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 2drc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PFNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 I N 1.977 122.616 120.570 0.115 0.000 2.441 2 I HA 0.559 4.728 4.170 -0.000 0.000 0.295 2 I C -0.500 175.710 176.117 0.154 0.000 0.994 2 I CA -0.567 60.808 61.300 0.125 0.000 1.144 2 I CB 2.272 40.386 38.000 0.190 0.000 1.314 2 I HN 0.689 nan 8.210 nan 0.000 0.445 3 S N 5.976 121.756 115.700 0.134 0.000 2.542 3 S HA 0.681 5.150 4.470 -0.000 0.000 0.293 3 S C -0.881 173.823 174.600 0.173 0.000 1.089 3 S CA -0.591 57.733 58.200 0.207 0.000 0.961 3 S CB 1.943 65.328 63.200 0.307 0.000 1.062 3 S HN 0.194 nan 8.310 nan 0.000 0.483 4 L N 2.450 123.809 121.223 0.226 0.000 2.317 4 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 4 L C -0.417 176.597 176.870 0.239 0.000 1.024 4 L CA -0.335 54.652 54.840 0.244 0.000 0.810 4 L CB 1.185 43.410 42.059 0.275 0.000 1.240 4 L HN 0.675 nan 8.230 nan 0.000 0.427 5 I N 2.481 123.199 120.570 0.248 0.000 2.466 5 I HA 0.848 5.018 4.170 -0.000 0.000 0.289 5 I C -0.931 175.344 176.117 0.263 0.000 1.026 5 I CA -0.124 61.300 61.300 0.207 0.000 1.078 5 I CB 1.349 39.366 38.000 0.027 0.000 1.249 5 I HN 0.725 nan 8.210 nan 0.000 0.429 6 A N 5.400 128.278 122.820 0.096 0.000 2.609 6 A HA 0.911 5.231 4.320 -0.000 0.000 0.291 6 A C -1.580 175.990 177.584 -0.024 0.000 1.096 6 A CA -0.505 51.567 52.037 0.057 0.000 0.684 6 A CB 1.632 20.427 19.000 -0.340 0.000 1.282 6 A HN 0.938 nan 8.150 nan 0.000 0.412 7 A N 0.624 123.457 122.820 0.022 0.000 2.287 7 A HA 0.712 5.032 4.320 -0.000 0.000 0.317 7 A C -1.314 176.247 177.584 -0.039 0.000 1.220 7 A CA -0.247 51.780 52.037 -0.017 0.000 0.835 7 A CB 0.210 19.235 19.000 0.042 0.000 1.180 7 A HN 0.818 nan 8.150 nan 0.000 0.500 8 L N 1.899 123.054 121.223 -0.113 0.000 2.362 8 L HA 0.734 5.074 4.340 -0.000 0.000 0.275 8 L C 0.677 177.540 176.870 -0.010 0.000 0.998 8 L CA 0.108 54.924 54.840 -0.040 0.000 0.820 8 L CB 1.650 43.667 42.059 -0.069 0.000 1.270 8 L HN 0.857 nan 8.230 nan 0.000 0.415 9 A N 2.701 125.545 122.820 0.041 0.000 2.301 9 A HA 0.719 5.039 4.320 -0.000 0.000 0.287 9 A C -0.166 177.460 177.584 0.070 0.000 1.274 9 A CA -0.568 51.480 52.037 0.018 0.000 0.865 9 A CB 0.318 19.389 19.000 0.118 0.000 1.324 9 A HN 0.392 nan 8.150 nan 0.000 0.508 10 V N 1.203 121.156 119.914 0.065 0.000 2.901 10 V HA 0.095 4.215 4.120 -0.000 0.000 0.307 10 V C 0.284 176.446 176.094 0.114 0.000 1.084 10 V CA 1.510 63.858 62.300 0.080 0.000 1.184 10 V CB 0.105 31.967 31.823 0.066 0.000 0.941 10 V HN 0.971 nan 8.190 nan 0.000 0.493 11 D N 2.253 122.724 120.400 0.117 0.000 3.041 11 D HA -0.201 4.439 4.640 -0.000 0.000 0.220 11 D C 0.896 177.345 176.300 0.248 0.000 1.157 11 D CA 1.101 55.194 54.000 0.156 0.000 0.876 11 D CB -0.893 40.009 40.800 0.170 0.000 1.107 11 D HN 0.860 nan 8.370 nan 0.000 0.422 12 R N -2.521 118.108 120.500 0.215 0.000 3.770 12 R HA -0.209 4.131 4.340 -0.000 0.000 0.305 12 R C -0.155 176.288 176.300 0.238 0.000 1.184 12 R CA 0.769 57.023 56.100 0.257 0.000 0.823 12 R CB -2.072 28.427 30.300 0.333 0.000 1.285 12 R HN 0.210 nan 8.270 nan 0.000 0.499 13 V N 2.070 122.054 119.914 0.117 0.000 2.585 13 V HA 0.017 4.136 4.120 -0.000 0.000 0.296 13 V C 1.797 177.906 176.094 0.026 0.000 1.035 13 V CA 1.118 63.357 62.300 -0.101 0.000 1.084 13 V CB 0.846 32.634 31.823 -0.059 0.000 0.953 13 V HN 0.371 nan 8.190 nan 0.000 0.483 14 I N 1.618 122.200 120.570 0.020 0.000 4.403 14 I HA 0.679 4.849 4.170 -0.000 0.000 0.331 14 I C 0.741 176.906 176.117 0.080 0.000 1.327 14 I CA 0.150 61.526 61.300 0.127 0.000 1.175 14 I CB 0.752 38.920 38.000 0.281 0.000 1.165 14 I HN 0.611 nan 8.210 nan 0.000 0.413 15 G N 1.253 110.050 108.800 -0.004 0.000 2.698 15 G HA2 0.701 4.661 3.960 -0.000 0.000 0.293 15 G HA3 0.701 4.661 3.960 -0.000 0.000 0.293 15 G C -1.454 173.406 174.900 -0.067 0.000 1.437 15 G CA -0.669 44.418 45.100 -0.022 0.000 0.852 15 G HN 0.000 nan 8.290 nan 0.000 0.499 16 M N -0.360 119.197 119.600 -0.072 0.000 2.775 16 M HA 0.394 4.874 4.480 -0.000 0.000 0.296 16 M C 1.060 177.327 176.300 -0.055 0.000 1.248 16 M CA -0.768 54.489 55.300 -0.072 0.000 0.800 16 M CB 2.496 35.035 32.600 -0.102 0.000 1.765 16 M HN 0.652 nan 8.290 nan 0.000 0.472 17 E N 0.497 120.670 120.200 -0.044 0.000 2.110 17 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 17 E C 0.084 176.659 176.600 -0.042 0.000 0.988 17 E CA 1.008 57.387 56.400 -0.036 0.000 0.804 17 E CB 0.191 29.875 29.700 -0.027 0.000 0.745 17 E HN 0.415 nan 8.360 nan 0.000 0.458 18 N N -0.562 118.105 118.700 -0.056 0.000 2.813 18 N HA 0.358 5.097 4.740 -0.000 0.000 0.320 18 N C -0.580 174.877 175.510 -0.088 0.000 1.315 18 N CA -0.410 52.604 53.050 -0.061 0.000 0.871 18 N CB 0.505 38.957 38.487 -0.059 0.000 1.241 18 N HN -0.047 nan 8.380 nan 0.000 0.602 19 A N 0.781 123.545 122.820 -0.094 0.000 2.520 19 A HA 0.174 4.494 4.320 -0.000 0.000 0.235 19 A C 0.726 178.191 177.584 -0.198 0.000 1.065 19 A CA 0.050 52.013 52.037 -0.123 0.000 0.764 19 A CB -0.213 18.724 19.000 -0.106 0.000 1.002 19 A HN 0.485 nan 8.150 nan 0.000 0.502 20 M N 2.858 122.291 119.600 -0.279 0.000 2.248 20 M HA 0.164 4.644 4.480 -0.000 0.000 0.337 20 M C -1.723 174.214 176.300 -0.606 0.000 1.121 20 M CA -1.347 53.615 55.300 -0.563 0.000 1.155 20 M CB -0.089 32.053 32.600 -0.764 0.000 1.514 20 M HN 0.435 nan 8.290 nan 0.000 0.452 21 P HA 0.258 nan 4.420 nan 0.000 0.235 21 P C -1.225 175.993 