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 3dhw_1_A DATA FIRST_RESID 6 DATA SEQUENCE MWLLVRGVWE TLAMTFVSGF FGFVIGLPVG VLLYVTRPGQ IIANAKLYRT DATA SEQUENCE VSAIVNIFRS IPFIILLVWM IPFTRVIVGT SIGLQAAIVP LTVGAAPFIA DATA SEQUENCE RMVENALLEI PTGLIEASRA MGATPMQIVR KVLLPEALPG LVNAATITLI DATA SEQUENCE TLVGYSAMGG AVGAGGLGQI GYQYGYIGYN ATVMNTVLVL LVILVYLIQF DATA SEQUENCE AGD 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.260 176.300 -0.066 0.000 1.140 6 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 6 M CB 0.000 32.384 32.600 -0.359 0.000 1.302 7 W N 2.347 123.667 121.300 0.032 0.000 2.342 7 W HA -0.075 4.585 4.660 -0.000 0.000 0.297 7 W C 1.655 178.207 176.519 0.055 0.000 1.213 7 W CA 1.386 58.752 57.345 0.035 0.000 1.251 7 W CB -1.196 28.283 29.460 0.031 0.000 1.136 7 W HN 0.343 nan 8.180 nan 0.000 0.526 8 L N 0.332 121.776 121.223 0.368 0.000 2.083 8 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 8 L C 2.357 179.345 176.870 0.198 0.000 1.083 8 L CA 1.523 56.520 54.840 0.262 0.000 0.752 8 L CB -1.746 40.476 42.059 0.271 0.000 0.899 8 L HN 0.026 nan 8.230 nan 0.000 0.433 9 L N -1.128 120.194 121.223 0.166 0.000 2.042 9 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 9 L C 2.517 179.465 176.870 0.130 0.000 1.076 9 L CA 0.800 55.719 54.840 0.132 0.000 0.749 9 L CB -1.039 41.083 42.059 0.105 0.000 0.893 9 L HN 0.134 nan 8.230 nan 0.000 0.432 10 V N 0.335 120.326 119.914 0.128 0.000 2.307 10 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 10 V C 2.713 178.912 176.094 0.175 0.000 1.045 10 V CA 1.587 63.967 62.300 0.132 0.000 1.024 10 V CB -0.682 31.193 31.823 0.087 0.000 0.651 10 V HN 0.446 nan 8.190 nan 0.000 0.449 11 R N 0.768 121.366 120.500 0.164 0.000 2.103 11 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 11 R C 2.448 178.897 176.300 0.249 0.000 1.142 11 R CA 1.679 57.898 56.100 0.198 0.000 0.960 11 R CB -1.070 29.318 30.300 0.147 0.000 0.858 11 R HN 0.570 nan 8.270 nan 0.000 0.439 12 G N 1.001 109.905 108.800 0.174 0.000 2.402 12 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 12 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 12 G C 1.547 176.523 174.900 0.126 0.000 1.162 12 G CA 0.748 45.927 45.100 0.131 0.000 0.777 12 G HN 0.150 nan 8.290 nan 0.000 0.539 13 V N 0.367 120.373 119.914 0.153 0.000 2.358 13 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 13 V C 2.283 178.474 176.094 0.162 0.000 1.047 13 V CA 1.670 64.053 62.300 0.138 0.000 1.035 13 V CB -0.715 31.196 31.823 0.147 0.000 0.658 13 V HN 0.669 nan 8.190 nan 0.000 0.452 14 W N 1.498 122.828 121.300 0.050 0.000 2.335 14 W HA -0.230 4.430 4.660 -0.000 0.000 0.311 14 W C 2.225 178.772 176.519 0.047 0.000 1.213 14 W CA 2.139 59.514 57.345 0.050 0.000 1.274 14 W CB -0.062 29.416 29.460 0.030 0.000 1.148 14 W HN 0.345 nan 8.180 nan 0.000 0.498 15 E N -0.280 119.827 120.200 -0.154 0.000 2.106 15 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 15 E C 2.095 178.584 176.600 -0.184 0.000 0.984 15 E CA 2.110 58.356 56.400 -0.257 0.000 0.806 15 E CB -0.491 29.183 29.700 -0.043 0.000 0.750 15 E HN 0.154 nan 8.360 nan 0.000 0.458 16 T N 1.828 116.338 114.554 -0.073 0.000 2.759 16 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 16 T C 1.888 176.560 174.700 -0.047 0.000 1.042 16 T CA 0.851 62.931 62.100 -0.034 0.000 1.140 16 T CB -0.185 68.692 68.868 0.015 0.000 0.864 16 T HN 0.127 nan 8.240 nan 0.000 0.455 17 L N 0.975 122.154 121.223 -0.073 0.000 2.127 17 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 17 L C 2.977 179.844 176.870 -0.005 0.000 1.089 17 L CA 1.079 55.887 54.840 -0.054 0.000 0.757 17 L CB -0.952 41.096 42.059 -0.018 0.000 0.899 17 L HN 0.228 nan 8.230 nan 0.000 0.434 18 A N -0.271 122.470 122.820 -0.132 0.000 2.234 18 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 18 A C 2.131 179.747 177.584 0.052 0.000 1.167 18 A CA 1.300 53.319 52.037 -0.030 0.000 0.698 18 A CB -0.374 18.443 19.000 -0.304 0.000 0.779 18 A HN 0.274 nan 8.150 nan 0.000 0.475 19 M N -0.721 118.884 119.600 0.008 0.000 2.117 19 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 19 M C 2.113 178.442 176.300 0.048 0.000 1.065 19 M CA 2.054 57.367 55.300 0.022 0.000 1.114 19 M CB -1.584 31.024 32.600 0.014 0.000 1.361 19 M HN 0.342 nan 8.290 nan 0.000 0.408 20 T N 0.023 114.576 114.554 -0.001 0.000 2.746 20 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 20 T C 1.595 176.203 174.700 -0.152 0.000 1.039 20 T CA 1.266 63.303 62.100 -0.105 0.000 1.142 20 T CB -0.453 68.294 68.868 -0.202 0.000 0.866 20 T HN 0.213 nan 8.240 nan 0.000 0.444 21 F N 0.973 120.860 119.950 -0.105 0.000 2.293 21 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 21 F C 2.391 178.171 175.800 -0.033 0.000 1.086 21 F CA 0.306 58.251 58.000 -0.092 0.000 1.375 21 F CB -0.750 38.174 39.000 -0.127 0.000 1.045 21 F HN -0.017 nan 8.300 nan 0.000 0.516 22 V N -1.039 118.971 119.914 0.160 0.000 2.295 22 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 22 V C 2.292 178.539 176.094 0.255 0.000 1.049 22 V CA 2.186 64.630 62.300 0.240 0.000 1.024 22 V CB -1.038 30.952 31.823 0.279 0.000 0.648 22 V HN 0.268 nan 8.190 nan 0.000 0.447 23 S N 0.724 116.324 115.700 -0.166 0.000 2.382 23 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 23 S C 2.098 176.303 174.600 -0.658 0.000 1.027 23 S CA 1.382 58.950 58.200 -1.053 0.000 0.991 23 S CB -0.795 62.016 63.200 -0.649 0.000 0.823 23 S HN 0.707 nan 8.310 nan 0.000 0.469 24 G N 0.391 108.987 108.800 -0.341 0.000 2.442 24 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 24 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 24 G C 1.220 175.951 174.900 -0.282 0.000 1.141 24 G CA 0.586 45.476 45.100 -0.349 0.000 0.763 24 G HN 0.507 nan 8.290 nan 0.000 0.554 25 F N 1.347 121.176 119.950 -0.203 0.000 2.146 25 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 25 F C 2.105 177.938 175.800 0.055 0.000 1.096 25 F CA 1.794 59.765 58.000 -0.049 0.000 1.275 25 F CB 0.014 39.048 39.000 0.057 0.000 1.008 25 F HN 0.241 nan 8.300 nan 0.000 0.480 26 F N -1.941 118.101 119.950 0.153 0.000 2.602 26 F HA 0.459 4.986 4.527 0.000 0.000 0.284 26 F C 2.084 177.937 175.800 0.090 0.000 1.111 26 F CA 0.547 58.608 58.000 0.101 0.000 1.405 26 F CB -1.437 37.656 39.000 0.155 0.000 1.121 26 F HN -0.170 nan 8.300 nan 0.000 0.603 27 G N 0.750 109.299 108.800 -0.419 0.000 2.475 27 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 27 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 27 G C 1.362 176.333 174.900 0.118 0.000 1.125 27 G CA 1.192 46.228 45.100 -0.107 0.000 0.755 27 G HN 0.325 nan 8.290 nan 0.000 0.565 28 F N 0.228 120.094 119.950 -0.141 0.000 2.092 28 F HA 0.100 4.627 4.527 -0.000 0.000 0.286 28 F C 2.830 178.581 175.800 -0.082 0.000 1.116 28 F CA 0.536 58.471 58.000 -0.109 0.000 1.185 28 F CB -0.799 38.116 39.000 -0.142 0.000 1.034 28 F HN -0.045 nan 8.300 nan 0.000 0.479 29 V N 1.207 121.193 119.914 0.121 0.000 2.343 29 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 29 V C 1.963 178.077 176.094 0.033 0.000 1.051 29 V CA 2.211 64.522 62.300 0.018 0.000 1.036 29 V CB -0.662 31.099 31.823 -0.103 0.000 0.654 29 V HN 0.477 nan 8.190 nan 0.000 0.451 30 I N -3.152 117.475 120.570 0.096 0.000 4.057 30 I HA 0.421 4.591 4.170 -0.000 