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 1xzk_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.302 176.300 0.004 0.000 0.893 17 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 17 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 18 T N -2.553 112.006 114.554 0.008 0.000 3.129 18 T HA 0.123 nan 4.350 nan 0.000 0.251 18 T C -1.098 173.620 174.700 0.030 0.000 1.117 18 T CA 0.276 62.388 62.100 0.020 0.000 1.034 18 T CB 0.231 69.111 68.868 0.021 0.000 0.968 18 T HN -0.061 8.182 8.240 0.005 0.000 0.526 19 T N 3.268 117.834 114.554 0.020 0.000 2.881 19 T HA 0.155 nan 4.350 nan 0.000 0.291 19 T C -1.261 173.446 174.700 0.012 0.000 0.990 19 T CA -0.027 62.084 62.100 0.018 0.000 0.976 19 T CB 1.337 70.208 68.868 0.005 0.000 0.970 19 T HN -0.407 7.769 8.240 0.013 0.071 0.438 20 R N 5.085 125.595 120.500 0.017 0.000 2.514 20 R HA 0.254 nan 4.340 nan 0.000 0.296 20 R C -1.689 174.601 176.300 -0.016 0.000 1.012 20 R CA -1.321 54.783 56.100 0.007 0.000 0.897 20 R CB 2.868 33.192 30.300 0.040 0.000 1.184 20 R HN 0.177 8.465 8.270 0.029 0.000 0.440 21 D N 5.211 125.576 120.400 -0.059 0.000 2.804 21 D HA 0.240 nan 4.640 nan 0.000 0.308 21 D C -0.026 176.159 176.300 -0.192 0.000 1.371 21 D CA -0.294 53.648 54.000 -0.098 0.000 0.823 21 D CB 1.117 41.864 40.800 -0.088 0.000 1.126 21 D HN 0.466 8.797 8.370 -0.064 0.000 0.467 22 D N 1.660 121.926 120.400 -0.224 0.000 2.123 22 D HA -0.315 nan 4.640 nan 0.000 0.196 22 D C 1.748 177.538 176.300 -0.849 0.000 0.992 22 D CA 3.684 57.385 54.000 -0.499 0.000 0.833 22 D CB -0.263 40.309 40.800 -0.380 0.000 0.954 22 D HN -0.157 8.138 8.370 -0.125 0.000 0.455 23 L N -1.968 118.987 121.223 -0.448 0.000 2.005 23 L HA -0.214 nan 4.340 nan 0.000 0.207 23 L C 1.868 178.546 176.870 -0.320 0.000 1.072 23 L CA 3.385 58.021 54.840 -0.339 0.000 0.744 23 L CB -0.205 41.867 42.059 0.022 0.000 0.895 23 L HN -0.356 7.744 8.230 -0.217 0.000 0.433 24 I N -1.093 119.351 120.570 -0.211 0.000 2.264 24 I HA -0.449 nan 4.170 nan 0.000 0.248 24 I C 1.718 177.726 176.117 -0.181 0.000 1.111 24 I CA 2.423 63.635 61.300 -0.148 0.000 1.382 24 I CB -1.264 36.673 38.000 -0.104 0.000 1.060 24 I HN -0.258 7.843 8.210 -0.181 0.000 0.418 25 N N -1.985 116.557 118.700 -0.262 0.000 2.398 25 N HA -0.022 nan 4.740 nan 0.000 0.188 25 N C 0.221 175.553 175.510 -0.297 0.000 1.122 25 N CA 0.439 53.349 53.050 -0.234 0.000 0.866 25 N CB 0.339 38.701 38.487 -0.208 0.000 0.970 25 N HN -0.056 8.125 8.380 -0.311 0.012 0.462 26 G N -0.287 108.206 108.800 -0.512 0.000 2.557 26 G HA2 0.252 nan 3.960 nan 0.000 0.292 26 G HA3 0.252 nan 3.960 nan 0.000 0.292 26 G C -2.183 172.703 174.900 -0.023 0.000 1.237 26 G CA -0.610 44.194 45.100 -0.493 0.000 0.978 26 G HN -0.155 7.583 8.290 -0.596 0.194 0.498 27 N N -3.987 114.877 118.700 0.273 0.000 2.825 27 N HA 0.150 nan 4.740 nan 0.000 0.253 27 N C 0.397 176.073 175.510 0.277 0.000 1.426 27 N CA -0.651 52.536 53.050 0.229 0.000 0.851 27 N CB 1.838 40.395 38.487 0.117 0.000 1.470 27 N HN -0.526 8.137 8.380 0.473 0.000 0.517 28 S N 0.478 116.273 115.700 0.158 0.000 2.387 28 S HA -0.311 nan 4.470 nan 0.000 0.230 28 S C 1.625 176.267 174.600 0.069 0.000 1.035 28 S CA 3.978 62.234 58.200 0.093 0.000 1.014 28 S CB -0.501 62.734 63.200 0.058 0.000 0.836 28 S HN 0.534 8.921 8.310 0.128 0.000 0.466 29 A N 0.562 123.431 122.820 0.081 0.000 1.972 29 A HA -0.063 nan 4.320 nan 0.000 0.219 29 A C 1.108 178.735 177.584 0.072 0.000 1.169 29 A CA 2.548 54.622 52.037 0.062 0.000 0.635 29 A CB -0.422 18.613 19.000 0.059 0.000 0.810 29 A HN -0.392 7.884 8.150 0.090 -0.072 0.446 30 S N -5.407 110.376 115.700 0.138 0.000 2.602 30 S HA 0.124 nan 4.470 nan 0.000 0.240 30 S C -0.178 174.491 174.600 0.115 0.000 0.992 30 S CA -0.874 57.427 58.200 0.169 0.000 0.971 30 S CB 0.626 63.978 63.200 0.253 0.000 0.855 30 S HN -0.424 8.099 8.310 0.187 -0.101 0.481 31 c N 2.711 121.269 118.600 -0.069 0.000 2.378 31 c HA -0.305 nan 4.570 nan 0.000 0.395 31 c C 0.305 173.984 174.090 -0.685 0.000 1.476 31 c CA 1.947 57.947 56.329 -0.549 0.000 1.541 31 c CB -0.835 41.474 42.510 -0.335 0.000 2.524 31 c HN -0.641 7.424 8.230 0.009 0.171 0.595 32 A N 4.749 126.794 122.820 -1.292 0.000 2.257 32 A HA 0.132 nan 4.320 nan 0.000 0.289 32 A C -0.825 176.435 177.584 -0.540 0.000 1.095 32 A CA -0.863 50.681 52.037 -0.822 0.000 0.836 32 A CB 1.345 19.747 19.000 -0.998 0.000 1.111 32 A HN 0.255 7.017 8.150 -2.313 0.000 0.497 33 D N -1.903 118.280 120.400 -0.362 0.000 2.305 33 D HA 0.028 nan 4.640 nan 0.000 0.206 33 D C -0.622 175.492 176.300 -0.310 0.000 0.974 33 D CA 2.212 56.035 54.000 -0.294 0.000 0.871 33 D CB 0.947 41.600 40.800 -0.244 0.000 0.947 33 D HN -0.023 8.157 8.370 -0.317 0.000 0.516 34 V N -1.741 117.966 119.914 -0.345 0.000 2.638 34 V HA 0.616 nan 4.120 nan 0.000 0.306 34 V C -1.899 174.135 176.094 -0.099 0.000 1.052 34 V CA -0.999 61.130 62.300 -0.285 0.000 0.885 34 V CB 3.036 34.520 31.823 -0.566 0.000 0.999 34 V HN -0.764 7.180 8.190 -0.352 0.035 0.424 35 I N 4.311 124.901 120.570 0.034 0.000 2.447 35 I HA 0.691 nan 4.170 nan 0.000 0.287 35 I C -2.171 174.116 176.117 0.283 0.000 1.023 35 I CA -1.261 60.153 61.300 0.191 0.000 1.083 35 I CB 2.804 40.919 38.000 0.192 0.000 1.245 35 I HN 0.529 8.751 8.210 0.020 0.000 0.434 36 F N 8.996 129.037 119.950 0.151 0.000 2.411 36 F HA 0.689 nan 4.527 nan 0.000 0.352 36 F C -2.600 173.282 175.800 0.137 0.000 1.123 36 F CA -2.405 55.688 58.000 0.155 0.000 1.044 36 F CB 2.689 41.787 39.000 0.163 0.000 1.135 36 F HN 0.836 9.395 8.300 0.432 0.000 0.461 37 I N 7.933 128.280 120.570 -0.372 0.000 2.378 37 I HA 0.525 nan 4.170 nan 0.000 0.291 37 I C -2.662 173.079 176.117 -0.626 0.000 0.992 37 I CA -1.109 59.927 61.300 -0.440 0.000 1.154 37 I CB 2.185 39.897 38.000 -0.480 0.000 1.315 37 I HN 0.468 8.546 8.210 -0.219 0.000 0.448 38 Y N 8.829 128.752 120.300 -0.629 0.000 2.477 38 Y HA 0.500 nan 4.550 nan 0.000 0.347 38 Y C -3.023 172.772 175.900 -0.176 0.000 0.981 38 Y CA -2.038 55.784 58.100 -0.463 0.000 1.033 38 Y CB 4.617 42.788 38.460 -0.482 0.000 1.245 38 Y HN 0.778 8.899 8.280 -0.266 0.000 0.455 39 A N 5.427 127.772 122.820 -0.792 0.000 2.304 39 A HA 0.647 nan 4.320 nan 0.000 0.314 39 A C -2.208 175.066 177.584 -0.517 0.000 1.187 39 A CA -1.889 49.865 52.037 -0.471 0.000 0.810 39 A CB 2.459 21.202 19.000 -0.428 0.000 1.183 39 A HN 0.616 8.129 8.150 -1.062 0.000 0.487 40 R N 2.499 122.999 120.500 -0.000 0.000 2.652 40 R HA 0.465 nan 4.340 nan 0.000 0.271 40 R C 0.175 176.592 176.300 0.195 0.000 1.129 40 R CA -1.164 55.043 56.100 0.177 0.000 1.200 40 R CB 0.953 31.396 30.300 0.239 0.000 1.146 40 R HN 0.391 8.766 8.270 0.176 0.000 0.581 41 G N -2.281 106.618 108.800 0.165 0.000 2.528 41 G HA2 0.183 nan 3.960 nan 0.000 0.289 41 G HA3 0.183 nan 3.960 nan 0.000 0.289 41 G C -0.980 