177.300 -0.137 0.000 1.725 21 P CA 0.165 63.060 63.100 -0.341 0.000 0.894 21 P CB -0.503 31.088 31.700 -0.181 0.000 1.704 22 F N 0.221 120.163 119.950 -0.013 0.000 2.508 22 F HA 0.457 4.984 4.527 -0.000 0.000 0.325 22 F C 0.713 176.529 175.800 0.028 0.000 1.090 22 F CA -1.960 56.050 58.000 0.016 0.000 0.945 22 F CB 1.111 40.042 39.000 -0.116 0.000 1.156 22 F HN -0.172 nan 8.300 nan 0.000 0.463 23 N N 3.442 122.307 118.700 0.275 0.000 2.696 23 N HA 0.373 5.113 4.740 -0.000 0.000 0.246 23 N C -1.624 173.938 175.510 0.087 0.000 1.057 23 N CA -0.147 52.980 53.050 0.128 0.000 0.867 23 N CB 0.308 38.850 38.487 0.091 0.000 1.141 23 N HN 0.659 nan 8.380 nan 0.000 0.517 24 L N 4.991 126.238 121.223 0.039 0.000 2.556 24 L HA 0.410 4.749 4.340 -0.000 0.000 0.243 24 L C -1.402 175.420 176.870 -0.080 0.000 1.331 24 L CA -1.440 53.358 54.840 -0.069 0.000 0.927 24 L CB 1.614 43.575 42.059 -0.162 0.000 1.219 24 L HN 0.258 nan 8.230 nan 0.000 0.490 25 P HA -0.199 nan 4.420 nan 0.000 0.219 25 P C 1.473 178.762 177.300 -0.018 0.000 1.146 25 P CA 1.203 64.291 63.100 -0.020 0.000 0.808 25 P CB 0.438 32.135 31.700 -0.004 0.000 0.779 26 A N 0.134 122.908 122.820 -0.077 0.000 1.969 26 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 26 A C 2.159 179.792 177.584 0.081 0.000 1.169 26 A CA 2.018 54.045 52.037 -0.016 0.000 0.635 26 A CB -1.506 17.436 19.000 -0.097 0.000 0.810 26 A HN 0.193 nan 8.150 nan 0.000 0.445 27 D N -0.353 120.017 120.400 -0.051 0.000 2.149 27 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 27 D C 1.774 178.200 176.300 0.209 0.000 0.972 27 D CA 0.864 54.951 54.000 0.145 0.000 0.835 27 D CB -0.161 40.638 40.800 -0.002 0.000 0.966 27 D HN 0.403 nan 8.370 nan 0.000 0.476 28 L N -0.047 121.234 121.223 0.097 0.000 2.141 28 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 28 L C 2.498 179.472 176.870 0.173 0.000 1.094 28 L CA 0.963 55.870 54.840 0.113 0.000 0.763 28 L CB -0.408 41.668 42.059 0.028 0.000 0.908 28 L HN 0.114 nan 8.230 nan 0.000 0.437 29 A N -0.309 122.589 122.820 0.131 0.000 1.929 29 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 29 A C 2.151 179.795 177.584 0.100 0.000 1.176 29 A CA 1.079 53.175 52.037 0.099 0.000 0.628 29 A CB -0.867 18.184 19.000 0.085 0.000 0.816 29 A HN 0.698 nan 8.150 nan 0.000 0.444 30 W N -0.168 121.073 121.300 -0.099 0.000 2.388 30 W HA -0.221 4.439 4.660 -0.000 0.000 0.294 30 W C 1.769 178.197 176.519 -0.152 0.000 1.212 30 W CA 1.600 58.783 57.345 -0.270 0.000 1.271 30 W CB -0.507 28.602 29.460 -0.585 0.000 1.126 30 W HN 0.389 nan 8.180 nan 0.000 0.535 31 F N 2.345 122.239 119.950 -0.094 0.000 2.095 31 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 31 F C 2.679 178.329 175.800 -0.250 0.000 1.104 31 F CA 3.042 60.930 58.000 -0.187 0.000 1.232 31 F CB -0.722 38.264 39.000 -0.022 0.000 0.987 31 F HN -0.207 nan 8.300 nan 0.000 0.475 32 K N 0.463 120.825 120.400 -0.062 0.000 2.025 32 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 32 K C 2.523 178.942 176.600 -0.301 0.000 1.049 32 K CA 1.461 57.642 56.287 -0.177 0.000 0.933 32 K CB -0.395 32.098 32.500 -0.013 0.000 0.714 32 K HN 0.270 nan 8.250 nan 0.000 0.438 33 R N 0.473 120.805 120.500 -0.280 0.000 2.105 33 R HA -0.123 4.216 4.340 -0.000 0.000 0.239 33 R C 1.190 177.220 176.300 -0.450 0.000 1.135 33 R CA 1.818 57.731 56.100 -0.311 0.000 0.967 33 R CB -0.193 29.939 30.300 -0.280 0.000 0.861 33 R HN 0.294 nan 8.270 nan 0.000 0.442 34 N N -0.382 117.916 118.700 -0.669 0.000 2.398 34 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 34 N C 0.778 175.852 175.510 -0.728 0.000 1.122 34 N CA 1.323 53.901 53.050 -0.787 0.000 0.866 34 N CB 0.847 38.629 38.487 -1.175 0.000 0.970 34 N HN 0.464 nan 8.380 nan 0.000 0.462 35 T N -2.741 111.408 114.554 -0.674 0.000 2.975 35 T HA 0.184 4.534 4.350 -0.000 0.000 0.257 35 T C 0.651 175.116 174.700 -0.391 0.000 1.003 35 T CA -0.376 61.364 62.100 -0.601 0.000 0.932 35 T CB 0.166 68.531 68.868 -0.837 0.000 1.087 35 T HN -0.141 nan 8.240 nan 0.000 0.512 36 L N 3.446 124.469 121.223 -0.333 0.000 2.559 36 L HA 0.173 4.513 4.340 -0.000 0.000 0.282 36 L C 0.075 176.835 176.870 -0.184 0.000 1.232 36 L CA 1.219 55.927 54.840 -0.219 0.000 0.885 36 L CB -0.478 41.472 42.059 -0.182 0.000 1.131 36 L HN 0.340 nan 8.230 nan 0.000 0.498 37 D N 1.776 122.092 120.400 -0.140 0.000 3.041 37 D HA -0.206 4.433 4.640 -0.000 0.000 0.220 37 D C -0.207 176.021 176.300 -0.120 0.000 1.157 37 D CA 0.975 54.907 54.000 -0.114 0.000 0.876 37 D CB -0.824 39.916 40.800 -0.098 0.000 1.107 37 D HN 0.609 nan 8.370 nan 0.000 0.422 38 K N -0.303 120.010 120.400 -0.145 0.000 2.443 38 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 38 K C -2.700 173.819 176.600 -0.135 0.000 0.972 38 K CA -1.692 54.511 56.287 -0.141 0.000 0.833 38 K CB 2.715 35.105 32.500 -0.183 0.000 1.317 38 K HN -0.229 nan 8.250 nan 0.000 0.441 39 P HA 0.103 nan 4.420 nan 0.000 0.279 39 P C -0.991 176.227 177.300 -0.137 0.000 1.239 39 P CA -0.581 62.452 63.100 -0.113 0.000 0.789 39 P CB 0.867 32.513 31.700 -0.090 0.000 0.933 40 V N 1.007 120.841 119.914 -0.134 0.000 2.540 40 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 40 V C -0.383 175.625 176.094 -0.143 0.000 1.035 40 V CA -0.822 61.395 62.300 -0.138 0.000 0.873 40 V CB 1.623 33.383 31.823 -0.104 0.000 0.992 40 V HN 0.306 nan 8.190 nan 0.000 0.428 41 I N 6.561 127.025 120.570 -0.177 0.000 2.404 41 I HA 0.663 4.833 4.170 -0.000 0.000 0.293 41 I C 0.076 176.085 176.117 -0.179 0.000 