0.000 0.334 30 I C 1.914 178.076 176.117 0.075 0.000 1.308 30 I CA 0.861 62.206 61.300 0.076 0.000 1.125 30 I CB -0.219 37.833 38.000 0.087 0.000 1.034 30 I HN 0.085 nan 8.210 nan 0.000 0.401 31 G N 2.331 111.202 108.800 0.119 0.000 2.518 31 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.213 31 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.213 31 G C 1.429 176.334 174.900 0.007 0.000 1.226 31 G CA 0.490 45.643 45.100 0.089 0.000 0.822 31 G HN 0.278 nan 8.290 nan 0.000 0.546 32 L N 1.242 122.449 121.223 -0.026 0.000 2.042 32 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 32 L C -0.066 176.747 176.870 -0.095 0.000 1.076 32 L CA 1.245 56.035 54.840 -0.082 0.000 0.749 32 L CB -0.957 41.020 42.059 -0.137 0.000 0.893 32 L HN 0.182 nan 8.230 nan 0.000 0.432 33 P HA -0.144 nan 4.420 nan 0.000 0.221 33 P C 1.220 178.477 177.300 -0.073 0.000 1.145 33 P CA 1.209 64.266 63.100 -0.072 0.000 0.795 33 P CB 0.051 31.724 31.700 -0.045 0.000 0.775 34 V N -5.647 114.226 119.914 -0.068 0.000 3.483 34 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 34 V C 1.574 177.615 176.094 -0.088 0.000 1.389 34 V CA 0.639 62.893 62.300 -0.077 0.000 1.101 34 V CB -0.500 31.276 31.823 -0.078 0.000 0.971 34 V HN -0.000 nan 8.190 nan 0.000 0.434 35 G N -0.188 108.553 108.800 -0.099 0.000 3.088 35 G HA2 0.078 4.038 3.960 -0.000 0.000 0.212 35 G HA3 0.078 4.038 3.960 -0.000 0.000 0.212 35 G C 1.006 175.799 174.900 -0.178 0.000 1.173 35 G CA 0.751 45.787 45.100 -0.108 0.000 0.779 35 G HN 0.392 nan 8.290 nan 0.000 0.540 36 V N 0.688 120.483 119.914 -0.199 0.000 3.623 36 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 36 V C 2.310 178.302 176.094 -0.170 0.000 1.248 36 V CA 0.386 62.491 62.300 -0.325 0.000 1.156 36 V CB -0.230 31.464 31.823 -0.214 0.000 0.870 36 V HN 0.432 nan 8.190 nan 0.000 0.453 37 L N -0.976 120.212 121.223 -0.059 0.000 2.191 37 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 37 L C 2.358 179.331 176.870 0.172 0.000 1.103 37 L CA 1.088 55.992 54.840 0.107 0.000 0.769 37 L CB -0.565 41.551 42.059 0.095 0.000 0.908 37 L HN 0.389 nan 8.230 nan 0.000 0.438 38 L N -0.892 120.334 121.223 0.006 0.000 2.042 38 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 38 L C 2.496 179.408 176.870 0.070 0.000 1.076 38 L CA 1.834 56.674 54.840 0.001 0.000 0.749 38 L CB -0.571 41.439 42.059 -0.080 0.000 0.893 38 L HN 0.087 nan 8.230 nan 0.000 0.432 39 Y N -0.636 119.678 120.300 0.023 0.000 2.181 39 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 39 Y C 2.460 178.356 175.900 -0.006 0.000 1.146 39 Y CA 1.264 59.366 58.100 0.003 0.000 1.164 39 Y CB -1.135 37.331 38.460 0.009 0.000 0.982 39 Y HN 0.052 nan 8.280 nan 0.000 0.515 40 V N -0.108 119.926 119.914 0.201 0.000 3.623 40 V HA -0.096 4.024 4.120 -0.000 0.000 0.271 40 V C 2.072 178.071 176.094 -0.159 0.000 1.248 40 V CA 1.263 63.638 62.300 0.126 0.000 1.156 40 V CB -1.555 30.430 31.823 0.270 0.000 0.870 40 V HN 0.523 nan 8.190 nan 0.000 0.453 41 T N -1.009 113.387 114.554 -0.263 0.000 2.788 41 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 41 T C 1.735 176.096 174.700 -0.565 0.000 1.044 41 T CA 2.051 63.727 62.100 -0.707 0.000 1.139 41 T CB 0.203 68.906 68.868 -0.276 0.000 0.867 41 T HN 0.454 nan 8.240 nan 0.000 0.454 42 R N 0.174 120.513 120.500 -0.269 0.000 3.352 42 R HA 0.151 4.491 4.340 -0.000 0.000 0.036 42 R C -1.506 174.737 176.300 -0.096 0.000 0.806 42 R CA 0.525 56.514 56.100 -0.184 0.000 2.826 42 R CB -0.659 29.542 30.300 -0.164 0.000 1.183 42 R HN 0.354 nan 8.270 nan 0.000 0.505 43 P HA 0.291 nan 4.420 nan 0.000 0.255 43 P C -0.254 177.027 177.300 -0.030 0.000 1.248 43 P CA 1.054 64.128 63.100 -0.043 0.000 0.807 43 P CB 0.520 32.200 31.700 -0.035 0.000 1.150 44 G N 2.331 111.118 108.800 -0.021 0.000 2.540 44 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 44 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 44 G C 0.541 175.436 174.900 -0.008 0.000 0.993 44 G CA 0.263 45.357 45.100 -0.009 0.000 1.327 44 G HN 0.315 nan 8.290 nan 0.000 0.485 45 Q N 0.192 120.019 119.800 0.045 0.000 2.096 45 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 45 Q C 1.247 177.251 176.000 0.007 0.000 0.982 45 Q CA 1.610 57.446 55.803 0.053 0.000 0.850 45 Q CB 0.113 28.933 28.738 0.137 0.000 0.901 45 Q HN 0.704 nan 8.270 nan 0.000 0.422 46 I N 0.143 120.676 120.570 -0.063 0.000 2.722 46 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 46 I C -0.361 175.509 176.117 -0.412 0.000 1.161 46 I CA -1.450 59.690 61.300 -0.266 0.000 1.032 46 I CB 1.482 39.295 38.000 -0.310 0.000 1.244 46 I HN 0.156 nan 8.210 nan 0.000 0.421 47 I N 5.815 126.211 120.570 -0.290 0.000 3.388 47 I HA -0.048 4.122 4.170 -0.000 0.000 0.298 47 I C 0.269 176.216 176.117 -0.282 0.000 1.238 47 I CA 0.865 62.030 61.300 -0.225 0.000 1.376 47 I CB -0.156 37.749 38.000 -0.158 0.000 1.470 47 I HN 0.757 nan 8.210 nan 0.000 0.547 48 A N 5.114 127.836 122.820 -0.164 0.000 2.051 48 A HA 0.209 4.529 4.320 -0.000 0.000 0.234 48 A C -0.929 176.717 177.584 0.102 0.000 2.211 48 A CA -0.461 51.563 52.037 -0.022 0.000 1.967 48 A CB -0.673 18.339 19.000 0.020 0.000 0.646 48 A HN 0.796 nan 8.150 nan 0.000 0.933 49 N N -0.002 118.729 118.700 0.052 0.000 2.825 49 N HA 0.950 5.690 4.740 -0.000 0.000 0.253 49 N C -0.250 175.284 175.510 0.041 0.000 1.426 49 N CA 0.140 53.230 53.050 0.067 0.000 0.851 49 N CB 1.520 40.035 38.487 0.047 0.000 1.470 49 N HN 1.556 nan 8.380 nan 0.000 0.517 50 A N 0.193 123.042 122.820 0.048 0.000 5.972 50 A HA 0.298 4.618 4.320 -0.000 0.000 0.138 50 A C -0.564 177.051 177.584 0.050 0.000 0.987 50 A CA 0.158 52.217 52.037 0.036 0.000 1.278 50 A CB -0.469 18.552 19.000 0.035 0.000 2.349 50 A HN 0.760 nan 8.150 nan 0.000 1.122 51 K N 0.836 121.266 120.400 0.051 0.000 2.404 51 K HA 0.383 4.703 4.320 -0.000 0.000 0.194 51 K C 1.003 177.651 176.600 0.081 0.000 1.023 51 K CA 0.715 57.038 56.287 0.060 0.000 1.094 51 K CB -0.217 32.308 32.500 0.041 0.000 0.841 51 K HN 0.460 nan 8.250 nan 0.000 0.523 52 L N 0.344 121.618 121.223 0.085 0.000 2.079 52 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 52 L C 2.411 179.333 176.870 0.088 0.000 1.081 52 L CA 1.410 56.293 54.840 0.072 0.000 0.752 52 L CB -0.595 41.503 42.059 0.065 0.000 0.896 52 L HN 0.218 nan 8.230 nan 0.000 0.433 53 Y N 0.901 121.202 120.300 0.001 0.000 2.256 53 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 53 Y C 2.703 178.599 175.900 -0.006 0.000 1.155 53 Y CA 1.385 59.483 58.100 -0.004 0.000 1.203 53 Y CB -0.116 38.345 38.460 0.001 0.000 0.980 53 Y HN 0.016 nan 8.280 nan 0.000 0.530 54 R N -0.956 119.655 120.500 0.184 0.000 2.091 54 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 54 R C 2.210 178.517 176.300 0.012 0.000 1.136 54 R CA 2.111 58.278 56.100 0.112 0.000 0.959 54 R CB -0.623 29.725 30.300 0.081 0.000 0.856 54 R HN 0.491 nan 8.270 nan 0.000 0.437 55 T N -2.359 112.192 114.554 -0.006 0.000 3.010 55 T HA 0.071 4.421 4.350 -0.000 0.000 0.252 55 T C 2.014 176.662 174.700 -0.086 0.000 1.047 55 T CA 0.349 62.429 62.100 -0.033 0.000 1.140 55 T CB -0.197 68.665 68.868 -0.009 0.000 0.885 55 T HN -0.065 nan 8.240 nan 0.000 0.464 56 V N 3.120 122.960 119.914 -0.123 0.000 2.358 56 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 56 V C 