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 1i82_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVATAKYGTP VIDGEIDEIW NTTEEIETKA VAMGSLDKNA TAKVRVLWDE DATA SEQUENCE NYLYVLAIVK DPVLNKDNSN PWEQDSVEIF IDENNHKTGY YEDDDAQFRV DATA SEQUENCE NYMNEQTFGT GGSPARFKTA VKLIEGGYIV EAAIKWKTIK PTPNTVIGFN DATA SEQUENCE IQVNDANEKG QRVGIISWSD PTNNSWRDPS KFGNLRLIK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.280 176.300 -0.033 0.000 1.140 0 M CA 0.000 55.141 55.300 -0.265 0.000 0.988 0 M CB 0.000 32.534 32.600 -0.109 0.000 1.302 1 V N 1.261 121.281 119.914 0.175 0.000 2.656 1 V HA 0.995 5.115 4.120 -0.001 0.000 0.307 1 V C 0.031 176.392 176.094 0.446 0.000 1.051 1 V CA -0.529 61.963 62.300 0.320 0.000 0.893 1 V CB 1.052 32.978 31.823 0.172 0.000 0.999 1 V HN 1.705 nan 8.190 nan 0.000 0.426 2 A N 2.785 125.843 122.820 0.396 0.000 2.583 2 A HA 1.021 5.341 4.320 -0.001 0.000 0.289 2 A C -0.399 177.235 177.584 0.084 0.000 1.151 2 A CA -0.163 51.998 52.037 0.206 0.000 0.695 2 A CB 2.252 21.263 19.000 0.018 0.000 1.290 2 A HN 1.030 nan 8.150 nan 0.000 0.419 3 T N -2.178 112.394 114.554 0.029 0.000 2.906 3 T HA 0.843 5.192 4.350 -0.001 0.000 0.295 3 T C -0.543 174.168 174.700 0.018 0.000 1.075 3 T CA -0.084 62.034 62.100 0.029 0.000 1.005 3 T CB 1.766 70.672 68.868 0.065 0.000 1.136 3 T HN 2.170 nan 8.240 nan 0.000 0.498 4 A N 2.335 125.198 122.820 0.072 0.000 2.359 4 A HA 0.715 5.034 4.320 -0.001 0.000 0.303 4 A C -0.249 177.565 177.584 0.384 0.000 1.066 4 A CA -0.979 51.161 52.037 0.172 0.000 0.730 4 A CB 1.081 20.174 19.000 0.154 0.000 1.211 4 A HN 0.685 nan 8.150 nan 0.000 0.439 5 K N 1.114 121.680 120.400 0.277 0.000 2.202 5 K HA 0.157 4.477 4.320 -0.001 0.000 0.264 5 K C -0.598 176.041 176.600 0.065 0.000 1.010 5 K CA -0.122 56.307 56.287 0.238 0.000 0.940 5 K CB 0.826 33.378 32.500 0.087 0.000 0.983 5 K HN 0.731 nan 8.250 nan 0.000 0.475 6 Y N 0.137 120.291 120.300 -0.243 0.000 2.425 6 Y HA 0.325 4.875 4.550 -0.001 0.000 0.331 6 Y C 0.469 176.069 175.900 -0.500 0.000 1.157 6 Y CA 1.137 58.712 58.100 -0.876 0.000 1.372 6 Y CB 0.630 38.622 38.460 -0.780 0.000 1.253 6 Y HN 0.726 nan 8.280 nan 0.000 0.536 7 G N 2.575 110.684 108.800 -1.153 0.000 2.340 7 G HA2 0.359 4.318 3.960 -0.001 0.000 0.298 7 G HA3 0.359 4.318 3.960 -0.001 0.000 0.298 7 G C -1.678 172.770 174.900 -0.753 0.000 1.498 7 G CA -0.899 43.742 45.100 -0.765 0.000 0.847 7 G HN 0.549 nan 8.290 nan 0.000 0.594 8 T N 3.247 117.402 114.554 -0.666 0.000 3.009 8 T HA 0.597 4.947 4.350 -0.001 0.000 0.346 8 T C -2.220 172.026 174.700 -0.756 0.000 1.092 8 T CA -0.644 61.002 62.100 -0.758 0.000 1.080 8 T CB 1.763 70.383 68.868 -0.414 0.000 1.037 8 T HN 0.598 nan 8.240 nan 0.000 0.487 9 P HA 0.483 nan 4.420 nan 0.000 0.278 9 P C -0.682 176.349 177.300 -0.449 0.000 1.258 9 P CA -0.524 62.161 63.100 -0.690 0.000 0.811 9 P CB 1.074 32.262 31.700 -0.853 0.000 1.063 10 V N 2.472 122.251 119.914 -0.224 0.000 2.432 10 V HA 0.118 4.237 4.120 -0.001 0.000 0.275 10 V C 0.706 176.766 176.094 -0.056 0.000 1.043 10 V CA -0.688 61.530 62.300 -0.137 0.000 0.925 10 V CB 0.766 32.535 31.823 -0.091 0.000 0.985 10 V HN 0.354 nan 8.190 nan 0.000 0.466 11 I N 6.238 126.773 120.570 -0.058 0.000 2.389 11 I HA 0.246 4.415 4.170 -0.001 0.000 0.295 11 I C 0.491 176.592 176.117 -0.026 0.000 1.117 11 I CA 0.304 61.594 61.300 -0.018 0.000 1.317 11 I CB 0.154 38.128 38.000 -0.043 0.000 1.431 11 I HN 0.904 nan 8.210 nan 0.000 0.521 12 D N 2.702 123.097 120.400 -0.007 0.000 2.489 12 D HA 0.117 4.756 4.640 -0.001 0.000 0.343 12 D C 1.034 177.327 176.300 -0.012 0.000 1.295 12 D CA 0.508 54.498 54.000 -0.016 0.000 0.908 12 D CB 0.153 40.945 40.800 -0.014 0.000 1.382 12 D HN 0.606 nan 8.370 nan 0.000 0.468 13 G N 0.046 108.840 108.800 -0.009 0.000 2.199 13 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.254 13 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.254 13 G C -0.092 174.795 174.900 -0.022 0.000 0.982 13 G CA 0.189 45.277 45.100 -0.020 0.000 0.632 13 G HN 0.350 nan 8.290 nan 0.000 0.529 14 E N 0.065 120.265 120.200 -0.000 0.000 2.242 14 E HA 0.513 4.862 4.350 -0.001 0.000 0.275 14 E C 0.408 177.028 176.600 0.035 0.000 1.002 14 E CA -0.730 55.674 56.400 0.007 0.000 0.841 14 E CB 1.394 31.103 29.700 0.014 0.000 1.109 14 E HN 0.370 nan 8.360 nan 0.000 0.394 15 I N 2.995 123.580 120.570 0.025 0.000 2.294 15 I HA 0.014 4.184 4.170 -0.001 0.000 0.295 15 I C -0.138 176.104 176.117 0.208 0.000 1.098 15 I CA -0.415 60.932 61.300 0.078 0.000 1.277 15 I CB -0.001 37.995 38.000 -0.007 0.000 1.434 15 I HN 0.177 nan 8.210 nan 0.000 0.498 16 D N 4.869 125.506 120.400 0.395 0.000 2.423 16 D HA -0.065 4.575 4.640 -0.001 0.000 0.238 16 D C 1.187 177.576 176.300 0.149 0.000 1.142 16 D CA -0.011 54.094 54.000 0.175 0.000 0.884 16 D CB 0.885 41.666 40.800 -0.032 0.000 1.199 16 D HN 0.522 nan 8.370 nan 0.000 0.438 17 E N 1.124 121.344 120.200 0.032 0.000 2.118 17 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 17 E C 1.818 178.414 176.600 -0.008 0.000 0.992 17 E CA 0.542 56.954 56.400 0.020 0.000 0.804 17 E CB 0.007 29.700 29.700 -0.012 0.000 0.741 17 E HN 0.617 nan 8.360 nan 0.000 0.458 18 I N -0.064 120.439 120.570 -0.112 0.000 2.530 18 I HA -0.242 3.928 4.170 -0.001 0.000 0.257 18 I C 1.304 177.311 176.117 -0.184 0.000 1.179 18 I CA 1.035 62.215 61.300 -0.200 0.000 1.440 18 I CB -0.085 37.705 38.000 -0.350 0.000 1.087 18 I HN 0.297 nan 8.210 nan 0.000 0.440 19 W N 0.828 122.086 121.300 -0.069 0.000 2.421 19 W HA -0.149 4.511 4.660 -0.000 0.000 0.270 19 W C 2.221 178.718 176.519 -0.036 0.000 1.233 19 W CA 0.414 57.726 57.345 -0.055 0.000 1.226 19 W CB -0.503 28.925 29.460 -0.054 0.000 1.121 19 W HN 0.150 nan 8.180 nan 0.000 0.579 20 N N -0.287 118.513 118.700 0.167 0.000 2.520 20 N HA -0.101 4.639 4.740 -0.001 0.000 0.185 20 N C 1.627 177.175 175.510 0.064 0.000 1.068 20 N CA 1.791 54.900 53.050 0.099 0.000 0.911 20 N CB -0.443 38.082 38.487 0.063 0.000 0.961 20 N HN 0.254 nan 8.380 nan 0.000 0.446 21 T N -3.631 110.948 114.554 0.042 0.000 3.129 21 T HA 0.059 4.408 4.350 -0.001 0.000 0.251 21 T C 0.857 175.583 174.700 0.043 0.000 1.117 21 T CA 0.052 62.166 62.100 0.024 0.000 1.034 21 T CB 0.332 69.193 68.868 -0.012 0.000 0.968 21 T HN -0.152 nan 8.240 nan 0.000 0.526 22 T N 2.096 116.693 114.554 0.072 0.000 2.908 22 T HA 0.417 4.767 4.350 -0.001 0.000 0.290 22 T C -0.632 174.120 174.700 0.086 0.000 1.034 22 T CA -0.966 61.186 62.100 0.086 0.000 1.010 22 T CB 1.719 70.654 68.868 0.112 0.000 1.068 22 T HN 0.590 nan 8.240 nan 0.000 0.481 23 E N 2.324 122.564 120.200 0.067 0.000 