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 1ojy_1_A DATA FIRST_RESID 2 DATA SEQUENCE QDcGLPPDVP NAQPALEGRT SFPEDTVITY KcEESFVKIP GEKDSVIcLK DATA SEQUENCE GSQWSDIEEF cNRScEVPTR LNSASLKQPY ITQNYFPVGT VVEYEcRPGY DATA SEQUENCE RREPSLSPKL TcLQNLKWST AVEFcKKKSc PNPGEIRNGQ IDVPGGILFG DATA SEQUENCE ATISFScNTG YKLFGSTSSF cLISGSSVQW SDPLPEcREI YcPAPPQIDN DATA SEQUENCE GIIQGERDHY GYRQSVTYAc NKGFTMIGEH SIYcTVNNDE GEWSGPPPEc DATA SEQUENCE RG 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.955 176.000 -0.075 0.000 1.003 2 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 2 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 3 D N 0.193 120.549 120.400 -0.074 0.000 2.505 3 D HA 0.463 5.103 4.640 0.000 0.000 0.249 3 D C -0.665 175.579 176.300 -0.093 0.000 1.082 3 D CA -0.407 53.546 54.000 -0.079 0.000 0.839 3 D CB 1.367 42.132 40.800 -0.059 0.000 1.317 3 D HN 0.213 nan 8.370 nan 0.000 0.497 4 c N 2.234 120.743 118.600 -0.152 0.000 2.605 4 c HA 0.672 5.242 4.570 0.000 0.000 0.404 4 c C 1.603 175.803 174.090 0.183 0.000 1.284 4 c CA -0.379 55.827 56.329 -0.205 0.000 2.199 4 c CB 0.454 42.392 42.510 -0.952 0.000 2.647 4 c HN 0.693 nan 8.230 nan 0.000 0.604 5 G N 1.565 110.529 108.800 0.274 0.000 2.546 5 G HA2 0.437 4.398 3.960 0.000 0.000 0.239 5 G HA3 0.437 4.398 3.960 0.000 0.000 0.239 5 G C -0.333 175.030 174.900 0.772 0.000 1.476 5 G CA -0.680 44.650 45.100 0.383 0.000 1.064 5 G HN 0.723 nan 8.290 nan 0.000 0.561 6 L N 1.880 123.423 121.223 0.533 0.000 2.410 6 L HA 0.218 4.558 4.340 0.000 0.000 0.273 6 L C -1.794 175.215 176.870 0.230 0.000 1.152 6 L CA -1.375 53.736 54.840 0.452 0.000 0.855 6 L CB 0.812 43.018 42.059 0.245 0.000 1.129 6 L HN 0.224 nan 8.230 nan 0.000 0.463 7 P HA 0.016 nan 4.420 nan 0.000 0.270 7 P C -2.347 174.838 177.300 -0.192 0.000 1.216 7 P CA -0.592 62.050 63.100 -0.763 0.000 0.788 7 P CB -0.226 30.937 31.700 -0.895 0.000 0.883 8 P HA 0.086 nan 4.420 nan 0.000 0.274 8 P C -0.576 176.730 177.300 0.010 0.000 1.260 8 P CA 0.247 63.346 63.100 -0.003 0.000 0.793 8 P CB 0.301 31.994 31.700 -0.012 0.000 1.048 9 D N 0.057 120.448 120.400 -0.015 0.000 2.313 9 D HA 0.254 4.895 4.640 0.000 0.000 0.239 9 D C -0.958 175.275 176.300 -0.112 0.000 1.142 9 D CA 0.056 54.038 54.000 -0.030 0.000 0.847 9 D CB 0.457 41.247 40.800 -0.017 0.000 1.082 9 D HN -0.123 nan 8.370 nan 0.000 0.480 10 V N 5.871 125.679 119.914 -0.177 0.000 2.384 10 V HA 0.297 4.417 4.120 0.000 0.000 0.287 10 V C -2.097 173.872 176.094 -0.209 0.000 1.020 10 V CA -1.854 60.290 62.300 -0.259 0.000 0.850 10 V CB 1.736 33.257 31.823 -0.503 0.000 0.987 10 V HN 0.407 nan 8.190 nan 0.000 0.436 11 P HA 0.146 nan 4.420 nan 0.000 0.263 11 P C 0.321 177.390 177.300 -0.385 0.000 1.195 11 P CA 0.474 63.433 63.100 -0.235 0.000 0.762 11 P CB 0.121 31.705 31.700 -0.194 0.000 0.799 12 N N -0.467 117.976 118.700 -0.429 0.000 2.878 12 N HA -0.181 4.559 4.740 0.000 0.000 0.247 12 N C -0.224 174.984 175.510 -0.503 0.000 1.021 12 N CA 1.501 54.132 53.050 -0.698 0.000 0.873 12 N CB -1.725 35.922 38.487 -1.400 0.000 1.128 12 N HN 0.571 nan 8.380 nan 0.000 0.571 13 A N -0.079 122.568 122.820 -0.287 0.000 2.475 13 A HA 0.713 5.033 4.320 0.000 0.000 0.301 13 A C -0.805 176.831 177.584 0.086 0.000 1.059 13 A CA -0.436 51.545 52.037 -0.093 0.000 0.710 13 A CB 2.172 21.134 19.000 -0.064 0.000 1.288 13 A HN 0.020 nan 8.150 nan 0.000 0.408 14 Q N 1.979 121.871 119.800 0.153 0.000 2.309 14 Q HA 0.519 4.859 4.340 0.000 0.000 0.270 14 Q C -2.777 173.260 176.000 0.062 0.000 1.023 14 Q CA -2.190 53.686 55.803 0.121 0.000 0.758 14 Q CB 2.267 31.031 28.738 0.042 0.000 1.247 14 Q HN 0.516 nan 8.270 nan 0.000 0.455 15 P HA 0.079 nan 4.420 nan 0.000 0.267 15 P C -0.957 176.160 177.300 -0.304 0.000 1.205 15 P CA -0.055 62.703 63.100 -0.570 0.000 0.765 15 P CB 0.819 31.979 31.700 -0.900 0.000 0.828 16 A N 4.614 127.263 122.820 -0.284 0.000 2.666 16 A HA 0.197 4.517 4.320 0.000 0.000 0.301 16 A C 1.382 178.883 177.584 -0.138 0.000 1.470 16 A CA -0.343 51.603 52.037 -0.151 0.000 1.159 16 A CB -1.082 17.853 19.000 -0.108 0.000 1.116 16 A HN 0.529 nan 8.150 nan 0.000 0.548 17 L N 1.405 122.587 121.223 -0.069 0.000 2.034 17 L HA -0.009 4.331 4.340 0.000 0.000 0.203 17 L C 0.660 177.596 176.870 0.109 0.000 1.074 17 L CA 0.623 55.501 54.840 0.062 0.000 0.748 17 L CB -0.849 41.300 42.059 0.151 0.000 0.905 17 L HN 0.804 nan 8.230 nan 0.000 0.439 18 E N 0.237 120.475 120.200 0.062 0.000 2.369 18 E HA -0.199 4.151 4.350 0.000 0.000 0.165 18 E C 0.371 177.007 176.600 0.060 0.000 1.622 18 E CA 0.237 56.666 56.400 0.049 0.000 0.660 18 E CB -2.011 27.707 29.700 0.029 0.000 1.085 18 E HN 0.581 nan 8.360 nan 0.000 0.346 19 G N 1.435 110.267 108.800 0.053 0.000 4.864 19 G HA2 0.333 4.293 3.960 0.000 0.000 0.280 19 G HA3 0.333 4.293 3.960 0.000 0.000 0.280 19 G C 0.213 175.142 174.900 0.048 0.000 1.239 19 G CA -0.767 44.366 45.100 0.054 0.000 0.951 19 G HN 0.032 nan 8.290 nan 0.000 0.583 20 R N -0.703 119.839 120.500 0.070 0.000 2.995 20 R HA 0.609 4.949 4.340 0.000 0.000 0.287 20 R C 1.215 177.417 176.300 -0.163 0.000 1.168 20 R CA 0.412 56.477 56.100 -0.058 0.000 1.183 20 R CB 0.241 30.476 30.300 -0.108 0.000 1.157 20 R HN 0.084 nan 8.270 nan 0.000 0.577 21 T N -1.965 112.338 114.554 -0.417 0.000 3.254 21 T HA 0.127 4.477 4.350 0.000 0.000 0.267 21 T C -0.249 174.058 174.700 -0.655 0.000 0.946 21 T CA 0.018 61.897 62.100 -0.368 0.000 0.991 21 T CB 0.416 69.184 68.868 -0.166 0.000 1.205 21 T HN 0.369 nan 8.240 nan 0.000 0.494 22 S N 1.216 116.517 115.700 -0.664 0.000 2.449 22 S HA 0.693 5.163 4.470 0.000 0.000 0.310 22 S C -1.597 172.620 174.600 -0.638 0.000 1.096 22 S CA -0.597 57.291 58.200 -0.521 0.000 1.095 22 S CB 0.056 63.119 63.200 -0.229 0.000 1.007 22 S HN 0.232 nan 8.310 nan 0.000 0.474 23 F N 5.785 125.775 119.950 0.068 0.000 2.403 23 F HA 0.429 4.956 4.527 0.000 0.000 0.355 23 F C -1.980 173.791 175.800 -0.048 0.000 1.119 23 F CA -2.442 55.599 58.000 0.069 0.000 1.007 23 F CB 1.159 40.316 39.000 0.261 0.000 1.194 23 F HN 0.337 nan 8.300 nan 0.000 0.443 24 P HA -0.047 nan 4.420 nan 0.000 0.268 24 P C 0.053 177.345 177.300 -0.013 0.000 1.208 24 P CA -0.144 62.966 63.100 0.016 0.000 0.777 24 P CB 0.825 32.538 31.700 0.022 0.000 0.875 25 E N 1.529 121.694 120.200 -0.058 0.000 2.508 25 E HA -0.175 4.175 4.350 0.000 0.000 0.266 25 E C 0.181 176.758 176.600 -0.038 0.000 1.010 25 E CA 0.835 57.185 56.400 -0.083 0.000 0.955 25 E CB -0.104 29.555 29.700 -0.068 0.000 0.946 25 E HN 0.477 nan 8.360 nan 0.000 0.454 26 D N 1.154 121.530 120.400 -0.040 0.000 2.911 26 D HA -0.146 4.495 4.640 0.000 0.000 0.199 26 D C -0.476 175.850 176.300 0.043 0.000 1.041 26 D CA 0.956 54.958 54.000 0.003 0.000 1.013 26 D CB -1.396 39.407 40.800 0.004 0.000 1.093 26 D HN 0.385 nan 8.370 nan 0.000 0.431 27 T N 1.540 116.133 114.554 0.065 0.000 2.769 27 T HA 0.317 4.668 4.350 0.000 0.000 0.293 27 T C 0.475 175.304 174.700 0.216 0.000 0.931 27 T CA -0.110 62.081 62.100 0.150 0.000 1.139 27 T CB 1.616 70.633 68.868 0.249 0.000 0.881 27 T HN -0.098 nan 8.240 nan 0.000 0.532 28 V N 6.721 126.707 119.914 0.121 0.000 2.348 28 V HA 0.371 4.491 4.120 0.000 0.000 0.270 28 V C 0.272 176.343 176.094 -0.037 0.000 1.037 28 V CA -0.579 61.763 62.300 0.071 0.000 0.872 28 V CB 0.717 32.556 31.823 0.026 0.000 1.002 28 V HN 0.765 nan 8.190 nan 0.000 0.464 29 I N 4.268 124.741 120.570 -0.162 0.000 2.336 29 I HA 0.328 4.499 4.170 0.000 0.000 0.292 29 I C 0.470 176.360 176.117 -0.377 0.000 0.991 29 I CA 0.051 61.120 61.300 -0.385 0.000 1.227 29 I CB 1.824 39.355 38.000 -0.782 0.000 1.366 29 I HN 0.483 nan 8.210 nan 0.000 0.466 30 T N 5.567 119.933 114.554 -0.313 0.000 2.799 30 T HA 0.404 4.754 4.350 0.000 0.000 0.286 30 T C -0.647 173.877 174.700 -0.294 0.000 0.973 30 T CA -0.194 61.767 62.100 -0.231 0.000 1.035 30 T CB 0.398 69.192 68.868 -0.124 0.000 0.932 30 T HN 0.143 nan 8.240 nan 0.000 0.469 31 Y N 2.035 122.259 120.300 -0.127 0.000 2.310 31 Y HA 0.492 5.042 4.550 0.000 0.000 0.326 31 Y C 0.568 176.561 175.900 0.155 0.000 1.151 31 Y CA -0.649 57.462 58.100 0.019 0.000 1.195 31 Y CB 1.030 39.573 38.460 0.138 0.000 1.210 31 Y HN 0.336 nan 8.280 nan 0.000 0.483 32 K N 1.896 122.454 120.400 0.263 0.000 2.244 32 K HA 0.442 4.762 4.320 0.000 0.000 0.260 32 K C -1.099 175.599 176.600 0.164 0.000 0.951 32 K CA -0.413 55.997 56.287 0.205 0.000 0.826 32 K CB 1.057 33.618 32.500 0.101 0.000 1.108 32 K HN 0.619 nan 8.250 nan 0.000 0.433 33 c N 2.444 121.116 118.600 0.119 0.000 2.676 33 c HA 0.088 4.658 4.570 0.000 0.000 0.416 33 c C 0.621 174.733 174.090 0.036 0.000 1.299 33 c CA -0.523 55.791 56.329 -0.025 