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 1uns_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPTPDE LHKSSEFTGT MGNMKYLYDD HYVSATKVMS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE VGKVTGGKTc MYGGITKHEG NHFDNGNLQN VLIRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.616 176.600 0.027 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 S N 0.577 116.305 115.700 0.046 0.000 2.719 2 S HA 0.704 5.143 4.470 -0.052 0.000 0.285 2 S C 0.381 175.026 174.600 0.075 0.000 1.137 2 S CA -0.527 57.718 58.200 0.075 0.000 1.012 2 S CB 1.337 64.597 63.200 0.099 0.000 1.134 2 S HN 0.863 nan 8.310 nan 0.000 0.544 3 Q N 1.662 121.530 119.800 0.113 0.000 2.278 3 Q HA 0.392 4.701 4.340 -0.052 0.000 0.257 3 Q C -2.433 173.678 176.000 0.186 0.000 0.928 3 Q CA -2.419 53.454 55.803 0.116 0.000 0.932 3 Q CB 0.902 29.678 28.738 0.064 0.000 1.221 3 Q HN 0.472 nan 8.270 nan 0.000 0.434 4 P HA 0.028 nan 4.420 nan 0.000 0.272 4 P C -0.748 176.675 177.300 0.206 0.000 1.223 4 P CA -0.205 62.977 63.100 0.136 0.000 0.784 4 P CB 0.724 32.474 31.700 0.084 0.000 0.923 5 D N 2.381 122.792 120.400 0.018 0.000 2.406 5 D HA 0.060 4.669 4.640 -0.052 0.000 0.234 5 D C -1.719 174.345 176.300 -0.393 0.000 1.196 5 D CA -0.532 53.314 54.000 -0.257 0.000 0.881 5 D CB -0.588 40.039 40.800 -0.288 0.000 1.205 5 D HN 0.341 nan 8.370 nan 0.000 0.453 6 P HA 0.039 nan 4.420 nan 0.000 0.271 6 P C -0.321 176.696 177.300 -0.473 0.000 1.216 6 P CA -0.321 62.247 63.100 -0.887 0.000 0.776 6 P CB 0.421 31.044 31.700 -1.796 0.000 0.881 7 T N 0.303 114.717 114.554 -0.234 0.000 2.882 7 T HA 0.239 4.558 4.350 -0.052 0.000 0.287 7 T C -1.736 172.876 174.700 -0.146 0.000 1.014 7 T CA -1.662 60.351 62.100 -0.145 0.000 1.049 7 T CB -0.047 68.787 68.868 -0.057 0.000 1.001 7 T HN 0.172 nan 8.240 nan 0.000 0.525 8 P HA -0.123 nan 4.420 nan 0.000 0.216 8 P C 1.227 178.509 177.300 -0.030 0.000 1.150 8 P CA 1.197 64.257 63.100 -0.066 0.000 0.843 8 P CB -0.022 31.654 31.700 -0.039 0.000 0.787 9 D N -0.248 120.144 120.400 -0.013 0.000 2.347 9 D HA -0.134 4.474 4.640 -0.052 0.000 0.213 9 D C 1.399 177.726 176.300 0.045 0.000 0.985 9 D CA 0.685 54.698 54.000 0.020 0.000 0.879 9 D CB -0.688 40.126 40.800 0.024 0.000 0.919 9 D HN 0.394 nan 8.370 nan 0.000 0.526 10 E N 0.360 120.578 120.200 0.029 0.000 2.447 10 E HA 0.079 4.398 4.350 -0.052 0.000 0.195 10 E C 0.730 177.381 176.600 0.085 0.000 1.028 10 E CA -0.319 56.127 56.400 0.077 0.000 0.876 10 E CB -0.051 29.706 29.700 0.095 0.000 0.885 10 E HN 0.185 nan 8.360 nan 0.000 0.500 11 L N 2.774 124.009 121.223 0.021 0.000 2.416 11 L HA 0.172 4.480 4.340 -0.052 0.000 0.272 11 L C 0.316 177.290 176.870 0.174 0.000 1.161 11 L CA -0.268 54.589 54.840 0.027 0.000 0.845 11 L CB 0.307 42.353 42.059 -0.022 0.000 1.119 11 L HN 0.201 nan 8.230 nan 0.000 0.464 12 H N 2.999 122.158 119.070 0.148 0.000 2.848 12 H HA 0.128 4.652 4.556 -0.053 0.000 0.341 12 H C -0.467 174.934 175.328 0.123 0.000 1.060 12 H CA -0.327 55.804 56.048 0.138 0.000 1.444 12 H CB 0.708 30.562 29.762 0.153 0.000 1.446 12 H HN 0.425 nan 8.280 nan 0.000 0.583 13 K N 1.541 122.081 120.400 0.232 0.000 2.235 13 K HA 0.076 4.365 4.320 -0.052 0.000 0.266 13 K C 0.921 177.619 176.600 0.163 0.000 0.980 13 K CA -0.369 56.020 56.287 0.170 0.000 0.849 13 K CB 1.645 34.223 32.500 0.130 0.000 1.098 13 K HN 0.654 nan 8.250 nan 0.000 0.445 14 S N 0.739 116.534 115.700 0.159 0.000 2.399 14 S HA -0.203 4.236 4.470 -0.052 0.000 0.231 14 S C 1.877 176.577 174.600 0.167 0.000 1.022 14 S CA 1.579 59.878 58.200 0.166 0.000 0.983 14 S CB -0.349 62.944 63.200 0.155 0.000 0.803 14 S HN 0.644 nan 8.310 nan 0.000 0.480 15 S N 1.556 117.329 115.700 0.121 0.000 2.469 15 S HA -0.040 4.399 4.470 -0.052 0.000 0.238 15 S C 1.419 176.068 174.600 0.083 0.000 0.998 15 S CA 0.952 59.204 58.200 0.088 0.000 0.957 15 S CB -0.530 62.710 63.200 0.066 0.000 0.764 15 S HN 0.711 nan 8.310 nan 0.000 0.514 16 E N -0.201 120.065 120.200 0.110 0.000 2.474 16 E HA 0.257 4.576 4.350 -0.052 0.000 0.195 16 E C -0.616 176.060 176.600 0.127 0.000 1.039 16 E CA -0.348 56.108 56.400 0.094 0.000 0.881 16 E CB 0.222 29.975 29.700 0.088 0.000 0.970 16 E HN 0.621 nan 8.360 nan 0.000 0.486 17 F N 1.497 121.443 119.950 -0.007 0.000 2.385 17 F HA 0.160 4.655 4.527 -0.052 0.000 0.360 17 F C 0.866 176.648 175.800 -0.029 0.000 1.122 17 F CA -0.564 57.421 58.000 -0.025 0.000 1.090 17 F CB 1.118 40.092 39.000 -0.044 0.000 1.150 17 F HN -0.217 nan 8.300 nan 0.000 0.472 18 T N 1.803 116.008 114.554 -0.581 0.000 3.134 18 T HA 0.422 4.741 4.350 -0.052 0.000 0.260 18 T C 0.832 175.112 174.700 -0.699 0.000 1.027 18 T CA 0.056 61.864 62.100 -0.487 0.000 0.913 18 T CB -0.395 68.325 68.868 -0.247 0.000 1.046 18 T HN 0.627 nan 8.240 nan 0.000 0.553 19 G N 0.868 108.772 108.800 -1.493 0.000 2.509 19 G HA2 0.457 4.386 3.960 -0.052 0.000 0.269 19 G HA3 0.457 4.386 3.960 -0.052 0.000 0.269 19 G C -0.502 174.056 174.900 -0.570 0.000 1.416 19 G CA -0.441 44.067 45.100 -0.988 0.000 1.052 19 G HN 0.340 nan 8.290 nan 0.000 0.542 20 T N -0.632 113.835 114.554 -0.145 0.000 2.738 20 T HA 0.265 4.583 4.350 -0.052 0.000 0.298 20 T C 1.376 176.101 174.700 0.042 0.000 0.962 20 T CA -0.407 61.607 62.100 -0.144 0.000 0.972 20 T CB 0.662 69.369 68.868 -0.269 0.000 0.928 20 T HN 0.308 nan 8.240 nan 0.000 0.474 21 M N 4.916 124.545 119.600 0.048 0.000 2.435 21 M HA 0.121 4.570 4.480 -0.052 0.000 0.262 21 M C 2.078 178.301 176.300 -0.129 0.000 1.065 21 M CA 1.770 57.045 55.300 -0.041 0.000 1.076 21 M CB -0.832 31.774 32.600 0.010 0.000 1.403 21 M HN 0.773 nan 8.290 nan 0.000 0.454 22 G N -0.189 108.529 108.800 -0.136 0.000 2.448 22 G HA2 -0.237 3.691 3.960 -0.052 0.000 0.219 22 G HA3 -0.237 3.691 3.960 -0.052 0.000 0.219 22 G C 1.389 176.341 174.900 0.088 0.000 1.127 22 G CA 0.887 46.013 45.100 0.043 0.000 0.766 22 G HN 0.508 nan 8.290 nan 0.000 0.552 23 N N -0.112 118.616 118.700 0.046 0.000 2.396 23 N HA -0.035 4.674 4.740 -0.052 0.000 0.180 23 N C 1.945 177.553 175.510 0.162 0.000 1.028 23 N CA 1.024 54.171 53.050 0.161 0.000 0.893 23 N CB -0.076 38.584 38.487 0.288 0.000 0.967 23 N HN 0.389 nan 8.380 nan 0.000 0.440 24 M N 1.164 120.612 119.600 -0.253 0.000 2.299 24 M HA 0.052 4.501 4.480 -0.052 0.000 0.264 24 M C 1.898 178.041 176.300 -0.260 0.000 1.095 24 M CA 1.395 56.372 55.300 -0.538 0.000 1.165 24 M CB -0.159 31.690 32.600 -1.252 0.000 1.349 24 M HN -0.147 nan 8.290 nan 0.000 0.446 25 K N -0.980 119.309 120.400 -0.186 0.000 2.074 25 K HA -0.267 4.022 4.320 -0.052 0.000 0.209 25 K C 2.116 178.828 176.600 0.186 0.000 1.048 25 K CA 1.973 58.330 56.287 0.117 0.000 0.926 25 K CB -0.674 31.952 32.500 0.211 0.000 0.713 25 K HN 0.480 nan 8.250 nan 0.000 0.444 26 Y N 1.336 121.651 120.300 0.025 0.000 2.102 26 Y HA -0.265 4.253 4.550 -0.053 0.000 0.280 26 Y C 1.679 177.437 175.900 -0.236 0.000 1.178 26 Y CA 1.604 59.672 58.100 -0.053 0.000 1.146 26 Y CB -0.394 38.038 38.460 -0.046 0.000 0.968 26 Y HN 0.054 nan 8.280 nan 0.000 0.504 27 L N -1.023 120.050 121.223 -0.250 0.000 2.353 27 L HA -0.206 4.103 4.340 -0.052 0.000 0.220 27 L C 1.113 177.735 176.870 -0.413 0.000 1.133 27 L CA 1.692 56.274 54.840 -0.429 0.000 0.798 27 L CB -1.044 40.855 42.059 -0.266 0.000 0.922 27 L HN 0.368 nan 8.230 nan 0.000 0.445 28 Y N -3.321 117.066 120.300 0.145 0.000 2.499 28 Y HA 0.255 4.774 4.550 -0.052 0.000 0.253 28 Y C 0.622 176.675 175.900 0.255 0.000 1.105 28 Y CA -1.297 56.965 58.100 0.271 0.000 1.240 28 Y CB 0.323 38.988 38.460 0.342 0.000 1.289 28 Y HN -0.080 nan 8.280 nan 0.000 0.534 29 D N 1.678 122.255 120.400 0.295 0.000 2.422 29 D HA 0.077 4.686 4.640 -0.052 0.000 0.227 29 D C -0.191 176.245 176.300 0.227 0.000 1.190 29 D CA 0.308 54.457 54.000 0.248 0.000 0.905 29 D CB -0.044 40.877 40.800 0.202 0.000 1.034 29 D HN 0.146 nan 8.370 nan 0.000 0.507 30 D N 2.665 123.228 120.400 0.273 0.000 2.692 30 D HA -0.307 4.302 4.640 -0.052 0.000 0.233 30 D C -1.201 175.221 176.300 0.203 0.000 1.172 30 D CA 0.966 55.128 54.000 0.270 0.000 0.636 30 D CB -1.405 39.503 40.800 0.179 0.000 1.028 30 D HN 0.609 nan 8.370 nan 0.000 0.419 31 H N 0.690 119.839 119.070 0.132 0.000 2.823 31 H HA 0.566 5.090 4.556 -0.053 0.000 0.332 31 H C -0.999 174.359 175.328 0.051 0.000 