2.404 23 E HA 0.191 4.541 4.350 -0.001 0.000 0.261 23 E C -0.205 176.416 176.600 0.035 0.000 1.074 23 E CA -0.542 55.889 56.400 0.051 0.000 0.917 23 E CB 0.689 30.417 29.700 0.046 0.000 0.965 23 E HN 0.590 nan 8.360 nan 0.000 0.433 24 E N 2.991 123.208 120.200 0.027 0.000 2.175 24 E HA 0.344 4.694 4.350 -0.001 0.000 0.278 24 E C -0.504 176.095 176.600 -0.001 0.000 0.969 24 E CA -0.807 55.596 56.400 0.005 0.000 0.796 24 E CB 0.924 30.629 29.700 0.009 0.000 1.104 24 E HN 0.592 nan 8.360 nan 0.000 0.395 25 I N 0.317 120.860 120.570 -0.045 0.000 2.797 25 I HA 0.570 4.740 4.170 -0.001 0.000 0.307 25 I C -0.696 175.432 176.117 0.019 0.000 1.033 25 I CA -0.930 60.349 61.300 -0.034 0.000 1.071 25 I CB 1.994 39.810 38.000 -0.305 0.000 1.255 25 I HN 0.302 nan 8.210 nan 0.000 0.445 26 E N 2.333 122.616 120.200 0.139 0.000 2.256 26 E HA 0.310 4.659 4.350 -0.001 0.000 0.267 26 E C -0.796 175.953 176.600 0.247 0.000 0.892 26 E CA -0.742 55.745 56.400 0.145 0.000 0.775 26 E CB 1.970 31.742 29.700 0.119 0.000 1.207 26 E HN 0.728 nan 8.360 nan 0.000 0.420 27 T N -0.731 113.929 114.554 0.176 0.000 2.782 27 T HA 0.396 4.746 4.350 -0.001 0.000 0.298 27 T C 0.372 175.154 174.700 0.137 0.000 0.944 27 T CA -0.598 61.619 62.100 0.195 0.000 1.001 27 T CB 0.221 69.174 68.868 0.142 0.000 0.932 27 T HN 0.332 nan 8.240 nan 0.000 0.524 28 K N 1.506 121.988 120.400 0.137 0.000 2.483 28 K HA 0.355 4.675 4.320 -0.001 0.000 0.206 28 K C 0.545 177.177 176.600 0.054 0.000 1.086 28 K CA -0.413 55.924 56.287 0.084 0.000 1.052 28 K CB 1.058 33.605 32.500 0.079 0.000 0.904 28 K HN 0.664 nan 8.250 nan 0.000 0.557 29 A N 2.031 124.883 122.820 0.052 0.000 2.527 29 A HA 0.323 4.642 4.320 -0.001 0.000 0.313 29 A C 0.059 177.665 177.584 0.036 0.000 1.410 29 A CA -0.310 51.739 52.037 0.020 0.000 1.060 29 A CB -0.000 18.994 19.000 -0.010 0.000 1.137 29 A HN -0.010 nan 8.150 nan 0.000 0.542 30 V N 2.559 122.491 119.914 0.031 0.000 2.461 30 V HA 0.377 4.497 4.120 -0.001 0.000 0.275 30 V C 1.179 177.294 176.094 0.034 0.000 1.047 30 V CA 0.758 63.081 62.300 0.037 0.000 0.955 30 V CB 1.010 32.852 31.823 0.033 0.000 0.988 30 V HN 0.985 nan 8.190 nan 0.000 0.471 31 A N 4.995 127.841 122.820 0.045 0.000 2.070 31 A HA 0.537 4.856 4.320 -0.001 0.000 0.202 31 A C 0.540 178.151 177.584 0.046 0.000 1.277 31 A CA 0.249 52.314 52.037 0.045 0.000 0.872 31 A CB 0.375 19.410 19.000 0.059 0.000 0.933 31 A HN 0.694 nan 8.150 nan 0.000 0.475 32 M N -1.509 118.121 119.600 0.050 0.000 2.365 32 M HA 0.505 4.985 4.480 -0.001 0.000 0.287 32 M C -0.093 176.234 176.300 0.045 0.000 1.154 32 M CA 0.603 55.931 55.300 0.047 0.000 0.941 32 M CB 1.695 34.327 32.600 0.054 0.000 1.704 32 M HN 1.225 nan 8.290 nan 0.000 0.479 33 G N 2.294 111.116 108.800 0.037 0.000 2.615 33 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.218 33 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.218 33 G C -1.057 173.861 174.900 0.030 0.000 1.339 33 G CA -0.211 44.909 45.100 0.033 0.000 0.884 33 G HN 1.642 nan 8.290 nan 0.000 0.559 34 S N -1.612 114.105 115.700 0.028 0.000 2.588 34 S HA 0.712 5.182 4.470 -0.001 0.000 0.275 34 S C 1.132 175.747 174.600 0.026 0.000 1.130 34 S CA -0.100 58.115 58.200 0.025 0.000 0.855 34 S CB 1.794 65.006 63.200 0.020 0.000 1.116 34 S HN 1.143 nan 8.310 nan 0.000 0.472 35 L N 0.968 122.206 121.223 0.026 0.000 2.083 35 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 35 L C 2.266 179.148 176.870 0.019 0.000 1.083 35 L CA 1.826 56.681 54.840 0.025 0.000 0.752 35 L CB -0.606 41.469 42.059 0.027 0.000 0.899 35 L HN 0.896 nan 8.230 nan 0.000 0.433 36 D N -0.034 120.376 120.400 0.016 0.000 2.323 36 D HA -0.097 4.542 4.640 -0.001 0.000 0.209 36 D C 1.785 178.092 176.300 0.010 0.000 0.973 36 D CA 1.192 55.199 54.000 0.012 0.000 0.874 36 D CB 0.256 41.063 40.800 0.011 0.000 0.930 36 D HN 0.284 nan 8.370 nan 0.000 0.521 37 K N -0.098 120.310 120.400 0.013 0.000 2.391 37 K HA 0.215 4.534 4.320 -0.001 0.000 0.197 37 K C 0.700 177.309 176.600 0.014 0.000 1.087 37 K CA 0.037 56.331 56.287 0.012 0.000 1.012 37 K CB -0.164 32.344 32.500 0.013 0.000 0.925 37 K HN 0.213 nan 8.250 nan 0.000 0.547 38 N N -1.084 117.627 118.700 0.019 0.000 2.453 38 N HA 0.606 5.346 4.740 -0.001 0.000 0.290 38 N C -0.726 174.797 175.510 0.022 0.000 1.250 38 N CA -0.329 52.736 53.050 0.024 0.000 0.815 38 N CB 1.828 40.335 38.487 0.033 0.000 1.381 38 N HN 0.315 nan 8.380 nan 0.000 0.510 39 A N 0.281 123.118 122.820 0.029 0.000 2.520 39 A HA 0.414 4.734 4.320 -0.001 0.000 0.245 39 A C 0.131 177.726 177.584 0.019 0.000 1.072 39 A CA 0.380 52.430 52.037 0.022 0.000 0.761 39 A CB -0.746 18.282 19.000 0.047 0.000 1.004 39 A HN 0.631 nan 8.150 nan 0.000 0.499 40 T N -1.120 113.430 114.554 -0.007 0.000 2.841 40 T HA 0.836 5.185 4.350 -0.001 0.000 0.296 40 T C -0.529 174.147 174.700 -0.039 0.000 1.166 40 T CA -0.146 61.954 62.100 0.001 0.000 1.007 40 T CB 1.806 70.683 68.868 0.015 0.000 1.253 40 T HN 1.937 nan 8.240 nan 0.000 0.511 41 A N 1.009 123.815 122.820 -0.023 0.000 2.498 41 A HA 0.793 5.113 4.320 -0.001 0.000 0.298 41 A C -0.942 176.622 177.584 -0.034 0.000 1.075 41 A CA -1.087 50.913 52.037 -0.060 0.000 0.714 41 A CB 1.436 20.392 19.000 -0.073 0.000 1.299 41 A HN 0.808 nan 8.150 nan 0.000 0.407 42 K N 1.051 121.412 120.400 -0.064 0.000 2.240 42 K HA 0.591 4.911 4.320 -0.001 0.000 0.271 42 K C -1.203 175.347 176.600 -0.083 0.000 1.018 42 K CA -0.415 55.840 56.287 -0.053 0.000 0.874 42 K CB 1.802 34.266 32.500 -0.060 0.000 1.098 42 K HN 0.404 nan 8.250 nan 0.000 0.458 43 V N 3.737 123.610 119.914 -0.068 0.000 2.604 43 V HA 0.478 4.597 4.120 -0.001 0.000 0.305 43 V C -0.226 175.817 176.094 -0.085 0.000 1.043 43 V CA -1.034 61.213 62.300 -0.089 0.000 0.888 43 V CB 1.814 33.611 31.823 -0.043 0.000 0.995 43 V HN 0.700 nan 8.190 nan 0.000 0.429 44 R N 2.472 122.913 120.500 -0.099 0.000 2.670 44 R HA 0.830 5.169 4.340 -0.001 0.000 0.289 44 R C -1.657 174.745 176.300 0.171 0.000 0.965 44 R CA -0.681 55.442 56.100 0.038 0.000 0.899 44 R CB 2.495 32.866 30.300 0.118 0.000 1.173 44 R HN 0.504 nan 8.270 nan 0.000 0.456 45 V N 4.146 124.188 119.914 0.214 0.000 2.709 45 V HA 0.568 4.688 4.120 -0.001 0.000 0.308 45 V C -0.212 176.033 176.094 0.251 0.000 1.062 45 V CA -0.798 61.635 62.300 0.220 0.000 0.901 45 V CB 2.155 33.896 31.823 -0.135 0.000 1.003 45 V HN 0.562 nan 8.190 nan 0.000 0.425 46 L N 3.570 124.957 121.223 0.274 0.000 2.303 46 L HA 0.786 5.126 4.340 -0.001 0.000 0.256 46 L C -1.159 175.934 176.870 0.371 0.000 1.034 46 L CA -0.489 54.442 54.840 0.152 0.000 0.832 46 L CB 2.587 44.483 42.059 -0.272 