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 3edh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATSRPERVW PDGVIPFVIG NFTGSQRAVF RQAMRHWEKH TcVTFLERTD DATA SEQUENCE EDSYIVFTYR PcGCCSYVGR RGGPQAISIX GKNcDKFGIV VHELGHVVGF DATA SEQUENCE WHEHTRPDRD RHVSIVRENI QPGQEYNFLK MQEVESLGET YDFDSIMHYA DATA SEQUENCE RNTFSRGXIF LDTIVPKGVK PPIGQRXXXT RLSKGDIAQA RKLYKXXcPA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.674 177.584 0.151 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 A N 0.664 123.550 122.820 0.110 0.000 2.450 2 A HA 0.596 3.617 4.320 -2.165 0.000 0.255 2 A C 0.803 178.548 177.584 0.267 0.000 1.096 2 A CA 0.809 53.027 52.037 0.301 0.000 0.778 2 A CB -0.026 19.134 19.000 0.267 0.000 1.031 2 A HN 1.362 nan 8.150 nan 0.000 0.494 3 T N 1.470 116.192 114.554 0.281 0.000 2.934 3 T HA 0.135 3.186 4.350 -2.165 0.000 0.306 3 T C 1.490 176.268 174.700 0.130 0.000 1.042 3 T CA 0.596 62.848 62.100 0.252 0.000 1.145 3 T CB 0.074 69.039 68.868 0.162 0.000 0.982 3 T HN 1.218 nan 8.240 nan 0.000 0.544 4 S N 4.403 120.165 115.700 0.104 0.000 2.558 4 S HA 0.166 3.337 4.470 -2.165 0.000 0.217 4 S C 0.651 175.264 174.600 0.023 0.000 0.975 4 S CA -0.326 57.902 58.200 0.046 0.000 0.912 4 S CB 0.145 63.362 63.200 0.029 0.000 0.776 4 S HN 0.578 nan 8.310 nan 0.000 0.526 5 R N 2.713 123.232 120.500 0.032 0.000 2.196 5 R HA 0.326 3.367 4.340 -2.165 0.000 0.340 5 R C -1.965 174.317 176.300 -0.029 0.000 1.043 5 R CA -2.537 53.567 56.100 0.008 0.000 0.883 5 R CB 0.355 30.674 30.300 0.031 0.000 1.078 5 R HN 0.222 nan 8.270 nan 0.000 0.462 6 P HA -0.171 nan 4.420 nan 0.000 0.220 6 P C 0.808 178.054 177.300 -0.089 0.000 1.148 6 P CA 1.045 64.103 63.100 -0.069 0.000 0.803 6 P CB 0.385 32.052 31.700 -0.055 0.000 0.782 7 E N 1.083 121.237 120.200 -0.076 0.000 2.338 7 E HA -0.160 2.891 4.350 -2.165 0.000 0.197 7 E C 1.683 178.191 176.600 -0.153 0.000 1.007 7 E CA 0.779 57.118 56.400 -0.101 0.000 0.849 7 E CB -0.672 28.981 29.700 -0.078 0.000 0.774 7 E HN 0.293 nan 8.360 nan 0.000 0.506 8 R N 0.752 121.176 120.500 -0.128 0.000 2.299 8 R HA 0.160 3.201 4.340 -2.165 0.000 0.197 8 R C 0.244 176.406 176.300 -0.230 0.000 0.971 8 R CA 0.072 56.072 56.100 -0.167 0.000 1.030 8 R CB 0.411 30.669 30.300 -0.070 0.000 0.932 8 R HN -0.028 nan 8.270 nan 0.000 0.477 9 V N 1.543 121.336 119.914 -0.201 0.000 2.432 9 V HA 0.029 2.850 4.120 -2.165 0.000 0.271 9 V C -0.196 175.849 176.094 -0.081 0.000 1.046 9 V CA -0.649 61.531 62.300 -0.199 0.000 0.945 9 V CB 0.394 32.003 31.823 -0.356 0.000 0.992 9 V HN 0.185 nan 8.190 nan 0.000 0.471 10 W N 6.873 128.237 121.300 0.106 0.000 2.489 10 W HA 0.252 3.600 4.660 -2.187 0.000 0.327 10 W C -1.960 174.619 176.519 0.100 0.000 1.436 10 W CA -1.756 55.643 57.345 0.090 0.000 1.315 10 W CB -0.554 28.936 29.460 0.050 0.000 1.373 10 W HN 0.378 nan 8.180 nan 0.000 0.557 11 P HA -0.141 nan 4.420 nan 0.000 0.262 11 P C 0.114 177.507 177.300 0.155 0.000 1.182 11 P CA 0.927 64.104 63.100 0.128 0.000 0.761 11 P CB 0.491 32.234 31.700 0.072 0.000 0.795 12 D N 2.537 123.015 120.400 0.131 0.000 3.077 12 D HA -0.201 3.139 4.640 -2.165 0.000 0.217 12 D C 1.110 177.483 176.300 0.121 0.000 1.162 12 D CA 1.886 55.952 54.000 0.110 0.000 0.943 12 D CB -1.685 39.153 40.800 0.065 0.000 1.122 12 D HN 0.780 nan 8.370 nan 0.000 0.413 13 G N -1.183 107.752 108.800 0.225 0.000 2.168 13 G HA2 -0.334 2.327 3.960 -2.165 0.000 0.263 13 G HA3 -0.334 2.327 3.960 -2.165 0.000 0.263 13 G C 0.352 175.150 174.900 -0.170 0.000 0.977 13 G CA 0.420 45.539 45.100 0.033 0.000 0.659 13 G HN 0.618 nan 8.290 nan 0.000 0.533 14 V N 1.598 121.486 119.914 -0.045 0.000 2.432 14 V HA 0.523 3.344 4.120 -2.165 0.000 0.271 14 V C 0.684 176.652 176.094 -0.209 0.000 1.046 14 V CA -0.156 62.067 62.300 -0.130 0.000 0.945 14 V CB 1.360 33.172 31.823 -0.019 0.000 0.992 14 V HN 0.303 nan 8.190 nan 0.000 0.471 15 I N 7.814 128.079 120.570 -0.509 0.000 2.437 15 I HA 0.351 3.222 4.170 -2.165 0.000 0.279 15 I C -2.523 173.426 176.117 -0.281 0.000 1.028 15 I CA -1.953 58.865 61.300 -0.804 0.000 1.142 15 I CB 1.924 39.108 38.000 -1.361 0.000 1.266 15 I HN 0.425 nan 8.210 nan 0.000 0.461 16 P HA 0.261 nan 4.420 nan 0.000 0.274 16 P C -0.971 176.444 177.300 0.190 0.000 1.231 16 P CA -0.001 63.127 63.100 0.047 0.000 0.790 16 P CB 0.482 32.208 31.700 0.044 0.000 0.951 17 F N -0.131 119.884 119.950 0.108 0.000 2.613 17 F HA 0.785 4.016 4.527 -2.160 0.000 0.310 17 F C -1.835 174.077 175.800 0.187 0.000 1.085 17 F CA -1.366 56.745 58.000 0.186 0.000 0.945 17 F CB 1.007 40.165 39.000 0.263 0.000 1.298 17 F HN 0.009 nan 8.300 nan 0.000 0.455 18 V N 3.391 123.549 119.914 0.406 0.000 2.656 18 V HA 0.455 3.276 4.120 -2.165 0.000 0.307 18 V C -0.323 176.108 176.094 0.562 0.000 1.051 18 V CA -0.812 61.677 62.300 0.315 0.000 0.893 18 V CB 2.030 34.013 31.823 0.267 0.000 0.999 18 V HN 0.746 nan 8.190 nan 0.000 0.426 19 I N 3.800 124.673 120.570 0.505 0.000 2.315 19 I HA 0.443 3.313 4.170 -2.165 0.000 0.291 19 I C 1.268 177.652 176.117 0.444 0.000 1.006 19 I CA 0.120 61.723 61.300 0.505 0.000 1.265 19 I CB 1.436 39.677 38.000 0.402 0.000 1.387 19 I HN 0.776 nan 8.210 nan 0.000 0.475 20 G N 3.596 112.715 108.800 0.531 0.000 2.913 20 G HA2 -0.102 2.559 3.960 -2.165 0.000 0.145 20 G HA3 -0.102 2.559 3.960 -2.165 0.000 0.145 20 G C 0.658 175.780 174.900 0.370 0.000 1.801 20 G CA 0.225 45.569 45.100 0.407 0.000 1.033 20 G HN 0.755 nan 8.290 nan 0.000 0.495 21 N N -2.073 116.483 118.700 -0.239 0.000 2.690 21 N HA -0.171 3.270 4.740 -2.165 0.000 0.249 21 N C -0.415 174.850 175.510 -0.409 0.000 1.125 21 N CA 0.828 53.611 53.050 -0.446 0.000 0.794 21 N CB -1.245 36.748 38.487 -0.823 0.000 1.152 21 N HN 0.280 nan 8.380 nan 0.000 0.571 22 F N -0.442 119.561 119.950 0.088 0.000 2.440 22 F HA 0.418 3.648 4.527 -2.163 0.000 0.328 22 F C 1.519 177.334 175.800 0.027 0.000 1.070 22 F CA -0.348 57.722 58.000 0.117 0.000 1.011 22 F CB 1.107 40.215 39.000 0.181 0.000 1.226 22 F HN -0.074 nan 8.300 nan 0.000 0.491 23 T N -1.541 113.146 114.554 0.222 0.000 2.849 23 T HA 0.315 3.366 4.350 -2.165 0.000 0.284 23 T C 1.269 175.983 174.700 0.022 0.000 1.004 23 T CA -0.268 61.882 62.100 0.084 0.000 1.021 23 T CB 1.329 70.227 68.868 0.050 0.000 1.013 23 T HN 0.724 nan 8.240 nan 0.000 0.527 24 G N 0.480 109.277 108.800 -0.005 0.000 2.442 24 G HA2 -0.178 2.483 3.960 -2.165 0.000 0.219 24 G HA3 -0.178 2.483 3.960 -2.165 0.000 0.219 24 G C 1.709 176.550 174.900 -0.099 0.000 1.141 24 G CA 0.806 45.882 45.100 -0.040 0.000 0.763 24 G HN 0.697 nan 8.290 nan 0.000 0.554 25 S N 0.291 115.936 115.700 -0.091 0.000 2.356 25 S HA -0.146 3.025 4.470 -2.165 0.000 0.223 25 S C 2.369 176.831 174.600 -0.231 0.000 1.032 25 S CA 1.452 59.578 58.200 -0.123 0.000 1.005 25 S CB -0.278 62.876 63.200 -0.077 0.000 0.867 25 S HN 0.538 nan 8.310 nan 0.000 0.449 26 Q N 0.518 120.158 119.800 -0.268 0.000 2.084 26 Q HA -0.045 2.995 4.340 -2.165 0.000 0.202 26 Q C 2.470 177.780 176.000 -1.150 0.000 0.978 26 Q CA 1.061 56.523 55.803 -0.568 0.000 0.844 26 Q CB -0.148 28.380 28.738 -0.350 0.000 0.898 26 Q HN 0.440 nan 8.270 nan 0.000 0.426 27 R N 0.132 120.178 120.500 -0.758 0.000 2.081 27 R HA -0.112 2.929 4.340 -2.165 0.000 0.235 27 R C 2.269 178.268 176.300 -0.502 0.000 1.131 27 R CA 1.162 56.858 56.100 -0.673 0.000 0.960 27 R CB -0.398 29.779 30.300 -0.204 0.000 0.856 27 R HN 0.200 nan 8.270 nan 0.000 0.436 28 A N 0.790 123.406 122.820 -0.341 0.000 1.933 28 A HA -0.101 2.919 4.320 -2.165 0.000 0.218 28 A C 2.355 179.804 177.584 -0.224 0.000 1.175 28 A CA 1.274 53.179 52.037 -0.219 0.000 0.628 28 A CB -0.413 18.497 19.000 -0.149 0.000 0.814 28 A HN 0.115 nan 8.150 nan 0.000 0.444 29 V N -0.723 119.007 119.914 -0.307 0.000 2.427 29 V HA -0.213 2.608 4.120 -2.165 0.000 0.248 29 V C 2.308 178.335 176.094 -0.112 0.000 1.051 29 V CA 1.784 63.983 62.300 -0.168 0.000 1.048 29 V CB -1.026 30.696 31.823 -0.168 0.000 0.666 29 V HN 0.547 nan 8.190 nan 0.000 0.456 30 F N 0.928 120.667 119.950 -0.351 0.000 2.102 30 F HA -0.095 3.135 4.527 -2.161 0.000 0.298 30 F C 2.540 178.020 175.800 -0.534 0.000 1.105 30 F CA 1.098 58.727 58.000 -0.618 0.000 1.239 30 F CB -1.160 37.099 39.000 -1.235 0.000 0.991 30 F HN 0.081 nan 8.300 nan 0.000 0.474 31 R N -0.004 120.348 120.500 -0.246 0.000 2.096 31 R HA -0.187 2.854 4.340 -2.165 0.000 0.235 31 R C 2.188 178.432 176.300 -0.094 0.000 1.127 31 R CA 1.316 57.286 56.100 -0.218 0.000 0.968 31 R CB -0.607 29.608 30.300 -0.142 0.000 0.861 31 R HN 0.404 nan 8.270 nan 0.000 0.440 32 Q N 0.522 120.316 119.800 -0.011 0.000 2.084 32 Q HA -0.145 2.896 4.340 -2.165 0.000 0.202 32 Q C 2.029 178.209 176.000 0.300 0.000 0.978 32 Q CA 1.627 57.507 55.803 0.127 0.000 0.844 32 Q CB -0.031 28.786 28.738 0.132 0.000 0.898 32 Q HN 0.381 nan 8.270 nan 0.000 0.426 33 A N 0.511 123.448 122.820 0.194 0.000 1.898 33 A HA -0.163 2.858 4.320 -2.165 0.000 0.216 33 A C 2.041 179.668 177.584 0.071 0.000 1.181 33 A CA 1.400 53.456 52.037 0.032 0.000 0.620 33 A CB -0.463 18.466 19.000 -0.118 0.000 0.819 33 A HN 0.431 nan 8.150 nan 0.000 0.442 34 M N -1.148 118.352 119.600 -0.166 0.000 2.132 34 M HA -0.134 3.047 4.480 -2.165 0.000 0.263 34 M C 2.366 178.691 176.300 0.041 0.000 1.065 34 M CA 1.390 56.434 55.300 -0.425 0.000 1.122 34 M CB -0.338 31.704 32.600 -0.931 0.000 1.365 34 M HN 0.342 nan 8.290 nan 0.000 0.411 35 R N -0.948 119.599 120.500 0.077 0.000 2.120 35 R HA -0.165 2.876 4.340 -2.165 0.000 0.234 35 R C 2.269 178.695 176.300 0.209 0.000 1.123 35 R CA 1.170 57.355 56.100 0.142 0.000 0.975 35 R CB -0.667 29.693 30.300 0.099 0.000 0.866 35 R HN 0.549 nan 8.270 nan 0.000 0.446 36 H N -0.471 118.710 119.070 0.185 0.000 2.321 36 H HA -0.183 3.067 4.556 -2.176 0.000 0.300 36 H C 1.639 177.065 175.328 0.164 0.000 1.087 36 H CA 1.795 57.964 56.048 0.201 0.000 1.319 36 H CB -0.087 29.851 29.762 0.293 0.000 1.379 36 H HN 0.265 nan 8.280 nan 0.000 0.501 37 W N 1.640 123.021 121.300 0.135 0.000 2.358 37 W HA -0.125 3.190 4.660 -2.240 0.000 0.303 37 W C 2.705 179.255 176.519 0.053 0.000 1.208 37 W CA 1.316 58.712 57.345 0.086 0.000 1.274 37 W CB -0.062 29.519 29.460 0.202 0.000 1.138 37 W HN 0.367 nan 8.180 nan 0.000 0.515 38 E N 0.288 120.680 120.200 0.319 0.000 2.110 38 E HA -0.237 2.813 4.350 -2.165 0.000 0.193 38 E C 1.990 178.608 176.600 0.030 0.000 0.988 38 E CA 1.584 58.083 56.400 0.165 0.000 0.804 38 E CB -0.338 29.462 29.700 0.167 0.000 0.745 38 E HN 0.407 nan 8.360 nan 0.000 0.458 39 K N -0.057 120.303 120.400 -0.066 0.000 2.366 39 K HA -0.087 2.934 4.320 -2.165 0.000 0.198 39 K C 1.014 177.395 176.600 -0.366 0.000 1.044 39 K CA 1.304 57.453 56.287 -0.231 0.000 0.973 39 K CB -0.009 32.309 32.500 -0.303 0.000 0.767 39 K HN 0.239 nan 8.250 nan 0.000 0.475 40 H N 0.311 119.321 119.070 -0.099 0.000 2.740 40 H HA 0.107 3.363 4.556 -2.165 0.000 0.265 40 H C 0.254 175.550 175.328 -0.054 0.000 0.978 40 H CA 0.635 56.609 56.048 -0.123 0.000 1.198 40 H CB 1.128 30.724 29.762 -0.277 0.000 1.467 40 H HN 0.392 nan 8.280 nan 0.000 0.511 41 T N -2.689 111.916 114.554 0.085 0.000 2.778 41 T HA 0.171 3.221 4.350 -2.165 0.000 0.293 41 T C 0.881 175.610 174.700 0.048 0.000 1.144 41 T CA -0.392 61.764 62.100 0.095 0.000 1.010 41 T CB 0.998 69.967 68.868 0.167 0.000 1.325 41 T HN 0.218 nan 8.240 nan 0.000 0.515 42 c N 1.208 119.824 118.600 0.028 0.000 2.673 42 c HA 0.632 3.903 4.570 -2.165 0.000 0.274 42 c C 1.013 175.045 174.090 -0.096 0.000 1.276 42 c CA -0.226 56.100 56.329 -0.005 0.000 1.701 42 c CB -2.089 40.443 42.510 0.035 0.000 1.836 42 c HN 0.833 nan 8.230 nan 0.000 0.596 43 V N 1.556 121.353 119.914 -0.196 0.000 2.811 43 V HA 0.687 3.508 4.120 -2.165 0.000 0.302 43 V C 0.084 175.996 176.094 -0.304 0.000 1.063 43 V CA 0.739 62.795 62.300 -0.406 0.000 1.088 43 V CB 0.701 32.110 31.823 -0.690 0.000 0.982 43 V HN 0.640 nan 8.190 nan 0.000 0.485 44 T N 1.584 115.889 114.554 -0.416 0.000 2.900 44 T HA 0.744 3.795 4.350 -2.165 0.000 0.295 44 T C -1.021 173.393 174.700 -0.477 0.000 1.044 44 T CA -0.418 61.521 62.100 -0.268 0.000 0.995 44 T CB 1.485 70.293 68.868 -0.099 0.000 1.072 44 T HN 0.517 nan 8.240 nan 0.000 0.473 45 F N 1.604 121.546 119.950 -0.015 0.000 2.458 45 F HA 0.733 3.950 4.527 -2.183 0.000 0.336 45 F C -0.370 175.581 175.800 0.252 0.000 1.114 45 F CA -1.180 56.866 58.000 0.077 0.000 0.987 45 F CB 1.921 40.916 39.000 -0.007 0.000 1.130 45 F HN 0.510 nan 8.300 nan 0.000 0.458 46 L N 3.695 125.160 121.223 0.404 0.000 2.385 46 L HA 0.488 3.528 4.340 -2.165 0.000 0.273 46 L C -0.481 176.299 176.870 -0.150 0.000 0.990 46 L CA -0.590 54.346 54.840 0.160 0.000 0.821 46 L CB 1.464 43.541 42.059 0.030 0.000 1.279 46 L HN 0.447 nan 8.230 nan 0.000 0.412 47 E N 4.573 124.562 120.200 -0.353 0.000 2.417 47 E HA 0.034 3.085 4.350 -2.165 0.000 0.261 47 E C -0.241 176.096 176.600 -0.437 0.000 1.000 47 E CA -0.115 55.842 56.400 -0.738 0.000 0.919 47 E CB 0.514 29.971 29.700 -0.405 0.000 0.955 47 E HN 0.401 nan 8.360 nan 0.000 0.455 48 R N 2.279 122.493 120.500 -0.476 0.000 2.590 48 R HA 0.024 3.064 4.340 -2.165 0.000 0.274 48 R C 0.665 176.793 176.300 -0.287 0.000 1.061 48 R CA 0.568 56.460 56.100 -0.347 0.000 1.081 48 R CB 0.540 30.549 30.300 -0.484 0.000 0.984 48 R HN 0.703 nan 8.270 nan 0.000 0.448 49 T N -0.723 113.697 114.554 -0.223 0.000 3.499 49 T HA 0.029 3.079 4.350 -2.165 0.000 0.227 49 T C 0.708 175.307 174.700 -0.168 0.000 0.946 49 T CA 0.297 62.298 62.100 -0.165 0.000 1.368 49 T CB -0.024 68.780 68.868 -0.107 0.000 1.227 49 T HN 0.657 nan 8.240 nan 0.000 0.398 50 D N 0.585 120.910 120.400 -0.125 0.000 2.563 50 D HA 0.229 3.570 4.640 -2.165 0.000 0.237 50 D C -0.362 175.901 176.300 -0.060 0.000 1.282 50 D CA -0.394 53.550 54.000 -0.093 0.000 0.816 50 D CB -0.417 40.352 40.800 -0.051 0.000 1.066 50 D HN 0.363 nan 8.370 nan 0.000 0.501 51 E N 0.664 120.820 120.200 -0.073 0.000 2.413 51 E HA 0.094 3.145 4.350 -2.165 0.000 0.263 51 E C 0.509 177.175 176.600 0.111 0.000 1.015 51 E CA 0.073 56.487 56.400 0.023 0.000 0.916 51 E CB 1.200 30.936 29.700 0.060 0.000 0.947 51 E HN 0.000 nan 8.360 nan 0.000 0.440 52 D N 0.860 121.341 120.400 0.135 0.000 2.123 52 D HA -0.058 3.283 4.640 -2.165 0.000 0.200 52 D C -0.276 176.181 176.300 0.262 0.000 0.976 52 D CA 0.864 54.964 54.000 0.166 0.000 0.831 52 D CB 0.399 41.243 40.800 0.074 0.000 0.974 52 D HN 0.244 nan 8.370 nan 0.000 0.469 53 S N -0.802 115.047 115.700 0.250 0.000 2.451 53 S HA 0.556 3.727 4.470 -2.165 0.000 0.301 53 S C -0.988 173.925 174.600 0.521 0.000 1.116 53 S CA -0.700 57.635 58.200 0.225 0.000 1.093 53 S CB 1.111 64.332 63.200 0.035 0.000 1.017 53 S HN 0.329 nan 8.310 nan 0.000 0.482 54 Y N -0.047 120.413 120.300 0.266 0.000 2.702 54 Y HA 0.635 3.886 4.550 -2.165 0.000 0.336 54 Y C -1.138 174.864 175.900 0.170 0.000 1.203 54 Y CA -1.729 56.505 58.100 0.222 0.000 1.072 54 Y CB 0.322 38.841 38.460 0.097 0.000 1.327 54 Y HN 0.637 nan 8.280 nan 0.000 0.456 55 I N 0.553 121.231 120.570 0.181 0.000 2.566 55 I HA 0.888 3.759 4.170 -2.165 0.000 0.303 55 I C -1.226 174.924 176.117 0.054 0.000 0.983 55 I CA -1.263 60.033 61.300 -0.007 0.000 1.235 55 I CB 1.890 39.791 38.000 -0.165 0.000 1.386 55 I HN 0.442 nan 8.210 nan 0.000 0.494 56 V N 5.176 125.039 119.914 -0.085 0.000 2.482 56 V HA 0.341 3.161 4.120 -2.165 0.000 0.295 56 V C -0.584 175.456 176.094 -0.089 0.000 1.026 56 V CA -0.335 61.995 62.300 0.050 0.000 0.856 56 V CB 1.230 33.114 31.823 0.103 0.000 1.001 56 V HN 0.541 nan 8.190 nan 0.000 0.424 57 F N 2.600 122.554 119.950 0.006 0.000 2.494 57 F HA 0.402 3.630 4.527 -2.165 0.000 0.369 57 F C 1.043 176.959 175.800 0.192 0.000 1.098 57 F CA 0.440 58.332 58.000 -0.181 0.000 1.154 57 F CB 0.710 39.292 39.000 -0.696 0.000 1.103 57 F HN 0.369 nan 8.300 nan 0.000 0.549 58 T N 3.950 118.719 114.554 0.358 0.000 2.809 58 T HA 0.147 3.198 4.350 -2.165 0.000 0.284 58 T C -1.027 173.945 174.700 0.454 0.000 0.992 58 T CA -0.567 61.758 62.100 0.374 0.000 0.957 58 T CB 0.455 69.426 68.868 0.171 0.000 0.942 58 T HN 0.353 nan 8.240 nan 0.000 0.439 59 Y N 4.466 124.856 120.300 0.151 0.000 2.605 59 Y HA 0.424 3.677 4.550 -2.161 0.000 0.336 59 Y C 0.534 176.455 175.900 0.034 0.000 1.111 59 Y CA 0.472 58.542 58.100 -0.050 0.000 1.422 59 Y CB 0.168 38.335 38.460 -0.489 0.000 1.193 59 Y HN 0.561 nan 8.280 nan 0.000 0.526 60 R N 5.067 125.432 120.500 -0.226 0.000 2.741 60 R HA 0.321 3.362 4.340 -2.165 0.000 0.276 60 R C -2.895 173.304 176.300 -0.168 0.000 1.028 60 R CA -2.003 54.035 56.100 -0.103 0.000 0.865 60 R CB 1.739 32.050 30.300 0.018 0.000 1.268 60 R HN 0.398 nan 8.270 nan 0.000 0.475 61 P HA 0.115 nan 4.420 nan 0.000 0.269 61 P C -0.509 176.781 177.300 -0.016 0.000 1.215 61 P CA -0.373 62.695 63.100 -0.052 0.000 0.780 61 P CB 0.405 32.102 31.700 -0.005 0.000 0.898 62 c N 2.001 120.598 118.600 -0.005 0.000 2.676 62 c HA 0.644 3.915 4.570 -2.165 0.000 0.416 62 c C 1.073 175.196 174.090 0.054 0.000 1.299 62 c CA 0.974 57.319 56.329 0.027 0.000 2.048 62 c CB -0.786 41.737 42.510 0.022 0.000 2.713 62 c HN 0.872 nan 8.230 nan 0.000 0.624 63 G N 1.354 110.202 108.800 0.081 0.000 2.301 63 G HA2 0.246 2.907 3.960 -2.165 0.000 0.290 63 G HA3 0.246 2.907 3.960 -2.165 0.000 0.290 63 G C -0.777 174.207 174.900 0.139 0.000 1.669 63 G CA -0.613 44.559 45.100 0.120 0.000 0.945 63 G HN 0.992 nan 8.290 nan 0.000 0.710 64 C N 0.483 119.901 119.300 0.196 0.000 2.641 64 C HA 0.502 3.663 4.460 -2.165 0.000 0.412 64 C C 1.047 176.118 174.990 0.134 0.000 1.312 64 C CA 0.646 59.782 59.018 0.197 0.000 1.838 64 C CB -1.468 26.454 27.740 0.303 0.000 2.682 64 C HN 0.876 nan 8.230 nan 0.000 0.627 65 C N 4.346 123.693 119.300 0.078 0.000 2.686 65 C HA 0.452 3.612 4.460 -2.165 0.000 0.318 65 C C 0.087 175.054 174.990 -0.038 0.000 1.160 65 C CA -0.653 58.371 59.018 0.011 0.000 1.396 65 C CB 1.203 28.932 27.740 -0.019 0.000 1.924 65 C HN 0.991 nan 8.230 nan 0.000 0.471 66 S N 1.245 116.891 115.700 -0.090 0.000 2.549 66 S HA 0.181 3.352 4.470 -2.165 0.000 0.283 66 S C -0.425 174.082 174.600 -0.155 0.000 1.320 66 S CA -0.095 58.059 58.200 -0.076 0.000 1.058 66 S CB 0.081 63.265 63.200 -0.027 0.000 0.882 66 S HN 0.619 nan 8.310 nan 0.000 0.498 67 Y N 2.868 123.066 120.300 -0.170 0.000 2.702 67 Y HA 0.097 3.350 4.550 -2.161 0.000 0.336 67 Y C 0.053 175.778 175.900 -0.292 0.000 1.235 67 Y CA 0.339 58.317 58.100 -0.204 0.000 1.492 67 Y CB 0.393 38.773 38.460 -0.134 0.000 1.308 67 Y HN 0.333 nan 8.280 nan 0.000 0.589 68 V N 6.924 126.328 119.914 -0.849 0.000 2.364 68 V HA 0.550 3.370 4.120 -2.165 0.000 0.272 68 V C 0.586 176.424 176.094 -0.428 0.000 1.036 68 V CA 0.224 62.050 62.300 -0.790 0.000 0.880 68 V CB 0.139 30.946 31.823 -1.693 0.000 0.991 68 V HN 1.202 nan 8.190 nan 0.000 0.460 69 G N 4.984 113.711 108.800 -0.121 0.000 2.693 69 G HA2 -0.227 2.433 3.960 -2.165 0.000 0.226 69 G HA3 -0.227 2.433 3.960 -2.165 0.000 0.226 69 G C -0.201 174.717 174.900 0.030 0.000 1.354 69 G CA -0.095 45.002 45.100 -0.004 0.000 0.873 69 G HN 0.908 nan 8.290 nan 0.000 0.562 70 R N 0.450 120.658 120.500 -0.488 0.000 2.248 70 R HA 0.433 3.473 4.340 -2.165 0.000 0.328 70 R C 1.646 177.639 176.300 -0.512 0.000 1.067 70 R CA 0.130 55.617 