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 1mvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.087 176.094 -0.012 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 G N 0.680 109.477 108.800 -0.005 0.000 2.520 2 G HA2 0.197 4.159 3.960 0.003 0.000 0.248 2 G HA3 0.197 4.159 3.960 0.003 0.000 0.248 2 G C -0.073 174.823 174.900 -0.005 0.000 1.161 2 G CA 0.704 45.800 45.100 -0.007 0.000 0.946 2 G HN 2.456 nan 8.290 nan 0.000 0.565 3 S N -1.121 114.556 115.700 -0.039 0.000 2.625 3 S HA 0.698 5.170 4.470 0.003 0.000 0.271 3 S C -1.081 173.448 174.600 -0.118 0.000 1.161 3 S CA -0.614 57.570 58.200 -0.027 0.000 0.820 3 S CB 2.117 65.332 63.200 0.026 0.000 1.137 3 S HN 1.469 nan 8.310 nan 0.000 0.470 4 L N 2.690 123.861 121.223 -0.087 0.000 2.259 4 L HA 0.522 4.864 4.340 0.003 0.000 0.288 4 L C -1.061 175.708 176.870 -0.167 0.000 1.051 4 L CA -0.074 54.693 54.840 -0.122 0.000 0.824 4 L CB -0.055 41.977 42.059 -0.045 0.000 1.206 4 L HN 0.759 nan 8.230 nan 0.000 0.429 5 N N 3.933 122.454 118.700 -0.299 0.000 2.238 5 N HA 0.417 5.160 4.740 0.003 0.000 0.302 5 N C -1.111 174.406 175.510 0.012 0.000 1.072 5 N CA -0.393 52.482 53.050 -0.292 0.000 0.792 5 N CB 2.274 40.119 38.487 -1.070 0.000 1.425 5 N HN 0.437 nan 8.380 nan 0.000 0.478 6 C N 1.592 121.036 119.300 0.240 0.000 2.355 6 C HA 0.628 5.090 4.460 0.003 0.000 0.332 6 C C 0.530 175.850 174.990 0.550 0.000 1.255 6 C CA -0.751 58.512 59.018 0.409 0.000 1.792 6 C CB -0.062 27.904 27.740 0.377 0.000 2.300 6 C HN 0.666 nan 8.230 nan 0.000 0.515 7 I N 2.916 123.845 120.570 0.599 0.000 2.498 7 I HA 0.794 4.966 4.170 0.003 0.000 0.290 7 I C -1.237 175.105 176.117 0.375 0.000 1.032 7 I CA -0.243 61.368 61.300 0.519 0.000 1.073 7 I CB 1.431 39.712 38.000 0.468 0.000 1.251 7 I HN 0.506 nan 8.210 nan 0.000 0.426 8 V N 6.608 126.612 119.914 0.151 0.000 2.969 8 V HA 0.827 4.949 4.120 0.003 0.000 0.304 8 V C -1.132 174.950 176.094 -0.021 0.000 1.192 8 V CA -0.259 62.009 62.300 -0.052 0.000 0.962 8 V CB 2.117 33.487 31.823 -0.754 0.000 1.045 8 V HN 0.829 nan 8.190 nan 0.000 0.428 9 A N 4.969 127.820 122.820 0.053 0.000 2.287 9 A HA 0.855 5.177 4.320 0.003 0.000 0.317 9 A C -1.098 176.546 177.584 0.100 0.000 1.220 9 A CA -0.472 51.594 52.037 0.049 0.000 0.835 9 A CB 1.519 20.594 19.000 0.125 0.000 1.180 9 A HN 1.251 nan 8.150 nan 0.000 0.500 10 V N 2.962 122.845 119.914 -0.052 0.000 2.735 10 V HA 0.649 4.771 4.120 0.003 0.000 0.310 10 V C 0.487 176.591 176.094 0.016 0.000 1.061 10 V CA 0.007 62.348 62.300 0.068 0.000 0.913 10 V CB 2.394 34.201 31.823 -0.026 0.000 1.005 10 V HN 1.268 nan 8.190 nan 0.000 0.428 11 S N 3.892 119.729 115.700 0.229 0.000 2.614 11 S HA 0.235 4.708 4.470 0.003 0.000 0.265 11 S C 0.862 175.565 174.600 0.171 0.000 1.303 11 S CA -0.012 58.336 58.200 0.248 0.000 1.000 11 S CB 1.133 64.682 63.200 0.581 0.000 0.935 11 S HN 0.786 nan 8.310 nan 0.000 0.551 12 Q N 1.036 120.910 119.800 0.123 0.000 2.173 12 Q HA -0.193 4.149 4.340 0.003 0.000 0.208 12 Q C 1.208 177.282 176.000 0.125 0.000 0.989 12 Q CA 1.814 57.669 55.803 0.087 0.000 0.872 12 Q CB -0.361 28.403 28.738 0.043 0.000 0.909 12 Q HN 0.898 nan 8.270 nan 0.000 0.420 13 N N -0.399 118.407 118.700 0.178 0.000 2.362 13 N HA -0.056 4.686 4.740 0.003 0.000 0.204 13 N C -0.195 175.526 175.510 0.352 0.000 1.166 13 N CA 0.313 53.500 53.050 0.229 0.000 0.831 13 N CB 0.275 38.909 38.487 0.245 0.000 1.008 13 N HN 0.122 nan 8.380 nan 0.000 0.472 14 M N -1.624 118.167 119.600 0.319 0.000 2.653 14 M HA -0.111 4.371 4.480 0.003 0.000 0.203 14 M C 0.335 176.897 176.300 0.436 0.000 0.502 14 M CA 0.573 56.096 55.300 0.373 0.000 0.601 14 M CB -2.524 30.305 32.600 0.382 0.000 2.228 14 M HN 0.347 nan 8.290 nan 0.000 0.711 15 G N 0.853 109.812 108.800 0.264 0.000 2.377 15 G HA2 0.686 4.648 3.960 0.003 0.000 0.299 15 G HA3 0.686 4.648 3.960 0.003 0.000 0.299 15 G C 0.941 175.860 174.900 0.031 0.000 1.150 15 G CA -0.232 44.780 45.100 -0.147 0.000 0.847 15 G HN 0.728 nan 8.290 nan 0.000 0.501 16 I N -0.512 119.974 120.570 -0.142 0.000 4.439 16 I HA 0.559 4.731 4.170 0.003 0.000 0.331 16 I C 0.553 176.506 176.117 -0.274 0.000 1.345 16 I CA -0.297 60.972 61.300 -0.051 0.000 1.193 16 I CB 1.005 39.086 38.000 0.134 0.000 1.221 16 I HN 0.590 nan 8.210 nan 0.000 0.429 17 G N 1.384 109.979 108.800 -0.341 0.000 2.673 17 G HA2 0.573 4.535 3.960 0.003 0.000 0.292 17 G HA3 0.573 4.535 3.960 0.003 0.000 0.292 17 G C -2.129 172.591 174.900 -0.299 0.000 1.450 17 G CA -0.674 44.230 45.100 -0.327 0.000 0.837 17 G HN 0.087 nan 8.290 nan 0.000 0.505 18 K N 0.801 121.050 120.400 -0.250 0.000 2.615 18 K HA 0.435 4.757 4.320 0.003 0.000 0.249 18 K C 0.277 176.800 176.600 -0.129 0.000 0.977 18 K CA -0.574 55.611 56.287 -0.171 0.000 0.833 18 K CB 0.442 32.842 32.500 -0.167 0.000 1.208 18 K HN 0.441 nan 8.250 nan 0.000 0.443 19 N N 3.413 122.063 118.700 -0.082 0.000 2.716 19 N HA -0.230 4.513 4.740 0.003 0.000 0.250 19 N C 0.482 175.952 175.510 -0.066 0.000 1.033 19 N CA 1.794 54.808 53.050 -0.060 0.000 0.727 19 N CB -1.151 37.306 38.487 -0.051 0.000 0.950 19 N HN 1.185 nan 8.380 nan 0.000 0.541 20 G N -1.668 107.089 108.800 -0.071 0.000 2.176 20 G HA2 -0.292 3.670 3.960 0.003 0.000 0.253 20 G HA3 -0.292 3.670 3.960 0.003 0.000 0.253 20 G C -0.207 174.635 174.900 -0.097 0.000 0.979 20 G CA 0.653 45.715 45.100 -0.064 0.000 0.641 20 G HN 0.666 nan 8.290 nan 0.000 0.530 21 D N -1.283 119.034 120.400 -0.140 0.000 2.732 21 D HA 0.660 5.302 4.640 0.003 0.000 0.292 21 D C 0.103 176.224 176.300 -0.297 0.000 1.135 21 D CA -0.783 53.108 54.000 -0.182 0.000 1.071 21 D CB 0.797 41.504 40.800 -0.155 0.000 1.457 21 D HN -0.013 nan 8.370 nan 0.000 0.547 22 L N 1.758 122.736 121.223 -0.408 0.000 2.436 22 L HA 0.305 4.648 4.340 0.003 0.000 0.265 22 L C -1.259 175.101 176.870 -0.849 0.000 1.168 22 L CA -1.465 52.896 54.840 -0.798 0.000 0.815 22 L CB 0.018 41.487 42.059 -0.982 0.000 1.109 22 L HN 0.363 nan 8.230 nan 0.000 0.462 23 P HA -0.082 nan 4.420 nan 0.000 0.221 23 P C -0.825 176.054 177.300 -0.701 0.000 1.150 23 P CA 0.826 63.526 63.100 -0.667 0.000 0.800 23 P CB 0.113 31.546 31.700 -0.446 0.000 0.787 24 W N -1.134 119.735 121.300 -0.718 0.000 2.671 24 W HA 0.672 5.333 4.660 0.002 0.000 0.360 24 W C -2.686 173.576 176.519 -0.430 0.000 1.128 24 W CA -3.077 53.704 57.345 -0.939 0.000 1.184 24 W