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 3ge6_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTQTATDFXE IVKGRRSIRN YDTNVKISKE EXTQILEEAT LAPSSVNXQP DATA SEQUENCE WRFLVIDSEE GKATLAPLAK FNQVQVETSS AVIAVFGDXK AIDQLENIYD DATA SEQUENCE TAVEKGLXPQ EVRDRQVPAI QGXYENVPAS ALKDSILIDS GLVSXQLXLV DATA SEQUENCE ARAHGYDTNP IGGYEKDQIA EAFGXEKDRY VPVXLLSIGK AVDAGYPSVR DATA SEQUENCE LPINDIADWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.675 174.700 -0.042 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.891 68.868 0.038 0.000 0.612 3 T N -0.033 114.460 114.554 -0.102 0.000 2.942 3 T HA 0.697 5.047 4.350 0.000 0.000 0.289 3 T C -0.704 173.897 174.700 -0.164 0.000 1.044 3 T CA -0.618 61.370 62.100 -0.186 0.000 1.023 3 T CB 2.205 70.807 68.868 -0.444 0.000 1.123 3 T HN 0.314 nan 8.240 nan 0.000 0.512 4 Q N 1.246 120.954 119.800 -0.155 0.000 2.331 4 Q HA 0.392 4.732 4.340 0.000 0.000 0.257 4 Q C -0.391 175.525 176.000 -0.139 0.000 0.957 4 Q CA -0.100 55.632 55.803 -0.119 0.000 0.923 4 Q CB 0.555 29.242 28.738 -0.085 0.000 1.212 4 Q HN 0.805 nan 8.270 nan 0.000 0.443 5 T N 3.165 117.638 114.554 -0.136 0.000 2.905 5 T HA 0.378 4.728 4.350 0.000 0.000 0.299 5 T C -0.483 174.155 174.700 -0.104 0.000 1.024 5 T CA 0.751 62.765 62.100 -0.143 0.000 1.151 5 T CB 0.067 68.850 68.868 -0.142 0.000 0.987 5 T HN 0.654 nan 8.240 nan 0.000 0.535 6 A N 2.806 125.568 122.820 -0.096 0.000 2.355 6 A HA 0.702 5.022 4.320 0.000 0.000 0.324 6 A C 1.080 178.635 177.584 -0.048 0.000 1.117 6 A CA -0.472 51.527 52.037 -0.062 0.000 0.785 6 A CB 1.274 20.242 19.000 -0.053 0.000 1.254 6 A HN 0.866 nan 8.150 nan 0.000 0.453 7 T N -2.021 112.519 114.554 -0.024 0.000 2.954 7 T HA 0.170 4.520 4.350 0.000 0.000 0.252 7 T C 0.118 174.841 174.700 0.038 0.000 0.983 7 T CA 0.646 62.747 62.100 0.001 0.000 0.941 7 T CB -0.439 68.426 68.868 -0.005 0.000 1.141 7 T HN 0.568 nan 8.240 nan 0.000 0.500 8 D N 1.631 122.047 120.400 0.027 0.000 2.338 8 D HA 0.326 4.966 4.640 0.000 0.000 0.255 8 D C 0.050 176.394 176.300 0.073 0.000 1.237 8 D CA -0.589 53.444 54.000 0.055 0.000 0.883 8 D CB 0.027 40.844 40.800 0.027 0.000 1.087 8 D HN 0.192 nan 8.370 nan 0.000 0.485 12 I N 1.425 121.907 120.570 -0.147 0.000 2.226 12 I HA -0.221 3.949 4.170 0.000 0.000 0.245 12 I C 2.247 178.237 176.117 -0.212 0.000 1.100 12 I CA 1.199 62.402 61.300 -0.162 0.000 1.374 12 I CB -0.022 37.884 38.000 -0.157 0.000 1.057 12 I HN -0.012 nan 8.210 nan 0.000 0.413 13 V N 0.542 120.250 119.914 -0.344 0.000 2.302 13 V HA -0.193 3.927 4.120 0.000 0.000 0.243 13 V C 2.324 178.318 176.094 -0.167 0.000 1.036 13 V CA 1.628 63.735 62.300 -0.322 0.000 1.020 13 V CB -0.522 30.988 31.823 -0.521 0.000 0.657 13 V HN 0.320 nan 8.190 nan 0.000 0.453 14 K N 0.367 120.684 120.400 -0.138 0.000 2.148 14 K HA -0.070 4.250 4.320 0.000 0.000 0.204 14 K C 1.997 178.565 176.600 -0.054 0.000 1.050 14 K CA 1.376 57.620 56.287 -0.072 0.000 0.942 14 K CB -0.466 32.005 32.500 -0.049 0.000 0.724 14 K HN 0.539 nan 8.250 nan 0.000 0.446 15 G N 1.206 109.968 108.800 -0.063 0.000 2.813 15 G HA2 -0.135 3.825 3.960 0.000 0.000 0.209 15 G HA3 -0.135 3.825 3.960 0.000 0.000 0.209 15 G C 0.427 175.303 174.900 -0.040 0.000 1.150 15 G CA -0.350 44.722 45.100 -0.046 0.000 0.785 15 G HN 0.112 nan 8.290 nan 0.000 0.535 16 R N 0.985 121.457 120.500 -0.047 0.000 2.421 16 R HA 0.270 4.610 4.340 0.000 0.000 0.305 16 R C -0.229 176.062 176.300 -0.015 0.000 1.039 16 R CA 0.186 56.268 56.100 -0.030 0.000 1.003 16 R CB 0.161 30.438 30.300 -0.039 0.000 0.959 16 R HN 0.193 nan 8.270 nan 0.000 0.427 17 R N 1.665 122.161 120.500 -0.006 0.000 2.888 17 R HA 0.278 4.618 4.340 0.000 0.000 0.264 17 R C -0.647 175.660 176.300 0.012 0.000 1.045 17 R CA -0.906 55.196 56.100 0.003 0.000 0.962 17 R CB 1.971 32.268 30.300 -0.006 0.000 1.210 17 R HN 0.465 nan 8.270 nan 0.000 0.479 18 S N 1.834 117.547 115.700 0.022 0.000 2.465 18 S HA 0.215 4.685 4.470 0.000 0.000 0.280 18 S C -0.017 174.579 174.600 -0.006 0.000 1.232 18 S CA -0.223 57.994 58.200 0.029 0.000 1.066 18 S CB 0.040 63.266 63.200 0.043 0.000 0.929 18 S HN 0.214 nan 8.310 nan 0.000 0.494 19 I N 4.102 124.659 120.570 -0.022 0.000 2.336 19 I HA 0.344 4.514 4.170 0.000 0.000 0.292 19 I C 1.178 177.125 176.117 -0.284 0.000 0.991 19 I CA -0.195 61.008 61.300 -0.161 0.000 1.227 19 I CB 1.343 39.239 38.000 -0.173 0.000 1.366 19 I HN 0.656 nan 8.210 nan 0.000 0.466 20 R N 3.415 123.729 120.500 -0.309 0.000 2.335 20 R HA 0.205 4.545 4.340 0.000 0.000 0.210 20 R C -0.267 175.824 176.300 -0.349 0.000 0.892 20 R CA 0.138 56.102 56.100 -0.227 0.000 1.048 20 R CB 0.360 30.622 30.300 -0.064 0.000 1.067 20 R HN 0.585 nan 8.270 nan 0.000 0.524 21 N N -0.102 118.264 118.700 -0.556 0.000 2.346 21 N HA 0.302 5.042 4.740 0.000 0.000 0.289 21 N C -1.705 173.481 175.510 -0.540 0.000 1.027 21 N CA -0.456 52.358 53.050 -0.394 0.000 0.864 21 N CB 1.474 39.834 38.487 -0.211 0.000 1.370 21 N HN -0.087 nan 8.380 nan 0.000 0.481 22 Y N -0.580 119.718 120.300 -0.003 0.000 2.633 22 Y HA 0.339 4.889 4.550 0.000 0.000 0.339 22 Y C -0.236 175.667 175.900 0.005 0.000 1.045 22 Y CA -1.077 57.025 58.100 0.003 0.000 1.098 22 Y CB 1.057 39.518 38.460 0.002 0.000 1.296 22 Y HN 0.358 nan 8.280 nan 0.000 0.494 23 D N 0.714 121.231 120.400 0.195 0.000 2.336 23 D HA 0.047 4.687 4.640 0.000 0.000 0.249 23 D C 0.965 177.321 176.300 0.095 0.000 1.213 23 D CA 0.193 54.258 54.000 0.109 0.000 0.870 23 D CB 1.209 42.065 40.800 0.093 0.000 1.076 23 D HN 0.760 nan 8.370 nan 0.000 0.483 24 T N 0.700 115.295 114.554 0.068 0.000 3.072 24 T HA -0.051 4.299 4.350 0.000 0.000 0.266 24 T C 1.085 175.803 174.700 0.030 0.000 1.127 24 T CA 0.640 62.768 62.100 0.048 0.000 1.107 24 T CB -0.219 68.672 68.868 0.039 0.000 0.910 24 T HN 0.419 nan 8.240 nan 0.000 0.513 25 N N 0.440 119.160 118.700 0.033 0.000 2.280 25 N HA 0.205 4.945 4.740 0.000 0.000 0.192 25 N C -0.728 174.799 175.510 0.029 0.000 1.109 25 N CA -0.237 52.828 53.050 0.025 0.000 0.855 25 N CB 0.637 39.138 38.487 0.023 0.000 0.974 25 N HN 0.242 nan 8.380 nan 0.000 0.482 26 V N 2.027 121.965 119.914 0.040 0.000 2.394 26 V HA 0.305 4.425 4.120 0.000 0.000 0.282 26 V C -0.070 176.033 176.094 0.014 0.000 1.031 26 V CA -0.442 