56.100 -1.022 0.000 0.924 70 R CB 0.458 29.714 30.300 -1.739 0.000 1.013 70 R HN 0.705 nan 8.270 nan 0.000 0.454 71 R N 3.211 123.343 120.500 -0.613 0.000 2.124 71 R HA -0.016 3.024 4.340 -2.165 0.000 0.215 71 R C 0.896 176.898 176.300 -0.496 0.000 1.145 71 R CA 2.003 57.566 56.100 -0.895 0.000 0.898 71 R CB -0.349 29.195 30.300 -1.260 0.000 0.790 71 R HN 0.913 nan 8.270 nan 0.000 0.458 72 G N -0.935 107.785 108.800 -0.135 0.000 2.148 72 G HA2 -0.110 2.551 3.960 -2.165 0.000 0.254 72 G HA3 -0.110 2.551 3.960 -2.165 0.000 0.254 72 G C 0.252 175.098 174.900 -0.091 0.000 0.981 72 G CA 0.524 45.566 45.100 -0.096 0.000 0.670 72 G HN 1.017 nan 8.290 nan 0.000 0.528 73 G N -1.392 107.342 108.800 -0.110 0.000 2.359 73 G HA2 0.591 3.252 3.960 -2.165 0.000 0.293 73 G HA3 0.591 3.252 3.960 -2.165 0.000 0.293 73 G C -3.116 171.609 174.900 -0.291 0.000 1.300 73 G CA 0.117 45.139 45.100 -0.130 0.000 0.888 73 G HN 0.624 nan 8.290 nan 0.000 0.541 74 P HA 0.306 nan 4.420 nan 0.000 0.272 74 P C -0.973 176.093 177.300 -0.390 0.000 1.230 74 P CA 0.111 62.747 63.100 -0.772 0.000 0.788 74 P CB 1.031 32.259 31.700 -0.786 0.000 0.949 75 Q N 0.269 119.884 119.800 -0.310 0.000 2.305 75 Q HA 0.731 3.772 4.340 -2.165 0.000 0.271 75 Q C -1.520 174.399 176.000 -0.134 0.000 1.046 75 Q CA -1.257 54.437 55.803 -0.182 0.000 0.798 75 Q CB 2.030 30.679 28.738 -0.148 0.000 1.286 75 Q HN 0.407 nan 8.270 nan 0.000 0.435 76 A N 4.033 126.797 122.820 -0.092 0.000 2.310 76 A HA 0.632 3.653 4.320 -2.165 0.000 0.299 76 A C -0.402 177.130 177.584 -0.086 0.000 1.147 76 A CA -0.795 51.197 52.037 -0.074 0.000 0.818 76 A CB 0.461 19.447 19.000 -0.024 0.000 1.096 76 A HN 0.789 nan 8.150 nan 0.000 0.495 77 I N 2.158 122.637 120.570 -0.153 0.000 2.330 77 I HA 0.167 3.038 4.170 -2.165 0.000 0.289 77 I C 0.157 176.246 176.117 -0.048 0.000 1.001 77 I CA -0.125 61.085 61.300 -0.150 0.000 1.193 77 I CB 1.640 39.425 38.000 -0.357 0.000 1.345 77 I HN 0.503 nan 8.210 nan 0.000 0.461 78 S N 7.037 122.745 115.700 0.014 0.000 2.474 78 S HA 0.505 3.676 4.470 -2.165 0.000 0.276 78 S C 0.066 174.716 174.600 0.082 0.000 1.227 78 S CA -0.314 57.921 58.200 0.058 0.000 1.050 78 S CB 0.404 63.633 63.200 0.048 0.000 0.939 78 S HN 0.309 nan 8.310 nan 0.000 0.490 82 K N -0.079 120.356 120.400 0.058 0.000 2.127 82 K HA -0.081 2.940 4.320 -2.165 0.000 0.208 82 K C 2.078 178.711 176.600 0.055 0.000 1.047 82 K CA 1.651 57.988 56.287 0.083 0.000 0.927 82 K CB -0.079 32.468 32.500 0.080 0.000 0.716 82 K HN 0.341 nan 8.250 nan 0.000 0.450 83 N N -0.319 118.399 118.700 0.031 0.000 2.573 83 N HA -0.089 3.352 4.740 -2.165 0.000 0.187 83 N C -0.229 175.296 175.510 0.026 0.000 1.107 83 N CA 1.150 54.212 53.050 0.021 0.000 0.918 83 N CB -0.013 38.478 38.487 0.006 0.000 0.966 83 N HN 0.414 nan 8.380 nan 0.000 0.448 84 c N -1.557 117.074 118.600 0.052 0.000 2.839 84 c HA 0.345 3.615 4.570 -2.165 0.000 0.252 84 c C 0.064 174.216 174.090 0.103 0.000 1.530 84 c CA -0.943 55.421 56.329 0.058 0.000 1.016 84 c CB -0.641 41.897 42.510 0.047 0.000 1.935 84 c HN 0.208 nan 8.230 nan 0.000 0.674 85 D N -0.421 120.047 120.400 0.113 0.000 2.520 85 D HA 0.128 3.469 4.640 -2.165 0.000 0.223 85 D C 0.380 176.753 176.300 0.122 0.000 1.186 85 D CA 0.028 54.124 54.000 0.161 0.000 0.821 85 D CB 0.077 40.984 40.800 0.179 0.000 1.072 85 D HN 0.605 nan 8.370 nan 0.000 0.518 86 K N 0.003 120.458 120.400 0.092 0.000 2.219 86 K HA 0.147 3.167 4.320 -2.165 0.000 0.258 86 K C 0.750 177.428 176.600 0.130 0.000 1.008 86 K CA -0.594 55.752 56.287 0.097 0.000 0.928 86 K CB 1.000 33.549 32.500 0.081 0.000 0.983 86 K HN -0.115 nan 8.250 nan 0.000 0.484 87 F N 1.691 121.638 119.950 -0.005 0.000 2.063 87 F HA -0.279 2.966 4.527 -2.136 0.000 0.298 87 F C 1.855 177.662 175.800 0.011 0.000 1.105 87 F CA 2.426 60.418 58.000 -0.013 0.000 1.215 87 F CB -0.533 38.429 39.000 -0.064 0.000 0.972 87 F HN 0.717 nan 8.300 nan 0.000 0.483 88 G N 0.270 109.078 108.800 0.014 0.000 2.422 88 G HA2 -0.179 2.482 3.960 -2.165 0.000 0.218 88 G HA3 -0.179 2.482 3.960 -2.165 0.000 0.218 88 G C 1.708 176.582 174.900 -0.043 0.000 1.140 88 G CA 1.048 46.092 45.100 -0.093 0.000 0.775 88 G HN 0.517 nan 8.290 nan 0.000 0.545 89 I N 0.490 121.066 120.570 0.010 0.000 2.252 89 I HA -0.127 2.744 4.170 -2.165 0.000 0.245 89 I C 2.681 178.852 176.117 0.090 0.000 1.102 89 I CA 0.418 61.746 61.300 0.046 0.000 1.385 89 I CB -0.226 37.797 38.000 0.038 0.000 1.064 89 I HN 0.009 nan 8.210 nan 0.000 0.414 90 V N 0.441 120.382 119.914 0.044 0.000 2.358 90 V HA -0.209 2.612 4.120 -2.165 0.000 0.246 90 V C 2.479 178.596 176.094 0.038 0.000 1.047 90 V CA 1.360 63.698 62.300 0.063 0.000 1.035 90 V CB -0.436 31.451 31.823 0.107 0.000 0.658 90 V HN 0.235 nan 8.190 nan 0.000 0.452 91 V N 0.117 119.979 119.914 -0.088 0.000 2.343 91 V HA -0.341 2.480 4.120 -2.165 0.000 0.247 91 V C 2.404 178.664 176.094 0.278 0.000 1.051 91 V CA 2.623 64.960 62.300 0.063 0.000 1.036 91 V CB -0.904 30.750 31.823 -0.281 0.000 0.654 91 V HN 0.759 nan 8.190 nan 0.000 0.451 92 H N 0.296 119.416 119.070 0.084 0.000 2.319 92 H HA -0.164 3.540 4.556 -1.421 0.000 0.299 92 H C 2.316 177.660 175.328 0.027 0.000 1.092 92 H CA 1.989 58.090 56.048 0.087 0.000 1.302 92 H CB 0.129 29.937 29.762 0.077 0.000 1.373 92 H HN 0.322 nan 8.280 nan 0.000 0.497 93 E N 0.521 120.851 120.200 0.216 0.000 2.106 93 E HA -0.121 2.930 4.350 -2.165 0.000 0.192 93 E C 2.493 179.083 176.600 -0.017 0.000 0.984 93 E CA 0.819 57.315 56.400 0.160 0.000 0.806 93 E CB -0.188 29.601 29.700 0.147 0.000 0.750 93 E HN 0.575 nan 8.360 nan 0.000 0.458 94 L N 0.098 121.289 121.223 -0.054 0.000 2.201 94 L HA -0.050 2.990 4.340 -2.165 0.000 0.212 94 L C 2.401 178.993 176.870 -0.464 0.000 1.105 94 L CA 0.943 55.626 54.840 -0.262 0.000 0.775 94 L CB -0.597 41.277 42.059 -0.309 0.000 0.913 94 L HN 0.159 nan 8.230 nan 0.000 0.440 95 G N -0.971 107.737 108.800 -0.153 0.000 2.418 95 G HA2 -0.252 2.409 3.960 -2.165 0.000 0.217 95 G HA3 -0.252 2.409 3.960 -2.165 0.000 0.217 95 G C 1.363 176.076 174.900 -0.312 0.000 1.158 95 G CA 0.476 45.486 45.100 -0.150 0.000 0.771 95 G HN 0.345 nan 8.290 nan 0.000 0.545 96 H N 0.185 119.120 119.070 -0.225 0.000 2.321 96 H HA -0.042 4.180 4.556 -0.558 0.000 0.300 96 H C 2.904 178.070 175.328 -0.269 0.000 1.087 96 H CA 1.289 57.168 56.048 -0.283 0.000 1.319 96 H CB -0.739 28.871 29.762 -0.255 0.000 1.379 