.990 0.040 0.000 1.249 185 C CA -0.244 58.795 59.018 0.035 0.000 1.453 185 C CB 0.258 28.015 27.740 0.028 0.000 2.145 185 C HN 0.677 nan 8.230 nan 0.000 0.466 186 V N 5.397 125.346 119.914 0.058 0.000 2.715 186 V HA 0.760 4.879 4.120 -0.001 0.000 0.299 186 V C 0.759 176.886 176.094 0.054 0.000 1.054 186 V CA 0.702 63.044 62.300 0.069 0.000 1.077 186 V CB 0.373 32.264 31.823 0.112 0.000 0.972 186 V HN 1.095 nan 8.190 nan 0.000 0.484 187 G N 2.092 110.921 108.800 0.049 0.000 2.642 187 G HA2 0.359 4.318 3.960 -0.001 0.000 0.291 187 G HA3 0.359 4.318 3.960 -0.001 0.000 0.291 187 G C 0.165 175.090 174.900 0.042 0.000 1.345 187 G CA -0.138 44.985 45.100 0.038 0.000 1.043 187 G HN 0.691 nan 8.290 nan 0.000 0.528 188 D N -0.418 120.002 120.400 0.033 0.000 2.178 188 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 188 D C 2.134 178.460 176.300 0.044 0.000 0.974 188 D CA 0.991 55.010 54.000 0.032 0.000 0.841 188 D CB 0.037 40.850 40.800 0.023 0.000 0.953 188 D HN 0.334 nan 8.370 nan 0.000 0.478 189 N N 0.905 119.633 118.700 0.046 0.000 2.120 189 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 189 N C 1.306 176.878 175.510 0.102 0.000 1.024 189 N CA 1.067 54.152 53.050 0.059 0.000 0.852 189 N CB 0.004 38.513 38.487 0.037 0.000 1.003 189 N HN 0.086 nan 8.380 nan 0.000 0.424 190 D N -0.077 120.384 120.400 0.102 0.000 2.117 190 D HA -0.073 4.566 4.640 -0.001 0.000 0.197 190 D C 1.994 178.417 176.300 0.205 0.000 0.987 190 D CA 0.615 54.722 54.000 0.180 0.000 0.829 190 D CB -0.399 40.487 40.800 0.145 0.000 0.961 190 D HN 0.029 nan 8.370 nan 0.000 0.460 191 V N 1.405 121.380 119.914 0.101 0.000 2.332 191 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 191 V C 2.783 178.890 176.094 0.020 0.000 1.055 191 V CA 2.595 64.915 62.300 0.034 0.000 1.038 191 V CB -1.065 30.766 31.823 0.013 0.000 0.651 191 V HN 0.364 nan 8.190 nan 0.000 0.450 192 E N -0.647 119.587 120.200 0.057 0.000 2.110 192 E HA -0.317 4.032 4.350 -0.001 0.000 0.193 192 E C 1.965 178.613 176.600 0.080 0.000 0.988 192 E CA 1.546 57.977 56.400 0.051 0.000 0.804 192 E CB -0.922 28.814 29.700 0.060 0.000 0.745 192 E HN 0.863 nan 8.360 nan 0.000 0.458 193 Y N 0.477 120.790 120.300 0.022 0.000 2.200 193 Y HA -0.049 4.500 4.550 -0.002 0.000 0.290 193 Y C 2.188 178.127 175.900 0.065 0.000 1.137 193 Y CA 1.840 59.974 58.100 0.057 0.000 1.163 193 Y CB -0.190 38.321 38.460 0.086 0.000 0.988 193 Y HN 0.197 nan 8.280 nan 0.000 0.518 194 I N 0.667 121.110 120.570 -0.211 0.000 2.142 194 I HA -0.334 3.835 4.170 -0.001 0.000 0.240 194 I C 2.766 178.638 176.117 -0.408 0.000 1.078 194 I CA 1.426 62.423 61.300 -0.506 0.000 1.343 194 I CB -0.883 36.768 38.000 -0.582 0.000 1.046 194 I HN 0.366 nan 8.210 nan 0.000 0.405 195 A N 0.440 123.116 122.820 -0.240 0.000 1.908 195 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 195 A C 2.219 179.733 177.584 -0.117 0.000 1.181 195 A CA 2.315 54.256 52.037 -0.160 0.000 0.627 195 A CB -0.620 18.322 19.000 -0.096 0.000 0.818 195 A HN 0.489 nan 8.150 nan 0.000 0.445 196 E N 0.328 120.468 120.200 -0.100 0.000 2.072 196 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 196 E C 1.264 177.822 176.600 -0.069 0.000 0.985 196 E CA 1.255 57.620 56.400 -0.059 0.000 0.801 196 E CB -0.169 29.525 29.700 -0.010 0.000 0.750 196 E HN 0.574 nan 8.360 nan 0.000 0.452 200 R N 0.797 121.281 120.500 -0.027 0.000 2.092 200 R HA -0.033 4.307 4.340 -0.001 0.000 0.231 200 R C 1.284 177.568 176.300 -0.027 0.000 1.119 200 R CA 1.587 57.669 56.100 -0.030 0.000 0.970 200 R CB 0.196 30.484 30.300 -0.021 0.000 0.864 200 R HN 0.508 nan 8.270 nan 0.000 0.440 201 D N -0.218 120.170 120.400 -0.021 0.000 2.349 201 D HA -0.038 4.601 4.640 -0.001 0.000 0.224 201 D C 0.477 176.764 176.300 -0.022 0.000 1.029 201 D CA 0.442 54.430 54.000 -0.020 0.000 0.879 201 D CB 0.086 40.877 40.800 -0.016 0.000 0.906 201 D HN 0.195 nan 8.370 nan 0.000 0.528 202 N N -0.182 118.503 118.700 -0.025 0.000 2.356 202 N HA 0.014 4.753 4.740 -0.001 0.000 0.178 202 N C 0.011 175.502 175.510 -0.033 0.000 1.075 202 N CA 0.199 53.234 53.050 -0.025 0.000 0.889 202 N CB 1.510 39.985 38.487 -0.020 0.000 0.999 202 N HN -0.008 nan 8.380 nan 0.000 0.464 203 V N 1.300 121.189 119.914 -0.042 0.000 2.409 203 V HA 0.236 4.356 4.120 -0.001 0.000 0.291 203 V C 0.799 176.869 176.094 -0.041 0.000 1.020 203 V CA -0.530 61.738 62.300 -0.053 0.000 0.848 203 V CB 2.337 34.111 31.823 -0.082 0.000 0.990 203 V HN 0.018 nan 8.190 nan 0.000 0.430 204 E N 3.108 123.287 120.200 -0.035 0.000 2.140 204 E HA 0.318 4.668 4.350 -0.001 0.000 0.191 204 E C 0.884 177.467 176.600 -0.028 0.000 0.973 204 E CA 0.797 57.181 56.400 -0.027 0.000 0.829 204 E CB 0.627 30.314 29.700 -0.021 0.000 0.781 204 E HN 0.837 nan 8.360 nan 0.000 0.466 205 G N 0.398 109.178 108.800 -0.033 0.000 2.632 205 G HA2 0.556 4.516 3.960 -0.001 0.000 0.292 205 G HA3 0.556 4.516 3.960 -0.001 0.000 0.292 205 G C -1.566 173.309 174.900 -0.041 0.000 1.465 205 G CA -0.770 44.311 45.100 -0.031 0.000 0.824 205 G HN -0.014 nan 8.290 nan 0.000 0.509 206 I N 0.099 120.645 120.570 -0.039 0.000 2.569 206 I HA 0.795 4.964 4.170 -0.001 0.000 0.290 206 I C 0.266 176.369 176.117 -0.024 0.000 1.088 206 I CA -1.032 60.241 61.300 -0.046 0.000 1.047 206 I CB 2.174 40.131 38.000 -0.071 0.000 1.237 206 I HN 0.840 nan 8.210 nan 0.000 0.421 207 R N 4.354 124.845 120.500 -0.015 0.000 2.686 207 R HA 0.914 5.253 4.340 -0.001 0.000 0.283 207 R C -1.704 174.601 176.300 0.009 0.000 0.978 207 R CA -0.585 55.515 56.100 -0.000 0.000 0.897 207 R CB 1.872 32.175 30.300 0.005 0.000 1.192 207 R HN 0.417 nan 8.270 nan 0.000 0.457 208 V N 2.116 122.039 119.914 0.015 0.000 2.656 208 V HA 0.611 4.730 4.120 -0.001 0.000 0.307 208 V C -1.266 174.843 176.094 0.026 0.000 1.051 208 V CA -1.054 61.261 62.300 0.026 0.000 0.893 208 V CB 2.218 34.059 31.823 0.030 0.000 0.999 208 V HN 0.931 nan 8.190 nan 0.000 0.426 209 D N 2.662 123.080 120.400 0.030 0.000 2.620 209 D HA 0.374 5.014 4.640 -0.001 0.000 0.252 209 D C -0.087 176.230 176.300 0.029 0.000 1.207 209 D CA -0.575 53.441 54.000 0.027 0.000 0.884 209 D CB 1.850 42.666 40.800 0.026 0.000 1.262 209 D HN 0.361 nan 8.370 nan 0.000 0.552 210 R N 1.105 121.619 120.500 0.024 0.000 2.583 210 R HA 0.194 4.533 4.340 -0.001 0.000 0.274 210 R C 0.423 176.736 176.300 0.021 0.000 0.998 210 R CA 0.558 56.672 56.100 0.023 0.000 1.081 210 R CB 0.540 30.851 30.300 0.018 0.000 0.940 210 R HN 0.328 nan 8.270 nan 0.000 0.413 211 T N -0.231 114.336 114.554 0.022 0.000 2.819 211 T HA 0.106 4.455 4.350 -0.001 0.000 0.271 211 T C 1.460 176.168 174.700 0.013 0.000 0.986 211 T CA -0.368 61.743 62.100 0.018 0.000 0.989 211 T CB 1.286 70.166 68.868 0.020 0.000 1.396 211 T HN 0.716 nan 8.240 nan 0.000 0.597 212 T N -2.391 112.169 114.554 0.010 0.000 3.113 212 T HA 0.086 4.435 4.350 -0.001 0.000 0.256 212 T C 1.405 176.109 174.700 0.006 0.000 1.131 212 T CA 0.905 63.009 62.100 0.007 0.000 1.074 212 T CB -0.833 68.038 68.868 0.004 0.000 0.944 212 T HN 0.708 nan 8.240 nan 0.000 0.516 213 Y N 0.083 120.389 120.300 0.009 0.000 2.430 213 Y HA 0.679 5.228 4.550 -0.001 0.000 0.248 213 Y C 1.194 177.101 175.900 0.011 0.000 1.108 213 Y CA -0.741 57.363 58.100 0.007 0.000 1.264 213 Y CB 0.432 38.895 38.460 0.006 0.000 1.172 213 Y HN 0.654 nan 8.280 nan 0.000 0.520 214 G N -0.097 108.713 108.800 0.017 0.000 2.711 214 G HA2 0.517 4.476 3.960 -0.001 0.000 0.288 214 G HA3 0.517 4.476 3.960 -0.001 0.000 0.288 214 G C -0.862 174.057 174.900 0.031 0.000 1.451 214 G CA 0.015 45.130 45.100 0.024 0.000 1.186 214 G HN 1.229 nan 8.290 nan 0.000 0.560 215 C N 0.965 120.292 119.300 0.045 0.000 3.241 215 C HA 0.913 5.372 4.460 -0.001 0.000 0.312 215 C C -0.661 174.369 174.990 0.067 0.000 1.350 215 C CA -1.369 57.680 59.018 0.052 0.000 1.415 215 C CB 1.601 29.373 27.740 0.055 0.000 1.770 215 C HN 0.837 nan 8.230 nan 0.000 0.466 216 R N 1.219 121.755 120.500 0.061 0.000 2.480 216 R HA 0.694 5.033 4.340 -0.001 0.000 0.306 216 R C -1.291 175.047 176.300 0.062 0.000 0.958 216 R CA -0.465 55.675 56.100 0.068 0.000 0.861 216 R CB 1.620 31.953 30.300 0.054 0.000 1.171 216 R HN 0.751 nan 8.270 nan 0.000 0.445 217 I N 2.438 123.051 120.570 0.072 0.000 2.328 217 I HA 0.338 4.508 4.170 -0.001 0.000 0.287 217 I C 0.087 176.215 176.117 0.018 0.000 1.012 217 I CA -0.621 60.704 61.300 0.042 0.000 1.195 217 I CB 1.812 39.839 38.000 0.044 0.000 1.350 217 I HN 0.582 nan 8.210 nan 0.000 0.464 218 A N 8.224 131.049 122.820 0.008 0.000 2.260 218 A HA 0.740 5.060 4.320 -0.001 0.000 0.308 218 A C -0.339 177.230 177.584 -0.024 0.000 1.254 218 A CA -0.335 51.705 52.037 0.005 0.000 0.874 218 A CB 0.154 19.165 19.000 0.018 0.000 1.153 218 A HN 0.726 nan 8.150 nan 0.000 0.527 219 I N 2.741 123.290 120.570 -0.035 0.000 2.405 219 I HA 0.209 4.378 4.170 -0.001 0.000 0.280 219 I