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 3g64_1_C DATA FIRST_RESID 2 DATA SEQUENCE SPFTGSAAPT PEWRHLRVEI TDGVATVTLA RPDKLNALTF EAYADLRDLL DATA SEQUENCE AELSRRRAVR ALVLAGEGRG FCSGGDVDEI IGATLSXDTA RLLDFNRXTG DATA SEQUENCE QVVRAVRECP FPVIAALHGV AAGAGAVLAL AADFRVADPS TRFAFLFTRV DATA SEQUENCE GLSGGDXGAA YLLPRVVGLG HATRLLXLGD TVRAPEAERI GLISELTEEG DATA SEQUENCE RADEAARTLA RRLADGPALA HAQTKALLTA ELDXPLAAAV ELDASTQALL DATA SEQUENCE XTGEDYAEFH AAFTEKRPPK WQGR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.513 174.600 -0.145 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 2 S CB 0.000 63.276 63.200 0.127 0.000 0.593 3 P HA 0.306 nan 4.420 nan 0.000 0.249 3 P C -0.138 176.958 177.300 -0.339 0.000 1.229 3 P CA 0.053 62.926 63.100 -0.378 0.000 0.788 3 P CB -0.347 31.061 31.700 -0.486 0.000 1.072 4 F N 1.779 121.749 119.950 0.034 0.000 2.669 4 F HA 0.189 4.717 4.527 0.000 0.000 0.353 4 F C 1.260 177.081 175.800 0.034 0.000 1.192 4 F CA -0.378 57.641 58.000 0.032 0.000 1.317 4 F CB -1.077 37.941 39.000 0.031 0.000 1.652 4 F HN -0.154 nan 8.300 nan 0.000 0.608 5 T N -2.599 112.038 114.554 0.138 0.000 2.940 5 T HA 0.899 5.249 4.350 0.000 0.000 0.288 5 T C 0.368 175.122 174.700 0.089 0.000 1.033 5 T CA -0.443 61.717 62.100 0.101 0.000 1.033 5 T CB 2.309 71.213 68.868 0.060 0.000 1.079 5 T HN 0.334 nan 8.240 nan 0.000 0.496 6 G N 0.219 109.063 108.800 0.073 0.000 3.340 6 G HA2 0.429 4.389 3.960 0.000 0.000 0.176 6 G HA3 0.429 4.389 3.960 0.000 0.000 0.176 6 G C 0.912 175.839 174.900 0.044 0.000 1.103 6 G CA -0.129 45.006 45.100 0.059 0.000 0.779 6 G HN 0.642 nan 8.290 nan 0.000 0.673 7 S N 0.595 116.318 115.700 0.038 0.000 2.399 7 S HA 0.148 4.618 4.470 0.000 0.000 0.231 7 S C 1.410 176.028 174.600 0.030 0.000 1.022 7 S CA 0.843 59.061 58.200 0.030 0.000 0.983 7 S CB -0.324 62.891 63.200 0.026 0.000 0.803 7 S HN 0.912 nan 8.310 nan 0.000 0.480 8 A N 1.469 124.311 122.820 0.038 0.000 2.454 8 A HA 0.649 4.970 4.320 0.000 0.000 0.260 8 A C 0.285 177.893 177.584 0.041 0.000 1.106 8 A CA -0.256 51.804 52.037 0.040 0.000 0.780 8 A CB 0.036 19.067 19.000 0.051 0.000 1.044 8 A HN 0.423 nan 8.150 nan 0.000 0.498 9 A N 4.171 127.009 122.820 0.030 0.000 2.306 9 A HA 0.792 5.113 4.320 0.000 0.000 0.330 9 A C -2.439 175.163 177.584 0.029 0.000 1.146 9 A CA -1.709 50.344 52.037 0.026 0.000 0.827 9 A CB -0.013 18.992 19.000 0.009 0.000 1.178 9 A HN 0.671 nan 8.150 nan 0.000 0.490 10 P HA 0.220 nan 4.420 nan 0.000 0.269 10 P C -0.272 177.018 177.300 -0.017 0.000 1.209 10 P CA 0.142 63.277 63.100 0.058 0.000 0.776 10 P CB 0.279 32.023 31.700 0.073 0.000 0.876 11 T N 4.768 119.281 114.554 -0.069 0.000 2.799 11 T HA 0.117 4.467 4.350 0.000 0.000 0.296 11 T C -1.326 173.162 174.700 -0.354 0.000 0.947 11 T CA -0.457 61.433 62.100 -0.350 0.000 1.141 11 T CB 0.205 68.535 68.868 -0.898 0.000 0.891 11 T HN 0.354 nan 8.240 nan 0.000 0.533 12 P HA 0.015 nan 4.420 nan 0.000 0.217 12 P C 0.257 177.426 177.300 -0.218 0.000 1.151 12 P CA 0.819 63.810 63.100 -0.180 0.000 0.828 12 P CB 0.439 32.058 31.700 -0.135 0.000 0.788 13 E N -0.957 119.028 120.200 -0.359 0.000 2.278 13 E HA 0.192 4.542 4.350 0.000 0.000 0.272 13 E C -1.562 174.764 176.600 -0.456 0.000 0.890 13 E CA -0.730 55.503 56.400 -0.279 0.000 0.770 13 E CB 0.914 30.520 29.700 -0.155 0.000 1.212 13 E HN -0.101 nan 8.360 nan 0.000 0.415 14 W N 4.347 125.639 121.300 -0.013 0.000 2.332 14 W HA 0.373 5.033 4.660 0.000 0.000 0.306 14 W C 1.242 177.717 176.519 -0.072 0.000 1.149 14 W CA -0.492 56.845 57.345 -0.013 0.000 1.271 14 W CB 0.962 30.430 29.460 0.013 0.000 1.243 14 W HN 0.492 nan 8.180 nan 0.000 0.459 15 R N 0.799 121.304 120.500 0.008 0.000 2.223 15 R HA 0.024 4.364 4.340 0.000 0.000 0.198 15 R C 0.833 176.913 176.300 -0.367 0.000 0.984 15 R CA 0.657 56.593 56.100 -0.273 0.000 1.018 15 R CB 0.233 30.235 30.300 -0.496 0.000 0.945 15 R HN 0.577 nan 8.270 nan 0.000 0.479 16 H N -0.676 118.482 119.070 0.147 0.000 2.755 16 H HA 0.325 4.881 4.556 0.000 0.000 0.273 16 H C 0.149 175.512 175.328 0.058 0.000 1.055 16 H CA 0.231 56.334 56.048 0.091 0.000 1.191 16 H CB 0.879 30.701 29.762 0.099 0.000 1.536 16 H HN -0.016 nan 8.280 nan 0.000 0.529 17 L N 0.518 121.830 121.223 0.148 0.000 2.424 17 L HA 0.417 4.757 4.340 0.000 0.000 0.258 17 L C 0.039 176.950 176.870 0.067 0.000 0.995 17 L CA -0.918 53.962 54.840 0.068 0.000 0.821 17 L CB 3.208 45.279 42.059 0.021 0.000 1.383 17 L HN -0.128 nan 8.230 nan 0.000 0.410 18 R N 1.460 121.975 120.500 0.026 0.000 2.229 18 R HA 0.650 4.990 4.340 0.000 0.000 0.328 18 R C -1.653 174.659 176.300 0.021 0.000 1.009 18 R CA -0.373 55.748 56.100 0.035 0.000 0.864 18 R CB 1.265 31.575 30.300 0.017 0.000 1.085 18 R HN 0.433 nan 8.270 nan 0.000 0.453 19 V N 4.549 124.494 119.914 0.052 0.000 2.487 19 V HA 0.392 4.513 4.120 0.000 0.000 0.298 19 V C -0.692 175.428 176.094 0.043 0.000 1.028 19 V CA -0.730 61.581 62.300 0.018 0.000 0.860 19 V CB 1.878 33.693 31.823 -0.013 0.000 0.991 19 V HN 0.817 nan 8.190 nan 0.000 0.427 20 E N 4.757 124.964 120.200 0.012 0.000 2.275 20 E HA 0.643 4.993 4.350 0.000 0.000 0.270 20 E C -1.435 175.163 176.600 -0.004 0.000 0.882 20 E CA -0.555 55.854 56.400 0.015 0.000 0.758 20 E CB 2.913 32.618 29.700 0.009 0.000 1.195 20 E HN 0.551 nan 8.360 nan 0.000 0.419 21 I N 2.076 122.646 120.570 0.001 0.000 2.436 21 I HA 0.379 4.550 4.170 0.000 0.000 0.289 21 I C -0.724 175.388 176.117 -0.008 0.000 1.010 21 I CA -0.629 60.662 61.300 -0.015 0.000 1.098 21 I CB 2.131 40.122 38.000 -0.016 0.000 1.266 21 I HN 0.398 nan 8.210 nan 0.000 0.434 22 T N 3.325 117.871 114.554 -0.014 0.000 2.906 22 T HA 0.190 4.540 4.350 0.000 0.000 0.302 22 T C -0.331 174.364 174.700 -0.008 0.000 1.002 22 T CA -0.325 61.771 62.100 -0.007 0.000 0.988 22 T CB 0.917 69.783 68.868 -0.004 0.000 0.972 22 T HN 0.727 nan 8.240 nan 0.000 0.447 23 D N 2.456 122.854 120.400 -0.003 0.000 2.697 23 D HA -0.167 4.473 4.640 0.000 0.000 0.238 23 D C 1.307 177.605 176.300 -0.003 0.000 1.152 23 D CA 2.187 56.188 54.000 0.002 0.000 0.666 23 D CB -1.235 39.570 40.800 0.008 0.000 1.037 23 D HN 1.250 nan 8.370 nan 0.000 0.423 24 G N -1.597 107.193 108.800 -0.016 0.000 2.184 24 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 24 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 24 G C 0.354 175.217 174.900 -0.062 0.000 0.975 24 G CA 0.334 45.415 45.100 -0.032 0.000 0.642 24 G HN 1.017 nan 8.290 nan 0.000 0.536 25 V N 1.012 120.893 119.914 -0.054 0.000 2.384 25 V HA 0.781 4.901 4.120 0.000 0.000 0.287 25 V C 0.569 176.617 176.094 -0.077 0.000 1.020 25 V CA -0.372 61.888 62.300 -0.067 0.000 0.850 25 V CB 1.449 33.251 31.823 -0.035 0.000 0.987 25 V HN 1.057 nan 8.190 nan 0.000 0.436 26 A N 3.678 126.427 122.820 -0.119 0.000 2.301 26 A HA 0.742 5.062 4.320 0.000 0.000 0.298 26 A C 0.249 177.798 177.584 -0.058 0.000 1.185 26 A CA -0.306 51.670 52.037 -0.102 0.000 0.830 26 A CB 0.522 19.423 19.000 -0.165 0.000 1.112 26 A HN 0.731 nan 8.150 nan 0.000 0.508 27 T N 2.289 116.823 114.554 -0.034 0.000 2.770 27 T HA 0.480 4.830 4.350 0.000 0.000 0.283 27 T C -0.517 174.173 174.700 -0.016 0.000 0.988 27 T CA -0.274 61.820 62.100 -0.011 0.000 0.957 27 T CB 1.052 69.920 68.868 -0.000 0.000 0.930 27 T HN 0.385 nan 8.240 nan 0.000 0.443 28 V N 4.426 124.335 119.914 -0.008 0.000 2.334 28 V HA 0.412 4.533 4.120 0.000 0.000 0.281 28 V C 0.225 176.313 176.094 -0.010 0.000 1.016 28 V CA -0.656 61.629 62.300 -0.026 0.000 0.832 28 V CB 1.365 33.162 31.823 -0.043 0.000 0.999 28 V HN 0.958 nan 8.190 nan 0.000 0.439 29 T N 6.389 120.932 114.554 -0.018 0.000 2.771 29 T HA 0.566 4.916 4.350 0.000 0.000 0.281 29 T C -0.052 174.615 174.700 -0.054 0.000 0.982 29 T CA -0.416 61.671 62.100 -0.022 0.000 0.978 29 T CB 1.050 69.915 68.868 -0.004 0.000 0.930 29 T HN 0.339 nan 8.240 nan 0.000 0.447 30 L N 2.774 123.932 121.223 -0.108 0.000 2.416 30 L HA 0.444 4.784 4.340 0.000 0.000 0.272 30 L C 1.121 177.936 176.870 -0.092 0.000 1.161 30 L CA -0.631 54.126 54.840 -0.139 0.000 0.845 30 L CB 0.257 42.160 42.059 -0.259 0.000 1.119 30 L HN 0.722 nan 8.230 nan 0.000 0.464 31 A N 3.666 126.447 122.820 -0.065 0.000 2.296 31 A HA 0.527 4.847 4.320 0.000 0.000 0.264 31 A C 0.583 178.136 177.584 -0.051 0.000 1.097 31 A CA -0.309 51.704 52.037 -0.039 0.000 0.811 31 A CB 0.177 19.171 19.000 -0.009 0.000 1.072 31 A HN 0.914 nan 8.150 nan 0.000 0.495 32 R N -1.917 118.563 120.500 -0.034 0.000 3.281 32 R HA -0.113 4.227 4.340 0.000 0.000 0.271 32 R C -2.315 173.959 176.300 -0.043 0.000 1.099 32 R CA 0.439 56.518 56.100 -0.036 0.000 0.732 32 R CB -2.471 27.803 30.300 -0.043 0.000 1.269 32 R HN 0.534 nan 8.270 nan 0.000 0.412 33 P HA -0.183 nan 4.420 nan 0.000 0.217 33 P C 1.017 178.302 177.300 -0.025 0.000 1.148 33 P CA 1.050 64.135 63.100 -0.026 0.000 0.828 33 P CB 0.127 31.820 31.700 -0.011 0.000 0.783 34 D N -0.260 120.127 120.400 -0.022 0.000 2.158 34 D HA -0.148 