0.000 1.403 46 L HN 0.862 nan 8.230 nan 0.000 0.419 47 W N 0.643 122.006 121.300 0.106 0.000 3.146 47 W HA 0.598 5.257 4.660 -0.001 0.000 0.319 47 W C -2.217 174.314 176.519 0.021 0.000 1.258 47 W CA -0.878 56.570 57.345 0.172 0.000 1.189 47 W CB 1.158 30.785 29.460 0.277 0.000 1.412 47 W HN 0.594 nan 8.180 nan 0.000 0.567 48 D N -0.798 119.731 120.400 0.214 0.000 2.752 48 D HA 0.296 4.936 4.640 -0.001 0.000 0.313 48 D C 0.310 176.962 176.300 0.586 0.000 1.225 48 D CA -0.566 53.404 54.000 -0.049 0.000 0.976 48 D CB 0.955 41.663 40.800 -0.154 0.000 1.443 48 D HN 0.186 nan 8.370 nan 0.000 0.515 49 E N -0.676 119.812 120.200 0.480 0.000 2.267 49 E HA -0.070 4.279 4.350 -0.001 0.000 0.197 49 E C 0.892 177.754 176.600 0.437 0.000 0.998 49 E CA 1.285 57.946 56.400 0.436 0.000 0.830 49 E CB -0.167 29.704 29.700 0.285 0.000 0.751 49 E HN 0.345 nan 8.360 nan 0.000 0.491 50 N N -1.243 117.685 118.700 0.380 0.000 2.407 50 N HA 0.054 4.793 4.740 -0.001 0.000 0.182 50 N C -0.400 174.911 175.510 -0.332 0.000 1.079 50 N CA 0.436 53.552 53.050 0.110 0.000 0.882 50 N CB 0.643 39.089 38.487 -0.068 0.000 1.106 50 N HN 0.126 nan 8.380 nan 0.000 0.461 51 Y N -0.231 119.979 120.300 -0.150 0.000 2.644 51 Y HA 0.518 5.068 4.550 -0.001 0.000 0.338 51 Y C -0.749 174.588 175.900 -0.938 0.000 1.119 51 Y CA -1.103 56.507 58.100 -0.817 0.000 1.060 51 Y CB 1.251 39.166 38.460 -0.908 0.000 1.294 51 Y HN -0.253 nan 8.280 nan 0.000 0.472 52 L N 1.497 122.124 121.223 -0.993 0.000 2.329 52 L HA 0.605 4.944 4.340 -0.001 0.000 0.279 52 L C -1.866 174.678 176.870 -0.544 0.000 1.014 52 L CA -0.826 53.657 54.840 -0.595 0.000 0.814 52 L CB 0.625 42.281 42.059 -0.671 0.000 1.257 52 L HN 0.518 nan 8.230 nan 0.000 0.424 53 Y N 3.810 124.132 120.300 0.036 0.000 2.393 53 Y HA 0.712 5.262 4.550 -0.001 0.000 0.341 53 Y C -0.387 175.680 175.900 0.279 0.000 0.988 53 Y CA -0.927 57.247 58.100 0.124 0.000 1.078 53 Y CB 2.076 40.576 38.460 0.067 0.000 1.203 53 Y HN 0.274 nan 8.280 nan 0.000 0.453 54 V N 4.679 124.834 119.914 0.402 0.000 2.531 54 V HA 0.378 4.498 4.120 -0.001 0.000 0.301 54 V C -1.176 174.894 176.094 -0.041 0.000 1.034 54 V CA -0.756 61.673 62.300 0.216 0.000 0.865 54 V CB 2.001 33.927 31.823 0.170 0.000 0.995 54 V HN 0.550 nan 8.190 nan 0.000 0.424 55 L N 4.832 125.792 121.223 -0.439 0.000 2.298 55 L HA 0.918 5.257 4.340 -0.001 0.000 0.284 55 L C 0.028 176.659 176.870 -0.398 0.000 1.013 55 L CA -0.144 54.243 54.840 -0.754 0.000 0.824 55 L CB 1.220 42.224 42.059 -1.758 0.000 1.221 55 L HN 0.771 nan 8.230 nan 0.000 0.418 56 A N 6.646 129.311 122.820 -0.258 0.000 2.311 56 A HA 0.701 5.021 4.320 -0.001 0.000 0.306 56 A C -0.739 176.720 177.584 -0.208 0.000 1.189 56 A CA -0.401 51.529 52.037 -0.178 0.000 0.791 56 A CB 0.402 19.348 19.000 -0.090 0.000 1.172 56 A HN 0.676 nan 8.150 nan 0.000 0.481 57 I N 3.547 123.994 120.570 -0.206 0.000 2.291 57 I HA 0.259 4.429 4.170 -0.001 0.000 0.290 57 I C -0.499 175.476 176.117 -0.238 0.000 1.050 57 I CA -0.563 60.611 61.300 -0.211 0.000 1.245 57 I CB 1.349 39.251 38.000 -0.164 0.000 1.405 57 I HN 0.288 nan 8.210 nan 0.000 0.478 58 V N 6.834 126.514 119.914 -0.389 0.000 2.439 58 V HA 0.241 4.361 4.120 -0.001 0.000 0.282 58 V C 0.354 176.253 176.094 -0.326 0.000 1.039 58 V CA -0.789 61.235 62.300 -0.459 0.000 0.913 58 V CB 1.521 32.752 31.823 -0.987 0.000 0.983 58 V HN 0.625 nan 8.190 nan 0.000 0.460 59 K N 3.916 124.208 120.400 -0.180 0.000 2.262 59 K HA 0.385 4.704 4.320 -0.001 0.000 0.282 59 K C -1.290 175.272 176.600 -0.064 0.000 1.066 59 K CA -0.178 56.050 56.287 -0.097 0.000 0.901 59 K CB 0.621 33.086 32.500 -0.059 0.000 1.089 59 K HN 0.780 nan 8.250 nan 0.000 0.476 60 D N 6.142 126.526 120.400 -0.028 0.000 2.333 60 D HA 0.101 4.741 4.640 -0.001 0.000 0.225 60 D C -1.967 174.337 176.300 0.008 0.000 1.345 60 D CA -1.191 52.819 54.000 0.016 0.000 0.971 60 D CB 1.718 42.577 40.800 0.099 0.000 1.451 60 D HN 0.318 nan 8.370 nan 0.000 0.561 61 P HA 0.010 nan 4.420 nan 0.000 0.229 61 P C 0.137 177.414 177.300 -0.039 0.000 1.160 61 P CA 0.256 63.344 63.100 -0.020 0.000 0.777 61 P CB 0.808 32.499 31.700 -0.015 0.000 0.814 62 V N 1.674 121.559 119.914 -0.048 0.000 2.447 62 V HA 0.266 4.386 4.120 -0.001 0.000 0.292 62 V C 0.073 176.086 176.094 -0.135 0.000 1.021 62 V CA -0.668 61.587 62.300 -0.075 0.000 0.850 62 V CB 1.991 33.787 31.823 -0.046 0.000 1.005 62 V HN -0.096 nan 8.190 nan 0.000 0.426 63 L N 4.531 125.604 121.223 -0.250 0.000 2.289 63 L HA 0.626 4.966 4.340 -0.001 0.000 0.285 63 L C -0.184 176.471 176.870 -0.358 0.000 1.049 63 L CA -0.136 54.384 54.840 -0.533 0.000 0.804 63 L CB 1.435 42.872 42.059 -1.037 0.000 1.195 63 L HN 0.693 nan 8.230 nan 0.000 0.428 64 N N 1.626 120.214 118.700 -0.186 0.000 2.367 64 N HA 0.382 5.122 4.740 -0.001 0.000 0.278 64 N C -0.898 174.740 175.510 0.214 0.000 1.117 64 N CA -0.701 52.381 53.050 0.053 0.000 0.867 64 N CB 1.541 40.032 38.487 0.006 0.000 1.649 64 N HN 0.614 nan 8.380 nan 0.000 0.479 65 K N 0.564 121.066 120.400 0.169 0.000 2.932 65 K HA 0.338 4.658 4.320 -0.001 0.000 0.194 65 K C -0.764 175.823 176.600 -0.021 0.000 1.132 65 K CA -0.454 55.868 56.287 0.058 0.000 1.071 65 K CB 0.508 32.986 32.500 -0.036 0.000 0.727 65 K HN 0.247 nan 8.250 nan 0.000 0.441 66 D N 0.964 121.356 120.400 -0.013 0.000 2.224 66 D HA -0.105 4.535 4.640 -0.001 0.000 0.205 66 D C 0.072 176.333 176.300 -0.065 0.000 0.965 66 D CA 0.637 54.616 54.000 -0.036 0.000 0.852 66 D CB 0.071 40.857 40.800 -0.022 0.000 0.947 66 D HN 0.336 nan 8.370 nan 0.000 0.494 67 N N 0.909 119.560 118.700 -0.082 0.000 2.492 67 N HA -0.057 4.682 4.740 -0.001 0.000 0.262 67 N C 1.178 176.582 175.510 -0.178 0.000 1.202 67 N CA 0.178 53.154 53.050 -0.124 0.000 0.926 67 N CB 1.100 39.502 38.487 -0.141 0.000 1.078 67 N HN -0.071 nan 8.380 nan 0.000 0.454 68 S N 2.150 117.742 115.700 -0.179 0.000 2.474 68 S HA -0.019 4.450 4.470 -0.001 0.000 0.235 68 S C 0.424 174.819 174.600 -0.341 0.000 0.997 68 S CA 0.258 58.338 58.200 -0.201 0.000 0.949 68 S CB -0.058 63.056 63.200 -0.143 0.000 0.766 68 S HN 0.512 nan 8.310 nan 0.000 0.517 69 N N 3.587 121.988 118.700 -0.498 0.000 2.411 69 N HA 0.247 4.987 4.740 -0.001 0.000 0.259 69 N C -1.808 173.118 175.510 -0.974 0.000 1.103 69 N CA -1.881 50.543 53.050 -1.045 0.000 0.954 69 N CB 1.399 39.103 38.487 -1.305 0.000 1.085 69 N HN 0.219 nan 8.380 nan 0.000 0.485 70 P HA -0.131 nan 4.420 nan 0.000 0.218 70 P C 0.925 178.085 177.300 -0.234 0.000 1.148 70 P CA 1.352 64.217 63.100 -0.391 0.000 0.822 70 P CB -0.047 31.540 31.700 -0.188 0.000 0.784 71 W N 0.640 121.908 121.300 -0.053 0.000 2.937 71 W HA 0.186 4.846 4.660 -0.000 0.000 0.245 71 W C 0.982 177.491 176.519 -0.017 0.000 1.306 71 W CA 0.107 57.429 57.345 -0.039 0.000 1.470 71 W CB -1.269 28.147 29.460 -0.073 0.000 1.132 71 W HN -0.038 nan 8.180 nan 0.000 0.675 72 E N 0.770 120.826 120.200 -0.240 0.000 2.496 72 E HA 0.094 4.443 4.350 -0.001 0.000 0.200 72 E C 0.016 176.571 176.600 -0.075 0.000 1.016 72 E CA -0.013 56.323 56.400 -0.108 0.000 0.962 72 E CB 0.139 29.732 29.700 -0.178 0.000 1.071 72 E HN 0.437 nan 8.360 nan 0.000 0.457 73 Q N 0.744 120.511 119.800 -0.055 0.000 2.306 73 Q HA 0.220 4.560 4.340 -0.001 0.000 0.265 73 Q C -0.747 175.300 176.000 0.078 0.000 1.022 73 Q CA -0.929 54.874 55.803 -0.000 0.000 0.853 73 Q CB 1.573 30.281 28.738 -0.049 0.000 1.327 73 Q HN -0.005 nan 8.270 nan 0.000 0.449 74 D N 2.406 122.891 120.400 0.142 0.000 2.479 74 D HA 0.040 4.680 4.640 -0.001 0.000 0.257 74 D C -0.341 176.087 176.300 0.212 0.000 1.230 74 D CA 0.824 54.933 54.000 0.181 0.000 0.912 74 D CB 0.366 41.238 40.800 0.121 0.000 1.130 74 D HN 0.589 nan 8.370 nan 0.000 0.515 75 S N 0.279 116.114 115.700 0.225 0.000 2.643 75 S HA 0.587 5.057 4.470 -0.001 0.000 0.270 75 S C -0.938 173.799 174.600 0.228 0.000 1.166 75 S CA -0.985 57.342 58.200 0.212 0.000 0.815 75 S CB 1.629 64.892 63.200 0.107 0.000 1.139 75 S HN 0.078 nan 8.310 nan 0.000 0.472 76 V N 1.076 121.109 119.914 0.199 0.000 2.495 76 V HA 0.583 4.702 4.120 -0.001 0.000 0.298 76 V C -0.582 175.561 176.094 0.082 0.000 1.031 76 V CA -0.463 61.925 62.300 0.147 0.000 0.871 76 V CB 1.525 33.438 31.823 0.150 0.000 0.988 76 V HN 0.929 nan 8.190 nan 0.000 0.432 77 E N 4.234 124.448 120.200 0.023 0.000 2.212 77 E HA 0.656 5.006 4.350 -0.001 0.000 0.268 77 E C -1.301 175.127 176.600 -0.287 0.000 0.902 77 E CA -0.629 55.675 56.400 -0.159 0.000 0.779 77 E CB 2.799 32.381 29.700 -0.197 0.000 1.172 77 E HN 0.517 nan 8.360 nan 0.000 0.409 78 I N 2.974 123.297 120.570 -0.413 0.000 2.465 78 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 78 I C -1.041 174.768 176.117 -0.513 0.000 1.014 78 I CA -0.710 60.384 61.300 -0.344 0.000 1.093 78 I CB 0.965 38.916 38.000 -0.081 0.000 1.267 78 I HN 0.369 nan 8.210 nan 0.000 0.431 79 F N 6.423 126.178 119.950 -0.325 0.000 2.482 79 F HA 0.602 5.128 4.527 -0.001 0.000 0.331 79 F C -0.154 175.424 175.800 -0.370 0.000 1.115 79 F CA -0.798 56.946 58.000 -0.427 0.000 0.955 79 F CB 1.580 39.919 39.000 -1.102 0.000 1.136 79 F HN 0.062 nan 8.300 nan 0.000 0.452 80 I N 2.394 123.054 120.570 0.150 0.000 2.582 80 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 80 I C -1.153 175.174 176.117 0.351 0.000 1.066 80 I CA -0.678 60.797 61.300 0.291 0.000 1.053 80 I CB 1.972 40.178 38.000 0.344 0.000 1.241 80 I HN 0.512 nan 8.210 nan 0.000 0.421 81 D N 5.194 125.813 120.400 0.366 0.000 2.408 81 D HA 0.256 4.895 4.640 -0.001 0.000 0.261 81 D C 0.795 177.191 176.300 0.160 0.000 1.190 81 D CA -0.225 53.911 54.000 0.226 0.000 0.910 81 D CB 1.091 42.027 40.800 0.227 0.000 1.097 81 D HN 0.506 nan 8.370 nan 0.000 0.522 82 E N 1.624 121.902 120.200 0.129 0.000 2.085 82 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 82 E C 1.067 177.634 176.600 -0.055 0.000 0.994 82 E CA 1.114 57.562 56.400 0.081 0.000 0.801 82 E CB 0.118 29.882 29.700 0.106 0.000 0.743 82 E HN 0.454 nan 8.360 nan 0.000 0.453 83 N N 0.382 118.997 118.700 -0.142 0.000 2.336 83 N HA -0.076 4.664 4.740 -0.001 0.000 0.189 83 N C 0.074 175.498 175.510 -0.144 0.000 1.113 83 N CA 0.301 53.212 53.050 -0.233 0.000 0.858 83 N CB -0.037 38.136 38.487 -0.525 0.000 0.970 83 N HN -0.053 nan 8.380 nan 0.000 0.471 84 N N 0.427 119.089 118.700 -0.064 0.000 2.716 84 N HA -0.253 4.486 4.740 -0.001 0.000 0.250 84 N C -0.181 175.375 175.510 0.076 0.000 1.033 84 N CA 0.651 53.715 53.050 0.023 0.000 0.727 84 N CB -2.002 36.513 38.487 0.046 0.000 0.950 84 N HN 0.665 nan 8.380 nan 0.000 0.541 85 H N 0.542 119.567 119.070 -0.076 0.000 2.524 85 H HA 0.023 4.579 4.556 -0.001 0.000 0.282 85 H C 0.398 175.641 175.328 -0.142 0.000 1.016 85 H CA 0.599 56.584 56.048 -0.104 0.000 1.270 85 H CB 0.228 29.916 29.762 -0.124 0.000 1.394 85 H HN 0.154 nan 8.280 nan 0.000 0.568 86 K N 1.774 122.143 120.400 -0.052 0.000 3.096 86 K HA -0.139 4.181 4.320 -0.001 0.000 0.266 86 K C 0.028 176.497 176.600 -0.218 0.000 1.043 86 K CA 0.856 57.049 56.287 -0.157 0.000 0.758 86 K CB -1.967 30.476 32.500 -0.096 0.000 1.260 86 K HN 0.519 nan 8.250 nan 0.000 0.481 87 T N -3.590 110.788 114.554 -0.292 0.000 2.766 87 T HA 0.357 4.707 4.350 -0.001 0.000 0.295 87 T C 1.584 176.036 174.700 -0.412 0.000 1.024 87 T CA -0.025 61.831 62.100 -0.406 0.000 1.018 87 T CB 1.469 69.922 68.868 -0.693 0.000 1.002 87 T HN 0.253 nan 8.240 nan 0.000 0.532 88 G N -0.212 108.388 108.800 -0.334 0.000 3.042 88 G HA2 0.384 4.344 3.960 -0.001 0.000 0.212 88 G HA3 0.384 4.344 3.960 -0.001 0.000 0.212 88 G C -0.225 174.630 174.900 -0.074 0.000 1.166 88 G CA -0.211 44.789 45.100 -0.166 0.000 0.767 88 G HN 0.905 nan 8.290 nan 0.000 0.546 89 Y N -3.254 116.991 120.300 -0.092 0.000 2.655 89 Y HA 0.690 5.240 4.550 -0.001 0.000 0.336 89 Y C -1.419 174.519 175.900 0.063 0.000 1.154 89 Y CA -3.071 55.019 58.100 -0.018 0.000 1.055 89 Y CB 0.700 39.143 38.460 -0.028 0.000 1.295 89 Y HN -0.121 nan 8.280 nan 0.000 0.465 90 Y N 2.156 122.481 120.300 0.041 0.000 2.402 90 Y HA 0.292 4.841 4.550 -0.001 0.000 0.333 90 Y C 0.528 176.497 175.900 0.115 0.000 1.076 90 Y CA -0.503 57.609 58.100 0.019 0.000 1.299 90 Y CB 0.600 39.099 38.460 0.064 0.000 1.197 90 Y HN 0.634 nan 8.280 nan 0.000 0.517 91 E N 1.663 121.911 120.200 0.081 0.000 2.561 91 E HA 0.080 4.430 4.350 -0.001 0.000 0.254 91 E C 0.217 176.889 176.600 0.120 0.000 1.213 91 E CA -0.723 55.744 56.400 0.113 0.000 0.995 91 E CB 0.681 30.384 29.700 0.006 0.000 1.233 91 E HN 0.557 nan 8.360 nan 0.000 0.556 92 D N 1.073 121.532 120.400 0.098 0.000 2.178 92 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 92 D C 1.240 177.587 176.300 0.078 0.000 0.980 92 D CA 1.205 55.258 54.000 0.088 0.000 0.842 92 D CB -0.133 40.708 40.800 0.068 0.000 0.948 92 D HN 0.495 nan 8.370 nan 0.000 0.472 93 D N 0.177 120.605 120.400 0.046 0.000 2.348 93 D HA -0.078 4.562 4.640 -0.001 0.000 0.211 93 D C -0.051 176.296 176.300 0.078 0.000 0.998 93 D CA 0.121 54.153 54.000 0.053 0.000 0.873 93 D CB 0.073 40.872 40.800 -0.001 0.000 0.925 93 D HN 0.020 nan 8.370 nan 0.000 0.524 94 D N 0.982 121.406 120.400 0.039 0.000 2.304 94 D HA 0.506 5.146 4.640 -0.001 0.000 0.247 94 D C -0.192 176.207 176.300 0.165 0.000 1.089 94 D CA -0.007 53.980 54.000 -0.021 