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 3h83_1_B DATA FIRST_RESID -8 DATA SEQUENCE ENLYFQSNAM MNQDIEKVLI SEEQIQEKVL ELGAIIAEDY KNTVPLAIGV DATA SEQUENCE LKGAMPFMAD LLKRTDTYLE MDFMAVSSYG HSTVSTGEVK ILKDLDTSVE DATA SEQUENCE GRDILIVEDI IDSGLTLSYL VDLFKYRKAK SVKIVTLLDK PTGRKVDLKA DATA SEQUENCE DYVGFTVPHE FVVGYGLDYK EQYRNLPYVG VLKPSVYS 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 -8 E HA 0.000 nan 4.350 nan 0.000 0.291 -8 E C 0.000 176.615 176.600 0.026 0.000 1.382 -8 E CA 0.000 56.410 56.400 0.016 0.000 0.976 -8 E CB 0.000 29.706 29.700 0.010 0.000 0.812 -7 N N 1.659 120.372 118.700 0.020 0.000 2.392 -7 N HA 0.437 5.178 4.740 0.001 0.000 0.283 -7 N C -0.939 174.591 175.510 0.033 0.000 1.003 -7 N CA -0.115 52.955 53.050 0.034 0.000 0.892 -7 N CB 1.881 40.380 38.487 0.021 0.000 1.193 -7 N HN 0.143 nan 8.380 nan 0.000 0.487 -6 L N 2.204 123.467 121.223 0.066 0.000 2.365 -6 L HA 0.453 4.794 4.340 0.001 0.000 0.273 -6 L C -1.106 175.799 176.870 0.059 0.000 1.000 -6 L CA -0.985 53.864 54.840 0.016 0.000 0.819 -6 L CB 1.627 43.732 42.059 0.077 0.000 1.284 -6 L HN 0.476 nan 8.230 nan 0.000 0.418 -5 Y N 3.028 123.166 120.300 -0.270 0.000 2.376 -5 Y HA 0.599 5.149 4.550 0.001 0.000 0.340 -5 Y C -1.521 174.162 175.900 -0.362 0.000 0.965 -5 Y CA -0.915 57.083 58.100 -0.169 0.000 1.078 -5 Y CB 1.433 39.826 38.460 -0.111 0.000 1.193 -5 Y HN 0.324 nan 8.280 nan 0.000 0.452 -4 F N 6.014 125.648 119.950 -0.526 0.000 2.500 -4 F HA 0.315 4.843 4.527 0.001 0.000 0.349 -4 F C 0.632 176.083 175.800 -0.582 0.000 1.127 -4 F CA -0.374 57.379 58.000 -0.412 0.000 0.998 -4 F CB 1.939 40.820 39.000 -0.199 0.000 1.237 -4 F HN 0.653 nan 8.300 nan 0.000 0.439 -3 Q N 2.094 121.654 119.800 -0.399 0.000 2.391 -3 Q HA 0.142 4.482 4.340 0.001 0.000 0.243 -3 Q C 1.313 177.275 176.000 -0.064 0.000 0.874 -3 Q CA 0.907 56.550 55.803 -0.267 0.000 0.950 -3 Q CB 0.691 29.313 28.738 -0.193 0.000 1.103 -3 Q HN 0.783 nan 8.270 nan 0.000 0.544 -2 S N 0.510 116.196 115.700 -0.023 0.000 3.949 -2 S HA -0.249 4.222 4.470 0.001 0.000 0.626 -2 S C 0.201 174.812 174.600 0.019 0.000 2.168 -2 S CA 1.543 59.753 58.200 0.018 0.000 4.124 -2 S CB -1.491 61.725 63.200 0.027 0.000 0.220 -2 S HN 0.690 nan 8.310 nan 0.000 0.750 -1 N N 2.256 120.968 118.700 0.020 0.000 2.279 -1 N HA 0.510 5.251 4.740 0.001 0.000 0.226 -1 N C -0.058 175.469 175.510 0.029 0.000 1.126 -1 N CA 0.714 53.779 53.050 0.025 0.000 0.846 -1 N CB 0.153 38.653 38.487 0.022 0.000 1.050 -1 N HN 0.851 nan 8.380 nan 0.000 0.502 0 A N 0.880 123.716 122.820 0.027 0.000 2.540 0 A HA 0.225 4.545 4.320 0.001 0.000 0.239 0 A C 0.361 177.978 177.584 0.056 0.000 1.061 0 A CA 0.421 52.480 52.037 0.037 0.000 0.758 0 A CB 0.165 19.182 19.000 0.028 0.000 0.991 0 A HN 0.092 nan 8.150 nan 0.000 0.502 1 M N 2.945 122.587 119.600 0.069 0.000 2.530 1 M HA 0.315 4.796 4.480 0.001 0.000 0.307 1 M C 0.905 177.278 176.300 0.122 0.000 1.161 1 M CA -0.504 54.847 55.300 0.085 0.000 0.903 1 M CB 1.614 34.259 32.600 0.075 0.000 1.711 1 M HN 0.846 nan 8.290 nan 0.000 0.451 2 M N 1.544 121.236 119.600 0.153 0.000 2.149 2 M HA -0.241 4.240 4.480 0.001 0.000 0.261 2 M C 1.730 178.170 176.300 0.234 0.000 1.064 2 M CA 1.694 57.145 55.300 0.251 0.000 1.102 2 M CB -0.569 32.194 32.600 0.272 0.000 1.369 2 M HN 0.721 nan 8.290 nan 0.000 0.408 3 N N 0.536 119.348 118.700 0.187 0.000 2.364 3 N HA -0.222 4.518 4.740 0.001 0.000 0.183 3 N C 1.231 176.803 175.510 0.104 0.000 1.022 3 N CA 1.299 54.450 53.050 0.167 0.000 0.883 3 N CB -0.480 38.090 38.487 0.139 0.000 0.965 3 N HN 0.560 nan 8.380 nan 0.000 0.438 4 Q N -0.073 119.784 119.800 0.094 0.000 2.369 4 Q HA -0.019 4.321 4.340 0.001 0.000 0.206 4 Q C 0.506 176.539 176.000 0.055 0.000 0.963 4 Q CA 0.935 56.774 55.803 0.061 0.000 0.894 4 Q CB 0.169 28.939 28.738 0.054 0.000 0.965 4 Q HN 0.387 nan 8.270 nan 0.000 0.475 5 D N -0.410 120.044 120.400 0.090 0.000 2.350 5 D HA 0.040 4.681 4.640 0.001 0.000 0.213 5 D C -0.066 176.227 176.300 -0.011 0.000 1.031 5 D CA 0.370 54.406 54.000 0.061 0.000 0.861 5 D CB 0.533 41.432 40.800 0.165 0.000 0.926 5 D HN 0.106 nan 8.370 nan 0.000 0.520 6 I N 1.249 121.830 120.570 0.018 0.000 2.321 6 I HA 0.109 4.279 4.170 0.001 0.000 0.291 6 I C 1.579 177.693 176.117 -0.005 0.000 0.998 6 I CA -0.245 61.058 61.300 0.006 0.000 1.227 6 I CB 1.657 39.706 38.000 0.082 0.000 1.368 6 I HN -0.092 nan 8.210 nan 0.000 0.466 7 E N 6.443 126.633 120.200 -0.017 0.000 2.046 7 E HA -0.100 4.250 4.350 0.001 0.000 0.190 7 E C 0.121 176.707 176.600 -0.024 0.000 0.982 7 E CA 1.199 57.589 56.400 -0.017 0.000 0.800 7 E CB 0.534 30.230 29.700 -0.006 0.000 0.756 7 E HN 0.697 nan 8.360 nan 0.000 0.449 8 K N -1.394 118.988 120.400 -0.030 0.000 2.568 8 K HA 0.357 4.677 4.320 0.001 0.000 0.273 8 K C -1.347 175.204 176.600 -0.081 0.000 0.951 8 K CA -0.854 55.397 56.287 -0.059 0.000 0.854 8 K CB 1.963 34.432 32.500 -0.053 0.000 1.424 8 K HN -0.172 nan 8.250 nan 0.000 0.427 9 V N 3.588 123.416 119.914 -0.144 0.000 2.427 9 V HA 0.031 4.151 4.120 0.001 0.000 0.268 9 V C 0.946 176.947 176.094 -0.154 0.000 1.046 9 V CA -0.408 61.778 62.300 -0.191 0.000 0.970 9 V CB 0.721 32.318 31.823 -0.375 0.000 1.001 9 V HN 0.767 nan 8.190 nan 0.000 0.476 10 L N 6.734 127.870 121.223 -0.144 0.000 2.102 10 L HA 0.323 4.664 4.340 0.001 0.000 0.202 10 L C 0.661 177.400 176.870 -0.218 0.000 1.076 10 L CA 1.839 56.559 54.840 -0.201 0.000 0.761 10 L CB 0.231 42.122 42.059 -0.280 0.000 0.921 10 L HN 0.529 nan 8.230 nan 0.000 0.444 11 I N 0.095 120.527 120.570 -0.230 0.000 2.468 11 I HA 0.248 4.419 4.170 0.001 0.000 0.284 11 I C 0.003 175.997 176.117 -0.205 0.000 1.038 11 I CA -0.558 60.541 61.300 -0.334 0.000 1.083 11 I CB 1.489 39.118 38.000 -0.618 0.000 1.223 11 I HN 0.066 nan 8.210 nan 0.000 0.443 12 S N 3.371 118.967 115.700 -0.173 0.000 2.600 12 S HA 0.150 4.621 4.470 0.001 0.000 0.265 12 S C 1.072 175.624 174.600 -0.079 0.000 1.325 12 S CA -0.236 57.896 58.200 -0.112 0.000 1.002 12 S CB 1.645 64.778 63.200 -0.113 0.000 0.921 12 S HN 0.790 nan 8.310 nan 0.000 0.554 13 E N 0.417 120.609 120.200 -0.014 0.000 2.118 13 E HA -0.241 4.110 4.350 0.001 0.000 0.195 13 E C 1.891 178.473 176.600 -0.030 0.000 0.992 13 E CA 1.475 57.862 56.400 -0.023 0.000 0.804 13 E CB -0.202 29.525 29.700 0.046 0.000 0.741 13 E HN 0.871 nan 8.360 nan 0.000 0.458 14 E N 0.108 120.299 120.200 -0.016 0.000 2.077 14 E HA -0.256 4.095 4.350 0.001 0.000 0.193 14 E C 2.158 178.769 176.600 0.019 0.000 0.989 14 E CA 1.286 57.688 56.400 0.003 0.000 0.800 14 E CB 