0.000 2.048 33 c CB -0.491 42.016 42.510 -0.006 0.000 2.713 33 c HN 0.712 nan 8.230 nan 0.000 0.624 34 E N 0.617 120.805 120.200 -0.019 0.000 2.371 34 E HA 0.136 4.487 4.350 0.000 0.000 0.257 34 E C 0.061 176.795 176.600 0.224 0.000 1.134 34 E CA -0.345 56.093 56.400 0.064 0.000 0.919 34 E CB 0.479 30.170 29.700 -0.015 0.000 1.025 34 E HN 0.633 nan 8.360 nan 0.000 0.438 35 E N 0.419 120.721 120.200 0.169 0.000 2.653 35 E HA -0.166 4.184 4.350 0.000 0.000 0.264 35 E C -0.383 176.326 176.600 0.182 0.000 0.949 35 E CA 0.802 57.291 56.400 0.149 0.000 0.953 35 E CB 0.196 29.953 29.700 0.096 0.000 0.925 35 E HN 0.549 nan 8.360 nan 0.000 0.475 36 S N 0.687 116.423 115.700 0.060 0.000 3.171 36 S HA -0.215 4.256 4.470 0.000 0.000 0.279 36 S C -0.755 173.625 174.600 -0.367 0.000 1.294 36 S CA 0.910 59.031 58.200 -0.131 0.000 1.077 36 S CB -1.223 61.864 63.200 -0.189 0.000 1.298 36 S HN 0.504 nan 8.310 nan 0.000 0.666 37 F N -0.053 119.898 119.950 0.000 0.000 2.578 37 F HA 0.691 5.218 4.527 0.000 0.000 0.311 37 F C -0.011 175.804 175.800 0.025 0.000 1.094 37 F CA -0.782 57.212 58.000 -0.009 0.000 0.923 37 F CB 1.949 40.913 39.000 -0.060 0.000 1.230 37 F HN -0.076 nan 8.300 nan 0.000 0.450 38 V N 2.707 122.767 119.914 0.243 0.000 2.789 38 V HA 0.349 4.469 4.120 0.000 0.000 0.311 38 V C -0.605 175.612 176.094 0.204 0.000 1.073 38 V CA -1.407 61.028 62.300 0.224 0.000 0.921 38 V CB 2.127 34.102 31.823 0.254 0.000 1.009 38 V HN 0.676 nan 8.190 nan 0.000 0.426 39 K N 4.770 125.256 120.400 0.143 0.000 2.451 39 K HA 0.243 4.563 4.320 0.000 0.000 0.280 39 K C -0.450 176.096 176.600 -0.090 0.000 1.020 39 K CA 0.030 56.398 56.287 0.136 0.000 1.008 39 K CB 0.557 33.221 32.500 0.273 0.000 0.917 39 K HN 0.632 nan 8.250 nan 0.000 0.478 40 I N 5.516 125.999 120.570 -0.145 0.000 2.505 40 I HA 0.047 4.217 4.170 0.000 0.000 0.287 40 I C -1.884 174.037 176.117 -0.327 0.000 1.104 40 I CA -2.176 58.835 61.300 -0.481 0.000 1.387 40 I CB 0.391 38.257 38.000 -0.222 0.000 1.404 40 I HN 0.438 nan 8.210 nan 0.000 0.528 41 P HA -0.033 nan 4.420 nan 0.000 0.263 41 P C 0.894 178.112 177.300 -0.135 0.000 1.175 41 P CA 0.754 63.718 63.100 -0.226 0.000 0.761 41 P CB 0.509 32.082 31.700 -0.211 0.000 0.794 42 G N 1.327 110.075 108.800 -0.088 0.000 2.179 42 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 42 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 42 G C 0.058 174.924 174.900 -0.056 0.000 0.977 42 G CA -0.224 44.838 45.100 -0.063 0.000 0.641 42 G HN 0.565 nan 8.290 nan 0.000 0.533 43 E N 0.192 120.360 120.200 -0.053 0.000 2.248 43 E HA 0.409 4.759 4.350 0.000 0.000 0.272 43 E C 0.110 176.652 176.600 -0.096 0.000 1.008 43 E CA -0.821 55.558 56.400 -0.036 0.000 0.856 43 E CB 1.109 30.827 29.700 0.030 0.000 1.120 43 E HN 0.188 nan 8.360 nan 0.000 0.397 44 K N 2.080 122.410 120.400 -0.118 0.000 2.436 44 K HA -0.058 4.262 4.320 0.000 0.000 0.282 44 K C 0.095 176.412 176.600 -0.473 0.000 1.044 44 K CA 0.307 56.471 56.287 -0.204 0.000 1.028 44 K CB 0.270 32.687 32.500 -0.137 0.000 0.919 44 K HN 0.418 nan 8.250 nan 0.000 0.474 45 D N 0.822 120.867 120.400 -0.592 0.000 2.479 45 D HA 0.021 4.661 4.640 0.000 0.000 0.218 45 D C -0.611 175.379 176.300 -0.517 0.000 1.177 45 D CA -0.340 52.973 54.000 -1.146 0.000 0.830 45 D CB 0.312 40.577 40.800 -0.891 0.000 1.014 45 D HN 0.251 nan 8.370 nan 0.000 0.503 46 S N -0.865 114.674 115.700 -0.267 0.000 2.607 46 S HA 0.759 5.230 4.470 0.000 0.000 0.273 46 S C -0.359 174.220 174.600 -0.034 0.000 1.148 46 S CA -0.572 57.572 58.200 -0.093 0.000 0.833 46 S CB 2.021 65.153 63.200 -0.112 0.000 1.130 46 S HN 0.324 nan 8.310 nan 0.000 0.470 47 V N -1.433 118.473 119.914 -0.014 0.000 3.164 47 V HA 0.922 5.042 4.120 0.000 0.000 0.313 47 V C -0.753 175.434 176.094 0.155 0.000 1.188 47 V CA -1.013 61.323 62.300 0.060 0.000 1.058 47 V CB 1.502 33.350 31.823 0.041 0.000 1.110 47 V HN 1.196 nan 8.190 nan 0.000 0.453 48 I N 0.416 121.200 120.570 0.356 0.000 2.752 48 I HA 0.552 4.722 4.170 0.000 0.000 0.295 48 I C -0.669 175.641 176.117 0.322 0.000 1.219 48 I CA -0.476 61.044 61.300 0.367 0.000 1.030 48 I CB 1.724 39.812 38.000 0.146 0.000 1.259 48 I HN 1.121 nan 8.210 nan 0.000 0.423 49 c N 8.489 127.068 118.600 -0.035 0.000 2.619 49 c HA 0.407 4.977 4.570 0.000 0.000 0.389 49 c C 0.130 174.076 174.090 -0.241 0.000 1.314 49 c CA -0.399 55.581 56.329 -0.581 0.000 1.678 49 c CB -1.394 40.666 42.510 -0.749 0.000 2.398 49 c HN 0.585 nan 8.230 nan 0.000 0.582 50 L N 4.683 125.789 121.223 -0.195 0.000 2.440 50 L HA 0.482 4.822 4.340 0.000 0.000 0.262 50 L C 0.580 177.381 176.870 -0.116 0.000 1.072 50 L CA -0.304 54.475 54.840 -0.101 0.000 0.798 50 L CB 0.258 42.289 42.059 -0.047 0.000 1.307 50 L HN 0.605 nan 8.230 nan 0.000 0.475 51 K N -0.111 120.246 120.400 -0.072 0.000 2.401 51 K HA 0.351 4.671 4.320 0.000 0.000 0.278 51 K C 0.502 177.063 176.600 -0.065 0.000 1.018 51 K CA 0.940 57.188 56.287 -0.065 0.000 0.981 51 K CB 0.136 32.611 32.500 -0.042 0.000 0.933 51 K HN 0.792 nan 8.250 nan 0.000 0.477 52 G N 2.154 110.913 108.800 -0.068 0.000 2.131 52 G HA2 -0.275 3.685 3.960 0.000 0.000 0.201 52 G HA3 -0.275 3.685 3.960 0.000 0.000 0.201 52 G C 0.099 174.951 174.900 -0.079 0.000 1.000 52 G CA 0.207 45.272 45.100 -0.058 0.000 0.680 52 G HN 0.838 nan 8.290 nan 0.000 0.514 53 S N -1.841 113.785 115.700 -0.122 0.000 3.559 53 S HA -0.266 4.204 4.470 0.000 0.000 0.369 53 S C 0.293 174.777 174.600 -0.194 0.000 0.987 53 S CA 2.200 60.294 58.200 -0.177 0.000 1.187 53 S CB -0.892 62.242 63.200 -0.110 0.000 0.914 53 S HN 1.576 nan 8.310 nan 0.000 0.480 54 Q N 0.239 119.919 119.800 -0.200 0.000 2.330 54 Q HA 0.580 4.920 4.340 0.000 0.000 0.269 54 Q C -0.752 175.168 176.000 -0.133 0.000 1.022 54 Q CA -0.717 55.018 55.803 -0.113 0.000 0.796 54 Q CB 0.891 29.607 28.738 -0.037 0.000 1.271 54 Q HN 0.586 nan 8.270 nan 0.000 0.450 55 W N 2.578 123.890 121.300 0.020 0.000 2.218 55 W HA 0.230 4.890 4.660 0.000 0.000 0.326 55 W C 0.879 177.401 176.519 0.006 0.000 1.276 55 W CA -0.492 56.860 57.345 0.011 0.000 1.210 55 W CB 0.987 30.457 29.460 0.017 0.000 1.143 55 W HN 0.665 nan 8.180 nan 0.000 0.563 56 S N 0.909 116.790 115.700 0.301 0.000 2.589 56 S HA -0.073 4.397 4.470 0.000 0.000 0.256 56 S C -0.291 174.389 174.600 0.132 0.000 1.383 56 S CA -0.525 57.771 58.200 0.159 0.000 0.983 56 S CB 0.538 63.813 63.200 0.124 0.000 0.908 56 S HN 0.502 nan 8.310 nan 0.000 0.572 57 D N -0.505 119.936 120.400 0.068 0.000 2.264 57 D HA 0.633 5.273 4.640 0.000 0.000 0.249 57 D C -0.504 175.797 176.300 0.001 0.000 1.070 57 D CA -0.319 53.703 54.000 0.036 0.000 0.912 57 D CB 0.609 41.421 40.800 0.020 0.000 1.193 57 D HN 0.564 nan 8.370 nan 0.000 0.427 58 I N 1.311 121.862 120.570 -0.031 0.000 2.842 58 I HA 0.330 4.500 4.170 0.000 0.000 0.297 58 I C -1.407 174.663 176.117 -0.079 0.000 1.380 58 I CA -0.440 60.813 61.300 -0.079 0.000 1.018 58 I CB 1.855 39.765 38.000 -0.151 0.000 1.311 58 I HN 0.434 nan 8.210 nan 0.000 0.439 59 E N 2.996 123.169 120.200 -0.046 0.000 2.445 59 E HA 0.355 4.706 4.350 0.000 0.000 0.273 59 E C -1.352 175.280 176.600 0.053 0.000 0.961 59 E CA -0.758 55.630 56.400 -0.021 0.000 0.807 59 E CB 1.791 31.483 29.700 -0.012 0.000 1.362 59 E HN 0.489 nan 8.360 nan 0.000 0.453 60 E N 0.828 121.030 120.200 0.003 0.000 2.694 60 E HA -0.065 4.285 4.350 0.000 0.000 0.250 60 E C -0.240 176.397 176.600 0.062 0.000 0.963 60 E CA 0.695 57.075 56.400 -0.033 0.000 0.949 60 E CB 0.116 29.765 29.700 -0.085 0.000 0.911 60 E HN 0.327 nan 8.360 nan 0.000 0.500 61 F N 0.215 120.109 119.950 -0.094 0.000 2.798 61 F HA 0.360 4.887 4.527 0.000 0.000 0.328 61 F C -0.252 175.530 175.800 -0.030 0.000 1.098 61 F CA -0.928 57.031 58.000 -0.068 0.000 1.172 61 F CB -0.091 38.860 39.000 -0.081 0.000 1.072 61 F HN 0.127 nan 8.300 nan 0.000 0.555 62 c N 2.387 120.681 118.600 -0.510 0.000 2.281 62 c HA 0.552 5.122 4.570 0.000 0.000 0.325 62 c C 0.087 174.237 174.090 0.099 0.000 1.282 62 c CA -0.645 55.519 56.329 -0.276 0.000 1.640 62 c CB -0.161 42.059 42.510 -0.483 0.000 2.288 62 c HN 0.418 nan 8.230 nan 0.000 0.507 63 N N 1.537 120.387 118.700 0.252 0.000 2.430 63 N HA 0.399 5.139 4.740 0.000 0.000 0.298 63 N C -0.244 175.359 175.510 0.155 0.000 1.130 63 N CA -0.576 52.637 53.050 0.271 0.000 0.894 63 N CB 0.957 39.623 38.487 0.298 0.000 1.209 63 N HN 0.546 nan 8.380 nan 0.000 0.503 64 R N 0.516 120.957 120.500 -0.099 0.000 2.570 64 R HA 0.264 4.604 4.340 0.000 0.000 0.277 64 R C -0.063 176.076 176.300 -0.268 0.000 1.039 64 R CA 0.053 55.889 56.100 -0.440 0.000 1.065 64 R CB 0.322 30.374 30.300 -0.414 0.000 0.964 64 R HN 0.554 nan 8.270 nan 0.000 