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 1aln_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHPRFQTAFA QLADNLQSAL EPILADKYFP ALLTGEQVSS LKSATGLDED DATA SEQUENCE ALAFALLPLA AACARTPLSN FNVGAIARGV SGTWYFGANM EFIGATMQQT DATA SEQUENCE VHAEQSAISH AWLSGEKALA AITVNYTPCG HCRQFMNELN SGLDLRIHLP DATA SEQUENCE GREAHALRDY LPDAFGPKDL EIKTLLMDEQ DHGYALTGDA LSQAAIAAAN DATA SEQUENCE RSHMPYSKSP SGVALECKDG RIFSGSYAEN AAFNPTLPPL QGALILLNLK DATA SEQUENCE GYDYPDIQRA VLAEKADAPL IQWDATSATL KALGCHSIDR VLLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 2 H N 6.392 125.481 119.070 0.032 0.000 3.004 2 H HA 0.203 4.759 4.556 -0.000 0.000 0.316 2 H C -1.856 173.400 175.328 -0.119 0.000 1.014 2 H CA -0.304 55.677 56.048 -0.112 0.000 1.454 2 H CB 1.109 30.752 29.762 -0.198 0.000 1.472 2 H HN 0.445 nan 8.280 nan 0.000 0.571 3 P HA -0.213 nan 4.420 nan 0.000 0.218 3 P C 1.211 178.522 177.300 0.019 0.000 1.146 3 P CA 1.386 64.490 63.100 0.006 0.000 0.813 3 P CB 0.084 31.754 31.700 -0.050 0.000 0.778 4 R N -0.978 119.507 120.500 -0.024 0.000 2.159 4 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 4 R C 1.702 177.934 176.300 -0.113 0.000 1.131 4 R CA 1.378 57.373 56.100 -0.175 0.000 0.982 4 R CB -1.409 28.635 30.300 -0.427 0.000 0.868 4 R HN 0.108 nan 8.270 nan 0.000 0.453 5 F N 1.852 121.846 119.950 0.074 0.000 2.710 5 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 5 F C 2.281 178.137 175.800 0.093 0.000 1.137 5 F CA 0.150 58.204 58.000 0.090 0.000 1.444 5 F CB -0.298 38.751 39.000 0.082 0.000 1.111 5 F HN -0.089 nan 8.300 nan 0.000 0.580 6 Q N 0.255 120.179 119.800 0.205 0.000 2.029 6 Q HA -0.181 4.159 4.340 -0.000 0.000 0.209 6 Q C 2.214 178.321 176.000 0.179 0.000 0.999 6 Q CA 2.464 58.359 55.803 0.153 0.000 0.857 6 Q CB -1.539 27.248 28.738 0.082 0.000 0.926 6 Q HN 0.321 nan 8.270 nan 0.000 0.415 7 T N 1.357 115.994 114.554 0.137 0.000 2.777 7 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 7 T C 1.932 176.713 174.700 0.134 0.000 1.040 7 T CA 1.304 63.473 62.100 0.114 0.000 1.141 7 T CB -0.357 68.556 68.868 0.075 0.000 0.868 7 T HN 0.423 nan 8.240 nan 0.000 0.444 8 A N 1.426 124.347 122.820 0.168 0.000 1.865 8 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 8 A C 2.031 179.714 177.584 0.166 0.000 1.191 8 A CA 1.557 53.691 52.037 0.162 0.000 0.623 8 A CB -1.157 17.975 19.000 0.220 0.000 0.826 8 A HN 0.458 nan 8.150 nan 0.000 0.444 9 F N 0.852 120.845 119.950 0.072 0.000 2.126 9 F HA -0.098 4.429 4.527 0.000 0.000 0.299 9 F C 2.523 178.336 175.800 0.021 0.000 1.096 9 F CA 1.285 59.304 58.000 0.032 0.000 1.255 9 F CB -0.291 38.730 39.000 0.035 0.000 0.997 9 F HN 0.248 nan 8.300 nan 0.000 0.479 10 A N -0.407 122.528 122.820 0.192 0.000 2.019 10 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 10 A C 1.990 179.568 177.584 -0.010 0.000 1.164 10 A CA 1.688 53.777 52.037 0.086 0.000 0.644 10 A CB -0.701 18.363 19.000 0.106 0.000 0.805 10 A HN 0.620 nan 8.150 nan 0.000 0.449 11 Q N -0.572 119.223 119.800 -0.009 0.000 2.444 11 Q HA 0.251 4.590 4.340 -0.000 0.000 0.206 11 Q C -0.173 175.783 176.000 -0.073 0.000 0.948 11 Q CA -0.190 55.597 55.803 -0.027 0.000 0.946 11 Q CB -0.029 28.709 28.738 -0.000 0.000 1.027 11 Q HN 0.594 nan 8.270 nan 0.000 0.513 12 L N 0.481 121.612 121.223 -0.153 0.000 2.439 12 L HA 0.357 4.697 4.340 -0.000 0.000 0.261 12 L C 0.359 177.123 176.870 -0.177 0.000 1.153 12 L CA -0.947 53.780 54.840 -0.187 0.000 0.808 12 L CB 0.467 42.337 42.059 -0.316 0.000 1.126 12 L HN 0.027 nan 8.230 nan 0.000 0.460 13 A N 0.891 123.632 122.820 -0.131 0.000 2.498 13 A HA 0.034 4.354 4.320 -0.000 0.000 0.239 13 A C 0.656 178.164 177.584 -0.127 0.000 1.068 13 A CA -0.374 51.603 52.037 -0.101 0.000 0.766 13 A CB 0.081 19.041 19.000 -0.067 0.000 1.003 13 A HN 0.858 nan 8.150 nan 0.000 0.497 14 D N 1.420 121.762 120.400 -0.096 0.000 2.106 14 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 14 D C 1.733 177.985 176.300 -0.080 0.000 0.997 14 D CA 2.200 56.147 54.000 -0.088 0.000 0.834 14 D CB -0.191 40.577 40.800 -0.053 0.000 0.956 14 D HN 0.795 nan 8.370 nan 0.000 0.448 15 N N 0.655 119.319 118.700 -0.061 0.000 2.309 15 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 15 N C 1.810 177.284 175.510 -0.060 0.000 1.018 15 N CA 0.505 53.526 53.050 -0.049 0.000 0.876 15 N CB -0.669 37.796 38.487 -0.036 0.000 0.972 15 N HN 0.222 nan 8.380 nan 0.000 0.434 16 L N 0.676 121.849 121.223 -0.083 0.000 2.072 16 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 16 L C 2.379 179.165 176.870 -0.140 0.000 1.079 16 L CA 1.471 56.254 54.840 -0.094 0.000 0.752 16 L CB -0.746 41.255 42.059 -0.097 0.000 0.906 16 L HN 0.111 nan 8.230 nan 0.000 0.436 17 Q N -0.920 118.732 119.800 -0.246 0.000 2.061 17 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 17 Q C 2.205 178.183 176.000 -0.035 0.000 0.984 17 Q CA 2.061 57.631 55.803 -0.389 0.000 0.846 17 Q CB -0.283 28.162 28.738 -0.490 0.000 0.902 17 Q HN 0.538 nan 8.270 nan 0.000 0.421 18 S N 0.842 116.524 115.700 -0.029 0.000 2.359 18 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 18 S C 2.074 176.682 174.600 0.014 0.000 1.035 18 S CA 1.190 59.399 58.200 0.015 0.000 1.018 18 S CB -0.327 62.868 63.200 -0.008 0.000 0.876 18 S HN 0.522 nan 8.310 nan 0.000 0.448 19 A N 0.765 123.577 122.820 -0.013 0.000 1.969 19 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 19 A C 2.097 179.671 177.584 -0.017 0.000 1.169 19 A CA 0.975 52.999 52.037 -0.021 0.000 0.635 19 A CB -0.496 18.481 19.000 -0.038 0.000 0.810 19 A HN 0.448 nan 8.150 nan 0.000 0.445 20 L N -1.342 119.889 121.223 0.013 0.000 2.209 20 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 20 L C 2.472 179.356 176.870 0.023 0.000 1.094 20 L CA 1.100 55.949 54.840 0.015 0.000 0.790 20 L CB -0.306 41.803 42.059 0.084 0.000 0.932 20 L HN 0.524 nan 8.230 nan 0.000 0.447 21 E N 0.507 120.795 120.200 0.146 0.000 2.114 21 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 21 E C -0.632 175.928 176.600 -0.067 0.000 1.008 21 E CA 1.722 58.149 56.400 0.045 0.000 0.810 21 E CB -0.537 29.258 29.700 0.159 0.000 0.739 21 E HN 0.371 nan 8.360 nan 0.000 0.456 22 P HA -0.170 nan 4.420 nan 0.000 0.215 22 P C 1.465 178.710 177.300 -0.091 0.000 1.153 22 P CA 1.337 64.401 63.100 -0.059 0.000 0.853 22 P CB -0.123 31.554 31.700 -0.038 0.000 0.788 23 I N -1.011 119.477 120.570 -0.137 0.000 2.163 23 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 23 I C 2.044 177.947 176.117 -0.357 0.000 1.081 23 I CA 1.078 62.252 61.300 -0.210 0.000 1.353 23 I CB -0.710 37.134 38.000 -0.261 0.000 1.054 23 I HN -0.151 nan 8.210 nan 0.000 0.407 24 L N 0.896 121.841 121.223 -0.464 0.000 2.650 24 L HA 0.075 4.415 4.340 -0.000 0.000 0.235 24 L C 2.268 178.999 176.870 -0.232 0.000 1.149 24 L CA 0.688 55.224 54.840 -0.507 0.000 0.887 24 L CB -0.933 40.780 42.059 -0.577 0.000 1.021 24 L HN 0.126 nan 8.230 nan 0.000 0.441 25 A N -1.074 121.652 122.820 -0.157 0.000 1.877 25 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 25 A C 1.146 178.713 177.584 -0.029 0.000 1.186 25 A CA 0.887 52.866 52.037 -0.096 0.000 0.620 25 A CB -0.469 18.492 19.000 -0.064 0.000 0.822 25 A HN 0.387 nan 8.150 nan 0.000 0.443 26 D N -0.558 119.857 120.400 0.025 0.000 2.417 26 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 26 D C 0.984 177.350 176.300 0.111 0.000 1.166 26 D CA 0.197 54.248 54.000 0.086 0.000 0.881 26 D CB 0.684 41.569 40.800 0.142 0.000 1.164 26 D HN 0.242 nan 8.370 nan 0.000 0.467 27 K N 2.704 123.111 120.400 0.011 0.000 2.147 27 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 27 K C 0.315 176.771 176.600 -0.240 0.000 1.049 27 K CA 0.981 57.169 56.287 -0.164 0.000 0.936 27 K CB -0.006 32.229 32.500 -0.441 0.000 0.722 27 K HN 0.557 nan 8.250 nan 0.000 0.446 28 Y N 0.095 120.490 120.300 0.159 0.000 2.811 28 Y HA 0.107 4.657 4.550 -0.000 0.000 0.330 28 Y C -0.218 175.798 175.900 0.193 0.000 1.081 28 Y CA -1.233 56.957 58.100 0.151 0.000 1.408 28 Y CB -0.415 38.094 38.460 0.083 0.000 1.235 28 Y HN -0.047 nan 8.280 nan 0.000 0.529 29 F N 5.025 125.082 119.950 0.177 0.000 2.602 29 F HA 0.148 4.675 4.527 -0.000 0.000 0.385 29 F C -1.572 174.310 175.800 0.136 0.000 1.063 29 F CA -2.940 55.133 58.000 0.121 0.000 1.233 29 F CB 0.855 39.901 39.000 0.077 0.000 1.067 29 F HN 0.036 nan 8.300 nan 0.000 0.564 30 P HA 0.082 nan 4.420 nan 0.000 0.258 30 P C 0.158 177.127 177.300 -0.552 0.000 1.403 30 P CA 0.840 63.751 63.100 -0.315 0.000 0.826 30 P CB -0.525 31.124 31.700 -0.086 0.000 1.414 31 A N -0.220 121.832 122.820 -1.280 0.000 2.511 31 A HA -0.124 4.196 4.320 -0.000 0.000 0.297 31 A C 0.028 177.166 177.584 -0.742 0.000 1.476 31 A CA 1.204 52.618 52.037 -1.039 0.000 0.757 31 A CB -2.520 16.344 19.000 -0.225 0.000 1.072 31 A HN 0.601 nan 8.150 nan 0.000 0.413 32 L N -1.576 119.140 121.223 -0.846 0.000 2.653 32 L HA 0.856 5.196 4.340 -0.000 0.000 0.257 32 L C -1.447 175.271 176.870 -0.254 0.000 0.969 32 L CA -1.198 53.375 54.840 -0.445 0.000 0.869 32 L CB 1.525 43.388 42.059 -0.327 0.000 1.439 32 L HN 0.270 nan 8.230 nan 0.000 0.414 33 L N 2.307 123.438 121.223 -0.153 0.000 2.436 33 L HA 0.554 4.893 4.340 -0.000 0.000 0.268 33 L C 0.008 176.774 176.870 -0.173 0.000 0.974 33 L CA -0.540 54.248 54.840 -0.087 0.000 0.826 33 L CB 2.499 44.524 42.059 -0.057 0.000 1.291 33 L HN 0.804 nan 8.230 nan 0.000 0.406 34 T N -1.326 113.138 114.554 -0.151 0.000 2.816 34 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 34 T C 1.371 175.957 174.700 -0.190 0.000 0.993 34 T CA 0.017 62.027 62.100 -0.149 0.000 0.994 34 T CB 1.521 70.333 68.868 -0.093 0.000 1.025 34 T HN 0.693 nan 8.240 nan 0.000 0.529 35 G N 0.378 109.089 108.800 -0.148 0.000 2.469 35 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.219 35 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.219 35 G C 1.235 176.040 174.900 -0.158 0.000 1.150 35 G CA 0.891 45.896 45.100 -0.158 0.000 0.763 35 G HN 0.796 nan 8.290 nan 0.000 0.561 36 E N 0.432 120.564 120.200 -0.114 0.000 2.077 36 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 36 E C 2.648 179.177 176.600 -0.118 0.000 0.989 36 E CA 1.157 57.500 56.400 -0.095 0.000 0.800 36 E CB -0.275 29.386 29.700 -0.066 0.000 0.746 36 E HN 0.566 nan 8.360 nan 0.000 0.452 37 Q N -0.037 119.681 119.800 -0.137 0.000 2.119 37 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 37 Q C 2.367 178.236 176.000 -0.218 0.000 0.972 