61.888 62.300 0.051 0.000 0.881 26 V CB 1.401 33.285 31.823 0.100 0.000 0.982 26 V HN 0.021 nan 8.190 nan 0.000 0.451 27 K N 4.369 124.770 120.400 0.002 0.000 2.340 27 K HA 0.668 4.988 4.320 0.000 0.000 0.244 27 K C -0.883 175.681 176.600 -0.060 0.000 0.973 27 K CA -0.705 55.553 56.287 -0.048 0.000 0.828 27 K CB 2.922 35.399 32.500 -0.038 0.000 1.226 27 K HN 0.477 nan 8.250 nan 0.000 0.437 28 I N 1.541 122.027 120.570 -0.141 0.000 2.336 28 I HA 0.108 4.278 4.170 0.000 0.000 0.292 28 I C 0.893 176.950 176.117 -0.100 0.000 0.991 28 I CA -0.544 60.656 61.300 -0.166 0.000 1.227 28 I CB 1.668 39.440 38.000 -0.381 0.000 1.366 28 I HN 0.601 nan 8.210 nan 0.000 0.466 29 S N 4.792 120.466 115.700 -0.044 0.000 2.584 29 S HA 0.078 4.548 4.470 0.000 0.000 0.270 29 S C 1.058 175.626 174.600 -0.053 0.000 1.346 29 S CA -0.488 57.692 58.200 -0.034 0.000 1.018 29 S CB 1.375 64.573 63.200 -0.004 0.000 0.899 29 S HN 0.701 nan 8.310 nan 0.000 0.542 30 K N 1.064 121.437 120.400 -0.044 0.000 2.044 30 K HA -0.176 4.144 4.320 0.000 0.000 0.210 30 K C 1.998 178.570 176.600 -0.046 0.000 1.049 30 K CA 2.211 58.469 56.287 -0.048 0.000 0.927 30 K CB -0.652 31.828 32.500 -0.034 0.000 0.713 30 K HN 0.760 nan 8.250 nan 0.000 0.443 31 E N 0.981 121.165 120.200 -0.027 0.000 2.106 31 E HA -0.084 4.266 4.350 0.000 0.000 0.192 31 E C 0.383 176.972 176.600 -0.018 0.000 0.984 31 E CA 0.913 57.303 56.400 -0.017 0.000 0.806 31 E CB -0.112 29.588 29.700 -0.000 0.000 0.750 31 E HN 0.477 nan 8.360 nan 0.000 0.458 35 Q N 0.942 120.696 119.800 -0.076 0.000 2.084 35 Q HA 0.028 4.368 4.340 0.000 0.000 0.202 35 Q C 2.105 178.041 176.000 -0.107 0.000 0.978 35 Q CA 1.584 57.362 55.803 -0.042 0.000 0.844 35 Q CB -0.197 28.565 28.738 0.041 0.000 0.898 35 Q HN 0.588 nan 8.270 nan 0.000 0.426 36 I N 0.564 120.983 120.570 -0.253 0.000 2.163 36 I HA -0.332 3.838 4.170 0.000 0.000 0.243 36 I C 2.216 178.175 176.117 -0.264 0.000 1.085 36 I CA 1.046 62.136 61.300 -0.351 0.000 1.347 36 I CB -0.189 37.537 38.000 -0.456 0.000 1.044 36 I HN 0.276 nan 8.210 nan 0.000 0.408 37 L N 0.099 121.155 121.223 -0.279 0.000 2.093 37 L HA -0.197 4.143 4.340 0.000 0.000 0.208 37 L C 2.483 179.230 176.870 -0.206 0.000 1.085 37 L CA 1.368 56.007 54.840 -0.335 0.000 0.755 37 L CB -0.584 41.256 42.059 -0.365 0.000 0.904 37 L HN 0.249 nan 8.230 nan 0.000 0.435 38 E N 0.108 120.238 120.200 -0.117 0.000 2.085 38 E HA -0.253 4.097 4.350 0.000 0.000 0.194 38 E C 2.078 178.653 176.600 -0.041 0.000 0.994 38 E CA 1.445 57.818 56.400 -0.046 0.000 0.801 38 E CB -0.025 29.664 29.700 -0.019 0.000 0.743 38 E HN 0.533 nan 8.360 nan 0.000 0.453 39 E N 0.499 120.668 120.200 -0.052 0.000 2.047 39 E HA -0.138 4.212 4.350 0.000 0.000 0.191 39 E C 2.088 178.647 176.600 -0.068 0.000 0.987 39 E CA 0.851 57.234 56.400 -0.027 0.000 0.799 39 E CB -0.105 29.606 29.700 0.018 0.000 0.752 39 E HN 0.224 nan 8.360 nan 0.000 0.449 40 A N 1.174 123.913 122.820 -0.137 0.000 1.908 40 A HA -0.185 4.135 4.320 0.000 0.000 0.218 40 A C 2.386 179.816 177.584 -0.256 0.000 1.181 40 A CA 2.070 53.987 52.037 -0.199 0.000 0.627 40 A CB -1.063 17.767 19.000 -0.283 0.000 0.818 40 A HN 0.389 nan 8.150 nan 0.000 0.445 41 T N -1.726 112.693 114.554 -0.226 0.000 3.160 41 T HA 0.219 4.569 4.350 0.000 0.000 0.257 41 T C 1.357 176.071 174.700 0.023 0.000 1.147 41 T CA 0.556 62.532 62.100 -0.207 0.000 1.064 41 T CB -0.474 68.430 68.868 0.060 0.000 0.949 41 T HN 0.317 nan 8.240 nan 0.000 0.526 42 L N 0.784 122.004 121.223 -0.005 0.000 2.450 42 L HA 0.165 4.505 4.340 0.000 0.000 0.224 42 L C 1.983 178.892 176.870 0.066 0.000 1.149 42 L CA -0.056 54.813 54.840 0.048 0.000 0.816 42 L CB -1.070 41.003 42.059 0.023 0.000 0.932 42 L HN 0.387 nan 8.230 nan 0.000 0.449 43 A N 1.120 123.935 122.820 -0.008 0.000 2.583 43 A HA 0.151 4.471 4.320 0.000 0.000 0.231 43 A C -1.865 175.872 177.584 0.256 0.000 1.065 43 A CA -0.656 51.404 52.037 0.038 0.000 0.760 43 A CB -0.624 18.265 19.000 -0.185 0.000 1.001 43 A HN 0.047 nan 8.150 nan 0.000 0.509 44 P HA 0.442 nan 4.420 nan 0.000 0.276 44 P C -0.590 176.912 177.300 0.338 0.000 1.252 44 P CA -0.164 63.080 63.100 0.240 0.000 0.802 44 P CB 1.292 33.078 31.700 0.144 0.000 1.035 45 S N -1.330 114.490 115.700 0.200 0.000 2.570 45 S HA 0.376 4.846 4.470 0.000 0.000 0.270 45 S C -0.559 174.073 174.600 0.054 0.000 1.149 45 S CA -0.829 57.432 58.200 0.102 0.000 0.837 45 S CB 0.533 63.655 63.200 -0.130 0.000 1.124 45 S HN 0.279 nan 8.310 nan 0.000 0.465 46 S N 1.740 117.466 115.700 0.043 0.000 2.546 46 S HA 0.207 4.677 4.470 0.000 0.000 0.290 46 S C 1.322 175.951 174.600 0.048 0.000 1.290 46 S CA 0.270 58.511 58.200 0.069 0.000 1.069 46 S CB 0.178 63.440 63.200 0.103 0.000 0.846 46 S HN 2.072 nan 8.310 nan 0.000 0.495 47 V N 1.118 121.094 119.914 0.103 0.000 4.075 47 V HA -0.337 3.784 4.120 0.000 0.000 0.218 47 V C 0.197 176.378 176.094 0.146 0.000 0.527 47 V CA 1.003 63.389 62.300 0.144 0.000 0.911 47 V CB -2.783 29.142 31.823 0.169 0.000 0.963 47 V HN 1.091 nan 8.190 nan 0.000 1.147 51 P HA -0.056 nan 4.420 nan 0.000 0.245 51 P C -0.231 176.896 177.300 -0.288 0.000 1.206 51 P CA 0.311 63.145 63.100 -0.445 0.000 0.781 51 P CB -0.066 31.474 31.700 -0.267 0.000 0.994 52 W N 1.839 123.099 121.300 -0.068 0.000 2.181 52 W HA 0.470 5.130 4.660 0.000 0.000 0.335 52 W C 0.112 176.410 176.519 -0.369 0.000 1.310 52 W CA -0.604 56.600 57.345 -0.235 0.000 1.226 52 W CB -0.123 29.198 29.460 -0.232 0.000 1.155 52 W HN -0.252 nan 8.180 nan 0.000 0.565 53 R N 2.568 122.880 120.500 -0.314 0.000 2.725 53 R HA 0.588 4.928 4.340 0.000 0.000 0.277 53 R C -1.722 174.278 176.300 -0.499 0.000 0.987 53 R CA -1.474 54.449 56.100 -0.295 0.000 0.901 53 R CB 1.647 31.883 30.300 -0.106 0.000 1.207 53 R HN 0.579 nan 8.270 nan 0.000 0.463 54 F N 1.398 121.413 119.950 0.108 0.000 2.565 54 F HA 0.529 5.056 4.527 0.000 0.000 0.313 54 F C -0.002 175.794 175.800 -0.007 0.000 1.091 54 F CA -0.863 57.183 58.000 0.076 0.000 0.915 54 F CB 1.688 40.696 39.000 0.014 0.000 1.208 54 F HN 0.058 nan 8.300 nan 0.000 0.453 55 L N 3.389 124.716 121.223 0.173 0.000 2.296 55 L HA 0.604 4.944 4.340 0.000 0.000 0.286 55 L C -0.751 176.083 176.870 -0.061 0.000 1.023 55 L CA -1.049 53.777 54.840 -0.022 0.000 0.812 