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 1qd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQAGGSLRL ScAASGRAAS GHGHYGMGWF RQVPGKEREF DATA SEQUENCE VAAIRWSGKE TWYKDSVKGR FTISRDNAKT TVYLQMNSLK GEDTAVYYcA DATA SEQUENCE ARPVRVADIS LPVGFDYWGQ GTQVTVSS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.690 176.000 -0.516 0.000 1.003 1 Q CA 0.000 55.616 55.803 -0.311 0.000 1.022 1 Q CB 0.000 28.683 28.738 -0.091 0.000 1.108 2 V N 2.627 121.882 119.914 -1.097 0.000 2.405 2 V HA 0.295 4.417 4.120 0.003 0.000 0.264 2 V C 0.170 175.995 176.094 -0.448 0.000 1.048 2 V CA -0.161 61.674 62.300 -0.774 0.000 0.966 2 V CB 0.738 31.966 31.823 -0.991 0.000 1.015 2 V HN 0.809 nan 8.190 nan 0.000 0.477 3 Q N 5.424 125.083 119.800 -0.236 0.000 2.337 3 Q HA 0.508 4.850 4.340 0.003 0.000 0.255 3 Q C -0.887 175.063 176.000 -0.082 0.000 0.997 3 Q CA -0.040 55.697 55.803 -0.110 0.000 0.925 3 Q CB 1.145 29.843 28.738 -0.067 0.000 1.212 3 Q HN 0.641 nan 8.270 nan 0.000 0.436 4 L N 2.936 124.132 121.223 -0.044 0.000 2.296 4 L HA 0.432 4.774 4.340 0.003 0.000 0.286 4 L C -0.374 176.502 176.870 0.010 0.000 1.023 4 L CA -0.484 54.338 54.840 -0.031 0.000 0.812 4 L CB 1.475 43.511 42.059 -0.038 0.000 1.223 4 L HN 0.563 nan 8.230 nan 0.000 0.421 5 Q N 3.794 123.600 119.800 0.010 0.000 2.290 5 Q HA 0.314 4.656 4.340 0.003 0.000 0.269 5 Q C -1.176 174.854 176.000 0.050 0.000 1.016 5 Q CA -0.585 55.239 55.803 0.035 0.000 0.754 5 Q CB 1.982 30.737 28.738 0.028 0.000 1.247 5 Q HN 0.678 nan 8.270 nan 0.000 0.451 6 E N 1.667 121.917 120.200 0.082 0.000 2.232 6 E HA 0.800 5.152 4.350 0.003 0.000 0.264 6 E C -0.901 175.767 176.600 0.113 0.000 0.973 6 E CA -0.867 55.615 56.400 0.136 0.000 0.849 6 E CB 1.953 31.790 29.700 0.229 0.000 1.198 6 E HN 0.557 nan 8.360 nan 0.000 0.407 7 S N -1.393 114.382 115.700 0.126 0.000 2.627 7 S HA 0.609 5.081 4.470 0.003 0.000 0.268 7 S C 0.418 175.054 174.600 0.059 0.000 1.130 7 S CA -0.373 57.874 58.200 0.077 0.000 0.819 7 S CB 1.019 64.255 63.200 0.060 0.000 1.100 7 S HN 1.315 nan 8.310 nan 0.000 0.465 8 G N -0.608 108.205 108.800 0.022 0.000 2.184 8 G HA2 0.150 4.112 3.960 0.003 0.000 0.206 8 G HA3 0.150 4.112 3.960 0.003 0.000 0.206 8 G C 0.560 175.427 174.900 -0.056 0.000 0.995 8 G CA 0.094 45.187 45.100 -0.011 0.000 0.651 8 G HN 1.659 nan 8.290 nan 0.000 0.511 9 G N -0.383 108.387 108.800 -0.050 0.000 2.400 9 G HA2 0.844 4.806 3.960 0.003 0.000 0.301 9 G HA3 0.844 4.806 3.960 0.003 0.000 0.301 9 G C 0.460 175.334 174.900 -0.043 0.000 1.154 9 G CA 0.673 45.727 45.100 -0.077 0.000 0.852 9 G HN 1.566 nan 8.290 nan 0.000 0.511 10 G N -0.147 108.624 108.800 -0.047 0.000 2.441 10 G HA2 0.488 4.449 3.960 0.003 0.000 0.225 10 G HA3 0.488 4.449 3.960 0.003 0.000 0.225 10 G C -1.084 173.803 174.900 -0.022 0.000 1.200 10 G CA -0.376 44.710 45.100 -0.024 0.000 0.947 10 G HN 1.237 nan 8.290 nan 0.000 0.484 11 L N -0.337 120.878 121.223 -0.015 0.000 2.410 11 L HA 0.824 5.165 4.340 0.003 0.000 0.273 11 L C 0.471 177.330 176.870 -0.018 0.000 1.152 11 L CA -0.504 54.329 54.840 -0.010 0.000 0.855 11 L CB 0.640 42.696 42.059 -0.006 0.000 1.129 11 L HN 0.780 nan 8.230 nan 0.000 0.463 12 V N 1.610 121.516 119.914 -0.014 0.000 3.258 12 V HA 0.479 4.601 4.120 0.003 0.000 0.298 12 V C -1.313 174.777 176.094 -0.007 0.000 1.489 12 V CA -0.555 61.735 62.300 -0.016 0.000 1.062 12 V CB 2.587 34.393 31.823 -0.028 0.000 1.116 12 V HN 0.922 nan 8.190 nan 0.000 0.464 13 Q N 0.771 120.567 119.800 -0.007 0.000 2.387 13 Q HA 0.711 5.053 4.340 0.003 0.000 0.273 13 Q C -0.533 175.467 176.000 -0.000 0.000 1.089 13 Q CA -0.401 55.401 55.803 -0.002 0.000 0.824 13 Q CB 2.109 30.843 28.738 -0.006 0.000 1.367 13 Q HN 1.059 nan 8.270 nan 0.000 0.443 14 A N 0.635 123.457 122.820 0.004 0.000 2.476 14 A HA 0.450 4.772 4.320 0.003 0.000 0.275 14 A C 0.971 178.553 177.584 -0.002 0.000 1.133 14 A CA 1.147 53.187 52.037 0.005 0.000 0.797 14 A CB -0.846 18.157 19.000 0.005 0.000 1.081 14 A HN 0.980 nan 8.150 nan 0.000 0.510 15 G N 1.833 110.631 108.800 -0.002 0.000 2.231 15 G HA2 0.005 3.967 3.960 0.003 0.000 0.206 15 G HA3 0.005 3.967 3.960 0.003 0.000 0.206 15 G C 0.849 175.742 174.900 -0.012 0.000 0.996 15 G CA 0.186 45.280 45.100 -0.010 0.000 0.645 15 G HN 1.704 nan 8.290 nan 0.000 0.498 16 G N -0.090 108.703 108.800 -0.010 0.000 2.611 16 G HA2 0.521 4.483 3.960 0.003 0.000 0.273 16 G HA3 0.521 4.483 3.960 0.003 0.000 0.273 16 G