0.034 29.734 29.700 -0.000 0.000 0.746 14 E HN 0.366 nan 8.360 nan 0.000 0.452 15 Q N 0.196 120.000 119.800 0.006 0.000 2.050 15 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 15 Q C 2.340 178.436 176.000 0.160 0.000 0.980 15 Q CA 1.644 57.490 55.803 0.072 0.000 0.840 15 Q CB -0.108 28.629 28.738 -0.002 0.000 0.898 15 Q HN 0.393 nan 8.270 nan 0.000 0.424 16 I N 0.581 121.158 120.570 0.012 0.000 2.226 16 I HA -0.298 3.873 4.170 0.001 0.000 0.245 16 I C 2.363 178.535 176.117 0.092 0.000 1.100 16 I CA 0.953 62.269 61.300 0.027 0.000 1.374 16 I CB -0.217 37.600 38.000 -0.304 0.000 1.057 16 I HN 0.240 nan 8.210 nan 0.000 0.413 17 Q N 0.201 120.030 119.800 0.048 0.000 2.167 17 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 17 Q C 2.027 178.079 176.000 0.088 0.000 0.970 17 Q CA 1.325 57.173 55.803 0.074 0.000 0.855 17 Q CB -0.284 28.486 28.738 0.053 0.000 0.911 17 Q HN 0.456 nan 8.270 nan 0.000 0.438 18 E N 1.279 121.531 120.200 0.087 0.000 2.072 18 E HA -0.184 4.166 4.350 0.001 0.000 0.191 18 E C 1.798 178.444 176.600 0.077 0.000 0.985 18 E CA 1.467 57.912 56.400 0.075 0.000 0.801 18 E CB 0.011 29.753 29.700 0.069 0.000 0.750 18 E HN 0.037 nan 8.360 nan 0.000 0.452 19 K N -0.149 120.316 120.400 0.109 0.000 2.057 19 K HA -0.013 4.308 4.320 0.001 0.000 0.206 19 K C 1.965 178.628 176.600 0.104 0.000 1.050 19 K CA 1.427 57.745 56.287 0.051 0.000 0.935 19 K CB -0.659 31.807 32.500 -0.056 0.000 0.715 19 K HN 0.107 nan 8.250 nan 0.000 0.439 20 V N 1.498 121.520 119.914 0.181 0.000 2.392 20 V HA -0.218 3.902 4.120 0.001 0.000 0.249 20 V C 2.345 178.500 176.094 0.103 0.000 1.059 20 V CA 1.894 64.321 62.300 0.212 0.000 1.051 20 V CB -0.476 31.502 31.823 0.259 0.000 0.658 20 V HN 0.414 nan 8.190 nan 0.000 0.455 21 L N -0.185 121.084 121.223 0.077 0.000 2.056 21 L HA -0.185 4.155 4.340 0.001 0.000 0.207 21 L C 2.591 179.478 176.870 0.029 0.000 1.078 21 L CA 2.056 56.922 54.840 0.042 0.000 0.749 21 L CB -0.273 41.809 42.059 0.039 0.000 0.901 21 L HN 0.428 nan 8.230 nan 0.000 0.433 22 E N 0.013 120.233 120.200 0.034 0.000 2.051 22 E HA -0.243 4.108 4.350 0.001 0.000 0.192 22 E C 2.301 178.915 176.600 0.024 0.000 0.991 22 E CA 1.425 57.839 56.400 0.024 0.000 0.799 22 E CB -0.127 29.584 29.700 0.018 0.000 0.748 22 E HN 0.582 nan 8.360 nan 0.000 0.449 23 L N 0.145 121.390 121.223 0.035 0.000 2.046 23 L HA -0.104 4.236 4.340 0.001 0.000 0.208 23 L C 2.663 179.502 176.870 -0.051 0.000 1.077 23 L CA 1.170 56.021 54.840 0.018 0.000 0.747 23 L CB -0.673 41.434 42.059 0.078 0.000 0.896 23 L HN 0.298 nan 8.230 nan 0.000 0.432 24 G N -0.358 108.418 108.800 -0.040 0.000 2.440 24 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 24 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 24 G C 1.761 176.631 174.900 -0.049 0.000 1.154 24 G CA 0.868 45.927 45.100 -0.069 0.000 0.767 24 G HN 0.476 nan 8.290 nan 0.000 0.552 25 A N 0.621 123.429 122.820 -0.021 0.000 1.898 25 A HA 0.098 4.419 4.320 0.001 0.000 0.216 25 A C 2.405 179.992 177.584 0.004 0.000 1.181 25 A CA 1.228 53.262 52.037 -0.006 0.000 0.620 25 A CB -0.324 18.678 19.000 0.004 0.000 0.819 25 A HN 0.371 nan 8.150 nan 0.000 0.442 26 I N -0.368 120.207 120.570 0.010 0.000 2.226 26 I HA -0.247 3.924 4.170 0.001 0.000 0.245 26 I C 2.273 178.409 176.117 0.032 0.000 1.100 26 I CA 1.264 62.590 61.300 0.043 0.000 1.374 26 I CB -0.274 37.781 38.000 0.092 0.000 1.057 26 I HN 0.296 nan 8.210 nan 0.000 0.413 27 I N 0.640 121.167 120.570 -0.073 0.000 2.252 27 I HA -0.272 3.899 4.170 0.001 0.000 0.245 27 I C 2.785 178.962 176.117 0.100 0.000 1.102 27 I CA 1.250 62.517 61.300 -0.056 0.000 1.385 27 I CB -0.458 37.381 38.000 -0.268 0.000 1.064 27 I HN 0.176 nan 8.210 nan 0.000 0.414 28 A N 0.477 123.311 122.820 0.023 0.000 1.940 28 A HA -0.280 4.041 4.320 0.001 0.000 0.219 28 A C 2.207 179.831 177.584 0.067 0.000 1.176 28 A CA 2.221 54.281 52.037 0.038 0.000 0.631 28 A CB -0.521 18.477 19.000 -0.003 0.000 0.814 28 A HN 0.442 nan 8.150 nan 0.000 0.446 29 E N 0.495 120.727 120.200 0.053 0.000 2.046 29 E HA -0.155 4.195 4.350 0.001 0.000 0.190 29 E C 1.353 177.976 176.600 0.039 0.000 0.982 29 E CA 1.596 58.022 56.400 0.043 0.000 0.800 29 E CB -0.340 29.381 29.700 0.035 0.000 0.756 29 E HN 0.487 nan 8.360 nan 0.000 0.449 30 D N -0.690 119.740 120.400 0.050 0.000 2.182 30 D HA -0.172 4.469 4.640 0.001 0.000 0.201 30 D C 0.645 176.825 176.300 -0.200 0.000 0.986 30 D CA 1.078 55.051 54.000 -0.046 0.000 0.847 30 D CB -0.151 40.654 40.800 0.009 0.000 0.942 30 D HN 0.366 nan 8.370 nan 0.000 0.467 31 Y N 0.222 120.532 120.300 0.017 0.000 2.658 31 Y HA 0.212 4.762 4.550 0.001 0.000 0.276 31 Y C 1.714 177.623 175.900 0.015 0.000 1.167 31 Y CA -0.428 57.679 58.100 0.012 0.000 1.230 31 Y CB 0.299 38.754 38.460 -0.007 0.000 1.144 31 Y HN -0.218 nan 8.280 nan 0.000 0.529 32 K N 0.538 120.995 120.400 0.095 0.000 2.089 32 K HA -0.257 4.063 4.320 0.001 0.000 0.210 32 K C 0.769 177.410 176.600 0.069 0.000 1.048 32 K CA 1.815 58.145 56.287 0.071 0.000 0.926 32 K CB -0.070 32.451 32.500 0.036 0.000 0.714 32 K HN 0.194 nan 8.250 nan 0.000 0.448 33 N N 0.340 119.068 118.700 0.046 0.000 2.635 33 N HA 0.040 4.781 4.740 0.001 0.000 0.307 33 N C -1.559 173.976 175.510 0.042 0.000 1.433 33 N CA -0.057 53.014 53.050 0.035 0.000 0.973 33 N CB 0.870 39.364 38.487 0.011 0.000 1.304 33 N HN -0.008 nan 8.380 nan 0.000 0.507 34 T N -1.455 113.148 114.554 0.082 0.000 2.775 34 T HA 0.341 4.691 4.350 0.001 0.000 0.320 34 T C -1.870 172.895 174.700 0.109 0.000 1.597 34 T CA -0.623 61.528 62.100 0.086 0.000 1.022 34 T CB 0.526 69.462 68.868 0.115 0.000 1.485 34 T HN -0.062 nan 8.240 nan 0.000 0.494 35 V N 2.515 122.468 119.914 0.065 0.000 2.293 35 V HA 0.751 4.872 4.120 0.001 0.000 0.275 35 V C -2.523 173.579 176.094 0.013 0.000 1.021 35 V CA -1.945 60.386 62.300 0.053 0.000 0.815 35 V CB 0.487 32.330 31.823 0.034 0.000 1.025 35 V HN 0.702 nan 8.190 nan 0.000 0.448 36 P HA 0.328 nan 4.420 nan 0.000 0.274 36 P C -0.778 176.436 177.300 -0.144 0.000 1.246 36 P CA -0.491 62.549 63.100 -0.100 0.000 0.795 36 P CB 1.576 33.085 31.700 -0.318 0.000 1.006 37 L N 1.321 122.446 121.223 -0.164 0.000 2.264 37 L HA 0.559 4.900 4.340 0.001 0.000 0.287 37 L C -0.328 176.396 176.870 -0.244 0.000 1.039 37 L CA -0.722 54.002 54.840 -0.193 0.000 0.829 37 L CB -0.079 41.863 42.059 -0.195 0.000 1.211 37 L HN 0.412 nan 8.230 nan 0.000 0.427 38 A N 6.919 129.584 122.820 -0.259 0.000 2.309 38 A HA 0.676 4.997 4.320 0.001 0.000 0.290 38 A C -0.398 176.996 177.584 -0.317 0.000 