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 2il2_1_A DATA FIRST_RESID -2 DATA SEQUENCE LGNTTSSVIL TNYMDTQYYG EIGIGTPPQT FKVVFDTGSS NVWVPSSKcS DATA SEQUENCE RLYTAcVYHK LFDASDSSSY KHNGTELTLR YSTGTVSGFL SQDIITVGGI DATA SEQUENCE TVTQMFGEVT EMPALPFMLA EFDGVVGMGF IEQAIGRVTP IFDNIISQGV DATA SEQUENCE LKEDVFSFYY NRDSENSQSL GGQIVLGGSD PQHYEGNFHY INLIKTGVWQ DATA SEQUENCE IQMKGVSVGS STLLcEDGcL ALVDTGASYI SGSTSSIEKL MEALGAKKRL DATA SEQUENCE FDYVVKcNEG PTLPDISFHL GGKEYTLTSA DYVFQESYSS KKLcTLAIHA DATA SEQUENCE MDIPPPTGPT WALGATFIRK FYTEFDRRNN RIGFALAR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.873 176.870 0.005 0.000 1.165 -2 L CA 0.000 54.842 54.840 0.003 0.000 0.813 -2 L CB 0.000 42.065 42.059 0.010 0.000 0.961 -1 G N 1.642 110.445 108.800 0.006 0.000 3.099 -1 G HA2 0.317 4.289 3.960 0.019 0.000 0.151 -1 G HA3 0.317 4.289 3.960 0.019 0.000 0.151 -1 G C -0.297 174.611 174.900 0.014 0.000 1.265 -1 G CA 0.059 45.164 45.100 0.007 0.000 0.981 -1 G HN 0.564 nan 8.290 nan 0.000 0.601 0 N N -1.156 117.553 118.700 0.015 0.000 2.387 0 N HA 0.266 5.018 4.740 0.019 0.000 0.259 0 N C -0.758 174.766 175.510 0.023 0.000 1.369 0 N CA -0.097 52.965 53.050 0.020 0.000 0.867 0 N CB 1.141 39.637 38.487 0.016 0.000 1.341 0 N HN 0.284 nan 8.380 nan 0.000 0.495 1 T N 0.113 114.683 114.554 0.025 0.000 2.867 1 T HA 0.498 4.859 4.350 0.019 0.000 0.282 1 T C -0.188 174.537 174.700 0.042 0.000 1.000 1 T CA -0.378 61.739 62.100 0.028 0.000 1.042 1 T CB 1.428 70.308 68.868 0.020 0.000 0.973 1 T HN 0.220 nan 8.240 nan 0.000 0.465 2 T N -0.395 114.186 114.554 0.045 0.000 2.876 2 T HA 0.722 5.084 4.350 0.019 0.000 0.289 2 T C -0.605 174.121 174.700 0.044 0.000 1.014 2 T CA -0.773 61.361 62.100 0.058 0.000 0.986 2 T CB 1.583 70.493 68.868 0.070 0.000 1.021 2 T HN 0.317 nan 8.240 nan 0.000 0.458 3 S N 1.795 117.520 115.700 0.042 0.000 2.502 3 S HA 0.748 5.230 4.470 0.019 0.000 0.304 3 S C -0.161 174.441 174.600 0.003 0.000 1.097 3 S CA -0.863 57.350 58.200 0.021 0.000 1.045 3 S CB 1.478 64.685 63.200 0.012 0.000 1.019 3 S HN 1.082 nan 8.310 nan 0.000 0.481 4 S N 1.780 117.478 115.700 -0.002 0.000 2.549 4 S HA 0.798 5.280 4.470 0.019 0.000 0.297 4 S C -0.677 173.890 174.600 -0.056 0.000 1.115 4 S CA -0.673 57.512 58.200 -0.026 0.000 1.059 4 S CB 1.183 64.394 63.200 0.019 0.000 1.046 4 S HN 0.386 nan 8.310 nan 0.000 0.506 5 V N 3.212 123.050 119.914 -0.127 0.000 2.448 5 V HA 0.414 4.545 4.120 0.019 0.000 0.295 5 V C -0.148 175.903 176.094 -0.072 0.000 1.025 5 V CA -0.785 61.442 62.300 -0.121 0.000 0.859 5 V CB 1.220 32.883 31.823 -0.267 0.000 0.988 5 V HN 0.909 nan 8.190 nan 0.000 0.431 6 I N 5.640 126.210 120.570 0.000 0.000 2.496 6 I HA 0.268 4.449 4.170 0.019 0.000 0.285 6 I C -0.192 175.951 176.117 0.042 0.000 1.080 6 I CA 0.191 61.510 61.300 0.032 0.000 1.404 6 I CB 0.655 38.681 38.000 0.045 0.000 1.403 6 I HN 0.381 nan 8.210 nan 0.000 0.539 7 L N 5.496 126.747 121.223 0.047 0.000 2.334 7 L HA 0.517 4.869 4.340 0.019 0.000 0.272 7 L C -0.041 176.786 176.870 -0.072 0.000 1.020 7 L CA -0.682 54.176 54.840 0.030 0.000 0.812 7 L CB 1.754 43.892 42.059 0.132 0.000 1.264 7 L HN 0.478 nan 8.230 nan 0.000 0.439 8 T N 0.980 115.350 114.554 -0.307 0.000 2.795 8 T HA 0.202 4.563 4.350 0.019 0.000 0.282 8 T C -0.191 174.204 174.700 -0.508 0.000 0.980 8 T CA -0.431 61.413 62.100 -0.428 0.000 1.012 8 T CB 0.904 69.379 68.868 -0.655 0.000 0.936 8 T HN 0.382 nan 8.240 nan 0.000 0.457 9 N N 2.473 120.959 118.700 -0.356 0.000 2.439 9 N HA 0.109 4.861 4.740 0.019 0.000 0.249 9 N C -1.496 173.845 175.510 -0.281 0.000 1.003 9 N CA -0.562 52.157 53.050 -0.551 0.000 0.942 9 N CB 0.218 38.448 38.487 -0.427 0.000 1.115 9 N HN 0.605 nan 8.380 nan 0.000 0.505 10 Y N 5.453 125.549 120.300 -0.340 0.000 2.454 10 Y HA 0.283 4.844 4.550 0.020 0.000 0.345 10 Y C 0.857 176.684 175.900 -0.121 0.000 0.970 10 Y CA -0.291 57.742 58.100 -0.113 0.000 1.204 10 Y CB 0.241 38.752 38.460 0.087 0.000 1.122 10 Y HN 0.683 nan 8.280 nan 0.000 0.514 11 M N 4.539 123.837 119.600 -0.504 0.000 2.762 11 M HA -0.376 4.115 4.480 0.019 0.000 0.190 11 M C 0.092 176.319 176.300 -0.122 0.000 0.586 11 M CA 1.468 56.520 55.300 -0.414 0.000 0.620 11 M CB -1.012 31.157 32.600 -0.717 0.000 2.269 11 M HN 0.808 nan 8.290 nan 0.000 0.563 12 D N -1.822 118.504 120.400 -0.124 0.000 3.077 12 D HA -0.186 4.466 4.640 0.019 0.000 0.217 12 D C 1.090 177.482 176.300 0.153 0.000 1.162 12 D CA 1.945 55.964 54.000 0.032 0.000 0.943 12 D CB -1.017 39.914 40.800 0.220 0.000 1.122 12 D HN 0.838 nan 8.370 nan 0.000 0.413 13 T N -4.638 109.929 114.554 0.023 0.000 2.964 13 T HA 0.208 4.569 4.350 0.019 0.000 0.249 13 T C 0.657 175.423 174.700 0.109 0.000 1.000 13 T CA -0.142 62.032 62.100 0.123 0.000 0.992 13 T CB 0.640 69.546 68.868 0.065 0.000 1.087 13 T HN 0.114 nan 8.240 nan 0.000 0.489 14 Q N 0.216 120.045 119.800 0.049 0.000 2.337 14 Q HA 0.564 4.916 4.340 0.019 0.000 0.270 14 Q C -2.043 173.895 176.000 -0.104 0.000 1.043 14 Q CA -0.793 55.110 55.803 0.167 0.000 0.794 14 Q CB 2.373 31.398 28.738 0.477 0.000 1.281 14 Q HN 0.412 nan 8.270 nan 0.000 0.446 15 Y N 2.028 122.307 120.300 -0.035 0.000 2.338 15 Y HA 0.480 5.042 4.550 0.019 0.000 0.333 15 Y C -0.912 175.006 175.900 0.030 0.000 0.968 15 Y CA -0.841 57.139 58.100 -0.199 0.000 1.123 15 Y CB 1.302 39.358 38.460 -0.673 0.000 1.165 15 Y HN 0.544 nan 8.280 nan 0.000 0.452 16 Y N 0.131 120.522 120.300 0.152 0.000 2.581 16 Y HA 0.965 5.527 4.550 0.021 0.000 0.337 16 Y C -0.475 175.545 175.900 0.200 0.000 1.108 16 Y CA -1.601 56.583 58.100 0.140 0.000 1.033 16 Y CB 1.371 39.873 38.460 0.069 0.000 1.318 16 Y HN 0.669 nan 8.280 nan 0.000 0.459 17 G N 0.294 109.364 108.800 0.449 0.000 3.015 17 G HA2 0.513 4.485 3.960 0.019 0.000 0.281 17 G HA3 0.513 4.485 3.960 0.019 0.000 0.281 17 G C -1.935 173.169 174.900 0.339 0.000 1.386 17 G CA -1.120 44.211 45.100 0.385 0.000 0.959 17 G HN 0.803 nan 8.290 nan 0.000 0.522 18 E N -0.567 119.789 120.200 0.261 0.000 2.191 18 E HA 0.539 4.900 4.350 0.019 0.000 0.278 18 E C -0.389 176.318 176.600 0.180 0.000 0.972 18 E CA -0.620 55.891 56.400 0.184 0.000 0.804 18 E CB 1.370 31.149 29.700 0.132 0.000 1.110 18 E HN 0.505 nan 8.360 nan 0.000 0.394 19 I N -0.128 120.523 120.570 0.135 0.000 2.846 19 I HA 0.775 4.956 4.170 0.019 0.000 0.307 19 I C -0.096 176.090 176.117 0.115 0.000 1.053 19 I CA -1.095 60.270 61.300 0.108 0.000 1.050 19 I CB 2.189 40.214 38.000 0.042 0.000 1.239 19 I HN 0.492 nan 8.210 nan 0.000 0.439 20 G N 4.670 113.523 108.800 0.088 0.000 2.417 20 G HA2 0.707 4.679 3.960 0.019 0.000 0.320 20 G HA3 0.707 4.679 3.960 0.019 0.000 0.320 20 G C -0.928 174.024 174.900 0.087 0.000 1.204 20 G CA -0.681 44.479 45.100 0.101 0.000 0.923 20 G HN 0.595 nan 8.290 nan 0.000 0.466 21 I N 2.063 122.730 120.570 0.161 0.000 2.406 21 I HA 0.699 4.881 4.170 0.019 0.000 0.290 21 I C 0.717 177.002 176.117 0.281 0.000 0.999 21 I CA -0.299 61.044 61.300 0.072 0.000 1.124 21 I CB 1.603 39.455 38.000 -0.247 0.000 1.289 21 I HN 0.953 nan 8.210 nan 0.000 0.441 22 G N 4.250 113.193 108.800 0.240 0.000 2.631 22 G HA2 -0.106 3.865 3.960 0.019 0.000 0.504 22 G HA3 -0.106 3.865 3.960 0.019 0.000 0.504 22 G C -0.670 174.347 174.900 0.195 0.000 1.306 22 G CA -0.902 44.387 45.100 0.314 0.000 0.897 22 G HN 0.573 nan 8.290 nan 0.000 0.520 23 T N 3.333 117.992 114.554 0.175 0.000 2.906 23 T HA 0.651 5.013 4.350 0.019 0.000 0.302 23 T C -2.324 172.428 174.700 0.087 0.000 1.002 23 T CA -0.447 61.721 62.100 0.114 0.000 0.988 23 T CB 2.484 71.416 68.868 0.106 0.000 0.972 23 T HN 0.663 nan 8.240 nan 0.000 0.447 24 P HA 0.302 nan 4.420 nan 0.000 0.272 24 P C -2.841 174.506 177.300 0.078 0.000 1.240 24 P CA -1.671 61.463 63.100 0.058 0.000 0.791 24 P CB -0.489 31.230 31.700 0.033 0.000 0.978 25 P HA 0.144 nan 4.420 nan 0.000 0.268 25 P C -0.565 176.779 177.300 0.074 0.000 1.204 25 P CA 0.431 63.586 63.100 0.091 0.000 0.768 25 P CB 0.246 31.985 31.700 0.065 0.000 0.842 26 Q N 0.949 120.831 119.800 0.137 0.000 2.325 26 Q HA 0.388 4.739 4.340 0.019 0.000 0.262 26 Q C 0.135 176.104 176.000 -0.051 0.000 0.968 26 Q CA -0.603 55.229 55.803 0.048 0.000 0.877 26 Q CB 1.258 30.139 28.738 0.238 0.000 1.253 26 Q HN 0.459 nan 8.270 nan 0.000 0.448 27 T N -0.666 113.718 114.554 -0.284 0.000 2.909 27 T HA 0.703 5.064 4.350 0.019 0.000 0.286 27 T C -0.475 173.853 174.700 -0.620 0.000 1.002 27 T CA -0.380 61.579 62.100 -0.234 0.000 1.074 27 T CB 0.549 69.349 68.868 -0.114 0.000 0.984 27 T HN 0.308 nan 8.240 nan 0.000 0.495 28 F N 0.077 120.013 119.950 -0.023 0.000 2.591 28 F HA 0.470 5.008 4.527 0.019 0.000 0.309 28 F C 0.165 175.937 175.800 -0.047 0.000 1.098 28 F CA -1.241 56.727 58.000 -0.052 0.000 0.937 28 F CB 2.430 41.361 39.000 -0.116 0.000 1.250 28 F HN 0.458 nan 8.300 nan 0.000 0.447 29 K N 2.905 123.370 120.400 0.109 0.000 2.276 29 K HA 0.629 4.961 4.320 0.019 0.000 0.285 29 K C -0.946 175.652 176.600 -0.003 0.000 1.062 29 K CA -0.618 55.711 56.287 0.070 0.000 0.918 29 K CB 1.371 33.809 32.500 -0.103 0.000 1.055 29 K HN 0.456 nan 8.250 nan 0.000 0.477 30 V N -0.273 119.607 119.914 -0.056 0.000 2.789 30 V HA 0.453 4.585 4.120 0.019 0.000 0.311 30 V C -0.251 175.616 176.094 -0.378 0.000 1.073 30 V CA -1.173 60.936 62.300 -0.319 0.000 0.921 30 V CB 1.753 33.254 31.823 -0.537 0.000 1.009 30 V HN 0.355 nan 8.190 nan 0.000 0.426 31 V N 4.214 123.821 119.914 -0.512 0.000 2.530 31 V HA 0.373 4.505 4.120 0.019 0.000 0.282 31 V C -0.231 175.619 176.094 -0.406 0.000 1.048 31 V CA 0.146 62.209 62.300 -0.394 0.000 0.997 31 V CB 0.688 32.134 31.823 -0.627 0.000 0.987 31 V HN 0.722 nan 8.190 nan 0.000 0.477 32 F N 3.390 123.365 119.950 0.042 0.000 2.404 32 F HA 0.407 4.947 4.527 0.021 0.000 0.358 32 F C 0.311 176.172 175.800 0.102 0.000 1.120 32 F CA -0.485 57.565 58.000 0.083 0.000 1.144 32 F CB 0.883 39.962 39.000 0.131 0.000 1.133 32 F HN 0.436 nan 8.300 nan 0.000 0.495 33 D N 1.957 122.406 120.400 0.082 0.000 2.462 33 D HA 0.139 4.790 4.640 0.019 0.000 0.245 33 D C 0.840 177.115 176.300 -0.042 0.000 1.122 33 D CA -0.480 53.510 54.000 -0.016 0.000 0.864 33 D CB 1.232 42.020 40.800 -0.019 0.000 1.098 33 D HN 0.536 nan 8.370 nan 0.000 0.541 34 T N -0.036 114.406 114.554 -0.187 0.000 3.118 34 T HA 0.097 4.459 4.350 0.019 0.000 0.260 34 T C 1.602 176.396 174.700 0.156 0.000 1.139 34 T CA 0.422 62.434 62.100 -0.148 0.000 1.085 34 T CB 0.095 68.545 68.868 -0.697 0.000 0.934 34 T HN 0.325 nan 8.240 nan 0.000 0.518 35 G N 1.029 109.900 108.800 0.118 0.000 3.233 35 G HA2 0.410 4.382 3.960 0.019 0.000 0.227 35 G HA3 0.410 4.382 3.960 0.019 0.000 0.227 35 G C 0.261 175.294 174.900 0.221 0.000 1.175 35 G CA 0.096 45.309 45.100 0.188 0.000 0.781 35 G HN 0.806 nan 8.290 nan 0.000 0.542 36 S N -2.092 113.740 115.700 0.220 0.000 2.596 36 S HA 0.582 5.063 4.470 0.019 0.000 0.270 36 S C -0.065 174.648 174.600 0.189 0.000 1.155 36 S CA -0.287 58.051 58.200 0.231 0.000 0.827 36 S CB 1.755 65.178 63.200 0.372 0.000 1.130 36 S HN -0.062 nan 8.310 nan 0.000 0.467 37 S N 0.739 116.536 115.700 0.161 0.000 2.730 37 S HA 0.381 4.863 4.470 0.019 0.000 0.244 37 S C -0.387 174.282 174.600 0.115 0.000 1.022 37 S CA -0.436 57.846 58.200 0.136 0.000 1.014 37 S CB -0.393 62.888 63.200 0.134 0.000 0.963 37 S HN 0.705 nan 8.310 nan 0.000 0.540 38 N N 0.695 119.476 118.700 0.135 0.000 2.384 38 N HA 0.570 5.321 4.740 0.019 0.000 0.301 38 N C -1.055 174.544 175.510 0.148 0.000 1.133 38 N CA -0.513 52.618 53.050 0.134 0.000 0.853 38 N CB 1.490 40.059 38.487 0.137 0.000 1.241 38 N HN -0.119 nan 8.380 nan 0.000 0.502 39 V N 2.230 122.213 119.914 0.116 0.000 2.472 39 V HA 0.593 4.725 4.120 0.019 0.000 0.290 39 V C -0.576 175.620 176.094 0.170 0.000 1.037 39 V CA -0.528 61.799 62.300 0.045 0.000 0.908 39 V CB 0.402 