0.000 0.910 94 D CB 1.886 42.441 40.800 -0.408 0.000 1.199 94 D HN 0.251 nan 8.370 nan 0.000 0.426 95 A N 1.465 124.427 122.820 0.237 0.000 2.589 95 A HA 0.426 4.745 4.320 -0.001 0.000 0.296 95 A C -1.286 176.471 177.584 0.289 0.000 1.062 95 A CA -0.765 51.439 52.037 0.278 0.000 0.686 95 A CB 1.944 20.954 19.000 0.017 0.000 1.282 95 A HN 0.463 nan 8.150 nan 0.000 0.404 96 Q N 1.311 121.159 119.800 0.081 0.000 2.325 96 Q HA 0.692 5.032 4.340 -0.001 0.000 0.270 96 Q C -2.003 173.741 176.000 -0.426 0.000 1.020 96 Q CA -0.366 55.371 55.803 -0.109 0.000 0.785 96 Q CB 0.945 29.740 28.738 0.095 0.000 1.259 96 Q HN 0.569 nan 8.270 nan 0.000 0.452 97 F N 1.912 121.607 119.950 -0.425 0.000 2.522 97 F HA 0.629 5.155 4.527 -0.001 0.000 0.324 97 F C 0.138 175.625 175.800 -0.521 0.000 1.077 97 F CA -0.802 56.833 58.000 -0.609 0.000 0.944 97 F CB 1.963 40.285 39.000 -1.129 0.000 1.175 97 F HN 0.449 nan 8.300 nan 0.000 0.468 98 R N 1.387 121.719 120.500 -0.282 0.000 2.651 98 R HA 0.837 5.176 4.340 -0.001 0.000 0.278 98 R C -2.360 173.966 176.300 0.043 0.000 1.010 98 R CA -0.770 55.275 56.100 -0.093 0.000 0.896 98 R CB 2.481 32.725 30.300 -0.093 0.000 1.211 98 R HN 0.637 nan 8.270 nan 0.000 0.456 99 V N 4.589 124.572 119.914 0.114 0.000 2.777 99 V HA 0.411 4.531 4.120 -0.001 0.000 0.306 99 V C -1.421 174.698 176.094 0.041 0.000 1.112 99 V CA -0.767 61.584 62.300 0.085 0.000 0.917 99 V CB 2.007 33.899 31.823 0.116 0.000 1.018 99 V HN 1.036 nan 8.190 nan 0.000 0.426 100 N N 4.521 123.190 118.700 -0.051 0.000 2.476 100 N HA 0.255 4.994 4.740 -0.001 0.000 0.287 100 N C 0.697 176.085 175.510 -0.204 0.000 1.262 100 N CA 0.152 53.141 53.050 -0.103 0.000 0.980 100 N CB 0.072 38.437 38.487 -0.204 0.000 1.163 100 N HN 0.829 nan 8.380 nan 0.000 0.592 101 Y N -2.408 117.639 120.300 -0.423 0.000 2.639 101 Y HA 0.191 4.740 4.550 -0.001 0.000 0.297 101 Y C 1.078 176.788 175.900 -0.317 0.000 1.151 101 Y CA 0.585 58.291 58.100 -0.658 0.000 1.335 101 Y CB -0.215 37.633 38.460 -1.019 0.000 0.994 101 Y HN 0.258 nan 8.280 nan 0.000 0.548 102 M N 0.730 119.965 119.600 -0.607 0.000 2.419 102 M HA 0.158 4.638 4.480 -0.001 0.000 0.252 102 M C 0.326 176.487 176.300 -0.232 0.000 1.143 102 M CA 0.174 55.224 55.300 -0.418 0.000 0.985 102 M CB -0.489 31.795 32.600 -0.526 0.000 1.489 102 M HN 0.435 nan 8.290 nan 0.000 0.484 103 N N 2.874 121.461 118.700 -0.187 0.000 2.747 103 N HA -0.171 4.569 4.740 -0.001 0.000 0.249 103 N C -1.014 174.427 175.510 -0.115 0.000 1.107 103 N CA 0.678 53.654 53.050 -0.124 0.000 0.707 103 N CB -0.733 37.695 38.487 -0.098 0.000 1.054 103 N HN 0.534 nan 8.380 nan 0.000 0.555 104 E N 0.657 120.776 120.200 -0.135 0.000 2.174 104 E HA 0.209 4.558 4.350 -0.001 0.000 0.282 104 E C -0.273 176.284 176.600 -0.072 0.000 0.992 104 E CA -0.449 55.891 56.400 -0.100 0.000 0.803 104 E CB 0.829 30.448 29.700 -0.135 0.000 1.090 104 E HN 0.338 nan 8.360 nan 0.000 0.396 105 Q N 1.618 121.400 119.800 -0.029 0.000 2.230 105 Q HA 0.376 4.716 4.340 -0.001 0.000 0.253 105 Q C -0.248 175.617 176.000 -0.226 0.000 0.919 105 Q CA -0.499 55.260 55.803 -0.073 0.000 0.908 105 Q CB 1.691 30.485 28.738 0.095 0.000 1.245 105 Q HN 0.541 nan 8.270 nan 0.000 0.437 106 T N -1.506 112.754 114.554 -0.489 0.000 2.901 106 T HA 0.782 5.131 4.350 -0.001 0.000 0.293 106 T C -0.904 173.285 174.700 -0.852 0.000 1.084 106 T CA -0.717 61.142 62.100 -0.401 0.000 1.008 106 T CB 0.913 69.713 68.868 -0.114 0.000 1.170 106 T HN 0.348 nan 8.240 nan 0.000 0.509 107 F N -0.598 119.363 119.950 0.018 0.000 2.578 107 F HA 0.752 5.279 4.527 -0.000 0.000 0.311 107 F C 0.765 176.526 175.800 -0.066 0.000 1.094 107 F CA -0.790 57.160 58.000 -0.082 0.000 0.923 107 F CB 2.197 41.123 39.000 -0.124 0.000 1.230 107 F HN 1.051 nan 8.300 nan 0.000 0.450 108 G N -0.068 108.750 108.800 0.030 0.000 2.702 108 G HA2 0.464 4.424 3.960 -0.001 0.000 0.254 108 G HA3 0.464 4.424 3.960 -0.001 0.000 0.254 108 G C -0.745 174.147 174.900 -0.013 0.000 1.380 108 G CA -0.713 44.398 45.100 0.019 0.000 1.042 108 G HN 0.501 nan 8.290 nan 0.000 0.557 109 T N 0.103 114.612 114.554 -0.074 0.000 2.908 109 T HA 0.354 4.704 4.350 -0.001 0.000 0.301 109 T C 1.588 176.316 174.700 0.048 0.000 1.019 109 T CA 1.652 63.706 62.100 -0.077 0.000 1.152 109 T CB 0.556 69.243 68.868 -0.302 0.000 0.966 109 T HN 1.840 nan 8.240 nan 0.000 0.540 110 G N 2.623 111.449 108.800 0.044 0.000 2.304 110 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.252 110 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.252 110 G C 0.546 175.343 174.900 -0.172 0.000 1.014 110 G CA 0.017 45.136 45.100 0.032 0.000 0.619 110 G HN 1.170 nan 8.290 nan 0.000 0.525 111 G N -0.129 108.463 108.800 -0.347 0.000 2.442 111 G HA2 0.571 4.531 3.960 -0.001 0.000 0.249 111 G HA3 0.571 4.531 3.960 -0.001 0.000 0.249 111 G C -0.065 174.576 174.900 -0.431 0.000 1.263 111 G CA 1.203 45.856 45.100 -0.744 0.000 0.846 111 G HN 1.399 nan 8.290 nan 0.000 0.555 112 S N 1.951 117.404 115.700 -0.412 0.000 2.536 112 S HA 0.624 5.093 4.470 -0.001 0.000 0.271 112 S C -1.786 172.516 174.600 -0.497 0.000 1.134 112 S CA -1.234 56.602 58.200 -0.606 0.000 0.897 112 S CB 2.523 65.600 63.200 -0.206 0.000 1.094 112 S HN 0.308 nan 8.310 nan 0.000 0.473 113 P HA 0.041 nan 4.420 nan 0.000 0.223 113 P C 1.101 178.479 177.300 0.131 0.000 1.151 113 P CA 0.913 63.998 63.100 -0.026 0.000 0.787 113 P CB -0.048 31.645 31.700 -0.011 0.000 0.788 114 A N 0.423 123.264 122.820 0.036 0.000 2.119 114 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 114 A C 1.967 179.644 177.584 0.155 0.000 1.153 114 A CA 0.783 52.870 52.037 0.084 0.000 0.692 114 A CB -0.666 18.357 19.000 0.038 0.000 0.799 114 A HN 0.151 nan 8.150 nan 0.000 0.458 115 R N -2.210 118.428 120.500 0.231 0.000 2.629 115 R HA 0.295 4.634 4.340 -0.001 0.000 0.386 115 R C -1.319 175.214 176.300 0.389 0.000 1.071 115 R CA -0.133 56.130 56.100 0.272 0.000 1.104 115 R CB 0.430 30.885 30.300 0.258 0.000 1.370 115 R HN 0.315 nan 8.270 nan 0.000 0.574 116 F N 1.644 121.720 119.950 0.211 0.000 2.612 116 F HA 0.375 4.902 4.527 -0.001 0.000 0.332 116 F C -1.005 174.871 175.800 0.127 0.000 1.167 116 F CA -1.432 56.664 58.000 0.160 0.000 0.970 116 F CB 1.256 40.541 39.000 0.475 0.000 1.234 116 F HN -0.294 nan 8.300 nan 0.000 0.453 117 K N 4.451 124.767 120.400 -0.141 0.000 2.292 117 K HA 0.743 5.063 4.320 -0.001 0.000 0.257 117 K C -1.111 175.237 176.600 -0.420 0.000 0.940 117 K CA -0.321 55.834 56.287 -0.219 0.000 0.811 117 K CB 1.554 33.978 32.500 -0.127 0.000 1.120 117 K HN 0.750 nan 8.250 nan 0.000 0.428 118 T N -0.354 113.962 114.554 -0.396 0.000 2.883 118 T HA 0.829 5.179 4.350 -0.001 0.000 0.301 118 T C -1.223 173.363 174.700 -0.191 0.000 1.158 118 T CA -1.003 60.878 62.100 -0.365 0.000 1.007 118 T CB 1.825 70.367 68.868 -0.544 0.000 1.186 118 T HN 0.566 nan 8.240 nan 0.000 0.499 119 A N 1.032 123.773 122.820 -0.130 0.000 2.520 119 A HA 0.791 5.111 4.320 -0.001 0.000 0.298 119 A C -1.286 176.271 177.584 -0.045 0.000 1.051 119 A CA -0.782 51.209 52.037 -0.076 0.000 0.690 119 A CB 1.901 20.868 19.000 -0.054 0.000 1.281 119 A HN 1.038 nan 8.150 nan 0.000 0.402 120 V N 1.593 121.493 119.914 -0.024 0.000 2.709 120 V HA 0.620 4.740 4.120 -0.001 0.000 0.308 120 V C -0.284 175.828 176.094 0.029 0.000 1.062 120 V CA -0.616 61.699 62.300 0.024 0.000 0.901 120 V CB 2.008 33.849 31.823 0.029 0.000 1.003 120 V HN 0.918 nan 8.190 nan 0.000 0.425 121 K N 4.264 124.697 120.400 0.056 0.000 2.507 121 K HA 0.650 4.970 4.320 -0.001 0.000 0.252 121 K C -1.115 175.536 176.600 0.084 0.000 0.943 121 K CA -0.643 55.671 56.287 0.046 0.000 0.808 121 K CB 1.509 34.020 32.500 0.018 0.000 1.142 121 K HN 0.616 nan 8.250 nan 0.000 0.426 122 L N 6.002 127.273 121.223 0.079 0.000 2.439 122 L HA 0.390 4.730 4.340 -0.001 0.000 0.269 122 L C 0.430 177.335 176.870 0.060 0.000 1.179 122 L CA -0.330 54.569 54.840 0.097 0.000 0.828 122 L CB 0.266 42.366 42.059 0.068 0.000 1.106 122 L HN 0.623 nan 8.230 nan 0.000 0.467 123 I N -1.905 118.700 120.570 0.058 0.000 3.174 123 I HA 0.499 4.669 4.170 -0.001 0.000 0.313 123 I C -0.664 175.462 176.117 0.015 0.000 1.155 123 I CA -1.182 60.132 61.300 0.023 0.000 0.977 123 I CB 1.911 39.913 38.000 0.003 0.000 1.248 123 I HN 0.285 nan 8.210 nan 0.000 0.453 124 E N 1.793 121.994 120.200 0.002 0.000 2.415 124 E HA 0.383 4.733 4.350 -0.001 0.000 0.260 124 E C 0.860 177.456 176.600 -0.007 0.000 1.016 124 E CA 1.707 58.105 56.400 -0.003 0.000 0.924 124 E CB 0.248 29.945 29.700 -0.006 0.000 0.961 124 E HN 0.953 nan 8.360 nan 0.000 0.459 125 G N 2.290 111.087 108.800 -0.005 0.000 2.159 125 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.256 125 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.256 125 G C 0.580 175.476 174.900 -0.007 0.000 0.977 125 G CA 0.202 45.296 45.100 -0.010 0.000 0.652 125 G HN 1.126 nan 8.290 nan 0.000 0.531 126 G N -1.235 107.576 108.800 0.018 0.000 2.452 126 G HA2 0.741 4.700 3.960 -0.001 0.000 0.224 126 G HA3 0.741 4.700 3.960 -0.001 0.000 0.224 126 G C -0.921 174.076 174.900 0.161 0.000 1.208 126 G CA 0.181 45.312 45.100 0.052 0.000 0.946 126 G HN 1.814 nan 8.290 nan 0.000 0.481 127 Y N -1.557 118.724 120.300 -0.032 0.000 2.624 127 Y HA 0.814 5.363 4.550 -0.001 0.000 0.334 127 Y C -1.103 174.780 175.900 -0.027 0.000 1.155 127 Y CA -1.619 56.471 58.100 -0.017 0.000 1.046 127 Y CB 1.247 39.718 38.460 0.019 0.000 1.316 127 Y HN 0.545 nan 8.280 nan 0.000 0.457 128 I N 3.088 123.709 120.570 0.084 0.000 2.378 128 I HA 0.500 4.670 4.170 -0.001 0.000 0.291 128 I C -0.975 175.168 176.117 0.042 0.000 0.992 128 I CA -1.226 60.056 61.300 -0.030 0.000 1.154 128 I CB 1.833 39.795 38.000 -0.063 0.000 1.315 128 I HN 0.467 nan 8.210 nan 0.000 0.448 129 V N 6.018 125.927 119.914 -0.008 0.000 2.398 129 V HA 0.335 4.454 4.120 -0.001 0.000 0.286 129 V C -0.164 175.889 176.094 -0.069 0.000 1.026 129 V CA -0.506 61.807 62.300 0.022 0.000 0.868 129 V CB 1.664 33.536 31.823 0.082 0.000 0.982 129 V HN 0.719 nan 8.190 nan 0.000 0.443 130 E N 3.512 123.676 120.200 -0.060 0.000 2.185 130 E HA 0.747 5.096 4.350 -0.001 0.000 0.261 130 E C -0.795 175.789 176.600 -0.026 0.000 0.879 130 E CA -0.425 55.941 56.400 -0.056 0.000 0.756 130 E CB 1.694 31.375 29.700 -0.032 0.000 1.152 130 E HN 0.857 nan 8.360 nan 0.000 0.416 131 A N 2.839 125.677 122.820 0.029 0.000 2.469 131 A HA 0.908 5.227 4.320 -0.001 0.000 0.299 131 A C -1.357 176.273 177.584 0.077 0.000 1.098 131 A CA -0.387 51.636 52.037 -0.022 0.000 0.737 131 A CB 1.908 20.907 19.000 -0.002 0.000 1.312 131 A HN 0.607 nan 8.150 nan 0.000 0.414 132 A N 1.100 123.902 122.820 -0.031 0.000 2.343 132 A HA 0.716 5.036 4.320 -0.001 0.000 0.308 132 A C -0.969 176.579 177.584 -0.061 0.000 1.092 132 A CA -0.269 51.698 52.037 -0.116 0.000 0.751 132 A CB 0.499 19.361 19.000 -0.231 0.000 1.203 132 A HN 0.695 nan 8.150 nan 0.000 0.452 133 I N 2.374 122.838 120.570 -0.177 0.000 2.382 133 I HA 0.283 4.453 4.170 -0.001 0.000 0.286 133 I C 0.237 176.179 176.117 -0.291 0.000 1.002 133 I CA -0.565 60.578 61.300 -0.261 0.000 1.135 133 I CB 1.827 39.484 38.000 -0.571 0.000 1.288 133 I HN 0.700 nan 8.210 nan 0.000 0.448 134 K N 6.368 126.705 120.400 -0.105 0.000 2.379 134 K HA 0.135 4.454 4.320 -0.001 0.000 0.284 134 K C -0.761 175.670 176.600 -0.281 0.000 1.044 134 K CA -0.302 55.733 56.287 -0.419 0.000 0.974 134 K CB 0.597 32.936 32.500 -0.269 0.000 0.962 134 K HN 0.380 nan 8.250 nan 0.000 0.474 135 W N 4.251 125.451 121.300 -0.166 0.000 2.231 135 W HA -0.010 4.650 4.660 -0.000 0.000 0.341 135 W C 1.425 177.926 176.519 -0.031 0.000 1.298 135 W CA -0.098 57.213 57.345 -0.057 0.000 1.266 135 W CB 0.484 29.911 29.460 -0.056 0.000 1.172 135 W HN 0.674 nan 8.180 nan 0.000 0.568 136 K N -0.030 120.540 120.400 0.284 0.000 2.240 136 K HA -0.053 4.267 4.320 -0.001 0.000 0.202 136 K C 1.683 178.358 176.600 0.126 0.000 1.053 136 K CA 1.545 57.933 56.287 0.169 0.000 0.973 136 K CB 0.087 32.683 32.500 0.161 0.000 0.924 136 K HN 0.591 nan 8.250 nan 0.000 0.477 137 T N -1.075 113.552 114.554 0.122 0.000 3.003 137 T HA 0.275 4.624 4.350 -0.001 0.000 0.261 137 T C 0.726 175.429 174.700 0.006 0.000 1.003 137 T CA -0.602 61.530 62.100 0.053 0.000 0.917 137 T CB -0.280 68.606 68.868 0.030 0.000 1.084 137 T HN 0.258 nan 8.240 nan 0.000 0.522 138 I N -2.912 117.652 120.570 -0.010 0.000 3.002 138 I HA 0.929 5.099 4.170 -0.001 0.000 0.310 138 I C -0.803 175.199 176.117 -0.192 0.000 1.087 138 I CA -1.745 59.470 61.300 -0.141 0.000 1.017 138 I CB 2.075 39.902 38.000 -0.288 0.000 1.226 138 I HN -0.114 nan 8.210 nan 0.000 0.443 139 K N 3.461 123.732 120.400 -0.216 0.000 2.646 139 K HA 0.557 4.877 4.320 -0.001 0.000 0.210 139 K C -2.805 173.659 176.600 -0.226 0.000 1.020 139 K CA -1.514 54.675 56.287 -0.164 0.000 1.040 139 K CB -0.122 32.350 32.500 -0.047 0.000 1.253 139 K HN 0.684 nan 8.250 nan 0.000 0.532 140 P HA 0.103 nan 4.420 nan 0.000 0.266 140 P C -0.021 177.226 177.300 -0.089 0.000 1.193 140 P CA 0.522 63.376 63.100 -0.410 0.000 0.770 140 P CB 0.893 32.158 31.700 -0.725 0.000 0.836 141 T N -1.025 113.431 114.554 -0.163 0.000 2.916 141 T HA 0.571 4.920 4.350 -0.001 0.000 0.292 141 T C -2.986 171.678 174.700 -0.061 0.000 