4.492 4.640 0.000 0.000 0.197 34 D C 1.123 177.407 176.300 -0.027 0.000 0.995 34 D CA 1.171 55.159 54.000 -0.020 0.000 0.846 34 D CB -0.156 40.634 40.800 -0.017 0.000 0.941 34 D HN 0.258 nan 8.370 nan 0.000 0.456 35 K N 0.342 120.720 120.400 -0.036 0.000 2.570 35 K HA 0.203 4.523 4.320 0.000 0.000 0.210 35 K C 0.394 176.959 176.600 -0.058 0.000 1.048 35 K CA -0.230 56.031 56.287 -0.043 0.000 1.167 35 K CB 0.800 33.273 32.500 -0.045 0.000 0.892 35 K HN 0.114 nan 8.250 nan 0.000 0.480 36 L N 1.053 122.241 121.223 -0.057 0.000 3.843 36 L HA -0.325 4.015 4.340 0.000 0.000 0.411 36 L C -0.642 176.164 176.870 -0.108 0.000 1.205 36 L CA 0.086 54.882 54.840 -0.074 0.000 0.945 36 L CB -2.109 39.907 42.059 -0.071 0.000 1.929 36 L HN 0.485 nan 8.230 nan 0.000 0.934 37 N N -2.905 115.730 118.700 -0.107 0.000 2.714 37 N HA -0.194 4.546 4.740 0.000 0.000 0.250 37 N C 0.676 176.090 175.510 -0.159 0.000 1.117 37 N CA 1.318 54.282 53.050 -0.144 0.000 0.719 37 N CB -0.939 37.424 38.487 -0.206 0.000 1.081 37 N HN 0.764 nan 8.380 nan 0.000 0.557 38 A N 0.277 123.023 122.820 -0.124 0.000 2.587 38 A HA 0.239 4.560 4.320 0.000 0.000 0.235 38 A C 0.819 178.313 177.584 -0.149 0.000 1.044 38 A CA 0.228 52.193 52.037 -0.120 0.000 0.754 38 A CB 0.220 19.166 19.000 -0.090 0.000 0.968 38 A HN 0.344 nan 8.150 nan 0.000 0.509 39 L N 2.765 123.878 121.223 -0.183 0.000 2.305 39 L HA 0.364 4.704 4.340 0.000 0.000 0.281 39 L C 1.135 177.867 176.870 -0.229 0.000 1.085 39 L CA -0.374 54.290 54.840 -0.294 0.000 0.813 39 L CB 1.189 42.909 42.059 -0.564 0.000 1.157 39 L HN 0.949 nan 8.230 nan 0.000 0.436 40 T N -1.628 112.806 114.554 -0.200 0.000 2.912 40 T HA 0.321 4.671 4.350 0.000 0.000 0.280 40 T C 1.125 175.815 174.700 -0.017 0.000 0.989 40 T CA -0.579 61.422 62.100 -0.165 0.000 0.995 40 T CB 0.827 69.639 68.868 -0.093 0.000 1.077 40 T HN 0.250 nan 8.240 nan 0.000 0.531 41 F N 0.826 120.870 119.950 0.157 0.000 2.154 41 F HA -0.003 4.524 4.527 0.000 0.000 0.301 41 F C 2.442 178.322 175.800 0.132 0.000 1.087 41 F CA 1.508 59.651 58.000 0.238 0.000 1.274 41 F CB -0.976 38.091 39.000 0.111 0.000 1.009 41 F HN 0.607 nan 8.300 nan 0.000 0.485 42 E N -0.157 120.105 120.200 0.103 0.000 2.152 42 E HA -0.037 4.313 4.350 0.000 0.000 0.192 42 E C 2.330 178.883 176.600 -0.078 0.000 0.983 42 E CA 0.956 57.245 56.400 -0.185 0.000 0.818 42 E CB -0.555 28.611 29.700 -0.890 0.000 0.758 42 E HN 0.288 nan 8.360 nan 0.000 0.467 43 A N 0.151 122.952 122.820 -0.030 0.000 1.877 43 A HA -0.204 4.117 4.320 0.000 0.000 0.216 43 A C 1.760 179.343 177.584 -0.002 0.000 1.186 43 A CA 1.302 53.330 52.037 -0.016 0.000 0.620 43 A CB -0.869 18.045 19.000 -0.143 0.000 0.822 43 A HN 0.280 nan 8.150 nan 0.000 0.443 44 Y N -0.036 120.319 120.300 0.092 0.000 2.224 44 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 44 Y C 2.899 178.857 175.900 0.097 0.000 1.146 44 Y CA 0.846 59.005 58.100 0.098 0.000 1.182 44 Y CB -0.605 37.944 38.460 0.148 0.000 0.983 44 Y HN 0.334 nan 8.280 nan 0.000 0.524 45 A N -0.154 122.835 122.820 0.281 0.000 1.898 45 A HA -0.165 4.155 4.320 0.000 0.000 0.216 45 A C 1.858 179.577 177.584 0.224 0.000 1.181 45 A CA 1.936 54.104 52.037 0.219 0.000 0.620 45 A CB -0.643 18.468 19.000 0.185 0.000 0.819 45 A HN 0.324 nan 8.150 nan 0.000 0.442 46 D N -0.031 120.512 120.400 0.238 0.000 2.144 46 D HA -0.077 4.564 4.640 0.000 0.000 0.200 46 D C 1.937 178.242 176.300 0.009 0.000 0.978 46 D CA 0.782 54.943 54.000 0.268 0.000 0.833 46 D CB -0.276 40.746 40.800 0.371 0.000 0.961 46 D HN 0.426 nan 8.370 nan 0.000 0.470 47 L N 0.414 121.651 121.223 0.024 0.000 1.989 47 L HA -0.182 4.158 4.340 0.000 0.000 0.211 47 L C 2.632 179.506 176.870 0.005 0.000 1.071 47 L CA 1.256 56.085 54.840 -0.019 0.000 0.749 47 L CB -0.376 41.706 42.059 0.039 0.000 0.890 47 L HN 0.012 nan 8.230 nan 0.000 0.431 48 R N 0.299 120.845 120.500 0.076 0.000 2.097 48 R HA -0.214 4.126 4.340 0.000 0.000 0.236 48 R C 1.859 178.203 176.300 0.074 0.000 1.135 48 R CA 2.366 58.511 56.100 0.075 0.000 0.934 48 R CB -0.352 30.005 30.300 0.096 0.000 0.846 48 R HN 0.357 nan 8.270 nan 0.000 0.431 49 D N 0.620 121.095 120.400 0.124 0.000 2.178 49 D HA -0.142 4.498 4.640 0.000 0.000 0.202 49 D C 1.897 178.284 176.300 0.146 0.000 0.974 49 D CA 0.744 54.872 54.000 0.213 0.000 0.841 49 D CB -0.222 40.812 40.800 0.390 0.000 0.953 49 D HN 0.226 nan 8.370 nan 0.000 0.478 50 L N 0.597 121.680 121.223 -0.233 0.000 2.056 50 L HA -0.066 4.274 4.340 0.000 0.000 0.207 50 L C 2.083 178.877 176.870 -0.127 0.000 1.078 50 L CA 1.324 55.851 54.840 -0.522 0.000 0.749 50 L CB -0.488 40.961 42.059 -1.016 0.000 0.901 50 L HN -0.043 nan 8.230 nan 0.000 0.433 51 L N -0.500 120.694 121.223 -0.049 0.000 2.056 51 L HA -0.138 4.202 4.340 0.000 0.000 0.207 51 L C 2.713 179.638 176.870 0.091 0.000 1.078 51 L CA 1.080 55.957 54.840 0.061 0.000 0.749 51 L CB -1.002 41.086 42.059 0.047 0.000 0.901 51 L HN 0.377 nan 8.230 nan 0.000 0.433 52 A N 0.030 122.897 122.820 0.078 0.000 1.908 52 A HA -0.228 4.092 4.320 0.000 0.000 0.218 52 A C 2.183 179.843 177.584 0.127 0.000 1.181 52 A CA 1.774 53.867 52.037 0.094 0.000 0.627 52 A CB -0.416 18.641 19.000 0.094 0.000 0.818 52 A HN 0.461 nan 8.150 nan 0.000 0.445 53 E N -0.407 119.887 120.200 0.156 0.000 2.152 53 E HA -0.044 4.306 4.350 0.000 0.000 0.192 53 E C 1.910 178.611 176.600 0.168 0.000 0.983 53 E CA 0.746 57.257 56.400 0.184 0.000 0.818 53 E CB -0.192 29.675 29.700 0.279 0.000 0.758 53 E HN 0.627 nan 8.360 nan 0.000 0.467 54 L N 0.478 121.799 121.223 0.164 0.000 2.109 54 L HA -0.116 4.224 4.340 0.000 0.000 0.207 54 L C 2.453 179.503 176.870 0.301 0.000 1.086 54 L CA 0.692 55.646 54.840 0.189 0.000 0.760 54 L CB -0.178 41.989 42.059 0.180 0.000 0.910 54 L HN 0.042 nan 8.230 nan 0.000 0.437 55 S N 0.111 115.976 115.700 0.275 0.000 2.355 55 S HA -0.154 4.316 4.470 0.000 0.000 0.222 55 S C 1.948 176.646 174.600 0.164 0.000 1.031 55 S CA 1.323 59.649 58.200 0.210 0.000 0.993 55 S CB -0.244 63.005 63.200 0.080 0.000 0.859 55 S HN 0.472 nan 8.310 nan 0.000 0.453 56 R N 2.037 122.622 120.500 0.142 0.000 2.235 56 R HA 0.028 4.368 4.340 0.000 0.000 0.213 56 R C 1.570 177.961 176.300 0.151 0.000 1.059 56 R CA 0.989 57.168 56.100 0.133 0.000 0.997 56 R CB -0.285 30.085 30.300 0.117 0.000 0.884 56 R HN 0.382 nan 8.270 nan 0.000 0.462 57 R N 0.674 121.263 120.500 0.147 0.000 2.509 57 R HA 0.231 4.571 4.340 0.000 0.000 0.300 57 R C -0.125 176.251 176.300 0.127 0.000 0.985 57 R CA -0.601 55.575 56.100 0.127 0.000 1.092 57 R CB -0.111 30.247 30.300 0.097 0.000 1.237 57 R HN 0.030 nan 8.270 nan 0.000 0.546 58 R N 1.018 121.620 120.500 0.170 0.000 2.955 58 R HA -0.254 4.086 4.340 0.000 0.000 0.239 58 R C 0.665 177.041 176.300 0.127 0.000 0.848 58 R CA 0.350 56.569 56.100 0.197 0.000 0.586 58 R CB -0.916 29.489 30.300 0.174 0.000 1.098 58 R HN 0.610 nan 8.270 nan 0.000 0.499 59 A N 0.755 123.629 122.820 0.090 0.000 1.970 59 A HA 0.080 4.401 4.320 0.000 0.000 0.216 59 A C 0.883 178.428 177.584 -0.064 0.000 1.170 59 A CA 1.221 53.265 52.037 0.012 0.000 0.645 59 A CB 0.348 19.353 19.000 0.009 0.000 0.816 59 A HN 0.477 nan 8.150 nan 0.000 0.447 60 V N -5.265 114.539 119.914 -0.183 0.000 3.141 60 V HA 0.619 4.739 4.120 0.000 0.000 0.312 60 V C 0.247 176.231 176.094 -0.184 0.000 1.157 60 V CA -1.005 61.140 62.300 -0.258 0.000 1.041 60 V CB 1.673 33.229 31.823 -0.445 0.000 1.071 60 V HN 0.223 nan 8.190 nan 0.000 0.441 61 R N 0.960 121.405 120.500 -0.091 0.000 2.397 61 R HA 0.761 5.101 4.340 0.000 0.000 0.241 61 R C 0.255 176.600 176.300 0.075 0.000 0.914 61 R CA 0.721 56.850 56.100 0.050 0.000 1.071 61 R CB 1.195 31.539 30.300 0.074 0.000 1.116 61 R HN 1.086 nan 8.270 nan 0.000 0.524 62 A N 0.978 123.767 122.820 -0.051 0.000 2.599 62 A HA 0.538 4.858 4.320 0.000 0.000 0.294 62 A C -2.072 175.467 177.584 -0.074 0.000 1.055 62 A CA -0.664 51.389 52.037 0.028 0.000 0.683 62 A CB 1.358 20.374 19.000 0.027 0.000 1.278 62 A HN 0.129 nan 8.150 nan 0.000 0.412 63 L N 1.719 122.976 121.223 0.056 0.000 2.438 63 L HA 0.763 5.103 4.340 0.000 0.000 0.270 63 L C -1.494 175.427 176.870 0.085 0.000 0.972 63 L CA -0.741 54.116 54.840 0.028 0.000 0.831 63 L CB 1.995 44.113 42.059 0.098 0.000 1.273 63 L HN 0.573 nan 8.230 nan 0.000 0.405 64 V N 5.296 125.240 119.914 0.049 0.000 2.427 64 V HA 0.377 4.497 4.120 0.000 0.000 0.286 64 V C -0.293 175.859 176.094 0.096 0.000 1.034 64 V CA -0.532 61.812 62.300 0.073 0.000 0.893 64 V CB 1.577 33.428 31.823 0.047 0.000 0.982 64 V HN 0.550 nan 8.190 nan 0.000 0.452 65 L N 5.433 126.747 121.223 0.151 0.000 2.272 65 L HA 0.871 5.211 4.340 0.000 0.000 0.289 65 L C 0.088 177.151 176.870 0.322 0.000 1.032 65 L CA 0.155 55.119 54.840 0.206 0.000 0.810 65 L CB 0.813 43.035 42.059 0.271 0.000 1.205 65 L HN 0.804 nan 8.230 nan 0.000 0.422 66 A N 3.119 126.073 122.820 0.223 0.000 2.527 66 A HA 0.967 5.287 4.320 0.000 0.000 0.293 66 A C -0.586 177.040 