1.206 38 A CA -0.292 51.579 52.037 -0.276 0.000 0.850 38 A CB -0.132 18.703 19.000 -0.275 0.000 1.118 38 A HN 0.707 nan 8.150 nan 0.000 0.523 39 I N 2.447 122.857 120.570 -0.267 0.000 2.465 39 I HA 0.515 4.685 4.170 0.001 0.000 0.291 39 I C 0.662 176.681 176.117 -0.164 0.000 1.014 39 I CA -0.490 60.645 61.300 -0.275 0.000 1.093 39 I CB 2.359 40.247 38.000 -0.187 0.000 1.267 39 I HN 0.688 nan 8.210 nan 0.000 0.431 40 G N 4.838 113.523 108.800 -0.191 0.000 2.415 40 G HA2 0.576 4.537 3.960 0.001 0.000 0.327 40 G HA3 0.576 4.537 3.960 0.001 0.000 0.327 40 G C -0.597 174.400 174.900 0.163 0.000 1.182 40 G CA -0.534 44.594 45.100 0.047 0.000 0.924 40 G HN 0.496 nan 8.290 nan 0.000 0.470 41 V N 1.730 121.738 119.914 0.156 0.000 2.406 41 V HA 0.564 4.685 4.120 0.001 0.000 0.272 41 V C 0.412 176.591 176.094 0.143 0.000 1.043 41 V CA -1.010 61.382 62.300 0.153 0.000 0.915 41 V CB 0.478 32.378 31.823 0.128 0.000 0.988 41 V HN 0.558 nan 8.190 nan 0.000 0.466 42 L N 4.525 125.830 121.223 0.137 0.000 2.461 42 L HA 0.313 4.654 4.340 0.001 0.000 0.272 42 L C 1.324 178.226 176.870 0.053 0.000 1.197 42 L CA 0.089 54.980 54.840 0.084 0.000 0.836 42 L CB 0.465 42.553 42.059 0.049 0.000 1.105 42 L HN 0.752 nan 8.230 nan 0.000 0.477 43 K N 1.350 121.769 120.400 0.032 0.000 2.365 43 K HA 0.091 4.412 4.320 0.001 0.000 0.195 43 K C 1.851 178.464 176.600 0.022 0.000 1.079 43 K CA 0.591 56.886 56.287 0.014 0.000 0.979 43 K CB 0.217 32.713 32.500 -0.006 0.000 0.929 43 K HN 0.855 nan 8.250 nan 0.000 0.523 44 G N 1.226 110.047 108.800 0.036 0.000 2.470 44 G HA2 -0.219 3.742 3.960 0.001 0.000 0.220 44 G HA3 -0.219 3.742 3.960 0.001 0.000 0.220 44 G C 1.473 176.401 174.900 0.048 0.000 1.121 44 G CA 0.867 45.988 45.100 0.036 0.000 0.766 44 G HN 0.306 nan 8.290 nan 0.000 0.553 45 A N 0.713 123.585 122.820 0.086 0.000 2.119 45 A HA 0.197 4.517 4.320 0.001 0.000 0.216 45 A C 2.220 179.868 177.584 0.107 0.000 1.152 45 A CA 1.679 53.797 52.037 0.135 0.000 0.708 45 A CB -0.290 18.807 19.000 0.161 0.000 0.805 45 A HN 0.533 nan 8.150 nan 0.000 0.460 46 M N 0.223 119.855 119.600 0.054 0.000 2.132 46 M HA 0.061 4.542 4.480 0.001 0.000 0.263 46 M C -1.013 175.260 176.300 -0.044 0.000 1.065 46 M CA 2.136 57.455 55.300 0.032 0.000 1.122 46 M CB -1.872 30.724 32.600 -0.007 0.000 1.365 46 M HN 0.011 nan 8.290 nan 0.000 0.411 47 P HA -0.131 nan 4.420 nan 0.000 0.215 47 P C 1.633 178.769 177.300 -0.272 0.000 1.157 47 P CA 1.257 64.174 63.100 -0.307 0.000 0.868 47 P CB -0.401 30.915 31.700 -0.640 0.000 0.788 48 F N -0.153 119.542 119.950 -0.426 0.000 2.102 48 F HA -0.147 4.380 4.527 0.001 0.000 0.298 48 F C 2.276 178.090 175.800 0.023 0.000 1.105 48 F CA 1.400 59.362 58.000 -0.063 0.000 1.239 48 F CB -1.011 38.033 39.000 0.074 0.000 0.991 48 F HN -0.220 nan 8.300 nan 0.000 0.474 49 M N 0.033 119.565 119.600 -0.114 0.000 2.108 49 M HA -0.180 4.301 4.480 0.001 0.000 0.261 49 M C 2.274 178.482 176.300 -0.154 0.000 1.066 49 M CA 2.131 57.298 55.300 -0.221 0.000 1.107 49 M CB -0.440 32.130 32.600 -0.051 0.000 1.356 49 M HN 0.242 nan 8.290 nan 0.000 0.406 50 A N 0.360 123.147 122.820 -0.056 0.000 1.883 50 A HA -0.213 4.108 4.320 0.001 0.000 0.217 50 A C 1.701 179.269 177.584 -0.026 0.000 1.186 50 A CA 2.206 54.228 52.037 -0.025 0.000 0.624 50 A CB -0.962 18.036 19.000 -0.002 0.000 0.822 50 A HN 0.579 nan 8.150 nan 0.000 0.444 51 D N -0.625 119.784 120.400 0.015 0.000 2.123 51 D HA -0.087 4.553 4.640 0.001 0.000 0.200 51 D C 1.886 178.176 176.300 -0.017 0.000 0.976 51 D CA 1.158 55.199 54.000 0.067 0.000 0.831 51 D CB -0.408 40.535 40.800 0.237 0.000 0.974 51 D HN 0.331 nan 8.370 nan 0.000 0.469 52 L N 0.773 121.899 121.223 -0.161 0.000 1.994 52 L HA -0.111 4.230 4.340 0.001 0.000 0.208 52 L C 2.174 178.926 176.870 -0.195 0.000 1.071 52 L CA 1.469 56.152 54.840 -0.263 0.000 0.745 52 L CB -0.560 41.108 42.059 -0.652 0.000 0.892 52 L HN -0.007 nan 8.230 nan 0.000 0.431 53 L N -0.868 120.237 121.223 -0.196 0.000 2.141 53 L HA -0.204 4.137 4.340 0.001 0.000 0.209 53 L C 2.516 179.324 176.870 -0.104 0.000 1.094 53 L CA 1.176 55.923 54.840 -0.155 0.000 0.763 53 L CB -0.625 41.345 42.059 -0.148 0.000 0.908 53 L HN 0.255 nan 8.230 nan 0.000 0.437 54 K N -0.077 120.279 120.400 -0.073 0.000 2.209 54 K HA -0.096 4.225 4.320 0.001 0.000 0.204 54 K C 1.688 178.261 176.600 -0.045 0.000 1.048 54 K CA 0.897 57.156 56.287 -0.047 0.000 0.940 54 K CB 0.100 32.588 32.500 -0.019 0.000 0.729 54 K HN 0.200 nan 8.250 nan 0.000 0.451 55 R N 0.059 120.529 120.500 -0.050 0.000 2.359 55 R HA 0.080 4.420 4.340 0.001 0.000 0.231 55 R C -0.098 176.167 176.300 -0.059 0.000 0.913 55 R CA 0.326 56.402 56.100 -0.040 0.000 1.075 55 R CB 0.712 31.001 30.300 -0.019 0.000 1.087 55 R HN -0.060 nan 8.270 nan 0.000 0.515 56 T N 1.561 116.065 114.554 -0.083 0.000 2.947 56 T HA 0.060 4.411 4.350 0.001 0.000 0.337 56 T C -0.398 174.249 174.700 -0.089 0.000 1.139 56 T CA -0.478 61.567 62.100 -0.093 0.000 0.992 56 T CB 1.220 70.008 68.868 -0.133 0.000 1.043 56 T HN -0.087 nan 8.240 nan 0.000 0.498 57 D N 3.021 123.377 120.400 -0.074 0.000 2.608 57 D HA 0.225 4.866 4.640 0.001 0.000 0.224 57 D C -0.065 176.177 176.300 -0.097 0.000 1.123 57 D CA 0.341 54.287 54.000 -0.089 0.000 1.030 57 D CB 0.015 40.775 40.800 -0.068 0.000 1.093 57 D HN 0.401 nan 8.370 nan 0.000 0.497 58 T N 1.171 115.655 114.554 -0.117 0.000 2.802 58 T HA 0.251 4.601 4.350 0.001 0.000 0.311 58 T C -1.145 173.485 174.700 -0.117 0.000 1.405 58 T CA -0.608 61.435 62.100 -0.095 0.000 1.016 58 T CB 0.252 69.124 68.868 0.007 0.000 1.352 58 T HN -0.014 nan 8.240 nan 0.000 0.498 59 Y N 2.781 123.067 120.300 -0.023 0.000 2.511 59 Y HA 0.492 5.043 4.550 0.001 0.000 0.332 59 Y C 0.500 176.369 175.900 -0.051 0.000 1.177 59 Y CA 0.073 58.154 58.100 -0.032 0.000 1.422 59 Y CB 0.401 38.847 38.460 -0.022 0.000 1.271 59 Y HN 0.563 nan 8.280 nan 0.000 0.550 60 L N -0.490 120.785 121.223 0.086 0.000 2.869 60 L HA 0.643 4.984 4.340 0.001 0.000 0.265 60 L C -1.496 175.356 176.870 -0.031 0.000 1.011 60 L CA -1.345 53.489 54.840 -0.010 0.000 0.913 60 L CB 1.888 43.890 42.059 -0.095 0.000 1.490 60 L HN 0.452 nan 8.230 nan 0.000 0.410 61 E N 1.145 121.301 120.200 -0.073 0.000 2.244 61 E HA 0.786 5.136 4.350 0.001 0.000 0.266 61 E C -1.257 175.257 176.600 -0.143 0.000 0.914 61 E CA -0.928 55.422 56.400 -0.083 0.000 0.794 61 E CB 2.307 31.963 29.700 -0.075 0.000 1.210 61 E HN 0.603 nan 8.360 nan 0.000 0.414 62 M N 1.435 120.947 119.600 -0.147 0.000 2.508 62 M HA 0.433 4.914 4.480 0.001 0.000 0.327 