37 Q CA 1.598 57.312 55.803 -0.147 0.000 0.847 37 Q CB -0.083 28.579 28.738 -0.126 0.000 0.903 37 Q HN 0.411 nan 8.270 nan 0.000 0.433 38 V N -2.781 116.928 119.914 -0.341 0.000 2.548 38 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 38 V C 1.977 177.898 176.094 -0.288 0.000 1.055 38 V CA 1.659 63.675 62.300 -0.473 0.000 1.065 38 V CB -0.428 30.837 31.823 -0.931 0.000 0.681 38 V HN 0.105 nan 8.190 nan 0.000 0.462 39 S N 1.382 116.959 115.700 -0.205 0.000 2.359 39 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 39 S C 2.189 176.727 174.600 -0.104 0.000 1.035 39 S CA 2.010 60.133 58.200 -0.128 0.000 1.018 39 S CB -0.545 62.597 63.200 -0.097 0.000 0.876 39 S HN 0.761 nan 8.310 nan 0.000 0.448 40 S N 1.794 117.432 115.700 -0.103 0.000 2.370 40 S HA -0.005 4.465 4.470 -0.000 0.000 0.226 40 S C 1.817 176.370 174.600 -0.078 0.000 1.033 40 S CA 0.993 59.145 58.200 -0.080 0.000 1.011 40 S CB -0.470 62.685 63.200 -0.075 0.000 0.852 40 S HN 0.359 nan 8.310 nan 0.000 0.457 41 L N 1.081 122.242 121.223 -0.103 0.000 2.093 41 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 41 L C 2.487 179.315 176.870 -0.070 0.000 1.085 41 L CA 1.180 55.967 54.840 -0.088 0.000 0.755 41 L CB -0.444 41.547 42.059 -0.113 0.000 0.904 41 L HN 0.250 nan 8.230 nan 0.000 0.435 42 K N -0.287 120.064 120.400 -0.081 0.000 2.026 42 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 42 K C 2.282 178.859 176.600 -0.038 0.000 1.048 42 K CA 1.664 57.921 56.287 -0.051 0.000 0.929 42 K CB -0.201 32.266 32.500 -0.055 0.000 0.713 42 K HN 0.165 nan 8.250 nan 0.000 0.439 43 S N 0.995 116.670 115.700 -0.042 0.000 2.399 43 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 43 S C 2.042 176.625 174.600 -0.028 0.000 1.022 43 S CA 1.229 59.410 58.200 -0.032 0.000 0.983 43 S CB -0.139 63.041 63.200 -0.033 0.000 0.803 43 S HN 0.422 nan 8.310 nan 0.000 0.480 44 A N 1.040 123.839 122.820 -0.034 0.000 2.119 44 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 44 A C 2.170 179.738 177.584 -0.027 0.000 1.152 44 A CA 1.605 53.624 52.037 -0.030 0.000 0.708 44 A CB -0.482 18.497 19.000 -0.034 0.000 0.805 44 A HN 0.611 nan 8.150 nan 0.000 0.460 45 T N -6.816 107.723 114.554 -0.025 0.000 2.954 45 T HA 0.428 4.777 4.350 -0.000 0.000 0.252 45 T C 1.473 176.167 174.700 -0.010 0.000 0.983 45 T CA 1.075 63.164 62.100 -0.019 0.000 0.941 45 T CB 0.288 69.145 68.868 -0.018 0.000 1.141 45 T HN 1.590 nan 8.240 nan 0.000 0.500 46 G N 1.408 110.203 108.800 -0.009 0.000 2.179 46 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 46 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 46 G C -0.152 174.752 174.900 0.008 0.000 0.977 46 G CA 0.090 45.189 45.100 -0.002 0.000 0.641 46 G HN 0.558 nan 8.290 nan 0.000 0.533 47 L N 2.348 123.578 121.223 0.011 0.000 2.456 47 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 47 L C 0.927 177.816 176.870 0.032 0.000 1.189 47 L CA -0.361 54.496 54.840 0.029 0.000 0.846 47 L CB 0.589 42.671 42.059 0.038 0.000 1.111 47 L HN 0.476 nan 8.230 nan 0.000 0.475 48 D N 1.410 121.838 120.400 0.047 0.000 2.423 48 D HA 0.086 4.726 4.640 -0.000 0.000 0.255 48 D C 0.681 177.027 176.300 0.076 0.000 1.174 48 D CA -0.461 53.569 54.000 0.049 0.000 1.008 48 D CB 0.449 41.277 40.800 0.047 0.000 1.101 48 D HN 0.550 nan 8.370 nan 0.000 0.516 49 E N -0.621 119.636 120.200 0.096 0.000 2.070 49 E HA -0.206 4.143 4.350 -0.000 0.000 0.197 49 E C 1.197 177.849 176.600 0.087 0.000 1.004 49 E CA 1.620 58.141 56.400 0.202 0.000 0.805 49 E CB 0.019 29.850 29.700 0.218 0.000 0.744 49 E HN 0.458 nan 8.360 nan 0.000 0.451 50 D N 0.022 120.375 120.400 -0.079 0.000 2.144 50 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 50 D C 1.771 177.940 176.300 -0.217 0.000 0.978 50 D CA 1.226 55.042 54.000 -0.306 0.000 0.833 50 D CB -0.250 40.425 40.800 -0.209 0.000 0.961 50 D HN 0.178 nan 8.370 nan 0.000 0.470 51 A N 0.504 123.352 122.820 0.047 0.000 1.968 51 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 51 A C 2.089 179.759 177.584 0.143 0.000 1.169 51 A CA 0.644 52.791 52.037 0.185 0.000 0.638 51 A CB -0.492 18.598 19.000 0.150 0.000 0.812 51 A HN 0.218 nan 8.150 nan 0.000 0.446 52 L N -0.135 121.160 121.223 0.120 0.000 2.027 52 L HA -0.005 4.334 4.340 -0.000 0.000 0.206 52 L C 2.638 179.627 176.870 0.198 0.000 1.074 52 L CA 2.138 57.076 54.840 0.164 0.000 0.745 52 L CB -0.886 41.286 42.059 0.188 0.000 0.898 52 L HN 0.319 nan 8.230 nan 0.000 0.433 53 A N -0.617 122.273 122.820 0.116 0.000 1.883 53 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 53 A C 2.105 179.600 177.584 -0.148 0.000 1.186 53 A CA 2.168 54.112 52.037 -0.155 0.000 0.624 53 A CB -1.178 17.425 19.000 -0.661 0.000 0.822 53 A HN 0.469 nan 8.150 nan 0.000 0.444 54 F N 0.128 120.060 119.950 -0.030 0.000 2.171 54 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 54 F C 2.786 178.577 175.800 -0.016 0.000 1.090 54 F CA 0.658 58.642 58.000 -0.027 0.000 1.293 54 F CB -0.884 38.108 39.000 -0.013 0.000 1.013 54 F HN 0.261 nan 8.300 nan 0.000 0.486 55 A N -0.312 122.620 122.820 0.187 0.000 2.015 55 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 55 A C 2.200 179.819 177.584 0.058 0.000 1.163 55 A CA 1.075 53.173 52.037 0.102 0.000 0.646 55 A CB -0.905 18.142 19.000 0.078 0.000 0.806 55 A HN 0.404 nan 8.150 nan 0.000 0.448 56 L N -0.660 120.598 121.223 0.059 0.000 2.418 56 L HA 0.014 4.354 4.340 -0.000 0.000 0.218 56 L C 2.120 178.926 176.870 -0.107 0.000 1.125 56 L CA 0.142 54.986 54.840 0.006 0.000 0.835 56 L CB -0.352 41.754 42.059 0.078 0.000 0.953 56 L HN 0.359 nan 8.230 nan 0.000 0.454 57 L N 0.301 121.483 121.223 -0.068 0.000 2.137 57 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 57 L C -0.289 176.543 176.870 -0.063 0.000 1.085 57 L CA 1.540 56.328 54.840 -0.087 0.000 0.760 57 L CB -1.593 40.476 42.059 0.016 0.000 0.893 57 L HN 0.245 nan 8.230 nan 0.000 0.434 58 P HA -0.171 nan 4.420 nan 0.000 0.218 58 P C 1.777 179.117 177.300 0.067 0.000 1.148 58 P CA 1.264 64.377 63.100 0.021 0.000 0.822 58 P CB 0.109 31.829 31.700 0.033 0.000 0.784 59 L N -1.524 119.731 121.223 0.054 0.000 2.131 59 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 59 L C 2.442 179.454 176.870 0.238 0.000 1.087 59 L CA 1.216 56.184 54.840 0.213 0.000 0.767 59 L CB -1.134 41.025 42.059 0.166 0.000 0.917 59 L HN -0.060 nan 8.230 nan 0.000 0.441 60 A N 0.422 123.147 122.820 -0.158 0.000 1.902 60 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 60 A C 2.507 180.122 177.584 0.051 0.000 1.181 60 A CA 1.717 53.687 52.037 -0.112 0.000 0.623 60 A CB -0.655 18.134 19.000 -0.352 0.000 0.818 60 A HN 0.375 nan 8.150 nan 0.000 0.443 61 A N -0.326 122.499 122.820 0.009 0.000 2.015 61 A HA 0.237 4.557 4.320 -0.000 0.000 0.219 61 A C 2.330 179.929 177.584 0.025 0.000 1.163 61 A CA 1.663 53.701 52.037 0.001 0.000 0.646 61 A CB -0.775 18.209 19.000 -0.027 0.000 0.806 61 A HN 1.059 nan 8.150 nan 0.000 0.448 62 A N -1.358 121.518 122.820 0.094 0.000 2.121 62 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 62 A C 1.809 179.386 177.584 -0.010 0.000 1.154 62 A CA 1.397 53.482 52.037 0.081 0.000 0.679 62 A CB -0.962 18.174 19.000 0.228 0.000 0.795 62 A HN 0.593 nan 8.150 nan 0.000 0.458 63 C N -0.144 119.177 119.300 0.035 0.000 2.626 63 C HA 0.538 4.998 4.460 -0.000 0.000 0.266 63 C C 1.537 176.497 174.990 -0.049 0.000 1.317 63 C CA -0.665 58.329 59.018 -0.039 0.000 1.716 63 C CB -1.987 25.789 27.740 0.061 0.000 1.819 63 C HN 0.643 nan 8.230 nan 0.000 0.578 64 A N 1.313 124.108 122.820 -0.041 0.000 2.425 64 A HA 0.539 4.859 4.320 -0.000 0.000 0.249 64 A C 0.215 177.755 177.584 -0.073 0.000 1.084 64 A CA 0.231 52.234 52.037 -0.057 0.000 0.781 64 A CB 0.332 19.295 19.000 -0.062 0.000 1.019 64 A HN 0.450 nan 8.150 nan 0.000 0.490 65 R N 2.388 122.837 120.500 -0.085 0.000 2.332 65 R HA 0.299 4.639 4.340 -0.000 0.000 0.306 65 R C -0.450 175.787 176.300 -0.106 0.000 1.117 65 R CA 0.021 56.074 56.100 -0.079 0.000 1.108 65 R CB 0.411 30.679 30.300 -0.053 0.000 1.126 65 R HN 0.788 nan 8.270 nan 0.000 0.548 66 T N -1.481 113.029 114.554 -0.074 0.000 3.444 66 T HA 0.231 4.581 4.350 -0.000 0.000 0.265 66 T C -1.379 173.292 174.700 -0.049 0.000 1.537 66 T CA -1.354 60.701 62.100 -0.074 0.000 1.530 66 T CB 1.137 69.977 68.868 -0.048 0.000 0.958 66 T HN 0.152 nan 8.240 nan 0.000 0.684 67 P HA -0.080 nan 4.420 nan 0.000 0.218 67 P C 1.301 178.584 177.300 -0.028 0.000 1.148 67 P CA 0.507 63.593 63.100 -0.024 0.000 0.822 67 P CB 0.246 31.940 31.700 -0.010 0.000 0.784 68 L N 0.262 121.457 121.223 -0.045 0.000 2.084 68 L HA -0.012 4.328 4.340 -0.000 0.000 0.202 68 L C 2.761 179.609 176.870 -0.036 0.000 1.074 68 L CA 2.444 57.259 54.840 -0.041 0.000 0.757 68 L CB -2.040 39.986 42.059 -0.056 0.000 0.918 68 L HN 0.147 nan 8.230 nan 0.000 0.444 69 S N -1.655 114.025 115.700 -0.035 0.000 2.458 69 S HA -0.025 4.445 4.470 -0.000 0.000 0.223 69 S C 0.916 175.537 174.600 0.034 0.000 1.019 69 S CA 0.175 58.367 58.200 -0.014 0.000 0.937 69 S CB -0.195 63.000 63.200 -0.009 0.000 0.788 69 S HN 0.443 nan 8.310 nan 0.000 0.511 70 N N 0.487 119.204 118.700 0.030 0.000 2.714 70 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 70 N C -0.905 174.657 175.510 0.085 0.000 1.117 70 N CA 0.871 53.943 53.050 0.036 0.000 0.719 70 N CB -1.719 36.783 38.487 0.026 0.000 1.081 70 N HN 0.608 nan 8.380 nan 0.000 0.557 71 F N 1.882 121.777 119.950 -0.091 0.000 2.307 71 F HA 0.338 4.865 4.527 -0.000 0.000 0.369 71 F C -0.034 175.702 175.800 -0.106 0.000 1.076 71 F CA -0.972 56.959 58.000 -0.114 0.000 1.149 71 F CB 0.334 39.240 39.000 -0.156 0.000 1.410 71 F HN -0.157 nan 8.300 nan 0.000 0.481 72 N N 5.146 123.681 118.700 -0.276 0.000 2.458 72 N HA 0.321 5.061 4.740 -0.000 0.000 0.270 72 N C -1.064 174.248 175.510 -0.329 0.000 1.102 72 N CA -0.090 52.827 53.050 -0.222 0.000 0.967 72 N CB 2.224 40.631 38.487 -0.134 0.000 1.078 72 N HN 0.238 nan 8.380 nan 0.000 0.471 73 V N 0.764 120.551 119.914 -0.213 0.000 2.588 73 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 73 V C 0.580 176.644 176.094 -0.049 0.000 1.042 73 V CA -0.909 61.300 62.300 -0.151 0.000 0.877 73 V CB 1.891 33.666 31.823 -0.080 0.000 0.996 73 V HN 0.720 nan 8.190 nan 0.000 0.425 74 G N 2.390 111.175 108.800 -0.025 0.000 2.420 74 G HA2 0.830 4.790 3.960 -0.000 0.000 0.331 74 G HA3 0.830 4.790 3.960 -0.000 0.000 0.331 74 G C -0.787 174.116 174.900 0.004 0.000 