0.992 41 I CA -0.467 60.710 61.300 -0.206 0.000 1.149 41 I CB 1.745 39.549 38.000 -0.326 0.000 1.315 41 I HN 0.869 nan 8.210 nan 0.000 0.446 42 M N 4.195 123.713 119.600 -0.137 0.000 2.618 42 M HA 0.749 5.229 4.480 -0.000 0.000 0.281 42 M C -0.530 175.733 176.300 -0.062 0.000 1.267 42 M CA -0.723 54.521 55.300 -0.094 0.000 0.845 42 M CB 1.902 34.488 32.600 -0.024 0.000 1.732 42 M HN 0.453 nan 8.290 nan 0.000 0.461 43 G N 0.301 109.089 108.800 -0.020 0.000 2.547 43 G HA2 0.398 4.358 3.960 -0.000 0.000 0.291 43 G HA3 0.398 4.358 3.960 -0.000 0.000 0.291 43 G C 0.138 175.079 174.900 0.068 0.000 1.211 43 G CA -0.666 44.458 45.100 0.039 0.000 0.950 43 G HN 0.965 nan 8.290 nan 0.000 0.504 44 R N -1.274 119.264 120.500 0.063 0.000 2.115 44 R HA -0.090 4.249 4.340 -0.000 0.000 0.230 44 R C 2.032 178.303 176.300 -0.049 0.000 1.111 44 R CA 1.248 57.371 56.100 0.038 0.000 0.976 44 R CB -0.255 30.010 30.300 -0.059 0.000 0.870 44 R HN 0.728 nan 8.270 nan 0.000 0.445 45 H N -1.084 118.067 119.070 0.135 0.000 2.395 45 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 45 H C 1.855 177.216 175.328 0.055 0.000 1.070 45 H CA 1.714 57.811 56.048 0.083 0.000 1.356 45 H CB -0.013 29.780 29.762 0.051 0.000 1.401 45 H HN 0.212 nan 8.280 nan 0.000 0.524 46 T N 1.510 116.149 114.554 0.141 0.000 2.777 46 T HA -0.156 4.193 4.350 -0.000 0.000 0.266 46 T C 1.787 176.537 174.700 0.083 0.000 1.040 46 T CA 0.927 63.071 62.100 0.074 0.000 1.141 46 T CB -0.352 68.542 68.868 0.043 0.000 0.868 46 T HN 0.564 nan 8.240 nan 0.000 0.444 47 W N 2.272 123.535 121.300 -0.061 0.000 2.335 47 W HA -0.183 4.477 4.660 -0.000 0.000 0.311 47 W C 1.687 178.183 176.519 -0.038 0.000 1.213 47 W CA 1.398 58.697 57.345 -0.076 0.000 1.274 47 W CB -0.256 29.129 29.460 -0.125 0.000 1.148 47 W HN 0.370 nan 8.180 nan 0.000 0.498 48 E N 0.231 120.276 120.200 -0.257 0.000 2.204 48 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 48 E C 2.318 178.757 176.600 -0.267 0.000 0.990 48 E CA 1.663 57.857 56.400 -0.344 0.000 0.821 48 E CB -0.215 29.425 29.700 -0.099 0.000 0.750 48 E HN 0.128 nan 8.360 nan 0.000 0.477 49 S N 0.305 115.908 115.700 -0.161 0.000 2.414 49 S HA -0.012 4.458 4.470 -0.000 0.000 0.227 49 S C 1.907 176.404 174.600 -0.172 0.000 1.022 49 S CA 0.457 58.580 58.200 -0.128 0.000 0.958 49 S CB 0.055 63.214 63.200 -0.069 0.000 0.797 49 S HN 0.189 nan 8.310 nan 0.000 0.493 50 I N 0.643 121.086 120.570 -0.211 0.000 2.353 50 I HA 0.002 4.172 4.170 -0.000 0.000 0.248 50 I C 2.185 178.145 176.117 -0.262 0.000 1.119 50 I CA 0.985 62.167 61.300 -0.198 0.000 1.417 50 I CB -0.374 37.548 38.000 -0.130 0.000 1.078 50 I HN 0.480 nan 8.210 nan 0.000 0.421 51 G N 1.205 109.738 108.800 -0.446 0.000 2.268 51 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.240 51 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.240 51 G C 0.441 175.074 174.900 -0.446 0.000 1.010 51 G CA 0.382 45.228 45.100 -0.422 0.000 0.618 51 G HN 0.525 nan 8.290 nan 0.000 0.516 52 R N -1.075 119.192 120.500 -0.389 0.000 2.747 52 R HA 0.668 5.008 4.340 -0.000 0.000 0.272 52 R C -3.457 172.870 176.300 0.045 0.000 1.032 52 R CA -1.837 54.163 56.100 -0.166 0.000 0.896 52 R CB 0.185 30.456 30.300 -0.048 0.000 1.253 52 R HN 0.070 nan 8.270 nan 0.000 0.461 53 P HA 0.155 nan 4.420 nan 0.000 0.275 53 P C -0.633 176.751 177.300 0.140 0.000 1.227 53 P CA -0.281 62.996 63.100 0.295 0.000 0.781 53 P CB 0.505 32.322 31.700 0.196 0.000 0.906 54 L N 5.570 126.866 121.223 0.122 0.000 2.367 54 L HA 0.254 4.594 4.340 -0.000 0.000 0.275 54 L C -1.753 175.141 176.870 0.039 0.000 1.129 54 L CA -1.778 53.111 54.840 0.082 0.000 0.839 54 L CB 0.242 42.365 42.059 0.107 0.000 1.133 54 L HN 0.232 nan 8.230 nan 0.000 0.453 55 P HA 0.092 nan 4.420 nan 0.000 0.271 55 P C 0.603 177.892 177.300 -0.019 0.000 1.218 55 P CA 0.121 63.223 63.100 0.004 0.000 0.780 55 P CB 0.999 32.700 31.700 0.003 0.000 0.901 56 G N 1.552 110.336 108.800 -0.025 0.000 2.179 56 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 56 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 56 G C 0.115 174.977 174.900 -0.063 0.000 1.010 56 G CA 0.061 45.135 45.100 -0.043 0.000 0.736 56 G HN 0.670 nan 8.290 nan 0.000 0.513 57 R N -1.113 119.351 120.500 -0.060 0.000 2.774 57 R HA 0.561 4.900 4.340 -0.000 0.000 0.272 57 R C -0.347 175.911 176.300 -0.069 0.000 1.000 57 R CA -0.960 55.093 56.100 -0.079 0.000 0.906 57 R CB 1.405 31.650 30.300 -0.091 0.000 1.227 57 R HN 0.140 nan 8.270 nan 0.000 0.468 58 K N 1.732 122.083 120.400 -0.082 0.000 2.262 58 K HA 0.220 4.540 4.320 -0.000 0.000 0.282 58 K C -0.843 175.691 176.600 -0.110 0.000 1.066 58 K CA -0.228 56.007 56.287 -0.087 0.000 0.901 58 K CB 0.538 32.989 32.500 -0.083 0.000 1.089 58 K HN 0.471 nan 8.250 nan 0.000 0.476 59 N N 5.953 124.576 118.700 -0.128 0.000 2.414 59 N HA 0.194 4.934 4.740 -0.000 0.000 0.256 59 N C -0.735 174.608 175.510 -0.278 0.000 1.029 59 N CA -0.201 52.743 53.050 -0.177 0.000 0.948 59 N CB 0.952 39.337 38.487 -0.170 0.000 1.102 59 N HN 0.444 nan 8.380 nan 0.000 0.496 60 I N 3.468 123.881 120.570 -0.262 0.000 2.406 60 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 60 I C -0.653 175.252 176.117 -0.355 0.000 0.999 60 I CA -0.853 60.272 61.300 -0.291 0.000 1.124 60 I CB 1.466 39.363 38.000 -0.171 0.000 1.289 60 I HN 0.210 nan 8.210 nan 0.000 0.441 61 I N 7.075 127.327 120.570 -0.530 0.000 2.362 61 I HA 0.278 4.447 4.170 -0.000 0.000 0.289 61 I C -0.357 175.630 176.117 -0.216 0.000 0.994 