C -0.066 174.824 174.900 -0.017 0.000 1.305 16 G CA 0.752 45.841 45.100 -0.018 0.000 1.010 16 G HN 0.919 nan 8.290 nan 0.000 0.509 17 S N -0.689 114.990 115.700 -0.034 0.000 2.532 17 S HA 0.643 5.115 4.470 0.003 0.000 0.299 17 S C -0.815 173.738 174.600 -0.080 0.000 1.105 17 S CA -0.436 57.733 58.200 -0.053 0.000 1.018 17 S CB 1.289 64.457 63.200 -0.052 0.000 1.021 17 S HN 0.453 nan 8.310 nan 0.000 0.483 18 L N 2.628 123.779 121.223 -0.120 0.000 2.434 18 L HA 0.616 4.958 4.340 0.003 0.000 0.260 18 L C -0.992 175.755 176.870 -0.205 0.000 0.983 18 L CA -0.576 54.171 54.840 -0.155 0.000 0.820 18 L CB 2.192 44.142 42.059 -0.182 0.000 1.361 18 L HN 0.570 nan 8.230 nan 0.000 0.410 19 R N 4.252 124.648 120.500 -0.172 0.000 2.476 19 R HA 0.588 4.930 4.340 0.003 0.000 0.305 19 R C -1.861 174.358 176.300 -0.136 0.000 0.965 19 R CA -0.589 55.413 56.100 -0.163 0.000 0.867 19 R CB 1.404 31.643 30.300 -0.102 0.000 1.176 19 R HN 0.583 nan 8.270 nan 0.000 0.447 20 L N 3.302 124.392 121.223 -0.222 0.000 2.309 20 L HA 0.447 4.789 4.340 0.003 0.000 0.282 20 L C 0.004 176.917 176.870 0.072 0.000 1.036 20 L CA -0.662 54.077 54.840 -0.169 0.000 0.806 20 L CB 1.909 43.661 42.059 -0.513 0.000 1.220 20 L HN 0.698 nan 8.230 nan 0.000 0.429 21 S N 1.139 116.956 115.700 0.195 0.000 2.500 21 S HA 0.509 4.980 4.470 0.003 0.000 0.301 21 S C -0.809 173.923 174.600 0.219 0.000 1.092 21 S CA -0.817 57.504 58.200 0.201 0.000 1.030 21 S CB 1.764 65.059 63.200 0.157 0.000 1.031 21 S HN 0.674 nan 8.310 nan 0.000 0.483 22 c N 3.733 122.421 118.600 0.145 0.000 2.321 22 c HA 0.808 5.380 4.570 0.003 0.000 0.323 22 c C 0.577 174.649 174.090 -0.030 0.000 1.191 22 c CA -0.227 56.135 56.329 0.055 0.000 1.455 22 c CB -0.951 41.512 42.510 -0.078 0.000 2.083 22 c HN 1.156 nan 8.230 nan 0.000 0.442 23 A N 4.523 127.334 122.820 -0.014 0.000 2.340 23 A HA 0.828 5.149 4.320 0.003 0.000 0.268 23 A C 0.113 177.690 177.584 -0.012 0.000 1.100 23 A CA 0.136 52.163 52.037 -0.018 0.000 0.803 23 A CB 0.593 19.592 19.000 -0.002 0.000 1.043 23 A HN 1.856 nan 8.150 nan 0.000 0.488 24 A N 1.447 124.272 122.820 0.008 0.000 2.398 24 A HA 0.784 5.106 4.320 0.003 0.000 0.301 24 A C -0.169 177.432 177.584 0.029 0.000 1.041 24 A CA 0.136 52.182 52.037 0.014 0.000 0.711 24 A CB 1.197 20.246 19.000 0.081 0.000 1.240 24 A HN 2.078 nan 8.150 nan 0.000 0.420 25 S N 0.675 116.365 115.700 -0.016 0.000 2.618 25 S HA 0.966 5.437 4.470 0.003 0.000 0.277 25 S C 0.071 174.640 174.600 -0.053 0.000 1.138 25 S CA -0.207 57.987 58.200 -0.009 0.000 0.844 25 S CB 1.132 64.326 63.200 -0.009 0.000 1.127 25 S HN 2.768 nan 8.310 nan 0.000 0.474 26 G N 0.616 109.396 108.800 -0.033 0.000 2.730 26 G HA2 -0.006 3.956 3.960 0.003 0.000 0.686 26 G HA3 -0.006 3.956 3.960 0.003 0.000 0.686 26 G C -0.670 174.195 174.900 -0.059 0.000 1.343 26 G CA -0.428 44.635 45.100 -0.062 0.000 0.826 26 G HN 0.914 nan 8.290 nan 0.000 0.582 27 R N 0.285 120.750 120.500 -0.059 0.000 2.546 27 R HA 0.756 5.098 4.340 0.003 0.000 0.266 27 R C 0.740 176.989 176.300 -0.085 0.000 1.086 27 R CA 0.097 56.177 56.100 -0.033 0.000 1.160 27 R CB 0.805 31.095 30.300 -0.017 0.000 1.138 27 R HN 1.561 nan 8.270 nan 0.000 0.567 28 A N 0.814 123.620 122.820 -0.023 0.000 2.288 28 A HA 0.600 4.922 4.320 0.003 0.000 0.328 28 A C 0.304 177.916 177.584 0.047 0.000 1.123 28 A CA -0.080 51.948 52.037 -0.015 0.000 0.861 28 A CB 1.361 20.416 19.000 0.091 0.000 1.272 28 A HN 0.886 nan 8.150 nan 0.000 0.490 29 A N 0.100 122.998 122.820 0.131 0.000 1.935 29 A HA 0.361 4.683 4.320 0.003 0.000 0.214 29 A C 1.359 178.985 177.584 0.069 0.000 1.178 29 A CA 1.586 53.688 52.037 0.108 0.000 0.640 29 A CB -0.419 18.677 19.000 0.159 0.000 0.825 29 A HN 0.679 nan 8.150 nan 0.000 0.447 30 S N -2.411 113.335 115.700 0.078 0.000 2.768 30 S HA 0.636 5.108 4.470 0.003 0.000 0.300 30 S C 0.612 175.234 174.600 0.037 0.000 1.122 30 S CA -0.086 58.138 58.200 0.040 0.000 0.995 30 S CB 0.947 64.160 63.200 0.022 0.000 1.195 30 S HN 1.691 nan 8.310 nan 0.000 0.547 31 G N 1.082 109.900 108.800 0.029 0.000 2.697 31 G HA2 -0.222 3.739 3.960 0.003 0.000 0.240 31 G HA3 -0.222 3.739 3.960 0.003 0.000 0.240 31 G C -0.156 174.767 174.900 0.038 0.000 1.346 31 G CA 0.596 45.723 45.100 0.044 0.000 0.887 31 G HN 1.275 nan 8.290 nan 0.000 0.569 32 H N -1.422 117.545 119.070 -0.171 0.000 2.505 32 H HA 0.524 5.081 4.556 0.002 0.000 0.286 32 H C 1.500 176.639 175.328 -0.315 0.000 