1.168 74 G CA -0.253 44.840 45.100 -0.011 0.000 0.936 74 G HN 1.155 nan 8.290 nan 0.000 0.479 75 A N 0.776 123.606 122.820 0.015 0.000 2.498 75 A HA 0.842 5.162 4.320 -0.000 0.000 0.298 75 A C -1.092 176.500 177.584 0.014 0.000 1.075 75 A CA -0.623 51.427 52.037 0.022 0.000 0.714 75 A CB 1.419 20.458 19.000 0.065 0.000 1.299 75 A HN 0.669 nan 8.150 nan 0.000 0.407 76 I N 1.223 121.775 120.570 -0.030 0.000 2.500 76 I HA 0.510 4.680 4.170 -0.000 0.000 0.286 76 I C 0.226 176.303 176.117 -0.067 0.000 1.063 76 I CA -0.435 60.853 61.300 -0.020 0.000 1.062 76 I CB 1.977 39.874 38.000 -0.172 0.000 1.223 76 I HN 0.756 nan 8.210 nan 0.000 0.435 77 A N 7.035 129.897 122.820 0.069 0.000 2.274 77 A HA 0.672 4.992 4.320 -0.000 0.000 0.309 77 A C -0.201 177.414 177.584 0.052 0.000 1.226 77 A CA -0.554 51.519 52.037 0.059 0.000 0.853 77 A CB 0.408 19.492 19.000 0.140 0.000 1.146 77 A HN 0.717 nan 8.150 nan 0.000 0.518 78 R N 2.545 122.990 120.500 -0.092 0.000 2.215 78 R HA 0.426 4.765 4.340 -0.000 0.000 0.336 78 R C 0.607 176.972 176.300 0.109 0.000 0.996 78 R CA -0.208 55.827 56.100 -0.108 0.000 0.847 78 R CB 1.595 31.680 30.300 -0.358 0.000 1.127 78 R HN 0.810 nan 8.270 nan 0.000 0.465 79 G N 0.655 109.616 108.800 0.269 0.000 2.606 79 G HA2 0.061 4.021 3.960 -0.000 0.000 0.252 79 G HA3 0.061 4.021 3.960 -0.000 0.000 0.252 79 G C 0.835 175.844 174.900 0.182 0.000 1.206 79 G CA -0.625 44.634 45.100 0.264 0.000 0.861 79 G HN 0.413 nan 8.290 nan 0.000 0.561 80 V N 0.988 120.984 119.914 0.137 0.000 3.141 80 V HA -0.109 4.010 4.120 -0.000 0.000 0.265 80 V C 2.773 178.929 176.094 0.103 0.000 1.126 80 V CA 2.246 64.607 62.300 0.102 0.000 1.141 80 V CB -0.221 31.647 31.823 0.074 0.000 0.743 80 V HN 0.866 nan 8.190 nan 0.000 0.492 81 S N -0.659 115.116 115.700 0.125 0.000 2.461 81 S HA 0.185 4.655 4.470 -0.000 0.000 0.228 81 S C 1.688 176.341 174.600 0.089 0.000 1.005 81 S CA 0.967 59.227 58.200 0.101 0.000 0.942 81 S CB 0.546 63.813 63.200 0.113 0.000 0.776 81 S HN 1.168 nan 8.310 nan 0.000 0.514 82 G N 0.203 109.081 108.800 0.130 0.000 2.201 82 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.212 82 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.212 82 G C 0.152 175.123 174.900 0.119 0.000 0.994 82 G CA -0.004 45.169 45.100 0.123 0.000 0.644 82 G HN 0.621 nan 8.290 nan 0.000 0.508 83 T N 1.129 115.738 114.554 0.092 0.000 2.897 83 T HA 0.473 4.823 4.350 -0.000 0.000 0.294 83 T C -0.528 174.228 174.700 0.093 0.000 1.004 83 T CA 0.200 62.256 62.100 -0.074 0.000 1.106 83 T CB 1.051 69.734 68.868 -0.308 0.000 0.949 83 T HN 0.248 nan 8.240 nan 0.000 0.520 84 W N 2.682 123.789 121.300 -0.320 0.000 2.429 84 W HA 0.472 5.132 4.660 -0.000 0.000 0.314 84 W C -1.005 175.343 176.519 -0.284 0.000 1.062 84 W CA -1.511 55.749 57.345 -0.142 0.000 1.211 84 W CB 0.115 29.588 29.460 0.022 0.000 1.305 84 W HN 0.595 nan 8.180 nan 0.000 0.476 85 Y N 3.735 124.148 120.300 0.189 0.000 2.331 85 Y HA 0.386 4.936 4.550 -0.000 0.000 0.338 85 Y C 0.251 176.374 175.900 0.371 0.000 0.992 85 Y CA -1.020 57.104 58.100 0.039 0.000 1.121 85 Y CB 0.570 38.917 38.460 -0.189 0.000 1.184 85 Y HN 0.086 nan 8.280 nan 0.000 0.469 86 F N 1.433 121.585 119.950 0.336 0.000 2.403 86 F HA 0.654 5.181 4.527 -0.000 0.000 0.320 86 F C 0.844 176.845 175.800 0.334 0.000 1.176 86 F CA -1.397 56.779 58.000 0.293 0.000 1.206 86 F CB 0.886 40.041 39.000 0.258 0.000 1.235 86 F HN 0.522 nan 8.300 nan 0.000 0.565 87 G N -0.610 108.420 108.800 0.382 0.000 2.742 87 G HA2 0.711 4.671 3.960 -0.000 0.000 0.296 87 G HA3 0.711 4.671 3.960 -0.000 0.000 0.296 87 G C -2.167 172.823 174.900 0.149 0.000 1.436 87 G CA -0.373 44.874 45.100 0.245 0.000 0.928 87 G HN 0.865 nan 8.290 nan 0.000 0.520 88 A N 1.262 124.141 122.820 0.099 0.000 2.606 88 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 88 A C -0.540 177.053 177.584 0.015 0.000 1.082 88 A CA -0.916 51.149 52.037 0.048 0.000 0.685 88 A CB 1.529 20.553 19.000 0.039 0.000 1.284 88 A HN 1.178 nan 8.150 nan 0.000 0.408 89 N N 0.719 119.406 118.700 -0.022 0.000 2.530 89 N HA 0.538 5.278 4.740 -0.000 0.000 0.277 89 N C -0.735 174.702 175.510 -0.122 0.000 1.168 89 N CA 0.140 53.148 53.050 -0.069 0.000 0.979 89 N CB 0.772 39.199 38.487 -0.100 0.000 1.141 89 N HN 0.648 nan 8.380 nan 0.000 0.459 90 M N 0.734 120.217 119.600 -0.195 0.000 2.327 90 M HA 0.320 4.800 4.480 -0.000 0.000 0.298 90 M C -0.921 175.000 176.300 -0.631 0.000 1.065 90 M CA -0.498 54.583 55.300 -0.364 0.000 0.916 90 M CB 2.530 34.938 32.600 -0.319 0.000 1.630 90 M HN 0.463 nan 8.290 nan 0.000 0.442 91 E N 2.178 121.975 120.200 -0.671 0.000 2.222 91 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 91 E C -1.651 174.542 176.600 -0.677 0.000 0.884 91 E CA -0.574 55.469 56.400 -0.594 0.000 0.764 91 E CB 2.278 31.812 29.700 -0.276 0.000 1.169 91 E HN 0.379 nan 8.360 nan 0.000 0.413 92 F N 2.664 122.580 119.950 -0.056 0.000 2.347 92 F HA 0.313 4.840 4.527 -0.000 0.000 0.366 92 F C 0.157 175.909 175.800 -0.080 0.000 1.107 92 F CA -1.039 56.905 58.000 -0.092 0.000 1.058 92 F CB 0.524 39.442 39.000 -0.136 0.000 1.236 92 F HN 0.252 nan 8.300 nan 0.000 0.456 93 I N 2.939 123.549 120.570 0.067 0.000 2.775 93 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 93 I C 1.393 177.525 176.117 0.025 0.000 1.203 93 I CA 0.828 62.147 61.300 0.032 0.000 1.433 93 I CB -0.186 37.827 38.000 0.022 0.000 1.354 93 I HN 0.934 nan 8.210 nan 0.000 0.579 94 G N 4.057 112.864 108.800 0.011 0.000 2.225 94 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.254 94 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.254 94 G C 0.455 175.349 174.900 -0.010 0.000 0.988 94 G CA 0.432 45.529 45.100 -0.004 0.000 0.625 94 G HN 0.988 nan 8.290 nan 0.000 0.527 95 A N -0.625 122.202 122.820 0.011 0.000 3.538 95 A HA 0.983 5.303 4.320 -0.000 0.000 0.174 95 A C 0.884 178.475 177.584 0.012 0.000 1.733 95 A CA 1.135 53.174 52.037 0.003 0.000 0.888 95 A CB 0.165 19.182 19.000 0.028 0.000 1.804 95 A HN 1.752 nan 8.150 nan 0.000 0.626 96 T N -3.883 110.683 114.554 0.020 0.000 2.910 96 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 96 T C 0.871 175.584 174.700 0.022 0.000 1.050 96 T CA -0.643 61.465 62.100 0.012 0.000 1.011 96 T CB 0.931 69.802 68.868 0.004 0.000 1.195 96 T HN 0.271 nan 8.240 nan 0.000 0.540 97 M N 0.117 119.719 119.600 0.003 0.000 2.229 97 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 97 M C 1.946 178.247 176.300 0.002 0.000 1.063 97 M CA 1.475 56.769 55.300 -0.010 0.000 1.114 97 M CB -1.444 31.142 32.600 -0.024 0.000 1.387 97 M HN 0.687 nan 8.290 nan 0.000 0.420 98 Q N 0.101 119.910 119.800 0.016 0.000 2.437 98 Q HA -0.103 4.237 4.340 -0.000 0.000 0.210 98 Q C 1.698 177.738 176.000 0.065 0.000 0.972 98 Q CA 0.890 56.712 55.803 0.032 0.000 0.903 98 Q CB -0.156 28.604 28.738 0.037 0.000 0.967 98 Q HN 0.429 nan 8.270 nan 0.000 0.486 99 Q N -0.653 119.200 119.800 0.087 0.000 2.392 99 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 99 Q C 0.029 176.184 176.000 0.258 0.000 0.917 99 Q CA 0.272 56.166 55.803 0.152 0.000 0.939 99 Q CB 0.222 29.043 28.738 0.139 0.000 1.063 99 Q HN 0.259 nan 8.270 nan 0.000 0.516 100 T N 1.516 116.148 114.554 0.131 0.000 2.946 100 T HA 0.196 4.546 4.350 -0.000 0.000 0.311 100 T C 0.315 175.056 174.700 0.068 0.000 1.063 100 T CA -0.079 62.029 62.100 0.014 0.000 1.139 100 T CB 0.919 69.723 68.868 -0.106 0.000 0.994 100 T HN 0.134 nan 8.240 nan 0.000 0.547 101 V N 2.185 122.102 119.914 0.005 0.000 2.628 101 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 101 V C -0.379 175.707 176.094 -0.014 0.000 1.045 101 V CA -0.934 61.415 62.300 0.082 0.000 0.905 101 V CB 1.497 33.387 31.823 0.112 0.000 0.997 101 V HN 0.879 nan 8.190 nan 0.000 0.436 102 H N 3.352 122.429 119.070 0.012 0.000 2.488 102 H HA 0.510 5.066 4.556 -0.000 0.000 0.347 102 H C 1.324 176.661 175.328 0.014 0.000 1.174 102 H CA 0.026 56.089 56.048 0.025 0.000 1.307 102 H CB 2.284 32.088 29.762 0.070 0.000 1.517 102 H HN 0.956 nan 8.280 nan 0.000 0.554 103 A N 2.640 125.537 122.820 0.129 0.000 1.948 103 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 103 A C 2.037 179.686 177.584 0.108 0.000 1.177 103 A CA 1.905 54.000 52.037 0.096 0.000 0.636 103 A CB -0.335 18.712 19.000 0.078 0.000 0.815 103 A HN 0.747 nan 8.150 nan 0.000 0.449 104 E N -0.166 120.103 120.200 0.115 0.000 2.072 104 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 104 E C 2.210 178.860 176.600 0.084 0.000 0.985 104 E CA 1.455 57.913 56.400 0.097 0.000 0.801 104 E CB -0.264 29.486 29.700 0.083 0.000 0.750 104 E HN 0.763 nan 8.360 nan 0.000 0.452 105 Q N -0.010 119.778 119.800 -0.020 0.000 2.119 105 Q HA -0.119 4.220 4.340 -0.000 0.000 0.201 105 Q C 2.301 178.319 176.000 0.030 0.000 0.972 105 Q CA 1.345 57.031 55.803 -0.195 0.000 0.847 105 Q CB -0.155 28.324 28.738 -0.432 0.000 0.903 105 Q HN 0.174 nan 8.270 nan 0.000 0.433 106 S N 0.313 116.058 115.700 0.076 0.000 2.353 106 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 106 S C 1.998 176.711 174.600 0.190 0.000 1.035 106 S CA 1.276 59.548 58.200 0.120 0.000 1.025 106 S CB -0.218 63.041 63.200 0.099 0.000 0.902 106 S HN 0.461 nan 8.310 nan 0.000 0.440 107 A N 0.975 123.915 122.820 0.199 0.000 1.898 107 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 107 A C 2.139 179.847 177.584 0.208 0.000 1.181 107 A CA 1.393 53.580 52.037 0.250 0.000 0.620 107 A CB -0.690 18.430 19.000 0.201 0.000 0.819 107 A HN 0.626 nan 8.150 nan 0.000 0.442 108 I N -0.333 120.354 120.570 0.195 0.000 2.286 108 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 108 I C 2.578 178.842 176.117 0.245 0.000 1.104 108 I CA 1.290 62.704 61.300 0.191 0.000 1.397 108 I CB -0.182 37.981 38.000 0.272 0.000 1.072 108 I HN 0.205 nan 8.210 nan 0.000 0.417 109 S N -0.818 115.073 115.700 0.317 0.000 2.383 109 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 109 S C 1.920 176.687 174.600 0.278 0.000 1.026 109 S CA 1.076 59.513 58.200 0.394 0.000 0.981 109 S CB -0.548 62.860 63.200 0.347 0.000 0.818 109 S HN 0.527 nan 8.310 nan 0.000 0.472 110 H N 1.173 120.301 119.070 0.096 0.000 2.289 110 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 110 H C 2.328 177.528 175.328 -0.214 0.000 1.091 110 H CA 1.264 57.333 56.048 0.034 0.000 1.274 110 H CB -0.211 29.631 29.762 0.133 0.000 1.364 110 H HN 0.422 nan 8.280 nan 0.000 0.490 111 A N 0.844 123.375 122.820 -0.483 0.000 