CB -1.193 27.529 29.460 -1.229 0.000 1.415 24 W HN -0.356 nan 8.180 nan 0.000 0.604 25 P HA 0.173 nan 4.420 nan 0.000 0.272 25 P C -2.268 175.048 177.300 0.026 0.000 1.230 25 P CA -1.235 61.863 63.100 -0.004 0.000 0.788 25 P CB -0.203 31.524 31.700 0.044 0.000 0.949 26 P HA 0.125 nan 4.420 nan 0.000 0.267 26 P C -0.689 176.530 177.300 -0.136 0.000 1.205 26 P CA 0.610 63.689 63.100 -0.036 0.000 0.765 26 P CB 0.267 32.057 31.700 0.150 0.000 0.828 27 L N 4.581 125.553 121.223 -0.419 0.000 2.324 27 L HA 0.369 4.711 4.340 0.003 0.000 0.274 27 L C 1.706 178.367 176.870 -0.348 0.000 1.012 27 L CA -0.586 54.062 54.840 -0.319 0.000 0.859 27 L CB 1.317 43.124 42.059 -0.421 0.000 1.224 27 L HN 0.285 nan 8.230 nan 0.000 0.429 28 R N 1.152 121.623 120.500 -0.049 0.000 2.096 28 R HA -0.145 4.197 4.340 0.003 0.000 0.235 28 R C 1.131 177.527 176.300 0.159 0.000 1.127 28 R CA 1.556 57.732 56.100 0.125 0.000 0.968 28 R CB -0.118 30.276 30.300 0.157 0.000 0.861 28 R HN 0.607 nan 8.270 nan 0.000 0.440 29 N N 0.383 119.177 118.700 0.157 0.000 2.396 29 N HA -0.118 4.624 4.740 0.003 0.000 0.180 29 N C 1.610 177.297 175.510 0.294 0.000 1.028 29 N CA 0.587 53.777 53.050 0.233 0.000 0.893 29 N CB 0.049 38.692 38.487 0.260 0.000 0.967 29 N HN 0.157 nan 8.380 nan 0.000 0.440 30 E N 0.157 120.445 120.200 0.147 0.000 2.051 30 E HA -0.043 4.309 4.350 0.003 0.000 0.189 30 E C 1.274 178.043 176.600 0.280 0.000 0.979 30 E CA 0.692 57.164 56.400 0.119 0.000 0.803 30 E CB -0.095 29.393 29.700 -0.354 0.000 0.761 30 E HN 0.178 nan 8.360 nan 0.000 0.451 31 F N 2.054 122.106 119.950 0.170 0.000 2.065 31 F HA -0.217 4.311 4.527 0.001 0.000 0.298 31 F C 2.630 178.549 175.800 0.198 0.000 1.112 31 F CA 1.871 59.972 58.000 0.169 0.000 1.212 31 F CB -1.055 38.006 39.000 0.103 0.000 0.975 31 F HN 0.185 nan 8.300 nan 0.000 0.476 32 R N -0.448 120.275 120.500 0.372 0.000 2.152 32 R HA -0.236 4.106 4.340 0.003 0.000 0.232 32 R C 2.202 178.598 176.300 0.160 0.000 1.117 32 R CA 1.703 57.933 56.100 0.218 0.000 0.981 32 R CB -1.385 29.019 30.300 0.172 0.000 0.870 32 R HN 0.441 nan 8.270 nan 0.000 0.451 33 Y N 0.737 121.083 120.300 0.077 0.000 2.243 33 Y HA -0.083 4.469 4.550 0.002 0.000 0.293 33 Y C 1.918 177.763 175.900 -0.093 0.000 1.124 33 Y CA 1.017 59.069 58.100 -0.080 0.000 1.159 33 Y CB -0.419 37.908 38.460 -0.222 0.000 1.008 33 Y HN 0.065 nan 8.280 nan 0.000 0.527 34 F N 1.502 121.388 119.950 -0.108 0.000 2.102 34 F HA -0.221 4.307 4.527 0.002 0.000 0.298 34 F C 2.211 177.817 175.800 -0.324 0.000 1.105 34 F CA 2.063 59.916 58.000 -0.245 0.000 1.239 34 F CB -0.556 38.457 39.000 0.023 0.000 0.991 34 F HN 0.089 nan 8.300 nan 0.000 0.474 35 Q N 0.625 120.258 119.800 -0.278 0.000 2.020 35 Q HA -0.249 4.093 4.340 0.003 0.000 0.202 35 Q C 2.482 178.208 176.000 -0.457 0.000 0.982 35 Q CA 2.003 57.587 55.803 -0.366 0.000 0.838 35 Q CB -0.827 27.850 28.738 -0.100 0.000 0.899 35 Q HN 0.519 nan 8.270 nan 0.000 0.423 36 R N 0.005 120.293 120.500 -0.355 0.000 2.096 36 R HA -0.083 4.259 4.340 0.003 0.000 0.235 36 R C 2.182 178.196 176.300 -0.476 0.000 1.127 36 R CA 1.125 57.027 56.100 -0.330 0.000 0.968 36 R CB -0.010 30.167 30.300 -0.204 0.000 0.861 36 R HN 0.178 nan 8.270 nan 0.000 0.440 37 M N 0.670 119.833 119.600 -0.727 0.000 2.175 37 M HA -0.098 4.384 4.480 0.003 0.000 0.264 37 M C 2.300 177.878 176.300 -1.204 0.000 1.063 37 M CA 2.145 56.891 55.300 -0.923 0.000 1.119 37 M CB -0.712 31.122 32.600 -1.276 0.000 1.377 37 M HN 0.347 nan 8.290 nan 0.000 0.415 38 T N -3.359 110.381 114.554 -1.357 0.000 2.942 38 T HA -0.017 4.335 4.350 0.003 0.000 0.265 38 T C 1.679 175.978 174.700 -0.669 0.000 1.062 38 T CA 1.534 62.779 62.100 -1.424 0.000 1.139 38 T CB -0.537 67.531 68.868 -1.333 0.000 0.883 38 T HN 0.236 nan 8.240 nan 0.000 0.468 39 T N 2.109 116.373 114.554 -0.484 0.000 2.894 39 T HA 0.069 4.421 4.350 0.003 0.000 0.258 39 T C 0.849 175.458 174.700 -0.152 0.000 1.043 39 T CA 0.782 62.733 62.100 -0.248 0.000 1.141 39 T CB -0.564 68.180 68.868 -0.206 0.000 0.873 39 T HN 0.469 nan 8.240 nan 0.000 0.449 40 T N 2.981 117.435 114.554 -0.167 0.000 2.831 40 T HA 0.268 4.620 4.350 0.003 0.000 0.291 40 T C -0.051 174.642 174.700 -0.012 0.000 0.981 40 T CA 0.045 62.095 62.100 -0.083 0.000 1.174 40 T CB 0.341 69.158 68.868 -0.085 0.000 0.929 40 T HN 0.149 nan 8.240 nan 0.000 0.532 41 S N 1.393 117.093 115.700 -0.001 0.000 2.571 41 S HA 0.452 4.924 4.470 0.003 0.000 0.284 41 S C 0.590 175.197 174.600 0.011 0.000 1.128 41 S CA -0.853 57.361 58.200 0.022 0.000 0.970 41 S CB 1.080 64.292 63.200 0.020 0.000 1.039 41 S HN 0.688 nan 8.310 nan 0.000 0.485 42 S N 2.449 118.159 115.700 0.016 0.000 2.582 42 S HA 0.324 4.796 4.470 0.003 0.000 0.234 42 S C 0.070 174.674 174.600 0.007 0.000 0.961 42 S CA -0.404 57.800 58.200 0.008 0.000 0.953 42 S CB -0.259 62.946 63.200 0.008 0.000 0.800 42 S HN 0.503 nan 8.310 nan 0.000 0.471 43 V N 1.112 121.031 119.914 0.008 0.000 2.483 43 V HA 0.586 4.708 4.120 0.003 0.000 0.295 43 V C -0.129 175.967 176.094 0.003 0.000 1.035 43 V CA -0.813 61.490 62.300 0.007 0.000 0.896 43 V CB 1.414 33.243 31.823 0.010 0.000 0.986 43 V HN 0.166 nan 8.190 nan 0.000 0.447 44 E N 2.449 122.651 120.200 0.002 0.000 2.249 44 E HA 0.576 4.928 4.350 0.003 0.000 0.280 44 E C 0.948 177.548 176.600 -0.000 0.000 1.016 44 E CA 0.666 57.066 56.400 0.000 0.000 0.830 44 E CB 1.170 30.870 29.700 -0.000 0.000 1.081 44 E HN 1.056 nan 8.360 nan 0.000 0.395 45 G N 3.388 112.187 108.800 -0.001 0.000 2.148 45 G HA2 -0.291 3.671 3.960 0.003 0.000 0.254 45 G HA3 -0.291 3.671 3.960 0.003 0.000 0.254 45 G C -0.074 174.824 174.900 -0.003 0.000 0.981 45 G CA 0.803 45.901 45.100 -0.002 0.000 0.670 45 G HN 0.430 nan 8.290 nan 0.000 0.528 46 K N -0.693 119.706 120.400 -0.001 0.000 2.350 46 K HA 0.780 5.102 4.320 0.003 0.000 0.241 46 K C -0.105 176.495 176.600 0.001 0.000 0.994 46 K CA -0.845 55.442 56.287 -0.001 0.000 0.839 46 K CB 1.731 34.231 32.500 0.001 0.000 1.244 46 K HN 0.224 nan 8.250 nan 0.000 0.443 47 Q N 0.447 120.248 119.800 0.002 0.000 2.501 47 Q HA 0.339 4.681 4.340 0.003 0.000 0.288 47 Q C -1.192 174.823 176.000 0.025 0.000 1.051 47 Q CA -1.135 54.672 55.803 0.007 0.000 0.788 47 Q CB 2.088 30.823 28.738 -0.005 0.000 1.469 47 Q HN 0.435 nan 8.270 nan 0.000 0.416 48 N N 0.843 119.571 118.700 0.047 0.000 2.515 48 N HA 0.397 5.139 