C 0.213 176.310 176.117 -0.033 0.000 1.027 219 I CA -0.151 61.109 61.300 -0.067 0.000 1.161 219 I CB 1.502 39.424 38.000 -0.130 0.000 1.300 219 I HN 0.763 nan 8.210 nan 0.000 0.463 220 Q N 5.925 125.708 119.800 -0.028 0.000 2.337 220 Q HA 0.353 4.692 4.340 -0.001 0.000 0.255 220 Q C -1.057 174.931 176.000 -0.020 0.000 0.997 220 Q CA -0.405 55.391 55.803 -0.011 0.000 0.925 220 Q CB 1.050 29.783 28.738 -0.008 0.000 1.212 220 Q HN 0.715 nan 8.270 nan 0.000 0.436 221 C N 2.048 121.342 119.300 -0.009 0.000 2.349 221 C HA 0.338 4.797 4.460 -0.001 0.000 0.361 221 C C 1.996 176.980 174.990 -0.010 0.000 1.189 221 C CA -0.234 58.776 59.018 -0.013 0.000 2.155 221 C CB 1.278 29.016 27.740 -0.003 0.000 2.336 221 C HN 0.963 nan 8.230 nan 0.000 0.540 222 T N -1.188 113.357 114.554 -0.014 0.000 2.995 222 T HA 0.032 4.381 4.350 -0.001 0.000 0.269 222 T C 0.534 175.226 174.700 -0.013 0.000 1.091 222 T CA 1.125 63.216 62.100 -0.015 0.000 1.128 222 T CB -0.231 68.626 68.868 -0.018 0.000 0.891 222 T HN 0.899 nan 8.240 nan 0.000 0.492 223 S N -0.896 114.798 115.700 -0.011 0.000 2.607 223 S HA 0.522 4.991 4.470 -0.001 0.000 0.273 223 S C 0.226 174.823 174.600 -0.005 0.000 1.148 223 S CA -1.175 57.017 58.200 -0.013 0.000 0.833 223 S CB 2.151 65.337 63.200 -0.023 0.000 1.130 223 S HN 0.076 nan 8.310 nan 0.000 0.470 224 K N 0.378 120.771 120.400 -0.010 0.000 2.209 224 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 224 K C 1.370 177.951 176.600 -0.031 0.000 1.048 224 K CA 1.563 57.844 56.287 -0.011 0.000 0.940 224 K CB -0.208 32.279 32.500 -0.022 0.000 0.729 224 K HN 0.583 nan 8.250 nan 0.000 0.451 225 E N 0.698 120.872 120.200 -0.044 0.000 2.077 225 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 225 E C 0.837 177.426 176.600 -0.018 0.000 0.989 225 E CA 0.965 57.333 56.400 -0.053 0.000 0.800 225 E CB 0.079 29.742 29.700 -0.062 0.000 0.746 225 E HN 0.154 nan 8.360 nan 0.000 0.452 229 E N 2.127 122.459 120.200 0.220 0.000 2.085 229 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 229 E C 2.169 178.919 176.600 0.250 0.000 0.994 229 E CA 1.796 58.362 56.400 0.277 0.000 0.801 229 E CB -0.172 29.620 29.700 0.153 0.000 0.743 229 E HN 0.578 nan 8.360 nan 0.000 0.453 230 A N 1.628 124.537 122.820 0.149 0.000 1.902 230 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 230 A C 2.241 179.870 177.584 0.076 0.000 1.181 230 A CA 0.996 53.071 52.037 0.064 0.000 0.623 230 A CB -0.469 18.527 19.000 -0.006 0.000 0.818 230 A HN 0.129 nan 8.150 nan 0.000 0.443 231 I N 0.040 120.697 120.570 0.145 0.000 2.194 231 I HA -0.234 3.935 4.170 -0.001 0.000 0.246 231 I C 2.359 178.518 176.117 0.069 0.000 1.093 231 I CA 1.873 63.257 61.300 0.141 0.000 1.355 231 I CB -1.657 36.486 38.000 0.239 0.000 1.046 231 I HN 0.391 nan 8.210 nan 0.000 0.413 232 G N -0.988 107.836 108.800 0.040 0.000 3.181 232 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.219 232 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.219 232 G C 1.342 176.164 174.900 -0.129 0.000 1.182 232 G CA -0.386 44.527 45.100 -0.312 0.000 0.791 232 G HN 0.216 nan 8.290 nan 0.000 0.537 233 F N 1.359 121.195 119.950 -0.189 0.000 2.069 233 F HA 0.154 4.680 4.527 -0.001 0.000 0.298 233 F C 0.984 176.665 175.800 -0.197 0.000 1.113 233 F CA 0.509 58.358 58.000 -0.252 0.000 1.214 233 F CB -0.166 38.566 39.000 -0.447 0.000 0.978 233 F HN 0.038 nan 8.300 nan 0.000 0.474 234 F N 2.216 122.054 119.950 -0.187 0.000 2.429 234 F HA 0.256 4.782 4.527 -0.002 0.000 0.348 234 F C -1.718 173.964 175.800 -0.197 0.000 1.109 234 F CA -2.460 55.305 58.000 -0.391 0.000 1.232 234 F CB 0.047 38.487 39.000 -0.934 0.000 1.157 234 F HN -0.123 nan 8.300 nan 0.000 0.564 235 P HA 0.055 nan 4.420 nan 0.000 0.280 235 P C -0.580 176.673 177.300 -0.078 0.000 1.244 235 P CA -0.210 62.912 63.100 0.037 0.000 0.784 235 P CB 1.217 32.957 31.700 0.067 0.000 0.913 236 D N 1.566 121.920 120.400 -0.077 0.000 2.388 236 D HA 0.061 4.700 4.640 -0.001 0.000 0.208 236 D C 1.211 177.511 176.300 0.000 0.000 1.035 236 D CA 0.676 54.558 54.000 -0.196 0.000 0.875 236 D CB 0.006 40.634 40.800 -0.286 0.000 0.984 236 D HN 0.579 nan 8.370 nan 0.000 0.508 237 G N 1.506 110.322 108.800 0.026 0.000 2.259 237 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 237 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 237 G C 1.043 175.952 174.900 0.016 0.000 1.001 237 G CA 0.461 45.577 45.100 0.026 0.000 0.627 237 G HN 0.443 nan 8.290 nan 0.000 0.501 238 K N -0.195 120.222 120.400 0.029 0.000 2.266 238 K HA 0.478 4.797 4.320 -0.001 0.000 0.209 238 K C 1.409 177.975 176.600 -0.057 0.000 1.065 238 K CA 0.049 56.290 56.287 -0.076 0.000 0.946 238 K CB 0.215 32.525 32.500 -0.316 0.000 1.069 238 K HN 0.413 nan 8.250 nan 0.000 0.472 242 R N 0.389 120.914 120.500 0.042 0.000 2.105 242 R HA 0.074 4.413 4.340 -0.001 0.000 0.239 242 R C 1.364 177.686 176.300 0.036 0.000 1.135 242 R CA 1.617 57.747 56.100 0.051 0.000 0.967 242 R CB -0.987 29.334 30.300 0.036 0.000 0.861 242 R HN 0.807 nan 8.270 nan 0.000 0.442 246 E N 0.786 120.859 120.200 -0.212 0.000 2.478 246 E HA -0.049 4.300 4.350 -0.001 0.000 0.198 246 E C -0.077 176.418 176.600 -0.175 0.000 1.046 246 E CA 0.964 57.249 56.400 -0.192 0.000 0.870 246 E CB 0.144 29.780 29.700 -0.107 0.000 0.818 246 E HN 0.317 nan 8.360 nan 0.000 0.527 247 D N -0.410 119.906 120.400 -0.140 0.000 2.355 247 D HA -0.009 4.630 4.640 -0.001 0.000 0.218 247 D C -0.147 176.181 176.300 0.047 0.000 1.004 247 D CA 0.614 54.595 54.000 -0.031 0.000 0.880 247 D CB 0.125 40.938 40.800 0.022 0.000 0.911 247 D HN 0.289 nan 8.370 nan 0.000 0.528 248 Y N -2.896 117.371 120.300 -0.055 0.000 2.588 248 Y HA 0.678 5.228 4.550 -0.001 0.000 0.343 248 Y C -0.786 175.125 175.900 0.020 0.000 1.065 248 Y CA -1.315 56.784 58.100 -0.001 0.000 1.038 248 Y CB 0.989 39.465 38.460 0.028 0.000 1.297 248 Y HN -0.408 nan 8.280 nan 0.000 0.467 249 T N 2.874 117.549 114.554 0.202 0.000 2.812 249 T HA 0.471 4.820 4.350 -0.001 0.000 0.282 249 T C -0.612 174.234 174.700 0.244 0.000 0.990 249 T CA -0.965 61.194 62.100 0.100 0.000 0.960 249 T CB 0.828 69.685 68.868 -0.018 0.000 0.948 249 T HN 0.579 nan 8.240 nan 0.000 0.438 250 R N 2.679 123.324 120.500 0.240 0.000 2.267 250 R HA 0.541 4.880 4.340 -0.001 0.000 0.319 250 R C -0.398 175.991 176.300 0.148 0.000 1.067 250 R CA -0.518 55.705 56.100 0.206 0.000 0.936 250 R CB 0.529 30.929 30.300 0.167 0.000 1.006 250 R HN 0.556 nan 8.270 nan 0.000 0.452 251 D N 1.114 121.599 120.400 0.142 0.000 2.752 251 D HA 0.422 5.061 4.640 -0.001 0.000 0.313 251 D C -1.263 175.129 176.300 0.153 0.000 1.225 251 D CA -0.561 53.538 54.000 0.165 0.000 0.976 251 D CB 2.179 43.081 40.800 0.170 0.000 1.443 251 D HN 0.187 nan 8.370 nan 0.000 0.515 252 V N -0.263 119.765 119.914 0.190 0.000 3.001 252 V HA 0.472 4.591 4.120 -0.001 0.000 0.314 252 V C 0.982 177.156 176.094 0.134 0.000 1.099 252 V CA -0.795 61.611 62.300 0.176 0.000 0.989 252 V CB 1.662 33.624 31.823 0.231 0.000 1.040 252 V HN 0.549 nan 8.190 nan 0.000 0.434 253 L N 0.685 121.984 121.223 0.126 0.000 2.046 253 L HA 0.263 4.602 4.340 -0.001 0.000 0.208 253 L C 0.688 177.616 176.870 0.097 0.000 1.077 253 L CA 2.164 57.066 54.840 0.103 0.000 0.747 253 L CB -0.277 41.844 42.059 0.104 0.000 0.896 253 L HN 1.036 nan 8.230 nan 0.000 0.432 254 D N -1.652 118.819 120.400 0.117 0.000 2.763 254 D HA 0.133 4.772 4.640 -0.001 0.000 0.235 254 D C 0.993 177.292 176.300 -0.001 0.000 1.334 254 D CA 0.277 54.316 54.000 0.065 0.000 0.950 254 D CB 1.674 42.578 40.800 0.174 0.000 1.433 254 D HN -0.039 nan 8.370 nan 0.000 0.580 255 V N 2.917 122.780 119.914 -0.086 0.000 2.828 255 V HA -0.146 3.974 4.120 -0.001 0.000 0.260 255 V C 1.853 177.847 176.094 -0.167 0.000 1.101 255 V CA 1.195 63.426 62.300 -0.115 0.000 1.123 255 V CB -0.601 31.063 31.823 -0.265 0.000 0.704 255 V HN 0.408 nan 8.190 nan 0.000 0.493 256 R N -0.428 119.841 120.500 -0.385 0.000 2.193 256 R HA 0.223 4.563 4.340 -0.001 0.000 0.213 256 R C -0.170 175.763 176.300 -0.612 0.000 1.055 256 R CA 0.704 56.411 56.100 -0.655 0.000 0.995 256 R CB 0.001 29.606 30.300 -1.159 0.000 0.893 256 R HN 0.603 nan 8.270 nan 0.000 0.459 257 F N 0.924 120.914 119.950 0.067 0.000 2.532 257 F HA 0.325 4.851 4.527 -0.001 0.000 0.365 257 F C -0.204 175.662 175.800 0.110 0.000 1.112 257 F CA -1.486 56.559 58.000 0.075 0.000 1.082 257 F CB 1.274 40.309 39.000 0.059 0.000 1.319 257 F HN -0.318 nan 8.300 nan 0.000 0.457 258 V N -0.005 120.066 119.914 0.262 0.000 3.114 258 V HA 0.793 4.912 4.120 -0.001 0.000 0.308 258 V C -2.865 173.342 176.094 0.188 0.000 1.168 258 V CA -3.079 59.392 62.300 0.284 0.000 1.015 258 V CB 2.137 34.198 31.823 0.395 0.000 1.050 258 V HN 0.220 nan 8.190 nan 0.000 0.433 259 P HA 0.203 nan 4.420 nan 0.000 0.266 259 P C -0.200 177.005 177.300 -0.159 0.000 1.193 259 P CA 0.250 