0.980 31 H CA -0.544 55.467 56.048 -0.063 0.000 1.286 31 H CB 0.529 30.170 29.762 -0.203 0.000 1.541 31 H HN 0.165 nan 8.280 nan 0.000 0.521 32 Y N 1.437 121.463 120.300 -0.455 0.000 2.717 32 Y HA 0.449 4.968 4.550 -0.053 0.000 0.345 32 Y C -2.367 173.268 175.900 -0.442 0.000 1.187 32 Y CA -1.347 56.472 58.100 -0.467 0.000 1.128 32 Y CB -0.014 38.177 38.460 -0.448 0.000 1.360 32 Y HN 0.319 nan 8.280 nan 0.000 0.467 33 V N 2.418 122.162 119.914 -0.284 0.000 2.472 33 V HA 0.744 4.833 4.120 -0.052 0.000 0.290 33 V C -0.388 175.592 176.094 -0.190 0.000 1.037 33 V CA -0.194 61.970 62.300 -0.226 0.000 0.908 33 V CB 1.431 33.073 31.823 -0.303 0.000 0.985 33 V HN 0.819 nan 8.190 nan 0.000 0.454 34 S N 3.128 118.789 115.700 -0.066 0.000 2.575 34 S HA 0.877 5.316 4.470 -0.052 0.000 0.278 34 S C -0.792 173.813 174.600 0.008 0.000 1.139 34 S CA 0.084 58.268 58.200 -0.027 0.000 0.954 34 S CB 1.514 64.780 63.200 0.110 0.000 1.054 34 S HN 1.261 nan 8.310 nan 0.000 0.483 35 A N 3.045 125.861 122.820 -0.007 0.000 2.549 35 A HA 0.839 5.128 4.320 -0.052 0.000 0.297 35 A C -0.741 176.840 177.584 -0.005 0.000 1.061 35 A CA -0.671 51.357 52.037 -0.015 0.000 0.690 35 A CB 1.885 20.845 19.000 -0.067 0.000 1.287 35 A HN 0.645 nan 8.150 nan 0.000 0.402 36 T N 1.556 116.106 114.554 -0.005 0.000 2.841 36 T HA 0.517 4.836 4.350 -0.052 0.000 0.283 36 T C -0.533 174.126 174.700 -0.069 0.000 1.000 36 T CA -0.531 61.559 62.100 -0.017 0.000 0.977 36 T CB 1.006 69.865 68.868 -0.015 0.000 0.979 36 T HN 0.697 nan 8.240 nan 0.000 0.446 37 K N 0.852 121.183 120.400 -0.116 0.000 3.451 37 K HA -0.122 4.167 4.320 -0.052 0.000 0.273 37 K C 0.037 176.618 176.600 -0.031 0.000 0.944 37 K CA 0.145 56.344 56.287 -0.147 0.000 0.734 37 K CB -1.772 30.551 32.500 -0.296 0.000 1.437 37 K HN 0.524 nan 8.250 nan 0.000 0.454 38 V N -2.612 117.318 119.914 0.026 0.000 3.096 38 V HA 0.784 4.872 4.120 -0.052 0.000 0.319 38 V C -0.001 176.226 176.094 0.222 0.000 1.103 38 V CA -1.159 61.208 62.300 0.111 0.000 1.016 38 V CB 2.298 34.196 31.823 0.125 0.000 1.090 38 V HN 0.346 nan 8.190 nan 0.000 0.449 39 M N 2.722 122.475 119.600 0.255 0.000 2.386 39 M HA 0.528 4.977 4.480 -0.052 0.000 0.293 39 M C -0.040 176.254 176.300 -0.010 0.000 1.120 39 M CA -0.411 55.008 55.300 0.197 0.000 0.909 39 M CB 2.387 35.038 32.600 0.086 0.000 1.661 39 M HN 1.157 nan 8.290 nan 0.000 0.452 40 S N 2.637 118.120 115.700 -0.362 0.000 2.560 40 S HA 0.225 4.664 4.470 -0.052 0.000 0.284 40 S C 0.501 174.908 174.600 -0.323 0.000 1.327 40 S CA -0.202 57.517 58.200 -0.802 0.000 1.055 40 S CB 0.573 63.336 63.200 -0.728 0.000 0.868 40 S HN 0.828 nan 8.310 nan 0.000 0.506 41 V N -2.109 117.643 119.914 -0.271 0.000 3.477 41 V HA 0.478 4.567 4.120 -0.052 0.000 0.297 41 V C 0.020 176.062 176.094 -0.087 0.000 1.433 41 V CA 0.286 62.514 62.300 -0.119 0.000 1.052 41 V CB -0.593 31.195 31.823 -0.059 0.000 0.895 41 V HN 0.870 nan 8.190 nan 0.000 0.438 42 D N -0.238 120.090 120.400 -0.121 0.000 2.738 42 D HA 0.469 5.078 4.640 -0.052 0.000 0.308 42 D C -1.680 174.582 176.300 -0.062 0.000 1.311 42 D CA -0.466 53.501 54.000 -0.054 0.000 0.799 42 D CB 1.909 42.711 40.800 0.004 0.000 1.332 42 D HN 0.267 nan 8.370 nan 0.000 0.441 43 K N 0.711 121.114 120.400 0.004 0.000 2.525 43 K HA 0.322 4.611 4.320 -0.052 0.000 0.254 43 K C -0.374 176.303 176.600 0.128 0.000 0.934 43 K CA -0.676 55.627 56.287 0.027 0.000 0.802 43 K CB 2.288 34.792 32.500 0.008 0.000 1.295 43 K HN 0.232 nan 8.250 nan 0.000 0.433 44 F N 2.407 122.340 119.950 -0.028 0.000 2.202 44 F HA 0.322 4.831 4.527 -0.030 0.000 0.279 44 F C 0.094 175.905 175.800 0.019 0.000 1.077 44 F CA 0.693 58.710 58.000 0.028 0.000 1.193 44 F CB 0.308 39.339 39.000 0.052 0.000 1.090 44 F HN 0.311 nan 8.300 nan 0.000 0.516 45 L N -0.814 120.332 121.223 -0.129 0.000 2.298 45 L HA 0.486 4.795 4.340 -0.052 0.000 0.268 45 L C 1.578 178.405 176.870 -0.071 0.000 1.010 45 L CA -0.457 54.240 54.840 -0.238 0.000 0.812 45 L CB 1.006 42.922 42.059 -0.239 0.000 1.331 45 L HN 0.094 nan 8.230 nan 0.000 0.450 46 A N -1.068 121.703 122.820 -0.082 0.000 1.978 46 A HA -0.172 4.117 4.320 -0.052 0.000 0.220 46 A C 1.705 179.397 177.584 0.181 0.000 1.170 46 A CA 1.494 53.545 52.037 0.024 0.000 0.636 46 A CB -0.897 18.110 19.000 0.012 0.000 0.810 46 A HN 0.836 nan 8.150 nan 0.000 0.448 47 H N -0.872 118.204 119.070 0.010 0.000 2.539 47 H HA 0.102 4.650 4.556 -0.014 0.000 0.267 47 H C -0.381 174.973 175.328 0.045 0.000 0.982 47 H CA 0.009 56.078 56.048 0.035 0.000 1.146 47 H CB 0.142 29.934 29.762 0.051 0.000 1.382 47 H HN 0.783 nan 8.280 nan 0.000 0.577 48 D N 0.126 120.612 120.400 0.143 0.000 2.414 48 D HA 0.455 5.064 4.640 -0.052 0.000 0.241 48 D C -0.633 175.684 176.300 0.028 0.000 1.008 48 D CA -0.760 53.285 54.000 0.075 0.000 1.001 48 D CB 1.605 42.429 40.800 0.039 0.000 1.277 48 D HN -0.044 nan 8.370 nan 0.000 0.538 49 L N 0.074 121.291 121.223 -0.009 0.000 2.401 49 L HA 0.478 4.787 4.340 -0.052 0.000 0.266 49 L C -0.921 175.859 176.870 -0.150 0.000 0.991 49 L CA -1.217 53.578 54.840 -0.075 0.000 0.818 49 L CB 1.949 44.004 42.059 -0.006 0.000 1.321 49 L HN 0.374 nan 8.230 nan 0.000 0.413 50 I N 2.162 122.576 120.570 -0.259 0.000 2.377 50 I HA 0.403 4.542 4.170 -0.052 0.000 0.293 50 I C -0.766 175.162 176.117 -0.315 0.000 0.987 50 I CA -0.514 60.642 61.300 -0.239 0.000 1.185 50 I CB 1.392 39.299 38.000 -0.155 0.000 1.341 50 I HN 0.420 nan 8.210 nan 0.000 0.455 51 Y N 3.393 123.642 120.300 -0.086 0.000 2.499 51 Y HA 0.340 4.858 4.550 -0.053 0.000 0.347 51 Y C 0.392 176.292 175.900 -0.001 0.000 0.987 51 Y CA -0.753 57.325 58.100 -0.037 0.000 1.044 51 Y CB 1.606 40.036 38.460 -0.050 0.000 1.245 51 Y HN 0.441 nan 8.280 nan 0.000 0.461 52 N N 3.272 122.078 118.700 0.177 0.000 2.602 52 N HA 0.453 5.162 4.740 -0.052 0.000 0.238 52 N C -1.456 174.137 175.510 0.138 0.000 1.084 52 N CA -0.025 53.104 53.050 0.131 0.000 0.952 52 N CB 0.278 38.817 38.487 0.087 0.000 1.244 52 N HN 0.366 nan 8.380 nan 0.000 0.512 53 I N 1.430 122.094 120.570 0.157 0.000 2.478 53 I HA 0.237 4.376 4.170 -0.052 0.000 0.287 53 I C -0.431 175.816 176.117 0.217 0.000 1.042 53 I CA -0.769 60.623 61.300 0.154 0.000 1.067 53 I CB 1.766 39.847 38.000 0.134 0.000 1.233 53 I HN 0.294 nan 8.210 nan 0.000 0.431 54 S N 3.242 118.993 115.700 0.085 0.000 2.478 54 S HA 0.415 4.854 4.470 -0.052 0.000 0.312 54 S C -0.731 173.757 174.600 -0.187 0.000 1.094 54 S CA -0.970 57.189 58.200 -0.068 0.000 1.081 54 S CB 1.441 64.604 63.200 -0.062 0.000 1.007 54 S HN 0.604 nan 8.310 nan 0.000 0.475 55 D N 2.374 122.454 120.400 -0.533 0.000 2.338 55 D HA 0.083 4.692 4.640 -0.052 0.000 0.255 55 D C 0.675 176.820 176.300 -0.259 0.000 1.237 55 D CA -0.500 53.266 54.000 -0.391 0.000 0.883 55 D CB 1.099 41.545 40.800 -0.590 0.000 1.087 55 D HN 0.622 nan 8.370 nan 0.000 0.485 56 K N 1.750 122.064 120.400 -0.143 0.000 2.360 56 K HA -0.098 4.190 4.320 -0.052 0.000 0.201 56 K C -0.028 176.513 176.600 -0.099 0.000 1.046 56 K CA 0.612 56.839 56.287 -0.100 0.000 0.945 56 K CB 0.249 32.714 32.500 -0.057 0.000 0.750 56 K HN 0.243 nan 8.250 nan 0.000 0.464 57 K N 1.310 121.641 120.400 -0.116 0.000 2.263 57 K HA 0.083 4.372 4.320 -0.052 0.000 0.272 57 K C 0.555 177.083 176.600 -0.119 0.000 1.033 57 K CA -0.318 55.911 56.287 -0.096 0.000 0.884 57 K CB 1.482 33.931 32.500 -0.085 0.000 1.107 57 K HN 0.080 nan 8.250 nan 0.000 0.460 58 L N 1.818 122.987 121.223 -0.090 0.000 3.704 58 L HA -0.286 4.023 4.340 -0.052 0.000 0.396 58 L C -0.350 176.452 176.870 -0.112 0.000 0.713 58 L CA 1.388 56.180 54.840 -0.080 0.000 2.823 58 L CB -0.709 41.316 42.059 -0.056 0.000 0.891 58 L HN 0.822 nan 8.230 nan 0.000 0.687 59 K N 0.759 121.049 120.400 -0.183 0.000 3.490 59 K HA -0.223 4.066 4.320 -0.052 0.000 0.273 59 K C 0.660 177.150 176.600 -0.184 0.000 0.916 59 K CA 1.250 57.407 56.287 -0.217 0.000 0.718 59 K CB -2.104 30.316 32.500 -0.133 0.000 1.477 59 K HN 0.838 nan 8.250 nan 0.000 0.452 60 N N -0.588 117.977 118.700 -0.223 0.000 2.373 60 N HA -0.025 4.684 4.740 -0.052 0.000 0.181 60 N C 0.038 175.623 175.510 0.125 0.000 1.082 60 N CA 0.311 53.352 53.050 -0.016 0.000 0.885 60 N CB 0.270 38.846 38.487 0.148 0.000 0.977 60 N HN 0.480 nan 8.380 nan 0.000 0.462 61 Y N -1.669 