4.740 0.003 0.000 0.279 48 N C -1.119 174.445 175.510 0.091 0.000 1.164 48 N CA -0.417 52.695 53.050 0.103 0.000 0.982 48 N CB 0.782 39.387 38.487 0.196 0.000 1.170 48 N HN 0.364 nan 8.380 nan 0.000 0.474 49 L N 1.533 122.816 121.223 0.099 0.000 2.295 49 L HA 0.470 4.812 4.340 0.003 0.000 0.285 49 L C -0.724 176.235 176.870 0.149 0.000 1.035 49 L CA -0.836 54.055 54.840 0.085 0.000 0.806 49 L CB 1.187 43.257 42.059 0.018 0.000 1.214 49 L HN 0.335 nan 8.230 nan 0.000 0.426 50 V N 3.642 123.647 119.914 0.151 0.000 2.398 50 V HA 0.602 4.724 4.120 0.003 0.000 0.286 50 V C -0.050 176.131 176.094 0.145 0.000 1.026 50 V CA -0.593 61.816 62.300 0.182 0.000 0.868 50 V CB 1.031 32.959 31.823 0.175 0.000 0.982 50 V HN 0.671 nan 8.190 nan 0.000 0.443 51 I N 7.015 127.668 120.570 0.139 0.000 2.377 51 I HA 0.668 4.840 4.170 0.003 0.000 0.293 51 I C 0.116 176.276 176.117 0.071 0.000 0.987 51 I CA -0.428 60.918 61.300 0.076 0.000 1.185 51 I CB 1.673 39.697 38.000 0.040 0.000 1.341 51 I HN 0.828 nan 8.210 nan 0.000 0.455 52 M N 4.143 123.761 119.600 0.030 0.000 2.520 52 M HA 0.710 5.192 4.480 0.003 0.000 0.283 52 M C -0.587 175.695 176.300 -0.029 0.000 1.237 52 M CA -0.677 54.633 55.300 0.017 0.000 0.885 52 M CB 1.880 34.534 32.600 0.090 0.000 1.727 52 M HN 0.493 nan 8.290 nan 0.000 0.468 53 G N 0.956 109.731 108.800 -0.041 0.000 2.580 53 G HA2 0.268 4.230 3.960 0.003 0.000 0.278 53 G HA3 0.268 4.230 3.960 0.003 0.000 0.278 53 G C 0.292 175.180 174.900 -0.019 0.000 1.212 53 G CA -0.504 44.572 45.100 -0.039 0.000 0.939 53 G HN 1.006 nan 8.290 nan 0.000 0.513 54 K N -0.059 120.333 120.400 -0.013 0.000 2.032 54 K HA -0.148 4.174 4.320 0.003 0.000 0.209 54 K C 2.212 178.862 176.600 0.083 0.000 1.048 54 K CA 1.785 58.074 56.287 0.002 0.000 0.927 54 K CB -0.201 32.350 32.500 0.084 0.000 0.712 54 K HN 0.460 nan 8.250 nan 0.000 0.441 55 K N -0.086 120.376 120.400 0.104 0.000 2.148 55 K HA -0.075 4.247 4.320 0.003 0.000 0.204 55 K C 1.810 178.455 176.600 0.074 0.000 1.050 55 K CA 1.791 58.152 56.287 0.123 0.000 0.942 55 K CB 0.032 32.579 32.500 0.078 0.000 0.724 55 K HN 0.171 nan 8.250 nan 0.000 0.446 56 T N 0.307 114.881 114.554 0.034 0.000 2.812 56 T HA -0.157 4.195 4.350 0.003 0.000 0.264 56 T C 1.173 175.885 174.700 0.019 0.000 1.042 56 T CA 1.028 63.132 62.100 0.007 0.000 1.140 56 T CB -0.305 68.556 68.868 -0.012 0.000 0.870 56 T HN 0.474 nan 8.240 nan 0.000 0.445 57 W N 1.364 122.550 121.300 -0.191 0.000 2.358 57 W HA -0.107 4.556 4.660 0.006 0.000 0.303 57 W C 1.166 177.525 176.519 -0.266 0.000 1.208 57 W CA 0.829 57.999 57.345 -0.292 0.000 1.274 57 W CB -0.569 28.612 29.460 -0.464 0.000 1.138 57 W HN 0.302 nan 8.180 nan 0.000 0.515 58 F N 1.447 121.386 119.950 -0.018 0.000 2.748 58 F HA -0.140 4.389 4.527 0.002 0.000 0.299 58 F C 2.740 178.438 175.800 -0.169 0.000 1.154 58 F CA 1.135 59.048 58.000 -0.145 0.000 1.446 58 F CB -0.324 38.666 39.000 -0.016 0.000 1.112 58 F HN -0.125 nan 8.300 nan 0.000 0.584 59 S N 0.065 115.760 115.700 -0.009 0.000 2.527 59 S HA 0.076 4.548 4.470 0.003 0.000 0.222 59 S C 0.528 175.046 174.600 -0.138 0.000 0.985 59 S CA -0.071 58.088 58.200 -0.068 0.000 0.921 59 S CB -0.706 62.450 63.200 -0.074 0.000 0.772 59 S HN 0.201 nan 8.310 nan 0.000 0.529 60 I N 3.144 123.592 120.570 -0.203 0.000 2.395 60 I HA 0.338 4.510 4.170 0.003 0.000 0.289 60 I C -2.452 173.511 176.117 -0.256 0.000 1.023 60 I CA -2.730 58.413 61.300 -0.262 0.000 1.350 60 I CB 0.861 38.663 38.000 -0.329 0.000 1.409 60 I HN -0.002 nan 8.210 nan 0.000 0.507 61 P HA 0.003 nan 4.420 nan 0.000 0.267 61 P C 0.453 177.633 177.300 -0.200 0.000 1.205 61 P CA 0.019 63.011 63.100 -0.181 0.000 0.765 61 P CB 0.599 32.204 31.700 -0.158 0.000 0.828 62 E N 2.719 122.820 120.200 -0.166 0.000 2.233 62 E HA -0.287 4.065 4.350 0.003 0.000 0.199 62 E C 1.409 177.926 176.600 -0.137 0.000 1.004 62 E CA 1.574 57.879 56.400 -0.159 0.000 0.819 62 E CB 0.006 29.649 29.700 -0.095 0.000 0.738 62 E HN 0.384 nan 8.360 nan 0.000 0.478 63 K N -0.373 119.955 120.400 -0.121 0.000 2.365 63 K HA -0.047 4.275 4.320 0.003 0.000 0.199 63 K C 0.720 177.254 176.600 -0.110 0.000 1.045 63 K CA 1.471 57.700 56.287 -0.097 0.000 0.962 63 K CB 0.039 32.490 32.500 -0.081 0.000 0.759 63 K HN 0.046 nan 8.250 nan 0.000 0.469 64 N N -0.284 118.326 118.700 -0.151 0.000 2.187 64 N HA 0.142 4.884 4.740 0.003 0.000 0.212 64 N C -0.826 174.581 175.510 -0.172 0.000 1.152 64 N CA -0.346 52.612 53.050 -0.153 0.000 0.872 64 N CB 0.685 39.060 38.487 -0.187 0.000 1.025 64 N HN 0.021 nan 8.380 nan 0.000 0.514 65 R N 1.260 121.625 120.500 -0.226 0.000 2.494 65 R HA 0.403 4.745 4.340 0.003 0.000 0.305 65 R C -2.370 173.870 176.300 -0.101 0.000 0.959 65 R CA -1.628 54.293 56.100 -0.298 0.000 0.864 65 R CB 1.428 31.267 30.300 -0.768 0.000 1.159 65 R HN 0.050 nan 8.270 nan 0.000 0.446 66 P HA 0.101 nan 4.420 nan 0.000 0.276 66 P C -0.502 176.852 177.300 0.089 0.000 1.261 66 P CA -0.453 62.746 63.100 0.165 0.000 0.800 66 P CB 0.831 32.683 31.700 0.253 0.000 1.066 67 L N 1.225 122.536 121.223 0.147 0.000 2.485 67 L HA 0.120 4.462 4.340 0.003 0.000 0.279 67 L C 1.139 178.062 176.870 0.088 0.000 1.124 67 L CA -0.094 54.804 54.840 0.096 0.000 0.888 67 L CB -0.510 41.626 42.059 0.129 0.000 1.217 67 L HN 0.317 nan 8.230 nan 0.000 0.464 68 K N 2.537 122.963 120.400 0.044 0.000 2.489 68 K HA 0.106 4.428 4.320 0.003 0.000 0.278 68 K C 1.169 177.779 176.600 0.016 0.000 1.000 68 K CA 0.743 57.051 56.287 0.036 0.000 1.012 68 K CB 0.327 32.833 32.500 0.011 0.000 0.903 68 K HN 0.845 nan 8.250 nan 0.000 0.485 69 G N 2.310 111.125 108.800 0.025 0.000 2.179 69 G HA2 -0.323 3.639 3.960 0.003 0.000 0.257 69 G HA3 -0.323 3.639 3.960 0.003 0.000 0.257 69 G C -0.275 174.625 174.900 -0.000 0.000 1.010 69 G CA 0.351 45.454 45.100 0.004 0.000 0.736 69 G HN 0.579 nan 8.290 nan 0.000 0.513 70 R N -1.283 119.234 120.500 0.028 0.000 2.771 70 R HA 0.653 4.995 4.340 0.003 0.000 0.274 70 R C 0.030 176.373 176.300 0.072 0.000 0.987 70 R CA -1.053 55.070 56.100 0.039 0.000 0.908 70 R CB 1.507 31.828 30.300 0.035 0.000 1.213 70 R HN 0.162 nan 8.270 nan 0.000 0.468 71 I N 2.178 122.779 120.570 0.052 0.000 2.396 71 I HA 0.123 4.295 4.170 0.003 0.000 0.289 71 I C -0.121 176.148 176.117 0.252 0.000 1.056 71 I CA 0.009 61.336 61.300 0.045 0.000 1.365 71 I CB 0.563 38.571 38.000 0.014 0.000 