63.275 63.100 -0.124 0.000 0.770 259 P CB 0.339 31.813 31.700 -0.376 0.000 0.836 265 R N 2.874 123.452 120.500 0.131 0.000 2.543 265 R HA 0.378 4.717 4.340 -0.001 0.000 0.277 265 R C -0.935 175.423 176.300 0.096 0.000 1.074 265 R CA -0.077 55.992 56.100 -0.052 0.000 1.076 265 R CB 0.763 31.046 30.300 -0.029 0.000 0.993 265 R HN 0.740 nan 8.270 nan 0.000 0.459 266 W N 1.178 122.509 121.300 0.052 0.000 3.137 266 W HA 0.341 5.000 4.660 -0.002 0.000 0.324 266 W C -1.537 174.982 176.519 0.000 0.000 1.253 266 W CA -1.018 56.334 57.345 0.013 0.000 1.183 266 W CB 0.938 30.398 29.460 0.001 0.000 1.424 266 W HN 0.549 nan 8.180 nan 0.000 0.566 267 D N 0.535 121.154 120.400 0.365 0.000 2.738 267 D HA 0.639 5.278 4.640 -0.001 0.000 0.237 267 D C -1.243 175.172 176.300 0.192 0.000 1.123 267 D CA -0.568 53.592 54.000 0.265 0.000 0.856 267 D CB 2.654 43.519 40.800 0.108 0.000 1.552 267 D HN 0.396 nan 8.370 nan 0.000 0.480 268 I N 1.666 122.311 120.570 0.125 0.000 2.411 268 I HA 0.183 4.353 4.170 -0.001 0.000 0.284 268 I C 0.626 176.545 176.117 -0.329 0.000 1.012 268 I CA -0.554 60.666 61.300 -0.135 0.000 1.119 268 I CB 1.681 39.565 38.000 -0.192 0.000 1.261 268 I HN 0.474 nan 8.210 nan 0.000 0.448 269 S N 4.734 120.234 115.700 -0.332 0.000 2.694 269 S HA 0.553 5.022 4.470 -0.001 0.000 0.278 269 S C -0.136 174.082 174.600 -0.638 0.000 1.152 269 S CA -0.288 57.727 58.200 -0.308 0.000 1.010 269 S CB 1.100 64.260 63.200 -0.066 0.000 1.104 269 S HN 0.442 nan 8.310 nan 0.000 0.547 270 F N 0.118 120.113 119.950 0.074 0.000 2.815 270 F HA 0.362 4.888 4.527 -0.001 0.000 0.323 270 F C 0.018 175.844 175.800 0.043 0.000 1.151 270 F CA -0.569 57.487 58.000 0.093 0.000 1.191 270 F CB 0.964 40.051 39.000 0.144 0.000 1.069 270 F HN 0.558 nan 8.300 nan 0.000 0.514 271 V N -2.870 117.098 119.914 0.090 0.000 3.001 271 V HA 0.890 5.009 4.120 -0.001 0.000 0.314 271 V C 0.654 176.661 176.094 -0.145 0.000 1.099 271 V CA -0.477 61.827 62.300 0.006 0.000 0.989 271 V CB 1.390 33.318 31.823 0.175 0.000 1.040 271 V HN 0.054 nan 8.190 nan 0.000 0.434 272 G N -0.786 107.807 108.800 -0.344 0.000 2.939 272 G HA2 0.037 3.996 3.960 -0.001 0.000 0.210 272 G HA3 0.037 3.996 3.960 -0.001 0.000 0.210 272 G C 0.611 175.409 174.900 -0.170 0.000 1.160 272 G CA 0.232 45.106 45.100 -0.376 0.000 0.770 272 G HN 0.788 nan 8.290 nan 0.000 0.543 273 Y N 1.658 122.054 120.300 0.159 0.000 2.165 273 Y HA -0.109 4.440 4.550 -0.002 0.000 0.286 273 Y C 2.880 178.781 175.900 0.003 0.000 1.155 273 Y CA 1.001 59.164 58.100 0.106 0.000 1.164 273 Y CB -0.830 37.710 38.460 0.133 0.000 0.978 273 Y HN 0.182 nan 8.280 nan 0.000 0.513 274 G N -0.286 108.573 108.800 0.098 0.000 2.446 274 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 274 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 274 G C 1.827 176.691 174.900 -0.060 0.000 1.168 274 G CA 1.579 46.654 45.100 -0.041 0.000 0.771 274 G HN 0.298 nan 8.290 nan 0.000 0.551 275 V N 0.920 120.793 119.914 -0.067 0.000 2.287 275 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 275 V C 2.796 178.917 176.094 0.046 0.000 1.053 275 V CA 2.350 64.638 62.300 -0.020 0.000 1.027 275 V CB -0.515 31.221 31.823 -0.146 0.000 0.646 275 V HN 0.356 nan 8.190 nan 0.000 0.447 276 K N 0.276 120.636 120.400 -0.067 0.000 2.002 276 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 276 K C 2.028 178.665 176.600 0.062 0.000 1.048 276 K CA 2.034 58.224 56.287 -0.162 0.000 0.930 276 K CB -0.437 31.698 32.500 -0.609 0.000 0.714 276 K HN 0.532 nan 8.250 nan 0.000 0.438 277 N N 0.350 119.163 118.700 0.189 0.000 2.104 277 N HA -0.141 4.598 4.740 -0.001 0.000 0.190 277 N C 1.817 177.413 175.510 0.143 0.000 1.024 277 N CA 1.422 54.658 53.050 0.310 0.000 0.853 277 N CB -0.010 38.621 38.487 0.240 0.000 1.008 277 N HN 0.044 nan 8.380 nan 0.000 0.424 278 S N -0.182 115.512 115.700 -0.010 0.000 2.356 278 S HA -0.119 4.351 4.470 -0.001 0.000 0.223 278 S C 1.580 176.037 174.600 -0.238 0.000 1.032 278 S CA 1.039 59.146 58.200 -0.155 0.000 1.005 278 S CB -0.407 62.630 63.200 -0.271 0.000 0.867 278 S HN 0.380 nan 8.310 nan 0.000 0.449 279 Y N 0.970 121.215 120.300 -0.092 0.000 2.242 279 Y HA -0.017 4.532 4.550 -0.002 0.000 0.291 279 Y C 2.227 177.861 175.900 -0.442 0.000 1.137 279 Y CA 0.509 58.455 58.100 -0.256 0.000 1.181 279 Y CB -0.339 37.964 38.460 -0.261 0.000 0.989 279 Y HN 0.165 nan 8.280 nan 0.000 0.527 280 L N 0.218 121.415 121.223 -0.042 0.000 2.012 280 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 280 L C 2.028 178.978 176.870 0.132 0.000 1.073 280 L CA 1.752 56.609 54.840 0.029 0.000 0.748 280 L CB -0.709 41.517 42.059 0.279 0.000 0.891 280 L HN 0.209 nan 8.230 nan 0.000 0.431 281 I N -0.908 119.775 120.570 0.188 0.000 2.179 281 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 281 I C 2.730 178.979 176.117 0.221 0.000 1.088 281 I CA 1.385 62.840 61.300 0.258 0.000 1.357 281 I CB -0.414 37.709 38.000 0.206 0.000 1.051 281 I HN 0.306 nan 8.210 nan 0.000 0.409 282 R N 0.485 121.042 120.500 0.095 0.000 2.103 282 R HA -0.221 4.118 4.340 -0.001 0.000 0.242 282 R C 2.310 178.791 176.300 0.300 0.000 1.142 282 R CA 1.951 58.141 56.100 0.149 0.000 0.960 282 R CB -0.425 29.904 30.300 0.048 0.000 0.858 282 R HN 0.522 nan 8.270 nan 0.000 0.439 283 H N -1.843 117.295 119.070 0.113 0.000 2.353 283 H HA -0.163 4.392 4.556 -0.001 0.000 0.300 283 H C 1.880 177.254 175.328 0.076 0.000 1.090 283 H CA 1.555 57.630 56.048 0.045 0.000 1.327 283 H CB -0.115 29.604 29.762 -0.072 0.000 1.383 283 H HN 0.336 nan 8.280 nan 0.000 0.508 284 Y N 0.827 121.270 120.300 0.238 0.000 2.181 284 Y HA -0.195 4.354 4.550 -0.002 0.000 0.288 284 Y C 2.567 178.559 175.900 0.153 0.000 1.146 284 Y CA 0.488 58.679 58.100 0.153 0.000 1.164 284 Y CB 0.014 38.541 38.460 0.110 0.000 0.982 284 Y HN 0.116 nan 8.280 nan 0.000 0.515 285 L N -0.991 120.450 121.223 0.363 0.000 2.093 285 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 285 L C 2.528 179.546 176.870 0.247 0.000 1.085 285 L CA 1.265 56.284 54.840 0.299 0.000 0.755 285 L CB -0.658 41.587 42.059 0.310 0.000 0.904 285 L HN 0.440 nan 8.230 nan 0.000 0.435 286 H N 0.652 119.820 119.070 0.164 0.000 2.357 286 H HA -0.101 4.454 4.556 -0.001 0.000 0.301 286 H C 1.540 176.918 175.328 0.084 0.000 1.082 286 H CA 1.370 57.485 56.048 0.111 0.000 1.342 286 H CB 0.324 30.142 29.762 0.094 0.000 1.389 286 H HN 0.326 nan 8.280 nan 0.000 0.511 287 N N 0.643 119.447 118.700 0.173 0.000 2.412 287 N HA -0.002 4.737 4.740 -0.001 0.000 0.184 287 N C 1.052 176.596 175.510 0.057 0.000 1.101 287 N CA 0.501 53.605 53.050 0.090 0.000 0.881 287 N CB 0.302 38.865 38.487 0.127 0.000 0.969 287 N HN 0.291 nan 8.380 nan 0.000 0.459 288 G N 1.401 110.251 108.800 0.083 0.000 2.508 288 G HA2 0.316 4.275 3.960 -0.001 0.000 0.278 288 G HA3 0.316 4.275 3.960 -0.001 0.000 0.278 288 G C -2.351 172.559 174.900 0.016 0.000 1.389 288 G CA -0.650 44.480 45.100 0.049 0.000 1.050 288 G HN -0.007 nan 8.290 nan 0.000 0.522 289 P HA 0.085 nan 4.420 nan 0.000 0.267 289 P C 1.196 178.519 177.300 0.038 0.000 1.201 289 P CA -0.459 62.653 63.100 0.020 0.000 0.775 289 P CB 0.693 32.413 31.700 0.033 0.000 0.854 290 V N 1.647 121.576 119.914 0.025 0.000 2.453 290 V HA -0.283 3.836 4.120 -0.001 0.000 0.252 290 V C 2.097 178.246 176.094 0.092 0.000 1.068 290 V CA 2.619 64.940 62.300 0.036 0.000 1.070 290 V CB -1.535 30.301 31.823 0.021 0.000 0.664 290 V HN 0.714 nan 8.190 nan 0.000 0.461 291 A N -0.649 122.236 122.820 0.107 0.000 2.238 291 A HA 0.351 4.670 4.320 -0.001 0.000 0.208 291 A C 2.271 179.962 177.584 0.177 0.000 1.177 291 A CA 1.050 53.176 52.037 0.148 0.000 0.804 291 A CB -0.371 18.703 19.000 0.124 0.000 0.823 291 A HN 0.506 nan 8.150 nan 0.000 0.482 292 A N 0.656 123.588 122.820 0.186 0.000 1.877 292 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 292 A C 2.199 179.920 177.584 0.229 0.000 1.186 292 A CA 1.731 53.948 52.037 0.300 0.000 0.620 292 A CB -0.455 18.699 19.000 0.256 0.000 0.822 292 A HN 0.551 nan 8.150 nan 0.000 0.443 293 R N -1.410 119.157 120.500 0.111 0.000 2.073 293 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 293 R C 2.093 178.280 176.300 -0.188 0.000 1.134 293 R CA 1.904 57.986 56.100 -0.030 0.000 0.952 293 R CB -0.491 29.755 30.300 -0.090 0.000 0.850 293 R HN 0.724 nan 8.270 nan 0.000 0.433 294 H N -0.969 118.049 119.070 -0.087 0.000 2.352 294 H HA -0.101 4.454 4.556 -0.001 0.000 0.299 294 H C 1.946 177.175 175.328 -0.164 0.000 1.097 294 H CA 2.307 58.287 56.048 -0.113 0.000 1.311 294 H CB 0.031 29.770 29.762 -0.040 0.000 1.377 294 H HN 0.259 nan 8.280 nan 0.000 0.504 295 T N 0.580 115.099 114.554 -0.059 0.000 2.777 295 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 295 T C 1.364 175.654 174.700 -0.683 0.000 1.040 295 T CA 0.638 62.550 62.100 -0.314 0.000 1.141 295 T CB -0.417 68.300 