55 L CB 1.683 43.635 42.059 -0.178 0.000 1.223 55 L HN 0.332 nan 8.230 nan 0.000 0.421 56 V N 5.308 125.168 119.914 -0.091 0.000 2.288 56 V HA 0.283 4.403 4.120 0.000 0.000 0.266 56 V C 0.324 176.330 176.094 -0.148 0.000 1.048 56 V CA -0.175 62.051 62.300 -0.123 0.000 0.842 56 V CB 0.786 32.538 31.823 -0.118 0.000 1.064 56 V HN 0.511 nan 8.190 nan 0.000 0.472 57 I N 5.491 125.951 120.570 -0.183 0.000 2.281 57 I HA 0.297 4.467 4.170 0.000 0.000 0.293 57 I C 0.511 176.563 176.117 -0.108 0.000 1.085 57 I CA 0.004 61.203 61.300 -0.168 0.000 1.257 57 I CB 0.707 38.564 38.000 -0.239 0.000 1.430 57 I HN 0.693 nan 8.210 nan 0.000 0.489 58 D N 1.932 122.287 120.400 -0.076 0.000 2.449 58 D HA -0.006 4.634 4.640 0.000 0.000 0.255 58 D C 0.799 177.077 176.300 -0.036 0.000 1.121 58 D CA -0.023 53.934 54.000 -0.072 0.000 0.830 58 D CB 0.014 40.755 40.800 -0.099 0.000 1.280 58 D HN 0.384 nan 8.370 nan 0.000 0.522 59 S N -0.060 115.633 115.700 -0.011 0.000 2.600 59 S HA 0.102 4.572 4.470 0.000 0.000 0.265 59 S C 1.226 175.835 174.600 0.015 0.000 1.325 59 S CA -0.460 57.742 58.200 0.004 0.000 1.002 59 S CB 2.044 65.254 63.200 0.017 0.000 0.921 59 S HN 0.051 nan 8.310 nan 0.000 0.554 60 E N 0.908 121.115 120.200 0.011 0.000 2.051 60 E HA -0.185 4.165 4.350 0.000 0.000 0.192 60 E C 2.233 178.847 176.600 0.024 0.000 0.991 60 E CA 1.905 58.313 56.400 0.013 0.000 0.799 60 E CB -0.589 29.115 29.700 0.007 0.000 0.748 60 E HN 0.854 nan 8.360 nan 0.000 0.449 61 E N -0.418 119.798 120.200 0.027 0.000 2.106 61 E HA -0.088 4.262 4.350 0.000 0.000 0.192 61 E C 2.158 178.794 176.600 0.061 0.000 0.984 61 E CA 1.408 57.825 56.400 0.029 0.000 0.806 61 E CB -1.264 28.448 29.700 0.020 0.000 0.750 61 E HN 0.475 nan 8.360 nan 0.000 0.458 62 G N 0.889 109.756 108.800 0.112 0.000 2.421 62 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 62 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 62 G C 1.783 176.817 174.900 0.222 0.000 1.171 62 G CA 0.999 46.247 45.100 0.248 0.000 0.775 62 G HN 0.354 nan 8.290 nan 0.000 0.543 63 K N 1.053 121.517 120.400 0.107 0.000 2.063 63 K HA -0.021 4.299 4.320 0.000 0.000 0.208 63 K C 2.886 179.526 176.600 0.067 0.000 1.048 63 K CA 1.247 57.579 56.287 0.074 0.000 0.928 63 K CB -0.862 31.656 32.500 0.030 0.000 0.713 63 K HN 0.269 nan 8.250 nan 0.000 0.442 64 A N 0.912 123.759 122.820 0.045 0.000 1.908 64 A HA -0.164 4.156 4.320 0.000 0.000 0.218 64 A C 2.377 179.964 177.584 0.004 0.000 1.181 64 A CA 2.361 54.409 52.037 0.018 0.000 0.627 64 A CB -0.995 18.008 19.000 0.005 0.000 0.818 64 A HN 0.344 nan 8.150 nan 0.000 0.445 65 T N -0.175 114.375 114.554 -0.007 0.000 2.777 65 T HA -0.104 4.246 4.350 0.000 0.000 0.266 65 T C 1.813 176.497 174.700 -0.027 0.000 1.040 65 T CA 1.476 63.511 62.100 -0.109 0.000 1.141 65 T CB -0.291 68.369 68.868 -0.346 0.000 0.868 65 T HN 0.303 nan 8.240 nan 0.000 0.444 66 L N 1.412 122.732 121.223 0.161 0.000 2.109 66 L HA 0.212 4.552 4.340 0.000 0.000 0.207 66 L C 2.601 179.532 176.870 0.101 0.000 1.086 66 L CA 1.600 56.575 54.840 0.226 0.000 0.760 66 L CB -1.146 41.067 42.059 0.257 0.000 0.910 66 L HN 0.204 nan 8.230 nan 0.000 0.437 67 A N 0.487 123.341 122.820 0.057 0.000 1.884 67 A HA -0.184 4.136 4.320 0.000 0.000 0.219 67 A C 0.072 177.655 177.584 -0.001 0.000 1.197 67 A CA 2.297 54.346 52.037 0.020 0.000 0.637 67 A CB -2.226 16.777 19.000 0.006 0.000 0.827 67 A HN 0.448 nan 8.150 nan 0.000 0.450 68 P HA -0.102 nan 4.420 nan 0.000 0.219 68 P C 1.024 178.324 177.300 -0.000 0.000 1.146 68 P CA 0.875 63.963 63.100 -0.020 0.000 0.808 68 P CB -0.140 31.548 31.700 -0.019 0.000 0.779 69 L N -2.211 119.038 121.223 0.043 0.000 2.591 69 L HA 0.178 4.518 4.340 0.000 0.000 0.228 69 L C 1.695 178.640 176.870 0.125 0.000 1.133 69 L CA 0.370 55.266 54.840 0.094 0.000 0.880 69 L CB -0.451 41.702 42.059 0.157 0.000 1.033 69 L HN -0.083 nan 8.230 nan 0.000 0.450 70 A N -0.704 122.159 122.820 0.073 0.000 2.535 70 A HA 0.222 4.542 4.320 0.000 0.000 0.273 70 A C 0.912 178.524 177.584 0.046 0.000 1.267 70 A CA -0.298 51.796 52.037 0.094 0.000 0.940 70 A CB 0.059 19.091 19.000 0.053 0.000 1.101 70 A HN 0.258 nan 8.150 nan 0.000 0.521 71 K N -2.057 118.328 120.400 -0.026 0.000 1.979 71 K HA -0.268 4.052 4.320 0.000 0.000 0.143 71 K C -0.599 175.824 176.600 -0.295 0.000 1.185 71 K CA 2.163 58.401 56.287 -0.082 0.000 0.336 71 K CB -1.191 31.381 32.500 0.121 0.000 0.680 71 K HN 0.326 nan 8.250 nan 0.000 0.783 72 F N 1.880 121.863 119.950 0.055 0.000 2.848 72 F HA 0.284 4.811 4.527 0.000 0.000 0.321 72 F C 0.505 176.336 175.800 0.051 0.000 1.281 72 F CA -0.373 57.655 58.000 0.046 0.000 1.209 72 F CB 0.339 39.361 39.000 0.037 0.000 1.152 72 F HN 0.180 nan 8.300 nan 0.000 0.521 73 N N 0.702 119.475 118.700 0.121 0.000 2.553 73 N HA 0.056 4.797 4.740 0.000 0.000 0.298 73 N C 1.084 176.630 175.510 0.060 0.000 1.596 73 N CA 0.087 53.197 53.050 0.101 0.000 0.910 73 N CB 0.576 39.124 38.487 0.101 0.000 1.336 73 N HN 0.343 nan 8.380 nan 0.000 0.497 74 Q N 0.023 119.846 119.800 0.037 0.000 2.245 74 Q HA 0.061 4.402 4.340 0.000 0.000 0.201 74 Q C 1.983 178.008 176.000 0.041 0.000 0.955 74 Q CA 0.726 56.540 55.803 0.017 0.000 0.870 74 Q CB 0.135 28.861 28.738 -0.019 0.000 0.945 74 Q HN 0.189 nan 8.270 nan 0.000 0.461 75 V N 1.358 121.307 119.914 0.057 0.000 2.343 75 V HA -0.288 3.832 4.120 0.000 0.000 0.247 75 V C 2.141 178.291 176.094 0.092 0.000 1.051 75 V CA 1.877 64.213 62.300 0.060 0.000 1.036 75 V CB -0.502 31.349 31.823 0.047 0.000 0.654 75 V HN 0.297 nan 8.190 nan 0.000 0.451 76 Q N -0.270 119.595 119.800 0.108 0.000 2.046 76 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 76 Q C 2.266 178.353 176.000 0.145 0.000 0.975 76 Q CA 1.735 57.656 55.803 0.196 0.000 0.836 76 Q CB -0.656 28.184 28.738 0.171 0.000 0.896 76 Q HN 0.487 nan 8.270 nan 0.000 0.428 77 V N 1.169 121.125 119.914 0.069 0.000 2.287 77 V HA -0.256 3.864 4.120 0.000 0.000 0.248 77 V C 2.117 178.228 176.094 0.028 0.000 1.053 77 V CA 1.887 64.203 62.300 0.026 0.000 1.027 77 V CB -0.458 31.375 31.823 0.015 0.000 0.646 77 V HN 0.361 nan 8.190 nan 0.000 0.447 78 E N 0.482 120.708 120.200 0.043 0.000 2.046 78 E HA -0.148 4.202 4.350 0.000 0.000 0.190 78 E C 2.448 179.078 176.600 0.049 