61 I CA -1.043 59.946 61.300 -0.519 0.000 1.158 61 I CB 1.329 38.659 38.000 -1.116 0.000 1.315 61 I HN 0.325 nan 8.210 nan 0.000 0.451 62 L N 6.509 127.690 121.223 -0.071 0.000 2.261 62 L HA 0.681 5.021 4.340 -0.000 0.000 0.289 62 L C -0.051 176.873 176.870 0.090 0.000 1.059 62 L CA 0.645 55.513 54.840 0.047 0.000 0.816 62 L CB 0.556 42.679 42.059 0.106 0.000 1.191 62 L HN 0.662 nan 8.230 nan 0.000 0.431 63 S N 2.322 118.105 115.700 0.137 0.000 2.537 63 S HA 0.388 4.858 4.470 -0.000 0.000 0.271 63 S C 0.435 175.106 174.600 0.119 0.000 1.148 63 S CA -0.286 58.006 58.200 0.154 0.000 0.868 63 S CB 1.807 65.160 63.200 0.255 0.000 1.115 63 S HN 0.585 nan 8.310 nan 0.000 0.461 64 S N 1.407 117.160 115.700 0.088 0.000 2.470 64 S HA 0.132 4.601 4.470 -0.000 0.000 0.225 64 S C 0.539 175.158 174.600 0.031 0.000 1.006 64 S CA 0.728 58.962 58.200 0.056 0.000 0.934 64 S CB -0.075 63.156 63.200 0.051 0.000 0.778 64 S HN 0.659 nan 8.310 nan 0.000 0.517 65 Q N 1.168 120.985 119.800 0.028 0.000 2.237 65 Q HA 0.392 4.732 4.340 -0.000 0.000 0.219 65 Q C -2.515 173.425 176.000 -0.099 0.000 0.999 65 Q CA -1.659 54.127 55.803 -0.029 0.000 0.959 65 Q CB -0.131 28.589 28.738 -0.030 0.000 1.173 65 Q HN 0.067 nan 8.270 nan 0.000 0.527 66 P HA 0.219 nan 4.420 nan 0.000 0.284 66 P C -0.621 176.285 177.300 -0.656 0.000 1.253 66 P CA -0.431 62.483 63.100 -0.310 0.000 0.800 66 P CB 0.871 32.441 31.700 -0.216 0.000 0.961 67 G N 0.453 108.603 108.800 -1.082 0.000 2.483 67 G HA2 0.328 4.288 3.960 -0.000 0.000 0.248 67 G HA3 0.328 4.288 3.960 -0.000 0.000 0.248 67 G C 0.798 175.040 174.900 -1.096 0.000 1.248 67 G CA -0.129 43.629 45.100 -2.238 0.000 0.838 67 G HN 0.549 nan 8.290 nan 0.000 0.566 68 T N -2.060 111.997 114.554 -0.830 0.000 3.044 68 T HA 0.216 4.566 4.350 -0.000 0.000 0.260 68 T C 0.154 174.925 174.700 0.119 0.000 1.019 68 T CA -0.004 61.987 62.100 -0.182 0.000 0.921 68 T CB 0.409 69.262 68.868 -0.025 0.000 1.053 68 T HN 0.410 nan 8.240 nan 0.000 0.533 69 D N 0.441 121.027 120.400 0.310 0.000 2.788 69 D HA 0.216 4.856 4.640 -0.000 0.000 0.247 69 D C -0.537 175.957 176.300 0.323 0.000 1.236 69 D CA -0.311 53.906 54.000 0.362 0.000 0.898 69 D CB 2.235 43.324 40.800 0.482 0.000 1.401 69 D HN -0.098 nan 8.370 nan 0.000 0.549 70 D N 2.142 122.649 120.400 0.177 0.000 2.363 70 D HA -0.014 4.625 4.640 -0.000 0.000 0.220 70 D C 1.376 177.729 176.300 0.088 0.000 0.994 70 D CA 0.470 54.543 54.000 0.122 0.000 0.890 70 D CB 0.454 41.298 40.800 0.073 0.000 0.906 70 D HN 0.391 nan 8.370 nan 0.000 0.530 71 R N 0.199 120.749 120.500 0.083 0.000 2.297 71 R HA 0.089 4.429 4.340 -0.000 0.000 0.197 71 R C 0.963 177.234 176.300 -0.049 0.000 0.943 71 R CA 0.119 56.240 56.100 0.035 0.000 1.038 71 R CB 0.529 30.873 30.300 0.073 0.000 0.957 71 R HN 0.077 nan 8.270 nan 0.000 0.484 72 V N -3.466 116.371 119.914 -0.129 0.000 3.181 72 V HA 0.549 4.669 4.120 -0.000 0.000 0.314 72 V C -0.230 175.676 176.094 -0.314 0.000 1.173 72 V CA -0.958 61.142 62.300 -0.334 0.000 1.052 72 V CB 2.085 33.464 31.823 -0.741 0.000 1.123 72 V HN -0.199 nan 8.190 nan 0.000 0.454 73 T N 1.435 115.748 114.554 -0.402 0.000 2.771 73 T HA 0.533 4.883 4.350 -0.000 0.000 0.281 73 T C -1.229 173.220 174.700 -0.418 0.000 0.982 73 T CA 0.264 62.213 62.100 -0.252 0.000 0.978 73 T CB 0.642 69.416 68.868 -0.158 0.000 0.930 73 T HN 0.667 nan 8.240 nan 0.000 0.447 74 W N 3.469 124.685 121.300 -0.141 0.000 2.433 74 W HA 0.606 5.266 4.660 -0.000 0.000 0.315 74 W C -0.129 176.343 176.519 -0.080 0.000 1.087 74 W CA -0.737 56.528 57.345 -0.134 0.000 1.205 74 W CB 0.934 30.315 29.460 -0.132 0.000 1.288 74 W HN 0.526 nan 8.180 nan 0.000 0.504 75 V N 0.092 120.084 119.914 0.130 0.000 3.040 75 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 75 V C 0.054 176.207 176.094 0.099 0.000 1.115 75 V CA -1.356 60.997 62.300 0.088 0.000 0.998 75 V CB 2.557 34.408 31.823 0.046 0.000 1.042 75 V HN 0.637 nan 8.190 nan 0.000 0.433 76 K N 0.925 121.369 120.400 0.072 0.000 2.402 76 K HA 0.351 4.671 4.320 -0.000 0.000 0.204 76 K C 0.325 176.952 176.600 0.046 0.000 1.056 76 K CA 0.680 57.004 56.287 0.062 0.000 1.069 76 K CB 1.056 33.584 32.500 0.046 0.000 0.888 76 K HN 0.971 nan 8.250 nan 0.000 0.546 77 S N -1.641 114.084 115.700 0.042 0.000 2.579 77 S HA 0.270 4.740 4.470 -0.000 0.000 0.272 77 S C 0.998 175.610 174.600 0.019 0.000 1.141 77 S CA -0.869 57.342 58.200 0.018 0.000 0.843 77 S CB 1.799 65.001 63.200 0.002 0.000 1.122 77 S HN -0.210 nan 8.310 nan 0.000 0.468 78 V N 1.298 121.184 119.914 -0.048 0.000 2.343 78 V HA -0.156 3.963 4.120 -0.000 0.000 0.247 78 V C 2.056 178.123 176.094 -0.046 0.000 1.051 78 V CA 2.411 64.628 62.300 -0.138 0.000 1.036 78 V CB -0.921 30.660 31.823 -0.403 0.000 0.654 78 V HN 0.910 nan 8.190 nan 0.000 0.451 79 D N -0.328 120.045 120.400 -0.045 0.000 2.123 79 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 79 D C 2.240 178.553 176.300 0.020 0.000 0.992 79 D CA 1.298 55.291 54.000 -0.012 0.000 0.833 79 D CB -0.142 40.647 40.800 -0.018 0.000 0.954 79 D HN 0.535 nan 8.370 nan 0.000 0.455 80 E N 0.099 120.314 120.200 0.025 0.000 2.072 80 E HA -0.073 4.276 4.350 -0.000 0.000 0.191 80 E C 2.078 178.707 176.600 0.048 0.000 0.985 80 E CA 0.787 57.206 56.400 0.032 0.000 0.801 80 E CB 0.021 29.740 29.700 0.033 0.000 0.750 80 E HN 0.185 nan 8.360 nan 0.000 0.452 81 A N 1.171 124.041 122.820 0.082 0.000 1.877 81 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 81 A C 2.140 179.790 177.584 0.110 