3.199 179.136 176.094 -0.262 0.000 1.047 56 V CA 2.035 64.230 62.300 -0.175 0.000 1.035 56 V CB -0.838 30.890 31.823 -0.159 0.000 0.658 56 V HN 0.767 nan 8.190 nan 0.000 0.452 57 S N 0.956 116.423 115.700 -0.388 0.000 2.406 57 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 57 S C 2.072 176.549 174.600 -0.205 0.000 1.020 57 S CA 1.148 59.097 58.200 -0.418 0.000 0.965 57 S CB -0.389 62.408 63.200 -0.672 0.000 0.798 57 S HN 0.535 nan 8.310 nan 0.000 0.488 58 A N 2.855 125.591 122.820 -0.141 0.000 1.898 58 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 58 A C 2.306 179.866 177.584 -0.041 0.000 1.181 58 A CA 1.363 53.361 52.037 -0.065 0.000 0.620 58 A CB -0.957 18.023 19.000 -0.035 0.000 0.819 58 A HN 0.841 nan 8.150 nan 0.000 0.442 59 I N -2.537 117.987 120.570 -0.076 0.000 2.252 59 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 59 I C 1.957 178.022 176.117 -0.087 0.000 1.102 59 I CA 1.499 62.766 61.300 -0.057 0.000 1.385 59 I CB -0.703 37.182 38.000 -0.190 0.000 1.064 59 I HN 0.038 nan 8.210 nan 0.000 0.414 60 V N 2.357 122.165 119.914 -0.176 0.000 2.287 60 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 60 V C 2.589 178.695 176.094 0.019 0.000 1.053 60 V CA 2.612 64.829 62.300 -0.138 0.000 1.027 60 V CB -1.361 30.372 31.823 -0.150 0.000 0.646 60 V HN 0.572 nan 8.190 nan 0.000 0.447 61 N N 0.799 119.498 118.700 -0.002 0.000 2.120 61 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 61 N C 1.730 177.287 175.510 0.078 0.000 1.024 61 N CA 2.221 55.289 53.050 0.031 0.000 0.852 61 N CB -0.366 38.120 38.487 -0.003 0.000 1.003 61 N HN 0.681 nan 8.380 nan 0.000 0.424 62 I N -3.006 117.626 120.570 0.102 0.000 2.315 62 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 62 I C 1.398 177.608 176.117 0.156 0.000 1.117 62 I CA 1.038 62.401 61.300 0.105 0.000 1.404 62 I CB -0.606 37.448 38.000 0.091 0.000 1.071 62 I HN -0.153 nan 8.210 nan 0.000 0.419 63 F N 2.015 121.934 119.950 -0.051 0.000 2.134 63 F HA -0.065 4.462 4.527 0.000 0.000 0.299 63 F C 2.774 178.582 175.800 0.012 0.000 1.097 63 F CA 1.377 59.351 58.000 -0.043 0.000 1.264 63 F CB -0.771 38.207 39.000 -0.037 0.000 1.001 63 F HN -0.042 nan 8.300 nan 0.000 0.479 64 R N -0.023 120.625 120.500 0.247 0.000 2.096 64 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 64 R C 2.496 178.881 176.300 0.141 0.000 1.127 64 R CA 1.612 57.848 56.100 0.227 0.000 0.968 64 R CB -0.756 29.657 30.300 0.187 0.000 0.861 64 R HN 0.392 nan 8.270 nan 0.000 0.440 65 S N 0.890 116.638 115.700 0.080 0.000 2.383 65 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 65 S C 1.167 175.760 174.600 -0.012 0.000 1.030 65 S CA 0.590 58.805 58.200 0.025 0.000 1.002 65 S CB -0.370 62.828 63.200 -0.003 0.000 0.829 65 S HN 0.141 nan 8.310 nan 0.000 0.467 66 I N 3.220 123.764 120.570 -0.045 0.000 2.692 66 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 66 I C -2.182 173.915 176.117 -0.033 0.000 1.159 66 I CA -1.823 59.422 61.300 -0.090 0.000 1.423 66 I CB 0.486 38.370 38.000 -0.193 0.000 1.380 66 I HN 0.191 nan 8.210 nan 0.000 0.580 67 P HA 0.181 nan 4.420 nan 0.000 0.278 67 P C 0.390 177.718 177.300 0.047 0.000 1.258 67 P CA -0.441 62.629 63.100 -0.050 0.000 0.811 67 P CB 0.525 32.169 31.700 -0.094 0.000 1.063 68 F N 1.143 120.908 119.950 -0.309 0.000 2.069 68 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 68 F C 2.076 177.717 175.800 -0.264 0.000 1.113 68 F CA 1.292 58.982 58.000 -0.518 0.000 1.214 68 F CB -1.313 37.044 39.000 -1.072 0.000 0.978 68 F HN 0.222 nan 8.300 nan 0.000 0.474 69 I N -1.326 119.272 120.570 0.046 0.000 2.584 69 I HA -0.078 4.092 4.170 -0.000 0.000 0.255 69 I C 2.197 178.359 176.117 0.076 0.000 1.145 69 I CA 1.165 62.504 61.300 0.064 0.000 1.462 69 I CB -1.759 36.261 38.000 0.032 0.000 1.102 69 I HN 0.087 nan 8.210 nan 0.000 0.433 70 I N 1.263 121.862 120.570 0.049 0.000 2.315 70 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 70 I C 2.306 178.470 176.117 0.078 0.000 1.117 70 I CA 1.186 62.515 61.300 0.049 0.000 1.404 70 I CB -0.398 37.603 38.000 0.002 0.000 1.071 70 I HN 0.257 nan 8.210 nan 0.000 0.419 71 L N -0.276 120.980 121.223 0.055 0.000 2.093 71 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 71 L C 2.200 179.165 176.870 0.159 0.000 1.085 71 L CA 1.695 56.564 54.840 0.048 0.000 0.755 71 L CB -0.893 41.161 42.059 -0.008 0.000 0.904 71 L HN 0.336 nan 8.230 nan 0.000 0.435 72 L N -1.259 120.059 121.223 0.159 0.000 2.017 72 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 72 L C 2.508 179.461 176.870 0.137 0.000 1.073 72 L CA 2.042 56.967 54.840 0.143 0.000 0.745 72 L CB -0.968 41.182 42.059 0.152 0.000 0.894 72 L HN 0.143 nan 8.230 nan 0.000 0.432 73 V N -1.122 118.873 119.914 0.135 0.000 2.343 73 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 73 V C 2.233 178.432 176.094 0.174 0.000 1.051 73 V CA 2.189 64.560 62.300 0.119 0.000 1.036 73 V CB -0.570 31.312 31.823 0.098 0.000 0.654 73 V HN 0.804 nan 8.190 nan 0.000 0.451 74 W N 0.107 121.429 121.300 0.037 0.000 2.358 74 W HA -0.212 4.448 4.660 -0.000 0.000 0.303 74 W C 2.276 178.889 176.519 0.156 0.000 1.208 74 W CA 2.224 59.610 57.345 0.069 0.000 1.274 74 W CB -0.168 29.303 29.460 0.018 0.000 1.138 74 W HN 0.196 nan 8.180 nan 0.000 0.515 75 M N -0.187 119.647 119.600 0.390 0.000 2.374 75 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 75 M C 1.945 178.342 176.300 0.163 0.000 1.067 75 M CA 1.215 56.686 55.300 0.285 0.000 1.103 75 M CB -0.548 32.176 32.600 0.208 0.000 1.402 75 M HN 0.034 nan 8.290 nan 0.000 0.444 76 I N 0.490 121.111 120.570 0.084 0.000 2.145 76 I HA -0.275 3.895 4.170 -0.000 0.000 0.244 76 I C -0.617 175.479 176.117 -0.036 0.000 1.075 76 I CA 1.941 63.251 61.300 0.017 0.000 1.332 76 I CB -1.718 36.281 38.000 -0.002 0.000 1.033 76 I HN 0.151 nan 8.210 nan 0.000 0.410 77 P HA -0.185 nan 4.420 nan 0.000 0.215 77 P C 1.648 178.792 177.300 -0.260 0.000 1.157 77 P CA 1.681 64.640 63.100 -0.235 0.000 0.874 77 P CB -0.094 31.371 31.700 -0.392 0.000 0.790 78 F N -0.711 119.118 119.950 -0.203 0.000 2.171 78 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 78 F C 2.338 178.092 175.800 -0.078 0.000 1.090 78 F CA 1.614 59.529 58.000 -0.141 0.000 1.293 78 F CB -1.654 37.264 39.000 -0.135 0.000 1.013 78 F HN -0.097 nan 8.300 nan 0.000 0.486 79 T N -0.266 114.347 114.554 0.099 0.000 2.759 79 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 79 T C 2.051 176.750 174.700 -0.002 0.000 1.042 79 T CA 1.310 63.433 62.100 0.039 0.000 1.140 79 T CB -0.253 68.621 68.868 0.009 0.000 0.864 79 T HN 0.214 nan 8.240 nan 0.000 0.455 80 R N 0.710 121.189 120.500 -0.034 0.000 2.081 80 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 80 R C 2.724 178.995 176.300 -0.049 0.000 1.131 80 R CA 1.578 57.647 56.100 -0.053 0.000 0.960 80 R CB -0.801 29.449 30.300 -0.083 0.000 0.856 80 R HN 0.476 nan 8.270 nan 0.000 0.436 81 V N -0.786 119.092 119.914 -0.059 0.000 2.626 81 V HA 0.040 4.160 4.120 -0.000 0.000 0.252 81 V C 1.100 177.191 176.094 -0.006 0.000 1.067 81 V CA 1.164 63.434 62.300 -0.051 0.000 1.081 81 V CB -0.306 31.463 31.823 -0.091 0.000 0.686 81 V HN 0.054 nan 8.190 nan 0.000 0.468 82 I N 1.683 122.263 120.570 0.018 0.000 2.378 82 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 82 I C 