1.865 111 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 111 A C 2.255 179.647 177.584 -0.320 0.000 1.191 111 A CA 1.592 52.981 52.037 -1.079 0.000 0.623 111 A CB -1.458 17.096 19.000 -0.743 0.000 0.826 111 A HN 0.795 nan 8.150 nan 0.000 0.444 112 W N 0.457 121.637 121.300 -0.200 0.000 2.333 112 W HA -0.167 4.493 4.660 0.000 0.000 0.316 112 W C 1.554 178.054 176.519 -0.032 0.000 1.215 112 W CA 1.732 59.027 57.345 -0.084 0.000 1.278 112 W CB -0.735 28.710 29.460 -0.026 0.000 1.154 112 W HN 0.228 nan 8.180 nan 0.000 0.486 113 L N 0.816 121.925 121.223 -0.191 0.000 2.131 113 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 113 L C 2.477 179.274 176.870 -0.123 0.000 1.092 113 L CA 2.100 56.754 54.840 -0.311 0.000 0.759 113 L CB -1.583 40.385 42.059 -0.152 0.000 0.903 113 L HN -0.059 nan 8.230 nan 0.000 0.435 114 S N -0.643 115.040 115.700 -0.028 0.000 2.603 114 S HA 0.174 4.644 4.470 -0.000 0.000 0.229 114 S C 1.521 176.145 174.600 0.040 0.000 0.972 114 S CA 0.750 58.985 58.200 0.058 0.000 0.935 114 S CB -0.139 63.169 63.200 0.181 0.000 0.769 114 S HN 0.652 nan 8.310 nan 0.000 0.536 115 G N 1.431 110.226 108.800 -0.009 0.000 2.159 115 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 115 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 115 G C -0.156 174.784 174.900 0.068 0.000 0.986 115 G CA -0.039 45.076 45.100 0.025 0.000 0.651 115 G HN 0.454 nan 8.290 nan 0.000 0.523 116 E N 0.800 121.037 120.200 0.063 0.000 2.376 116 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 116 E C 1.413 178.069 176.600 0.094 0.000 1.009 116 E CA 0.143 56.596 56.400 0.088 0.000 0.902 116 E CB 0.453 30.164 29.700 0.018 0.000 0.972 116 E HN 0.324 nan 8.360 nan 0.000 0.439 117 K N 2.044 122.495 120.400 0.086 0.000 2.365 117 K HA 0.246 4.566 4.320 -0.000 0.000 0.197 117 K C -0.327 176.300 176.600 0.044 0.000 1.042 117 K CA 0.713 57.041 56.287 0.069 0.000 0.987 117 K CB 0.388 32.921 32.500 0.055 0.000 0.779 117 K HN 0.510 nan 8.250 nan 0.000 0.484 118 A N 0.414 123.260 122.820 0.045 0.000 2.583 118 A HA 0.481 4.801 4.320 -0.000 0.000 0.292 118 A C -1.729 175.878 177.584 0.039 0.000 1.045 118 A CA -0.847 51.203 52.037 0.021 0.000 0.672 118 A CB 0.751 19.759 19.000 0.015 0.000 1.283 118 A HN 0.024 nan 8.150 nan 0.000 0.419 119 L N 0.628 121.864 121.223 0.022 0.000 2.334 119 L HA 0.711 5.051 4.340 -0.000 0.000 0.272 119 L C 1.232 178.122 176.870 0.033 0.000 1.020 119 L CA -0.227 54.635 54.840 0.037 0.000 0.812 119 L CB 1.964 44.037 42.059 0.022 0.000 1.264 119 L HN 1.019 nan 8.230 nan 0.000 0.439 120 A N 1.533 124.377 122.820 0.040 0.000 1.993 120 A HA 0.716 5.036 4.320 -0.000 0.000 0.207 120 A C 0.607 178.213 177.584 0.036 0.000 1.224 120 A CA 0.803 52.864 52.037 0.039 0.000 0.749 120 A CB 0.304 19.334 19.000 0.049 0.000 0.884 120 A HN 0.749 nan 8.150 nan 0.000 0.467 121 A N -1.298 121.531 122.820 0.015 0.000 2.599 121 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 121 A C -1.469 176.105 177.584 -0.016 0.000 1.101 121 A CA -0.222 51.836 52.037 0.036 0.000 0.674 121 A CB 0.571 19.617 19.000 0.075 0.000 1.277 121 A HN 0.766 nan 8.150 nan 0.000 0.419 122 I N 0.065 120.647 120.570 0.020 0.000 2.686 122 I HA 0.657 4.827 4.170 -0.000 0.000 0.295 122 I C -1.054 175.054 176.117 -0.014 0.000 1.114 122 I CA -0.060 61.223 61.300 -0.028 0.000 1.038 122 I CB 2.445 40.450 38.000 0.009 0.000 1.238 122 I HN 0.616 nan 8.210 nan 0.000 0.420 123 T N 6.208 120.697 114.554 -0.108 0.000 2.792 123 T HA 0.667 5.016 4.350 -0.000 0.000 0.280 123 T C -0.870 173.815 174.700 -0.024 0.000 0.990 123 T CA -0.447 61.587 62.100 -0.110 0.000 0.960 123 T CB 1.573 70.212 68.868 -0.382 0.000 0.939 123 T HN 0.305 nan 8.240 nan 0.000 0.439 124 V N 3.298 123.251 119.914 0.065 0.000 2.876 124 V HA 0.425 4.545 4.120 -0.000 0.000 0.312 124 V C 0.611 176.778 176.094 0.123 0.000 1.085 124 V CA -1.177 61.169 62.300 0.076 0.000 0.945 124 V CB 2.207 34.073 31.823 0.072 0.000 1.017 124 V HN 0.938 nan 8.190 nan 0.000 0.428 125 N N 0.665 119.433 118.700 0.113 0.000 2.314 125 N HA 0.086 4.826 4.740 -0.000 0.000 0.200 125 N C -0.659 174.933 175.510 0.137 0.000 1.135 125 N CA 0.162 53.280 53.050 0.114 0.000 0.835 125 N CB 0.184 38.721 38.487 0.083 0.000 0.989 125 N HN 0.680 nan 8.380 nan 0.000 0.478 126 Y N -0.596 119.733 120.300 0.048 0.000 2.544 126 Y HA 0.266 4.816 4.550 0.000 0.000 0.342 126 Y C -0.125 175.824 175.900 0.082 0.000 1.062 126 Y CA -0.886 57.264 58.100 0.083 0.000 1.023 126 Y CB 1.927 40.469 38.460 0.137 0.000 1.308 126 Y HN -0.157 nan 8.280 nan 0.000 0.457 127 T N 5.790 120.425 114.554 0.134 0.000 2.934 127 T HA 0.170 4.520 4.350 -0.000 0.000 0.306 127 T C -2.498 172.280 174.700 0.129 0.000 1.042 127 T CA -0.797 61.361 62.100 0.096 0.000 1.145 127 T CB 0.146 69.078 68.868 0.107 0.000 0.982 127 T HN 0.271 nan 8.240 nan 0.000 0.544 128 P HA 0.180 nan 4.420 nan 0.000 0.266 128 P C -0.002 177.338 177.300 0.067 0.000 1.195 128 P CA -0.622 62.491 63.100 0.021 0.000 0.768 128 P CB 0.021 31.668 31.700 -0.088 0.000 0.838 129 C N 0.735 120.088 119.300 0.089 0.000 2.563 129 C HA 0.580 5.040 4.460 -0.000 0.000 0.358 129 C C 2.191 177.215 174.990 0.057 0.000 1.336 129 C CA 0.357 59.426 59.018 0.086 0.000 2.454 129 C CB -0.096 27.703 27.740 0.097 0.000 2.448 129 C HN 0.734 nan 8.230 nan 0.000 0.670 130 G N -0.745 108.095 108.800 0.067 0.000 2.443 130 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 130 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 130 G C 1.635 176.574 174.900 0.065 0.000 1.131 130 G CA 1.092 46.231 45.100 0.064 0.000 0.775 130 G HN 1.043 nan 8.290 nan 0.000 0.547 131 H N 0.027 119.067 119.070 -0.050 0.000 2.353 131 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 131 H C 2.120 177.414 175.328 -0.057 0.000 1.090 131 H CA 1.676 57.680 56.048 -0.074 0.000 1.327 131 H CB -0.289 29.373 29.762 -0.167 0.000 1.383 131 H HN 0.308 nan 8.280 nan 0.000 0.508 132 C N 0.910 120.096 119.300 -0.189 0.000 2.475 132 C HA 0.077 4.537 4.460 -0.000 0.000 0.279 132 C C 2.956 177.938 174.990 -0.013 0.000 1.322 132 C CA 0.282 59.211 59.018 -0.148 0.000 1.734 132 C CB -0.656 27.035 27.740 -0.081 0.000 2.005 132 C HN 0.583 nan 8.230 nan 0.000 0.495 133 R N 0.768 121.266 120.500 -0.003 0.000 2.117 133 R HA -0.219 4.121 4.340 -0.000 0.000 0.243 133 R C 2.167 178.484 176.300 0.029 0.000 1.143 133 R CA 1.672 57.785 56.100 0.022 0.000 0.968 133 R CB -0.384 29.944 30.300 0.047 0.000 0.863 133 R HN 0.467 nan 8.270 nan 0.000 0.444 134 Q N 0.291 120.107 119.800 0.027 0.000 2.083 134 Q HA -0.120 4.220 4.340 -0.000 0.000 0.198 134 Q C 1.673 177.686 176.000 0.021 0.000 0.969 134 Q CA 1.350 57.176 55.803 0.038 0.000 0.838 134 Q CB -0.290 28.480 28.738 0.054 0.000 0.900 134 Q HN 0.259 nan 8.270 nan 0.000 0.436 135 F N 0.263 120.116 119.950 -0.161 0.000 2.069 135 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 135 F C 1.883 177.616 175.800 -0.113 0.000 1.113 135 F CA 1.821 59.724 58.000 -0.163 0.000 1.214 135 F CB -0.236 38.621 39.000 -0.239 0.000 0.978 135 F HN 0.120 nan 8.300 nan 0.000 0.474 136 M N -0.422 119.175 119.600 -0.004 0.000 2.279 136 M HA -0.223 4.257 4.480 -0.000 0.000 0.264 136 M C 1.489 177.714 176.300 -0.125 0.000 1.062 136 M CA 1.516 56.773 55.300 -0.072 0.000 1.099 136 M CB -0.641 31.962 32.600 0.006 0.000 1.394 136 M HN 0.115 nan 8.290 nan 0.000 0.426 137 N N 0.445 119.089 118.700 -0.094 0.000 2.521 137 N HA -0.113 4.626 4.740 -0.000 0.000 0.188 137 N C 1.245 176.676 175.510 -0.131 0.000 1.146 137 N CA 0.716 53.716 53.050 -0.083 0.000 0.893 137 N CB 0.100 38.567 38.487 -0.032 0.000 0.975 137 N HN 0.194 nan 8.380 nan 0.000 0.451 138 E N -0.610 119.454 120.200 -0.228 0.000 2.299 138 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 138 E C -0.185 176.226 176.600 -0.315 0.000 0.998 138 E CA 0.136 56.381 56.400 -0.258 0.000 0.851 138 E CB 0.040 29.505 29.700 -0.390 0.000 0.795 138 E HN 0.151 nan 8.360 nan 0.000 0.492 139 L N 2.055 123.086 121.223 -0.320 0.000 2.467 139 L HA 0.026 4.366 4.340 -0.000 0.000 0.270 139 L C 1.313 178.062 176.870 -0.201 0.000 1.205 139 L CA 0.442 55.105 54.840 -0.295 0.000 0.828 139 L CB 0.135 42.055 42.059 -0.231 0.000 1.101 139 L HN 0.206 nan 8.230 nan 0.000 0.479 140 N N -0.524 118.064 118.700 -0.188 0.000 2.364 140 N HA -0.179 4.561 4.740 -0.000 0.000 0.183 140 N C 1.202 176.662 175.510 -0.083 0.000 1.022 140 N CA 1.316 54.293 53.050 -0.122 0.000 0.883 140 N CB -0.651 37.775 38.487 -0.102 0.000 0.965 140 N HN 0.616 nan 8.380 nan 0.000 0.438 141 S N -1.237 114.416 115.700 -0.079 0.000 2.507 141 S HA 0.203 4.673 4.470 -0.000 0.000 0.235 141 S C 1.464 176.038 174.600 -0.043 0.000 0.988 141 S CA 0.256 58.427 58.200 -0.048 0.000 0.944 141 S CB -1.239 61.938 63.200 -0.038 0.000 0.762 141 S HN 0.764 nan 8.310 nan 0.000 0.526 142 G N 2.182 110.945 108.800 -0.061 0.000 2.582 142 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.288 142 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.288 142 G C 0.400 175.283 174.900 -0.029 0.000 1.247 142 G CA 0.384 45.454 45.100 -0.050 0.000 0.972 142 G HN 0.504 nan 8.290 nan 0.000 0.557 143 L N 1.027 122.241 121.223 -0.014 0.000 2.599 143 L HA 0.147 4.486 4.340 -0.000 0.000 0.230 143 L C 1.855 178.736 176.870 0.019 0.000 1.141 143 L CA 0.629 55.472 54.840 0.006 0.000 0.877 143 L CB -0.135 41.928 42.059 0.007 0.000 1.009 143 L HN 0.421 nan 8.230 nan 0.000 0.447 144 D N 0.221 120.627 120.400 0.010 0.000 2.347 144 D HA 0.003 4.643 4.640 -0.000 0.000 0.213 144 D C 0.858 177.171 176.300 0.022 0.000 0.985 144 D CA 0.216 54.226 54.000 0.016 0.000 0.879 144 D CB 0.267 41.072 40.800 0.009 0.000 0.919 144 D HN 0.112 nan 8.370 nan 0.000 0.526 145 L N 1.714 122.947 121.223 0.017 0.000 2.540 145 L HA -0.009 4.331 4.340 -0.000 0.000 0.276 145 L C 0.286 177.177 176.870 0.035 0.000 1.212 145 L CA 0.280 55.133 54.840 0.021 0.000 0.893 145 L CB 0.323 42.388 42.059 0.009 0.000 1.138 145 L HN -0.255 nan 8.230 nan 0.000 0.491 146 R N 5.571 126.092 120.500 0.035 0.000 2.340 146 R HA 0.452 4.792 4.340 -0.000 0.000 0.300 146 R C -0.772 175.529 176.300 0.001 0.000 1.069 146 R CA -0.535 55.568 56.100 0.005 0.000 0.984 146 R CB 0.665 30.975 30.300 0.017 0.000 1.003 146 R HN 0.512 nan 8.270 nan 0.000 0.459 147 I N 3.760 124.303 120.570 -0.045 0.000 2.404 147 I HA 0.271 4.440 4.170 -0.000 0.000 0.293 147 I C 0.122 176.168 176.117 -0.119 0.000 0.992 147 I CA -0.459 60.823 