118.675 120.300 0.074 0.000 2.609 61 Y HA 0.398 4.918 4.550 -0.050 0.000 0.336 61 Y C -1.215 174.703 175.900 0.031 0.000 1.129 61 Y CA -1.388 56.752 58.100 0.066 0.000 1.040 61 Y CB 0.792 39.304 38.460 0.087 0.000 1.310 61 Y HN -0.132 nan 8.280 nan 0.000 0.460 62 D N -1.307 119.229 120.400 0.226 0.000 2.510 62 D HA 0.244 4.853 4.640 -0.052 0.000 0.234 62 D C -0.732 175.684 176.300 0.194 0.000 1.178 62 D CA -0.253 53.836 54.000 0.148 0.000 0.816 62 D CB 0.708 41.547 40.800 0.065 0.000 1.143 62 D HN 0.419 nan 8.370 nan 0.000 0.526 63 K N 0.642 121.186 120.400 0.241 0.000 2.482 63 K HA 0.626 4.915 4.320 -0.052 0.000 0.251 63 K C -1.602 175.112 176.600 0.191 0.000 0.936 63 K CA -0.897 55.523 56.287 0.222 0.000 0.791 63 K CB 3.425 36.082 32.500 0.261 0.000 1.213 63 K HN -0.164 nan 8.250 nan 0.000 0.428 64 V N 2.910 122.864 119.914 0.066 0.000 2.487 64 V HA 0.348 4.437 4.120 -0.052 0.000 0.298 64 V C -0.575 175.373 176.094 -0.244 0.000 1.028 64 V CA -0.853 61.369 62.300 -0.130 0.000 0.860 64 V CB 1.722 33.432 31.823 -0.189 0.000 0.991 64 V HN 0.636 nan 8.190 nan 0.000 0.427 65 K N 2.560 122.649 120.400 -0.518 0.000 2.265 65 K HA 0.601 4.890 4.320 -0.052 0.000 0.267 65 K C -0.670 175.687 176.600 -0.406 0.000 0.994 65 K CA -0.203 55.692 56.287 -0.652 0.000 0.860 65 K CB 1.585 33.305 32.500 -1.299 0.000 1.099 65 K HN 0.735 nan 8.250 nan 0.000 0.448 66 T N 2.755 117.178 114.554 -0.219 0.000 2.807 66 T HA 0.199 4.518 4.350 -0.052 0.000 0.279 66 T C -1.219 173.425 174.700 -0.092 0.000 0.993 66 T CA -0.612 61.387 62.100 -0.167 0.000 0.970 66 T CB 1.111 69.931 68.868 -0.081 0.000 0.950 66 T HN 0.735 nan 8.240 nan 0.000 0.441 67 E N 4.601 124.736 120.200 -0.107 0.000 2.191 67 E HA 0.566 4.885 4.350 -0.052 0.000 0.278 67 E C -0.703 176.006 176.600 0.181 0.000 0.972 67 E CA -0.638 55.797 56.400 0.057 0.000 0.804 67 E CB 0.864 30.615 29.700 0.085 0.000 1.110 67 E HN 0.582 nan 8.360 nan 0.000 0.394 68 L N 3.665 124.984 121.223 0.161 0.000 2.335 68 L HA 0.272 4.581 4.340 -0.052 0.000 0.268 68 L C 1.076 177.983 176.870 0.062 0.000 1.016 68 L CA -0.865 54.046 54.840 0.118 0.000 0.805 68 L CB 0.525 42.638 42.059 0.090 0.000 1.311 68 L HN 0.610 nan 8.230 nan 0.000 0.456 69 L N 0.716 121.933 121.223 -0.010 0.000 2.083 69 L HA -0.044 4.265 4.340 -0.052 0.000 0.209 69 L C 0.587 177.269 176.870 -0.314 0.000 1.083 69 L CA 1.532 56.322 54.840 -0.084 0.000 0.752 69 L CB -0.516 41.500 42.059 -0.071 0.000 0.899 69 L HN 0.890 nan 8.230 nan 0.000 0.433 70 N N -3.492 114.950 118.700 -0.431 0.000 3.116 70 N HA 0.031 4.740 4.740 -0.052 0.000 0.244 70 N C -0.019 175.248 175.510 -0.405 0.000 1.485 70 N CA -0.325 52.255 53.050 -0.784 0.000 0.884 70 N CB 0.653 38.913 38.487 -0.379 0.000 1.415 70 N HN -0.180 nan 8.380 nan 0.000 0.524 71 E N 0.449 120.514 120.200 -0.224 0.000 2.118 71 E HA -0.161 4.158 4.350 -0.052 0.000 0.195 71 E C 0.504 177.087 176.600 -0.029 0.000 0.992 71 E CA 1.746 58.144 56.400 -0.003 0.000 0.804 71 E CB -0.153 29.587 29.700 0.067 0.000 0.741 71 E HN 0.470 nan 8.360 nan 0.000 0.458 72 D N 0.382 120.746 120.400 -0.059 0.000 2.117 72 D HA -0.123 4.486 4.640 -0.052 0.000 0.197 72 D C 1.938 178.199 176.300 -0.065 0.000 0.987 72 D CA 0.749 54.715 54.000 -0.058 0.000 0.829 72 D CB -0.232 40.530 40.800 -0.063 0.000 0.961 72 D HN 0.146 nan 8.370 nan 0.000 0.460 73 L N 0.505 121.696 121.223 -0.055 0.000 2.017 73 L HA -0.173 4.136 4.340 -0.052 0.000 0.208 73 L C 2.442 179.346 176.870 0.057 0.000 1.073 73 L CA 1.164 55.999 54.840 -0.008 0.000 0.745 73 L CB -0.355 41.731 42.059 0.045 0.000 0.894 73 L HN -0.005 nan 8.230 nan 0.000 0.432 74 A N -0.072 122.784 122.820 0.060 0.000 1.883 74 A HA -0.305 3.984 4.320 -0.052 0.000 0.217 74 A C 2.334 179.957 177.584 0.065 0.000 1.186 74 A CA 2.214 54.310 52.037 0.098 0.000 0.624 74 A CB -0.519 18.525 19.000 0.073 0.000 0.822 74 A HN 0.338 nan 8.150 nan 0.000 0.444 75 K N -0.241 120.164 120.400 0.009 0.000 2.147 75 K HA -0.162 4.127 4.320 -0.052 0.000 0.205 75 K C 2.139 178.706 176.600 -0.057 0.000 1.049 75 K CA 1.632 57.909 56.287 -0.016 0.000 0.936 75 K CB -0.143 32.341 32.500 -0.026 0.000 0.722 75 K HN 0.493 nan 8.250 nan 0.000 0.446 76 K N -0.429 119.890 120.400 -0.135 0.000 2.097 76 K HA -0.174 4.115 4.320 -0.052 0.000 0.206 76 K C 1.153 177.554 176.600 -0.332 0.000 1.049 76 K CA 1.571 57.678 56.287 -0.301 0.000 0.933 76 K CB -0.006 32.184 32.500 -0.517 0.000 0.717 76 K HN 0.271 nan 8.250 nan 0.000 0.442 77 Y N -0.003 120.311 120.300 0.025 0.000 2.458 77 Y HA 0.108 4.625 4.550 -0.055 0.000 0.254 77 Y C 2.007 177.944 175.900 0.061 0.000 1.120 77 Y CA -0.119 58.012 58.100 0.053 0.000 1.282 77 Y CB 0.325 38.832 38.460 0.078 0.000 1.109 77 Y HN -0.006 nan 8.280 nan 0.000 0.526 78 K N 0.905 121.394 120.400 0.148 0.000 2.077 78 K HA -0.235 4.053 4.320 -0.052 0.000 0.213 78 K C 0.164 176.788 176.600 0.040 0.000 1.051 78 K CA 2.348 58.673 56.287 0.063 0.000 0.929 78 K CB -0.135 32.377 32.500 0.019 0.000 0.715 78 K HN 0.258 nan 8.250 nan 0.000 0.451 79 D N 0.188 120.616 120.400 0.047 0.000 2.501 79 D HA 0.045 4.654 4.640 -0.052 0.000 0.226 79 D C -0.452 175.885 176.300 0.062 0.000 1.198 79 D CA 0.023 54.046 54.000 0.038 0.000 0.830 79 D CB 0.719 41.529 40.800 0.016 0.000 1.014 79 D HN 0.220 nan 8.370 nan 0.000 0.496 80 E N 0.344 120.608 120.200 0.106 0.000 2.212 80 E HA 0.292 4.611 4.350 -0.052 0.000 0.270 80 E C -0.765 175.924 176.600 0.147 0.000 0.956 80 E CA -0.766 55.706 56.400 0.120 0.000 0.825 80 E CB 1.896 31.681 29.700 0.142 0.000 1.167 80 E HN -0.294 nan 8.360 nan 0.000 0.400 81 V N 4.461 124.452 119.914 0.129 0.000 2.427 81 V HA 0.320 4.409 4.120 -0.052 0.000 0.268 81 V C 0.169 176.355 176.094 0.153 0.000 1.046 81 V CA -0.101 62.275 62.300 0.127 0.000 0.970 81 V CB 0.192 32.078 31.823 0.104 0.000 1.001 81 V HN 0.543 nan 8.190 nan 0.000 0.476 82 V N 2.002 121.997 119.914 0.134 0.000 3.126 82 V HA 0.784 4.873 4.120 -0.052 0.000 0.314 82 V C -0.916 175.195 176.094 0.028 0.000 1.138 82 V CA -0.974 61.381 62.300 0.091 0.000 1.034 82 V CB 2.580 34.428 31.823 0.041 0.000 1.075 82 V HN 0.594 nan 8.190 nan 0.000 0.442 83 D N 0.575 120.983 120.400 0.012 0.000 2.252 83 D HA 0.750 5.359 4.640 -0.052 0.000 0.245 83 D C -0.857 175.392 176.300 -0.086 0.000 1.009 83 D CA -0.098 53.908 54.000 0.010 0.000 0.870 83 D CB 2.126 42.996 40.800 0.117 0.000 1.251 83 D HN 0.586 nan 8.370 nan 0.000 0.460 84 V N 2.107 121.965 119.914 -0.092 0.000 2.656 84 V HA 0.458 4.547 4.120 -0.052 0.000 0.307 84 V C -1.261 174.831 176.094 -0.004 0.000 1.051 84 V CA -0.831 61.385 62.300 -0.141 0.000 0.893 84 V CB 1.957 33.597 31.823 -0.306 0.000 0.999 84 V HN 0.522 nan 8.190 nan 0.000 0.426 85 Y N 2.413 122.642 120.300 -0.118 0.000 2.323 85 Y HA 0.718 5.237 4.550 -0.053 0.000 0.322 85 Y C -0.005 175.840 175.900 -0.091 0.000 1.133 85 Y CA 0.078 58.135 58.100 -0.072 0.000 1.093 85 Y CB 1.961 40.380 38.460 -0.070 0.000 1.203 85 Y HN 0.905 nan 8.280 nan 0.000 0.427 86 G N 1.703 110.434 108.800 -0.115 0.000 2.495 86 G HA2 0.373 4.302 3.960 -0.052 0.000 0.294 86 G HA3 0.373 4.302 3.960 -0.052 0.000 0.294 86 G C -1.852 172.998 174.900 -0.083 0.000 1.397 86 G CA -0.870 44.209 45.100 -0.036 0.000 0.790 86 G HN 0.521 nan 8.290 nan 0.000 0.486 87 S N 0.345 116.043 115.700 -0.003 0.000 2.438 87 S HA 0.477 4.916 4.470 -0.052 0.000 0.293 87 S C 0.232 174.867 174.600 0.058 0.000 1.141 87 S CA -0.818 57.404 58.200 0.036 0.000 1.080 87 S CB -0.039 63.207 63.200 0.077 0.000 0.978 87 S HN 0.822 nan 8.310 nan 0.000 0.479 88 N N 3.517 122.180 118.700 -0.061 0.000 2.482 88 N HA 0.444 5.153 4.740 -0.052 0.000 0.279 88 N C -0.875 174.709 175.510 0.123 0.000 1.182 88 N CA -0.456 52.516 53.050 -0.131 0.000 0.969 88 N CB 0.838 39.024 38.487 -0.500 0.000 1.201 88 N HN 0.681 nan 8.380 nan 0.000 0.523 89 Y N -3.178 117.019 120.300 -0.171 0.000 2.609 89 Y HA 0.542 5.058 4.550 -0.056 0.000 0.342 89 Y C -0.621 175.093 175.900 -0.309 0.000 1.058 89 Y CA -1.058 57.017 58.100 -0.043 0.000 1.055 89 Y CB 0.969 39.469 38.460 0.067 0.000 1.292 89 Y HN 0.398 nan 8.280 nan 0.000 0.476 90 Y N 0.801 121.194 120.300 0.156 0.000 2.638 90 Y HA 0.221 4.740 4.550 -0.050 0.000 0.275 90 Y C 0.840 176.737 175.900 -0.006 0.000 1.122 90 Y CA 0.241 58.328 58.100 -0.022 