32.224 31.823 -0.002 0.000 0.985 39 V HN 0.663 nan 8.190 nan 0.000 0.454 40 W N 4.846 126.101 121.300 -0.076 0.000 3.167 40 W HA 0.846 5.524 4.660 0.029 0.000 0.324 40 W C -1.639 174.750 176.519 -0.216 0.000 1.230 40 W CA -1.153 56.133 57.345 -0.099 0.000 1.184 40 W CB 1.232 30.634 29.460 -0.097 0.000 1.414 40 W HN 0.571 nan 8.180 nan 0.000 0.551 41 V N -1.680 118.221 119.914 -0.022 0.000 3.078 41 V HA 0.716 4.848 4.120 0.019 0.000 0.311 41 V C -2.908 173.247 176.094 0.101 0.000 1.138 41 V CA -3.036 59.100 62.300 -0.273 0.000 1.007 41 V CB 1.761 32.986 31.823 -0.997 0.000 1.045 41 V HN 0.325 nan 8.190 nan 0.000 0.432 42 P HA 0.306 nan 4.420 nan 0.000 0.271 42 P C -0.491 176.906 177.300 0.161 0.000 1.218 42 P CA 0.333 63.525 63.100 0.154 0.000 0.780 42 P CB 0.863 32.663 31.700 0.167 0.000 0.901 43 S N 0.641 116.408 115.700 0.111 0.000 2.608 43 S HA 0.260 4.742 4.470 0.019 0.000 0.291 43 S C 1.401 176.095 174.600 0.157 0.000 1.146 43 S CA -0.193 58.099 58.200 0.154 0.000 1.043 43 S CB 0.375 63.614 63.200 0.066 0.000 1.037 43 S HN 0.441 nan 8.310 nan 0.000 0.520 44 S N 3.265 119.059 115.700 0.158 0.000 2.469 44 S HA -0.033 4.449 4.470 0.019 0.000 0.238 44 S C 1.126 175.792 174.600 0.110 0.000 0.998 44 S CA 0.777 59.039 58.200 0.104 0.000 0.957 44 S CB -0.394 62.833 63.200 0.044 0.000 0.764 44 S HN 0.753 nan 8.310 nan 0.000 0.514 45 K N 0.357 120.850 120.400 0.155 0.000 2.487 45 K HA 0.209 4.541 4.320 0.019 0.000 0.192 45 K C 0.477 177.167 176.600 0.150 0.000 1.027 45 K CA -0.111 56.276 56.287 0.166 0.000 1.054 45 K CB -0.216 32.441 32.500 0.262 0.000 0.824 45 K HN 0.451 nan 8.250 nan 0.000 0.510 46 c N 2.144 120.819 118.600 0.124 0.000 2.651 46 c HA 0.132 4.714 4.570 0.019 0.000 0.410 46 c C 0.974 175.161 174.090 0.161 0.000 1.372 46 c CA -0.563 55.829 56.329 0.105 0.000 1.707 46 c CB -0.821 41.723 42.510 0.056 0.000 2.501 46 c HN 0.427 nan 8.230 nan 0.000 0.598 47 S N 5.047 120.883 115.700 0.227 0.000 2.558 47 S HA 0.080 4.562 4.470 0.019 0.000 0.293 47 S C 1.324 176.057 174.600 0.222 0.000 1.292 47 S CA -0.046 58.283 58.200 0.215 0.000 1.063 47 S CB 0.378 63.707 63.200 0.216 0.000 0.831 47 S HN 0.848 nan 8.310 nan 0.000 0.499 48 R N 4.076 124.654 120.500 0.130 0.000 2.323 48 R HA 0.133 4.484 4.340 0.019 0.000 0.198 48 R C 1.441 177.790 176.300 0.081 0.000 0.988 48 R CA 0.304 56.471 56.100 0.112 0.000 1.041 48 R CB -0.838 29.505 30.300 0.071 0.000 0.926 48 R HN 0.671 nan 8.270 nan 0.000 0.476 49 L N -0.316 120.928 121.223 0.035 0.000 2.376 49 L HA -0.038 4.313 4.340 0.019 0.000 0.219 49 L C 0.156 176.951 176.870 -0.125 0.000 1.133 49 L CA 0.599 55.403 54.840 -0.060 0.000 0.816 49 L CB -0.226 41.754 42.059 -0.131 0.000 0.933 49 L HN 0.028 nan 8.230 nan 0.000 0.449 50 Y N 0.114 120.448 120.300 0.056 0.000 2.585 50 Y HA 0.013 4.567 4.550 0.006 0.000 0.354 50 Y C 1.816 177.775 175.900 0.098 0.000 1.024 50 Y CA -0.122 58.018 58.100 0.068 0.000 1.321 50 Y CB 0.281 38.776 38.460 0.058 0.000 1.151 50 Y HN -0.064 nan 8.280 nan 0.000 0.525 51 T N 1.463 116.144 114.554 0.213 0.000 2.833 51 T HA -0.256 4.106 4.350 0.019 0.000 0.269 51 T C 2.187 177.067 174.700 0.300 0.000 1.054 51 T CA 1.426 63.659 62.100 0.223 0.000 1.135 51 T CB -0.081 68.873 68.868 0.143 0.000 0.869 51 T HN 0.786 nan 8.240 nan 0.000 0.466 52 A N 0.640 123.628 122.820 0.281 0.000 1.948 52 A HA -0.180 4.152 4.320 0.019 0.000 0.220 52 A C 2.662 180.488 177.584 0.404 0.000 1.177 52 A CA 1.669 53.912 52.037 0.343 0.000 0.636 52 A CB -1.339 17.836 19.000 0.291 0.000 0.815 52 A HN 0.649 nan 8.150 nan 0.000 0.449 53 c N -1.428 117.345 118.600 0.288 0.000 2.457 53 c HA -0.010 4.571 4.570 0.019 0.000 0.278 53 c C 2.691 176.899 174.090 0.196 0.000 1.309 53 c CA 0.795 57.261 56.329 0.230 0.000 1.735 53 c CB -1.181 41.436 42.510 0.177 0.000 1.992 53 c HN 0.481 nan 8.230 nan 0.000 0.493 54 V N -0.737 119.290 119.914 0.188 0.000 2.392 54 V HA -0.243 3.888 4.120 0.019 0.000 0.249 54 V C 1.717 177.768 176.094 -0.071 0.000 1.059 54 V CA 1.990 64.330 62.300 0.067 0.000 1.051 54 V CB -0.764 31.113 31.823 0.090 0.000 0.658 54 V HN 0.590 nan 8.190 nan 0.000 0.455 55 Y N -1.542 118.754 120.300 -0.006 0.000 2.461 55 Y HA 0.261 4.821 4.550 0.017 0.000 0.277 55 Y C 0.930 176.579 175.900 -0.419 0.000 1.182 55 Y CA -0.240 57.754 58.100 -0.176 0.000 1.276 55 Y CB -0.072 38.263 38.460 -0.208 0.000 1.087 55 Y HN 0.411 nan 8.280 nan 0.000 0.519 56 H N -1.758 117.356 119.070 0.075 0.000 2.855 56 H HA 0.388 4.956 4.556 0.019 0.000 0.363 56 H C -0.569 174.779 175.328 0.033 0.000 1.185 56 H CA -1.485 54.587 56.048 0.040 0.000 1.174 56 H CB 1.028 30.825 29.762 0.058 0.000 1.857 56 H HN -0.304 nan 8.280 nan 0.000 0.565 57 K N 1.334 121.834 120.400 0.167 0.000 2.350 57 K HA 0.273 4.604 4.320 0.019 0.000 0.279 57 K C -1.382 175.407 176.600 0.316 0.000 1.027 57 K CA 0.009 56.350 56.287 0.090 0.000 0.969 57 K CB 0.097 32.511 32.500 -0.143 0.000 0.954 57 K HN 0.441 nan 8.250 nan 0.000 0.474 58 L N 5.559 126.941 121.223 0.265 0.000 2.333 58 L HA 0.428 4.779 4.340 0.019 0.000 0.280 58 L C -0.350 176.781 176.870 0.434 0.000 1.004 58 L CA -1.159 53.882 54.840 0.336 0.000 0.820 58 L CB 1.145 43.310 42.059 0.176 0.000 1.247 58 L HN 0.621 nan 8.230 nan 0.000 0.416 59 F N 3.261 123.452 119.950 0.402 0.000 2.504 59 F HA 0.108 4.645 4.527 0.017 0.000 0.369 59 F C 0.360 176.271 175.800 0.185 0.000 1.082 59 F CA 0.069 58.291 58.000 0.371 0.000 1.216 59 F CB 0.540 39.665 39.000 0.209 0.000 1.108 59 F HN 0.424 nan 8.300 nan 0.000 0.554 60 D N 5.548 125.614 120.400 -0.558 0.000 2.460 60 D HA 0.308 4.960 4.640 0.019 0.000 0.232 60 D C 0.721 176.487 176.300 -0.891 0.000 1.079 60 D CA 0.041 53.734 54.000 -0.511 0.000 0.864 60 D CB 1.649 42.300 40.800 -0.249 0.000 1.048 60 D HN 0.712 nan 8.370 nan 0.000 0.523 61 A N 2.636 124.984 122.820 -0.788 0.000 1.948 61 A HA -0.166 4.166 4.320 0.019 0.000 0.220 61 A C 2.106 179.408 177.584 -0.470 0.000 1.177 61 A CA 1.428 53.029 52.037 -0.727 0.000 0.636 61 A CB -0.196 18.235 19.000 -0.948 0.000 0.815 61 A HN 0.520 nan 8.150 nan 0.000 0.449 62 S N -0.159 115.354 115.700 -0.312 0.000 2.500 62 S HA -0.092 4.390 4.470 0.019 0.000 0.239 62 S C 0.755 175.283 174.600 -0.120 0.000 0.989 62 S CA 1.222 59.325 58.200 -0.162 0.000 0.951 62 S CB -0.236 62.896 63.200 -0.113 0.000 0.759 62 S HN 0.594 nan 8.310 nan 0.000 0.523 63 D N 0.332 120.632 120.400 -0.167 0.000 2.398 63 D HA 0.172 4.824 4.640 0.019 0.000 0.210 63 D C 0.063 176.331 176.300 -0.054 0.000 1.094 63 D CA 0.193 54.131 54.000 -0.103 0.000 0.839 63 D CB 0.491 41.219 40.800 -0.119 0.000 0.963 63 D HN 0.146 nan 8.370 nan 0.000 0.506 64 S N 0.103 115.781 115.700 -0.036 0.000 2.474 64 S HA 0.233 4.715 4.470 0.019 0.000 0.321 64 S C 1.223 175.916 174.600 0.156 0.000 1.080 64 S CA -0.565 57.693 58.200 0.097 0.000 1.106 64 S CB 1.003 64.339 63.200 0.227 0.000 0.984 64 S HN 0.056 nan 8.310 nan 0.000 0.464 65 S N 3.078 118.858 115.700 0.135 0.000 2.522 65 S HA -0.042 4.440 4.470 0.019 0.000 0.227 65 S C 1.353 176.048 174.600 0.159 0.000 0.986 65 S CA 0.729 59.007 58.200 0.130 0.000 0.929 65 S CB -0.247 63.006 63.200 0.088 0.000 0.769 65 S HN 0.774 nan 8.310 nan 0.000 0.529 66 S N -0.514 115.302 115.700 0.195 0.000 2.539 66 S HA 0.246 4.727 4.470 0.019 0.000 0.221 66 S C 0.194 174.941 174.600 0.245 0.000 0.987 66 S CA -0.840 57.469 58.200 0.183 0.000 0.929 66 S CB -0.844 62.449 63.200 0.155 0.000 0.832 66 S HN 0.592 nan 8.310 nan 0.000 0.492 67 Y N 3.614 124.030 120.300 0.193 0.000 2.712 67 Y HA 0.280 4.841 4.550 0.018 0.000 0.333 67 Y C -0.196 175.805 175.900 0.168 0.000 1.225 67 Y CA 0.184 58.425 58.100 0.234 0.000 1.499 67 Y CB 0.435 39.065 38.460 0.283 0.000 1.288 67 Y HN -0.040 nan 8.280 nan 0.000 0.575 68 K N 6.402 126.510 120.400 -0.487 0.000 2.426 68 K HA 0.117 4.449 4.320 0.019 0.000 0.254 68 K C -0.901 175.216 176.600 -0.806 0.000 0.936 68 K CA -0.762 55.196 56.287 -0.549 0.000 0.801 68 K CB 1.252 33.631 32.500 -0.201 0.000 1.139 68 K HN 0.839 nan 8.250 nan 0.000 0.424 69 H N 3.225 121.833 119.070 -0.770 0.000 2.815 69 H HA 0.050 4.616 4.556 0.017 0.000 0.350 69 H C -0.353 174.864 175.328 -0.185 0.000 1.080 69 H CA 1.141 56.949 56.048 -0.400 0.000 1.433 69 H CB 0.977 30.664 29.762 -0.125 0.000 1.432 69 H HN 0.718 nan 8.280 nan 0.000 0.592 70 N N 2.198 120.478 118.700 -0.700 0.000 3.233 70 N HA 0.022 4.773 4.740 0.019 0.000 0.244 70 N C 1.014 176.076 175.510 -0.746 0.000 1.007 70 N CA 0.919 53.632 53.050 -0.562 0.000 1.103 70 N CB 0.414 38.742 38.487 -0.266 0.000 1.573 70 N HN 0.852 nan 8.380 nan 0.000 0.694 71 G N 0.742 109.291 108.800 -0.418 0.000 2.175 71 G HA2 -0.200 3.771 3.960 0.019 0.000 0.244 71 G HA3 -0.200 3.771 3.960 0.019 0.000 0.244 71 G C -0.155 174.713 174.900 -0.053 0.000 0.982 71 G CA 0.607 45.570 45.100 -0.229 0.000 0.641 71 G HN 0.477 nan 8.290 nan 0.000 0.527 72 T N 1.543 116.071 114.554 -0.044 0.000 2.888 72 T HA 0.390 4.752 4.350 0.019 0.000 0.301 72 T C 0.515 175.238 174.700 0.037 0.000 1.001 72 T CA 0.147 62.238 62.100 -0.014 0.000 1.147 72 T CB 1.405 70.251 68.868 -0.036 0.000 0.931 72 T HN 0.411 nan 8.240 nan 0.000 0.541 73 E N 1.791 122.010 120.200 0.032 0.000 2.413 73 E HA 0.352 4.713 4.350 0.019 0.000 0.263 73 E C -0.157 176.442 176.600 -0.003 0.000 1.015 73 E CA -0.139 56.284 56.400 0.039 0.000 0.916 73 E CB 0.342 30.053 29.700 0.018 0.000 0.947 73 E HN 0.511 nan 8.360 nan 0.000 0.440 74 L N -0.270 120.937 121.223 -0.026 0.000 2.506 74 L HA 0.658 5.010 4.340 0.019 0.000 0.257 74 L C -1.108 175.695 176.870 -0.112 0.000 0.964 74 L CA -0.755 54.044 54.840 -0.069 0.000 0.836 74 L CB 2.534 44.546 42.059 -0.077 0.000 1.384 74 L HN 0.288 nan 8.230 nan 0.000 0.410 75 T N 3.475 117.957 114.554 -0.120 0.000 2.861 75 T HA 0.726 5.088 4.350 0.019 0.000 0.287 75 T C -1.061 173.525 174.700 -0.189 0.000 1.003 75 T CA -0.410 61.595 62.100 -0.158 0.000 0.977 75 T CB 1.702 70.501 68.868 -0.115 0.000 0.996 75 T HN 0.373 nan 8.240 nan 0.000 0.448 76 L N 3.216 124.273 121.223 -0.276 0.000 2.333 76 L HA 0.558 4.909 4.340 0.019 0.000 0.280 76 L C 0.051 176.661 176.870 -0.432 0.000 1.004 76 L CA -0.509 54.111 54.840 -0.365 0.000 0.820 76 L CB 1.497 43.294 42.059 -0.437 0.000 1.247 76 L HN 0.508 nan 8.230 nan 0.000 0.416 77 R N 3.511 123.756 120.500 -0.425 0.000 2.393 77 R HA 0.555 4.906 4.340 0.019 0.000 0.315 77 R C -1.214 174.857 176.300 -0.381 0.000 0.952 77 R CA -0.549 55.370 56.100 -0.302 0.000 0.842 77 R CB 1.509 31.729 30.300 -0.134 0.000 1.163 77 R HN 0.411 nan 8.270 nan 0.000 0.450 78 Y N -0.346 120.004 120.300 0.084 0.000 2.519 78 Y HA 0.100 4.661 4.550 0.019 0.000 0.324 78 Y C 1.832 177.775 175.900 0.071 0.000 1.214 78 Y CA -0.511 57.648 58.100 0.098 0.000 1.260 78 Y CB 1.414 39.964 38.460 0.149 0.000 1.311 78 Y HN 0.617 nan 8.280 nan 0.000 0.505 79 S N -1.566 114.277 115.700 0.238 0.000 2.447 79 S HA -0.139 4.343 4.470 0.019 0.000 0.233 79 S C 1.140 175.815 174.600 0.126 0.000 1.006 79 S CA 1.391 59.677 58.200 0.143 0.000 0.957 79 S CB -0.857 62.417 63.200 0.123 0.000 0.773 79 S HN 0.829 nan 8.310 nan 0.000 0.507 80 T N -2.366 112.270 114.554 0.136 0.000 3.134 80 T HA 0.630 4.992 4.350 0.019 0.000 0.260 80 T C 0.584 175.299 174.700 0.026 0.000 1.027 80 T CA 0.022 62.155 62.100 0.056 0.000 0.913 80 T CB 0.348 69.213 68.868 -0.005 0.000 1.046 80 T HN 0.881 nan 8.240 nan 0.000 0.553 81 G N -0.027 108.846 108.800 0.121 0.000 2.339 81 G HA2 0.436 4.408 3.960 0.019 0.000 0.302 81 G HA3 0.436 4.408 3.960 0.019 0.000 0.302 81 G C -1.445 173.620 174.900 0.275 0.000 1.425 81 G CA -0.746 44.441 45.100 0.146 0.000 0.899 81 G HN 0.230 nan 8.290 nan 0.000 0.619 82 T N -0.229 114.473 114.554 0.247 0.000 2.893 82 T HA 0.773 5.135 4.350 0.019 0.000 0.293 82 T C -0.080 174.634 174.700 0.023 0.000 1.027 82 T CA -0.141 