177.584 0.070 0.000 1.117 66 A CA -0.139 52.048 52.037 0.249 0.000 0.723 66 A CB 1.660 20.751 19.000 0.151 0.000 1.313 66 A HN 0.883 nan 8.150 nan 0.000 0.411 67 G N 0.010 108.894 108.800 0.139 0.000 2.719 67 G HA2 0.557 4.517 3.960 0.000 0.000 0.298 67 G HA3 0.557 4.517 3.960 0.000 0.000 0.298 67 G C -1.000 173.996 174.900 0.160 0.000 1.433 67 G CA -0.337 44.754 45.100 -0.015 0.000 1.034 67 G HN 0.715 nan 8.290 nan 0.000 0.517 68 E N 0.148 120.386 120.200 0.062 0.000 2.312 68 E HA 0.625 4.975 4.350 0.000 0.000 0.259 68 E C 1.038 177.691 176.600 0.089 0.000 1.122 68 E CA 0.989 57.434 56.400 0.075 0.000 0.922 68 E CB 1.358 31.071 29.700 0.021 0.000 1.109 68 E HN 1.153 nan 8.360 nan 0.000 0.442 69 G N 0.845 109.694 108.800 0.081 0.000 2.481 69 G HA2 -0.249 3.711 3.960 0.000 0.000 0.230 69 G HA3 -0.249 3.711 3.960 0.000 0.000 0.230 69 G C 0.371 175.353 174.900 0.136 0.000 1.210 69 G CA -0.146 44.996 45.100 0.070 0.000 0.936 69 G HN 0.455 nan 8.290 nan 0.000 0.583 70 R N 1.462 122.016 120.500 0.090 0.000 2.276 70 R HA 0.322 4.662 4.340 0.000 0.000 0.196 70 R C 1.171 177.525 176.300 0.091 0.000 0.961 70 R CA 1.340 57.494 56.100 0.090 0.000 1.024 70 R CB -0.078 30.238 30.300 0.027 0.000 0.940 70 R HN 1.501 nan 8.270 nan 0.000 0.480 71 G N -1.129 107.671 108.800 -0.000 0.000 2.576 71 G HA2 0.223 4.183 3.960 0.000 0.000 0.290 71 G HA3 0.223 4.183 3.960 0.000 0.000 0.290 71 G C -0.461 174.210 174.900 -0.381 0.000 1.442 71 G CA -0.754 44.182 45.100 -0.272 0.000 0.792 71 G HN -0.043 nan 8.290 nan 0.000 0.491 72 F N 0.157 119.730 119.950 -0.628 0.000 2.014 72 F HA 0.247 4.774 4.527 0.000 0.000 0.295 72 F C 1.100 176.770 175.800 -0.216 0.000 1.145 72 F CA 1.399 59.158 58.000 -0.401 0.000 1.178 72 F CB 0.102 38.893 39.000 -0.349 0.000 0.972 72 F HN 0.690 nan 8.300 nan 0.000 0.476 73 C N 0.198 119.372 119.300 -0.210 0.000 3.050 73 C HA 0.406 4.866 4.460 0.000 0.000 0.416 73 C C 0.263 175.179 174.990 -0.123 0.000 0.994 73 C CA -0.645 58.209 59.018 -0.275 0.000 1.222 73 C CB 0.332 27.792 27.740 -0.466 0.000 1.612 73 C HN 0.341 nan 8.230 nan 0.000 0.550 74 S N 3.310 118.936 115.700 -0.123 0.000 2.622 74 S HA 0.549 5.020 4.470 0.000 0.000 0.236 74 S C 0.826 175.375 174.600 -0.085 0.000 0.956 74 S CA 0.844 58.985 58.200 -0.098 0.000 0.971 74 S CB -0.265 62.882 63.200 -0.088 0.000 0.782 74 S HN 1.939 nan 8.310 nan 0.000 0.468 75 G N 0.847 109.602 108.800 -0.076 0.000 2.512 75 G HA2 0.019 3.979 3.960 0.000 0.000 0.210 75 G HA3 0.019 3.979 3.960 0.000 0.000 0.210 75 G C -0.027 174.869 174.900 -0.007 0.000 1.295 75 G CA -0.724 44.362 45.100 -0.024 0.000 0.934 75 G HN 0.644 nan 8.290 nan 0.000 0.554 76 G N -0.041 108.805 108.800 0.078 0.000 2.378 76 G HA2 0.450 4.410 3.960 0.000 0.000 0.255 76 G HA3 0.450 4.410 3.960 0.000 0.000 0.255 76 G C 0.139 175.034 174.900 -0.007 0.000 1.270 76 G CA 0.842 45.995 45.100 0.089 0.000 0.876 76 G HN 0.782 nan 8.290 nan 0.000 0.521 77 D N 1.999 122.360 120.400 -0.065 0.000 2.520 77 D HA -0.092 4.548 4.640 0.000 0.000 0.243 77 D C 1.602 177.855 176.300 -0.077 0.000 1.160 77 D CA -0.171 53.778 54.000 -0.084 0.000 0.877 77 D CB 1.268 41.997 40.800 -0.118 0.000 1.150 77 D HN 0.017 nan 8.370 nan 0.000 0.494 78 V N 4.490 124.373 119.914 -0.051 0.000 2.427 78 V HA -0.202 3.918 4.120 0.000 0.000 0.248 78 V C 1.969 178.038 176.094 -0.041 0.000 1.051 78 V CA 1.543 63.822 62.300 -0.036 0.000 1.048 78 V CB -0.265 31.544 31.823 -0.023 0.000 0.666 78 V HN 0.595 nan 8.190 nan 0.000 0.456 79 D N 0.047 120.421 120.400 -0.044 0.000 2.085 79 D HA -0.136 4.505 4.640 0.000 0.000 0.199 79 D C 2.101 178.371 176.300 -0.049 0.000 0.981 79 D CA 1.348 55.328 54.000 -0.035 0.000 0.834 79 D CB -0.096 40.688 40.800 -0.028 0.000 0.992 79 D HN 0.538 nan 8.370 nan 0.000 0.457 80 E N 0.071 120.220 120.200 -0.084 0.000 2.274 80 E HA -0.063 4.287 4.350 0.000 0.000 0.194 80 E C 1.873 178.311 176.600 -0.270 0.000 0.996 80 E CA 0.424 56.750 56.400 -0.123 0.000 0.840 80 E CB 0.533 30.150 29.700 -0.139 0.000 0.772 80 E HN 0.292 nan 8.360 nan 0.000 0.491 81 I N 0.595 120.985 120.570 -0.300 0.000 3.098 81 I HA -0.051 4.119 4.170 0.000 0.000 0.241 81 I C 2.468 178.486 176.117 -0.165 0.000 1.081 81 I CA 0.402 61.430 61.300 -0.453 0.000 1.487 81 I CB -1.073 36.713 38.000 -0.357 0.000 1.366 81 I HN 0.018 nan 8.210 nan 0.000 0.463 82 I N 1.446 121.964 120.570 -0.086 0.000 2.163 82 I HA -0.229 3.942 4.170 0.000 0.000 0.243 82 I C 2.669 178.781 176.117 -0.008 0.000 1.085 82 I CA 1.866 63.152 61.300 -0.023 0.000 1.347 82 I CB -1.090 36.913 38.000 0.004 0.000 1.044 82 I HN 0.294 nan 8.210 nan 0.000 0.408 83 G N 0.724 109.518 108.800 -0.009 0.000 2.446 83 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 83 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 83 G C 1.881 176.794 174.900 0.021 0.000 1.168 83 G CA 0.992 46.095 45.100 0.005 0.000 0.771 83 G HN 0.513 nan 8.290 nan 0.000 0.551 84 A N 0.729 123.578 122.820 0.048 0.000 1.933 84 A HA -0.047 4.273 4.320 0.000 0.000 0.218 84 A C 2.651 180.262 177.584 0.046 0.000 1.175 84 A CA 2.792 54.883 52.037 0.089 0.000 0.628 84 A CB -1.137 18.018 19.000 0.258 0.000 0.814 84 A HN 0.591 nan 8.150 nan 0.000 0.444 85 T N -1.597 112.978 114.554 0.036 0.000 2.915 85 T HA -0.023 4.327 4.350 0.000 0.000 0.269 85 T C 1.677 176.374 174.700 -0.004 0.000 1.071 85 T CA 1.296 63.387 62.100 -0.016 0.000 1.132 85 T CB -0.556 68.284 68.868 -0.048 0.000 0.878 85 T HN 0.291 nan 8.240 nan 0.000 0.479 86 L N 1.951 123.178 121.223 0.007 0.000 2.353 86 L HA 0.062 4.402 4.340 0.000 0.000 0.220 86 L C 1.638 178.510 176.870 0.004 0.000 1.133 86 L CA 0.490 55.335 54.840 0.009 0.000 0.798 86 L CB -0.519 41.547 42.059 0.012 0.000 0.922 86 L HN 0.474 nan 8.230 nan 0.000 0.445 90 T N -0.398 114.154 114.554 -0.003 0.000 2.720 90 T HA -0.042 4.308 4.350 0.000 0.000 0.268 90 T C 1.876 176.577 174.700 0.002 0.000 1.037 90 T CA 2.182 64.283 62.100 0.002 0.000 1.144 90 T CB -0.556 68.313 68.868 0.001 0.000 0.864 90 T HN 0.606 nan 8.240 nan 0.000 0.444 91 A N 1.540 124.358 122.820 -0.003 0.000 1.930 91 A HA -0.032 4.288 4.320 0.000 0.000 0.217 91 A C 2.414 179.996 177.584 -0.002 0.000 1.175 91 A CA 0.918 52.952 52.037 -0.004 0.000 0.627 91 A CB -0.355 18.640 19.000 -0.009 0.000 0.815 91 A HN 0.295 nan 8.150 nan 0.000 0.443 92 R N -0.629 119.866 120.500 -0.008 0.000 2.115 92 R HA 0.044 4.385 4.340 0.000 0.000 0.226 92 R C 1.974 178.290 176.300 0.026 0.000 1.100 92 R CA 0.969 57.061 56.100 -0.013 0.000 0.980 92 R CB -0.490 29.780 30.300 -0.050 0.000 0.875 92 R HN 0.522 nan 8.270 nan 0.000 0.445 93 L N 0.502 121.745 121.223 0.034 0.000 2.046 93 L HA -0.211 4.129 4.340 0.000 0.000 0.208 93 L C 2.423 179.353 176.870 0.100 0.000 1.077 93 L CA 0.837 55.727 54.840 0.083 0.000 0.747 93 L CB -0.384 41.709 42.059 0.057 0.000 0.896 93 L HN 0.154 nan 8.230 nan 0.000 0.432 94 L N -0.283 120.967 121.223 0.045 0.000 2.056 94 L HA -0.183 4.158 4.340 0.000 0.000 0.207 94 L C 2.036 178.909 176.870 0.006 0.000 1.078 94 L CA 1.784 56.635 54.840 0.017 0.000 0.749 94 L CB -0.608 41.451 42.059 0.000 0.000 0.901 94 L HN 0.156 nan 8.230 nan 0.000 0.433 95 D N -0.800 119.610 120.400 0.017 0.000 2.116 95 D HA -0.272 4.368 4.640 0.000 0.000 0.193 95 D C 1.996 178.307 176.300 0.018 0.000 0.998 95 D CA 1.700 55.705 54.000 0.007 0.000 0.836 95 D CB -0.340 40.465 40.800 0.008 0.000 0.951 95 D HN 0.409 nan 8.370 nan 0.000 0.449 96 F N 1.684 121.594 119.950 -0.067 0.000 2.075 96 F HA -0.148 4.380 4.527 0.000 0.000 0.297 96 F C 1.790 177.543 175.800 -0.079 0.000 1.113 96 F CA 1.522 59.486 58.000 -0.059 0.000 1.218 96 F CB -0.589 38.403 39.000 -0.013 0.000 0.984 96 F HN -0.116 nan 8.300 nan 0.000 0.472 97 N N -0.329 118.203 118.700 -0.279 0.000 2.396 97 N HA -0.090 4.650 4.740 0.000 0.000 0.180 97 N C 0.948 176.279 175.510 -0.298 0.000 1.028 97 N CA 0.299 53.125 53.050 -0.374 0.000 0.893 97 N CB -0.155 38.258 38.487 -0.124 0.000 0.967 97 N HN 0.217 nan 8.380 nan 0.000 0.440 101 G N 1.364 110.032 108.800 -0.219 0.000 2.432 101 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 101 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 101 G C 1.451 176.291 174.900 -0.100 0.000 1.135 101 G CA 1.027 46.044 45.100 -0.139 0.000 0.767 101 G HN 0.625 nan 8.290 nan 0.000 0.550 102 Q N -0.108 119.632 119.800 -0.100 0.000 2.435 102 Q HA 0.067 4.407 4.340 0.000 0.000 0.207 102 Q C 2.685 178.666 176.000 -0.031 0.000 0.956 102 Q CA 0.338 56.102 55.803 -0.066 0.000 0.917 102 Q CB 0.136 28.838 28.738 -0.059 0.000 0.997 102 Q HN 0.442 nan 8.270 nan 0.000 0.497 103 V N 0.130 120.036 119.914 -0.014 0.000 2.307 103 V HA -0.201 3.920 4.120 0.000 0.000 0.245 103 V C 2.257 178.372 176.094 0.035 0.000 1.045 103 V CA 1.256 63.579 62.300 0.039 0.000 1.024 103 V CB -0.335 31.557 31.823 0.115 0.000 0.651 103 V HN 0.129 nan 8.190 nan 0.000 0.449 104 V N -0.094 119.836 119.914 0.026 0.000 2.295 104 V HA -0.274 3.847 4.120 0.000 0.000 0.246 