0.000 1.266 90 Y CB 0.457 38.924 38.460 0.011 0.000 1.317 90 Y HN 0.514 nan 8.280 nan 0.000 0.501 91 V N 3.202 123.283 119.914 0.278 0.000 2.540 91 V HA 0.026 4.115 4.120 -0.052 0.000 0.297 91 V C 0.796 177.004 176.094 0.190 0.000 1.024 91 V CA 0.927 63.326 62.300 0.165 0.000 1.105 91 V CB -0.174 31.729 31.823 0.134 0.000 0.938 91 V HN 0.800 nan 8.190 nan 0.000 0.482 92 N N 3.004 121.761 118.700 0.096 0.000 2.829 92 N HA -0.190 4.519 4.740 -0.052 0.000 0.250 92 N C -0.156 175.410 175.510 0.094 0.000 1.090 92 N CA 0.596 53.786 53.050 0.234 0.000 0.781 92 N CB -1.227 37.408 38.487 0.247 0.000 1.124 92 N HN 0.895 nan 8.380 nan 0.000 0.559 93 c N 1.922 120.307 118.600 -0.358 0.000 2.239 93 c HA 0.682 5.221 4.570 -0.052 0.000 0.325 93 c C -0.626 173.045 174.090 -0.699 0.000 1.231 93 c CA -0.267 55.854 56.329 -0.347 0.000 1.652 93 c CB -0.878 41.379 42.510 -0.422 0.000 2.284 93 c HN 0.295 nan 8.230 nan 0.000 0.499 94 Y N 5.099 125.417 120.300 0.031 0.000 2.534 94 Y HA 0.746 5.264 4.550 -0.055 0.000 0.345 94 Y C -0.234 175.492 175.900 -0.290 0.000 1.031 94 Y CA -0.979 57.035 58.100 -0.142 0.000 1.022 94 Y CB 1.553 39.956 38.460 -0.095 0.000 1.292 94 Y HN 0.718 nan 8.280 nan 0.000 0.459 95 F N -1.002 118.616 119.950 -0.553 0.000 2.684 95 F HA 0.660 5.156 4.527 -0.053 0.000 0.329 95 F C -0.606 174.883 175.800 -0.518 0.000 1.094 95 F CA -1.303 55.953 58.000 -1.241 0.000 1.116 95 F CB -0.007 38.356 39.000 -1.062 0.000 1.366 95 F HN 0.630 nan 8.300 nan 0.000 0.567 96 S N 1.712 117.280 115.700 -0.219 0.000 2.560 96 S HA 0.675 5.114 4.470 -0.052 0.000 0.284 96 S C 0.200 174.843 174.600 0.072 0.000 1.327 96 S CA 0.533 58.734 58.200 0.001 0.000 1.055 96 S CB -0.019 63.282 63.200 0.168 0.000 0.868 96 S HN 1.628 nan 8.310 nan 0.000 0.506 97 S N 0.077 115.783 115.700 0.010 0.000 2.599 97 S HA 0.945 5.384 4.470 -0.052 0.000 0.294 97 S C -0.211 174.413 174.600 0.040 0.000 1.094 97 S CA -0.190 58.041 58.200 0.052 0.000 0.931 97 S CB 1.053 64.260 63.200 0.012 0.000 1.093 97 S HN 1.589 nan 8.310 nan 0.000 0.488 98 K N 0.386 120.817 120.400 0.051 0.000 2.764 98 K HA 0.747 5.036 4.320 -0.052 0.000 0.239 98 K C -0.816 175.804 176.600 0.032 0.000 1.048 98 K CA 0.274 56.583 56.287 0.036 0.000 1.057 98 K CB -0.103 32.420 32.500 0.040 0.000 1.251 98 K HN 1.755 nan 8.250 nan 0.000 0.524 99 D N -1.037 119.377 120.400 0.025 0.000 2.768 99 D HA 0.816 5.425 4.640 -0.052 0.000 0.327 99 D C -0.135 176.175 176.300 0.016 0.000 1.302 99 D CA 0.238 54.251 54.000 0.023 0.000 0.897 99 D CB 0.386 41.204 40.800 0.030 0.000 1.420 99 D HN 1.161 nan 8.370 nan 0.000 0.494 100 N N -2.250 116.459 118.700 0.015 0.000 2.629 100 N HA 0.976 5.685 4.740 -0.052 0.000 0.279 100 N C 1.254 176.771 175.510 0.011 0.000 1.344 100 N CA 0.520 53.576 53.050 0.011 0.000 0.789 100 N CB 1.290 39.782 38.487 0.009 0.000 1.508 100 N HN 2.445 nan 8.380 nan 0.000 0.516 101 V N -2.201 117.717 119.914 0.007 0.000 4.654 101 V HA 0.052 4.141 4.120 -0.052 0.000 0.261 101 V C 1.142 177.241 176.094 0.008 0.000 0.471 101 V CA 2.903 65.207 62.300 0.006 0.000 0.802 101 V CB -1.658 30.170 31.823 0.007 0.000 0.768 101 V HN 2.168 nan 8.190 nan 0.000 1.286 102 G N -2.122 106.683 108.800 0.008 0.000 3.321 102 G HA2 0.904 4.833 3.960 -0.052 0.000 0.169 102 G HA3 0.904 4.833 3.960 -0.052 0.000 0.169 102 G C 0.168 175.072 174.900 0.006 0.000 1.153 102 G CA 0.942 46.048 45.100 0.011 0.000 1.007 102 G HN 1.859 nan 8.290 nan 0.000 0.668 103 K N -0.987 119.418 120.400 0.009 0.000 2.386 103 K HA 0.760 5.049 4.320 -0.052 0.000 0.249 103 K C 0.979 177.575 176.600 -0.008 0.000 1.055 103 K CA 0.199 56.486 56.287 -0.001 0.000 0.930 103 K CB -0.526 31.973 32.500 -0.003 0.000 1.230 103 K HN 1.761 nan 8.250 nan 0.000 0.507 104 V N 0.473 120.377 119.914 -0.017 0.000 2.743 104 V HA 0.482 4.570 4.120 -0.052 0.000 0.356 104 V C 1.384 177.464 176.094 -0.023 0.000 1.594 104 V CA 1.605 63.894 62.300 -0.018 0.000 1.652 104 V CB -1.872 29.940 31.823 -0.019 0.000 1.389 104 V HN 1.850 nan 8.190 nan 0.000 0.514 105 T N -0.667 113.877 114.554 -0.018 0.000 4.146 105 T HA 0.103 4.422 4.350 -0.052 0.000 0.336 105 T C 1.173 175.845 174.700 -0.047 0.000 0.762 105 T CA 1.595 63.684 62.100 -0.017 0.000 1.914 105 T CB -1.508 67.356 68.868 -0.008 0.000 1.897 105 T HN 2.268 nan 8.240 nan 0.000 0.862 106 G N -1.444 107.307 108.800 -0.081 0.000 2.730 106 G HA2 0.899 4.828 3.960 -0.052 0.000 0.289 106 G HA3 0.899 4.828 3.960 -0.052 0.000 0.289 106 G C 0.625 175.350 174.900 -0.292 0.000 1.341 106 G CA 0.094 45.090 45.100 -0.173 0.000 0.932 106 G HN 1.063 nan 8.290 nan 0.000 0.481 107 G N -1.163 107.255 108.800 -0.637 0.000 2.486 107 G HA2 0.460 4.389 3.960 -0.052 0.000 0.272 107 G HA3 0.460 4.389 3.960 -0.052 0.000 0.272 107 G C 0.338 174.992 174.900 -0.410 0.000 1.426 107 G CA 0.247 44.675 45.100 -1.120 0.000 1.058 107 G HN 0.564 nan 8.290 nan 0.000 0.531 108 K N -2.630 117.643 120.400 -0.213 0.000 3.183 108 K HA 0.177 4.465 4.320 -0.052 0.000 0.233 108 K C 0.152 176.787 176.600 0.057 0.000 2.202 108 K CA 0.344 56.657 56.287 0.045 0.000 1.490 108 K CB 0.434 33.049 32.500 0.192 0.000 2.493 108 K HN 0.542 nan 8.250 nan 0.000 0.551 109 T N 0.239 114.758 114.554 -0.058 0.000 2.868 109 T HA 0.589 4.907 4.350 -0.052 0.000 0.306 109 T C -1.373 173.037 174.700 -0.485 0.000 1.224 109 T CA -0.420 61.395 62.100 -0.474 0.000 1.012 109 T CB 1.201 69.538 68.868 -0.884 0.000 1.221 109 T HN 0.248 nan 8.240 nan 0.000 0.499 110 c N 3.763 121.880 118.600 -0.805 0.000 2.667 110 c HA 0.972 5.511 4.570 -0.052 0.000 0.323 110 c C -0.193 173.424 174.090 -0.789 0.000 1.214 110 c CA -0.713 55.098 56.329 -0.863 0.000 1.721 110 c CB 0.927 42.744 42.510 -1.154 0.000 2.275 110 c HN 1.064 nan 8.230 nan 0.000 0.491 111 M N 0.470 119.760 119.600 -0.517 0.000 3.084 111 M HA 0.651 5.100 4.480 -0.052 0.000 0.273 111 M C -2.307 173.796 176.300 -0.328 0.000 1.242 111 M CA -0.706 54.458 55.300 -0.227 0.000 0.819 111 M CB 1.676 34.171 32.600 -0.174 0.000 1.625 111 M HN 0.568 nan 8.290 nan 0.000 0.493 112 Y N 0.068 120.429 120.300 0.102 0.000 2.462 112 Y HA 0.687 5.201 4.550 -0.059 0.000 0.346 112 Y C 0.945 176.875 175.900 0.051 0.000 0.976 112 Y CA 0.445 58.600 58.100 0.093 0.000 1.044 112 Y CB 2.005 40.545 38.460 0.133 0.000 1.230 112 Y HN 1.143 nan 8.280 nan 0.000 0.455 113 G N 1.578 110.477 108.800 0.166 0.000 2.614 113 G HA2 -0.022 3.907 3.960 -0.052 0.000 0.303 113 G HA3 -0.022 3.907 3.960 -0.052 0.000 0.303 113 G C 1.003 175.881 174.900 -0.038 0.000 1.270 113 G CA 0.585 45.718 45.100 0.055 0.000 0.988 113 G HN 2.045 nan 8.290 nan 0.000 0.551 114 G N -1.645 107.116 108.800 -0.065 0.000 2.143 114 G HA2 -0.111 3.818 3.960 -0.052 0.000 0.248 114 G HA3 -0.111 3.818 3.960 -0.052 0.000 0.248 114 G C 0.262 175.068 174.900 -0.155 0.000 0.991 114 G CA 0.853 45.900 45.100 -0.088 0.000 0.689 114 G HN 1.482 nan 8.290 nan 0.000 0.522 115 I N 1.519 121.935 120.570 -0.257 0.000 2.404 115 I HA 0.610 4.749 4.170 -0.052 0.000 0.293 115 I C 0.418 176.269 176.117 -0.444 0.000 0.992 115 I CA -0.264 60.787 61.300 -0.414 0.000 1.149 115 I CB 2.091 39.684 38.000 -0.678 0.000 1.315 115 I HN 0.248 nan 8.210 nan 0.000 0.446 116 T N 1.811 116.199 114.554 -0.278 0.000 2.912 116 T HA 0.362 4.681 4.350 -0.052 0.000 0.299 116 T C -0.624 174.049 174.700 -0.046 0.000 1.052 116 T CA -1.077 60.938 62.100 -0.143 0.000 0.996 116 T CB 1.928 70.739 68.868 -0.095 0.000 1.070 116 T HN 0.529 nan 8.240 nan 0.000 0.465 117 K N 0.878 121.309 120.400 0.053 0.000 2.448 117 K HA 0.010 4.299 4.320 -0.052 0.000 0.278 117 K C 0.935 177.547 176.600 0.021 0.000 1.009 117 K CA 0.010 56.350 56.287 0.089 0.000 0.995 117 K CB 0.314 32.867 32.500 0.088 0.000 0.917 117 K HN 0.895 nan 8.250 nan 0.000 0.481 118 H N 3.059 122.127 119.070 -0.003 0.000 2.372 118 H HA 0.047 4.571 4.556 -0.052 0.000 0.301 118 H C -0.405 174.902 175.328 -0.034 0.000 1.065 118 H CA 1.035 57.085 56.048 0.002 0.000 1.364 118 H CB 0.257 30.070 29.762 0.086 0.000 1.406 118 H HN 0.659 nan 8.280 nan 0.000 0.521 119 E N 0.218 120.347 120.200 -0.118 0.000 2.480 119 E HA 0.144 4.463 4.350 -0.052 0.000 0.258 119 E C 0.837 177.319 176.600 -0.196 0.000 0.984 119 E CA 0.571 56.877 56.400 -0.156 0.000 0.930 119 E CB 0.246 29.940 29.700 -0.010 0.000 0.936 