61.300 -0.031 0.000 1.149 147 I CB 1.427 39.372 38.000 -0.091 0.000 1.315 147 I HN 0.519 nan 8.210 nan 0.000 0.446 148 H N 6.657 125.736 119.070 0.015 0.000 2.505 148 H HA 0.620 5.176 4.556 -0.000 0.000 0.338 148 H C -0.813 174.644 175.328 0.215 0.000 1.057 148 H CA -0.592 55.508 56.048 0.087 0.000 1.202 148 H CB 2.822 32.509 29.762 -0.126 0.000 1.466 148 H HN 0.388 nan 8.280 nan 0.000 0.499 149 L N 4.034 125.499 121.223 0.403 0.000 2.370 149 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 149 L C -2.437 174.526 176.870 0.156 0.000 1.002 149 L CA -2.315 52.699 54.840 0.290 0.000 0.818 149 L CB 2.517 44.659 42.059 0.137 0.000 1.325 149 L HN 0.340 nan 8.230 nan 0.000 0.418 150 P HA 0.054 nan 4.420 nan 0.000 0.261 150 P C 0.598 177.721 177.300 -0.296 0.000 1.183 150 P CA 0.667 63.470 63.100 -0.494 0.000 0.761 150 P CB 0.546 32.055 31.700 -0.319 0.000 0.785 151 G N 2.022 110.609 108.800 -0.355 0.000 2.176 151 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 151 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 151 G C 0.057 174.910 174.900 -0.078 0.000 1.024 151 G CA -0.149 44.843 45.100 -0.181 0.000 0.755 151 G HN 0.564 nan 8.290 nan 0.000 0.507 152 R N -0.697 119.785 120.500 -0.030 0.000 2.799 152 R HA 0.576 4.916 4.340 -0.000 0.000 0.270 152 R C -0.677 175.650 176.300 0.045 0.000 1.010 152 R CA -1.018 55.110 56.100 0.046 0.000 0.916 152 R CB 0.917 31.291 30.300 0.124 0.000 1.228 152 R HN 0.261 nan 8.270 nan 0.000 0.469 153 E N 0.835 121.039 120.200 0.006 0.000 2.373 153 E HA 0.400 4.750 4.350 -0.000 0.000 0.267 153 E C -0.388 176.008 176.600 -0.340 0.000 1.032 153 E CA -0.475 55.845 56.400 -0.133 0.000 0.889 153 E CB 0.649 30.244 29.700 -0.174 0.000 0.984 153 E HN 0.591 nan 8.360 nan 0.000 0.425 154 A N 3.104 125.738 122.820 -0.311 0.000 2.466 154 A HA 0.327 4.647 4.320 -0.000 0.000 0.238 154 A C -0.601 176.626 177.584 -0.594 0.000 1.074 154 A CA 0.107 51.892 52.037 -0.420 0.000 0.774 154 A CB -0.021 18.678 19.000 -0.503 0.000 1.015 154 A HN 0.733 nan 8.150 nan 0.000 0.498 155 H N -1.091 117.965 119.070 -0.023 0.000 2.980 155 H HA 0.593 5.149 4.556 -0.000 0.000 0.367 155 H C 0.252 175.616 175.328 0.060 0.000 1.206 155 H CA 0.024 56.087 56.048 0.024 0.000 1.126 155 H CB 1.787 31.556 29.762 0.011 0.000 1.838 155 H HN 0.983 nan 8.280 nan 0.000 0.552 156 A N 1.026 123.952 122.820 0.176 0.000 2.296 156 A HA 0.215 4.535 4.320 -0.000 0.000 0.264 156 A C 1.116 178.815 177.584 0.193 0.000 1.097 156 A CA -0.309 51.803 52.037 0.124 0.000 0.811 156 A CB 0.234 19.278 19.000 0.073 0.000 1.072 156 A HN 0.722 nan 8.150 nan 0.000 0.495 157 L N 0.556 121.863 121.223 0.139 0.000 2.131 157 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 157 L C 2.658 179.610 176.870 0.138 0.000 1.092 157 L CA 2.432 57.366 54.840 0.156 0.000 0.759 157 L CB -0.671 41.432 42.059 0.074 0.000 0.903 157 L HN 0.870 nan 8.230 nan 0.000 0.435 158 R N -1.318 119.229 120.500 0.078 0.000 2.159 158 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 158 R C 1.288 177.598 176.300 0.017 0.000 1.131 158 R CA 1.633 57.759 56.100 0.043 0.000 0.982 158 R CB -0.932 29.382 30.300 0.022 0.000 0.868 158 R HN 0.338 nan 8.270 nan 0.000 0.453 159 D N 0.087 120.485 120.400 -0.002 0.000 2.234 159 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 159 D C 1.168 177.324 176.300 -0.240 0.000 0.962 159 D CA 1.049 54.952 54.000 -0.161 0.000 0.855 159 D CB -0.074 40.552 40.800 -0.290 0.000 0.951 159 D HN 0.349 nan 8.370 nan 0.000 0.500 160 Y N -0.364 119.913 120.300 -0.038 0.000 2.510 160 Y HA 0.197 4.747 4.550 0.000 0.000 0.273 160 Y C 0.896 176.791 175.900 -0.009 0.000 1.119 160 Y CA 0.052 58.136 58.100 -0.027 0.000 1.286 160 Y CB 0.621 39.081 38.460 0.000 0.000 1.061 160 Y HN -0.154 nan 8.280 nan 0.000 0.542 161 L N 1.810 123.110 121.223 0.128 0.000 2.529 161 L HA 0.496 4.836 4.340 -0.000 0.000 0.246 161 L C -2.855 174.042 176.870 0.046 0.000 1.394 161 L CA -2.313 52.578 54.840 0.085 0.000 0.906 161 L CB 0.325 42.436 42.059 0.086 0.000 1.170 161 L HN -0.238 nan 8.230 nan 0.000 0.501 162 P HA 0.094 nan 4.420 nan 0.000 0.266 162 P C -0.233 177.079 177.300 0.020 0.000 1.195 162 P CA 0.186 63.289 63.100 0.005 0.000 0.768 162 P CB 0.409 32.102 31.700 -0.012 0.000 0.838 163 D N 0.823 121.234 120.400 0.018 0.000 2.735 163 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 163 D C -0.356 175.974 176.300 0.050 0.000 1.175 163 D CA 0.784 54.800 54.000 0.027 0.000 0.683 163 D CB -0.979 39.834 40.800 0.022 0.000 1.008 163 D HN 0.460 nan 8.370 nan 0.000 0.416 164 A N 1.160 124.010 122.820 0.049 0.000 2.407 164 A HA 0.449 4.769 4.320 -0.000 0.000 0.248 164 A C 0.116 177.761 177.584 0.103 0.000 1.082 164 A CA -0.304 51.777 52.037 0.073 0.000 0.785 164 A CB 0.287 19.314 19.000 0.045 0.000 1.020 164 A HN 0.380 nan 8.150 nan 0.000 0.489 165 F N 1.431 121.375 119.950 -0.010 0.000 2.397 165 F HA 0.643 5.170 4.527 -0.000 0.000 0.331 165 F C 0.608 176.400 175.800 -0.014 0.000 1.090 165 F CA 0.847 58.837 58.000 -0.016 0.000 1.065 165 F CB 1.408 40.391 39.000 -0.028 0.000 1.184 165 F HN 0.872 nan 8.300 nan 0.000 0.499 166 G N 4.265 112.676 108.800 -0.650 0.000 2.428 166 G HA2 0.256 4.216 3.960 -0.000 0.000 0.304 166 G HA3 0.256 4.216 3.960 -0.000 0.000 0.304 166 G C -2.751 171.915 174.900 -0.389 0.000 1.303 166 G CA -0.734 44.157 45.100 -0.348 0.000 0.825 166 G HN 0.298 nan 8.290 nan 0.000 0.484 167 P HA -0.169 nan 4.420 nan 0.000 0.216 167 P C 1.955 179.218 177.300 -0.061 0.000 1.154 167 P CA 2.289 65.388 63.100 -0.003 0.000 0.865 167 P CB 0.124 31.856 31.700 0.054 0.000 0.789 168 K N -0.131 120.206 120.400 -0.106 0.000 2.127 168 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 168 K C 1.426 177.957 176.600 -0.115 0.000 1.047 168 K CA 1.897 58.129 56.287 -0.092 0.000 0.927 168 K CB -1.815 30.632 32.500 -0.088 0.000 0.716 168 K HN 0.247 nan 8.250 nan 0.000 0.450 169 D N 1.008 121.269 120.400 -0.232 0.000 2.178 169 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 169 D C 1.534 177.769 176.300 -0.108 0.000 0.980 169 D CA 0.920 54.779 54.000 -0.235 0.000 0.842 169 D CB 0.116 40.573 40.800 -0.572 0.000 0.948 169 D HN 0.269 nan 8.370 nan 0.000 0.472 170 L N 0.361 121.542 121.223 -0.069 0.000 2.791 170 L HA 0.144 4.484 4.340 -0.000 0.000 0.239 170 L C -0.053 176.862 176.870 0.075 0.000 1.203 170 L CA -0.013 54.870 54.840 0.072 0.000 1.002 170 L CB -0.036 42.147 42.059 0.207 0.000 1.295 170 L HN -0.118 nan 8.230 nan 0.000 0.504 171 E N 0.494 120.707 120.200 0.021 0.000 2.586 171 E HA -0.214 4.136 4.350 -0.000 0.000 0.259 171 E C -0.095 176.510 176.600 0.007 0.000 1.107 171 E CA 0.244 56.651 56.400 0.011 0.000 0.754 171 E CB -0.646 29.064 29.700 0.017 0.000 1.335 171 E HN 0.266 nan 8.360 nan 0.000 0.411 172 I N 1.267 121.845 120.570 0.013 0.000 2.353 172 I HA 0.071 4.241 4.170 -0.000 0.000 0.293 172 I C 1.465 177.571 176.117 -0.018 0.000 0.992 172 I CA 0.104 61.392 61.300 -0.019 0.000 1.268 172 I CB 1.341 39.323 38.000 -0.030 0.000 1.387 172 I HN 0.059 nan 8.210 nan 0.000 0.478 173 K N 2.938 123.322 120.400 -0.025 0.000 2.373 173 K HA 0.127 4.447 4.320 -0.000 0.000 0.200 173 K C 0.032 176.623 176.600 -0.015 0.000 1.054 173 K CA 0.113 56.389 56.287 -0.019 0.000 1.065 173 K CB -0.094 32.395 32.500 -0.017 0.000 0.886 173 K HN 0.512 nan 8.250 nan 0.000 0.546 174 T N 1.814 116.364 114.554 -0.006 0.000 2.749 174 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 174 T C 0.217 174.953 174.700 0.060 0.000 0.970 174 T CA -0.727 61.384 62.100 0.019 0.000 0.980 174 T CB 1.428 70.317 68.868 0.035 0.000 0.924 174 T HN 0.020 nan 8.240 nan 0.000 0.456 175 L N 2.741 123.940 121.223 -0.040 0.000 2.334 175 L HA 0.538 4.878 4.340 -0.000 0.000 0.270 175 L C 0.148 176.747 176.870 -0.451 0.000 1.018 175 L CA -1.563 53.172 54.840 -0.175 0.000 0.811 175 L CB 1.221 43.191 42.059 -0.149 0.000 1.271 175 L HN 0.459 nan 8.230 nan 0.000 0.443 176 L N 3.315 124.039 121.223 -0.831 0.000 2.490 176 L HA 0.089 4.429 4.340 -0.000 0.000 0.274 176 L C 0.644 177.162 176.870 -0.588 0.000 1.201 176 L CA 0.928 55.174 54.840 -0.990 0.000 0.869 176 L CB 0.089 41.506 42.059 -1.069 0.000 1.123 176 L HN 0.749 nan 8.230 nan 0.000 0.484 177 M N 0.543 119.818 119.600 -0.541 0.000 3.019 177 M HA -0.211 4.269 4.480 -0.000 0.000 0.214 177 M C -0.374 175.888 176.300 -0.064 0.000 0.577 177 M CA 0.586 55.757 55.300 -0.215 0.000 0.816 177 M CB -1.499 31.008 32.600 -0.155 0.000 2.911 177 M HN 0.646 nan 8.290 nan 0.000 0.302 178 D N 2.061 122.404 120.400 -0.094 0.000 2.377 178 D HA 0.208 4.848 4.640 -0.000 0.000 0.245 178 D C 0.531 176.853 176.300 0.036 0.000 1.196 178 D CA 0.144 54.130 54.000 -0.024 0.000 0.962 178 D CB 0.534 41.313 40.800 -0.035 0.000 1.127 178 D HN 0.093 nan 8.370 nan 0.000 0.471 179 E N 1.377 121.597 120.200 0.033 0.000 2.265 179 E HA 0.098 4.448 4.350 -0.000 0.000 0.272 179 E C -0.195 176.419 176.600 0.023 0.000 1.067 179 E CA 0.164 56.587 56.400 0.038 0.000 0.900 179 E CB 0.565 30.276 29.700 0.017 0.000 1.017 179 E HN 0.273 nan 8.360 nan 0.000 0.431 180 Q N 1.878 121.691 119.800 0.022 0.000 2.372 180 Q HA 0.431 4.771 4.340 -0.000 0.000 0.273 180 Q C -1.198 174.698 176.000 -0.174 0.000 1.078 180 Q CA -0.786 54.975 55.803 -0.070 0.000 0.806 180 Q CB 2.443 31.189 28.738 0.014 0.000 1.332 180 Q HN 0.290 nan 8.270 nan 0.000 0.435 181 D N 0.292 120.495 120.400 -0.329 0.000 2.613 181 D HA 0.172 4.811 4.640 -0.000 0.000 0.230 181 D C -0.296 175.779 176.300 -0.376 0.000 1.365 181 D CA -0.295 53.537 54.000 -0.280 0.000 0.976 181 D CB 0.748 41.475 40.800 -0.120 0.000 1.415 181 D HN 0.536 nan 8.370 nan 0.000 0.589 182 H N 2.818 121.898 119.070 0.017 0.000 2.548 182 H HA 0.277 4.833 4.556 -0.000 0.000 0.265 182 H C 1.329 176.489 175.328 -0.280 0.000 0.969 182 H CA 0.907 56.907 56.048 -0.080 0.000 1.155 182 H CB 0.794 30.577 29.762 0.034 0.000 1.394 182 H HN 0.708 nan 8.280 nan 0.000 0.570 183 G N 0.721 109.444 108.800 -0.128 0.000 2.160 183 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.244 183 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.244 183 G C -0.527 174.243 174.900 -0.216 0.000 1.022 183 G CA -0.221 44.783 45.100 -0.161 0.000 0.741 183 G HN 0.298 nan 8.290 nan 0.000 0.508 184 Y N 0.553 120.889 120.300 0.060 0.000 2.346 184 Y HA 0.535 5.085 4.550 -0.000 0.000 0.330 184 Y C 1.041 176.957 175.900 0.027 0.000 1.178 184 Y CA -0.043 58.083 58.100 0.043 0.000 1.331 184 Y CB 