173.918 174.900 -0.004 0.000 1.192 41 G CA -1.698 43.382 45.100 -0.033 0.000 0.921 41 G HN 0.375 9.243 8.290 0.283 -0.408 0.512 42 S N -0.010 115.672 115.700 -0.030 0.000 2.552 42 S HA -0.235 nan 4.470 nan 0.000 0.289 42 S C 0.589 175.172 174.600 -0.028 0.000 1.304 42 S CA 1.957 60.138 58.200 -0.032 0.000 1.063 42 S CB 0.251 63.441 63.200 -0.016 0.000 0.848 42 S HN 0.345 8.620 8.310 -0.058 0.000 0.499 43 T N 0.169 114.692 114.554 -0.052 0.000 7.578 43 T HA -0.377 nan 4.350 nan 0.000 0.299 43 T C 0.156 174.849 174.700 -0.013 0.000 2.097 43 T CA 1.431 63.511 62.100 -0.034 0.000 3.248 43 T CB -1.475 67.388 68.868 -0.009 0.000 2.014 43 T HN 0.734 8.920 8.240 -0.090 0.000 1.198 44 E N 1.904 122.104 120.200 0.000 0.000 2.392 44 E HA 0.022 nan 4.350 nan 0.000 0.259 44 E C 0.468 177.076 176.600 0.013 0.000 1.108 44 E CA 0.045 56.469 56.400 0.039 0.000 0.916 44 E CB 1.459 31.223 29.700 0.107 0.000 0.989 44 E HN -0.482 7.797 8.360 -0.013 0.073 0.432 45 T N 2.417 116.988 114.554 0.029 0.000 2.882 45 T HA 0.038 nan 4.350 nan 0.000 0.287 45 T C 0.602 175.317 174.700 0.025 0.000 1.014 45 T CA 0.712 62.821 62.100 0.016 0.000 1.049 45 T CB 0.964 69.842 68.868 0.017 0.000 1.001 45 T HN 0.296 8.562 8.240 0.044 0.000 0.525 46 G N 4.033 112.840 108.800 0.011 0.000 2.581 46 G HA2 -0.364 nan 3.960 nan 0.000 0.291 46 G HA3 -0.364 nan 3.960 nan 0.000 0.291 46 G C -0.415 174.503 174.900 0.030 0.000 1.277 46 G CA 1.405 46.515 45.100 0.017 0.000 0.959 46 G HN 0.101 8.391 8.290 0.000 0.000 0.554 47 N N -0.206 118.527 118.700 0.055 0.000 2.184 47 N HA 0.159 nan 4.740 nan 0.000 0.206 47 N C 0.683 176.297 175.510 0.173 0.000 1.151 47 N CA 0.201 53.303 53.050 0.087 0.000 0.878 47 N CB 1.376 39.901 38.487 0.064 0.000 1.014 47 N HN -0.063 8.347 8.380 0.051 0.000 0.512 48 L N -2.488 118.838 121.223 0.172 0.000 2.642 48 L HA 0.212 nan 4.340 nan 0.000 0.233 48 L C 0.145 177.172 176.870 0.261 0.000 1.077 48 L CA 0.096 55.086 54.840 0.250 0.000 0.879 48 L CB 1.069 43.189 42.059 0.100 0.000 1.151 48 L HN -0.136 8.110 8.230 0.113 0.051 0.495 49 G N -1.452 107.450 108.800 0.171 0.000 2.575 49 G HA2 -0.536 nan 3.960 nan 0.000 0.267 49 G HA3 -0.536 nan 3.960 nan 0.000 0.267 49 G C -0.098 174.853 174.900 0.085 0.000 1.264 49 G CA 0.964 46.156 45.100 0.153 0.000 0.935 49 G HN -0.287 8.080 8.290 0.128 0.000 0.568 50 T N -3.181 111.416 114.554 0.072 0.000 2.896 50 T HA -0.053 nan 4.350 nan 0.000 0.263 50 T C 1.926 176.559 174.700 -0.112 0.000 1.050 50 T CA 2.687 64.776 62.100 -0.018 0.000 1.140 50 T CB 0.486 69.341 68.868 -0.022 0.000 0.877 50 T HN -0.019 8.654 8.240 0.134 -0.352 0.457 51 L N 0.123 121.246 121.223 -0.166 0.000 2.249 51 L HA 0.100 nan 4.340 nan 0.000 0.207 51 L C 1.960 178.611 176.870 -0.364 0.000 1.090 51 L CA 1.554 56.193 54.840 -0.336 0.000 0.802 51 L CB -0.588 41.109 42.059 -0.603 0.000 0.947 51 L HN -0.410 7.782 8.230 -0.064 0.000 0.453 52 G N -0.527 108.008 108.800 -0.442 0.000 2.476 52 G HA2 -0.223 nan 3.960 nan 0.000 0.218 52 G HA3 -0.223 nan 3.960 nan 0.000 0.218 52 G C -1.852 172.893 174.900 -0.258 0.000 1.164 52 G CA 3.299 48.007 45.100 -0.653 0.000 0.768 52 G HN -0.283 7.873 8.290 -0.224 0.000 0.560 53 P HA -0.098 nan 4.420 nan 0.000 0.217 53 P C 1.794 179.036 177.300 -0.095 0.000 1.150 53 P CA 2.869 65.921 63.100 -0.081 0.000 0.832 53 P CB -0.253 31.414 31.700 -0.055 0.000 0.787 54 S N -0.787 114.836 115.700 -0.128 0.000 2.368 54 S HA -0.268 nan 4.470 nan 0.000 0.225 54 S C 2.078 176.603 174.600 -0.125 0.000 1.030 54 S CA 4.141 62.268 58.200 -0.121 0.000 0.999 54 S CB -0.407 62.706 63.200 -0.144 0.000 0.844 54 S HN -0.644 7.574 8.310 -0.153 0.000 0.459 55 I N 1.054 121.530 120.570 -0.157 0.000 2.179 55 I HA -0.539 nan 4.170 nan 0.000 0.242 55 I C 1.325 177.325 176.117 -0.195 0.000 1.088 55 I CA 4.100 65.293 61.300 -0.179 0.000 1.357 55 I CB -0.345 37.524 38.000 -0.218 0.000 1.051 55 I HN -0.803 7.294 8.210 -0.188 0.000 0.409 56 A N -0.537 122.197 122.820 -0.142 0.000 1.892 56 A HA -0.446 nan 4.320 nan 0.000 0.218 56 A C 1.995 179.549 177.584 -0.051 0.000 1.188 56 A CA 3.598 55.595 52.037 -0.067 0.000 0.631 56 A CB -1.081 17.927 19.000 0.013 0.000 0.822 56 A HN 0.055 8.130 8.150 -0.126 0.000 0.447 57 S N -1.649 114.018 115.700 -0.056 0.000 2.370 57 S HA -0.433 nan 4.470 nan 0.000 0.226 57 S C 2.446 177.008 174.600 -0.063 0.000 1.033 57 S CA 4.455 62.627 58.200 -0.047 0.000 1.011 57 S CB -0.490 62.679 63.200 -0.050 0.000 0.852 57 S HN -0.069 8.201 8.310 -0.066 0.000 0.457 58 N N 1.743 120.391 118.700 -0.087 0.000 2.106 58 N HA -0.242 nan 4.740 nan 0.000 0.188 58 N C 2.039 177.466 175.510 -0.139 0.000 1.029 58 N CA 3.351 56.337 53.050 -0.106 0.000 0.848 58 N CB 0.302 38.727 38.487 -0.104 0.000 1.007 58 N HN -0.795 7.518 8.380 -0.094 0.011 0.423 59 L N -0.120 121.029 121.223 -0.123 0.000 2.012 59 L HA -0.441 nan 4.340 nan 0.000 0.210 59 L C 1.828 178.673 176.870 -0.042 0.000 1.073 59 L CA 3.827 58.616 54.840 -0.084 0.000 0.748 59 L CB -0.359 41.704 42.059 0.007 0.000 0.891 59 L HN 0.109 8.265 8.230 -0.124 0.000 0.431 60 E N -2.874 117.328 120.200 0.004 0.000 2.204 60 E HA -0.293 nan 4.350 nan 0.000 0.195 60 E C 1.340 177.930 176.600 -0.018 0.000 0.990 60 E CA 2.613 59.035 56.400 0.037 0.000 0.821 60 E CB -0.320 29.405 29.700 0.041 0.000 0.750 60 E HN 0.001 8.355 8.360 -0.010 0.000 0.477 61 S N -1.076 114.577 115.700 -0.078 0.000 2.377 61 S HA -0.054 nan 4.470 nan 0.000 0.223 61 S C 0.858 175.365 174.600 -0.155 0.000 1.030 61 S CA 2.093 60.239 58.200 -0.090 0.000 0.970 61 S CB 0.472 63.618 63.200 -0.090 0.000 0.830 61 S HN -0.768 7.349 8.310 -0.091 0.138 0.473 62 A N 0.985 123.625 122.820 -0.300 0.000 1.855 62 A HA -0.055 nan 4.320 nan 0.000 0.215 62 A C 0.317 177.588 177.584 -0.522 0.000 1.191 62 A CA 2.245 53.973 52.037 -0.516 0.000 0.613 62 A CB 0.710 19.198 19.000 -0.853 0.000 0.829 62 A HN -0.402 7.570 8.150 -0.297 0.000 0.442 63 F N -2.887 117.053 119.950 -0.016 0.000 2.450 63 F HA 0.196 nan 4.527 nan 0.000 0.328 63 F C 0.416 176.214 175.800 -0.003 0.000 1.068 63 F CA -2.158 55.835 58.000 -0.012 0.000 1.007 63 F CB 1.261 40.254 39.000 -0.013 0.000 1.251 63 F HN -0.130 7.846 8.300 -0.540 0.000 0.492 64 G N 0.033 108.937 108.800 0.173 0.000 2.588 64 G HA2 0.050 nan 3.960 nan 0.000 0.278 64 G HA3 0.050 nan 3.960 nan 0.000 0.278 64 G C 0.472 175.445 174.900 0.121 0.000 1.307 64 G CA -1.200 43.961 45.100 0.100 0.000 1.016 64 G HN 0.153 8.557 8.290 0.189 0.000 0.503 65 K N 0.281 120.737 120.400 0.093 0.000 2.152 65 K HA -0.264 nan 4.320 nan 0.000 0.206 65 K C 1.565 178.248 176.600 0.138 0.000 1.048 65 K CA 2.967 59.319 56.287 0.108 0.000 0.933 65 K CB -0.521 32.028 32.500 0.082 0.000 0.721 65 K HN 0.489 8.781 8.250 0.070 0.000 0.447 66 D N -4.067 116.400 120.400 0.112 0.000 2.323 66 D HA -0.029 nan 4.640 nan 0.000 0.209 66 D C 1.008 177.344 