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 3gl2_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLXXX XXXXXXXXXX XXXXXXEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLXXXX XPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.268 177.584 -0.526 0.000 1.274 2 A CA 0.000 51.754 52.037 -0.472 0.000 0.836 2 A CB 0.000 18.810 19.000 -0.317 0.000 0.831 3 T N 2.513 116.715 114.554 -0.588 0.000 2.801 3 T HA 0.723 5.074 4.350 0.001 0.000 0.306 3 T C -0.872 173.569 174.700 -0.431 0.000 1.020 3 T CA -0.122 61.752 62.100 -0.378 0.000 0.948 3 T CB -0.740 68.030 68.868 -0.163 0.000 0.962 3 T HN 0.444 nan 8.240 nan 0.000 0.465 4 F N 2.674 122.652 119.950 0.047 0.000 2.575 4 F HA 0.639 5.167 4.527 0.001 0.000 0.330 4 F C 0.017 175.855 175.800 0.063 0.000 1.056 4 F CA -1.442 56.583 58.000 0.041 0.000 0.964 4 F CB 1.668 40.628 39.000 -0.067 0.000 1.258 4 F HN 0.181 nan 8.300 nan 0.000 0.484 5 V N 2.894 122.998 119.914 0.317 0.000 2.320 5 V HA 0.324 4.445 4.120 0.001 0.000 0.265 5 V C 0.773 176.967 176.094 0.166 0.000 1.048 5 V CA -0.425 62.002 62.300 0.211 0.000 0.865 5 V CB 0.643 32.598 31.823 0.220 0.000 1.043 5 V HN 0.714 nan 8.190 nan 0.000 0.474 6 R N 2.216 122.747 120.500 0.051 0.000 2.173 6 R HA 0.112 4.452 4.340 0.001 0.000 0.208 6 R C 0.248 176.340 176.300 -0.346 0.000 1.035 6 R CA 0.184 56.245 56.100 -0.065 0.000 1.004 6 R CB 0.153 30.438 30.300 -0.026 0.000 0.917 6 R HN 0.525 nan 8.270 nan 0.000 0.462 7 N N 1.521 120.028 118.700 -0.322 0.000 3.178 7 N HA 0.219 4.960 4.740 0.001 0.000 0.300 7 N C -0.958 173.975 175.510 -0.962 0.000 1.242 7 N CA 0.188 52.885 53.050 -0.589 0.000 1.192 7 N CB 1.016 39.489 38.487 -0.023 0.000 1.463 7 N HN 0.213 nan 8.380 nan 0.000 0.539 8 A N 0.021 121.901 122.820 -1.567 0.000 2.586 8 A HA 0.489 4.809 4.320 0.001 0.000 0.291 8 A C -1.692 175.335 177.584 -0.928 0.000 1.062 8 A CA -0.906 50.495 52.037 -1.060 0.000 0.666 8 A CB 0.611 19.275 19.000 -0.561 0.000 1.281 8 A HN 0.327 nan 8.150 nan 0.000 0.421 9 W N 0.508 121.677 121.300 -0.219 0.000 2.311 9 W HA 0.582 5.243 4.660 0.001 0.000 0.310 9 W C -0.693 175.843 176.519 0.028 0.000 1.274 9 W CA 0.742 58.150 57.345 0.104 0.000 1.215 9 W CB 0.597 30.126 29.460 0.116 0.000 1.227 9 W HN 0.563 nan 8.180 nan 0.000 0.523 10 Y N 1.417 122.015 120.300 0.497 0.000 2.485 10 Y HA 0.443 4.993 4.550 0.001 0.000 0.345 10 Y C 0.074 176.015 175.900 0.068 0.000 0.998 10 Y CA -1.384 56.869 58.100 0.255 0.000 1.059 10 Y CB 1.238 39.718 38.460 0.032 0.000 1.234 10 Y HN -0.068 nan 8.280 nan 0.000 0.461 11 V N 3.186 122.953 119.914 -0.245 0.000 2.508 11 V HA 0.192 4.313 4.120 0.001 0.000 0.281 11 V C 0.616 176.414 176.094 -0.494 0.000 1.041 11 V CA 0.626 62.489 62.300 -0.728 0.000 1.016 11 V CB 0.669 31.743 31.823 -1.249 0.000 0.984 11 V HN 1.058 nan 8.190 nan 0.000 0.478 12 A N 4.116 126.674 122.820 -0.436 0.000 2.085 12 A HA 0.789 5.110 4.320 0.001 0.000 0.208 12 A C 0.889 178.322 177.584 -0.251 0.000 1.191 12 A CA 0.789 52.683 52.037 -0.238 0.000 0.799 12 A CB 0.264 19.165 19.000 -0.165 0.000 0.877 12 A HN 1.221 nan 8.150 nan 0.000 0.473 13 A N -1.192 121.339 122.820 -0.481 0.000 2.601 13 A HA 0.616 4.936 4.320 0.001 0.000 0.291 13 A C -1.237 176.090 177.584 -0.428 0.000 1.075 13 A CA -0.591 51.271 52.037 -0.291 0.000 0.671 13 A CB 0.219 19.110 19.000 -0.182 0.000 1.277 13 A HN 0.231 nan 8.150 nan 0.000 0.417 14 L N 1.350 122.465 121.223 -0.179 0.000 2.375 14 L HA 0.388 4.729 4.340 0.001 0.000 0.271 14 L C -1.270 175.519 176.870 -0.135 0.000 1.107 14 L CA -1.957 52.781 54.840 -0.170 0.000 0.806 14 L CB 1.260 43.287 42.059 -0.053 0.000 1.146 14 L HN 0.577 nan 8.230 nan 0.000 0.447 15 P HA -0.190 nan 4.420 nan 0.000 0.218 15 P C 0.910 178.169 177.300 -0.068 0.000 1.149 15 P CA 1.158 64.202 63.100 -0.094 0.000 0.817 15 P CB 0.009 31.662 31.700 -0.077 0.000 0.785 16 E N 0.815 120.977 120.200 -0.062 0.000 2.472 16 E HA -0.166 4.184 4.350 0.001 0.000 0.200 16 E C 1.208 177.778 176.600 -0.050 0.000 1.046 16 E CA 0.872 57.244 56.400 -0.048 0.000 0.871 16 E CB -0.655 29.019 29.700 -0.043 0.000 0.806 16 E HN 0.395 nan 8.360 nan 0.000 0.533 17 E N 0.549 120.711 120.200 -0.064 0.000 2.435 17 E HA 0.155 4.506 4.350 0.001 0.000 0.195 17 E C 0.470 177.032 176.600 -0.063 0.000 1.029 17 E CA 0.082 56.436 56.400 -0.076 0.000 0.865 17 E CB 0.342 29.978 29.700 -0.108 0.000 0.833 17 E HN 0.237 nan 8.360 nan 0.000 0.510 18 L N 0.813 122.006 121.223 -0.051 0.000 2.331 18 L HA 0.383 4.724 4.340 0.001 0.000 0.275 18 L C 0.247 177.112 176.870 -0.007 0.000 1.022 18 L CA -0.532 54.291 54.840 -0.028 0.000 0.812 18 L CB 1.624 43.660 42.059 -0.039 0.000 1.257 18 L HN 0.027 nan 8.230 nan 0.000 0.435 19 S N 0.149 115.863 115.700 0.023 0.000 2.755 19 S HA 0.234 4.705 4.470 0.001 0.000 0.286 19 S C 0.108 174.752 174.600 0.073 0.000 1.207 19 S CA -0.840 57.379 58.200 0.030 0.000 0.892 19 S CB 1.336 64.542 63.200 0.011 0.000 1.240 19 S HN 0.614 nan 8.310 nan 0.000 0.525 20 E N 0.512 120.746 120.200 0.058 0.000 2.482 20 E HA 0.054 4.405 4.350 0.001 0.000 0.196 20 E C 0.192 176.810 176.600 0.030 0.000 1.047 20 E CA 0.315 56.756 56.400 0.069 0.000 0.869 20 E CB 0.073 29.795 29.700 0.037 0.000 0.836 20 E HN 0.331 nan 8.360 nan 0.000 0.520 21 K N 2.313 122.726 120.400 0.021 0.000 2.253 21 K HA 0.210 4.531 4.320 0.001 0.000 0.277 21 K C -2.721 173.889 176.600 0.016 0.000 1.053 21 K CA -2.307 53.979 56.287 -0.002 0.000 0.892 21 K CB 0.933 33.428 32.500 -0.010 0.000 1.102 21 K HN -0.260 nan 8.250 nan 0.000 0.469 22 P HA -0.043 nan 4.420 nan 0.000 0.269 22 P C -0.986 176.325 177.300 0.018 0.000 1.209 22 P CA -0.416 62.712 63.100 0.046 0.000 0.776 22 P CB 0.457 32.151 31.700 -0.010 0.000 0.876 23 L N 2.638 123.874 121.223 0.023 0.000 2.296 23 L HA 0.684 5.024 4.340 0.001 0.000 0.286 23 L C 0.113 176.968 176.870 -0.026 0.000 1.023 23 L CA -0.146 54.678 54.840 -0.026 0.000 0.812 23 L CB 0.942 42.965 42.059 -0.059 0.000 1.223 23 L HN 0.429 nan 8.230 nan 0.000 0.421 24 G N 4.795 113.571 108.800 -0.039 0.000 2.319 24 G HA2 0.596 4.557 3.960 0.001 0.000 0.308 24 G HA3 0.596 4.557 3.960 0.001 0.000 0.308 24 G C -0.983 173.883 174.900 -0.057 0.000 1.117 24 G CA -0.552 44.526 45.100 -0.037 0.000 0.903 24 G HN 0.795 nan 8.290 nan 0.000 0.436 25 R N 1.369 121.830 120.500 -0.065 0.000 2.584 25 R HA 0.470 4.811 4.340 0.001 0.000 0.276 25 R C -1.096 175.177 176.300 -0.045 0.000 1.046 25 R CA -0.536 55.523 56.100 -0.068 0.000 0.906 25 R CB 1.733 31.935 30.300 -0.164 0.000 1.215 25 R HN 0.452 nan 8.270 nan 0.000 0.449 26 T N 5.498 120.077 114.554 0.041 0.000 2.767 26 T HA 0.449 4.800 4.350 0.001 0.000 0.288 26 T C -0.152 174.593 174.700 0.076 0.000 0.963 26 T CA -0.458 61.653 62.100 0.017 0.000 1.019 26 T CB 0.426 69.308 68.868 0.023 0.000 0.923 26 T HN 0.508 nan 8.240 nan 0.000 0.468 27 I N 1.072 121.580 120.570 -0.103 0.000 2.498 27 I HA 0.542 4.713 4.170 0.001 0.000 0.290 27 I C -0.566 175.293 176.117 -0.431 0.000 1.032 27 I CA -1.400 59.778 61.300 -0.203 0.000 1.073 27 I CB 1.306 39.178 38.000 -0.214 0.000 1.251 27 I HN 0.457 nan 8.210 nan 0.000 0.426 28 L N 5.728 126.524 121.223 -0.712 0.000 3.739 28 L HA -0.247 4.093 4.340 0.001 0.000 0.442 28 L C 0.249 176.734 176.870 -0.641 0.000 1.241 28 L CA 1.125 55.214 54.840 -1.250 0.000 0.819 28 L CB -2.106 39.268 42.059 -1.142 0.000 1.679 28 L HN 0.933 nan 8.230 nan 0.000 0.889 29 D N -1.818 118.390 120.400 -0.320 0.000 3.012 29 D HA -0.164 4.477 4.640 0.001 0.000 0.222 29 D C 0.298 176.562 176.300 -0.059 0.000 1.167 29 D CA 1.639 55.602 54.000 -0.061 0.000 0.854 29 D CB -0.820 40.058 40.800 0.130 0.000 1.107 29 D HN 0.623 nan 8.370 nan 0.000 0.421 30 T N 1.209 115.689 114.554 -0.123 0.000 2.847 30 T HA 0.448 4.799 4.350 0.001 0.000 0.291 30 T C -2.554 172.074 174.700 -0.121 0.000 0.998 30 T CA -1.205 60.841 62.100 -0.090 0.000 0.967 30 T CB 2.923 71.725 68.868 -0.111 0.000 0.954 30 T HN -0.132 nan 8.240 nan 0.000 0.441 31 P HA 0.446 nan 4.420 nan 0.000 0.287 31 P C -0.913 176.343 177.300 -0.074 0.000 1.281 31 P CA -0.503 62.562 63.100 -0.059 0.000 0.781 31 P CB 0.921 32.609 31.700 -0.020 0.000 0.903 32 L N 2.394 123.555 121.223 -0.104 0.000 2.342 32 L HA 0.734 5.075 4.340 0.001 0.000 0.271 32 L C 0.322 177.172 176.870 -0.034 0.000 1.008 32 L CA -1.139 53.630 54.840 -0.118 0.000 0.818 32 L CB 2.150 44.073 42.059 -0.227 0.000 1.296 32 L HN 0.315 nan 8.230 nan 0.000 0.427 33 A N 4.268 127.107 122.820 0.031 0.000 2.271 33 A HA 0.769 5.090 4.320 0.001 0.000 0.317 33 A C -0.808 176.869 177.584 0.156 0.000 1.245 33 A CA -0.380 51.712 52.037 0.091 0.000 0.857 33 A CB 0.393 19.467 19.000 0.122 0.000 1.175 33 A HN 0.629 nan 8.150 nan 0.000 0.512 34 L N 3.798 125.097 121.223 0.127 0.000 2.325 34 L HA 0.714 5.055 4.340 0.001 0.000 0.281 34 L C -0.664 176.316 176.870 0.183 0.000 1.004 34 L CA -0.710 54.177 54.840 0.079 0.000 0.823 34 L CB 1.132 43.178 42.059 -0.023 0.000 1.236 34 L HN 0.876 nan 8.230 nan 0.000 0.415 35 Y N 0.655 120.952 120.300 -0.005 0.000 2.670 35 Y HA 0.656 5.206 4.550 0.001 0.000 0.334 35 Y C -1.118 174.784 175.900 0.004 0.000 1.185 35 Y CA -1.442 56.656 58.100 -0.003 0.000 1.053 35 Y CB 1.447 39.914 38.460 0.011 0.000 1.298 35 Y HN 0.305 nan 8.280 nan 0.000 0.459 36 R N 2.120 122.689 120.500 0.116 0.000 2.294 36 R HA 0.348 4.689 4.340 0.001 0.000 0.319 36 R C -0.821 175.564 176.300 0.141 0.000 0.984 36 R CA -0.767 55.353 56.100 0.034 0.000 0.861 36 R CB 1.707 32.025 30.300 0.030 0.000 1.104 36 R HN 0.789 nan 8.270 nan 0.000 0.451 37 Q N 2.882 122.723 119.800 0.068 0.000 2.396 37 Q HA 0.098 4.439 4.340 0.001 0.000 0.221 37 Q C -1.552 174.481 176.000 0.055 0.000 1.025 37 Q CA -1.643 54.228 55.803 0.114 0.000 0.946 37 Q CB 0.498 29.278 28.738 0.070 0.000 1.224 37 Q HN 0.316 nan 8.270 nan 0.000 0.539 38 P HA -0.172 nan 4.420 nan 0.000 0.220 38 P C 0.215 177.517 177.300 0.002 0.000 1.148 38 P CA 1.287 64.391 63.100 0.007 0.000 0.803 38 P CB 0.071 31.761 31.700 -0.018 0.000 0.782 39 D N -1.600 118.802 120.400 0.002 0.000 2.352 39 D HA 0.042 4.683 4.640 0.001 0.000 0.232 39 D C 1.435 177.735 176.300 -0.001 0.000 1.055 39 D CA 0.696 54.696 54.000 0.000 0.000 0.891 39 D CB -0.925 39.876 40.800 0.001 0.000 0.897 39 D HN 0.241 nan 8.370 nan 0.000 0.529 40 G N -0.568 108.233 108.800 0.001 0.000 2.195 40 G HA2 -0.264 3.697 3.960 0.001 0.000 0.246 40 G HA3 -0.264 3.697 3.960 0.001 0.000 0.246 40 G C 0.195 175.086 174.900 -0.015 0.000 0.984 40 G CA 0.154 45.251 45.100 -0.005 0.000 0.633 40 G HN 0.388 nan 8.290 nan 0.000 0.525 41 V N 1.765 121.668 119.914 -0.018 0.000 2.530 41 V HA 0.459 4.580 4.120 0.001 0.000 0.282 41 V C 1.205 177.254 176.094 -0.075 0.000 1.048 41 V CA -0.561 61.719 62.300 -0.033 0.000 