1.072 32 H CA 0.429 56.336 56.048 -0.235 0.000 1.141 32 H CB 0.393 29.982 29.762 -0.288 0.000 1.550 32 H HN 2.133 nan 8.280 nan 0.000 0.547 33 G N -0.073 108.476 108.800 -0.419 0.000 2.211 33 G HA2 -0.212 3.749 3.960 0.003 0.000 0.201 33 G HA3 -0.212 3.749 3.960 0.003 0.000 0.201 33 G C -0.224 174.527 174.900 -0.248 0.000 0.997 33 G CA -0.094 44.812 45.100 -0.325 0.000 0.652 33 G HN 0.620 nan 8.290 nan 0.000 0.500 34 H N -1.118 117.606 119.070 -0.577 0.000 2.693 34 H HA 0.728 5.286 4.556 0.003 0.000 0.348 34 H C -0.296 174.953 175.328 -0.131 0.000 1.222 34 H CA -0.605 55.072 56.048 -0.618 0.000 1.270 34 H CB 1.761 30.772 29.762 -1.251 0.000 1.798 34 H HN 0.550 nan 8.280 nan 0.000 0.592 35 Y N -2.214 118.169 120.300 0.138 0.000 2.521 35 Y HA 0.471 5.023 4.550 0.003 0.000 0.326 35 Y C -0.590 175.446 175.900 0.227 0.000 1.176 35 Y CA -1.317 56.871 58.100 0.147 0.000 1.079 35 Y CB 0.389 38.913 38.460 0.106 0.000 1.341 35 Y HN 0.796 nan 8.280 nan 0.000 0.456 36 G N 1.978 110.983 108.800 0.341 0.000 2.547 36 G HA2 0.601 4.563 3.960 0.003 0.000 0.291 36 G HA3 0.601 4.563 3.960 0.003 0.000 0.291 36 G C -1.279 173.818 174.900 0.329 0.000 1.211 36 G CA -0.879 44.385 45.100 0.274 0.000 0.950 36 G HN 0.727 nan 8.290 nan 0.000 0.504 37 M N -0.928 118.844 119.600 0.287 0.000 2.690 37 M HA 0.701 5.183 4.480 0.003 0.000 0.302 37 M C -0.015 176.479 176.300 0.323 0.000 1.234 37 M CA -0.110 55.353 55.300 0.272 0.000 0.853 37 M CB 2.694 35.387 32.600 0.155 0.000 1.748 37 M HN 0.883 nan 8.290 nan 0.000 0.469 38 G N 0.358 109.281 108.800 0.204 0.000 2.677 38 G HA2 0.641 4.602 3.960 0.003 0.000 0.291 38 G HA3 0.641 4.602 3.960 0.003 0.000 0.291 38 G C -2.680 172.174 174.900 -0.077 0.000 1.435 38 G CA -0.597 44.627 45.100 0.207 0.000 0.826 38 G HN 0.670 nan 8.290 nan 0.000 0.491 39 W N -0.416 120.963 121.300 0.130 0.000 2.819 39 W HA 0.772 5.433 4.660 0.002 0.000 0.337 39 W C -1.122 175.486 176.519 0.148 0.000 1.077 39 W CA -0.620 56.852 57.345 0.213 0.000 1.226 39 W CB 2.363 31.948 29.460 0.209 0.000 1.419 39 W HN 0.345 nan 8.180 nan 0.000 0.502 40 F N 1.832 122.096 119.950 0.524 0.000 2.588 40 F HA 0.638 5.168 4.527 0.005 0.000 0.314 40 F C 0.036 176.050 175.800 0.357 0.000 1.069 40 F CA -1.445 56.812 58.000 0.428 0.000 0.931 40 F CB 2.044 41.270 39.000 0.378 0.000 1.260 40 F HN 0.222 nan 8.300 nan 0.000 0.465 41 R N 1.041 121.740 120.500 0.331 0.000 2.686 41 R HA 0.730 5.071 4.340 0.003 0.000 0.283 41 R C -1.624 174.754 176.300 0.130 0.000 0.978 41 R CA -1.097 54.999 56.100 -0.007 0.000 0.897 41 R CB 2.084 31.992 30.300 -0.653 0.000 1.192 41 R HN 0.518 nan 8.270 nan 0.000 0.457 42 Q N 2.250 122.144 119.800 0.157 0.000 2.347 42 Q HA 0.361 4.703 4.340 0.003 0.000 0.262 42 Q C -1.551 174.497 176.000 0.080 0.000 0.980 42 Q CA -0.637 55.258 55.803 0.154 0.000 0.867 42 Q CB 1.971 30.866 28.738 0.261 0.000 1.242 42 Q HN 0.579 nan 8.270 nan 0.000 0.453 43 V N 7.211 127.162 119.914 0.062 0.000 2.417 43 V HA 0.484 4.606 4.120 0.003 0.000 0.291 43 V C -2.158 173.966 176.094 0.050 0.000 1.024 43 V CA -2.114 60.217 62.300 0.052 0.000 0.861 43 V CB 1.594 33.447 31.823 0.050 0.000 0.985 43 V HN 0.816 nan 8.190 nan 0.000 0.436 44 P HA 0.150 nan 4.420 nan 0.000 0.260 44 P C 0.918 178.239 177.300 0.034 0.000 1.185 44 P CA 1.244 64.368 63.100 0.039 0.000 0.763 44 P CB 0.252 31.975 31.700 0.037 0.000 0.776 45 G N 1.896 110.713 108.800 0.029 0.000 2.141 45 G HA2 -0.228 3.733 3.960 0.003 0.000 0.242 45 G HA3 -0.228 3.733 3.960 0.003 0.000 0.242 45 G C -0.022 174.894 174.900 0.028 0.000 0.982 45 G CA -0.122 44.993 45.100 0.025 0.000 0.662 45 G HN 0.576 nan 8.290 nan 0.000 0.527 46 K N -0.081 120.339 120.400 0.033 0.000 2.482 46 K HA 0.485 4.807 4.320 0.003 0.000 0.257 46 K C -0.239 176.386 176.600 0.041 0.000 0.969 46 K CA -0.927 55.384 56.287 0.039 0.000 0.842 46 K CB 1.968 34.497 32.500 0.049 0.000 1.359 46 K HN 0.250 nan 8.250 nan 0.000 0.441 47 E N 1.359 121.587 120.200 0.046 0.000 2.390 47 E HA 0.075 4.427 4.350 0.003 0.000 0.261 47 E C -0.271 176.373 176.600 0.073 0.000 1.076 47 E CA -0.356 56.071 56.400 0.045 0.000 0.905 47 E CB 0.852 30.580 29.700 0.047 0.000 0.984 47 E HN 0.244 nan 8.360 nan 0.000 0.427 48 R N 2.104 122.644 120.500 0.067 0.000 2.570 48 R HA -0.037 4.305 4.340 0.003 0.000 0.277 48 R C -0.434 176.002 176.300 0.227 0.000 1.039 48 R CA 0.342 56.516 56.100 0.123 0.000 1.065 48 R CB 0.342 30.668 30.300 0.044 0.000 