176.300 0.060 0.000 0.973 66 D CA 1.456 55.519 54.000 0.104 0.000 0.874 66 D CB -0.701 40.141 40.800 0.071 0.000 0.930 66 D HN 0.147 8.550 8.370 0.092 0.023 0.521 67 G N -2.450 106.395 108.800 0.075 0.000 3.042 67 G HA2 -0.008 nan 3.960 nan 0.000 0.212 67 G HA3 -0.008 nan 3.960 nan 0.000 0.212 67 G C -2.082 172.800 174.900 -0.029 0.000 1.166 67 G CA -0.090 45.022 45.100 0.021 0.000 0.767 67 G HN -0.384 7.787 8.290 0.114 0.187 0.546 68 V N -1.365 118.591 119.914 0.070 0.000 2.777 68 V HA 0.522 nan 4.120 nan 0.000 0.306 68 V C -2.186 174.083 176.094 0.292 0.000 1.112 68 V CA -1.347 61.016 62.300 0.105 0.000 0.917 68 V CB 2.364 34.330 31.823 0.237 0.000 1.018 68 V HN -0.906 7.295 8.190 0.129 0.066 0.426 69 W N 7.407 128.751 121.300 0.073 0.000 2.429 69 W HA 0.399 nan 4.660 nan 0.000 0.314 69 W C -1.465 175.135 176.519 0.136 0.000 1.062 69 W CA -3.914 53.480 57.345 0.082 0.000 1.211 69 W CB 2.290 31.782 29.460 0.054 0.000 1.305 69 W HN 0.955 9.273 8.180 0.230 0.000 0.476 70 I N 4.674 125.436 120.570 0.320 0.000 2.354 70 I HA 0.320 nan 4.170 nan 0.000 0.292 70 I C -2.172 174.035 176.117 0.150 0.000 0.989 70 I CA -1.179 60.294 61.300 0.288 0.000 1.188 70 I CB 1.461 39.614 38.000 0.255 0.000 1.342 70 I HN 0.649 9.400 8.210 0.255 -0.388 0.457 71 Q N 8.025 127.890 119.800 0.109 0.000 2.290 71 Q HA 0.575 nan 4.340 nan 0.000 0.269 71 Q C -1.443 174.548 176.000 -0.015 0.000 1.016 71 Q CA -2.034 53.776 55.803 0.013 0.000 0.754 71 Q CB 3.730 32.456 28.738 -0.020 0.000 1.247 71 Q HN 0.583 8.931 8.270 0.130 0.000 0.451 72 G N 3.485 112.299 108.800 0.024 0.000 2.476 72 G HA2 0.546 nan 3.960 nan 0.000 0.286 72 G HA3 0.546 nan 3.960 nan 0.000 0.286 72 G C -1.836 173.068 174.900 0.006 0.000 1.177 72 G CA -1.451 43.687 45.100 0.062 0.000 0.870 72 G HN 0.063 8.368 8.290 0.024 0.000 0.528 73 V N 1.735 121.657 119.914 0.013 0.000 2.389 73 V HA 0.109 nan 4.120 nan 0.000 0.264 73 V C -0.487 175.683 176.094 0.127 0.000 1.049 73 V CA 0.526 62.832 62.300 0.011 0.000 0.932 73 V CB -1.253 30.524 31.823 -0.075 0.000 1.011 73 V HN 0.315 8.525 8.190 0.032 0.000 0.475 74 G N 4.368 113.208 108.800 0.066 0.000 3.410 74 G HA2 0.290 nan 3.960 nan 0.000 0.189 74 G HA3 0.290 nan 3.960 nan 0.000 0.189 74 G C -0.552 174.384 174.900 0.060 0.000 1.404 74 G CA -0.491 44.644 45.100 0.059 0.000 0.898 74 G HN -0.388 7.914 8.290 0.020 0.000 0.650 75 G N 1.521 110.335 108.800 0.023 0.000 2.660 75 G HA2 -0.427 nan 3.960 nan 0.000 0.321 75 G HA3 -0.427 nan 3.960 nan 0.000 0.321 75 G C 0.813 175.732 174.900 0.031 0.000 1.246 75 G CA 0.996 46.108 45.100 0.019 0.000 1.000 75 G HN -0.242 8.053 8.290 0.008 0.000 0.550 76 A N 3.318 126.165 122.820 0.044 0.000 2.125 76 A HA -0.144 nan 4.320 nan 0.000 0.219 76 A C 0.250 177.900 177.584 0.110 0.000 1.156 76 A CA 1.275 53.344 52.037 0.054 0.000 0.671 76 A CB 0.144 19.171 19.000 0.046 0.000 0.794 76 A HN -0.138 8.418 8.150 0.037 -0.384 0.459 77 Y N 0.282 120.564 120.300 -0.029 0.000 2.585 77 Y HA -0.049 nan 4.550 nan 0.000 0.354 77 Y C -0.781 175.104 175.900 -0.025 0.000 1.024 77 Y CA -1.693 56.388 58.100 -0.031 0.000 1.321 77 Y CB -0.447 37.986 38.460 -0.045 0.000 1.151 77 Y HN -0.210 8.036 8.280 0.177 0.140 0.525 78 R N 8.398 128.746 120.500 -0.253 0.000 2.280 78 R HA -0.073 nan 4.340 nan 0.000 0.195 78 R C -1.134 174.881 176.300 -0.475 0.000 0.935 78 R CA -1.454 54.465 56.100 -0.302 0.000 1.033 78 R CB 0.409 30.635 30.300 -0.124 0.000 0.964 78 R HN -0.018 8.225 8.270 -0.045 0.000 0.489 79 A N -1.245 121.086 122.820 -0.816 0.000 2.667 79 A HA -0.245 nan 4.320 nan 0.000 0.298 79 A C -0.820 176.646 177.584 -0.197 0.000 1.483 79 A CA 0.477 52.167 52.037 -0.579 0.000 0.738 79 A CB -1.903 16.737 19.000 -0.599 0.000 1.067 79 A HN 0.035 7.575 8.150 -1.016 0.000 0.451 80 T N 0.495 114.988 114.554 -0.102 0.000 2.869 80 T HA 0.050 nan 4.350 nan 0.000 0.295 80 T C 0.731 175.422 174.700 -0.015 0.000 0.987 80 T CA 0.110 62.182 62.100 -0.047 0.000 1.109 80 T CB 1.089 69.942 68.868 -0.025 0.000 0.932 80 T HN -0.085 8.106 8.240 -0.081 0.000 0.518 81 L N 5.468 126.681 121.223 -0.018 0.000 2.083 81 L HA -0.146 nan 4.340 nan 0.000 0.209 81 L C 1.965 178.833 176.870 -0.004 0.000 1.083 81 L CA 2.556 57.390 54.840 -0.010 0.000 0.752 81 L CB -0.197 41.855 42.059 -0.012 0.000 0.899 81 L HN 0.346 8.561 8.230 -0.025 0.000 0.433 82 G N -3.451 105.347 108.800 -0.003 0.000 2.422 82 G HA2 -0.253 nan 3.960 nan 0.000 0.218 82 G HA3 -0.253 nan 3.960 nan 0.000 0.218 82 G C 1.165 176.070 174.900 0.007 0.000 1.140 82 G CA 1.897 46.997 45.100 0.000 0.000 0.775 82 G HN 0.266 8.537 8.290 -0.007 0.015 0.545 83 D N 1.429 121.840 120.400 0.017 0.000 2.263 83 D HA -0.189 nan 4.640 nan 0.000 0.208 83 D C 2.202 178.519 176.300 0.029 0.000 0.971 83 D CA 2.857 56.875 54.000 0.031 0.000 0.867 83 D CB -0.528 40.307 40.800 0.058 0.000 0.929 83 D HN -0.597 7.783 8.370 0.016 0.000 0.492 84 N N -0.679 118.034 118.700 0.022 0.000 2.364 84 N HA -0.269 nan 4.740 nan 0.000 0.183 84 N C 0.360 175.872 175.510 0.003 0.000 1.022 84 N CA 2.442 55.500 53.050 0.014 0.000 0.883 84 N CB -0.071 38.417 38.487 0.002 0.000 0.965 84 N HN -0.667 7.680 8.380 0.019 0.044 0.438 85 A N -2.659 120.162 122.820 0.001 0.000 2.169 85 A HA 0.023 nan 4.320 nan 0.000 0.212 85 A C 0.351 177.934 177.584 -0.001 0.000 1.153 85 A CA 0.134 52.169 52.037 -0.003 0.000 0.756 85 A CB 0.449 19.447 19.000 -0.004 0.000 0.813 85 A HN -0.560 7.549 8.150 0.004 0.043 0.471 86 L N -0.080 121.146 121.223 0.005 0.000 2.476 86 L HA 0.127 nan 4.340 nan 0.000 0.264 86 L C -0.477 176.394 176.870 0.001 0.000 1.224 86 L CA -1.289 53.554 54.840 0.005 0.000 0.821 86 L CB -1.009 41.057 42.059 0.010 0.000 1.101 86 L HN -0.538 7.524 8.230 0.009 0.173 0.488 87 P HA -0.200 nan 4.420 nan 0.000 0.216 87 P C 0.871 178.170 177.300 -0.002 0.000 1.150 87 P CA 2.544 65.643 63.100 -0.002 0.000 0.843 87 P CB -0.035 31.664 31.700 -0.001 0.000 0.787 88 R N -4.434 116.067 120.500 0.001 0.000 2.552 88 R HA 0.143 nan 4.340 nan 0.000 0.314 88 R C 0.583 176.887 176.300 0.007 0.000 1.041 88 R CA -0.587 55.515 56.100 0.004 0.000 1.076 88 R CB -0.055 30.248 30.300 0.005 0.000 1.290 88 R HN -0.000 8.272 8.270 0.003 0.000 0.563 89 G N -0.627 108.177 108.800 0.006 0.000 2.179 89 G HA2 -0.327 nan 3.960 nan 0.000 0.260 89 G HA3 -0.327 nan 3.960 nan 0.000 0.260 89 G C -1.756 173.157 174.900 0.021 0.000 0.977 89 G CA 0.729 45.836 45.100 0.012 0.000 0.641 89 G HN 0.129 8.251 8.290 0.002 0.169 0.533 90 T N -2.543 112.022 114.554 0.018 0.000 2.700 90 T HA 0.109 nan 4.350 nan 0.000 0.307 90 T C -1.797 172.919 174.700 0.026 0.000 1.580 90 T CA -1.195 60.924 62.100 0.033 0.000 0.992 90 T CB 1.795 70.662 68.868 -0.002 0.000 1.577 90 T HN -0.910 7.263 8.240 0.011 0.074 0.496 91 S N 1.100 116.827 115.700 0.045 0.000 2.592 91 S HA 0.298 nan 4.470 nan 0.000 0.271 91 S C 