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 2wrt_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAKLGYWKIR GLQQPVRLLL EYLGEEYEEH LYGRDDREKW LGDKFNMGLD DATA SEQUENCE LPNLPYYIDD KCKLTQSVAI MRYIADKHGM LGSTPEERAR ISMIEGAAMD DATA SEQUENCE LRMGFVRVCY NPKFEEVKGD YLKELPTTLK MWSNFLGDRH YLTGSSVSHV DATA SEQUENCE DFMVYEALDC IRYLAPQCLE DFPKLKEFKS RIEDLPKIKA YMESEKFIKW DATA SEQUENCE PLNSWIASFG GGDAAPA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.114 63.100 0.024 0.000 0.800 2 P CB 0.000 31.724 31.700 0.040 0.000 0.726 3 A N 0.984 123.813 122.820 0.015 0.000 2.303 3 A HA 0.707 5.030 4.320 0.005 0.000 0.320 3 A C -0.478 177.063 177.584 -0.071 0.000 1.192 3 A CA -0.336 51.646 52.037 -0.091 0.000 0.821 3 A CB 0.932 19.910 19.000 -0.038 0.000 1.188 3 A HN 0.020 nan 8.150 nan 0.000 0.492 4 K N 2.041 122.352 120.400 -0.150 0.000 2.235 4 K HA 0.645 4.968 4.320 0.005 0.000 0.266 4 K C -1.228 175.353 176.600 -0.033 0.000 0.980 4 K CA -0.280 55.992 56.287 -0.025 0.000 0.849 4 K CB 1.557 34.083 32.500 0.044 0.000 1.098 4 K HN 0.570 nan 8.250 nan 0.000 0.445 5 L N 0.521 121.746 121.223 0.003 0.000 2.235 5 L HA 0.773 5.116 4.340 0.005 0.000 0.260 5 L C 0.065 176.708 176.870 -0.379 0.000 1.025 5 L CA -0.628 54.127 54.840 -0.142 0.000 0.836 5 L CB 2.152 44.177 42.059 -0.057 0.000 1.395 5 L HN 0.745 nan 8.230 nan 0.000 0.443 6 G N -0.715 107.619 108.800 -0.777 0.000 2.768 6 G HA2 0.565 4.528 3.960 0.005 0.000 0.297 6 G HA3 0.565 4.528 3.960 0.005 0.000 0.297 6 G C -2.485 172.173 174.900 -0.403 0.000 1.430 6 G CA -0.196 44.465 45.100 -0.732 0.000 1.030 6 G HN 0.364 nan 8.290 nan 0.000 0.553 7 Y N -0.169 119.951 120.300 -0.301 0.000 2.779 7 Y HA 0.529 5.082 4.550 0.005 0.000 0.340 7 Y C -1.096 174.705 175.900 -0.164 0.000 1.252 7 Y CA -1.827 56.068 58.100 -0.343 0.000 1.072 7 Y CB 0.799 39.126 38.460 -0.222 0.000 1.343 7 Y HN 0.731 nan 8.280 nan 0.000 0.450 8 W N 3.143 124.108 121.300 -0.557 0.000 2.187 8 W HA 0.270 4.933 4.660 0.006 0.000 0.348 8 W C 0.612 177.068 176.519 -0.105 0.000 1.282 8 W CA -0.199 56.981 57.345 -0.275 0.000 1.271 8 W CB 0.433 29.546 29.460 -0.577 0.000 1.170 8 W HN 0.291 nan 8.180 nan 0.000 0.583 9 K N 3.795 124.425 120.400 0.384 0.000 3.000 9 K HA 0.129 4.452 4.320 0.005 0.000 0.265 9 K C -0.445 176.179 176.600 0.039 0.000 1.260 9 K CA -0.018 56.415 56.287 0.243 0.000 1.209 9 K CB -1.088 31.601 32.500 0.315 0.000 1.484 9 K HN 0.426 nan 8.250 nan 0.000 0.283 10 I N -3.721 116.786 120.570 -0.105 0.000 3.239 10 I HA 0.379 4.552 4.170 0.005 0.000 0.314 10 I C 0.817 176.885 176.117 -0.082 0.000 1.126 10 I CA -1.312 59.809 61.300 -0.299 0.000 0.973 10 I CB 1.649 39.284 38.000 -0.609 0.000 1.252 10 I HN -0.078 nan 8.210 nan 0.000 0.463 11 R N 1.648 122.045 120.500 -0.172 0.000 2.065 11 R HA 0.183 4.526 4.340 0.005 0.000 0.224 11 R C 1.429 177.751 176.300 0.037 0.000 1.161 11 R CA 1.348 57.392 56.100 -0.093 0.000 0.923 11 R CB -0.965 29.235 30.300 -0.167 0.000 0.822 11 R HN 1.050 nan 8.270 nan 0.000 0.437 12 G N 1.155 109.969 108.800 0.023 0.000 2.652 12 G HA2 -0.351 3.612 3.960 0.005 0.000 0.318 12 G HA3 -0.351 3.612 3.960 0.005 0.000 0.318 12 G C 0.727 175.654 174.900 0.044 0.000 1.295 12 G CA 0.720 45.893 45.100 0.122 0.000 0.999 12 G HN 0.329 nan 8.290 nan 0.000 0.548 13 L N 0.367 121.589 121.223 -0.002 0.000 2.492 13 L HA 0.190 4.533 4.340 0.005 0.000 0.223 13 L C 2.650 179.328 176.870 -0.319 0.000 1.132 13 L CA 1.418 56.175 54.840 -0.137 0.000 0.850 13 L CB -0.041 41.961 42.059 -0.094 0.000 0.966 13 L HN 0.580 nan 8.230 nan 0.000 0.454 14 Q N -0.556 118.915 119.800 -0.548 0.000 2.339 14 Q HA -0.089 4.254 4.340 0.005 0.000 0.205 14 Q C 2.193 178.054 176.000 -0.233 0.000 0.925 14 Q CA 0.692 56.175 55.803 -0.535 0.000 0.898 14 Q CB 0.188 28.422 28.738 -0.841 0.000 1.013 14 Q HN 0.246 nan 8.270 nan 0.000 0.504 15 Q N 0.417 120.141 119.800 -0.126 0.000 2.062 15 Q HA -0.142 4.201 4.340 0.005 0.000 0.209 15 Q C -0.727 175.260 176.000 -0.021 0.000 0.996 15 Q CA 2.294 58.078 55.803 -0.032 0.000 0.859 15 Q CB -1.564 27.188 28.738 0.024 0.000 0.920 15 Q HN 0.387 nan 8.270 nan 0.000 0.415 16 P HA -0.137 nan 4.420 nan 0.000 0.216 16 P C 1.729 178.989 177.300 -0.068 0.000 1.150 16 P CA 1.402 64.528 63.100 0.043 0.000 0.837 16 P CB -0.278 31.483 31.700 0.102 0.000 0.786 17 V N -0.535 119.309 119.914 -0.117 0.000 2.358 17 V HA -0.218 3.905 4.120 0.005 0.000 0.246 17 V C 2.327 178.244 176.094 -0.294 0.000 1.047 17 V CA 1.779 63.970 62.300 -0.182 0.000 1.035 17 V CB -0.936 30.781 31.823 -0.178 0.000 0.658 17 V HN -0.131 nan 8.190 nan 0.000 0.452 18 R N -0.591 119.743 120.500 -0.277 0.000 2.097 18 R HA -0.116 4.227 4.340 0.005 0.000 0.236 18 R C 2.209 178.237 176.300 -0.453 0.000 1.135 18 R CA 2.343 58.239 56.100 -0.341 0.000 0.934 18 R CB -0.831 29.406 30.300 -0.104 0.000 0.846 18 R HN 0.473 nan 8.270 nan 0.000 0.431 19 L N 0.271 121.270 121.223 -0.372 0.000 2.013 19 L HA -0.188 4.155 4.340 0.005 0.000 0.212 19 L C 2.216 178.547 176.870 -0.900 0.000 1.073 19 L CA 1.501 55.982 54.840 -0.598 0.000 0.753 19 L CB -1.211 40.476 42.059 -0.621 0.000 0.890 19 L HN 0.248 nan 8.230 nan 0.000 0.432 20 L N -0.923 119.834 121.223 -0.776 0.000 2.012 20 L HA -0.215 4.128 4.340 0.005 0.000 0.210 20 L C 2.436 179.133 176.870 -0.288 0.000 1.073 20 L CA 1.656 56.215 54.840 -0.469 0.000 0.748 20 L CB -0.485 41.498 42.059 -0.126 0.000 0.891 20 L HN 0.168 nan 8.230 nan 0.000 0.431 21 L N -0.751 120.261 121.223 -0.351 0.000 2.017 21 L HA -0.189 4.154 4.340 0.005 0.000 0.208 21 L C 2.683 179.424 176.870 -0.216 0.000 1.073 21 L CA 1.205 55.855 54.840 -0.316 0.000 0.745 21 L CB -0.759 40.936 42.059 -0.608 0.000 0.894 21 L HN 0.300 nan 8.230 nan 0.000 0.432 22 E N -0.541 119.483 120.200 -0.292 0.000 2.077 22 E HA -0.270 4.083 4.350 0.005 0.000 0.193 22 E C 2.016 178.545 176.600 -0.119 0.000 0.989 22 E CA 1.459 57.728 56.400 -0.218 0.000 0.800 22 E CB -0.469 28.966 29.700 -0.442 0.000 0.746 22 E HN 0.492 nan 8.360 nan 0.000 0.452 23 Y N 1.260 121.400 120.300 -0.267 0.000 2.165 23 Y HA -0.157 4.396 4.550 0.004 0.000 0.286 23 Y C 2.087 177.924 175.900 -0.106 0.000 