0.964 48 R HN 0.551 nan 8.270 nan 0.000 0.428 49 E N 4.724 125.102 120.200 0.297 0.000 2.256 49 E HA 0.157 4.509 4.350 0.003 0.000 0.267 49 E C -1.137 175.717 176.600 0.423 0.000 0.892 49 E CA -0.828 55.772 56.400 0.334 0.000 0.775 49 E CB 1.391 31.231 29.700 0.233 0.000 1.207 49 E HN 0.512 nan 8.360 nan 0.000 0.420 50 F N 2.887 122.911 119.950 0.123 0.000 2.471 50 F HA 0.099 4.629 4.527 0.006 0.000 0.365 50 F C 0.443 176.333 175.800 0.150 0.000 1.095 50 F CA -0.475 57.401 58.000 -0.207 0.000 1.174 50 F CB 0.880 39.805 39.000 -0.125 0.000 1.105 50 F HN 0.301 nan 8.300 nan 0.000 0.535 51 V N 5.242 125.216 119.914 0.101 0.000 2.908 51 V HA 0.350 4.471 4.120 0.003 0.000 0.240 51 V C 0.475 176.522 176.094 -0.078 0.000 1.117 51 V CA 0.725 63.071 62.300 0.077 0.000 1.133 51 V CB 0.380 32.346 31.823 0.240 0.000 0.857 51 V HN 0.772 nan 8.190 nan 0.000 0.478 52 A N -0.670 122.099 122.820 -0.084 0.000 2.606 52 A HA 0.939 5.261 4.320 0.003 0.000 0.293 52 A C -1.178 176.352 177.584 -0.090 0.000 1.082 52 A CA 0.093 52.062 52.037 -0.112 0.000 0.685 52 A CB 1.741 20.821 19.000 0.133 0.000 1.284 52 A HN 0.846 nan 8.150 nan 0.000 0.408 53 A N 0.337 123.114 122.820 -0.071 0.000 2.604 53 A HA 0.799 5.121 4.320 0.003 0.000 0.295 53 A C -1.472 176.155 177.584 0.072 0.000 1.067 53 A CA -0.169 51.933 52.037 0.109 0.000 0.683 53 A CB 1.032 20.158 19.000 0.210 0.000 1.281 53 A HN 1.899 nan 8.150 nan 0.000 0.407 54 I N 1.103 121.757 120.570 0.139 0.000 2.607 54 I HA 0.447 4.619 4.170 0.003 0.000 0.290 54 I C -0.089 176.095 176.117 0.113 0.000 1.129 54 I CA -0.703 60.650 61.300 0.089 0.000 1.042 54 I CB 1.631 39.674 38.000 0.071 0.000 1.242 54 I HN 0.861 nan 8.210 nan 0.000 0.421 55 R N 3.963 124.517 120.500 0.090 0.000 2.738 55 R HA -0.051 4.290 4.340 0.003 0.000 0.268 55 R C 0.433 176.792 176.300 0.099 0.000 1.062 55 R CA 0.302 56.473 56.100 0.118 0.000 1.158 55 R CB 0.510 30.877 30.300 0.112 0.000 1.046 55 R HN 0.814 nan 8.270 nan 0.000 0.493 56 W N 2.193 123.489 121.300 -0.006 0.000 2.325 56 W HA -0.260 4.403 4.660 0.004 0.000 0.299 56 W C 1.953 178.403 176.519 -0.115 0.000 1.215 56 W CA 2.049 59.339 57.345 -0.091 0.000 1.244 56 W CB -0.181 29.201 29.460 -0.131 0.000 1.140 56 W HN 0.639 nan 8.180 nan 0.000 0.523 57 S N -0.627 114.891 115.700 -0.303 0.000 2.461 57 S HA 0.204 4.676 4.470 0.003 0.000 0.228 57 S C 1.797 176.178 174.600 -0.364 0.000 1.005 57 S CA 1.014 58.868 58.200 -0.577 0.000 0.942 57 S CB -0.473 62.658 63.200 -0.115 0.000 0.776 57 S HN 1.061 nan 8.310 nan 0.000 0.514 58 G N 1.400 110.086 108.800 -0.190 0.000 2.157 58 G HA2 -0.263 3.699 3.960 0.003 0.000 0.239 58 G HA3 -0.263 3.699 3.960 0.003 0.000 0.239 58 G C 0.736 175.609 174.900 -0.046 0.000 0.982 58 G CA 0.378 45.412 45.100 -0.110 0.000 0.650 58 G HN 0.519 nan 8.290 nan 0.000 0.527 59 K N 0.453 120.838 120.400 -0.025 0.000 2.211 59 K HA 0.067 4.389 4.320 0.003 0.000 0.203 59 K C 1.037 177.654 176.600 0.029 0.000 1.050 59 K CA 1.533 57.825 56.287 0.009 0.000 0.945 59 K CB 0.017 32.535 32.500 0.030 0.000 0.732 59 K HN 0.835 nan 8.250 nan 0.000 0.451 60 E N -0.037 120.185 120.200 0.036 0.000 2.372 60 E HA 0.237 4.589 4.350 0.003 0.000 0.279 60 E C -1.022 175.603 176.600 0.041 0.000 0.946 60 E CA -0.971 55.459 56.400 0.049 0.000 0.769 60 E CB 1.853 31.591 29.700 0.064 0.000 1.230 60 E HN -0.029 nan 8.360 nan 0.000 0.442 61 T N -1.004 113.565 114.554 0.024 0.000 2.907 61 T HA 0.705 5.057 4.350 0.003 0.000 0.290 61 T C -1.372 173.280 174.700 -0.079 0.000 1.066 61 T CA -0.888 61.167 62.100 -0.076 0.000 1.012 61 T CB 1.454 70.212 68.868 -0.184 0.000 1.184 61 T HN 0.713 nan 8.240 nan 0.000 0.522 62 W N 0.813 121.808 121.300 -0.507 0.000 3.256 62 W HA 0.669 5.330 4.660 0.002 0.000 0.324 62 W C -2.699 173.417 176.519 -0.672 0.000 1.196 62 W CA -1.096 55.997 57.345 -0.421 0.000 1.206 62 W CB 1.406 30.719 29.460 -0.246 0.000 1.385 62 W HN 0.754 nan 8.180 nan 0.000 0.522 63 Y N 3.459 123.056 120.300 -1.171 0.000 2.545 63 Y HA 0.384 4.934 4.550 -0.001 0.000 0.348 63 Y C 0.163 175.083 175.900 -1.633 0.000 1.002 63 Y CA -1.466 55.970 58.100 -1.106 0.000 1.039 63 Y CB 2.001 40.155 38.460 -0.511 0.000 1.271 63 Y HN 0.245 nan 8.280 nan 0.000 0.467 64 K N 1.242 121.046 120.400 -0.992 0.000 2.350 64 K HA 0.037 4.359 4.320 0.003 0.000 0.279 64 K C -0.057 176.357 176.600 -0.311 0.000 1.027 64 K CA -0.003 55.932 56.287 -0.587 0.000 0.969 64 K CB 0.745 33.129 32.500 -0.192 