0.996 39.485 38.460 0.049 0.000 1.253 184 Y HN 0.491 nan 8.280 nan 0.000 0.529 185 A N 4.535 127.461 122.820 0.176 0.000 2.440 185 A HA 0.434 4.754 4.320 -0.000 0.000 0.251 185 A C -0.437 177.202 177.584 0.091 0.000 1.089 185 A CA -0.595 51.500 52.037 0.096 0.000 0.779 185 A CB -0.144 18.898 19.000 0.070 0.000 1.022 185 A HN 0.754 nan 8.150 nan 0.000 0.492 186 L N 2.809 124.067 121.223 0.060 0.000 2.326 186 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 186 L C 0.602 177.488 176.870 0.027 0.000 1.092 186 L CA -0.222 54.644 54.840 0.044 0.000 0.810 186 L CB 0.872 42.950 42.059 0.031 0.000 1.153 186 L HN 0.965 nan 8.230 nan 0.000 0.439 187 T N -1.069 113.495 114.554 0.017 0.000 2.787 187 T HA 0.832 5.182 4.350 -0.000 0.000 0.297 187 T C 0.027 174.727 174.700 -0.001 0.000 1.221 187 T CA -0.166 61.939 62.100 0.008 0.000 1.006 187 T CB 2.025 70.897 68.868 0.007 0.000 1.328 187 T HN 1.077 nan 8.240 nan 0.000 0.509 188 G N 1.031 109.828 108.800 -0.005 0.000 2.615 188 G HA2 0.050 4.010 3.960 -0.000 0.000 0.218 188 G HA3 0.050 4.010 3.960 -0.000 0.000 0.218 188 G C -0.581 174.314 174.900 -0.008 0.000 1.339 188 G CA 0.006 45.100 45.100 -0.009 0.000 0.884 188 G HN 1.327 nan 8.290 nan 0.000 0.559 189 D N 0.159 120.552 120.400 -0.010 0.000 2.398 189 D HA 0.543 5.183 4.640 -0.000 0.000 0.264 189 D C 1.895 178.187 176.300 -0.014 0.000 1.263 189 D CA 0.569 54.562 54.000 -0.011 0.000 1.037 189 D CB 0.420 41.214 40.800 -0.012 0.000 1.101 189 D HN 1.313 nan 8.370 nan 0.000 0.551 190 A N -0.427 122.382 122.820 -0.018 0.000 1.917 190 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 190 A C 2.239 179.808 177.584 -0.025 0.000 1.182 190 A CA 1.624 53.647 52.037 -0.025 0.000 0.633 190 A CB -0.899 18.081 19.000 -0.033 0.000 0.819 190 A HN 0.472 nan 8.150 nan 0.000 0.448 191 L N -0.142 121.068 121.223 -0.022 0.000 2.056 191 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 191 L C 2.669 179.533 176.870 -0.010 0.000 1.078 191 L CA 2.332 57.161 54.840 -0.018 0.000 0.749 191 L CB -0.514 41.538 42.059 -0.013 0.000 0.901 191 L HN 0.329 nan 8.230 nan 0.000 0.433 192 S N -0.942 114.753 115.700 -0.009 0.000 2.382 192 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 192 S C 1.838 176.435 174.600 -0.005 0.000 1.027 192 S CA 1.240 59.436 58.200 -0.007 0.000 0.991 192 S CB -0.289 62.905 63.200 -0.011 0.000 0.823 192 S HN 0.537 nan 8.310 nan 0.000 0.469 193 Q N 0.709 120.506 119.800 -0.005 0.000 2.119 193 Q HA -0.002 4.338 4.340 -0.000 0.000 0.201 193 Q C 2.565 178.566 176.000 0.001 0.000 0.972 193 Q CA 1.223 57.026 55.803 0.000 0.000 0.847 193 Q CB -0.371 28.366 28.738 -0.003 0.000 0.903 193 Q HN 0.605 nan 8.270 nan 0.000 0.433 194 A N 1.342 124.157 122.820 -0.009 0.000 1.877 194 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 194 A C 2.326 179.910 177.584 0.001 0.000 1.186 194 A CA 1.705 53.735 52.037 -0.012 0.000 0.620 194 A CB -0.808 18.176 19.000 -0.026 0.000 0.822 194 A HN 0.399 nan 8.150 nan 0.000 0.443 195 A N 0.008 122.831 122.820 0.005 0.000 1.883 195 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 195 A C 2.124 179.719 177.584 0.018 0.000 1.186 195 A CA 1.635 53.680 52.037 0.013 0.000 0.624 195 A CB -0.661 18.346 19.000 0.010 0.000 0.822 195 A HN 0.514 nan 8.150 nan 0.000 0.444 196 I N -0.366 120.213 120.570 0.015 0.000 2.315 196 I HA -0.241 3.928 4.170 -0.000 0.000 0.248 196 I C 2.899 179.058 176.117 0.069 0.000 1.117 196 I CA 0.936 62.255 61.300 0.031 0.000 1.404 196 I CB -0.353 37.666 38.000 0.032 0.000 1.071 196 I HN 0.365 nan 8.210 nan 0.000 0.419 197 A N 0.891 123.740 122.820 0.049 0.000 1.898 197 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 197 A C 2.579 180.192 177.584 0.049 0.000 1.181 197 A CA 1.616 53.682 52.037 0.049 0.000 0.620 197 A CB -0.705 18.305 19.000 0.018 0.000 0.819 197 A HN 0.404 nan 8.150 nan 0.000 0.442 198 A N 0.016 122.856 122.820 0.033 0.000 1.908 198 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 198 A C 2.476 180.118 177.584 0.096 0.000 1.181 198 A CA 2.106 54.159 52.037 0.027 0.000 0.627 198 A CB -0.988 18.024 19.000 0.020 0.000 0.818 198 A HN 1.078 nan 8.150 nan 0.000 0.445 199 A N -0.133 122.756 122.820 0.116 0.000 1.972 199 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 199 A C 1.882 179.648 177.584 0.303 0.000 1.169 199 A CA 1.650 53.789 52.037 0.170 0.000 0.635 199 A CB -0.567 18.476 19.000 0.073 0.000 0.810 199 A HN 0.523 nan 8.150 nan 0.000 0.446 200 N N -0.219 118.644 118.700 0.271 0.000 2.381 200 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 200 N C 1.465 177.101 175.510 0.209 0.000 1.025 200 N CA 0.691 53.924 53.050 0.305 0.000 0.888 200 N CB -0.211 38.377 38.487 0.168 0.000 0.965 200 N HN 0.473 nan 8.380 nan 0.000 0.438 201 R N 0.655 121.269 120.500 0.191 0.000 2.317 201 R HA 0.110 4.450 4.340 -0.000 0.000 0.208 201 R C 0.465 177.015 176.300 0.418 0.000 0.914 201 R CA -0.058 56.151 56.100 0.182 0.000 1.060 201 R CB 0.069 30.402 30.300 0.055 0.000 1.015 201 R HN 0.144 nan 8.270 nan 0.000 0.498 202 S N 0.605 116.613 115.700 0.513 0.000 2.572 202 S HA -0.014 4.456 4.470 -0.000 0.000 0.279 202 S C -0.167 174.766 174.600 0.555 0.000 1.341 202 S CA -0.490 58.054 58.200 0.573 0.000 1.043 202 S CB 0.854 64.344 63.200 0.483 0.000 0.887 202 S HN 0.286 nan 8.310 nan 0.000 0.516 203 H N 2.512 121.751 119.070 0.282 0.000 2.690 203 H HA 0.509 5.065 4.556 -0.000 0.000 0.289 203 H C -0.255 175.047 175.328 -0.044 0.000 1.089 203 H CA -0.909 55.174 56.048 0.058 0.000 1.299 203 H CB 0.301 29.965 29.762 -0.163 0.000 1.405 203 H HN 0.688 nan 8.280 nan 0.000 0.463 204 M N 4.698 124.118 119.600 -0.300 0.000 3.731 204 M HA 0.309 4.789 4.480 -0.000 0.000 0.442 204 M C -2.676 173.413 176.300 -0.352 0.000 1.776 204 M CA -1.692 53.446 55.300 -0.270 0.000 0.646 204 M CB 1.144 33.765 32.600 0.036 0.000 1.439 204 M HN 0.199 nan 8.290 nan 0.000 0.523 205 P HA -0.086 nan 4.420 nan 0.000 0.226 205 P C 0.416 177.380 177.300 -0.559 0.000 1.153 205 P CA 1.453 64.194 63.100 -0.599 0.000 0.777 205 P CB 0.027 31.284 31.700 -0.738 0.000 0.794 206 Y N 1.058 121.273 120.300 -0.141 0.000 2.301 206 Y HA -0.006 4.543 4.550 -0.000 0.000 0.295 206 Y C 2.787 178.635 175.900 -0.086 0.000 1.119 206 Y CA 1.561 59.612 58.100 -0.081 0.000 1.162 206 Y CB -0.950 37.416 38.460 -0.155 0.000 1.046 206 Y HN 0.067 nan 8.280 nan 0.000 0.538 207 S N -1.209 114.499 115.700 0.014 0.000 2.512 207 S HA 0.150 4.620 4.470 -0.000 0.000 0.216 207 S C 0.701 175.307 174.600 0.009 0.000 1.006 207 S CA -0.041 58.168 58.200 0.015 0.000 0.915 207 S CB -0.076 63.132 63.200 0.013 0.000 0.824 207 S HN 0.222 nan 8.310 nan 0.000 0.497 208 K N 1.187 121.574 120.400 -0.022 0.000 3.071 208 K HA -0.114 4.206 4.320 -0.000 0.000 0.265 208 K C -0.965 175.631 176.600 -0.007 0.000 1.060 208 K CA 0.822 57.089 56.287 -0.034 0.000 0.767 208 K CB -2.141 30.344 32.500 -0.026 0.000 1.241 208 K HN 0.433 nan 8.250 nan 0.000 0.486 209 S N 1.599 117.318 115.700 0.031 0.000 2.528 209 S HA 0.269 4.739 4.470 -0.000 0.000 0.303 209 S C -2.167 172.438 174.600 0.008 0.000 1.123 209 S CA -1.149 57.051 58.200 -0.001 0.000 1.138 209 S CB 1.092 64.275 63.200 -0.028 0.000 0.984 209 S HN 0.077 nan 8.310 nan 0.000 0.474 210 P HA 0.291 nan 4.420 nan 0.000 0.275 210 P C -0.522 176.753 177.300 -0.041 0.000 1.227 210 P CA -0.182 62.941 63.100 0.039 0.000 0.781 210 P CB 1.115 32.842 31.700 0.046 0.000 0.906 211 S N 1.059 116.766 115.700 0.012 0.000 2.596 211 S HA 0.872 5.342 4.470 -0.000 0.000 0.270 211 S C -0.701 173.941 174.600 0.071 0.000 1.155 211 S CA -0.779 57.391 58.200 -0.050 0.000 0.827 211 S CB 1.605 64.674 63.200 -0.218 0.000 1.130 211 S HN 0.680 nan 8.310 nan 0.000 0.467 212 G N -0.136 108.691 108.800 0.044 0.000 2.742 212 G HA2 0.604 4.564 3.960 -0.000 0.000 0.296 212 G HA3 0.604 4.564 3.960 -0.000 0.000 0.296 212 G C -1.916 173.011 174.900 0.045 0.000 1.436 212 G CA -0.613 44.529 45.100 0.070 0.000 0.928 212 G HN 0.936 nan 8.290 nan 0.000 0.520 213 V N 0.236 120.180 119.914 0.050 0.000 2.769 213 V HA 0.892 5.011 4.120 -0.000 0.000 0.312 213 V C 0.108 176.225 176.094 0.038 0.000 1.061 213 V CA -0.431 61.893 62.300 0.040 0.000 0.931 213 V CB 1.803 33.645 31.823 0.031 0.000 1.010 213 V HN 1.393 nan 8.190 nan 0.000 0.433 214 A N 4.954 127.794 122.820 0.033 0.000 2.393 214 A HA 0.903 5.223 4.320 -0.000 0.000 0.306 214 A C -1.355 176.249 177.584 0.033 0.000 1.050 214 A CA -0.514 51.542 52.037 0.031 0.000 0.724 214 A CB 1.261 20.267 19.000 0.011 0.000 1.248 214 A HN 0.735 nan 8.150 nan 0.000 0.424 215 L N 1.586 122.840 121.223 0.052 0.000 2.341 215 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 215 L C 0.102 176.990 176.870 0.029 0.000 1.005 215 L CA -0.408 54.465 54.840 0.055 0.000 0.818 215 L CB 1.950 44.068 42.059 0.098 0.000 1.259 215 L HN 0.867 nan 8.230 nan 0.000 0.418 216 E N 2.131 122.334 120.200 0.004 0.000 2.134 216 E HA 0.326 4.676 4.350 -0.000 0.000 0.278 216 E C -1.032 175.558 176.600 -0.016 0.000 0.959 216 E CA -0.628 55.752 56.400 -0.033 0.000 0.783 216 E CB 1.420 31.103 29.700 -0.028 0.000 1.095 216 E HN 0.628 nan 8.360 nan 0.000 0.399 217 C N 3.739 123.009 119.300 -0.050 0.000 2.480 217 C HA 0.164 4.623 4.460 -0.000 0.000 0.358 217 C C 1.829 176.824 174.990 0.009 0.000 1.309 217 C CA -0.410 58.599 59.018 -0.015 0.000 2.465 217 C CB 0.555 28.238 27.740 -0.094 0.000 2.379 217 C HN 0.904 nan 8.230 nan 0.000 0.642 218 K N 0.855 121.290 120.400 0.058 0.000 2.103 218 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 218 K C 1.100 177.725 176.600 0.041 0.000 1.048 218 K CA 1.880 58.199 56.287 0.055 0.000 0.930 218 K CB -0.145 32.402 32.500 0.078 0.000 0.716 218 K HN 0.778 nan 8.250 nan 0.000 0.444 219 D N -0.925 119.507 120.400 0.054 0.000 2.323 219 D HA 0.028 4.668 4.640 -0.000 0.000 0.239 219 D C 0.955 177.242 176.300 -0.022 0.000 1.129 219 D CA 0.656 54.673 54.000 0.028 0.000 0.865 219 D CB 0.122 40.957 40.800 0.058 0.000 0.913 219 D HN 0.283 nan 8.370 nan 0.000 0.517 220 G N 0.512 109.286 108.800 -0.044 0.000 2.179 220 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 220 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 220 G C 0.435 175.247 174.900 -0.147 0.000 0.977 220 G CA 0.106 45.160 45.100 -0.076 0.000 0.641 220 G HN 0.645 nan 8.290 nan 0.000 0.533 221 R N 0.547 120.917 120.500 -0.216 0.000 2.537 221 R HA 0.553 4.893 4.340 -0.000 0.000 0.280 221 R C 0.396 176.396 176.300 -0.501 