104 V C 2.568 178.658 176.094 -0.005 0.000 1.049 104 V CA 2.382 64.701 62.300 0.031 0.000 1.024 104 V CB -0.763 31.081 31.823 0.034 0.000 0.648 104 V HN 0.465 nan 8.190 nan 0.000 0.447 105 R N 0.013 120.489 120.500 -0.040 0.000 2.091 105 R HA -0.201 4.139 4.340 0.000 0.000 0.238 105 R C 2.289 178.558 176.300 -0.051 0.000 1.136 105 R CA 1.754 57.816 56.100 -0.064 0.000 0.959 105 R CB -0.450 29.798 30.300 -0.086 0.000 0.856 105 R HN 0.516 nan 8.270 nan 0.000 0.437 106 A N -0.018 122.782 122.820 -0.034 0.000 1.972 106 A HA -0.089 4.231 4.320 0.000 0.000 0.219 106 A C 2.214 179.768 177.584 -0.051 0.000 1.169 106 A CA 1.389 53.403 52.037 -0.037 0.000 0.635 106 A CB -0.343 18.651 19.000 -0.010 0.000 0.810 106 A HN 0.227 nan 8.150 nan 0.000 0.446 107 V N 0.209 120.111 119.914 -0.020 0.000 2.343 107 V HA -0.209 3.911 4.120 0.000 0.000 0.247 107 V C 2.628 178.692 176.094 -0.051 0.000 1.051 107 V CA 1.890 64.180 62.300 -0.017 0.000 1.036 107 V CB -0.754 31.093 31.823 0.039 0.000 0.654 107 V HN 0.448 nan 8.190 nan 0.000 0.451 108 R N 0.280 120.754 120.500 -0.042 0.000 2.148 108 R HA -0.055 4.285 4.340 0.000 0.000 0.227 108 R C 1.795 178.047 176.300 -0.081 0.000 1.103 108 R CA 0.937 57.009 56.100 -0.048 0.000 0.983 108 R CB -0.344 29.938 30.300 -0.030 0.000 0.874 108 R HN 0.638 nan 8.270 nan 0.000 0.451 109 E N -0.677 119.462 120.200 -0.102 0.000 2.498 109 E HA 0.096 4.446 4.350 0.000 0.000 0.203 109 E C -0.014 176.476 176.600 -0.184 0.000 1.013 109 E CA -0.351 55.980 56.400 -0.116 0.000 0.927 109 E CB 0.350 29.997 29.700 -0.088 0.000 1.012 109 E HN 0.051 nan 8.360 nan 0.000 0.482 110 C N 3.561 122.688 119.300 -0.289 0.000 2.502 110 C HA -0.029 4.431 4.460 0.000 0.000 0.404 110 C C -1.425 173.228 174.990 -0.562 0.000 1.409 110 C CA -0.646 58.008 59.018 -0.606 0.000 1.648 110 C CB 0.043 27.174 27.740 -1.015 0.000 2.571 110 C HN 0.270 nan 8.230 nan 0.000 0.601 111 P HA 0.258 nan 4.420 nan 0.000 0.214 111 P C -0.810 176.462 177.300 -0.047 0.000 1.807 111 P CA 0.258 63.245 63.100 -0.188 0.000 0.921 111 P CB -0.393 31.301 31.700 -0.010 0.000 1.835 112 F N -2.525 117.459 119.950 0.057 0.000 2.746 112 F HA 0.553 5.080 4.527 0.000 0.000 0.311 112 F C -3.208 172.637 175.800 0.075 0.000 1.135 112 F CA -3.138 54.904 58.000 0.070 0.000 0.954 112 F CB 0.235 39.272 39.000 0.062 0.000 1.276 112 F HN -0.316 nan 8.300 nan 0.000 0.440 113 P HA 0.295 nan 4.420 nan 0.000 0.275 113 P C -0.939 176.561 177.300 0.332 0.000 1.227 113 P CA -0.179 63.082 63.100 0.269 0.000 0.781 113 P CB 2.036 33.910 31.700 0.290 0.000 0.906 114 V N 4.900 124.975 119.914 0.269 0.000 2.495 114 V HA 0.391 4.511 4.120 0.000 0.000 0.298 114 V C 0.455 176.699 176.094 0.250 0.000 1.031 114 V CA -0.549 61.901 62.300 0.250 0.000 0.871 114 V CB 1.408 33.346 31.823 0.191 0.000 0.988 114 V HN 0.372 nan 8.190 nan 0.000 0.432 115 I N 3.808 124.502 120.570 0.205 0.000 2.406 115 I HA 0.679 4.849 4.170 0.000 0.000 0.290 115 I C 0.345 176.541 176.117 0.132 0.000 0.999 115 I CA -0.544 60.866 61.300 0.183 0.000 1.124 115 I CB 1.887 39.944 38.000 0.094 0.000 1.289 115 I HN 0.657 nan 8.210 nan 0.000 0.441 116 A N 5.209 128.085 122.820 0.094 0.000 2.276 116 A HA 0.767 5.087 4.320 0.000 0.000 0.300 116 A C 0.204 177.764 177.584 -0.040 0.000 1.235 116 A CA -0.488 51.549 52.037 0.001 0.000 0.867 116 A CB 0.516 19.412 19.000 -0.173 0.000 1.137 116 A HN 0.801 nan 8.150 nan 0.000 0.527 117 A N 4.150 126.995 122.820 0.043 0.000 2.415 117 A HA 0.570 4.891 4.320 0.000 0.000 0.309 117 A C -0.138 177.486 177.584 0.068 0.000 1.356 117 A CA -0.205 51.872 52.037 0.067 0.000 0.998 117 A CB -0.430 18.644 19.000 0.124 0.000 1.145 117 A HN 0.801 nan 8.150 nan 0.000 0.545 118 L N 3.570 124.755 121.223 -0.063 0.000 2.322 118 L HA 0.686 5.027 4.340 0.000 0.000 0.279 118 L C 0.061 176.952 176.870 0.035 0.000 1.036 118 L CA -0.682 54.045 54.840 -0.187 0.000 0.807 118 L CB 1.431 43.264 42.059 -0.376 0.000 1.226 118 L HN 1.015 nan 8.230 nan 0.000 0.433 119 H N 0.294 119.318 119.070 -0.077 0.000 3.037 119 H HA 0.667 5.223 4.556 0.000 0.000 0.336 119 H C 0.046 175.341 175.328 -0.054 0.000 1.323 119 H CA -0.359 55.654 56.048 -0.058 0.000 1.159 119 H CB 0.993 30.745 29.762 -0.017 0.000 1.882 119 H HN 0.775 nan 8.280 nan 0.000 0.535 120 G N -0.172 108.588 108.800 -0.066 0.000 2.574 120 G HA2 -0.262 3.699 3.960 0.000 0.000 0.282 120 G HA3 -0.262 3.699 3.960 0.000 0.000 0.282 120 G C -0.611 174.176 174.900 -0.188 0.000 1.257 120 G CA -0.029 45.006 45.100 -0.109 0.000 0.956 120 G HN 0.867 nan 8.290 nan 0.000 0.560 121 V N 1.244 121.058 119.914 -0.165 0.000 2.498 121 V HA 0.578 4.699 4.120 0.000 0.000 0.279 121 V C 0.943 176.937 176.094 -0.168 0.000 1.048 121 V CA 0.402 62.600 62.300 -0.170 0.000 0.967 121 V CB 0.973 32.724 31.823 -0.120 0.000 0.988 121 V HN 1.801 nan 8.190 nan 0.000 0.473 122 A N 4.686 127.363 122.820 -0.238 0.000 2.293 122 A HA 0.870 5.190 4.320 0.000 0.000 0.312 122 A C -0.083 177.389 177.584 -0.188 0.000 1.309 122 A CA -0.217 51.729 52.037 -0.152 0.000 0.839 122 A CB 0.826 19.631 19.000 -0.326 0.000 1.155 122 A HN 1.201 nan 8.150 nan 0.000 0.501 123 A N 1.946 124.681 122.820 -0.142 0.000 2.401 123 A HA 0.910 5.230 4.320 0.000 0.000 0.310 123 A C 0.894 178.349 177.584 -0.216 0.000 1.075 123 A CA 0.230 52.144 52.037 -0.204 0.000 0.746 123 A CB 0.761 19.663 19.000 -0.164 0.000 1.277 123 A HN 2.708 nan 8.150 nan 0.000 0.425 124 G N 0.862 109.430 108.800 -0.387 0.000 2.622 124 G HA2 0.016 3.976 3.960 0.000 0.000 0.307 124 G HA3 0.016 3.976 3.960 0.000 0.000 0.307 124 G C 1.477 176.339 174.900 -0.063 0.000 1.226 124 G CA 1.795 46.566 45.100 -0.548 0.000 0.997 124 G HN 2.242 nan 8.290 nan 0.000 0.551 125 A N -0.349 122.591 122.820 0.199 0.000 1.948 125 A HA 0.145 4.465 4.320 0.000 0.000 0.220 125 A C 2.977 180.693 177.584 0.218 0.000 1.177 125 A CA 2.998 55.237 52.037 0.337 0.000 0.636 125 A CB -1.214 18.021 19.000 0.391 0.000 0.815 125 A HN 2.214 nan 8.150 nan 0.000 0.449 126 G N -0.802 108.066 108.800 0.112 0.000 2.422 126 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 126 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 126 G C 1.689 176.712 174.900 0.205 0.000 1.146 126 G CA 1.296 46.492 45.100 0.161 0.000 0.769 126 G HN 0.812 nan 8.290 nan 0.000 0.547 127 A N 0.116 122.947 122.820 0.019 0.000 1.930 127 A HA 0.124 4.445 4.320 0.000 0.000 0.217 127 A C 2.557 180.217 177.584 0.126 0.000 1.175 127 A CA 1.767 53.742 52.037 -0.103 0.000 0.627 127 A CB -0.412 18.160 19.000 -0.713 0.000 0.815 127 A HN 0.255 nan 8.150 nan 0.000 0.443 128 V N -0.013 120.056 119.914 0.258 0.000 2.407 128 V HA -0.178 3.942 4.120 0.000 0.000 0.245 128 V C 2.495 178.753 176.094 0.274 0.000 1.041 128 V CA 1.500 64.019 62.300 0.365 0.000 1.040 128 V CB -0.825 31.235 31.823 0.395 0.000 0.671 128 V HN 0.540 nan 8.190 nan 0.000 0.455 129 L N 0.511 121.892 121.223 0.263 0.000 2.043 129 L HA -0.230 4.110 4.340 0.000 0.000 0.212 129 L C 2.760 179.768 176.870 0.230 0.000 1.075 129 L CA 1.842 56.832 54.840 0.250 0.000 0.752 129 L CB -0.793 41.439 42.059 0.288 0.000 0.891 129 L HN 0.383 nan 8.230 nan 0.000 0.432 130 A N -0.307 122.642 122.820 0.216 0.000 1.898 130 A HA -0.210 4.110 4.320 0.000 0.000 0.216 130 A C 2.189 179.867 177.584 0.158 0.000 1.181 130 A CA 1.545 53.633 52.037 0.084 0.000 0.620 130 A CB -0.646 18.323 19.000 -0.052 0.000 0.819 130 A HN 0.334 nan 8.150 nan 0.000 0.442 131 L N -0.434 120.924 121.223 0.225 0.000 2.131 131 L HA -0.012 4.329 4.340 0.000 0.000 0.210 131 L C 2.499 179.442 176.870 0.120 0.000 1.092 131 L CA 1.949 56.901 54.840 0.187 0.000 0.759 131 L CB -0.479 41.749 42.059 0.281 0.000 0.903 131 L HN 0.320 nan 8.230 nan 0.000 0.435 132 A N -0.469 122.430 122.820 0.132 0.000 2.067 132 A HA 0.371 4.691 4.320 0.000 0.000 0.217 132 A C 1.511 179.134 177.584 0.066 0.000 1.156 132 A CA 0.554 52.647 52.037 0.094 0.000 0.683 132 A CB -0.938 18.123 19.000 0.101 0.000 0.808 132 A HN 0.466 nan 8.150 nan 0.000 0.455 133 A N 0.234 123.103 122.820 0.081 0.000 2.448 133 A HA 0.245 4.565 4.320 0.000 0.000 0.239 133 A C 0.748 178.344 177.584 0.020 0.000 1.080 133 A CA 0.316 52.399 52.037 0.077 0.000 0.779 133 A CB 0.181 19.242 19.000 0.102 0.000 1.026 133 A HN 0.407 nan 8.150 nan 0.000 0.499 134 D N -0.253 120.154 120.400 0.012 0.000 2.149 134 D HA 0.025 4.665 4.640 0.000 0.000 0.201 134 D C -0.312 175.747 176.300 -0.401 0.000 0.972 134 D CA 1.526 55.414 54.000 -0.186 0.000 0.835 134 D CB -0.000 40.705 40.800 -0.158 0.000 0.966 134 D HN 0.489 nan 8.370 nan 0.000 0.476 135 F N -0.264 119.694 119.950 0.012 0.000 2.551 135 F HA 0.440 4.968 4.527 0.000 0.000 0.316 135 F C 0.247 176.053 175.800 0.010 0.000 1.089 135 F CA -1.034 56.970 58.000 0.007 0.000 0.915 135 F CB 1.814 40.813 39.000 -0.001 0.000 1.186 135 F HN -0.570 nan 8.300 nan 0.000 0.456 136 R N 1.885 122.498 120.500 0.189 0.000 2.320 136 R HA 0.585 4.925 4.340 0.000 0.000 0.319 136 R C -1.570 174.793 