62 M C -0.877 175.227 176.300 -0.327 0.000 1.160 62 M CA -0.660 54.485 55.300 -0.259 0.000 0.980 62 M CB 1.726 34.219 32.600 -0.178 0.000 1.693 62 M HN 0.432 nan 8.290 nan 0.000 0.452 63 D N 0.844 120.884 120.400 -0.601 0.000 2.615 63 D HA 0.638 5.279 4.640 0.001 0.000 0.267 63 D C -1.955 173.770 176.300 -0.958 0.000 1.236 63 D CA -0.171 53.513 54.000 -0.527 0.000 0.839 63 D CB 2.058 42.716 40.800 -0.237 0.000 1.380 63 D HN 0.361 nan 8.370 nan 0.000 0.433 64 F N 0.123 120.069 119.950 -0.007 0.000 2.601 64 F HA 0.581 5.109 4.527 0.001 0.000 0.309 64 F C 0.064 175.887 175.800 0.038 0.000 1.089 64 F CA -0.684 57.323 58.000 0.013 0.000 0.940 64 F CB 1.977 40.980 39.000 0.004 0.000 1.273 64 F HN 0.018 nan 8.300 nan 0.000 0.450 65 M N 1.835 121.571 119.600 0.227 0.000 2.591 65 M HA 0.816 5.296 4.480 0.001 0.000 0.306 65 M C -1.138 175.252 176.300 0.149 0.000 1.190 65 M CA -0.878 54.527 55.300 0.176 0.000 0.889 65 M CB 2.626 35.335 32.600 0.182 0.000 1.728 65 M HN 0.719 nan 8.290 nan 0.000 0.458 66 A N 1.837 124.721 122.820 0.106 0.000 2.371 66 A HA 0.900 5.220 4.320 0.001 0.000 0.311 66 A C -0.999 176.612 177.584 0.046 0.000 1.068 66 A CA -0.649 51.428 52.037 0.067 0.000 0.744 66 A CB 1.344 20.370 19.000 0.044 0.000 1.239 66 A HN 0.785 nan 8.150 nan 0.000 0.435 67 V N -0.388 119.540 119.914 0.023 0.000 3.130 67 V HA 1.002 5.123 4.120 0.001 0.000 0.310 67 V C -0.318 175.744 176.094 -0.054 0.000 1.158 67 V CA -0.166 62.127 62.300 -0.011 0.000 1.029 67 V CB 1.516 33.346 31.823 0.012 0.000 1.057 67 V HN 1.768 nan 8.190 nan 0.000 0.436 68 S N 0.218 115.844 115.700 -0.124 0.000 2.579 68 S HA 0.692 5.162 4.470 0.001 0.000 0.272 68 S C -0.449 174.010 174.600 -0.235 0.000 1.141 68 S CA -0.175 57.938 58.200 -0.144 0.000 0.843 68 S CB 1.446 64.571 63.200 -0.125 0.000 1.122 68 S HN 1.686 nan 8.310 nan 0.000 0.468 69 S N -0.025 115.577 115.700 -0.163 0.000 2.576 69 S HA 0.341 4.811 4.470 0.001 0.000 0.276 69 S C -0.086 174.420 174.600 -0.156 0.000 1.339 69 S CA -0.362 57.753 58.200 -0.142 0.000 1.039 69 S CB -0.095 63.063 63.200 -0.069 0.000 0.902 69 S HN 0.691 nan 8.310 nan 0.000 0.516 70 Y N 2.396 122.689 120.300 -0.013 0.000 2.462 70 Y HA 0.235 4.786 4.550 0.001 0.000 0.261 70 Y C 2.047 178.024 175.900 0.127 0.000 1.146 70 Y CA 0.145 58.270 58.100 0.042 0.000 1.283 70 Y CB 0.306 38.778 38.460 0.021 0.000 1.090 70 Y HN 1.010 nan 8.280 nan 0.000 0.526 71 G N -0.124 108.744 108.800 0.113 0.000 2.199 71 G HA2 -0.357 3.604 3.960 0.001 0.000 0.254 71 G HA3 -0.357 3.604 3.960 0.001 0.000 0.254 71 G C 0.233 174.825 174.900 -0.513 0.000 0.982 71 G CA 1.113 46.095 45.100 -0.196 0.000 0.632 71 G HN 0.583 nan 8.290 nan 0.000 0.529 72 H N -1.668 117.419 119.070 0.029 0.000 1.719 72 H HA 0.345 4.901 4.556 0.001 0.000 0.154 72 H C 2.175 177.498 175.328 -0.007 0.000 1.014 72 H CA 0.844 56.895 56.048 0.004 0.000 1.028 72 H CB -0.734 29.025 29.762 -0.005 0.000 0.866 72 H HN 0.235 nan 8.280 nan 0.000 0.314 73 S N 0.247 116.041 115.700 0.155 0.000 2.447 73 S HA -0.122 4.349 4.470 0.001 0.000 0.233 73 S C 1.500 176.109 174.600 0.016 0.000 1.006 73 S CA 1.752 59.976 58.200 0.040 0.000 0.957 73 S CB -0.453 62.728 63.200 -0.031 0.000 0.773 73 S HN 0.481 nan 8.310 nan 0.000 0.507 74 T N 1.415 115.998 114.554 0.047 0.000 2.701 74 T HA -0.042 4.309 4.350 0.001 0.000 0.263 74 T C 1.805 176.495 174.700 -0.016 0.000 1.040 74 T CA 1.566 63.661 62.100 -0.007 0.000 1.147 74 T CB -0.483 68.382 68.868 -0.006 0.000 0.865 74 T HN 0.280 nan 8.240 nan 0.000 0.426 75 V N 2.048 121.957 119.914 -0.008 0.000 2.594 75 V HA -0.124 3.996 4.120 0.001 0.000 0.253 75 V C 2.667 178.760 176.094 -0.003 0.000 1.069 75 V CA 1.885 64.177 62.300 -0.012 0.000 1.082 75 V CB -0.732 31.077 31.823 -0.022 0.000 0.680 75 V HN 0.666 nan 8.190 nan 0.000 0.469 76 S N -1.999 113.704 115.700 0.004 0.000 2.502 76 S HA -0.044 4.427 4.470 0.001 0.000 0.228 76 S C 1.830 176.432 174.600 0.003 0.000 1.061 76 S CA 0.972 59.176 58.200 0.006 0.000 0.935 76 S CB 0.451 63.658 63.200 0.012 0.000 0.809 76 S HN 0.424 nan 8.310 nan 0.000 0.510 77 T N -0.749 113.800 114.554 -0.008 0.000 2.959 77 T HA 0.453 4.804 4.350 0.001 0.000 0.254 77 T C 1.269 175.960 174.700 -0.014 0.000 1.003 77 T CA 1.109 63.205 62.100 -0.007 0.000 0.950 77 T CB -0.315 68.540 68.868 -0.020 0.000 1.090 77 T HN 1.113 nan 8.240 nan 0.000 0.503 78 G N 1.676 110.445 108.800 -0.052 0.000 2.199 78 G HA2 -0.231 3.730 3.960 0.001 0.000 0.254 78 G HA3 -0.231 3.730 3.960 0.001 0.000 0.254 78 G C -0.044 174.656 174.900 -0.334 0.000 0.982 78 G CA 0.366 45.423 45.100 -0.071 0.000 0.632 78 G HN 0.667 nan 8.290 nan 0.000 0.529 79 E N 0.738 120.626 120.200 -0.519 0.000 2.480 79 E HA 0.365 4.716 4.350 0.001 0.000 0.258 79 E C 0.732 177.054 176.600 -0.462 0.000 0.984 79 E CA 0.399 56.211 56.400 -0.981 0.000 0.930 79 E CB 0.448 29.896 29.700 -0.421 0.000 0.936 79 E HN 0.937 nan 8.360 nan 0.000 0.466 80 V N 1.347 120.955 119.914 -0.511 0.000 3.074 80 V HA 0.489 4.610 4.120 0.001 0.000 0.314 80 V C -0.434 175.527 176.094 -0.221 0.000 1.117 80 V CA -1.247 60.907 62.300 -0.243 0.000 1.014 80 V CB 1.686 33.416 31.823 -0.154 0.000 1.057 80 V HN 0.625 nan 8.190 nan 0.000 0.438 81 K N 2.024 122.049 120.400 -0.625 0.000 2.297 81 K HA 0.419 4.740 4.320 0.001 0.000 0.286 81 K C -0.665 175.854 176.600 -0.134 0.000 1.053 81 K CA -0.648 55.354 56.287 -0.474 0.000 0.940 81 K CB 0.696 32.742 32.500 -0.757 0.000 1.019 81 K HN 0.653 nan 8.250 nan 0.000 0.475 82 I N 7.202 127.778 120.570 0.009 0.000 2.379 82 I HA -0.008 4.162 4.170 0.001 0.000 0.290 82 I C 1.060 177.192 176.117 0.025 0.000 1.063 82 I CA 0.227 61.554 61.300 0.045 0.000 1.351 82 I CB 0.697 38.753 38.000 0.093 0.000 1.410 82 I HN 0.801 nan 8.210 nan 0.000 0.505 83 L N 5.152 126.384 121.223 0.016 0.000 2.316 83 L HA 0.188 4.528 4.340 0.001 0.000 0.207 83 L C 1.017 177.906 176.870 0.032 0.000 1.070 83 L CA 0.454 55.301 54.840 0.012 0.000 0.820 83 L CB 0.121 42.178 42.059 -0.005 0.000 0.992 83 L HN 0.500 nan 8.230 nan 0.000 0.466 84 K N 0.669 121.098 120.400 0.049 0.000 2.578 84 K HA 0.183 4.503 4.320 0.001 0.000 0.250 84 K C -1.439 175.213 176.600 0.087 0.000 0.955 84 K CA -0.494 55.831 56.287 0.063 0.000 0.825 84 K CB 1.965 34.505 32.500 0.066 0.000 1.151 84 K HN -0.200 nan 8.250 nan 0.000 0.432 85 D N 2.913 123.365 120.400 0.086 0.000 2.411 85 D HA 0.253 4.893 4.640 0.001 0.000 0.251 85 D C 0.278 176.636 176.300 0.096 0.000 1.201 85 D CA -0.362 53.701 54.000 0.104 0.000 0.996 85 D CB 0.862 41.720 40.800 0.096 0.000 1.101 85 D HN 