0.000 1.186 81 A CA 1.177 53.282 52.037 0.113 0.000 0.620 81 A CB -0.642 18.506 19.000 0.247 0.000 0.822 81 A HN 0.177 nan 8.150 nan 0.000 0.443 82 I N -0.278 120.376 120.570 0.140 0.000 2.226 82 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 82 I C 2.931 179.082 176.117 0.058 0.000 1.100 82 I CA 1.078 62.448 61.300 0.116 0.000 1.374 82 I CB -0.358 37.712 38.000 0.118 0.000 1.057 82 I HN 0.377 nan 8.210 nan 0.000 0.413 83 A N 0.731 123.576 122.820 0.043 0.000 1.969 83 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 83 A C 2.493 180.086 177.584 0.014 0.000 1.169 83 A CA 1.564 53.615 52.037 0.024 0.000 0.635 83 A CB -0.663 18.348 19.000 0.019 0.000 0.810 83 A HN 0.428 nan 8.150 nan 0.000 0.445 84 A N -1.393 121.435 122.820 0.014 0.000 2.125 84 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 84 A C 2.000 179.576 177.584 -0.014 0.000 1.156 84 A CA 1.478 53.512 52.037 -0.004 0.000 0.671 84 A CB -0.992 18.001 19.000 -0.013 0.000 0.794 84 A HN 0.596 nan 8.150 nan 0.000 0.459 85 C N -1.926 117.370 119.300 -0.006 0.000 2.563 85 C HA 0.446 4.906 4.460 -0.000 0.000 0.268 85 C C 1.980 176.961 174.990 -0.014 0.000 1.365 85 C CA 0.136 59.144 59.018 -0.017 0.000 1.754 85 C CB -1.395 26.340 27.740 -0.009 0.000 1.932 85 C HN 1.017 nan 8.230 nan 0.000 0.536 86 G N 1.005 109.803 108.800 -0.004 0.000 2.528 86 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.262 86 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.262 86 G C -0.723 174.176 174.900 -0.002 0.000 1.200 86 G CA 0.374 45.472 45.100 -0.004 0.000 0.951 86 G HN 0.421 nan 8.290 nan 0.000 0.566 87 D N 1.088 121.484 120.400 -0.006 0.000 2.781 87 D HA 0.476 5.116 4.640 -0.000 0.000 0.254 87 D C 0.509 176.803 176.300 -0.010 0.000 1.213 87 D CA 0.590 54.587 54.000 -0.005 0.000 0.994 87 D CB 0.766 41.563 40.800 -0.005 0.000 1.019 87 D HN 0.854 nan 8.370 nan 0.000 0.514 88 V N -0.972 118.936 119.914 -0.011 0.000 2.919 88 V HA 0.614 4.734 4.120 -0.000 0.000 0.316 88 V C -1.648 174.440 176.094 -0.011 0.000 1.077 88 V CA -1.549 60.740 62.300 -0.018 0.000 0.977 88 V CB 1.666 33.471 31.823 -0.030 0.000 1.039 88 V HN -0.038 nan 8.190 nan 0.000 0.441 89 P HA 0.089 nan 4.420 nan 0.000 0.219 89 P C 0.125 177.424 177.300 -0.001 0.000 1.150 89 P CA 1.015 64.111 63.100 -0.007 0.000 0.814 89 P CB 0.353 32.045 31.700 -0.012 0.000 0.787 90 E N -0.482 119.709 120.200 -0.016 0.000 2.290 90 E HA 0.439 4.789 4.350 -0.000 0.000 0.274 90 E C -1.302 175.276 176.600 -0.036 0.000 0.889 90 E CA -0.635 55.759 56.400 -0.009 0.000 0.760 90 E CB 1.566 31.262 29.700 -0.006 0.000 1.206 90 E HN -0.119 nan 8.360 nan 0.000 0.419 91 I N 4.074 124.632 120.570 -0.021 0.000 2.412 91 I HA 0.340 4.509 4.170 -0.000 0.000 0.296 91 I C -0.282 175.787 176.117 -0.080 0.000 0.987 91 I CA -0.919 60.348 61.300 -0.055 0.000 1.180 91 I CB 1.469 39.454 38.000 -0.026 0.000 1.340 91 I HN 0.417 nan 8.210 nan 0.000 0.455 92 M N 6.253 125.770 119.600 -0.137 0.000 2.268 92 M HA 0.414 4.894 4.480 -0.000 0.000 0.344 92 M C -0.700 175.501 176.300 -0.165 0.000 1.106 92 M CA -0.807 54.400 55.300 -0.154 0.000 1.010 92 M CB 1.541 33.993 32.600 -0.247 0.000 1.649 92 M HN 0.131 nan 8.290 nan 0.000 0.443 93 V N 5.453 125.293 119.914 -0.122 0.000 2.370 93 V HA 0.378 4.498 4.120 -0.000 0.000 0.283 93 V C 0.961 177.087 176.094 0.053 0.000 1.023 93 V CA -0.384 61.811 62.300 -0.174 0.000 0.857 93 V CB 1.309 32.983 31.823 -0.250 0.000 0.985 93 V HN 0.888 nan 8.190 nan 0.000 0.443 94 I N 1.809 122.392 120.570 0.021 0.000 3.974 94 I HA 0.786 4.956 4.170 -0.000 0.000 0.334 94 I C 0.672 176.811 176.117 0.037 0.000 1.437 94 I CA 0.076 61.488 61.300 0.187 0.000 1.113 94 I CB 0.239 38.404 38.000 0.275 0.000 1.063 94 I HN 0.752 nan 8.210 nan 0.000 0.400 95 G N 0.292 108.844 108.800 -0.412 0.000 2.440 95 G HA2 0.216 4.176 3.960 -0.000 0.000 0.684 95 G HA3 0.216 4.176 3.960 -0.000 0.000 0.684 95 G C -0.311 174.369 174.900 -0.367 0.000 1.309 95 G CA -0.592 44.041 45.100 -0.778 0.000 0.931 95 G HN 0.535 nan 8.290 nan 0.000 0.612 96 G N -0.875 107.761 108.800 -0.272 0.000 2.695 96 G HA2 0.652 4.612 3.960 -0.000 0.000 0.213 96 G HA3 0.652 4.612 3.960 -0.000 0.000 0.213 96 G C 1.647 176.372 174.900 -0.293 0.000 1.406 96 G CA 0.916 45.853 45.100 -0.271 0.000 1.049 96 G HN 1.944 nan 8.290 nan 0.000 0.573 97 G N -0.046 108.773 108.800 0.031 0.000 2.649 97 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.220 97 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.220 97 G C 1.872 176.833 174.900 0.102 0.000 1.189 97 G CA 1.142 46.337 45.100 0.158 0.000 0.777 97 G HN 0.386 nan 8.290 nan 0.000 0.602 98 R N -0.119 120.418 120.500 0.061 0.000 2.096 98 R HA -0.007 4.333 4.340 -0.000 0.000 0.235 98 R C 2.774 179.123 176.300 0.082 0.000 1.127 98 R CA 1.025 57.166 56.100 0.068 0.000 0.968 98 R CB -1.036 29.303 30.300 0.066 0.000 0.861 98 R HN 0.397 nan 8.270 nan 0.000 0.440 99 V N 0.239 120.178 119.914 0.040 0.000 2.427 99 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 99 V C 1.952 178.162 176.094 0.195 0.000 1.051 99 V CA 1.428 63.796 62.300 0.113 0.000 1.048 99 V CB -0.613 31.185 31.823 -0.042 0.000 0.666 99 V HN 0.150 nan 8.190 nan 0.000 0.456 100 Y N 0.946 121.312 120.300 0.111 0.000 2.181 100 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 100 Y C 2.558 178.462 175.900 0.007 0.000 1.146 100 Y CA 1.199 59.319 58.100 0.032 0.000 1.164 100 Y CB -0.659 37.700 38.460 -0.167 0.000 0.982 100 Y HN 0.349 nan 8.280 nan 0.000 0.515 101 E N -0.096 