0.000 0.982 78 E CA 1.973 58.395 56.400 0.037 0.000 0.800 78 E CB -0.729 28.991 29.700 0.033 0.000 0.756 78 E HN 0.790 nan 8.360 nan 0.000 0.449 79 T N -0.387 114.224 114.554 0.095 0.000 3.023 79 T HA -0.025 4.325 4.350 0.000 0.000 0.266 79 T C 1.319 176.102 174.700 0.137 0.000 1.093 79 T CA 0.498 62.675 62.100 0.128 0.000 1.129 79 T CB -0.289 68.675 68.868 0.161 0.000 0.899 79 T HN 0.083 nan 8.240 nan 0.000 0.491 80 S N 1.312 117.058 115.700 0.076 0.000 2.566 80 S HA 0.166 4.636 4.470 0.000 0.000 0.280 80 S C 1.301 175.768 174.600 -0.222 0.000 1.343 80 S CA -0.191 57.846 58.200 -0.272 0.000 1.036 80 S CB 0.917 63.903 63.200 -0.356 0.000 0.866 80 S HN 0.277 nan 8.310 nan 0.000 0.526 81 S N 1.913 117.423 115.700 -0.316 0.000 2.382 81 S HA 0.264 4.734 4.470 0.000 0.000 0.228 81 S C 0.861 175.324 174.600 -0.228 0.000 1.027 81 S CA 0.937 58.995 58.200 -0.238 0.000 0.991 81 S CB -0.555 62.462 63.200 -0.304 0.000 0.823 81 S HN 1.230 nan 8.310 nan 0.000 0.469 82 A N -0.097 122.556 122.820 -0.279 0.000 2.601 82 A HA 0.641 4.961 4.320 0.000 0.000 0.291 82 A C -1.516 175.929 177.584 -0.232 0.000 1.075 82 A CA -0.611 51.292 52.037 -0.223 0.000 0.671 82 A CB 1.110 19.974 19.000 -0.227 0.000 1.277 82 A HN 0.020 nan 8.150 nan 0.000 0.417 83 V N 1.681 121.484 119.914 -0.184 0.000 2.384 83 V HA 0.409 4.529 4.120 0.000 0.000 0.287 83 V C -0.396 175.590 176.094 -0.180 0.000 1.020 83 V CA -0.170 62.023 62.300 -0.180 0.000 0.850 83 V CB 1.254 32.984 31.823 -0.155 0.000 0.987 83 V HN 0.633 nan 8.190 nan 0.000 0.436 84 I N 4.478 124.949 120.570 -0.165 0.000 2.297 84 I HA 0.520 4.690 4.170 0.000 0.000 0.291 84 I C 0.682 176.744 176.117 -0.092 0.000 1.033 84 I CA -0.184 61.050 61.300 -0.110 0.000 1.253 84 I CB 1.285 39.223 38.000 -0.104 0.000 1.396 84 I HN 0.669 nan 8.210 nan 0.000 0.476 85 A N 7.246 130.015 122.820 -0.085 0.000 2.269 85 A HA 0.586 4.906 4.320 0.000 0.000 0.302 85 A C -0.210 177.342 177.584 -0.052 0.000 1.266 85 A CA -0.403 51.540 52.037 -0.157 0.000 0.894 85 A CB 0.397 19.321 19.000 -0.127 0.000 1.147 85 A HN 0.495 nan 8.150 nan 0.000 0.537 86 V N 3.417 123.206 119.914 -0.208 0.000 2.439 86 V HA 0.565 4.685 4.120 0.000 0.000 0.282 86 V C -0.545 175.305 176.094 -0.407 0.000 1.039 86 V CA 0.002 62.209 62.300 -0.156 0.000 0.913 86 V CB 0.293 32.094 31.823 -0.036 0.000 0.983 86 V HN 0.704 nan 8.190 nan 0.000 0.460 87 F N 1.483 121.361 119.950 -0.120 0.000 2.620 87 F HA 0.803 5.330 4.527 0.000 0.000 0.320 87 F C 0.653 176.442 175.800 -0.019 0.000 1.069 87 F CA -0.818 57.168 58.000 -0.022 0.000 0.953 87 F CB 2.043 41.044 39.000 0.002 0.000 1.322 87 F HN 0.561 nan 8.300 nan 0.000 0.479 88 G N 0.607 109.565 108.800 0.263 0.000 2.372 88 G HA2 0.456 4.416 3.960 0.000 0.000 0.323 88 G HA3 0.456 4.416 3.960 0.000 0.000 0.323 88 G C -1.509 173.502 174.900 0.183 0.000 1.152 88 G CA -0.292 44.902 45.100 0.157 0.000 0.906 88 G HN 0.505 nan 8.290 nan 0.000 0.460 92 A N 1.366 124.099 122.820 -0.145 0.000 1.948 92 A HA -0.142 4.178 4.320 0.000 0.000 0.220 92 A C 1.849 179.322 177.584 -0.184 0.000 1.177 92 A CA 1.219 53.157 52.037 -0.165 0.000 0.636 92 A CB -0.371 18.507 19.000 -0.204 0.000 0.815 92 A HN 0.209 nan 8.150 nan 0.000 0.449 93 I N 0.462 120.905 120.570 -0.212 0.000 2.567 93 I HA -0.177 3.993 4.170 0.000 0.000 0.257 93 I C 1.168 177.193 176.117 -0.153 0.000 1.184 93 I CA 1.345 62.507 61.300 -0.230 0.000 1.451 93 I CB -1.281 36.558 38.000 -0.269 0.000 1.089 93 I HN 0.275 nan 8.210 nan 0.000 0.441 94 D N 0.551 120.881 120.400 -0.118 0.000 2.263 94 D HA -0.159 4.482 4.640 0.000 0.000 0.208 94 D C 2.029 178.286 176.300 -0.071 0.000 0.971 94 D CA 0.792 54.742 54.000 -0.084 0.000 0.867 94 D CB -0.018 40.740 40.800 -0.070 0.000 0.929 94 D HN 0.333 nan 8.370 nan 0.000 0.492 95 Q N -0.220 119.534 119.800 -0.077 0.000 2.425 95 Q HA 0.052 4.392 4.340 0.000 0.000 0.204 95 Q C 1.977 177.957 176.000 -0.034 0.000 0.933 95 Q CA -0.127 55.648 55.803 -0.048 0.000 0.939 95 Q CB 0.153 28.860 28.738 -0.051 0.000 1.044 95 Q HN 0.272 nan 8.270 nan 0.000 0.513 96 L N 1.411 122.587 121.223 -0.077 0.000 2.013 96 L HA -0.222 4.118 4.340 0.000 0.000 0.212 96 L C 2.216 179.053 176.870 -0.055 0.000 1.073 96 L CA 1.931 56.709 54.840 -0.102 0.000 0.753 96 L CB -0.340 41.567 42.059 -0.253 0.000 0.890 96 L HN 0.223 nan 8.230 nan 0.000 0.432 97 E N -1.079 119.083 120.200 -0.063 0.000 2.051 97 E HA -0.240 4.110 4.350 0.000 0.000 0.192 97 E C 1.937 178.564 176.600 0.046 0.000 0.991 97 E CA 1.192 57.581 56.400 -0.019 0.000 0.799 97 E CB 0.011 29.693 29.700 -0.030 0.000 0.748 97 E HN 0.505 nan 8.360 nan 0.000 0.449 98 N N 0.527 119.247 118.700 0.034 0.000 2.061 98 N HA -0.181 4.559 4.740 0.000 0.000 0.193 98 N C 1.881 177.438 175.510 0.079 0.000 1.030 98 N CA 1.116 54.194 53.050 0.046 0.000 0.856 98 N CB -0.271 38.232 38.487 0.028 0.000 1.023 98 N HN 0.231 nan 8.380 nan 0.000 0.424 99 I N -0.414 120.227 120.570 0.120 0.000 2.202 99 I HA -0.264 3.906 4.170 0.000 0.000 0.242 99 I C 1.692 177.900 176.117 0.153 0.000 1.091 99 I CA 1.054 62.437 61.300 0.138 0.000 1.368 99 I CB -0.255 37.849 38.000 0.174 0.000 1.058 99 I HN 0.069 nan 8.210 nan 0.000 0.410 100 Y N 0.809 121.104 120.300 -0.009 0.000 2.263 100 Y HA -0.193 4.357 4.550 0.000 0.000 0.292 100 Y C 2.318 178.219 175.900 0.000 0.000 1.130 100 Y CA 0.806 58.904 58.100 -0.003 0.000 1.179 100 Y CB -0.795 37.663 38.460 -0.004 0.000 0.998 100 Y HN 0.165 nan 8.280 nan 0.000 0.532 101 D N -0.735 119.757 120.400 0.152 0.000 2.133 101 D HA -0.157 4.483 4.640 0.000 0.000 0.195 101 D C 2.070 178.401 176.300 0.050 0.000 0.997 101 D CA 1.956 56.004 54.000 0.080 0.000 0.840 101 D CB -0.476 40.358 40.800 0.057 0.000 0.947 101 D HN 0.275 nan 8.370 nan 0.000 0.452 102 T N 0.390 114.972 114.554 0.045 0.000 2.777 102 T HA -0.078 4.272 4.350 0.000 0.000 0.266 102 T C 2.015 176.718 174.700 0.006 0.000 1.040 102 T CA 1.383 63.498 62.100 0.024 0.000 1.141 102 T CB -0.318 68.565 68.868 0.024 0.000 0.868 102 T HN 0.197 nan 8.240 nan 0.000 0.444 103 A N 1.179 123.990 122.820 -0.015 0.000 1.917 103 A HA -0.110 4.210 4.320 0.000 0.000 0.219 103 A C 2.579 180.152 177.584 -0.019 0.000 1.182 103 A CA 1.691 53.701 52.037 -0.044 0.000 0.633 103 A CB -1.151 17.775 19.000 -0.123 