1.064 141 T CA -2.726 59.380 62.100 0.010 0.000 1.011 141 T CB 1.052 69.907 68.868 -0.022 0.000 1.152 141 T HN 0.076 nan 8.240 nan 0.000 0.510 142 P HA 0.236 nan 4.420 nan 0.000 0.265 142 P C 0.071 177.353 177.300 -0.029 0.000 1.187 142 P CA 0.418 63.585 63.100 0.111 0.000 0.766 142 P CB 0.059 31.851 31.700 0.154 0.000 0.820 143 N N -1.647 117.019 118.700 -0.057 0.000 2.878 143 N HA -0.130 4.610 4.740 -0.001 0.000 0.247 143 N C -0.415 175.021 175.510 -0.123 0.000 1.021 143 N CA 1.128 54.137 53.050 -0.068 0.000 0.873 143 N CB -2.271 36.201 38.487 -0.025 0.000 1.128 143 N HN 0.372 nan 8.380 nan 0.000 0.571 144 T N 0.854 115.273 114.554 -0.225 0.000 2.907 144 T HA 0.443 4.792 4.350 -0.001 0.000 0.298 144 T C 0.538 175.103 174.700 -0.225 0.000 1.017 144 T CA -0.129 61.823 62.100 -0.247 0.000 1.118 144 T CB 1.746 70.386 68.868 -0.380 0.000 0.948 144 T HN -0.056 nan 8.240 nan 0.000 0.531 145 V N 5.416 125.244 119.914 -0.144 0.000 2.448 145 V HA 0.559 4.679 4.120 -0.001 0.000 0.295 145 V C 0.123 176.191 176.094 -0.044 0.000 1.025 145 V CA -0.863 61.391 62.300 -0.076 0.000 0.859 145 V CB 1.097 32.909 31.823 -0.019 0.000 0.988 145 V HN 0.799 nan 8.190 nan 0.000 0.431 146 I N 1.449 122.024 120.570 0.008 0.000 2.910 146 I HA 0.985 5.155 4.170 -0.001 0.000 0.310 146 I C 0.506 176.747 176.117 0.206 0.000 1.043 146 I CA -0.793 60.560 61.300 0.089 0.000 1.053 146 I CB 2.103 40.189 38.000 0.144 0.000 1.242 146 I HN 0.614 nan 8.210 nan 0.000 0.452 147 G N 2.419 111.375 108.800 0.261 0.000 2.415 147 G HA2 0.544 4.503 3.960 -0.001 0.000 0.269 147 G HA3 0.544 4.503 3.960 -0.001 0.000 0.269 147 G C -1.465 173.742 174.900 0.512 0.000 1.209 147 G CA -0.208 45.123 45.100 0.386 0.000 0.835 147 G HN 0.668 nan 8.290 nan 0.000 0.534 148 F N 1.858 122.005 119.950 0.329 0.000 2.665 148 F HA 0.648 5.174 4.527 -0.001 0.000 0.308 148 F C -1.249 174.695 175.800 0.240 0.000 1.112 148 F CA -1.088 57.024 58.000 0.187 0.000 0.972 148 F CB 2.463 41.572 39.000 0.183 0.000 1.295 148 F HN 0.586 nan 8.300 nan 0.000 0.440 149 N N 3.769 121.883 118.700 -0.977 0.000 2.745 149 N HA 0.567 5.307 4.740 -0.001 0.000 0.256 149 N C -2.284 172.844 175.510 -0.637 0.000 1.268 149 N CA -0.463 52.282 53.050 -0.510 0.000 0.887 149 N CB 2.238 40.557 38.487 -0.280 0.000 1.575 149 N HN 0.870 nan 8.380 nan 0.000 0.496 150 I N 0.918 121.376 120.570 -0.186 0.000 2.619 150 I HA 0.464 4.633 4.170 -0.001 0.000 0.292 150 I C -1.477 174.731 176.117 0.152 0.000 1.100 150 I CA -0.397 60.876 61.300 -0.044 0.000 1.043 150 I CB 1.730 39.711 38.000 -0.030 0.000 1.239 150 I HN 0.602 nan 8.210 nan 0.000 0.420 151 Q N 5.924 125.841 119.800 0.194 0.000 2.397 151 Q HA 0.641 4.981 4.340 -0.001 0.000 0.275 151 Q C -2.145 173.949 176.000 0.156 0.000 1.090 151 Q CA -0.767 55.166 55.803 0.216 0.000 0.809 151 Q CB 2.701 31.648 28.738 0.348 0.000 1.362 151 Q HN 0.560 nan 8.270 nan 0.000 0.431 152 V N 3.823 123.819 119.914 0.137 0.000 2.384 152 V HA 0.391 4.510 4.120 -0.001 0.000 0.287 152 V C -0.611 175.563 176.094 0.133 0.000 1.020 152 V CA -0.932 61.440 62.300 0.121 0.000 0.850 152 V CB 1.577 33.447 31.823 0.078 0.000 0.987 152 V HN 0.736 nan 8.190 nan 0.000 0.436 153 N N 3.158 121.948 118.700 0.150 0.000 2.426 153 N HA 0.321 5.061 4.740 -0.001 0.000 0.275 153 N C -0.942 174.646 175.510 0.131 0.000 1.019 153 N CA -0.379 52.757 53.050 0.144 0.000 0.941 153 N CB 1.942 40.524 38.487 0.157 0.000 1.123 153 N HN 0.677 nan 8.380 nan 0.000 0.486 154 D N 0.988 121.450 120.400 0.104 0.000 2.381 154 D HA 0.514 5.153 4.640 -0.001 0.000 0.235 154 D C -1.107 175.232 176.300 0.064 0.000 1.068 154 D CA -0.502 53.548 54.000 0.084 0.000 0.832 154 D CB 1.155 41.995 40.800 0.066 0.000 1.101 154 D HN 0.513 nan 8.370 nan 0.000 0.515 155 A N 3.503 126.354 122.820 0.053 0.000 2.325 155 A HA 0.638 4.957 4.320 -0.001 0.000 0.333 155 A C 0.099 177.691 177.584 0.013 0.000 1.155 155 A CA -0.814 51.242 52.037 0.031 0.000 0.814 155 A CB 0.848 19.866 19.000 0.029 0.000 1.206 155 A HN 0.708 nan 8.150 nan 0.000 0.482 156 N N 0.293 118.997 118.700 0.007 0.000 2.491 156 N HA 0.179 4.919 4.740 -0.001 0.000 0.279 156 N C 0.759 176.264 175.510 -0.008 0.000 1.236 156 N CA -0.103 52.946 53.050 -0.002 0.000 0.982 156 N CB 0.231 38.719 38.487 0.002 0.000 1.194 156 N HN 0.603 nan 8.380 nan 0.000 0.582 157 E N -0.028 120.165 120.200 -0.012 0.000 2.333 157 E HA -0.209 4.141 4.350 -0.001 0.000 0.198 157 E C 0.178 176.772 176.600 -0.009 0.000 1.007 157 E CA 1.328 57.720 56.400 -0.014 0.000 0.845 157 E CB -0.369 29.323 29.700 -0.014 0.000 0.766 157 E HN 0.699 nan 8.360 nan 0.000 0.507 158 K N 0.069 120.465 120.400 -0.007 0.000 2.417 158 K HA 0.189 4.509 4.320 -0.001 0.000 0.196 158 K C 0.794 177.389 176.600 -0.009 0.000 1.023 158 K CA 0.405 56.688 56.287 -0.007 0.000 1.122 158 K CB 0.288 32.785 32.500 -0.004 0.000 0.850 158 K HN 0.284 nan 8.250 nan 0.000 0.521 159 G N 1.933 110.728 108.800 -0.009 0.000 2.198 159 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 159 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 159 G C -0.446 174.444 174.900 -0.018 0.000 1.025 159 G CA 0.168 45.259 45.100 -0.015 0.000 0.769 159 G HN 0.384 nan 8.290 nan 0.000 0.507 160 Q N -0.993 118.803 119.800 -0.006 0.000 2.337 160 Q HA 0.532 4.871 4.340 -0.001 0.000 0.266 160 Q C 0.283 176.291 176.000 0.015 0.000 1.023 160 Q CA -0.967 54.837 55.803 0.002 0.000 0.829 160 Q CB 1.868 30.610 28.738 0.007 0.000 1.306 160 Q HN 0.355 nan 8.270 nan 0.000 0.449 161 R N 1.635 122.151 120.500 0.027 0.000 2.316 161 R HA 0.121 4.460 4.340 -0.001 0.000 0.314 161 R C 0.412 176.741 176.300 0.048 0.000 1.069 161 R CA 0.080 56.208 56.100 0.048 0.000 0.959 161 R CB 0.440 30.787 30.300 0.079 0.000 0.987 161 R HN 0.660 nan 8.270 nan 0.000 0.446 162 V N 1.134 121.075 119.914 0.045 0.000 3.556 162 V HA 0.488 4.607 4.120 -0.001 0.000 0.287 162 V C 0.457 176.578 176.094 0.046 0.000 1.422 162 V CA 0.333 62.657 62.300 0.040 0.000 1.038 162 V CB 0.708 32.548 31.823 0.029 0.000 0.850 162 V HN 0.676 nan 8.190 nan 0.000 0.437 163 G N 0.411 109.245 108.800 0.057 0.000 2.701 163 G HA2 0.755 4.714 3.960 -0.001 0.000 0.300 163 G HA3 0.755 4.714 3.960 -0.001 0.000 0.300 163 G C -1.429 173.519 174.900 0.079 0.000 1.410 163 G CA -0.628 44.509 45.100 0.061 0.000 1.014 163 G HN 0.184 nan 8.290 nan 0.000 0.509 164 I N 2.607 123.225 120.570 0.080 0.000 2.540 164 I HA 0.377 4.546 4.170 -0.001 0.000 0.280 164 I C -0.932 175.238 176.117 0.089 0.000 1.083 164 I CA -0.385 60.974 61.300 0.097 0.000 1.080 164 I CB 1.652 39.711 38.000 0.099 0.000 1.205 164 I HN 0.223 nan 8.210 nan 0.000 0.459 