0.997 41 V CB 1.641 33.452 31.823 -0.020 0.000 0.987 41 V HN 0.260 nan 8.190 nan 0.000 0.477 42 V N 4.668 124.532 119.914 -0.084 0.000 2.555 42 V HA 0.546 4.667 4.120 0.001 0.000 0.286 42 V C 0.639 176.615 176.094 -0.197 0.000 1.044 42 V CA 0.074 62.288 62.300 -0.143 0.000 1.026 42 V CB 1.134 32.903 31.823 -0.091 0.000 0.981 42 V HN 1.048 nan 8.190 nan 0.000 0.480 43 A N 4.298 126.866 122.820 -0.421 0.000 2.355 43 A HA 0.914 5.235 4.320 0.001 0.000 0.324 43 A C -0.151 177.253 177.584 -0.301 0.000 1.117 43 A CA -0.384 51.407 52.037 -0.410 0.000 0.785 43 A CB 1.614 20.204 19.000 -0.683 0.000 1.254 43 A HN 1.313 nan 8.150 nan 0.000 0.453 44 A N 2.554 125.342 122.820 -0.053 0.000 2.363 44 A HA 0.648 4.969 4.320 0.001 0.000 0.296 44 A C -0.757 176.951 177.584 0.207 0.000 1.237 44 A CA -0.279 51.792 52.037 0.057 0.000 0.773 44 A CB 0.142 19.188 19.000 0.076 0.000 1.153 44 A HN 0.755 nan 8.150 nan 0.000 0.473 45 L N 1.995 123.341 121.223 0.206 0.000 2.330 45 L HA 0.504 4.845 4.340 0.001 0.000 0.271 45 L C -0.097 176.918 176.870 0.242 0.000 1.013 45 L CA -1.247 53.736 54.840 0.239 0.000 0.816 45 L CB 1.604 43.760 42.059 0.161 0.000 1.287 45 L HN 0.657 nan 8.230 nan 0.000 0.435 46 L N 1.658 123.078 121.223 0.328 0.000 2.540 46 L HA -0.020 4.321 4.340 0.001 0.000 0.276 46 L C 0.421 177.352 176.870 0.102 0.000 1.212 46 L CA 0.539 55.545 54.840 0.275 0.000 0.893 46 L CB 0.042 42.253 42.059 0.252 0.000 1.138 46 L HN 0.503 nan 8.230 nan 0.000 0.491 47 D N 6.009 126.448 120.400 0.066 0.000 3.085 47 D HA 0.237 4.878 4.640 0.001 0.000 0.243 47 D C -0.726 175.604 176.300 0.049 0.000 1.232 47 D CA 0.305 54.328 54.000 0.039 0.000 0.913 47 D CB -0.593 40.219 40.800 0.019 0.000 1.108 47 D HN 0.439 nan 8.370 nan 0.000 0.468 48 I N 0.957 121.562 120.570 0.058 0.000 2.590 48 I HA 0.080 4.250 4.170 0.001 0.000 0.283 48 I C -0.309 175.893 176.117 0.141 0.000 1.154 48 I CA -0.954 60.415 61.300 0.115 0.000 1.067 48 I CB 1.564 39.617 38.000 0.089 0.000 1.243 48 I HN 0.011 nan 8.210 nan 0.000 0.451 49 C N 8.002 127.409 119.300 0.179 0.000 2.634 49 C HA 0.136 4.596 4.460 0.001 0.000 0.418 49 C C -0.726 174.425 174.990 0.267 0.000 1.373 49 C CA -0.711 58.417 59.018 0.182 0.000 1.756 49 C CB 0.468 28.372 27.740 0.273 0.000 2.589 49 C HN 0.609 nan 8.230 nan 0.000 0.602 50 P HA -0.149 nan 4.420 nan 0.000 0.219 50 P C 1.359 178.757 177.300 0.164 0.000 1.146 50 P CA 1.496 64.743 63.100 0.246 0.000 0.808 50 P CB -0.245 31.599 31.700 0.240 0.000 0.779 51 H N -0.033 119.062 119.070 0.042 0.000 2.267 51 H HA 0.103 4.660 4.556 0.001 0.000 0.302 51 H C 0.912 176.033 175.328 -0.345 0.000 1.056 51 H CA 1.247 57.235 56.048 -0.099 0.000 1.269 51 H CB 0.303 30.043 29.762 -0.036 0.000 1.385 51 H HN -0.082 nan 8.280 nan 0.000 0.501 52 R N -1.122 119.055 120.500 -0.538 0.000 2.569 52 R HA 0.080 4.420 4.340 0.001 0.000 0.422 52 R C -0.837 175.221 176.300 -0.403 0.000 0.980 52 R CA 0.060 55.684 56.100 -0.792 0.000 1.164 52 R CB 0.965 30.893 30.300 -0.619 0.000 1.520 52 R HN 0.276 nan 8.270 nan 0.000 0.567 53 F N -1.668 118.349 119.950 0.113 0.000 2.628 53 F HA -0.232 4.295 4.527 0.001 0.000 0.319 53 F C 0.645 176.511 175.800 0.110 0.000 0.645 53 F CA -0.106 57.951 58.000 0.095 0.000 1.499 53 F CB -2.238 36.799 39.000 0.061 0.000 1.900 53 F HN 0.125 nan 8.300 nan 0.000 0.308 54 A N 1.445 124.445 122.820 0.299 0.000 2.492 54 A HA 0.443 4.764 4.320 0.001 0.000 0.236 54 A C -1.721 175.953 177.584 0.150 0.000 1.078 54 A CA -0.454 51.705 52.037 0.204 0.000 0.773 54 A CB -0.299 18.848 19.000 0.245 0.000 1.023 54 A HN 0.057 nan 8.150 nan 0.000 0.504 55 P HA 0.154 nan 4.420 nan 0.000 0.273 55 P C 0.691 178.022 177.300 0.052 0.000 1.319 55 P CA -0.022 63.109 63.100 0.053 0.000 0.885 55 P CB 0.364 32.076 31.700 0.020 0.000 1.015 56 L N 2.536 123.791 121.223 0.053 0.000 2.189 56 L HA -0.231 4.109 4.340 0.001 0.000 0.214 56 L C 2.306 179.183 176.870 0.012 0.000 1.097 56 L CA 2.083 56.949 54.840 0.042 0.000 0.764 56 L CB -1.025 41.034 42.059 0.001 0.000 0.900 56 L HN 0.368 nan 8.230 nan 0.000 0.436 57 S N -1.995 113.711 115.700 0.010 0.000 2.555 57 S HA -0.104 4.366 4.470 0.001 0.000 0.230 57 S C 1.163 175.754 174.600 -0.015 0.000 0.978 57 S CA 0.726 58.924 58.200 -0.003 0.000 0.934 57 S CB -0.198 63.003 63.200 0.003 0.000 0.766 57 S HN 0.357 nan 8.310 nan 0.000 0.533 58 D N 1.703 122.099 120.400 -0.008 0.000 2.339 58 D HA 0.281 4.922 4.640 0.001 0.000 0.217 58 D C 1.032 177.325 176.300 -0.011 0.000 1.050 58 D CA 0.224 54.215 54.000 -0.015 0.000 0.856 58 D CB 0.023 40.812 40.800 -0.019 0.000 0.922 58 D HN 0.523 nan 8.370 nan 0.000 0.518 59 G N 0.501 109.297 108.800 -0.008 0.000 2.557 59 G HA2 0.555 4.516 3.960 0.001 0.000 0.292 59 G HA3 0.555 4.516 3.960 0.001 0.000 0.292 59 G C 0.158 175.037 174.900 -0.036 0.000 1.237 59 G CA -0.551 44.547 45.100 -0.004 0.000 0.978 59 G HN 0.194 nan 8.290 nan 0.000 0.498 60 I N -2.519 118.033 120.570 -0.030 0.000 2.957 60 I HA 0.586 4.757 4.170 0.001 0.000 0.310 60 I C -0.315 175.767 176.117 -0.058 0.000 1.063 60 I CA -1.313 59.959 61.300 -0.047 0.000 1.033 60 I CB 1.932 39.918 38.000 -0.025 0.000 1.230 60 I HN 0.213 nan 8.210 nan 0.000 0.447 61 L N 3.537 124.718 121.223 -0.070 0.000 2.426 61 L HA 0.420 4.761 4.340 0.001 0.000 0.271 61 L C -0.289 176.566 176.870 -0.024 0.000 1.169 61 L CA -0.720 54.086 54.840 -0.057 0.000 0.836 61 L CB 1.278 43.304 42.059 -0.055 0.000 1.112 61 L HN 0.558 nan 8.230 nan 0.000 0.465 62 V N -0.071 119.842 119.914 -0.002 0.000 2.443 62 V HA 0.369 4.489 4.120 0.001 0.000 0.293 62 V C 0.137 176.225 176.094 -0.009 0.000 1.021 62 V CA -1.033 61.267 62.300 0.000 0.000 0.848 62 V CB 1.295 33.128 31.823 0.017 0.000 0.998 62 V HN 0.893 nan 8.190 nan 0.000 0.424 63 N N 3.564 122.235 118.700 -0.048 0.000 2.707 63 N HA -0.257 4.484 4.740 0.001 0.000 0.253 63 N C 1.298 176.633 175.510 -0.291 0.000 0.998 63 N CA 1.482 54.474 53.050 -0.098 0.000 0.751 63 N CB -1.005 37.464 38.487 -0.030 0.000 0.920 63 N HN 1.966 nan 8.380 nan 0.000 0.539 64 G N -1.166 107.495 108.800 -0.231 0.000 2.179 64 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 64 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 64 G C -0.201 174.526 174.900 -0.288 0.000 0.977 64 G CA 0.738 45.672 45.100 -0.277 0.000 0.641 64 G HN 0.768 nan 8.290 nan 0.000 0.533 65 H N -0.837 118.263 119.070 0.051 0.000 2.466 65 H HA 0.587 5.143 4.556 0.001 0.000 0.338 65 H C 0.064 175.405 175.328 0.022 0.000 1.091 65 H CA -1.083 55.009 56.048 0.073 0.000 1.207 65 H CB 1.898 31.693 29.762 0.056 0.000 1.466 65 H HN 0.191 nan 8.280 nan 0.000 0.493 66 L N 2.890 124.178 121.223 0.108 0.000 2.534 66 L HA 0.035 4.375 4.340 0.001 0.000 0.271 66 L C 0.085 177.048 176.870 0.155 0.000 1.178 66 L CA 0.438 55.259 54.840 -0.032 0.000 0.907 66 L CB 0.361 42.266 42.059 -0.257 0.000 1.164 66 L HN 0.672 nan 8.230 nan 0.000 0.482 67 Q N 4.912 124.769 119.800 0.095 0.000 2.271 67 Q HA 0.215 4.556 4.340 0.001 0.000 0.258 67 Q C -0.794 175.303 176.000 0.162 0.000 0.936 67 Q CA -0.714 55.165 55.803 0.126 0.000 0.909 67 Q CB 1.291 30.071 28.738 0.072 0.000 1.253 67 Q HN 0.866 nan 8.270 nan 0.000 0.440 68 C N 6.950 126.401 119.300 0.252 0.000 2.648 68 C HA 0.197 4.657 4.460 0.001 0.000 0.415 68 C C -0.962 174.134 174.990 0.175 0.000 1.366 68 C CA -1.388 57.784 59.018 0.257 0.000 1.756 68 C CB 0.114 28.077 27.740 0.372 0.000 2.549 68 C HN 0.748 nan 8.230 nan 0.000 0.597 69 P HA -0.107 nan 4.420 nan 0.000 0.234 69 P C 0.803 178.166 177.300 0.105 0.000 1.167 69 P CA 1.508 64.658 63.100 0.083 0.000 0.763 69 P CB -0.075 31.644 31.700 0.033 0.000 0.835 70 Y N 0.217 120.485 120.300 -0.053 0.000 2.333 70 Y HA 0.012 4.562 4.550 0.001 0.000 0.287 70 Y C 1.284 176.890 175.900 -0.491 0.000 1.149 70 Y CA 0.558 58.491 58.100 -0.279 0.000 1.193 70 Y CB 0.398 38.705 38.460 -0.255 0.000 1.175 70 Y HN 0.012 nan 8.280 nan 0.000 0.518 71 H N -1.399 117.796 119.070 0.207 0.000 2.885 71 H HA 0.332 4.888 4.556 0.001 0.000 0.254 71 H C 0.803 176.275 175.328 0.240 0.000 1.185 71 H CA 0.372 56.506 56.048 0.145 0.000 1.029 71 H CB 1.128 30.843 29.762 -0.078 0.000 1.743 71 H HN 0.472 nan 8.280 nan 0.000 0.632 72 G N 0.915 109.857 108.800 0.237 0.000 2.141 72 G HA2 -0.274 3.687 3.960 0.001 0.000 0.242 72 G HA3 -0.274 3.687 3.960 0.001 0.000 0.242 72 G C 0.130 175.071 174.900 0.070 0.000 0.982 72 G CA -0.214 44.970 45.100 0.140 0.000 0.662 72 G HN 0.296 nan 8.290 nan 0.000 0.527 73 L N 0.418 121.681 121.223 0.066 0.000 2.514 73 L HA 0.285 4.626 4.340 0.001 0.000 0.280 73 L C 0.746 177.445 176.870 -0.285 0.000 1.223 73 L CA 0.782 55.527 54.840 -0.159 0.000 0.864 73 L CB 0.347 42.322 42.059 -0.140 0.000 1.118 73 L HN 0.329 nan 8.230 nan 0.000 0.494 74 E N 2.441 122.357 120.200 -0.474 0.000 2.238 74 E HA 0.577 4.927 4.350 0.001 0.000 0.267 74 E C -1.500 174.738 176.600 -0.603 0.000 0.887 74 E CA -0.574 55.632 56.400 -0.323 0.000 0.769 74 E CB 2.151 31.809 29.700 -0.070 0.000 1.187 74 E HN 0.204 nan 8.360 nan 0.000 0.416 75 F N 0.997 120.997 119.950 0.083 0.000 2.577 75 F HA 0.255 4.783 4.527 0.001 0.000 0.318 75 F C 0.145 176.041 175.800 0.159 0.000 1.065 75 F CA -1.041 57.013 58.000 0.091 0.000 0.929 75 F CB 1.438 40.512 39.000 0.123 0.000 1.237 75 F HN 0.401 nan 8.300 nan 0.000 0.468 76 D N -0.104 120.488 120.400 0.321 0.000 2.478 76 D HA 0.351 4.991 4.640 0.001 0.000 0.263 76 D C 1.300 177.797 176.300 0.328 0.000 1.153 76 D CA -0.608 53.603 54.000 0.351 0.000 1.038 76 D CB 0.593 41.540 40.800 0.245 0.000 1.120 76 D HN 0.607 nan 8.370 nan 0.000 0.564 77 G N -1.330 107.628 108.800 0.264 0.000 2.498 77 G HA2 -0.044 3.916 3.960 0.001 0.000 0.219 77 G HA3 -0.044 3.916 3.960 0.001 0.000 0.219 77 G C 1.199 176.174 174.900 0.126 0.000 1.119 77 G CA 0.471 45.668 45.100 0.162 0.000 0.766 77 G HN 0.632 nan 8.290 nan 0.000 0.552 78 G N -0.943 107.938 108.800 0.136 0.000 3.042 78 G HA2 0.385 4.346 3.960 0.001 0.000 0.212 78 G HA3 0.385 4.346 3.960 0.001 0.000 0.212 78 G C 1.228 176.195 174.900 0.112 0.000 1.166 78 G CA 0.447 45.608 45.100 0.103 0.000 0.767 78 G HN 1.293 nan 8.290 nan 0.000 0.546 79 G N -0.764 108.136 108.800 0.167 0.000 2.176 79 G HA2 -0.290 3.671 3.960 0.001 0.000 0.253 79 G HA3 -0.290 3.671 3.960 0.001 0.000 0.253 79 G C 0.332 175.382 174.900 0.251 0.000 0.979 79 G CA 0.381 45.584 45.100 0.172 0.000 0.641 79 G HN 0.715 nan 8.290 nan 0.000 0.530 80 Q N 0.126 120.051 119.800 0.208 0.000 2.337 80 Q HA 0.414 4.755 4.340 0.001 0.000 0.270 80 Q C 0.739 176.862 176.000 0.205 0.000 1.002 80 Q CA -0.105 55.800 55.803 0.171 0.000 0.888 80 Q CB 0.588 29.381 28.738 0.092 0.000 1.222 80 Q HN 0.557 nan 8.270 nan 0.000 0.400 81 C N 5.124 124.502 119.300 0.131 0.000 2.482 81 C HA 