0.000 0.819 103 A HN 0.361 nan 8.150 nan 0.000 0.448 104 V N -0.076 119.840 119.914 0.004 0.000 2.295 104 V HA -0.288 3.832 4.120 0.000 0.000 0.246 104 V C 2.392 178.492 176.094 0.010 0.000 1.049 104 V CA 2.378 64.686 62.300 0.013 0.000 1.024 104 V CB -0.960 30.881 31.823 0.031 0.000 0.648 104 V HN 0.661 nan 8.190 nan 0.000 0.447 105 E N -0.013 120.195 120.200 0.013 0.000 2.110 105 E HA -0.201 4.149 4.350 0.000 0.000 0.193 105 E C 2.025 178.629 176.600 0.007 0.000 0.988 105 E CA 1.018 57.425 56.400 0.011 0.000 0.804 105 E CB -0.133 29.575 29.700 0.014 0.000 0.745 105 E HN 0.560 nan 8.360 nan 0.000 0.458 106 K N -0.578 119.824 120.400 0.003 0.000 2.487 106 K HA 0.068 4.388 4.320 0.000 0.000 0.192 106 K C 0.862 177.461 176.600 -0.002 0.000 1.027 106 K CA 0.492 56.779 56.287 0.001 0.000 1.054 106 K CB 0.652 33.151 32.500 -0.001 0.000 0.824 106 K HN 0.247 nan 8.250 nan 0.000 0.510 107 G N 1.433 110.232 108.800 -0.001 0.000 2.143 107 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 107 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 107 G C 0.099 174.995 174.900 -0.007 0.000 0.981 107 G CA -0.053 45.046 45.100 -0.002 0.000 0.665 107 G HN 0.140 nan 8.290 nan 0.000 0.528 111 Q N 0.613 120.427 119.800 0.024 0.000 2.096 111 Q HA -0.244 4.096 4.340 0.000 0.000 0.208 111 Q C 1.853 177.873 176.000 0.033 0.000 0.993 111 Q CA 2.686 58.507 55.803 0.030 0.000 0.862 111 Q CB -0.153 28.598 28.738 0.022 0.000 0.915 111 Q HN 0.434 nan 8.270 nan 0.000 0.416 112 E N -1.499 118.717 120.200 0.027 0.000 2.077 112 E HA -0.127 4.224 4.350 0.000 0.000 0.193 112 E C 1.954 178.575 176.600 0.035 0.000 0.989 112 E CA 1.128 57.544 56.400 0.026 0.000 0.800 112 E CB -0.603 29.110 29.700 0.020 0.000 0.746 112 E HN 0.433 nan 8.360 nan 0.000 0.452 113 V N 1.773 121.712 119.914 0.041 0.000 2.295 113 V HA -0.205 3.915 4.120 0.000 0.000 0.246 113 V C 2.882 179.029 176.094 0.088 0.000 1.049 113 V CA 2.327 64.661 62.300 0.057 0.000 1.024 113 V CB -0.834 31.020 31.823 0.051 0.000 0.648 113 V HN 0.372 nan 8.190 nan 0.000 0.447 114 R N 0.491 121.051 120.500 0.100 0.000 2.083 114 R HA -0.208 4.132 4.340 0.000 0.000 0.237 114 R C 1.924 178.271 176.300 0.079 0.000 1.137 114 R CA 2.293 58.479 56.100 0.143 0.000 0.951 114 R CB -0.852 29.527 30.300 0.130 0.000 0.851 114 R HN 0.486 nan 8.270 nan 0.000 0.434 115 D N 0.075 120.505 120.400 0.050 0.000 2.190 115 D HA -0.185 4.455 4.640 0.000 0.000 0.200 115 D C 2.003 178.314 176.300 0.018 0.000 0.992 115 D CA 1.145 55.161 54.000 0.026 0.000 0.854 115 D CB -0.188 40.624 40.800 0.021 0.000 0.936 115 D HN 0.325 nan 8.370 nan 0.000 0.462 116 R N 0.117 120.634 120.500 0.027 0.000 2.090 116 R HA 0.038 4.378 4.340 0.000 0.000 0.219 116 R C 2.092 178.402 176.300 0.016 0.000 1.100 116 R CA 0.517 56.629 56.100 0.020 0.000 0.991 116 R CB 0.167 30.483 30.300 0.026 0.000 0.893 116 R HN 0.143 nan 8.270 nan 0.000 0.443 117 Q N -0.010 119.813 119.800 0.038 0.000 2.083 117 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 117 Q C 2.175 178.132 176.000 -0.071 0.000 0.969 117 Q CA 1.518 57.341 55.803 0.034 0.000 0.838 117 Q CB 0.126 28.956 28.738 0.153 0.000 0.900 117 Q HN 0.175 nan 8.270 nan 0.000 0.436 118 V N 2.052 121.890 119.914 -0.126 0.000 2.255 118 V HA -0.206 3.914 4.120 0.000 0.000 0.247 118 V C -0.800 175.216 176.094 -0.129 0.000 1.051 118 V CA 2.179 64.340 62.300 -0.231 0.000 1.018 118 V CB -1.578 30.122 31.823 -0.206 0.000 0.641 118 V HN 0.320 nan 8.190 nan 0.000 0.445 119 P HA -0.134 nan 4.420 nan 0.000 0.218 119 P C 1.602 178.883 177.300 -0.031 0.000 1.149 119 P CA 2.123 65.197 63.100 -0.043 0.000 0.817 119 P CB -0.102 31.581 31.700 -0.027 0.000 0.785 120 A N 0.152 122.956 122.820 -0.026 0.000 1.858 120 A HA -0.166 4.154 4.320 0.000 0.000 0.216 120 A C 2.338 179.919 177.584 -0.005 0.000 1.190 120 A CA 1.674 53.704 52.037 -0.013 0.000 0.617 120 A CB -1.610 17.389 19.000 -0.002 0.000 0.827 120 A HN 0.129 nan 8.150 nan 0.000 0.443 121 I N -0.689 119.877 120.570 -0.007 0.000 2.252 121 I HA -0.290 3.881 4.170 0.000 0.000 0.245 121 I C 2.786 178.972 176.117 0.114 0.000 1.102 121 I CA 1.423 62.758 61.300 0.058 0.000 1.385 121 I CB -0.466 37.542 38.000 0.013 0.000 1.064 121 I HN 0.408 nan 8.210 nan 0.000 0.414 122 Q N 0.856 120.668 119.800 0.021 0.000 2.077 122 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 122 Q C 1.534 177.563 176.000 0.048 0.000 0.989 122 Q CA 1.204 57.025 55.803 0.030 0.000 0.853 122 Q CB -0.554 28.169 28.738 -0.026 0.000 0.907 122 Q HN 0.621 nan 8.270 nan 0.000 0.418 126 E N 0.908 121.148 120.200 0.067 0.000 2.153 126 E HA -0.068 4.282 4.350 0.000 0.000 0.194 126 E C 0.362 176.962 176.600 0.001 0.000 0.988 126 E CA 1.184 57.599 56.400 0.027 0.000 0.811 126 E CB -0.020 29.686 29.700 0.009 0.000 0.746 126 E HN 0.291 nan 8.360 nan 0.000 0.466 127 N N 0.628 119.312 118.700 -0.027 0.000 2.453 127 N HA 0.090 4.830 4.740 0.000 0.000 0.270 127 N C -1.172 174.303 175.510 -0.058 0.000 1.195 127 N CA 0.121 53.147 53.050 -0.041 0.000 0.902 127 N CB 1.406 39.863 38.487 -0.050 0.000 1.186 127 N HN -0.113 nan 8.380 nan 0.000 0.510 128 V N 2.236 122.126 119.914 -0.039 0.000 2.409 128 V HA 0.362 4.482 4.120 0.000 0.000 0.291 128 V C -1.983 174.114 176.094 0.005 0.000 1.020 128 V CA -1.573 60.706 62.300 -0.035 0.000 0.848 128 V CB 2.105 33.907 31.823 -0.035 0.000 0.990 128 V HN 0.075 nan 8.190 nan 0.000 0.430 129 P HA 0.255 nan 4.420 nan 0.000 0.272 129 P C 0.739 178.049 177.300 0.017 0.000 1.230 129 P CA -0.256 62.848 63.100 0.005 0.000 0.788 129 P CB 0.855 32.554 31.700 -0.001 0.000 0.949 130 A N 1.634 124.462 122.820 0.012 0.000 1.940 130 A HA -0.195 4.125 4.320 0.000 0.000 0.219 130 A C 2.157 179.750 177.584 0.016 0.000 1.176 130 A CA 2.204 54.248 52.037 0.013 0.000 0.631 130 A CB -1.638 17.363 19.000 0.003 0.000 0.814 130 A HN 0.653 nan 8.150 nan 0.000 0.446 131 S N 0.144 115.852 115.700 0.013 0.000 2.382 131 S HA 0.037 4.507 4.470 0.000 0.000 0.228 131 S C 2.083 176.695 174.600 0.020 0.000 1.027 131 S CA 1.300 59.509 58.200 0.014 0.000 0.991 131 S CB -0.672 62.533 63.200 0.009 0.000 0.823 131 S HN 0.880 nan 8.310 nan 0.000 0.469 132 A N 1.919 124.752 122.820 0.022 0.000 1.873 132 A HA 0.137 4.457 4.320 0.000 0.000 0.215 132 A C 2.235 