96 H HN 0.171 nan 8.280 nan 0.000 0.501 97 V N 1.463 121.321 119.914 -0.093 0.000 2.324 97 V HA -0.217 2.603 4.120 -2.165 0.000 0.250 97 V C 2.867 178.972 176.094 0.019 0.000 1.060 97 V CA 1.819 64.106 62.300 -0.022 0.000 1.042 97 V CB -0.770 30.971 31.823 -0.138 0.000 0.650 97 V HN 0.423 nan 8.190 nan 0.000 0.450 98 V N -1.491 118.236 119.914 -0.311 0.000 3.041 98 V HA 0.392 3.213 4.120 -2.165 0.000 0.260 98 V C 1.410 177.453 176.094 -0.086 0.000 1.105 98 V CA 1.477 63.616 62.300 -0.269 0.000 1.125 98 V CB -0.133 31.231 31.823 -0.765 0.000 0.730 98 V HN 0.757 nan 8.190 nan 0.000 0.479 99 G N -0.970 107.702 108.800 -0.213 0.000 2.240 99 G HA2 -0.051 2.610 3.960 -2.165 0.000 0.181 99 G HA3 -0.051 2.610 3.960 -2.165 0.000 0.181 99 G C -0.575 174.293 174.900 -0.054 0.000 1.028 99 G CA -0.280 44.733 45.100 -0.145 0.000 0.760 99 G HN 0.299 nan 8.290 nan 0.000 0.508 100 F N 0.727 120.570 119.950 -0.178 0.000 2.415 100 F HA 0.740 3.896 4.527 -2.285 0.000 0.348 100 F C 0.672 176.335 175.800 -0.228 0.000 1.119 100 F CA -2.090 55.827 58.000 -0.139 0.000 1.069 100 F CB 0.512 39.464 39.000 -0.081 0.000 1.124 100 F HN 0.128 nan 8.300 nan 0.000 0.472 101 W N 1.582 122.950 121.300 0.114 0.000 2.030 101 W HA 0.315 3.702 4.660 -2.122 0.000 0.371 101 W C 0.391 176.867 176.519 -0.071 0.000 1.456 101 W CA -0.324 57.004 57.345 -0.029 0.000 1.570 101 W CB -0.068 29.321 29.460 -0.119 0.000 1.249 101 W HN 0.441 nan 8.180 nan 0.000 0.677 102 H N 0.830 120.042 119.070 0.236 0.000 2.928 102 H HA -0.062 3.181 4.556 -2.190 0.000 0.338 102 H C 1.080 176.277 175.328 -0.218 0.000 1.047 102 H CA 0.085 56.118 56.048 -0.025 0.000 1.435 102 H CB 0.888 30.537 29.762 -0.189 0.000 1.428 102 H HN 0.449 nan 8.280 nan 0.000 0.590 103 E N 1.811 121.943 120.200 -0.113 0.000 2.118 103 E HA -0.243 2.807 4.350 -2.165 0.000 0.195 103 E C 1.844 178.258 176.600 -0.311 0.000 0.992 103 E CA 1.611 57.814 56.400 -0.329 0.000 0.804 103 E CB -0.064 29.389 29.700 -0.412 0.000 0.741 103 E HN 0.765 nan 8.360 nan 0.000 0.458 104 H N -1.166 117.710 119.070 -0.323 0.000 2.561 104 H HA 0.008 3.258 4.556 -2.176 0.000 0.278 104 H C 1.295 176.629 175.328 0.010 0.000 1.014 104 H CA 1.582 57.581 56.048 -0.081 0.000 1.211 104 H CB -0.509 29.142 29.762 -0.184 0.000 1.365 104 H HN 0.251 nan 8.280 nan 0.000 0.594 105 T N -1.823 112.425 114.554 -0.509 0.000 3.086 105 T HA 0.177 3.228 4.350 -2.165 0.000 0.250 105 T C 0.804 175.408 174.700 -0.159 0.000 1.074 105 T CA -0.643 61.245 62.100 -0.353 0.000 0.988 105 T CB 0.037 68.657 68.868 -0.413 0.000 0.988 105 T HN 0.155 nan 8.240 nan 0.000 0.530 106 R N 2.119 122.578 120.500 -0.070 0.000 2.638 106 R HA 0.115 3.156 4.340 -2.165 0.000 0.268 106 R C -1.700 174.610 176.300 0.015 0.000 1.006 106 R CA -1.123 54.969 56.100 -0.013 0.000 1.088 106 R CB 0.130 30.466 30.300 0.060 0.000 0.950 106 R HN 0.127 nan 8.270 nan 0.000 0.419 107 P HA -0.160 nan 4.420 nan 0.000 0.221 107 P C 0.209 177.532 177.300 0.038 0.000 1.145 107 P CA 1.255 64.352 63.100 -0.004 0.000 0.795 107 P CB 0.122 31.809 31.700 -0.021 0.000 0.775 108 D N -0.700 119.753 120.400 0.087 0.000 2.325 108 D HA -0.043 3.298 4.640 -2.165 0.000 0.225 108 D C 1.480 177.888 176.300 0.179 0.000 1.096 108 D CA -0.010 54.063 54.000 0.123 0.000 0.844 108 D CB -0.496 40.407 40.800 0.171 0.000 0.925 108 D HN 0.132 nan 8.370 nan 0.000 0.513 109 R N 0.625 121.231 120.500 0.177 0.000 2.152 109 R HA -0.086 2.955 4.340 -2.165 0.000 0.232 109 R C 0.981 177.299 176.300 0.030 0.000 1.117 109 R CA 1.224 57.431 56.100 0.180 0.000 0.981 109 R CB -0.709 29.737 30.300 0.244 0.000 0.870 109 R HN -0.054 nan 8.270 nan 0.000 0.451 110 D N 0.821 121.230 120.400 0.015 0.000 2.310 110 D HA -0.078 3.262 4.640 -2.165 0.000 0.212 110 D C 1.535 177.773 176.300 -0.104 0.000 0.965 110 D CA 0.794 54.781 54.000 -0.022 0.000 0.879 110 D CB -0.096 40.700 40.800 -0.007 0.000 0.921 110 D HN 0.382 nan 8.370 nan 0.000 0.510 111 R N -0.677 119.691 120.500 -0.220 0.000 2.189 111 R HA -0.034 3.007 4.340 -2.165 0.000 0.218 111 R C 1.291 177.259 176.300 -0.552 0.000 1.074 111 R CA 0.862 56.707 56.100 -0.426 0.000 0.991 111 R CB 0.099 30.020 30.300 -0.631 0.000 0.883 111 R HN 0.375 nan 8.270 nan 0.000 0.457 112 H N -2.012 116.937 119.070 -0.202 0.000 2.594 112 H HA 0.145 3.405 4.556 -2.162 0.000 0.274 112 H C 0.025 175.308 175.328 -0.076 0.000 0.982 112 H CA 0.169 56.054 56.048 -0.270 0.000 1.228 112 H CB 0.997 30.129 29.762 -1.050 0.000 1.447 112 H HN -0.054 nan 8.280 nan 0.000 0.485 113 V N -1.602 118.316 119.914 0.008 0.000 2.876 113 V HA 0.562 3.383 4.120 -2.165 0.000 0.312 113 V C -0.172 175.978 176.094 0.093 0.000 1.085 113 V CA -1.133 61.251 62.300 0.139 0.000 0.945 113 V CB 2.233 34.222 31.823 0.277 0.000 1.017 113 V HN 0.079 nan 8.190 nan 0.000 0.428 114 S N 3.572 119.327 115.700 0.092 0.000 2.499 114 S HA 0.672 3.843 4.470 -2.165 0.000 0.279 114 S C -0.356 174.291 174.600 0.079 0.000 1.219 114 S CA -0.656 57.582 58.200 0.063 0.000 1.062 114 S CB 0.410 63.631 63.200 0.036 0.000 0.978 114 S HN 0.626 nan 8.310 nan 0.000 0.489 115 I N 5.825 126.430 120.570 0.058 0.000 2.304 115 I HA 0.239 3.110 4.170 -2.165 0.000 0.291 115 I C -0.142 175.939 176.117 -0.060 0.000 1.018 115 I CA -0.592 60.714 61.300 0.009 0.000 1.260 115 I CB 0.981 39.002 38.000 0.036 0.000 1.390 115 I HN 0.328 nan 8.210 nan 0.000 0.475 116 V N 8.339 128.192 119.914 -0.101 0.000 2.267 116 V HA 0.251 3.071 4.120 -2.165 0.000 0.254 116 V C 1.654 177.666 176.094 -0.136 0.000 1.144 116 V CA -0.432 61.817 62.300 -0.085 0.000 0.992 116 V CB -0.224 31.570 31.823 -0.049 0.000 1.199 116 V HN 0.674 nan 8.190 nan 0.000 0.493 117 R N 1.803 122.233 120.500 -0.116 0.000 2.120 117 R HA -0.164 2.876 4.340 -2.165 0.000 0.234 117 R C 1.728 177.973 176.300 -0.090 0.000 1.123 117 R CA 1.305 57.331 56.100 -0.124 0.000 0.975 117 R CB 0.090 30.346 30.300 -0.074 0.000 0.866 117 R HN 0.613 nan 8.270 nan 0.000 0.446 118 E N 0.352 120.516 120.200 -0.059 0.000 2.267 118 E HA -0.150 2.901 4.350 -2.165 0.000 0.197 118 E C 1.023 177.601 176.600 -0.037 0.000 0.998 118 E CA 0.990 57.368 56.400 -0.037 0.000 0.830 118 E CB -0.026 29.661 29.700 -0.023 0.000 0.751 118 E HN 0.275 nan 8.360 nan 0.000 0.491 119 N N -0.397 118.267 118.700 -0.059 0.000 2.205 119 N HA 0.129 3.570 4.740 -2.165 0.000 0.201 119 N C -0.181 175.298 175.510 -0.052 0.000 1.128 119 N CA 0.025 53.049 53.050 -0.043 