0.328 4.789 4.460 0.001 0.000 0.378 81 C C 1.326 176.222 174.990 -0.155 0.000 1.284 81 C CA -0.195 58.747 59.018 -0.126 0.000 1.826 81 C CB -0.894 26.757 27.740 -0.148 0.000 2.473 81 C HN 0.802 nan 8.230 nan 0.000 0.562 82 V N 2.579 122.353 119.914 -0.234 0.000 3.605 82 V HA 0.377 4.497 4.120 0.001 0.000 0.284 82 V C 0.213 176.235 176.094 -0.120 0.000 1.386 82 V CA 0.549 62.726 62.300 -0.205 0.000 1.053 82 V CB -1.007 30.585 31.823 -0.385 0.000 0.857 82 V HN 0.926 nan 8.190 nan 0.000 0.436 83 H N 1.243 120.144 119.070 -0.281 0.000 3.026 83 H HA 0.656 5.213 4.556 0.001 0.000 0.352 83 H C -1.447 173.741 175.328 -0.233 0.000 1.090 83 H CA -0.422 55.494 56.048 -0.220 0.000 1.268 83 H CB 1.652 31.303 29.762 -0.185 0.000 1.816 83 H HN 0.265 nan 8.280 nan 0.000 0.518 84 N N 5.346 123.647 118.700 -0.664 0.000 2.524 84 N HA 0.300 5.041 4.740 0.001 0.000 0.261 84 N C -2.348 172.721 175.510 -0.736 0.000 0.998 84 N CA -2.421 50.321 53.050 -0.514 0.000 0.915 84 N CB 2.090 40.399 38.487 -0.298 0.000 1.187 84 N HN 0.354 nan 8.380 nan 0.000 0.507 85 P HA -0.010 nan 4.420 nan 0.000 0.234 85 P C -0.538 176.398 177.300 -0.607 0.000 1.167 85 P CA 1.011 63.703 63.100 -0.681 0.000 0.763 85 P CB -0.044 31.258 31.700 -0.663 0.000 0.835 86 H N -0.666 118.285 119.070 -0.198 0.000 2.458 86 H HA 0.413 4.970 4.556 0.001 0.000 0.330 86 H C 1.558 176.807 175.328 -0.132 0.000 1.111 86 H CA 0.081 56.041 56.048 -0.148 0.000 1.245 86 H CB 0.998 30.655 29.762 -0.175 0.000 1.456 86 H HN 0.079 nan 8.280 nan 0.000 0.488 87 G N 3.376 112.184 108.800 0.013 0.000 2.651 87 G HA2 -0.459 3.501 3.960 0.001 0.000 0.315 87 G HA3 -0.459 3.501 3.960 0.001 0.000 0.315 87 G C 1.077 175.951 174.900 -0.043 0.000 1.258 87 G CA 0.870 45.960 45.100 -0.017 0.000 1.002 87 G HN 0.753 nan 8.290 nan 0.000 0.551 88 N N 2.365 121.037 118.700 -0.045 0.000 2.521 88 N HA 0.337 5.077 4.740 0.001 0.000 0.188 88 N C 1.818 177.285 175.510 -0.073 0.000 1.146 88 N CA 1.632 54.652 53.050 -0.049 0.000 0.893 88 N CB -0.407 38.056 38.487 -0.039 0.000 0.975 88 N HN 2.369 nan 8.380 nan 0.000 0.451 89 G N -1.117 107.621 108.800 -0.103 0.000 2.168 89 G HA2 -0.240 3.721 3.960 0.001 0.000 0.257 89 G HA3 -0.240 3.721 3.960 0.001 0.000 0.257 89 G C 0.280 175.096 174.900 -0.140 0.000 0.997 89 G CA 0.336 45.336 45.100 -0.167 0.000 0.708 89 G HN 0.862 nan 8.290 nan 0.000 0.520 90 A N -0.320 122.442 122.820 -0.096 0.000 2.462 90 A HA 0.665 4.986 4.320 0.001 0.000 0.243 90 A C 0.899 178.433 177.584 -0.083 0.000 1.076 90 A CA 0.307 52.299 52.037 -0.075 0.000 0.773 90 A CB 0.252 19.221 19.000 -0.052 0.000 1.010 90 A HN 0.569 nan 8.150 nan 0.000 0.493 91 R N 2.422 122.882 120.500 -0.068 0.000 2.587 91 R HA 0.283 4.624 4.340 0.001 0.000 0.283 91 R C -2.541 173.742 176.300 -0.029 0.000 1.472 91 R CA -1.264 54.799 56.100 -0.062 0.000 1.578 91 R CB 0.667 30.922 30.300 -0.075 0.000 1.130 91 R HN 0.640 nan 8.270 nan 0.000 0.602 92 P HA 0.105 nan 4.420 nan 0.000 0.274 92 P C 0.514 177.824 177.300 0.016 0.000 1.246 92 P CA -0.242 62.857 63.100 -0.002 0.000 0.795 92 P CB 1.045 32.743 31.700 -0.002 0.000 1.006 93 A N 1.720 124.553 122.820 0.021 0.000 1.986 93 A HA -0.197 4.124 4.320 0.001 0.000 0.220 93 A C 2.149 179.764 177.584 0.051 0.000 1.171 93 A CA 2.197 54.254 52.037 0.034 0.000 0.640 93 A CB -1.671 17.345 19.000 0.026 0.000 0.811 93 A HN 0.694 nan 8.150 nan 0.000 0.451 94 S N -0.362 115.366 115.700 0.047 0.000 2.465 94 S HA -0.040 4.431 4.470 0.001 0.000 0.241 94 S C 1.391 176.048 174.600 0.094 0.000 1.000 94 S CA 1.356 59.594 58.200 0.063 0.000 0.964 94 S CB -0.526 62.703 63.200 0.050 0.000 0.763 94 S HN 0.495 nan 8.310 nan 0.000 0.512 95 L N 0.610 121.893 121.223 0.099 0.000 2.607 95 L HA 0.260 4.600 4.340 0.001 0.000 0.228 95 L C 0.008 177.044 176.870 0.276 0.000 1.123 95 L CA -0.321 54.613 54.840 0.156 0.000 0.890 95 L CB -0.408 41.696 42.059 0.076 0.000 1.103 95 L HN 0.190 nan 8.230 nan 0.000 0.468 96 N N 0.432 119.254 118.700 0.205 0.000 2.530 96 N HA 0.136 4.877 4.740 0.001 0.000 0.273 96 N C -0.433 175.183 175.510 0.176 0.000 1.173 96 N CA 0.061 53.249 53.050 0.230 0.000 0.967 96 N CB 2.146 40.712 38.487 0.131 0.000 1.109 96 N HN -0.220 nan 8.380 nan 0.000 0.453 97 V N 1.817 121.798 119.914 0.110 0.000 2.612 97 V HA 0.323 4.444 4.120 0.001 0.000 0.301 97 V C 0.398 176.479 176.094 -0.020 0.000 1.046 97 V CA -0.975 61.296 62.300 -0.048 0.000 0.946 97 V CB 1.301 32.910 31.823 -0.357 0.000 1.003 97 V HN 0.649 nan 8.190 nan 0.000 0.459 98 R N 3.450 123.929 120.500 -0.035 0.000 2.538 98 R HA 0.207 4.548 4.340 0.001 0.000 0.282 98 R C -0.172 176.083 176.300 -0.074 0.000 1.009 98 R CA 0.440 56.477 56.100 -0.105 0.000 1.063 98 R CB 0.421 30.608 30.300 -0.188 0.000 0.945 98 R HN 0.783 nan 8.270 nan 0.000 0.414 99 S N 3.774 119.414 115.700 -0.101 0.000 2.501 99 S HA 0.506 4.977 4.470 0.001 0.000 0.301 99 S C -1.074 173.472 174.600 -0.089 0.000 1.096 99 S CA -0.699 57.509 58.200 0.013 0.000 1.063 99 S CB 0.593 63.826 63.200 0.055 0.000 1.042 99 S HN 0.442 nan 8.310 nan 0.000 0.494 100 F N 3.639 123.620 119.950 0.051 0.000 2.422 100 F HA 0.458 4.986 4.527 0.001 0.000 0.333 100 F C -1.902 173.957 175.800 0.098 0.000 1.095 100 F CA -2.163 55.882 58.000 0.075 0.000 1.038 100 F CB 1.151 40.197 39.000 0.077 0.000 1.156 100 F HN 0.393 nan 8.300 nan 0.000 0.483 101 P HA 0.078 nan 4.420 nan 0.000 0.264 101 P C -1.071 176.482 177.300 0.422 0.000 1.193 101 P CA 0.116 63.375 63.100 0.265 0.000 0.763 101 P CB 0.910 32.691 31.700 0.136 0.000 0.810 102 V N 4.975 125.116 119.914 0.378 0.000 2.668 102 V HA 0.495 4.616 4.120 0.001 0.000 0.304 102 V C -1.290 174.949 176.094 0.242 0.000 1.071 102 V CA -0.664 61.839 62.300 0.338 0.000 0.894 102 V CB 2.325 34.256 31.823 0.181 0.000 1.008 102 V HN 0.173 nan 8.190 nan 0.000 0.425 103 V N 5.586 125.630 119.914 0.216 0.000 2.588 103 V HA 0.533 4.654 4.120 0.001 0.000 0.304 103 V C -0.214 175.938 176.094 0.097 0.000 1.042 103 V CA -0.617 61.721 62.300 0.063 0.000 0.877 103 V CB 1.871 33.608 31.823 -0.144 0.000 0.996 103 V HN 0.987 nan 8.190 nan 0.000 0.425 104 E N 4.648 124.875 120.200 0.045 0.000 2.167 104 E HA 0.645 4.996 4.350 0.001 0.000 0.284 104 E C -0.397 176.228 176.600 0.042 0.000 1.016 104 E CA -0.538 55.883 56.400 0.035 0.000 0.817 104 E CB 0.933 30.630 29.700 -0.005 0.000 1.080 104 E HN 0.644 nan 8.360 nan 0.000 0.397 105 R N 3.793 124.350 120.500 0.095 0.000 2.579 105 R HA 0.110 4.451 4.340 0.001 0.000 0.260 105 R C -1.268 175.118 176.300 0.145 0.000 1.103 105 R CA -0.359 55.793 56.100 0.086 0.000 0.942 105 R CB 0.894 31.211 30.300 0.029 0.000 1.251 105 R HN 0.562 nan 8.270 nan 0.000 0.450 106 D N 2.873 123.332 120.400 0.097 0.000 2.772 106 D HA -0.242 4.399 4.640 0.001 0.000 0.233 106 D C 0.158 176.490 176.300 0.054 0.000 1.143 106 D CA 1.583 55.651 54.000 0.113 0.000 0.700 106 D CB -1.142 39.793 40.800 0.225 0.000 1.076 106 D HN 1.082 nan 8.370 nan 0.000 0.430 107 A N -1.455 121.371 122.820 0.009 0.000 2.822 107 A HA -0.197 4.123 4.320 0.001 0.000 0.287 107 A C 0.234 177.745 177.584 -0.122 0.000 1.479 107 A CA 1.459 53.470 52.037 -0.044 0.000 0.779 107 A CB -1.719 17.260 19.000 -0.033 0.000 1.022 107 A HN 0.510 nan 8.150 nan 0.000 0.532 108 L N -0.808 120.324 121.223 -0.151 0.000 2.371 108 L HA 0.660 5.001 4.340 0.001 0.000 0.262 108 L C -0.046 176.618 176.870 -0.343 0.000 1.006 108 L CA -1.163 53.449 54.840 -0.381 0.000 0.818 108 L CB 1.814 43.469 42.059 -0.674 0.000 1.354 108 L HN 0.197 nan 8.230 nan 0.000 0.415 109 I N 1.125 121.424 120.570 -0.452 0.000 2.306 109 I HA 0.194 4.365 4.170 0.001 0.000 0.288 109 I C -0.830 175.093 176.117 -0.324 0.000 1.036 109 I CA -0.363 60.771 61.300 -0.276 0.000 1.221 109 I CB 0.436 38.306 38.000 -0.218 0.000 1.385 109 I HN 0.497 nan 8.210 nan 0.000 0.472 110 W N 6.932 128.200 121.300 -0.053 0.000 2.376 110 W HA 0.580 5.241 4.660 0.001 0.000 0.322 110 W C 0.128 176.842 176.519 0.324 0.000 1.160 110 W CA -0.279 57.126 57.345 0.099 0.000 1.218 110 W CB 1.300 30.768 29.460 0.013 0.000 1.205 110 W HN 0.184 nan 8.180 nan 0.000 0.559 111 I N 2.471 123.430 120.570 0.648 0.000 2.730 111 I HA 0.234 4.404 4.170 0.001 0.000 0.298 111 I C -1.140 175.253 176.117 0.459 0.000 1.089 111 I CA -1.118 60.490 61.300 0.513 0.000 1.041 111 I CB 2.435 40.547 38.000 0.187 0.000 1.235 111 I HN 0.482 nan 8.210 nan 0.000 0.423 112 W N 8.374 129.672 121.300 -0.002 0.000 2.299 112 W HA 0.386 5.047 4.660 0.001 0.000 0.319 112 W C -2.308 174.236 176.519 0.040 0.000 1.008 112 W CA -1.924 55.249 57.345 -0.287 0.000 1.384 112 W CB 1.801 30.746 29.460 -0.858 0.000 1.220 112 W HN 0.281 nan 8.180 nan 0.000 0.402 113 P HA 0.121 nan 4.420 nan 0.000 0.255 113 P C 0.734 178.095 177.300 0.103 0.000 1.248 113 P CA 0.521 63.699 63.100 0.129 0.000 0.807 113 P CB 0.903 32.535 31.700 -0.114 0.000 1.150 114 G N -0.151 108.570 108.800 -0.132 0.000 2.890 114 G HA2 0.147 4.107 3.960 0.001 0.000 0.189 114 G HA3 0.147 4.107 3.960 0.001 0.000 0.189 114 G C -0.890 174.192 174.900 0.303 0.000 1.342 114 G CA -0.231 44.849 45.100 -0.034 0.000 1.026 114 G HN -0.046 nan 8.290 nan 0.000 0.579 115 D N 1.118 121.733 120.400 0.358 0.000 2.389 115 D HA 0.114 4.754 4.640 0.001 0.000 0.263 115 D C -0.994 175.467 176.300 0.269 0.000 1.255 115 D CA -1.641 52.520 54.000 0.270 0.000 0.914 115 D CB 1.512 42.430 40.800 0.197 0.000 1.116 115 D HN -0.049 nan 8.370 nan 0.000 0.502 116 P HA -0.086 nan 4.420 nan 0.000 0.223 116 P C 1.012 178.187 177.300 -0.207 0.000 1.151 116 P CA 0.561 63.605 63.100 -0.094 0.000 0.787 116 P CB 0.148 31.805 31.700 -0.071 0.000 0.788 117 A N 0.027 122.778 122.820 -0.114 0.000 2.070 117 A HA -0.089 4.232 4.320 0.001 0.000 0.220 117 A C 2.162 179.637 177.584 -0.180 0.000 1.159 117 A CA 1.130 53.096 52.037 -0.117 0.000 0.656 117 A CB -1.324 17.644 19.000 -0.053 0.000 0.800 117 A HN 0.202 nan 8.150 nan 0.000 0.453 118 L N -1.085 119.991 121.223 -0.244 0.000 2.585 118 L HA 0.222 4.562 4.340 0.001 0.000 0.226 118 L C 1.194 177.598 176.870 -0.777 0.000 1.113 118 L CA -0.033 54.645 54.840 -0.271 0.000 0.876 118 L CB -0.056 42.023 42.059 0.034 0.000 1.072 118 L HN 0.327 nan 8.230 nan 0.000 0.468 119 A N 0.861 122.929 122.820 -1.253 0.000 2.444 119 A HA 0.144 4.465 4.320 0.001 0.000 0.287 119 A C -0.571 176.666 177.584 -0.579 0.000 1.195 119 A CA 0.080 51.038 52.037 -1.799 0.000 0.858 119 A CB -0.273 17.751 19.000 -1.627 0.000 1.117 119 A HN 0.148 nan 8.150 nan 0.000 0.521 120 D N 3.756 124.020 120.400 -0.227 0.000 2.440 120 D HA 0.457 5.097 4.640 0.001 0.000 0.239 120 D C -2.036 174.415 176.300 0.252 0.000 1.084 120 D CA -2.059 51.976 54.000 0.059 0.000 0.843 120 D CB 1.702 42.503 40.800 0.001 0.000 1.097 120 D HN 0.146 nan 8.370 nan 