176.300 0.104 0.000 0.969 136 R CA -0.590 55.578 56.100 0.113 0.000 0.857 136 R CB 1.756 32.134 30.300 0.130 0.000 1.160 136 R HN 0.406 nan 8.270 nan 0.000 0.491 137 V N 2.908 122.861 119.914 0.065 0.000 2.333 137 V HA 0.614 4.734 4.120 0.000 0.000 0.274 137 V C -0.101 176.005 176.094 0.020 0.000 1.028 137 V CA -0.529 61.799 62.300 0.045 0.000 0.851 137 V CB 1.287 33.126 31.823 0.026 0.000 1.000 137 V HN 0.838 nan 8.190 nan 0.000 0.456 138 A N 4.147 126.983 122.820 0.026 0.000 2.393 138 A HA 0.789 5.109 4.320 0.000 0.000 0.306 138 A C -0.631 176.965 177.584 0.019 0.000 1.050 138 A CA -0.707 51.335 52.037 0.009 0.000 0.724 138 A CB 1.459 20.466 19.000 0.012 0.000 1.248 138 A HN 0.813 nan 8.150 nan 0.000 0.424 139 D N 1.784 122.197 120.400 0.022 0.000 2.432 139 D HA 0.449 5.089 4.640 0.000 0.000 0.258 139 D C -2.223 174.086 176.300 0.016 0.000 1.146 139 D CA -1.968 52.045 54.000 0.022 0.000 1.015 139 D CB 0.521 41.336 40.800 0.024 0.000 1.107 139 D HN 0.092 nan 8.370 nan 0.000 0.529 140 P HA -0.046 nan 4.420 nan 0.000 0.228 140 P C 1.000 178.304 177.300 0.007 0.000 1.151 140 P CA 1.233 64.340 63.100 0.013 0.000 0.770 140 P CB -0.046 31.661 31.700 0.012 0.000 0.786 141 S N -3.053 112.652 115.700 0.008 0.000 2.603 141 S HA 0.029 4.499 4.470 0.000 0.000 0.220 141 S C 0.878 175.456 174.600 -0.037 0.000 0.967 141 S CA 0.028 58.227 58.200 -0.001 0.000 0.920 141 S CB -1.407 61.805 63.200 0.020 0.000 0.773 141 S HN -0.001 nan 8.310 nan 0.000 0.529 142 T N 3.503 118.021 114.554 -0.060 0.000 2.902 142 T HA 0.275 4.625 4.350 0.000 0.000 0.301 142 T C -0.095 174.495 174.700 -0.183 0.000 1.012 142 T CA 0.258 62.256 62.100 -0.171 0.000 1.151 142 T CB 0.199 68.948 68.868 -0.198 0.000 0.946 142 T HN 0.407 nan 8.240 nan 0.000 0.542 143 R N 2.001 122.334 120.500 -0.278 0.000 2.510 143 R HA 0.381 4.721 4.340 0.000 0.000 0.294 143 R C -1.255 174.880 176.300 -0.276 0.000 1.056 143 R CA -0.505 55.491 56.100 -0.174 0.000 0.918 143 R CB 1.255 31.500 30.300 -0.091 0.000 1.187 143 R HN 0.474 nan 8.270 nan 0.000 0.437 144 F N 1.599 121.495 119.950 -0.089 0.000 2.394 144 F HA 0.621 5.149 4.527 0.000 0.000 0.340 144 F C 0.609 176.307 175.800 -0.170 0.000 1.105 144 F CA -0.550 57.342 58.000 -0.180 0.000 1.124 144 F CB 1.822 40.747 39.000 -0.125 0.000 1.145 144 F HN 0.468 nan 8.300 nan 0.000 0.505 145 A N 3.774 126.524 122.820 -0.117 0.000 2.357 145 A HA 0.650 4.970 4.320 0.000 0.000 0.295 145 A C -1.380 176.049 177.584 -0.259 0.000 1.121 145 A CA -0.514 51.467 52.037 -0.094 0.000 0.742 145 A CB 0.073 19.025 19.000 -0.080 0.000 1.181 145 A HN 0.623 nan 8.150 nan 0.000 0.454 146 F N 3.592 123.544 119.950 0.003 0.000 2.541 146 F HA 0.266 4.793 4.527 0.000 0.000 0.351 146 F C 0.762 176.495 175.800 -0.111 0.000 1.209 146 F CA -0.410 57.571 58.000 -0.032 0.000 1.277 146 F CB 0.846 39.914 39.000 0.113 0.000 1.632 146 F HN 0.510 nan 8.300 nan 0.000 0.619 147 L N -1.793 119.272 121.223 -0.263 0.000 3.017 147 L HA 0.368 4.708 4.340 0.000 0.000 0.255 147 L C 0.830 177.611 176.870 -0.148 0.000 1.247 147 L CA -0.208 54.545 54.840 -0.145 0.000 1.038 147 L CB -1.859 40.122 42.059 -0.131 0.000 1.380 147 L HN 0.137 nan 8.230 nan 0.000 0.548 148 F N 1.025 121.042 119.950 0.111 0.000 2.154 148 F HA -0.216 4.311 4.527 0.000 0.000 0.301 148 F C 2.662 178.506 175.800 0.073 0.000 1.087 148 F CA 1.951 60.007 58.000 0.093 0.000 1.274 148 F CB -1.387 37.674 39.000 0.103 0.000 1.009 148 F HN 0.412 nan 8.300 nan 0.000 0.485 149 T N -1.925 112.767 114.554 0.230 0.000 2.962 149 T HA -0.111 4.239 4.350 0.000 0.000 0.270 149 T C 1.907 176.666 174.700 0.098 0.000 1.088 149 T CA 0.604 62.793 62.100 0.148 0.000 1.127 149 T CB -0.251 68.689 68.868 0.120 0.000 0.883 149 T HN 0.116 nan 8.240 nan 0.000 0.493 150 R N 1.391 121.936 120.500 0.076 0.000 2.237 150 R HA 0.094 4.434 4.340 0.000 0.000 0.219 150 R C 2.268 178.597 176.300 0.048 0.000 1.080 150 R CA 1.023 57.150 56.100 0.045 0.000 0.995 150 R CB -0.853 29.457 30.300 0.017 0.000 0.875 150 R HN 0.637 nan 8.270 nan 0.000 0.462 151 V N -3.505 116.452 119.914 0.072 0.000 3.483 151 V HA 0.468 4.588 4.120 0.000 0.000 0.301 151 V C 0.880 177.024 176.094 0.084 0.000 1.389 151 V CA 0.431 62.775 62.300 0.074 0.000 1.101 151 V CB 0.165 32.038 31.823 0.084 0.000 0.971 151 V HN 0.314 nan 8.190 nan 0.000 0.434 152 G N 0.711 109.563 108.800 0.086 0.000 2.137 152 G HA2 -0.200 3.760 3.960 0.000 0.000 0.237 152 G HA3 -0.200 3.760 3.960 0.000 0.000 0.237 152 G C -0.252 174.702 174.900 0.090 0.000 1.002 152 G CA 0.540 45.686 45.100 0.076 0.000 0.702 152 G HN 0.609 nan 8.290 nan 0.000 0.515 153 L N 0.294 121.594 121.223 0.128 0.000 2.286 153 L HA 0.775 5.115 4.340 0.000 0.000 0.265 153 L C 1.148 178.099 176.870 0.134 0.000 1.012 153 L CA -0.542 54.375 54.840 0.129 0.000 0.818 153 L CB 1.833 43.994 42.059 0.169 0.000 1.337 153 L HN 0.348 nan 8.230 nan 0.000 0.438 154 S N -0.744 115.001 115.700 0.075 0.000 2.601 154 S HA 0.258 4.728 4.470 0.000 0.000 0.271 154 S C 0.955 175.594 174.600 0.066 0.000 1.305 154 S CA -0.054 58.183 58.200 0.060 0.000 1.022 154 S CB 1.508 64.716 63.200 0.014 0.000 0.940 154 S HN 0.774 nan 8.310 nan 0.000 0.525 155 G N 1.056 109.924 108.800 0.113 0.000 2.534 155 G HA2 0.180 4.140 3.960 0.000 0.000 0.217 155 G HA3 0.180 4.140 3.960 0.000 0.000 0.217 155 G C 0.787 175.702 174.900 0.025 0.000 1.128 155 G CA 0.141 45.363 45.100 0.204 0.000 0.784 155 G HN 1.104 nan 8.290 nan 0.000 0.542 156 G N 0.379 109.146 108.800 -0.055 0.000 3.213 156 G HA2 0.413 4.373 3.960 0.000 0.000 0.263 156 G HA3 0.413 4.373 3.960 0.000 0.000 0.263 156 G C -0.714 174.061 174.900 -0.208 0.000 0.829 156 G CA -0.270 44.773 45.100 -0.094 0.000 1.983 156 G HN 0.324 nan 8.290 nan 0.000 0.616 160 A N 1.062 123.913 122.820 0.051 0.000 1.933 160 A HA 0.407 4.728 4.320 0.000 0.000 0.218 160 A C 2.627 180.217 177.584 0.011 0.000 1.175 160 A CA 2.490 54.577 52.037 0.083 0.000 0.628 160 A CB -0.504 18.604 19.000 0.180 0.000 0.814 160 A HN 1.214 nan 8.150 nan 0.000 0.444 161 A N -1.994 120.830 122.820 0.007 0.000 2.066 161 A HA 0.021 4.341 4.320 0.000 0.000 0.218 161 A C 2.011 179.604 177.584 0.014 0.000 1.157 161 A CA 1.413 53.443 52.037 -0.011 0.000 0.670 161 A CB -0.580 18.415 19.000 -0.008 0.000 0.804 161 A HN 0.735 nan 8.150 nan 0.000 0.453 162 Y N -0.049 120.215 120.300 -0.061 0.000 2.201 162 Y HA 0.050 4.600 4.550 0.000 0.000 0.292 162 Y C 1.877 177.741 175.900 -0.059 0.000 1.119 162 Y CA 1.573 59.640 58.100 -0.056 0.000 1.127 162 Y CB -0.139 38.291 38.460 -0.049 0.000 1.019 162 Y HN 0.164 nan 8.280 nan 0.000 0.514 163 L N -0.664 120.613 121.223 0.090 0.000 2.072 163 L HA -0.137 4.203 4.340 0.000 0.000 0.205 163 L C 2.307 179.106 176.870 -0.118 0.000 1.079 163 L CA 0.737 55.575 54.840 -0.003 0.000 0.752 163 L CB -0.580 41.546 42.059 0.112 0.000 0.906 163 L HN 0.304 nan 8.230 nan 0.000 0.436 164 L N 0.929 122.073 121.223 -0.131 0.000 2.017 164 L HA -0.091 4.249 4.340 0.000 0.000 0.208 164 L C -0.538 176.220 176.870 -0.187 0.000 1.073 164 L CA 2.120 56.835 54.840 -0.208 0.000 0.745 164 L CB -1.513 40.332 42.059 -0.356 0.000 0.894 164 L HN 0.083 nan 8.230 nan 0.000 0.432 165 P HA -0.149 nan 4.420 nan 0.000 0.220 165 P C 1.284 178.485 177.300 -0.166 0.000 1.148 165 P CA 1.488 64.494 63.100 -0.158 0.000 0.803 165 P CB -0.146 31.461 31.700 -0.155 0.000 0.782 166 R N -0.940 119.432 120.500 -0.213 0.000 2.236 166 R HA 0.043 4.383 4.340 0.000 0.000 0.208 166 R C 1.851 178.065 176.300 -0.143 0.000 1.036 166 R CA 0.523 56.502 56.100 -0.203 0.000 1.001 166 R CB -0.373 29.752 30.300 -0.291 0.000 0.896 166 R HN 0.135 nan 8.270 nan 0.000 0.464 167 V N -0.288 119.547 119.914 -0.132 0.000 2.492 167 V HA -0.070 4.050 4.120 0.000 0.000 0.241 167 V C 1.778 177.817 176.094 -0.092 0.000 1.041 167 V CA 1.293 63.528 62.300 -0.108 0.000 1.057 167 V CB 0.645 32.402 31.823 -0.110 0.000 0.711 167 V HN 0.226 nan 8.190 nan 0.000 0.468 168 V N -2.049 117.810 119.914 -0.091 0.000 3.528 168 V HA 0.772 4.892 4.120 0.000 0.000 0.294 168 V C 0.679 176.791 176.094 0.029 0.000 1.404 168 V CA 0.201 62.482 62.300 -0.032 0.000 1.065 168 V CB -0.425 31.363 31.823 -0.058 0.000 0.904 168 V HN 0.844 nan 8.190 nan 0.000 0.435 169 G N 0.437 109.212 108.800 -0.043 0.000 2.675 169 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 169 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 169 G C -0.364 174.485 174.900 -0.085 0.000 1.215 169 G CA -0.119 44.941 45.100 -0.065 0.000 0.777 169 G HN 0.757 nan 8.290 nan 0.000 0.638 170 L N 1.967 123.128 121.223 -0.104 0.000 2.141 170 L HA 0.232 4.572 4.340 0.000 0.000 0.209 170 L C 2.630 179.440 176.870 -0.100 0.000 1.094 170 L CA 3.473 58.254 54.840 -0.099 0.000 0.763 170 L CB -0.858 41.146 42.059 -0.091 0.000 0.908 170 L HN 1.182 nan 8.230 nan 0.000 0.437 171 G N -1.718 106.995 108.800 -0.145 0.000 2.434 171 G HA2 -0.256 3.704 3.960 0.000 0.000 0.214 171 G HA3 -0.256 3.704 3.960 0.000 0.000 