0.000 0.867 119 N CB 0.563 39.030 38.487 -0.033 0.000 0.996 119 N HN 0.154 nan 8.380 nan 0.000 0.503 120 I N 1.838 122.349 120.570 -0.099 0.000 2.556 120 I HA -0.012 2.858 4.170 -2.165 0.000 0.284 120 I C 0.652 176.778 176.117 0.016 0.000 1.114 120 I CA -0.222 61.029 61.300 -0.080 0.000 1.418 120 I CB 0.474 38.355 38.000 -0.198 0.000 1.394 120 I HN -0.129 nan 8.210 nan 0.000 0.552 121 Q N 7.305 127.157 119.800 0.086 0.000 2.304 121 Q HA 0.013 3.054 4.340 -2.165 0.000 0.315 121 Q C -2.163 173.880 176.000 0.071 0.000 1.075 121 Q CA -1.315 54.542 55.803 0.090 0.000 0.988 121 Q CB -0.152 28.675 28.738 0.148 0.000 1.146 121 Q HN 0.319 nan 8.270 nan 0.000 0.383 122 P HA -0.099 nan 4.420 nan 0.000 0.261 122 P C 0.518 177.861 177.300 0.071 0.000 1.183 122 P CA 1.254 64.386 63.100 0.053 0.000 0.761 122 P CB 0.444 32.170 31.700 0.043 0.000 0.785 123 G N 2.708 111.558 108.800 0.082 0.000 2.175 123 G HA2 -0.225 2.436 3.960 -2.165 0.000 0.244 123 G HA3 -0.225 2.436 3.960 -2.165 0.000 0.244 123 G C 0.724 175.727 174.900 0.172 0.000 0.982 123 G CA -0.255 44.916 45.100 0.117 0.000 0.641 123 G HN 0.514 nan 8.290 nan 0.000 0.527 124 Q N -0.248 119.597 119.800 0.074 0.000 2.179 124 Q HA 0.269 3.310 4.340 -2.165 0.000 0.213 124 Q C 1.706 177.592 176.000 -0.189 0.000 0.833 124 Q CA 0.560 56.264 55.803 -0.165 0.000 0.990 124 Q CB 0.550 29.157 28.738 -0.218 0.000 1.132 124 Q HN 0.638 nan 8.270 nan 0.000 0.493 125 E N 0.201 120.432 120.200 0.051 0.000 2.153 125 E HA -0.199 2.851 4.350 -2.165 0.000 0.194 125 E C 1.554 178.240 176.600 0.143 0.000 0.988 125 E CA 1.338 57.825 56.400 0.145 0.000 0.811 125 E CB -0.585 29.185 29.700 0.116 0.000 0.746 125 E HN 0.566 nan 8.360 nan 0.000 0.466 126 Y N 0.541 120.890 120.300 0.081 0.000 2.315 126 Y HA -0.123 3.125 4.550 -2.170 0.000 0.288 126 Y C 1.387 177.309 175.900 0.036 0.000 1.154 126 Y CA 1.033 59.160 58.100 0.045 0.000 1.229 126 Y CB -0.694 37.763 38.460 -0.004 0.000 0.980 126 Y HN -0.034 nan 8.280 nan 0.000 0.540 127 N N 0.137 118.367 118.700 -0.783 0.000 2.453 127 N HA -0.117 3.323 4.740 -2.165 0.000 0.183 127 N C 0.451 175.758 175.510 -0.338 0.000 1.041 127 N CA 1.146 53.836 53.050 -0.600 0.000 0.900 127 N CB -0.335 37.580 38.487 -0.953 0.000 0.961 127 N HN 0.488 nan 8.380 nan 0.000 0.443 128 F N 0.564 120.563 119.950 0.081 0.000 2.695 128 F HA 0.295 3.534 4.527 -2.147 0.000 0.303 128 F C 0.815 176.685 175.800 0.117 0.000 1.091 128 F CA -0.372 57.748 58.000 0.200 0.000 1.300 128 F CB 0.059 39.133 39.000 0.124 0.000 1.071 128 F HN -0.196 nan 8.300 nan 0.000 0.578 129 L N 1.602 122.917 121.223 0.154 0.000 2.490 129 L HA 0.045 3.085 4.340 -2.165 0.000 0.274 129 L C 0.617 177.473 176.870 -0.023 0.000 1.201 129 L CA 0.073 54.954 54.840 0.069 0.000 0.869 129 L CB 0.323 42.405 42.059 0.037 0.000 1.123 129 L HN 0.036 nan 8.230 nan 0.000 0.484 130 K N 2.882 123.266 120.400 -0.027 0.000 2.295 130 K HA 0.178 3.199 4.320 -2.165 0.000 0.270 130 K C 0.342 176.842 176.600 -0.168 0.000 1.011 130 K CA -0.741 55.492 56.287 -0.090 0.000 0.953 130 K CB 0.696 33.169 32.500 -0.045 0.000 0.956 130 K HN 0.407 nan 8.250 nan 0.000 0.477 131 M N 1.401 120.850 119.600 -0.251 0.000 1.727 131 M HA -0.075 3.106 4.480 -2.165 0.000 0.109 131 M C 1.213 177.383 176.300 -0.217 0.000 0.997 131 M CA 0.872 55.963 55.300 -0.347 0.000 0.733 131 M CB -0.854 31.461 32.600 -0.475 0.000 0.720 131 M HN 0.560 nan 8.290 nan 0.000 0.384 132 Q N 0.073 119.841 119.800 -0.053 0.000 1.928 132 Q HA -0.251 2.790 4.340 -2.165 0.000 0.179 132 Q C 0.938 176.913 176.000 -0.042 0.000 0.776 132 Q CA 2.146 57.925 55.803 -0.040 0.000 1.502 132 Q CB -0.715 28.000 28.738 -0.037 0.000 2.151 132 Q HN 0.449 nan 8.270 nan 0.000 0.583 133 E N -1.099 119.056 120.200 -0.076 0.000 2.452 133 E HA 0.158 3.209 4.350 -2.165 0.000 0.197 133 E C -0.170 176.414 176.600 -0.027 0.000 1.022 133 E CA 0.259 56.612 56.400 -0.080 0.000 0.890 133 E CB 0.807 30.376 29.700 -0.219 0.000 0.918 133 E HN 0.113 nan 8.360 nan 0.000 0.496 134 V N 1.456 121.352 119.914 -0.030 0.000 2.709 134 V HA 0.334 3.155 4.120 -2.165 0.000 0.308 134 V C -0.896 175.210 176.094 0.020 0.000 1.062 134 V CA -0.861 61.451 62.300 0.021 0.000 0.901 134 V CB 2.518 34.330 31.823 -0.018 0.000 1.003 134 V HN -0.067 nan 8.190 nan 0.000 0.425 135 E N 2.143 122.368 120.200 0.042 0.000 2.283 135 E HA 0.427 3.478 4.350 -2.165 0.000 0.258 135 E C 0.011 176.631 176.600 0.034 0.000 0.893 135 E CA -0.245 56.172 56.400 0.028 0.000 0.798 135 E CB 1.879 31.594 29.700 0.025 0.000 1.242 135 E HN 0.438 nan 8.360 nan 0.000 0.414 136 S N 4.056 119.766 115.700 0.017 0.000 2.607 136 S HA 0.098 3.269 4.470 -2.165 0.000 0.224 136 S C 0.765 175.371 174.600 0.010 0.000 0.969 136 S CA 0.173 58.374 58.200 0.001 0.000 0.927 136 S CB -0.573 62.615 63.200 -0.019 0.000 0.772 136 S HN 0.685 nan 8.310 nan 0.000 0.533 137 L N -0.191 121.046 121.223 0.023 0.000 3.865 137 L HA -0.262 2.779 4.340 -2.165 0.000 0.408 137 L C 1.055 177.939 176.870 0.022 0.000 1.209 137 L CA 0.020 54.877 54.840 0.028 0.000 0.940 137 L CB -2.377 39.710 42.059 0.047 0.000 1.971 137 L HN 0.448 nan 8.230 nan 0.000 0.899 138 G N -1.727 107.083 108.800 0.017 0.000 2.184 138 G HA2 -0.252 2.409 3.960 -2.165 0.000 0.264 138 G HA3 -0.252 2.409 3.960 -2.165 0.000 0.264 138 G C 0.193 175.099 174.900 0.011 0.000 0.975 138 G CA 0.529 45.639 45.100 0.017 0.000 0.642 138 G HN 0.438 nan 8.290 nan 0.000 0.536 139 E N 1.646 121.844 120.200 -0.003 0.000 2.249 139 E HA 0.437 3.488 4.350 -2.165 0.000 0.280 139 E C 1.038 177.610 176.600 -0.046 0.000 1.016 139 E CA 0.379 56.765 56.400 -0.024 0.000 0.830 139 E CB 1.132 30.806 29.700 -0.042 0.000 1.081 139 E HN 0.511 nan 8.360 nan 0.000 0.395 140 T N 0.103 114.629 114.554 -0.045 0.000 2.898 140 T HA 0.057 3.108 4.350 -2.165 0.000 0.301 140 T C 0.379 174.978 174.700 -0.170 0.000 1.049 140 T CA -0.553 61.508 62.100 -0.065 0.000 1.095 140 T CB 0.276 69.133 68.868 -0.019 0.000 0.976 140 T HN 0.343 nan 8.240 nan 0.000 0.539 141 Y N 1.635 121.658 120.300 -0.461 0.000 2.805 141 Y HA 0.153 3.414 4.550 -2.148 0.000 0.331 141 Y C 0.314 175.873 175.900 -0.568 0.000 1.241 141 Y CA 0.169 57.884 58.100 -0.643 0.000 1.546 141 Y CB 0.203 37.871 38.460 -1.320 0.000 1.248 141 Y HN 0.777 nan 8.280 nan 0.000 0.559 142 D N 6.015 126.016 120.400 -0.665 0.000 2.460 142 D HA 0.119 3.459 4.640 -2.165 0.000 0.232 142 D C 0.056 176.189 176.300 -0.279 0.000 1.079 142 D CA -0.326 53.464 54.000 -0.351 0.000 0.864 142 D CB -0.078 40.569 40.800 -0.255 0.000 1.048 142 D HN 0.522 nan 8.370 nan 0.000 0.523 143 F N 0.954 120.921 119.950 0.028 0.000 2.269 143 F HA -0.073 3.157 4.527 -2.163 0.000 0.301 143 F C 1.861 177.595 175.800 -0.110 0.000 1.082 143 F CA 0.580 58.535 58.000 -0.075 0.000 1.360 143 F CB 0.197 39.175 39.000 -0.037 0.000 1.041 143 F HN 0.306 nan 8.300 nan 0.000 0.512 144 D N -0.251 120.222 120.400 0.122 0.000 2.349 144 D HA -0.028 3.313 4.640 -2.165 0.000 0.224 144 D C 0.960 177.297 176.300 0.062 0.000 1.029 144 D CA 0.314 54.360 54.000 0.077 0.000 0.879 144 D CB -0.174 40.661 40.800 0.059 0.000 0.906 144 D HN 0.016 nan 8.370 nan 0.000 0.528 145 S N 0.482 116.213 115.700 0.051 0.000 2.558 145 S HA -0.035 3.136 4.470 -2.165 0.000 0.288 145 S C 1.360 176.035 174.600 0.125 0.000 1.318 145 S CA -0.524 57.702 58.200 0.043 0.000 1.056 145 S CB 0.532 63.714 63.200 -0.029 0.000 0.853 145 S HN 0.075 nan 8.310 nan 0.000 0.505 146 I N 4.456 125.097 120.570 0.118 0.000 2.850 146 I HA -0.072 2.799 4.170 -2.165 0.000 0.266 146 I C 1.412 177.719 176.117 0.318 0.000 1.257 146 I CA 1.278 62.691 61.300 0.188 0.000 1.465 146 I CB -0.018 38.072 38.000 0.150 0.000 1.091 146 I HN 0.643 nan 8.210 nan 0.000 0.467 147 M N -0.826 118.905 119.600 0.218 0.000 2.494 147 M HA 0.153 3.334 4.480 -2.165 0.000 0.232 147 M C 0.446 176.922 176.300 0.294 0.000 1.137 147 M CA 0.340 55.777 55.300 0.227 0.000 1.012 147 M CB -1.351 31.268 32.600 0.033 0.000 1.567 147 M HN 0.077 nan 8.290 nan 0.000 0.486 148 H N 0.256 119.449 119.070 0.206 0.000 2.527 148 H HA 0.208 3.466 4.556 -2.163 0.000 0.321 148 H C -0.815 174.683 175.328 0.282 0.000 1.087 148 H CA -0.330 55.837 56.048 0.198 0.000 1.337 148 H CB 0.808 30.657 29.762 0.144 0.000 1.440 148 H HN -0.037 nan 8.280 nan 0.000 0.490 149 Y N 1.453 121.815 120.300 0.103 0.000 2.426 149 Y HA 0.144 3.382 4.550 -2.186 0.000 0.344 149 Y C 1.049 177.082 175.900 0.222 0.000 1.256 149 Y CA -0.366 57.762 58.100 0.047 0.000 1.451 149 Y CB 0.183 38.536 38.460 -0.177 0.000 1.342 149 Y HN 0.666 nan 8.280 nan 0.000 0.600 150 A N 3.421 126.355 122.820 0.189 0.000 2.310 150 A HA 0.221 3.241 4.320 -2.165 0.000 0.260 150 A C 1.467 179.140 177.584 0.149 0.000 1.112 150 A CA -0.073 52.040 52.037 0.126 0.000 0.804 150 A CB 0.199 19.199 19.000 0.001 0.000 1.081 150 A HN 0.894 nan 8.150 nan 0.000 0.499 151 R N -0.060 120.508 120.500 0.113 0.000 2.189 151 R HA -0.114 2.926 4.340 -2.165 0.000 0.223 151 R C 0.086 176.444 176.300 0.096 0.000 1.092 151 R CA 1.730 57.903 56.100 0.121 0.000 0.989 151 R CB -0.335 30.016 30.300 0.085 0.000 0.876 151 R HN 0.718 nan 8.270 nan 0.000 0.457 152 N N 0.631 119.356 118.700 0.042 0.000 2.291 152 N HA -0.048 3.393 4.740 -2.165 0.000 0.244 152 N C -0.536 174.949 175.510 -0.042 0.000 1.216 152 N CA 0.019 53.074 53.050 0.008 0.000 0.879 152 N CB 0.430 38.899 38.487 -0.030 0.000 1.167 152 N HN 0.224 nan 8.380 nan 0.000 0.515 153 T N -1.513 113.000 114.554 -0.068 0.000 2.916 153 T HA 0.229 3.280 4.350 -2.165 0.000 0.303 153 T C 0.213 174.886 174.700 -0.044 0.000 1.025 153 T CA -0.248 61.671 62.100 -0.301 0.000 1.142 153 T CB -0.274 68.189 68.868 -0.676 0.000 0.947 153 T HN 0.159 nan 8.240 nan 0.000 0.544 154 F N 0.224 120.143 119.950 -0.052 0.000 3.084 154 F HA -0.194 3.026 4.527 -2.178 0.000 0.286 154 F C 1.225 177.065 175.800 0.067 0.000 0.855 154 F CA 0.832 58.861 58.000 0.047 0.000 1.091 154 F CB -2.418 36.678 39.000 0.160 0.000 1.177 154 F HN 0.816 nan 8.300 nan 0.000 0.542 155 S N 0.175 115.943 115.700 0.113 0.000 2.617 155 S HA 0.440 3.611 4.470 -2.165 0.000 0.269 155 S C 1.526 176.151 174.600 0.041 0.000 1.292 155 S CA -0.199 58.037 58.200 0.060 0.000 1.010 155 S CB 0.999 64.207 63.200 0.012 0.000 0.944 155 S HN 0.446 nan 8.310 nan 0.000 0.536 156 R N 1.949 122.466 120.500 0.028 0.000 2.280 156 R HA 0.237 3.277 4.340 -2.165 0.000 0.207 156 R C 0.844 177.145 176.300 0.000 0.000 1.043 156 R CA 0.539 56.651 56.100 0.020 0.000 1.006 156 R CB -0.373 29.939 30.300 0.020 0.000 0.885 156 R HN 0.469 nan 8.270 nan 0.000 0.467 160 F N 2.969 122.916 119.950 -0.006 0.000 2.639 160 F HA 0.462 3.691 4.527 -2.165 0.000 0.300 160 F C 0.169 175.967 175.800 -0.004 0.000 1.109 160 F CA 0.022 58.019 58.000 -0.005 0.000 1.335 160 F CB 0.231 39.227 39.000 -0.006 0.000 1.014 160 F HN -0.141 nan 8.300 nan 0.000 0.537 161 L N 1.041 122.332 121.223 0.113 0.000 2.277 161 L HA 0.343 3.383 4.340 -2.165 0.000 0.284 161 L C -0.477 176.422 176.870 0.048 0.000 1.028 161 L CA -0.733 54.150 54.840 0.072 0.000 0.835 161 L CB 0.674 42.758 42.059 0.042 0.000 1.215 161 L HN -0.134 nan 8.230 nan 0.000 0.425 162 D N 1.146 121.578 120.400 0.054 0.000 2.389 162 D HA 0.096 3.437 4.640 -2.165 0.000 0.247 162 D C 1.233 177.548 176.300 0.025 0.000 1.128 162 D CA 0.092 54.122 54.000 0.050 0.000 0.884 162 D CB 1.768 42.602 40.800 0.056 0.000 1.194 162 D HN 0.574 nan 8.370 nan 0.000 0.441 163 T N -1.032 113.544 114.554 0.036 0.000 3.037 163 T HA 0.245 3.295 4.350 -2.165 0.000 0.251 163 T C 0.976 175.694 174.700 0.031 0.000 1.079 163 T CA 0.094 62.178 62.100 -0.027 0.000 1.067 163 T CB 0.352 69.198 68.868 -0.036 0.000 0.948 163 T HN 0.285 nan 8.240 nan 0.000 0.496 164 I N 1.540 122.190 120.570 0.134 0.000 2.534 164 I HA 0.511 3.382 4.170 -2.165 0.000 0.288 164 I C -1.462 174.754 176.117 0.165 0.000 1.077 164 I CA -1.310 60.108 61.300 0.197 0.000 1.051 164 I CB 2.863 41.060 38.000 0.328 0.000 1.234 164 I HN -0.151 nan 8.210 nan 0.000 0.425 165 V N 7.122 127.120 119.914 0.140 0.000 2.409 165 V HA 0.350 3.170 4.120 -2.165 0.000 0.290 165 V C -2.394 173.761 176.094 0.101 0.000 1.017 165 V CA -1.887 60.468 62.300 0.092 0.000 0.841 165 V CB 1.765 33.618 31.823 0.049 0.000 1.003 165 V HN 0.520 nan 8.190 nan 0.000 0.426 166 P HA 0.128 nan 4.420 nan 0.000 0.266 166 P C 0.352 177.649 177.300 -0.005 0.000 1.195 166 P CA 0.101 63.216 63.100 0.026 0.000 0.768 166 P CB 0.611 32.106 31.700 -0.343 0.000 0.838 167 K N 1.837 122.268 120.400 0.051 0.000 2.458 167 K HA 0.071 3.092 4.320 -2.165 0.000 0.194 167 K C 1.765 178.363 176.600 -0.003 0.000 1.024 167 K CA 0.202 56.501 56.287 0.020 0.000 1.108 167 K CB -0.189 32.323 32.500 0.019 0.000 0.846 167 K HN 0.589 nan 8.250 nan 0.000 0.518 168 G N 1.635 110.432 108.800 -0.004 0.000 2.807 168 G HA2 -0.043 2.617 3.960 -2.165 0.000 0.207 