0.428 65 S N 1.742 117.276 115.700 -0.277 0.000 2.570 65 S HA 0.289 4.759 4.470 0.000 0.000 0.270 65 S C -0.378 174.117 174.600 -0.176 0.000 1.149 65 S CA -1.001 57.076 58.200 -0.205 0.000 0.837 65 S CB 1.136 64.261 63.200 -0.125 0.000 1.124 65 S HN 0.634 nan 8.310 nan 0.000 0.465 66 c N 2.774 121.247 118.600 -0.212 0.000 2.656 66 c HA 0.513 5.083 4.570 0.000 0.000 0.391 66 c C 0.935 175.064 174.090 0.065 0.000 1.300 66 c CA -0.299 55.841 56.329 -0.314 0.000 2.302 66 c CB -0.055 41.810 42.510 -1.074 0.000 2.655 66 c HN 0.891 nan 8.230 nan 0.000 0.656 67 E N 0.738 121.000 120.200 0.103 0.000 2.410 67 E HA 0.130 4.480 4.350 0.000 0.000 0.255 67 E C -0.081 176.786 176.600 0.446 0.000 1.194 67 E CA -0.184 56.366 56.400 0.250 0.000 0.955 67 E CB 0.400 30.208 29.700 0.179 0.000 0.988 67 E HN 0.427 nan 8.360 nan 0.000 0.461 68 V N 3.793 123.917 119.914 0.351 0.000 2.694 68 V HA -0.037 4.083 4.120 0.000 0.000 0.306 68 V C -1.851 174.270 176.094 0.044 0.000 1.054 68 V CA -0.766 61.699 62.300 0.275 0.000 1.161 68 V CB 0.202 32.161 31.823 0.227 0.000 0.916 68 V HN 0.592 nan 8.190 nan 0.000 0.490 69 P HA -0.017 nan 4.420 nan 0.000 0.269 69 P C -0.087 177.010 177.300 -0.339 0.000 1.200 69 P CA 0.244 62.817 63.100 -0.877 0.000 0.779 69 P CB 0.085 31.192 31.700 -0.989 0.000 0.841 70 T N 0.921 115.288 114.554 -0.312 0.000 2.834 70 T HA 0.120 4.470 4.350 0.000 0.000 0.298 70 T C 0.373 175.033 174.700 -0.067 0.000 0.966 70 T CA -0.728 61.306 62.100 -0.110 0.000 1.141 70 T CB 0.185 69.000 68.868 -0.088 0.000 0.905 70 T HN 0.201 nan 8.240 nan 0.000 0.535 71 R N 3.200 123.678 120.500 -0.038 0.000 2.401 71 R HA 0.323 4.663 4.340 0.000 0.000 0.299 71 R C -0.529 175.723 176.300 -0.081 0.000 1.064 71 R CA -0.181 55.904 56.100 -0.026 0.000 1.000 71 R CB -0.014 30.280 30.300 -0.010 0.000 0.973 71 R HN 0.699 nan 8.270 nan 0.000 0.438 72 L N 3.155 124.306 121.223 -0.121 0.000 2.333 72 L HA 0.357 4.697 4.340 0.000 0.000 0.269 72 L C 1.384 178.137 176.870 -0.195 0.000 1.010 72 L CA -0.903 53.814 54.840 -0.205 0.000 0.818 72 L CB 1.572 43.415 42.059 -0.361 0.000 1.306 72 L HN 0.519 nan 8.230 nan 0.000 0.430 73 N N 0.277 118.847 118.700 -0.217 0.000 2.250 73 N HA -0.107 4.633 4.740 0.000 0.000 0.181 73 N C 1.626 176.807 175.510 -0.549 0.000 1.017 73 N CA 1.467 54.387 53.050 -0.217 0.000 0.866 73 N CB 0.163 38.599 38.487 -0.086 0.000 0.985 73 N HN 0.759 nan 8.380 nan 0.000 0.429 74 S N -0.182 115.065 115.700 -0.755 0.000 2.414 74 S HA 0.272 4.742 4.470 0.000 0.000 0.227 74 S C 0.898 175.044 174.600 -0.757 0.000 1.022 74 S CA 0.100 57.497 58.200 -1.339 0.000 0.958 74 S CB 0.270 63.011 63.200 -0.765 0.000 0.797 74 S HN 0.290 nan 8.310 nan 0.000 0.493 75 A N 1.338 123.914 122.820 -0.407 0.000 2.498 75 A HA 0.758 5.078 4.320 0.000 0.000 0.298 75 A C -0.313 177.319 177.584 0.080 0.000 1.075 75 A CA -0.578 51.415 52.037 -0.074 0.000 0.714 75 A CB 1.619 20.728 19.000 0.181 0.000 1.299 75 A HN 0.519 nan 8.150 nan 0.000 0.407 76 S N 0.930 116.749 115.700 0.198 0.000 2.568 76 S HA 0.730 5.200 4.470 0.000 0.000 0.302 76 S C -0.490 174.235 174.600 0.208 0.000 1.082 76 S CA -0.703 57.617 58.200 0.201 0.000 1.009 76 S CB 1.085 64.331 63.200 0.077 0.000 1.069 76 S HN 0.746 nan 8.310 nan 0.000 0.500 77 L N 1.777 123.005 121.223 0.009 0.000 2.461 77 L HA 0.411 4.751 4.340 0.000 0.000 0.272 77 L C 0.370 177.188 176.870 -0.087 0.000 1.197 77 L CA 0.683 55.352 54.840 -0.285 0.000 0.836 77 L CB 0.106 41.992 42.059 -0.289 0.000 1.105 77 L HN 0.804 nan 8.230 nan 0.000 0.477 78 K N 1.934 122.308 120.400 -0.044 0.000 2.123 78 K HA 0.374 4.694 4.320 0.000 0.000 0.248 78 K C -0.576 176.026 176.600 0.004 0.000 0.969 78 K CA -0.701 55.600 56.287 0.023 0.000 0.882 78 K CB 1.031 33.565 32.500 0.056 0.000 1.080 78 K HN 0.545 nan 8.250 nan 0.000 0.441 79 Q N 2.053 121.804 119.800 -0.082 0.000 2.392 79 Q HA 0.067 4.407 4.340 0.000 0.000 0.262 79 Q C -1.782 173.963 176.000 -0.424 0.000 1.003 79 Q CA -1.434 54.262 55.803 -0.178 0.000 0.888 79 Q CB 0.304 28.973 28.738 -0.116 0.000 1.260 79 Q HN 0.380 nan 8.270 nan 0.000 0.435 80 P HA -0.047 nan 4.420 nan 0.000 0.257 80 P C 0.285 177.471 177.300 -0.190 0.000 1.241 80 P CA 0.539 63.458 63.100 -0.301 0.000 0.816 80 P CB 0.123 31.680 31.700 -0.240 0.000 1.150 81 Y N 0.193 120.506 120.300 0.021 0.000 2.219 81 Y HA -0.218 4.332 4.550 0.000 0.000 0.283 81 Y C 2.310 178.243 175.900 0.055 0.000 1.191 81 Y CA 0.304 58.449 58.100 0.074 0.000 1.199 81 Y CB -1.487 36.938 38.460 -0.058 0.000 0.972 81 Y HN -0.081 nan 8.280 nan 0.000 0.527 82 I N 0.324 120.953 120.570 0.099 0.000 2.657 82 I HA -0.251 3.919 4.170 0.000 0.000 0.261 82 I C 1.716 177.876 176.117 0.071 0.000 1.212 82 I CA 2.056 63.389 61.300 0.054 0.000 1.453 82 I CB -0.138 37.869 38.000 0.011 0.000 1.092 82 I HN 0.384 nan 8.210 nan 0.000 0.452 83 T N -3.998 110.601 114.554 0.075 0.000 3.111 83 T HA 0.268 4.618 4.350 0.000 0.000 0.284 83 T C 0.579 175.322 174.700 0.072 0.000 0.983 83 T CA -0.430 61.709 62.100 0.064 0.000 0.900 83 T CB -0.092 68.791 68.868 0.025 0.000 1.132 83 T HN 0.165 nan 8.240 nan 0.000 0.531 84 Q N 1.899 121.770 119.800 0.118 0.000 2.312 84 Q HA 0.466 4.806 4.340 0.000 0.000 0.236 84 Q C 0.706 176.668 176.000 -0.063 0.000 0.965 84 Q CA 0.036 55.839 55.803 -0.001 0.000 0.894 84 Q CB 0.788 29.516 28.738 -0.016 0.000 1.225 84 Q HN 0.705 nan 8.270 nan 0.000 0.478 85 N N -0.989 117.531 118.700 -0.299 0.000 2.075 85 N HA -0.013 4.727 4.740 0.000 0.000 0.226 85 N C -0.837 174.449 175.510 -0.375 0.000 1.343 85 N CA -0.329 52.614 53.050 -0.178 0.000 0.881 85 N CB 0.320 38.830 38.487 0.037 0.000 1.100 85 N HN 0.451 nan 8.380 nan 0.000 0.495 86 Y N 1.382 121.287 120.300 -0.658 0.000 2.594 86 Y HA 0.417 4.967 4.550 0.000 0.000 0.342 86 Y C -1.217 174.358 175.900 -0.542 0.000 1.010 86 Y CA -1.036 56.812 58.100 -0.420 0.000 1.270 86 Y CB 0.071 38.408 38.460 -0.205 0.000 1.125 86 Y HN -0.051 nan 8.280 nan 0.000 0.513 87 F N 8.127 127.920 119.950 -0.262 0.000 2.449 87 F HA 0.351 4.878 4.527 0.000 0.000 0.329 87 F C -2.217 173.305 175.800 -0.462 0.000 1.245 87 F CA -2.498 55.350 58.000 -0.253 0.000 1.193 87 F CB 0.361 39.385 39.000 0.040 0.000 1.425 87 F HN 0.397 nan 8.300 nan 0.000 0.544 88 P HA -0.022 nan 4.420 nan 0.000 0.269 88 P C 0.178 177.329 177.300 -0.248 0.000 1.215 88 P CA 0.050 62.894 63.100 -0.426 0.000 0.780 88 P CB 1.369 32.806 31.700 -0.439 0.000 0.898 89 V N 2.155 121.941 119.914 -0.214 0.000 2.584 89 V HA 0.169 4.289 4.120 0.000 0.000 0.303 89 V C 1.836 177.852 176.094 -0.129 0.000 1.035 89 V CA 2.273 64.460 62.300 -0.189 0.000 1.172 89 V CB -0.719 31.011 31.823 -0.154 0.000 0.896 89 V HN 1.110 nan 8.190 nan 0.000 0.486 90 G N 3.664 112.392 108.800 -0.120 0.000 2.231 90 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 90 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 90 G C 0.315 175.204 174.900 -0.019 0.000 0.996 90 G CA -0.055 45.010 45.100 -0.058 0.000 0.645 90 G HN 0.737 nan 8.290 nan 0.000 0.498 91 T N 1.352 115.894 114.554 -0.021 0.000 2.902 91 T HA 0.441 4.791 4.350 0.000 0.000 0.301 91 T C 0.131 174.919 174.700 0.148 0.000 1.012 91 T CA 0.425 62.582 62.100 0.095 0.000 1.151 91 T CB 2.147 71.137 68.868 0.204 0.000 0.946 91 T HN 0.509 nan 8.240 nan 0.000 0.542 92 V N 5.130 125.115 119.914 0.117 0.000 2.444 92 V HA 0.470 4.590 4.120 0.000 0.000 0.294 92 V C 0.144 176.109 176.094 -0.216 0.000 1.022 92 V CA -0.771 61.549 62.300 0.033 0.000 0.850 92 V CB 1.639 33.467 31.823 0.009 0.000 0.992 92 V HN 0.817 nan 8.190 nan 0.000 0.426 93 V N 2.191 121.840 119.914 -0.442 0.000 2.850 93 V HA 0.770 4.890 4.120 0.000 0.000 0.315 93 V C -0.413 175.192 176.094 -0.816 0.000 1.064 93 V CA -0.723 60.868 62.300 -1.182 0.000 0.979 93 V CB 1.942 33.056 31.823 -1.181 0.000 1.039 93 V HN 0.904 nan 8.190 nan 0.000 0.452 94 E N 0.843 120.528 120.200 -0.858 0.000 2.222 94 E HA 0.555 4.906 4.350 0.000 0.000 0.267 94 E C -1.901 174.489 176.600 -0.349 0.000 0.884 94 E CA -0.698 55.490 56.400 -0.354 0.000 0.764 94 E CB 1.976 31.625 29.700 -0.084 0.000 1.169 94 E HN 0.746 nan 8.360 nan 0.000 0.413 95 Y N 1.124 121.270 120.300 -0.258 0.000 2.534 95 Y HA 0.291 4.841 4.550 0.000 0.000 0.329 95 Y C 0.025 175.882 175.900 -0.071 0.000 1.154 95 Y CA -0.599 57.424 58.100 -0.128 0.000 1.192 95 Y CB 1.584 40.021 38.460 -0.038 0.000 1.275 95 Y HN 0.446 nan 8.280 nan 0.000 0.491 96 E N 0.082 120.396 120.200 0.189 0.000 2.234 96 E HA 0.447 4.798 4.350 0.000 0.000 0.266 96 E C -1.369 175.323 176.600 0.153 0.000 0.877 96 E CA -0.865 55.611 56.400 0.127 0.000 0.758 96 E CB 1.212 30.953 29.700 0.068 0.000 1.170 96 E HN 0.483 nan 8.360 nan 0.000 0.415 97 c N 