68.868 -0.251 0.000 0.868 295 T HN 0.439 nan 8.240 nan 0.000 0.444 299 V N 1.895 121.714 119.914 -0.158 0.000 2.287 299 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 299 V C 2.476 178.703 176.094 0.220 0.000 1.053 299 V CA 2.758 64.999 62.300 -0.100 0.000 1.027 299 V CB -0.613 30.831 31.823 -0.632 0.000 0.646 299 V HN 0.669 nan 8.190 nan 0.000 0.447 300 K N 0.307 120.786 120.400 0.131 0.000 2.032 300 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 300 K C 2.200 178.918 176.600 0.198 0.000 1.048 300 K CA 1.735 58.137 56.287 0.192 0.000 0.927 300 K CB -0.396 32.236 32.500 0.220 0.000 0.712 300 K HN 0.409 nan 8.250 nan 0.000 0.441 301 A N 0.581 123.517 122.820 0.193 0.000 1.902 301 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 301 A C 1.949 179.669 177.584 0.226 0.000 1.181 301 A CA 1.572 53.719 52.037 0.184 0.000 0.623 301 A CB -1.113 17.989 19.000 0.171 0.000 0.818 301 A HN 0.775 nan 8.150 nan 0.000 0.443 302 W N 0.788 122.165 121.300 0.130 0.000 2.358 302 W HA -0.021 4.638 4.660 -0.001 0.000 0.303 302 W C 2.103 178.711 176.519 0.147 0.000 1.208 302 W CA 1.850 59.295 57.345 0.168 0.000 1.274 302 W CB -0.626 29.008 29.460 0.291 0.000 1.138 302 W HN 0.241 nan 8.180 nan 0.000 0.515 303 G N 0.938 109.771 108.800 0.054 0.000 2.476 303 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.218 303 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.218 303 G C 1.530 176.302 174.900 -0.215 0.000 1.164 303 G CA 1.373 46.340 45.100 -0.222 0.000 0.768 303 G HN 0.347 nan 8.290 nan 0.000 0.560 304 K N 0.468 120.829 120.400 -0.064 0.000 2.211 304 K HA 0.134 4.453 4.320 -0.001 0.000 0.203 304 K C 2.558 179.107 176.600 -0.085 0.000 1.050 304 K CA 0.777 57.037 56.287 -0.044 0.000 0.945 304 K CB -0.045 32.470 32.500 0.025 0.000 0.732 304 K HN 0.302 nan 8.250 nan 0.000 0.451 305 A N 1.481 124.228 122.820 -0.121 0.000 2.251 305 A HA -0.004 4.315 4.320 -0.001 0.000 0.209 305 A C 0.928 178.394 177.584 -0.197 0.000 1.187 305 A CA 0.244 52.216 52.037 -0.108 0.000 0.823 305 A CB -0.317 18.668 19.000 -0.024 0.000 0.846 305 A HN 0.328 nan 8.150 nan 0.000 0.486 306 T N -0.126 114.229 114.554 -0.333 0.000 2.922 306 T HA 0.547 4.896 4.350 -0.001 0.000 0.285 306 T C -0.345 174.229 174.700 -0.210 0.000 1.005 306 T CA -0.357 61.541 62.100 -0.337 0.000 1.061 306 T CB 1.219 69.762 68.868 -0.541 0.000 1.007 306 T HN 0.481 nan 8.240 nan 0.000 0.502 317 T N -2.289 112.322 114.554 0.095 0.000 2.868 317 T HA 0.263 4.612 4.350 -0.001 0.000 0.292 317 T C 1.014 175.795 174.700 0.135 0.000 1.028 317 T CA -0.067 62.098 62.100 0.108 0.000 1.059 317 T CB 1.531 70.480 68.868 0.135 0.000 0.991 317 T HN 0.539 nan 8.240 nan 0.000 0.531 318 S N 0.570 116.356 115.700 0.144 0.000 2.370 318 S HA -0.109 4.360 4.470 -0.001 0.000 0.226 318 S C 1.477 176.206 174.600 0.214 0.000 1.033 318 S CA 1.235 59.534 58.200 0.166 0.000 1.011 318 S CB -0.847 62.437 63.200 0.141 0.000 0.852 318 S HN 0.786 nan 8.310 nan 0.000 0.457 319 Y N 2.652 122.997 120.300 0.075 0.000 2.145 319 Y HA -0.124 4.425 4.550 -0.002 0.000 0.286 319 Y C 2.435 178.394 175.900 0.100 0.000 1.145 319 Y CA 0.827 58.971 58.100 0.073 0.000 1.148 319 Y CB -1.166 37.328 38.460 0.056 0.000 0.981 319 Y HN 0.184 nan 8.280 nan 0.000 0.507 320 A N 0.171 122.947 122.820 -0.073 0.000 1.883 320 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 320 A C 2.397 180.002 177.584 0.036 0.000 1.186 320 A CA 3.015 54.976 52.037 -0.126 0.000 0.624 320 A CB -1.670 17.320 19.000 -0.016 0.000 0.822 320 A HN 0.627 nan 8.150 nan 0.000 0.444 321 V N -2.954 117.056 119.914 0.159 0.000 2.667 321 V HA -0.125 3.994 4.120 -0.001 0.000 0.252 321 V C 2.110 178.359 176.094 0.257 0.000 1.065 321 V CA 2.562 65.031 62.300 0.281 0.000 1.083 321 V CB -1.650 30.394 31.823 0.367 0.000 0.692 321 V HN 0.414 nan 8.190 nan 0.000 0.468 322 T N 0.944 115.622 114.554 0.205 0.000 2.737 322 T HA 0.019 4.368 4.350 -0.001 0.000 0.265 322 T C 1.165 176.011 174.700 0.243 0.000 1.038 322 T CA 1.340 63.587 62.100 0.245 0.000 1.144 322 T CB -0.340 68.676 68.868 0.247 0.000 0.866 322 T HN 0.384 nan 8.240 nan 0.000 0.434 326 I N 0.582 121.116 120.570 -0.060 0.000 2.226 326 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 326 I C 2.230 178.192 176.117 -0.258 0.000 1.100 326 I CA 2.096 63.212 61.300 -0.307 0.000 1.374 326 I CB -0.646 37.205 38.000 -0.248 0.000 1.057 326 I HN 0.364 nan 8.210 nan 0.000 0.413 327 Y N 1.244 121.461 120.300 -0.138 0.000 2.165 327 Y HA -0.371 4.178 4.550 -0.001 0.000 0.286 327 Y C 2.677 178.422 175.900 -0.257 0.000 1.155 327 Y CA 1.811 59.849 58.100 -0.103 0.000 1.164 327 Y CB -0.748 37.773 38.460 0.101 0.000 0.978 327 Y HN 0.246 nan 8.280 nan 0.000 0.513 328 Y N 0.254 120.324 120.300 -0.384 0.000 2.114 328 Y HA -0.308 4.241 4.550 -0.002 0.000 0.282 328 Y C 2.027 177.461 175.900 -0.778 0.000 1.165 328 Y CA 2.119 59.640 58.100 -0.963 0.000 1.148 328 Y CB -0.895 37.263 38.460 -0.503 0.000 0.972 328 Y HN 0.174 nan 8.280 nan 0.000 0.504 329 L N -0.470 120.160 121.223 -0.987 0.000 2.046 329 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 329 L C 2.634 179.124 176.870 -0.634 0.000 1.077 329 L CA 1.424 55.712 54.840 -0.919 0.000 0.747 329 L CB -0.727 40.896 42.059 -0.726 0.000 0.896 329 L HN 0.325 nan 8.230 nan 0.000 0.432 330 L N -0.899 120.002 121.223 -0.536 0.000 1.994 330 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 330 L C 2.537 179.162 176.870 -0.408 0.000 1.071 330 L CA 1.095 55.712 54.840 -0.372 0.000 0.745 330 L CB -0.496 41.393 42.059 -0.282 0.000 0.892 330 L HN 0.037 nan 8.230 nan 0.000 0.431 331 V N -0.346 119.212 119.914 -0.594 0.000 2.407 331 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 331 V C 2.407 178.283 176.094 -0.363 0.000 1.055 331 V CA 2.232 64.235 62.300 -0.494 0.000 1.049 331 V CB -0.948 30.526 31.823 -0.583 0.000 0.662 331 V HN 0.682 nan 8.190 nan 0.000 0.455 332 T N -2.897 111.364 114.554 -0.488 0.000 3.169 332 T HA 0.042 4.391 4.350 -0.001 0.000 0.250 332 T C 0.841 175.364 174.700 -0.295 0.000 1.111 332 T CA -0.268 61.610 62.100 -0.370 0.000 1.010 332 T CB -0.084 68.490 68.868 -0.489 0.000 0.984 332 T HN 0.374 nan 8.240 nan 0.000 0.537 333 R N 0.549 120.883 120.500 -0.277 0.000 3.531 333 R HA -0.159 4.180 4.340 -0.001 0.000 0.280 333 R C 0.289 176.485 176.300 -0.174 0.000 1.130 333 R CA 0.793 56.784 56.100 -0.182 0.000 0.757 333 R CB -2.940 27.285 30.300 -0.125 0.000 1.218 333 R HN 0.666 nan 8.270 nan 0.000 0.454 334 Q N -0.850 118.802 119.800 -0.246 0.000 2.319 334 Q HA 0.301 4.640 4.340 -0.001 0.000 0.209 334 Q C 0.538 176.451 176.000 -0.144 0.000 0.884 334 Q CA 0.361 56.039 55.803 -0.208 0.000 0.938 334 Q CB 1.233 29.794 28.738 -0.296 0.000 1.098 334 Q HN 0.137 nan 8.270 nan 0.000 0.517 335 V N 0.558 120.399 119.914 -0.122 0.000 3.087 335 V HA 0.361 4.480 4.120 -0.001 0.000 0.306 335 V C -1.526 174.605 176.094 0.063 0.000 1.187 335 V CA -0.898 61.399 62.300 -0.004 0.000 0.999 335 V CB 2.212 34.059 31.823 0.040 0.000 1.049 335 V HN 0.095 nan 8.190 nan 0.000 0.431 336 L N 3.951 125.251 121.223 0.128 0.000 2.326 336 L HA 0.338 4.677 4.340 -0.001 0.000 0.278 336 L C -0.378 176.685 176.870 0.322 0.000 1.092 336 L CA -0.173 54.770 54.840 0.172 0.000 0.810 336 L CB 1.025 43.154 42.059 0.116 0.000 1.153 336 L HN 0.822 nan 8.230 nan 0.000 0.439 337 W N 4.509 125.893 121.300 0.141 0.000 2.223 337 W HA 0.332 4.991 4.660 -0.002 0.000 0.334 337 W C -0.598 176.019 176.519 0.162 0.000 1.334 337 W CA 0.104 57.578 57.345 0.216 0.000 1.246 337 W CB 0.645 30.174 29.460 0.115 0.000 1.184 337 W HN 0.155 nan 8.180 nan 0.000 0.563 338 V N 7.644 127.260 119.914 -0.496 0.000 2.604 338 V HA 0.197 4.316 4.120 -0.001 0.000 0.305 338 V C -0.565 174.715 176.094 -1.357 0.000 1.043 338 V CA -0.885 60.965 62.300 -0.749 0.000 0.888 338 V CB 1.541 33.089 31.823 -0.459 0.000 0.995 338 V HN 0.501 nan 8.190 nan 0.000 0.429 339 D N 7.471 127.103 120.400 -1.281 0.000 2.412 339 D HA 0.178 4.817 4.640 -0.001 0.000 0.257 339 D C -1.659 174.490 176.300 -0.253 0.000 1.217 339 D CA -1.463 51.999 54.000 -0.896 0.000 0.897 339 D CB 1.972 42.594 40.800 -0.297 0.000 1.132 339 D HN 0.359 nan 8.370 nan 0.000 0.493 340 P HA -0.107 nan 4.420 nan 0.000 0.219 340 P C 1.259 178.752 177.300 0.321 0.000 1.146 340 P CA 0.759 63.897 63.100 0.064 0.000 0.808 340 P CB -0.027 31.551 31.700 -0.204 0.000 0.779 341 W N 1.216 122.593 121.300 0.128 0.000 2.374 341 W HA -0.180 4.479 4.660 -0.002 0.000 0.288 341 W C 2.217 178.830 176.519 0.156 0.000 1.218 341 W CA 2.098 59.557 57.345 0.190 0.000 1.245 341 W CB -0.623 28.921 29.460 0.139 0.000 1.126 341 W HN -0.003 nan 8.180 nan 0.000 0.545 342 S N -0.031 115.799 115.700 0.216 0.000 2.453 342 S HA -0.106 4.363 4.470 -0.001 0.000 0.231 342 S C 0.874 175.418 174.600 -0.094 0.000 1.005 342 S CA 0.184 58.401 58.200 0.028 0.000 0.949 