0.464 nan 8.370 nan 0.000 0.504 86 L N 1.254 122.536 121.223 0.098 0.000 2.483 86 L HA 0.018 4.359 4.340 0.001 0.000 0.275 86 L C 1.222 178.116 176.870 0.039 0.000 1.220 86 L CA -0.073 54.798 54.840 0.052 0.000 0.833 86 L CB 0.314 42.380 42.059 0.012 0.000 1.102 86 L HN 0.376 nan 8.230 nan 0.000 0.490 87 D N -0.263 120.152 120.400 0.025 0.000 2.349 87 D HA 0.011 4.652 4.640 0.001 0.000 0.224 87 D C 0.607 176.909 176.300 0.003 0.000 1.029 87 D CA 0.619 54.632 54.000 0.022 0.000 0.879 87 D CB 0.481 41.299 40.800 0.030 0.000 0.906 87 D HN 0.516 nan 8.370 nan 0.000 0.528 88 T N -0.767 113.779 114.554 -0.014 0.000 2.883 88 T HA 0.341 4.692 4.350 0.001 0.000 0.296 88 T C -0.658 174.025 174.700 -0.030 0.000 1.117 88 T CA -0.674 61.411 62.100 -0.024 0.000 1.006 88 T CB 1.514 70.359 68.868 -0.039 0.000 1.191 88 T HN -0.041 nan 8.240 nan 0.000 0.508 89 S N 1.206 116.889 115.700 -0.029 0.000 2.585 89 S HA 0.282 4.752 4.470 0.001 0.000 0.273 89 S C 1.164 175.731 174.600 -0.055 0.000 1.339 89 S CA -0.678 57.505 58.200 -0.029 0.000 1.028 89 S CB 1.091 64.275 63.200 -0.026 0.000 0.906 89 S HN 0.483 nan 8.310 nan 0.000 0.528 90 V N 0.613 120.496 119.914 -0.051 0.000 3.174 90 V HA 0.082 4.203 4.120 0.001 0.000 0.254 90 V C 1.391 177.448 176.094 -0.062 0.000 1.120 90 V CA 0.652 62.903 62.300 -0.082 0.000 1.114 90 V CB -0.852 30.940 31.823 -0.051 0.000 0.756 90 V HN 0.993 nan 8.190 nan 0.000 0.467 91 E N 0.995 121.165 120.200 -0.050 0.000 2.585 91 E HA 0.085 4.436 4.350 0.001 0.000 0.252 91 E C 1.319 177.894 176.600 -0.042 0.000 0.981 91 E CA 0.835 57.206 56.400 -0.049 0.000 0.943 91 E CB 0.085 29.755 29.700 -0.050 0.000 0.923 91 E HN 0.491 nan 8.360 nan 0.000 0.486 92 G N 4.527 113.306 108.800 -0.035 0.000 2.189 92 G HA2 -0.271 3.690 3.960 0.001 0.000 0.267 92 G HA3 -0.271 3.690 3.960 0.001 0.000 0.267 92 G C 0.158 175.043 174.900 -0.025 0.000 0.975 92 G CA 0.346 45.430 45.100 -0.027 0.000 0.644 92 G HN 0.505 nan 8.290 nan 0.000 0.537 93 R N 0.972 121.450 120.500 -0.037 0.000 2.457 93 R HA 0.392 4.733 4.340 0.001 0.000 0.284 93 R C -0.528 175.760 176.300 -0.021 0.000 1.024 93 R CA -0.758 55.318 56.100 -0.041 0.000 1.025 93 R CB 0.544 30.797 30.300 -0.080 0.000 1.063 93 R HN 0.219 nan 8.270 nan 0.000 0.493 94 D N 2.919 123.327 120.400 0.013 0.000 2.336 94 D HA 0.154 4.794 4.640 0.001 0.000 0.249 94 D C 0.259 176.571 176.300 0.019 0.000 1.213 94 D CA -0.044 54.000 54.000 0.074 0.000 0.870 94 D CB 1.044 41.959 40.800 0.191 0.000 1.076 94 D HN 0.118 nan 8.370 nan 0.000 0.483 95 I N 2.931 123.492 120.570 -0.015 0.000 2.365 95 I HA 0.189 4.360 4.170 0.001 0.000 0.291 95 I C 0.213 176.308 176.117 -0.037 0.000 1.004 95 I CA -0.764 60.468 61.300 -0.115 0.000 1.311 95 I CB 1.045 38.908 38.000 -0.228 0.000 1.401 95 I HN 0.190 nan 8.210 nan 0.000 0.491 96 L N 8.466 129.617 121.223 -0.120 0.000 2.345 96 L HA 0.543 4.883 4.340 0.001 0.000 0.274 96 L C -0.501 176.330 176.870 -0.065 0.000 0.999 96 L CA -0.076 54.716 54.840 -0.081 0.000 0.849 96 L CB 0.775 42.674 42.059 -0.266 0.000 1.220 96 L HN 0.356 nan 8.230 nan 0.000 0.422 97 I N 5.514 126.108 120.570 0.040 0.000 2.371 97 I HA 0.338 4.509 4.170 0.001 0.000 0.290 97 I C -0.426 175.742 176.117 0.084 0.000 1.028 97 I CA -0.637 60.706 61.300 0.072 0.000 1.345 97 I CB 1.412 39.512 38.000 0.167 0.000 1.407 97 I HN 0.249 nan 8.210 nan 0.000 0.501 98 V N 5.718 125.667 119.914 0.057 0.000 2.384 98 V HA 0.412 4.533 4.120 0.001 0.000 0.287 98 V C -0.222 175.980 176.094 0.180 0.000 1.020 98 V CA -0.473 61.883 62.300 0.093 0.000 0.850 98 V CB 1.550 33.347 31.823 -0.044 0.000 0.987 98 V HN 0.707 nan 8.190 nan 0.000 0.436 99 E N 2.375 122.743 120.200 0.279 0.000 2.343 99 E HA 0.410 4.760 4.350 0.001 0.000 0.270 99 E C 0.154 176.913 176.600 0.264 0.000 0.895 99 E CA -0.521 56.019 56.400 0.234 0.000 0.767 99 E CB 1.938 31.742 29.700 0.173 0.000 1.248 99 E HN 0.676 nan 8.360 nan 0.000 0.440 100 D N 3.143 123.644 120.400 0.168 0.000 2.162 100 D HA 0.048 4.689 4.640 0.001 0.000 0.205 100 D C 0.628 176.946 176.300 0.031 0.000 0.964 100 D CA 0.595 54.647 54.000 0.086 0.000 0.847 100 D CB 0.495 41.341 40.800 0.077 0.000 0.988 100 D HN 0.340 nan 8.370 nan 0.000 0.480 101 I N -0.573 120.030 120.570 0.055 0.000 2.775 101 I HA 0.355 4.526 4.170 0.001 0.000 0.295 101 I C -1.716 174.433 176.117 0.054 0.000 1.287 101 I CA -1.015 60.312 61.300 0.044 0.000 1.029 101 I CB 2.355 40.376 38.000 0.034 0.000 1.282 101 I HN -0.211 nan 8.210 nan 0.000 0.426 102 I N 6.825 127.426 120.570 0.052 0.000 2.389 102 I HA 0.367 4.537 4.170 0.001 0.000 0.288 102 I C -0.379 175.759 176.117 0.036 0.000 0.999 102 I CA -0.261 61.069 61.300 0.051 0.000 1.129 102 I CB 1.639 39.675 38.000 0.059 0.000 1.288 102 I HN 0.613 nan 8.210 nan 0.000 0.444 103 D N 2.513 122.929 120.400 0.027 0.000 3.013 103 D HA -0.022 4.618 4.640 0.001 0.000 0.235 103 D C 1.870 178.177 176.300 0.012 0.000 1.540 103 D CA 1.136 55.144 54.000 0.014 0.000 1.303 103 D CB -0.003 40.798 40.800 0.002 0.000 0.980 103 D HN 0.416 nan 8.370 nan 0.000 0.250 104 S N -0.519 115.187 115.700 0.009 0.000 2.383 104 S HA 0.120 4.591 4.470 0.001 0.000 0.227 104 S C 1.925 176.537 174.600 0.020 0.000 1.026 104 S CA 1.770 59.976 58.200 0.010 0.000 0.981 104 S CB -0.495 62.708 63.200 0.006 0.000 0.818 104 S HN 0.818 nan 8.310 nan 0.000 0.472 105 G N 1.003 109.820 108.800 0.029 0.000 2.184 105 G HA2 -0.275 3.686 3.960 0.001 0.000 0.264 105 G HA3 -0.275 3.686 3.960 0.001 0.000 0.264 105 G C 0.632 175.560 174.900 0.046 0.000 0.975 105 G CA 0.560 45.684 45.100 0.040 0.000 0.642 105 G HN 0.527 nan 8.290 nan 0.000 0.536 106 L N -0.121 121.125 121.223 0.038 0.000 2.027 106 L HA -0.043 4.298 4.340 0.001 0.000 0.206 106 L C 3.090 180.002 176.870 0.070 0.000 1.074 106 L CA 2.204 57.071 54.840 0.044 0.000 0.745 106 L CB -0.805 41.268 42.059 0.023 0.000 0.898 106 L HN 0.302 nan 8.230 nan 0.000 0.433 107 T N -0.033 114.557 114.554 0.060 0.000 2.777 107 T HA -0.169 4.182 4.350 0.001 0.000 0.266 107 T C 1.813 176.591 174.700 0.130 0.000 1.040 107 T CA 1.141 63.294 62.100 0.089 0.000 1.141 107 T CB -0.202 68.697 68.868 0.053 0.000 0.868 107 T HN 0.065 nan 8.240 nan 0.000 0.444 108 L N 1.053 122.331 121.223 0.092 0.000 2.083 108 L HA 0.032 4.373 4.340 0.001 0.000 0.209 108 L C 2.616 179.525 176.870 0.066 0.000 1.083 108 L CA 1.510 56.399 54.840 0.082 0.000 0.752 108 L CB -0.944 41.164 42.059 0.082 0.000 0.899 108 L HN 0.170 nan 8.230 nan 0.000 0.433 109 S N -1.863 113.882 115.700 0.076 0.000 2.382 109 S HA -0.273 4.198 4.470 0.001 0.000 