1.407 71 I HN 0.348 nan 8.210 nan 0.000 0.509 72 N N 8.176 127.201 118.700 0.543 0.000 2.425 72 N HA 0.417 5.159 4.740 0.003 0.000 0.268 72 N C -1.029 174.592 175.510 0.186 0.000 0.991 72 N CA -0.493 52.740 53.050 0.304 0.000 0.931 72 N CB 2.427 41.067 38.487 0.254 0.000 1.130 72 N HN 0.444 nan 8.380 nan 0.000 0.493 73 L N 2.917 124.195 121.223 0.092 0.000 2.356 73 L HA 0.509 4.851 4.340 0.003 0.000 0.277 73 L C -1.103 175.706 176.870 -0.103 0.000 0.996 73 L CA -0.744 54.121 54.840 0.041 0.000 0.822 73 L CB 1.538 43.654 42.059 0.095 0.000 1.256 73 L HN 0.128 nan 8.230 nan 0.000 0.413 74 V N 5.514 125.301 119.914 -0.211 0.000 2.427 74 V HA 0.355 4.477 4.120 0.003 0.000 0.286 74 V C -0.257 175.751 176.094 -0.144 0.000 1.034 74 V CA -0.576 61.558 62.300 -0.276 0.000 0.893 74 V CB 1.674 33.175 31.823 -0.536 0.000 0.982 74 V HN 0.514 nan 8.190 nan 0.000 0.452 75 L N 4.580 125.743 121.223 -0.100 0.000 2.265 75 L HA 0.734 5.076 4.340 0.003 0.000 0.289 75 L C -0.032 176.808 176.870 -0.050 0.000 1.033 75 L CA 0.740 55.547 54.840 -0.056 0.000 0.814 75 L CB 1.171 43.205 42.059 -0.042 0.000 1.203 75 L HN 0.780 nan 8.230 nan 0.000 0.423 76 S N 3.484 119.163 115.700 -0.035 0.000 2.560 76 S HA 0.449 4.921 4.470 0.003 0.000 0.283 76 S C 0.396 174.993 174.600 -0.005 0.000 1.141 76 S CA -0.612 57.578 58.200 -0.017 0.000 0.902 76 S CB 1.036 64.225 63.200 -0.019 0.000 1.104 76 S HN 0.700 nan 8.310 nan 0.000 0.454 77 R N 1.522 122.026 120.500 0.006 0.000 2.265 77 R HA 0.269 4.612 4.340 0.003 0.000 0.194 77 R C 1.260 177.569 176.300 0.013 0.000 0.931 77 R CA 0.546 56.652 56.100 0.010 0.000 1.032 77 R CB 0.220 30.528 30.300 0.013 0.000 0.980 77 R HN 0.653 nan 8.270 nan 0.000 0.497 78 E N -0.095 120.117 120.200 0.019 0.000 2.340 78 E HA 0.097 4.449 4.350 0.003 0.000 0.198 78 E C -0.032 176.586 176.600 0.029 0.000 0.961 78 E CA -0.012 56.403 56.400 0.026 0.000 0.905 78 E CB 0.481 30.202 29.700 0.034 0.000 0.884 78 E HN 0.158 nan 8.360 nan 0.000 0.491 79 L N 1.770 123.010 121.223 0.028 0.000 2.452 79 L HA 0.096 4.438 4.340 0.003 0.000 0.267 79 L C 1.384 178.262 176.870 0.012 0.000 1.188 79 L CA -0.188 54.669 54.840 0.030 0.000 0.821 79 L CB 0.522 42.596 42.059 0.025 0.000 1.102 79 L HN -0.113 nan 8.230 nan 0.000 0.470 80 K N 1.450 121.857 120.400 0.013 0.000 2.352 80 K HA 0.115 4.437 4.320 0.003 0.000 0.194 80 K C 0.188 176.787 176.600 -0.003 0.000 1.038 80 K CA 0.445 56.736 56.287 0.007 0.000 1.023 80 K CB 0.415 32.921 32.500 0.010 0.000 0.840 80 K HN 0.719 nan 8.250 nan 0.000 0.519 81 E N 0.361 120.555 120.200 -0.010 0.000 2.409 81 E HA 0.222 4.575 4.350 0.003 0.000 0.280 81 E C -3.148 173.420 176.600 -0.053 0.000 1.079 81 E CA -1.762 54.621 56.400 -0.027 0.000 0.840 81 E CB 1.436 31.123 29.700 -0.022 0.000 1.309 81 E HN -0.289 nan 8.360 nan 0.000 0.447 82 P HA 0.224 nan 4.420 nan 0.000 0.264 82 P C -2.394 174.821 177.300 -0.142 0.000 1.193 82 P CA -0.762 62.242 63.100 -0.161 0.000 0.763 82 P CB -0.609 30.976 31.700 -0.193 0.000 0.810 83 P HA 0.037 nan 4.420 nan 0.000 0.269 83 P C -0.039 177.254 177.300 -0.011 0.000 1.215 83 P CA -0.104 62.975 63.100 -0.036 0.000 0.780 83 P CB 0.308 31.953 31.700 -0.092 0.000 0.898 84 Q N 1.218 121.084 119.800 0.110 0.000 2.283 84 Q HA 0.199 4.541 4.340 0.003 0.000 0.301 84 Q C 0.978 177.079 176.000 0.168 0.000 1.063 84 Q CA 1.146 57.003 55.803 0.090 0.000 0.952 84 Q CB -0.590 28.205 28.738 0.096 0.000 1.166 84 Q HN 0.831 nan 8.270 nan 0.000 0.381 85 G N 2.223 111.054 108.800 0.051 0.000 2.279 85 G HA2 -0.268 3.694 3.960 0.003 0.000 0.223 85 G HA3 -0.268 3.694 3.960 0.003 0.000 0.223 85 G C 0.087 174.895 174.900 -0.153 0.000 1.015 85 G CA -0.066 45.085 45.100 0.085 0.000 0.621 85 G HN 1.082 nan 8.290 nan 0.000 0.506 86 A N 0.160 122.763 122.820 -0.361 0.000 2.322 86 A HA 0.694 5.016 4.320 0.003 0.000 0.269 86 A C 1.048 178.244 177.584 -0.648 0.000 1.094 86 A CA 0.486 52.107 52.037 -0.693 0.000 0.807 86 A CB 0.271 18.709 19.000 -0.937 0.000 1.047 86 A HN 0.376 nan 8.150 nan 0.000 0.487 87 H N 0.580 119.491 119.070 -0.264 0.000 2.399 87 H HA 0.217 4.775 4.556 0.003 0.000 0.300 87 H C -0.512 174.283 175.328 -0.888 0.000 1.048 87 H CA 1.213 56.975 56.048 -0.477 0.000 1.370 87 H CB 0.121 29.777 29.762 -0.177 0.000 1.428 87 H HN 0.605 nan 8.280 nan 0.000 0.534 88 F N -0.612 119.321 119.950 -0.029 0.000 2.662 88 F HA 0.398 4.927 4.527 0.003 0.000 0.312 88 F C -0.854 174.863 175.800 -0.138 0.000 1.113 88 F CA -1.115 56.849 58.000 -0.060 0.000 0.951 88 F CB 2.165 41.152 39.000 -0.021 0.000 1.344 88 F HN -0.232 nan 8.300 nan 0.000 0.462 89 L N 1.082 122.349 121.223 0.073 0.000 2.408 89 L HA 0.852 5.194 4.340 0.003 0.000 0.268 89 L C -1.082 175.802 176.870 0.023 0.000 0.986 89 L CA 0.026 54.853 54.840 -0.021 0.000 0.820 89 L CB 2.050 44.074 42.059 -0.058 0.000 1.303 89 L HN 0.557 nan 8.230 nan 0.000 0.411 90 S N 2.973 118.672 115.700 -0.003 0.000 2.569 90 S HA 0.487 4.959 4.470 0.003 0.000 0.280 90 S C 0.320 174.915 174.600 -0.008 0.000 1.111 90 S CA -0.695 57.507 58.200 0.003 0.000 0.887 90 S CB 2.083 65.280 63.200 -0.004 0.000 1.095 90 S HN 0.761 nan 8.310 nan 0.000 0.476 91 R N 0.915 121.414 120.500 -0.001 0.000 2.240 91 R HA 0.165 4.507 4.340 0.003 0.000 0.203 91 R C 0.299 176.601 176.300 0.003 0.000 1.011 91 R CA 0.891 56.992 56.100 0.001 0.000 1.007 91 R CB 0.070 30.373 30.300 0.006 0.000 0.911 91 R HN 0.661 nan 8.270 nan 0.000 0.468 92 S N -1.847 113.855 115.700 0.003 0.000 2.625 92 S HA 0.166 4.638 4.470 0.003 0.000 0.271 92 S C 0.407 175.008 174.600 0.003 0.000 1.161 92 S CA -1.042 57.164 58.200 0.009 0.000 0.820 92 S CB 0.849 64.061 63.200 0.020 0.000 1.137 92 S HN 0.051 nan 8.310 nan 0.000 0.470 93 L N 0.668 121.894 121.223 0.005 0.000 2.046 93 L HA -0.125 4.217 4.340 0.003 0.000 0.208 93 L C 1.731 178.596 176.870 -0.009 0.000 1.077 93 L CA 2.038 56.865 54.840 -0.021 0.000 0.747 93 L CB -0.643 41.393 42.059 -0.038 0.000 0.896 93 L HN 0.788 nan 8.230 nan 0.000 0.432 94 D N 0.262 120.690 120.400 0.047 0.000 2.106 94 D HA -0.227 4.416 4.640 0.003 0.000 0.191 94 D C 1.699 178.019 176.300 0.033 0.000 0.997 94 D CA 1.750 55.796 54.000 0.077 0.000 0.834 94 D CB -0.169 40.677 40.800 0.077 0.000 0.956 94 D HN 0.410 nan 8.370 nan 0.000 0.448 95 D N 0.386 120.795 120.400 0.015 0.000 2.144 95 D HA -0.068 4.574 4.640 0.003 0.000 0.200 95 D C 1.990 178.276 