62.015 62.100 0.094 0.000 0.988 82 T CB 1.680 70.557 68.868 0.015 0.000 1.043 82 T HN 1.737 nan 8.240 nan 0.000 0.461 83 V N -0.533 119.250 119.914 -0.219 0.000 2.914 83 V HA 1.000 5.132 4.120 0.019 0.000 0.314 83 V C -0.437 175.406 176.094 -0.419 0.000 1.084 83 V CA -0.767 61.241 62.300 -0.487 0.000 0.963 83 V CB 1.956 33.132 31.823 -1.079 0.000 1.025 83 V HN 0.859 nan 8.190 nan 0.000 0.432 84 S N 1.044 116.508 115.700 -0.394 0.000 2.546 84 S HA 0.993 5.474 4.470 0.019 0.000 0.274 84 S C -0.104 174.339 174.600 -0.261 0.000 1.121 84 S CA 0.461 58.497 58.200 -0.273 0.000 0.887 84 S CB 1.589 64.687 63.200 -0.170 0.000 1.094 84 S HN 2.133 nan 8.310 nan 0.000 0.474 85 G N 2.080 110.773 108.800 -0.179 0.000 2.565 85 G HA2 0.525 4.496 3.960 0.019 0.000 0.142 85 G HA3 0.525 4.496 3.960 0.019 0.000 0.142 85 G C -1.652 173.254 174.900 0.010 0.000 1.181 85 G CA 0.048 45.082 45.100 -0.110 0.000 1.066 85 G HN 1.331 nan 8.290 nan 0.000 0.530 86 F N -0.847 119.048 119.950 -0.092 0.000 2.662 86 F HA 0.844 5.378 4.527 0.012 0.000 0.312 86 F C -0.992 174.724 175.800 -0.140 0.000 1.113 86 F CA -1.532 56.409 58.000 -0.098 0.000 0.951 86 F CB 1.130 40.088 39.000 -0.069 0.000 1.344 86 F HN 0.435 nan 8.300 nan 0.000 0.462 87 L N 2.205 123.440 121.223 0.021 0.000 2.350 87 L HA 0.644 4.996 4.340 0.019 0.000 0.275 87 L C -0.166 176.608 176.870 -0.159 0.000 1.099 87 L CA -0.222 54.523 54.840 -0.158 0.000 0.808 87 L CB 1.490 43.476 42.059 -0.122 0.000 1.149 87 L HN 0.804 nan 8.230 nan 0.000 0.442 88 S N 1.440 116.860 115.700 -0.466 0.000 2.588 88 S HA 0.433 4.915 4.470 0.019 0.000 0.275 88 S C -1.256 172.996 174.600 -0.580 0.000 1.130 88 S CA -0.696 57.244 58.200 -0.433 0.000 0.855 88 S CB 2.454 65.446 63.200 -0.347 0.000 1.116 88 S HN 0.575 nan 8.310 nan 0.000 0.472 89 Q N 1.128 120.766 119.800 -0.270 0.000 2.353 89 Q HA 0.622 4.974 4.340 0.019 0.000 0.268 89 Q C -1.937 174.164 176.000 0.169 0.000 1.045 89 Q CA -0.449 55.322 55.803 -0.054 0.000 0.811 89 Q CB 1.564 30.261 28.738 -0.068 0.000 1.305 89 Q HN 0.681 nan 8.270 nan 0.000 0.447 90 D N 2.133 122.727 120.400 0.324 0.000 2.725 90 D HA 0.336 4.988 4.640 0.019 0.000 0.292 90 D C -1.159 175.251 176.300 0.183 0.000 1.288 90 D CA -0.494 53.693 54.000 0.312 0.000 0.784 90 D CB 1.449 42.527 40.800 0.464 0.000 1.308 90 D HN 0.617 nan 8.370 nan 0.000 0.429 91 I N 1.808 122.463 120.570 0.141 0.000 2.416 91 I HA 0.274 4.456 4.170 0.019 0.000 0.288 91 I C 0.086 176.224 176.117 0.034 0.000 1.051 91 I CA -0.066 61.283 61.300 0.081 0.000 1.375 91 I CB 0.574 38.627 38.000 0.087 0.000 1.407 91 I HN 0.149 nan 8.210 nan 0.000 0.516 92 I N 5.579 126.149 120.570 0.000 0.000 2.465 92 I HA 0.267 4.448 4.170 0.019 0.000 0.291 92 I C 0.053 176.173 176.117 0.004 0.000 1.014 92 I CA -0.560 60.717 61.300 -0.039 0.000 1.093 92 I CB 2.172 40.109 38.000 -0.105 0.000 1.267 92 I HN 0.528 nan 8.210 nan 0.000 0.431 93 T N 3.283 117.849 114.554 0.019 0.000 2.771 93 T HA 0.673 5.034 4.350 0.019 0.000 0.281 93 T C -0.536 174.194 174.700 0.050 0.000 0.982 93 T CA -0.658 61.463 62.100 0.034 0.000 0.978 93 T CB 1.383 70.275 68.868 0.040 0.000 0.930 93 T HN 0.237 nan 8.240 nan 0.000 0.447 94 V N 2.722 122.669 119.914 0.053 0.000 2.409 94 V HA 0.679 4.811 4.120 0.019 0.000 0.290 94 V C 1.139 177.254 176.094 0.036 0.000 1.017 94 V CA -0.410 61.935 62.300 0.076 0.000 0.841 94 V CB 0.653 32.535 31.823 0.097 0.000 1.003 94 V HN 1.399 nan 8.190 nan 0.000 0.426 95 G N 3.385 112.203 108.800 0.030 0.000 2.356 95 G HA2 0.059 4.031 3.960 0.019 0.000 0.296 95 G HA3 0.059 4.031 3.960 0.019 0.000 0.296 95 G C 1.229 176.139 174.900 0.017 0.000 1.022 95 G CA 0.792 45.899 45.100 0.011 0.000 0.961 95 G HN 2.386 nan 8.290 nan 0.000 0.510 96 G N -1.669 107.146 108.800 0.024 0.000 2.184 96 G HA2 -0.304 3.668 3.960 0.019 0.000 0.264 96 G HA3 -0.304 3.668 3.960 0.019 0.000 0.264 96 G C 0.487 175.399 174.900 0.020 0.000 0.975 96 G CA 0.577 45.691 45.100 0.022 0.000 0.642 96 G HN 1.305 nan 8.290 nan 0.000 0.536 97 I N 1.654 122.236 120.570 0.019 0.000 2.395 97 I HA 0.387 4.569 4.170 0.019 0.000 0.289 97 I C 0.330 176.458 176.117 0.018 0.000 1.023 97 I CA -0.142 61.167 61.300 0.015 0.000 1.350 97 I CB 1.507 39.514 38.000 0.011 0.000 1.409 97 I HN 0.005 nan 8.210 nan 0.000 0.507 98 T N 6.134 120.697 114.554 0.016 0.000 2.779 98 T HA 0.503 4.865 4.350 0.019 0.000 0.280 98 T C -0.744 173.965 174.700 0.014 0.000 0.987 98 T CA -0.469 61.643 62.100 0.019 0.000 0.966 98 T CB 1.754 70.637 68.868 0.024 0.000 0.933 98 T HN 0.332 nan 8.240 nan 0.000 0.442 99 V N 3.285 123.208 119.914 0.015 0.000 2.760 99 V HA 0.566 4.697 4.120 0.019 0.000 0.309 99 V C -0.369 175.739 176.094 0.024 0.000 1.077 99 V CA -0.496 61.811 62.300 0.012 0.000 0.910 99 V CB 2.447 34.272 31.823 0.003 0.000 1.008 99 V HN 0.909 nan 8.190 nan 0.000 0.424 100 T N 5.556 120.127 114.554 0.028 0.000 2.794 100 T HA 0.496 4.858 4.350 0.019 0.000 0.296 100 T C -0.579 174.150 174.700 0.048 0.000 0.949 100 T CA 0.264 62.391 62.100 0.044 0.000 1.101 100 T CB 0.835 69.726 68.868 0.038 0.000 0.905 100 T HN 0.775 nan 8.240 nan 0.000 0.516 101 Q N 3.003 122.851 119.800 0.081 0.000 2.315 101 Q HA 0.438 4.790 4.340 0.019 0.000 0.273 101 Q C -1.177 174.925 176.000 0.169 0.000 1.053 101 Q CA -0.607 55.256 55.803 0.099 0.000 0.817 101 Q CB 1.339 30.124 28.738 0.078 0.000 1.326 101 Q HN 0.495 nan 8.270 nan 0.000 0.423 102 M N 4.854 124.513 119.600 0.098 0.000 2.146 102 M HA 0.415 4.907 4.480 0.019 0.000 0.357 102 M C -0.828 175.538 176.300 0.110 0.000 1.261 102 M CA -0.180 55.141 55.300 0.036 0.000 1.106 102 M CB -0.140 32.442 32.600 -0.031 0.000 1.612 102 M HN 0.684 nan 8.290 nan 0.000 0.470 103 F N 0.039 119.931 119.950 -0.097 0.000 2.650 103 F HA 0.871 5.410 4.527 0.019 0.000 0.320 103 F C -0.010 175.709 175.800 -0.134 0.000 1.091 103 F CA -1.461 56.468 58.000 -0.118 0.000 0.962 103 F CB 0.815 39.699 39.000 -0.194 0.000 1.363 103 F HN 0.511 nan 8.300 nan 0.000 0.482 104 G N 0.721 109.537 108.800 0.028 0.000 2.339 104 G HA2 0.428 4.399 3.960 0.019 0.000 0.287 104 G HA3 0.428 4.399 3.960 0.019 0.000 0.287 104 G C -1.154 173.671 174.900 -0.126 0.000 1.163 104 G CA -0.578 44.446 45.100 -0.127 0.000 0.872 104 G HN 0.693 nan 8.290 nan 0.000 0.464 105 E N 1.549 121.447 120.200 -0.504 0.000 2.089 105 E HA 0.231 4.593 4.350 0.019 0.000 0.284 105 E C -0.464 175.829 176.600 -0.513 0.000 1.023 105 E CA -0.345 55.751 56.400 -0.506 0.000 0.819 105 E CB 1.948 31.109 29.700 -0.898 0.000 1.076 105 E HN 0.162 nan 8.360 nan 0.000 0.396 106 V N 3.451 123.228 119.914 -0.229 0.000 2.432 106 V HA 0.074 4.206 4.120 0.019 0.000 0.275 106 V C 1.154 177.123 176.094 -0.208 0.000 1.043 106 V CA 0.093 62.228 62.300 -0.275 0.000 0.925 106 V CB 1.355 32.956 31.823 -0.371 0.000 0.985 106 V HN 0.851 nan 8.190 nan 0.000 0.466 107 T N 0.535 114.963 114.554 -0.210 0.000 3.003 107 T HA 0.340 4.701 4.350 0.019 0.000 0.261 107 T C 0.252 174.739 174.700 -0.356 0.000 1.003 107 T CA -0.163 61.856 62.100 -0.135 0.000 0.917 107 T CB 0.151 69.047 68.868 0.046 0.000 1.084 107 T HN 0.610 nan 8.240 nan 0.000 0.522 108 E N 1.061 120.942 120.200 -0.531 0.000 2.316 108 E HA 0.484 4.846 4.350 0.019 0.000 0.254 108 E C -1.600 174.547 176.600 -0.755 0.000 0.902 108 E CA -0.191 55.649 56.400 -0.932 0.000 0.801 108 E CB 2.014 31.449 29.700 -0.442 0.000 1.270 108 E HN 0.229 nan 8.360 nan 0.000 0.414 109 M N 4.140 123.229 119.600 -0.851 0.000 1.996 109 M HA 0.333 4.825 4.480 0.019 0.000 0.268 109 M C -2.817 173.501 176.300 0.031 0.000 0.888 109 M CA -1.936 53.121 55.300 -0.405 0.000 0.939 109 M CB 1.467 33.848 32.600 -0.365 0.000 1.736 109 M HN 0.115 nan 8.290 nan 0.000 0.407 110 P HA 0.073 nan 4.420 nan 0.000 0.265 110 P C 0.101 177.586 177.300 0.308 0.000 1.193 110 P CA 0.240 63.529 63.100 0.313 0.000 0.765 110 P CB 0.851 32.706 31.700 0.258 0.000 0.823 111 A N 4.005 126.953 122.820 0.213 0.000 1.892 111 A HA -0.120 4.211 4.320 0.019 0.000 0.218 111 A C 0.745 178.359 177.584 0.050 0.000 1.188 111 A CA 1.582 53.695 52.037 0.127 0.000 0.631 111 A CB -0.868 18.175 19.000 0.072 0.000 0.822 111 A HN 0.458 nan 8.150 nan 0.000 0.447 112 L N 0.222 121.456 121.223 0.019 0.000 2.272 112 L HA 0.359 4.711 4.340 0.019 0.000 0.289 112 L C -1.513 175.290 176.870 -0.113 0.000 1.032 112 L CA -1.645 53.150 54.840 -0.075 0.000 0.810 112 L CB 1.329 43.346 42.059 -0.069 0.000 1.205 112 L HN 0.133 nan 8.230 nan 0.000 0.422 113 P HA 0.050 nan 4.420 nan 0.000 0.261 113 P C 1.182 178.217 177.300 -0.441 0.000 1.268 113 P CA 0.521 63.358 63.100 -0.439 0.000 0.833 113 P CB 0.240 31.587 31.700 -0.588 0.000 1.231 114 F N -0.727 119.194 119.950 -0.048 0.000 2.558 114 F HA 0.073 4.610 4.527 0.017 0.000 0.298 114 F C 2.416 178.200 175.800 -0.025 0.000 1.119 114 F CA 0.456 58.402 58.000 -0.090 0.000 1.451 114 F CB -0.558 38.396 39.000 -0.078 0.000 1.091 114 F HN -0.223 nan 8.300 nan 0.000 0.563 115 M N -0.194 119.462 119.600 0.092 0.000 2.358 115 M HA -0.096 4.396 4.480 0.019 0.000 0.264 115 M C 1.730 177.979 176.300 -0.085 0.000 1.064 115 M CA 1.421 56.719 55.300 -0.003 0.000 1.093 115 M CB -0.907 31.636 32.600 -0.095 0.000 1.401 115 M HN 0.231 nan 8.290 nan 0.000 0.440 116 L N -0.858 120.300 121.223 -0.108 0.000 2.592 116 L HA 0.210 4.561 4.340 0.019 0.000 0.227 116 L C 0.894 177.671 176.870 -0.155 0.000 1.127 116 L CA -0.525 54.241 54.840 -0.123 0.000 0.884 116 L CB -0.393 41.591 42.059 -0.125 0.000 1.065 116 L HN 0.017 nan 8.230 nan 0.000 0.457 117 A N 0.155 122.835 122.820 -0.233 0.000 2.320 117 A HA 0.223 4.555 4.320 0.019 0.000 0.287 117 A C 1.039 178.402 177.584 -0.368 0.000 1.181 117 A CA -0.390 51.339 52.037 -0.514 0.000 0.831 117 A CB 0.492 18.775 19.000 -1.196 0.000 1.102 117 A HN 0.120 nan 8.150 nan 0.000 0.513 118 E N 1.634 121.575 120.200 -0.432 0.000 2.216 118 E HA -0.035 4.327 4.350 0.019 0.000 0.192 118 E C 0.273 176.579 176.600 -0.489 0.000 0.988 118 E CA 0.573 56.698 56.400 -0.459 0.000 0.834 118 E CB -0.166 29.217 29.700 -0.529 0.000 0.772 118 E HN 0.773 nan 8.360 nan 0.000 0.479 119 F N 0.495 120.156 119.950 -0.482 0.000 2.406 119 F HA 0.231 4.770 4.527 0.019 0.000 0.327 119 F C 0.986 176.689 175.800 -0.162 0.000 1.153 119 F CA -0.688 57.028 58.000 -0.473 0.000 1.218 119 F CB 0.611 39.370 39.000 -0.400 0.000 1.215 119 F HN -0.330 nan 8.300 nan 0.000 0.570 120 D N 0.851 121.250 120.400 -0.000 0.000 2.269 120 D HA 0.220 4.872 4.640 0.019 0.000 0.220 120 D C 0.934 177.050 176.300 -0.307 0.000 0.962 120 D CA 1.185 55.146 54.000 -0.065 0.000 0.884 120 D CB 0.230 41.135 40.800 0.175 0.000 1.023 120 D HN 0.748 nan 8.370 nan 0.000 0.484 121 G N -0.462 108.105 108.800 -0.387 0.000 2.911 121 G HA2 0.532 4.504 3.960 0.019 0.000 0.299 121 G HA3 0.532 4.504 3.960 0.019 0.000 0.299 121 G C -1.616 172.715 174.900 -0.948 0.000 1.283 121 G CA -0.321 44.082 45.100 -1.161 0.000 0.805 121 G HN -0.032 nan 8.290 nan 0.000 0.548 122 V N -0.239 118.937 119.914 -1.230 0.000 2.808 122 V HA 0.515 4.646 4.120 0.019 0.000 0.308 122 V C -0.702 175.065 176.094 -0.544 0.000 1.099 122 V CA -0.652 61.194 62.300 -0.758 0.000 0.920 122 V CB 1.866 33.413 31.823 -0.460 0.000 1.014 122 V HN 0.556 nan 8.190 nan 0.000 0.425 123 V N 3.486 123.115 119.914 -0.475 0.000 2.294 123 V HA 0.532 4.664 4.120 0.019 0.000 0.272 123 V C 0.947 176.970 176.094 -0.120 0.000 1.027 123 V CA -0.308 61.807 62.300 -0.307 0.000 0.823 123 V CB 1.371 32.938 31.823 -0.428 0.000 1.030 123 V HN 1.012 nan 8.190 nan 0.000 0.457 124 G N 5.166 113.956 108.800 -0.017 0.000 2.343 124 G HA2 0.343 4.314 3.960 0.019 0.000 0.254 124 G HA3 0.343 4.314 3.960 0.019 0.000 0.254 124 G C 0.509 175.430 174.900 0.036 0.000 1.277 124 G CA -0.337 44.796 45.100 0.055 0.000 0.909 124 G HN 0.529 nan 8.290 nan 0.000 0.502 125 M N 2.638 122.246 119.600 0.013 