3.113 121.801 118.600 0.147 0.000 2.502 97 c HA 0.026 4.596 4.570 0.000 0.000 0.404 97 c C 1.252 175.377 174.090 0.059 0.000 1.409 97 c CA 0.074 56.470 56.329 0.112 0.000 1.648 97 c CB -0.901 41.686 42.510 0.128 0.000 2.571 97 c HN 0.735 nan 8.230 nan 0.000 0.601 98 R N 3.392 123.889 120.500 -0.005 0.000 2.745 98 R HA 0.384 4.724 4.340 0.000 0.000 0.251 98 R C -2.308 174.038 176.300 0.077 0.000 1.257 98 R CA -0.586 55.517 56.100 0.004 0.000 1.102 98 R CB 0.089 30.334 30.300 -0.091 0.000 1.151 98 R HN 0.525 nan 8.270 nan 0.000 0.571 99 P HA 0.227 nan 4.420 nan 0.000 0.307 99 P C -1.432 175.731 177.300 -0.229 0.000 1.417 99 P CA -0.537 62.521 63.100 -0.070 0.000 0.973 99 P CB 1.931 33.590 31.700 -0.068 0.000 1.048 100 G N 3.098 111.428 108.800 -0.783 0.000 2.603 100 G HA2 0.552 4.512 3.960 0.000 0.000 0.324 100 G HA3 0.552 4.512 3.960 0.000 0.000 0.324 100 G C -1.349 173.227 174.900 -0.540 0.000 1.178 100 G CA -0.256 44.492 45.100 -0.586 0.000 1.023 100 G HN 0.325 nan 8.290 nan 0.000 0.482 101 Y N 0.716 120.876 120.300 -0.234 0.000 2.602 101 Y HA 0.695 5.245 4.550 0.000 0.000 0.342 101 Y C 0.576 176.430 175.900 -0.077 0.000 1.029 101 Y CA -1.198 56.827 58.100 -0.125 0.000 1.080 101 Y CB 2.465 40.874 38.460 -0.084 0.000 1.284 101 Y HN 0.589 nan 8.280 nan 0.000 0.485 102 R N 0.963 121.527 120.500 0.106 0.000 2.686 102 R HA 0.601 4.941 4.340 0.000 0.000 0.283 102 R C -1.090 175.266 176.300 0.092 0.000 0.978 102 R CA -1.215 54.924 56.100 0.065 0.000 0.897 102 R CB 1.564 31.872 30.300 0.014 0.000 1.192 102 R HN 0.442 nan 8.270 nan 0.000 0.457 103 R N 1.476 122.032 120.500 0.093 0.000 2.570 103 R HA 0.003 4.343 4.340 0.000 0.000 0.277 103 R C -0.408 175.947 176.300 0.092 0.000 1.039 103 R CA -0.015 56.156 56.100 0.119 0.000 1.065 103 R CB 0.730 31.090 30.300 0.100 0.000 0.964 103 R HN 0.658 nan 8.270 nan 0.000 0.428 104 E N 4.883 125.152 120.200 0.115 0.000 2.014 104 E HA 0.231 4.581 4.350 0.000 0.000 0.275 104 E C -1.788 174.859 176.600 0.078 0.000 0.997 104 E CA -2.285 54.164 56.400 0.082 0.000 0.804 104 E CB 1.093 30.840 29.700 0.078 0.000 1.090 104 E HN 0.200 nan 8.360 nan 0.000 0.401 105 P HA -0.185 nan 4.420 nan 0.000 0.218 105 P C 0.588 177.910 177.300 0.037 0.000 1.146 105 P CA 1.273 64.396 63.100 0.039 0.000 0.820 105 P CB 0.163 31.880 31.700 0.028 0.000 0.778 106 S N -2.280 113.444 115.700 0.040 0.000 2.603 106 S HA 0.107 4.577 4.470 0.000 0.000 0.220 106 S C 0.685 175.311 174.600 0.043 0.000 0.967 106 S CA 0.222 58.443 58.200 0.034 0.000 0.920 106 S CB -0.586 62.632 63.200 0.029 0.000 0.773 106 S HN 0.044 nan 8.310 nan 0.000 0.529 107 L N 0.220 121.481 121.223 0.064 0.000 2.371 107 L HA 0.530 4.870 4.340 0.000 0.000 0.262 107 L C -0.159 176.750 176.870 0.065 0.000 1.006 107 L CA -0.717 54.172 54.840 0.083 0.000 0.818 107 L CB 2.065 44.204 42.059 0.133 0.000 1.354 107 L HN -0.085 nan 8.230 nan 0.000 0.415 108 S N 1.819 117.535 115.700 0.027 0.000 2.523 108 S HA 0.331 4.801 4.470 0.000 0.000 0.275 108 S C -1.900 172.531 174.600 -0.282 0.000 1.281 108 S CA -1.066 57.087 58.200 -0.077 0.000 1.050 108 S CB 0.817 63.982 63.200 -0.058 0.000 0.937 108 S HN 0.397 nan 8.310 nan 0.000 0.492 109 P HA 0.222 nan 4.420 nan 0.000 0.249 109 P C -0.740 176.101 177.300 -0.764 0.000 1.544 109 P CA -0.033 62.252 63.100 -1.360 0.000 0.932 109 P CB -0.055 31.186 31.700 -0.765 0.000 1.524 110 K N 0.102 120.259 120.400 -0.404 0.000 2.267 110 K HA 0.661 4.981 4.320 0.000 0.000 0.246 110 K C -0.456 176.091 176.600 -0.088 0.000 0.954 110 K CA -0.810 55.354 56.287 -0.206 0.000 0.824 110 K CB 2.190 34.600 32.500 -0.149 0.000 1.167 110 K HN -0.030 nan 8.250 nan 0.000 0.431 111 L N 0.957 122.149 121.223 -0.051 0.000 2.370 111 L HA 0.526 4.866 4.340 0.000 0.000 0.266 111 L C -0.749 176.235 176.870 0.190 0.000 1.002 111 L CA -0.758 54.127 54.840 0.075 0.000 0.818 111 L CB 2.593 44.689 42.059 0.062 0.000 1.325 111 L HN 0.640 nan 8.230 nan 0.000 0.418 112 T N -0.149 114.554 114.554 0.248 0.000 2.856 112 T HA 0.175 4.525 4.350 0.000 0.000 0.283 112 T C -0.718 174.033 174.700 0.086 0.000 1.008 112 T CA -0.387 61.819 62.100 0.176 0.000 0.997 112 T CB 1.722 70.623 68.868 0.055 0.000 0.992 112 T HN 0.590 nan 8.240 nan 0.000 0.454 113 c N 5.784 124.268 118.600 -0.193 0.000 2.289 113 c HA 0.504 5.075 4.570 0.000 0.000 0.340 113 c C 0.343 174.230 174.090 -0.340 0.000 1.152 113 c CA -0.756 55.197 56.329 -0.626 0.000 1.650 113 c CB -2.487 39.513 42.510 -0.849 0.000 2.203 113 c HN 0.635 nan 8.230 nan 0.000 0.511 114 L N 5.176 126.232 121.223 -0.278 0.000 2.468 114 L HA 0.202 4.542 4.340 0.000 0.000 0.253 114 L C 1.669 178.427 176.870 -0.187 0.000 1.237 114 L CA 0.677 55.412 54.840 -0.175 0.000 0.823 114 L CB 0.201 42.187 42.059 -0.121 0.000 1.124 114 L HN 0.614 nan 8.230 nan 0.000 0.504 115 Q N 0.612 120.332 119.800 -0.133 0.000 2.226 115 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 115 Q C 1.149 177.068 176.000 -0.135 0.000 0.975 115 Q CA 1.240 56.969 55.803 -0.124 0.000 0.866 115 Q CB -0.407 28.279 28.738 -0.086 0.000 0.915 115 Q HN 0.690 nan 8.270 nan 0.000 0.440 116 N N 0.671 119.293 118.700 -0.129 0.000 2.421 116 N HA -0.058 4.683 4.740 0.000 0.000 0.201 116 N C -0.104 175.310 175.510 -0.159 0.000 1.198 116 N CA 0.164 53.141 53.050 -0.122 0.000 0.838 116 N CB -0.157 38.276 38.487 -0.090 0.000 1.011 116 N HN 0.277 nan 8.380 nan 0.000 0.463 117 L N -2.290 118.801 121.223 -0.220 0.000 4.040 117 L HA -0.282 4.058 4.340 0.000 0.000 0.410 117 L C -0.320 176.366 176.870 -0.307 0.000 1.187 117 L CA 0.735 55.404 54.840 -0.286 0.000 0.956 117 L CB -1.758 40.160 42.059 -0.237 0.000 2.022 117 L HN 0.251 nan 8.230 nan 0.000 0.897 118 K N -0.627 119.609 120.400 -0.275 0.000 2.221 118 K HA 0.449 4.770 4.320 0.000 0.000 0.258 118 K C -0.513 175.933 176.600 -0.256 0.000 0.944 118 K CA -0.446 55.718 56.287 -0.205 0.000 0.823 118 K CB 1.012 33.459 32.500 -0.088 0.000 1.113 118 K HN 0.063 nan 8.250 nan 0.000 0.431 119 W N 2.417 123.676 121.300 -0.067 0.000 2.218 119 W HA 0.097 4.758 4.660 0.000 0.000 0.326 119 W C 0.549 177.037 176.519 -0.052 0.000 1.276 119 W CA -0.346 56.955 57.345 -0.074 0.000 1.210 119 W CB 0.727 30.137 29.460 -0.083 0.000 1.143 119 W HN 0.531 nan 8.180 nan 0.000 0.563 120 S N 1.271 117.099 115.700 0.214 0.000 2.563 120 S HA 0.028 4.498 4.470 0.000 0.000 0.284 120 S C 0.249 174.913 174.600 0.107 0.000 1.331 120 S CA -0.778 57.490 58.200 0.113 0.000 1.047 120 S CB 0.602 63.856 63.200 0.089 0.000 0.859 120 S HN 0.444 nan 8.310 nan 0.000 0.514 121 T N 2.548 117.138 114.554 0.061 0.000 2.866 121 T HA 0.349 4.699 4.350 0.000 0.000 0.293 121 T C 0.536 175.261 174.700 0.042 0.000 1.005 121 T CA 0.452 62.577 62.100 0.040 0.000 1.162 121 T CB -0.330 68.551 68.868 0.021 0.000 0.968 121 T HN 0.938 nan 8.240 nan 0.000 0.530 122 A N 4.369 127.201 122.820 0.020 0.000 2.327 122 A HA 0.623 4.944 4.320 0.000 0.000 0.283 122 A C 0.604 178.183 177.584 -0.010 0.000 1.127 122 A CA -0.753 51.298 52.037 0.022 0.000 0.810 122 A CB 0.344 19.312 19.000 -0.054 0.000 1.066 122 A HN 0.818 nan 8.150 nan 0.000 0.492 123 V N -0.088 119.851 119.914 0.043 0.000 3.488 123 V HA 0.598 4.718 4.120 0.000 0.000 0.291 123 V C 0.112 176.116 176.094 -0.149 0.000 1.163 123 V CA -0.577 61.720 62.300 -0.005 0.000 0.971 123 V CB 0.482 32.345 31.823 0.067 0.000 1.245 123 V HN 0.687 nan 8.190 nan 0.000 0.456 124 E N 0.645 120.775 120.200 -0.117 0.000 2.364 124 E HA 0.274 4.625 4.350 0.000 0.000 0.270 124 E C 0.531 177.042 176.600 -0.149 0.000 1.398 124 E CA -0.182 56.100 56.400 -0.196 0.000 1.721 124 E CB -0.693 28.952 29.700 -0.092 0.000 1.525 124 E HN 0.703 nan 8.360 nan 0.000 0.446 125 F N -2.177 117.748 119.950 -0.041 0.000 2.333 125 F HA -0.001 4.527 4.527 0.000 0.000 0.300 125 F C 0.516 176.310 175.800 -0.010 0.000 1.083 125 F CA -0.590 57.394 58.000 -0.026 0.000 1.395 125 F CB -0.296 38.683 39.000 -0.035 0.000 1.056 125 F HN -0.026 nan 8.300 nan 0.000 0.529 126 c N 3.133 121.588 118.600 -0.241 0.000 2.344 126 c HA 0.539 5.109 4.570 0.000 0.000 0.326 126 c C -0.006 174.095 174.090 0.018 0.000 1.201 126 c CA -1.310 54.995 56.329 -0.040 0.000 1.410 126 c CB 0.157 42.617 42.510 -0.083 0.000 2.070 126 c HN 0.485 nan 8.230 nan 0.000 0.445 127 K N 2.073 122.538 120.400 0.109 0.000 2.211 127 K HA 0.630 4.950 4.320 0.000 0.000 0.237 127 K C -0.623 176.032 176.600 0.093 0.000 1.002 127 K CA -0.668 55.691 56.287 0.119 0.000 0.885 127 K CB 1.131 33.652 32.500 0.034 0.000 1.136 127 K HN 0.378 nan 8.250 nan 0.000 0.448 128 K N 1.411 121.773 120.400 -0.063 0.000 2.412 128 K HA 0.052 4.372 4.320 0.000 0.000 0.281 128 K C -0.601 175.883 176.600 -0.193 0.000 1.027 