1.653 176.264 174.600 0.018 0.000 1.326 91 S CA -0.219 58.002 58.200 0.034 0.000 1.024 91 S CB 1.580 64.809 63.200 0.049 0.000 0.921 91 S HN 0.509 8.867 8.310 0.079 0.000 0.527 92 S N 3.419 119.127 115.700 0.013 0.000 2.447 92 S HA -0.191 nan 4.470 nan 0.000 0.233 92 S C 1.481 176.087 174.600 0.009 0.000 1.006 92 S CA 2.519 60.723 58.200 0.007 0.000 0.957 92 S CB -0.390 62.814 63.200 0.007 0.000 0.773 92 S HN 0.381 8.700 8.310 0.015 0.000 0.507 93 A N 1.132 123.963 122.820 0.019 0.000 1.898 93 A HA -0.138 nan 4.320 nan 0.000 0.216 93 A C 1.668 179.267 177.584 0.026 0.000 1.181 93 A CA 2.607 54.658 52.037 0.023 0.000 0.620 93 A CB -1.151 17.867 19.000 0.030 0.000 0.819 93 A HN 0.112 8.247 8.150 0.023 0.028 0.442 94 A N -1.309 121.534 122.820 0.038 0.000 1.898 94 A HA -0.282 nan 4.320 nan 0.000 0.216 94 A C 1.916 179.461 177.584 -0.065 0.000 1.181 94 A CA 2.814 54.863 52.037 0.020 0.000 0.620 94 A CB -0.731 18.293 19.000 0.039 0.000 0.819 94 A HN -0.625 7.554 8.150 0.048 0.000 0.442 95 I N -1.964 118.573 120.570 -0.054 0.000 2.208 95 I HA -0.630 nan 4.170 nan 0.000 0.245 95 I C 2.080 178.183 176.117 -0.023 0.000 1.097 95 I CA 4.126 65.396 61.300 -0.050 0.000 1.363 95 I CB -0.394 37.590 38.000 -0.027 0.000 1.051 95 I HN -0.518 7.673 8.210 -0.032 0.000 0.413 96 R N -2.065 118.430 120.500 -0.008 0.000 2.148 96 R HA -0.366 nan 4.340 nan 0.000 0.227 96 R C 2.543 178.842 176.300 -0.002 0.000 1.103 96 R CA 3.493 59.595 56.100 0.003 0.000 0.983 96 R CB -0.465 29.839 30.300 0.007 0.000 0.874 96 R HN -0.278 7.911 8.270 -0.006 0.077 0.451 97 E N 0.506 120.698 120.200 -0.014 0.000 2.028 97 E HA -0.240 nan 4.350 nan 0.000 0.191 97 E C 1.974 178.537 176.600 -0.063 0.000 0.988 97 E CA 2.596 58.982 56.400 -0.023 0.000 0.799 97 E CB -0.520 29.178 29.700 -0.003 0.000 0.755 97 E HN -0.582 7.638 8.360 -0.014 0.131 0.447 98 M N 0.124 119.663 119.600 -0.101 0.000 2.117 98 M HA -0.352 nan 4.480 nan 0.000 0.262 98 M C 2.175 178.411 176.300 -0.106 0.000 1.065 98 M CA 3.760 58.951 55.300 -0.181 0.000 1.114 98 M CB 0.107 32.585 32.600 -0.205 0.000 1.361 98 M HN -0.560 7.671 8.290 -0.100 0.000 0.408 99 L N -2.052 119.200 121.223 0.048 0.000 2.079 99 L HA -0.313 nan 4.340 nan 0.000 0.210 99 L C 1.932 178.875 176.870 0.122 0.000 1.081 99 L CA 3.355 58.298 54.840 0.172 0.000 0.752 99 L CB -0.422 41.693 42.059 0.094 0.000 0.896 99 L HN -0.061 8.178 8.230 0.015 0.000 0.433 100 G N -2.493 106.329 108.800 0.038 0.000 2.443 100 G HA2 -0.286 nan 3.960 nan 0.000 0.219 100 G HA3 -0.286 nan 3.960 nan 0.000 0.219 100 G C 1.285 176.189 174.900 0.005 0.000 1.131 100 G CA 2.001 47.115 45.100 0.025 0.000 0.775 100 G HN -0.294 7.910 8.290 0.014 0.094 0.547 101 L N 0.997 122.180 121.223 -0.067 0.000 2.109 101 L HA -0.263 nan 4.340 nan 0.000 0.207 101 L C 1.920 178.741 176.870 -0.081 0.000 1.086 101 L CA 2.515 57.281 54.840 -0.124 0.000 0.760 101 L CB -0.207 41.703 42.059 -0.248 0.000 0.910 101 L HN -0.471 7.557 8.230 -0.098 0.143 0.437 102 F N -0.839 119.107 119.950 -0.007 0.000 2.186 102 F HA -0.428 nan 4.527 nan 0.000 0.299 102 F C 2.429 178.236 175.800 0.011 0.000 1.090 102 F CA 4.025 62.024 58.000 -0.001 0.000 1.307 102 F CB -0.832 38.157 39.000 -0.019 0.000 1.019 102 F HN -0.346 7.841 8.300 -0.053 0.081 0.489 103 Q N -1.593 118.329 119.800 0.204 0.000 2.084 103 Q HA -0.420 nan 4.340 nan 0.000 0.202 103 Q C 2.261 178.318 176.000 0.094 0.000 0.978 103 Q CA 3.444 59.319 55.803 0.119 0.000 0.844 103 Q CB -0.353 28.435 28.738 0.083 0.000 0.898 103 Q HN -0.152 8.237 8.270 0.198 0.000 0.426 104 Q N -0.030 119.818 119.800 0.080 0.000 2.124 104 Q HA -0.330 nan 4.340 nan 0.000 0.202 104 Q C 2.134 178.196 176.000 0.104 0.000 0.977 104 Q CA 2.966 58.813 55.803 0.072 0.000 0.850 104 Q CB -0.064 28.702 28.738 0.046 0.000 0.901 104 Q HN -0.334 7.904 8.270 0.071 0.074 0.429 105 A N -1.062 121.833 122.820 0.124 0.000 1.902 105 A HA -0.359 nan 4.320 nan 0.000 0.217 105 A C 2.021 179.676 177.584 0.119 0.000 1.181 105 A CA 3.211 55.341 52.037 0.154 0.000 0.623 105 A CB -0.918 18.185 19.000 0.172 0.000 0.818 105 A HN 0.037 8.255 8.150 0.115 0.000 0.443 106 N N -3.790 114.975 118.700 0.108 0.000 2.166 106 N HA -0.254 nan 4.740 nan 0.000 0.186 106 N C 1.514 177.058 175.510 0.058 0.000 1.019 106 N CA 2.682 55.776 53.050 0.074 0.000 0.856 106 N CB 0.231 38.760 38.487 0.069 0.000 0.993 106 N HN -0.335 8.122 8.380 0.129 0.000 0.426 107 T N 0.649 115.243 114.554 0.065 0.000 2.732 107 T HA -0.142 nan 4.350 nan 0.000 0.261 107 T C 1.331 176.067 174.700 0.061 0.000 1.040 107 T CA 2.711 64.844 62.100 0.055 0.000 1.145 107 T CB 0.037 68.937 68.868 0.054 0.000 0.866 107 T HN -0.274 7.912 8.240 0.077 0.100 0.427 108 K N -0.539 119.914 120.400 0.088 0.000 2.057 108 K HA -0.140 nan 4.320 nan 0.000 0.206 108 K C 0.319 176.964 176.600 0.075 0.000 1.050 108 K CA 2.553 58.907 56.287 0.112 0.000 0.935 108 K CB 0.882 33.504 32.500 0.204 0.000 0.715 108 K HN -0.022 8.288 8.250 0.100 0.000 0.439 109 c N -0.354 118.276 118.600 0.050 0.000 3.335 109 c HA 0.572 nan 4.570 nan 0.000 0.217 109 c C -1.670 172.407 174.090 -0.021 0.000 1.330 109 c CA -2.578 53.736 56.329 -0.024 0.000 1.470 109 c CB -1.575 40.862 42.510 -0.122 0.000 1.806 109 c HN -0.068 8.101 8.230 0.076 0.108 0.468 110 P HA -0.239 nan 4.420 nan 0.000 0.218 110 P C 0.399 177.685 177.300 -0.023 0.000 1.146 110 P CA 2.810 65.907 63.100 -0.005 0.000 0.813 110 P CB 0.256 31.954 31.700 -0.002 0.000 0.778 111 D N -3.405 116.970 120.400 -0.043 0.000 2.347 111 D HA -0.093 nan 4.640 nan 0.000 0.213 111 D C -0.958 175.296 176.300 -0.077 0.000 0.985 111 D CA -0.040 53.927 54.000 -0.056 0.000 0.879 111 D CB -0.061 40.700 40.800 -0.064 0.000 0.919 111 D HN 0.053 8.352 8.370 -0.047 0.042 0.526 112 A N -1.681 121.086 122.820 -0.089 0.000 2.371 112 A HA 0.165 nan 4.320 nan 0.000 0.257 112 A C -0.065 177.479 177.584 -0.067 0.000 1.089 112 A CA 0.162 52.132 52.037 -0.112 0.000 0.794 112 A CB 0.626 19.541 19.000 -0.141 0.000 1.029 112 A HN -0.502 7.436 8.150 -0.078 0.165 0.488 113 T N 3.823 118.326 114.554 -0.085 0.000 2.845 113 T HA 0.305 nan 4.350 nan 0.000 0.288 113 T C -0.900 173.800 174.700 0.000 0.000 0.980 113 T CA 0.623 62.695 62.100 -0.046 0.000 1.071 113 T CB 0.690 69.510 68.868 -0.080 0.000 0.941 113 T HN 0.184 8.344 8.240 -0.134 0.000 0.487 114 L N 5.000 126.261 121.223 0.063 0.000 2.334 114 L HA 1.024 nan 4.340 nan 0.000 0.275 114 L C -1.444 175.541 176.870 0.191 0.000 1.036 114 L CA -1.098 53.830 54.840 0.147 0.000 0.807 114 L CB 1.675 43.852 42.059 0.197 0.000 1.231 114 L HN 0.359 8.622 8.230 0.054 0.000 0.438 115 I N -5.408 115.333 120.570 0.284 0.000 2.865 115 I HA 0.948 nan 4.170 nan 0.000 0.302 115 I C -2.236 174.151 176.117 0.449 0.000 1.140 115 I CA -1.884 59.637 61.300 0.367 0.000 1.021 115 I CB 3.775 42.008 38.000 0.389 0.000 1.233 115 