0.000 0.954 64 K HN 0.766 nan 8.250 nan 0.000 0.474 65 D N 0.897 121.187 120.400 -0.184 0.000 2.191 65 D HA -0.214 4.427 4.640 0.003 0.000 0.195 65 D C 1.479 177.694 176.300 -0.143 0.000 1.003 65 D CA 2.069 55.992 54.000 -0.129 0.000 0.867 65 D CB 0.060 40.831 40.800 -0.048 0.000 0.926 65 D HN 0.617 nan 8.370 nan 0.000 0.450 66 S N -0.673 114.952 115.700 -0.124 0.000 2.607 66 S HA -0.007 4.465 4.470 0.003 0.000 0.224 66 S C 1.689 176.134 174.600 -0.258 0.000 0.969 66 S CA 0.592 58.708 58.200 -0.141 0.000 0.927 66 S CB 0.049 63.202 63.200 -0.078 0.000 0.772 66 S HN 0.282 nan 8.310 nan 0.000 0.533 67 V N -2.393 117.331 119.914 -0.316 0.000 3.612 67 V HA 0.386 4.507 4.120 0.003 0.000 0.268 67 V C 0.223 175.990 176.094 -0.545 0.000 1.365 67 V CA -0.546 61.401 62.300 -0.587 0.000 1.044 67 V CB -0.591 30.903 31.823 -0.548 0.000 0.820 67 V HN 0.209 nan 8.190 nan 0.000 0.444 68 K N 2.155 122.332 120.400 -0.372 0.000 2.491 68 K HA 0.420 4.742 4.320 0.003 0.000 0.279 68 K C 1.009 177.407 176.600 -0.336 0.000 1.026 68 K CA 1.218 57.279 56.287 -0.375 0.000 1.070 68 K CB 0.230 32.582 32.500 -0.246 0.000 0.887 68 K HN 0.709 nan 8.250 nan 0.000 0.481 69 G N 2.741 111.328 108.800 -0.354 0.000 2.539 69 G HA2 -0.297 3.664 3.960 0.003 0.000 0.230 69 G HA3 -0.297 3.664 3.960 0.003 0.000 0.230 69 G C 0.854 175.588 174.900 -0.277 0.000 1.758 69 G CA -0.090 44.852 45.100 -0.262 0.000 1.433 69 G HN 0.604 nan 8.290 nan 0.000 0.494 70 R N 0.366 120.698 120.500 -0.280 0.000 2.159 70 R HA -0.102 4.240 4.340 0.003 0.000 0.252 70 R C 1.144 177.419 176.300 -0.043 0.000 1.144 70 R CA 1.752 57.714 56.100 -0.231 0.000 0.961 70 R CB -0.558 29.492 30.300 -0.418 0.000 0.877 70 R HN 0.373 nan 8.270 nan 0.000 0.444 71 F N 0.598 120.391 119.950 -0.262 0.000 2.432 71 F HA 0.339 4.868 4.527 0.003 0.000 0.329 71 F C 0.554 176.149 175.800 -0.341 0.000 1.076 71 F CA -1.153 56.706 58.000 -0.236 0.000 1.018 71 F CB 1.988 40.899 39.000 -0.149 0.000 1.201 71 F HN -0.027 nan 8.300 nan 0.000 0.489 72 T N 0.454 115.049 114.554 0.068 0.000 2.933 72 T HA 0.561 4.912 4.350 0.003 0.000 0.305 72 T C -1.102 173.755 174.700 0.262 0.000 1.092 72 T CA -0.712 61.468 62.100 0.133 0.000 1.008 72 T CB 2.132 71.025 68.868 0.042 0.000 1.102 72 T HN 0.604 nan 8.240 nan 0.000 0.469 73 I N 2.856 123.669 120.570 0.406 0.000 2.433 73 I HA 0.694 4.866 4.170 0.003 0.000 0.292 73 I C -0.371 175.881 176.117 0.226 0.000 1.001 73 I CA -0.207 61.264 61.300 0.285 0.000 1.119 73 I CB 1.388 39.546 38.000 0.262 0.000 1.289 73 I HN 1.118 nan 8.210 nan 0.000 0.438 74 S N 6.861 122.702 115.700 0.235 0.000 2.705 74 S HA 0.670 5.142 4.470 0.003 0.000 0.280 74 S C -0.897 173.829 174.600 0.210 0.000 1.174 74 S CA -0.991 57.324 58.200 0.192 0.000 0.823 74 S CB 2.056 65.358 63.200 0.170 0.000 1.162 74 S HN 0.792 nan 8.310 nan 0.000 0.487 75 R N 0.939 121.529 120.500 0.149 0.000 2.533 75 R HA 0.345 4.687 4.340 0.003 0.000 0.288 75 R C -1.302 175.062 176.300 0.107 0.000 1.039 75 R CA -0.465 55.685 56.100 0.085 0.000 0.909 75 R CB 1.167 31.453 30.300 -0.023 0.000 1.195 75 R HN 0.930 nan 8.270 nan 0.000 0.438 76 D N 2.601 123.108 120.400 0.178 0.000 2.384 76 D HA -0.014 4.628 4.640 0.003 0.000 0.244 76 D C -0.059 176.271 176.300 0.050 0.000 1.251 76 D CA -0.087 54.016 54.000 0.171 0.000 0.961 76 D CB 0.719 41.699 40.800 0.300 0.000 1.116 76 D HN 0.653 nan 8.370 nan 0.000 0.484 77 N N -0.441 118.280 118.700 0.036 0.000 2.022 77 N HA -0.060 4.682 4.740 0.003 0.000 0.194 77 N C 0.563 176.069 175.510 -0.007 0.000 1.057 77 N CA 0.998 54.048 53.050 0.000 0.000 0.849 77 N CB -0.234 38.256 38.487 0.006 0.000 1.044 77 N HN 0.597 nan 8.380 nan 0.000 0.424 78 A N 1.358 124.184 122.820 0.009 0.000 2.477 78 A HA 0.167 4.489 4.320 0.003 0.000 0.246 78 A C -0.153 177.430 177.584 -0.002 0.000 1.078 78 A CA 0.381 52.421 52.037 0.004 0.000 0.770 78 A CB 0.288 19.297 19.000 0.015 0.000 1.011 78 A HN 0.237 nan 8.150 nan 0.000 0.494 79 K N 0.554 120.943 120.400 -0.018 0.000 2.221 79 K HA 0.566 4.887 4.320 0.003 0.000 0.243 79 K C 0.415 177.007 176.600 -0.013 0.000 0.968 79 K CA -0.042 56.226 56.287 -0.031 0.000 0.846 79 K CB 1.647 34.097 32.500 -0.082 0.000 1.141 79 K HN 0.744 nan 8.250 nan 0.000 0.434 80 T N -3.259 111.293 114.554 -0.003 0.000 3.058 80 T HA 0.098 4.450 4.350 0.003 0.000 0.278 80 T C 0.346 175.041 174.700 -0.008 0.000 0.974 80 T CA -0.275 61.842 62.100 0.029 0.000 0.893 80 T CB 0.283 69.178 