120.194 120.200 0.151 0.000 2.085 101 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 101 E C 2.033 178.691 176.600 0.097 0.000 0.994 101 E CA 1.469 57.918 56.400 0.082 0.000 0.801 101 E CB -0.248 29.491 29.700 0.066 0.000 0.743 101 E HN 0.637 nan 8.360 nan 0.000 0.453 102 Q N -0.551 119.317 119.800 0.114 0.000 2.167 102 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 102 Q C 1.564 177.550 176.000 -0.024 0.000 0.970 102 Q CA 1.004 56.817 55.803 0.018 0.000 0.855 102 Q CB 0.020 28.731 28.738 -0.045 0.000 0.911 102 Q HN 0.270 nan 8.270 nan 0.000 0.438 103 F N -0.471 119.522 119.950 0.071 0.000 2.754 103 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 103 F C 1.688 177.555 175.800 0.111 0.000 1.122 103 F CA -0.167 57.886 58.000 0.089 0.000 1.400 103 F CB 0.125 39.187 39.000 0.103 0.000 1.117 103 F HN 0.041 nan 8.300 nan 0.000 0.587 104 L N 1.921 123.302 121.223 0.264 0.000 2.013 104 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 104 L C -0.668 176.342 176.870 0.233 0.000 1.073 104 L CA 2.354 57.326 54.840 0.219 0.000 0.753 104 L CB -1.740 40.396 42.059 0.128 0.000 0.890 104 L HN -0.080 nan 8.230 nan 0.000 0.432 105 P HA -0.169 nan 4.420 nan 0.000 0.219 105 P C 0.929 178.307 177.300 0.130 0.000 1.146 105 P CA 1.663 64.844 63.100 0.134 0.000 0.808 105 P CB -0.062 31.685 31.700 0.078 0.000 0.779 106 K N -1.447 119.043 120.400 0.151 0.000 2.367 106 K HA 0.313 4.633 4.320 -0.000 0.000 0.194 106 K C 0.817 177.534 176.600 0.194 0.000 1.027 106 K CA -0.183 56.193 56.287 0.148 0.000 1.075 106 K CB 0.345 32.928 32.500 0.138 0.000 0.845 106 K HN 0.022 nan 8.250 nan 0.000 0.529 107 A N 1.198 124.171 122.820 0.256 0.000 2.354 107 A HA 0.136 4.456 4.320 -0.000 0.000 0.269 107 A C 0.568 178.341 177.584 0.316 0.000 1.109 107 A CA -0.295 51.916 52.037 0.290 0.000 0.800 107 A CB 0.620 19.820 19.000 0.332 0.000 1.045 107 A HN 0.018 nan 8.150 nan 0.000 0.489 108 Q N 0.153 120.110 119.800 0.262 0.000 2.317 108 Q HA 0.206 4.546 4.340 -0.000 0.000 0.220 108 Q C 0.095 176.292 176.000 0.329 0.000 0.873 108 Q CA 0.831 56.760 55.803 0.210 0.000 0.936 108 Q CB 0.535 29.342 28.738 0.116 0.000 1.105 108 Q HN 0.767 nan 8.270 nan 0.000 0.520 109 K N -0.017 120.590 120.400 0.345 0.000 2.527 109 K HA 0.553 4.873 4.320 -0.000 0.000 0.260 109 K C -1.597 175.074 176.600 0.118 0.000 0.937 109 K CA -0.428 56.004 56.287 0.241 0.000 0.826 109 K CB 1.428 33.979 32.500 0.086 0.000 1.359 109 K HN -0.069 nan 8.250 nan 0.000 0.434 110 L N 3.653 124.832 121.223 -0.074 0.000 2.410 110 L HA 0.488 4.828 4.340 -0.000 0.000 0.270 110 L C -1.473 175.305 176.870 -0.152 0.000 0.983 110 L CA -1.017 53.731 54.840 -0.154 0.000 0.822 110 L CB 1.609 43.372 42.059 -0.493 0.000 1.285 110 L HN 0.628 nan 8.230 nan 0.000 0.409 111 Y N 3.735 124.022 120.300 -0.023 0.000 2.345 111 Y HA 0.585 5.135 4.550 -0.000 0.000 0.331 111 Y C -0.230 175.726 175.900 0.093 0.000 0.959 111 Y CA -0.458 57.728 58.100 0.143 0.000 1.204 111 Y CB 1.534 40.071 38.460 0.127 0.000 1.135 111 Y HN 0.314 nan 8.280 nan 0.000 0.477 112 L N 2.830 124.142 121.223 0.149 0.000 2.342 112 L HA 0.693 5.032 4.340 -0.000 0.000 0.271 112 L C -0.354 176.447 176.870 -0.115 0.000 1.008 112 L CA -0.789 53.964 54.840 -0.144 0.000 0.818 112 L CB 2.335 44.094 42.059 -0.500 0.000 1.296 112 L HN 0.464 nan 8.230 nan 0.000 0.427 113 T N 0.747 115.194 114.554 -0.179 0.000 2.842 113 T HA 0.347 4.697 4.350 -0.000 0.000 0.308 113 T C -0.496 174.033 174.700 -0.285 0.000 1.041 113 T CA -0.555 61.468 62.100 -0.128 0.000 0.964 113 T CB 0.087 68.979 68.868 0.040 0.000 0.972 113 T HN 0.308 nan 8.240 nan 0.000 0.460 114 H N 3.599 122.632 119.070 -0.062 0.000 2.668 114 H HA 0.377 4.933 4.556 -0.000 0.000 0.303 114 H C -0.021 175.249 175.328 -0.098 0.000 1.074 114 H CA -0.220 55.787 56.048 -0.068 0.000 1.406 114 H CB 0.881 30.622 29.762 -0.036 0.000 1.442 114 H HN 0.485 nan 8.280 nan 0.000 0.482 115 I N 2.481 123.015 120.570 -0.060 0.000 2.377 115 I HA -0.010 4.160 4.170 -0.000 0.000 0.293 115 I C 0.464 176.501 176.117 -0.134 0.000 0.987 115 I CA -0.684 60.500 61.300 -0.194 0.000 1.185 115 I CB 1.531 39.202 38.000 -0.549 0.000 1.341 115 I HN 0.449 nan 8.210 nan 0.000 0.455 116 D N 6.418 126.785 120.400 -0.055 0.000 2.483 116 D HA 0.528 5.168 4.640 -0.000 0.000 0.220 116 D C -0.758 175.567 176.300 0.041 0.000 1.173 116 D CA 0.115 54.127 54.000 0.020 0.000 0.964 116 D CB 0.328 41.178 40.800 0.084 0.000 1.046 116 D HN 0.620 nan 8.370 nan 0.000 0.517 117 A N 3.494 126.308 122.820 -0.010 0.000 2.513 117 A HA 0.402 4.722 4.320 -0.000 0.000 0.296 117 A C -0.605 177.033 177.584 0.089 0.000 1.052 117 A CA -0.824 51.247 52.037 0.057 0.000 0.714 117 A CB 1.239 20.165 19.000 -0.124 0.000 1.279 117 A HN 0.338 nan 8.150 nan 0.000 0.397 118 E N 1.288 121.559 120.200 0.119 0.000 2.115 118 E HA 0.486 4.836 4.350 -0.000 0.000 0.282 118 E C -0.448 176.220 176.600 0.113 0.000 0.987 118 E CA -0.346 56.116 56.400 0.103 0.000 0.797 118 E CB 1.655 31.405 29.700 0.084 0.000 1.086 118 E HN 0.777 nan 8.360 nan 0.000 0.397 119 V N 0.067 120.045 119.914 0.107 0.000 3.159 119 V HA 0.432 4.551 4.120 -0.000 0.000 0.308 119 V C -0.385 175.748 176.094 0.064 0.000 1.190 119 V CA -1.175 61.174 62.300 0.082 0.000 1.037 119 V CB 2.057 33.926 31.823 0.076 0.000 1.060 119 V HN 0.577 nan 8.190 nan 0.000 0.437 120 E N 1.043 121.268 120.200 0.042 0.000 2.152 120 E HA 0.559 4.909 4.350 -0.000 0.000 0.285 120 E C 0.156 176.771 176.600 0.026 0.000 1.043 120 E CA 0.037 56.466 