176.300 -0.023 0.000 0.978 95 D CA 1.005 55.005 54.000 -0.001 0.000 0.833 95 D CB -0.333 40.467 40.800 0.000 0.000 0.961 95 D HN 0.140 nan 8.370 nan 0.000 0.470 96 A N 1.087 123.891 122.820 -0.028 0.000 1.851 96 A HA -0.168 4.154 4.320 0.003 0.000 0.216 96 A C 2.392 179.933 177.584 -0.072 0.000 1.195 96 A CA 1.129 53.133 52.037 -0.055 0.000 0.622 96 A CB -0.992 17.979 19.000 -0.049 0.000 0.831 96 A HN 0.200 nan 8.150 nan 0.000 0.444 97 L N -0.762 120.429 121.223 -0.052 0.000 1.990 97 L HA -0.289 4.053 4.340 0.003 0.000 0.213 97 L C 2.681 179.530 176.870 -0.035 0.000 1.072 97 L CA 2.137 56.952 54.840 -0.042 0.000 0.755 97 L CB -0.576 41.469 42.059 -0.024 0.000 0.889 97 L HN 0.411 nan 8.230 nan 0.000 0.432 98 K N -0.205 120.183 120.400 -0.019 0.000 2.089 98 K HA -0.272 4.050 4.320 0.003 0.000 0.210 98 K C 2.048 178.618 176.600 -0.049 0.000 1.048 98 K CA 1.761 58.035 56.287 -0.021 0.000 0.926 98 K CB -0.394 32.099 32.500 -0.011 0.000 0.714 98 K HN 0.111 nan 8.250 nan 0.000 0.448 99 L N 1.219 122.396 121.223 -0.076 0.000 2.127 99 L HA -0.123 4.219 4.340 0.003 0.000 0.211 99 L C 1.065 177.838 176.870 -0.162 0.000 1.089 99 L CA 1.774 56.537 54.840 -0.128 0.000 0.757 99 L CB -0.580 41.378 42.059 -0.169 0.000 0.899 99 L HN -0.043 nan 8.230 nan 0.000 0.434 100 T N 1.654 116.125 114.554 -0.138 0.000 4.492 100 T HA 0.072 4.424 4.350 0.003 0.000 0.222 100 T C 0.564 175.217 174.700 -0.079 0.000 0.836 100 T CA 0.509 62.536 62.100 -0.121 0.000 0.900 100 T CB -0.562 68.251 68.868 -0.091 0.000 1.399 100 T HN 0.550 nan 8.240 nan 0.000 0.877 101 E N -0.983 119.172 120.200 -0.075 0.000 1.741 101 E HA -0.020 4.332 4.350 0.003 0.000 0.200 101 E C 0.477 177.055 176.600 -0.038 0.000 0.960 101 E CA -0.134 56.238 56.400 -0.046 0.000 1.186 101 E CB 0.086 29.767 29.700 -0.031 0.000 3.975 101 E HN 0.457 nan 8.360 nan 0.000 0.827 102 Q N 1.956 121.729 119.800 -0.045 0.000 2.677 102 Q HA 0.179 4.521 4.340 0.003 0.000 0.187 102 Q C -1.676 174.311 176.000 -0.023 0.000 1.146 102 Q CA -0.990 54.797 55.803 -0.027 0.000 1.224 102 Q CB -0.610 28.114 28.738 -0.023 0.000 1.268 102 Q HN -0.184 nan 8.270 nan 0.000 0.674 103 P HA -0.227 nan 4.420 nan 0.000 0.205 103 P C -0.002 177.299 177.300 0.003 0.000 1.046 103 P CA 1.664 64.767 63.100 0.005 0.000 0.968 103 P CB -0.101 31.610 31.700 0.019 0.000 0.753 104 E N 0.795 121.007 120.200 0.021 0.000 2.194 104 E HA 0.181 4.533 4.350 0.003 0.000 0.284 104 E C 0.323 176.898 176.600 -0.041 0.000 1.035 104 E CA 0.074 56.488 56.400 0.023 0.000 0.836 104 E CB 0.641 30.392 29.700 0.085 0.000 1.070 104 E HN 0.301 nan 8.360 nan 0.000 0.401 105 L N 1.663 122.850 121.223 -0.060 0.000 1.584 105 L HA -0.170 4.173 4.340 0.003 0.000 0.502 105 L C 1.518 178.342 176.870 -0.077 0.000 0.751 105 L CA 0.643 55.416 54.840 -0.112 0.000 2.758 105 L CB -1.576 40.346 42.059 -0.229 0.000 0.988 105 L HN 0.537 nan 8.230 nan 0.000 0.642 106 A N 0.073 122.860 122.820 -0.055 0.000 2.021 106 A HA -0.033 4.290 4.320 0.003 0.000 0.216 106 A C 1.549 179.116 177.584 -0.028 0.000 1.163 106 A CA 1.937 53.950 52.037 -0.040 0.000 0.676 106 A CB -0.403 18.578 19.000 -0.032 0.000 0.818 106 A HN 0.539 nan 8.150 nan 0.000 0.453 107 N N 0.201 118.888 118.700 -0.023 0.000 2.422 107 N HA -0.067 4.675 4.740 0.003 0.000 0.181 107 N C 1.329 176.831 175.510 -0.014 0.000 1.080 107 N CA 1.332 54.374 53.050 -0.014 0.000 0.893 107 N CB -0.101 38.380 38.487 -0.009 0.000 0.973 107 N HN 0.651 nan 8.380 nan 0.000 0.456 108 K N -1.235 119.152 120.400 -0.021 0.000 2.412 108 K HA 0.203 4.525 4.320 0.003 0.000 0.202 108 K C -0.529 176.058 176.600 -0.021 0.000 1.102 108 K CA -0.086 56.190 56.287 -0.019 0.000 1.027 108 K CB 0.585 33.075 32.500 -0.015 0.000 0.931 108 K HN -0.144 nan 8.250 nan 0.000 0.557 109 V N 2.416 122.313 119.914 -0.029 0.000 2.472 109 V HA 0.082 4.204 4.120 0.003 0.000 0.290 109 V C 0.120 176.206 176.094 -0.012 0.000 1.037 109 V CA -0.554 61.732 62.300 -0.024 0.000 0.908 109 V CB 1.444 33.241 31.823 -0.042 0.000 0.985 109 V HN 0.250 nan 8.190 nan 0.000 0.454 110 D N 3.475 123.877 120.400 0.002 0.000 2.384 110 D HA 0.225 4.867 4.640 0.003 0.000 0.268 110 D C 0.600 176.902 176.300 0.002 0.000 1.288 110 D CA 0.468 54.474 54.000 0.011 0.000 1.013 110 D CB 0.246 41.061 40.800 0.026 0.000 0.919 110 D HN 0.426 nan 8.370 nan 0.000 0.270 111 M N 0.264 119.875 119.600 0.018 0.000 2.359 111 M HA 0.377 4.860 4.480 0.003 0.000 0.322 111 M C -0.647 175.613 176.300 -0.067 0.000 1.166 111 M CA -0.814 54.452 55.300 -0.057 0.000 1.067 111 M CB 2.389 34.937 32.600 -0.087 0.000 1.523 111 M HN -0.115 nan 8.290 nan 0.000 0.467 112 V N 1.049 120.842 119.914 -0.203 0.000 2.459 112 V HA 0.374 4.496 4.120 0.003 0.000 0.295 112 V C -1.486 174.456 176.094 -0.253 0.000 1.029 112 V CA -0.492 61.735 62.300 -0.122 0.000 0.874 112 V CB 1.368 33.138 31.823 -0.087 0.000 0.985 112 V HN 0.777 nan 8.190 nan 0.000 0.438 113 W N 4.728 126.028 121.300 0.001 0.000 2.600 113 W HA 0.683 5.346 4.660 0.006 0.000 0.325 113 W C -0.507 176.056 176.519 0.073 0.000 1.034 113 W CA -0.450 56.907 57.345 0.021 0.000 1.226 113 W CB 1.710 31.143 29.460 -0.045 0.000 1.379 113 W HN 0.368 nan 8.180 nan 0.000 0.466 114 I N 4.514 125.298 120.570 0.356 0.000 2.297 114 I HA 0.061 4.233 4.170 0.003 0.000 0.291 114 I C 1.050 177.410 176.117 0.404 0.000 1.033 114 I CA -0.324 61.150 61.300 0.290 0.000 1.253 114 I CB 1.001 39.146 38.000 0.243 0.000 1.396 114 I HN 0.447 nan 8.210 nan 0.000 0.476 115 V N 3.308 123.398 119.914 0.293 0.000 3.596 115 V HA 0.721 4.843 4.120 0.003 0.000 0.289 115 V C 0.610 176.758 176.094 0.091 0.000 1.336 115 V CA 0.418 62.916 62.300 0.330 0.000 1.137 115 V CB -0.714 31.372 31.823 0.438 0.000 0.966 115 V HN 0.936 nan 8.190 nan 0.000 0.428 116 G N -1.476 107.128 108.800 -0.328 0.000 2.334 116 G HA2 0.445 4.407 3.960 0.003 0.000 0.566 116 G HA3 0.445 4.407 3.960 0.003 0.000 0.566 116 G C -0.235 174.408 174.900 -0.428 0.000 1.413 116 G CA -0.239 44.435 45.100 -0.710 0.000 0.993 116 G HN 0.982 nan 8.290 nan 0.000 0.642 117 G N -0.968 107.628 108.800 -0.340 0.000 2.857 117 G HA2 0.671 4.634 3.960 0.003 0.000 0.217 117 G HA3 0.671 4.634 3.960 0.003 0.000 0.217 117 G C 1.548 176.357 174.900 -0.152 0.000 1.357 117 G CA 1.076 46.021 45.100 -0.259 0.000 1.033 117 G HN 1.649 nan 8.290 nan 0.000 0.571 118 S N 0.066 115.839 115.700 0.121 0.000 