0.228 109 S C 2.111 176.745 174.600 0.057 0.000 1.027 109 S CA 1.303 59.540 58.200 0.062 0.000 0.991 109 S CB -0.565 62.676 63.200 0.068 0.000 0.823 109 S HN 0.616 nan 8.310 nan 0.000 0.469 110 Y N 1.880 122.159 120.300 -0.034 0.000 2.181 110 Y HA -0.049 4.502 4.550 0.001 0.000 0.288 110 Y C 1.866 177.688 175.900 -0.131 0.000 1.146 110 Y CA 1.741 59.806 58.100 -0.058 0.000 1.164 110 Y CB -0.434 38.004 38.460 -0.037 0.000 0.982 110 Y HN 0.250 nan 8.280 nan 0.000 0.515 111 L N -1.269 119.819 121.223 -0.226 0.000 2.056 111 L HA -0.200 4.140 4.340 0.001 0.000 0.207 111 L C 2.382 178.861 176.870 -0.652 0.000 1.078 111 L CA 1.013 55.531 54.840 -0.537 0.000 0.749 111 L CB -0.739 41.141 42.059 -0.299 0.000 0.901 111 L HN 0.114 nan 8.230 nan 0.000 0.433 112 V N -0.228 119.546 119.914 -0.233 0.000 2.343 112 V HA -0.292 3.829 4.120 0.001 0.000 0.247 112 V C 1.946 178.000 176.094 -0.067 0.000 1.051 112 V CA 1.914 64.191 62.300 -0.037 0.000 1.036 112 V CB -0.420 31.431 31.823 0.046 0.000 0.654 112 V HN 0.445 nan 8.190 nan 0.000 0.451 113 D N -0.690 119.628 120.400 -0.137 0.000 2.289 113 D HA -0.034 4.606 4.640 0.001 0.000 0.207 113 D C 1.893 178.117 176.300 -0.126 0.000 0.966 113 D CA 0.476 54.425 54.000 -0.086 0.000 0.868 113 D CB 0.103 40.866 40.800 -0.061 0.000 0.943 113 D HN 0.332 nan 8.370 nan 0.000 0.514 114 L N 0.320 121.335 121.223 -0.346 0.000 2.017 114 L HA -0.157 4.183 4.340 0.001 0.000 0.208 114 L C 1.839 178.673 176.870 -0.060 0.000 1.073 114 L CA 1.627 56.281 54.840 -0.311 0.000 0.745 114 L CB -0.706 40.965 42.059 -0.647 0.000 0.894 114 L HN -0.148 nan 8.230 nan 0.000 0.432 115 F N 0.225 120.160 119.950 -0.025 0.000 2.234 115 F HA -0.125 4.403 4.527 0.001 0.000 0.299 115 F C 2.369 178.166 175.800 -0.006 0.000 1.087 115 F CA 1.099 59.092 58.000 -0.012 0.000 1.340 115 F CB -1.050 37.943 39.000 -0.012 0.000 1.031 115 F HN 0.108 nan 8.300 nan 0.000 0.500 116 K N -0.840 119.662 120.400 0.171 0.000 2.057 116 K HA -0.230 4.090 4.320 0.001 0.000 0.207 116 K C 2.058 178.714 176.600 0.093 0.000 1.049 116 K CA 1.610 57.962 56.287 0.108 0.000 0.931 116 K CB -0.697 31.853 32.500 0.083 0.000 0.714 116 K HN 0.281 nan 8.250 nan 0.000 0.440 117 Y N 2.108 122.413 120.300 0.008 0.000 2.224 117 Y HA -0.148 4.403 4.550 0.001 0.000 0.289 117 Y C 1.468 177.382 175.900 0.022 0.000 1.146 117 Y CA 1.393 59.493 58.100 0.000 0.000 1.182 117 Y CB -0.065 38.376 38.460 -0.032 0.000 0.983 117 Y HN -0.130 nan 8.280 nan 0.000 0.524 118 R N 1.158 121.552 120.500 -0.176 0.000 2.328 118 R HA 0.004 4.345 4.340 0.001 0.000 0.206 118 R C 0.146 176.368 176.300 -0.131 0.000 0.990 118 R CA 0.622 56.598 56.100 -0.206 0.000 1.085 118 R CB -0.269 30.050 30.300 0.031 0.000 0.998 118 R HN 0.280 nan 8.270 nan 0.000 0.484 119 K N -0.946 119.390 120.400 -0.107 0.000 3.192 119 K HA -0.170 4.151 4.320 0.001 0.000 0.278 119 K C -0.311 176.273 176.600 -0.027 0.000 1.164 119 K CA 0.362 56.610 56.287 -0.066 0.000 0.816 119 K CB -1.690 30.755 32.500 -0.093 0.000 1.256 119 K HN 0.361 nan 8.250 nan 0.000 0.497 120 A N 1.301 124.124 122.820 0.005 0.000 2.520 120 A HA 0.020 4.341 4.320 0.001 0.000 0.235 120 A C 1.386 178.976 177.584 0.010 0.000 1.065 120 A CA 0.681 52.721 52.037 0.005 0.000 0.764 120 A CB 0.455 19.476 19.000 0.035 0.000 1.002 120 A HN 0.407 nan 8.150 nan 0.000 0.502 121 K N 0.437 120.840 120.400 0.004 0.000 2.097 121 K HA -0.049 4.271 4.320 0.001 0.000 0.205 121 K C 0.439 177.053 176.600 0.025 0.000 1.050 121 K CA 1.530 57.823 56.287 0.010 0.000 0.938 121 K CB -0.095 32.410 32.500 0.007 0.000 0.718 121 K HN 0.931 nan 8.250 nan 0.000 0.442 122 S N -1.286 114.439 115.700 0.042 0.000 2.565 122 S HA 0.496 4.967 4.470 0.001 0.000 0.269 122 S C -1.115 173.535 174.600 0.084 0.000 1.153 122 S CA -1.143 57.093 58.200 0.060 0.000 0.835 122 S CB 2.312 65.549 63.200 0.061 0.000 1.122 122 S HN -0.136 nan 8.310 nan 0.000 0.462 123 V N 1.757 121.731 119.914 0.101 0.000 2.577 123 V HA 0.628 4.748 4.120 0.001 0.000 0.303 123 V C -0.508 175.671 176.094 0.141 0.000 1.042 123 V CA -0.561 61.816 62.300 0.129 0.000 0.872 123 V CB 1.575 33.499 31.823 0.168 0.000 0.998 123 V HN 0.943 nan 8.190 nan 0.000 0.423 124 K N 4.310 124.817 120.400 0.178 0.000 2.400 124 K HA 0.781 5.102 4.320 0.001 0.000 0.246 124 K C -1.460 175.266 176.600 0.209 0.000 0.995 124 K CA -0.900 55.509 56.287 0.204 0.000 0.840 124 K CB 3.135 35.835 32.500 0.333 0.000 1.293 124 K HN 0.479 nan 8.250 nan 0.000 0.445 125 I N 1.286 121.983 120.570 0.213 0.000 2.498 125 I HA 0.292 4.462 4.170 0.001 0.000 0.290 125 I C -0.933 175.371 176.117 0.312 0.000 1.032 125 I CA -1.147 60.282 61.300 0.216 0.000 1.073 125 I CB 2.120 40.216 38.000 0.159 0.000 1.251 125 I HN 0.178 nan 8.210 nan 0.000 0.426 126 V N 5.511 125.610 119.914 0.308 0.000 2.448 126 V HA 0.604 4.724 4.120 0.001 0.000 0.295 126 V C -0.573 175.745 176.094 0.373 0.000 1.025 126 V CA 0.113 62.633 62.300 0.367 0.000 0.859 126 V CB 1.903 33.880 31.823 0.258 0.000 0.988 126 V HN 0.832 nan 8.190 nan 0.000 0.431 127 T N 5.849 120.598 114.554 0.325 0.000 2.861 127 T HA 0.375 4.726 4.350 0.001 0.000 0.287 127 T C 0.438 175.152 174.700 0.024 0.000 1.003 127 T CA -0.336 61.896 62.100 0.219 0.000 0.977 127 T CB 1.535 70.483 68.868 0.133 0.000 0.996 127 T HN 0.692 nan 8.240 nan 0.000 0.448 128 L N 5.465 126.452 121.223 -0.393 0.000 2.027 128 L HA 0.406 4.747 4.340 0.001 0.000 0.206 128 L C 0.043 176.846 176.870 -0.111 0.000 1.074 128 L CA 1.800 56.239 54.840 -0.667 0.000 0.745 128 L CB -0.233 41.202 42.059 -1.041 0.000 0.898 128 L HN 0.596 nan 8.230 nan 0.000 0.433 129 L N -0.532 120.665 121.223 -0.042 0.000 2.354 129 L HA 0.464 4.804 4.340 0.001 0.000 0.269 129 L C -1.253 175.647 176.870 0.051 0.000 1.005 129 L CA -0.849 54.022 54.840 0.051 0.000 0.819 129 L CB 1.765 43.847 42.059 0.038 0.000 1.311 129 L HN -0.113 nan 8.230 nan 0.000 0.423 130 D N 1.518 121.958 120.400 0.068 0.000 2.787 130 D HA 0.249 4.890 4.640 0.001 0.000 0.246 130 D C -1.018 175.313 176.300 0.052 0.000 1.150 130 D CA -0.457 53.576 54.000 0.055 0.000 0.864 130 D CB 2.240 43.072 40.800 0.052 0.000 1.481 130 D HN 0.390 nan 8.370 nan 0.000 0.509 131 K N 4.975 125.398 120.400 0.039 0.000 2.682 131 K HA 0.318 4.639 4.320 0.001 0.000 0.189 131 K C -1.966 174.646 176.600 0.019 0.000 1.062 131 K CA -1.547 54.757 56.287 0.029 0.000 0.997 131 K CB 1.191 33.703 32.500 0.019 0.000 1.405 131 K HN 0.163 nan 8.250 nan 0.000 0.588 132 P HA -0.115 nan 4.420 nan 0.000 0.226 132 P C 1.041 178.346 177.300 0.008 0.000 1.153 132 P CA 1.022 