I HN 0.626 9.018 8.210 0.304 0.000 0.427 116 A N 0.342 123.410 122.820 0.413 0.000 2.569 116 A HA 0.981 nan 4.320 nan 0.000 0.290 116 A C -2.223 175.558 177.584 0.328 0.000 1.136 116 A CA -1.554 50.624 52.037 0.235 0.000 0.710 116 A CB 3.626 22.759 19.000 0.221 0.000 1.303 116 A HN 0.342 8.731 8.150 0.398 0.000 0.413 117 G N -3.567 105.331 108.800 0.163 0.000 2.601 117 G HA2 0.662 nan 3.960 nan 0.000 0.291 117 G HA3 0.662 nan 3.960 nan 0.000 0.291 117 G C -2.735 172.161 174.900 -0.006 0.000 1.456 117 G CA 0.069 45.354 45.100 0.309 0.000 0.804 117 G HN -0.232 8.018 8.290 -0.067 0.000 0.499 118 G N -2.495 106.319 108.800 0.023 0.000 2.703 118 G HA2 0.665 nan 3.960 nan 0.000 0.294 118 G HA3 0.665 nan 3.960 nan 0.000 0.294 118 G C -3.525 171.484 174.900 0.182 0.000 1.451 118 G CA 0.029 45.012 45.100 -0.195 0.000 0.869 118 G HN -0.262 8.148 8.290 0.199 0.000 0.516 119 Y N 2.790 123.078 120.300 -0.020 0.000 2.376 119 Y HA 0.683 nan 4.550 nan 0.000 0.340 119 Y C -0.728 175.241 175.900 0.115 0.000 0.965 119 Y CA -2.893 55.282 58.100 0.125 0.000 1.078 119 Y CB 2.171 40.703 38.460 0.121 0.000 1.193 119 Y HN -0.136 8.137 8.280 -0.012 0.000 0.452 120 S N 7.964 123.673 115.700 0.015 0.000 4.150 120 S HA -0.572 nan 4.470 nan 0.000 0.551 120 S C 1.122 175.745 174.600 0.037 0.000 1.874 120 S CA 3.298 61.476 58.200 -0.037 0.000 4.241 120 S CB -0.967 62.044 63.200 -0.315 0.000 0.292 120 S HN 0.631 9.134 8.310 0.320 0.000 0.469 121 Q N 4.304 124.109 119.800 0.008 0.000 2.226 121 Q HA -0.249 nan 4.340 nan 0.000 0.204 121 Q C 1.837 177.856 176.000 0.031 0.000 0.975 121 Q CA 2.557 58.397 55.803 0.060 0.000 0.866 121 Q CB -0.375 28.433 28.738 0.116 0.000 0.915 121 Q HN 0.565 8.809 8.270 -0.044 0.000 0.440 122 G N -2.771 106.042 108.800 0.021 0.000 2.443 122 G HA2 -0.227 nan 3.960 nan 0.000 0.219 122 G HA3 -0.227 nan 3.960 nan 0.000 0.219 122 G C 0.247 175.079 174.900 -0.114 0.000 1.131 122 G CA 1.305 46.341 45.100 -0.108 0.000 0.775 122 G HN 0.306 8.536 8.290 0.036 0.082 0.547 123 A N 1.748 124.569 122.820 0.003 0.000 1.929 123 A HA -0.101 nan 4.320 nan 0.000 0.216 123 A C 1.627 179.240 177.584 0.048 0.000 1.176 123 A CA 2.644 54.683 52.037 0.003 0.000 0.628 123 A CB -0.723 18.354 19.000 0.129 0.000 0.816 123 A HN -0.479 7.475 8.150 0.056 0.229 0.444 124 A N -0.873 122.029 122.820 0.136 0.000 1.898 124 A HA -0.199 nan 4.320 nan 0.000 0.216 124 A C 1.679 179.274 177.584 0.019 0.000 1.181 124 A CA 2.826 54.953 52.037 0.149 0.000 0.620 124 A CB -0.651 18.405 19.000 0.094 0.000 0.819 124 A HN -0.560 7.578 8.150 0.119 0.084 0.442 125 L N -1.074 120.099 121.223 -0.084 0.000 2.046 125 L HA -0.312 nan 4.340 nan 0.000 0.208 125 L C 1.532 178.318 176.870 -0.140 0.000 1.077 125 L CA 2.597 57.330 54.840 -0.179 0.000 0.747 125 L CB -0.773 41.038 42.059 -0.415 0.000 0.896 125 L HN -0.043 8.062 8.230 -0.090 0.071 0.432 126 A N -1.537 121.198 122.820 -0.142 0.000 1.877 126 A HA -0.380 nan 4.320 nan 0.000 0.216 126 A C 1.863 179.396 177.584 -0.086 0.000 1.186 126 A CA 3.206 55.178 52.037 -0.109 0.000 0.620 126 A CB -1.104 17.814 19.000 -0.136 0.000 0.822 126 A HN 0.073 8.023 8.150 -0.153 0.108 0.443 127 A N -2.175 120.595 122.820 -0.082 0.000 1.902 127 A HA -0.309 nan 4.320 nan 0.000 0.217 127 A C 1.901 179.476 177.584 -0.015 0.000 1.181 127 A CA 2.861 54.870 52.037 -0.047 0.000 0.623 127 A CB -0.663 18.381 19.000 0.074 0.000 0.818 127 A HN -0.160 7.945 8.150 -0.075 0.000 0.443 128 A N -1.871 120.948 122.820 -0.002 0.000 1.877 128 A HA -0.310 nan 4.320 nan 0.000 0.216 128 A C 2.236 179.813 177.584 -0.012 0.000 1.186 128 A CA 3.096 55.132 52.037 -0.003 0.000 0.620 128 A CB -0.689 18.306 19.000 -0.008 0.000 0.822 128 A HN 0.165 8.314 8.150 -0.001 0.000 0.443 129 S N -0.575 115.120 115.700 -0.008 0.000 2.368 129 S HA -0.336 nan 4.470 nan 0.000 0.225 129 S C 2.133 176.728 174.600 -0.009 0.000 1.030 129 S CA 4.375 62.596 58.200 0.035 0.000 0.999 129 S CB -0.208 63.064 63.200 0.119 0.000 0.844 129 S HN -0.203 8.094 8.310 -0.022 0.000 0.459 130 I N 1.376 121.900 120.570 -0.077 0.000 2.252 130 I HA -0.525 nan 4.170 nan 0.000 0.245 130 I C 1.050 177.085 176.117 -0.137 0.000 1.102 130 I CA 4.033 65.198 61.300 -0.224 0.000 1.385 130 I CB -0.134 37.650 38.000 -0.359 0.000 1.064 130 I HN -0.306 7.872 8.210 -0.053 0.000 0.414 131 E N 0.574 120.733 120.200 -0.068 0.000 2.085 131 E HA -0.451 nan 4.350 nan 0.000 0.194 131 E C 2.195 178.781 176.600 -0.023 0.000 0.994 131 E CA 3.529 59.916 56.400 -0.021 0.000 0.801 131 E CB -0.182 29.518 29.700 0.002 0.000 0.743 131 E HN -0.248 8.075 8.360 -0.061 0.000 0.453 132 D N -1.811 118.574 120.400 -0.025 0.000 2.317 132 D HA -0.144 nan 4.640 nan 0.000 0.211 132 D C 0.852 177.137 176.300 -0.025 0.000 0.966 132 D CA 1.438 55.428 54.000 -0.016 0.000 0.876 132 D CB 0.046 40.844 40.800 -0.003 0.000 0.927 132 D HN -0.566 7.714 8.370 -0.025 0.074 0.519 133 L N -1.479 119.708 121.223 -0.059 0.000 2.483 133 L HA -0.175 nan 4.340 nan 0.000 0.275 133 L C -1.251 175.586 176.870 -0.055 0.000 1.220 133 L CA 0.088 54.880 54.840 -0.080 0.000 0.833 133 L CB 0.590 42.525 42.059 -0.207 0.000 1.102 133 L HN -0.746 7.277 8.230 -0.082 0.157 0.490 134 D N 0.072 120.448 120.400 -0.040 0.000 2.425 134 D HA -0.131 nan 4.640 nan 0.000 0.247 134 D C 0.992 177.271 176.300 -0.035 0.000 1.147 134 D CA 0.463 54.448 54.000 -0.025 0.000 0.879 134 D CB 1.034 41.827 40.800 -0.012 0.000 1.179 134 D HN 0.010 8.359 8.370 -0.035 0.000 0.456 135 S N 6.877 122.564 115.700 -0.022 0.000 2.420 135 S HA -0.317 nan 4.470 nan 0.000 0.237 135 S C 1.229 175.818 174.600 -0.018 0.000 1.023 135 S CA 3.076 61.266 58.200 -0.017 0.000 0.991 135 S CB -0.189 63.006 63.200 -0.008 0.000 0.792 135 S HN 0.337 8.637 8.310 -0.015 0.000 0.488 136 A N 0.814 123.624 122.820 -0.017 0.000 1.902 136 A HA -0.199 nan 4.320 nan 0.000 0.217 136 A C 1.820 179.393 177.584 -0.019 0.000 1.181 136 A CA 2.538 54.567 52.037 -0.013 0.000 0.623 136 A CB -0.609 18.386 19.000 -0.008 0.000 0.818 136 A HN -0.617 7.697 8.150 -0.015 -0.173 0.443 137 I N -2.073 118.479 120.570 -0.031 0.000 2.286 137 I HA -0.452 nan 4.170 nan 0.000 0.245 137 I C 2.263 178.325 176.117 -0.092 0.000 1.104 137 I CA 2.790 64.061 61.300 -0.047 0.000 1.397 137 I CB -0.184 37.787 38.000 -0.047 0.000 1.072 137 I HN -0.732 7.460 8.210 -0.030 0.000 0.417 138 R N -0.207 120.226 120.500 -0.112 0.000 2.159 138 R HA -0.369 nan 4.340 nan 0.000 0.237 138 R C 2.533 178.841 176.300 0.013 0.000 1.131 138 R CA 3.612 59.649 56.100 -0.106 0.000 0.982 138 R CB -0.396 29.868 30.300 -0.061 0.000 0.868 138 R HN -0.047 8.167 8.270 -0.094 0.000 0.453 139 D N -0.451 119.951 120.400 0.003 0.000 2.178 139 D HA -0.128 nan 4.640 nan 0.000 0.202 139 D C 1.921 178.233 176.300 0.020 0.000 0.974 139 D CA 3.428 57.437 54.000 0.014 0.000 0.841 139 D CB -0.039 40.758 40.800 -0.004 0.000 0.953 139 D HN -0.280 7.951 8.370 -0.016 0.130 0.478 140 K N -1.349 119.057 120.400 0.009 0.000 2.486 140 K HA -0.116 nan 4.320 nan 0.000 0.194 140 K C -0.315 176.312 176.600 0.045 0.000 1.033 140 K CA 0.631 56.928 56.287 0.016 0.000 1.004 140 K CB 0.232 32.738 32.500 0.011 0.000 0.798 140 K HN -0.440 7.672 8.250 -0.007 0.134 0.495 141 I N 0.857 121.469 120.570 0.070 0.000 2.311 141 I HA -0.073 nan 4.170 nan 0.000 0.297 141 I C 0.156 176.398 176.117 0.209 0.000 1.131 141 I CA -0.373 61.005 61.300 0.129 0.000 1.289 141 I CB -1.010 37.017 38.000 0.046 0.000 1.446 141 I HN -0.668 7.400 8.210 0.059 0.178 0.524 142 A N 9.433 132.334 122.820 0.135 0.000 2.019 142 A HA -0.076 nan 4.320 nan 0.000 0.219 142 A C -0.483 177.172 177.584 0.118 0.000 1.164 142 A CA 2.021 54.110 52.037 0.086 0.000 0.644 142 A CB 0.311 19.327 19.000 0.027 0.000 0.805 142 A HN 0.645 8.862 8.150 0.111 0.000 0.449 143 G N -6.117 102.821 108.800 0.231 0.000 2.632 143 G HA2 0.170 nan 3.960 nan 0.000 0.292 143 G HA3 0.170 nan 3.960 nan 0.000 0.292 143 G C -2.982 172.164 174.900 0.410 0.000 1.465 143 G CA 0.505 45.798 45.100 0.323 0.000 0.824 143 G HN -0.880 7.530 8.290 0.242 0.025 0.509 144 T N 1.899 116.740 114.554 0.479 0.000 2.952 144 T HA 0.752 nan 4.350 nan 0.000 0.305 144 T C -1.603 173.230 174.700 0.223 0.000 1.064 144 T CA -0.141 62.134 62.100 0.292 0.000 1.008 144 T CB 3.032 71.942 68.868 0.069 0.000 1.078 144 T HN 0.278 8.889 8.240 0.618 0.000 0.459 145 V N 0.892 120.910 119.914 0.173 0.000 2.555 145 V HA 1.133 nan 4.120 nan 0.000 0.302 145 V C -2.134 173.867 176.094 -0.155 0.000 1.038 145 V CA -2.743 59.545 62.300 -0.020 0.000 0.887 145 V CB 1.436 33.299 31.823 0.067 0.000 0.991 145 V HN 0.446 8.796 8.190 0.267 0.000 0.434 146 L N 2.970 123.995 121.223 -0.330 0.000 2.386 146 L HA 0.854 nan 4.340 nan 0.000 0.271 146 L C -1.357 175.330 176.870 -0.306 0.000 0.993 146 L CA -1.204 53.468 54.840 -0.279 0.000 0.819 146 L CB 3.500 45.311 42.059 -0.413 0.000 1.294 146 L HN 0.717 8.733 8.230 -0.357 0.000 0.414 147 F N -0.303 119.661 119.950 0.023 0.000 2.495 147 F HA 0.573 nan 4.527 nan 0.000 0.327 147 F C 0.365 176.096 175.800 -0.115 0.000 1.103 147 F CA -1.666 56.193 58.000 -0.235 0.000 0.949 147 F CB 1.847 40.523 39.000 -0.540 0.000 1.142 147 F HN 0.593 9.089 8.300 0.325 0.000 0.457 148 G N 3.044 111.833 108.800 -0.019 0.000 2.366 148 G HA2 -0.544 nan 3.960 nan 0.000 0.299 148 G HA3 -0.544 nan 3.960 nan 0.000 0.299 148 G C -0.975 174.162 174.900 0.395 0.000 1.020 148 G CA 0.714 46.037 45.100 0.371 0.000 1.026 148 G HN 0.587 8.749 8.290 -0.213 0.000 0.512 149 Y N 1.197 121.586 120.300 0.149 0.000 2.754 149 Y HA -0.200 nan 4.550 nan 0.000 0.349 149 Y C 0.571 176.523 175.900 0.086 0.000 1.179 149 Y CA -2.164 55.992 58.100 0.093 0.000 1.538 149 Y CB -0.325 38.164 38.460 0.048 0.000 1.200 149 Y HN -0.421 8.083 8.280 0.376 0.002 0.522 150 T N 4.411 119.064 114.554 0.164 0.000 2.881 150 T HA -0.242 nan 4.350 nan 0.000 0.270 150 T C 0.183 174.765 174.700 -0.198 0.000 1.068 150 T CA 2.101 64.195 62.100 -0.010 0.000 1.131 150 T CB -0.408 68.472 68.868 0.021 0.000 0.871 150 T HN 0.028 8.443 8.240 0.292 0.000 0.479 151 K N -1.833 118.274 120.400 -0.489 0.000 2.493 151 K HA 0.252 nan 4.320 nan 0.000 0.207 151 K C -0.031 175.991 176.600 -0.962 0.000 1.033 151 K CA -1.654 54.276 56.287 -0.596 0.000 1.161 151 K CB -1.170 31.101 32.500 -0.381 0.000 0.873 151 K HN -0.301 7.601 8.250 -0.525 0.033 0.491 152 N N 2.031 120.159 118.700 -0.954 0.000 2.018 152 N HA -0.392 nan 4.740 nan 0.000 0.196 152 N C 1.195 176.556 175.510 -0.249 0.000 1.043 152 N CA 4.106 56.822 53.050 -0.557 0.000 0.856 152 N CB 0.042 38.453 38.487 -0.127 0.000 1.042 152 N HN -0.296 7.486 8.380 -0.698 0.179 0.423 153 L N -1.544 119.578 121.223 -0.169 0.000 1.994 153 L HA -0.327 nan 4.340 nan 0.000 0.208 153 L C 2.312 179.127 176.870 -0.092 0.000 1.071 153 L CA 3.458 58.242 54.840 -0.092 0.000 0.745 153 L CB -0.369 41.652 42.059 -0.064 0.000 0.892 153 L HN -0.170 7.957 8.230 -0.172 0.000 0.431 154 Q N -0.995 118.732 119.800 -0.122 0.000 2.096 154 Q HA -0.343 nan 4.340 nan 0.000 0.204 154 Q C 1.347 177.304 176.000 -0.071 0.000 0.982 154 Q CA 3.058 58.807 55.803 -0.090 0.000 0.850 154 Q CB -0.383 28.297 28.738 -0.096 0.000 0.901 154 Q HN 0.219 8.394 8.270 -0.157 0.000 0.422 155 N N -3.290 115.350 118.700 -0.100 0.000 2.313 155 N HA 0.128 nan 4.740 nan 0.000 0.207 155 N C -1.362 174.158 175.510 0.017 0.000 1.141 155 N CA -0.486 52.553 53.050 -0.018 0.000 0.830 155 N CB 0.048 38.562 38.487 0.046 0.000 1.008 155 N HN -0.156 8.108 8.380 -0.194 0.000 0.481 156 R N -3.759 116.735 120.500 -0.010 0.000 3.627 156 R HA -0.394 nan 4.340 nan 0.000 0.281 156 R C 0.290 176.614 176.300 0.040 0.000 1.140 156 R CA 0.957 57.062 56.100 0.009 0.000 0.761 156 R CB -3.058 27.250 30.300 0.013 0.000 1.181 156 R HN -0.045 7.994 8.270 -0.040 0.207 0.472 157 G N -2.743 106.099 108.800 0.069 0.000 2.147 157 G HA2 -0.493 nan 3.960 nan 0.000 0.244 157 G HA3 -0.493 nan 3.960 nan 0.000 0.244 157 G C -1.820 173.191 174.900 0.186 0.000 1.005 157 G CA 0.274 45.458 45.100 0.141 0.000 0.713 157 G HN 0.626 8.902 8.290 0.024 0.028 0.515 158 R N -4.754 115.883 120.500 0.228 0.000 2.870 158 R HA 0.465 nan 4.340 nan 0.000 0.262 158 R C -2.050 174.378 176.300 0.214 0.000 1.112 158 R CA -2.522 53.684 56.100 0.176 0.000 0.976 158 R CB 2.511 32.874 30.300 0.104 0.000 1.261 158 R HN -0.559 7.740 8.270 0.221 0.103 0.453 159 I N -0.094 120.568 120.570 0.152 0.000 2.354 159 I HA 0.404 nan 4.170 nan 0.000 0.292 159 I C -1.964 174.233 176.117 0.133 0.000 0.989 159 I CA -3.682 57.695 61.300 0.128 0.000 1.188 159 I CB 1.366 39.402 38.000 0.060 0.000 1.342 159 I HN 0.494 8.799 8.210 0.159 0.000 0.457 160 P HA -0.101 nan 4.420 nan 0.000 0.264 160 P C -1.583 175.766 177.300 0.081 0.000 1.193 160 P CA 0.918 64.064 63.100 0.077 0.000 0.763 160 P CB 0.147 31.880 31.700 0.055 0.000 0.810 161 N N -3.382 115.364 118.700 0.076 0.000 2.909 161 N HA -0.429 nan 4.740 nan 0.000 0.242 161 N C -2.060 173.529 175.510 0.132 0.000 0.975 161 N CA 1.286 54.380 53.050 0.073 0.000 0.921 161 N CB -1.648 36.869 38.487 0.049 0.000 1.112 161 N HN 0.281 8.699 8.380 0.063 0.000 0.581 162 Y N 0.761 121.052 120.300 -0.015 0.000 2.425 162 Y HA 0.282 nan 4.550 nan 0.000 0.344 162 Y C -2.829 173.068 175.900 -0.005 0.000 0.969 162 Y CA -2.621 55.468 58.100 -0.019 0.000 1.052 162 Y CB 2.548 40.993 38.460 -0.026 0.000 1.215 162 Y HN -0.738 7.600 8.280 0.192 0.058 0.451 163 P HA -0.035 nan 4.420 nan 0.000 0.264 163 P C -0.544 176.607 177.300 -0.248 0.000 1.193 163 P CA 0.098 63.008 63.100 -0.317 0.000 0.763 163 P CB 0.612 32.095 31.700 -0.362 0.000 0.810 164 A N 6.525 129.288 122.820 -0.095 0.000 1.902 164 A HA -0.263 nan 4.320 nan 0.000 0.217 164 A C 1.805 179.379 177.584 -0.017 