2.374 118 S HA -0.247 4.225 4.470 0.003 0.000 0.227 118 S C 2.569 177.257 174.600 0.146 0.000 1.037 118 S CA 2.155 60.501 58.200 0.243 0.000 1.024 118 S CB -0.675 62.646 63.200 0.201 0.000 0.861 118 S HN 0.900 nan 8.310 nan 0.000 0.456 119 S N 1.502 117.244 115.700 0.070 0.000 2.423 119 S HA -0.028 4.444 4.470 0.003 0.000 0.231 119 S C 1.842 176.464 174.600 0.037 0.000 1.014 119 S CA 0.925 59.156 58.200 0.052 0.000 0.965 119 S CB -0.663 62.561 63.200 0.040 0.000 0.785 119 S HN 0.342 nan 8.310 nan 0.000 0.495 120 V N 0.597 120.500 119.914 -0.018 0.000 2.379 120 V HA -0.095 4.027 4.120 0.003 0.000 0.245 120 V C 2.216 178.355 176.094 0.075 0.000 1.044 120 V CA 1.730 64.014 62.300 -0.027 0.000 1.036 120 V CB -1.205 30.547 31.823 -0.118 0.000 0.664 120 V HN 0.567 nan 8.190 nan 0.000 0.453 121 Y N 0.867 121.224 120.300 0.095 0.000 2.181 121 Y HA -0.184 4.368 4.550 0.003 0.000 0.288 121 Y C 2.688 178.592 175.900 0.006 0.000 1.146 121 Y CA 0.966 59.125 58.100 0.100 0.000 1.164 121 Y CB -0.124 38.448 38.460 0.186 0.000 0.982 121 Y HN 0.205 nan 8.280 nan 0.000 0.515 122 K N 0.622 121.109 120.400 0.145 0.000 2.001 122 K HA -0.206 4.116 4.320 0.003 0.000 0.208 122 K C 1.735 178.382 176.600 0.077 0.000 1.048 122 K CA 1.329 57.650 56.287 0.056 0.000 0.932 122 K CB -0.879 31.643 32.500 0.037 0.000 0.715 122 K HN 0.395 nan 8.250 nan 0.000 0.437 123 E N 0.798 121.047 120.200 0.081 0.000 2.086 123 E HA -0.248 4.105 4.350 0.003 0.000 0.205 123 E C 2.003 178.668 176.600 0.108 0.000 1.027 123 E CA 1.797 58.247 56.400 0.083 0.000 0.830 123 E CB -0.106 29.631 29.700 0.061 0.000 0.751 123 E HN 0.388 nan 8.360 nan 0.000 0.456 124 A N 0.562 123.443 122.820 0.101 0.000 1.898 124 A HA -0.152 4.170 4.320 0.003 0.000 0.216 124 A C 2.130 179.807 177.584 0.156 0.000 1.181 124 A CA 1.433 53.526 52.037 0.093 0.000 0.620 124 A CB -0.463 18.596 19.000 0.099 0.000 0.819 124 A HN 0.371 nan 8.150 nan 0.000 0.442 125 M N -0.263 119.430 119.600 0.154 0.000 2.539 125 M HA -0.114 4.368 4.480 0.003 0.000 0.261 125 M C 0.634 177.053 176.300 0.197 0.000 1.069 125 M CA 1.528 56.936 55.300 0.180 0.000 1.081 125 M CB -0.144 32.494 32.600 0.063 0.000 1.412 125 M HN 0.575 nan 8.290 nan 0.000 0.482 126 N N 0.030 118.820 118.700 0.149 0.000 2.610 126 N HA 0.069 4.811 4.740 0.003 0.000 0.307 126 N C -1.310 174.283 175.510 0.137 0.000 1.813 126 N CA -0.537 52.580 53.050 0.110 0.000 0.901 126 N CB 0.108 38.642 38.487 0.078 0.000 1.354 126 N HN 0.324 nan 8.380 nan 0.000 0.491 127 H N -0.083 119.013 119.070 0.042 0.000 2.667 127 H HA 0.508 5.066 4.556 0.004 0.000 0.353 127 H C -2.551 172.789 175.328 0.020 0.000 1.072 127 H CA -1.793 54.274 56.048 0.031 0.000 1.214 127 H CB 1.958 31.742 29.762 0.038 0.000 1.600 127 H HN 0.112 nan 8.280 nan 0.000 0.527 128 P HA 0.213 nan 4.420 nan 0.000 0.263 128 P C 0.294 177.609 177.300 0.025 0.000 1.175 128 P CA 1.200 64.231 63.100 -0.116 0.000 0.761 128 P CB 0.696 32.257 31.700 -0.232 0.000 0.794 129 G N 1.859 110.686 108.800 0.045 0.000 2.343 129 G HA2 -0.100 3.862 3.960 0.003 0.000 0.562 129 G HA3 -0.100 3.862 3.960 0.003 0.000 0.562 129 G C -1.459 173.505 174.900 0.106 0.000 1.269 129 G CA -0.719 44.437 45.100 0.094 0.000 1.011 129 G HN 0.818 nan 8.290 nan 0.000 0.498 130 H N -0.174 118.923 119.070 0.044 0.000 2.908 130 H HA 0.671 5.229 4.556 0.003 0.000 0.269 130 H C 0.050 175.410 175.328 0.054 0.000 1.303 130 H CA -0.320 55.751 56.048 0.038 0.000 1.341 130 H CB 0.400 30.179 29.762 0.028 0.000 1.519 130 H HN 0.643 nan 8.280 nan 0.000 0.505 131 L N 4.384 125.459 121.223 -0.247 0.000 2.322 131 L HA 0.454 4.796 4.340 0.003 0.000 0.279 131 L C -0.887 175.859 176.870 -0.205 0.000 1.036 131 L CA -0.479 54.273 54.840 -0.147 0.000 0.807 131 L CB 1.015 43.107 42.059 0.056 0.000 1.226 131 L HN 0.519 nan 8.230 nan 0.000 0.433 132 K N 4.280 124.601 120.400 -0.132 0.000 2.259 132 K HA 0.602 4.924 4.320 0.003 0.000 0.252 132 K C -1.628 174.986 176.600 0.023 0.000 0.936 132 K CA -0.840 55.378 56.287 -0.115 0.000 0.810 132 K CB 1.964 34.373 32.500 -0.152 0.000 1.143 132 K HN 0.328 nan 8.250 nan 0.000 0.427 133 L N 3.295 124.502 121.223 -0.027 0.000 2.343 133 L HA 0.422 4.764 4.340 0.003 0.000 0.278 133 L C -1.302 175.584 176.870 0.027 0.000 0.996 133 L CA -0.251 54.639 54.840 0.082 0.000 0.831 133 L CB 0.824 42.864 42.059 -0.032 0.000 1.232 133 L HN 0.460 nan 8.230 nan 0.000 0.413 134 F N 3.913 123.975 119.950 0.187 0.000 2.385 134 F HA 0.577 5.106 4.527 0.004 0.000 0.360 134 F C 0.070 175.997 175.800 0.211 0.000 1.122 134 F CA -0.725 57.428 58.000 0.255 0.000 1.090 134 F CB 1.408 40.628 39.000 0.367 0.000 1.150 134 F HN 0.020 nan 8.300 nan 0.000 0.472 135 V N 2.635 122.729 119.914 0.301 0.000 2.487 135 V HA 0.432 4.554 4.120 0.003 0.000 0.298 135 V C -0.245 175.965 176.094 0.194 0.000 1.028 135 V CA -0.798 61.592 62.300 0.149 0.000 0.860 135 V CB 1.959 33.833 31.823 0.085 0.000 0.991 135 V HN 0.692 nan 8.190 nan 0.000 0.427 136 T N 5.334 119.967 114.554 0.132 0.000 2.749 136 T HA 0.409 4.761 4.350 0.003 0.000 0.287 136 T C 0.060 174.703 174.700 -0.094 0.000 0.970 136 T CA -0.652 61.476 62.100 0.046 0.000 0.980 136 T CB 0.569 69.454 68.868 0.027 0.000 0.924 136 T HN 0.391 nan 8.240 nan 0.000 0.456 137 R N 3.562 124.002 120.500 -0.100 0.000 2.235 137 R HA 0.288 4.630 4.340 0.003 0.000 0.338 137 R C -0.057 176.158 176.300 -0.142 0.000 1.087 137 R CA -0.500 55.544 56.100 -0.094 0.000 0.948 137 R CB 0.288 30.563 30.300 -0.041 0.000 1.099 137 R HN 0.596 nan 8.270 nan 0.000 0.483 138 I N 4.806 125.240 120.570 -0.227 0.000 2.436 138 I HA 0.085 4.257 4.170 0.003 0.000 0.289 138 I C 1.069 177.138 176.117 -0.079 0.000 1.083 138 I CA 0.022 61.174 61.300 -0.247 0.000 1.372 138 I CB 0.460 38.143 38.000 -0.528 0.000 1.408 138 I HN 0.388 nan 8.210 nan 0.000 0.516 139 M N 7.057 126.630 119.600 -0.046 0.000 3.690 139 M HA 0.219 4.701 4.480 0.003 0.000 0.209 139 M C -0.194 176.079 176.300 -0.045 0.000 1.403 139 M CA 0.432 55.710 55.300 -0.037 0.000 1.621 139 M CB -0.376 32.196 32.600 -0.047 0.000 1.056 139 M HN 0.571 nan 8.290 nan 0.000 0.593 140 Q N -0.350 119.419 119.800 -0.052 0.000 2.594 140 Q HA 0.245 4.587 4.340 0.003 0.000 0.278 140 Q C -1.686 174.175 176.000 -0.232 0.000 0.961 140 Q CA -0.924 54.757 55.803 -0.203 0.000 0.844 140 Q CB 2.534 31.016 28.738 -0.426 0.000 1.475 140 Q HN 0.235 nan 8.270 