0.000 1.058 221 R CA 0.032 55.886 56.100 -0.410 0.000 1.057 221 R CB 0.075 30.029 30.300 -0.578 0.000 0.973 221 R HN 0.309 nan 8.270 nan 0.000 0.438 222 I N 5.087 125.343 120.570 -0.523 0.000 2.412 222 I HA 0.300 4.470 4.170 -0.000 0.000 0.296 222 I C -0.781 174.976 176.117 -0.600 0.000 0.987 222 I CA -0.698 60.364 61.300 -0.398 0.000 1.180 222 I CB 1.162 39.035 38.000 -0.212 0.000 1.340 222 I HN 0.486 nan 8.210 nan 0.000 0.455 223 F N 3.441 123.331 119.950 -0.101 0.000 2.467 223 F HA 0.443 4.970 4.527 -0.000 0.000 0.336 223 F C 0.124 175.894 175.800 -0.051 0.000 1.123 223 F CA -0.464 57.488 58.000 -0.079 0.000 0.964 223 F CB 1.944 40.890 39.000 -0.091 0.000 1.136 223 F HN 0.281 nan 8.300 nan 0.000 0.447 224 S N 1.110 116.884 115.700 0.123 0.000 2.568 224 S HA 0.905 5.375 4.470 -0.000 0.000 0.302 224 S C -0.211 174.415 174.600 0.042 0.000 1.082 224 S CA -1.026 57.208 58.200 0.056 0.000 1.009 224 S CB 2.010 65.216 63.200 0.009 0.000 1.069 224 S HN 0.873 nan 8.310 nan 0.000 0.500 225 G N 0.651 109.474 108.800 0.037 0.000 2.617 225 G HA2 0.577 4.537 3.960 -0.000 0.000 0.306 225 G HA3 0.577 4.537 3.960 -0.000 0.000 0.306 225 G C -0.918 174.015 174.900 0.055 0.000 1.360 225 G CA -0.555 44.568 45.100 0.039 0.000 0.983 225 G HN 0.598 nan 8.290 nan 0.000 0.496 226 S N 0.076 115.788 115.700 0.019 0.000 2.654 226 S HA 0.454 4.924 4.470 -0.000 0.000 0.283 226 S C -0.886 173.964 174.600 0.416 0.000 1.180 226 S CA -0.511 57.777 58.200 0.147 0.000 1.021 226 S CB 1.425 64.614 63.200 -0.020 0.000 1.018 226 S HN 0.557 nan 8.310 nan 0.000 0.532 227 Y N 1.862 122.347 120.300 0.309 0.000 2.335 227 Y HA 0.480 5.030 4.550 0.000 0.000 0.331 227 Y C -0.220 175.925 175.900 0.408 0.000 1.094 227 Y CA -1.220 57.059 58.100 0.298 0.000 1.253 227 Y CB 0.174 38.745 38.460 0.184 0.000 1.203 227 Y HN 0.656 nan 8.280 nan 0.000 0.508 228 A N 6.847 129.691 122.820 0.040 0.000 2.410 228 A HA 0.409 4.729 4.320 -0.000 0.000 0.289 228 A C -0.488 176.965 177.584 -0.217 0.000 1.200 228 A CA -0.805 51.191 52.037 -0.068 0.000 0.751 228 A CB 0.301 19.271 19.000 -0.050 0.000 1.161 228 A HN 0.854 nan 8.150 nan 0.000 0.459 229 E N 1.355 121.360 120.200 -0.325 0.000 2.391 229 E HA 0.157 4.506 4.350 -0.000 0.000 0.255 229 E C -0.369 176.285 176.600 0.090 0.000 1.187 229 E CA -0.318 55.975 56.400 -0.178 0.000 0.941 229 E CB 0.885 30.519 29.700 -0.109 0.000 1.010 229 E HN 0.682 nan 8.360 nan 0.000 0.458 230 N N -0.608 118.136 118.700 0.074 0.000 2.235 230 N HA 0.202 4.942 4.740 -0.000 0.000 0.293 230 N C -0.184 175.267 175.510 -0.098 0.000 1.083 230 N CA -0.124 52.965 53.050 0.066 0.000 0.801 230 N CB 1.814 40.356 38.487 0.092 0.000 1.559 230 N HN 0.435 nan 8.380 nan 0.000 0.472 231 A N 2.478 125.220 122.820 -0.131 0.000 1.972 231 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 231 A C 1.590 179.252 177.584 0.131 0.000 1.169 231 A CA 1.932 53.787 52.037 -0.303 0.000 0.635 231 A CB -0.473 18.483 19.000 -0.073 0.000 0.810 231 A HN 0.689 nan 8.150 nan 0.000 0.446 232 A N -2.428 120.521 122.820 0.215 0.000 2.291 232 A HA 0.434 4.754 4.320 -0.000 0.000 0.220 232 A C 0.883 178.584 177.584 0.194 0.000 1.262 232 A CA 0.306 52.427 52.037 0.140 0.000 0.867 232 A CB -0.786 18.276 19.000 0.103 0.000 0.888 232 A HN 0.506 nan 8.150 nan 0.000 0.487 233 F N -0.899 118.998 119.950 -0.088 0.000 2.570 233 F HA -0.440 4.087 4.527 -0.000 0.000 0.686 233 F C 1.572 177.393 175.800 0.035 0.000 0.486 233 F CA 2.202 60.175 58.000 -0.046 0.000 0.694 233 F CB -1.777 37.201 39.000 -0.036 0.000 1.595 233 F HN 0.419 nan 8.300 nan 0.000 0.263 234 N N 1.061 119.912 118.700 0.252 0.000 2.205 234 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 234 N C -1.065 174.583 175.510 0.231 0.000 1.015 234 N CA 1.856 55.026 53.050 0.199 0.000 0.862 234 N CB -1.136 37.445 38.487 0.157 0.000 0.986 234 N HN 0.404 nan 8.380 nan 0.000 0.429 235 P HA 0.001 nan 4.420 nan 0.000 0.239 235 P C -0.350 177.115 177.300 0.274 0.000 1.184 235 P CA 0.635 63.876 63.100 0.235 0.000 0.760 235 P CB -0.020 31.731 31.700 0.084 0.000 0.884 236 T N 1.034 115.724 114.554 0.228 0.000 2.903 236 T HA -0.053 4.297 4.350 -0.000 0.000 0.299 236 T C 0.185 175.024 174.700 0.232 0.000 1.041 236 T CA 0.512 62.728 62.100 0.193 0.000 1.138 236 T CB 0.005 68.930 68.868 0.095 0.000 1.040 236 T HN -0.132 nan 8.240 nan 0.000 0.524 237 L N 7.507 128.889 121.223 0.265 0.000 2.257 237 L HA 0.407 4.747 4.340 -0.000 0.000 0.290 237 L C -2.207 174.842 176.870 0.298 0.000 1.044 237 L CA -2.153 52.836 54.840 0.248 0.000 0.810 237 L CB 0.821 43.057 42.059 0.295 0.000 1.193 237 L HN 0.376 nan 8.230 nan 0.000 0.425 238 P HA 0.161 nan 4.420 nan 0.000 0.270 238 P C -2.228 175.247 177.300 0.291 0.000 1.223 238 P CA -1.071 62.219 63.100 0.317 0.000 0.785 238 P CB 0.016 31.818 31.700 0.169 0.000 0.923 239 P HA -0.138 nan 4.420 nan 0.000 0.215 239 P C 1.677 179.044 177.300 0.111 0.000 1.153 239 P CA 1.178 64.394 63.100 0.194 0.000 0.853 239 P CB -0.163 31.611 31.700 0.122 0.000 0.788 240 L N -0.942 120.312 121.223 0.051 0.000 2.012 240 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 240 L C 2.395 179.270 176.870 0.007 0.000 1.073 240 L CA 1.960 56.795 54.840 -0.008 0.000 0.748 240 L CB -0.637 41.368 42.059 -0.090 0.000 0.891 240 L HN -0.059 nan 8.230 nan 0.000 0.431 241 Q N -0.332 119.495 119.800 0.046 0.000 2.135 241 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 241 Q C 2.018 178.087 176.000 0.114 0.000 0.981 241 Q CA 1.697 57.555 55.803 0.091 0.000 0.856 241 Q CB -0.784 28.038 28.738 0.140 0.000 0.902 241 Q HN 0.617 nan 8.270 nan 0.000 0.425 242 G N 0.004 108.883 108.800 0.132 0.000 2.446 242 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 242 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 242 G C 1.463 176.407 174.900 0.074 0.000 1.168 242 G CA 1.091 46.267 45.100 0.127 0.000 0.771 242 G HN 0.483 nan 8.290 nan 0.000 0.551 243 A N 0.458 123.316 122.820 0.063 0.000 1.902 243 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 243 A C 2.440 180.023 177.584 -0.002 0.000 1.181 243 A CA 1.334 53.404 52.037 0.054 0.000 0.623 243 A CB -0.413 18.624 19.000 0.061 0.000 0.818 243 A HN 0.357 nan 8.150 nan 0.000 0.443 244 L N -0.772 120.462 121.223 0.018 0.000 2.201 244 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 244 L C 2.378 179.273 176.870 0.041 0.000 1.105 244 L CA 0.674 55.543 54.840 0.048 0.000 0.775 244 L CB -0.400 41.724 42.059 0.109 0.000 0.913 244 L HN 0.380 nan 8.230 nan 0.000 0.440 245 I N -0.332 120.259 120.570 0.036 0.000 2.163 245 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 245 I C 2.373 178.414 176.117 -0.127 0.000 1.081 245 I CA 1.372 62.675 61.300 0.004 0.000 1.353 245 I CB -0.140 37.891 38.000 0.051 0.000 1.054 245 I HN 0.176 nan 8.210 nan 0.000 0.407 246 L N 0.026 121.153 121.223 -0.159 0.000 2.046 246 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 246 L C 2.601 179.092 176.870 -0.631 0.000 1.077 246 L CA 1.254 55.930 54.840 -0.274 0.000 0.747 246 L CB -0.611 41.413 42.059 -0.058 0.000 0.896 246 L HN 0.314 nan 8.230 nan 0.000 0.432 247 L N 0.225 120.934 121.223 -0.856 0.000 2.012 247 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 247 L C 2.469 179.091 176.870 -0.412 0.000 1.073 247 L CA 1.952 56.150 54.840 -1.069 0.000 0.748 247 L CB -0.540 41.183 42.059 -0.560 0.000 0.891 247 L HN 0.374 nan 8.230 nan 0.000 0.431 248 N N -0.264 118.293 118.700 -0.239 0.000 2.171 248 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 248 N C 1.960 177.380 175.510 -0.149 0.000 1.021 248 N CA 1.480 54.435 53.050 -0.157 0.000 0.854 248 N CB -0.083 38.342 38.487 -0.104 0.000 0.994 248 N HN 0.444 nan 8.380 nan 0.000 0.426 249 L N 0.691 121.813 121.223 -0.169 0.000 2.141 249 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 249 L C 1.776 178.583 176.870 -0.104 0.000 1.094 249 L CA 0.780 55.532 54.840 -0.147 0.000 0.763 249 L CB -0.164 41.732 42.059 -0.271 0.000 0.908 249 L HN -0.001 nan 8.230 nan 0.000 0.437 250 K N 0.289 120.657 120.400 -0.054 0.000 2.505 250 K HA 0.155 4.475 4.320 -0.000 0.000 0.192 250 K C 1.256 178.044 176.600 0.313 0.000 1.025 250 K CA 0.773 57.155 56.287 0.158 0.000 1.086 250 K CB 0.094 32.793 32.500 0.332 0.000 0.840 250 K HN 0.382 nan 8.250 nan 0.000 0.514 251 G N 0.181 109.060 108.800 0.132 0.000 2.179 251 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 251 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 251 G C -0.094 174.889 174.900 0.138 0.000 0.990 251 G CA -0.298 44.851 45.100 0.082 0.000 0.646 251 G HN 0.233 nan 8.290 nan 0.000 0.517 252 Y N 0.582 120.986 120.300 0.175 0.000 2.344 252 Y HA 0.695 5.244 4.550 -0.000 0.000 0.330 252 Y C 0.613 176.491 175.900 -0.037 0.000 1.330 252 Y CA -0.235 57.949 58.100 0.139 0.000 1.479 252 Y CB 0.867 39.404 38.460 0.129 0.000 1.428 252 Y HN 0.101 nan 8.280 nan 0.000 0.544 253 D N -1.907 118.567 120.400 0.123 0.000 2.581 253 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 253 D C -0.024 176.262 176.300 -0.024 0.000 1.143 253 D CA -0.652 53.278 54.000 -0.117 0.000 0.881 253 D CB 0.956 41.707 40.800 -0.082 0.000 1.500 253 D HN 0.351 nan 8.370 nan 0.000 0.458 254 Y N 0.541 120.891 120.300 0.083 0.000 2.193 254 Y HA -0.047 4.503 4.550 -0.000 0.000 0.285 254 Y C -0.826 175.105 175.900 0.052 0.000 1.166 254 Y CA 1.019 59.153 58.100 0.056 0.000 1.181 254 Y CB -2.011 36.476 38.460 0.046 0.000 0.976 254 Y HN 0.424 nan 8.280 nan 0.000 0.520 255 P HA -0.146 nan 4.420 nan 0.000 0.218 255 P C 0.130 177.502 177.300 0.121 0.000 1.146 255 P CA 2.134 65.311 63.100 0.129 0.000 0.813 255 P CB -0.226 31.534 31.700 0.100 0.000 0.778 256 D N -2.162 118.327 120.400 0.148 0.000 2.388 256 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 256 D C 0.252 176.631 176.300 0.132 0.000 1.133 256 D CA -0.157 53.935 54.000 0.154 0.000 0.831 256 D CB -0.545 40.394 40.800 0.231 0.000 0.962 256 D HN 0.138 nan 8.370 nan 0.000 0.502 257 I N 1.433 122.073 120.570 0.117 0.000 2.471 257 I HA 0.014 4.184 4.170 -0.000 0.000 0.286 257 I C 1.419 177.570 176.117 0.058 0.000 1.079 257 I CA -0.022 61.328 61.300 0.083 0.000 1.398 257 I CB 1.513 39.557 38.000 0.073 0.000 1.403 257 I HN 0.064 nan 8.210 nan 0.000 0.530 258 Q N 7.130 126.957 119.800 0.043 0.000 2.274 258 Q HA 0.155 4.495 4.340 -0.000 0.000 0.198 258 Q C 0.236 176.252 176.000 0.027 0.000 0.955 258 Q CA 0.341 56.166 55.803 0.035 0.000 0.859 258 Q CB 0.580 29.335 28.738 