0.000 0.531 121 P HA 0.061 nan 4.420 nan 0.000 0.226 121 P C 1.332 178.450 177.300 -0.304 0.000 1.153 121 P CA 0.496 63.446 63.100 -0.250 0.000 0.777 121 P CB 0.334 31.912 31.700 -0.202 0.000 0.794 122 G N 0.252 108.966 108.800 -0.144 0.000 2.509 122 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 122 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 122 G C 1.417 176.231 174.900 -0.144 0.000 1.124 122 G CA 0.667 45.684 45.100 -0.138 0.000 0.776 122 G HN 0.353 nan 8.290 nan 0.000 0.547 123 A N -0.120 122.644 122.820 -0.093 0.000 2.218 123 A HA 0.442 4.762 4.320 0.001 0.000 0.209 123 A C 0.947 178.413 177.584 -0.196 0.000 1.168 123 A CA -0.420 51.596 52.037 -0.034 0.000 0.804 123 A CB -0.070 19.041 19.000 0.186 0.000 0.834 123 A HN 0.295 nan 8.150 nan 0.000 0.482 124 I N 2.054 122.287 120.570 -0.561 0.000 2.741 124 I HA 0.046 4.216 4.170 0.001 0.000 0.288 124 I C -1.962 173.785 176.117 -0.616 0.000 1.192 124 I CA -1.320 59.409 61.300 -0.951 0.000 1.426 124 I CB 0.552 37.746 38.000 -1.343 0.000 1.367 124 I HN 0.112 nan 8.210 nan 0.000 0.563 125 P HA -0.085 nan 4.420 nan 0.000 0.266 125 P C -0.696 176.561 177.300 -0.071 0.000 1.193 125 P CA -0.042 62.938 63.100 -0.200 0.000 0.770 125 P CB 0.344 32.097 31.700 0.090 0.000 0.836 126 D N 2.119 122.442 120.400 -0.128 0.000 2.393 126 D HA 0.113 4.754 4.640 0.001 0.000 0.232 126 D C -0.797 175.389 176.300 -0.190 0.000 1.192 126 D CA -0.127 53.805 54.000 -0.113 0.000 0.882 126 D CB -0.550 40.162 40.800 -0.148 0.000 1.038 126 D HN 0.162 nan 8.370 nan 0.000 0.499 127 F N 1.928 121.892 119.950 0.022 0.000 2.963 127 F HA 0.320 4.847 4.527 0.001 0.000 0.321 127 F C 1.846 177.655 175.800 0.014 0.000 1.234 127 F CA -0.661 57.368 58.000 0.049 0.000 1.296 127 F CB 1.140 40.218 39.000 0.130 0.000 0.981 127 F HN 0.502 nan 8.300 nan 0.000 0.507 128 G N -0.245 108.593 108.800 0.063 0.000 2.443 128 G HA2 -0.281 3.680 3.960 0.001 0.000 0.219 128 G HA3 -0.281 3.680 3.960 0.001 0.000 0.219 128 G C 1.845 176.772 174.900 0.047 0.000 1.131 128 G CA 1.016 46.148 45.100 0.052 0.000 0.775 128 G HN 0.654 nan 8.290 nan 0.000 0.547 129 C N 0.084 119.375 119.300 -0.015 0.000 2.397 129 C HA 0.056 4.517 4.460 0.001 0.000 0.286 129 C C 2.562 177.527 174.990 -0.042 0.000 1.308 129 C CA 0.563 59.508 59.018 -0.122 0.000 1.805 129 C CB -1.174 26.284 27.740 -0.470 0.000 1.952 129 C HN 0.424 nan 8.230 nan 0.000 0.518 130 R N 0.943 121.461 120.500 0.029 0.000 2.235 130 R HA 0.046 4.386 4.340 0.001 0.000 0.213 130 R C 1.730 178.061 176.300 0.051 0.000 1.059 130 R CA 1.561 57.687 56.100 0.044 0.000 0.997 130 R CB 0.011 30.356 30.300 0.075 0.000 0.884 130 R HN 0.740 nan 8.270 nan 0.000 0.462 131 V N -3.456 116.497 119.914 0.064 0.000 3.330 131 V HA 0.193 4.313 4.120 0.001 0.000 0.309 131 V C -0.154 175.983 176.094 0.071 0.000 1.481 131 V CA -0.626 61.708 62.300 0.056 0.000 1.068 131 V CB 0.491 32.339 31.823 0.041 0.000 0.935 131 V HN -0.122 nan 8.190 nan 0.000 0.453 132 D N 3.650 124.119 120.400 0.115 0.000 2.371 132 D HA 0.255 4.896 4.640 0.001 0.000 0.256 132 D C -1.282 175.099 176.300 0.134 0.000 1.193 132 D CA -1.751 52.340 54.000 0.152 0.000 0.881 132 D CB 2.139 43.117 40.800 0.297 0.000 1.143 132 D HN 0.239 nan 8.370 nan 0.000 0.473 133 P HA 0.045 nan 4.420 nan 0.000 0.241 133 P C 0.706 177.996 177.300 -0.016 0.000 1.191 133 P CA 0.162 63.279 63.100 0.029 0.000 0.771 133 P CB 0.241 31.948 31.700 0.011 0.000 0.929 134 A N -1.357 121.433 122.820 -0.051 0.000 2.216 134 A HA -0.048 4.273 4.320 0.001 0.000 0.214 134 A C 0.259 177.610 177.584 -0.389 0.000 1.160 134 A CA 0.774 52.682 52.037 -0.215 0.000 0.725 134 A CB -0.928 17.906 19.000 -0.277 0.000 0.784 134 A HN 0.151 nan 8.150 nan 0.000 0.472 135 Y N -1.608 118.668 120.300 -0.041 0.000 2.446 135 Y HA 0.601 5.152 4.550 0.001 0.000 0.345 135 Y C 0.225 176.079 175.900 -0.078 0.000 0.984 135 Y CA -1.361 56.697 58.100 -0.070 0.000 1.058 135 Y CB 1.208 39.648 38.460 -0.033 0.000 1.220 135 Y HN 0.076 nan 8.280 nan 0.000 0.455 136 R N 1.407 121.933 120.500 0.044 0.000 2.202 136 R HA 0.467 4.808 4.340 0.001 0.000 0.334 136 R C -1.294 175.002 176.300 -0.007 0.000 1.036 136 R CA -0.307 55.783 56.100 -0.016 0.000 0.878 136 R CB 0.179 30.422 30.300 -0.095 0.000 1.067 136 R HN 0.662 nan 8.270 nan 0.000 0.457 137 T N 4.897 119.453 114.554 0.004 0.000 2.792 137 T HA 0.560 4.910 4.350 0.001 0.000 0.280 137 T C -0.738 173.953 174.700 -0.015 0.000 0.990 137 T CA -0.484 61.614 62.100 -0.004 0.000 0.960 137 T CB 1.052 69.924 68.868 0.007 0.000 0.939 137 T HN 0.491 nan 8.240 nan 0.000 0.439 138 V N 0.437 120.341 119.914 -0.017 0.000 3.160 138 V HA 1.119 5.240 4.120 0.001 0.000 0.310 138 V C -0.059 176.017 176.094 -0.030 0.000 1.181 138 V CA -0.398 61.891 62.300 -0.018 0.000 1.047 138 V CB 1.688 33.513 31.823 0.003 0.000 1.068 138 V HN 1.109 nan 8.190 nan 0.000 0.441 139 G N -0.654 108.098 108.800 -0.080 0.000 2.393 139 G HA2 0.843 4.804 3.960 0.001 0.000 0.264 139 G HA3 0.843 4.804 3.960 0.001 0.000 0.264 139 G C -0.291 174.330 174.900 -0.465 0.000 1.221 139 G CA 0.245 45.200 45.100 -0.243 0.000 0.912 139 G HN 2.182 nan 8.290 nan 0.000 0.483 140 G N -1.983 106.167 108.800 -1.083 0.000 2.428 140 G HA2 0.617 4.578 3.960 0.001 0.000 0.305 140 G HA3 0.617 4.578 3.960 0.001 0.000 0.305 140 G C -2.270 172.197 174.900 -0.722 0.000 1.260 140 G CA 0.150 44.805 45.100 -0.742 0.000 0.853 140 G HN 1.726 nan 8.290 nan 0.000 0.480 141 Y N 0.008 120.127 120.300 -0.301 0.000 2.477 141 Y HA 0.721 5.272 4.550 0.001 0.000 0.347 141 Y C -0.008 175.833 175.900 -0.098 0.000 0.981 141 Y CA -0.072 57.919 58.100 -0.181 0.000 1.033 141 Y CB 2.157 40.512 38.460 -0.175 0.000 1.245 141 Y HN 1.108 nan 8.280 nan 0.000 0.455 142 G N 3.788 111.832 108.800 -1.261 0.000 2.690 142 G HA2 0.333 4.294 3.960 0.001 0.000 0.293 142 G HA3 0.333 4.294 3.960 0.001 0.000 0.293 142 G C -2.454 171.707 174.900 -1.232 0.000 1.399 142 G CA -0.770 43.476 45.100 -1.423 0.000 0.890 142 G HN 0.821 nan 8.290 nan 0.000 0.485 143 H N 0.080 118.647 119.070 -0.838 0.000 2.538 143 H HA 0.691 5.248 4.556 0.001 0.000 0.353 143 H C -1.335 173.881 175.328 -0.187 0.000 1.109 143 H CA -0.475 55.363 56.048 -0.350 0.000 1.192 143 H CB 2.166 31.859 29.762 -0.115 0.000 1.555 143 H HN 0.308 nan 8.280 nan 0.000 0.518 144 V N 4.049 123.667 119.914 -0.493 0.000 2.709 144 V HA 0.096 4.216 4.120 0.001 0.000 0.308 144 V C -0.185 175.726 176.094 -0.305 0.000 1.062 144 V CA -0.992 61.191 62.300 -0.195 0.000 0.901 144 V CB 2.030 33.878 31.823 0.043 0.000 1.003 144 V HN 0.765 nan 8.190 nan 0.000 0.425 145 D N 3.111 123.459 120.400 -0.086 0.000 2.994 145 D HA 0.306 4.947 4.640 0.001 0.000 0.240 145 D C -0.039 176.255 176.300 -0.011 0.000 1.195 145 D CA 0.294 54.276 54.000 -0.029 0.000 0.957 145 D CB 0.516 41.348 40.800 0.053 0.000 1.105 145 D HN 0.791 nan 8.370 nan 0.000 0.477 146 C N -0.835 118.448 119.300 -0.029 0.000 3.090 146 C HA 0.497 4.957 4.460 0.001 0.000 0.305 146 C C 0.246 175.249 174.990 0.023 0.000 1.292 146 C CA -1.297 57.725 59.018 0.006 0.000 1.482 146 C CB 1.663 29.412 27.740 0.015 0.000 1.897 146 C HN 0.296 nan 8.230 nan 0.000 0.469 147 N N 0.698 119.424 118.700 0.043 0.000 2.407 147 N HA -0.024 4.717 4.740 0.001 0.000 0.250 147 N C 0.883 176.452 175.510 0.097 0.000 1.236 147 N CA 0.573 53.681 53.050 0.097 0.000 0.879 147 N CB 0.519 39.032 38.487 0.042 0.000 1.088 147 N HN 0.981 nan 8.380 nan 0.000 0.450 148 Y N 2.746 123.069 120.300 0.038 0.000 2.352 148 Y HA 0.015 4.566 4.550 0.001 0.000 0.292 148 Y C 1.712 177.639 175.900 0.045 0.000 1.136 148 Y CA 0.793 58.916 58.100 0.039 0.000 1.227 148 Y CB -0.031 38.479 38.460 0.083 0.000 0.991 148 Y HN 0.433 nan 8.280 nan 0.000 0.545 149 K N 0.916 120.957 120.400 -0.598 0.000 2.211 149 K HA -0.042 4.279 4.320 0.001 0.000 0.203 149 K C 1.832 178.299 176.600 -0.222 0.000 1.050 149 K CA 1.290 57.252 56.287 -0.542 0.000 0.945 149 K CB -0.174 32.003 32.500 -0.539 0.000 0.732 149 K HN 0.444 nan 8.250 nan 0.000 0.451 150 L N 0.604 121.744 121.223 -0.137 0.000 2.141 150 L HA -0.149 4.192 4.340 0.001 0.000 0.209 150 L C 2.136 178.975 176.870 -0.052 0.000 1.094 150 L CA 0.975 55.770 54.840 -0.075 0.000 0.763 150 L CB -0.303 41.732 42.059 -0.041 0.000 0.908 150 L HN 0.159 nan 8.230 nan 0.000 0.437 151 L N -1.400 119.801 121.223 -0.037 0.000 2.209 151 L HA -0.076 4.265 4.340 0.001 0.000 0.207 151 L C 2.468 179.311 176.870 -0.044 0.000 1.094 151 L CA 0.196 55.016 54.840 -0.033 0.000 0.790 151 L CB -0.310 41.724 42.059 -0.043 0.000 0.932 151 L HN 0.018 nan 8.230 nan 0.000 0.447 152 V N -0.063 119.837 119.914 -0.024 0.000 2.287 152 V HA -0.319 3.802 4.120 0.001 0.000 0.248 152 V C 2.140 178.205 176.094 -0.048 0.000 1.053 152 V CA 1.974 64.276 62.300 0.004 0.000 1.027 152 V CB -0.553 31.287 31.823 0.028 0.000 0.646 152 V HN 0.417 nan 8.190 nan 0.000 0.447 153 D N 0.143 120.496 120.400 -0.079 0.000 2.106 153 D HA -0.216 4.425 4.640 0.001 0.000 0.191 153 D C 2.145 178.411 176.300 -0.057 0.000 0.997 153 D CA 1.767 55.719 54.000 -0.080 0.000 0.834 153 D CB -0.646 40.106 40.800 -0.080 0.000 0.956 153 D HN 0.532 nan 8.370 nan 0.000 0.448 154 N N 0.401 119.073 118.700 -0.047 0.000 2.104 154 N HA -0.144 4.596 4.740 0.001 0.000 0.190 154 N C 2.105 177.591 175.510 -0.041 0.000 1.024 154 N CA 0.671 53.697 53.050 -0.039 0.000 0.853 154 N CB -0.171 38.299 38.487 -0.030 0.000 1.008 154 N HN 0.161 nan 8.380 nan 0.000 0.424 155 L N 0.501 121.701 121.223 -0.039 0.000 2.093 155 L HA -0.052 4.289 4.340 0.001 0.000 0.208 155 L C 2.248 179.106 176.870 -0.019 0.000 1.085 155 L CA 0.693 55.507 54.840 -0.043 0.000 0.755 155 L CB -0.163 41.883 42.059 -0.022 0.000 0.904 155 L HN 0.236 nan 8.230 nan 0.000 0.435 156 M N -0.937 118.655 119.600 -0.014 0.000 2.630 156 M HA -0.092 4.388 4.480 0.001 0.000 0.254 156 M C 1.265 177.552 176.300 -0.022 0.000 1.092 156 M CA 0.861 56.153 55.300 -0.014 0.000 1.087 156 M CB -1.057 31.507 32.600 -0.061 0.000 1.453 156 M HN 0.238 nan 8.290 nan 0.000 0.509 157 D N 0.836 121.219 120.400 -0.028 0.000 2.435 157 D HA 0.243 4.884 4.640 0.001 0.000 0.257 157 D C 0.394 176.684 176.300 -0.017 0.000 1.290 157 D CA 0.885 54.870 54.000 -0.025 0.000 0.994 157 D CB 0.564 41.345 40.800 -0.032 0.000 1.014 157 D HN 0.113 nan 8.370 nan 0.000 0.378 179 R N 1.215 121.729 120.500 0.025 0.000 2.527 179 R HA 0.618 4.959 4.340 0.001 0.000 0.243 179 R C -0.390 175.931 176.300 0.035 0.000 1.206 179 R CA -0.725 55.394 56.100 0.032 0.000 1.134 179 R CB 0.967 31.280 30.300 0.022 0.000 1.347 179 R HN 0.732 nan 8.270 nan 0.000 0.580 180 E N 0.280 120.502 120.200 0.036 0.000 3.664 180 E HA 0.095 4.446 4.350 0.001 0.000 0.378 180 E C -2.021 174.599 176.600 0.033 0.000 1.032 180 E