179.851 177.584 0.053 0.000 1.186 132 A CA 1.448 53.503 52.037 0.030 0.000 0.616 132 A CB -0.917 18.094 19.000 0.017 0.000 0.823 132 A HN 0.516 nan 8.150 nan 0.000 0.442 133 L N 0.182 121.444 121.223 0.065 0.000 2.017 133 L HA -0.152 4.188 4.340 0.000 0.000 0.208 133 L C 2.295 179.193 176.870 0.047 0.000 1.073 133 L CA 2.727 57.617 54.840 0.084 0.000 0.745 133 L CB -0.584 41.520 42.059 0.074 0.000 0.894 133 L HN 0.469 nan 8.230 nan 0.000 0.432 134 K N -0.820 119.599 120.400 0.033 0.000 2.063 134 K HA -0.221 4.099 4.320 0.000 0.000 0.208 134 K C 1.761 178.382 176.600 0.035 0.000 1.048 134 K CA 1.879 58.183 56.287 0.028 0.000 0.928 134 K CB -0.194 32.319 32.500 0.023 0.000 0.713 134 K HN 0.381 nan 8.250 nan 0.000 0.442 135 D N -0.090 120.332 120.400 0.036 0.000 2.117 135 D HA -0.144 4.496 4.640 0.000 0.000 0.197 135 D C 1.951 178.279 176.300 0.047 0.000 0.987 135 D CA 1.205 55.228 54.000 0.038 0.000 0.829 135 D CB -0.380 40.440 40.800 0.033 0.000 0.961 135 D HN 0.186 nan 8.370 nan 0.000 0.460 136 S N -0.236 115.497 115.700 0.055 0.000 2.368 136 S HA -0.100 4.370 4.470 0.000 0.000 0.225 136 S C 2.096 176.728 174.600 0.053 0.000 1.030 136 S CA 0.676 58.914 58.200 0.064 0.000 0.999 136 S CB -0.256 62.999 63.200 0.093 0.000 0.844 136 S HN 0.194 nan 8.310 nan 0.000 0.459 137 I N 1.086 121.678 120.570 0.037 0.000 2.394 137 I HA -0.126 4.045 4.170 0.000 0.000 0.251 137 I C 2.111 178.267 176.117 0.066 0.000 1.136 137 I CA 0.794 62.112 61.300 0.029 0.000 1.425 137 I CB -0.260 37.744 38.000 0.007 0.000 1.079 137 I HN 0.319 nan 8.210 nan 0.000 0.425 138 L N 0.301 121.562 121.223 0.063 0.000 2.027 138 L HA -0.190 4.150 4.340 0.000 0.000 0.206 138 L C 2.524 179.443 176.870 0.082 0.000 1.074 138 L CA 1.407 56.289 54.840 0.069 0.000 0.745 138 L CB -0.447 41.643 42.059 0.052 0.000 0.898 138 L HN 0.172 nan 8.230 nan 0.000 0.433 139 I N 0.175 120.792 120.570 0.078 0.000 2.118 139 I HA -0.348 3.822 4.170 0.000 0.000 0.241 139 I C 2.123 178.317 176.117 0.128 0.000 1.070 139 I CA 1.501 62.853 61.300 0.087 0.000 1.327 139 I CB -0.434 37.611 38.000 0.075 0.000 1.034 139 I HN 0.284 nan 8.210 nan 0.000 0.405 140 D N 0.331 120.824 120.400 0.155 0.000 2.144 140 D HA -0.118 4.522 4.640 0.000 0.000 0.200 140 D C 2.398 178.938 176.300 0.400 0.000 0.978 140 D CA 1.206 55.368 54.000 0.270 0.000 0.833 140 D CB -0.183 40.731 40.800 0.190 0.000 0.961 140 D HN 0.198 nan 8.370 nan 0.000 0.470 141 S N -0.030 115.845 115.700 0.292 0.000 2.402 141 S HA -0.045 4.425 4.470 0.000 0.000 0.229 141 S C 2.097 176.792 174.600 0.157 0.000 1.021 141 S CA 1.007 59.366 58.200 0.265 0.000 0.974 141 S CB -0.432 62.867 63.200 0.165 0.000 0.800 141 S HN 0.398 nan 8.310 nan 0.000 0.484 142 G N 2.106 110.980 108.800 0.123 0.000 2.446 142 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 142 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 142 G C 1.326 176.269 174.900 0.072 0.000 1.168 142 G CA 0.662 45.813 45.100 0.084 0.000 0.771 142 G HN 0.420 nan 8.290 nan 0.000 0.551 143 L N -0.111 121.172 121.223 0.100 0.000 1.990 143 L HA -0.123 4.217 4.340 0.000 0.000 0.213 143 L C 2.876 179.735 176.870 -0.019 0.000 1.072 143 L CA 1.099 55.982 54.840 0.071 0.000 0.755 143 L CB -0.732 41.408 42.059 0.136 0.000 0.889 143 L HN 0.175 nan 8.230 nan 0.000 0.432 144 V N -0.882 118.972 119.914 -0.101 0.000 2.427 144 V HA -0.139 3.981 4.120 0.000 0.000 0.248 144 V C 1.672 177.682 176.094 -0.140 0.000 1.051 144 V CA 0.870 62.970 62.300 -0.334 0.000 1.048 144 V CB 0.112 31.411 31.823 -0.873 0.000 0.666 144 V HN 0.366 nan 8.190 nan 0.000 0.456 151 V N 1.286 121.213 119.914 0.022 0.000 2.343 151 V HA -0.286 3.834 4.120 0.000 0.000 0.247 151 V C 2.722 178.890 176.094 0.124 0.000 1.051 151 V CA 2.429 64.772 62.300 0.071 0.000 1.036 151 V CB -0.624 31.205 31.823 0.009 0.000 0.654 151 V HN 0.498 nan 8.190 nan 0.000 0.451 152 A N 0.060 122.909 122.820 0.048 0.000 1.903 152 A HA -0.301 4.019 4.320 0.000 0.000 0.219 152 A C 2.354 180.041 177.584 0.171 0.000 1.191 152 A CA 2.308 54.410 52.037 0.109 0.000 0.638 152 A CB -0.535 18.496 19.000 0.053 0.000 0.823 152 A HN 0.553 nan 8.150 nan 0.000 0.451 153 R N -0.860 119.694 120.500 0.090 0.000 2.115 153 R HA 0.070 4.410 4.340 0.000 0.000 0.226 153 R C 2.436 178.751 176.300 0.025 0.000 1.100 153 R CA 0.865 56.992 56.100 0.045 0.000 0.980 153 R CB -0.419 29.883 30.300 0.004 0.000 0.875 153 R HN 0.517 nan 8.270 nan 0.000 0.445 154 A N 0.845 123.698 122.820 0.056 0.000 1.940 154 A HA -0.187 4.133 4.320 0.000 0.000 0.219 154 A C 1.464 179.010 177.584 -0.063 0.000 1.176 154 A CA 1.308 53.354 52.037 0.016 0.000 0.631 154 A CB -0.577 18.458 19.000 0.058 0.000 0.814 154 A HN 0.369 nan 8.150 nan 0.000 0.446 155 H N -1.617 117.430 119.070 -0.038 0.000 2.539 155 H HA 0.217 4.773 4.556 0.000 0.000 0.267 155 H C 1.645 176.755 175.328 -0.363 0.000 0.982 155 H CA 0.561 56.553 56.048 -0.094 0.000 1.146 155 H CB 0.150 29.971 29.762 0.099 0.000 1.382 155 H HN 0.670 nan 8.280 nan 0.000 0.577 156 G N 0.502 109.182 108.800 -0.200 0.000 2.157 156 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 156 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 156 G C -0.329 174.364 174.900 -0.345 0.000 0.979 156 G CA 0.058 44.982 45.100 -0.294 0.000 0.650 156 G HN 0.308 nan 8.290 nan 0.000 0.529 157 Y N 0.643 120.969 120.300 0.043 0.000 2.480 157 Y HA 0.710 5.260 4.550 0.000 0.000 0.323 157 Y C 0.834 176.760 175.900 0.043 0.000 1.267 157 Y CA -0.983 57.136 58.100 0.032 0.000 1.336 157 Y CB 0.851 39.305 38.460 -0.010 0.000 1.361 157 Y HN 0.070 nan 8.280 nan 0.000 0.518 158 D N -1.234 119.332 120.400 0.275 0.000 2.559 158 D HA 0.507 5.147 4.640 0.000 0.000 0.250 158 D C -0.983 175.464 176.300 0.245 0.000 1.135 158 D CA -0.345 53.782 54.000 0.212 0.000 0.955 158 D CB 2.526 43.435 40.800 0.182 0.000 1.442 158 D HN 0.609 nan 8.370 nan 0.000 0.471 159 T N -2.147 112.522 114.554 0.192 0.000 2.841 159 T HA 0.536 4.886 4.350 0.000 0.000 0.296 159 T C -1.151 173.649 174.700 0.166 0.000 1.166 159 T CA -0.933 61.263 62.100 0.160 0.000 1.007 159 T CB 1.961 70.854 68.868 0.042 0.000 1.253 159 T HN 0.397 nan 8.240 nan 0.000 0.511 160 N N 1.550 120.336 118.700 0.143 0.000 2.533 160 N HA 0.417 5.157 4.740 0.000 0.000 0.289 