0.000 2.346 125 M HA 0.200 4.691 4.480 0.019 0.000 0.280 125 M C 1.339 177.731 176.300 0.154 0.000 1.075 125 M CA -0.732 54.512 55.300 -0.093 0.000 0.989 125 M CB 0.308 32.669 32.600 -0.399 0.000 1.447 125 M HN 0.527 nan 8.290 nan 0.000 0.511 126 G N -0.034 108.903 108.800 0.228 0.000 2.588 126 G HA2 0.436 4.408 3.960 0.019 0.000 0.278 126 G HA3 0.436 4.408 3.960 0.019 0.000 0.278 126 G C -0.665 174.317 174.900 0.136 0.000 1.307 126 G CA -0.462 44.825 45.100 0.311 0.000 1.016 126 G HN 0.129 nan 8.290 nan 0.000 0.503 127 F N -1.075 118.890 119.950 0.025 0.000 2.370 127 F HA 0.312 4.850 4.527 0.019 0.000 0.324 127 F C 1.680 177.488 175.800 0.014 0.000 1.116 127 F CA -0.479 57.512 58.000 -0.016 0.000 1.123 127 F CB 1.344 40.252 39.000 -0.153 0.000 1.238 127 F HN 0.303 nan 8.300 nan 0.000 0.536 128 I N 0.743 121.452 120.570 0.232 0.000 2.361 128 I HA -0.265 3.917 4.170 0.019 0.000 0.251 128 I C 1.771 177.946 176.117 0.096 0.000 1.133 128 I CA 1.400 62.780 61.300 0.133 0.000 1.413 128 I CB -0.065 37.996 38.000 0.102 0.000 1.073 128 I HN 0.690 nan 8.210 nan 0.000 0.424 129 E N 0.523 120.776 120.200 0.089 0.000 2.147 129 E HA -0.276 4.086 4.350 0.019 0.000 0.199 129 E C 1.598 178.214 176.600 0.027 0.000 1.005 129 E CA 1.259 57.674 56.400 0.025 0.000 0.810 129 E CB -0.073 29.602 29.700 -0.043 0.000 0.736 129 E HN 0.519 nan 8.360 nan 0.000 0.460 130 Q N -0.807 119.030 119.800 0.061 0.000 2.220 130 Q HA 0.317 4.669 4.340 0.019 0.000 0.205 130 Q C -0.392 175.642 176.000 0.058 0.000 0.865 130 Q CA 0.084 55.920 55.803 0.055 0.000 0.960 130 Q CB 0.919 29.704 28.738 0.079 0.000 1.097 130 Q HN 0.148 nan 8.270 nan 0.000 0.493 131 A N 1.482 124.337 122.820 0.060 0.000 2.409 131 A HA 0.343 4.674 4.320 0.019 0.000 0.267 131 A C 0.163 177.761 177.584 0.023 0.000 1.127 131 A CA -0.380 51.688 52.037 0.052 0.000 0.795 131 A CB 0.233 19.268 19.000 0.058 0.000 1.061 131 A HN 0.113 nan 8.150 nan 0.000 0.502 132 I N 2.078 122.654 120.570 0.010 0.000 2.529 132 I HA 0.303 4.484 4.170 0.019 0.000 0.284 132 I C 1.521 177.630 176.117 -0.013 0.000 1.082 132 I CA 1.332 62.623 61.300 -0.014 0.000 1.406 132 I CB -0.062 37.914 38.000 -0.040 0.000 1.405 132 I HN 1.111 nan 8.210 nan 0.000 0.548 133 G N 6.111 114.901 108.800 -0.017 0.000 2.166 133 G HA2 -0.376 3.596 3.960 0.019 0.000 0.260 133 G HA3 -0.376 3.596 3.960 0.019 0.000 0.260 133 G C 0.865 175.759 174.900 -0.009 0.000 0.986 133 G CA 0.451 45.541 45.100 -0.017 0.000 0.683 133 G HN 0.766 nan 8.290 nan 0.000 0.527 134 R N -2.845 117.655 120.500 -0.000 0.000 3.741 134 R HA -0.189 4.162 4.340 0.019 0.000 0.292 134 R C 0.595 176.902 176.300 0.011 0.000 1.176 134 R CA 0.785 56.889 56.100 0.008 0.000 0.794 134 R CB -2.429 27.873 30.300 0.003 0.000 1.213 134 R HN 0.651 nan 8.270 nan 0.000 0.494 135 V N 1.631 121.552 119.914 0.012 0.000 2.521 135 V HA 0.012 4.144 4.120 0.019 0.000 0.286 135 V C 1.275 177.387 176.094 0.031 0.000 1.034 135 V CA 0.337 62.645 62.300 0.014 0.000 1.045 135 V CB 1.445 33.275 31.823 0.011 0.000 0.974 135 V HN 0.166 nan 8.190 nan 0.000 0.480 136 T N 8.719 123.291 114.554 0.029 0.000 2.831 136 T HA 0.129 4.491 4.350 0.019 0.000 0.291 136 T C -2.145 172.586 174.700 0.051 0.000 0.981 136 T CA -0.363 61.760 62.100 0.040 0.000 1.174 136 T CB 0.333 69.218 68.868 0.029 0.000 0.929 136 T HN 0.529 nan 8.240 nan 0.000 0.532 137 P HA 0.230 nan 4.420 nan 0.000 0.272 137 P C 1.193 178.540 177.300 0.078 0.000 1.223 137 P CA -0.560 62.589 63.100 0.081 0.000 0.784 137 P CB 0.614 32.376 31.700 0.104 0.000 0.923 138 I N 1.140 121.756 120.570 0.077 0.000 2.208 138 I HA -0.278 3.903 4.170 0.019 0.000 0.245 138 I C 1.806 177.974 176.117 0.084 0.000 1.097 138 I CA 1.576 62.917 61.300 0.067 0.000 1.363 138 I CB -0.168 37.868 38.000 0.060 0.000 1.051 138 I HN 0.255 nan 8.210 nan 0.000 0.413 139 F N 1.388 121.323 119.950 -0.025 0.000 2.259 139 F HA -0.206 4.332 4.527 0.019 0.000 0.298 139 F C 1.881 177.696 175.800 0.025 0.000 1.088 139 F CA 1.584 59.573 58.000 -0.019 0.000 1.358 139 F CB -0.138 38.831 39.000 -0.052 0.000 1.040 139 F HN 0.127 nan 8.300 nan 0.000 0.505 140 D N 0.039 120.475 120.400 0.060 0.000 2.117 140 D HA -0.193 4.459 4.640 0.019 0.000 0.197 140 D C 1.744 178.002 176.300 -0.070 0.000 0.987 140 D CA 1.586 55.584 54.000 -0.004 0.000 0.829 140 D CB -0.524 40.308 40.800 0.054 0.000 0.961 140 D HN 0.388 nan 8.370 nan 0.000 0.460 141 N N -0.358 118.315 118.700 -0.045 0.000 2.244 141 N HA -0.025 4.727 4.740 0.019 0.000 0.183 141 N C 1.683 177.136 175.510 -0.094 0.000 1.016 141 N CA 0.323 53.343 53.050 -0.049 0.000 0.866 141 N CB 0.131 38.610 38.487 -0.014 0.000 0.980 141 N HN 0.146 nan 8.380 nan 0.000 0.430 142 I N 0.691 121.162 120.570 -0.164 0.000 2.286 142 I HA -0.195 3.987 4.170 0.019 0.000 0.245 142 I C 1.913 177.871 176.117 -0.265 0.000 1.104 142 I CA 0.847 62.022 61.300 -0.209 0.000 1.397 142 I CB -0.126 37.721 38.000 -0.257 0.000 1.072 142 I HN 0.123 nan 8.210 nan 0.000 0.417 143 I N 0.372 120.706 120.570 -0.393 0.000 2.163 143 I HA -0.317 3.865 4.170 0.019 0.000 0.243 143 I C 2.506 178.542 176.117 -0.136 0.000 1.085 143 I CA 1.419 62.549 61.300 -0.284 0.000 1.347 143 I CB -0.329 37.514 38.000 -0.263 0.000 1.044 143 I HN 0.158 nan 8.210 nan 0.000 0.408 144 S N 0.091 115.729 115.700 -0.103 0.000 2.440 144 S HA -0.233 4.249 4.470 0.019 0.000 0.238 144 S C 1.776 176.348 174.600 -0.046 0.000 1.010 144 S CA 1.097 59.263 58.200 -0.056 0.000 0.972 144 S CB -0.314 62.862 63.200 -0.039 0.000 0.774 144 S HN 0.527 nan 8.310 nan 0.000 0.501 145 Q N 0.292 120.057 119.800 -0.058 0.000 2.435 145 Q HA 0.134 4.486 4.340 0.019 0.000 0.207 145 Q C 1.334 177.314 176.000 -0.034 0.000 0.956 145 Q CA 0.315 56.094 55.803 -0.040 0.000 0.917 145 Q CB -0.205 28.508 28.738 -0.042 0.000 0.997 145 Q HN 0.598 nan 8.270 nan 0.000 0.497 146 G N 1.387 110.161 108.800 -0.043 0.000 2.356 146 G HA2 -0.269 3.703 3.960 0.019 0.000 0.296 146 G HA3 -0.269 3.703 3.960 0.019 0.000 0.296 146 G C 0.664 175.551 174.900 -0.020 0.000 1.022 146 G CA 0.558 45.640 45.100 -0.029 0.000 0.961 146 G HN 0.411 nan 8.290 nan 0.000 0.510 147 V N -3.301 116.597 119.914 -0.026 0.000 3.379 147 V HA 0.490 4.621 4.120 0.019 0.000 0.249 147 V C 1.492 177.584 176.094 -0.003 0.000 1.184 147 V CA 0.270 62.563 62.300 -0.012 0.000 1.106 147 V CB -0.024 31.792 31.823 -0.012 0.000 0.826 147 V HN 0.337 nan 8.190 nan 0.000 0.465 148 L N 1.634 122.851 121.223 -0.011 0.000 2.397 148 L HA 0.273 4.624 4.340 0.019 0.000 0.271 148 L C 1.680 178.569 176.870 0.032 0.000 1.148 148 L CA 0.150 55.001 54.840 0.018 0.000 0.825 148 L CB 1.071 43.141 42.059 0.019 0.000 1.117 148 L HN 0.194 nan 8.230 nan 0.000 0.456 149 K N 1.962 122.390 120.400 0.047 0.000 2.002 149 K HA -0.051 4.280 4.320 0.019 0.000 0.209 149 K C 0.137 176.767 176.600 0.051 0.000 1.048 149 K CA 1.283 57.597 56.287 0.044 0.000 0.930 149 K CB 0.292 32.820 32.500 0.047 0.000 0.714 149 K HN 0.598 nan 8.250 nan 0.000 0.438 150 E N 0.286 120.530 120.200 0.075 0.000 2.277 150 E HA 0.113 4.475 4.350 0.019 0.000 0.266 150 E C -1.315 175.371 176.600 0.143 0.000 0.901 150 E CA -0.705 55.743 56.400 0.082 0.000 0.782 150 E CB 1.684 31.423 29.700 0.065 0.000 1.228 150 E HN 0.065 nan 8.360 nan 0.000 0.424 151 D N 2.044 122.534 120.400 0.150 0.000 2.688 151 D HA 0.119 4.770 4.640 0.019 0.000 0.228 151 D C -0.651 175.847 176.300 0.330 0.000 1.116 151 D CA 0.328 54.489 54.000 0.268 0.000 1.023 151 D CB -0.038 40.881 40.800 0.198 0.000 1.100 151 D HN 0.183 nan 8.370 nan 0.000 0.487 152 V N -1.248 118.869 119.914 0.338 0.000 3.147 152 V HA 0.862 4.994 4.120 0.019 0.000 0.306 152 V C -1.226 174.948 176.094 0.134 0.000 1.209 152 V CA -1.175 61.178 62.300 0.089 0.000 1.023 152 V CB 2.126 33.927 31.823 -0.036 0.000 1.059 152 V HN 0.035 nan 8.190 nan 0.000 0.435 153 F N 0.400 120.266 119.950 -0.140 0.000 2.599 153 F HA 0.961 5.500 4.527 0.020 0.000 0.311 153 F C -0.431 175.360 175.800 -0.016 0.000 1.076 153 F CA -0.788 57.122 58.000 -0.150 0.000 0.937 153 F CB 1.676 40.441 39.000 -0.391 0.000 1.282 153 F HN 0.569 nan 8.300 nan 0.000 0.460 154 S N 1.147 116.949 115.700 0.169 0.000 2.548 154 S HA 0.748 5.229 4.470 0.019 0.000 0.286 154 S C -1.744 172.835 174.600 -0.035 0.000 1.098 154 S CA -0.536 57.729 58.200 0.107 0.000 0.930 154 S CB 1.566 64.901 63.200 0.225 0.000 1.070 154 S HN 0.494 nan 8.310 nan 0.000 0.480 155 F N 2.147 121.902 119.950 -0.325 0.000 2.507 155 F HA 0.486 5.024 4.527 0.019 0.000 0.325 155 F C -0.662 174.752 175.800 -0.643 0.000 1.116 155 F CA -0.746 57.013 58.000 -0.400 0.000 0.930 155 F CB 1.338 40.081 39.000 -0.428 0.000 1.146 155 F HN 0.595 nan 8.300 nan 0.000 0.447 156 Y N 4.504 124.599 120.300 -0.342 0.000 2.328 156 Y HA 0.466 5.028 4.550 0.020 0.000 0.336 156 Y C -1.769 174.137 175.900 0.010 0.000 0.960 156 Y CA -1.542 56.454 58.100 -0.172 0.000 1.134 156 Y CB 0.707 39.160 38.460 -0.012 0.000 1.166 156 Y HN 0.548 nan 8.280 nan 0.000 0.464 157 Y N 5.934 125.840 120.300 -0.658 0.000 2.356 157 Y HA 0.229 4.791 4.550 0.019 0.000 0.334 157 Y C 0.325 175.755 175.900 -0.785 0.000 0.958 157 Y CA -1.271 56.350 58.100 -0.798 0.000 1.196 157 Y CB 1.148 39.059 38.460 -0.916 0.000 1.137 157 Y HN 0.634 nan 8.280 nan 0.000 0.485 158 N N 2.790 121.184 118.700 -0.510 0.000 2.424 158 N HA 0.153 4.905 4.740 0.019 0.000 0.257 158 N C -0.296 175.236 175.510 0.037 0.000 1.250 158 N CA -0.247 52.655 53.050 -0.246 0.000 0.946 158 N CB 0.667 39.118 38.487 -0.060 0.000 1.175 158 N HN 0.612 nan 8.380 nan 0.000 0.477 159 R N 0.543 121.069 120.500 0.042 0.000 2.694 159 R HA 0.057 4.408 4.340 0.019 0.000 0.268 159 R C -0.049 176.278 176.300 0.044 0.000 1.061 159 R CA -0.291 55.839 56.100 0.051 0.000 1.133 159 R CB 0.168 30.485 30.300 0.028 0.000 1.020 159 R HN 0.535 nan 8.270 nan 0.000 0.475 160 D N -0.037 120.377 120.400 0.023 0.000 2.419 160 D HA 0.017 4.669 4.640 0.019 0.000 0.236 160 D C -0.585 175.718 176.300 0.005 0.000 1.165 160 D CA 0.749 54.744 54.000 -0.008 0.000 0.882 160 D CB 0.846 41.641 40.800 -0.009 0.000 1.201 160 D HN 0.286 nan 8.370 nan 0.000 0.443 161 S N 0.820 116.520 115.700 -0.000 0.000 2.564 161 S HA 0.275 4.757 4.470 0.019 0.000 0.274 161 S C 0.093 174.698 174.600 0.008 0.000 1.124 161 S CA -0.655 57.553 58.200 0.012 0.000 0.869 161 S CB 1.268 64.484 63.200 0.026 0.000 1.105 161 S HN 0.434 nan 8.310 nan 0.000 0.472 162 E N 1.239 121.446 120.200 0.012 0.000 2.479 162 E HA 0.124 4.486 4.350 0.019 0.000 0.193 162 E C -0.313 176.297 176.600 0.018 0.000 1.049 162 E CA -0.084 56.324 56.400 0.013 0.000 0.870 162 E CB 0.101 29.808 29.700 0.011 0.000 0.944 162 E HN 0.420 nan 8.360 nan 0.000 0.492 163 N N 0.635 119.348 118.700 0.021 0.000 2.524 163 N HA 0.095 4.847 4.740 0.019 0.000 0.283 163 N C 0.546 176.072 175.510 0.026 0.000 1.142 163 N CA -0.044 53.021 53.050 0.024 0.000 0.984 163 N CB 1.685 40.189 38.487 0.029 0.000 1.155 163 N HN -0.155 nan 8.380 nan 0.000 0.467 164 S N 0.607 116.323 115.700 0.026 0.000 2.414 164 S HA -0.132 4.350 4.470 0.019 0.000 0.227 164 S C 1.754 176.373 174.600 0.032 0.000 1.022 164 S CA 0.644 58.861 58.200 0.028 0.000 0.958 164 S CB -0.015 63.200 63.200 0.025 0.000 0.797 164 S HN 0.662 nan 8.310 nan 0.000 0.493 165 Q N 1.121 120.942 119.800 0.034 0.000 2.369 165 Q HA 0.107 4.459 4.340 0.019 0.000 0.206 165 Q C 0.748 176.780 176.000 0.054 0.000 0.963 165 Q CA 0.574 56.401 55.803 0.040 0.000 0.894 165 Q CB -0.270 28.489 28.738 0.036 0.000 0.965 165 Q HN 0.331 nan 8.270 nan 0.000 0.475 166 S N 1.698 117.431 115.700 0.056 0.000 2.528 166 S HA 0.347 4.828 4.470 0.019 0.000 0.277 166 S C 0.190 174.841 174.600 0.084 0.000 1.297 166 S CA -0.884 57.361 58.200 0.076 0.000 1.052 166 S CB 0.280 63.521 63.200 0.068 0.000 0.917 166 S HN 0.428 nan 8.310 nan 0.000 0.492 167 L N 4.599 