CA -0.237 56.183 56.400 0.033 0.000 0.817 180 E CB 1.345 31.070 29.700 0.041 0.000 1.281 180 E HN 0.213 nan 8.360 nan 0.000 0.488 181 V N 5.637 125.565 119.914 0.024 0.000 2.417 181 V HA 0.620 4.741 4.120 0.001 0.000 0.291 181 V C 0.196 176.305 176.094 0.024 0.000 1.024 181 V CA -0.656 61.658 62.300 0.024 0.000 0.861 181 V CB 1.136 32.966 31.823 0.011 0.000 0.985 181 V HN 0.556 nan 8.190 nan 0.000 0.436 182 I N 2.889 123.479 120.570 0.033 0.000 2.582 182 I HA 0.925 5.095 4.170 0.001 0.000 0.292 182 I C -1.166 174.980 176.117 0.048 0.000 1.066 182 I CA -0.804 60.516 61.300 0.033 0.000 1.053 182 I CB 2.378 40.394 38.000 0.026 0.000 1.241 182 I HN 0.286 nan 8.210 nan 0.000 0.421 183 V N 5.053 124.994 119.914 0.046 0.000 2.709 183 V HA 0.984 5.105 4.120 0.001 0.000 0.308 183 V C 0.367 176.499 176.094 0.065 0.000 1.062 183 V CA 0.112 62.449 62.300 0.062 0.000 0.901 183 V CB 1.159 33.008 31.823 0.043 0.000 1.003 183 V HN 1.181 nan 8.190 nan 0.000 0.425 184 G N 1.868 110.723 108.800 0.091 0.000 2.694 184 G HA2 0.338 4.298 3.960 0.001 0.000 0.246 184 G HA3 0.338 4.298 3.960 0.001 0.000 0.246 184 G C -1.601 173.360 174.900 0.101 0.000 1.205 184 G CA -0.334 44.812 45.100 0.077 0.000 0.891 184 G HN 0.456 nan 8.290 nan 0.000 0.515 185 D N 0.955 121.400 120.400 0.075 0.000 2.453 185 D HA 0.453 5.093 4.640 0.001 0.000 0.223 185 D C 1.339 177.681 176.300 0.070 0.000 1.183 185 D CA 1.073 55.116 54.000 0.071 0.000 0.933 185 D CB 0.012 40.837 40.800 0.042 0.000 1.038 185 D HN 1.240 nan 8.370 nan 0.000 0.513 186 G N 3.533 112.407 108.800 0.124 0.000 2.212 186 G HA2 -0.307 3.654 3.960 0.001 0.000 0.267 186 G HA3 -0.307 3.654 3.960 0.001 0.000 0.267 186 G C 0.377 175.242 174.900 -0.059 0.000 1.002 186 G CA 0.716 45.855 45.100 0.065 0.000 0.729 186 G HN 0.542 nan 8.290 nan 0.000 0.517 187 E N -0.843 119.429 120.200 0.120 0.000 2.275 187 E HA 0.686 5.037 4.350 0.001 0.000 0.270 187 E C -0.700 176.087 176.600 0.312 0.000 0.882 187 E CA -1.001 55.487 56.400 0.146 0.000 0.758 187 E CB 1.351 31.072 29.700 0.036 0.000 1.195 187 E HN 0.215 nan 8.360 nan 0.000 0.419 188 I N 3.085 123.930 120.570 0.459 0.000 2.498 188 I HA 0.264 4.435 4.170 0.001 0.000 0.290 188 I C -0.561 175.688 176.117 0.219 0.000 1.032 188 I CA -0.573 60.899 61.300 0.286 0.000 1.073 188 I CB 2.116 40.246 38.000 0.217 0.000 1.251 188 I HN 0.422 nan 8.210 nan 0.000 0.426 189 Q N 4.240 124.115 119.800 0.125 0.000 2.316 189 Q HA 0.739 5.080 4.340 0.001 0.000 0.264 189 Q C -0.887 175.158 176.000 0.074 0.000 0.987 189 Q CA -0.854 55.005 55.803 0.094 0.000 0.852 189 Q CB 2.607 31.377 28.738 0.052 0.000 1.287 189 Q HN 0.740 nan 8.270 nan 0.000 0.448 190 A N 4.469 127.337 122.820 0.079 0.000 2.267 190 A HA 0.567 4.888 4.320 0.001 0.000 0.315 190 A C -0.812 176.819 177.584 0.079 0.000 1.297 190 A CA -0.534 51.542 52.037 0.065 0.000 0.865 190 A CB 0.272 19.307 19.000 0.058 0.000 1.165 190 A HN 0.686 nan 8.150 nan 0.000 0.513 191 L N 2.619 123.887 121.223 0.074 0.000 2.317 191 L HA 0.647 4.987 4.340 0.001 0.000 0.281 191 L C -0.100 176.835 176.870 0.108 0.000 1.024 191 L CA -0.234 54.667 54.840 0.101 0.000 0.810 191 L CB 1.781 43.893 42.059 0.088 0.000 1.240 191 L HN 0.763 nan 8.230 nan 0.000 0.427 192 M N 4.012 123.700 119.600 0.147 0.000 2.204 192 M HA 0.365 4.846 4.480 0.001 0.000 0.293 192 M C -1.099 175.299 176.300 0.163 0.000 0.994 192 M CA -0.540 54.833 55.300 0.121 0.000 0.925 192 M CB 2.052 34.704 32.600 0.087 0.000 1.577 192 M HN 0.500 nan 8.290 nan 0.000 0.439 193 K N 4.530 124.990 120.400 0.099 0.000 2.159 193 K HA 0.615 4.936 4.320 0.001 0.000 0.266 193 K C -1.457 175.073 176.600 -0.117 0.000 0.975 193 K CA -0.536 55.726 56.287 -0.041 0.000 0.865 193 K CB 1.037 33.526 32.500 -0.019 0.000 1.087 193 K HN 0.674 nan 8.250 nan 0.000 0.446 194 I N 6.692 127.126 120.570 -0.227 0.000 2.595 194 I HA 0.259 4.430 4.170 0.001 0.000 0.275 194 I C -2.246 173.729 176.117 -0.236 0.000 1.092 194 I CA -1.942 59.253 61.300 -0.174 0.000 1.145 194 I CB 1.217 39.143 38.000 -0.122 0.000 1.276 194 I HN 0.448 nan 8.210 nan 0.000 0.497 195 P HA 0.242 nan 4.420 nan 0.000 0.278 195 P C 0.655 177.880 177.300 -0.125 0.000 1.258 195 P CA -0.214 62.771 63.100 -0.192 0.000 0.811 195 P CB 1.008 32.624 31.700 -0.141 0.000 1.063 196 G N 0.392 109.128 108.800 -0.107 0.000 2.412 196 G HA2 -0.139 3.821 3.960 0.001 0.000 0.297 196 G HA3 -0.139 3.821 3.960 0.001 0.000 0.297 196 G C 0.624 175.474 174.900 -0.083 0.000 0.965 196 G CA 0.166 45.219 45.100 -0.078 0.000 1.134 196 G HN 0.854 nan 8.290 nan 0.000 0.511 197 G N -1.079 107.655 108.800 -0.110 0.000 2.535 197 G HA2 0.645 4.605 3.960 0.001 0.000 0.282 197 G HA3 0.645 4.605 3.960 0.001 0.000 0.282 197 G C -0.056 174.799 174.900 -0.075 0.000 1.350 197 G CA 0.260 45.293 45.100 -0.112 0.000 1.039 197 G HN 0.594 nan 8.290 nan 0.000 0.509 198 T N 1.913 116.428 114.554 -0.065 0.000 2.809 198 T HA 0.520 4.870 4.350 0.001 0.000 0.284 198 T C -2.423 172.253 174.700 -0.040 0.000 0.992 198 T CA -0.517 61.556 62.100 -0.045 0.000 0.957 198 T CB 1.698 70.545 68.868 -0.035 0.000 0.942 198 T HN 0.303 nan 8.240 nan 0.000 0.439 199 P HA 0.267 nan 4.420 nan 0.000 0.276 199 P C 0.056 177.343 177.300 -0.022 0.000 1.230 199 P CA -0.499 62.584 63.100 -0.029 0.000 0.776 199 P CB 0.479 32.165 31.700 -0.024 0.000 0.888 200 S N 1.761 117.448 115.700 -0.022 0.000 2.580 200 S HA 0.023 4.494 4.470 0.001 0.000 0.266 200 S C 1.212 175.808 174.600 -0.007 0.000 1.354 200 S CA -0.402 57.792 58.200 -0.010 0.000 1.008 200 S CB 0.253 63.450 63.200 -0.005 0.000 0.898 200 S HN 0.152 nan 8.310 nan 0.000 0.555 201 V N 2.544 122.464 119.914 0.010 0.000 2.591 201 V HA -0.038 4.083 4.120 0.001 0.000 0.249 201 V C 2.256 178.374 176.094 0.040 0.000 1.053 201 V CA 1.282 63.594 62.300 0.019 0.000 1.068 201 V CB -0.850 30.986 31.823 0.022 0.000 0.689 201 V HN 0.810 nan 8.190 nan 0.000 0.462 202 L N -0.588 120.671 121.223 0.060 0.000 2.072 202 L HA 0.004 4.345 4.340 0.001 0.000 0.205 202 L C 2.186 179.108 176.870 0.087 0.000 1.079 202 L CA 1.938 56.855 54.840 0.128 0.000 0.752 202 L CB -0.313 41.861 42.059 0.191 0.000 0.906 202 L HN 0.246 nan 8.230 nan 0.000 0.436 203 M N -2.011 117.531 119.600 -0.097 0.000 2.556 203 M HA 0.088 4.569 4.480 0.001 0.000 0.245 203 M C 2.108 178.389 176.300 -0.031 0.000 1.128 203 M CA 0.611 55.753 55.300 -0.263 0.000 1.069 203 M CB -0.458 31.882 32.600 -0.434 0.000 1.469 203 M HN 0.258 nan 8.290 nan 0.000 0.494 204 A N 3.119 125.937 122.820 -0.004 0.000 1.887 204 A HA -0.289 4.032 4.320 0.001 0.000 0.225 204 A C 2.096 179.679 177.584 -0.003 0.000 1.464 204 A CA 2.869 54.905 52.037 -0.003 0.000 0.717 204 A CB -0.925 18.072 19.000 -0.005 0.000 0.848 204 A HN 0.696 nan 8.150 nan 0.000 0.477 205 K N -1.863 118.516 120.400 -0.035 0.000 2.487 205 K HA 0.208 4.529 4.320 0.001 0.000 0.192 205 K C 0.772 177.218 176.600 -0.257 0.000 1.027 205 K CA 0.776 56.965 56.287 -0.164 0.000 1.054 205 K CB -0.190 32.159 32.500 -0.251 0.000 0.824 205 K HN 0.419 nan 8.250 nan 0.000 0.510 206 F N 1.424 121.341 119.950 -0.054 0.000 2.727 206 F HA 0.261 4.789 4.527 0.001 0.000 0.302 206 F C 0.608 176.391 175.800 -0.028 0.000 1.097 206 F CA -0.548 57.430 58.000 -0.037 0.000 1.330 206 F CB 0.193 39.152 39.000 -0.068 0.000 1.084 206 F HN -0.137 nan 8.300 nan 0.000 0.578 214 V N -2.047 117.843 119.914 -0.039 0.000 3.158 214 V HA 0.919 5.040 4.120 0.001 0.000 0.311 214 V C -1.696 174.320 176.094 -0.130 0.000 1.181 214 V CA -0.652 61.614 62.300 -0.055 0.000 1.054 214 V CB 2.307 34.099 31.823 -0.051 0.000 1.085 214 V HN 0.374 nan 8.190 nan 0.000 0.446 215 D N 1.099 121.361 120.400 -0.229 0.000 2.498 215 D HA 0.752 5.393 4.640 0.001 0.000 0.247 215 D C -0.105 175.824 176.300 -0.617 0.000 1.070 215 D CA 0.062 53.759 54.000 -0.506 0.000 0.842 215 D CB 2.027 42.348 40.800 -0.799 0.000 1.361 215 D HN 1.102 nan 8.370 nan 0.000 0.484 216 A N 1.966 124.479 122.820 -0.511 0.000 2.279 216 A HA 0.692 5.013 4.320 0.001 0.000 0.303 216 A C -0.929 176.364 177.584 -0.485 0.000 1.108 216 A CA -0.611 51.228 52.037 -0.330 0.000 0.830 216 A CB 1.037 19.947 19.000 -0.149 0.000 1.106 216 A HN 0.502 nan 8.150 nan 0.000 0.493 217 W N 0.707 122.038 121.300 0.052 0.000 3.129 217 W HA 0.378 5.039 4.660 0.001 0.000 0.333 217 W C -0.787 175.782 176.519 0.083 0.000 1.141 217 W CA -0.754 56.660 57.345 0.115 0.000 1.224 217 W CB 2.093 31.715 29.460 0.269 0.000 1.393 217 W HN 0.753 nan 8.180 nan 0.000 0.499 218 N N 2.559 121.449 118.700 0.316 0.000 2.609 218 N HA 0.178 4.918 4.740 0.001 0.000 0.268 218 N C -1.419 174.236 175.510 0.241 0.000 1.106 218 N CA -0.037 53.151 53.050 0.229 0.000 0.823 218 N CB 0.804 39.367 38.487 0.127 0.000 1.263 218 N HN 0.200 nan 8.380 nan 0.000 0.533 219 D N 1.949 122.532 120.400 0.304 0.000 2.350 219 D HA 0.509 5.149 4.640 0.001 0.000 0.238 219 D C -0.245 176.174 176.300 0.199 0.000 0.989 219 D CA -0.286 53.855 54.000 0.233 0.000 0.921 219 D CB 2.406 43.336 40.800 0.215 0.000 1.297 219 D HN 0.482 nan 8.370 nan 0.000 0.490 220 I N -0.171 120.488 120.570 0.150 0.000 2.656 220 I HA 0.332 4.502 4.170 0.001 0.000 0.292 220 I C -1.351 174.853 176.117 0.145 0.000 1.144 220 I CA -0.788 60.605 61.300 0.155 0.000 1.038 220 I CB 1.969 40.054 38.000 0.142 0.000 1.244 220 I HN 0.134 nan 8.210 nan 0.000 0.420 221 R N 6.583 127.173 120.500 0.150 0.000 2.387 221 R HA 0.327 4.668 4.340 0.001 0.000 0.314 221 R C -2.198 174.241 176.300 0.233 0.000 0.958 221 R CA -0.565 55.621 56.100 0.142 0.000 0.846 221 R CB 1.317 31.638 30.300 0.034 0.000 1.147 221 R HN 0.725 nan 8.270 nan 0.000 0.447 222 W N 5.238 126.580 121.300 0.070 0.000 2.529 222 W HA 0.415 5.075 4.660 0.001 0.000 0.321 222 W C -1.397 175.177 176.519 0.091 0.000 1.047 222 W CA -0.519 56.888 57.345 0.103 0.000 1.216 222 W CB 1.188 30.702 29.460 0.089 0.000 1.357 222 W HN 0.619 nan 8.180 nan 0.000 0.489 223 N N 4.206 122.498 118.700 -0.679 0.000 2.319 223 N HA 0.278 5.019 4.740 0.001 0.000 0.305 223 N C -0.955 173.656 175.510 -1.498 0.000 1.103 223 N CA -1.080 51.411 53.050 -0.931 0.000 0.815 223 N CB 1.601 39.873 38.487 -0.359 0.000 1.288 223 N HN 0.419 nan 8.380 nan 0.000 0.493 224 K N -0.199 119.424 120.400 -1.295 0.000 2.469 224 K HA 0.054 4.375 4.320 0.001 0.000 0.274 224 K C 0.043 176.445 176.600 -0.332 0.000 0.983 224 K CA -0.314 55.575 56.287 -0.663 0.000 0.974 224 K CB 0.461 32.821 32.500 -0.233 0.000 0.913 224 K HN 0.202 nan 8.250 nan 0.000 0.493 225 V N 1.165 120.969 119.914 -0.184 0.000 2.878 225 V HA -0.106 4.015 4.120 0.001 0.000 0.250 225 V C 0.826 177.186 176.094 0.443 0.000 1.075 225 V CA 1.524 63.910 62.300 0.144 0.000 1.096 225 V CB -0.147 31.797 31.823 0.201 0.000 0.724 225 V HN 1.020 nan 8.190 nan 0.000 