0.214 171 G C 1.447 176.277 174.900 -0.116 0.000 1.202 171 G CA 0.779 45.779 45.100 -0.166 0.000 0.788 171 G HN 0.508 nan 8.290 nan 0.000 0.539 172 H N 1.013 120.043 119.070 -0.067 0.000 2.352 172 H HA -0.014 4.542 4.556 0.000 0.000 0.299 172 H C 2.916 178.183 175.328 -0.102 0.000 1.097 172 H CA 1.266 57.270 56.048 -0.074 0.000 1.311 172 H CB -0.678 29.034 29.762 -0.083 0.000 1.377 172 H HN 0.375 nan 8.280 nan 0.000 0.504 173 A N 0.314 123.130 122.820 -0.007 0.000 1.930 173 A HA -0.149 4.171 4.320 0.000 0.000 0.217 173 A C 2.637 180.173 177.584 -0.080 0.000 1.175 173 A CA 1.978 53.954 52.037 -0.103 0.000 0.627 173 A CB -0.838 18.082 19.000 -0.134 0.000 0.815 173 A HN 0.411 nan 8.150 nan 0.000 0.443 174 T N -0.607 113.917 114.554 -0.050 0.000 2.708 174 T HA -0.174 4.176 4.350 0.000 0.000 0.266 174 T C 2.077 176.773 174.700 -0.007 0.000 1.037 174 T CA 1.658 63.739 62.100 -0.031 0.000 1.146 174 T CB -0.244 68.606 68.868 -0.031 0.000 0.865 174 T HN 0.624 nan 8.240 nan 0.000 0.435 175 R N 0.310 120.814 120.500 0.006 0.000 2.073 175 R HA -0.067 4.274 4.340 0.000 0.000 0.234 175 R C 2.201 178.523 176.300 0.037 0.000 1.134 175 R CA 1.272 57.390 56.100 0.029 0.000 0.952 175 R CB -0.461 29.872 30.300 0.054 0.000 0.850 175 R HN 0.208 nan 8.270 nan 0.000 0.433 176 L N 0.912 122.146 121.223 0.019 0.000 2.046 176 L HA -0.047 4.293 4.340 0.000 0.000 0.208 176 L C 1.277 178.191 176.870 0.073 0.000 1.077 176 L CA 1.442 56.304 54.840 0.037 0.000 0.747 176 L CB -0.528 41.492 42.059 -0.066 0.000 0.896 176 L HN 0.181 nan 8.230 nan 0.000 0.432 180 G N 1.457 110.317 108.800 0.100 0.000 2.160 180 G HA2 -0.219 3.742 3.960 0.000 0.000 0.251 180 G HA3 -0.219 3.742 3.960 0.000 0.000 0.251 180 G C -0.203 174.746 174.900 0.082 0.000 1.008 180 G CA 0.536 45.700 45.100 0.106 0.000 0.724 180 G HN 0.327 nan 8.290 nan 0.000 0.514 181 D N 0.888 121.338 120.400 0.083 0.000 2.341 181 D HA 0.431 5.071 4.640 0.000 0.000 0.245 181 D C 1.109 177.458 176.300 0.081 0.000 1.106 181 D CA 0.341 54.380 54.000 0.065 0.000 0.905 181 D CB 0.703 41.536 40.800 0.055 0.000 1.202 181 D HN 0.125 nan 8.370 nan 0.000 0.426 182 T N 0.780 115.368 114.554 0.056 0.000 2.933 182 T HA 0.148 4.498 4.350 0.000 0.000 0.306 182 T C 0.256 175.009 174.700 0.089 0.000 1.045 182 T CA -0.214 61.923 62.100 0.061 0.000 1.143 182 T CB 0.384 69.270 68.868 0.030 0.000 1.003 182 T HN 0.005 nan 8.240 nan 0.000 0.540 183 V N 5.657 125.655 119.914 0.141 0.000 2.334 183 V HA 0.326 4.446 4.120 0.000 0.000 0.281 183 V C 0.648 176.843 176.094 0.169 0.000 1.016 183 V CA -0.833 61.560 62.300 0.155 0.000 0.832 183 V CB 0.893 32.834 31.823 0.197 0.000 0.999 183 V HN 0.746 nan 8.190 nan 0.000 0.439 184 R N 2.946 123.505 120.500 0.098 0.000 2.577 184 R HA 0.560 4.901 4.340 0.000 0.000 0.269 184 R C 1.580 177.934 176.300 0.091 0.000 1.084 184 R CA -0.019 56.125 56.100 0.072 0.000 1.163 184 R CB 0.686 31.009 30.300 0.038 0.000 1.100 184 R HN 0.716 nan 8.270 nan 0.000 0.547 185 A N 2.610 125.470 122.820 0.068 0.000 1.903 185 A HA -0.148 4.172 4.320 0.000 0.000 0.219 185 A C -0.632 176.988 177.584 0.061 0.000 1.191 185 A CA 1.615 53.697 52.037 0.075 0.000 0.638 185 A CB -1.457 17.569 19.000 0.043 0.000 0.823 185 A HN 0.576 nan 8.150 nan 0.000 0.451 186 P HA -0.147 nan 4.420 nan 0.000 0.215 186 P C 1.514 178.820 177.300 0.011 0.000 1.157 186 P CA 1.457 64.571 63.100 0.023 0.000 0.863 186 P CB -0.069 31.641 31.700 0.017 0.000 0.787 187 E N -0.246 119.959 120.200 0.008 0.000 2.058 187 E HA -0.221 4.129 4.350 0.000 0.000 0.194 187 E C 1.954 178.528 176.600 -0.044 0.000 0.997 187 E CA 1.302 57.686 56.400 -0.026 0.000 0.801 187 E CB -0.546 29.140 29.700 -0.023 0.000 0.746 187 E HN 0.024 nan 8.360 nan 0.000 0.450 188 A N 1.522 124.350 122.820 0.012 0.000 1.892 188 A HA -0.251 4.069 4.320 0.000 0.000 0.218 188 A C 2.137 179.710 177.584 -0.018 0.000 1.188 188 A CA 1.744 53.783 52.037 0.003 0.000 0.631 188 A CB -0.676 18.438 19.000 0.191 0.000 0.822 188 A HN 0.286 nan 8.150 nan 0.000 0.447 189 E N -0.024 120.187 120.200 0.019 0.000 2.058 189 E HA -0.198 4.152 4.350 0.000 0.000 0.194 189 E C 2.249 178.838 176.600 -0.018 0.000 0.997 189 E CA 1.292 57.698 56.400 0.010 0.000 0.801 189 E CB -0.269 29.444 29.700 0.021 0.000 0.746 189 E HN 0.621 nan 8.360 nan 0.000 0.450 190 R N 0.126 120.607 120.500 -0.032 0.000 2.115 190 R HA -0.037 4.303 4.340 0.000 0.000 0.230 190 R C 2.485 178.744 176.300 -0.067 0.000 1.111 190 R CA 1.289 57.365 56.100 -0.039 0.000 0.976 190 R CB -0.262 30.016 30.300 -0.037 0.000 0.870 190 R HN 0.332 nan 8.270 nan 0.000 0.445 191 I N -4.025 116.466 120.570 -0.131 0.000 3.793 191 I HA 0.341 4.511 4.170 0.000 0.000 0.315 191 I C 0.756 176.812 176.117 -0.101 0.000 1.275 191 I CA 0.675 61.870 61.300 -0.176 0.000 1.214 191 I CB 0.772 38.508 38.000 -0.440 0.000 1.018 191 I HN 0.170 nan 8.210 nan 0.000 0.439 192 G N 1.868 110.619 108.800 -0.083 0.000 2.148 192 G HA2 -0.204 3.757 3.960 0.000 0.000 0.203 192 G HA3 -0.204 3.757 3.960 0.000 0.000 0.203 192 G C 0.457 175.306 174.900 -0.084 0.000 0.993 192 G CA 0.161 45.222 45.100 -0.065 0.000 0.661 192 G HN 0.378 nan 8.290 nan 0.000 0.518 193 L N 0.164 121.317 121.223 -0.117 0.000 2.492 193 L HA 0.321 4.662 4.340 0.000 0.000 0.223 193 L C 0.720 177.577 176.870 -0.022 0.000 1.132 193 L CA 0.447 55.191 54.840 -0.159 0.000 0.850 193 L CB 0.009 41.817 42.059 -0.418 0.000 0.966 193 L HN 0.187 nan 8.230 nan 0.000 0.454 194 I N -1.067 119.517 120.570 0.023 0.000 2.378 194 I HA 0.148 4.318 4.170 0.000 0.000 0.291 194 I C 0.939 177.094 176.117 0.063 0.000 0.992 194 I CA 0.179 61.526 61.300 0.079 0.000 1.154 194 I CB 1.778 39.831 38.000 0.087 0.000 1.315 194 I HN -0.090 nan 8.210 nan 0.000 0.448 195 S N 3.875 119.631 115.700 0.093 0.000 2.421 195 S HA 0.060 4.530 4.470 0.000 0.000 0.224 195 S C 0.599 175.268 174.600 0.114 0.000 1.035 195 S CA 0.399 58.674 58.200 0.123 0.000 0.953 195 S CB 0.364 63.706 63.200 0.237 0.000 0.810 195 S HN 0.708 nan 8.310 nan 0.000 0.497 196 E N 0.444 120.701 120.200 0.094 0.000 2.287 196 E HA 0.379 4.729 4.350 0.000 0.000 0.274 196 E C -2.005 174.624 176.600 0.048 0.000 0.896 196 E CA -0.528 55.908 56.400 0.061 0.000 0.788 196 E CB 1.377 31.104 29.700 0.045 0.000 1.244 196 E HN 0.059 nan 8.360 nan 0.000 0.408 197 L N 4.449 125.695 121.223 0.039 0.000 2.264 197 L HA 0.452 4.792 4.340 0.000 0.000 0.289 197 L C -0.139 176.744 176.870 0.022 0.000 1.044 197 L CA 0.222 55.081 54.840 0.032 0.000 0.807 197 L CB 1.245 43.322 42.059 0.031 0.000 1.192 197 L HN 0.655 nan 8.230 nan 0.000 0.425 198 T N 0.811 115.376 114.554 0.018 0.000 2.937 198 T HA 0.542 4.892 4.350 0.000 0.000 0.283 198 T C 0.141 174.846 174.700 0.008 0.000 1.012 198 T CA -0.849 61.257 62.100 0.010 0.000 0.997 198 T CB 0.833 69.704 68.868 0.005 0.000 1.136 198 T HN 0.638 nan 8.240 nan 0.000 0.551 199 E N 0.471 120.673 120.200 0.003 0.000 2.392 199 E HA 0.169 4.519 4.350 0.000 0.000 0.256 199 E C -0.002 176.597 176.600 -0.001 0.000 1.145 199 E CA -0.406 55.995 56.400 0.001 0.000 0.929 199 E CB 0.524 30.223 29.700 -0.002 0.000 0.998 199 E HN 0.741 nan 8.360 nan 0.000 0.442 200 E N -0.064 120.135 120.200 -0.001 0.000 2.502 200 E HA -0.038 4.312 4.350 0.000 0.000 0.261 200 E C 0.714 177.305 176.600 -0.016 0.000 0.974 200 E CA 1.146 57.544 56.400 -0.004 0.000 0.936 200 E CB 0.043 29.742 29.700 -0.002 0.000 0.926 200 E HN 0.660 nan 8.360 nan 0.000 0.459 201 G N 4.600 113.384 108.800 -0.028 0.000 2.189 201 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 201 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 201 G C 0.828 175.694 174.900 -0.057 0.000 0.975 201 G CA 0.527 45.593 45.100 -0.056 0.000 0.644 201 G HN 0.570 nan 8.290 nan 0.000 0.537 202 R N -0.023 120.456 120.500 -0.035 0.000 2.427 202 R HA 0.520 4.860 4.340 0.000 0.000 0.262 202 R C 2.375 178.661 176.300 -0.024 0.000 0.943 202 R CA 0.836 56.919 56.100 -0.029 0.000 1.081 202 R CB -0.018 30.272 30.300 -0.017 0.000 1.166 202 R HN 0.492 nan 8.270 nan 0.000 0.534 203 A N 1.414 124.219 122.820 -0.025 0.000 1.898 203 A HA -0.153 4.167 4.320 0.000 0.000 0.216 203 A C 1.576 179.161 177.584 0.002 0.000 1.181 203 A CA 1.352 53.389 52.037 0.001 0.000 0.620 203 A CB -0.088 18.935 19.000 0.038 0.000 0.819 203 A HN 0.097 nan 8.150 nan 0.000 0.442 204 D N -0.730 119.659 120.400 -0.018 0.000 2.144 204 D HA -0.143 4.497 4.640 0.000 0.000 0.200 204 D C 1.918 178.212 176.300 -0.010 0.000 0.978 204 D CA 1.399 55.397 54.000 -0.005 0.000 0.833 204 D CB -0.246 40.540 40.800 -0.024 0.000 0.961 204 D HN 0.737 nan 8.370 nan 0.000 0.470 205 E N 0.800 120.988 120.200 -0.020 0.000 2.047 205 E HA -0.130 4.220 4.350 0.000 0.000 0.191 205 E C 2.017 178.606 176.600 -0.018 0.000 0.987 205 E CA 0.908 57.297 56.400 -0.018 0.000 0.799 205 E CB 0.061 29.749 29.700 -0.020 0.000 0.752 205 E HN 0.106 nan 8.360 nan 0.000 0.449 206 A N 1.360 124.170 122.820 -0.017 0.000 1.902 206 A HA -0.098 4.222 4.320 