56.400 0.048 0.000 0.839 120 E CB 1.060 30.781 29.700 0.035 0.000 1.069 120 E HN 1.127 nan 8.360 nan 0.000 0.399 121 G N 2.876 111.700 108.800 0.040 0.000 2.461 121 G HA2 0.048 4.008 3.960 -0.000 0.000 0.329 121 G HA3 0.048 4.008 3.960 -0.000 0.000 0.329 121 G C 0.173 175.071 174.900 -0.002 0.000 1.170 121 G CA -0.364 44.700 45.100 -0.061 0.000 0.935 121 G HN 0.624 nan 8.290 nan 0.000 0.492 122 D N -1.194 119.174 120.400 -0.053 0.000 2.414 122 D HA 0.045 4.685 4.640 -0.000 0.000 0.237 122 D C 1.428 177.757 176.300 0.048 0.000 0.975 122 D CA 1.294 55.300 54.000 0.010 0.000 0.917 122 D CB 0.282 41.073 40.800 -0.015 0.000 1.061 122 D HN 0.496 nan 8.370 nan 0.000 0.480 123 T N -1.858 112.673 114.554 -0.038 0.000 2.908 123 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 123 T C -0.457 174.171 174.700 -0.120 0.000 1.034 123 T CA -0.891 61.238 62.100 0.047 0.000 1.010 123 T CB 1.945 70.859 68.868 0.076 0.000 1.068 123 T HN 0.094 nan 8.240 nan 0.000 0.481 124 H N 0.193 119.350 119.070 0.144 0.000 2.928 124 H HA 0.412 4.967 4.556 -0.000 0.000 0.371 124 H C -1.210 174.259 175.328 0.235 0.000 1.186 124 H CA -0.673 55.484 56.048 0.183 0.000 1.134 124 H CB 2.049 31.892 29.762 0.136 0.000 1.824 124 H HN 0.626 nan 8.280 nan 0.000 0.554 125 F N 3.094 123.178 119.950 0.224 0.000 2.459 125 F HA 0.197 4.724 4.527 -0.000 0.000 0.346 125 F C -1.941 173.967 175.800 0.180 0.000 1.128 125 F CA -1.610 56.478 58.000 0.147 0.000 1.268 125 F CB 0.583 39.602 39.000 0.032 0.000 1.161 125 F HN 0.284 nan 8.300 nan 0.000 0.583 126 P HA -0.007 nan 4.420 nan 0.000 0.269 126 P C -1.079 176.296 177.300 0.125 0.000 1.215 126 P CA -0.101 62.950 63.100 -0.082 0.000 0.780 126 P CB 0.432 32.016 31.700 -0.193 0.000 0.898 127 D N 1.115 121.591 120.400 0.127 0.000 2.425 127 D HA 0.072 4.712 4.640 -0.000 0.000 0.247 127 D C -0.617 175.812 176.300 0.215 0.000 1.147 127 D CA 0.413 54.495 54.000 0.138 0.000 0.879 127 D CB -0.070 40.769 40.800 0.064 0.000 1.179 127 D HN 0.221 nan 8.370 nan 0.000 0.456 128 Y N -0.601 119.783 120.300 0.140 0.000 2.485 128 Y HA 0.486 5.036 4.550 -0.000 0.000 0.345 128 Y C -0.151 175.869 175.900 0.201 0.000 0.998 128 Y CA -1.429 56.773 58.100 0.170 0.000 1.059 128 Y CB 0.710 39.199 38.460 0.048 0.000 1.234 128 Y HN 0.068 nan 8.280 nan 0.000 0.461 129 E N 4.012 124.451 120.200 0.398 0.000 2.052 129 E HA 0.241 4.591 4.350 -0.000 0.000 0.283 129 E C -2.094 174.752 176.600 0.410 0.000 1.071 129 E CA -2.162 54.401 56.400 0.272 0.000 0.851 129 E CB 0.829 30.660 29.700 0.219 0.000 1.066 129 E HN 0.687 nan 8.360 nan 0.000 0.396 130 P HA -0.086 nan 4.420 nan 0.000 0.226 130 P C 0.818 178.275 177.300 0.261 0.000 1.146 130 P CA 1.680 64.944 63.100 0.273 0.000 0.773 130 P CB 0.007 31.761 31.700 0.089 0.000 0.772 131 D N -0.274 120.244 120.400 0.196 0.000 2.305 131 D HA -0.075 4.565 4.640 -0.000 0.000 0.206 131 D C 1.267 177.626 176.300 0.098 0.000 0.974 131 D CA 0.492 54.565 54.000 0.122 0.000 0.871 131 D CB -0.608 40.235 40.800 0.072 0.000 0.947 131 D HN 0.097 nan 8.370 nan 0.000 0.516 132 D N -1.322 119.153 120.400 0.126 0.000 2.349 132 D HA 0.142 4.782 4.640 -0.000 0.000 0.215 132 D C -0.428 175.656 176.300 -0.360 0.000 1.016 132 D CA -0.028 53.904 54.000 -0.113 0.000 0.870 132 D CB 0.052 40.743 40.800 -0.182 0.000 0.917 132 D HN 0.649 nan 8.370 nan 0.000 0.524 133 W N 1.139 122.513 121.300 0.123 0.000 2.666 133 W HA 0.372 5.032 4.660 -0.000 0.000 0.334 133 W C 0.196 176.771 176.519 0.093 0.000 1.051 133 W CA -0.975 56.439 57.345 0.115 0.000 1.224 133 W CB 1.395 30.956 29.460 0.168 0.000 1.405 133 W HN -0.335 nan 8.180 nan 0.000 0.513 134 E N 1.838 122.210 120.200 0.287 0.000 2.113 134 E HA 0.298 4.648 4.350 -0.000 0.000 0.273 134 E C -0.541 176.178 176.600 0.199 0.000 0.924 134 E CA -0.401 56.111 56.400 0.187 0.000 0.764 134 E CB 1.290 31.055 29.700 0.108 0.000 1.104 134 E HN 0.265 nan 8.360 nan 0.000 0.406 135 S N 3.397 119.198 115.700 0.168 0.000 2.481 135 S HA 0.095 4.565 4.470 -0.000 0.000 0.276 135 S C 0.665 175.346 174.600 0.135 0.000 1.247 135 S CA -0.445 57.846 58.200 0.151 0.000 1.053 135 S CB 0.563 63.835 63.200 0.121 0.000 0.925 135 S HN 0.507 nan 8.310 nan 0.000 0.491 136 V N 3.428 123.437 119.914 0.157 0.000 3.528 136 V HA 0.598 4.718 4.120 -0.000 0.000 0.294 136 V C -0.254 175.996 176.094 0.260 0.000 1.404 136 V CA -0.367 62.029 62.300 0.161 0.000 1.065 136 V CB -0.977 30.925 31.823 0.131 0.000 0.904 136 V HN 0.720 nan 8.190 nan 0.000 0.435 137 F N 1.151 121.152 119.950 0.085 0.000 2.669 137 F HA 0.681 5.208 4.527 -0.000 0.000 0.315 137 F C -0.955 174.916 175.800 0.117 0.000 1.109 137 F CA 0.128 58.192 58.000 0.107 0.000 1.028 137 F CB 1.526 40.614 39.000 0.146 0.000 1.287 137 F HN 0.123 nan 8.300 nan 0.000 0.452 138 S N 4.228 119.519 115.700 -0.681 0.000 2.536 138 S HA 0.737 5.207 4.470 -0.000 0.000 0.271 138 S C -1.584 172.593 174.600 -0.705 0.000 1.134 138 S CA -0.630 57.273 58.200 -0.495 0.000 0.897 138 S CB 2.159 65.259 63.200 -0.166 0.000 1.094 138 S HN 0.885 nan 8.310 nan 0.000 0.473 139 E N 1.845 121.804 120.200 -0.402 0.000 2.349 139 E HA 0.401 4.750 4.350 -0.000 0.000 0.290 139 E C -1.966 174.456 176.600 -0.296 0.000 0.901 139 E CA -0.543 55.674 56.400 -0.306 0.000 0.800 139 E CB 1.162 30.808 29.700 -0.090 0.000 1.303 139 E HN 0.596 nan 8.360 nan 0.000 0.397 140 F N 4.595 124.247 119.950 -0.496 0.000 2.385 140 F HA 0.473 4.999 4.527 -0.000 0.000 0.336 140 F C -0.624 174.674 175.800 -0.837 0.000 1.100 140 F CA 0.001 