119 E HN 0.733 nan 8.360 nan 0.000 0.466 120 G N 3.850 112.525 108.800 -0.208 0.000 2.187 120 G HA2 -0.394 3.535 3.960 -0.052 0.000 0.261 120 G HA3 -0.394 3.535 3.960 -0.052 0.000 0.261 120 G C 0.517 175.255 174.900 -0.270 0.000 1.000 120 G CA 0.675 45.664 45.100 -0.185 0.000 0.718 120 G HN 0.734 nan 8.290 nan 0.000 0.519 121 N N -0.477 117.963 118.700 -0.434 0.000 2.214 121 N HA 0.072 4.781 4.740 -0.052 0.000 0.214 121 N C -0.236 174.801 175.510 -0.787 0.000 1.132 121 N CA -0.298 52.419 53.050 -0.555 0.000 0.856 121 N CB 0.231 38.403 38.487 -0.525 0.000 1.020 121 N HN 0.460 nan 8.380 nan 0.000 0.509 122 H N -0.550 118.323 119.070 -0.329 0.000 2.731 122 H HA 0.240 4.765 4.556 -0.052 0.000 0.368 122 H C -0.649 174.483 175.328 -0.327 0.000 1.168 122 H CA -0.376 55.482 56.048 -0.317 0.000 1.181 122 H CB 0.947 30.624 29.762 -0.142 0.000 1.743 122 H HN -0.062 nan 8.280 nan 0.000 0.547 123 F N 0.735 120.752 119.950 0.111 0.000 2.410 123 F HA 0.069 4.565 4.527 -0.051 0.000 0.334 123 F C 1.347 177.174 175.800 0.044 0.000 1.134 123 F CA -0.178 57.852 58.000 0.051 0.000 1.227 123 F CB 0.461 39.483 39.000 0.036 0.000 1.194 123 F HN 0.325 nan 8.300 nan 0.000 0.571 124 D N 0.976 121.510 120.400 0.223 0.000 2.368 124 D HA 0.006 4.615 4.640 -0.052 0.000 0.240 124 D C 0.346 176.714 176.300 0.113 0.000 1.169 124 D CA 0.448 54.524 54.000 0.126 0.000 0.906 124 D CB 0.284 41.139 40.800 0.091 0.000 1.187 124 D HN 0.577 nan 8.370 nan 0.000 0.435 125 N N -0.106 118.638 118.700 0.073 0.000 2.708 125 N HA -0.184 4.525 4.740 -0.052 0.000 0.251 125 N C 0.771 176.314 175.510 0.055 0.000 1.123 125 N CA 0.969 54.051 53.050 0.053 0.000 0.739 125 N CB -1.379 37.132 38.487 0.040 0.000 1.113 125 N HN 0.734 nan 8.380 nan 0.000 0.561 126 G N -0.975 107.869 108.800 0.074 0.000 2.283 126 G HA2 -0.400 3.529 3.960 -0.052 0.000 0.280 126 G HA3 -0.400 3.529 3.960 -0.052 0.000 0.280 126 G C -0.082 174.862 174.900 0.073 0.000 1.029 126 G CA 0.523 45.663 45.100 0.068 0.000 0.840 126 G HN 0.742 nan 8.290 nan 0.000 0.505 127 N N -0.944 117.814 118.700 0.096 0.000 2.503 127 N HA 0.587 5.296 4.740 -0.052 0.000 0.267 127 N C 0.280 175.812 175.510 0.037 0.000 1.214 127 N CA -0.351 52.714 53.050 0.025 0.000 0.959 127 N CB 0.833 39.293 38.487 -0.044 0.000 1.142 127 N HN 0.230 nan 8.380 nan 0.000 0.455 128 L N 1.260 122.448 121.223 -0.058 0.000 2.334 128 L HA 0.351 4.660 4.340 -0.052 0.000 0.273 128 L C -0.251 176.486 176.870 -0.221 0.000 1.013 128 L CA -0.863 53.950 54.840 -0.044 0.000 0.816 128 L CB 1.808 43.863 42.059 -0.006 0.000 1.278 128 L HN 0.438 nan 8.230 nan 0.000 0.431 129 Q N 2.032 121.711 119.800 -0.201 0.000 2.290 129 Q HA 0.300 4.609 4.340 -0.052 0.000 0.259 129 Q C -1.138 174.791 176.000 -0.117 0.000 0.941 129 Q CA -0.194 55.447 55.803 -0.270 0.000 0.912 129 Q CB 1.170 29.779 28.738 -0.215 0.000 1.244 129 Q HN 0.460 nan 8.270 nan 0.000 0.441 130 N N 1.840 120.463 118.700 -0.129 0.000 2.455 130 N HA 0.450 5.159 4.740 -0.052 0.000 0.280 130 N C -1.458 173.990 175.510 -0.103 0.000 1.055 130 N CA -0.384 52.605 53.050 -0.101 0.000 0.961 130 N CB 1.481 39.909 38.487 -0.099 0.000 1.121 130 N HN 0.301 nan 8.380 nan 0.000 0.476 131 V N 2.961 122.807 119.914 -0.113 0.000 2.448 131 V HA 0.311 4.400 4.120 -0.052 0.000 0.295 131 V C -0.385 175.578 176.094 -0.218 0.000 1.025 131 V CA -0.869 61.353 62.300 -0.131 0.000 0.859 131 V CB 1.466 33.231 31.823 -0.097 0.000 0.988 131 V HN 0.475 nan 8.190 nan 0.000 0.431 132 L N 6.621 127.711 121.223 -0.222 0.000 2.331 132 L HA 0.497 4.806 4.340 -0.052 0.000 0.278 132 L C -0.461 176.165 176.870 -0.407 0.000 1.106 132 L CA 0.430 55.089 54.840 -0.301 0.000 0.824 132 L CB 0.615 42.545 42.059 -0.214 0.000 1.142 132 L HN 0.409 nan 8.230 nan 0.000 0.443 133 I N 5.834 126.018 120.570 -0.643 0.000 2.382 133 I HA 0.398 4.537 4.170 -0.052 0.000 0.286 133 I C 0.019 175.797 176.117 -0.565 0.000 1.002 133 I CA -0.415 60.443 61.300 -0.737 0.000 1.135 133 I CB 1.254 38.449 38.000 -1.341 0.000 1.288 133 I HN 0.599 nan 8.210 nan 0.000 0.448 134 R N 4.656 124.946 120.500 -0.350 0.000 2.229 134 R HA 0.535 4.844 4.340 -0.052 0.000 0.328 134 R C -0.365 175.771 176.300 -0.274 0.000 1.009 134 R CA -0.573 55.357 56.100 -0.282 0.000 0.864 134 R CB 2.115 32.310 30.300 -0.176 0.000 1.085 134 R HN 0.549 nan 8.270 nan 0.000 0.453 135 V N 1.559 121.299 119.914 -0.289 0.000 2.427 135 V HA 0.500 4.588 4.120 -0.052 0.000 0.286 135 V C -1.146 174.700 176.094 -0.412 0.000 1.034 135 V CA -0.676 61.483 62.300 -0.235 0.000 0.893 135 V CB 0.987 32.768 31.823 -0.070 0.000 0.982 135 V HN 0.547 nan 8.190 nan 0.000 0.452 136 Y N 2.456 122.561 120.300 -0.325 0.000 2.341 136 Y HA 0.632 5.151 4.550 -0.052 0.000 0.338 136 Y C 0.312 176.119 175.900 -0.155 0.000 0.965 136 Y CA -0.634 57.327 58.100 -0.232 0.000 1.108 136 Y CB 1.966 40.255 38.460 -0.285 0.000 1.180 136 Y HN 0.721 nan 8.280 nan 0.000 0.458 137 E N 3.325 123.550 120.200 0.042 0.000 2.155 137 E HA 0.264 4.582 4.350 -0.052 0.000 0.264 137 E C -0.751 175.908 176.600 0.098 0.000 0.886 137 E CA -0.719 55.722 56.400 0.069 0.000 0.752 137 E CB 0.799 30.553 29.700 0.089 0.000 1.133 137 E HN 0.584 nan 8.360 nan 0.000 0.414 138 N N 3.775 122.540 118.700 0.108 0.000 2.714 138 N HA -0.236 4.473 4.740 -0.052 0.000 0.252 138 N C -0.807 174.762 175.510 0.098 0.000 1.014 138 N CA 1.176 54.283 53.050 0.095 0.000 0.735 138 N CB -0.850 37.685 38.487 0.079 0.000 0.924 138 N HN 0.786 nan 8.380 nan 0.000 0.540 139 K N -2.561 117.920 120.400 0.135 0.000 3.160 139 K HA -0.267 4.022 4.320 -0.052 0.000 0.280 139 K C 0.117 176.834 176.600 0.195 0.000 1.154 139 K CA 1.045 57.428 56.287 0.160 0.000 0.822 139 K CB -0.677 31.875 32.500 0.087 0.000 1.239 139 K HN 0.557 nan 8.250 nan 0.000 0.489 140 R N 1.275 121.883 120.500 0.180 0.000 2.532 140 R HA 0.183 4.492 4.340 -0.052 0.000 0.297 140 R C -0.998 175.272 176.300 -0.049 0.000 0.984 140 R CA -0.497 55.658 56.100 0.090 0.000 0.884 140 R CB 1.078 31.402 30.300 0.040 0.000 1.182 140 R HN 0.231 nan 8.270 nan 0.000 0.442 141 N N 2.993 121.565 118.700 -0.214 0.000 2.549 141 N HA -0.050 4.659 4.740 -0.052 0.000 0.267 141 N C 0.950 176.293 175.510 -0.278 0.000 1.182 141 N CA -0.035 52.683 53.050 -0.553 0.000 1.019 141 N CB 0.769 38.886 38.487 -0.617 0.000 1.380 141 N HN 0.667 nan 8.380 nan 0.000 0.505 142 T N 1.394 115.823 114.554 -0.208 0.000 2.732 142 T HA -0.026 4.293 4.350 -0.052 0.000 0.261 142 T C 1.097 175.743 174.700 -0.089 0.000 1.040 142 T CA 0.696 62.733 62.100 -0.105 0.000 1.145 142 T CB -0.147 68.691 68.868 -0.050 0.000 0.866 142 T HN 0.504 nan 8.240 nan 0.000 0.427 143 I N -1.933 118.582 120.570 -0.093 0.000 2.969 143 I HA 0.782 4.921 4.170 -0.052 0.000 0.307 143 I C -1.637 174.459 176.117 -0.034 0.000 1.149 143 I CA -1.282 60.002 61.300 -0.027 0.000 1.008 143 I CB 2.646 40.682 38.000 0.060 0.000 1.232 143 I HN -0.070 nan 8.210 nan 0.000 0.435 144 S N 3.147 118.848 115.700 0.001 0.000 2.538 144 S HA 0.852 5.291 4.470 -0.052 0.000 0.288 144 S C -0.961 173.664 174.600 0.042 0.000 1.108 144 S CA -0.519 57.649 58.200 -0.054 0.000 0.971 144 S CB 1.648 64.772 63.200 -0.125 0.000 1.041 144 S HN 0.655 nan 8.310 nan 0.000 0.483 145 F N -0.134 119.658 119.950 -0.264 0.000 2.685 145 F HA 0.802 5.298 4.527 -0.052 0.000 0.315 145 F C -0.815 174.767 175.800 -0.362 0.000 1.126 145 F CA -1.102 56.670 58.000 -0.380 0.000 0.950 145 F CB 0.974 39.490 39.000 -0.806 0.000 1.360 145 F HN 0.400 nan 8.300 nan 0.000 0.469 146 E N 1.051 121.114 120.200 -0.229 0.000 2.256 146 E HA 0.652 4.971 4.350 -0.052 0.000 0.267 146 E C -1.277 175.240 176.600 -0.138 0.000 0.892 146 E CA -1.306 54.944 56.400 -0.249 0.000 0.775 146 E CB 3.005 32.619 29.700 -0.142 0.000 1.207 146 E HN 0.686 nan 8.360 nan 0.000 0.420 147 V N -0.890 118.934 119.914 -0.149 0.000 3.046 147 V HA 0.578 4.667 4.120 -0.052 0.000 0.316 147 V C -0.808 175.255 176.094 -0.052 0.000 1.104 147 V CA -0.872 61.399 62.300 -0.048 0.000 1.006 147 V CB 1.836 33.641 31.823 -0.029 0.000 1.058 147 V HN 0.641 nan 8.190 nan 0.000 0.440 148 Q N 0.463 120.249 119.800 -0.024 0.000 2.413 148 Q HA 0.774 5.083 4.340 -0.052 0.000 0.276 148 Q C -0.956 175.031 176.000 -0.023 0.000 1.099 148 Q CA -0.613 55.175 55.803 -0.024 0.000 0.814 148 Q CB 2.421 31.152 