342 S CB -0.719 62.540 63.200 0.098 0.000 0.774 342 S HN 0.134 nan 8.310 nan 0.000 0.510 343 L N 3.381 124.600 121.223 -0.007 0.000 2.485 343 L HA 0.326 4.665 4.340 -0.001 0.000 0.275 343 L C -2.468 174.353 176.870 -0.081 0.000 1.207 343 L CA -1.538 53.302 54.840 0.001 0.000 0.855 343 L CB -0.165 41.947 42.059 0.088 0.000 1.114 343 L HN 0.021 nan 8.230 nan 0.000 0.485 344 P HA 0.106 nan 4.420 nan 0.000 0.269 344 P C -1.049 176.235 177.300 -0.026 0.000 1.215 344 P CA 0.026 63.035 63.100 -0.152 0.000 0.780 344 P CB 0.293 31.929 31.700 -0.107 0.000 0.898 345 H N 1.850 120.858 119.070 -0.103 0.000 2.544 345 H HA 0.085 4.641 4.556 -0.001 0.000 0.365 345 H C -1.319 173.916 175.328 -0.156 0.000 1.268 345 H CA -1.846 54.126 56.048 -0.127 0.000 1.400 345 H CB -0.131 29.584 29.762 -0.079 0.000 1.538 345 H HN 0.355 nan 8.280 nan 0.000 0.597 346 P HA -0.258 nan 4.420 nan 0.000 0.216 346 P C 1.222 178.365 177.300 -0.260 0.000 1.154 346 P CA 2.003 64.894 63.100 -0.348 0.000 0.865 346 P CB -0.066 31.299 31.700 -0.558 0.000 0.789 347 A N -1.086 121.604 122.820 -0.216 0.000 2.076 347 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 347 A C 1.579 178.910 177.584 -0.421 0.000 1.160 347 A CA 1.564 53.434 52.037 -0.279 0.000 0.653 347 A CB -1.271 17.500 19.000 -0.382 0.000 0.801 347 A HN 0.338 nan 8.150 nan 0.000 0.455 348 H N -1.901 117.136 119.070 -0.054 0.000 2.674 348 H HA 0.400 4.955 4.556 -0.001 0.000 0.274 348 H C -0.198 175.067 175.328 -0.106 0.000 1.121 348 H CA -0.254 55.747 56.048 -0.079 0.000 1.132 348 H CB 0.123 29.815 29.762 -0.117 0.000 1.606 348 H HN 0.313 nan 8.280 nan 0.000 0.558 349 L N 1.751 122.953 121.223 -0.035 0.000 2.375 349 L HA 0.349 4.688 4.340 -0.001 0.000 0.268 349 L C -2.013 174.797 176.870 -0.100 0.000 1.058 349 L CA -1.994 52.738 54.840 -0.179 0.000 0.803 349 L CB 1.045 42.929 42.059 -0.291 0.000 1.212 349 L HN -0.102 nan 8.230 nan 0.000 0.451 350 P HA 0.151 nan 4.420 nan 0.000 0.271 350 P C -0.112 177.173 177.300 -0.026 0.000 1.216 350 P CA -0.242 62.795 63.100 -0.104 0.000 0.776 350 P CB 0.594 32.256 31.700 -0.064 0.000 0.881 351 R N 1.402 121.783 120.500 -0.200 0.000 2.153 351 R HA 0.022 4.361 4.340 -0.001 0.000 0.218 351 R C -0.039 175.933 176.300 -0.548 0.000 1.072 351 R CA 1.110 56.869 56.100 -0.569 0.000 0.990 351 R CB -0.079 29.734 30.300 -0.812 0.000 0.889 351 R HN 0.562 nan 8.270 nan 0.000 0.452 352 Y N 0.921 121.193 120.300 -0.047 0.000 2.361 352 Y HA 0.342 4.892 4.550 -0.001 0.000 0.337 352 Y C -2.076 173.904 175.900 0.134 0.000 0.965 352 Y CA -2.968 55.133 58.100 0.002 0.000 1.091 352 Y CB 1.614 40.045 38.460 -0.048 0.000 1.182 352 Y HN -0.052 nan 8.280 nan 0.000 0.450 353 P HA 0.130 nan 4.420 nan 0.000 0.277 353 P C -0.870 176.701 177.300 0.451 0.000 1.240 353 P CA -0.394 62.935 63.100 0.382 0.000 0.798 353 P CB 1.217 33.088 31.700 0.284 0.000 0.979 354 D N 0.890 121.493 120.400 0.338 0.000 2.382 354 D HA 0.126 4.765 4.640 -0.001 0.000 0.245 354 D C -0.019 176.374 176.300 0.155 0.000 1.120 354 D CA 0.033 54.187 54.000 0.257 0.000 0.890 354 D CB -0.003 40.886 40.800 0.149 0.000 1.201 354 D HN 0.219 nan 8.370 nan 0.000 0.433 355 F N 1.437 121.223 119.950 -0.273 0.000 2.572 355 F HA 0.079 4.605 4.527 -0.002 0.000 0.370 355 F C 0.204 175.797 175.800 -0.344 0.000 1.103 355 F CA 0.093 57.613 58.000 -0.800 0.000 1.286 355 F CB 0.431 38.935 39.000 -0.827 0.000 1.105 355 F HN -0.013 nan 8.300 nan 0.000 0.583 356 S N 7.569 122.665 115.700 -1.007 0.000 2.718 356 S HA 0.339 4.808 4.470 -0.001 0.000 0.294 356 S C -2.620 171.373 174.600 -1.012 0.000 1.157 356 S CA -1.183 56.612 58.200 -0.676 0.000 1.121 356 S CB 1.113 64.141 63.200 -0.288 0.000 1.015 356 S HN 0.381 nan 8.310 nan 0.000 0.479 357 P HA -0.044 nan 4.420 nan 0.000 0.261 357 P C -0.394 176.402 177.300 -0.841 0.000 1.173 357 P CA -0.384 62.188 63.100 -0.879 0.000 0.760 357 P CB 0.319 31.538 31.700 -0.802 0.000 0.783 358 L N 6.248 127.146 121.223 -0.541 0.000 2.395 358 L HA 0.204 4.543 4.340 -0.001 0.000 0.268 358 L C -0.691 176.062 176.870 -0.194 0.000 1.223 358 L CA -0.388 54.245 54.840 -0.346 0.000 1.093 358 L CB -1.748 40.177 42.059 -0.223 0.000 1.349 358 L HN 0.190 nan 8.230 nan 0.000 0.427 359 Y N 1.593 121.878 120.300 -0.025 0.000 2.457 359 Y HA 0.104 4.653 4.550 -0.001 0.000 0.341 359 Y C 1.121 177.120 175.900 0.164 0.000 1.240 359 Y CA -0.232 57.897 58.100 0.047 0.000 1.437 359 Y CB 0.145 38.617 38.460 0.020 0.000 1.328 359 Y HN 0.498 nan 8.280 nan 0.000 0.588 360 D N 1.009 121.597 120.400 0.313 0.000 2.368 360 D HA 0.216 4.855 4.640 -0.001 0.000 0.240 360 D C -0.042 176.364 176.300 0.176 0.000 1.169 360 D CA 0.140 54.264 54.000 0.206 0.000 0.906 360 D CB 0.748 41.613 40.800 0.109 0.000 1.187 360 D HN 0.659 nan 8.370 nan 0.000 0.435 361 C N -0.883 118.473 119.300 0.092 0.000 3.028 361 C HA 0.557 5.016 4.460 -0.001 0.000 0.338 361 C C -0.035 174.973 174.990 0.030 0.000 1.366 361 C CA -1.048 58.015 59.018 0.076 0.000 1.610 361 C CB 1.026 28.836 27.740 0.116 0.000 2.063 361 C HN 0.570 nan 8.230 nan 0.000 0.463 362 D N 1.915 122.337 120.400 0.036 0.000 2.417 362 D HA 0.296 4.935 4.640 -0.001 0.000 0.250 362 D C -1.016 175.305 176.300 0.035 0.000 1.166 362 D CA -0.989 53.031 54.000 0.033 0.000 0.881 362 D CB 1.009 41.832 40.800 0.037 0.000 1.164 362 D HN 0.434 nan 8.370 nan 0.000 0.467 363 P HA -0.129 nan 4.420 nan 0.000 0.217 363 P C 1.130 178.488 177.300 0.096 0.000 1.151 363 P CA 0.998 64.126 63.100 0.047 0.000 0.828 363 P CB 0.093 31.816 31.700 0.038 0.000 0.788 364 T N 0.692 115.306 114.554 0.101 0.000 2.684 364 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 364 T C 1.715 176.482 174.700 0.112 0.000 1.036 364 T CA 1.337 63.521 62.100 0.139 0.000 1.148 364 T CB -0.547 68.394 68.868 0.122 0.000 0.863 364 T HN 0.201 nan 8.240 nan 0.000 0.436 365 E N 0.829 121.076 120.200 0.079 0.000 2.110 365 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 365 E C 2.235 178.882 176.600 0.078 0.000 0.988 365 E CA 0.637 57.076 56.400 0.065 0.000 0.804 365 E CB -0.515 29.219 29.700 0.057 0.000 0.745 365 E HN 0.301 nan 8.360 nan 0.000 0.458 366 L N 0.914 122.187 121.223 0.084 0.000 2.017 366 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 366 L C 2.208 179.146 176.870 0.113 0.000 1.073 366 L CA 2.355 57.249 54.840 0.089 0.000 0.745 366 L CB -1.124 40.969 42.059 0.055 0.000 0.894 366 L HN 0.117 nan 8.230 nan 0.000 0.432 367 G N -0.755 108.143 108.800 0.163 0.000 2.446 367 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 367 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 367 G C 1.770 176.716 174.900 0.078 0.000 1.168 367 G CA 0.772 46.016 45.100 0.241 0.000 0.771 367 G HN 0.387 nan 8.290 nan 0.000 0.551 368 R N -0.776 119.688 120.500 -0.060 0.000 2.096 368 R HA 0.026 4.365 4.340 -0.001 0.000 0.235 368 R C 2.479 178.775 176.300 -0.007 0.000 1.127 368 R CA 0.911 56.876 56.100 -0.225 0.000 0.968 368 R CB -0.488 29.706 30.300 -0.177 0.000 0.861 368 R HN 0.343 nan 8.270 nan 0.000 0.440 369 L N 0.805 122.075 121.223 0.079 0.000 2.056 369 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 369 L C 2.087 179.043 176.870 0.143 0.000 1.078 369 L CA 1.346 56.300 54.840 0.190 0.000 0.749 369 L CB -0.505 41.688 42.059 0.224 0.000 0.901 369 L HN 0.093 nan 8.230 nan 0.000 0.433 370 L N -1.029 120.217 121.223 0.038 0.000 2.027 370 L HA -0.225 4.115 4.340 -0.001 0.000 0.206 370 L C 2.574 179.368 176.870 -0.127 0.000 1.074 370 L CA 2.148 56.917 54.840 -0.118 0.000 0.745 370 L CB -0.892 41.123 42.059 -0.073 0.000 0.898 370 L HN 0.527 nan 8.230 nan 0.000 0.433 371 H N -0.856 118.186 119.070 -0.045 0.000 2.352 371 H HA -0.098 4.457 4.556 -0.001 0.000 0.299 371 H C 2.049 177.372 175.328 -0.008 0.000 1.097 371 H CA 1.955 58.027 56.048 0.039 0.000 1.311 371 H CB -0.586 29.156 29.762 -0.033 0.000 1.377 371 H HN 0.394 nan 8.280 nan 0.000 0.504 372 G N -0.454 108.301 108.800 -0.076 0.000 2.440 372 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.218 372 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.218 372 G C 1.694 176.295 174.900 -0.498 0.000 1.154 372 G CA 0.740 45.780 45.100 -0.100 0.000 0.767 372 G HN 0.524 nan 8.290 nan 0.000 0.552 373 F N 1.209 120.608 119.950 -0.919 0.000 2.069 373 F HA -0.061 4.465 4.527 -0.002 0.000 0.298 373 F C 2.274 177.744 175.800 -0.550 0.000 1.113 373 F CA 1.444 58.770 58.000 -1.124 0.000 1.214 373 F CB -0.383 38.164 39.000 -0.755 0.000 0.978 373 F HN 0.113 nan 8.300 nan 0.000 0.474 374 F N 0.490 120.201 119.950 -0.398 0.000 2.134 374 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 374 F C 2.460 178.034 175.800 -0.375 0.000 1.097 374 F CA 0.848 58.598 58.000 -0.416 0.000 1.264 374 F CB -1.160 37.682 39.000 -0.263 0.000 1.001 374 F HN -0.014 nan 8.300 nan 0.000 0.479 375 I N -0.756 119.699 120.570 -0.192 0.000 2.226 375 