160 N C -3.017 172.526 175.510 0.055 0.000 1.103 160 N CA -1.813 51.295 53.050 0.098 0.000 0.877 160 N CB 2.148 40.709 38.487 0.124 0.000 1.419 160 N HN 0.441 nan 8.380 nan 0.000 0.517 161 P HA 0.230 nan 4.420 nan 0.000 0.276 161 P C -0.862 176.464 177.300 0.043 0.000 1.230 161 P CA 0.081 63.198 63.100 0.029 0.000 0.776 161 P CB 1.320 33.039 31.700 0.031 0.000 0.888 162 I N 2.142 122.735 120.570 0.039 0.000 2.500 162 I HA 0.325 4.495 4.170 0.000 0.000 0.286 162 I C 1.135 177.362 176.117 0.183 0.000 1.063 162 I CA -0.297 61.048 61.300 0.075 0.000 1.062 162 I CB 2.231 40.244 38.000 0.023 0.000 1.223 162 I HN 0.416 nan 8.210 nan 0.000 0.435 163 G N 3.681 112.609 108.800 0.212 0.000 3.044 163 G HA2 0.097 4.057 3.960 0.000 0.000 0.223 163 G HA3 0.097 4.057 3.960 0.000 0.000 0.223 163 G C 0.823 175.854 174.900 0.218 0.000 1.123 163 G CA 0.024 45.273 45.100 0.249 0.000 0.765 163 G HN 0.683 nan 8.290 nan 0.000 0.546 164 G N 0.944 109.888 108.800 0.240 0.000 3.064 164 G HA2 0.483 4.443 3.960 0.000 0.000 0.286 164 G HA3 0.483 4.443 3.960 0.000 0.000 0.286 164 G C -0.501 174.566 174.900 0.277 0.000 0.834 164 G CA -0.266 44.946 45.100 0.187 0.000 1.856 164 G HN 0.458 nan 8.290 nan 0.000 0.559 165 Y N -2.632 117.690 120.300 0.037 0.000 2.670 165 Y HA 0.567 5.117 4.550 0.000 0.000 0.334 165 Y C -0.426 175.496 175.900 0.037 0.000 1.185 165 Y CA -2.009 56.112 58.100 0.035 0.000 1.053 165 Y CB 0.927 39.404 38.460 0.028 0.000 1.298 165 Y HN 0.120 nan 8.280 nan 0.000 0.459 166 E N 2.003 122.268 120.200 0.108 0.000 1.852 166 E HA 0.151 4.501 4.350 0.000 0.000 0.276 166 E C 0.149 176.740 176.600 -0.014 0.000 1.163 166 E CA -0.219 56.191 56.400 0.016 0.000 1.117 166 E CB 0.405 30.148 29.700 0.072 0.000 1.124 166 E HN 0.594 nan 8.360 nan 0.000 0.458 167 K N 1.250 121.493 120.400 -0.261 0.000 2.147 167 K HA -0.164 4.156 4.320 0.000 0.000 0.205 167 K C 1.442 178.050 176.600 0.015 0.000 1.049 167 K CA 1.405 57.556 56.287 -0.227 0.000 0.936 167 K CB 0.082 32.352 32.500 -0.384 0.000 0.722 167 K HN 0.400 nan 8.250 nan 0.000 0.446 168 D N 0.295 120.698 120.400 0.005 0.000 2.363 168 D HA -0.139 4.501 4.640 0.000 0.000 0.220 168 D C 1.283 177.630 176.300 0.079 0.000 0.994 168 D CA 0.913 54.941 54.000 0.047 0.000 0.890 168 D CB 0.093 40.905 40.800 0.020 0.000 0.906 168 D HN 0.263 nan 8.370 nan 0.000 0.530 169 Q N -0.490 119.369 119.800 0.098 0.000 2.350 169 Q HA 0.285 4.625 4.340 0.000 0.000 0.225 169 Q C 2.097 178.195 176.000 0.162 0.000 0.878 169 Q CA -0.243 55.622 55.803 0.103 0.000 0.935 169 Q CB 0.830 29.613 28.738 0.076 0.000 1.099 169 Q HN 0.255 nan 8.270 nan 0.000 0.527 170 I N 0.704 121.429 120.570 0.259 0.000 2.315 170 I HA -0.213 3.957 4.170 0.000 0.000 0.248 170 I C 2.108 178.478 176.117 0.423 0.000 1.117 170 I CA 0.930 62.468 61.300 0.397 0.000 1.404 170 I CB 0.050 38.359 38.000 0.514 0.000 1.071 170 I HN 0.144 nan 8.210 nan 0.000 0.419 171 A N 0.551 123.577 122.820 0.343 0.000 1.858 171 A HA -0.307 4.013 4.320 0.000 0.000 0.216 171 A C 2.194 179.864 177.584 0.143 0.000 1.190 171 A CA 2.134 54.289 52.037 0.197 0.000 0.617 171 A CB -0.866 18.227 19.000 0.155 0.000 0.827 171 A HN 0.590 nan 8.150 nan 0.000 0.443 172 E N 0.194 120.463 120.200 0.115 0.000 2.085 172 E HA -0.098 4.252 4.350 0.000 0.000 0.194 172 E C 1.922 178.532 176.600 0.017 0.000 0.994 172 E CA 1.674 58.109 56.400 0.059 0.000 0.801 172 E CB -0.432 29.295 29.700 0.045 0.000 0.743 172 E HN 0.478 nan 8.360 nan 0.000 0.453 173 A N -0.396 122.424 122.820 -0.000 0.000 1.978 173 A HA -0.111 4.209 4.320 0.000 0.000 0.220 173 A C 1.440 178.779 177.584 -0.408 0.000 1.170 173 A CA 1.247 53.162 52.037 -0.203 0.000 0.636 173 A CB -0.554 18.298 19.000 -0.248 0.000 0.810 173 A HN 0.387 nan 8.150 nan 0.000 0.448 174 F N -0.422 119.539 119.950 0.019 0.000 2.684 174 F HA 0.449 4.976 4.527 0.000 0.000 0.298 174 F C 1.416 177.196 175.800 -0.034 0.000 1.120 174 F CA 0.300 58.296 58.000 -0.006 0.000 1.332 174 F CB -0.082 38.917 39.000 -0.002 0.000 0.986 174 F HN 0.442 nan 8.300 nan 0.000 0.524 178 K N 1.653 122.079 120.400 0.043 0.000 2.107 178 K HA 0.255 4.575 4.320 0.000 0.000 0.251 178 K C -0.546 176.048 176.600 -0.010 0.000 1.012 178 K CA 0.104 56.411 56.287 0.032 0.000 0.920 178 K CB 0.386 32.900 32.500 0.024 0.000 1.033 178 K HN 0.571 nan 8.250 nan 0.000 0.478 179 D N 0.325 120.721 120.400 -0.006 0.000 2.837 179 D HA -0.190 4.450 4.640 0.000 0.000 0.230 179 D C 0.483 176.723 176.300 -0.101 0.000 1.152 179 D CA 1.194 55.174 54.000 -0.034 0.000 0.736 179 D CB -0.471 40.311 40.800 -0.030 0.000 1.084 179 D HN 0.804 nan 8.370 nan 0.000 0.429 180 R N -1.111 119.285 120.500 -0.174 0.000 2.562 180 R HA 0.042 4.382 4.340 0.000 0.000 0.191 180 R C -0.198 175.827 176.300 -0.458 0.000 0.835 180 R CA 0.080 55.929 56.100 -0.418 0.000 1.036 180 R CB 0.750 30.617 30.300 -0.722 0.000 1.437 180 R HN 0.005 nan 8.270 nan 0.000 0.654 181 Y N 1.143 121.444 120.300 0.001 0.000 2.369 181 Y HA 0.365 4.915 4.550 0.000 0.000 0.337 181 Y C -0.453 175.567 175.900 0.200 0.000 0.961 181 Y CA -0.969 57.160 58.100 0.047 0.000 1.186 181 Y CB 1.947 40.316 38.460 -0.150 0.000 1.139 181 Y HN -0.249 nan 8.280 nan 0.000 0.494 182 V N 6.835 126.941 119.914 0.320 0.000 2.427 182 V HA 0.195 4.315 4.120 0.000 0.000 0.268 182 V C -2.138 174.136 176.094 0.301 0.000 1.046 182 V CA -2.038 60.407 62.300 0.243 0.000 0.970 182 V CB 0.701 32.602 31.823 0.130 0.000 1.001 182 V HN 0.547 nan 8.190 nan 0.000 0.476 183 P HA 0.164 nan 4.420 nan 0.000 0.267 183 P C -0.268 177.001 177.300 -0.052 0.000 1.209 183 P CA 0.305 63.385 63.100 -0.034 0.000 0.763 183 P CB 0.702 32.413 31.700 0.018 0.000 0.816 187 L N 1.919 123.056 121.223 -0.143 0.000 2.504 187 L HA 0.516 4.856 4.340 0.000 0.000 0.265 187 L C -0.059 176.744 176.870 -0.112 0.000 0.975 187 L CA 0.010 54.798 54.840 -0.086 0.000 0.864 187 L CB 1.850 43.871 42.059 -0.063 0.000 1.212 187 L HN 0.667 nan 8.230 nan 0.000 0.416 188 S N 4.628 120.280 115.700 -0.079 0.000 2.576 188 S HA 0.676 5.146 4.470 0.000 0.000 0.276 188 S C -0.134 174.328 174.600 -0.229 0.000 1.339 188 S CA -0.515 57.600 58.200 -0.142 0.000 1.039 188 S CB 1.275 64.472 63.200 -0.005 0.000 0.902 188 S HN 0.683 nan 8.310 nan 0.000 0.516 189 I N 1.019 121.318 