128 K CA -0.000 56.090 56.287 -0.329 0.000 0.989 128 K CB 0.534 32.913 32.500 -0.202 0.000 0.935 128 K HN 0.356 nan 8.250 nan 0.000 0.475 129 K N 1.430 121.679 120.400 -0.251 0.000 2.412 129 K HA 0.012 4.332 4.320 0.000 0.000 0.281 129 K C 0.131 176.657 176.600 -0.124 0.000 1.027 129 K CA 0.048 56.238 56.287 -0.162 0.000 0.989 129 K CB 0.991 33.371 32.500 -0.200 0.000 0.935 129 K HN 0.370 nan 8.250 nan 0.000 0.475 130 S N 2.275 117.917 115.700 -0.096 0.000 2.545 130 S HA 0.133 4.604 4.470 0.000 0.000 0.275 130 S C 0.048 174.565 174.600 -0.138 0.000 1.299 130 S CA -0.925 57.220 58.200 -0.092 0.000 1.048 130 S CB 0.361 63.533 63.200 -0.048 0.000 0.938 130 S HN 0.620 nan 8.310 nan 0.000 0.496 131 c N 5.251 123.716 118.600 -0.225 0.000 2.580 131 c HA 0.517 5.087 4.570 0.000 0.000 0.371 131 c C -2.008 171.993 174.090 -0.149 0.000 1.308 131 c CA -1.372 54.717 56.329 -0.399 0.000 2.428 131 c CB -0.014 41.859 42.510 -1.061 0.000 2.529 131 c HN 0.705 nan 8.230 nan 0.000 0.657 132 P HA 0.069 nan 4.420 nan 0.000 0.269 132 P C -0.791 176.741 177.300 0.386 0.000 1.215 132 P CA 0.028 63.218 63.100 0.150 0.000 0.780 132 P CB 0.284 32.094 31.700 0.185 0.000 0.898 133 N N 3.051 121.900 118.700 0.248 0.000 2.440 133 N HA -0.007 4.733 4.740 0.000 0.000 0.265 133 N C -1.449 174.199 175.510 0.230 0.000 1.239 133 N CA -1.101 52.082 53.050 0.222 0.000 0.909 133 N CB -0.326 38.230 38.487 0.114 0.000 1.066 133 N HN 0.192 nan 8.380 nan 0.000 0.474 134 P HA -0.047 nan 4.420 nan 0.000 0.218 134 P C 0.652 177.912 177.300 -0.067 0.000 1.147 134 P CA 1.742 64.769 63.100 -0.122 0.000 0.827 134 P CB -0.201 31.353 31.700 -0.243 0.000 0.778 135 G N -0.749 108.046 108.800 -0.009 0.000 2.513 135 G HA2 -0.169 3.791 3.960 0.000 0.000 0.227 135 G HA3 -0.169 3.791 3.960 0.000 0.000 0.227 135 G C -0.993 173.885 174.900 -0.037 0.000 1.176 135 G CA 0.004 45.093 45.100 -0.018 0.000 0.967 135 G HN 0.572 nan 8.290 nan 0.000 0.587 136 E N -0.719 119.447 120.200 -0.056 0.000 2.366 136 E HA 0.617 4.967 4.350 0.000 0.000 0.278 136 E C -1.309 175.235 176.600 -0.093 0.000 0.923 136 E CA -0.989 55.374 56.400 -0.063 0.000 0.761 136 E CB 1.699 31.369 29.700 -0.051 0.000 1.231 136 E HN 0.648 nan 8.360 nan 0.000 0.443 137 I N 3.200 123.710 120.570 -0.100 0.000 2.355 137 I HA 0.335 4.505 4.170 0.000 0.000 0.288 137 I C 0.012 176.047 176.117 -0.137 0.000 0.999 137 I CA -1.061 60.160 61.300 -0.132 0.000 1.163 137 I CB 1.290 39.205 38.000 -0.141 0.000 1.316 137 I HN 0.357 nan 8.210 nan 0.000 0.454 138 R N 6.363 126.775 120.500 -0.147 0.000 2.473 138 R HA 0.012 4.352 4.340 0.000 0.000 0.315 138 R C 0.391 176.526 176.300 -0.275 0.000 0.972 138 R CA 0.536 56.531 56.100 -0.175 0.000 1.047 138 R CB -0.657 29.552 30.300 -0.151 0.000 0.932 138 R HN 0.669 nan 8.270 nan 0.000 0.411 139 N N 1.156 119.664 118.700 -0.320 0.000 2.747 139 N HA -0.184 4.556 4.740 0.000 0.000 0.249 139 N C -0.095 175.200 175.510 -0.359 0.000 1.107 139 N CA 1.524 54.265 53.050 -0.515 0.000 0.707 139 N CB -0.885 36.879 38.487 -1.205 0.000 1.054 139 N HN 0.768 nan 8.380 nan 0.000 0.555 140 G N -0.839 107.841 108.800 -0.200 0.000 2.866 140 G HA2 0.712 4.672 3.960 0.000 0.000 0.289 140 G HA3 0.712 4.672 3.960 0.000 0.000 0.289 140 G C -1.301 173.561 174.900 -0.063 0.000 1.396 140 G CA -0.395 44.638 45.100 -0.112 0.000 0.848 140 G HN 0.071 nan 8.290 nan 0.000 0.515 141 Q N -0.867 118.924 119.800 -0.016 0.000 2.345 141 Q HA 0.495 4.835 4.340 0.000 0.000 0.275 141 Q C -1.256 174.772 176.000 0.046 0.000 1.063 141 Q CA -0.594 55.208 55.803 -0.002 0.000 0.819 141 Q CB 3.064 31.793 28.738 -0.014 0.000 1.356 141 Q HN 0.466 nan 8.270 nan 0.000 0.418 142 I N 1.491 122.077 120.570 0.027 0.000 2.339 142 I HA 0.237 4.407 4.170 0.000 0.000 0.290 142 I C -0.654 175.419 176.117 -0.073 0.000 0.994 142 I CA -0.644 60.668 61.300 0.021 0.000 1.191 142 I CB 1.371 39.386 38.000 0.026 0.000 1.343 142 I HN 0.475 nan 8.210 nan 0.000 0.458 143 D N 6.432 126.745 120.400 -0.145 0.000 2.313 143 D HA 0.305 4.945 4.640 0.000 0.000 0.239 143 D C -0.701 175.493 176.300 -0.176 0.000 1.142 143 D CA -0.143 53.770 54.000 -0.144 0.000 0.847 143 D CB 1.355 42.066 40.800 -0.150 0.000 1.082 143 D HN 0.155 nan 8.370 nan 0.000 0.480 144 V N 7.576 127.420 119.914 -0.117 0.000 2.257 144 V HA 0.251 4.371 4.120 0.000 0.000 0.269 144 V C -1.067 174.981 176.094 -0.077 0.000 1.040 144 V CA -0.944 61.298 62.300 -0.097 0.000 0.813 144 V CB 0.831 32.623 31.823 -0.051 0.000 1.065 144 V HN 0.604 nan 8.190 nan 0.000 0.457 145 P HA 0.087 nan 4.420 nan 0.000 0.218 145 P C 0.846 178.111 177.300 -0.059 0.000 1.152 145 P CA 0.936 63.989 63.100 -0.078 0.000 0.826 145 P CB 0.597 32.238 31.700 -0.099 0.000 0.790 146 G N -0.837 107.929 108.800 -0.057 0.000 4.566 146 G HA2 0.501 4.461 3.960 0.000 0.000 0.276 146 G HA3 0.501 4.461 3.960 0.000 0.000 0.276 146 G C 0.354 175.242 174.900 -0.021 0.000 1.248 146 G CA 0.135 45.211 45.100 -0.040 0.000 0.858 146 G HN 0.456 nan 8.290 nan 0.000 0.549 147 G N 0.802 109.599 108.800 -0.005 0.000 2.692 147 G HA2 -0.148 3.813 3.960 0.000 0.000 0.248 147 G HA3 -0.148 3.813 3.960 0.000 0.000 0.248 147 G C 0.782 175.728 174.900 0.077 0.000 1.340 147 G CA 0.404 45.518 45.100 0.023 0.000 0.896 147 G HN 1.537 nan 8.290 nan 0.000 0.570 148 I N -2.498 118.131 120.570 0.098 0.000 4.160 148 I HA 0.478 4.648 4.170 0.000 0.000 0.325 148 I C 0.755 176.849 176.117 -0.038 0.000 1.455 148 I CA -0.660 60.753 61.300 0.189 0.000 1.142 148 I CB -0.193 38.013 38.000 0.344 0.000 1.262 148 I HN 0.356 nan 8.210 nan 0.000 0.483 149 L N 0.878 122.072 121.223 -0.049 0.000 2.476 149 L HA 0.252 4.592 4.340 0.000 0.000 0.255 149 L C 0.334 177.138 176.870 -0.110 0.000 1.218 149 L CA -0.484 54.305 54.840 -0.086 0.000 0.819 149 L CB 0.184 42.208 42.059 -0.059 0.000 1.119 149 L HN 0.175 nan 8.230 nan 0.000 0.485 150 F N 0.990 120.787 119.950 -0.256 0.000 2.604 150 F HA 0.179 4.706 4.527 0.000 0.000 0.393 150 F C 1.175 176.877 175.800 -0.164 0.000 1.043 150 F CA 1.165 59.014 58.000 -0.252 0.000 1.227 150 F CB 0.221 39.027 39.000 -0.324 0.000 1.016 150 F HN 0.661 nan 8.300 nan 0.000 0.556 151 G N 3.383 111.757 108.800 -0.711 0.000 2.195 151 G HA2 -0.175 3.785 3.960 0.000 0.000 0.246 151 G HA3 -0.175 3.785 3.960 0.000 0.000 0.246 151 G C 0.183 174.960 174.900 -0.205 0.000 0.984 151 G CA -0.080 44.673 45.100 -0.578 0.000 0.633 151 G HN 1.356 nan 8.290 nan 0.000 0.525 152 A N -0.170 122.559 122.820 -0.151 0.000 2.332 152 A HA 0.755 5.076 4.320 0.000 0.000 0.258 152 A C 0.526 178.073 177.584 -0.063 0.000 1.087 152 A CA 1.248 53.243 52.037 -0.070 0.000 0.802 152 A CB 0.607 19.605 19.000 -0.003 0.000 1.042 152 A HN 0.810 nan 8.150 nan 0.000 0.489 153 T N 0.953 115.391 114.554 -0.193 0.000 2.893 153 T HA 0.626 4.976 4.350 0.000 0.000 0.291 153 T C -0.371 174.125 174.700 -0.340 0.000 1.028 153 T CA -0.077 61.736 62.100 -0.479 0.000 0.995 153 T CB 1.063 69.380 68.868 -0.919 0.000 1.051 153 T HN 0.822 nan 8.240 nan 0.000 0.470 154 I N -0.448 119.840 120.570 -0.471 0.000 2.619 154 I HA 0.822 4.992 4.170 0.000 0.000 0.292 154 I C -0.227 175.392 176.117 -0.830 0.000 1.100 154 I CA -0.931 60.031 61.300 -0.562 0.000 1.043 154 I CB 2.386 39.998 38.000 -0.646 0.000 1.239 154 I HN 0.643 nan 8.210 nan 0.000 0.420 155 S N 4.293 119.560 115.700 -0.722 0.000 2.621 155 S HA 0.796 5.267 4.470 0.000 0.000 0.302 155 S C -0.907 173.221 174.600 -0.786 0.000 1.093 155 S CA -0.576 57.181 58.200 -0.739 0.000 1.017 155 S CB 1.385 64.374 63.200 -0.351 0.000 1.077 155 S HN 0.563 nan 8.310 nan 0.000 0.517 156 F N 0.705 120.593 119.950 -0.103 0.000 2.561 156 F HA 0.777 5.304 4.527 0.000 0.000 0.321 156 F C 0.578 176.338 175.800 -0.065 0.000 1.065 156 F CA -0.644 57.300 58.000 -0.093 0.000 0.934 156 F CB 2.515 41.461 39.000 -0.090 0.000 1.215 156 F HN 0.928 nan 8.300 nan 0.000 0.471 157 S N -0.271 115.512 115.700 0.138 0.000 2.596 157 S HA 0.763 5.233 4.470 0.000 0.000 0.270 157 S C -1.703 172.920 174.600 0.039 0.000 1.155 157 S CA -0.880 57.357 58.200 0.061 0.000 0.827 157 S CB 1.437 64.649 63.200 0.019 0.000 1.130 157 S HN 0.701 nan 8.310 nan 0.000 0.467 158 c N 1.601 120.218 118.600 0.028 0.000 2.507 158 c HA 0.579 5.149 4.570 0.000 0.000 0.319 158 c C 0.703 174.809 174.090 0.028 0.000 1.208 158 c CA -0.781 55.559 56.329 0.018 0.000 1.619 158 c CB 0.528 43.074 42.510 0.060 0.000 2.230 158 c HN 1.034 nan 8.230 nan 0.000 0.492 159 N N 0.681 119.392 118.700 0.019 0.000 2.340 159 N HA 0.129 4.870 4.740 0.000 0.000 0.236 159 N C -0.159 175.419 175.510 0.113 0.000 1.296 159 N CA 0.072 53.159 53.050 0.061 0.000 0.896 159 N CB 0.341 38.862 38.487 0.056 0.000 1.127 159 N HN 0.655 nan 