64.131 63.100 0.016 0.000 0.777 132 P CB 0.108 31.818 31.700 0.017 0.000 0.794 133 T N -3.709 110.847 114.554 0.003 0.000 3.035 133 T HA 0.008 4.358 4.350 0.001 0.000 0.268 133 T C 2.004 176.699 174.700 -0.008 0.000 1.109 133 T CA 1.194 63.291 62.100 -0.005 0.000 1.119 133 T CB -1.338 67.523 68.868 -0.012 0.000 0.900 133 T HN 0.102 nan 8.240 nan 0.000 0.503 134 G N 1.107 109.903 108.800 -0.006 0.000 2.920 134 G HA2 0.090 4.051 3.960 0.001 0.000 0.208 134 G HA3 0.090 4.051 3.960 0.001 0.000 0.208 134 G C 0.692 175.590 174.900 -0.003 0.000 1.159 134 G CA -0.632 44.462 45.100 -0.010 0.000 0.784 134 G HN 0.266 nan 8.290 nan 0.000 0.535 135 R N 0.690 121.192 120.500 0.003 0.000 2.640 135 R HA 0.133 4.474 4.340 0.001 0.000 0.270 135 R C 0.543 176.847 176.300 0.006 0.000 1.024 135 R CA 0.215 56.320 56.100 0.008 0.000 1.085 135 R CB 0.637 30.944 30.300 0.011 0.000 0.963 135 R HN 0.089 nan 8.270 nan 0.000 0.426 136 K N 0.716 121.122 120.400 0.010 0.000 2.447 136 K HA 0.200 4.520 4.320 0.001 0.000 0.205 136 K C 0.108 176.716 176.600 0.014 0.000 1.059 136 K CA -0.122 56.170 56.287 0.009 0.000 1.065 136 K CB 0.868 33.372 32.500 0.007 0.000 0.885 136 K HN 0.310 nan 8.250 nan 0.000 0.545 137 V N 0.723 120.647 119.914 0.017 0.000 3.204 137 V HA 0.267 4.388 4.120 0.001 0.000 0.298 137 V C -1.922 174.184 176.094 0.020 0.000 1.328 137 V CA -0.907 61.406 62.300 0.021 0.000 1.035 137 V CB 2.511 34.351 31.823 0.029 0.000 1.095 137 V HN -0.017 nan 8.190 nan 0.000 0.442 138 D N 3.843 124.255 120.400 0.019 0.000 2.336 138 D HA 0.566 5.207 4.640 0.001 0.000 0.249 138 D C -0.744 175.569 176.300 0.022 0.000 1.213 138 D CA 0.574 54.584 54.000 0.018 0.000 0.870 138 D CB 1.060 41.868 40.800 0.014 0.000 1.076 138 D HN 0.438 nan 8.370 nan 0.000 0.483 139 L N 2.661 123.898 121.223 0.023 0.000 2.580 139 L HA 0.304 4.645 4.340 0.001 0.000 0.266 139 L C -1.302 175.584 176.870 0.027 0.000 0.955 139 L CA -0.500 54.358 54.840 0.029 0.000 0.886 139 L CB 1.444 43.526 42.059 0.038 0.000 1.263 139 L HN 0.106 nan 8.230 nan 0.000 0.406 140 K N 3.985 124.397 120.400 0.021 0.000 2.274 140 K HA 0.854 5.175 4.320 0.001 0.000 0.262 140 K C -0.506 176.104 176.600 0.018 0.000 0.961 140 K CA -0.423 55.873 56.287 0.014 0.000 0.833 140 K CB 1.626 34.126 32.500 -0.000 0.000 1.102 140 K HN 0.793 nan 8.250 nan 0.000 0.436 141 A N 3.321 126.157 122.820 0.028 0.000 2.407 141 A HA 0.109 4.430 4.320 0.001 0.000 0.248 141 A C 0.421 177.998 177.584 -0.013 0.000 1.082 141 A CA -0.211 51.853 52.037 0.045 0.000 0.785 141 A CB 0.270 19.319 19.000 0.082 0.000 1.020 141 A HN 0.932 nan 8.150 nan 0.000 0.489 142 D N -0.529 119.841 120.400 -0.051 0.000 2.234 142 D HA 0.024 4.665 4.640 0.001 0.000 0.205 142 D C -0.732 175.254 176.300 -0.524 0.000 0.962 142 D CA 1.681 55.498 54.000 -0.305 0.000 0.855 142 D CB 0.092 40.675 40.800 -0.362 0.000 0.951 142 D HN 0.598 nan 8.370 nan 0.000 0.500 143 Y N -0.239 120.110 120.300 0.080 0.000 2.433 143 Y HA 0.409 4.960 4.550 0.001 0.000 0.337 143 Y C -0.405 175.545 175.900 0.083 0.000 1.026 143 Y CA -0.932 57.217 58.100 0.081 0.000 1.037 143 Y CB 2.219 40.745 38.460 0.110 0.000 1.245 143 Y HN -0.401 nan 8.280 nan 0.000 0.443 144 V N 1.853 121.873 119.914 0.176 0.000 2.760 144 V HA 0.544 4.665 4.120 0.001 0.000 0.309 144 V C 0.474 176.569 176.094 0.002 0.000 1.077 144 V CA -0.368 61.985 62.300 0.088 0.000 0.910 144 V CB 1.875 33.722 31.823 0.039 0.000 1.008 144 V HN 1.026 nan 8.190 nan 0.000 0.424 145 G N 2.987 111.757 108.800 -0.051 0.000 2.473 145 G HA2 0.157 4.118 3.960 0.001 0.000 0.212 145 G HA3 0.157 4.118 3.960 0.001 0.000 0.212 145 G C -0.087 174.443 174.900 -0.616 0.000 1.211 145 G CA 0.747 45.669 45.100 -0.296 0.000 0.813 145 G HN 0.434 nan 8.290 nan 0.000 0.541 146 F N -0.342 119.597 119.950 -0.018 0.000 2.591 146 F HA 0.436 4.964 4.527 0.001 0.000 0.309 146 F C -0.408 175.393 175.800 0.001 0.000 1.098 146 F CA -0.852 57.143 58.000 -0.009 0.000 0.937 146 F CB 2.108 41.092 39.000 -0.026 0.000 1.250 146 F HN -0.242 nan 8.300 nan 0.000 0.447 147 T N 2.996 117.655 114.554 0.175 0.000 2.780 147 T HA 0.532 4.882 4.350 0.001 0.000 0.294 147 T C -0.571 174.214 174.700 0.141 0.000 0.949 147 T CA -0.475 61.698 62.100 0.123 0.000 1.074 147 T CB 0.696 69.613 68.868 0.082 0.000 0.910 147 T HN 0.534 nan 8.240 nan 0.000 0.501 148 V N 3.035 123.023 119.914 0.123 0.000 2.462 148 V HA 0.502 4.623 4.120 0.001 0.000 0.288 148 V C -2.175 174.010 176.094 0.152 0.000 1.020 148 V CA -1.987 60.410 62.300 0.161 0.000 0.857 148 V CB 1.861 33.750 31.823 0.110 0.000 1.013 148 V HN 0.555 nan 8.190 nan 0.000 0.431 149 P HA 0.068 nan 4.420 nan 0.000 0.231 149 P C 0.370 177.661 177.300 -0.014 0.000 1.168 149 P CA 0.534 63.636 63.100 0.004 0.000 0.779 149 P CB 0.101 31.741 31.700 -0.100 0.000 0.844 150 H N 0.466 119.522 119.070 -0.024 0.000 2.852 150 H HA 0.237 4.794 4.556 0.001 0.000 0.362 150 H C 0.559 175.839 175.328 -0.080 0.000 1.122 150 H CA 0.390 56.419 56.048 -0.032 0.000 1.419 150 H CB 0.114 29.870 29.762 -0.011 0.000 1.401 150 H HN 0.025 nan 8.280 nan 0.000 0.609 151 E N 0.419 120.624 120.200 0.009 0.000 2.280 151 E HA 0.260 4.610 4.350 0.001 0.000 0.264 151 E C -0.529 175.992 176.600 -0.132 0.000 1.064 151 E CA -0.513 55.748 56.400 -0.232 0.000 0.900 151 E CB 0.299 29.742 29.700 -0.427 0.000 1.123 151 E HN 0.569 nan 8.360 nan 0.000 0.418 152 F N -0.190 119.666 119.950 -0.158 0.000 3.074 152 F HA -0.214 4.314 4.527 0.001 0.000 0.287 152 F C -0.380 175.329 175.800 -0.152 0.000 0.932 152 F CA -0.268 57.572 58.000 -0.267 0.000 0.995 152 F CB -1.564 37.109 39.000 -0.545 0.000 0.966 152 F HN 0.072 nan 8.300 nan 0.000 0.721 153 V N 1.194 121.123 119.914 0.025 0.000 2.509 153 V HA 0.676 4.796 4.120 0.001 0.000 0.284 153 V C 0.354 176.456 176.094 0.013 0.000 1.047 153 V CA -0.145 62.157 62.300 0.003 0.000 0.952 153 V CB 1.651 33.467 31.823 -0.011 0.000 0.988 153 V HN 0.256 nan 8.190 nan 0.000 0.469 154 V N 1.573 121.481 119.914 -0.009 0.000 3.167 154 V HA 1.135 5.256 4.120 0.001 0.000 0.310 154 V C -0.069 176.033 176.094 0.013 0.000 1.207 154 V CA -0.204 62.106 62.300 0.018 0.000 1.059 154 V CB 1.346 33.144 31.823 -0.042 0.000 1.079 154 V HN 1.821 nan 8.190 nan 0.000 0.446 155 G N -0.521 108.310 108.800 0.051 0.000 2.629 155 G HA2 0.255 4.216 3.960 0.001 0.000 0.686 155 G HA3 0.255 4.216 3.960 0.001 0.000 0.686 155 G C -0.609 174.356 174.900 0.109 0.000 1.232 155 G CA 0.265 45.371 45.100 0.011 0.000 0.803 155 G HN 2.519 nan 8.290 nan 0.000 0.638 156 Y N -0.230 120.034 120.300 -0.059 0.000 3.305 