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 375 I C 2.472 178.542 176.117 -0.079 0.000 1.100 375 I CA 1.476 62.703 61.300 -0.122 0.000 1.374 375 I CB -1.307 36.642 38.000 -0.084 0.000 1.057 375 I HN 0.125 nan 8.210 nan 0.000 0.413 376 F N 1.352 121.138 119.950 -0.275 0.000 2.095 376 F HA -0.288 4.238 4.527 -0.002 0.000 0.298 376 F C 2.444 177.969 175.800 -0.458 0.000 1.104 376 F CA 1.811 59.654 58.000 -0.262 0.000 1.232 376 F CB -0.581 38.178 39.000 -0.402 0.000 0.987 376 F HN -0.011 nan 8.300 nan 0.000 0.475 377 Y N -0.125 119.885 120.300 -0.483 0.000 2.337 377 Y HA 0.099 4.648 4.550 -0.001 0.000 0.293 377 Y C 2.501 178.163 175.900 -0.397 0.000 1.123 377 Y CA 0.847 58.522 58.100 -0.708 0.000 1.201 377 Y CB -1.141 36.425 38.460 -1.490 0.000 1.011 377 Y HN 0.146 nan 8.280 nan 0.000 0.545 378 A N -0.696 121.971 122.820 -0.254 0.000 1.933 378 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 378 A C 1.477 178.764 177.584 -0.495 0.000 1.175 378 A CA 2.077 53.912 52.037 -0.337 0.000 0.628 378 A CB -0.395 18.257 19.000 -0.580 0.000 0.814 378 A HN 0.495 nan 8.150 nan 0.000 0.444 379 H N -3.474 115.434 119.070 -0.270 0.000 3.400 379 H HA 0.176 4.731 4.556 -0.001 0.000 0.251 379 H C 0.153 175.118 175.328 -0.606 0.000 1.040 379 H CA 0.360 56.129 56.048 -0.465 0.000 1.175 379 H CB 0.429 29.778 29.762 -0.688 0.000 1.487 379 H HN 0.587 nan 8.280 nan 0.000 0.505 380 H N -0.880 118.073 119.070 -0.195 0.000 2.567 380 H HA 0.163 4.718 4.556 -0.001 0.000 0.267 380 H C -0.862 174.094 175.328 -0.620 0.000 1.148 380 H CA -0.221 55.627 56.048 -0.333 0.000 1.031 380 H CB 0.492 30.096 29.762 -0.263 0.000 1.691 380 H HN 0.064 nan 8.280 nan 0.000 0.588 381 F N 1.947 121.510 119.950 -0.645 0.000 2.518 381 F HA 0.274 4.800 4.527 -0.002 0.000 0.323 381 F C -0.497 175.043 175.800 -0.434 0.000 1.129 381 F CA -1.157 56.454 58.000 -0.650 0.000 0.920 381 F CB 1.556 40.061 39.000 -0.824 0.000 1.160 381 F HN -0.166 nan 8.300 nan 0.000 0.440 382 D N 5.071 125.007 120.400 -0.774 0.000 2.422 382 D HA 0.062 4.701 4.640 -0.001 0.000 0.227 382 D C 0.539 176.623 176.300 -0.359 0.000 1.190 382 D CA 0.177 53.950 54.000 -0.378 0.000 0.905 382 D CB 0.130 40.822 40.800 -0.179 0.000 1.034 382 D HN 0.531 nan 8.370 nan 0.000 0.507 383 Y N 1.662 122.047 120.300 0.141 0.000 2.403 383 Y HA -0.118 4.431 4.550 -0.002 0.000 0.291 383 Y C 2.088 178.157 175.900 0.282 0.000 1.143 383 Y CA 0.779 59.116 58.100 0.395 0.000 1.257 383 Y CB 0.172 38.935 38.460 0.506 0.000 0.984 383 Y HN 0.425 nan 8.280 nan 0.000 0.550 384 E N -0.246 120.123 120.200 0.281 0.000 2.107 384 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 384 E C 1.858 178.552 176.600 0.157 0.000 0.982 384 E CA 1.061 57.586 56.400 0.208 0.000 0.809 384 E CB -0.002 29.785 29.700 0.145 0.000 0.756 384 E HN 0.501 nan 8.360 nan 0.000 0.459 385 R N -0.301 120.267 120.500 0.113 0.000 2.492 385 R HA 0.190 4.529 4.340 -0.001 0.000 0.219 385 R C 0.657 177.047 176.300 0.150 0.000 0.886 385 R CA -0.150 56.033 56.100 0.139 0.000 1.003 385 R CB 0.877 31.258 30.300 0.136 0.000 1.345 385 R HN 0.023 nan 8.270 nan 0.000 0.631 386 E N 1.418 121.570 120.200 -0.079 0.000 2.366 386 E HA 0.229 4.578 4.350 -0.001 0.000 0.266 386 E C -1.097 175.404 176.600 -0.164 0.000 1.051 386 E CA -0.178 55.984 56.400 -0.396 0.000 0.884 386 E CB 1.263 30.348 29.700 -1.025 0.000 1.006 386 E HN -0.211 nan 8.360 nan 0.000 0.417 387 V N 4.217 124.028 119.914 -0.171 0.000 2.531 387 V HA 0.161 4.280 4.120 -0.001 0.000 0.301 387 V C -0.407 175.542 176.094 -0.242 0.000 1.034 387 V CA -0.926 61.345 62.300 -0.048 0.000 0.865 387 V CB 1.843 33.594 31.823 -0.120 0.000 0.995 387 V HN 0.497 nan 8.190 nan 0.000 0.424 388 V N 4.332 124.075 119.914 -0.286 0.000 2.450 388 V HA 0.412 4.531 4.120 -0.001 0.000 0.281 388 V C 0.482 176.224 176.094 -0.587 0.000 1.019 388 V CA 0.708 62.513 62.300 -0.825 0.000 1.062 388 V CB 0.932 32.463 31.823 -0.487 0.000 0.979 388 V HN 0.942 nan 8.190 nan 0.000 0.477 389 S N 4.765 120.100 115.700 -0.608 0.000 2.543 389 S HA 0.520 4.990 4.470 -0.001 0.000 0.273 389 S C -0.084 174.582 174.600 0.110 0.000 1.152 389 S CA -0.744 57.359 58.200 -0.160 0.000 0.910 389 S CB 1.488 64.595 63.200 -0.155 0.000 1.105 389 S HN 0.528 nan 8.310 nan 0.000 0.465 390 L N 4.056 125.349 121.223 0.117 0.000 2.628 390 L HA 0.302 4.641 4.340 -0.001 0.000 0.229 390 L C 1.498 178.601 176.870 0.389 0.000 1.137 390 L CA -0.056 54.930 54.840 0.244 0.000 0.909 390 L CB -0.320 41.843 42.059 0.173 0.000 1.137 390 L HN 0.628 nan 8.230 nan 0.000 0.470 391 N N 0.758 119.602 118.700 0.239 0.000 2.422 391 N HA 0.076 4.815 4.740 -0.001 0.000 0.181 391 N C 0.387 176.084 175.510 0.311 0.000 1.080 391 N CA 0.366 53.575 53.050 0.266 0.000 0.893 391 N CB 0.653 39.184 38.487 0.072 0.000 0.973 391 N HN 0.365 nan 8.380 nan 0.000 0.456 392 R N 0.164 120.712 120.500 0.080 0.000 2.795 392 R HA 0.228 4.567 4.340 -0.001 0.000 0.275 392 R C -0.573 175.190 176.300 -0.895 0.000 0.981 392 R CA -0.692 55.183 56.100 -0.374 0.000 0.917 392 R CB 1.001 31.160 30.300 -0.236 0.000 1.202 392 R HN -0.172 nan 8.270 nan 0.000 0.469 393 N N 2.431 120.301 118.700 -1.383 0.000 3.243 393 N HA 0.054 4.793 4.740 -0.001 0.000 0.310 393 N C -1.188 174.037 175.510 -0.475 0.000 1.313 393 N CA -0.091 52.286 53.050 -1.122 0.000 1.204 393 N CB -0.254 37.619 38.487 -1.023 0.000 1.483 393 N HN 0.559 nan 8.380 nan 0.000 0.553 394 R N -1.572 118.726 120.500 -0.338 0.000 2.993 394 R HA 0.298 4.637 4.340 -0.001 0.000 0.288 394 R C -1.086 175.141 176.300 -0.122 0.000 0.982 394 R CA -0.957 55.031 56.100 -0.188 0.000 0.832 394 R CB 0.642 30.860 30.300 -0.135 0.000 1.340 394 R HN -0.079 nan 8.270 nan 0.000 0.516 395 R N 0.861 121.309 120.500 -0.086 0.000 2.698 395 R HA 0.246 4.585 4.340 -0.001 0.000 0.266 395 R C -0.429 175.743 176.300 -0.213 0.000 1.026 395 R CA 0.362 56.418 56.100 -0.074 0.000 1.102 395 R CB 0.690 30.914 30.300 -0.126 0.000 0.978 395 R HN 0.472 nan 8.270 nan 0.000 0.436 396 S N 0.854 116.389 115.700 -0.275 0.000 2.638 396 S HA 0.556 5.026 4.470 -0.001 0.000 0.298 396 S C -1.240 172.884 174.600 -0.793 0.000 1.111 396 S CA -0.610 57.366 58.200 -0.374 0.000 1.027 396 S CB 0.823 63.906 63.200 -0.195 0.000 1.064 396 S HN 0.344 nan 8.310 nan 0.000 0.525 397 Y N -0.103 120.151 120.300 -0.076 0.000 2.605 397 Y HA 0.439 4.988 4.550 -0.002 0.000 0.343 397 Y C 1.331 177.173 175.900 -0.096 0.000 1.036 397 Y CA -1.073 56.979 58.100 -0.080 0.000 1.065 397 Y CB 1.025 39.439 38.460 -0.077 0.000 1.288 397 Y HN 0.516 nan 8.280 nan 0.000 0.481 398 R N -0.067 120.494 120.500 0.102 0.000 2.127 398 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 398 R C 1.889 178.162 176.300 -0.045 0.000 1.134 398 R CA 1.793 57.917 56.100 0.039 0.000 0.975 398 R CB -0.224 30.125 30.300 0.082 0.000 0.865 398 R HN 0.757 nan 8.270 nan 0.000 0.447 399 S N 0.570 116.264 115.700 -0.010 0.000 2.447 399 S HA -0.100 4.369 4.470 -0.001 0.000 0.233 399 S C 1.241 175.798 174.600 -0.071 0.000 1.006 399 S CA 1.025 59.196 58.200 -0.049 0.000 0.957 399 S CB -0.003 63.174 63.200 -0.037 0.000 0.773 399 S HN 0.189 nan 8.310 nan 0.000 0.507 400 D N 2.220 122.578 120.400 -0.069 0.000 2.178 400 D HA 0.015 4.654 4.640 -0.001 0.000 0.202 400 D C 1.633 177.824 176.300 -0.182 0.000 0.974 400 D CA 1.399 55.337 54.000 -0.104 0.000 0.841 400 D CB -0.077 40.666 40.800 -0.096 0.000 0.953 400 D HN 0.779 nan 8.370 nan 0.000 0.478 401 I N -5.344 115.053 120.570 -0.287 0.000 4.160 401 I HA 0.406 4.575 4.170 -0.001 0.000 0.325 401 I C 0.750 176.645 176.117 -0.370 0.000 1.455 401 I CA -0.100 60.949 61.300 -0.418 0.000 1.142 401 I CB 0.746 38.296 38.000 -0.750 0.000 1.262 401 I HN -0.081 nan 8.210 nan 0.000 0.483 402 G N 1.357 110.020 108.800 -0.228 0.000 2.225 402 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.264 402 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.264 402 G C -0.428 174.340 174.900 -0.220 0.000 1.060 402 G CA 0.057 45.062 45.100 -0.158 0.000 0.833 402 G HN 0.514 nan 8.290 nan 0.000 0.498 403 W N 0.639 121.624 121.300 -0.524 0.000 2.817 403 W HA 0.400 5.059 4.660 -0.001 0.000 0.433 403 W C 0.464 176.520 176.519 -0.771 0.000 0.838 403 W CA -1.664 55.178 57.345 -0.838 0.000 2.356 403 W CB -0.729 28.590 29.460 -0.236 0.000 1.216 403 W HN 0.312 nan 8.180 nan 0.000 0.793 404 N N 0.864 119.228 118.700 -0.559 0.000 3.105 404 N HA 0.196 4.935 4.740 -0.001 0.000 0.256 404 N C -0.741 174.561 175.510 -0.347 0.000 1.174 404 N CA -0.293 52.573 53.050 -0.308 0.000 1.030 404 N CB 0.156 38.553 38.487 -0.149 0.000 1.305 404 N HN -0.285 nan 8.380 nan 0.000 0.509 405 F N 1.029 120.953 119.950 -0.044 0.000 2.378 405 F HA 0.428 4.955 4.527 0.000 0.000 0.325 405 F C -1.611 174.176 175.800 -0.023 0.000 1.097 405 F CA -2.671 55.286 58.000 -0.073 0.000 1.079 405 F CB 0.130 39.023 39.000 -0.178 0.000 1.240 405 F HN 