125.896 121.223 0.124 0.000 2.319 167 L HA 0.633 4.984 4.340 0.019 0.000 0.280 167 L C 1.219 178.164 176.870 0.126 0.000 1.099 167 L CA -0.458 54.459 54.840 0.128 0.000 0.828 167 L CB 0.308 42.466 42.059 0.165 0.000 1.150 167 L HN 0.734 nan 8.230 nan 0.000 0.442 168 G N 2.870 111.712 108.800 0.069 0.000 2.422 168 G HA2 0.368 4.339 3.960 0.019 0.000 0.218 168 G HA3 0.368 4.339 3.960 0.019 0.000 0.218 168 G C 0.587 175.550 174.900 0.105 0.000 1.140 168 G CA 0.587 45.713 45.100 0.044 0.000 0.775 168 G HN 1.201 nan 8.290 nan 0.000 0.545 169 G N -2.035 106.831 108.800 0.110 0.000 2.320 169 G HA2 0.491 4.462 3.960 0.019 0.000 0.296 169 G HA3 0.491 4.462 3.960 0.019 0.000 0.296 169 G C -1.978 173.025 174.900 0.172 0.000 1.306 169 G CA -0.181 44.979 45.100 0.100 0.000 0.836 169 G HN 0.462 nan 8.290 nan 0.000 0.517 170 Q N -0.618 119.285 119.800 0.172 0.000 2.378 170 Q HA 0.521 4.873 4.340 0.019 0.000 0.262 170 Q C -1.994 173.947 176.000 -0.098 0.000 0.978 170 Q CA -0.771 55.075 55.803 0.071 0.000 0.918 170 Q CB 2.396 31.215 28.738 0.134 0.000 1.415 170 Q HN 0.887 nan 8.270 nan 0.000 0.409 171 I N 3.718 124.112 120.570 -0.293 0.000 2.377 171 I HA 0.554 4.736 4.170 0.019 0.000 0.293 171 I C -1.333 174.618 176.117 -0.277 0.000 0.987 171 I CA -0.843 60.132 61.300 -0.542 0.000 1.185 171 I CB 1.453 38.797 38.000 -1.092 0.000 1.341 171 I HN 0.451 nan 8.210 nan 0.000 0.455 172 V N 8.140 127.969 119.914 -0.142 0.000 2.370 172 V HA 0.344 4.476 4.120 0.019 0.000 0.283 172 V C 0.074 176.184 176.094 0.027 0.000 1.023 172 V CA -0.627 61.670 62.300 -0.005 0.000 0.857 172 V CB 1.407 33.301 31.823 0.119 0.000 0.985 172 V HN 0.564 nan 8.190 nan 0.000 0.443 173 L N 4.861 126.111 121.223 0.044 0.000 2.260 173 L HA 0.619 4.971 4.340 0.019 0.000 0.289 173 L C 1.184 178.178 176.870 0.206 0.000 1.057 173 L CA 0.297 55.241 54.840 0.173 0.000 0.811 173 L CB 0.883 43.028 42.059 0.143 0.000 1.184 173 L HN 0.987 nan 8.230 nan 0.000 0.429 174 G N 2.205 111.175 108.800 0.283 0.000 2.144 174 G HA2 -0.037 3.935 3.960 0.019 0.000 0.218 174 G HA3 -0.037 3.935 3.960 0.019 0.000 0.218 174 G C 0.188 175.176 174.900 0.147 0.000 0.988 174 G CA -0.212 45.017 45.100 0.215 0.000 0.659 174 G HN 1.152 nan 8.290 nan 0.000 0.522 175 G N -1.700 107.184 108.800 0.140 0.000 2.348 175 G HA2 0.705 4.677 3.960 0.019 0.000 0.296 175 G HA3 0.705 4.677 3.960 0.019 0.000 0.296 175 G C -0.994 173.998 174.900 0.153 0.000 1.258 175 G CA 0.673 45.844 45.100 0.118 0.000 0.868 175 G HN 1.188 nan 8.290 nan 0.000 0.488 176 S N -0.453 115.371 115.700 0.208 0.000 2.569 176 S HA 0.613 5.095 4.470 0.019 0.000 0.280 176 S C -1.810 172.992 174.600 0.335 0.000 1.111 176 S CA -0.543 57.872 58.200 0.358 0.000 0.887 176 S CB 2.115 65.549 63.200 0.390 0.000 1.095 176 S HN 0.641 nan 8.310 nan 0.000 0.476 177 D N 2.320 122.937 120.400 0.361 0.000 2.412 177 D HA 0.334 4.986 4.640 0.019 0.000 0.224 177 D C -1.541 174.729 176.300 -0.049 0.000 1.093 177 D CA -2.208 51.896 54.000 0.172 0.000 0.850 177 D CB 1.397 42.331 40.800 0.223 0.000 1.046 177 D HN 0.081 nan 8.370 nan 0.000 0.507 178 P HA -0.165 nan 4.420 nan 0.000 0.223 178 P C 1.101 177.974 177.300 -0.712 0.000 1.144 178 P CA 0.684 63.302 63.100 -0.804 0.000 0.783 178 P CB 0.545 31.976 31.700 -0.448 0.000 0.771 179 Q N -0.535 118.977 119.800 -0.481 0.000 2.364 179 Q HA -0.132 4.220 4.340 0.019 0.000 0.207 179 Q C 1.007 176.570 176.000 -0.728 0.000 0.970 179 Q CA 1.414 56.887 55.803 -0.550 0.000 0.888 179 Q CB -0.697 27.720 28.738 -0.535 0.000 0.951 179 Q HN 0.446 nan 8.270 nan 0.000 0.469 180 H N -1.831 117.015 119.070 -0.374 0.000 2.674 180 H HA 0.220 4.788 4.556 0.020 0.000 0.274 180 H C -1.160 174.063 175.328 -0.175 0.000 1.121 180 H CA -0.257 55.580 56.048 -0.353 0.000 1.132 180 H CB 0.488 29.936 29.762 -0.524 0.000 1.606 180 H HN 0.183 nan 8.280 nan 0.000 0.558 181 Y N -0.916 119.187 120.300 -0.330 0.000 2.588 181 Y HA 0.558 5.120 4.550 0.019 0.000 0.343 181 Y C -1.196 174.550 175.900 -0.258 0.000 1.065 181 Y CA -1.504 56.411 58.100 -0.308 0.000 1.038 181 Y CB 1.408 39.511 38.460 -0.595 0.000 1.297 181 Y HN 0.074 nan 8.280 nan 0.000 0.467 182 E N 0.976 121.143 120.200 -0.055 0.000 2.433 182 E HA 0.682 5.043 4.350 0.019 0.000 0.273 182 E C 0.073 176.672 176.600 -0.001 0.000 0.950 182 E CA -1.084 55.257 56.400 -0.099 0.000 0.796 182 E CB 2.123 31.771 29.700 -0.087 0.000 1.330 182 E HN 1.451 nan 8.360 nan 0.000 0.455 183 G N 1.102 109.891 108.800 -0.018 0.000 2.601 183 G HA2 -0.293 3.678 3.960 0.019 0.000 0.261 183 G HA3 -0.293 3.678 3.960 0.019 0.000 0.261 183 G C -0.846 174.053 174.900 -0.001 0.000 1.289 183 G CA 0.068 45.173 45.100 0.008 0.000 0.920 183 G HN 0.746 nan 8.290 nan 0.000 0.571 184 N N -0.973 117.704 118.700 -0.040 0.000 2.430 184 N HA 0.601 5.352 4.740 0.019 0.000 0.298 184 N C -0.223 175.104 175.510 -0.306 0.000 1.130 184 N CA -0.702 52.270 53.050 -0.131 0.000 0.894 184 N CB 1.142 39.538 38.487 -0.153 0.000 1.209 184 N HN 0.397 nan 8.380 nan 0.000 0.503 185 F N 0.903 120.673 119.950 -0.301 0.000 2.553 185 F HA 0.083 4.621 4.527 0.019 0.000 0.356 185 F C 0.573 175.957 175.800 -0.692 0.000 1.142 185 F CA 0.597 58.299 58.000 -0.497 0.000 1.322 185 F CB 0.390 38.977 39.000 -0.688 0.000 1.126 185 F HN 0.395 nan 8.300 nan 0.000 0.599 186 H N 1.474 120.490 119.070 -0.090 0.000 2.589 186 H HA 0.369 4.937 4.556 0.019 0.000 0.351 186 H C -1.397 173.840 175.328 -0.152 0.000 1.074 186 H CA -0.659 55.375 56.048 -0.023 0.000 1.203 186 H CB 1.173 31.022 29.762 0.146 0.000 1.558 186 H HN 0.421 nan 8.280 nan 0.000 0.522 187 Y N 2.307 122.726 120.300 0.198 0.000 2.409 187 Y HA 0.472 5.033 4.550 0.019 0.000 0.339 187 Y C -0.463 175.479 175.900 0.071 0.000 1.033 187 Y CA -0.898 57.233 58.100 0.052 0.000 1.094 187 Y CB 1.181 39.635 38.460 -0.011 0.000 1.210 187 Y HN 0.401 nan 8.280 nan 0.000 0.456 188 I N 2.354 123.025 120.570 0.168 0.000 2.465 188 I HA 0.278 4.459 4.170 0.019 0.000 0.291 188 I C -0.613 175.559 176.117 0.092 0.000 1.014 188 I CA -0.626 60.747 61.300 0.123 0.000 1.093 188 I CB 1.616 39.681 38.000 0.107 0.000 1.267 188 I HN 0.566 nan 8.210 nan 0.000 0.431 189 N N 5.099 123.844 118.700 0.075 0.000 2.508 189 N HA 0.391 5.143 4.740 0.019 0.000 0.264 189 N C -0.782 174.758 175.510 0.050 0.000 1.216 189 N CA -0.649 52.433 53.050 0.054 0.000 0.943 189 N CB 0.666 39.170 38.487 0.029 0.000 1.113 189 N HN 0.399 nan 8.380 nan 0.000 0.447 190 L N 2.725 123.978 121.223 0.051 0.000 2.490 190 L HA -0.007 4.345 4.340 0.019 0.000 0.274 190 L C 1.598 178.460 176.870 -0.013 0.000 1.201 190 L CA -0.091 54.766 54.840 0.029 0.000 0.869 190 L CB 0.317 42.364 42.059 -0.020 0.000 1.123 190 L HN 0.646 nan 8.230 nan 0.000 0.484 191 I N 1.681 122.243 120.570 -0.013 0.000 2.113 191 I HA -0.281 3.900 4.170 0.019 0.000 0.242 191 I C 1.076 177.156 176.117 -0.061 0.000 1.064 191 I CA 1.804 63.088 61.300 -0.028 0.000 1.320 191 I CB -0.310 37.677 38.000 -0.022 0.000 1.028 191 I HN 0.682 nan 8.210 nan 0.000 0.406 192 K N -0.577 119.758 120.400 -0.108 0.000 2.527 192 K HA 0.329 4.660 4.320 0.019 0.000 0.260 192 K C -0.563 175.864 176.600 -0.288 0.000 0.937 192 K CA -0.695 55.496 56.287 -0.160 0.000 0.826 192 K CB 1.565 33.974 32.500 -0.150 0.000 1.359 192 K HN -0.205 nan 8.250 nan 0.000 0.434 193 T N 0.085 114.441 114.554 -0.331 0.000 2.903 193 T HA 0.328 4.690 4.350 0.019 0.000 0.314 193 T C 1.160 175.352 174.700 -0.847 0.000 1.078 193 T CA 2.147 63.879 62.100 -0.613 0.000 1.114 193 T CB -0.210 68.440 68.868 -0.363 0.000 0.987 193 T HN 1.031 nan 8.240 nan 0.000 0.548 194 G N 1.874 109.619 108.800 -1.758 0.000 2.218 194 G HA2 -0.129 3.842 3.960 0.019 0.000 0.216 194 G HA3 -0.129 3.842 3.960 0.019 0.000 0.216 194 G C -0.145 174.262 174.900 -0.823 0.000 0.994 194 G CA -0.017 44.375 45.100 -1.180 0.000 0.637 194 G HN 1.154 nan 8.290 nan 0.000 0.505 195 V N -0.959 118.458 119.914 -0.829 0.000 2.851 195 V HA 0.551 4.682 4.120 0.019 0.000 0.307 195 V C -0.519 175.506 176.094 -0.116 0.000 1.129 195 V CA -0.925 61.225 62.300 -0.250 0.000 0.932 195 V CB 1.695 33.458 31.823 -0.101 0.000 1.024 195 V HN 0.308 nan 8.190 nan 0.000 0.426 196 W N 2.954 124.425 121.300 0.286 0.000 1.438 196 W HA 0.520 5.191 4.660 0.018 0.000 0.455 196 W C 0.495 177.108 176.519 0.157 0.000 0.656 196 W CA 0.055 57.568 57.345 0.280 0.000 2.049 196 W CB 0.292 29.931 29.460 0.298 0.000 1.683 196 W HN 0.566 nan 8.180 nan 0.000 0.228 197 Q N 2.756 122.709 119.800 0.255 0.000 2.323 197 Q HA 0.565 4.917 4.340 0.019 0.000 0.271 197 Q C -0.432 175.634 176.000 0.110 0.000 1.048 197 Q CA -0.753 55.144 55.803 0.156 0.000 0.792 197 Q CB 1.867 30.660 28.738 0.091 0.000 1.280 197 Q HN 0.448 nan 8.270 nan 0.000 0.441 198 I N -0.730 119.896 120.570 0.093 0.000 3.067 198 I HA 0.583 4.764 4.170 0.019 0.000 0.312 198 I C -0.731 175.410 176.117 0.041 0.000 1.073 198 I CA -1.287 60.051 61.300 0.064 0.000 1.016 198 I CB 1.951 39.993 38.000 0.070 0.000 1.227 198 I HN 0.496 nan 8.210 nan 0.000 0.456 199 Q N 2.853 122.669 119.800 0.026 0.000 2.313 199 Q HA 0.375 4.727 4.340 0.019 0.000 0.266 199 Q C -0.913 175.083 176.000 -0.006 0.000 0.989 199 Q CA 0.269 56.079 55.803 0.012 0.000 0.890 199 Q CB 1.041 29.778 28.738 -0.001 0.000 1.200 199 Q HN 0.738 nan 8.270 nan 0.000 0.396 200 M N 4.007 123.600 119.600 -0.011 0.000 2.294 200 M HA 0.333 4.824 4.480 0.019 0.000 0.335 200 M C -0.326 175.938 176.300 -0.060 0.000 1.079 200 M CA -0.065 55.208 55.300 -0.044 0.000 0.982 200 M CB 1.108 33.666 32.600 -0.071 0.000 1.651 200 M HN 0.646 nan 8.290 nan 0.000 0.437 201 K N 2.501 122.829 120.400 -0.121 0.000 2.367 201 K HA 0.395 4.726 4.320 0.019 0.000 0.194 201 K C 0.111 176.682 176.600 -0.048 0.000 1.027 201 K CA 0.129 56.316 56.287 -0.168 0.000 1.075 201 K CB 0.750 32.941 32.500 -0.515 0.000 0.845 201 K HN 0.891 nan 8.250 nan 0.000 0.529 202 G N 0.155 108.951 108.800 -0.007 0.000 2.376 202 G HA2 0.204 4.175 3.960 0.019 0.000 0.302 202 G HA3 0.204 4.175 3.960 0.019 0.000 0.302 202 G C -1.832 173.016 174.900 -0.087 0.000 1.586 202 G CA -0.905 44.196 45.100 0.001 0.000 0.907 202 G HN -0.123 nan 8.290 nan 0.000 0.655 203 V N 1.333 121.143 119.914 -0.173 0.000 2.444 203 V HA 0.768 4.899 4.120 0.019 0.000 0.294 203 V C 0.370 176.306 176.094 -0.263 0.000 1.022 203 V CA -0.332 61.748 62.300 -0.368 0.000 0.850 203 V CB 1.469 32.947 31.823 -0.575 0.000 0.992 203 V HN 1.340 nan 8.190 nan 0.000 0.426 204 S N 4.108 119.628 115.700 -0.301 0.000 2.501 204 S HA 0.817 5.299 4.470 0.019 0.000 0.301 204 S C -0.871 173.596 174.600 -0.222 0.000 1.096 204 S CA -0.727 57.353 58.200 -0.200 0.000 1.063 204 S CB 1.945 65.057 63.200 -0.146 0.000 1.042 204 S HN 0.405 nan 8.310 nan 0.000 0.494 205 V N 3.406 123.235 119.914 -0.143 0.000 2.326 205 V HA 0.719 4.851 4.120 0.019 0.000 0.281 205 V C 1.177 177.233 176.094 -0.064 0.000 1.015 205 V CA 0.467 62.698 62.300 -0.115 0.000 0.823 205 V CB 0.022 31.792 31.823 -0.088 0.000 1.009 205 V HN 1.546 nan 8.190 nan 0.000 0.436 206 G N 4.938 113.708 108.800 -0.049 0.000 2.556 206 G HA2 -0.276 3.695 3.960 0.019 0.000 0.283 206 G HA3 -0.276 3.695 3.960 0.019 0.000 0.283 206 G C 0.603 175.479 174.900 -0.040 0.000 1.177 206 G CA 0.322 45.405 45.100 -0.028 0.000 0.978 206 G HN 1.114 nan 8.290 nan 0.000 0.554 207 S N 1.021 116.703 115.700 -0.030 0.000 2.979 207 S HA 0.584 5.066 4.470 0.019 0.000 0.210 207 S C 0.005 174.586 174.600 -0.033 0.000 1.364 207 S CA 1.028 59.208 58.200 -0.033 0.000 1.208 207 S CB -1.188 61.998 63.200 -0.024 0.000 1.167 207 S HN 2.101 nan 8.310 nan 0.000 0.519 208 S N 0.331 116.006 115.700 -0.042 0.000 2.586 208 S HA 0.230 4.712 4.470 0.019 0.000 0.296 208 S C -0.682 173.890 174.600 -0.047 0.000 1.120 208 S CA -0.762 57.417 58.200 -0.036 0.000 0.927 208 S CB 0.730 63.916 63.200 -0.024 0.000 1.114 208 S