68.868 0.045 0.000 1.138 80 T HN 0.371 nan 8.240 nan 0.000 0.529 81 T N 2.278 116.787 114.554 -0.074 0.000 2.875 81 T HA 0.655 5.007 4.350 0.003 0.000 0.284 81 T C -0.605 173.942 174.700 -0.254 0.000 0.995 81 T CA -0.463 61.519 62.100 -0.196 0.000 1.060 81 T CB 1.991 70.725 68.868 -0.223 0.000 0.967 81 T HN 0.070 nan 8.240 nan 0.000 0.476 82 V N 3.505 123.260 119.914 -0.265 0.000 2.444 82 V HA 0.442 4.564 4.120 0.003 0.000 0.294 82 V C -1.238 174.830 176.094 -0.042 0.000 1.022 82 V CA -0.920 61.336 62.300 -0.073 0.000 0.850 82 V CB 0.838 32.701 31.823 0.067 0.000 0.992 82 V HN 0.789 nan 8.190 nan 0.000 0.426 83 Y N 4.509 124.954 120.300 0.242 0.000 2.496 83 Y HA 0.760 5.312 4.550 0.002 0.000 0.331 83 Y C -0.174 175.788 175.900 0.104 0.000 1.140 83 Y CA -1.215 56.988 58.100 0.170 0.000 1.166 83 Y CB 1.757 40.252 38.460 0.060 0.000 1.249 83 Y HN 0.481 nan 8.280 nan 0.000 0.479 84 L N 2.762 123.988 121.223 0.006 0.000 2.485 84 L HA 0.420 4.762 4.340 0.003 0.000 0.260 84 L C -1.101 175.562 176.870 -0.345 0.000 0.998 84 L CA -0.709 53.918 54.840 -0.356 0.000 0.883 84 L CB 1.179 42.539 42.059 -1.164 0.000 1.196 84 L HN 0.633 nan 8.230 nan 0.000 0.443 85 Q N 4.558 124.245 119.800 -0.188 0.000 2.323 85 Q HA 0.475 4.817 4.340 0.003 0.000 0.257 85 Q C -1.099 174.776 176.000 -0.208 0.000 1.022 85 Q CA 0.466 56.164 55.803 -0.176 0.000 0.919 85 Q CB 0.779 29.462 28.738 -0.092 0.000 1.220 85 Q HN 0.646 nan 8.270 nan 0.000 0.427 86 M N 4.184 123.600 119.600 -0.307 0.000 2.061 86 M HA 0.373 4.855 4.480 0.003 0.000 0.346 86 M C -0.727 175.582 176.300 0.015 0.000 1.112 86 M CA -0.090 55.052 55.300 -0.265 0.000 1.021 86 M CB 0.923 33.130 32.600 -0.654 0.000 1.530 86 M HN 0.544 nan 8.290 nan 0.000 0.437 87 N N 0.434 119.235 118.700 0.169 0.000 2.319 87 N HA 0.433 5.175 4.740 0.003 0.000 0.305 87 N C -0.588 174.959 175.510 0.061 0.000 1.103 87 N CA -0.687 52.400 53.050 0.062 0.000 0.815 87 N CB 1.715 40.206 38.487 0.007 0.000 1.288 87 N HN 0.636 nan 8.380 nan 0.000 0.493 88 S N 0.380 116.089 115.700 0.016 0.000 3.797 88 S HA -0.159 4.313 4.470 0.003 0.000 0.374 88 S C -0.026 174.582 174.600 0.014 0.000 0.970 88 S CA 0.020 58.217 58.200 -0.006 0.000 1.177 88 S CB -1.610 61.564 63.200 -0.043 0.000 0.891 88 S HN 0.430 nan 8.310 nan 0.000 0.491 89 L N 0.838 122.092 121.223 0.052 0.000 2.490 89 L HA 0.097 4.439 4.340 0.003 0.000 0.274 89 L C 1.559 178.453 176.870 0.040 0.000 1.201 89 L CA 0.583 55.472 54.840 0.082 0.000 0.869 89 L CB 0.263 42.363 42.059 0.068 0.000 1.123 89 L HN 0.280 nan 8.230 nan 0.000 0.484 90 K N 1.984 122.411 120.400 0.044 0.000 2.358 90 K HA 0.187 4.509 4.320 0.003 0.000 0.200 90 K C 1.216 177.837 176.600 0.035 0.000 1.030 90 K CA 0.531 56.831 56.287 0.021 0.000 1.097 90 K CB 0.902 33.400 32.500 -0.004 0.000 0.862 90 K HN 1.014 nan 8.250 nan 0.000 0.534 91 G N 2.043 110.876 108.800 0.055 0.000 2.579 91 G HA2 -0.372 3.589 3.960 0.003 0.000 0.222 91 G HA3 -0.372 3.589 3.960 0.003 0.000 0.222 91 G C 0.879 175.819 174.900 0.066 0.000 1.201 91 G CA 0.356 45.487 45.100 0.052 0.000 0.710 91 G HN 0.401 nan 8.290 nan 0.000 0.516 92 E N 1.051 121.287 120.200 0.060 0.000 2.267 92 E HA -0.064 4.288 4.350 0.003 0.000 0.197 92 E C 1.257 177.922 176.600 0.109 0.000 0.998 92 E CA 1.070 57.511 56.400 0.068 0.000 0.830 92 E CB -0.154 29.577 29.700 0.052 0.000 0.751 92 E HN 0.565 nan 8.360 nan 0.000 0.491 93 D N 0.651 121.138 120.400 0.146 0.000 2.378 93 D HA -0.042 4.600 4.640 0.003 0.000 0.227 93 D C 0.034 176.484 176.300 0.251 0.000 1.012 93 D CA 0.573 54.725 54.000 0.252 0.000 0.905 93 D CB -0.151 40.828 40.800 0.298 0.000 0.895 93 D HN 0.003 nan 8.370 nan 0.000 0.532 94 T N 1.471 116.129 114.554 0.172 0.000 2.761 94 T HA 0.448 4.800 4.350 0.003 0.000 0.287 94 T C 0.385 175.170 174.700 0.142 0.000 0.931 94 T CA 0.039 62.227 62.100 0.148 0.000 1.164 94 T CB 0.680 69.604 68.868 0.093 0.000 0.876 94 T HN 0.208 nan 8.240 nan 0.000 0.534 95 A N 3.280 126.213 122.820 0.187 0.000 2.429 95 A HA 0.573 4.894 4.320 0.003 0.000 0.295 95 A C -1.471 176.195 177.584 0.137 0.000 1.032 95 A CA -0.798 51.299 52.037 0.101 0.000 0.572 95 A CB 0.532 19.540 19.000 0.013 0.000 1.487 95 A HN 0.510 nan 8.150 nan 0.000 0.632 96 V N 1.128 121.074 119.914 0.054 0.000 2.370 96 V HA 0.517 4.639 4.120 0.003 0.000 0.279 96 V C -1.132 174.933 176.094 -0.047 0.000 1.029 96 V CA -0.170 62.147 62.300 0.028 0.000 0.870 96 V CB 0.628 32.432 31.823 -0.032 0.000 0.984 96 V HN 0.626 nan 8.190 nan 0.000 0.451 97 Y N 4.315 124.578 120.300 -0.061 0.000 2.352 97 Y HA 0.645 5.197 4.550 0.002 0.000 0.326 97 Y C -0.329 175.628 175.900 0.096 0.000 1.166 97 Y CA -0.570 57.617 58.100 0.144 0.000 1.182 97 Y CB 1.347 39.883 38.460 0.127 0.000 1.216 97 Y HN 0.524 nan 8.280 nan 0.000 0.474 98 Y N 0.752 121.431 120.300 0.631 0.000 2.477 98 Y HA 0.537 5.088 4.550 0.002 0.000 0.347 98 Y C -0.363 175.671 175.900 0.224 0.000 0.981 98 Y CA -1.499 56.871 58.100 0.451 0.000 1.033 98 Y CB 1.553 40.282 38.460 0.448 0.000 1.245 98 Y HN 0.725 nan 8.280 nan 0.000 0.455 99 c N 0.795 119.332 118.600 -0.104 0.000 2.411 99 c HA 1.026 5.597 4.570 0.003 0.000 0.330 99 c C -0.198 173.677 174.090 -0.360 0.000 1.224 99 c CA -0.722 55.199 56.329 -0.681 0.000 1.770 99 c CB 0.250 41.995 42.510 -1.276 0.000 2.297 99 c HN 1.038 nan 8.230 nan 0.000 0.507 100 A N 2.076 124.623 122.820 -0.455 0.000 2.455 100 A HA 0.899 5.221 4.320 0.003 0.000 0.300 100 A C -0.378 177.166 177.584 -0.066 0.000 1.040 100 A CA 0.008 51.737 52.037 -0.513 0.000 0.697 100 A CB 1.094 19.294 19.000 -1.333 0.000 1.265 100 A HN 2.230 nan 8.150 nan 0.000 0.407 101 A N 1.716 124.513 122.820 -0.039 0.000 2.301 101 A HA 0.743 5.065 4.320 0.003 0.000 0.312 101 A C 0.155 177.775 177.584 0.059 0.000 1.182 101 A CA -0.541 51.518 52.037 0.036 0.000 0.826 101 A CB 0.492 19.330 19.000 -0.269 0.000 1.134 101 A HN 0.825 nan 8.150 nan 0.000 0.501 102 R N 3.432 123.950 120.500 0.029 0.000 2.272 102 R HA 0.382 4.724 4.340 0.003 0.000 0.323 102 R C -2.298 174.021 176.300 0.031 0.000 1.002 102 R CA -1.781 54.211 56.100 -0.181 0.000 0.900 102 R CB 1.083 31.081 30.300 -0.502 0.000 1.151 102 R HN 0.418 nan 8.270 nan 0.000 0.507 103 P HA -0.058 nan 4.420 nan 0.000 0.223 103 P C -0.371 176.967 177.300 0.064 0.000 1.151 103 P CA 0.613 63.785 63.100 0.119 0.000 0.787 103 P CB 0.403 32.179 31.700 0.127 0.000 0.788 104 V N 0.119 120.035 119.914 0.002 0.000 2.540 104 V HA 0.280 4.402 4.120 0.003 0.000 0.302 104 V C 0.479 176.565 176.094 -0.013 0.000 1.035 104 V CA -1.231 61.069 62.300 0.001 0.000 0.873 104 V CB 2.034 33.843 31.823 -0.023 0.000 0.992 104 V HN -0.119 nan 8.190 nan 0.000 0.428 105 R N 2.134 122.646 120.500 0.020 0.000 2.570 105 R HA 0.369 4.711 4.340 0.003 0.000 0.277 105 R C -0.799 175.496 176.300 -0.010 0.000 1.039 105 R CA 0.161 56.275 56.100 0.023 0.000 1.065 105 R CB 0.972 31.302 30.300 0.050 0.000 0.964 105 R HN 0.533 nan 8.270 nan 0.000 0.428 106 V N 3.430 123.334 119.914 -0.015 0.000 2.715 106 V HA 0.411 4.532 4.120 0.003 0.000 0.310 106 V C 0.731 176.822 176.094 -0.005 0.000 1.054 106 V CA 0.112 62.395 62.300 -0.027 0.000 0.928 106 V CB 1.822 33.608 31.823 -0.061 0.000 1.007 106 V HN 0.980 nan 8.190 nan 0.000 0.437 107 A N 3.597 126.413 122.820 -0.007 0.000 1.968 107 A HA 0.067 4.389 4.320 0.003 0.000 0.217 107 A C 0.828 178.414 177.584 0.003 0.000 1.169 107 A CA 1.328 53.367 52.037 0.003 0.000 0.638 107 A CB -0.154 18.846 19.000 -0.000 0.000 0.812 107 A HN 0.795 nan 8.150 nan 0.000 0.446 108 D N -0.626 119.769 120.400 -0.009 0.000 2.505 108 D HA 0.391 5.033 4.640 0.003 0.000 0.250 108 D C 0.806 177.086 176.300 -0.034 0.000 1.164 108 D CA -0.545 53.442 54.000 -0.022 0.000 0.870 108 D CB 0.801 41.582 40.800 -0.032 0.000 1.160 108 D HN 0.297 nan 8.370 nan 0.000 0.549 109 I N 1.014 121.570 120.570 -0.024 0.000 3.428 109 I HA 0.008 4.179 4.170 0.003 0.000 0.286 109 I C 1.539 177.624 176.117 -0.054 0.000 1.287 109 I CA 0.156 61.468 61.300 0.020 0.000 1.396 109 I CB -0.187 37.861 38.000 0.079 0.000 1.062 109 I HN 0.166 nan 8.210 nan 0.000 0.471 110 S N 1.176 116.653 115.700 -0.371 0.000 2.555 110 S HA 0.134 4.606 4.470 0.003 0.000 0.230 110 S C 0.831 175.232 174.600 -0.332 0.000 0.978 110 S CA -0.064 57.535 58.200 -1.001 0.000 0.934 110 S CB -0.640 61.908 63.200 -1.086 0.000 0.766 110 S HN 0.458 nan 8.310 nan 0.000 0.533 111 L N 2.425 123.601 121.223 -0.079 0.000 2.360 111 L HA 0.296 4.638 4.340 0.003 0.000 0.276 111 L C -1.576 175.299 176.870 0.007 0.000 1.121 111 L CA -2.024 52.808 54.840 -0.014 0.000 0.845 111 L CB 0.935 42.979 42.059 -0.025 0.000 1.143 111 L HN 0.035 nan 8.230 nan 0.000 0.452 112 P HA -0.074 nan 4.420 nan 0.000 0.236 112 P C 0.146 177.568 177.300 0.205 0.000 1.172 112 P CA 0.425 63.470 63.100 -0.092 0.000 0.759 112 P CB -0.346 31.369 31.700 0.025 0.000 0.843 113 V N -4.459 115.508 119.914 0.087 0.000 2.904 