8.380 nan 0.000 0.442 160 T N 0.540 115.107 114.554 0.022 0.000 2.867 160 T HA 0.269 4.619 4.350 0.000 0.000 0.297 160 T C 1.356 175.886 174.700 -0.283 0.000 0.989 160 T CA 0.647 62.635 62.100 -0.187 0.000 1.159 160 T CB 0.395 69.097 68.868 -0.275 0.000 0.928 160 T HN 0.832 nan 8.240 nan 0.000 0.538 161 G N 1.934 110.443 108.800 -0.485 0.000 2.179 161 G HA2 -0.188 3.773 3.960 0.000 0.000 0.220 161 G HA3 -0.188 3.773 3.960 0.000 0.000 0.220 161 G C -0.297 174.183 174.900 -0.700 0.000 0.990 161 G CA -0.536 44.221 45.100 -0.572 0.000 0.646 161 G HN 0.695 nan 8.290 nan 0.000 0.517 162 Y N 0.033 120.232 120.300 -0.168 0.000 2.462 162 Y HA 0.708 5.258 4.550 0.000 0.000 0.346 162 Y C 0.270 176.122 175.900 -0.081 0.000 0.976 162 Y CA -1.056 56.964 58.100 -0.134 0.000 1.044 162 Y CB 1.827 40.220 38.460 -0.110 0.000 1.230 162 Y HN -0.002 nan 8.280 nan 0.000 0.455 163 K N 3.284 123.747 120.400 0.105 0.000 2.206 163 K HA 0.441 4.761 4.320 0.000 0.000 0.264 163 K C -1.172 175.602 176.600 0.290 0.000 0.967 163 K CA -0.738 55.654 56.287 0.174 0.000 0.844 163 K CB 1.333 33.986 32.500 0.254 0.000 1.099 163 K HN 0.792 nan 8.250 nan 0.000 0.441 164 L N 4.415 125.777 121.223 0.232 0.000 2.367 164 L HA 0.290 4.630 4.340 0.000 0.000 0.275 164 L C -1.294 175.771 176.870 0.326 0.000 1.129 164 L CA -0.249 54.723 54.840 0.220 0.000 0.839 164 L CB 0.177 42.296 42.059 0.100 0.000 1.133 164 L HN 0.508 nan 8.230 nan 0.000 0.453 165 F N 4.694 124.626 119.950 -0.030 0.000 2.500 165 F HA 0.732 5.259 4.527 0.000 0.000 0.349 165 F C 0.605 176.380 175.800 -0.041 0.000 1.127 165 F CA -0.089 57.894 58.000 -0.028 0.000 0.998 165 F CB 1.293 40.277 39.000 -0.026 0.000 1.237 165 F HN 0.667 nan 8.300 nan 0.000 0.439 166 G N 1.263 110.078 108.800 0.026 0.000 2.250 166 G HA2 0.163 4.123 3.960 0.000 0.000 0.252 166 G HA3 0.163 4.123 3.960 0.000 0.000 0.252 166 G C -0.931 173.979 174.900 0.017 0.000 1.325 166 G CA -0.538 44.569 45.100 0.012 0.000 1.091 166 G HN 0.748 nan 8.290 nan 0.000 0.476 167 S N -0.767 114.958 115.700 0.043 0.000 2.592 167 S HA 0.516 4.986 4.470 0.000 0.000 0.271 167 S C 1.264 176.004 174.600 0.234 0.000 1.326 167 S CA 0.855 59.129 58.200 0.123 0.000 1.024 167 S CB 1.457 64.757 63.200 0.168 0.000 0.921 167 S HN 1.819 nan 8.310 nan 0.000 0.527 168 T N -1.809 112.872 114.554 0.212 0.000 3.086 168 T HA 0.351 4.701 4.350 0.000 0.000 0.250 168 T C 0.578 175.346 174.700 0.112 0.000 1.074 168 T CA 0.148 62.374 62.100 0.210 0.000 0.988 168 T CB -0.705 68.211 68.868 0.081 0.000 0.988 168 T HN 1.011 nan 8.240 nan 0.000 0.530 169 S N -0.674 115.107 115.700 0.135 0.000 2.611 169 S HA 0.707 5.177 4.470 0.000 0.000 0.268 169 S C -1.284 173.357 174.600 0.069 0.000 1.156 169 S CA -0.795 57.289 58.200 -0.195 0.000 0.817 169 S CB 1.865 64.993 63.200 -0.120 0.000 1.122 169 S HN 0.161 nan 8.310 nan 0.000 0.466 170 S N -0.014 115.619 115.700 -0.112 0.000 2.533 170 S HA 0.770 5.240 4.470 0.000 0.000 0.271 170 S C -2.100 172.591 174.600 0.153 0.000 1.143 170 S CA -0.598 57.709 58.200 0.178 0.000 0.891 170 S CB 0.606 63.930 63.200 0.207 0.000 1.105 170 S HN 0.542 nan 8.310 nan 0.000 0.468 171 F N 1.803 121.913 119.950 0.266 0.000 2.480 171 F HA 0.453 4.980 4.527 0.000 0.000 0.329 171 F C 0.643 176.622 175.800 0.298 0.000 1.091 171 F CA -0.822 57.326 58.000 0.246 0.000 0.972 171 F CB 1.346 40.402 39.000 0.093 0.000 1.150 171 F HN 0.594 nan 8.300 nan 0.000 0.467 172 c N 6.544 125.291 118.600 0.246 0.000 2.365 172 c HA 0.533 5.103 4.570 0.000 0.000 0.412 172 c C -0.255 173.852 174.090 0.029 0.000 1.023 172 c CA -0.647 55.587 56.329 -0.159 0.000 1.287 172 c CB -2.544 39.632 42.510 -0.556 0.000 1.675 172 c HN 0.471 nan 8.230 nan 0.000 0.520 173 L N 5.723 127.022 121.223 0.128 0.000 2.431 173 L HA 0.504 4.844 4.340 0.000 0.000 0.260 173 L C 0.620 177.627 176.870 0.229 0.000 1.098 173 L CA -0.583 54.381 54.840 0.207 0.000 0.800 173 L CB 0.665 42.814 42.059 0.151 0.000 1.210 173 L HN 0.528 nan 8.230 nan 0.000 0.465 174 I N 0.320 121.061 120.570 0.285 0.000 2.396 174 I HA 0.208 4.378 4.170 0.000 0.000 0.289 174 I C -0.369 175.764 176.117 0.026 0.000 1.056 174 I CA 0.466 61.792 61.300 0.045 0.000 1.365 174 I CB 0.949 38.890 38.000 -0.097 0.000 1.407 174 I HN 0.479 nan 8.210 nan 0.000 0.509 175 S N 5.981 121.676 115.700 -0.009 0.000 2.594 175 S HA 0.649 5.119 4.470 0.000 0.000 0.322 175 S C 0.618 175.209 174.600 -0.015 0.000 1.085 175 S CA 0.359 58.560 58.200 0.002 0.000 1.116 175 S CB 0.574 63.783 63.200 0.014 0.000 0.979 175 S HN 1.260 nan 8.310 nan 0.000 0.465 176 G N 4.025 112.819 108.800 -0.010 0.000 2.672 176 G HA2 -0.375 3.585 3.960 0.000 0.000 0.332 176 G HA3 -0.375 3.585 3.960 0.000 0.000 0.332 176 G C 1.179 176.061 174.900 -0.030 0.000 1.213 176 G CA 1.026 46.118 45.100 -0.014 0.000 0.980 176 G HN 1.526 nan 8.290 nan 0.000 0.548 177 S N -0.420 115.262 115.700 -0.030 0.000 2.593 177 S HA 0.632 5.102 4.470 0.000 0.000 0.217 177 S C 0.734 175.299 174.600 -0.058 0.000 0.966 177 S CA 1.216 59.393 58.200 -0.038 0.000 0.914 177 S CB 0.265 63.450 63.200 -0.025 0.000 0.776 177 S HN 1.317 nan 8.310 nan 0.000 0.523 178 S N -0.122 115.535 115.700 -0.072 0.000 2.661 178 S HA 0.533 5.003 4.470 0.000 0.000 0.268 178 S C -1.108 173.421 174.600 -0.118 0.000 1.162 178 S CA -0.480 57.660 58.200 -0.100 0.000 0.817 178 S CB 1.437 64.591 63.200 -0.077 0.000 1.141 178 S HN 0.649 nan 8.310 nan 0.000 0.477 179 V N 1.232 121.059 119.914 -0.146 0.000 2.465 179 V HA 0.857 4.977 4.120 0.000 0.000 0.279 179 V C -0.658 175.342 176.094 -0.156 0.000 1.045 179 V CA -0.179 62.043 62.300 -0.130 0.000 0.938 179 V CB 1.105 32.850 31.823 -0.131 0.000 0.986 179 V HN 0.657 nan 8.190 nan 0.000 0.467 180 Q N 3.353 123.083 119.800 -0.116 0.000 2.389 180 Q HA 0.502 4.842 4.340 0.000 0.000 0.277 180 Q C -1.291 174.677 176.000 -0.054 0.000 1.082 180 Q CA -0.614 55.123 55.803 -0.110 0.000 0.810 180 Q CB 1.986 30.724 28.738 0.001 0.000 1.374 180 Q HN 0.884 nan 8.270 nan 0.000 0.422 181 W N 1.964 123.317 121.300 0.088 0.000 2.264 181 W HA 0.051 4.711 4.660 0.000 0.000 0.331 181 W C 1.619 178.208 176.519 0.117 0.000 1.364 181 W CA 0.406 57.815 57.345 0.107 0.000 1.253 181 W CB 0.629 30.152 29.460 0.105 0.000 1.215 181 W HN 0.796 nan 8.180 nan 0.000 0.561 182 S N 0.848 116.802 115.700 0.424 0.000 2.348 182 S HA -0.151 4.320 4.470 0.000 0.000 0.221 182 S C 0.007 174.753 174.600 0.243 0.000 1.033 182 S CA 0.940 59.311 58.200 0.286 0.000 1.010 182 S CB -0.244 63.130 63.200 0.289 0.000 0.891 182 S HN 0.460 nan 8.310 nan 0.000 0.442 183 D N 2.671 123.236 120.400 0.276 0.000 2.252 183 D HA 0.588 5.228 4.640 0.000 0.000 0.245 183 D C -2.606 173.788 176.300 0.157 0.000 1.009 183 D CA -1.958 52.160 54.000 0.196 0.000 0.870 183 D CB 1.015 41.936 40.800 0.202 0.000 1.251 183 D HN 0.170 nan 8.370 nan 0.000 0.460 184 P HA 0.128 nan 4.420 nan 0.000 0.274 184 P C -0.361 176.840 177.300 -0.165 0.000 1.256 184 P CA -0.716 62.380 63.100 -0.008 0.000 0.795 184 P CB 0.694 32.389 31.700 -0.008 0.000 1.038 185 L N 2.596 123.664 121.223 -0.257 0.000 2.455 185 L HA 0.211 4.551 4.340 0.000 0.000 0.272 185 L C -1.444 175.178 176.870 -0.414 0.000 1.174 185 L CA -0.980 53.553 54.840 -0.511 0.000 0.869 185 L CB -1.117 40.723 42.059 -0.365 0.000 1.130 185 L HN 0.396 nan 8.230 nan 0.000 0.474 186 P HA 0.203 nan 4.420 nan 0.000 0.289 186 P C -1.042 176.151 177.300 -0.178 0.000 1.299 186 P CA -0.627 62.309 63.100 -0.274 0.000 0.766 186 P CB 0.766 32.317 31.700 -0.249 0.000 1.226 187 E N -1.256 118.913 120.200 -0.053 0.000 2.222 187 E HA 0.406 4.756 4.350 0.000 0.000 0.267 187 E C -1.344 175.252 176.600 -0.006 0.000 0.884 187 E CA -0.666 55.707 56.400 -0.044 0.000 0.764 187 E CB 1.107 30.792 29.700 -0.025 0.000 1.169 187 E HN 0.292 nan 8.360 nan 0.000 0.413 188 c N 4.781 123.342 118.600 -0.065 0.000 2.250 188 c HA 0.384 4.954 4.570 0.000 0.000 0.319 188 c C -0.194 173.883 174.090 -0.021 0.000 1.124 188 c CA -0.770 55.542 56.329 -0.028 0.000 1.527 188 c CB -1.038 41.409 42.510 -0.106 0.000 2.001 188 c HN 0.590 nan 8.230 nan 0.000 0.435 189 R N 1.547 122.001 120.500 -0.076 0.000 2.349 189 R HA 0.505 4.846 4.340 0.000 0.000 0.299 189 R C -0.186 176.060 176.300 -0.091 0.000 1.027 189 R CA -0.388 55.621 56.100 -0.151 0.000 0.958 189 R CB 1.350 31.373 30.300 -0.461 0.000 1.047 189 R HN 0.648 nan 8.270 nan 0.000 0.468 190 E N 3.128 123.235 120.200 -0.156 0.000 2.529 190 E HA -0.032 4.318 4.350 0.000 0.000 0.259 190 E C -0.234 175.922 176.600 -0.741 0.000 0.966 190 E CA -0.053 56.005 56.400 -0.571 0.000 0.937 190 E CB 0.564 29.824 29.700 -0.733 0.000 0.923 190 E HN 0.444 nan 8.360 nan 0.000 0.468 191 I N 5.007 125.183 