0.467 226 S N -1.089 114.776 115.700 0.274 0.000 2.779 226 S HA 0.562 5.032 4.470 0.001 0.000 0.235 226 S C -0.174 174.613 174.600 0.312 0.000 0.764 226 S CA 0.141 58.620 58.200 0.465 0.000 1.050 226 S CB 0.221 63.765 63.200 0.573 0.000 1.485 226 S HN 0.424 nan 8.310 nan 0.000 0.485 227 A N 1.871 124.799 122.820 0.181 0.000 2.271 227 A HA 0.888 5.209 4.320 0.001 0.000 0.317 227 A C -0.422 177.381 177.584 0.365 0.000 1.245 227 A CA -0.401 51.811 52.037 0.292 0.000 0.857 227 A CB 0.650 19.885 19.000 0.393 0.000 1.175 227 A HN 0.561 nan 8.150 nan 0.000 0.512 228 M N 1.848 121.740 119.600 0.486 0.000 2.530 228 M HA 0.602 5.083 4.480 0.001 0.000 0.307 228 M C -1.190 175.449 176.300 0.564 0.000 1.161 228 M CA -0.675 54.908 55.300 0.472 0.000 0.903 228 M CB 2.454 35.301 32.600 0.413 0.000 1.711 228 M HN 0.572 nan 8.290 nan 0.000 0.451 229 L N 3.653 125.084 121.223 0.347 0.000 2.441 229 L HA 0.572 4.912 4.340 0.001 0.000 0.270 229 L C -1.002 176.013 176.870 0.243 0.000 0.973 229 L CA -0.298 54.709 54.840 0.278 0.000 0.842 229 L CB 1.160 43.157 42.059 -0.103 0.000 1.239 229 L HN 0.831 nan 8.230 nan 0.000 0.406 230 N N 3.483 122.376 118.700 0.321 0.000 2.478 230 N HA 0.478 5.218 4.740 0.001 0.000 0.275 230 N C -1.336 174.361 175.510 0.312 0.000 1.221 230 N CA -0.447 52.771 53.050 0.280 0.000 0.979 230 N CB 1.086 39.726 38.487 0.255 0.000 1.202 230 N HN 0.455 nan 8.380 nan 0.000 0.564 231 F N 0.452 120.474 119.950 0.121 0.000 2.902 231 F HA 0.470 4.997 4.527 0.001 0.000 0.368 231 F C -1.642 174.252 175.800 0.156 0.000 1.202 231 F CA -1.086 56.977 58.000 0.105 0.000 1.109 231 F CB 0.595 39.605 39.000 0.016 0.000 1.418 231 F HN 0.295 nan 8.300 nan 0.000 0.527 232 I N 5.354 125.831 120.570 -0.156 0.000 2.312 232 I HA 0.699 4.870 4.170 0.001 0.000 0.290 232 I C 0.048 176.011 176.117 -0.257 0.000 1.008 232 I CA -0.592 60.644 61.300 -0.106 0.000 1.226 232 I CB 0.552 38.573 38.000 0.036 0.000 1.371 232 I HN 0.668 nan 8.210 nan 0.000 0.468 233 A N 5.823 128.545 122.820 -0.164 0.000 2.556 233 A HA 0.879 5.199 4.320 0.001 0.000 0.294 233 A C -1.431 176.315 177.584 0.271 0.000 1.091 233 A CA -0.677 51.325 52.037 -0.058 0.000 0.704 233 A CB 2.493 21.275 19.000 -0.364 0.000 1.300 233 A HN 0.457 nan 8.150 nan 0.000 0.406 234 V N -0.061 120.028 119.914 0.291 0.000 2.891 234 V HA 0.831 4.951 4.120 0.001 0.000 0.304 234 V C -0.643 175.635 176.094 0.305 0.000 1.171 234 V CA 0.461 62.906 62.300 0.242 0.000 0.943 234 V CB 1.678 33.533 31.823 0.054 0.000 1.037 234 V HN 2.289 nan 8.190 nan 0.000 0.427 235 A N 6.749 129.754 122.820 0.309 0.000 2.594 235 A HA 1.047 5.368 4.320 0.001 0.000 0.291 235 A C -3.192 174.477 177.584 0.141 0.000 1.105 235 A CA -1.711 50.495 52.037 0.282 0.000 0.694 235 A CB 2.195 21.482 19.000 0.479 0.000 1.291 235 A HN 0.620 nan 8.150 nan 0.000 0.410 236 P HA 0.136 nan 4.420 nan 0.000 0.267 236 P C -0.441 176.904 177.300 0.076 0.000 1.201 236 P CA 0.204 63.349 63.100 0.076 0.000 0.775 236 P CB 0.354 32.099 31.700 0.075 0.000 0.854 237 E N 2.051 122.273 120.200 0.037 0.000 2.383 237 E HA 0.258 4.609 4.350 0.001 0.000 0.257 237 E C 0.820 177.452 176.600 0.054 0.000 1.079 237 E CA 0.997 57.409 56.400 0.020 0.000 0.934 237 E CB -1.422 28.279 29.700 0.002 0.000 0.978 237 E HN 0.702 nan 8.360 nan 0.000 0.462 238 G N 3.595 112.445 108.800 0.083 0.000 2.255 238 G HA2 -0.201 3.759 3.960 0.001 0.000 0.239 238 G HA3 -0.201 3.759 3.960 0.001 0.000 0.239 238 G C 0.002 174.990 174.900 0.147 0.000 1.083 238 G CA 0.051 45.217 45.100 0.111 0.000 0.826 238 G HN 0.620 nan 8.290 nan 0.000 0.493 239 T N 1.679 116.370 114.554 0.227 0.000 2.867 239 T HA 0.577 4.928 4.350 0.001 0.000 0.282 239 T C -2.033 172.795 174.700 0.213 0.000 1.000 239 T CA -0.992 61.232 62.100 0.206 0.000 1.042 239 T CB 1.838 70.835 68.868 0.216 0.000 0.973 239 T HN 0.121 nan 8.240 nan 0.000 0.465 240 P HA -0.092 nan 4.420 nan 0.000 0.257 240 P C 0.785 178.032 177.300 -0.088 0.000 1.144 240 P CA 0.384 63.494 63.100 0.016 0.000 0.761 240 P CB 0.428 32.132 31.700 0.008 0.000 0.734 241 K N 3.465 123.685 120.400 -0.300 0.000 2.365 241 K HA -0.145 4.176 4.320 0.001 0.000 0.199 241 K C 0.784 177.109 176.600 -0.458 0.000 1.045 241 K CA 1.351 57.142 56.287 -0.827 0.000 0.962 241 K CB 0.054 31.784 32.500 -1.284 0.000 0.759 241 K HN 0.216 nan 8.250 nan 0.000 0.469 242 E N 1.087 121.121 120.200 -0.277 0.000 2.285 242 E HA -0.067 4.283 4.350 0.001 0.000 0.194 242 E C 1.218 177.832 176.600 0.023 0.000 0.997 242 E CA 0.883 57.189 56.400 -0.157 0.000 0.845 242 E CB 0.207 29.832 29.700 -0.125 0.000 0.782 242 E HN 0.442 nan 8.360 nan 0.000 0.491 243 Q N 0.344 120.162 119.800 0.030 0.000 2.280 243 Q HA 0.117 4.457 4.340 0.001 0.000 0.201 243 Q C 0.114 176.210 176.000 0.161 0.000 0.890 243 Q CA -0.130 55.732 55.803 0.098 0.000 0.947 243 Q CB 0.604 29.382 28.738 0.067 0.000 1.081 243 Q HN 0.134 nan 8.270 nan 0.000 0.502 244 S N -0.113 115.716 115.700 0.215 0.000 2.624 244 S HA 0.301 4.771 4.470 0.001 0.000 0.263 244 S C 0.257 175.049 174.600 0.318 0.000 1.287 244 S CA -0.716 57.649 58.200 0.275 0.000 0.990 244 S CB 0.780 64.137 63.200 0.262 0.000 0.950 244 S HN 0.152 nan 8.310 nan 0.000 0.561 245 I N 3.676 124.356 120.570 0.183 0.000 2.517 245 I HA 0.246 4.417 4.170 0.001 0.000 0.285 245 I C 0.815 176.996 176.117 0.107 0.000 1.106 245 I CA 0.329 61.660 61.300 0.052 0.000 1.402 245 I CB -0.292 37.636 38.000 -0.121 0.000 1.399 245 I HN 0.737 nan 8.210 nan 0.000 0.535 246 H N 2.932 122.090 119.070 0.147 0.000 3.014 246 H HA 0.574 5.131 4.556 0.001 0.000 0.337 246 H C -1.730 173.766 175.328 0.280 0.000 1.320 246 H CA -1.041 55.040 56.048 0.054 0.000 1.128 246 H CB 1.584 31.186 29.762 -0.267 0.000 1.862 246 H HN 0.398 nan 8.280 nan 0.000 0.536 247 S N 0.666 116.523 115.700 0.263 0.000 2.557 247 S HA 0.490 4.960 4.470 0.001 0.000 0.291 247 S C -0.953 173.755 174.600 0.179 0.000 1.116 247 S CA -0.863 57.464 58.200 0.212 0.000 0.992 247 S CB 0.998 64.324 63.200 0.210 0.000 1.028 247 S HN 0.597 nan 8.310 nan 0.000 0.484 248 R N 2.478 123.071 120.500 0.154 0.000 2.229 248 R HA 0.489 4.830 4.340 0.001 0.000 0.332 248 R C 0.330 176.711 176.300 0.134 0.000 0.989 248 R CA -0.578 55.612 56.100 0.150 0.000 0.842 248 R CB 1.378 31.706 30.300 0.047 0.000 1.119 248 R HN 0.604 nan 8.270 nan 0.000 0.456 249 G N 1.759 110.690 108.800 0.218 0.000 2.319 249 G HA2 0.182 4.143 3.960 0.001 0.000 0.308 249 G HA3 0.182 4.143 3.960 0.001 0.000 0.308 249 G C -0.270 174.757 174.900 0.212 0.000 1.117 249 G CA -0.323 44.906 45.100 0.214 0.000 0.903 249 G HN 0.368 nan 8.290 nan 0.000 0.436 250 T N 3.359 117.951 114.554 0.064 0.000 2.737 250 T HA 0.253 4.604 4.350 0.001 0.000 0.296 250 T C -0.355 174.292 174.700 -0.089 0.000 0.922 250 T CA 0.204 62.390 62.100 0.144 0.000 1.079 250 T CB 0.050 68.963 68.868 0.075 0.000 0.892 250 T HN 0.495 nan 8.240 nan 0.000 0.514 251 H N 4.035 123.347 119.070 0.402 0.000 2.854 251 H HA 0.352 4.908 4.556 0.001 0.000 0.275 251 H C -0.552 174.954 175.328 0.296 0.000 1.198 251 H CA -0.366 55.947 56.048 0.442 0.000 1.489 251 H CB 0.627 30.616 29.762 0.378 0.000 1.519 251 H HN 0.480 nan 8.280 nan 0.000 0.503 252 I N 4.310 125.085 120.570 0.342 0.000 2.389 252 I HA 0.227 4.397 4.170 0.001 0.000 0.288 252 I C -0.184 176.100 176.117 0.278 0.000 0.999 252 I CA -0.587 60.855 61.300 0.237 0.000 1.129 252 I CB 1.909 39.928 38.000 0.032 0.000 1.288 252 I HN 0.178 nan 8.210 nan 0.000 0.444 253 L N 5.770 127.118 121.223 0.208 0.000 2.343 253 L HA 0.610 4.951 4.340 0.001 0.000 0.275 253 L C -0.127 176.924 176.870 0.301 0.000 1.056 253 L CA -0.241 54.724 54.840 0.207 0.000 0.804 253 L CB 1.718 43.873 42.059 0.160 0.000 1.203 253 L HN 0.508 nan 8.230 nan 0.000 0.440 254 T N 2.184 116.901 114.554 0.272 0.000 2.937 254 T HA 0.352 4.703 4.350 0.001 0.000 0.297 254 T C -2.671 171.998 174.700 -0.052 0.000 0.991 254 T CA -1.298 60.900 62.100 0.164 0.000 0.990 254 T CB 1.885 70.940 68.868 0.311 0.000 0.991 254 T HN 0.215 nan 8.240 nan 0.000 0.440 255 P HA 0.103 nan 4.420 nan 0.000 0.264 255 P C 0.552 177.643 177.300 -0.348 0.000 1.183 255 P CA 0.205 63.085 63.100 -0.367 0.000 0.763 255 P CB 1.180 32.529 31.700 -0.584 0.000 0.807 256 E N 1.767 121.790 120.200 -0.294 0.000 2.110 256 E HA 0.008 4.359 4.350 0.001 0.000 0.194 256 E C 0.388 176.911 176.600 -0.128 0.000 0.944 256 E CA 0.644 56.887 56.400 -0.261 0.000 0.899 256 E CB 0.250 29.710 29.700 -0.399 0.000 0.907 256 E HN 0.565 nan 8.360 nan 0.000 0.473 257 T N -1.870 112.684 114.554 -0.001 0.000 2.870 257 T HA 0.257 4.608 4.350 0.001 0.000 0.277 257 T C 0.947 175.827 174.700 0.299 0.000 1.000 257 T CA -0.766 61.426 62.100 0.153 0.000 0.982 257 T CB 1.214 70.143 68.868 0.102 0.000 1.249 257 T HN -0.076 nan 8.240 nan 0.000 0.589 258 E N 0.282 120.653 120.200 0.286 0.000 2.160 258 E HA -0.085 4.265 4.350 0.001 0.000 0.195 258 E C 1.631 178.308 176.600 0.130 0.000 0.991 258 E CA 1.443 57.938 56.400 0.157 0.000 0.810 258 E CB -0.362 29.335 29.700 -0.003 0.000 0.742 258 E HN 0.764 nan 8.360 nan 0.000 0.466 259 A N 0.428 123.304 122.820 0.094 0.000 2.564 259 A HA 0.215 4.535 4.320 0.001 0.000 0.279 259 A C 0.268 177.874 177.584 0.036 0.000 1.232 259 A CA 0.101 52.174 52.037 0.059 0.000 0.950 259 A CB 0.272 19.297 19.000 0.042 0.000 1.138 259 A HN 0.122 nan 8.150 nan 0.000 0.526 260 S N -1.099 114.615 115.700 0.023 0.000 2.607 260 S HA 0.746 5.217 4.470 0.001 0.000 0.273 260 S C -0.560 173.945 174.600 -0.158 0.000 1.148 260 S CA -0.248 57.898 58.200 -0.091 0.000 0.833 260 S CB 1.344 64.505 63.200 -0.064 0.000 1.130 260 S HN 1.288 nan 8.310 nan 0.000 0.470 261 C N 0.056 119.156 119.300 -0.334 0.000 3.288 261 C HA 0.779 5.239 4.460 0.001 0.000 0.318 261 C C -1.013 173.716 174.990 -0.435 0.000 1.356 261 C CA -0.810 58.018 59.018 -0.316 0.000 1.359 261 C CB 0.608 28.320 27.740 -0.046 0.000 1.688 261 C HN 1.018 nan 8.230 nan 0.000 0.467 262 H N 0.167 119.206 119.070 -0.052 0.000 2.467 262 H HA 0.415 4.972 4.556 0.001 0.000 0.331 262 H C -1.461 173.780 175.328 -0.145 0.000 1.120 262 H CA 0.110 56.093 56.048 -0.108 0.000 1.270 262 H CB 1.347 31.135 29.762 0.043 0.000 1.466 262 H HN 0.859 nan 8.280 nan 0.000 0.504 263 Y N 2.994 123.067 120.300 -0.378 0.000 2.326 263 Y HA 0.266 4.816 4.550 0.001 0.000 0.329 263 Y C -1.418 174.325 175.900 -0.260 0.000 0.973 263 Y CA -0.995 57.039 58.100 -0.110 0.000 1.162 263 Y CB 0.717 39.298 38.460 0.203 0.000 1.147 263 Y HN 0.385 nan 8.280 nan 0.000 0.456 264 F N 7.607 127.892 119.950 0.557 0.000 2.404 264 F HA 0.424 4.952 4.527 0.001 0.000 0.354 264 F C -0.588 175.412 175.800 0.334 0.000 1.122 264 F CA -0.898 57.263 58.000 0.268 0.000 1.080 264 F CB 0.815 39.843 39.000 0.048 0.000 1.131 264 