156 Y HA -0.065 4.486 4.550 0.001 0.000 0.212 156 Y C 2.022 177.938 175.900 0.027 0.000 1.248 156 Y CA 3.336 61.429 58.100 -0.011 0.000 1.359 156 Y CB -1.046 37.407 38.460 -0.012 0.000 1.407 156 Y HN 2.821 nan 8.280 nan 0.000 0.572 157 G N -1.055 107.721 108.800 -0.039 0.000 2.279 157 G HA2 -0.277 3.683 3.960 0.001 0.000 0.223 157 G HA3 -0.277 3.683 3.960 0.001 0.000 0.223 157 G C 0.155 175.070 174.900 0.025 0.000 1.015 157 G CA -0.154 44.922 45.100 -0.040 0.000 0.621 157 G HN 0.526 nan 8.290 nan 0.000 0.506 158 L N 2.756 124.012 121.223 0.056 0.000 2.380 158 L HA 0.496 4.836 4.340 0.001 0.000 0.273 158 L C 0.276 177.212 176.870 0.111 0.000 1.138 158 L CA -0.332 54.551 54.840 0.073 0.000 0.832 158 L CB 0.787 42.886 42.059 0.067 0.000 1.124 158 L HN 0.513 nan 8.230 nan 0.000 0.454 159 D N 1.965 122.442 120.400 0.127 0.000 2.374 159 D HA 0.227 4.868 4.640 0.001 0.000 0.239 159 D C -1.392 175.076 176.300 0.281 0.000 0.991 159 D CA -0.477 53.638 54.000 0.191 0.000 0.960 159 D CB 2.339 43.205 40.800 0.110 0.000 1.284 159 D HN 0.354 nan 8.370 nan 0.000 0.512 160 Y N 0.613 121.067 120.300 0.256 0.000 2.327 160 Y HA 0.300 4.851 4.550 0.001 0.000 0.325 160 Y C -0.470 175.556 175.900 0.209 0.000 0.999 160 Y CA -0.923 57.317 58.100 0.234 0.000 1.195 160 Y CB 0.861 39.481 38.460 0.267 0.000 1.132 160 Y HN 0.490 nan 8.280 nan 0.000 0.455 161 K N 4.635 124.805 120.400 -0.384 0.000 3.077 161 K HA -0.238 4.083 4.320 0.001 0.000 0.264 161 K C 0.266 176.791 176.600 -0.125 0.000 1.008 161 K CA 1.443 57.534 56.287 -0.327 0.000 0.740 161 K CB -1.103 31.097 32.500 -0.501 0.000 1.273 161 K HN 0.869 nan 8.250 nan 0.000 0.477 162 E N -2.853 117.316 120.200 -0.052 0.000 3.916 162 E HA -0.241 4.110 4.350 0.001 0.000 0.331 162 E C -0.071 176.510 176.600 -0.031 0.000 0.729 162 E CA 1.490 57.872 56.400 -0.030 0.000 1.222 162 E CB -0.794 28.876 29.700 -0.050 0.000 1.633 162 E HN 0.674 nan 8.360 nan 0.000 0.437 163 Q N -0.871 118.912 119.800 -0.029 0.000 2.180 163 Q HA 0.416 4.756 4.340 0.001 0.000 0.241 163 Q C 0.554 176.545 176.000 -0.015 0.000 0.970 163 Q CA -0.440 55.263 55.803 -0.167 0.000 0.919 163 Q CB 0.497 28.976 28.738 -0.431 0.000 1.222 163 Q HN 0.208 nan 8.270 nan 0.000 0.482 164 Y N -1.850 118.480 120.300 0.049 0.000 4.929 164 Y HA -0.308 4.242 4.550 0.001 0.000 0.253 164 Y C 1.380 177.277 175.900 -0.006 0.000 0.946 164 Y CA 0.996 59.111 58.100 0.025 0.000 1.905 164 Y CB -1.510 36.983 38.460 0.055 0.000 1.400 164 Y HN 0.588 nan 8.280 nan 0.000 0.531 165 R N 1.207 121.766 120.500 0.099 0.000 2.159 165 R HA -0.127 4.213 4.340 0.001 0.000 0.237 165 R C 1.584 177.893 176.300 0.015 0.000 1.131 165 R CA 1.499 57.628 56.100 0.049 0.000 0.982 165 R CB -0.371 29.937 30.300 0.014 0.000 0.868 165 R HN 0.685 nan 8.270 nan 0.000 0.453 166 N N 1.071 119.775 118.700 0.006 0.000 2.461 166 N HA -0.043 4.698 4.740 0.001 0.000 0.188 166 N C 0.336 175.840 175.510 -0.010 0.000 1.134 166 N CA 0.207 53.254 53.050 -0.005 0.000 0.878 166 N CB -0.008 38.471 38.487 -0.013 0.000 0.972 166 N HN 0.148 nan 8.380 nan 0.000 0.456 167 L N 1.881 123.076 121.223 -0.046 0.000 2.456 167 L HA 0.115 4.456 4.340 0.001 0.000 0.272 167 L C -1.030 175.760 176.870 -0.134 0.000 1.189 167 L CA -1.080 53.634 54.840 -0.210 0.000 0.846 167 L CB 0.663 42.443 42.059 -0.465 0.000 1.111 167 L HN -0.032 nan 8.230 nan 0.000 0.475 168 P HA -0.001 nan 4.420 nan 0.000 0.253 168 P C -0.991 176.343 177.300 0.057 0.000 1.260 168 P CA 0.592 63.741 63.100 0.082 0.000 0.800 168 P CB 0.013 31.788 31.700 0.125 0.000 1.162 169 Y N -3.474 116.840 120.300 0.025 0.000 2.715 169 Y HA 0.668 5.218 4.550 0.001 0.000 0.331 169 Y C -0.915 174.962 175.900 -0.038 0.000 1.197 169 Y CA -1.900 56.151 58.100 -0.081 0.000 1.079 169 Y CB 0.495 38.907 38.460 -0.079 0.000 1.298 169 Y HN -0.432 nan 8.280 nan 0.000 0.477 170 V N 1.629 121.624 119.914 0.135 0.000 2.384 170 V HA 0.799 4.920 4.120 0.001 0.000 0.287 170 V C 0.200 176.373 176.094 0.131 0.000 1.020 170 V CA -0.035 62.294 62.300 0.049 0.000 0.850 170 V CB 0.778 32.560 31.823 -0.068 0.000 0.987 170 V HN 1.099 nan 8.190 nan 0.000 0.436 171 G N 3.153 112.026 108.800 0.123 0.000 2.600 171 G HA2 0.672 4.632 3.960 0.001 0.000 0.303 171 G HA3 0.672 4.632 3.960 0.001 0.000 0.303 171 G C -1.278 173.613 174.900 -0.014 0.000 1.253 171 G CA -0.648 44.511 45.100 0.099 0.000 0.974 171 G HN 0.501 nan 8.290 nan 0.000 0.483 172 V N 1.198 121.094 119.914 -0.030 0.000 2.394 172 V HA 0.336 4.457 4.120 0.001 0.000 0.282 172 V C 0.430 176.517 176.094 -0.012 0.000 1.031 172 V CA -0.618 61.673 62.300 -0.014 0.000 0.881 172 V CB 1.229 33.054 31.823 0.004 0.000 0.982 172 V HN 0.549 nan 8.190 nan 0.000 0.451 173 L N 4.432 125.642 121.223 -0.020 0.000 2.456 173 L HA 0.249 4.590 4.340 0.001 0.000 0.272 173 L C 0.816 177.703 176.870 0.029 0.000 1.189 173 L CA -0.189 54.621 54.840 -0.049 0.000 0.846 173 L CB 0.318 42.316 42.059 -0.102 0.000 1.111 173 L HN 0.598 nan 8.230 nan 0.000 0.475 174 K N 3.933 124.303 120.400 -0.051 0.000 2.489 174 K HA -0.002 4.319 4.320 0.001 0.000 0.278 174 K C -1.551 174.865 176.600 -0.307 0.000 1.000 174 K CA -1.162 55.059 56.287 -0.109 0.000 1.012 174 K CB 0.397 32.831 32.500 -0.110 0.000 0.903 174 K HN 0.318 nan 8.250 nan 0.000 0.485 175 P HA -0.207 nan 4.420 nan 0.000 0.218 175 P C 0.986 177.729 177.300 -0.928 0.000 1.148 175 P CA 1.264 63.789 63.100 -0.958 0.000 0.822 175 P CB 0.124 31.555 31.700 -0.448 0.000 0.784 176 S N -1.379 114.036 115.700 -0.475 0.000 2.442 176 S HA -0.109 4.361 4.470 0.001 0.000 0.236 176 S C 1.925 176.342 174.600 -0.305 0.000 1.007 176 S CA 1.158 59.163 58.200 -0.326 0.000 0.965 176 S CB -1.695 61.395 63.200 -0.183 0.000 0.773 176 S HN -0.011 nan 8.310 nan 0.000 0.504 177 V N 1.119 120.830 119.914 -0.338 0.000 2.453 177 V HA -0.072 4.048 4.120 0.001 0.000 0.247 177 V C 1.975 178.005 176.094 -0.107 0.000 1.048 177 V CA 1.567 63.777 62.300 -0.150 0.000 1.049 177 V CB -0.930 30.849 31.823 -0.073 0.000 0.672 177 V HN 0.881 nan 8.190 nan 0.000 0.457 178 Y N -0.015 120.099 120.300 -0.309 0.000 2.612 178 Y HA 0.586 5.136 4.550 0.001 0.000 0.250 178 Y C 0.827 176.616 175.900 -0.185 0.000 1.175 178 Y CA -0.600 57.323 58.100 -0.295 0.000 1.205 178 Y CB -0.892 37.105 38.460 -0.771 0.000 1.201 178 Y HN 0.251 nan 8.280 nan 0.000 0.532 179 S N 0.000 115.460 115.700 -0.399 0.000 2.498 179 S HA 0.000 4.471 4.470 0.001 0.000 0.327 179 S CA 0.000 58.026 58.200 -0.290 0.000 1.107 179 S CB 0.000 63.146 63.200 -0.091 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517