HN 0.124 nan 8.310 nan 0.000 0.453 209 T N 4.259 118.789 114.554 -0.041 0.000 3.474 209 T HA 0.264 4.626 4.350 0.019 0.000 0.270 209 T C 1.210 175.897 174.700 -0.020 0.000 1.079 209 T CA -0.173 61.904 62.100 -0.039 0.000 1.110 209 T CB -0.887 67.968 68.868 -0.022 0.000 1.087 209 T HN 0.776 nan 8.240 nan 0.000 0.784 210 L N 0.806 122.015 121.223 -0.023 0.000 2.607 210 L HA 0.574 4.925 4.340 0.019 0.000 0.228 210 L C -0.017 176.867 176.870 0.022 0.000 1.123 210 L CA 0.404 55.243 54.840 -0.001 0.000 0.890 210 L CB -0.211 41.845 42.059 -0.004 0.000 1.103 210 L HN 0.295 nan 8.230 nan 0.000 0.468 211 L N -1.465 119.773 121.223 0.025 0.000 2.376 211 L HA 0.392 4.744 4.340 0.019 0.000 0.258 211 L C 0.330 177.253 176.870 0.088 0.000 1.013 211 L CA -1.064 53.830 54.840 0.091 0.000 0.822 211 L CB 1.913 44.069 42.059 0.162 0.000 1.388 211 L HN 0.027 nan 8.230 nan 0.000 0.413 212 c N 0.700 119.400 118.600 0.166 0.000 4.268 212 c HA -0.154 4.428 4.570 0.019 0.000 0.299 212 c C 1.675 175.809 174.090 0.073 0.000 1.429 212 c CA 0.945 57.366 56.329 0.153 0.000 2.018 212 c CB -1.724 40.868 42.510 0.136 0.000 1.277 212 c HN 1.017 nan 8.230 nan 0.000 0.767 213 E N -0.163 120.074 120.200 0.061 0.000 2.208 213 E HA -0.097 4.265 4.350 0.019 0.000 0.193 213 E C 0.924 177.545 176.600 0.034 0.000 0.988 213 E CA 1.285 57.708 56.400 0.039 0.000 0.828 213 E CB -0.002 29.717 29.700 0.033 0.000 0.763 213 E HN 0.755 nan 8.360 nan 0.000 0.478 214 D N 0.154 120.577 120.400 0.039 0.000 2.615 214 D HA 0.204 4.856 4.640 0.019 0.000 0.236 214 D C 0.282 176.600 176.300 0.031 0.000 1.233 214 D CA 0.251 54.269 54.000 0.030 0.000 0.829 214 D CB 0.572 41.389 40.800 0.028 0.000 1.024 214 D HN 0.142 nan 8.370 nan 0.000 0.490 215 G N 0.551 109.371 108.800 0.032 0.000 2.755 215 G HA2 -0.064 3.908 3.960 0.019 0.000 0.686 215 G HA3 -0.064 3.908 3.960 0.019 0.000 0.686 215 G C 0.126 175.066 174.900 0.066 0.000 1.427 215 G CA -0.634 44.483 45.100 0.028 0.000 0.873 215 G HN 0.606 nan 8.290 nan 0.000 0.580 216 c N -0.532 118.116 118.600 0.078 0.000 3.254 216 c HA 0.875 5.457 4.570 0.019 0.000 0.374 216 c C -1.008 173.158 174.090 0.126 0.000 1.710 216 c CA -1.218 55.196 56.329 0.141 0.000 1.149 216 c CB 0.867 43.545 42.510 0.281 0.000 2.019 216 c HN 1.345 nan 8.230 nan 0.000 0.427 217 L N 1.632 122.967 121.223 0.186 0.000 2.346 217 L HA 0.809 5.161 4.340 0.019 0.000 0.274 217 L C 0.307 177.290 176.870 0.189 0.000 1.007 217 L CA -0.503 54.422 54.840 0.142 0.000 0.818 217 L CB 1.427 43.552 42.059 0.110 0.000 1.284 217 L HN 1.193 nan 8.230 nan 0.000 0.424 218 A N 3.369 126.251 122.820 0.104 0.000 2.340 218 A HA 0.651 4.982 4.320 0.019 0.000 0.297 218 A C -1.064 176.565 177.584 0.074 0.000 1.195 218 A CA -0.467 51.612 52.037 0.071 0.000 0.769 218 A CB 0.785 19.743 19.000 -0.070 0.000 1.163 218 A HN 0.613 nan 8.150 nan 0.000 0.472 219 L N 3.508 124.792 121.223 0.102 0.000 2.331 219 L HA 0.474 4.826 4.340 0.019 0.000 0.278 219 L C -0.432 176.497 176.870 0.099 0.000 1.106 219 L CA 0.039 54.956 54.840 0.128 0.000 0.824 219 L CB 1.360 43.500 42.059 0.136 0.000 1.142 219 L HN 0.437 nan 8.230 nan 0.000 0.443 220 V N 4.450 124.461 119.914 0.160 0.000 2.320 220 V HA 0.283 4.414 4.120 0.019 0.000 0.265 220 V C -0.478 175.711 176.094 0.158 0.000 1.048 220 V CA -0.438 61.949 62.300 0.146 0.000 0.865 220 V CB 0.850 32.788 31.823 0.191 0.000 1.043 220 V HN 0.645 nan 8.190 nan 0.000 0.474 221 D N 3.461 123.909 120.400 0.080 0.000 2.446 221 D HA 0.200 4.852 4.640 0.019 0.000 0.251 221 D C 1.328 177.618 176.300 -0.016 0.000 1.137 221 D CA -0.128 53.898 54.000 0.044 0.000 0.890 221 D CB 1.862 42.719 40.800 0.095 0.000 1.071 221 D HN 0.602 nan 8.370 nan 0.000 0.528 222 T N -0.399 114.040 114.554 -0.192 0.000 3.035 222 T HA 0.023 4.385 4.350 0.019 0.000 0.268 222 T C 1.615 176.329 174.700 0.023 0.000 1.109 222 T CA 0.709 62.650 62.100 -0.264 0.000 1.119 222 T CB 0.122 68.376 68.868 -1.024 0.000 0.900 222 T HN 0.278 nan 8.240 nan 0.000 0.503 223 G N 0.447 109.245 108.800 -0.004 0.000 3.042 223 G HA2 0.541 4.513 3.960 0.019 0.000 0.212 223 G HA3 0.541 4.513 3.960 0.019 0.000 0.212 223 G C 0.407 175.318 174.900 0.019 0.000 1.166 223 G CA 0.026 45.122 45.100 -0.006 0.000 0.767 223 G HN 0.808 nan 8.290 nan 0.000 0.546 224 A N 0.002 122.872 122.820 0.084 0.000 2.305 224 A HA 0.658 4.989 4.320 0.019 0.000 0.322 224 A C 1.283 178.964 177.584 0.161 0.000 1.187 224 A CA -0.148 51.959 52.037 0.117 0.000 0.825 224 A CB 1.247 20.344 19.000 0.161 0.000 1.164 224 A HN 0.079 nan 8.150 nan 0.000 0.498 225 S N 0.745 116.505 115.700 0.099 0.000 2.387 225 S HA 0.035 4.517 4.470 0.019 0.000 0.226 225 S C 0.410 175.273 174.600 0.439 0.000 1.026 225 S CA 1.011 59.308 58.200 0.161 0.000 0.972 225 S CB -0.227 62.897 63.200 -0.126 0.000 0.814 225 S HN 0.706 nan 8.310 nan 0.000 0.477 226 Y N -0.376 120.050 120.300 0.210 0.000 2.675 226 Y HA 0.518 5.080 4.550 0.021 0.000 0.328 226 Y C 0.021 176.082 175.900 0.268 0.000 1.092 226 Y CA -1.639 56.611 58.100 0.249 0.000 1.190 226 Y CB 0.889 39.495 38.460 0.244 0.000 1.350 226 Y HN -0.058 nan 8.280 nan 0.000 0.525 227 I N 1.663 122.491 120.570 0.430 0.000 2.395 227 I HA 0.114 4.296 4.170 0.019 0.000 0.289 227 I C -0.252 176.114 176.117 0.415 0.000 1.023 227 I CA 0.191 61.686 61.300 0.324 0.000 1.350 227 I CB 1.017 39.158 38.000 0.234 0.000 1.409 227 I HN 0.459 nan 8.210 nan 0.000 0.507 228 S N 4.140 120.026 115.700 0.309 0.000 2.568 228 S HA 0.917 5.399 4.470 0.019 0.000 0.293 228 S C -0.440 174.195 174.600 0.059 0.000 1.089 228 S CA -0.708 57.568 58.200 0.126 0.000 0.945 228 S CB 2.135 65.279 63.200 -0.093 0.000 1.077 228 S HN 0.782 nan 8.310 nan 0.000 0.485 229 G N 0.597 109.240 108.800 -0.260 0.000 2.730 229 G HA2 0.633 4.605 3.960 0.019 0.000 0.289 229 G HA3 0.633 4.605 3.960 0.019 0.000 0.289 229 G C -0.324 174.251 174.900 -0.542 0.000 1.341 229 G CA -0.518 44.087 45.100 -0.824 0.000 0.932 229 G HN 1.363 nan 8.290 nan 0.000 0.481 230 S N -0.821 114.527 115.700 -0.586 0.000 2.566 230 S HA 0.104 4.585 4.470 0.019 0.000 0.280 230 S C 1.474 175.927 174.600 -0.245 0.000 1.343 230 S CA 0.813 58.820 58.200 -0.322 0.000 1.036 230 S CB 0.845 63.884 63.200 -0.268 0.000 0.866 230 S HN 0.564 nan 8.310 nan 0.000 0.526 231 T N 2.533 117.009 114.554 -0.129 0.000 2.665 231 T HA -0.162 4.200 4.350 0.019 0.000 0.268 231 T C 2.221 176.887 174.700 -0.056 0.000 1.035 231 T CA 2.024 64.090 62.100 -0.057 0.000 1.151 231 T CB -0.890 67.969 68.868 -0.015 0.000 0.862 231 T HN 0.910 nan 8.240 nan 0.000 0.438 232 S N 1.451 117.109 115.700 -0.070 0.000 2.383 232 S HA -0.069 4.412 4.470 0.019 0.000 0.227 232 S C 2.357 176.917 174.600 -0.067 0.000 1.026 232 S CA 1.122 59.292 58.200 -0.049 0.000 0.981 232 S CB -0.574 62.604 63.200 -0.038 0.000 0.818 232 S HN 0.368 nan 8.310 nan 0.000 0.472 233 S N 1.776 117.391 115.700 -0.142 0.000 2.368 233 S HA 0.061 4.543 4.470 0.019 0.000 0.225 233 S C 1.787 176.311 174.600 -0.128 0.000 1.030 233 S CA 1.117 59.224 58.200 -0.155 0.000 0.999 233 S CB -0.380 62.556 63.200 -0.441 0.000 0.844 233 S HN 0.392 nan 8.310 nan 0.000 0.459 234 I N 1.733 122.191 120.570 -0.187 0.000 2.406 234 I HA -0.050 4.131 4.170 0.019 0.000 0.249 234 I C 2.290 178.318 176.117 -0.148 0.000 1.122 234 I CA 1.031 62.235 61.300 -0.159 0.000 1.431 234 I CB -1.388 36.522 38.000 -0.150 0.000 1.087 234 I HN 0.356 nan 8.210 nan 0.000 0.424 235 E N 0.982 121.152 120.200 -0.050 0.000 2.070 235 E HA -0.301 4.061 4.350 0.019 0.000 0.197 235 E C 2.165 178.757 176.600 -0.013 0.000 1.004 235 E CA 1.744 58.149 56.400 0.009 0.000 0.805 235 E CB -0.129 29.598 29.700 0.045 0.000 0.744 235 E HN 0.380 nan 8.360 nan 0.000 0.451 236 K N 0.958 121.351 120.400 -0.011 0.000 2.057 236 K HA -0.114 4.217 4.320 0.019 0.000 0.206 236 K C 2.222 178.820 176.600 -0.003 0.000 1.050 236 K CA 0.730 57.020 56.287 0.004 0.000 0.935 236 K CB -0.102 32.411 32.500 0.021 0.000 0.715 236 K HN 0.098 nan 8.250 nan 0.000 0.439 237 L N 0.507 121.724 121.223 -0.010 0.000 2.017 237 L HA -0.193 4.159 4.340 0.019 0.000 0.208 237 L C 2.189 179.019 176.870 -0.067 0.000 1.073 237 L CA 1.480 56.311 54.840 -0.015 0.000 0.745 237 L CB -0.228 41.849 42.059 0.030 0.000 0.894 237 L HN 0.410 nan 8.230 nan 0.000 0.432 238 M N -0.659 118.855 119.600 -0.142 0.000 2.200 238 M HA -0.199 4.292 4.480 0.019 0.000 0.265 238 M C 2.000 178.286 176.300 -0.023 0.000 1.066 238 M CA 1.312 56.514 55.300 -0.162 0.000 1.127 238 M CB -1.152 31.172 32.600 -0.461 0.000 1.379 238 M HN 0.348 nan 8.290 nan 0.000 0.420 239 E N 0.648 120.849 120.200 0.001 0.000 2.097 239 E HA -0.209 4.153 4.350 0.019 0.000 0.196 239 E C 1.895 178.509 176.600 0.024 0.000 1.000 239 E CA 1.757 58.174 56.400 0.028 0.000 0.804 239 E CB 0.079 29.795 29.700 0.026 0.000 0.740 239 E HN 0.442 nan 8.360 nan 0.000 0.454 240 A N 0.677 123.504 122.820 0.011 0.000 1.968 240 A HA -0.053 4.278 4.320 0.019 0.000 0.217 240 A C 2.132 179.730 177.584 0.024 0.000 1.169 240 A CA 0.819 52.863 52.037 0.013 0.000 0.638 240 A CB -0.348 18.652 19.000 0.000 0.000 0.812 240 A HN 0.319 nan 8.150 nan 0.000 0.446 241 L N -1.261 119.979 121.223 0.028 0.000 2.492 241 L HA 0.147 4.499 4.340 0.019 0.000 0.223 241 L C 1.659 178.572 176.870 0.072 0.000 1.132 241 L CA 0.538 55.415 54.840 0.062 0.000 0.850 241 L CB -0.395 41.712 42.059 0.080 0.000 0.966 241 L HN 0.559 nan 8.230 nan 0.000 0.454 242 G N 0.648 109.485 108.800 0.062 0.000 2.176 242 G HA2 -0.247 3.725 3.960 0.019 0.000 0.252 242 G HA3 -0.247 3.725 3.960 0.019 0.000 0.252 242 G C 0.267 175.224 174.900 0.095 0.000 1.024 242 G CA 0.156 45.298 45.100 0.070 0.000 0.755 242 G HN 0.510 nan 8.290 nan 0.000 0.507 243 A N -0.507 122.384 122.820 0.119 0.000 2.302 243 A HA 0.774 5.106 4.320 0.019 0.000 0.285 243 A C 0.450 178.179 177.584 0.241 0.000 1.105 243 A CA -0.183 51.964 52.037 0.183 0.000 0.816 243 A CB 0.685 19.811 19.000 0.210 0.000 1.067 243 A HN 0.471 nan 8.150 nan 0.000 0.489 244 K N 1.532 122.064 120.400 0.220 0.000 2.159 244 K HA 0.349 4.680 4.320 0.019 0.000 0.266 244 K C -0.360 176.293 176.600 0.088 0.000 0.975 244 K CA -0.639 55.737 56.287 0.149 0.000 0.865 244 K CB 1.730 34.272 32.500 0.070 0.000 1.087 244 K HN 0.595 nan 8.250 nan 0.000 0.446 245 K N 3.840 124.194 120.400 -0.076 0.000 2.276 245 K HA 0.174 4.505 4.320 0.019 0.000 0.283 245 K C -0.373 176.049 176.600 -0.297 0.000 1.044 245 K CA -0.135 55.840 56.287 -0.520 0.000 0.944 245 K CB 0.609 32.830 32.500 -0.465 0.000 1.012 245 K HN 0.579 nan 8.250 nan 0.000 0.472 246 R N 2.440 122.749 120.500 -0.318 0.000 3.024 246 R HA 0.213 4.565 4.340 0.019 0.000 0.224 246 R C 1.239 177.384 176.300 -0.258 0.000 1.490 246 R CA -0.969 55.007 56.100 -0.207 0.000 1.057 246 R CB -0.190 30.037 30.300 -0.122 0.000 1.723 246 R HN 0.400 nan 8.270 nan 0.000 0.520 247 L N 0.289 121.330 121.223 -0.303 0.000 1.970 247 L HA -0.108 4.244 4.340 0.019 0.000 0.212 247 L C 1.394 177.947 176.870 -0.529 0.000 1.071 247 L CA 2.058 56.576 54.840 -0.537 0.000 0.751 247 L CB -0.199 41.349 42.059 -0.850 0.000 0.889 247 L HN 0.552 nan 8.230 nan 0.000 0.432 248 F N -1.482 118.459 119.950 -0.016 0.000 2.682 248 F HA 0.236 4.774 4.527 0.019 0.000 0.308 248 F C 0.160 176.008 175.800 0.082 0.000 1.093 248 F CA -0.523 57.497 58.000 0.034 0.000 1.244 248 F CB 0.358 39.372 39.000 0.024 0.000 1.052 248 F HN 0.207 nan 8.300 nan 0.000 0.573 249 D N -1.872 118.620 120.400 0.153 0.000 2.692 249 D HA 0.201 4.853 4.640 0.019 0.000 0.303 249 D C -1.577 174.726 176.300 0.004 0.000 1.278 249 D CA -0.652 53.466 54.000 0.197 0.000 0.852 249 D CB 1.078 42.019 40.800 0.234 0.000 1.375 249 D HN -0.134 nan 8.370 nan 0.000 0.453 250 Y N -0.679 119.716 120.300 0.159 0.000 2.409 250 Y HA 0.534 5.095 4.550 0.019 0.000 0.343 250 Y C 0.104 176.074 175.900 0.116 0.000 