168 G HA3 -0.043 2.617 3.960 -2.165 0.000 0.207 168 G C 0.465 175.353 174.900 -0.020 0.000 1.151 168 G CA 0.340 45.434 45.100 -0.010 0.000 0.800 168 G HN 0.167 nan 8.290 nan 0.000 0.523 169 V N -5.483 114.413 119.914 -0.030 0.000 2.962 169 V HA 0.890 3.711 4.120 -2.165 0.000 0.313 169 V C -0.007 176.041 176.094 -0.077 0.000 1.099 169 V CA -1.240 61.034 62.300 -0.044 0.000 0.971 169 V CB 0.913 32.715 31.823 -0.036 0.000 1.028 169 V HN 0.256 nan 8.190 nan 0.000 0.430 170 K N 3.307 123.657 120.400 -0.085 0.000 2.453 170 K HA 0.420 3.440 4.320 -2.165 0.000 0.280 170 K C -2.217 174.287 176.600 -0.159 0.000 1.045 170 K CA -0.552 55.658 56.287 -0.127 0.000 1.059 170 K CB -0.938 31.506 32.500 -0.093 0.000 0.901 170 K HN 0.860 nan 8.250 nan 0.000 0.475 171 P HA 0.209 nan 4.420 nan 0.000 0.276 171 P C -2.577 174.612 177.300 -0.184 0.000 1.253 171 P CA -1.422 61.516 63.100 -0.270 0.000 0.766 171 P CB 0.439 31.791 31.700 -0.579 0.000 0.845 172 P HA 0.203 nan 4.420 nan 0.000 0.271 172 P C -0.184 177.101 177.300 -0.026 0.000 1.216 172 P CA 0.102 63.178 63.100 -0.040 0.000 0.776 172 P CB 0.634 32.327 31.700 -0.012 0.000 0.881 173 I N -2.908 117.655 120.570 -0.011 0.000 2.689 173 I HA 0.775 3.646 4.170 -2.165 0.000 0.299 173 I C 0.656 176.820 176.117 0.078 0.000 1.059 173 I CA -0.933 60.359 61.300 -0.014 0.000 1.055 173 I CB 2.040 39.976 38.000 -0.106 0.000 1.243 173 I HN 0.593 nan 8.210 nan 0.000 0.425 174 G N 3.069 111.953 108.800 0.140 0.000 2.148 174 G HA2 -0.205 2.456 3.960 -2.165 0.000 0.203 174 G HA3 -0.205 2.456 3.960 -2.165 0.000 0.203 174 G C -0.061 174.894 174.900 0.093 0.000 0.993 174 G CA 0.063 45.251 45.100 0.146 0.000 0.661 174 G HN 1.100 nan 8.290 nan 0.000 0.518 175 Q N 0.631 120.484 119.800 0.088 0.000 2.361 175 Q HA 0.696 3.737 4.340 -2.165 0.000 0.276 175 Q C 0.551 176.597 176.000 0.077 0.000 1.022 175 Q CA 0.185 56.028 55.803 0.067 0.000 0.898 175 Q CB 0.833 29.607 28.738 0.059 0.000 1.246 175 Q HN 0.368 nan 8.270 nan 0.000 0.410 181 R N 1.062 121.610 120.500 0.081 0.000 2.728 181 R HA 0.501 3.541 4.340 -2.165 0.000 0.274 181 R C -1.709 174.649 176.300 0.097 0.000 1.032 181 R CA -0.814 55.338 56.100 0.086 0.000 0.866 181 R CB 0.050 30.423 30.300 0.122 0.000 1.263 181 R HN 0.283 nan 8.270 nan 0.000 0.475 182 L N 2.242 123.584 121.223 0.199 0.000 2.525 182 L HA 0.108 3.148 4.340 -2.165 0.000 0.278 182 L C 1.085 177.895 176.870 -0.101 0.000 1.218 182 L CA 0.142 54.932 54.840 -0.083 0.000 0.878 182 L CB 0.464 42.283 42.059 -0.399 0.000 1.127 182 L HN 0.888 nan 8.230 nan 0.000 0.492 183 S N 2.446 118.102 115.700 -0.073 0.000 2.614 183 S HA 0.182 3.353 4.470 -2.165 0.000 0.265 183 S C 0.882 175.425 174.600 -0.096 0.000 1.303 183 S CA -0.735 57.429 58.200 -0.060 0.000 1.000 183 S CB 1.173 64.358 63.200 -0.025 0.000 0.935 183 S HN 0.599 nan 8.310 nan 0.000 0.551 184 K N 1.062 121.421 120.400 -0.069 0.000 2.103 184 K HA -0.099 2.921 4.320 -2.165 0.000 0.207 184 K C 2.229 178.804 176.600 -0.042 0.000 1.048 184 K CA 1.499 57.750 56.287 -0.060 0.000 0.930 184 K CB -0.937 31.546 32.500 -0.029 0.000 0.716 184 K HN 0.823 nan 8.250 nan 0.000 0.444 185 G N 1.495 110.272 108.800 -0.039 0.000 2.408 185 G HA2 -0.231 2.430 3.960 -2.165 0.000 0.217 185 G HA3 -0.231 2.430 3.960 -2.165 0.000 0.217 185 G C 1.040 175.916 174.900 -0.039 0.000 1.150 185 G CA 0.747 45.820 45.100 -0.045 0.000 0.776 185 G HN 0.176 nan 8.290 nan 0.000 0.542 186 D N 0.759 121.137 120.400 -0.037 0.000 2.117 186 D HA -0.085 3.256 4.640 -2.165 0.000 0.197 186 D C 2.536 178.919 176.300 0.138 0.000 0.987 186 D CA 0.600 54.635 54.000 0.058 0.000 0.829 186 D CB -0.124 40.704 40.800 0.046 0.000 0.961 186 D HN 0.358 nan 8.370 nan 0.000 0.460 187 I N 1.231 121.795 120.570 -0.009 0.000 2.202 187 I HA -0.243 2.628 4.170 -2.165 0.000 0.242 187 I C 2.543 178.708 176.117 0.081 0.000 1.091 187 I CA 1.044 62.340 61.300 -0.006 0.000 1.368 187 I CB -0.211 37.723 38.000 -0.110 0.000 1.058 187 I HN -0.087 nan 8.210 nan 0.000 0.410 188 A N -0.104 122.749 122.820 0.055 0.000 1.908 188 A HA -0.299 2.721 4.320 -2.165 0.000 0.218 188 A C 2.306 179.957 177.584 0.112 0.000 1.181 188 A CA 2.001 54.079 52.037 0.067 0.000 0.627 188 A CB -0.692 18.329 19.000 0.035 0.000 0.818 188 A HN 0.520 nan 8.150 nan 0.000 0.445 189 Q N -0.950 118.932 119.800 0.137 0.000 2.083 189 Q HA 0.003 3.043 4.340 -2.165 0.000 0.198 189 Q C 2.200 178.413 176.000 0.355 0.000 0.969 189 Q CA 1.152 57.067 55.803 0.187 0.000 0.838 189 Q CB -0.294 28.491 28.738 0.079 0.000 0.900 189 Q HN 0.606 nan 8.270 nan 0.000 0.436 190 A N 0.917 124.033 122.820 0.493 0.000 1.933 190 A HA -0.189 2.832 4.320 -2.165 0.000 0.218 190 A C 2.000 179.794 177.584 0.350 0.000 1.175 190 A CA 1.374 53.693 52.037 0.469 0.000 0.628 190 A CB -0.407 18.882 19.000 0.481 0.000 0.814 190 A HN 0.324 nan 8.150 nan 0.000 0.444 191 R N -0.346 120.303 120.500 0.248 0.000 2.092 191 R HA -0.083 2.957 4.340 -2.165 0.000 0.231 191 R C 2.161 178.564 176.300 0.173 0.000 1.119 191 R CA 1.592 57.807 56.100 0.191 0.000 0.970 191 R CB -0.224 30.155 30.300 0.131 0.000 0.864 191 R HN 0.504 nan 8.270 nan 0.000 0.440 192 K N 0.374 120.866 120.400 0.154 0.000 2.057 192 K HA -0.129 2.892 4.320 -2.165 0.000 0.206 192 K C 2.004 178.664 176.600 0.100 0.000 1.050 192 K CA 0.922 57.276 56.287 0.111 0.000 0.935 192 K CB -0.195 32.361 32.500 0.093 0.000 0.715 192 K HN 0.020 nan 8.250 nan 0.000 0.439 193 L N 0.061 121.369 121.223 0.143 0.000 2.083 193 L HA -0.168 2.873 4.340 -2.165 0.000 0.209 193 L C 1.386 178.159 176.870 -0.163 0.000 1.083 193 L CA 1.786 56.646 54.840 0.033 0.000 0.752 193 L CB -0.260 41.875 42.059 0.127 0.000 0.899 193 L HN 0.151 nan 8.230 nan 0.000 0.433 194 Y N 0.078 120.411 120.300 0.054 0.000 2.468 194 Y HA 0.207 3.451 4.550 -2.177 0.000 0.268 194 Y C 0.919 176.840 175.900 0.034 0.000 1.177 194 Y CA -0.603 57.518 58.100 0.035 0.000 1.265 194 Y CB -0.243 38.231 38.460 0.024 0.000 1.103 194 Y HN 0.123 nan 8.280 nan 0.000 0.522 199 P HA 0.342 nan 4.420 nan 0.000 0.265 199 P C 0.032 177.356 177.300 0.041 0.000 1.193 199 P CA 0.496 63.622 63.100 0.042 0.000 0.765 199 P CB 0.466 32.187 31.700 0.035 0.000 0.823 200 A N 0.000 122.843 122.820 0.038 0.000 2.254 200 A HA 0.000 3.021 4.320 -2.165 0.000 0.244 200 A CA 0.000 52.058 52.037 0.035 0.000 0.836 200 A CB 0.000 19.020 19.000 0.033 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486