120.570 -0.656 0.000 2.371 191 I HA 0.085 4.255 4.170 0.000 0.000 0.290 191 I C -0.486 175.332 176.117 -0.499 0.000 1.028 191 I CA -0.301 60.736 61.300 -0.438 0.000 1.345 191 I CB 0.138 37.964 38.000 -0.289 0.000 1.407 191 I HN 0.428 nan 8.210 nan 0.000 0.501 192 Y N 4.349 124.582 120.300 -0.112 0.000 2.409 192 Y HA 0.326 4.876 4.550 0.000 0.000 0.339 192 Y C 0.474 176.319 175.900 -0.092 0.000 1.033 192 Y CA -0.632 57.422 58.100 -0.077 0.000 1.094 192 Y CB 1.511 39.954 38.460 -0.028 0.000 1.210 192 Y HN 0.539 nan 8.280 nan 0.000 0.456 193 c N 5.408 124.020 118.600 0.020 0.000 2.595 193 c HA 0.352 4.922 4.570 0.000 0.000 0.384 193 c C -1.678 172.419 174.090 0.011 0.000 1.289 193 c CA -1.017 55.167 56.329 -0.240 0.000 2.372 193 c CB -0.035 41.910 42.510 -0.941 0.000 2.593 193 c HN 0.580 nan 8.230 nan 0.000 0.639 194 P HA 0.214 nan 4.420 nan 0.000 0.272 194 P C -0.830 176.731 177.300 0.436 0.000 1.230 194 P CA 0.002 63.233 63.100 0.218 0.000 0.788 194 P CB 0.333 32.158 31.700 0.210 0.000 0.949 195 A N 3.521 126.532 122.820 0.319 0.000 2.567 195 A HA 0.200 4.520 4.320 0.000 0.000 0.240 195 A C -1.632 176.131 177.584 0.298 0.000 1.053 195 A CA -0.641 51.577 52.037 0.302 0.000 0.755 195 A CB -1.514 17.582 19.000 0.161 0.000 0.978 195 A HN 0.445 nan 8.150 nan 0.000 0.507 196 P HA 0.192 nan 4.420 nan 0.000 0.268 196 P C -2.674 174.527 177.300 -0.166 0.000 1.208 196 P CA -0.917 61.970 63.100 -0.355 0.000 0.777 196 P CB -0.247 31.049 31.700 -0.673 0.000 0.875 197 P HA 0.197 nan 4.420 nan 0.000 0.285 197 P C -0.321 176.983 177.300 0.007 0.000 1.259 197 P CA -0.197 62.861 63.100 -0.070 0.000 0.794 197 P CB 0.639 32.274 31.700 -0.108 0.000 0.940 198 Q N 1.837 121.634 119.800 -0.005 0.000 2.259 198 Q HA 0.447 4.787 4.340 0.000 0.000 0.246 198 Q C 0.335 176.308 176.000 -0.046 0.000 0.920 198 Q CA -0.370 55.440 55.803 0.013 0.000 0.895 198 Q CB 1.104 29.834 28.738 -0.013 0.000 1.220 198 Q HN 0.525 nan 8.270 nan 0.000 0.439 199 I N -2.277 118.255 120.570 -0.064 0.000 2.740 199 I HA 0.458 4.628 4.170 0.000 0.000 0.303 199 I C -0.234 175.799 176.117 -0.139 0.000 1.044 199 I CA -1.252 59.959 61.300 -0.148 0.000 1.064 199 I CB 1.862 39.696 38.000 -0.277 0.000 1.249 199 I HN 0.191 nan 8.210 nan 0.000 0.433 200 D N 4.225 124.535 120.400 -0.149 0.000 2.401 200 D HA 0.115 4.755 4.640 0.000 0.000 0.254 200 D C 0.189 176.323 176.300 -0.275 0.000 1.192 200 D CA 1.067 54.965 54.000 -0.170 0.000 0.885 200 D CB 0.127 40.851 40.800 -0.127 0.000 1.147 200 D HN 0.735 nan 8.370 nan 0.000 0.478 201 N N 1.791 120.273 118.700 -0.363 0.000 2.850 201 N HA -0.125 4.615 4.740 0.000 0.000 0.249 201 N C -0.039 175.206 175.510 -0.442 0.000 1.060 201 N CA 1.275 53.934 53.050 -0.652 0.000 0.825 201 N CB -1.364 36.282 38.487 -1.402 0.000 1.132 201 N HN 0.502 nan 8.380 nan 0.000 0.564 202 G N -0.394 108.262 108.800 -0.240 0.000 2.694 202 G HA2 0.810 4.770 3.960 0.000 0.000 0.290 202 G HA3 0.810 4.770 3.960 0.000 0.000 0.290 202 G C -0.368 174.503 174.900 -0.050 0.000 1.386 202 G CA -0.499 44.525 45.100 -0.126 0.000 0.872 202 G HN 0.290 nan 8.290 nan 0.000 0.475 203 I N -2.447 118.122 120.570 -0.002 0.000 3.239 203 I HA 0.730 4.900 4.170 0.000 0.000 0.314 203 I C -1.136 174.973 176.117 -0.014 0.000 1.126 203 I CA -1.649 59.647 61.300 -0.006 0.000 0.973 203 I CB 2.395 40.370 38.000 -0.042 0.000 1.252 203 I HN 0.336 nan 8.210 nan 0.000 0.463 204 I N 2.133 122.627 120.570 -0.127 0.000 2.354 204 I HA 0.281 4.452 4.170 0.000 0.000 0.292 204 I C -0.361 175.648 176.117 -0.179 0.000 0.989 204 I CA -0.562 60.552 61.300 -0.310 0.000 1.188 204 I CB 1.680 39.436 38.000 -0.406 0.000 1.342 204 I HN 0.588 nan 8.210 nan 0.000 0.457 205 Q N 4.741 124.438 119.800 -0.171 0.000 2.296 205 Q HA 0.286 4.626 4.340 0.000 0.000 0.263 205 Q C 0.810 176.771 176.000 -0.066 0.000 1.026 205 Q CA -0.133 55.614 55.803 -0.093 0.000 0.912 205 Q CB 0.992 29.687 28.738 -0.071 0.000 1.198 205 Q HN 0.981 nan 8.270 nan 0.000 0.407 206 G N 2.745 111.520 108.800 -0.042 0.000 2.333 206 G HA2 -0.327 3.633 3.960 0.000 0.000 0.296 206 G HA3 -0.327 3.633 3.960 0.000 0.000 0.296 206 G C -0.068 174.831 174.900 -0.002 0.000 1.059 206 G CA 0.365 45.453 45.100 -0.021 0.000 1.050 206 G HN 0.710 nan 8.290 nan 0.000 0.508 207 E N -0.372 119.821 120.200 -0.010 0.000 2.481 207 E HA 0.296 4.646 4.350 0.000 0.000 0.263 207 E C 1.112 177.727 176.600 0.026 0.000 0.992 207 E CA 0.138 56.563 56.400 0.042 0.000 0.938 207 E CB 0.389 30.089 29.700 0.000 0.000 0.933 207 E HN 0.615 nan 8.360 nan 0.000 0.453 208 R N 2.678 123.201 120.500 0.038 0.000 2.875 208 R HA 0.213 4.553 4.340 0.000 0.000 0.251 208 R C 0.174 176.313 176.300 -0.268 0.000 1.123 208 R CA -0.689 55.267 56.100 -0.240 0.000 1.064 208 R CB 0.618 30.568 30.300 -0.584 0.000 1.205 208 R HN 0.499 nan 8.270 nan 0.000 0.503 209 D N -0.333 119.860 120.400 -0.346 0.000 2.106 209 D HA -0.010 4.630 4.640 0.000 0.000 0.203 209 D C 0.027 175.976 176.300 -0.585 0.000 0.977 209 D CA 1.477 55.209 54.000 -0.446 0.000 0.844 209 D CB 0.064 40.551 40.800 -0.521 0.000 1.002 209 D HN 0.392 nan 8.370 nan 0.000 0.461 210 H N -2.252 116.609 119.070 -0.348 0.000 2.771 210 H HA 0.522 5.079 4.556 0.000 0.000 0.367 210 H C -1.138 173.963 175.328 -0.378 0.000 1.172 210 H CA -0.846 55.005 56.048 -0.328 0.000 1.186 210 H CB 1.427 30.888 29.762 -0.502 0.000 1.790 210 H HN -0.092 nan 8.280 nan 0.000 0.556 211 Y N -0.075 120.402 120.300 0.295 0.000 2.332 211 Y HA 0.441 4.991 4.550 0.000 0.000 0.325 211 Y C 0.366 176.379 175.900 0.187 0.000 1.054 211 Y CA -0.795 57.443 58.100 0.230 0.000 1.119 211 Y CB 1.968 40.574 38.460 0.243 0.000 1.168 211 Y HN 0.825 nan 8.280 nan 0.000 0.439 212 G N 0.741 109.687 108.800 0.244 0.000 2.601 212 G HA2 0.257 4.217 3.960 0.000 0.000 0.317 212 G HA3 0.257 4.217 3.960 0.000 0.000 0.317 212 G C -1.536 173.391 174.900 0.044 0.000 1.246 212 G CA -0.789 44.339 45.100 0.047 0.000 1.012 212 G HN 0.527 nan 8.290 nan 0.000 0.494 213 Y N 0.211 120.411 120.300 -0.167 0.000 2.881 213 Y HA -0.001 4.549 4.550 0.000 0.000 0.335 213 Y C 1.731 177.616 175.900 -0.025 0.000 1.263 213 Y CA 1.237 59.266 58.100 -0.119 0.000 1.572 213 Y CB 0.183 38.542 38.460 -0.168 0.000 1.237 213 Y HN 0.831 nan 8.280 nan 0.000 0.568 214 R N 0.565 120.861 120.500 -0.341 0.000 3.785 214 R HA -0.266 4.074 4.340 0.000 0.000 0.476 214 R C 0.072 176.376 176.300 0.007 0.000 0.905 214 R CA 1.474 57.391 56.100 -0.306 0.000 1.412 214 R CB -1.021 28.970 30.300 -0.514 0.000 2.077 214 R HN 0.799 nan 8.270 nan 0.000 0.504 215 Q N 0.804 120.660 119.800 0.094 0.000 2.417 215 Q HA 0.350 4.690 4.340 0.000 0.000 0.241 215 Q C 0.313 176.506 176.000 0.322 0.000 1.008 215 Q CA 0.765 56.705 55.803 0.228 0.000 0.901 215 Q CB 1.454 30.379 28.738 0.311 0.000 1.259 215 Q HN 0.292 nan 8.270 nan 0.000 0.489 216 S N -1.109 114.778 115.700 0.312 0.000 2.627 216 S HA 0.718 5.188 4.470 0.000 0.000 0.283 216 S C -0.785 173.826 174.600 0.019 0.000 1.127 216 S CA -0.897 57.390 58.200 0.145 0.000 0.863 216 S CB 1.748 64.969 63.200 0.035 0.000 1.121 216 S HN 0.557 nan 8.310 nan 0.000 0.479 217 V N -0.578 119.168 119.914 -0.280 0.000 2.577 217 V HA 0.805 4.925 4.120 0.000 0.000 0.303 217 V C -0.806 175.009 176.094 -0.464 0.000 1.042 217 V CA -0.302 61.731 62.300 -0.446 0.000 0.872 217 V CB 1.157 32.464 31.823 -0.860 0.000 0.998 217 V HN 0.955 nan 8.190 nan 0.000 0.423 218 T N 6.132 120.479 114.554 -0.345 0.000 2.771 218 T HA 0.637 4.987 4.350 0.000 0.000 0.281 218 T C -0.719 173.798 174.700 -0.306 0.000 0.982 218 T CA 0.063 62.032 62.100 -0.219 0.000 0.978 218 T CB 0.711 69.535 68.868 -0.072 0.000 0.930 218 T HN 0.663 nan 8.240 nan 0.000 0.447 219 Y N 1.155 121.371 120.300 -0.141 0.000 2.374 219 Y HA 0.616 5.166 4.550 0.000 0.000 0.322 219 Y C 0.528 176.324 175.900 -0.173 0.000 1.275 219 Y CA -0.855 57.151 58.100 -0.157 0.000 1.307 219 Y CB 1.086 39.446 38.460 -0.167 0.000 1.282 219 Y HN 0.737 nan 8.280 nan 0.000 0.509 220 A N 0.537 123.371 122.820 0.024 0.000 2.437 220 A HA 0.545 4.865 4.320 0.000 0.000 0.293 220 A C -1.354 176.203 177.584 -0.045 0.000 1.038 220 A CA -0.731 51.270 52.037 -0.060 0.000 0.708 220 A CB 0.120 19.082 19.000 -0.062 0.000 1.251 220 A HN 0.800 nan 8.150 nan 0.000 0.409 221 c N 2.517 121.083 118.600 -0.057 0.000 2.605 221 c HA 0.294 4.864 4.570 0.000 0.000 0.404 221 c C 1.050 175.136 174.090 -0.008 0.000 1.284 221 c CA -0.583 55.723 56.329 -0.037 0.000 2.199 221 c CB -0.309 42.214 42.510 0.021 0.000 2.647 221 c HN 0.898 nan 8.230 nan 0.000 0.604 222 N N 1.352 120.027 118.700 -0.041 0.000 2.260 222 N HA 0.087 4.827 4.740 0.000 0.000 0.230 222 N C -0.104 175.505 175.510 0.166 0.000 