0.181 nan 8.300 nan 0.000 0.519 406 P HA 0.125 nan 4.420 nan 0.000 0.267 406 P C -0.753 176.615 177.300 0.112 0.000 1.205 406 P CA 0.056 63.225 63.100 0.116 0.000 0.765 406 P CB 0.484 32.235 31.700 0.084 0.000 0.828 407 Q N 1.806 121.663 119.800 0.096 0.000 2.450 407 Q HA -0.272 4.067 4.340 -0.001 0.000 0.255 407 Q C 0.003 176.070 176.000 0.111 0.000 1.003 407 Q CA 0.952 56.809 55.803 0.090 0.000 1.097 407 Q CB -2.566 26.213 28.738 0.069 0.000 1.544 407 Q HN 0.461 nan 8.270 nan 0.000 0.531 408 N N -1.253 117.541 118.700 0.158 0.000 2.735 408 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 408 N C -1.046 174.599 175.510 0.224 0.000 1.083 408 N CA 1.465 54.646 53.050 0.219 0.000 0.703 408 N CB -0.253 38.326 38.487 0.154 0.000 1.005 408 N HN 0.303 nan 8.380 nan 0.000 0.550 409 K N 0.522 121.005 120.400 0.139 0.000 2.371 409 K HA 0.444 4.764 4.320 -0.001 0.000 0.251 409 K C 0.067 176.545 176.600 -0.203 0.000 0.934 409 K CA -0.516 55.793 56.287 0.037 0.000 0.798 409 K CB 2.440 34.944 32.500 0.006 0.000 1.204 409 K HN 0.130 nan 8.250 nan 0.000 0.427 410 K N 1.145 121.408 120.400 -0.229 0.000 2.604 410 K HA 0.384 4.704 4.320 -0.001 0.000 0.247 410 K C 0.394 176.861 176.600 -0.223 0.000 0.956 410 K CA -0.004 56.029 56.287 -0.423 0.000 0.896 410 K CB 0.816 32.814 32.500 -0.836 0.000 1.131 410 K HN 0.735 nan 8.250 nan 0.000 0.440 411 G N 2.140 110.815 108.800 -0.209 0.000 2.651 411 G HA2 -0.454 3.505 3.960 -0.001 0.000 0.315 411 G HA3 -0.454 3.505 3.960 -0.001 0.000 0.315 411 G C 0.795 175.590 174.900 -0.176 0.000 1.258 411 G CA 0.925 45.901 45.100 -0.207 0.000 1.002 411 G HN 0.768 nan 8.290 nan 0.000 0.551 412 T N -1.753 112.641 114.554 -0.268 0.000 3.129 412 T HA 0.475 4.824 4.350 -0.001 0.000 0.251 412 T C 0.661 175.359 174.700 -0.004 0.000 1.117 412 T CA 0.787 62.804 62.100 -0.138 0.000 1.034 412 T CB -0.032 68.751 68.868 -0.141 0.000 0.968 412 T HN 0.380 nan 8.240 nan 0.000 0.526 413 F N 2.314 122.179 119.950 -0.141 0.000 2.385 413 F HA 0.668 5.196 4.527 0.001 0.000 0.336 413 F C 0.711 176.318 175.800 -0.321 0.000 1.100 413 F CA -2.144 55.690 58.000 -0.278 0.000 1.116 413 F CB 1.341 40.167 39.000 -0.290 0.000 1.166 413 F HN -0.025 nan 8.300 nan 0.000 0.511 414 S N 1.932 117.416 115.700 -0.361 0.000 2.578 414 S HA 0.518 4.987 4.470 -0.001 0.000 0.301 414 S C -0.906 173.258 174.600 -0.726 0.000 1.091 414 S CA -0.386 57.589 58.200 -0.375 0.000 1.032 414 S CB 1.120 64.067 63.200 -0.421 0.000 1.064 414 S HN 0.491 nan 8.310 nan 0.000 0.508 415 Y N 0.651 120.843 120.300 -0.180 0.000 2.666 415 Y HA 0.262 4.810 4.550 -0.002 0.000 0.264 415 Y C 0.987 176.820 175.900 -0.112 0.000 1.054 415 Y CA -0.579 57.429 58.100 -0.154 0.000 1.121 415 Y CB -0.554 37.889 38.460 -0.029 0.000 1.190 415 Y HN 0.599 nan 8.280 nan 0.000 0.587 416 N N 0.565 119.170 118.700 -0.158 0.000 2.106 416 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 416 N C -0.311 174.859 175.510 -0.566 0.000 1.029 416 N CA 0.942 53.770 53.050 -0.369 0.000 0.848 416 N CB 0.177 38.383 38.487 -0.469 0.000 1.007 416 N HN 0.103 nan 8.380 nan 0.000 0.423 417 F N 0.963 120.562 119.950 -0.584 0.000 2.493 417 F HA 0.461 4.987 4.527 -0.002 0.000 0.329 417 F C -1.205 174.555 175.800 -0.067 0.000 1.126 417 F CA -1.924 55.928 58.000 -0.247 0.000 0.937 417 F CB 0.839 39.787 39.000 -0.087 0.000 1.146 417 F HN -0.103 nan 8.300 nan 0.000 0.442 418 C N 7.600 126.753 119.300 -0.245 0.000 2.301 418 C HA 0.687 5.146 4.460 -0.001 0.000 0.323 418 C C -0.178 174.650 174.990 -0.270 0.000 1.265 418 C CA -0.919 58.050 59.018 -0.082 0.000 1.503 418 C CB -0.287 27.663 27.740 0.350 0.000 2.195 418 C HN 0.624 nan 8.230 nan 0.000 0.477 419 I N 2.776 123.227 120.570 -0.199 0.000 2.468 419 I HA 0.275 4.444 4.170 -0.001 0.000 0.284 419 I C 0.006 176.124 176.117 0.002 0.000 1.038 419 I CA -0.147 61.017 61.300 -0.226 0.000 1.083 419 I CB 1.206 38.996 38.000 -0.349 0.000 1.223 419 I HN 0.643 nan 8.210 nan 0.000 0.443 420 E N 6.211 126.403 120.200 -0.014 0.000 2.290 420 E HA 0.016 4.365 4.350 -0.001 0.000 0.277 420 E C -0.398 176.191 176.600 -0.017 0.000 1.035 420 E CA -0.425 55.983 56.400 0.013 0.000 0.873 420 E CB 0.862 30.433 29.700 -0.215 0.000 1.029 420 E HN 0.492 nan 8.360 nan 0.000 0.419 421 D N 5.256 125.683 120.400 0.045 0.000 2.450 421 D HA -0.013 4.626 4.640 -0.001 0.000 0.247 421 D C -1.663 174.642 176.300 0.008 0.000 1.162 421 D CA -1.497 52.530 54.000 0.044 0.000 0.879 421 D CB 1.325 42.177 40.800 0.086 0.000 1.163 421 D HN 0.347 nan 8.370 nan 0.000 0.472 422 P HA -0.112 nan 4.420 nan 0.000 0.219 422 P C 0.096 177.155 177.300 -0.401 0.000 1.146 422 P CA 1.304 64.275 63.100 -0.214 0.000 0.808 422 P CB 0.149 31.695 31.700 -0.256 0.000 0.779 423 Y N -2.205 118.161 120.300 0.109 0.000 2.723 423 Y HA 0.242 4.791 4.550 -0.002 0.000 0.272 423 Y C 0.994 176.869 175.900 -0.041 0.000 1.142 423 Y CA -0.484 57.675 58.100 0.098 0.000 1.217 423 Y CB -0.368 38.219 38.460 0.211 0.000 1.391 423 Y HN -0.196 nan 8.280 nan 0.000 0.479 424 E N 1.861 122.003 120.200 -0.096 0.000 2.299 424 E HA 0.013 4.362 4.350 -0.001 0.000 0.272 424 E C -0.513 175.948 176.600 -0.232 0.000 1.043 424 E CA 0.384 56.412 56.400 -0.620 0.000 0.895 424 E CB 0.065 29.285 29.700 -0.800 0.000 1.011 424 E HN 0.263 nan 8.360 nan 0.000 0.432 425 D N 1.807 122.103 120.400 -0.173 0.000 3.059 425 D HA -0.168 4.471 4.640 -0.001 0.000 0.220 425 D C -0.473 175.853 176.300 0.044 0.000 1.169 425 D CA 0.616 54.611 54.000 -0.007 0.000 0.902 425 D CB -1.518 39.307 40.800 0.042 0.000 1.116 425 D HN 0.204 nan 8.370 nan 0.000 0.417 426 V N 0.003 119.937 119.914 0.033 0.000 2.529 426 V HA 0.384 4.503 4.120 -0.001 0.000 0.292 426 V C 1.935 178.061 176.094 0.053 0.000 1.028 426 V CA 1.382 63.706 62.300 0.039 0.000 1.074 426 V CB 0.963 32.812 31.823 0.045 0.000 0.958 426 V HN 0.592 nan 8.190 nan 0.000 0.481 427 G N 4.275 113.097 108.800 0.037 0.000 2.199 427 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.254 427 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.254 427 G C 0.577 175.511 174.900 0.056 0.000 0.982 427 G CA 0.610 45.735 45.100 0.043 0.000 0.632 427 G HN 1.309 nan 8.290 nan 0.000 0.529 428 T N -3.419 111.179 114.554 0.073 0.000 3.337 428 T HA 0.590 4.939 4.350 -0.001 0.000 0.299 428 T C 1.617 176.390 174.700 0.122 0.000 0.998 428 T CA 1.309 63.462 62.100 0.087 0.000 0.948 428 T CB 0.741 69.658 68.868 0.083 0.000 1.170 428 T HN 2.088 nan 8.240 nan 0.000 0.508 429 G N 0.156 109.048 108.800 0.153 0.000 2.480 429 G HA2 0.355 4.314 3.960 -0.001 0.000 0.193 429 G HA3 0.355 4.314 3.960 -0.001 0.000 0.193 429 G C 0.799 175.953 174.900 0.425 0.000 1.004 429 G CA 0.185 45.443 45.100 0.263 0.000 0.696 429 G HN 1.825 nan 8.290 nan 0.000 0.478 430 G N -0.944 108.036 108.800 0.300 0.000 2.814 430 G HA2 0.281 4.240 3.960 -0.001 0.000 0.677 430 G HA3 0.281 4.240 3.960 -0.001 0.000 0.677 430 G C -0.690 174.479 174.900 0.449 0.000 1.429 430 G CA 0.089 45.416 45.100 0.378 0.000 0.868 430 G HN 1.788 nan 8.290 nan 0.000 0.553 431 L N 0.428 121.886 121.223 0.391 0.000 2.381 431 L HA 0.751 5.090 4.340 -0.001 0.000 0.274 431 L C -0.298 176.697 176.870 0.209 0.000 0.988 431 L CA -1.163 53.791 54.840 0.191 0.000 0.824 431 L CB 1.896 43.974 42.059 0.032 0.000 1.263 431 L HN 0.821 nan 8.230 nan 0.000 0.410 432 N N 4.448 123.067 118.700 -0.135 0.000 2.414 432 N HA 0.273 5.012 4.740 -0.001 0.000 0.256 432 N C 0.656 175.946 175.510 -0.366 0.000 1.029 432 N CA -0.200 52.661 53.050 -0.315 0.000 0.948 432 N CB 0.795 38.714 38.487 -0.948 0.000 1.102 432 N HN 0.787 nan 8.380 nan 0.000 0.496 433 L N 2.998 124.088 121.223 -0.222 0.000 2.362 433 L HA -0.011 4.328 4.340 -0.001 0.000 0.219 433 L C 1.773 178.503 176.870 -0.233 0.000 1.134 433 L CA 0.699 55.408 54.840 -0.219 0.000 0.807 433 L CB -0.416 41.511 42.059 -0.221 0.000 0.927 433 L HN 0.503 nan 8.230 nan 0.000 0.447 434 V N 0.540 120.274 119.914 -0.300 0.000 3.331 434 V HA -0.008 4.111 4.120 -0.001 0.000 0.332 434 V C 2.289 178.148 176.094 -0.392 0.000 1.341 434 V CA 0.259 62.420 62.300 -0.232 0.000 1.218 434 V CB -0.727 nan 31.823 nan 0.000 1.152 434 V HN 0.393 nan 8.190 nan 0.000 0.445 435 R N -1.450 118.666 120.500 -0.640 0.000 2.237 435 R HA -0.083 4.256 4.340 -0.001 0.000 0.219 435 R C 1.240 177.133 176.300 -0.677 0.000 1.080 435 R CA 1.521 57.083 56.100 -0.898 0.000 0.995 435 R CB -0.363 29.131 30.300 -1.343 0.000 0.875 435 R HN 0.692 nan 8.270 nan 0.000 0.462 436 H N 0.067 119.003 119.070 -0.224 0.000 2.539 436 H HA 0.152 4.707 4.556 -0.002 0.000 0.269 436 H C -0.154 175.177 175.328 0.005 0.000 0.980 436 H CA -0.270 55.739 56.048 -0.064 0.000 1.152 436 H CB 0.369 30.136 29.762 0.008 0.000 1.407 436 H HN 0.051 nan 8.280 nan 0.000 0.564 437 L N 3.209 124.433 121.223 0.002 0.000 2.295 437 L HA 0.110 4.449 4.340 -0.001 0.000 0.288 437 L C 0.310 177.184 