nan 0.000 0.389 141 D N 0.818 121.033 120.400 -0.308 0.000 2.264 141 D HA 0.563 5.205 4.640 0.003 0.000 0.249 141 D C -1.068 175.010 176.300 -0.370 0.000 1.070 141 D CA 0.435 54.342 54.000 -0.155 0.000 0.912 141 D CB 0.656 41.413 40.800 -0.072 0.000 1.193 141 D HN 0.163 nan 8.370 nan 0.000 0.427 142 F N 0.195 120.224 119.950 0.133 0.000 2.591 142 F HA 0.188 4.717 4.527 0.004 0.000 0.309 142 F C 0.555 176.412 175.800 0.096 0.000 1.098 142 F CA -0.934 57.142 58.000 0.126 0.000 0.937 142 F CB 1.617 40.746 39.000 0.215 0.000 1.250 142 F HN 0.107 nan 8.300 nan 0.000 0.447 143 E N 1.661 122.008 120.200 0.245 0.000 2.366 143 E HA 0.432 4.784 4.350 0.003 0.000 0.266 143 E C -0.844 175.814 176.600 0.097 0.000 1.015 143 E CA 0.291 56.787 56.400 0.159 0.000 0.906 143 E CB 0.672 30.442 29.700 0.117 0.000 0.979 143 E HN 0.556 nan 8.360 nan 0.000 0.443 144 S N 2.092 117.836 115.700 0.074 0.000 2.627 144 S HA 0.209 4.681 4.470 0.003 0.000 0.283 144 S C -0.643 173.913 174.600 -0.073 0.000 1.127 144 S CA -0.827 57.290 58.200 -0.139 0.000 0.863 144 S CB 1.284 64.203 63.200 -0.469 0.000 1.121 144 S HN 0.715 nan 8.310 nan 0.000 0.479 145 D N -0.959 119.328 120.400 -0.189 0.000 2.520 145 D HA 0.168 4.810 4.640 0.003 0.000 0.223 145 D C -0.223 176.061 176.300 -0.026 0.000 1.186 145 D CA 0.108 54.121 54.000 0.023 0.000 0.821 145 D CB 0.257 41.078 40.800 0.034 0.000 1.072 145 D HN 0.365 nan 8.370 nan 0.000 0.518 146 T N -0.037 114.301 114.554 -0.360 0.000 2.886 146 T HA 0.620 4.972 4.350 0.003 0.000 0.292 146 T C -1.112 173.291 174.700 -0.495 0.000 1.012 146 T CA -0.513 61.474 62.100 -0.188 0.000 0.982 146 T CB 1.468 70.293 68.868 -0.072 0.000 1.018 146 T HN -0.066 nan 8.240 nan 0.000 0.451 147 F N 1.167 121.197 119.950 0.133 0.000 2.588 147 F HA 0.666 5.196 4.527 0.005 0.000 0.314 147 F C -0.515 175.435 175.800 0.249 0.000 1.069 147 F CA -1.393 56.713 58.000 0.176 0.000 0.931 147 F CB 1.545 40.618 39.000 0.122 0.000 1.260 147 F HN 0.560 nan 8.300 nan 0.000 0.465 148 F N 4.946 125.057 119.950 0.268 0.000 2.385 148 F HA 0.605 5.134 4.527 0.004 0.000 0.336 148 F C -2.220 173.659 175.800 0.131 0.000 1.100 148 F CA -2.552 55.548 58.000 0.166 0.000 1.116 148 F CB 0.818 39.831 39.000 0.023 0.000 1.166 148 F HN 0.155 nan 8.300 nan 0.000 0.511 149 P HA 0.087 nan 4.420 nan 0.000 0.274 149 P C -1.234 175.871 177.300 -0.325 0.000 1.231 149 P CA -0.226 62.702 63.100 -0.287 0.000 0.790 149 P CB 0.508 32.038 31.700 -0.283 0.000 0.951 150 E N 0.948 121.062 120.200 -0.144 0.000 2.467 150 E HA 0.076 4.428 4.350 0.003 0.000 0.264 150 E C -0.116 176.386 176.600 -0.163 0.000 1.020 150 E CA 0.165 56.509 56.400 -0.092 0.000 0.945 150 E CB 0.000 29.671 29.700 -0.049 0.000 0.942 150 E HN 0.368 nan 8.360 nan 0.000 0.449 151 I N 2.261 122.747 120.570 -0.138 0.000 2.312 151 I HA 0.020 4.192 4.170 0.003 0.000 0.290 151 I C -0.100 175.981 176.117 -0.061 0.000 1.008 151 I CA -0.392 60.783 61.300 -0.209 0.000 1.226 151 I CB 1.007 38.763 38.000 -0.407 0.000 1.371 151 I HN 0.441 nan 8.210 nan 0.000 0.468 152 D N 7.471 127.893 120.400 0.037 0.000 2.383 152 D HA 0.187 4.829 4.640 0.003 0.000 0.245 152 D C -0.102 176.304 176.300 0.177 0.000 1.263 152 D CA 0.049 54.110 54.000 0.102 0.000 0.936 152 D CB 0.342 41.203 40.800 0.103 0.000 1.053 152 D HN 0.307 nan 8.370 nan 0.000 0.507 153 L N 2.896 124.186 121.223 0.113 0.000 2.473 153 L HA 0.091 4.433 4.340 0.003 0.000 0.268 153 L C 0.690 177.629 176.870 0.116 0.000 1.215 153 L CA -0.196 54.730 54.840 0.144 0.000 0.823 153 L CB 0.287 42.417 42.059 0.118 0.000 1.099 153 L HN 0.533 nan 8.230 nan 0.000 0.483 154 E N 1.565 121.832 120.200 0.112 0.000 2.291 154 E HA -0.289 4.063 4.350 0.003 0.000 0.181 154 E C -0.015 176.607 176.600 0.036 0.000 1.480 154 E CA 0.914 57.352 56.400 0.062 0.000 0.674 154 E CB -0.679 29.049 29.700 0.045 0.000 1.108 154 E HN 0.562 nan 8.360 nan 0.000 0.357 155 K N -0.703 119.704 120.400 0.012 0.000 1.520 155 K HA 0.069 4.391 4.320 0.003 0.000 0.095 155 K C -1.239 175.208 176.600 -0.255 0.000 2.416 155 K CA 0.144 56.372 56.287 -0.099 0.000 1.084 155 K CB 0.084 32.539 32.500 -0.075 0.000 2.691 155 K HN 0.213 nan 8.250 nan 0.000 0.366 156 Y N 2.078 122.404 120.300 0.044 0.000 2.341 156 Y HA 0.477 5.029 4.550 0.004 0.000 0.338 156 Y C -0.524 175.461 175.900 0.143 0.000 0.965 156 Y CA -0.700 57.449 58.100 0.081 0.000 1.108 156 Y CB 1.971 40.470 38.460 0.065 0.000 1.180 156 Y HN -0.170 nan 8.280 nan 0.000 0.458 157 K N 3.608 124.177 120.400 0.281 0.000 2.185 157 K HA 0.391 4.713 4.320 0.003 0.000 0.269 157 K C -1.287 175.401 176.600 0.147 0.000 0.987 157 K CA -0.969 55.430 56.287 0.187 0.000 0.865 157 K CB 1.104 33.662 32.500 0.098 0.000 1.090 157 K HN 0.593 nan 8.250 nan 0.000 0.450 158 L N 5.099 126.333 121.223 0.018 0.000 2.319 158 L HA 0.222 4.564 4.340 0.003 0.000 0.280 158 L C -1.152 175.619 176.870 -0.165 0.000 1.099 158 L CA -0.196 54.465 54.840 -0.299 0.000 0.828 158 L CB 0.486 42.340 42.059 -0.341 0.000 1.150 158 L HN 0.469 nan 8.230 nan 0.000 0.442 159 L N 8.693 129.809 121.223 -0.177 0.000 2.278 159 L HA 0.380 4.722 4.340 0.003 0.000 0.287 159 L C -1.344 175.498 176.870 -0.048 0.000 1.072 159 L CA -1.313 53.492 54.840 -0.059 0.000 0.819 159 L CB 0.612 42.658 42.059 -0.022 0.000 1.176 159 L HN 0.543 nan 8.230 nan 0.000 0.435 160 P HA -0.115 nan 4.420 nan 0.000 0.219 160 P C -0.373 176.940 177.300 0.023 0.000 1.146 160 P CA 1.141 64.237 63.100 -0.006 0.000 0.808 160 P CB 0.260 31.963 31.700 0.005 0.000 0.779 161 E N -2.527 117.710 120.200 0.061 0.000 2.407 161 E HA 0.356 4.708 4.350 0.003 0.000 0.279 161 E C -1.607 175.113 176.600 0.200 0.000 1.012 161 E CA -0.900 55.563 56.400 0.105 0.000 0.800 161 E CB 1.408 31.148 29.700 0.067 0.000 1.276 161 E HN -0.040 nan 8.360 nan 0.000 0.452 162 Y N 0.495 120.837 120.300 0.069 0.000 2.474 162 Y HA 0.340 4.892 4.550 0.003 0.000 0.326 162 Y C -2.688 173.289 175.900 0.130 0.000 1.160 162 Y CA -1.436 56.727 58.100 0.106 0.000 1.056 162 Y CB 2.079 40.612 38.460 0.122 0.000 1.330 162 Y HN 0.393 nan 8.280 nan 0.000 0.447 163 P HA 0.177 nan 4.420 nan 0.000 0.265 163 P C 0.660 178.003 177.300 0.070 0.000 1.187 163 P CA 1.757 64.775 63.100 -0.137 0.000 0.766 163 P CB 0.718 32.273 31.700 -0.241 0.000 0.820 164 G N 1.193 110.048 108.800 0.091 0.000 2.189 164 G HA2 -0.214 3.749 3.960 0.003 0.000 0.267 164 G