28.738 -0.010 0.000 1.379 148 Q HN 0.955 nan 8.270 nan 0.000 0.436 149 T N -0.354 114.206 114.554 0.010 0.000 2.894 149 T HA 0.186 4.505 4.350 -0.052 0.000 0.309 149 T C -1.017 173.774 174.700 0.150 0.000 1.208 149 T CA -0.582 61.538 62.100 0.033 0.000 1.016 149 T CB 1.114 69.987 68.868 0.010 0.000 1.192 149 T HN 0.742 nan 8.240 nan 0.000 0.491 150 D N 1.919 122.426 120.400 0.179 0.000 2.349 150 D HA 0.161 4.770 4.640 -0.052 0.000 0.214 150 D C 0.093 176.616 176.300 0.371 0.000 1.063 150 D CA -0.066 54.117 54.000 0.306 0.000 0.847 150 D CB 0.238 41.155 40.800 0.194 0.000 0.933 150 D HN 0.404 nan 8.370 nan 0.000 0.513 151 K N 0.618 121.140 120.400 0.202 0.000 2.138 151 K HA 0.326 4.614 4.320 -0.052 0.000 0.263 151 K C 0.796 177.301 176.600 -0.158 0.000 0.965 151 K CA -0.672 55.588 56.287 -0.046 0.000 0.868 151 K CB 2.356 34.821 32.500 -0.059 0.000 1.083 151 K HN -0.227 nan 8.250 nan 0.000 0.443 152 K N 0.491 120.606 120.400 -0.474 0.000 2.007 152 K HA -0.047 4.242 4.320 -0.052 0.000 0.206 152 K C 0.852 177.372 176.600 -0.133 0.000 1.047 152 K CA 0.891 56.916 56.287 -0.437 0.000 0.937 152 K CB 0.140 32.327 32.500 -0.522 0.000 0.718 152 K HN 0.378 nan 8.250 nan 0.000 0.438 153 S N 1.278 116.890 115.700 -0.146 0.000 2.448 153 S HA 0.307 4.746 4.470 -0.052 0.000 0.320 153 S C -0.958 173.603 174.600 -0.065 0.000 1.071 153 S CA -0.734 57.423 58.200 -0.071 0.000 1.113 153 S CB 0.986 64.144 63.200 -0.071 0.000 0.972 153 S HN 0.052 nan 8.310 nan 0.000 0.465 154 V N 5.386 125.284 119.914 -0.025 0.000 2.815 154 V HA 0.749 4.838 4.120 -0.052 0.000 0.314 154 V C 0.297 176.377 176.094 -0.022 0.000 1.064 154 V CA -0.469 61.812 62.300 -0.032 0.000 0.952 154 V CB 2.084 33.897 31.823 -0.017 0.000 1.020 154 V HN 1.023 nan 8.190 nan 0.000 0.439 155 T N 3.531 118.059 114.554 -0.043 0.000 2.918 155 T HA 0.425 4.744 4.350 -0.052 0.000 0.302 155 T C 1.251 175.944 174.700 -0.012 0.000 1.045 155 T CA 0.195 62.272 62.100 -0.038 0.000 1.114 155 T CB 1.332 70.167 68.868 -0.056 0.000 0.965 155 T HN 1.306 nan 8.240 nan 0.000 0.540 156 A N 1.324 124.133 122.820 -0.018 0.000 1.972 156 A HA -0.123 4.166 4.320 -0.052 0.000 0.219 156 A C 2.407 180.072 177.584 0.134 0.000 1.169 156 A CA 1.768 53.772 52.037 -0.056 0.000 0.635 156 A CB -0.998 17.868 19.000 -0.224 0.000 0.810 156 A HN 1.006 nan 8.150 nan 0.000 0.446 157 Q N -0.308 119.498 119.800 0.011 0.000 2.061 157 Q HA -0.264 4.045 4.340 -0.052 0.000 0.204 157 Q C 2.091 178.063 176.000 -0.046 0.000 0.984 157 Q CA 2.009 57.664 55.803 -0.246 0.000 0.846 157 Q CB -0.220 28.160 28.738 -0.597 0.000 0.902 157 Q HN 0.804 nan 8.270 nan 0.000 0.421 158 E N -0.031 120.143 120.200 -0.043 0.000 2.058 158 E HA -0.208 4.111 4.350 -0.052 0.000 0.194 158 E C 2.099 178.649 176.600 -0.084 0.000 0.997 158 E CA 1.235 57.530 56.400 -0.176 0.000 0.801 158 E CB -0.124 29.309 29.700 -0.443 0.000 0.746 158 E HN 0.453 nan 8.360 nan 0.000 0.450 159 L N 0.775 122.029 121.223 0.051 0.000 2.056 159 L HA -0.176 4.133 4.340 -0.052 0.000 0.207 159 L C 2.520 179.534 176.870 0.240 0.000 1.078 159 L CA 1.275 56.199 54.840 0.141 0.000 0.749 159 L CB -0.514 41.705 42.059 0.267 0.000 0.901 159 L HN 0.229 nan 8.230 nan 0.000 0.433 160 D N 0.776 121.415 120.400 0.399 0.000 2.104 160 D HA -0.192 4.417 4.640 -0.052 0.000 0.194 160 D C 2.191 178.710 176.300 0.366 0.000 0.994 160 D CA 1.436 55.709 54.000 0.455 0.000 0.830 160 D CB -0.034 41.173 40.800 0.678 0.000 0.959 160 D HN 0.238 nan 8.370 nan 0.000 0.452 161 I N 0.182 120.998 120.570 0.411 0.000 2.163 161 I HA -0.277 3.862 4.170 -0.052 0.000 0.243 161 I C 2.433 178.785 176.117 0.393 0.000 1.085 161 I CA 1.229 62.848 61.300 0.532 0.000 1.347 161 I CB -0.184 38.123 38.000 0.512 0.000 1.044 161 I HN 0.009 nan 8.210 nan 0.000 0.408 162 K N 0.704 121.259 120.400 0.257 0.000 2.097 162 K HA -0.109 4.180 4.320 -0.052 0.000 0.205 162 K C 2.253 179.022 176.600 0.283 0.000 1.050 162 K CA 1.370 57.787 56.287 0.217 0.000 0.938 162 K CB -0.231 32.324 32.500 0.092 0.000 0.718 162 K HN 0.321 nan 8.250 nan 0.000 0.442 163 A N 1.712 124.691 122.820 0.266 0.000 1.898 163 A HA -0.150 4.139 4.320 -0.052 0.000 0.216 163 A C 2.024 179.802 177.584 0.323 0.000 1.181 163 A CA 1.198 53.444 52.037 0.349 0.000 0.620 163 A CB -0.307 18.806 19.000 0.188 0.000 0.819 163 A HN 0.187 nan 8.150 nan 0.000 0.442 164 R N -0.707 119.921 120.500 0.213 0.000 2.115 164 R HA -0.105 4.204 4.340 -0.052 0.000 0.226 164 R C 2.080 178.497 176.300 0.195 0.000 1.100 164 R CA 1.285 57.456 56.100 0.119 0.000 0.980 164 R CB -0.441 29.819 30.300 -0.066 0.000 0.875 164 R HN 0.658 nan 8.270 nan 0.000 0.445 165 N N 0.935 119.806 118.700 0.284 0.000 2.120 165 N HA -0.206 4.503 4.740 -0.052 0.000 0.188 165 N C 1.486 177.101 175.510 0.175 0.000 1.024 165 N CA 1.234 54.446 53.050 0.270 0.000 0.852 165 N CB -0.207 38.462 38.487 0.303 0.000 1.003 165 N HN 0.131 nan 8.380 nan 0.000 0.424 166 F N 0.752 120.709 119.950 0.012 0.000 2.075 166 F HA 0.004 4.499 4.527 -0.052 0.000 0.297 166 F C 1.904 177.552 175.800 -0.254 0.000 1.113 166 F CA 1.218 59.115 58.000 -0.171 0.000 1.218 166 F CB -0.295 38.480 39.000 -0.376 0.000 0.984 166 F HN 0.051 nan 8.300 nan 0.000 0.472 167 L N -0.044 121.165 121.223 -0.022 0.000 2.131 167 L HA -0.241 4.068 4.340 -0.052 0.000 0.210 167 L C 2.408 179.193 176.870 -0.142 0.000 1.092 167 L CA 1.183 55.951 54.840 -0.120 0.000 0.759 167 L CB -0.626 41.392 42.059 -0.068 0.000 0.903 167 L HN 0.241 nan 8.230 nan 0.000 0.435 168 I N -0.162 120.365 120.570 -0.071 0.000 2.252 168 I HA -0.262 3.877 4.170 -0.052 0.000 0.245 168 I C 2.066 178.153 176.117 -0.050 0.000 1.102 168 I CA 1.099 62.389 61.300 -0.017 0.000 1.385 168 I CB -0.276 37.795 38.000 0.120 0.000 1.064 168 I HN 0.373 nan 8.210 nan 0.000 0.414 169 N N 0.449 119.078 118.700 -0.120 0.000 2.333 169 N HA -0.063 4.646 4.740 -0.052 0.000 0.178 169 N C 1.592 176.948 175.510 -0.256 0.000 1.018 169 N CA 0.854 53.808 53.050 -0.159 0.000 0.882 169 N CB 0.078 38.466 38.487 -0.166 0.000 0.984 169 N HN 0.299 nan 8.380 nan 0.000 0.434 170 K N 0.415 120.565 120.400 -0.417 0.000 2.348 170 K HA 0.181 4.470 4.320 -0.052 0.000 0.194 170 K C 0.815 177.277 176.600 -0.229 0.000 1.052 170 K CA 0.411 56.439 56.287 -0.431 0.000 1.004 170 K CB 0.756 32.747 32.500 -0.849 0.000 0.873 170 K HN -0.012 nan 8.250 nan 0.000 0.523 171 K N 0.751 121.057 120.400 -0.156 0.000 2.533 171 K HA 0.150 4.439 4.320 -0.052 0.000 0.202 171 K C -0.482 176.143 176.600 0.041 0.000 1.096 171 K CA -0.142 56.131 56.287 -0.023 0.000 1.056 171 K CB 0.712 33.231 32.500 0.032 0.000 0.890 171 K HN 0.034 nan 8.250 nan 0.000 0.552 172 N N 1.904 120.597 118.700 -0.010 0.000 2.716 172 N HA -0.224 4.485 4.740 -0.052 0.000 0.250 172 N C 0.985 176.525 175.510 0.050 0.000 1.033 172 N CA 0.454 53.516 53.050 0.018 0.000 0.727 172 N CB -1.056 37.435 38.487 0.006 0.000 0.950 172 N HN 0.184 nan 8.380 nan 0.000 0.541 173 L N -0.300 120.916 121.223 -0.011 0.000 1.997 173 L HA -0.150 4.159 4.340 -0.052 0.000 0.216 173 L C 0.335 177.059 176.870 -0.244 0.000 1.074 173 L CA 2.010 56.747 54.840 -0.172 0.000 0.763 173 L CB -0.186 41.570 42.059 -0.505 0.000 0.890 173 L HN 0.341 nan 8.230 nan 0.000 0.434 174 Y N -0.884 119.474 120.300 0.097 0.000 2.391 174 Y HA 0.542 5.061 4.550 -0.051 0.000 0.341 174 Y C 0.273 176.221 175.900 0.080 0.000 0.965 174 Y CA -1.116 57.026 58.100 0.070 0.000 1.067 174 Y CB 1.348 39.839 38.460 0.051 0.000 1.199 174 Y HN 0.045 nan 8.280 nan 0.000 0.450 175 E N 1.094 121.433 120.200 0.232 0.000 2.334 175 E HA 0.222 4.541 4.350 -0.052 0.000 0.256 175 E C -0.058 176.662 176.600 0.200 0.000 0.958 175 E CA -0.814 55.700 56.400 0.191 0.000 0.821 175 E CB 1.347 31.131 29.700 0.139 0.000 1.269 175 E HN 0.601 nan 8.360 nan 0.000 0.413 176 F N 1.261 121.265 119.950 0.089 0.000 2.102 176 F HA -0.156 4.340 4.527 -0.052 0.000 0.298 176 F C 1.729 177.576 175.800 0.078 0.000 1.105 176 F CA 2.021 60.069 58.000 0.079 0.000 1.239 176 F CB -0.070 38.966 39.000 0.060 0.000 0.991 176 F HN 0.422 nan 8.300 nan 0.000 0.474 177 N N -1.695 116.959 118.700 -0.076 0.000 2.278 177 N HA -0.020 4.689 4.740 -0.052 0.000 0.181 177 N C 0.848 176.319 175.510 -0.064 0.000 1.023 177 N CA 0.758 53.706 53.050 -0.169 0.000 0.862 177 N CB 0.204 