176.870 0.008 0.000 1.079 437 L CA -0.265 54.626 54.840 0.084 0.000 0.830 437 L CB -0.095 42.035 42.059 0.117 0.000 1.200 437 L HN 0.163 nan 8.230 nan 0.000 0.438 438 H N 5.365 124.478 119.070 0.071 0.000 2.544 438 H HA 0.189 4.743 4.556 -0.002 0.000 0.365 438 H C -1.681 173.721 175.328 0.122 0.000 1.268 438 H CA -1.460 54.630 56.048 0.071 0.000 1.400 438 H CB 0.540 30.338 29.762 0.060 0.000 1.538 438 H HN 0.409 nan 8.280 nan 0.000 0.597 439 P HA -0.188 nan 4.420 nan 0.000 0.215 439 P C 1.254 178.684 177.300 0.217 0.000 1.157 439 P CA 2.021 65.275 63.100 0.256 0.000 0.874 439 P CB 0.022 31.835 31.700 0.188 0.000 0.790 440 A N -0.254 122.652 122.820 0.144 0.000 1.877 440 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 440 A C 2.298 179.912 177.584 0.050 0.000 1.186 440 A CA 1.902 53.981 52.037 0.069 0.000 0.620 440 A CB -1.242 17.783 19.000 0.040 0.000 0.822 440 A HN 0.097 nan 8.150 nan 0.000 0.443 441 K N -1.549 118.904 120.400 0.089 0.000 2.057 441 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 441 K C 1.804 178.445 176.600 0.068 0.000 1.049 441 K CA 1.575 57.899 56.287 0.061 0.000 0.931 441 K CB -0.336 32.217 32.500 0.089 0.000 0.714 441 K HN 0.413 nan 8.250 nan 0.000 0.440 442 F N 2.358 122.294 119.950 -0.023 0.000 2.120 442 F HA -0.272 4.255 4.527 -0.001 0.000 0.300 442 F C 2.177 177.890 175.800 -0.145 0.000 1.095 442 F CA 1.610 59.568 58.000 -0.069 0.000 1.249 442 F CB -0.359 38.638 39.000 -0.005 0.000 0.995 442 F HN 0.105 nan 8.300 nan 0.000 0.480 443 Q N 0.630 120.227 119.800 -0.339 0.000 2.084 443 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 443 Q C 2.578 178.367 176.000 -0.351 0.000 0.978 443 Q CA 1.884 57.423 55.803 -0.441 0.000 0.844 443 Q CB -0.894 27.709 28.738 -0.226 0.000 0.898 443 Q HN 0.497 nan 8.270 nan 0.000 0.426 444 L N -0.128 120.959 121.223 -0.226 0.000 2.083 444 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 444 L C 2.469 179.172 176.870 -0.279 0.000 1.083 444 L CA 0.752 55.469 54.840 -0.204 0.000 0.752 444 L CB -0.616 41.361 42.059 -0.137 0.000 0.899 444 L HN 0.036 nan 8.230 nan 0.000 0.433 445 V N 0.011 119.738 119.914 -0.313 0.000 2.261 445 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 445 V C 2.524 178.211 176.094 -0.678 0.000 1.047 445 V CA 1.806 63.842 62.300 -0.440 0.000 1.015 445 V CB -0.525 31.121 31.823 -0.296 0.000 0.642 445 V HN 0.425 nan 8.190 nan 0.000 0.446 446 K N -0.399 119.651 120.400 -0.583 0.000 2.074 446 K HA -0.271 4.048 4.320 -0.001 0.000 0.209 446 K C 2.265 178.689 176.600 -0.293 0.000 1.048 446 K CA 1.896 57.921 56.287 -0.436 0.000 0.926 446 K CB -0.268 31.819 32.500 -0.687 0.000 0.713 446 K HN 0.553 nan 8.250 nan 0.000 0.444 447 Q N 0.381 119.998 119.800 -0.304 0.000 2.124 447 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 447 Q C 1.953 177.849 176.000 -0.175 0.000 0.977 447 Q CA 1.041 56.726 55.803 -0.198 0.000 0.850 447 Q CB 0.073 28.707 28.738 -0.173 0.000 0.901 447 Q HN 0.249 nan 8.270 nan 0.000 0.429 448 E N 0.152 120.197 120.200 -0.259 0.000 2.110 448 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 448 E C 1.785 178.331 176.600 -0.090 0.000 0.988 448 E CA 0.973 57.273 56.400 -0.167 0.000 0.804 448 E CB -0.161 29.426 29.700 -0.189 0.000 0.745 448 E HN 0.335 nan 8.360 nan 0.000 0.458 449 F N 0.612 120.589 119.950 0.044 0.000 2.102 449 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 449 F C 2.373 178.074 175.800 -0.165 0.000 1.105 449 F CA 0.625 58.601 58.000 -0.041 0.000 1.239 449 F CB -1.021 37.975 39.000 -0.006 0.000 0.991 449 F HN 0.057 nan 8.300 nan 0.000 0.474 450 L N 0.469 121.710 121.223 0.030 0.000 2.056 450 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 450 L C 2.563 179.406 176.870 -0.045 0.000 1.078 450 L CA 1.632 56.445 54.840 -0.045 0.000 0.749 450 L CB -0.782 41.243 42.059 -0.056 0.000 0.901 450 L HN 0.069 nan 8.230 nan 0.000 0.433 451 R N -0.547 119.920 120.500 -0.056 0.000 2.083 451 R HA -0.201 4.138 4.340 -0.001 0.000 0.237 451 R C 2.161 178.406 176.300 -0.092 0.000 1.137 451 R CA 1.691 57.765 56.100 -0.042 0.000 0.951 451 R CB -0.462 29.817 30.300 -0.035 0.000 0.851 451 R HN 0.500 nan 8.270 nan 0.000 0.434 452 A N 0.602 123.268 122.820 -0.257 0.000 1.877 452 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 452 A C 2.402 179.728 177.584 -0.431 0.000 1.186 452 A CA 1.767 53.453 52.037 -0.586 0.000 0.620 452 A CB -0.977 17.036 19.000 -1.645 0.000 0.822 452 A HN 0.569 nan 8.150 nan 0.000 0.443 453 A N -0.792 121.870 122.820 -0.264 0.000 1.883 453 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 453 A C 2.144 179.810 177.584 0.136 0.000 1.186 453 A CA 1.838 53.894 52.037 0.032 0.000 0.624 453 A CB -0.678 18.328 19.000 0.011 0.000 0.822 453 A HN 0.655 nan 8.150 nan 0.000 0.444 454 Q N -1.097 118.751 119.800 0.081 0.000 2.084 454 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 454 Q C 1.606 177.698 176.000 0.154 0.000 0.978 454 Q CA 0.886 56.758 55.803 0.115 0.000 0.844 454 Q CB -0.555 28.241 28.738 0.097 0.000 0.898 454 Q HN 0.742 nan 8.270 nan 0.000 0.426 458 R N -0.125 120.356 120.500 -0.031 0.000 2.265 458 R HA 0.280 4.620 4.340 -0.001 0.000 0.194 458 R C -0.054 175.964 176.300 -0.470 0.000 0.931 458 R CA 0.513 56.433 56.100 -0.301 0.000 1.032 458 R CB 0.609 30.658 30.300 -0.419 0.000 0.980 458 R HN -0.098 nan 8.270 nan 0.000 0.497 459 F N -0.216 119.938 119.950 0.340 0.000 2.631 459 F HA 0.458 4.984 4.527 -0.001 0.000 0.328 459 F C 0.099 176.205 175.800 0.510 0.000 1.067 459 F CA -1.048 57.172 58.000 0.366 0.000 0.969 459 F CB 1.121 40.303 39.000 0.304 0.000 1.332 459 F HN -0.319 nan 8.300 nan 0.000 0.490 460 L N 1.892 123.336 121.223 0.368 0.000 2.358 460 L HA 0.402 4.742 4.340 -0.001 0.000 0.268 460 L C -1.671 174.913 176.870 -0.478 0.000 1.032 460 L CA -1.775 52.955 54.840 -0.184 0.000 0.805 460 L CB 1.647 43.577 42.059 -0.215 0.000 1.253 460 L HN 0.333 nan 8.230 nan 0.000 0.452 461 P HA -0.142 nan 4.420 nan 0.000 0.216 461 P C 1.106 178.178 177.300 -0.380 0.000 1.150 461 P CA 1.393 63.882 63.100 -1.019 0.000 0.843 461 P CB 0.103 31.253 31.700 -0.917 0.000 0.787 462 T N -1.348 113.040 114.554 -0.278 0.000 3.014 462 T HA -0.047 4.302 4.350 -0.001 0.000 0.263 462 T C 1.207 175.864 174.700 -0.071 0.000 1.078 462 T CA 1.180 63.196 62.100 -0.140 0.000 1.135 462 T CB -0.639 68.160 68.868 -0.115 0.000 0.895 462 T HN 0.269 nan 8.240 nan 0.000 0.480 463 N N 1.297 119.978 118.700 -0.032 0.000 2.187 463 N HA 0.318 5.057 4.740 -0.001 0.000 0.212 463 N C 0.201 175.715 175.510 0.006 0.000 1.152 463 N CA -0.324 52.747 53.050 0.035 0.000 0.872 463 N CB -0.175 38.378 38.487 0.109 0.000 1.025 463 N HN 0.308 nan 8.380 nan 0.000 0.514 464 A N 2.065 124.866 122.820 -0.031 0.000 2.511 464 A HA 0.260 4.579 4.320 -0.001 0.000 0.242 464 A C -0.871 176.522 177.584 -0.318 0.000 1.069 464 A CA -0.826 51.076 52.037 -0.225 0.000 0.763 464 A CB 0.327 19.378 19.000 0.085 0.000 1.001 464 A HN 0.195 nan 8.150 nan 0.000 0.498 465 P HA -0.068 nan 4.420 nan 0.000 0.216 465 P C 0.129 177.334 177.300 -0.158 0.000 1.153 465 P CA 1.218 64.129 63.100 -0.315 0.000 0.848 465 P CB 0.189 31.673 31.700 -0.361 0.000 0.787 466 E N -0.129 119.994 120.200 -0.129 0.000 2.207 466 E HA 0.282 4.631 4.350 -0.001 0.000 0.270 466 E C -0.058 176.565 176.600 0.039 0.000 0.927 466 E CA -0.543 55.840 56.400 -0.029 0.000 0.799 466 E CB 1.832 31.527 29.700 -0.008 0.000 1.172 466 E HN 0.080 nan 8.360 nan 0.000 0.404 467 K N 0.387 120.828 120.400 0.069 0.000 2.646 467 K HA 0.079 4.398 4.320 -0.001 0.000 0.206 467 K C 1.203 177.905 176.600 0.169 0.000 1.069 467 K CA 0.077 56.441 56.287 0.129 0.000 1.067 467 K CB 0.459 33.008 32.500 0.081 0.000 0.807 467 K HN 0.404 nan 8.250 nan 0.000 0.482 468 S N 0.099 115.904 115.700 0.174 0.000 2.423 468 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 468 S C 1.816 176.652 174.600 0.394 0.000 1.014 468 S CA 0.698 59.024 58.200 0.210 0.000 0.965 468 S CB -0.308 62.972 63.200 0.133 0.000 0.785 468 S HN 0.294 nan 8.310 nan 0.000 0.495 469 I N 1.128 121.945 120.570 0.412 0.000 2.454 469 I HA -0.067 4.102 4.170 -0.001 0.000 0.254 469 I C 1.709 178.075 176.117 0.415 0.000 1.156 469 I CA 1.118 62.675 61.300 0.427 0.000 1.433 469 I CB -0.261 37.895 38.000 0.259 0.000 1.082 469 I HN 0.303 nan 8.210 nan 0.000 0.432 470 L N 0.289 121.731 121.223 0.364 0.000 2.611 470 L HA 0.311 4.650 4.340 -0.001 0.000 0.229 470 L C 0.988 177.987 176.870 0.214 0.000 1.137 470 L CA -0.069 54.938 54.840 0.278 0.000 0.901 470 L CB -0.751 41.438 42.059 0.217 0.000 1.098 470 L HN 0.412 nan 8.230 nan 0.000 0.456 471 G N 0.000 108.940 108.800 0.234 0.000 5.446 471 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 471 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 471 G CA 0.000 45.208 45.100 0.180 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925