HA3 -0.214 3.749 3.960 0.003 0.000 0.267 164 G C -0.033 174.979 174.900 0.188 0.000 0.975 164 G CA 0.104 45.275 45.100 0.119 0.000 0.644 164 G HN 0.568 nan 8.290 nan 0.000 0.537 165 V N 1.991 122.052 119.914 0.244 0.000 2.347 165 V HA 0.504 4.626 4.120 0.003 0.000 0.280 165 V C 0.977 177.194 176.094 0.205 0.000 1.021 165 V CA -0.799 61.667 62.300 0.277 0.000 0.847 165 V CB 1.511 33.578 31.823 0.406 0.000 0.990 165 V HN 0.328 nan 8.190 nan 0.000 0.444 166 L N 4.199 125.543 121.223 0.201 0.000 2.453 166 L HA 0.131 4.473 4.340 0.003 0.000 0.272 166 L C 1.582 178.570 176.870 0.196 0.000 1.182 166 L CA 0.311 55.273 54.840 0.202 0.000 0.858 166 L CB 1.247 43.462 42.059 0.260 0.000 1.120 166 L HN 0.877 nan 8.230 nan 0.000 0.474 167 S N -0.477 115.288 115.700 0.109 0.000 2.524 167 S HA 0.013 4.486 4.470 0.003 0.000 0.216 167 S C 0.383 174.991 174.600 0.014 0.000 0.987 167 S CA -0.474 57.766 58.200 0.065 0.000 0.909 167 S CB -0.172 63.057 63.200 0.048 0.000 0.781 167 S HN 0.728 nan 8.310 nan 0.000 0.521 168 D N 1.675 122.074 120.400 -0.002 0.000 2.312 168 D HA 0.326 4.968 4.640 0.003 0.000 0.248 168 D C -0.126 176.093 176.300 -0.134 0.000 1.086 168 D CA -0.671 53.296 54.000 -0.055 0.000 0.948 168 D CB 1.254 42.026 40.800 -0.047 0.000 1.162 168 D HN 0.005 nan 8.370 nan 0.000 0.446 169 V N 1.412 121.233 119.914 -0.155 0.000 2.637 169 V HA 0.032 4.154 4.120 0.003 0.000 0.296 169 V C 0.585 176.486 176.094 -0.321 0.000 1.046 169 V CA -0.151 62.005 62.300 -0.240 0.000 1.066 169 V CB 0.718 32.432 31.823 -0.182 0.000 0.968 169 V HN 0.452 nan 8.190 nan 0.000 0.483 170 Q N 3.405 122.872 119.800 -0.555 0.000 2.241 170 Q HA 0.667 5.010 4.340 0.003 0.000 0.262 170 Q C -0.698 174.879 176.000 -0.705 0.000 1.014 170 Q CA -0.635 54.744 55.803 -0.707 0.000 0.885 170 Q CB 2.591 30.600 28.738 -1.214 0.000 1.311 170 Q HN 0.707 nan 8.270 nan 0.000 0.461 171 E N 0.816 120.714 120.200 -0.504 0.000 2.304 171 E HA 0.399 4.751 4.350 0.003 0.000 0.277 171 E C -1.472 175.073 176.600 -0.092 0.000 0.898 171 E CA -0.210 56.039 56.400 -0.252 0.000 0.764 171 E CB 2.255 31.869 29.700 -0.143 0.000 1.216 171 E HN 0.489 nan 8.360 nan 0.000 0.419 172 E N 2.224 122.443 120.200 0.032 0.000 2.307 172 E HA 0.179 4.531 4.350 0.003 0.000 0.280 172 E C -0.929 175.711 176.600 0.068 0.000 0.900 172 E CA -0.390 56.058 56.400 0.081 0.000 0.790 172 E CB 0.941 30.757 29.700 0.193 0.000 1.261 172 E HN 0.426 nan 8.360 nan 0.000 0.405 173 K N 1.810 122.238 120.400 0.047 0.000 3.281 173 K HA -0.234 4.088 4.320 0.003 0.000 0.295 173 K C 0.463 177.094 176.600 0.052 0.000 1.233 173 K CA 0.762 57.079 56.287 0.049 0.000 0.866 173 K CB -1.426 31.108 32.500 0.057 0.000 1.265 173 K HN 1.071 nan 8.250 nan 0.000 0.482 174 G N 0.579 109.400 108.800 0.036 0.000 2.198 174 G HA2 -0.295 3.667 3.960 0.003 0.000 0.260 174 G HA3 -0.295 3.667 3.960 0.003 0.000 0.260 174 G C 0.099 175.019 174.900 0.033 0.000 1.025 174 G CA 0.617 45.731 45.100 0.023 0.000 0.769 174 G HN 0.409 nan 8.290 nan 0.000 0.507 175 I N 0.086 120.691 120.570 0.059 0.000 2.377 175 I HA 0.368 4.540 4.170 0.003 0.000 0.293 175 I C 0.560 176.710 176.117 0.056 0.000 0.987 175 I CA -0.759 60.589 61.300 0.080 0.000 1.185 175 I CB 1.520 39.600 38.000 0.134 0.000 1.341 175 I HN -0.074 nan 8.210 nan 0.000 0.455 176 K N 5.891 126.291 120.400 -0.000 0.000 2.118 176 K HA 0.573 4.895 4.320 0.003 0.000 0.267 176 K C -1.354 175.225 176.600 -0.035 0.000 0.991 176 K CA -0.551 55.682 56.287 -0.091 0.000 0.916 176 K CB 1.691 34.124 32.500 -0.111 0.000 1.041 176 K HN 0.512 nan 8.250 nan 0.000 0.455 177 Y N -1.265 118.882 120.300 -0.256 0.000 2.609 177 Y HA 0.526 5.078 4.550 0.002 0.000 0.336 177 Y C -1.472 174.155 175.900 -0.455 0.000 1.129 177 Y CA -1.516 56.371 58.100 -0.356 0.000 1.040 177 Y CB 1.120 39.317 38.460 -0.438 0.000 1.310 177 Y HN 0.530 nan 8.280 nan 0.000 0.460 178 K N 0.867 121.088 120.400 -0.298 0.000 2.532 178 K HA 0.675 4.998 4.320 0.003 0.000 0.265 178 K C -2.153 174.181 176.600 -0.443 0.000 0.948 178 K CA -0.754 55.265 56.287 -0.447 0.000 0.842 178 K CB 2.088 34.446 32.500 -0.237 0.000 1.392 178 K HN 0.589 nan 8.250 nan 0.000 0.436 179 F N 1.414 121.328 119.950 -0.060 0.000 2.404 179 F HA 0.352 4.881 4.527 0.002 0.000 0.345 179 F C 0.187 175.981 175.800 -0.010 0.000 1.110 179 F CA -0.286 57.670 58.000 -0.074 0.000 1.130 179 F CB 1.333 40.215 39.000 -0.196 0.000 1.129 179 F HN 0.399 nan 8.300 nan 0.000 0.500 180 E N 2.196 122.518 120.200 0.203 0.000 2.293 180 E HA 0.601 4.954 4.350 0.003 0.000 0.270 180 E C -1.473 175.108 176.600 -0.032 0.000 0.879 180 E CA -0.997 55.427 56.400 0.041 0.000 0.756 180 E CB 3.195 32.918 29.700 0.037 0.000 1.208 180 E HN 0.262 nan 8.360 nan 0.000 0.428 181 V N 2.347 122.109 119.914 -0.253 0.000 2.540 181 V HA 0.470 4.592 4.120 0.003 0.000 0.302 181 V C -1.241 174.580 176.094 -0.455 0.000 1.035 181 V CA -0.854 61.193 62.300 -0.421 0.000 0.873 181 V CB 0.661 32.119 31.823 -0.609 0.000 0.992 181 V HN 0.573 nan 8.190 nan 0.000 0.428 182 Y N 1.675 121.823 120.300 -0.254 0.000 2.536 182 Y HA 0.751 5.303 4.550 0.003 0.000 0.347 182 Y C 0.086 175.947 175.900 -0.065 0.000 1.000 182 Y CA -0.851 57.196 58.100 -0.088 0.000 1.051 182 Y CB 2.084 40.518 38.460 -0.044 0.000 1.259 182 Y HN 0.753 nan 8.280 nan 0.000 0.468 183 E N 2.104 122.439 120.200 0.225 0.000 2.429 183 E HA 0.658 5.010 4.350 0.003 0.000 0.276 183 E C -1.854 174.813 176.600 0.112 0.000 0.953 183 E CA -0.980 55.480 56.400 0.101 0.000 0.787 183 E CB 2.953 32.664 29.700 0.018 0.000 1.307 183 E HN 0.706 nan 8.360 nan 0.000 0.458 184 K N 1.498 121.860 120.400 -0.063 0.000 2.533 184 K HA 0.536 4.858 4.320 0.003 0.000 0.284 184 K C -1.639 174.918 176.600 -0.073 0.000 1.025 184 K CA -0.916 55.272 56.287 -0.165 0.000 0.900 184 K CB 1.759 33.951 32.500 -0.514 0.000 1.519 184 K HN 0.342 nan 8.250 nan 0.000 0.432 185 N N 0.903 119.587 118.700 -0.026 0.000 2.839 185 N HA 0.258 5.001 4.740 0.003 0.000 0.258 185 N C -2.341 173.171 175.510 0.003 0.000 1.150 185 N CA -0.300 52.786 53.050 0.059 0.000 0.957 185 N CB 1.498 40.087 38.487 0.170 0.000 1.560 185 N HN 0.833 nan 8.380 nan 0.000 0.588 186 D N 0.000 120.398 120.400 -0.003 0.000 6.856 186 D HA 0.000 4.642 4.640 0.003 0.000 0.175 186 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 186 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683