0.489 176.609 176.117 0.005 0.000 0.992 82 I CA -1.157 60.160 61.300 0.029 0.000 1.154 82 I CB 1.880 39.916 38.000 0.061 0.000 1.315 82 I HN 0.083 nan 8.210 nan 0.000 0.448 83 V N 3.457 123.371 119.914 0.001 0.000 5.433 83 V HA -0.184 3.936 4.120 -0.000 0.000 0.140 83 V C 0.624 176.701 176.094 -0.028 0.000 0.738 83 V CA 0.486 62.778 62.300 -0.014 0.000 0.563 83 V CB -2.563 29.252 31.823 -0.014 0.000 0.160 83 V HN 0.981 nan 8.190 nan 0.000 0.322 84 G N 1.057 109.841 108.800 -0.027 0.000 2.638 84 G HA2 0.602 4.562 3.960 -0.000 0.000 0.302 84 G HA3 0.602 4.562 3.960 -0.000 0.000 0.302 84 G C 0.291 175.170 174.900 -0.036 0.000 1.365 84 G CA 0.024 45.104 45.100 -0.034 0.000 0.987 84 G HN 0.790 nan 8.290 nan 0.000 0.495 85 T N -1.805 112.726 114.554 -0.038 0.000 3.086 85 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 85 T C 1.629 176.306 174.700 -0.038 0.000 1.074 85 T CA 1.172 63.250 62.100 -0.036 0.000 0.988 85 T CB 0.132 68.980 68.868 -0.033 0.000 0.988 85 T HN 2.048 nan 8.240 nan 0.000 0.530 86 S N -0.032 115.645 115.700 -0.040 0.000 2.105 86 S HA -0.172 4.298 4.470 -0.000 0.000 0.242 86 S C 0.018 174.594 174.600 -0.039 0.000 1.128 86 S CA 0.959 59.136 58.200 -0.039 0.000 1.482 86 S CB -2.078 61.097 63.200 -0.043 0.000 1.865 86 S HN 0.730 nan 8.310 nan 0.000 0.577 87 I N 1.169 121.714 120.570 -0.041 0.000 3.042 87 I HA 0.686 4.856 4.170 -0.000 0.000 0.310 87 I C 0.798 176.888 176.117 -0.045 0.000 1.117 87 I CA -0.155 61.119 61.300 -0.043 0.000 1.003 87 I CB 2.021 39.996 38.000 -0.041 0.000 1.228 87 I HN 0.828 nan 8.210 nan 0.000 0.443 88 G N 2.056 110.827 108.800 -0.049 0.000 2.661 88 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.685 88 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.685 88 G C 0.079 174.942 174.900 -0.062 0.000 1.298 88 G CA -0.536 44.535 45.100 -0.048 0.000 0.855 88 G HN 0.606 nan 8.290 nan 0.000 0.560 89 L N -0.365 120.819 121.223 -0.064 0.000 2.046 89 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 89 L C 3.066 179.873 176.870 -0.106 0.000 1.077 89 L CA 2.373 57.161 54.840 -0.087 0.000 0.747 89 L CB -0.372 41.631 42.059 -0.093 0.000 0.896 89 L HN 0.748 nan 8.230 nan 0.000 0.432 90 Q N 0.252 119.994 119.800 -0.097 0.000 2.050 90 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 90 Q C 2.197 178.126 176.000 -0.118 0.000 0.980 90 Q CA 2.283 58.018 55.803 -0.113 0.000 0.840 90 Q CB -0.268 28.418 28.738 -0.086 0.000 0.898 90 Q HN 0.442 nan 8.270 nan 0.000 0.424 91 A N 0.040 122.805 122.820 -0.092 0.000 1.930 91 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 91 A C 2.272 179.799 177.584 -0.096 0.000 1.175 91 A CA 1.642 53.629 52.037 -0.083 0.000 0.627 91 A CB -1.102 17.862 19.000 -0.061 0.000 0.815 91 A HN 0.505 nan 8.150 nan 0.000 0.443 92 A N 0.916 123.676 122.820 -0.099 0.000 1.902 92 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 92 A C 2.134 179.621 177.584 -0.162 0.000 1.181 92 A CA 1.576 53.546 52.037 -0.112 0.000 0.623 92 A CB -0.918 18.023 19.000 -0.098 0.000 0.818 92 A HN 0.975 nan 8.150 nan 0.000 0.443 93 I N -2.457 118.012 120.570 -0.167 0.000 2.286 93 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 93 I C 1.978 177.967 176.117 -0.213 0.000 1.115 93 I CA 1.491 62.675 61.300 -0.193 0.000 1.392 93 I CB -0.838 37.060 38.000 -0.169 0.000 1.065 93 I HN 0.053 nan 8.210 nan 0.000 0.418 94 V N 2.054 121.858 119.914 -0.184 0.000 2.282 94 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 94 V C 0.131 176.132 176.094 -0.154 0.000 1.057 94 V CA 2.618 64.832 62.300 -0.144 0.000 1.032 94 V CB -1.817 29.953 31.823 -0.088 0.000 0.645 94 V HN 0.378 nan 8.190 nan 0.000 0.447 95 P HA -0.037 nan 4.420 nan 0.000 0.222 95 P C 1.659 178.716 177.300 -0.405 0.000 1.153 95 P CA 0.803 63.795 63.100 -0.180 0.000 0.798 95 P CB 0.018 31.657 31.700 -0.101 0.000 0.796 96 L N -0.580 120.300 121.223 -0.571 0.000 2.056 96 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 96 L C 2.489 178.917 176.870 -0.737 0.000 1.078 96 L CA 2.322 56.601 54.840 -0.935 0.000 0.749 96 L CB -2.155 39.454 42.059 -0.751 0.000 0.901 96 L HN 0.109 nan 8.230 nan 0.000 0.433 97 T N -4.107 110.116 114.554 -0.550 0.000 2.746 97 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 97 T C 1.908 176.277 174.700 -0.552 0.000 1.039 97 T CA 1.461 63.094 62.100 -0.777 0.000 1.142 97 T CB -0.826 67.885 68.868 -0.263 0.000 0.866 97 T HN 0.064 nan 8.240 nan 0.000 0.444 98 V N 1.896 121.639 119.914 -0.285 0.000 2.358 98 V HA 0.051 4.171 4.120 -0.000 0.000 0.246 98 V C 3.112 179.161 176.094 -0.075 0.000 1.047 98 V CA 1.742 63.977 62.300 -0.108 0.000 1.035 98 V CB -1.413 30.419 31.823 0.014 0.000 0.658 98 V HN 0.703 nan 8.190 nan 0.000 0.452 99 G N -0.354 108.338 108.800 -0.180 0.000 2.442 99 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 99 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 99 G C 1.723 176.582 174.900 -0.068 0.000 1.141 99 G CA 1.019 46.094 45.100 -0.041 0.000 0.763 99 G HN 0.605 nan 8.290 nan 0.000 0.554 100 A N 1.049 123.697 122.820 -0.286 0.000 1.969 100 A HA 0.365 4.685 4.320 -0.000 0.000 0.218 100 A C 2.798 180.320 177.584 -0.102 0.000 1.169 100 A CA 1.890 53.760 52.037 -0.278 0.000 0.635 100 A CB -0.667 17.882 19.000 -0.751 0.000 0.810 100 A HN 0.749 nan 8.150 nan 0.000 0.445 101 A N 0.786 123.530 122.820 -0.128 0.000 1.873 101 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 101 A C 0.455 178.072 177.584 0.055 0.000 1.193 101 A CA 2.028 54.053 52.037 -0.019 0.000 0.629 101 A CB -1.620 17.357 19.000 -0.039 0.000 0.826 101 A HN 0.518 nan 8.150 nan 0.000 0.447 102 P HA -0.108 nan 4.420 nan 0.000 0.217 102 P C 1.471 178.899 177.300 0.214 0.000 1.151 102 P CA 0.909 64.088 63.100 0.132 0.000 0.828 102 P CB -0.263 31.560 31.700 0.206 0.000 0.788 103 F N 0.916 120.908 119.950 0.069 0.000 2.095 103 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 103 F C 2.518 178.367 175.800 0.082 0.000 1.104 103 F CA 1.043 59.096 58.000 0.087 0.000 1.232 103 F CB -0.539 38.538 39.000 0.128 0.000 0.987 103 F HN -0.212 nan 8.300 nan 0.000 0.475 104 I N -1.805 118.932 120.570 0.277 0.000 2.252 104 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 104 I C 2.437 178.615 176.117 0.101 0.000 1.102 104 I CA 1.358 62.781 61.300 0.205 0.000 1.385 104 I CB -1.142 37.044 38.000 0.310 0.000 1.064 104 I HN 0.008 nan 8.210 nan 0.000 0.414 105 A N 1.671 124.533 122.820 0.070 0.000 1.877 105 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 105 A C 2.620 180.195 177.584 -0.016 0.000 1.186 105 A CA 2.035 54.079 52.037 0.011 0.000 0.620 105 A CB -0.797 18.187 19.000 -0.027 0.000 0.822 105 A HN 0.522 nan 8.150 nan 0.000 0.443 106 R N -1.352 119.133 120.500 -0.025 0.000 2.115 106 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 106 R C 1.959 178.234 176.300 -0.041 0.000 1.111 106 R CA 1.267 57.340 56.100 -0.045 0.000 0.976 106 R CB -0.217 30.044 30.300 -0.064 0.000 0.870 106 R HN 0.395 nan 8.270 nan 0.000 0.445 107 M N 0.037 119.617 119.600 -0.033 0.000 2.117 107 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 107 M C 2.222 178.513 176.300 -0.016 0.000 1.065 107 M CA 1.223 56.506 55.300 -0.028 0.000 1.114 107 M CB -0.655 31.947 32.600 0.003 0.000 1.361 107 M HN 0.050 nan 8.290 nan 0.000 0.408 108 V N 0.292 120.199 119.914 -0.011 0.000 2.343 108 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 108 V C 2.398 178.476 176.094 -0.027 0.000 1.051 108 V CA 2.085 64.371 62.300 -0.023 0.000 1.036 108 V CB -0.804 30.999 31.823 -0.033 0.000 0.654 108 V HN 0.524 nan 8.190 nan 0.000 0.451 109 E N 0.346 120.533 120.200 -0.022 0.000 2.051 109 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 109 E C 2.072 178.670 176.600 -0.004 0.000 0.991 109 E CA 1.631 58.028 56.400 -0.006 0.000 0.799 109 E CB -0.094 29.614 29.700 0.013 0.000 0.748 109 E HN 0.596 nan 8.360 nan 0.000 0.449 110 N N 0.563 119.256 118.700 -0.011 0.000 2.120 110 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 110 N C 1.654 177.158 175.510 -0.011 0.000 1.024 110 N CA 1.328 54.372 53.050 -0.011 0.000 0.852 110 N CB -0.534 37.941 38.487 -0.020 0.000 1.003 110 N HN 0.269 nan 8.380 nan 0.000 0.424 111 A N 1.244 124.055 122.820 -0.015 0.000 1.877 111 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 111 A C 2.386 179.960 177.584 -0.016 0.000 1.186 111 A CA 1.007 53.035 52.037 -0.014 0.000 0.620 111 A CB -0.770 18.221 19.000 -0.016 0.000 0.822 111 A HN 0.220 nan 8.150 nan 0.000 0.443 112 L N -0.758 120.453 121.223 -0.021 0.000 2.056 112 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 112 L C 2.545 179.408 176.870 -0.012 0.000 1.078 112 L CA 0.909 55.736 54.840 -0.022 0.000 0.749 112 L CB -0.479 41.558 42.059 -0.037 0.000 0.901 112 L HN 0.371 nan 8.230 nan 0.000 0.433 113 L N -0.605 120.614 121.223 -0.007 0.000 2.093 113 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 113 L C 2.485 179.352 176.870 -0.005 0.000 1.085 113 L CA 1.182 56.020 54.840 -0.003 0.000 0.755 113 L CB -0.481 41.579 42.059 0.002 0.000 0.904 113 L HN 0.276 nan 8.230 nan 0.000 0.435 114 E N 0.187 120.383 120.200 -0.005 0.000 2.110 114 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 114 E C 1.123 177.721 176.600 -0.005 0.000 0.988 114 E CA 0.350 56.747 56.400 -0.005 0.000 0.804 114 E CB -0.038 29.659 29.700 -0.005 0.000 0.745 114 E HN 0.288 nan 8.360 nan 0.000 0.458 115 I N 2.270 122.837 120.570 -0.005 0.000 2.710 115 I HA 0.021 4.191 4.170 -0.000 0.000 0.286 115 I C -2.390 173.725 176.117 -0.003 0.000 1.181 115 I CA -1.556 59.742 61.300 -0.004 0.000 1.430 115 I CB 0.327 38.324 38.000 -0.005 0.000 1.367 115 I HN -0.198 nan 8.210 nan 0.000 0.577 116 P HA 0.011 nan 4.420 nan 0.000 0.254 116 P C -0.063 177.236 177.300 -0.001 0.000 1.186 116 P CA 0.336 63.435 63.100 -0.002 0.000 0.868 116 P CB -0.159 31.540 31.700 -0.002 0.000 0.856 117 T N 1.664 116.217 114.554 -0.002 0.000 2.276 117 T HA -0.233 4.117 4.350 -0.000 0.000 0.424 117 T C 1.877 176.577 174.700 0.001 0.000 0.977 117 T CA 0.485 62.584 62.100 -0.001 0.000 1.097 117 T CB -0.640 68.226 68.868 -0.004 0.000 1.001 117 T HN 0.564 nan 8.240 nan 0.000 0.545 118 G N -0.319 108.482 108.800 0.001 0.000 2.689 118 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 118 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 118 G C 1.282 176.182 174.900 -0.001 0.000 1.119 118 G CA 0.991 46.092 45.100 0.001 0.000 0.732 118 G HN 0.696 nan 8.290 nan 0.000 0.576 119 L N -0.518 120.704 121.223 -0.001 0.000 2.083 119 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 119 L C 2.748 179.617 176.870 -0.001 0.000 1.083 119 L CA 0.909 55.748 54.840 -0.002 0.000 0.752 119 L CB -0.275 41.782 42.059 -0.002 0.000 0.899 119 L HN 0.247 nan 8.230 nan 0.000 0.433 120 I N -0.605 119.965 120.570 0.000 0.000 2.546 120 I HA -0.169 4.001 4.170 -0.000 0.000 0.255 120 I C 2.004 178.123 176.117 0.002 0.000 1.163 120 I CA 0.575 61.876 61.300 0.001 0.000 1.457 120 I CB -0.148 37.853 38.000 0.002 0.000 1.092 120 I HN 0.201 nan 8.210 nan 0.000 0.434 121 E N 1.004 121.206 120.200 0.003 0.000 2.478 121 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 121 E C 2.058 178.657 176.600 -0.002 0.000 1.046 121 E CA 0.608 57.010 56.400 0.003 0.000 0.870 121 E CB -0.294 29.408 29.700 0.003 0.000 0.818 121 E HN 0.416 nan 8.360 nan 0.000 0.527 122 A N 1.109 123.928 122.820 -0.002 0.000 2.172 122 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 122 A C 2.307 179.889 177.584 -0.003 0.000 1.154 122 A CA 1.427 53.462 52.037 -0.003 0.000 0.701 122 A CB -0.534 18.464 19.000 -0.003 0.000 0.789 122 A HN 0.321 nan 8.150 nan 0.000 0.465 123 S N 0.211 115.909 115.700 -0.002 0.000 2.383 123 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 123 S C 2.036 176.635 174.600 -0.003 0.000 1.030 123 S CA 1.317 59.516 58.200 -0.002 0.000 1.002 123 S CB -0.509 62.691 63.200 -0.000 0.000 0.829 123 S HN 0.657 nan 8.310 nan 0.000 0.467 124 R N 1.464 121.962 120.500 -0.004 0.000 2.096 124 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 124 R C 2.488 178.784 176.300 -0.007 0.000 1.127 124 R CA 1.303 57.399 56.100 -0.006 0.000 0.968 124 R CB -0.852 29.443 30.300 -0.009 0.000 0.861 124 R HN 0.548 nan 8.270 nan 0.000 0.440 125 A N 0.834 123.651 122.820 -0.006 0.000 1.940 125 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 125 A C 2.186 179.767 177.584 -0.005 0.000 1.176 125 A CA 1.605 53.638 52.037 -0.006 0.000 0.631 125 A CB -0.433 18.564 19.000 -0.006 0.000 0.814 125 A HN 0.362 nan 8.150 nan 0.000 0.446 126 M N -1.864 117.733 119.600 -0.005 0.000 2.149 126 M HA -0.025 4.455 4.480 -0.000 0.000 0.261 126 M C 1.414 177.711 176.300 -0.004 0.000 1.064 126 M CA 1.599 56.896 55.300 -0.004 0.000 1.102 126 M CB -0.149 32.449 32.600 -0.003 0.000 1.369 126 M HN 0.687 nan 8.290 nan 0.000 0.408 127 G N -1.370 107.427 108.800 -0.005 0.000 2.223 127 G HA2 0.080 4.040 3.960 -0.000 0.000 0.200 127 G HA3 0.080 4.040 3.960 -0.000 0.000 0.200 127 G C 0.566 175.463 174.900 -0.005 0.000 1.061 127 G CA 0.034 45.131 45.100 -0.005 0.000 0.790 127 G HN 0.435 nan 8.290 nan 0.000 0.498 128 A N 0.209 123.027 122.820 -0.005 0.000 1.940 128 A HA 0.414 4.734 4.320 -0.000 0.000 0.219 128 A C 1.951 179.533 177.584 -0.004 0.000 1.176 128 A CA 2.662 54.697 52.037 -0.003 0.000 0.631 128 A CB -0.729 18.269 19.000 -0.002 0.000 0.814 128 A HN 2.635 nan 8.150 nan 0.000 0.446 129 T N -3.559 110.992 114.554 -0.006 0.000 0.593 129 T HA -0.109 4.241 4.350 -0.000 0.000 0.768 129 T C -0.953 173.745 174.700 -0.003 0.000 0.991 129 T CA 0.420 62.517 62.100 -0.006 0.000 4.047 129 T CB -1.179 67.685 68.868 -0.005 0.000 2.286 129 T HN 0.349 nan 8.240 nan 0.000 0.395 130 P HA -0.298 nan 4.420 nan 0.000 0.208 130 P C 1.884 179.191 177.300 0.012 0.000 1.180 130 P CA 2.018 65.120 63.100 0.003 0.000 0.935 130 P CB -0.116 31.579 31.700 -0.008 0.000 0.785 131 M N -1.334 118.271 119.600 0.009 0.000 7.142 131 M HA -0.288 4.192 4.480 -0.000 0.000 0.062 131 M C 2.164 178.470 176.300 0.010 0.000 0.508 131 M CA 1.749 57.055 55.300 0.010 0.000 1.278 131 M CB -1.263 31.339 32.600 0.004 0.000 0.421 131 M HN 0.056 nan 8.290 nan 0.000 0.157 132 Q N -0.138 119.664 119.800 0.003 0.000 2.124 132 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 132 Q C 1.874 177.873 176.000 -0.002 0.000 0.977 132 Q CA 1.799 57.600 55.803 -0.003 0.000 0.850 132 Q CB -0.478 28.256 28.738 -0.005 0.000 0.901 132 Q HN 0.636 nan 8.270 nan 0.000 0.429 133 I N 0.055 120.625 120.570 0.000 0.000 2.069 133 I HA -0.305 3.865 4.170 -0.000 0.000 0.237 133 I C 2.364 178.482 176.117 0.001 0.000 1.053 133 I CA 1.333 62.633 61.300 -0.000 0.000 1.311 133 I CB -0.558 37.442 38.000 -0.001 0.000 1.030 133 I HN -0.010 nan 8.210 nan 0.000 0.398 134 V N 0.621 120.538 119.914 0.005 0.000 2.379 134 V HA -0.180 3.939 4.120 -0.000 0.000 0.245 134 V C 2.615 178.716 176.094 0.011 0.000 1.044 134 V CA 1.547 63.852 62.300 0.009 0.000 1.036 134 V CB -0.738 31.094 31.823 0.014 0.000 0.664 134 V HN 0.342 nan 8.190 nan 0.000 0.453 135 R N 0.442 120.951 120.500 0.015 0.000 2.075 135 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 135 R C 2.251 178.545 176.300 -0.010 0.000 1.126 135 R CA 1.425 57.532 56.100 0.011 0.000 0.963 135 R CB -0.665 29.644 30.300 0.014 0.000 0.858 135 R HN 0.481 nan 8.270 nan 0.000 0.435 136 K N 1.105 121.498 120.400 -0.011 0.000 2.057 136 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 136 K C 1.838 178.429 176.600 -0.016 0.000 1.049 136 K CA 1.472 57.748 56.287 -0.019 0.000 0.931 136 K CB 0.101 32.592 32.500 -0.015 0.000 0.714 136 K HN 0.155 nan 8.250 nan 0.000 0.440 137 V N -0.925 118.984 119.914 -0.009 0.000 3.461 137 V HA 0.014 4.134 4.120 -0.000 0.000 0.267 137 V C 1.657 177.746 176.094 -0.007 0.000 1.186 137 V CA 0.670 62.965 62.300 -0.007 0.000 1.154 137 V CB -0.370 31.450 31.823 -0.004 0.000 0.802 137 V HN 0.174 nan 8.190 nan 0.000 0.474 138 L N -0.409 120.810 121.223 -0.008 0.000 2.056 138 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 138 L C 2.648 179.508 176.870 -0.017 0.000 1.078 138 L CA 1.580 56.414 54.840 -0.009 0.000 0.749 138 L CB -0.485 41.569 42.059 -0.008 0.000 0.901 138 L HN 0.304 nan 8.230 nan 0.000 0.433 139 L N -0.371 120.838 121.223 -0.024 0.000 1.990 139 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 139 L C -0.059 176.798 176.870 -0.021 0.000 1.072 139 L CA 1.690 56.511 54.840 -0.031 0.000 0.755 139 L CB -1.956 40.079 42.059 -0.040 0.000 0.889 139 L HN 0.186 nan 8.230 nan 0.000 0.432 140 P HA -0.224 nan 4.420 nan 0.000 0.216 140 P C 1.411 178.705 177.300 -0.009 0.000 1.167 140 P CA 1.506 64.599 63.100 -0.010 0.000 0.914 140 P CB -0.024 31.671 31.700 -0.008 0.000 0.793 141 E N -0.942 119.253 120.200 -0.008 0.000 2.077 141 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 141 E C 2.096 178.691 176.600 -0.009 0.000 0.989 141 E CA 1.462 57.858 56.400 -0.007 0.000 0.800 141 E CB -1.000 28.696 29.700 -0.006 0.000 0.746 141 E HN 0.166 nan 8.360 nan 0.000 0.452 142 A N 1.545 124.357 122.820 -0.013 0.000 1.908 142 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 142 A C 2.408 179.983 177.584 -0.015 0.000 1.181 142 A CA 1.297 53.323 52.037 -0.017 0.000 0.627 142 A CB -0.816 18.168 19.000 -0.027 0.000 0.818 142 A HN 0.218 nan 8.150 nan 0.000 0.445 143 L N -0.103 121.112 121.223 -0.014 0.000 2.043 143 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 143 L C -0.326 176.544 176.870 -0.000 0.000 1.075 143 L CA 1.559 56.394 54.840 -0.008 0.000 0.752 143 L CB -2.038 40.017 42.059 -0.006 0.000 0.891 143 L HN 0.291 nan 8.230 nan 0.000 0.432 144 P HA -0.146 nan 4.420 nan 0.000 0.218 144 P C 1.681 178.986 177.300 0.008 0.000 1.149 144 P CA 1.984 65.088 63.100 0.007 0.000 0.817 144 P CB -0.147 31.556 31.700 0.006 0.000 0.785 145 G N 0.484 109.286 108.800 0.003 0.000 2.402 145 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 145 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 145 G C 1.692 176.595 174.900 0.005 0.000 1.162 145 G CA 0.355 45.456 45.100 0.003 0.000 0.777 145 G HN 0.220 nan 8.290 nan 0.000 0.539 146 L N 0.195 121.418 121.223 0.001 0.000 2.109 146 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 146 L C 2.959 179.836 176.870 0.013 0.000 1.086 146 L CA 0.339 55.180 54.840 0.002 0.000 0.760 146 L CB -0.450 41.603 42.059 -0.010 0.000 0.910 146 L HN 0.075 nan 8.230 nan 0.000 0.437 147 V N 0.319 120.241 119.914 0.014 0.000 2.343 147 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 147 V C 2.273 178.386 176.094 0.032 0.000 1.051 147 V CA 2.010 64.324 62.300 0.022 0.000 1.036 147 V CB -0.648 31.188 31.823 0.022 0.000 0.654 147 V HN 0.492 nan 8.190 nan 0.000 0.451 148 N N 0.503 119.222 118.700 0.031 0.000 2.188 148 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 148 N C 1.762 177.298 175.510 0.043 0.000 1.018 148 N CA 1.631 54.705 53.050 0.040 0.000 0.858 148 N CB -0.287 38.221 38.487 0.036 0.000 0.989 148 N HN 0.409 nan 8.380 nan 0.000 0.426 149 A N 0.426 123.267 122.820 0.035 0.000 1.865 149 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 149 A C 2.356 179.981 177.584 0.068 0.000 1.191 149 A CA 2.123 54.185 52.037 0.042 0.000 0.623 149 A CB -1.292 17.724 19.000 0.028 0.000 0.826 149 A HN 0.409 nan 8.150 nan 0.000 0.444 150 A N -1.574 121.280 122.820 0.058 0.000 1.930 150 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 150 A C 2.377 180.002 177.584 0.068 0.000 1.175 150 A CA 2.395 54.470 52.037 0.063 0.000 0.627 150 A CB -1.296 17.722 19.000 0.029 0.000 0.815 150 A HN 0.519 nan 8.150 nan 0.000 0.443 151 T N 0.525 115.114 114.554 0.058 0.000 2.746 151 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 151 T C 1.815 176.566 174.700 0.085 0.000 1.039 151 T CA 1.750 63.887 62.100 0.062 0.000 1.142 151 T CB -0.728 68.177 68.868 0.061 0.000 0.866 151 T HN 0.619 nan 8.240 nan 0.000 0.444 152 I N 0.711 121.339 120.570 0.097 0.000 2.315 152 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 152 I C 2.630 178.854 176.117 0.178 0.000 1.117 152 I CA 1.865 63.238 61.300 0.122 0.000 1.404 152 I CB -1.461 36.609 38.000 0.117 0.000 1.071 152 I HN 0.279 nan 8.210 nan 0.000 0.419 153 T N 0.523 115.201 114.554 0.206 0.000 2.803 153 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 153 T C 1.913 176.744 174.700 0.217 0.000 1.052 153 T CA 1.478 63.748 62.100 0.283 0.000 1.136 153 T CB -0.931 68.123 68.868 0.311 0.000 0.864 153 T HN 0.469 nan 8.240 nan 0.000 0.467 154 L N 1.154 122.468 121.223 0.151 0.000 2.046 154 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 154 L C 2.797 179.729 176.870 0.103 0.000 1.077 154 L CA 1.727 56.633 54.840 0.109 0.000 0.747 154 L CB -0.737 41.358 42.059 0.060 0.000 0.896 154 L HN 0.441 nan 8.230 nan 0.000 0.432 155 I N -2.393 118.238 120.570 0.103 0.000 2.315 155 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 155 I C 2.629 178.815 176.117 0.116 0.000 1.117 155 I CA 1.682 63.030 61.300 0.080 0.000 1.404 155 I CB -0.880 37.151 38.000 0.052 0.000 1.071 155 I HN 0.254 nan 8.210 nan 0.000 0.419 156 T N 0.249 114.904 114.554 0.167 0.000 2.857 156 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 156 T C 1.967 176.790 174.700 0.206 0.000 1.048 156 T CA 1.163 63.388 62.100 0.209 0.000 1.139 156 T CB -0.836 68.180 68.868 0.246 0.000 0.874 156 T HN 0.438 nan 8.240 nan 0.000 0.455 157 L N 0.783 122.099 121.223 0.156 0.000 2.046 157 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 157 L C 2.968 179.897 176.870 0.100 0.000 1.077 157 L CA 0.936 55.835 54.840 0.098 0.000 0.747 157 L CB -0.740 41.381 42.059 0.104 0.000 0.896 157 L HN 0.188 nan 8.230 nan 0.000 0.432 158 V N 0.323 120.296 119.914 0.097 0.000 2.343 158 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 158 V C 2.651 178.812 176.094 0.111 0.000 1.051 158 V CA 2.014 64.361 62.300 0.079 0.000 1.036 158 V CB -1.270 30.587 31.823 0.057 0.000 0.654 158 V HN 0.578 nan 8.190 nan 0.000 0.451 159 G