0.973 250 Y CA -0.763 57.412 58.100 0.124 0.000 1.064 250 Y CB 2.294 40.834 38.460 0.133 0.000 1.207 250 Y HN 0.467 nan 8.280 nan 0.000 0.452 251 V N 1.498 121.553 119.914 0.235 0.000 2.914 251 V HA 0.953 5.085 4.120 0.019 0.000 0.314 251 V C -0.784 175.403 176.094 0.155 0.000 1.084 251 V CA -1.066 61.333 62.300 0.165 0.000 0.963 251 V CB 1.288 33.170 31.823 0.099 0.000 1.025 251 V HN 0.621 nan 8.190 nan 0.000 0.432 252 V N -0.145 119.843 119.914 0.124 0.000 3.046 252 V HA 0.662 4.793 4.120 0.019 0.000 0.316 252 V C -0.107 176.030 176.094 0.072 0.000 1.104 252 V CA -1.294 61.066 62.300 0.099 0.000 1.006 252 V CB 1.604 33.486 31.823 0.098 0.000 1.058 252 V HN 0.959 nan 8.190 nan 0.000 0.440 253 K N 0.767 121.205 120.400 0.062 0.000 2.484 253 K HA 0.150 4.482 4.320 0.019 0.000 0.280 253 K C 0.876 177.507 176.600 0.051 0.000 1.013 253 K CA 0.217 56.535 56.287 0.051 0.000 1.029 253 K CB 0.406 32.934 32.500 0.048 0.000 0.902 253 K HN 0.813 nan 8.250 nan 0.000 0.481 254 c N 2.635 121.261 118.600 0.042 0.000 2.411 254 c HA -0.139 4.443 4.570 0.019 0.000 0.279 254 c C 2.322 176.454 174.090 0.071 0.000 1.288 254 c CA 1.088 57.437 56.329 0.032 0.000 1.764 254 c CB -1.138 41.372 42.510 -0.001 0.000 1.974 254 c HN 0.958 nan 8.230 nan 0.000 0.498 255 N N 1.310 120.064 118.700 0.091 0.000 2.381 255 N HA -0.160 4.592 4.740 0.019 0.000 0.182 255 N C 1.201 176.765 175.510 0.090 0.000 1.025 255 N CA 1.305 54.425 53.050 0.118 0.000 0.888 255 N CB -0.598 37.941 38.487 0.086 0.000 0.965 255 N HN 0.636 nan 8.380 nan 0.000 0.438 256 E N 0.204 120.445 120.200 0.068 0.000 2.299 256 E HA 0.041 4.403 4.350 0.019 0.000 0.193 256 E C 2.022 178.650 176.600 0.048 0.000 0.998 256 E CA 0.475 56.908 56.400 0.055 0.000 0.851 256 E CB -0.194 29.538 29.700 0.053 0.000 0.795 256 E HN 0.532 nan 8.360 nan 0.000 0.492 257 G N 2.653 111.481 108.800 0.046 0.000 2.529 257 G HA2 -0.246 3.725 3.960 0.019 0.000 0.219 257 G HA3 -0.246 3.725 3.960 0.019 0.000 0.219 257 G C -0.808 174.080 174.900 -0.019 0.000 1.177 257 G CA 0.759 45.862 45.100 0.006 0.000 0.773 257 G HN 0.259 nan 8.290 nan 0.000 0.573 258 P HA 0.004 nan 4.420 nan 0.000 0.222 258 P C 1.718 179.014 177.300 -0.007 0.000 1.147 258 P CA 1.855 64.965 63.100 0.016 0.000 0.790 258 P CB -0.098 31.648 31.700 0.076 0.000 0.780 259 T N -4.597 109.961 114.554 0.007 0.000 3.105 259 T HA 0.237 4.599 4.350 0.019 0.000 0.253 259 T C 0.597 175.310 174.700 0.022 0.000 1.047 259 T CA -0.250 61.856 62.100 0.010 0.000 0.944 259 T CB -0.714 68.162 68.868 0.014 0.000 1.016 259 T HN -0.087 nan 8.240 nan 0.000 0.544 260 L N 2.697 123.933 121.223 0.022 0.000 2.483 260 L HA 0.306 4.658 4.340 0.019 0.000 0.275 260 L C -1.683 175.247 176.870 0.100 0.000 1.220 260 L CA -1.893 52.990 54.840 0.072 0.000 0.833 260 L CB -0.011 42.112 42.059 0.106 0.000 1.102 260 L HN 0.096 nan 8.230 nan 0.000 0.490 261 P HA 0.093 nan 4.420 nan 0.000 0.274 261 P C -1.095 176.306 177.300 0.169 0.000 1.246 261 P CA -0.570 62.593 63.100 0.104 0.000 0.795 261 P CB 0.483 32.219 31.700 0.060 0.000 1.006 262 D N 0.276 120.738 120.400 0.104 0.000 2.400 262 D HA 0.190 4.841 4.640 0.019 0.000 0.238 262 D C 0.212 176.523 176.300 0.019 0.000 1.157 262 D CA 0.685 54.745 54.000 0.100 0.000 0.889 262 D CB 0.084 40.908 40.800 0.040 0.000 1.199 262 D HN 0.227 nan 8.370 nan 0.000 0.436 263 I N 0.876 121.433 120.570 -0.023 0.000 2.466 263 I HA 0.223 4.405 4.170 0.019 0.000 0.289 263 I C -0.286 175.669 176.117 -0.270 0.000 1.026 263 I CA -0.548 60.612 61.300 -0.234 0.000 1.078 263 I CB 1.725 39.505 38.000 -0.366 0.000 1.249 263 I HN 0.053 nan 8.210 nan 0.000 0.429 264 S N 5.135 120.584 115.700 -0.419 0.000 2.532 264 S HA 0.701 5.182 4.470 0.019 0.000 0.301 264 S C -0.914 173.343 174.600 -0.571 0.000 1.083 264 S CA -0.500 57.519 58.200 -0.302 0.000 1.025 264 S CB 1.428 64.535 63.200 -0.155 0.000 1.056 264 S HN 0.304 nan 8.310 nan 0.000 0.494 265 F N 1.921 121.876 119.950 0.008 0.000 2.496 265 F HA 0.281 4.820 4.527 0.020 0.000 0.341 265 F C 0.129 175.980 175.800 0.084 0.000 1.134 265 F CA -0.748 57.225 58.000 -0.045 0.000 0.968 265 F CB 1.022 39.975 39.000 -0.079 0.000 1.205 265 F HN 0.559 nan 8.300 nan 0.000 0.436 266 H N 5.348 124.445 119.070 0.045 0.000 2.846 266 H HA 0.531 5.098 4.556 0.019 0.000 0.278 266 H C -1.211 174.161 175.328 0.074 0.000 1.117 266 H CA -0.542 55.533 56.048 0.044 0.000 1.406 266 H CB 0.221 29.972 29.762 -0.019 0.000 1.445 266 H HN 0.587 nan 8.280 nan 0.000 0.469 267 L N 3.785 125.222 121.223 0.356 0.000 2.372 267 L HA 0.316 4.667 4.340 0.019 0.000 0.274 267 L C 0.991 178.003 176.870 0.237 0.000 0.988 267 L CA -0.730 54.225 54.840 0.192 0.000 0.833 267 L CB 1.973 44.095 42.059 0.105 0.000 1.236 267 L HN 0.860 nan 8.230 nan 0.000 0.410 268 G N 2.003 110.856 108.800 0.088 0.000 2.356 268 G HA2 -0.094 3.877 3.960 0.019 0.000 0.296 268 G HA3 -0.094 3.877 3.960 0.019 0.000 0.296 268 G C 0.927 175.905 174.900 0.129 0.000 1.022 268 G CA 0.788 45.948 45.100 0.099 0.000 0.961 268 G HN 1.451 nan 8.290 nan 0.000 0.510 269 G N -1.915 106.972 108.800 0.144 0.000 2.147 269 G HA2 -0.120 3.851 3.960 0.019 0.000 0.244 269 G HA3 -0.120 3.851 3.960 0.019 0.000 0.244 269 G C 0.122 175.090 174.900 0.113 0.000 1.005 269 G CA 1.179 46.403 45.100 0.206 0.000 0.713 269 G HN 1.208 nan 8.290 nan 0.000 0.515 270 K N 0.076 120.553 120.400 0.128 0.000 2.464 270 K HA 0.575 4.907 4.320 0.019 0.000 0.253 270 K C -0.533 175.972 176.600 -0.159 0.000 0.933 270 K CA -0.744 55.444 56.287 -0.165 0.000 0.801 270 K CB 1.301 33.539 32.500 -0.436 0.000 1.271 270 K HN 0.073 nan 8.250 nan 0.000 0.430 271 E N 2.257 122.250 120.200 -0.344 0.000 2.200 271 E HA 0.161 4.523 4.350 0.019 0.000 0.283 271 E C -0.821 175.532 176.600 -0.412 0.000 1.015 271 E CA -0.255 55.987 56.400 -0.263 0.000 0.819 271 E CB 0.820 30.368 29.700 -0.253 0.000 1.081 271 E HN 0.418 nan 8.360 nan 0.000 0.397 272 Y N 1.033 121.298 120.300 -0.058 0.000 2.402 272 Y HA 0.195 4.757 4.550 0.020 0.000 0.332 272 Y C 0.348 176.365 175.900 0.196 0.000 0.960 272 Y CA -0.444 57.584 58.100 -0.120 0.000 1.228 272 Y CB 1.462 39.712 38.460 -0.349 0.000 1.120 272 Y HN 0.132 nan 8.280 nan 0.000 0.491 273 T N 5.441 120.184 114.554 0.315 0.000 2.771 273 T HA 0.525 4.887 4.350 0.019 0.000 0.281 273 T C -0.276 174.584 174.700 0.268 0.000 0.982 273 T CA -0.630 61.607 62.100 0.228 0.000 0.978 273 T CB 0.444 69.367 68.868 0.091 0.000 0.930 273 T HN 0.351 nan 8.240 nan 0.000 0.447 274 L N 3.872 125.252 121.223 0.261 0.000 2.307 274 L HA 0.496 4.847 4.340 0.019 0.000 0.284 274 L C 1.250 178.260 176.870 0.233 0.000 1.023 274 L CA -0.976 54.008 54.840 0.239 0.000 0.810 274 L CB 1.534 43.802 42.059 0.348 0.000 1.231 274 L HN 0.718 nan 8.230 nan 0.000 0.423 275 T N -1.839 112.807 114.554 0.154 0.000 2.824 275 T HA 0.123 4.485 4.350 0.019 0.000 0.277 275 T C 1.310 176.032 174.700 0.036 0.000 0.975 275 T CA -0.102 62.066 62.100 0.113 0.000 0.966 275 T CB 1.419 70.298 68.868 0.019 0.000 1.054 275 T HN 0.687 nan 8.240 nan 0.000 0.533 276 S N 0.603 116.206 115.700 -0.161 0.000 2.399 276 S HA -0.104 4.377 4.470 0.019 0.000 0.231 276 S C 2.407 176.686 174.600 -0.534 0.000 1.022 276 S CA 0.777 58.567 58.200 -0.684 0.000 0.983 276 S CB -1.299 61.666 63.200 -0.392 0.000 0.803 276 S HN 1.068 nan 8.310 nan 0.000 0.480 277 A N 2.294 124.966 122.820 -0.248 0.000 1.978 277 A HA -0.142 4.189 4.320 0.019 0.000 0.220 277 A C 1.907 179.381 177.584 -0.183 0.000 1.170 277 A CA 1.701 53.633 52.037 -0.176 0.000 0.636 277 A CB -0.674 18.269 19.000 -0.094 0.000 0.810 277 A HN 0.579 nan 8.150 nan 0.000 0.448 278 D N -1.733 118.583 120.400 -0.141 0.000 2.234 278 D HA -0.046 4.606 4.640 0.019 0.000 0.205 278 D C 1.252 177.529 176.300 -0.038 0.000 0.962 278 D CA 1.579 55.538 54.000 -0.069 0.000 0.855 278 D CB -0.142 40.670 40.800 0.021 0.000 0.951 278 D HN 0.860 nan 8.370 nan 0.000 0.500 279 Y N -1.230 119.009 120.300 -0.100 0.000 2.527 279 Y HA 0.438 5.000 4.550 0.019 0.000 0.247 279 Y C -0.030 175.776 175.900 -0.157 0.000 1.138 279 Y CA -0.583 57.445 58.100 -0.120 0.000 1.228 279 Y CB 0.147 38.602 38.460 -0.007 0.000 1.252 279 Y HN -0.369 nan 8.280 nan 0.000 0.531 280 V N 2.007 121.680 119.914 -0.402 0.000 2.435 280 V HA 0.231 4.362 4.120 0.019 0.000 0.290 280 V C -0.746 175.203 176.094 -0.242 0.000 1.030 280 V CA -0.706 61.448 62.300 -0.243 0.000 0.881 280 V CB 1.048 32.712 31.823 -0.264 0.000 0.983 280 V HN 0.153 nan 8.190 nan 0.000 0.445 281 F N 3.022 122.933 119.950 -0.064 0.000 2.509 281 F HA 0.305 4.844 4.527 0.020 0.000 0.350 281 F C 0.798 176.548 175.800 -0.083 0.000 1.220 281 F CA -0.127 57.839 58.000 -0.058 0.000 1.151 281 F CB 0.593 39.575 39.000 -0.031 0.000 1.379 281 F HN 0.464 nan 8.300 nan 0.000 0.610 282 Q N 2.767 122.567 119.800 -0.001 0.000 2.348 282 Q HA 0.097 4.449 4.340 0.019 0.000 0.251 282 Q C 0.432 176.353 176.000 -0.133 0.000 1.113 282 Q CA 0.513 56.257 55.803 -0.098 0.000 0.902 282 Q CB 0.350 29.004 28.738 -0.140 0.000 1.333 282 Q HN 0.621 nan 8.270 nan 0.000 0.457 283 E N 1.135 121.257 120.200 -0.130 0.000 2.526 283 E HA 0.195 4.557 4.350 0.019 0.000 0.208 283 E C -0.582 175.904 176.600 -0.190 0.000 0.997 283 E CA -0.047 56.281 56.400 -0.120 0.000 0.961 283 E CB 0.845 30.515 29.700 -0.050 0.000 1.030 283 E HN 0.516 nan 8.360 nan 0.000 0.483 284 S N -1.150 114.358 115.700 -0.321 0.000 2.633 284 S HA 0.189 4.670 4.470 0.019 0.000 0.271 284 S C -1.611 172.744 174.600 -0.409 0.000 1.112 284 S CA -0.677 57.353 58.200 -0.283 0.000 0.828 284 S CB 0.120 63.259 63.200 -0.102 0.000 1.086 284 S HN 0.118 nan 8.310 nan 0.000 0.461 285 Y N 1.256 121.562 120.300 0.009 0.000 2.636 285 Y HA 0.462 5.024 4.550 0.020 0.000 0.260 285 Y C 1.289 177.193 175.900 0.008 0.000 1.177 285 Y CA -0.162 57.941 58.100 0.006 0.000 1.209 285 Y CB 0.580 39.041 38.460 0.002 0.000 1.166 285 Y HN 0.589 nan 8.280 nan 0.000 0.531 286 S N 0.504 116.263 115.700 0.098 0.000 2.549 286 S HA 0.036 4.517 4.470 0.019 0.000 0.283 286 S C 1.404 176.039 174.600 0.059 0.000 1.320 286 S CA 0.171 58.413 58.200 0.070 0.000 1.058 286 S CB 0.615 63.838 63.200 0.040 0.000 0.882 286 S HN 0.491 nan 8.310 nan 0.000 0.498 287 S N 4.609 120.341 115.700 0.053 0.000 2.474 287 S HA 0.001 4.483 4.470 0.019 0.000 0.235 287 S C 1.250 175.871 174.600 0.034 0.000 0.997 287 S CA 0.508 58.734 58.200 0.043 0.000 0.949 287 S CB -0.174 63.049 63.200 0.037 0.000 0.766 287 S HN 0.800 nan 8.310 nan 0.000 0.517 288 K N 0.696 121.114 120.400 0.030 0.000 2.379 288 K HA 0.209 4.540 4.320 0.019 0.000 0.194 288 K C 0.388 177.001 176.600 0.021 0.000 1.031 288 K CA 0.381 56.682 56.287 0.023 0.000 1.037 288 K CB 0.232 32.744 32.500 0.020 0.000 0.824 288 K HN 0.307 nan 8.250 nan 0.000 0.516 289 K N 1.041 121.454 120.400 0.021 0.000 2.139 289 K HA 0.441 4.773 4.320 0.019 0.000 0.243 289 K C -0.550 176.063 176.600 0.021 0.000 0.983 289 K CA -0.592 55.705 56.287 0.016 0.000 0.890 289 K CB 1.556 34.060 32.500 0.007 0.000 1.090 289 K HN -0.115 nan 8.250 nan 0.000 0.445 290 L N 1.164 122.399 121.223 0.021 0.000 2.346 290 L HA 0.446 4.797 4.340 0.019 0.000 0.276 290 L C -0.933 175.957 176.870 0.034 0.000 1.006 290 L CA -0.940 53.920 54.840 0.032 0.000 0.817 290 L CB 1.851 43.929 42.059 0.032 0.000 1.272 290 L HN 0.616 nan 8.230 nan 0.000 0.421 291 c N 1.251 119.882 118.600 0.051 0.000 2.369 291 c HA 0.511 5.093 4.570 0.019 0.000 0.322 291 c C 0.541 174.696 174.090 0.108 0.000 1.258 291 c CA -0.478 55.889 56.329 0.063 0.000 1.487 291 c CB 1.728 44.264 42.510 0.043 0.000 2.165 291 c HN 0.745 nan 8.230 nan 0.000 0.483 292 T N 4.875 119.510 114.554 0.136 0.000 2.897 292 T HA 0.409 4.770 4.350 0.019 0.000 0.294 292 T C -0.068 174.797 174.700 0.275 0.000 1.004 292 T CA -0.130 62.080 62.100 0.184 0.000 1.106 292 T CB 0.398 69.337 68.868 