38.699 38.487 0.013 0.000 1.003 177 N HN 0.312 nan 8.380 nan 0.000 0.431 178 S N -1.617 114.099 115.700 0.027 0.000 3.341 178 S HA 0.463 4.902 4.470 -0.052 0.000 0.326 178 S C -1.630 173.033 174.600 0.105 0.000 1.178 178 S CA -0.591 57.653 58.200 0.073 0.000 1.002 178 S CB 1.143 64.379 63.200 0.059 0.000 1.385 178 S HN 0.119 nan 8.310 nan 0.000 0.710 179 S N 0.509 116.271 115.700 0.103 0.000 2.569 179 S HA 0.653 5.092 4.470 -0.052 0.000 0.280 179 S C -2.385 172.219 174.600 0.007 0.000 1.111 179 S CA -1.381 56.882 58.200 0.105 0.000 0.887 179 S CB 1.824 65.141 63.200 0.196 0.000 1.095 179 S HN 0.542 nan 8.310 nan 0.000 0.476 180 P HA 0.124 nan 4.420 nan 0.000 0.241 180 P C -0.613 176.410 177.300 -0.462 0.000 1.191 180 P CA 0.427 63.334 63.100 -0.321 0.000 0.771 180 P CB -0.124 31.294 31.700 -0.470 0.000 0.929 181 Y N -0.144 120.163 120.300 0.010 0.000 2.420 181 Y HA 0.276 4.795 4.550 -0.052 0.000 0.334 181 Y C 1.825 177.752 175.900 0.045 0.000 1.094 181 Y CA -0.669 57.441 58.100 0.017 0.000 1.126 181 Y CB 1.277 39.732 38.460 -0.008 0.000 1.217 181 Y HN -0.262 nan 8.280 nan 0.000 0.462 182 E N 1.026 121.350 120.200 0.207 0.000 2.057 182 E HA 0.011 4.329 4.350 -0.052 0.000 0.190 182 E C 0.126 176.828 176.600 0.170 0.000 0.969 182 E CA 1.178 57.670 56.400 0.153 0.000 0.812 182 E CB 0.158 29.928 29.700 0.116 0.000 0.777 182 E HN 0.694 nan 8.360 nan 0.000 0.455 183 T N -2.756 111.902 114.554 0.174 0.000 2.916 183 T HA 0.813 5.132 4.350 -0.052 0.000 0.292 183 T C -0.037 174.752 174.700 0.148 0.000 1.064 183 T CA -0.565 61.636 62.100 0.168 0.000 1.011 183 T CB 1.903 70.860 68.868 0.149 0.000 1.152 183 T HN 0.222 nan 8.240 nan 0.000 0.510 184 G N 0.996 109.898 108.800 0.169 0.000 2.717 184 G HA2 0.566 4.495 3.960 -0.052 0.000 0.300 184 G HA3 0.566 4.495 3.960 -0.052 0.000 0.300 184 G C -1.706 173.334 174.900 0.233 0.000 1.424 184 G CA -0.961 44.199 45.100 0.100 0.000 1.033 184 G HN 1.164 nan 8.290 nan 0.000 0.577 185 Y N 0.514 120.855 120.300 0.070 0.000 2.534 185 Y HA 0.820 5.339 4.550 -0.052 0.000 0.345 185 Y C -1.021 174.964 175.900 0.141 0.000 1.031 185 Y CA -1.809 56.381 58.100 0.151 0.000 1.022 185 Y CB 1.963 40.461 38.460 0.063 0.000 1.292 185 Y HN 0.601 nan 8.280 nan 0.000 0.459 186 I N 3.720 124.479 120.570 0.316 0.000 2.354 186 I HA 0.454 4.593 4.170 -0.052 0.000 0.292 186 I C -1.063 175.145 176.117 0.152 0.000 0.989 186 I CA -0.784 60.573 61.300 0.095 0.000 1.188 186 I CB 1.029 39.097 38.000 0.112 0.000 1.342 186 I HN 0.832 nan 8.210 nan 0.000 0.457 187 K N 7.067 127.444 120.400 -0.039 0.000 2.292 187 K HA 0.467 4.756 4.320 -0.052 0.000 0.257 187 K C -1.843 174.538 176.600 -0.364 0.000 0.940 187 K CA -0.522 55.763 56.287 -0.003 0.000 0.811 187 K CB 1.158 33.755 32.500 0.163 0.000 1.120 187 K HN 0.436 nan 8.250 nan 0.000 0.428 188 F N 4.344 123.991 119.950 -0.505 0.000 2.436 188 F HA 0.437 4.934 4.527 -0.050 0.000 0.340 188 F C -0.258 175.269 175.800 -0.455 0.000 1.113 188 F CA -0.855 56.772 58.000 -0.621 0.000 1.022 188 F CB 1.174 39.426 39.000 -1.247 0.000 1.128 188 F HN 0.287 nan 8.300 nan 0.000 0.466 189 I N 2.851 123.371 120.570 -0.084 0.000 2.382 189 I HA 0.252 4.391 4.170 -0.052 0.000 0.285 189 I C -0.191 175.944 176.117 0.031 0.000 1.007 189 I CA -0.527 60.760 61.300 -0.022 0.000 1.142 189 I CB 1.209 39.193 38.000 -0.027 0.000 1.289 189 I HN 0.546 nan 8.210 nan 0.000 0.453 190 E N 3.815 124.060 120.200 0.075 0.000 2.314 190 E HA 0.199 4.518 4.350 -0.052 0.000 0.262 190 E C 0.555 177.191 176.600 0.059 0.000 1.093 190 E CA -0.409 56.047 56.400 0.093 0.000 0.908 190 E CB 0.993 30.775 29.700 0.137 0.000 1.091 190 E HN 0.563 nan 8.360 nan 0.000 0.425 191 N N 1.180 119.911 118.700 0.052 0.000 2.258 191 N HA -0.188 4.521 4.740 -0.052 0.000 0.187 191 N C 1.001 176.530 175.510 0.032 0.000 1.012 191 N CA 1.058 54.129 53.050 0.035 0.000 0.870 191 N CB 0.033 38.540 38.487 0.033 0.000 0.977 191 N HN 0.375 nan 8.380 nan 0.000 0.434 192 N N -0.494 118.230 118.700 0.040 0.000 2.370 192 N HA 0.099 4.808 4.740 -0.052 0.000 0.198 192 N C 0.993 176.525 175.510 0.036 0.000 1.156 192 N CA 0.800 53.871 53.050 0.034 0.000 0.839 192 N CB 0.164 38.671 38.487 0.034 0.000 0.989 192 N HN 0.220 nan 8.380 nan 0.000 0.468 193 G N -0.214 108.610 108.800 0.039 0.000 2.199 193 G HA2 -0.362 3.567 3.960 -0.052 0.000 0.254 193 G HA3 -0.362 3.567 3.960 -0.052 0.000 0.254 193 G C 0.011 174.944 174.900 0.055 0.000 0.982 193 G CA 0.144 45.267 45.100 0.038 0.000 0.632 193 G HN 0.729 nan 8.290 nan 0.000 0.529 194 N N 1.365 120.110 118.700 0.075 0.000 2.492 194 N HA 0.486 5.195 4.740 -0.052 0.000 0.262 194 N C 0.385 175.985 175.510 0.149 0.000 1.202 194 N CA 1.252 54.369 53.050 0.110 0.000 0.926 194 N CB 0.608 39.168 38.487 0.122 0.000 1.078 194 N HN 0.670 nan 8.380 nan 0.000 0.454 195 T N 0.185 114.841 114.554 0.170 0.000 2.903 195 T HA 0.748 5.067 4.350 -0.052 0.000 0.299 195 T C -0.742 174.124 174.700 0.276 0.000 1.093 195 T CA -0.868 61.323 62.100 0.151 0.000 1.002 195 T CB 0.720 69.643 68.868 0.091 0.000 1.127 195 T HN 0.445 nan 8.240 nan 0.000 0.488 196 F N -0.920 119.090 119.950 0.099 0.000 2.693 196 F HA 0.876 5.374 4.527 -0.049 0.000 0.309 196 F C -1.886 173.959 175.800 0.075 0.000 1.129 196 F CA -1.467 56.523 58.000 -0.016 0.000 0.948 196 F CB 1.280 40.183 39.000 -0.161 0.000 1.315 196 F HN 0.955 nan 8.300 nan 0.000 0.447 197 W N 0.663 121.981 121.300 0.030 0.000 3.118 197 W HA 0.718 5.350 4.660 -0.047 0.000 0.328 197 W C -2.763 173.768 176.519 0.020 0.000 1.239 197 W CA -1.827 55.499 57.345 -0.031 0.000 1.176 197 W CB 0.868 30.381 29.460 0.089 0.000 1.433 197 W HN 0.772 nan 8.180 nan 0.000 0.562 198 Y N 1.080 121.711 120.300 0.552 0.000 2.446 198 Y HA 0.183 4.702 4.550 -0.051 0.000 0.345 198 Y C 0.298 176.530 175.900 0.553 0.000 0.984 198 Y CA -1.107 57.193 58.100 0.332 0.000 1.058 198 Y CB 2.075 40.700 38.460 0.276 0.000 1.220 198 Y HN 0.246 nan 8.280 nan 0.000 0.455 199 D N 2.871 123.636 120.400 0.608 0.000 2.351 199 D HA 0.133 4.742 4.640 -0.052 0.000 0.251 199 D C 0.199 176.796 176.300 0.495 0.000 1.137 199 D CA 0.160 54.465 54.000 0.509 0.000 0.879 199 D CB 1.270 42.209 40.800 0.233 0.000 1.181 199 D HN 0.645 nan 8.370 nan 0.000 0.448 200 M N 2.424 122.281 119.600 0.428 0.000 2.502 200 M HA 0.092 4.540 4.480 -0.052 0.000 0.243 200 M C 0.200 176.700 176.300 0.335 0.000 1.130 200 M CA 0.264 55.807 55.300 0.405 0.000 1.055 200 M CB 0.307 33.073 32.600 0.277 0.000 1.457 200 M HN 0.181 nan 8.290 nan 0.000 0.488 201 M N 1.629 121.407 119.600 0.295 0.000 2.537 201 M HA 0.454 4.903 4.480 -0.052 0.000 0.324 201 M C -2.372 174.018 176.300 0.151 0.000 1.187 201 M CA -2.681 52.722 55.300 0.173 0.000 0.993 201 M CB 0.828 33.558 32.600 0.218 0.000 1.666 201 M HN -0.226 nan 8.290 nan 0.000 0.461 202 P HA 0.228 nan 4.420 nan 0.000 0.274 202 P C -0.791 176.401 177.300 -0.179 0.000 1.231 202 P CA -0.349 62.552 63.100 -0.332 0.000 0.790 202 P CB 0.407 31.374 31.700 -1.222 0.000 0.951 203 A N 4.804 127.519 122.820 -0.174 0.000 2.507 203 A HA 0.293 4.582 4.320 -0.052 0.000 0.235 203 A C -1.718 175.803 177.584 -0.106 0.000 1.070 203 A CA -0.924 50.807 52.037 -0.510 0.000 0.768 203 A CB -1.453 17.440 19.000 -0.178 0.000 1.011 203 A HN 0.482 nan 8.150 nan 0.000 0.502 204 P HA 0.415 nan 4.420 nan 0.000 0.268 204 P C 0.401 177.771 177.300 0.117 0.000 1.208 204 P CA 1.129 64.273 63.100 0.073 0.000 0.777 204 P CB 0.791 32.510 31.700 0.032 0.000 0.875 205 G N 2.412 111.277 108.800 0.108 0.000 2.334 205 G HA2 0.005 3.934 3.960 -0.052 0.000 0.315 205 G HA3 0.005 3.934 3.960 -0.052 0.000 0.315 205 G C -0.479 174.374 174.900 -0.079 0.000 1.284 205 G CA 0.071 45.197 45.100 0.043 0.000 0.985 205 G HN 0.514 nan 8.290 nan 0.000 0.504 206 D N -0.653 119.691 120.400 -0.094 0.000 2.369 206 D HA 0.292 4.901 4.640 -0.052 0.000 0.211 206 D C 0.668 176.877 176.300 -0.152 0.000 1.077 206 D CA 0.467 54.343 54.000 -0.207 0.000 0.842 206 D CB 0.552 41.276 40.800 -0.127 0.000 0.947 206 D HN 0.450 nan 8.370 nan 0.000 0.509 207 K N -0.292 120.127 120.400 0.031 0.000 2.426 207 K HA 0.423 4.712 4.320 -0.052 0.000 0.251 207 K C -1.786 175.066 176.600 0.419 0.000 0.941 207 K CA -1.048 55.338 56.287 0.165 0.000 0.808 207 K CB 2.233 34.791 32.500 0.097 0.000 1.265 207 K