N -1.654 107.232 108.800 0.143 0.000 2.442 159 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 159 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 159 G C 1.534 176.593 174.900 0.265 0.000 1.141 159 G CA 0.986 46.185 45.100 0.166 0.000 0.763 159 G HN 0.514 nan 8.290 nan 0.000 0.554 160 Y N 2.687 123.073 120.300 0.143 0.000 2.181 160 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 160 Y C 3.164 179.024 175.900 -0.066 0.000 1.146 160 Y CA 1.359 59.398 58.100 -0.101 0.000 1.164 160 Y CB -0.433 37.649 38.460 -0.630 0.000 0.982 160 Y HN 0.333 nan 8.280 nan 0.000 0.515 161 S N -0.244 115.576 115.700 0.199 0.000 2.399 161 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 161 S C 2.278 176.939 174.600 0.102 0.000 1.022 161 S CA 0.913 59.181 58.200 0.113 0.000 0.983 161 S CB -1.003 62.224 63.200 0.044 0.000 0.803 161 S HN 0.436 nan 8.310 nan 0.000 0.480 162 A N 2.385 125.268 122.820 0.104 0.000 1.940 162 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 162 A C 2.373 180.005 177.584 0.080 0.000 1.176 162 A CA 1.746 53.831 52.037 0.081 0.000 0.631 162 A CB -0.704 18.337 19.000 0.068 0.000 0.814 162 A HN 0.528 nan 8.150 nan 0.000 0.446 163 M N -0.117 119.544 119.600 0.101 0.000 2.213 163 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 163 M C 1.763 178.107 176.300 0.073 0.000 1.062 163 M CA 0.930 56.277 55.300 0.078 0.000 1.105 163 M CB -1.736 30.931 32.600 0.112 0.000 1.385 163 M HN 0.440 nan 8.290 nan 0.000 0.417 164 G N -0.519 108.340 108.800 0.099 0.000 2.311 164 G HA2 0.220 4.180 3.960 -0.000 0.000 0.274 164 G HA3 0.220 4.180 3.960 -0.000 0.000 0.274 164 G C 0.906 175.800 174.900 -0.010 0.000 1.511 164 G CA 0.596 45.728 45.100 0.054 0.000 1.041 164 G HN 0.609 nan 8.290 nan 0.000 0.527 165 G N -2.389 106.374 108.800 -0.062 0.000 2.162 165 G HA2 0.197 4.157 3.960 -0.000 0.000 0.260 165 G HA3 0.197 4.157 3.960 -0.000 0.000 0.260 165 G C 0.427 175.052 174.900 -0.458 0.000 0.976 165 G CA 1.258 46.270 45.100 -0.147 0.000 0.655 165 G HN 1.797 nan 8.290 nan 0.000 0.533 166 A N -1.368 121.280 122.820 -0.287 0.000 2.373 166 A HA 0.882 5.202 4.320 -0.000 0.000 0.291 166 A C 1.473 178.934 177.584 -0.205 0.000 1.171 166 A CA 0.553 52.417 52.037 -0.289 0.000 0.922 166 A CB 0.856 19.781 19.000 -0.124 0.000 1.400 166 A HN 0.951 nan 8.150 nan 0.000 0.474 167 V N 0.305 120.137 119.914 -0.138 0.000 2.332 167 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 167 V C 2.154 178.210 176.094 -0.062 0.000 1.055 167 V CA 2.777 65.025 62.300 -0.088 0.000 1.038 167 V CB -0.548 31.245 31.823 -0.049 0.000 0.651 167 V HN 1.050 nan 8.190 nan 0.000 0.450 168 G N -1.465 107.309 108.800 -0.043 0.000 3.210 168 G HA2 0.458 4.418 3.960 -0.000 0.000 0.220 168 G HA3 0.458 4.418 3.960 -0.000 0.000 0.220 168 G C 0.216 175.092 174.900 -0.039 0.000 1.200 168 G CA 0.668 45.750 45.100 -0.030 0.000 0.834 168 G HN 0.667 nan 8.290 nan 0.000 0.524 169 A N -1.206 121.579 122.820 -0.057 0.000 2.389 169 A HA 1.008 5.328 4.320 -0.000 0.000 0.293 169 A C 0.269 177.813 177.584 -0.065 0.000 1.186 169 A CA -0.097 51.905 52.037 -0.059 0.000 0.828 169 A CB 1.455 20.423 19.000 -0.053 0.000 1.369 169 A HN 0.828 nan 8.150 nan 0.000 0.446 170 G N -2.628 106.138 108.800 -0.056 0.000 2.782 170 G HA2 0.724 4.684 3.960 -0.000 0.000 0.304 170 G HA3 0.724 4.684 3.960 -0.000 0.000 0.304 170 G C 0.335 175.215 174.900 -0.033 0.000 1.315 170 G CA 0.242 45.314 45.100 -0.047 0.000 0.791 170 G HN 2.406 nan 8.290 nan 0.000 0.519 171 G N -1.171 107.618 108.800 -0.018 0.000 2.598 171 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.244 171 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.244 171 G C 1.163 176.070 174.900 0.012 0.000 1.302 171 G CA 0.529 45.628 45.100 -0.001 0.000 0.903 171 G HN 1.610 nan 8.290 nan 0.000 0.575 172 L N 0.790 122.028 121.223 0.026 0.000 2.083 172 L HA 0.123 4.463 4.340 -0.000 0.000 0.209 172 L C 2.942 179.835 176.870 0.038 0.000 1.083 172 L CA 2.916 57.780 54.840 0.039 0.000 0.752 172 L CB -0.837 41.252 42.059 0.051 0.000 0.899 172 L HN 0.983 nan 8.230 nan 0.000 0.433 173 G N -1.160 107.662 108.800 0.037 0.000 2.440 173 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 173 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 173 G C 1.405 176.349 174.900 0.074 0.000 1.154 173 G CA 0.739 45.873 45.100 0.057 0.000 0.767 173 G HN 0.502 nan 8.290 nan 0.000 0.552 174 Q N -0.551 119.263 119.800 0.023 0.000 2.079 174 Q HA -0.060 4.279 4.340 -0.000 0.000 0.200 174 Q C 2.568 178.575 176.000 0.012 0.000 0.974 174 Q CA 0.824 56.636 55.803 0.016 0.000 0.840 174 Q CB -0.159 28.546 28.738 -0.055 0.000 0.898 174 Q HN 0.419 nan 8.270 nan 0.000 0.430 175 I N 0.393 120.934 120.570 -0.050 0.000 2.208 175 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 175 I C 2.291 178.331 176.117 -0.128 0.000 1.097 175 I CA 1.699 62.903 61.300 -0.161 0.000 1.363 175 I CB -1.271 36.694 38.000 -0.059 0.000 1.051 175 I HN 0.205 nan 8.210 nan 0.000 0.413 176 G N -1.260 107.545 108.800 0.008 0.000 2.402 176 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 176 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 176 G C 1.837 176.783 174.900 0.076 0.000 1.162 176 G CA 0.672 45.804 45.100 0.055 0.000 0.777 176 G HN 0.397 nan 8.290 nan 0.000 0.539 177 Y N 0.887 121.176 120.300 -0.019 0.000 2.097 177 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 177 Y C 2.959 178.897 175.900 0.062 0.000 1.152 177 Y CA 2.525 60.639 58.100 0.022 0.000 1.136 177 Y CB -0.234 38.231 38.460 0.008 0.000 0.975 177 Y HN 0.317 nan 8.280 nan 0.000 0.498 178 Q N -1.221 118.668 119.800 0.147 0.000 2.016 178 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 178 Q C 1.995 177.987 176.000 -0.014 0.000 0.978 178 Q CA 1.928 57.746 55.803 0.025 0.000 0.833 178 Q CB -0.438 28.214 28.738 -0.144 0.000 0.895 178 Q HN 0.556 nan 8.270 nan 0.000 0.427 179 Y N -0.336 119.986 120.300 0.036 0.000 2.200 179 Y HA 0.019 4.569 4.550 -0.000 0.000 0.290 179 Y C 2.352 178.233 175.900 -0.032 0.000 1.137 179 Y CA 1.000 59.081 58.100 -0.032 0.000 1.163 179 Y CB -1.141 37.317 38.460 -0.004 0.000 0.988 179 Y HN 0.281 nan 8.280 nan 0.000 0.518 180 G N -1.060 107.832 108.800 0.153 0.000 2.414 180 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.215 180 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.215 180 G C 1.671 176.726 174.900 0.259 0.000 1.188 180 G CA 0.805 46.015 45.100 0.183 0.000 0.783 180 G HN 0.338 nan 8.290 nan 0.000 0.537 181 Y N 2.099 122.329 120.300 -0.116 0.000 2.145 181 Y HA 0.036 4.586 4.550 -0.000 0.000 0.286 181 Y C 1.211 177.181 175.900 0.117 0.000 1.145 181 Y CA 0.201 58.199 58.100 -0.169 0.000 1.148 181 Y CB -0.237 37.802 38.460 -0.701 0.000 0.981 181 Y HN 0.245 nan 8.280 nan 0.000 0.507 182 I N -2.930 117.672 120.570 0.053 0.000 2.498 182 I HA 0.627 4.797 4.170 -0.000 0.000 0.290 182 I C 0.420 176.311 176.117 -0.376 0.000 1.032 182 I CA -0.641 60.566 61.300 -0.156 0.000 1.073 182 I CB 1.767 39.670 38.000 -0.161 0.000 1.251 182 I HN 0.201 nan 8.210 nan 0.000 0.426 183 G N 4.073 112.291 108.800 -0.971 0.000 2.520 183 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.264 183 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.264 183 G C -0.747 173.764 174.900 -0.647 0.000 1.140 183 G CA -0.606 