0.000 0.000 0.217 206 A C 2.405 179.971 177.584 -0.031 0.000 1.181 206 A CA 1.854 53.878 52.037 -0.021 0.000 0.623 206 A CB -0.752 18.239 19.000 -0.014 0.000 0.818 206 A HN 0.422 nan 8.150 nan 0.000 0.443 207 A N -0.336 122.473 122.820 -0.019 0.000 1.933 207 A HA -0.168 4.152 4.320 0.000 0.000 0.218 207 A C 2.245 179.809 177.584 -0.034 0.000 1.175 207 A CA 1.744 53.767 52.037 -0.024 0.000 0.628 207 A CB -0.490 18.517 19.000 0.011 0.000 0.814 207 A HN 0.568 nan 8.150 nan 0.000 0.444 208 R N -0.843 119.644 120.500 -0.022 0.000 2.081 208 R HA -0.114 4.226 4.340 0.000 0.000 0.235 208 R C 2.072 178.353 176.300 -0.033 0.000 1.131 208 R CA 2.001 58.088 56.100 -0.022 0.000 0.960 208 R CB -0.538 29.754 30.300 -0.014 0.000 0.856 208 R HN 0.473 nan 8.270 nan 0.000 0.436 209 T N 1.611 116.143 114.554 -0.035 0.000 2.777 209 T HA -0.134 4.217 4.350 0.000 0.000 0.266 209 T C 1.612 176.274 174.700 -0.063 0.000 1.040 209 T CA 1.190 63.267 62.100 -0.038 0.000 1.141 209 T CB -0.195 68.655 68.868 -0.031 0.000 0.868 209 T HN 0.159 nan 8.240 nan 0.000 0.444 210 L N 1.592 122.756 121.223 -0.098 0.000 2.046 210 L HA 0.132 4.472 4.340 0.000 0.000 0.208 210 L C 2.579 179.342 176.870 -0.179 0.000 1.077 210 L CA 1.855 56.589 54.840 -0.177 0.000 0.747 210 L CB -1.093 40.812 42.059 -0.257 0.000 0.896 210 L HN 0.206 nan 8.230 nan 0.000 0.432 211 A N -0.399 122.348 122.820 -0.123 0.000 1.933 211 A HA -0.245 4.075 4.320 0.000 0.000 0.218 211 A C 2.438 179.990 177.584 -0.053 0.000 1.175 211 A CA 1.796 53.781 52.037 -0.086 0.000 0.628 211 A CB -0.590 18.384 19.000 -0.045 0.000 0.814 211 A HN 0.487 nan 8.150 nan 0.000 0.444 212 R N -0.011 120.465 120.500 -0.039 0.000 2.090 212 R HA -0.002 4.338 4.340 0.000 0.000 0.228 212 R C 2.210 178.513 176.300 0.004 0.000 1.110 212 R CA 1.630 57.724 56.100 -0.009 0.000 0.973 212 R CB -0.597 29.701 30.300 -0.004 0.000 0.869 212 R HN 0.549 nan 8.270 nan 0.000 0.440 213 R N 0.069 120.556 120.500 -0.022 0.000 2.080 213 R HA -0.122 4.218 4.340 0.000 0.000 0.236 213 R C 2.070 178.376 176.300 0.010 0.000 1.137 213 R CA 2.035 58.131 56.100 -0.007 0.000 0.943 213 R CB -0.468 29.801 30.300 -0.051 0.000 0.846 213 R HN 0.289 nan 8.270 nan 0.000 0.431 214 L N 0.213 121.396 121.223 -0.067 0.000 2.046 214 L HA -0.135 4.205 4.340 0.000 0.000 0.208 214 L C 2.700 179.640 176.870 0.117 0.000 1.077 214 L CA 1.443 56.243 54.840 -0.065 0.000 0.747 214 L CB -0.500 41.444 42.059 -0.193 0.000 0.896 214 L HN 0.332 nan 8.230 nan 0.000 0.432 215 A N -0.792 122.070 122.820 0.071 0.000 2.067 215 A HA -0.188 4.133 4.320 0.000 0.000 0.219 215 A C 1.785 179.438 177.584 0.115 0.000 1.158 215 A CA 1.634 53.725 52.037 0.090 0.000 0.661 215 A CB -0.380 18.647 19.000 0.044 0.000 0.801 215 A HN 0.334 nan 8.150 nan 0.000 0.452 216 D N -0.308 120.168 120.400 0.127 0.000 2.347 216 D HA 0.116 4.757 4.640 0.000 0.000 0.213 216 D C 1.195 177.650 176.300 0.259 0.000 0.985 216 D CA 0.887 54.988 54.000 0.168 0.000 0.879 216 D CB -0.040 40.849 40.800 0.149 0.000 0.919 216 D HN 0.417 nan 8.370 nan 0.000 0.526 217 G N 0.751 109.673 108.800 0.203 0.000 2.532 217 G HA2 0.379 4.339 3.960 0.000 0.000 0.291 217 G HA3 0.379 4.339 3.960 0.000 0.000 0.291 217 G C -2.522 172.161 174.900 -0.363 0.000 1.349 217 G CA -1.024 44.069 45.100 -0.011 0.000 1.038 217 G HN -0.118 nan 8.290 nan 0.000 0.518 218 P HA 0.243 nan 4.420 nan 0.000 0.277 218 P C 0.472 177.402 177.300 -0.617 0.000 1.354 218 P CA 0.067 62.701 63.100 -0.776 0.000 0.891 218 P CB 1.219 32.226 31.700 -1.154 0.000 1.058 219 A N 4.441 127.120 122.820 -0.236 0.000 1.930 219 A HA -0.167 4.154 4.320 0.000 0.000 0.217 219 A C 1.857 179.409 177.584 -0.053 0.000 1.175 219 A CA 1.163 53.157 52.037 -0.072 0.000 0.627 219 A CB -1.137 17.892 19.000 0.049 0.000 0.815 219 A HN 0.480 nan 8.150 nan 0.000 0.443 220 L N -0.398 120.784 121.223 -0.069 0.000 2.109 220 L HA 0.040 4.380 4.340 0.000 0.000 0.207 220 L C 2.642 179.473 176.870 -0.066 0.000 1.086 220 L CA 1.940 56.762 54.840 -0.030 0.000 0.760 220 L CB -0.775 41.279 42.059 -0.008 0.000 0.910 220 L HN 0.326 nan 8.230 nan 0.000 0.437 221 A N -1.235 121.487 122.820 -0.162 0.000 1.902 221 A HA -0.256 4.064 4.320 0.000 0.000 0.217 221 A C 2.129 179.667 177.584 -0.078 0.000 1.181 221 A CA 1.914 53.850 52.037 -0.168 0.000 0.623 221 A CB -1.070 17.754 19.000 -0.294 0.000 0.818 221 A HN 0.697 nan 8.150 nan 0.000 0.443 222 H N -0.744 118.287 119.070 -0.065 0.000 2.321 222 H HA -0.011 4.545 4.556 0.000 0.000 0.300 222 H C 2.542 177.873 175.328 0.006 0.000 1.087 222 H CA 0.898 56.936 56.048 -0.017 0.000 1.319 222 H CB -0.011 29.757 29.762 0.011 0.000 1.379 222 H HN 0.561 nan 8.280 nan 0.000 0.501 223 A N 0.891 123.792 122.820 0.134 0.000 1.902 223 A HA -0.189 4.131 4.320 0.000 0.000 0.217 223 A C 2.211 179.814 177.584 0.031 0.000 1.181 223 A CA 1.323 53.407 52.037 0.079 0.000 0.623 223 A CB -0.222 18.822 19.000 0.073 0.000 0.818 223 A HN 0.307 nan 8.150 nan 0.000 0.443 224 Q N -0.457 119.353 119.800 0.016 0.000 2.224 224 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 224 Q C 2.137 178.133 176.000 -0.006 0.000 0.970 224 Q CA 1.795 57.595 55.803 -0.005 0.000 0.865 224 Q CB -0.925 27.802 28.738 -0.019 0.000 0.922 224 Q HN 0.676 nan 8.270 nan 0.000 0.445 225 T N 1.096 115.656 114.554 0.011 0.000 2.746 225 T HA -0.152 4.198 4.350 0.000 0.000 0.267 225 T C 1.831 176.527 174.700 -0.007 0.000 1.039 225 T CA 1.627 63.731 62.100 0.007 0.000 1.142 225 T CB -0.023 68.868 68.868 0.037 0.000 0.866 225 T HN 0.296 nan 8.240 nan 0.000 0.444 226 K N 1.013 121.413 120.400 0.000 0.000 2.025 226 K HA 0.012 4.332 4.320 0.000 0.000 0.207 226 K C 2.519 179.100 176.600 -0.033 0.000 1.049 226 K CA 1.181 57.453 56.287 -0.025 0.000 0.933 226 K CB -0.341 32.147 32.500 -0.021 0.000 0.714 226 K HN 0.245 nan 8.250 nan 0.000 0.438 227 A N 0.960 123.763 122.820 -0.029 0.000 1.908 227 A HA -0.145 4.175 4.320 0.000 0.000 0.218 227 A C 2.007 179.574 177.584 -0.028 0.000 1.181 227 A CA 1.329 53.346 52.037 -0.033 0.000 0.627 227 A CB -0.507 18.475 19.000 -0.030 0.000 0.818 227 A HN 0.294 nan 8.150 nan 0.000 0.445 228 L N -0.696 120.512 121.223 -0.025 0.000 2.072 228 L HA -0.028 4.313 4.340 0.000 0.000 0.205 228 L C 2.469 179.325 176.870 -0.024 0.000 1.079 228 L CA 1.183 56.008 54.840 -0.025 0.000 0.752 228 L CB -0.682 41.361 42.059 -0.026 0.000 0.906 228 L HN 0.355 nan 8.230 nan 0.000 0.436 229 L N -1.261 119.944 121.223 -0.029 0.000 1.989 229 L HA -0.285 4.056 4.340 0.000 0.000 0.211 229 L C 2.436 179.294 176.870 -0.019 0.000 1.071 229 L CA 1.812 56.633 54.840 -0.032 0.000 0.749 229 L CB -0.833 41.197 42.059 -0.047 0.000 0.890 229 L HN 0.275 nan 8.230 nan 0.000 0.431 230 T N -0.434 114.109 114.554 -0.018 0.000 2.708 230 T HA -0.194 4.157 4.350 0.000 0.000 0.266 230 T C 1.892 176.598 174.700 0.009 0.000 1.037 230 T CA 1.439 63.539 62.100 -0.001 0.000 1.146 230 T CB -0.248 68.608 68.868 -0.019 0.000 0.865 230 T HN 0.468 nan 8.240 nan 0.000 0.435 231 A N 1.376 124.191 122.820 -0.007 0.000 1.929 231 A HA -0.052 4.268 4.320 0.000 0.000 0.216 231 A C 2.094 179.679 177.584 0.002 0.000 1.176 231 A CA 1.223 53.256 52.037 -0.007 0.000 0.628 231 A CB -0.376 18.613 19.000 -0.018 0.000 0.816 231 A HN 0.560 nan 8.150 nan 0.000 0.444 232 E N -0.100 120.098 120.200 -0.004 0.000 2.427 232 E HA 0.032 4.382 4.350 0.000 0.000 0.196 232 E C 1.560 178.159 176.600 -0.001 0.000 1.028 232 E CA 0.107 56.503 56.400 -0.007 0.000 0.864 232 E CB -0.190 29.500 29.700 -0.016 0.000 0.813 232 E HN 0.604 nan 8.360 nan 0.000 0.514 233 L N 1.098 122.329 121.223 0.013 0.000 2.187 233 L HA -0.155 4.186 4.340 0.000 0.000 0.213 233 L C 0.641 177.538 176.870 0.045 0.000 1.100 233 L CA 0.779 55.632 54.840 0.022 0.000 0.765 233 L CB -0.213 41.883 42.059 0.060 0.000 0.904 233 L HN 0.077 nan 8.230 nan 0.000 0.437 237 L N 1.544 122.757 121.223 -0.016 0.000 2.013 237 L HA -0.082 4.258 4.340 0.000 0.000 0.212 237 L C 2.261 179.121 176.870 -0.016 0.000 1.073 237 L CA 3.184 58.014 54.840 -0.017 0.000 0.753 237 L CB -1.200 40.849 42.059 -0.017 0.000 0.890 237 L HN 0.616 nan 8.230 nan 0.000 0.432 238 A N -0.802 122.010 122.820 -0.015 0.000 1.969 238 A HA -0.027 4.293 4.320 0.000 0.000 0.218 238 A C 2.412 179.987 177.584 -0.015 0.000 1.169 238 A CA 1.655 53.684 52.037 -0.014 0.000 0.635 238 A CB -1.048 17.944 19.000 -0.013 0.000 0.810 238 A HN 0.600 nan 8.150 nan 0.000 0.445 239 A N -0.187 122.625 122.820 -0.015 0.000 1.929 239 A HA 0.259 4.579 4.320 0.000 0.000 0.216 239 A C 2.471 180.044 177.584 -0.017 0.000 1.176 239 A CA 1.706 53.733 52.037 -0.015 0.000 0.628 239 A CB -0.915 18.076 19.000 -0.014 0.000 0.816 239 A HN 0.983 nan 8.150 nan 0.000 0.444 240 A N 0.154 122.964 122.820 -0.017 0.000 1.908 240 A HA -0.060 4.260 4.320 0.000 0.000 0.218 240 A C 2.282 179.854 177.584 -0.021 0.000 1.181 240 A CA 2.252 54.278 52.037 -0.019 0.000 0.627 240 A CB -1.241 17.748 19.000 -0.019 0.000 0.818 240 A HN 1.155 