0.029 0.000 0.956 258 Q HN 0.741 nan 8.270 nan 0.000 0.516 259 R N -1.252 119.261 120.500 0.022 0.000 2.764 259 R HA 0.829 5.169 4.340 -0.000 0.000 0.270 259 R C -1.789 174.523 176.300 0.020 0.000 1.014 259 R CA -0.669 55.444 56.100 0.023 0.000 0.904 259 R CB 1.523 31.837 30.300 0.024 0.000 1.236 259 R HN 0.055 nan 8.270 nan 0.000 0.466 260 A N 0.968 123.803 122.820 0.026 0.000 2.498 260 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 260 A C -1.385 176.229 177.584 0.050 0.000 1.075 260 A CA -0.793 51.261 52.037 0.028 0.000 0.714 260 A CB 2.399 21.406 19.000 0.012 0.000 1.299 260 A HN 0.368 nan 8.150 nan 0.000 0.407 261 V N 1.222 121.166 119.914 0.049 0.000 2.789 261 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 261 V C -1.205 174.931 176.094 0.070 0.000 1.073 261 V CA -0.495 61.842 62.300 0.062 0.000 0.921 261 V CB 1.754 33.595 31.823 0.030 0.000 1.009 261 V HN 0.961 nan 8.190 nan 0.000 0.426 262 L N 4.345 125.632 121.223 0.108 0.000 2.333 262 L HA 0.969 5.309 4.340 -0.000 0.000 0.280 262 L C -0.100 176.799 176.870 0.048 0.000 1.004 262 L CA -0.112 54.788 54.840 0.100 0.000 0.820 262 L CB 1.481 43.663 42.059 0.205 0.000 1.247 262 L HN 0.763 nan 8.230 nan 0.000 0.416 263 A N 4.956 127.780 122.820 0.006 0.000 2.318 263 A HA 0.839 5.159 4.320 -0.000 0.000 0.324 263 A C -0.794 176.746 177.584 -0.074 0.000 1.170 263 A CA -0.237 51.774 52.037 -0.042 0.000 0.810 263 A CB 0.736 19.707 19.000 -0.048 0.000 1.198 263 A HN 0.867 nan 8.150 nan 0.000 0.484 264 E N 1.539 121.672 120.200 -0.112 0.000 2.429 264 E HA 0.365 4.715 4.350 -0.000 0.000 0.280 264 E C -1.435 175.070 176.600 -0.158 0.000 1.068 264 E CA -1.114 55.203 56.400 -0.138 0.000 0.837 264 E CB 0.829 30.469 29.700 -0.101 0.000 1.357 264 E HN 0.420 nan 8.360 nan 0.000 0.455 265 K N 0.092 120.397 120.400 -0.157 0.000 2.237 265 K HA 0.401 4.721 4.320 -0.000 0.000 0.270 265 K C 0.550 177.098 176.600 -0.088 0.000 1.015 265 K CA 0.406 56.618 56.287 -0.126 0.000 0.949 265 K CB 1.419 33.863 32.500 -0.093 0.000 0.976 265 K HN 0.623 nan 8.250 nan 0.000 0.472 266 A N 2.129 124.904 122.820 -0.075 0.000 1.970 266 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 266 A C 1.310 178.869 177.584 -0.042 0.000 1.170 266 A CA 1.397 53.395 52.037 -0.065 0.000 0.645 266 A CB -0.138 18.822 19.000 -0.067 0.000 0.816 266 A HN 0.880 nan 8.150 nan 0.000 0.447 267 D N 0.141 120.521 120.400 -0.033 0.000 2.325 267 D HA 0.297 4.937 4.640 -0.000 0.000 0.225 267 D C 0.601 176.893 176.300 -0.013 0.000 1.096 267 D CA 0.516 54.505 54.000 -0.018 0.000 0.844 267 D CB -0.212 40.581 40.800 -0.011 0.000 0.925 267 D HN 0.299 nan 8.370 nan 0.000 0.513 268 A N 2.546 125.352 122.820 -0.023 0.000 2.425 268 A HA 0.276 4.596 4.320 -0.000 0.000 0.249 268 A C -0.896 176.682 177.584 -0.009 0.000 1.084 268 A CA -0.963 51.062 52.037 -0.020 0.000 0.781 268 A CB 0.551 19.526 19.000 -0.043 0.000 1.019 268 A HN 0.014 nan 8.150 nan 0.000 0.490 269 P HA -0.041 nan 4.420 nan 0.000 0.220 269 P C -0.008 177.299 177.300 0.012 0.000 1.148 269 P CA 1.138 64.247 63.100 0.014 0.000 0.803 269 P CB 0.046 31.762 31.700 0.026 0.000 0.782 270 L N -0.115 121.106 121.223 -0.003 0.000 2.342 270 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 270 L C 0.015 176.863 176.870 -0.036 0.000 1.008 270 L CA -1.089 53.747 54.840 -0.007 0.000 0.818 270 L CB 2.095 44.155 42.059 0.002 0.000 1.296 270 L HN -0.250 nan 8.230 nan 0.000 0.427 271 I N 2.379 122.937 120.570 -0.019 0.000 2.447 271 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 271 I C 0.247 176.360 176.117 -0.008 0.000 1.023 271 I CA -0.347 60.949 61.300 -0.007 0.000 1.083 271 I CB 1.995 40.017 38.000 0.038 0.000 1.245 271 I HN 0.683 nan 8.210 nan 0.000 0.434 272 Q N 4.368 124.151 119.800 -0.029 0.000 2.424 272 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 272 Q C 1.680 177.679 176.000 -0.002 0.000 0.933 272 Q CA 0.461 56.239 55.803 -0.042 0.000 0.929 272 Q CB 0.333 29.008 28.738 -0.106 0.000 1.037 272 Q HN 0.809 nan 8.270 nan 0.000 0.511 273 W N 2.776 124.033 121.300 -0.072 0.000 2.317 273 W HA -0.236 4.424 4.660 -0.000 0.000 0.318 273 W C 0.596 177.088 176.519 -0.045 0.000 1.227 273 W CA 1.789 59.100 57.345 -0.057 0.000 1.269 273 W CB 0.119 29.548 29.460 -0.051 0.000 1.155 273 W HN 0.191 nan 8.180 nan 0.000 0.484 274 D N 0.377 120.594 120.400 -0.304 0.000 2.117 274 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 274 D C 2.273 178.375 176.300 -0.331 0.000 0.982 274 D CA 1.693 55.475 54.000 -0.364 0.000 0.828 274 D CB -0.566 40.167 40.800 -0.111 0.000 0.967 274 D HN 0.212 nan 8.370 nan 0.000 0.464 275 A N 0.993 123.683 122.820 -0.217 0.000 1.968 275 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 275 A C 2.396 179.838 177.584 -0.236 0.000 1.169 275 A CA 1.497 53.427 52.037 -0.178 0.000 0.638 275 A CB -0.687 18.255 19.000 -0.097 0.000 0.812 275 A HN 0.131 nan 8.150 nan 0.000 0.446 276 T N 0.478 114.864 114.554 -0.279 0.000 2.674 276 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 276 T C 2.285 176.745 174.700 -0.400 0.000 1.039 276 T CA 1.857 63.781 62.100 -0.294 0.000 1.150 276 T CB -0.438 68.287 68.868 -0.239 0.000 0.864 276 T HN 0.517 nan 8.240 nan 0.000 0.427 277 S N 1.838 117.147 115.700 -0.653 0.000 2.353 277 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 277 S C 2.609 176.998 174.600 -0.352 0.000 1.035 277 S CA 1.116 58.955 58.200 -0.601 0.000 1.025 277 S CB -0.795 61.926 63.200 -0.798 0.000 0.902 277 S HN 0.599 nan 8.310 nan 0.000 0.440 278 A N 1.556 124.188 122.820 -0.314 0.000 1.883 278 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 278 A C 2.383 179.849 177.584 -0.197 0.000 1.186 278 A CA 2.169 54.083 52.037 -0.204 0.000 0.624 278 A CB -1.444 17.455 19.000 -0.167 0.000 0.822 278 A HN 0.507 nan 8.150 nan 0.000 0.444 279 T N 0.245 114.659 114.554 -0.233 0.000 2.821 279 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 279 T C 1.813 176.328 174.700 -0.308 0.000 1.046 279 T CA 1.287 63.226 62.100 -0.270 0.000 1.139 279 T CB -0.316 68.355 68.868 -0.328 0.000 0.871 279 T HN 0.326 nan 8.240 nan 0.000 0.454 280 L N 0.342 121.388 121.223 -0.294 0.000 2.093 280 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 280 L C 2.633 179.328 176.870 -0.291 0.000 1.085 280 L CA 1.320 55.991 54.840 -0.282 0.000 0.755 280 L CB -0.333 41.586 42.059 -0.234 0.000 0.904 280 L HN 0.212 nan 8.230 nan 0.000 0.435 281 K N -0.231 120.013 120.400 -0.260 0.000 2.097 281 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 281 K C 2.161 178.654 176.600 -0.179 0.000 1.050 281 K CA 1.210 57.340 56.287 -0.261 0.000 0.938 281 K CB -0.197 32.276 32.500 -0.045 0.000 0.718 281 K HN 0.275 nan 8.250 nan 0.000 0.442 282 A N 1.123 123.851 122.820 -0.153 0.000 1.972 282 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 282 A C 1.922 179.421 177.584 -0.142 0.000 1.169 282 A CA 1.153 53.122 52.037 -0.114 0.000 0.635 282 A CB -0.424 18.508 19.000 -0.113 0.000 0.810 282 A HN 0.174 nan 8.150 nan 0.000 0.446 283 L N -1.803 119.283 121.223 -0.228 0.000 2.554 283 L HA 0.179 4.519 4.340 -0.000 0.000 0.226 283 L C 1.741 178.516 176.870 -0.159 0.000 1.137 283 L CA 0.635 55.322 54.840 -0.255 0.000 0.863 283 L CB -0.103 41.711 42.059 -0.409 0.000 0.985 283 L HN 0.596 nan 8.230 nan 0.000 0.451 284 G N -0.790 107.884 108.800 -0.211 0.000 2.184 284 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.206 284 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.206 284 G C 0.249 174.928 174.900 -0.368 0.000 0.995 284 G CA -0.069 44.909 45.100 -0.203 0.000 0.651 284 G HN 0.307 nan 8.290 nan 0.000 0.511 285 C N 1.455 120.528 119.300 -0.377 0.000 2.527 285 C HA 0.756 5.215 4.460 -0.000 0.000 0.396 285 C C 1.350 176.036 174.990 -0.506 0.000 1.289 285 C CA -0.266 58.576 59.018 -0.293 0.000 2.047 285 C CB -0.003 27.642 27.740 -0.160 0.000 2.568 285 C HN 0.426 nan 8.230 nan 0.000 0.573 286 H N 2.246 121.316 119.070 0.000 0.000 3.078 286 H HA 0.211 4.767 4.556 -0.000 0.000 0.263 286 H C 0.174 175.516 175.328 0.023 0.000 1.177 286 H CA 0.040 56.090 56.048 0.003 0.000 1.128 286 H CB 0.388 30.153 29.762 0.006 0.000 1.623 286 H HN 0.639 nan 8.280 nan 0.000 0.592 287 S N 1.910 117.661 115.700 0.086 0.000 2.475 287 S HA 0.440 4.910 4.470 -0.000 0.000 0.249 287 S C 0.224 174.870 174.600 0.077 0.000 1.298 287 S CA -0.414 57.836 58.200 0.083 0.000 1.125 287 S CB 0.456 63.694 63.200 0.063 0.000 1.054 287 S HN 0.145 nan 8.310 nan 0.000 0.484 288 I N 2.542 123.186 120.570 0.123 0.000 2.436 288 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 288 I C -0.812 175.453 176.117 0.247 0.000 1.010 288 I CA -0.600 60.803 61.300 0.170 0.000 1.098 288 I CB 1.725 39.813 38.000 0.147 0.000 1.266 288 I HN 0.305 nan 8.210 nan 0.000 0.434 289 D N 5.072 125.581 120.400 0.180 0.000 2.374 289 D HA 0.497 5.137 4.640 -0.000 0.000 0.239 289 D C -0.682 175.658 176.300 0.067 0.000 0.991 289 D CA -0.704 53.346 54.000 0.084 0.000 0.960 289 D CB 2.311 43.123 40.800 0.020 0.000 1.284 289 D HN 0.372 nan 8.370 nan 0.000 0.512 290 R N 0.428 120.848 120.500 -0.132 0.000 2.599 290 R HA 0.629 4.969 4.340 -0.000 0.000 0.295 290 R C -1.622 174.596 176.300 -0.138 0.000 0.963 290 R CA -0.687 55.316 56.100 -0.163 0.000 0.883 290 R CB 1.432 31.420 30.300 -0.520 0.000 1.171 290 R HN 0.195 nan 8.270 nan 0.000 0.450 291 V N 5.162 125.022 119.914 -0.090 0.000 2.555 291 V HA 0.407 4.527 4.120 -0.000 0.000 0.302 291 V C -0.778 175.253 176.094 -0.104 0.000 1.038 291 V CA -0.929 61.321 62.300 -0.085 0.000 0.887 291 V CB 1.776 33.567 31.823 -0.053 0.000 0.991 291 V HN 0.595 nan 8.190 nan 0.000 0.434 292 L N 5.356 126.514 121.223 -0.108 0.000 2.289 292 L HA 0.517 4.857 4.340 -0.000 0.000 0.285 292 L C -0.106 176.684 176.870 -0.134 0.000 1.049 292 L CA 0.086 54.854 54.840 -0.120 0.000 0.804 292 L CB 1.278 43.274 42.059 -0.106 0.000 1.195 292 L HN 0.427 nan 8.230 nan 0.000 0.428 293 L N 3.298 124.397 121.223 -0.207 0.000 2.350 293 L HA 0.798 5.138 4.340 -0.000 0.000 0.275 293 L C 0.312 177.074 176.870 -0.180 0.000 1.099 293 L CA -0.223 54.423 54.840 -0.323 0.000 0.808 293 L CB 1.105 42.703 42.059 -0.769 0.000 1.149 293 L HN 0.809 nan 8.230 nan 0.000 0.442 294 A N 0.000 122.806 122.820 -0.023 0.000 2.254 294 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 294 A CA 0.000 52.105 52.037 0.113 0.000 0.836 294 A CB 0.000 19.031 19.000 0.052 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486