44.090 45.100 -0.675 0.000 1.012 183 G HN 0.728 nan 8.290 nan 0.000 0.511 184 Y N 0.358 120.687 120.300 0.049 0.000 2.496 184 Y HA 0.457 5.007 4.550 -0.000 0.000 0.334 184 Y C 0.723 176.644 175.900 0.035 0.000 1.080 184 Y CA -1.459 56.673 58.100 0.054 0.000 1.355 184 Y CB 0.544 39.027 38.460 0.038 0.000 1.193 184 Y HN 0.225 nan 8.280 nan 0.000 0.523 185 N N 1.929 120.686 118.700 0.094 0.000 2.443 185 N HA 0.345 5.085 4.740 -0.000 0.000 0.269 185 N C 0.402 175.964 175.510 0.087 0.000 0.985 185 N CA -0.283 52.803 53.050 0.059 0.000 0.921 185 N CB 2.051 40.550 38.487 0.021 0.000 1.195 185 N HN 0.806 nan 8.380 nan 0.000 0.492 186 A N 1.624 124.489 122.820 0.076 0.000 2.125 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 186 A C 1.816 179.435 177.584 0.059 0.000 1.156 186 A CA 2.150 54.228 52.037 0.068 0.000 0.671 186 A CB -0.646 18.386 19.000 0.054 0.000 0.794 186 A HN 0.778 nan 8.150 nan 0.000 0.459 187 T N -0.807 113.779 114.554 0.054 0.000 3.065 187 T HA 0.169 4.519 4.350 -0.000 0.000 0.234 187 T C 2.057 176.797 174.700 0.066 0.000 1.017 187 T CA 2.303 64.434 62.100 0.051 0.000 1.292 187 T CB -1.106 67.785 68.868 0.039 0.000 1.005 187 T HN 0.780 nan 8.240 nan 0.000 0.423 188 V N -0.086 119.872 119.914 0.074 0.000 2.392 188 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 188 V C 2.594 178.762 176.094 0.123 0.000 1.059 188 V CA 2.674 65.038 62.300 0.107 0.000 1.051 188 V CB -0.949 30.954 31.823 0.134 0.000 0.658 188 V HN 0.536 nan 8.190 nan 0.000 0.455 189 M N 2.217 121.891 119.600 0.123 0.000 2.108 189 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 189 M C 1.790 178.145 176.300 0.092 0.000 1.066 189 M CA 2.544 57.918 55.300 0.122 0.000 1.107 189 M CB -1.205 31.474 32.600 0.131 0.000 1.356 189 M HN 0.530 nan 8.290 nan 0.000 0.406 190 N N -0.637 118.111 118.700 0.080 0.000 2.120 190 N HA -0.158 4.581 4.740 -0.000 0.000 0.188 190 N C 1.610 177.158 175.510 0.064 0.000 1.024 190 N CA 2.268 55.357 53.050 0.065 0.000 0.852 190 N CB -0.514 38.007 38.487 0.057 0.000 1.003 190 N HN 0.683 nan 8.380 nan 0.000 0.424 191 T N -1.685 112.911 114.554 0.071 0.000 2.759 191 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 191 T C 1.960 176.702 174.700 0.070 0.000 1.042 191 T CA 1.207 63.348 62.100 0.069 0.000 1.140 191 T CB -0.851 68.063 68.868 0.078 0.000 0.864 191 T HN -0.060 nan 8.240 nan 0.000 0.455 192 V N 1.852 121.812 119.914 0.078 0.000 2.295 192 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 192 V C 2.831 178.959 176.094 0.056 0.000 1.049 192 V CA 1.723 64.066 62.300 0.072 0.000 1.024 192 V CB -0.847 31.023 31.823 0.079 0.000 0.648 192 V HN 0.452 nan 8.190 nan 0.000 0.447 193 L N -0.465 120.789 121.223 0.052 0.000 2.017 193 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 193 L C 2.473 179.363 176.870 0.034 0.000 1.073 193 L CA 1.327 56.190 54.840 0.038 0.000 0.745 193 L CB -0.663 41.419 42.059 0.038 0.000 0.894 193 L HN 0.194 nan 8.230 nan 0.000 0.432 194 V N -0.330 119.611 119.914 0.044 0.000 2.358 194 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 194 V C 2.333 178.458 176.094 0.051 0.000 1.047 194 V CA 1.419 63.748 62.300 0.049 0.000 1.035 194 V CB -0.340 31.514 31.823 0.053 0.000 0.658 194 V HN 0.305 nan 8.190 nan 0.000 0.452 195 L N -0.250 121.004 121.223 0.053 0.000 1.989 195 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 195 L C 2.196 179.093 176.870 0.046 0.000 1.071 195 L CA 2.014 56.888 54.840 0.056 0.000 0.749 195 L CB -0.479 41.618 42.059 0.062 0.000 0.890 195 L HN 0.192 nan 8.230 nan 0.000 0.431 196 L N -1.906 119.337 121.223 0.034 0.000 2.056 196 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 196 L C 2.421 179.279 176.870 -0.020 0.000 1.078 196 L CA 0.770 55.618 54.840 0.015 0.000 0.749 196 L CB -0.563 41.504 42.059 0.013 0.000 0.901 196 L HN 0.106 nan 8.230 nan 0.000 0.433 197 V N 1.038 120.935 119.914 -0.028 0.000 2.343 197 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 197 V C 2.294 178.348 176.094 -0.067 0.000 1.051 197 V CA 2.282 64.526 62.300 -0.093 0.000 1.036 197 V CB -0.390 31.404 31.823 -0.048 0.000 0.654 197 V HN 0.522 nan 8.190 nan 0.000 0.451 198 I N -2.237 118.367 120.570 0.056 0.000 2.617 198 I HA -0.076 4.094 4.170 -0.000 0.000 0.256 198 I C 2.314 178.491 176.117 0.100 0.000 1.167 198 I CA 1.211 62.596 61.300 0.142 0.000 1.469 198 I CB -0.422 37.661 38.000 0.139 0.000 1.098 198 I HN 0.270 nan 8.210 nan 0.000 0.436 199 L N 1.250 122.506 121.223 0.054 0.000 2.083 199 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 199 L C 2.399 179.286 176.870 0.027 0.000 1.083 199 L CA 1.705 56.576 54.840 0.051 0.000 0.752 199 L CB -0.474 41.611 42.059 0.043 0.000 0.899 199 L HN 0.120 nan 8.230 nan 0.000 0.433 200 V N -1.036 118.856 119.914 -0.037 0.000 2.295 200 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 200 V C 2.320 178.367 176.094 -0.078 0.000 1.049 200 V CA 1.954 64.195 62.300 -0.099 0.000 1.024 200 V CB -0.851 30.821 31.823 -0.251 0.000 0.648 200 V HN 0.424 nan 8.190 nan 0.000 0.447 201 Y N -0.051 120.213 120.300 -0.060 0.000 2.224 201 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 201 Y C 2.290 178.119 175.900 -0.118 0.000 1.146 201 Y CA 1.076 59.084 58.100 -0.153 0.000 1.182 201 Y CB -0.725 37.627 38.460 -0.180 0.000 0.983 201 Y HN 0.151 nan 8.280 nan 0.000 0.524 202 L N -0.795 120.524 121.223 0.160 0.000 2.083 202 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 202 L C 2.227 179.181 176.870 0.141 0.000 1.083 202 L CA 1.301 56.241 54.840 0.167 0.000 0.752 202 L CB -0.670 41.471 42.059 0.136 0.000 0.899 202 L HN 0.216 nan 8.230 nan 0.000 0.433 203 I N -0.479 120.146 120.570 0.091 0.000 2.179 203 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 203 I C 2.747 178.921 176.117 0.095 0.000 1.088 203 I CA 1.446 62.792 61.300 0.076 0.000 1.357 203 I CB -0.347 37.682 38.000 0.049 0.000 1.051 203 I HN 0.384 nan 8.210 nan 0.000 0.409 204 Q N 0.710 120.559 119.800 0.081 0.000 2.084 204 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 204 Q C 2.197 178.323 176.000 0.211 0.000 0.978 204 Q CA 1.869 57.724 55.803 0.087 0.000 0.844 204 Q CB -0.038 28.712 28.738 0.020 0.000 0.898 204 Q HN 0.359 nan 8.270 nan 0.000 0.426 205 F N 0.180 120.179 119.950 0.082 0.000 2.293 205 F HA 0.026 4.553 4.527 0.000 0.000 0.300 205 F C 2.307 178.130 175.800 0.039 0.000 1.086 205 F CA 0.638 58.670 58.000 0.052 0.000 1.375 205 F CB -1.041 37.985 39.000 0.043 0.000 1.045 205 F HN 0.182 nan 8.300 nan 0.000 0.516 206 A N 0.455 123.417 122.820 0.238 0.000 1.933 206 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 206 A C 2.443 180.086 177.584 0.098 0.000 1.175 206 A CA 1.590 53.705 52.037 0.130 0.000 0.628 206 A CB -1.439 17.616 19.000 0.093 0.000 0.814 206 A HN 0.369 nan 8.150 nan 0.000 0.444 207 G N -0.545 108.321 108.800 0.111 0.000 2.345 207 G HA2 0.190 4.150 3.960 -0.000 0.000 0.161 207 G HA3 0.190 4.150 3.960 -0.000 0.000 0.161 207 G C 0.124 175.065 174.900 0.068 0.000 1.656 207 G CA 0.708 45.857 45.100 0.082 0.000 0.940 207 G HN 0.563 nan 8.290 nan 0.000 0.374 208 D N 0.000 120.444 120.400 0.073 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 54.029 54.000 0.048 0.000 0.868 208 D CB 0.000 40.818 40.800 0.031 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683