0.000 1.181 164 A CA 2.860 54.879 52.037 -0.031 0.000 0.623 164 A CB -0.916 18.076 19.000 -0.014 0.000 0.818 164 A HN 0.484 8.588 8.150 -0.076 0.000 0.443 165 D N -4.058 116.323 120.400 -0.032 0.000 2.354 165 D HA -0.265 nan 4.640 nan 0.000 0.216 165 D C 1.149 177.504 176.300 0.092 0.000 0.970 165 D CA 2.477 56.490 54.000 0.021 0.000 0.905 165 D CB -1.209 39.584 40.800 -0.012 0.000 0.903 165 D HN 0.417 8.751 8.370 -0.061 0.000 0.508 166 R N -3.209 117.297 120.500 0.011 0.000 2.312 166 R HA 0.158 nan 4.340 nan 0.000 0.205 166 R C -0.590 175.961 176.300 0.418 0.000 0.904 166 R CA 0.131 56.296 56.100 0.108 0.000 1.052 166 R CB 1.037 31.168 30.300 -0.282 0.000 1.014 166 R HN -0.525 7.490 8.270 -0.114 0.187 0.503 167 T N 1.058 115.772 114.554 0.266 0.000 2.794 167 T HA 0.507 nan 4.350 nan 0.000 0.280 167 T C -1.343 173.252 174.700 -0.175 0.000 0.987 167 T CA -0.151 62.044 62.100 0.157 0.000 0.993 167 T CB 0.902 69.847 68.868 0.128 0.000 0.939 167 T HN -0.335 7.804 8.240 0.139 0.184 0.449 168 K N 7.177 127.308 120.400 -0.448 0.000 2.502 168 K HA 0.403 nan 4.320 nan 0.000 0.254 168 K C -2.147 174.065 176.600 -0.647 0.000 0.947 168 K CA -1.073 54.737 56.287 -0.794 0.000 0.834 168 K CB 3.068 34.670 32.500 -1.497 0.000 1.112 168 K HN 0.638 8.720 8.250 -0.280 0.000 0.427 169 V N 5.997 125.570 119.914 -0.568 0.000 2.398 169 V HA 0.579 nan 4.120 nan 0.000 0.286 169 V C -0.623 175.176 176.094 -0.492 0.000 1.026 169 V CA -0.954 61.106 62.300 -0.399 0.000 0.868 169 V CB 0.345 32.089 31.823 -0.131 0.000 0.982 169 V HN 0.303 8.186 8.190 -0.511 0.000 0.443 170 F N 7.168 127.011 119.950 -0.178 0.000 2.361 170 F HA 0.304 nan 4.527 nan 0.000 0.364 170 F C -1.483 174.410 175.800 0.155 0.000 1.117 170 F CA -1.441 56.558 58.000 -0.001 0.000 1.071 170 F CB 1.677 40.690 39.000 0.020 0.000 1.188 170 F HN 1.036 9.164 8.300 -0.106 0.109 0.464 171 c N 5.863 124.696 118.600 0.388 0.000 2.383 171 c HA 0.322 nan 4.570 nan 0.000 0.330 171 c C -1.095 173.226 174.090 0.384 0.000 1.168 171 c CA -1.611 54.971 56.329 0.423 0.000 1.374 171 c CB 1.047 43.708 42.510 0.250 0.000 2.014 171 c HN 0.571 8.970 8.230 0.282 0.000 0.439 172 N N 5.274 124.229 118.700 0.425 0.000 2.482 172 N HA 0.078 nan 4.740 nan 0.000 0.260 172 N C 0.202 175.797 175.510 0.142 0.000 1.236 172 N CA -0.037 53.126 53.050 0.188 0.000 0.938 172 N CB 1.124 39.602 38.487 -0.015 0.000 1.128 172 N HN 0.134 8.904 8.380 0.649 0.000 0.448 173 T N 2.216 116.825 114.554 0.092 0.000 2.853 173 T HA -0.132 nan 4.350 nan 0.000 0.298 173 T C 0.775 175.512 174.700 0.063 0.000 0.978 173 T CA 2.273 64.416 62.100 0.072 0.000 1.152 173 T CB -0.187 68.712 68.868 0.051 0.000 0.914 173 T HN 0.213 8.502 8.240 0.081 0.000 0.539 174 G N 7.508 116.348 108.800 0.067 0.000 2.194 174 G HA2 -0.341 nan 3.960 nan 0.000 0.236 174 G HA3 -0.341 nan 3.960 nan 0.000 0.236 174 G C -1.340 173.610 174.900 0.083 0.000 0.987 174 G CA -0.352 44.784 45.100 0.060 0.000 0.635 174 G HN 0.403 8.734 8.290 0.069 0.000 0.520 175 D N 1.759 122.234 120.400 0.125 0.000 2.393 175 D HA 0.153 nan 4.640 nan 0.000 0.232 175 D C 1.081 177.465 176.300 0.140 0.000 1.192 175 D CA -1.315 52.796 54.000 0.186 0.000 0.882 175 D CB -0.211 40.787 40.800 0.330 0.000 1.038 175 D HN -0.391 7.890 8.370 0.129 0.166 0.499 176 L N 5.558 126.832 121.223 0.084 0.000 2.191 176 L HA -0.284 nan 4.340 nan 0.000 0.212 176 L C 1.377 178.264 176.870 0.027 0.000 1.103 176 L CA 2.280 57.145 54.840 0.042 0.000 0.769 176 L CB -0.299 41.769 42.059 0.014 0.000 0.908 176 L HN 0.015 8.291 8.230 0.077 0.000 0.438 177 V N -5.437 114.493 119.914 0.026 0.000 2.913 177 V HA -0.167 nan 4.120 nan 0.000 0.260 177 V C 1.542 177.661 176.094 0.042 0.000 1.098 177 V CA 2.558 64.860 62.300 0.004 0.000 1.121 177 V CB -1.158 30.635 31.823 -0.049 0.000 0.714 177 V HN -0.479 7.906 8.190 0.038 -0.172 0.487 178 c N -1.215 117.440 118.600 0.092 0.000 2.594 178 c HA 0.061 nan 4.570 nan 0.000 0.265 178 c C 0.561 174.668 174.090 0.028 0.000 1.351 178 c CA 1.433 57.811 56.329 0.082 0.000 1.744 178 c CB -1.113 41.489 42.510 0.154 0.000 1.890 178 c HN -0.382 7.864 8.230 0.120 0.057 0.551 179 T N -4.707 109.861 114.554 0.023 0.000 3.248 179 T HA 0.269 nan 4.350 nan 0.000 0.271 179 T C 0.932 175.624 174.700 -0.012 0.000 1.005 179 T CA -0.910 61.194 62.100 0.007 0.000 0.902 179 T CB -0.765 68.114 68.868 0.019 0.000 1.102 179 T HN -0.347 7.729 8.240 0.033 0.184 0.548 180 G N 1.145 109.928 108.800 -0.029 0.000 2.195 180 G HA2 -0.355 nan 3.960 nan 0.000 0.246 180 G HA3 -0.355 nan 3.960 nan 0.000 0.246 180 G C -0.848 174.032 174.900 -0.033 0.000 0.984 180 G CA 0.234 45.310 45.100 -0.039 0.000 0.633 180 G HN 0.051 8.249 8.290 -0.034 0.072 0.525 181 S N 0.170 115.854 115.700 -0.027 0.000 2.537 181 S HA 0.251 nan 4.470 nan 0.000 0.301 181 S C -0.125 174.451 174.600 -0.040 0.000 1.092 181 S CA -1.735 56.448 58.200 -0.028 0.000 1.048 181 S CB 2.350 65.538 63.200 -0.020 0.000 1.053 181 S HN -0.696 7.552 8.310 -0.020 0.050 0.501 182 L N 2.507 123.704 121.223 -0.043 0.000 2.466 182 L HA 0.154 nan 4.340 nan 0.000 0.248 182 L C -1.080 175.753 176.870 -0.062 0.000 1.240 182 L CA -0.346 54.459 54.840 -0.059 0.000 1.180 182 L CB -1.326 40.705 42.059 -0.047 0.000 1.413 182 L HN 0.347 8.556 8.230 -0.035 0.000 0.406 183 I N 1.460 121.986 120.570 -0.072 0.000 2.499 183 I HA 0.123 nan 4.170 nan 0.000 0.288 183 I C -1.283 174.782 176.117 -0.088 0.000 1.048 183 I CA -0.958 60.307 61.300 -0.058 0.000 1.062 183 I CB 2.504 40.486 38.000 -0.030 0.000 1.238 183 I HN -0.688 7.427 8.210 -0.080 0.047 0.426 184 V N 7.020 126.889 119.914 -0.075 0.000 2.333 184 V HA 0.165 nan 4.120 nan 0.000 0.274 184 V C -0.862 175.243 176.094 0.019 0.000 1.028 184 V CA -0.272 61.988 62.300 -0.066 0.000 0.851 184 V CB -0.187 31.614 31.823 -0.035 0.000 1.000 184 V HN 0.354 8.513 8.190 -0.050 0.000 0.456 185 A N 7.693 130.547 122.820 0.057 0.000 2.313 185 A HA 0.418 nan 4.320 nan 0.000 0.323 185 A C -0.076 177.570 177.584 0.102 0.000 1.133 185 A CA -1.301 50.776 52.037 0.067 0.000 0.847 185 A CB 1.926 20.958 19.000 0.054 0.000 1.308 185 A HN 0.086 8.274 8.150 0.064 0.000 0.475 186 A N -0.909 121.951 122.820 0.067 0.000 1.948 186 A HA -0.171 nan 4.320 nan 0.000 0.220 186 A C -0.542 177.066 177.584 0.039 0.000 1.177 186 A CA 3.871 55.940 52.037 0.054 0.000 0.636 186 A CB -2.246 16.769 19.000 0.025 0.000 0.815 186 A HN 0.712 8.892 8.150 0.049 0.000 0.449 187 P HA -0.178 nan 4.420 nan 0.000 0.225 187 P C 1.153 178.420 177.300 -0.055 0.000 1.148 187 P CA 2.291 65.374 63.100 -0.028 0.000 0.779 187 P CB -0.300 31.407 31.700 0.012 0.000 0.780 188 H N -0.656 118.433 119.070 0.031 0.000 2.495 188 H HA -0.132 nan 4.556 nan 0.000 0.287 188 H C 0.622 176.097 175.328 0.245 0.000 1.033 188 H CA 2.471 58.648 56.048 0.215 0.000 1.307 188 H CB 0.226 30.128 29.762 0.235 0.000 