0.119 0.000 0.949 292 T HN 0.396 nan 8.240 nan 0.000 0.520 293 L N 1.757 123.125 121.223 0.242 0.000 2.325 293 L HA 0.553 4.905 4.340 0.019 0.000 0.279 293 L C 0.878 177.763 176.870 0.024 0.000 1.054 293 L CA -1.104 53.862 54.840 0.210 0.000 0.804 293 L CB 1.072 43.284 42.059 0.255 0.000 1.200 293 L HN 0.722 nan 8.230 nan 0.000 0.436 294 A N 5.074 127.814 122.820 -0.134 0.000 3.019 294 A HA 0.546 4.878 4.320 0.019 0.000 0.262 294 A C 0.034 177.366 177.584 -0.421 0.000 1.509 294 A CA 0.034 51.630 52.037 -0.734 0.000 1.159 294 A CB -0.860 17.896 19.000 -0.407 0.000 1.042 294 A HN 0.585 nan 8.150 nan 0.000 0.641 295 I N 0.024 120.516 120.570 -0.130 0.000 2.607 295 I HA 0.426 4.608 4.170 0.019 0.000 0.290 295 I C -0.432 175.921 176.117 0.394 0.000 1.129 295 I CA -0.716 60.705 61.300 0.201 0.000 1.042 295 I CB 2.287 40.369 38.000 0.137 0.000 1.242 295 I HN 0.699 nan 8.210 nan 0.000 0.421 296 H N 3.391 122.636 119.070 0.293 0.000 2.990 296 H HA 0.871 5.438 4.556 0.019 0.000 0.336 296 H C -1.299 174.164 175.328 0.226 0.000 1.306 296 H CA -1.248 55.005 56.048 0.342 0.000 1.118 296 H CB 1.551 31.585 29.762 0.454 0.000 1.856 296 H HN 0.633 nan 8.280 nan 0.000 0.538 297 A N 1.580 124.464 122.820 0.107 0.000 2.328 297 A HA 0.567 4.899 4.320 0.019 0.000 0.284 297 A C -0.557 176.898 177.584 -0.215 0.000 1.160 297 A CA -0.427 51.577 52.037 -0.055 0.000 0.818 297 A CB 0.161 19.209 19.000 0.079 0.000 1.087 297 A HN 0.603 nan 8.150 nan 0.000 0.504 298 M N 2.832 122.294 119.600 -0.231 0.000 2.164 298 M HA 0.261 4.752 4.480 0.019 0.000 0.260 298 M C -1.869 174.365 176.300 -0.110 0.000 0.974 298 M CA -0.487 54.713 55.300 -0.167 0.000 1.020 298 M CB 1.726 34.198 32.600 -0.213 0.000 1.903 298 M HN 0.605 nan 8.290 nan 0.000 0.469 299 D N 5.610 125.971 120.400 -0.064 0.000 2.374 299 D HA 0.317 4.969 4.640 0.019 0.000 0.240 299 D C -0.209 176.075 176.300 -0.026 0.000 1.229 299 D CA 0.287 54.255 54.000 -0.054 0.000 0.895 299 D CB 0.552 41.330 40.800 -0.037 0.000 1.046 299 D HN 0.566 nan 8.370 nan 0.000 0.498 300 I N 4.511 125.066 120.570 -0.024 0.000 2.395 300 I HA 0.188 4.370 4.170 0.019 0.000 0.289 300 I C -1.901 174.217 176.117 0.001 0.000 1.023 300 I CA -1.708 59.594 61.300 0.003 0.000 1.350 300 I CB 1.132 39.143 38.000 0.018 0.000 1.409 300 I HN 0.057 nan 8.210 nan 0.000 0.507 301 P HA 0.396 nan 4.420 nan 0.000 0.280 301 P C -2.668 174.635 177.300 0.004 0.000 1.272 301 P CA -2.144 60.957 63.100 0.002 0.000 0.819 301 P CB -0.199 31.503 31.700 0.003 0.000 1.122 302 P HA 0.071 nan 4.420 nan 0.000 0.268 302 P C -1.433 175.867 177.300 -0.001 0.000 1.208 302 P CA -0.575 62.525 63.100 -0.000 0.000 0.777 302 P CB -0.698 31.001 31.700 -0.002 0.000 0.875 303 P HA -0.015 nan 4.420 nan 0.000 0.235 303 P C 0.950 178.250 177.300 0.000 0.000 1.177 303 P CA 1.006 64.103 63.100 -0.005 0.000 0.785 303 P CB 0.072 31.765 31.700 -0.012 0.000 0.885 304 T N -0.682 113.876 114.554 0.008 0.000 2.812 304 T HA 0.096 4.457 4.350 0.019 0.000 0.264 304 T C 1.226 175.941 174.700 0.025 0.000 1.042 304 T CA 1.411 63.523 62.100 0.019 0.000 1.140 304 T CB -0.484 68.404 68.868 0.033 0.000 0.870 304 T HN 0.216 nan 8.240 nan 0.000 0.445 305 G N 1.242 110.053 108.800 0.019 0.000 2.552 305 G HA2 0.551 4.523 3.960 0.019 0.000 0.318 305 G HA3 0.551 4.523 3.960 0.019 0.000 0.318 305 G C -2.866 172.037 174.900 0.005 0.000 1.240 305 G CA -1.589 43.518 45.100 0.013 0.000 1.002 305 G HN 0.023 nan 8.290 nan 0.000 0.493 306 P HA 0.252 nan 4.420 nan 0.000 0.265 306 P C -0.253 177.047 177.300 0.001 0.000 1.193 306 P CA 0.450 63.538 63.100 -0.019 0.000 0.765 306 P CB 1.117 32.798 31.700 -0.031 0.000 0.823 307 T N 2.263 116.809 114.554 -0.012 0.000 2.932 307 T HA 0.432 4.794 4.350 0.019 0.000 0.318 307 T C -1.483 173.235 174.700 0.029 0.000 1.265 307 T CA -0.633 61.499 62.100 0.054 0.000 1.036 307 T CB 0.311 69.229 68.868 0.083 0.000 1.209 307 T HN 0.103 nan 8.240 nan 0.000 0.484 308 W N 2.279 123.587 121.300 0.013 0.000 2.150 308 W HA 0.607 5.279 4.660 0.020 0.000 0.341 308 W C 0.443 176.955 176.519 -0.012 0.000 1.276 308 W CA -0.199 57.150 57.345 0.006 0.000 1.238 308 W CB 0.544 30.011 29.460 0.012 0.000 1.128 308 W HN 0.814 nan 8.180 nan 0.000 0.581 309 A N 3.106 126.065 122.820 0.230 0.000 2.356 309 A HA 0.733 5.064 4.320 0.019 0.000 0.310 309 A C -1.403 176.226 177.584 0.076 0.000 1.075 309 A CA -0.841 51.275 52.037 0.133 0.000 0.746 309 A CB 0.633 19.709 19.000 0.128 0.000 1.221 309 A HN 0.641 nan 8.150 nan 0.000 0.443 310 L N 3.867 125.058 121.223 -0.053 0.000 2.287 310 L HA 0.495 4.847 4.340 0.019 0.000 0.280 310 L C 1.025 177.893 176.870 -0.003 0.000 1.055 310 L CA -0.312 54.408 54.840 -0.199 0.000 0.863 310 L CB 0.881 42.526 42.059 -0.690 0.000 1.245 310 L HN 0.893 nan 8.230 nan 0.000 0.432 311 G N 1.039 109.914 108.800 0.124 0.000 2.695 311 G HA2 0.429 4.400 3.960 0.019 0.000 0.213 311 G HA3 0.429 4.400 3.960 0.019 0.000 0.213 311 G C 1.017 176.068 174.900 0.251 0.000 1.406 311 G CA 0.255 45.469 45.100 0.191 0.000 1.049 311 G HN 0.555 nan 8.290 nan 0.000 0.573 312 A N -1.195 121.809 122.820 0.307 0.000 1.978 312 A HA -0.024 4.307 4.320 0.019 0.000 0.220 312 A C 2.410 180.158 177.584 0.272 0.000 1.170 312 A CA 2.618 54.861 52.037 0.345 0.000 0.636 312 A CB -1.137 18.070 19.000 0.346 0.000 0.810 312 A HN 0.522 nan 8.150 nan 0.000 0.448 313 T N -1.052 113.671 114.554 0.281 0.000 2.720 313 T HA -0.173 4.189 4.350 0.019 0.000 0.268 313 T C 1.599 176.398 174.700 0.166 0.000 1.037 313 T CA 1.715 63.934 62.100 0.199 0.000 1.144 313 T CB -0.354 68.637 68.868 0.205 0.000 0.864 313 T HN 0.526 nan 8.240 nan 0.000 0.444 314 F N 0.966 120.941 119.950 0.042 0.000 2.149 314 F HA 0.187 4.726 4.527 0.019 0.000 0.294 314 F C 1.962 177.785 175.800 0.038 0.000 1.095 314 F CA 0.656 58.658 58.000 0.003 0.000 1.276 314 F CB -0.203 38.709 39.000 -0.146 0.000 1.023 314 F HN 0.017 nan 8.300 nan 0.000 0.480 315 I N 0.159 120.861 120.570 0.220 0.000 2.361 315 I HA -0.275 3.906 4.170 0.019 0.000 0.251 315 I C 2.421 178.518 176.117 -0.033 0.000 1.133 315 I CA 1.034 62.384 61.300 0.082 0.000 1.413 315 I CB -0.474 37.478 38.000 -0.079 0.000 1.073 315 I HN 0.076 nan 8.210 nan 0.000 0.424 316 R N 0.742 121.234 120.500 -0.013 0.000 2.105 316 R HA -0.243 4.109 4.340 0.019 0.000 0.239 316 R C 2.254 178.472 176.300 -0.138 0.000 1.135 316 R CA 1.630 57.698 56.100 -0.054 0.000 0.967 316 R CB -0.195 30.098 30.300 -0.012 0.000 0.861 316 R HN 0.230 nan 8.270 nan 0.000 0.442 317 K N -0.441 119.773 120.400 -0.311 0.000 2.211 317 K HA 0.020 4.352 4.320 0.019 0.000 0.201 317 K C -0.330 175.772 176.600 -0.831 0.000 1.052 317 K CA 0.751 56.658 56.287 -0.634 0.000 0.973 317 K CB 0.417 32.387 32.500 -0.884 0.000 0.766 317 K HN -0.086 nan 8.250 nan 0.000 0.466 318 F N 1.058 120.896 119.950 -0.186 0.000 2.434 318 F HA 0.236 4.775 4.527 0.019 0.000 0.355 318 F C -0.635 175.247 175.800 0.136 0.000 1.115 318 F CA -1.448 56.519 58.000 -0.054 0.000 1.010 318 F CB 0.736 39.563 39.000 -0.289 0.000 1.234 318 F HN -0.132 nan 8.300 nan 0.000 0.439 319 Y N 2.867 123.320 120.300 0.254 0.000 2.810 319 Y HA 0.104 4.666 4.550 0.020 0.000 0.332 319 Y C 0.210 176.265 175.900 0.259 0.000 1.243 319 Y CA 0.521 58.766 58.100 0.241 0.000 1.537 319 Y CB 0.355 38.938 38.460 0.205 0.000 1.265 319 Y HN 0.530 nan 8.280 nan 0.000 0.572 320 T N 7.260 121.746 114.554 -0.112 0.000 2.812 320 T HA 0.235 4.596 4.350 0.019 0.000 0.282 320 T C -1.061 173.390 174.700 -0.415 0.000 0.990 320 T CA -0.867 61.103 62.100 -0.217 0.000 0.960 320 T CB 1.080 69.759 68.868 -0.314 0.000 0.948 320 T HN 0.638 nan 8.240 nan 0.000 0.438 321 E N 2.634 122.504 120.200 -0.550 0.000 2.171 321 E HA 0.472 4.834 4.350 0.019 0.000 0.271 321 E C -1.352 174.665 176.600 -0.972 0.000 0.916 321 E CA -0.752 55.275 56.400 -0.621 0.000 0.774 321 E CB 0.795 30.056 29.700 -0.732 0.000 1.128 321 E HN 0.445 nan 8.360 nan 0.000 0.403 322 F N 3.153 122.611 119.950 -0.819 0.000 2.332 322 F HA 0.217 4.756 4.527 0.020 0.000 0.368 322 F C 0.144 175.464 175.800 -0.800 0.000 1.110 322 F CA -0.831 56.462 58.000 -1.179 0.000 1.087 322 F CB 1.176 38.821 39.000 -2.258 0.000 1.235 322 F HN 0.306 nan 8.300 nan 0.000 0.470 323 D N 3.528 123.842 120.400 -0.142 0.000 2.412 323 D HA 0.220 4.872 4.640 0.019 0.000 0.224 323 D C 1.047 177.505 176.300 0.263 0.000 1.093 323 D CA -0.178 53.831 54.000 0.014 0.000 0.850 323 D CB 0.844 41.611 40.800 -0.055 0.000 1.046 323 D HN 0.412 nan 8.370 nan 0.000 0.507 324 R N 2.731 123.401 120.500 0.283 0.000 2.153 324 R HA -0.034 4.318 4.340 0.019 0.000 0.218 324 R C 1.691 178.109 176.300 0.197 0.000 1.072 324 R CA 0.377 56.660 56.100 0.306 0.000 0.990 324 R CB 0.110 30.626 30.300 0.359 0.000 0.889 324 R HN 0.299 nan 8.270 nan 0.000 0.452 325 R N 1.500 122.084 120.500 0.140 0.000 2.073 325 R HA -0.065 4.286 4.340 0.019 0.000 0.234 325 R C 0.749 177.078 176.300 0.047 0.000 1.134 325 R CA 1.942 58.091 56.100 0.081 0.000 0.952 325 R CB -0.307 30.022 30.300 0.048 0.000 0.850 325 R HN 0.238 nan 8.270 nan 0.000 0.433 326 N N 0.195 118.911 118.700 0.026 0.000 2.203 326 N HA 0.127 4.879 4.740 0.019 0.000 0.207 326 N C -0.861 174.662 175.510 0.022 0.000 1.130 326 N CA -0.055 52.989 53.050 -0.009 0.000 0.861 326 N CB 0.410 38.843 38.487 -0.089 0.000 1.005 326 N HN 0.152 nan 8.380 nan 0.000 0.507 327 N N 1.939 120.690 118.700 0.086 0.000 2.686 327 N HA -0.194 4.558 4.740 0.019 0.000 0.261 327 N C -0.850 174.730 175.510 0.117 0.000 1.001 327 N CA 1.020 54.137 53.050 0.111 0.000 0.764 327 N CB -0.710 37.794 38.487 0.030 0.000 0.898 327 N HN 0.611 nan 8.380 nan 0.000 0.544 328 R N -1.120 119.485 120.500 0.175 0.000 2.781 328 R HA 0.768 5.120 4.340 0.019 0.000 0.269 328 R C -0.971 175.407 176.300 0.130 0.000 1.025 328 R CA -0.909 55.272 56.100 0.135 0.000 0.914 328 R CB 1.317 31.648 30.300 0.052 0.000 1.236 328 R HN 0.027 nan 8.270 nan 0.000 0.465 329 I N 0.554 121.118 120.570 -0.010 0.000 2.509 329 I HA 0.515 4.697 4.170 0.019 0.000 0.293 329 I C -0.120 175.722 176.117 -0.458 0.000 1.020 329 I CA -0.983 60.094 61.300 -0.372 0.000 1.088 329 I CB 2.416 40.098 38.000 -0.530 0.000 1.267 329 I HN 0.865 nan 8.210 nan 0.000 0.430 330 G N 5.164 113.554 108.800 -0.683 0.000 2.415 330 G HA2 0.735 4.707 3.960 0.019 0.000 0.327 330 G HA3 0.735 4.707 3.960 0.019 0.000 0.327 330 G C -1.327 173.202 174.900 -0.617 0.000 1.182 330 G CA -0.321 44.297 45.100 -0.802 0.000 0.924 330 G HN 0.368 nan 8.290 nan 0.000 0.470 331 F N 0.782 120.743 119.950 0.019 0.000 2.508 331 F HA 0.734 5.273 4.527 0.019 0.000 0.325 331 F C 0.514 176.383 175.800 0.114 0.000 1.090 331 F CA -0.627 57.440 58.000 0.112 0.000 0.945 331 F CB 2.782 41.726 39.000 -0.093 0.000 1.156 331 F HN 0.688 nan 8.300 nan 0.000 0.463 332 A N 2.679 125.623 122.820 0.206 0.000 2.556 332 A HA 0.622 4.953 4.320 0.019 0.000 0.294 332 A C -1.530 176.233 177.584 0.298 0.000 1.091 332 A CA -0.803 51.234 52.037 -0.000 0.000 0.704 332 A CB 1.542 20.098 19.000 -0.740 0.000 1.300 332 A HN 0.815 nan 8.150 nan 0.000 0.406 333 L N 1.990 123.375 121.223 0.271 0.000 2.500 333 L HA 0.353 4.705 4.340 0.019 0.000 0.272 333 L C 0.924 177.885 176.870 0.152 0.000 1.149 333 L CA -0.204 54.769 54.840 0.221 0.000 0.897 333 L CB 0.596 42.734 42.059 0.132 0.000 1.178 333 L HN 0.923 nan 8.230 nan 0.000 0.473 334 A N 6.616 129.518 122.820 0.137 0.000 2.445 334 A HA 0.451 4.782 4.320 0.019 0.000 0.242 334 A C 0.101 177.776 177.584 0.153 0.000 1.075 334 A CA -0.176 52.006 52.037 0.241 0.000 0.777 334 A CB 0.413 19.595 19.000 0.303 0.000 1.013 334 A HN 0.937 nan 8.150 nan 0.000 0.493 335 R N 0.000 120.602 120.500 0.170 0.000 2.786 335 R HA 0.000 4.352 4.340 0.019 0.000 0.208 335 R CA 0.000 56.168 56.100 0.113 0.000 0.921 335 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535