165 I N 4.928 125.556 120.570 0.097 0.000 2.569 165 I HA 0.493 4.663 4.170 -0.001 0.000 0.290 165 I C 0.018 176.204 176.117 0.115 0.000 1.088 165 I CA -0.299 61.055 61.300 0.091 0.000 1.047 165 I CB 2.340 40.385 38.000 0.076 0.000 1.237 165 I HN 0.585 nan 8.210 nan 0.000 0.421 166 S N 3.447 119.218 115.700 0.118 0.000 2.851 166 S HA 0.418 4.887 4.470 -0.001 0.000 0.317 166 S C -0.095 174.625 174.600 0.201 0.000 1.144 166 S CA -0.628 57.667 58.200 0.158 0.000 0.862 166 S CB 1.817 65.099 63.200 0.137 0.000 1.259 166 S HN 0.805 nan 8.310 nan 0.000 0.564 167 W N 1.380 122.701 121.300 0.035 0.000 2.480 167 W HA 0.186 4.845 4.660 -0.001 0.000 0.299 167 W C 2.074 178.623 176.519 0.049 0.000 1.187 167 W CA 1.797 59.173 57.345 0.053 0.000 1.347 167 W CB -0.385 29.126 29.460 0.084 0.000 1.121 167 W HN 0.814 nan 8.180 nan 0.000 0.533 168 S N -1.689 113.930 115.700 -0.135 0.000 2.578 168 S HA 0.148 4.618 4.470 -0.001 0.000 0.228 168 S C -0.515 173.989 174.600 -0.159 0.000 1.022 168 S CA -0.083 57.901 58.200 -0.359 0.000 0.967 168 S CB 0.241 63.183 63.200 -0.430 0.000 0.914 168 S HN 0.087 nan 8.310 nan 0.000 0.515 169 D N 2.341 122.701 120.400 -0.066 0.000 2.505 169 D HA 0.422 5.061 4.640 -0.001 0.000 0.250 169 D C -2.374 173.918 176.300 -0.012 0.000 1.164 169 D CA -2.012 51.963 54.000 -0.043 0.000 0.870 169 D CB 2.369 43.143 40.800 -0.043 0.000 1.160 169 D HN 0.004 nan 8.370 nan 0.000 0.549 170 P HA 0.095 nan 4.420 nan 0.000 0.262 170 P C 0.569 177.877 177.300 0.012 0.000 1.304 170 P CA 0.187 63.288 63.100 0.003 0.000 0.859 170 P CB 0.267 31.962 31.700 -0.009 0.000 1.310 171 T N -4.919 109.641 114.554 0.010 0.000 3.044 171 T HA 0.147 4.497 4.350 -0.001 0.000 0.260 171 T C 0.813 175.544 174.700 0.052 0.000 1.019 171 T CA -0.184 61.929 62.100 0.021 0.000 0.921 171 T CB -0.989 67.879 68.868 -0.001 0.000 1.053 171 T HN -0.078 nan 8.240 nan 0.000 0.533 172 N N 1.599 120.342 118.700 0.070 0.000 2.735 172 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 172 N C -0.099 175.546 175.510 0.224 0.000 1.083 172 N CA 0.921 54.052 53.050 0.135 0.000 0.703 172 N CB -1.677 36.885 38.487 0.125 0.000 1.005 172 N HN 0.556 nan 8.380 nan 0.000 0.550 173 N N -1.462 117.303 118.700 0.108 0.000 2.171 173 N HA 0.180 4.919 4.740 -0.001 0.000 0.212 173 N C 0.568 176.001 175.510 -0.129 0.000 1.184 173 N CA 0.246 53.290 53.050 -0.011 0.000 0.888 173 N CB 0.393 38.826 38.487 -0.091 0.000 1.038 173 N HN 0.171 nan 8.380 nan 0.000 0.517 174 S N 0.821 116.481 115.700 -0.066 0.000 2.419 174 S HA -0.108 4.362 4.470 -0.001 0.000 0.235 174 S C 1.609 176.259 174.600 0.083 0.000 1.019 174 S CA 0.742 58.824 58.200 -0.196 0.000 0.982 174 S CB -0.250 62.326 63.200 -1.040 0.000 0.789 174 S HN 0.633 nan 8.310 nan 0.000 0.490 175 W N 2.951 124.336 121.300 0.142 0.000 2.611 175 W HA -0.022 4.638 4.660 -0.001 0.000 0.251 175 W C 1.178 177.702 176.519 0.010 0.000 1.265 175 W CA 0.952 58.458 57.345 0.268 0.000 1.295 175 W CB -0.553 28.952 29.460 0.074 0.000 1.129 175 W HN 0.449 nan 8.180 nan 0.000 0.630 176 R N -0.431 119.746 120.500 -0.538 0.000 2.551 176 R HA 0.146 4.485 4.340 -0.001 0.000 0.316 176 R C -0.660 175.543 176.300 -0.161 0.000 0.934 176 R CA -0.094 55.651 56.100 -0.591 0.000 1.117 176 R CB -0.477 29.039 30.300 -1.307 0.000 1.626 176 R HN -0.160 nan 8.270 nan 0.000 0.513 177 D N 1.560 121.859 120.400 -0.168 0.000 2.375 177 D HA 0.323 4.963 4.640 -0.001 0.000 0.259 177 D C -2.096 173.867 176.300 -0.562 0.000 1.235 177 D CA -2.421 51.416 54.000 -0.272 0.000 0.924 177 D CB 2.090 42.737 40.800 -0.254 0.000 1.143 177 D HN -0.171 nan 8.370 nan 0.000 0.529 178 P HA -0.128 nan 4.420 nan 0.000 0.221 178 P C 1.323 177.994 177.300 -1.047 0.000 1.145 178 P CA 0.898 62.989 63.100 -1.682 0.000 0.795 178 P CB 0.206 31.251 31.700 -1.093 0.000 0.775 179 S N -1.168 114.195 115.700 -0.561 0.000 2.507 179 S HA -0.075 4.395 4.470 -0.001 0.000 0.235 179 S C 1.591 176.047 174.600 -0.240 0.000 0.988 179 S CA 0.837 58.846 58.200 -0.319 0.000 0.944 179 S CB -0.726 62.340 63.200 -0.224 0.000 0.762 179 S HN 0.059 nan 8.310 nan 0.000 0.526 180 K N 0.513 120.747 120.400 -0.278 0.000 2.444 180 K HA 0.280 4.600 4.320 -0.001 0.000 0.193 180 K C -0.316 176.331 176.600 0.078 0.000 1.024 180 K CA -0.107 56.116 56.287 -0.107 0.000 1.077 180 K CB -0.209 32.233 32.500 -0.095 0.000 0.833 180 K HN 0.393 nan 8.250 nan 0.000 0.517 181 F N 0.872 120.744 119.950 -0.131 0.000 2.380 181 F HA 0.376 4.903 4.527 -0.001 0.000 0.325 181 F C 1.646 177.425 175.800 -0.034 0.000 1.136 181 F CA -1.566 56.397 58.000 -0.063 0.000 1.171 181 F CB -0.258 38.745 39.000 0.005 0.000 1.230 181 F HN -0.088 nan 8.300 nan 0.000 0.554 182 G N 0.369 109.317 108.800 0.246 0.000 2.568 182 G HA2 0.318 4.278 3.960 -0.001 0.000 0.293 182 G HA3 0.318 4.278 3.960 -0.001 0.000 0.293 182 G C -0.803 174.319 174.900 0.370 0.000 1.347 182 G CA -0.832 44.319 45.100 0.084 0.000 1.039 182 G HN 0.498 nan 8.290 nan 0.000 0.523 183 N N -0.512 118.404 118.700 0.360 0.000 2.372 183 N HA 0.440 5.179 4.740 -0.001 0.000 0.291 183 N C -1.451 174.292 175.510 0.388 0.000 1.024 183 N CA -0.427 52.818 53.050 0.325 0.000 0.873 183 N CB 2.282 40.879 38.487 0.183 0.000 1.206 183 N HN 0.271 nan 8.380 nan 0.000 0.486 184 L N 1.594 122.975 121.223 0.263 0.000 2.342 184 L HA 0.569 4.908 4.340 -0.001 0.000 0.276 184 L C 0.140 177.020 176.870 0.016 0.000 0.997 184 L CA -0.596 54.311 54.840 0.111 0.000 0.838 184 L CB 0.781 42.824 42.059 -0.027 0.000 1.224 184 L HN 0.592 nan 8.230 nan 0.000 0.416 185 R N 5.662 126.164 120.500 0.004 0.000 2.234 185 R HA 0.604 4.944 4.340 -0.001 0.000 0.324 185 R C -0.856 175.378 176.300 -0.111 0.000 1.054 185 R CA -0.328 55.744 56.100 -0.048 0.000 0.912 185 R CB -0.098 30.203 30.300 0.001 0.000 1.030 185 R HN 0.726 nan 8.270 nan 0.000 0.455 186 L N 5.068 126.118 121.223 -0.287 0.000 2.295 186 L HA 0.454 4.794 4.340 -0.001 0.000 0.288 186 L C 0.469 177.216 176.870 -0.204 0.000 1.079 186 L CA -0.361 54.129 54.840 -0.583 0.000 0.830 186 L CB 0.060 41.255 42.059 -1.441 0.000 1.200 186 L HN 0.757 nan 8.230 nan 0.000 0.438 187 I N -0.603 120.118 120.570 0.253 0.000 2.863 187 I HA 0.803 4.973 4.170 -0.001 0.000 0.311 187 I C 0.143 176.590 176.117 0.550 0.000 1.026 187 I CA -0.848 60.653 61.300 0.336 0.000 1.077 187 I CB 1.453 39.567 38.000 0.191 0.000 1.262 187 I HN 0.420 nan 8.210 nan 0.000 0.461 188 K N 0.000 120.601 120.400 0.336 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 188 K CA 0.000 56.416 56.287 0.215 0.000 0.838 188 K CB 0.000 32.562 32.500 0.103 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543