1.401 188 H HN -0.292 7.978 8.280 0.231 0.149 0.555 189 L N -2.894 118.379 121.223 0.084 0.000 2.653 189 L HA 0.086 nan 4.340 nan 0.000 0.231 189 L C -0.575 176.239 176.870 -0.095 0.000 1.153 189 L CA -1.103 53.765 54.840 0.047 0.000 0.933 189 L CB -0.676 41.436 42.059 0.088 0.000 1.175 189 L HN -0.491 7.629 8.230 0.096 0.167 0.473 190 A N -1.362 121.294 122.820 -0.274 0.000 3.041 190 A HA 0.317 nan 4.320 nan 0.000 0.307 190 A C -0.324 176.994 177.584 -0.444 0.000 1.116 190 A CA 0.051 51.907 52.037 -0.303 0.000 1.001 190 A CB 0.011 18.868 19.000 -0.238 0.000 1.112 190 A HN -0.868 6.871 8.150 -0.385 0.180 0.556 191 Y N -2.684 117.499 120.300 -0.195 0.000 2.458 191 Y HA 0.031 nan 4.550 nan 0.000 0.256 191 Y C 1.242 176.936 175.900 -0.343 0.000 1.159 191 Y CA -0.403 57.539 58.100 -0.264 0.000 1.261 191 Y CB 0.180 38.378 38.460 -0.436 0.000 1.119 191 Y HN -0.112 8.032 8.280 -0.227 0.000 0.524 192 G N 1.126 109.818 108.800 -0.179 0.000 2.476 192 G HA2 -0.332 nan 3.960 nan 0.000 0.218 192 G HA3 -0.332 nan 3.960 nan 0.000 0.218 192 G C -1.212 173.601 174.900 -0.145 0.000 1.164 192 G CA 2.533 47.524 45.100 -0.182 0.000 0.768 192 G HN 0.685 8.818 8.290 -0.172 0.053 0.560 193 P HA -0.143 nan 4.420 nan 0.000 0.216 193 P C 1.158 178.411 177.300 -0.077 0.000 1.150 193 P CA 2.672 65.730 63.100 -0.070 0.000 0.837 193 P CB -0.223 31.451 31.700 -0.043 0.000 0.786 194 D N -2.151 118.193 120.400 -0.094 0.000 2.117 194 D HA -0.237 nan 4.640 nan 0.000 0.198 194 D C 1.862 178.037 176.300 -0.208 0.000 0.982 194 D CA 3.120 56.994 54.000 -0.211 0.000 0.828 194 D CB -0.856 39.746 40.800 -0.329 0.000 0.967 194 D HN -0.683 7.649 8.370 -0.063 0.000 0.464 195 A N -0.840 121.862 122.820 -0.197 0.000 1.972 195 A HA -0.216 nan 4.320 nan 0.000 0.219 195 A C 1.264 178.773 177.584 -0.126 0.000 1.169 195 A CA 2.546 54.466 52.037 -0.195 0.000 0.635 195 A CB -0.454 18.288 19.000 -0.430 0.000 0.810 195 A HN -0.132 7.874 8.150 -0.240 0.000 0.446 196 R N -3.285 117.142 120.500 -0.120 0.000 2.161 196 R HA -0.099 nan 4.340 nan 0.000 0.213 196 R C 0.961 177.226 176.300 -0.059 0.000 1.055 196 R CA 1.718 57.766 56.100 -0.088 0.000 0.996 196 R CB 0.616 30.868 30.300 -0.079 0.000 0.901 196 R HN -0.245 7.832 8.270 -0.133 0.113 0.456 197 G N -2.099 106.673 108.800 -0.047 0.000 2.443 197 G HA2 0.434 nan 3.960 nan 0.000 0.188 197 G HA3 0.434 nan 3.960 nan 0.000 0.188 197 G C -1.989 172.929 174.900 0.030 0.000 1.654 197 G CA 0.336 45.429 45.100 -0.012 0.000 0.685 197 G HN -0.308 7.833 8.290 -0.067 0.109 0.694 198 P HA -0.194 nan 4.420 nan 0.000 0.217 198 P C 1.092 178.559 177.300 0.278 0.000 1.148 198 P CA 2.444 65.657 63.100 0.188 0.000 0.828 198 P CB -0.248 31.624 31.700 0.287 0.000 0.783 199 A N -1.388 121.495 122.820 0.105 0.000 1.841 199 A HA -0.099 nan 4.320 nan 0.000 0.214 199 A C -0.827 176.893 177.584 0.227 0.000 1.195 199 A CA 4.701 56.855 52.037 0.195 0.000 0.611 199 A CB -2.600 16.422 19.000 0.036 0.000 0.835 199 A HN 0.310 8.390 8.150 -0.085 0.019 0.443 200 P HA -0.204 nan 4.420 nan 0.000 0.218 200 P C 1.700 179.035 177.300 0.059 0.000 1.149 200 P CA 2.556 65.674 63.100 0.031 0.000 0.817 200 P CB -0.499 31.168 31.700 -0.055 0.000 0.785 201 E N -0.435 119.818 120.200 0.089 0.000 2.038 201 E HA -0.360 nan 4.350 nan 0.000 0.195 201 E C 1.923 178.607 176.600 0.140 0.000 1.000 201 E CA 3.335 59.785 56.400 0.084 0.000 0.803 201 E CB -0.204 29.558 29.700 0.104 0.000 0.750 201 E HN -0.520 7.873 8.360 0.095 0.024 0.448 202 F N 0.347 120.345 119.950 0.080 0.000 2.095 202 F HA -0.379 nan 4.527 nan 0.000 0.298 202 F C 1.500 177.349 175.800 0.082 0.000 1.104 202 F CA 3.412 61.461 58.000 0.083 0.000 1.232 202 F CB 0.175 39.242 39.000 0.112 0.000 0.987 202 F HN -0.453 8.079 8.300 0.387 0.000 0.475 203 L N -1.397 119.929 121.223 0.171 0.000 2.012 203 L HA -0.519 nan 4.340 nan 0.000 0.210 203 L C 2.128 179.014 176.870 0.027 0.000 1.073 203 L CA 3.461 58.343 54.840 0.071 0.000 0.748 203 L CB -0.394 41.757 42.059 0.155 0.000 0.891 203 L HN -0.428 8.006 8.230 0.339 0.000 0.431 204 I N -1.574 119.028 120.570 0.053 0.000 2.163 204 I HA -0.652 nan 4.170 nan 0.000 0.243 204 I C 1.825 177.964 176.117 0.037 0.000 1.085 204 I CA 4.474 65.821 61.300 0.079 0.000 1.347 204 I CB -0.424 37.519 38.000 -0.095 0.000 1.044 204 I HN 0.305 8.541 8.210 0.043 0.000 0.408 205 E N 0.321 120.493 120.200 -0.046 0.000 2.058 205 E HA -0.439 nan 4.350 nan 0.000 0.194 205 E C 2.417 178.944 176.600 -0.121 0.000 0.997 205 E CA 3.669 60.022 56.400 -0.079 0.000 0.801 205 E CB -0.185 29.455 29.700 -0.100 0.000 0.746 205 E HN -0.129 8.204 8.360 -0.046 0.000 0.450 206 K N -1.965 118.296 120.400 -0.232 0.000 2.097 206 K HA -0.204 nan 4.320 nan 0.000 0.205 206 K C 2.758 179.311 176.600 -0.079 0.000 1.050 206 K CA 1.960 58.118 56.287 -0.214 0.000 0.938 206 K CB -0.552 31.745 32.500 -0.338 0.000 0.718 206 K HN -0.319 7.664 8.250 -0.321 0.075 0.442 207 V N 0.299 120.207 119.914 -0.010 0.000 2.358 207 V HA -0.361 nan 4.120 nan 0.000 0.246 207 V C 2.293 178.404 176.094 0.029 0.000 1.047 207 V CA 4.219 66.531 62.300 0.021 0.000 1.035 207 V CB -0.701 31.161 31.823 0.066 0.000 0.658 207 V HN 0.160 8.354 8.190 0.006 0.000 0.452 208 R N -1.041 119.499 120.500 0.067 0.000 2.096 208 R HA -0.315 nan 4.340 nan 0.000 0.235 208 R C 2.464 178.769 176.300 0.008 0.000 1.127 208 R CA 2.697 58.831 56.100 0.056 0.000 0.968 208 R CB -0.595 29.738 30.300 0.054 0.000 0.861 208 R HN 0.345 8.664 8.270 0.081 0.000 0.440 209 A N -0.660 122.149 122.820 -0.018 0.000 1.972 209 A HA -0.179 nan 4.320 nan 0.000 0.219 209 A C 1.276 178.844 177.584 -0.027 0.000 1.169 209 A CA 2.800 54.819 52.037 -0.029 0.000 0.635 209 A CB -0.493 18.476 19.000 -0.051 0.000 0.810 209 A HN -0.169 7.862 8.150 -0.028 0.102 0.446 210 V N -7.360 112.537 119.914 -0.028 0.000 3.506 210 V HA 0.089 nan 4.120 nan 0.000 0.263 210 V C 0.902 176.980 176.094 -0.027 0.000 1.203 210 V CA 1.389 63.672 62.300 -0.028 0.000 1.133 210 V CB -0.154 31.651 31.823 -0.030 0.000 0.802 210 V HN -0.687 7.376 8.190 -0.028 0.111 0.459 211 R N -1.484 119.003 120.500 -0.022 0.000 2.243 211 R HA 0.219 nan 4.340 nan 0.000 0.193 211 R C 0.689 176.984 176.300 -0.009 0.000 0.933 211 R CA 0.210 56.296 56.100 -0.023 0.000 1.105 211 R CB 2.522 32.799 30.300 -0.038 0.000 1.169 211 R HN -0.021 8.134 8.270 -0.014 0.106 0.599 212 G N -0.871 107.932 108.800 0.005 0.000 2.650 212 G HA2 -0.352 nan 3.960 nan 0.000 0.264 212 G HA3 -0.352 nan 3.960 nan 0.000 0.264 212 G C -1.942 172.972 174.900 0.023 0.000 1.263 212 G CA 0.239 45.345 45.100 0.010 0.000 0.960 212 G HN 0.298 8.473 8.290 0.010 0.121 0.548 213 S N 0.000 115.709 115.700 0.015 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.212 58.200 0.021 0.000 1.107 213 S CB 0.000 63.213 63.200 0.021 0.000 0.593 213 S HN 0.000 8.314 8.310 0.007 0.000 0.517