113 V HA 0.775 4.897 4.120 0.003 0.000 0.305 113 V C 1.405 177.387 176.094 -0.187 0.000 1.067 113 V CA 0.046 62.356 62.300 0.016 0.000 1.044 113 V CB 0.264 32.069 31.823 -0.031 0.000 1.050 113 V HN 0.302 nan 8.190 nan 0.000 0.475 114 G N 1.645 110.348 108.800 -0.163 0.000 2.159 114 G HA2 -0.251 3.711 3.960 0.003 0.000 0.256 114 G HA3 -0.251 3.711 3.960 0.003 0.000 0.256 114 G C -0.271 174.409 174.900 -0.366 0.000 0.977 114 G CA 0.374 45.312 45.100 -0.269 0.000 0.652 114 G HN 0.974 nan 8.290 nan 0.000 0.531 115 F N 1.913 121.790 119.950 -0.122 0.000 2.464 115 F HA 0.360 4.888 4.527 0.002 0.000 0.353 115 F C 1.216 176.881 175.800 -0.225 0.000 1.191 115 F CA -0.413 57.440 58.000 -0.244 0.000 1.147 115 F CB 0.801 39.541 39.000 -0.434 0.000 1.294 115 F HN -0.070 nan 8.300 nan 0.000 0.583 116 D N 1.444 121.705 120.400 -0.231 0.000 2.213 116 D HA -0.073 4.569 4.640 0.003 0.000 0.205 116 D C -0.179 175.741 176.300 -0.634 0.000 0.961 116 D CA 1.246 54.955 54.000 -0.484 0.000 0.853 116 D CB 0.065 40.376 40.800 -0.814 0.000 0.967 116 D HN 0.318 nan 8.370 nan 0.000 0.496 117 Y N -1.194 119.070 120.300 -0.060 0.000 2.393 117 Y HA 0.439 4.990 4.550 0.002 0.000 0.341 117 Y C -0.591 175.201 175.900 -0.179 0.000 0.988 117 Y CA -1.251 56.823 58.100 -0.043 0.000 1.078 117 Y CB 1.334 39.719 38.460 -0.125 0.000 1.203 117 Y HN -0.263 nan 8.280 nan 0.000 0.453 118 W N 0.856 122.199 121.300 0.072 0.000 2.819 118 W HA 0.676 5.338 4.660 0.004 0.000 0.337 118 W C 0.252 176.800 176.519 0.049 0.000 1.077 118 W CA -1.113 56.239 57.345 0.012 0.000 1.226 118 W CB 1.726 31.142 29.460 -0.075 0.000 1.419 118 W HN 0.702 nan 8.180 nan 0.000 0.502 119 G N 0.780 109.741 108.800 0.269 0.000 2.616 119 G HA2 0.307 4.268 3.960 0.003 0.000 0.268 119 G HA3 0.307 4.268 3.960 0.003 0.000 0.268 119 G C 0.199 175.307 174.900 0.348 0.000 1.213 119 G CA -0.352 44.880 45.100 0.220 0.000 0.926 119 G HN 0.554 nan 8.290 nan 0.000 0.523 120 Q N -0.537 119.399 119.800 0.227 0.000 2.137 120 Q HA 0.391 4.733 4.340 0.003 0.000 0.198 120 Q C 1.119 177.208 176.000 0.148 0.000 0.960 120 Q CA 0.752 56.674 55.803 0.199 0.000 0.847 120 Q CB 0.056 28.861 28.738 0.112 0.000 0.915 120 Q HN 1.273 nan 8.270 nan 0.000 0.448 121 G N -0.775 108.024 108.800 -0.001 0.000 2.764 121 G HA2 0.151 4.112 3.960 0.003 0.000 0.678 121 G HA3 0.151 4.112 3.960 0.003 0.000 0.678 121 G C -1.130 173.689 174.900 -0.135 0.000 1.341 121 G CA -0.445 44.442 45.100 -0.355 0.000 0.836 121 G HN 0.061 nan 8.290 nan 0.000 0.632 122 T N 0.577 115.074 114.554 -0.096 0.000 2.881 122 T HA 0.561 4.913 4.350 0.003 0.000 0.291 122 T C -0.023 174.697 174.700 0.033 0.000 0.990 122 T CA -0.340 61.763 62.100 0.005 0.000 0.976 122 T CB 1.498 70.400 68.868 0.056 0.000 0.970 122 T HN 0.942 nan 8.240 nan 0.000 0.438 123 Q N 3.422 123.237 119.800 0.026 0.000 2.304 123 Q HA 0.523 4.865 4.340 0.003 0.000 0.260 123 Q C -1.291 174.743 176.000 0.057 0.000 0.965 123 Q CA -0.050 55.785 55.803 0.055 0.000 0.898 123 Q CB 0.730 29.490 28.738 0.037 0.000 1.196 123 Q HN 0.475 nan 8.270 nan 0.000 0.402 124 V N 4.234 124.212 119.914 0.107 0.000 2.482 124 V HA 0.411 4.532 4.120 0.003 0.000 0.295 124 V C -0.553 175.593 176.094 0.088 0.000 1.026 124 V CA -0.675 61.661 62.300 0.060 0.000 0.856 124 V CB 1.863 33.666 31.823 -0.033 0.000 1.001 124 V HN 0.872 nan 8.190 nan 0.000 0.424 125 T N 4.921 119.502 114.554 0.044 0.000 2.770 125 T HA 0.603 4.955 4.350 0.003 0.000 0.283 125 T C -0.875 173.843 174.700 0.029 0.000 0.988 125 T CA -0.306 61.820 62.100 0.044 0.000 0.957 125 T CB 1.188 70.075 68.868 0.033 0.000 0.930 125 T HN 0.334 nan 8.240 nan 0.000 0.443 126 V N 6.489 126.427 119.914 0.039 0.000 2.293 126 V HA 0.391 4.513 4.120 0.003 0.000 0.275 126 V C 0.658 176.768 176.094 0.026 0.000 1.021 126 V CA -0.693 61.626 62.300 0.030 0.000 0.815 126 V CB 0.861 32.710 31.823 0.044 0.000 1.025 126 V HN 1.092 nan 8.190 nan 0.000 0.448 127 S N 4.036 119.746 115.700 0.017 0.000 2.624 127 S HA 0.676 5.148 4.470 0.003 0.000 0.263 127 S C 0.111 174.717 174.600 0.011 0.000 1.287 127 S CA -0.397 57.812 58.200 0.014 0.000 0.990 127 S CB 1.831 65.037 63.200 0.010 0.000 0.950 127 S HN 0.593 nan 8.310 nan 0.000 0.561 128 S N 0.000 115.706 115.700 0.010 0.000 2.498 128 S HA 0.000 4.472 4.470 0.003 0.000 0.327 128 S CA 0.000 58.204 58.200 0.007 0.000 1.107 128 S CB 0.000 63.205 63.200 0.008 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517