HN -0.033 nan 8.250 nan 0.000 0.432 208 F N 2.566 122.662 119.950 0.244 0.000 2.427 208 F HA 0.242 4.740 4.527 -0.049 0.000 0.348 208 F C -0.700 175.143 175.800 0.072 0.000 1.125 208 F CA -1.204 56.897 58.000 0.168 0.000 0.989 208 F CB 1.054 40.120 39.000 0.111 0.000 1.165 208 F HN 0.349 nan 8.300 nan 0.000 0.442 209 D N 5.646 125.788 120.400 -0.429 0.000 2.396 209 D HA 0.138 4.747 4.640 -0.052 0.000 0.225 209 D C 0.644 176.467 176.300 -0.795 0.000 1.121 209 D CA 0.121 53.863 54.000 -0.430 0.000 0.853 209 D CB 1.311 41.992 40.800 -0.199 0.000 1.043 209 D HN 0.787 nan 8.370 nan 0.000 0.500 210 Q N 1.666 121.020 119.800 -0.742 0.000 2.084 210 Q HA -0.137 4.172 4.340 -0.052 0.000 0.202 210 Q C 1.824 177.539 176.000 -0.476 0.000 0.978 210 Q CA 1.096 56.530 55.803 -0.615 0.000 0.844 210 Q CB -0.009 28.591 28.738 -0.230 0.000 0.898 210 Q HN 0.409 nan 8.270 nan 0.000 0.426 211 S N 0.410 115.753 115.700 -0.594 0.000 2.370 211 S HA -0.178 4.261 4.470 -0.052 0.000 0.226 211 S C 1.751 176.181 174.600 -0.283 0.000 1.033 211 S CA 1.381 59.172 58.200 -0.682 0.000 1.011 211 S CB 0.069 62.987 63.200 -0.470 0.000 0.852 211 S HN 0.098 nan 8.310 nan 0.000 0.457 212 K N 0.152 120.410 120.400 -0.237 0.000 2.057 212 K HA 0.033 4.322 4.320 -0.052 0.000 0.206 212 K C 1.796 178.271 176.600 -0.209 0.000 1.050 212 K CA 1.349 57.526 56.287 -0.184 0.000 0.935 212 K CB -0.902 31.530 32.500 -0.113 0.000 0.715 212 K HN 0.584 nan 8.250 nan 0.000 0.439 213 Y N 0.832 120.962 120.300 -0.283 0.000 2.145 213 Y HA -0.103 4.417 4.550 -0.050 0.000 0.286 213 Y C 1.523 177.272 175.900 -0.252 0.000 1.145 213 Y CA 1.479 59.474 58.100 -0.175 0.000 1.148 213 Y CB -0.110 38.330 38.460 -0.035 0.000 0.981 213 Y HN -0.073 nan 8.280 nan 0.000 0.507 214 L N -0.199 120.891 121.223 -0.222 0.000 2.362 214 L HA -0.200 4.109 4.340 -0.052 0.000 0.219 214 L C 2.531 179.025 176.870 -0.627 0.000 1.134 214 L CA 1.034 55.741 54.840 -0.220 0.000 0.807 214 L CB -0.469 41.749 42.059 0.265 0.000 0.927 214 L HN 0.358 nan 8.230 nan 0.000 0.447 215 M N 0.493 119.493 119.600 -1.000 0.000 2.346 215 M HA -0.254 4.194 4.480 -0.052 0.000 0.263 215 M C 2.322 178.168 176.300 -0.756 0.000 1.064 215 M CA 1.563 56.044 55.300 -1.364 0.000 1.083 215 M CB -0.057 32.026 32.600 -0.862 0.000 1.399 215 M HN 0.376 nan 8.290 nan 0.000 0.435 216 M N -1.733 117.434 119.600 -0.721 0.000 2.358 216 M HA -0.182 4.267 4.480 -0.052 0.000 0.264 216 M C 0.689 176.679 176.300 -0.516 0.000 1.064 216 M CA 1.616 56.530 55.300 -0.643 0.000 1.093 216 M CB -0.936 31.146 32.600 -0.864 0.000 1.401 216 M HN 0.120 nan 8.290 nan 0.000 0.440 217 Y N 2.179 122.271 120.300 -0.347 0.000 2.529 217 Y HA 0.024 4.542 4.550 -0.053 0.000 0.290 217 Y C 2.020 177.879 175.900 -0.069 0.000 1.177 217 Y CA 0.371 58.363 58.100 -0.181 0.000 1.305 217 Y CB -1.245 37.181 38.460 -0.057 0.000 1.047 217 Y HN 0.582 nan 8.280 nan 0.000 0.522 218 N N 0.400 119.120 118.700 0.033 0.000 2.573 218 N HA -0.165 4.544 4.740 -0.052 0.000 0.187 218 N C 0.713 176.250 175.510 0.045 0.000 1.107 218 N CA 1.396 54.509 53.050 0.106 0.000 0.918 218 N CB -0.579 37.973 38.487 0.108 0.000 0.966 218 N HN 0.436 nan 8.380 nan 0.000 0.448 219 D N -0.816 119.580 120.400 -0.005 0.000 2.363 219 D HA -0.091 4.518 4.640 -0.052 0.000 0.220 219 D C 0.162 176.458 176.300 -0.006 0.000 0.994 219 D CA -0.087 53.896 54.000 -0.029 0.000 0.890 219 D CB -0.938 39.813 40.800 -0.082 0.000 0.906 219 D HN 0.218 nan 8.370 nan 0.000 0.530 220 N N -0.514 118.198 118.700 0.020 0.000 2.721 220 N HA -0.264 4.445 4.740 -0.052 0.000 0.249 220 N C -0.769 174.730 175.510 -0.018 0.000 1.072 220 N CA 0.802 53.857 53.050 0.008 0.000 0.710 220 N CB -0.972 37.536 38.487 0.034 0.000 0.993 220 N HN 0.230 nan 8.380 nan 0.000 0.547 221 K N 0.634 121.001 120.400 -0.056 0.000 2.484 221 K HA 0.156 4.445 4.320 -0.052 0.000 0.280 221 K C -0.150 176.397 176.600 -0.087 0.000 1.013 221 K CA 0.528 56.737 56.287 -0.130 0.000 1.029 221 K CB 0.304 32.627 32.500 -0.295 0.000 0.902 221 K HN 0.286 nan 8.250 nan 0.000 0.481 222 T N 0.752 115.267 114.554 -0.065 0.000 2.908 222 T HA 0.713 5.032 4.350 -0.052 0.000 0.290 222 T C -0.314 174.388 174.700 0.003 0.000 1.034 222 T CA -0.612 61.472 62.100 -0.026 0.000 1.010 222 T CB 1.362 70.222 68.868 -0.013 0.000 1.068 222 T HN 0.516 nan 8.240 nan 0.000 0.481 223 V N -1.535 118.402 119.914 0.038 0.000 3.078 223 V HA 0.703 4.792 4.120 -0.052 0.000 0.311 223 V C -1.072 175.061 176.094 0.065 0.000 1.138 223 V CA -1.232 61.117 62.300 0.081 0.000 1.007 223 V CB 1.814 33.732 31.823 0.158 0.000 1.045 223 V HN 0.967 nan 8.190 nan 0.000 0.432 224 D N 1.969 122.410 120.400 0.069 0.000 2.344 224 D HA 0.282 4.891 4.640 -0.052 0.000 0.253 224 D C 1.503 177.855 176.300 0.087 0.000 1.255 224 D CA 0.811 54.848 54.000 0.062 0.000 0.894 224 D CB 1.503 42.336 40.800 0.055 0.000 1.067 224 D HN 0.904 nan 8.370 nan 0.000 0.492 225 S N 3.864 119.626 115.700 0.104 0.000 2.400 225 S HA -0.263 4.176 4.470 -0.052 0.000 0.232 225 S C 1.785 176.450 174.600 0.108 0.000 1.025 225 S CA 0.903 59.175 58.200 0.121 0.000 0.993 225 S CB -0.234 63.069 63.200 0.171 0.000 0.808 225 S HN 0.582 nan 8.310 nan 0.000 0.478 226 K N 1.404 121.889 120.400 0.142 0.000 2.148 226 K HA -0.067 4.221 4.320 -0.052 0.000 0.204 226 K C 1.863 178.488 176.600 0.041 0.000 1.050 226 K CA 1.571 57.913 56.287 0.091 0.000 0.942 226 K CB -0.180 32.402 32.500 0.137 0.000 0.724 226 K HN 0.627 nan 8.250 nan 0.000 0.446 227 S N -0.302 115.426 115.700 0.047 0.000 2.559 227 S HA 0.085 4.524 4.470 -0.052 0.000 0.226 227 S C 0.586 175.201 174.600 0.025 0.000 1.030 227 S CA -0.219 57.998 58.200 0.028 0.000 0.956 227 S CB -0.217 63.002 63.200 0.032 0.000 0.900 227 S HN 0.115 nan 8.310 nan 0.000 0.510 228 V N 0.986 120.926 119.914 0.043 0.000 2.872 228 V HA 0.447 4.536 4.120 -0.052 0.000 0.307 228 V C -0.384 175.707 176.094 -0.006 0.000 1.072 228 V CA -0.523 61.807 62.300 0.050 0.000 1.148 228 V CB 0.110 32.003 31.823 0.116 0.000 0.954 228 V HN 0.295 nan 8.190 nan 0.000 0.490 229 K N 4.381 124.763 120.400 -0.030 0.000 2.270 229 K HA 0.750 5.038 4.320 -0.052 0.000 0.255 229 K C -1.060 175.439 176.600 -0.168 0.000 0.936 229 K CA -0.552 55.681 56.287 -0.089 0.000 0.809 229 K CB 2.264 34.725 32.500 -0.065 0.000 1.131 229 K HN 0.680 nan 8.250 nan 0.000 0.427 230 I N 2.155 122.573 120.570 -0.253 0.000 2.545 230 I HA 0.289 4.428 4.170 -0.052 0.000 0.292 230 I C -0.622 175.297 176.117 -0.331 0.000 1.040 230 I CA -0.713 60.339 61.300 -0.414 0.000 1.068 230 I CB 2.174 39.844 38.000 -0.549 0.000 1.251 230 I HN 0.523 nan 8.210 nan 0.000 0.424 231 E N 5.056 125.063 120.200 -0.322 0.000 2.272 231 E HA 0.543 4.862 4.350 -0.052 0.000 0.269 231 E C -1.485 174.911 176.600 -0.341 0.000 0.877 231 E CA -0.807 55.435 56.400 -0.263 0.000 0.755 231 E CB 3.364 32.959 29.700 -0.175 0.000 1.192 231 E HN 0.173 nan 8.360 nan 0.000 0.422 232 V N 3.376 123.069 119.914 -0.369 0.000 2.384 232 V HA 0.211 4.300 4.120 -0.052 0.000 0.287 232 V C -0.573 175.210 176.094 -0.519 0.000 1.020 232 V CA -0.695 61.393 62.300 -0.353 0.000 0.850 232 V CB 1.071 32.769 31.823 -0.209 0.000 0.987 232 V HN 0.648 nan 8.190 nan 0.000 0.436 233 H N 6.213 124.962 119.070 -0.535 0.000 2.595 233 H HA 0.565 5.090 4.556 -0.052 0.000 0.313 233 H C -0.714 174.381 175.328 -0.387 0.000 1.023 233 H CA -0.242 55.487 56.048 -0.532 0.000 1.218 233 H CB 1.711 30.867 29.762 -1.010 0.000 1.403 233 H HN 0.433 nan 8.280 nan 0.000 0.477 234 L N 2.264 123.395 121.223 -0.152 0.000 2.319 234 L HA 0.521 4.830 4.340 -0.052 0.000 0.267 234 L C 0.432 177.329 176.870 0.045 0.000 1.011 234 L CA -0.858 53.900 54.840 -0.136 0.000 0.818 234 L CB 2.307 44.079 42.059 -0.478 0.000 1.316 234 L HN 0.573 nan 8.230 nan 0.000 0.432 235 T N -2.594 112.048 114.554 0.147 0.000 2.916 235 T HA 0.623 4.942 4.350 -0.052 0.000 0.305 235 T C -0.310 174.536 174.700 0.243 0.000 1.119 235 T CA -0.666 61.538 62.100 0.174 0.000 1.008 235 T CB 1.889 70.831 68.868 0.123 0.000 1.129 235 T HN 0.693 nan 8.240 nan 0.000 0.480 236 T N 0.000 114.655 114.554 0.168 0.000 3.816 236 T HA 0.000 4.319 4.350 -0.052 0.000 0.228 236 T CA 0.000 62.150 62.100 0.084 0.000 1.349 236 T CB 0.000 68.871 68.868 0.005 0.000 0.612 236 T HN 0.000 nan 8.240 nan 0.000 0.658