57.675 58.000 -0.543 0.000 1.116 140 F CB 0.756 39.535 39.000 -0.369 0.000 1.166 140 F HN 0.461 nan 8.300 nan 0.000 0.511 141 H N 3.547 121.580 119.070 -1.727 0.000 2.894 141 H HA 0.239 4.795 4.556 -0.000 0.000 0.367 141 H C -1.113 173.290 175.328 -1.541 0.000 1.144 141 H CA -0.908 54.302 56.048 -1.397 0.000 1.180 141 H CB 1.913 30.818 29.762 -1.428 0.000 1.758 141 H HN 0.505 nan 8.280 nan 0.000 0.541 142 D N 0.741 120.762 120.400 -0.632 0.000 2.348 142 D HA 0.332 4.972 4.640 -0.000 0.000 0.249 142 D C 0.456 176.642 176.300 -0.190 0.000 1.110 142 D CA -0.418 53.383 54.000 -0.332 0.000 0.967 142 D CB 1.336 42.089 40.800 -0.078 0.000 1.139 142 D HN 0.628 nan 8.370 nan 0.000 0.466 143 A N 1.272 124.045 122.820 -0.078 0.000 2.507 143 A HA 0.339 4.659 4.320 -0.000 0.000 0.235 143 A C 0.166 177.751 177.584 0.003 0.000 1.070 143 A CA 0.214 52.255 52.037 0.005 0.000 0.768 143 A CB 0.098 19.085 19.000 -0.023 0.000 1.011 143 A HN 0.675 nan 8.150 nan 0.000 0.502 144 D N -1.393 119.022 120.400 0.025 0.000 2.812 144 D HA 0.505 5.145 4.640 -0.000 0.000 0.318 144 D C 0.570 176.881 176.300 0.018 0.000 1.234 144 D CA 0.074 54.086 54.000 0.021 0.000 0.989 144 D CB 0.524 41.343 40.800 0.031 0.000 1.442 144 D HN 0.538 nan 8.370 nan 0.000 0.537 145 A N -0.975 121.855 122.820 0.017 0.000 2.076 145 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 145 A C 1.654 179.247 177.584 0.016 0.000 1.160 145 A CA 1.649 53.694 52.037 0.014 0.000 0.653 145 A CB -0.625 18.383 19.000 0.014 0.000 0.801 145 A HN 0.505 nan 8.150 nan 0.000 0.455 146 Q N -1.123 118.691 119.800 0.022 0.000 2.214 146 Q HA 0.150 4.490 4.340 -0.000 0.000 0.229 146 Q C -0.710 175.304 176.000 0.022 0.000 0.835 146 Q CA -0.195 55.620 55.803 0.020 0.000 0.953 146 Q CB 0.556 29.305 28.738 0.019 0.000 1.131 146 Q HN 0.538 nan 8.270 nan 0.000 0.501 147 N N 0.588 119.308 118.700 0.034 0.000 2.407 147 N HA 0.075 4.814 4.740 -0.000 0.000 0.277 147 N C 0.288 175.832 175.510 0.057 0.000 0.995 147 N CA 0.072 53.148 53.050 0.043 0.000 0.903 147 N CB 1.945 40.475 38.487 0.073 0.000 1.218 147 N HN 0.042 nan 8.380 nan 0.000 0.487 148 S N 0.918 116.669 115.700 0.085 0.000 2.481 148 S HA -0.011 4.458 4.470 -0.000 0.000 0.231 148 S C 0.316 174.822 174.600 -0.156 0.000 0.996 148 S CA 0.849 59.059 58.200 0.018 0.000 0.942 148 S CB -0.080 63.197 63.200 0.128 0.000 0.768 148 S HN 0.614 nan 8.310 nan 0.000 0.520 149 H N 0.646 119.731 119.070 0.025 0.000 2.946 149 H HA 0.623 5.179 4.556 -0.000 0.000 0.365 149 H C -0.352 174.993 175.328 0.030 0.000 1.197 149 H CA -0.257 55.791 56.048 -0.000 0.000 1.131 149 H CB 1.752 31.458 29.762 -0.092 0.000 1.849 149 H HN 0.255 nan 8.280 nan 0.000 0.555 150 S N 0.726 116.483 115.700 0.096 0.000 2.617 150 S HA 0.543 5.012 4.470 -0.000 0.000 0.269 150 S C -0.946 173.606 174.600 -0.080 0.000 1.292 150 S CA -0.432 57.702 58.200 -0.110 0.000 1.010 150 S CB 0.469 63.573 63.200 -0.160 0.000 0.944 150 S HN 0.618 nan 8.310 nan 0.000 0.536 151 Y N -2.027 118.001 120.300 -0.453 0.000 2.689 151 Y HA 0.762 5.312 4.550 -0.000 0.000 0.333 151 Y C -0.844 174.749 175.900 -0.512 0.000 1.208 151 Y CA -1.824 56.032 58.100 -0.408 0.000 1.055 151 Y CB 0.639 38.813 38.460 -0.476 0.000 1.304 151 Y HN 0.944 nan 8.280 nan 0.000 0.455 152 C N 2.375 121.534 119.300 -0.234 0.000 2.551 152 C HA 0.784 5.243 4.460 -0.000 0.000 0.332 152 C C -1.449 173.409 174.990 -0.220 0.000 1.139 152 C CA -0.776 58.083 59.018 -0.264 0.000 1.328 152 C CB -0.522 27.259 27.740 0.069 0.000 1.903 152 C HN 0.620 nan 8.230 nan 0.000 0.459 153 F N 3.694 123.567 119.950 -0.129 0.000 2.384 153 F HA 0.633 5.160 4.527 -0.000 0.000 0.338 153 F C 0.503 176.247 175.800 -0.092 0.000 1.103 153 F CA 0.029 57.811 58.000 -0.364 0.000 1.157 153 F CB 0.884 39.434 39.000 -0.750 0.000 1.167 153 F HN 0.680 nan 8.300 nan 0.000 0.529 154 E N 2.903 123.251 120.200 0.246 0.000 2.343 154 E HA 0.606 4.956 4.350 -0.000 0.000 0.278 154 E C -1.770 175.034 176.600 0.340 0.000 0.910 154 E CA -0.550 56.028 56.400 0.296 0.000 0.757 154 E CB 1.931 31.789 29.700 0.263 0.000 1.218 154 E HN 0.567 nan 8.360 nan 0.000 0.435 155 I N 4.443 125.216 120.570 0.338 0.000 2.465 155 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 155 I C -0.955 175.213 176.117 0.086 0.000 1.014 155 I CA -0.842 60.524 61.300 0.110 0.000 1.093 155 I CB 1.431 39.459 38.000 0.047 0.000 1.267 155 I HN 0.404 nan 8.210 nan 0.000 0.431 156 L N 5.818 127.049 121.223 0.013 0.000 2.370 156 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 156 L C -0.617 176.399 176.870 0.244 0.000 1.002 156 L CA -0.539 54.388 54.840 0.144 0.000 0.818 156 L CB 2.027 44.163 42.059 0.129 0.000 1.325 156 L HN 0.483 nan 8.230 nan 0.000 0.418 157 E N 1.423 121.815 120.200 0.320 0.000 2.222 157 E HA 0.394 4.744 4.350 -0.000 0.000 0.267 157 E C -1.010 175.697 176.600 0.178 0.000 0.884 157 E CA -1.023 55.529 56.400 0.254 0.000 0.764 157 E CB 2.559 32.323 29.700 0.106 0.000 1.169 157 E HN 0.357 nan 8.360 nan 0.000 0.413 158 R N 2.869 123.297 120.500 -0.120 0.000 2.522 158 R HA 0.079 4.419 4.340 -0.000 0.000 0.284 158 R C 0.145 176.231 176.300 -0.356 0.000 1.032 158 R CA 0.273 55.922 56.100 -0.750 0.000 1.049 158 R CB 0.461 30.305 30.300 -0.759 0.000 0.956 158 R HN 0.456 nan 8.270 nan 0.000 0.422 159 R N 0.000 120.289 120.500 -0.352 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 55.999 56.100 -0.169 0.000 0.921 159 R CB 0.000 30.230 30.300 -0.116 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535