120.570 -0.452 0.000 2.656 189 I HA 0.736 4.906 4.170 0.000 0.000 0.292 189 I C -0.109 175.564 176.117 -0.741 0.000 1.144 189 I CA -0.081 60.937 61.300 -0.468 0.000 1.038 189 I CB 1.554 39.352 38.000 -0.337 0.000 1.244 189 I HN 1.027 nan 8.210 nan 0.000 0.420 190 G N 5.157 113.596 108.800 -0.602 0.000 2.428 190 G HA2 0.195 4.155 3.960 0.000 0.000 0.304 190 G HA3 0.195 4.155 3.960 0.000 0.000 0.304 190 G C -1.946 173.111 174.900 0.262 0.000 1.303 190 G CA -0.949 43.952 45.100 -0.331 0.000 0.825 190 G HN 0.659 nan 8.290 nan 0.000 0.484 191 K N 0.629 121.233 120.400 0.340 0.000 2.316 191 K HA 0.602 4.922 4.320 0.000 0.000 0.289 191 K C 0.638 177.421 176.600 0.304 0.000 1.070 191 K CA 0.032 56.507 56.287 0.314 0.000 0.928 191 K CB 0.614 33.236 32.500 0.205 0.000 1.039 191 K HN 0.821 nan 8.250 nan 0.000 0.480 192 A N 3.413 126.365 122.820 0.219 0.000 2.540 192 A HA 0.077 4.397 4.320 0.000 0.000 0.239 192 A C 0.920 178.509 177.584 0.007 0.000 1.061 192 A CA -0.034 52.036 52.037 0.055 0.000 0.758 192 A CB 0.177 19.177 19.000 -0.000 0.000 0.991 192 A HN 0.798 nan 8.150 nan 0.000 0.502 193 V N -0.896 118.987 119.914 -0.052 0.000 3.643 193 V HA 0.312 4.432 4.120 0.000 0.000 0.280 193 V C -0.021 176.028 176.094 -0.074 0.000 1.351 193 V CA 0.756 63.030 62.300 -0.044 0.000 1.073 193 V CB -1.069 30.736 31.823 -0.029 0.000 0.863 193 V HN 0.894 nan 8.190 nan 0.000 0.436 194 D N -1.273 119.059 120.400 -0.114 0.000 2.626 194 D HA 0.665 5.305 4.640 0.000 0.000 0.278 194 D C 0.583 176.793 176.300 -0.151 0.000 1.211 194 D CA -0.025 53.897 54.000 -0.132 0.000 0.903 194 D CB 1.377 42.078 40.800 -0.164 0.000 1.408 194 D HN 0.031 nan 8.370 nan 0.000 0.454 195 A N -0.210 122.514 122.820 -0.160 0.000 2.169 195 A HA 0.568 4.888 4.320 0.000 0.000 0.212 195 A C 1.466 178.933 177.584 -0.195 0.000 1.153 195 A CA 1.180 53.130 52.037 -0.144 0.000 0.756 195 A CB -1.352 17.581 19.000 -0.111 0.000 0.813 195 A HN 1.513 nan 8.150 nan 0.000 0.471 196 G N -1.664 106.941 108.800 -0.325 0.000 2.593 196 G HA2 -0.165 3.795 3.960 0.000 0.000 0.237 196 G HA3 -0.165 3.795 3.960 0.000 0.000 0.237 196 G C -0.482 174.108 174.900 -0.517 0.000 1.312 196 G CA 0.115 44.966 45.100 -0.415 0.000 0.896 196 G HN 0.697 nan 8.290 nan 0.000 0.574 197 Y N 0.576 120.862 120.300 -0.023 0.000 2.492 197 Y HA 0.612 5.162 4.550 0.000 0.000 0.346 197 Y C -1.703 174.189 175.900 -0.013 0.000 0.997 197 Y CA -1.304 56.786 58.100 -0.017 0.000 1.025 197 Y CB 2.127 40.579 38.460 -0.014 0.000 1.263 197 Y HN 0.631 nan 8.280 nan 0.000 0.454 198 P HA 0.358 nan 4.420 nan 0.000 0.276 198 P C -0.846 176.499 177.300 0.075 0.000 1.244 198 P CA -0.385 62.765 63.100 0.083 0.000 0.801 198 P CB 1.590 33.325 31.700 0.058 0.000 1.006 199 S N -0.287 115.441 115.700 0.048 0.000 2.627 199 S HA 0.625 5.095 4.470 0.000 0.000 0.283 199 S C -0.074 174.540 174.600 0.024 0.000 1.127 199 S CA -0.847 57.373 58.200 0.034 0.000 0.863 199 S CB 1.096 64.318 63.200 0.036 0.000 1.121 199 S HN 0.434 nan 8.310 nan 0.000 0.479 200 V N -0.358 119.567 119.914 0.017 0.000 2.743 200 V HA 0.777 4.897 4.120 0.000 0.000 0.301 200 V C -0.432 175.673 176.094 0.017 0.000 1.057 200 V CA -0.835 61.474 62.300 0.016 0.000 1.006 200 V CB 0.791 32.620 31.823 0.011 0.000 1.024 200 V HN 0.892 nan 8.190 nan 0.000 0.473 201 R N 2.786 123.298 120.500 0.019 0.000 2.711 201 R HA 0.618 4.958 4.340 0.000 0.000 0.284 201 R C -0.631 175.683 176.300 0.023 0.000 0.968 201 R CA -0.997 55.116 56.100 0.021 0.000 0.924 201 R CB 1.879 32.194 30.300 0.024 0.000 1.162 201 R HN 0.826 nan 8.270 nan 0.000 0.465 202 L N 3.691 124.929 121.223 0.024 0.000 2.483 202 L HA 0.123 4.463 4.340 0.000 0.000 0.276 202 L C -1.478 175.413 176.870 0.034 0.000 1.213 202 L CA -1.272 53.584 54.840 0.027 0.000 0.843 202 L CB -0.060 42.015 42.059 0.027 0.000 1.107 202 L HN 0.264 nan 8.230 nan 0.000 0.487 203 P HA 0.016 nan 4.420 nan 0.000 0.269 203 P C 0.745 178.082 177.300 0.062 0.000 1.209 203 P CA -0.379 62.748 63.100 0.045 0.000 0.776 203 P CB 0.723 32.446 31.700 0.038 0.000 0.876 204 I N 2.095 122.715 120.570 0.082 0.000 2.286 204 I HA -0.233 3.938 4.170 0.000 0.000 0.248 204 I C 1.876 178.082 176.117 0.149 0.000 1.115 204 I CA 1.639 63.012 61.300 0.122 0.000 1.392 204 I CB -1.775 36.332 38.000 0.178 0.000 1.065 204 I HN 0.476 nan 8.210 nan 0.000 0.418 205 N N 0.731 119.510 118.700 0.131 0.000 2.443 205 N HA -0.205 4.535 4.740 0.000 0.000 0.184 205 N C 1.056 176.623 175.510 0.095 0.000 1.037 205 N CA 1.211 54.337 53.050 0.128 0.000 0.896 205 N CB -0.683 37.852 38.487 0.079 0.000 0.959 205 N HN 0.276 nan 8.380 nan 0.000 0.442 206 D N 0.054 120.497 120.400 0.072 0.000 2.277 206 D HA 0.014 4.655 4.640 0.000 0.000 0.208 206 D C 1.530 177.860 176.300 0.050 0.000 0.962 206 D CA 0.904 54.935 54.000 0.053 0.000 0.865 206 D CB 0.060 40.884 40.800 0.040 0.000 0.939 206 D HN 0.715 nan 8.370 nan 0.000 0.510 207 I N -4.059 116.545 120.570 0.056 0.000 4.338 207 I HA 0.533 4.703 4.170 0.000 0.000 0.329 207 I C 0.060 176.188 176.117 0.019 0.000 1.378 207 I CA -0.477 60.843 61.300 0.034 0.000 1.170 207 I CB 0.729 38.744 38.000 0.026 0.000 1.206 207 I HN -0.210 nan 8.210 nan 0.000 0.432 208 A N 0.824 123.672 122.820 0.046 0.000 2.449 208 A HA 0.777 5.097 4.320 0.000 0.000 0.302 208 A C -1.677 175.949 177.584 0.071 0.000 1.048 208 A CA -0.418 51.606 52.037 -0.021 0.000 0.708 208 A CB 1.514 20.438 19.000 -0.126 0.000 1.274 208 A HN 0.194 nan 8.150 nan 0.000 0.410 209 D N 1.054 121.448 120.400 -0.011 0.000 2.646 209 D HA 0.300 4.941 4.640 0.000 0.000 0.245 209 D C -1.011 175.328 176.300 0.063 0.000 1.099 209 D CA 0.106 54.184 54.000 0.131 0.000 0.849 209 D CB 1.267 42.116 40.800 0.081 0.000 1.448 209 D HN 0.600 nan 8.370 nan 0.000 0.489 210 W N 2.032 123.338 121.300 0.009 0.000 2.315 210 W HA 0.228 4.888 4.660 0.000 0.000 0.316 210 W C 0.571 177.095 176.519 0.008 0.000 1.211 210 W CA -0.396 56.955 57.345 0.009 0.000 1.201 210 W CB 1.578 31.043 29.460 0.009 0.000 1.184 210 W HN 0.010 nan 8.180 nan 0.000 0.544 211 K N 0.000 120.485 120.400 0.141 0.000 2.780 211 K HA 0.000 4.320 4.320 0.000 0.000 0.191 211 K CA 0.000 56.340 56.287 0.089 0.000 0.838 211 K CB 0.000 32.520 32.500 0.033 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543