F HN 0.368 nan 8.300 nan 0.000 0.471 265 F N 0.468 120.550 119.950 0.220 0.000 2.588 265 F HA 1.032 5.560 4.527 0.001 0.000 0.314 265 F C -0.350 175.437 175.800 -0.021 0.000 1.069 265 F CA -1.309 56.709 58.000 0.030 0.000 0.931 265 F CB 1.802 40.724 39.000 -0.130 0.000 1.260 265 F HN 0.679 nan 8.300 nan 0.000 0.465 266 G N 0.260 109.091 108.800 0.051 0.000 2.441 266 G HA2 0.564 4.525 3.960 0.001 0.000 0.294 266 G HA3 0.564 4.525 3.960 0.001 0.000 0.294 266 G C -2.058 172.870 174.900 0.047 0.000 1.393 266 G CA -0.526 44.593 45.100 0.032 0.000 0.796 266 G HN 1.353 nan 8.290 nan 0.000 0.494 267 S N -1.142 114.587 115.700 0.048 0.000 2.547 267 S HA 0.786 5.257 4.470 0.001 0.000 0.281 267 S C -0.821 173.780 174.600 0.001 0.000 1.118 267 S CA -0.621 57.606 58.200 0.044 0.000 0.947 267 S CB 1.982 65.221 63.200 0.064 0.000 1.053 267 S HN 1.001 nan 8.310 nan 0.000 0.482 268 S N 2.655 118.342 115.700 -0.021 0.000 2.594 268 S HA 0.562 5.033 4.470 0.001 0.000 0.322 268 S C -0.062 174.541 174.600 0.005 0.000 1.085 268 S CA -1.008 57.157 58.200 -0.058 0.000 1.116 268 S CB 0.466 63.539 63.200 -0.212 0.000 0.979 268 S HN 0.845 nan 8.310 nan 0.000 0.465 269 R N 1.681 122.179 120.500 -0.004 0.000 2.732 269 R HA 0.548 4.888 4.340 0.001 0.000 0.278 269 R C -0.258 175.938 176.300 -0.174 0.000 0.976 269 R CA -0.836 55.139 56.100 -0.208 0.000 0.963 269 R CB 0.512 30.318 30.300 -0.823 0.000 1.150 269 R HN 0.447 nan 8.270 nan 0.000 0.478 270 N N 1.334 119.868 118.700 -0.277 0.000 2.238 270 N HA 0.100 4.840 4.740 0.001 0.000 0.222 270 N C -0.876 174.492 175.510 -0.236 0.000 1.133 270 N CA -0.503 52.353 53.050 -0.324 0.000 0.854 270 N CB -0.032 38.191 38.487 -0.439 0.000 1.041 270 N HN 0.552 nan 8.380 nan 0.000 0.510 271 F N -3.963 115.763 119.950 -0.374 0.000 2.588 271 F HA 0.736 5.264 4.527 0.001 0.000 0.314 271 F C 1.000 176.463 175.800 -0.561 0.000 1.069 271 F CA -1.153 56.449 58.000 -0.664 0.000 0.931 271 F CB 1.150 39.485 39.000 -1.108 0.000 1.260 271 F HN -0.083 nan 8.300 nan 0.000 0.465 272 G N 1.988 110.596 108.800 -0.320 0.000 2.361 272 G HA2 -0.329 3.631 3.960 0.001 0.000 0.294 272 G HA3 -0.329 3.631 3.960 0.001 0.000 0.294 272 G C 0.694 175.582 174.900 -0.020 0.000 1.004 272 G CA 0.884 46.074 45.100 0.150 0.000 0.870 272 G HN 0.861 nan 8.290 nan 0.000 0.510 273 I N -0.717 119.796 120.570 -0.096 0.000 2.502 273 I HA -0.130 4.041 4.170 0.001 0.000 0.258 273 I C 1.642 177.737 176.117 -0.037 0.000 1.172 273 I CA 1.538 62.774 61.300 -0.107 0.000 1.430 273 I CB -0.057 37.882 38.000 -0.101 0.000 1.086 273 I HN 0.068 nan 8.210 nan 0.000 0.440 274 D N -0.415 119.991 120.400 0.011 0.000 2.402 274 D HA 0.046 4.686 4.640 0.001 0.000 0.216 274 D C 0.021 176.347 176.300 0.044 0.000 1.128 274 D CA 0.205 54.219 54.000 0.024 0.000 0.833 274 D CB -0.050 40.768 40.800 0.030 0.000 0.971 274 D HN 0.097 nan 8.370 nan 0.000 0.503 275 D N 0.839 121.276 120.400 0.062 0.000 2.347 275 D HA 0.113 4.754 4.640 0.001 0.000 0.235 275 D C -1.549 174.783 176.300 0.053 0.000 1.149 275 D CA -2.030 52.016 54.000 0.078 0.000 0.850 275 D CB 1.990 42.873 40.800 0.139 0.000 1.061 275 D HN -0.037 nan 8.370 nan 0.000 0.487 276 P HA 0.007 nan 4.420 nan 0.000 0.230 276 P C 0.770 178.095 177.300 0.043 0.000 1.168 276 P CA 0.503 63.625 63.100 0.035 0.000 0.793 276 P CB 0.629 32.346 31.700 0.029 0.000 0.851 277 E N -0.133 120.097 120.200 0.051 0.000 2.110 277 E HA -0.154 4.197 4.350 0.001 0.000 0.193 277 E C 2.111 178.751 176.600 0.067 0.000 0.988 277 E CA 1.098 57.531 56.400 0.055 0.000 0.804 277 E CB -0.471 29.263 29.700 0.057 0.000 0.745 277 E HN 0.197 nan 8.360 nan 0.000 0.458 278 M N 0.913 120.561 119.600 0.080 0.000 2.175 278 M HA -0.163 4.318 4.480 0.001 0.000 0.264 278 M C 1.127 177.465 176.300 0.062 0.000 1.063 278 M CA 1.352 56.707 55.300 0.092 0.000 1.119 278 M CB 0.182 32.852 32.600 0.117 0.000 1.377 278 M HN -0.073 nan 8.290 nan 0.000 0.415 279 D N 0.231 120.657 120.400 0.043 0.000 2.116 279 D HA -0.150 4.491 4.640 0.001 0.000 0.193 279 D C 1.879 178.212 176.300 0.055 0.000 0.998 279 D CA 1.758 55.780 54.000 0.036 0.000 0.836 279 D CB -0.776 40.039 40.800 0.026 0.000 0.951 279 D HN 0.567 nan 8.370 nan 0.000 0.449 280 G N 0.657 109.491 108.800 0.057 0.000 2.476 280 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 280 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 280 G C 1.741 176.686 174.900 0.076 0.000 1.164 280 G CA 1.028 46.166 45.100 0.063 0.000 0.768 280 G HN 0.342 nan 8.290 nan 0.000 0.560 281 V N 0.344 120.303 119.914 0.074 0.000 2.591 281 V HA 0.182 4.303 4.120 0.001 0.000 0.249 281 V C 2.601 178.746 176.094 0.086 0.000 1.053 281 V CA 0.973 63.317 62.300 0.074 0.000 1.068 281 V CB -0.106 31.759 31.823 0.070 0.000 0.689 281 V HN 0.371 nan 8.190 nan 0.000 0.462 282 L N -0.349 120.930 121.223 0.094 0.000 2.478 282 L HA 0.072 4.413 4.340 0.001 0.000 0.223 282 L C 2.382 179.354 176.870 0.170 0.000 1.140 282 L CA 0.816 55.722 54.840 0.110 0.000 0.842 282 L CB -0.312 41.794 42.059 0.077 0.000 0.953 282 L HN 0.225 nan 8.230 nan 0.000 0.452 283 R N -1.029 119.573 120.500 0.169 0.000 2.334 283 R HA 0.088 4.428 4.340 0.001 0.000 0.216 283 R C 0.780 177.280 176.300 0.334 0.000 0.905 283 R CA -0.154 56.091 56.100 0.242 0.000 1.064 283 R CB 0.470 30.853 30.300 0.139 0.000 1.046 283 R HN 0.002 nan 8.270 nan 0.000 0.508 284 S N 0.718 116.544 115.700 0.210 0.000 2.455 284 S HA -0.049 4.422 4.470 0.001 0.000 0.278 284 S C 1.005 175.609 174.600 0.006 0.000 1.216 284 S CA -0.674 57.610 58.200 0.139 0.000 1.055 284 S CB 0.325 63.558 63.200 0.055 0.000 0.939 284 S HN 0.471 nan 8.310 nan 0.000 0.494 285 W N 5.019 126.236 121.300 -0.138 0.000 2.301 285 W HA -0.288 4.373 4.660 0.001 0.000 0.325 285 W C 1.397 177.673 176.519 -0.405 0.000 1.250 285 W CA 2.017 59.088 57.345 -0.457 0.000 1.261 285 W CB -0.336 29.017 29.460 -0.179 0.000 1.157 285 W HN 0.828 nan 8.180 nan 0.000 0.473 286 Q N -0.224 119.413 119.800 -0.271 0.000 2.172 286 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 286 Q C 2.475 178.299 176.000 -0.294 0.000 0.964 286 Q CA 1.422 57.016 55.803 -0.348 0.000 0.855 286 Q CB -0.412 28.268 28.738 -0.096 0.000 0.918 286 Q HN 0.345 nan 8.270 nan 0.000 0.444 287 A N 0.345 123.049 122.820 -0.193 0.000 1.968 287 A HA -0.144 4.177 4.320 0.001 0.000 0.217 287 A C 1.931 179.411 177.584 -0.173 0.000 1.169 287 A CA 1.097 53.056 52.037 -0.130 0.000 0.638 287 A CB 0.069 19.042 19.000 -0.045 0.000 0.812 287 A HN 0.169 nan 8.150 nan 0.000 0.446 288 Q N -2.433 117.187 119.800 -0.300 0.000 2.391 288 Q HA 0.362 4.703 4.340 0.001 0.000 0.243 288 Q C 1.784 177.560 176.000 -0.374 0.000 0.874 288 Q CA 1.115 56.767 55.803 -0.253 0.000 0.950 288 Q CB 0.602 29.240 28.738 -0.166 0.000 1.103 288 Q HN 0.581 nan 8.270 nan 0.000 0.544 289 A N -0.693 121.634 122.820 -0.823 0.000 1.988 289 A HA 0.396 4.717 4.320 0.001 0.000 0.198 289 A C -0.012 177.034 177.584 -0.896 0.000 1.507 289 A CA 0.289 51.708 52.037 -1.030 0.000 0.901 289 A CB 0.854 18.651 19.000 -2.005 0.000 1.007 289 A HN 0.157 nan 8.150 nan 0.000 0.502 290 L N -0.373 120.149 121.223 -1.168 0.000 2.795 290 L HA 0.441 4.782 4.340 0.001 0.000 0.260 290 L C -0.936 175.565 176.870 -0.615 0.000 0.935 290 L CA -0.210 54.172 54.840 -0.764 0.000 0.985 290 L CB 1.443 43.079 42.059 -0.706 0.000 1.433 290 L HN 0.092 nan 8.230 nan 0.000 0.447 291 V N 4.758 124.479 119.914 -0.320 0.000 2.924 291 V HA 0.164 4.284 4.120 0.001 0.000 0.305 291 V C 1.637 177.674 176.094 -0.095 0.000 1.073 291 V CA 0.454 62.639 62.300 -0.191 0.000 1.098 291 V CB 1.505 33.254 31.823 -0.123 0.000 1.000 291 V HN 0.942 nan 8.190 nan 0.000 0.484 292 K N 2.668 123.051 120.400 -0.029 0.000 2.160 292 K HA -0.222 4.099 4.320 0.001 0.000 0.206 292 K C 1.529 178.141 176.600 0.019 0.000 1.047 292 K CA 2.392 58.699 56.287 0.034 0.000 0.930 292 K CB 0.134 32.660 32.500 0.043 0.000 0.720 292 K HN 0.810 nan 8.250 nan 0.000 0.450 293 E N 0.496 120.691 120.200 -0.008 0.000 2.158 293 E HA -0.100 4.250 4.350 0.001 0.000 0.191 293 E C 1.493 178.087 176.600 -0.010 0.000 0.982 293 E CA 1.101 57.496 56.400 -0.007 0.000 0.823 293 E CB 0.099 29.790 29.700 -0.016 0.000 0.766 293 E HN 0.327 nan 8.360 nan 0.000 0.468 294 D N 0.047 120.432 120.400 -0.025 0.000 2.137 294 D HA -0.083 4.558 4.640 0.001 0.000 0.202 294 D C 1.687 177.989 176.300 0.003 0.000 0.970 294 D CA 0.604 54.590 54.000 -0.024 0.000 0.837 294 D CB -0.041 40.728 40.800 -0.052 0.000 0.981 294 D HN 0.038 nan 8.370 nan 0.000 0.475 295 K N 1.045 121.458 120.400 0.022 0.000 2.059 295 K HA -0.149 4.172 4.320 0.001 0.000 0.212 295 K C 2.085 178.721 176.600 0.060 0.000 1.050 295 K CA 0.943 57.279 56.287 0.081 0.000 0.927 295 K CB -0.187 32.408 32.500 0.158 0.000 0.714 295 K HN -0.070 nan 8.250 nan 0.000 0.447 296 V N 0.749 120.689 119.914 0.044 0.000 2.324 296 V HA -0.265 3.856 4.120 0.001 0.000 0.250 296 V C 2.339 178.445 176.094 0.020 0.000 1.060 296 V CA 1.688 64.007 62.300 0.031 0.000 1.042 296 V CB -0.238 31.598 31.823 0.021 0.000 0.650 296 V HN 0.172 nan 8.190 nan 0.000 0.450 297 V N 0.256 120.177 119.914 0.012 0.000 2.323 297 V HA -0.171 3.950 4.120 0.001 0.000 0.244 297 V C 2.473 178.571 176.094 0.007 0.000 1.041 297 V CA 2.039 64.341 62.300 0.004 0.000 1.025 297 V CB -0.137 31.683 31.823 -0.005 0.000 0.656 297 V HN 0.571 nan 8.190 nan 0.000 0.451 298 V N -1.538 118.384 119.914 0.014 0.000 2.515 298 V HA -0.160 3.961 4.120 0.001 0.000 0.250 298 V C 2.055 178.161 176.094 0.019 0.000 1.058 298 V CA 1.828 64.136 62.300 0.014 0.000 1.064 298 V CB -0.889 30.947 31.823 0.023 0.000 0.675 298 V HN 0.617 nan 8.190 nan 0.000 0.461 299 E N 1.361 121.578 120.200 0.028 0.000 2.152 299 E HA -0.009 4.342 4.350 0.001 0.000 0.192 299 E C 2.343 178.955 176.600 0.019 0.000 0.983 299 E CA 1.184 57.601 56.400 0.027 0.000 0.818 299 E CB -0.258 29.465 29.700 0.038 0.000 0.758 299 E HN 0.728 nan 8.360 nan 0.000 0.467 300 A N 1.260 124.089 122.820 0.014 0.000 1.930 300 A HA -0.088 4.233 4.320 0.001 0.000 0.215 300 A C 2.152 179.737 177.584 0.002 0.000 1.176 300 A CA 0.606 52.647 52.037 0.006 0.000 0.632 300 A CB -0.430 18.570 19.000 0.001 0.000 0.819 300 A HN 0.090 nan 8.150 nan 0.000 0.445 301 I N -0.392 120.179 120.570 0.002 0.000 2.151 301 I HA -0.288 3.883 4.170 0.001 0.000 0.243 301 I C 2.530 178.651 176.117 0.007 0.000 1.080 301 I CA 1.916 63.216 61.300 0.000 0.000 1.339 301 I CB -0.297 37.700 38.000 -0.005 0.000 1.039 301 I HN 0.365 nan 8.210 nan 0.000 0.409 302 E N 1.255 121.461 120.200 0.009 0.000 2.118 302 E HA -0.222 4.128 4.350 0.001 0.000 0.195 302 E C 2.203 178.815 176.600 0.019 0.000 0.992 302 E CA 1.466 57.874 56.400 0.013 0.000 0.804 302 E CB -0.093 29.617 29.700 0.016 0.000 