nan 8.150 nan 0.000 0.445 241 V N -2.839 117.063 119.914 -0.020 0.000 2.809 241 V HA -0.108 4.012 4.120 0.000 0.000 0.256 241 V C 1.901 177.982 176.094 -0.021 0.000 1.080 241 V CA 1.956 64.244 62.300 -0.021 0.000 1.102 241 V CB -0.695 31.116 31.823 -0.019 0.000 0.705 241 V HN 0.400 nan 8.190 nan 0.000 0.475 242 E N 0.689 120.878 120.200 -0.020 0.000 2.072 242 E HA -0.109 4.241 4.350 0.000 0.000 0.191 242 E C 2.070 178.656 176.600 -0.023 0.000 0.985 242 E CA 1.477 57.865 56.400 -0.020 0.000 0.801 242 E CB -0.388 29.301 29.700 -0.018 0.000 0.750 242 E HN 0.595 nan 8.360 nan 0.000 0.452 243 L N 1.922 123.132 121.223 -0.023 0.000 2.046 243 L HA -0.158 4.182 4.340 0.000 0.000 0.208 243 L C 1.451 178.304 176.870 -0.029 0.000 1.077 243 L CA 1.878 56.703 54.840 -0.025 0.000 0.747 243 L CB -0.541 41.504 42.059 -0.023 0.000 0.896 243 L HN -0.096 nan 8.230 nan 0.000 0.432 244 D N 0.046 120.429 120.400 -0.030 0.000 2.104 244 D HA -0.175 4.465 4.640 0.000 0.000 0.194 244 D C 2.228 178.504 176.300 -0.040 0.000 0.994 244 D CA 1.652 55.631 54.000 -0.035 0.000 0.830 244 D CB -0.360 40.420 40.800 -0.033 0.000 0.959 244 D HN 0.488 nan 8.370 nan 0.000 0.452 245 A N 0.936 123.735 122.820 -0.035 0.000 1.883 245 A HA -0.201 4.119 4.320 0.000 0.000 0.217 245 A C 2.370 179.930 177.584 -0.040 0.000 1.186 245 A CA 2.790 54.805 52.037 -0.037 0.000 0.624 245 A CB -0.814 18.169 19.000 -0.029 0.000 0.822 245 A HN 0.344 nan 8.150 nan 0.000 0.444 246 S N -1.056 114.624 115.700 -0.034 0.000 2.382 246 S HA -0.143 4.328 4.470 0.000 0.000 0.228 246 S C 1.851 176.426 174.600 -0.041 0.000 1.027 246 S CA 1.886 60.066 58.200 -0.033 0.000 0.991 246 S CB -1.129 62.054 63.200 -0.027 0.000 0.823 246 S HN 0.497 nan 8.310 nan 0.000 0.469 247 T N 2.051 116.579 114.554 -0.043 0.000 2.812 247 T HA -0.013 4.337 4.350 0.000 0.000 0.264 247 T C 2.063 176.721 174.700 -0.070 0.000 1.042 247 T CA 1.274 63.345 62.100 -0.048 0.000 1.140 247 T CB -0.292 68.550 68.868 -0.043 0.000 0.870 247 T HN 0.341 nan 8.240 nan 0.000 0.445 248 Q N 0.882 120.633 119.800 -0.081 0.000 2.079 248 Q HA 0.088 4.428 4.340 0.000 0.000 0.200 248 Q C 2.741 178.652 176.000 -0.148 0.000 0.974 248 Q CA 1.416 57.146 55.803 -0.121 0.000 0.840 248 Q CB -0.768 27.904 28.738 -0.111 0.000 0.898 248 Q HN 0.549 nan 8.270 nan 0.000 0.430 249 A N 1.180 123.937 122.820 -0.105 0.000 1.883 249 A HA -0.192 4.128 4.320 0.000 0.000 0.217 249 A C 2.169 179.700 177.584 -0.090 0.000 1.186 249 A CA 1.536 53.516 52.037 -0.095 0.000 0.624 249 A CB -0.764 18.203 19.000 -0.056 0.000 0.822 249 A HN 0.334 nan 8.150 nan 0.000 0.444 250 L N -0.336 120.846 121.223 -0.069 0.000 2.012 250 L HA -0.003 4.337 4.340 0.000 0.000 0.210 250 L C 1.232 178.065 176.870 -0.062 0.000 1.073 250 L CA 1.289 56.100 54.840 -0.048 0.000 0.748 250 L CB -0.560 41.479 42.059 -0.033 0.000 0.891 250 L HN 0.400 nan 8.230 nan 0.000 0.431 254 G N 0.695 109.557 108.800 0.103 0.000 2.562 254 G HA2 0.517 4.477 3.960 0.000 0.000 0.275 254 G HA3 0.517 4.477 3.960 0.000 0.000 0.275 254 G C 0.483 175.491 174.900 0.180 0.000 1.196 254 G CA -0.370 44.803 45.100 0.122 0.000 0.908 254 G HN 0.334 nan 8.290 nan 0.000 0.524 255 E N -0.369 119.926 120.200 0.158 0.000 2.106 255 E HA -0.120 4.230 4.350 0.000 0.000 0.192 255 E C 1.614 178.357 176.600 0.238 0.000 0.984 255 E CA 1.028 57.530 56.400 0.169 0.000 0.806 255 E CB 0.149 29.930 29.700 0.133 0.000 0.750 255 E HN 0.442 nan 8.360 nan 0.000 0.458 256 D N 0.042 120.616 120.400 0.289 0.000 2.117 256 D HA -0.171 4.469 4.640 0.000 0.000 0.197 256 D C 1.673 178.311 176.300 0.563 0.000 0.987 256 D CA 0.849 55.131 54.000 0.470 0.000 0.829 256 D CB -0.366 40.679 40.800 0.408 0.000 0.961 256 D HN 0.165 nan 8.370 nan 0.000 0.460 257 Y N 1.683 122.152 120.300 0.283 0.000 2.128 257 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 257 Y C 2.263 178.351 175.900 0.313 0.000 1.154 257 Y CA 1.676 59.944 58.100 0.282 0.000 1.149 257 Y CB -0.552 38.001 38.460 0.156 0.000 0.976 257 Y HN -0.043 nan 8.280 nan 0.000 0.505 258 A N -0.200 122.779 122.820 0.265 0.000 1.933 258 A HA -0.229 4.091 4.320 0.000 0.000 0.218 258 A C 2.114 179.768 177.584 0.118 0.000 1.175 258 A CA 1.963 54.080 52.037 0.134 0.000 0.628 258 A CB -0.776 18.308 19.000 0.140 0.000 0.814 258 A HN 0.559 nan 8.150 nan 0.000 0.444 259 E N -0.816 119.475 120.200 0.151 0.000 2.152 259 E HA -0.138 4.212 4.350 0.000 0.000 0.192 259 E C 1.577 178.167 176.600 -0.017 0.000 0.983 259 E CA 1.241 57.669 56.400 0.047 0.000 0.818 259 E CB -0.520 29.201 29.700 0.034 0.000 0.758 259 E HN 0.558 nan 8.360 nan 0.000 0.467 260 F N 0.950 120.920 119.950 0.033 0.000 2.095 260 F HA -0.219 4.308 4.527 0.000 0.000 0.298 260 F C 2.399 178.219 175.800 0.034 0.000 1.104 260 F CA 2.286 60.304 58.000 0.030 0.000 1.232 260 F CB -0.582 38.553 39.000 0.225 0.000 0.987 260 F HN 0.228 nan 8.300 nan 0.000 0.475 261 H N 0.149 119.083 119.070 -0.227 0.000 2.357 261 H HA -0.053 4.503 4.556 0.000 0.000 0.301 261 H C 2.197 177.423 175.328 -0.170 0.000 1.082 261 H CA 1.285 57.182 56.048 -0.252 0.000 1.342 261 H CB -0.221 29.476 29.762 -0.109 0.000 1.389 261 H HN 0.404 nan 8.280 nan 0.000 0.511 262 A N 1.248 124.001 122.820 -0.113 0.000 1.883 262 A HA -0.138 4.182 4.320 0.000 0.000 0.217 262 A C 2.717 180.158 177.584 -0.238 0.000 1.186 262 A CA 1.940 53.893 52.037 -0.140 0.000 0.624 262 A CB -1.134 17.827 19.000 -0.065 0.000 0.822 262 A HN 0.550 nan 8.150 nan 0.000 0.444 263 A N -1.005 121.656 122.820 -0.265 0.000 1.883 263 A HA -0.083 4.237 4.320 0.000 0.000 0.217 263 A C 2.072 179.460 177.584 -0.326 0.000 1.186 263 A CA 1.779 53.645 52.037 -0.284 0.000 0.624 263 A CB -0.811 18.006 19.000 -0.304 0.000 0.822 263 A HN 0.842 nan 8.150 nan 0.000 0.444 264 F N 2.141 121.730 119.950 -0.601 0.000 2.095 264 F HA -0.217 4.310 4.527 0.000 0.000 0.298 264 F C 2.636 178.191 175.800 -0.408 0.000 1.104 264 F CA 2.596 60.258 58.000 -0.564 0.000 1.232 264 F CB -0.891 37.630 39.000 -0.799 0.000 0.987 264 F HN 0.325 nan 8.300 nan 0.000 0.475 265 T N -2.212 111.896 114.554 -0.743 0.000 2.915 265 T HA -0.151 4.199 4.350 0.000 0.000 0.269 265 T C 1.403 175.809 174.700 -0.490 0.000 1.071 265 T CA 1.592 63.266 62.100 -0.709 0.000 1.132 265 T CB -0.602 68.017 68.868 -0.416 0.000 0.878 265 T HN 0.570 nan 8.240 nan 0.000 0.479 266 E N 0.377 120.354 120.200 -0.372 0.000 2.463 266 E HA 0.225 4.575 4.350 0.000 0.000 0.193 266 E C -0.185 176.266 176.600 -0.249 0.000 1.041 266 E CA -0.445 55.798 56.400 -0.262 0.000 0.879 266 E CB 0.110 29.696 29.700 -0.190 0.000 0.997 266 E HN 0.249 nan 8.360 nan 0.000 0.478 267 K N 1.303 121.513 120.400 -0.318 0.000 3.257 267 K HA -0.230 4.090 4.320 0.000 0.000 0.270 267 K C -0.554 175.954 176.600 -0.154 0.000 0.984 267 K CA 0.719 56.867 56.287 -0.232 0.000 0.739 267 K CB -1.314 31.067 32.500 -0.198 0.000 1.351 267 K HN 0.396 nan 8.250 nan 0.000 0.463 268 R N -1.980 118.425 120.500 -0.159 0.000 2.836 268 R HA 0.722 5.062 4.340 0.000 0.000 0.269 268 R C -2.855 173.366 176.300 -0.133 0.000 1.010 268 R CA -2.291 53.733 56.100 -0.128 0.000 0.930 268 R CB 1.322 31.544 30.300 -0.130 0.000 1.218 268 R HN -0.225 nan 8.270 nan 0.000 0.473 269 P HA 0.227 nan 4.420 nan 0.000 0.275 269 P C -2.437 174.718 177.300 -0.242 0.000 1.227 269 P CA -1.266 61.754 63.100 -0.133 0.000 0.781 269 P CB 0.310 31.954 31.700 -0.092 0.000 0.906 270 P HA 0.141 nan 4.420 nan 0.000 0.271 270 P C -0.753 176.124 177.300 -0.704 0.000 1.216 270 P CA -0.022 62.683 63.100 -0.658 0.000 0.776 270 P CB 0.793 31.784 31.700 -1.183 0.000 0.881 271 K N 2.830 122.935 120.400 -0.493 0.000 2.347 271 K HA 0.230 4.550 4.320 0.000 0.000 0.262 271 K C -0.517 175.989 176.600 -0.158 0.000 1.052 271 K CA -0.260 55.856 56.287 -0.287 0.000 0.946 271 K CB 0.608 33.031 32.500 -0.128 0.000 1.220 271 K HN 0.474 nan 8.250 nan 0.000 0.450 272 W N 2.294 123.621 121.300 0.046 0.000 2.202 272 W HA 0.092 4.752 4.660 0.000 0.000 0.332 272 W C 1.290 177.830 176.519 0.036 0.000 1.263 272 W CA -0.420 56.952 57.345 0.044 0.000 1.223 272 W CB 0.789 30.270 29.460 0.035 0.000 1.128 272 W HN 0.471 nan 8.180 nan 0.000 0.573 273 Q N 2.145 122.126 119.800 0.303 0.000 2.245 273 Q HA 0.186 4.527 4.340 0.000 0.000 0.236 273 Q C 1.222 177.303 176.000 0.135 0.000 0.842 273 Q CA 0.523 56.431 55.803 0.175 0.000 0.945 273 Q CB 1.348 30.166 28.738 0.133 0.000 1.122 273 Q HN 0.985 nan 8.270 nan 0.000 0.506 274 G N 2.927 111.803 108.800 0.127 0.000 2.198 274 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 274 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 274 G C 0.053 174.992 174.900 0.065 0.000 1.042 274 G CA 0.807 45.943 45.100 0.060 0.000 0.791 274 G HN 0.455 nan 8.290 nan 0.000 0.502 275 R N 0.000 120.552 120.500 0.087 0.000 2.786 275 R HA 0.000 4.340 4.340 0.000 0.000 0.208 275 R CA 0.000 56.149 56.100 0.081 0.000 0.921 275 R CB 0.000 30.346 30.300 0.077 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535