1.323 222 N CA -0.069 52.993 53.050 0.020 0.000 0.897 222 N CB 0.226 38.675 38.487 -0.063 0.000 1.146 222 N HN 0.514 nan 8.380 nan 0.000 0.460 223 K N -0.051 120.436 120.400 0.146 0.000 2.451 223 K HA 0.231 4.551 4.320 0.000 0.000 0.280 223 K C 0.919 177.633 176.600 0.190 0.000 1.020 223 K CA 1.018 57.383 56.287 0.131 0.000 1.008 223 K CB -0.266 32.279 32.500 0.075 0.000 0.917 223 K HN 0.697 nan 8.250 nan 0.000 0.478 224 G N 2.555 111.401 108.800 0.076 0.000 2.195 224 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 224 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 224 G C -0.227 174.515 174.900 -0.263 0.000 0.984 224 G CA -0.175 44.868 45.100 -0.094 0.000 0.633 224 G HN 0.431 nan 8.290 nan 0.000 0.525 225 F N 1.078 121.015 119.950 -0.021 0.000 2.470 225 F HA 0.727 5.254 4.527 0.000 0.000 0.329 225 F C 0.683 176.467 175.800 -0.026 0.000 1.072 225 F CA -0.423 57.562 58.000 -0.024 0.000 0.989 225 F CB 2.193 41.176 39.000 -0.029 0.000 1.193 225 F HN -0.075 nan 8.300 nan 0.000 0.481 226 T N 2.714 117.355 114.554 0.145 0.000 2.829 226 T HA 0.401 4.752 4.350 0.000 0.000 0.280 226 T C -0.509 174.231 174.700 0.067 0.000 0.999 226 T CA -0.604 61.541 62.100 0.075 0.000 0.983 226 T CB 1.294 70.183 68.868 0.035 0.000 0.968 226 T HN 0.555 nan 8.240 nan 0.000 0.446 227 M N 4.720 124.341 119.600 0.036 0.000 2.200 227 M HA 0.391 4.871 4.480 0.000 0.000 0.355 227 M C -1.221 175.101 176.300 0.038 0.000 1.283 227 M CA 0.054 55.363 55.300 0.015 0.000 1.124 227 M CB 0.098 32.680 32.600 -0.031 0.000 1.625 227 M HN 0.335 nan 8.290 nan 0.000 0.463 228 I N 6.011 126.591 120.570 0.016 0.000 2.405 228 I HA 0.732 4.903 4.170 0.000 0.000 0.280 228 I C 0.452 176.574 176.117 0.008 0.000 1.027 228 I CA -0.097 61.213 61.300 0.017 0.000 1.161 228 I CB -0.316 37.686 38.000 0.004 0.000 1.300 228 I HN 0.969 nan 8.210 nan 0.000 0.463 229 G N 6.138 114.960 108.800 0.037 0.000 2.353 229 G HA2 -0.058 3.902 3.960 0.000 0.000 0.615 229 G HA3 -0.058 3.902 3.960 0.000 0.000 0.615 229 G C -0.809 174.143 174.900 0.087 0.000 1.280 229 G CA -0.997 44.123 45.100 0.033 0.000 1.000 229 G HN 0.449 nan 8.290 nan 0.000 0.516 230 E N -0.186 120.055 120.200 0.070 0.000 2.398 230 E HA 0.210 4.560 4.350 0.000 0.000 0.263 230 E C 0.820 177.545 176.600 0.208 0.000 1.046 230 E CA -0.306 56.151 56.400 0.095 0.000 0.908 230 E CB 0.675 30.423 29.700 0.080 0.000 0.963 230 E HN 0.520 nan 8.360 nan 0.000 0.431 231 H N 0.561 119.651 119.070 0.035 0.000 2.389 231 H HA 0.001 4.557 4.556 0.000 0.000 0.299 231 H C 0.394 175.754 175.328 0.052 0.000 1.081 231 H CA 0.672 56.747 56.048 0.046 0.000 1.345 231 H CB 0.188 29.972 29.762 0.036 0.000 1.393 231 H HN 0.244 nan 8.280 nan 0.000 0.520 232 S N 0.475 116.236 115.700 0.102 0.000 2.600 232 S HA 0.639 5.109 4.470 0.000 0.000 0.300 232 S C 0.197 174.603 174.600 -0.324 0.000 1.087 232 S CA -0.977 57.133 58.200 -0.149 0.000 0.965 232 S CB 2.433 65.459 63.200 -0.289 0.000 1.089 232 S HN 0.291 nan 8.310 nan 0.000 0.496 233 I N -1.468 118.803 120.570 -0.498 0.000 3.067 233 I HA 0.776 4.947 4.170 0.000 0.000 0.312 233 I C -1.857 173.902 176.117 -0.596 0.000 1.073 233 I CA -1.314 59.759 61.300 -0.377 0.000 1.016 233 I CB 1.588 39.527 38.000 -0.101 0.000 1.227 233 I HN 0.576 nan 8.210 nan 0.000 0.456 234 Y N 1.304 121.798 120.300 0.323 0.000 2.457 234 Y HA 0.391 4.941 4.550 0.000 0.000 0.343 234 Y C -0.237 175.816 175.900 0.254 0.000 0.994 234 Y CA -1.150 57.128 58.100 0.296 0.000 1.031 234 Y CB 1.439 39.971 38.460 0.120 0.000 1.246 234 Y HN 0.735 nan 8.280 nan 0.000 0.449 235 c N 4.102 122.800 118.600 0.162 0.000 2.667 235 c HA 0.385 4.955 4.570 0.000 0.000 0.392 235 c C 0.739 174.832 174.090 0.005 0.000 1.332 235 c CA -0.070 56.119 56.329 -0.233 0.000 1.594 235 c CB -2.045 40.244 42.510 -0.370 0.000 2.345 235 c HN 0.815 nan 8.230 nan 0.000 0.594 236 T N 3.053 117.625 114.554 0.030 0.000 2.875 236 T HA 0.542 4.892 4.350 0.000 0.000 0.284 236 T C -0.142 174.596 174.700 0.063 0.000 0.995 236 T CA -0.662 61.521 62.100 0.138 0.000 1.060 236 T CB 1.502 70.442 68.868 0.120 0.000 0.967 236 T HN 0.437 nan 8.240 nan 0.000 0.476 237 V N 2.748 122.708 119.914 0.077 0.000 2.804 237 V HA 0.303 4.423 4.120 0.000 0.000 0.360 237 V C 0.157 176.172 176.094 -0.131 0.000 1.282 237 V CA -0.855 61.386 62.300 -0.099 0.000 1.274 237 V CB -1.146 30.539 31.823 -0.231 0.000 1.415 237 V HN 0.870 nan 8.190 nan 0.000 0.610 238 N N 2.967 121.631 118.700 -0.060 0.000 2.422 238 N HA 0.424 5.164 4.740 0.000 0.000 0.264 238 N C -0.236 175.250 175.510 -0.039 0.000 1.063 238 N CA -0.198 52.822 53.050 -0.050 0.000 0.959 238 N CB 0.597 39.075 38.487 -0.016 0.000 1.087 238 N HN 0.621 nan 8.380 nan 0.000 0.483 239 N N 1.658 120.333 118.700 -0.041 0.000 2.710 239 N HA 0.268 5.008 4.740 0.000 0.000 0.244 239 N C -1.302 174.182 175.510 -0.044 0.000 1.321 239 N CA -0.549 52.472 53.050 -0.047 0.000 0.758 239 N CB 0.999 39.468 38.487 -0.029 0.000 1.284 239 N HN 0.298 nan 8.380 nan 0.000 0.530 240 D N -0.749 119.614 120.400 -0.063 0.000 2.876 240 D HA -0.201 4.440 4.640 0.000 0.000 0.196 240 D C -0.687 175.596 176.300 -0.028 0.000 1.014 240 D CA 1.302 55.278 54.000 -0.040 0.000 1.012 240 D CB -0.607 40.186 40.800 -0.012 0.000 1.080 240 D HN 0.807 nan 8.370 nan 0.000 0.438 241 E N -0.472 119.703 120.200 -0.040 0.000 2.272 241 E HA 0.578 4.928 4.350 0.000 0.000 0.269 241 E C -0.015 176.551 176.600 -0.057 0.000 0.877 241 E CA -0.595 55.787 56.400 -0.030 0.000 0.755 241 E CB 1.464 31.158 29.700 -0.010 0.000 1.192 241 E HN 0.090 nan 8.360 nan 0.000 0.422 242 G N 2.703 111.462 108.800 -0.070 0.000 2.395 242 G HA2 0.395 4.355 3.960 0.000 0.000 0.283 242 G HA3 0.395 4.355 3.960 0.000 0.000 0.283 242 G C -0.917 173.898 174.900 -0.142 0.000 1.178 242 G CA -0.185 44.843 45.100 -0.120 0.000 0.837 242 G HN 0.521 nan 8.290 nan 0.000 0.518 243 E N 1.680 121.777 120.200 -0.172 0.000 2.321 243 E HA 0.184 4.535 4.350 0.000 0.000 0.278 243 E C -1.307 175.209 176.600 -0.140 0.000 0.902 243 E CA -0.977 55.342 56.400 -0.136 0.000 0.758 243 E CB 1.552 31.244 29.700 -0.013 0.000 1.213 243 E HN 0.498 nan 8.360 nan 0.000 0.426 244 W N 2.896 124.229 121.300 0.056 0.000 2.181 244 W HA 0.024 4.685 4.660 0.000 0.000 0.335 244 W C 2.011 178.570 176.519 0.067 0.000 1.310 244 W CA 0.401 57.776 57.345 0.049 0.000 1.226 244 W CB 1.049 30.519 29.460 0.017 0.000 1.155 244 W HN 0.728 nan 8.180 nan 0.000 0.565 245 S N 1.748 117.671 115.700 0.371 0.000 2.365 245 S HA -0.013 4.457 4.470 0.000 0.000 0.225 245 S C 0.890 175.613 174.600 0.206 0.000 1.039 245 S CA 1.044 59.405 58.200 0.269 0.000 1.033 245 S CB -0.560 62.851 63.200 0.353 0.000 0.887 245 S HN 0.703 nan 8.310 nan 0.000 0.447 246 G N 0.761 109.682 108.800 0.202 0.000 2.731 246 G HA2 0.597 4.557 3.960 0.000 0.000 0.309 246 G HA3 0.597 4.557 3.960 0.000 0.000 0.309 246 G C -3.346 171.605 174.900 0.084 0.000 1.273 246 G CA -0.859 44.316 45.100 0.125 0.000 0.798 246 G HN 0.274 nan 8.290 nan 0.000 0.509 247 P HA 0.406 nan 4.420 nan 0.000 0.284 247 P C -2.565 174.672 177.300 -0.105 0.000 1.258 247 P CA -1.256 61.823 63.100 -0.035 0.000 0.824 247 P CB 1.288 32.968 31.700 -0.034 0.000 1.038 248 P HA 0.200 nan 4.420 nan 0.000 0.272 248 P C -2.282 174.794 177.300 -0.373 0.000 1.230 248 P CA -1.176 61.664 63.100 -0.434 0.000 0.788 248 P CB -0.880 30.404 31.700 -0.692 0.000 0.949 249 P HA 0.117 nan 4.420 nan 0.000 0.274 249 P C -0.415 176.725 177.300 -0.266 0.000 1.264 249 P CA 0.186 63.141 63.100 -0.242 0.000 0.795 249 P CB 0.798 32.396 31.700 -0.169 0.000 1.064 250 E N -0.897 119.212 120.200 -0.151 0.000 2.317 250 E HA 0.387 4.737 4.350 0.000 0.000 0.270 250 E C -1.517 175.041 176.600 -0.069 0.000 0.885 250 E CA -0.756 55.570 56.400 -0.123 0.000 0.760 250 E CB 1.603 31.255 29.700 -0.080 0.000 1.227 250 E HN 0.339 nan 8.360 nan 0.000 0.434 251 c N 3.999 122.565 118.600 -0.057 0.000 2.251 251 c HA 0.441 5.011 4.570 0.000 0.000 0.323 251 c C -0.023 174.162 174.090 0.158 0.000 1.241 251 c CA -0.745 55.599 56.329 0.024 0.000 1.601 251 c CB -0.693 41.774 42.510 -0.072 0.000 2.251 251 c HN 0.577 nan 8.230 nan 0.000 0.488 252 R N 2.464 123.067 120.500 0.170 0.000 2.297 252 R HA 0.652 4.992 4.340 0.000 0.000 0.308 252 R C 0.364 176.766 176.300 0.169 0.000 1.029 252 R CA -0.137 56.060 56.100 0.162 0.000 0.929 252 R CB 0.729 31.065 30.300 0.060 0.000 1.046 252 R HN 0.696 nan 8.270 nan 0.000 0.461 253 G N 0.000 108.833 108.800 0.055 0.000 5.446 253 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 253 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 253 G CA 0.000 44.763 45.100 -0.561 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925