0.741 302 E HN 0.259 nan 8.360 nan 0.000 0.458 303 R N -0.604 119.907 120.500 0.018 0.000 2.235 303 R HA 0.059 4.400 4.340 0.001 0.000 0.213 303 R C 1.861 178.177 176.300 0.026 0.000 1.059 303 R CA 0.863 56.975 56.100 0.020 0.000 0.997 303 R CB 0.010 30.318 30.300 0.015 0.000 0.884 303 R HN 0.042 nan 8.270 nan 0.000 0.462 304 R N -0.316 120.199 120.500 0.025 0.000 2.317 304 R HA 0.067 4.407 4.340 0.001 0.000 0.208 304 R C 1.952 178.297 176.300 0.076 0.000 0.914 304 R CA 0.054 56.179 56.100 0.041 0.000 1.060 304 R CB 0.099 30.407 30.300 0.013 0.000 1.015 304 R HN 0.088 nan 8.270 nan 0.000 0.498 305 R N 1.028 121.558 120.500 0.050 0.000 2.073 305 R HA -0.114 4.227 4.340 0.001 0.000 0.234 305 R C 1.969 178.297 176.300 0.047 0.000 1.134 305 R CA 1.570 57.694 56.100 0.040 0.000 0.952 305 R CB -0.237 30.074 30.300 0.019 0.000 0.850 305 R HN 0.188 nan 8.270 nan 0.000 0.433 306 A N 0.630 123.481 122.820 0.051 0.000 1.881 306 A HA -0.302 4.019 4.320 0.001 0.000 0.219 306 A C 2.107 179.726 177.584 0.058 0.000 1.215 306 A CA 1.878 53.943 52.037 0.047 0.000 0.648 306 A CB -1.299 17.734 19.000 0.055 0.000 0.832 306 A HN 0.666 nan 8.150 nan 0.000 0.455 307 Y N 0.716 121.011 120.300 -0.008 0.000 2.145 307 Y HA -0.203 4.348 4.550 0.001 0.000 0.286 307 Y C 2.641 178.535 175.900 -0.010 0.000 1.145 307 Y CA 2.584 60.679 58.100 -0.008 0.000 1.148 307 Y CB -0.320 38.136 38.460 -0.007 0.000 0.981 307 Y HN 0.248 nan 8.280 nan 0.000 0.507 308 V N -1.424 118.591 119.914 0.169 0.000 2.343 308 V HA -0.256 3.865 4.120 0.001 0.000 0.247 308 V C 1.821 177.900 176.094 -0.024 0.000 1.051 308 V CA 2.294 64.643 62.300 0.081 0.000 1.036 308 V CB -0.890 30.984 31.823 0.084 0.000 0.654 308 V HN 0.485 nan 8.190 nan 0.000 0.451 309 E N 1.253 121.437 120.200 -0.025 0.000 2.110 309 E HA -0.089 4.262 4.350 0.001 0.000 0.193 309 E C 2.360 178.912 176.600 -0.079 0.000 0.988 309 E CA 1.365 57.739 56.400 -0.044 0.000 0.804 309 E CB -0.372 29.311 29.700 -0.030 0.000 0.745 309 E HN 0.746 nan 8.360 nan 0.000 0.458 310 A N 1.331 124.078 122.820 -0.121 0.000 2.014 310 A HA -0.068 4.253 4.320 0.001 0.000 0.218 310 A C 1.621 179.087 177.584 -0.197 0.000 1.163 310 A CA 0.783 52.729 52.037 -0.151 0.000 0.652 310 A CB -0.031 18.866 19.000 -0.172 0.000 0.808 310 A HN 0.120 nan 8.150 nan 0.000 0.449 311 N N -0.363 118.182 118.700 -0.258 0.000 2.214 311 N HA 0.140 4.881 4.740 0.001 0.000 0.214 311 N C 0.685 176.125 175.510 -0.117 0.000 1.132 311 N CA 0.639 53.548 53.050 -0.234 0.000 0.856 311 N CB 0.443 38.696 38.487 -0.391 0.000 1.020 311 N HN 0.485 nan 8.380 nan 0.000 0.509 312 G N 2.080 110.828 108.800 -0.087 0.000 2.386 312 G HA2 -0.271 3.690 3.960 0.001 0.000 0.295 312 G HA3 -0.271 3.690 3.960 0.001 0.000 0.295 312 G C -0.075 174.807 174.900 -0.031 0.000 0.979 312 G CA 0.183 45.253 45.100 -0.050 0.000 1.193 312 G HN 0.345 nan 8.290 nan 0.000 0.508 313 I N 0.268 120.826 120.570 -0.019 0.000 2.353 313 I HA 0.451 4.622 4.170 0.001 0.000 0.293 313 I C 0.928 177.047 176.117 0.003 0.000 0.992 313 I CA -0.625 60.680 61.300 0.008 0.000 1.268 313 I CB 1.078 39.108 38.000 0.050 0.000 1.387 313 I HN 0.174 nan 8.210 nan 0.000 0.478 314 R N 5.808 126.308 120.500 0.000 0.000 2.832 314 R HA 0.572 4.912 4.340 0.001 0.000 0.271 314 R C -2.390 173.907 176.300 -0.005 0.000 0.996 314 R CA -1.702 54.394 56.100 -0.007 0.000 0.977 314 R CB 1.155 31.448 30.300 -0.012 0.000 1.168 314 R HN 0.406 nan 8.270 nan 0.000 0.482 315 P HA 0.203 nan 4.420 nan 0.000 0.275 315 P C -1.307 175.984 177.300 -0.015 0.000 1.227 315 P CA -0.448 62.643 63.100 -0.014 0.000 0.781 315 P CB 1.051 32.737 31.700 -0.023 0.000 0.906 316 A N 4.312 127.124 122.820 -0.013 0.000 2.260 316 A HA 0.582 4.902 4.320 0.001 0.000 0.314 316 A C 0.207 177.780 177.584 -0.017 0.000 1.257 316 A CA -0.674 51.355 52.037 -0.014 0.000 0.871 316 A CB 0.242 19.236 19.000 -0.010 0.000 1.166 316 A HN 0.442 nan 8.150 nan 0.000 0.522 317 M N 2.363 121.951 119.600 -0.020 0.000 2.342 317 M HA 0.467 4.948 4.480 0.001 0.000 0.332 317 M C -0.323 175.965 176.300 -0.020 0.000 1.166 317 M CA -0.059 55.227 55.300 -0.023 0.000 1.086 317 M CB 0.743 33.327 32.600 -0.027 0.000 1.541 317 M HN 0.570 nan 8.290 nan 0.000 0.462 318 L N 0.224 121.434 121.223 -0.021 0.000 2.304 318 L HA 0.440 4.780 4.340 0.001 0.000 0.268 318 L C 1.519 178.378 176.870 -0.018 0.000 1.010 318 L CA -0.500 54.329 54.840 -0.018 0.000 0.813 318 L CB 1.374 43.422 42.059 -0.017 0.000 1.315 318 L HN 0.891 nan 8.230 nan 0.000 0.445 319 S N -0.369 115.322 115.700 -0.015 0.000 2.374 319 S HA -0.219 4.251 4.470 0.001 0.000 0.227 319 S C 1.667 176.258 174.600 -0.015 0.000 1.037 319 S CA 1.323 59.514 58.200 -0.014 0.000 1.024 319 S CB -0.947 62.246 63.200 -0.011 0.000 0.861 319 S HN 0.868 nan 8.310 nan 0.000 0.456 320 C N 0.382 119.673 119.300 -0.016 0.000 2.525 320 C HA 0.320 4.781 4.460 0.001 0.000 0.279 320 C C 1.278 176.255 174.990 -0.022 0.000 1.437 320 C CA -0.262 58.746 59.018 -0.016 0.000 1.704 320 C CB -1.631 26.100 27.740 -0.015 0.000 1.672 320 C HN 0.370 nan 8.230 nan 0.000 0.582 321 D N 0.782 121.166 120.400 -0.027 0.000 2.349 321 D HA -0.000 4.640 4.640 0.001 0.000 0.214 321 D C 1.996 178.270 176.300 -0.043 0.000 1.063 321 D CA 0.318 54.296 54.000 -0.037 0.000 0.847 321 D CB -0.154 40.624 40.800 -0.037 0.000 0.933 321 D HN 0.758 nan 8.370 nan 0.000 0.513 322 E N 1.194 121.374 120.200 -0.034 0.000 2.049 322 E HA -0.237 4.114 4.350 0.001 0.000 0.198 322 E C 1.884 178.453 176.600 -0.052 0.000 1.007 322 E CA 1.437 57.815 56.400 -0.036 0.000 0.809 322 E CB 0.164 29.851 29.700 -0.023 0.000 0.749 322 E HN 0.152 nan 8.360 nan 0.000 0.450 323 A N 1.033 123.823 122.820 -0.050 0.000 1.898 323 A HA -0.042 4.279 4.320 0.001 0.000 0.216 323 A C 2.414 179.923 177.584 -0.126 0.000 1.181 323 A CA 1.784 53.779 52.037 -0.071 0.000 0.620 323 A CB -0.844 18.131 19.000 -0.041 0.000 0.819 323 A HN 0.442 nan 8.150 nan 0.000 0.442 324 A N -0.394 122.359 122.820 -0.112 0.000 1.873 324 A HA -0.100 4.221 4.320 0.001 0.000 0.218 324 A C 2.257 179.744 177.584 -0.162 0.000 1.193 324 A CA 2.079 54.030 52.037 -0.143 0.000 0.629 324 A CB -1.132 17.807 19.000 -0.102 0.000 0.826 324 A HN 0.425 nan 8.150 nan 0.000 0.447 325 V N 0.147 119.990 119.914 -0.118 0.000 2.295 325 V HA -0.268 3.853 4.120 0.001 0.000 0.246 325 V C 2.757 178.776 176.094 -0.126 0.000 1.049 325 V CA 2.168 64.404 62.300 -0.107 0.000 1.024 325 V CB -0.852 30.927 31.823 -0.073 0.000 0.648 325 V HN 0.465 nan 8.190 nan 0.000 0.447 326 R N -0.014 120.409 120.500 -0.127 0.000 2.113 326 R HA -0.146 4.195 4.340 0.001 0.000 0.244 326 R C 2.193 178.346 176.300 -0.244 0.000 1.142 326 R CA 1.455 57.471 56.100 -0.141 0.000 0.953 326 R CB -1.499 28.734 30.300 -0.112 0.000 0.860 326 R HN 0.450 nan 8.270 nan 0.000 0.438 327 V N 0.533 120.212 119.914 -0.392 0.000 2.358 327 V HA -0.200 3.920 4.120 0.001 0.000 0.246 327 V C 2.545 178.345 176.094 -0.490 0.000 1.047 327 V CA 1.979 63.827 62.300 -0.753 0.000 1.035 327 V CB -0.583 30.637 31.823 -1.006 0.000 0.658 327 V HN 0.383 nan 8.190 nan 0.000 0.452 328 S N -0.214 115.304 115.700 -0.303 0.000 2.359 328 S HA -0.233 4.238 4.470 0.001 0.000 0.224 328 S C 2.201 176.730 174.600 -0.118 0.000 1.035 328 S CA 1.476 59.567 58.200 -0.182 0.000 1.018 328 S CB -0.217 62.897 63.200 -0.142 0.000 0.876 328 S HN 0.477 nan 8.310 nan 0.000 0.448 329 R N 1.184 121.617 120.500 -0.112 0.000 2.092 329 R HA 0.047 4.388 4.340 0.001 0.000 0.231 329 R C 2.184 178.469 176.300 -0.025 0.000 1.119 329 R CA 1.214 57.280 56.100 -0.058 0.000 0.970 329 R CB -0.913 29.356 30.300 -0.050 0.000 0.864 329 R HN 0.646 nan 8.270 nan 0.000 0.440 330 E N 0.457 120.633 120.200 -0.040 0.000 2.152 330 E HA -0.065 4.286 4.350 0.001 0.000 0.192 330 E C 2.160 178.834 176.600 0.123 0.000 0.983 330 E CA 0.694 57.129 56.400 0.057 0.000 0.818 330 E CB -0.104 29.659 29.700 0.106 0.000 0.758 330 E HN 0.311 nan 8.360 nan 0.000 0.467 331 I N 1.499 122.126 120.570 0.094 0.000 2.202 331 I HA -0.262 3.909 4.170 0.001 0.000 0.242 331 I C 2.771 178.959 176.117 0.118 0.000 1.091 331 I CA 1.211 62.612 61.300 0.169 0.000 1.368 331 I CB -0.271 37.818 38.000 0.149 0.000 1.058 331 I HN 0.120 nan 8.210 nan 0.000 0.410 332 E N 1.631 121.865 120.200 0.056 0.000 2.118 332 E HA -0.295 4.055 4.350 0.001 0.000 0.195 332 E C 2.166 178.798 176.600 0.052 0.000 0.992 332 E CA 1.445 57.869 56.400 0.041 0.000 0.804 332 E CB 0.002 29.707 29.700 0.009 0.000 0.741 332 E HN 0.354 nan 8.360 nan 0.000 0.458 333 K N 0.085 120.521 120.400 0.059 0.000 2.097 333 K HA -0.075 4.245 4.320 0.001 0.000 0.205 333 K C 2.268 178.914 176.600 0.077 0.000 1.050 333 K CA 1.014 57.337 56.287 0.061 0.000 0.938 333 K CB -0.000 32.538 32.500 0.064 0.000 0.718 333 K HN 0.213 nan 8.250 nan 0.000 0.442 334 L N 0.531 121.816 121.223 0.104 0.000 2.093 334 L HA -0.166 4.174 4.340 0.001 0.000 0.208 334 L C 2.116 179.045 176.870 0.098 0.000 1.085 334 L CA 1.195 56.102 54.840 0.110 0.000 0.755 334 L CB -0.289 41.858 42.059 0.146 0.000 0.904 334 L HN 0.225 nan 8.230 nan 0.000 0.435 335 E N -0.030 120.230 120.200 0.100 0.000 2.023 335 E HA -0.286 4.065 4.350 0.001 0.000 0.196 335 E C 2.231 178.865 176.600 0.058 0.000 1.003 335 E CA 1.474 57.923 56.400 0.082 0.000 0.809 335 E CB -0.128 29.615 29.700 0.071 0.000 0.755 335 E HN 0.518 nan 8.360 nan 0.000 0.449 336 Q N 0.207 120.036 119.800 0.048 0.000 2.135 336 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 336 Q C 2.272 178.295 176.000 0.039 0.000 0.981 336 Q CA 0.796 56.621 55.803 0.036 0.000 0.856 336 Q CB -0.086 28.671 28.738 0.031 0.000 0.902 336 Q HN 0.243 nan 8.270 nan 0.000 0.425 337 L N 0.972 122.224 121.223 0.049 0.000 2.083 337 L HA -0.183 4.157 4.340 0.001 0.000 0.209 337 L C 1.981 178.880 176.870 0.049 0.000 1.083 337 L CA 1.783 56.653 54.840 0.049 0.000 0.752 337 L CB -0.526 41.568 42.059 0.058 0.000 0.899 337 L HN 0.331 nan 8.230 nan 0.000 0.433 338 E N -0.348 119.885 120.200 0.054 0.000 2.072 338 E HA -0.035 4.316 4.350 0.001 0.000 0.190 338 E C 0.922 177.549 176.600 0.044 0.000 0.982 338 E CA 0.494 56.926 56.400 0.054 0.000 0.803 338 E CB 0.013 29.750 29.700 0.062 0.000 0.755 338 E HN 0.443 nan 8.360 nan 0.000 0.453 339 A N 1.160 124.003 122.820 0.037 0.000 2.500 339 A HA 0.361 4.681 4.320 0.001 0.000 0.285 339 A C -0.051 177.549 177.584 0.028 0.000 1.183 339 A CA 0.586 52.640 52.037 0.028 0.000 0.851 339 A CB -0.374 18.639 19.000 0.021 0.000 1.091 339 A HN 0.259 nan 8.150 nan 0.000 0.521 340 A N 0.000 122.837 122.820 0.028 0.000 2.254 340 A HA 0.000 4.321 4.320 0.001 0.000 0.244 340 A CA 0.000 52.052 52.037 0.025 0.000 0.836 340 A CB 0.000 19.012 19.000 0.020 0.000 0.831 340 A HN 0.000 nan 8.150 nan 0.000 0.486