1.155 23 Y CA 1.424 59.440 58.100 -0.139 0.000 1.164 23 Y CB -0.254 38.170 38.460 -0.059 0.000 0.978 23 Y HN -0.063 nan 8.280 nan 0.000 0.513 24 L N -0.340 120.774 121.223 -0.182 0.000 2.599 24 L HA 0.155 4.498 4.340 0.005 0.000 0.230 24 L C 1.697 178.452 176.870 -0.191 0.000 1.141 24 L CA 0.635 55.296 54.840 -0.299 0.000 0.877 24 L CB -0.737 41.085 42.059 -0.395 0.000 1.009 24 L HN 0.500 nan 8.230 nan 0.000 0.447 25 G N 0.851 109.571 108.800 -0.132 0.000 2.203 25 G HA2 -0.331 3.632 3.960 0.005 0.000 0.263 25 G HA3 -0.331 3.632 3.960 0.005 0.000 0.263 25 G C 0.131 175.034 174.900 0.005 0.000 1.012 25 G CA 0.297 45.362 45.100 -0.057 0.000 0.749 25 G HN 0.411 nan 8.290 nan 0.000 0.512 26 E N -0.029 120.185 120.200 0.022 0.000 2.354 26 E HA 0.501 4.854 4.350 0.005 0.000 0.269 26 E C 0.406 177.111 176.600 0.176 0.000 1.036 26 E CA -0.393 56.061 56.400 0.090 0.000 0.876 26 E CB 0.514 30.259 29.700 0.074 0.000 1.009 26 E HN 0.239 nan 8.360 nan 0.000 0.416 27 E N 2.679 122.969 120.200 0.150 0.000 2.249 27 E HA 0.308 4.661 4.350 0.005 0.000 0.280 27 E C -1.529 175.198 176.600 0.212 0.000 1.016 27 E CA -0.214 56.264 56.400 0.130 0.000 0.830 27 E CB 0.435 30.165 29.700 0.049 0.000 1.081 27 E HN 0.457 nan 8.360 nan 0.000 0.395 28 Y N -0.022 120.270 120.300 -0.012 0.000 2.677 28 Y HA 0.558 5.111 4.550 0.005 0.000 0.334 28 Y C -1.638 174.250 175.900 -0.020 0.000 1.196 28 Y CA -1.177 56.911 58.100 -0.020 0.000 1.059 28 Y CB 1.003 39.455 38.460 -0.014 0.000 1.315 28 Y HN 0.435 nan 8.280 nan 0.000 0.455 29 E N 1.004 121.193 120.200 -0.019 0.000 2.304 29 E HA 0.396 4.749 4.350 0.005 0.000 0.277 29 E C -1.887 174.749 176.600 0.060 0.000 0.898 29 E CA -1.004 55.342 56.400 -0.090 0.000 0.764 29 E CB 2.873 32.524 29.700 -0.081 0.000 1.216 29 E HN 0.726 nan 8.360 nan 0.000 0.419 30 E N 2.508 122.743 120.200 0.059 0.000 2.171 30 E HA 0.186 4.539 4.350 0.005 0.000 0.271 30 E C -1.393 175.216 176.600 0.016 0.000 0.916 30 E CA -0.930 55.517 56.400 0.079 0.000 0.774 30 E CB 1.205 30.989 29.700 0.139 0.000 1.128 30 E HN 0.621 nan 8.360 nan 0.000 0.403 31 H N 4.406 123.420 119.070 -0.093 0.000 2.668 31 H HA 0.296 4.855 4.556 0.005 0.000 0.303 31 H C -0.923 174.245 175.328 -0.267 0.000 1.074 31 H CA -0.269 55.672 56.048 -0.178 0.000 1.406 31 H CB 0.383 30.039 29.762 -0.178 0.000 1.442 31 H HN 0.357 nan 8.280 nan 0.000 0.482 32 L N 6.600 127.538 121.223 -0.475 0.000 2.265 32 L HA 0.229 4.572 4.340 0.005 0.000 0.289 32 L C -0.776 175.918 176.870 -0.293 0.000 1.033 32 L CA -0.769 53.929 54.840 -0.237 0.000 0.814 32 L CB 0.651 42.658 42.059 -0.087 0.000 1.203 32 L HN 0.687 nan 8.230 nan 0.000 0.423 33 Y N 2.047 122.376 120.300 0.049 0.000 2.452 33 Y HA 0.363 4.916 4.550 0.004 0.000 0.348 33 Y C 1.179 177.294 175.900 0.359 0.000 0.985 33 Y CA -0.215 57.982 58.100 0.161 0.000 1.214 33 Y CB 0.944 39.391 38.460 -0.022 0.000 1.136 33 Y HN 0.645 nan 8.280 nan 0.000 0.523 34 G N 2.501 111.496 108.800 0.325 0.000 2.653 34 G HA2 0.036 3.999 3.960 0.005 0.000 0.265 34 G HA3 0.036 3.999 3.960 0.005 0.000 0.265 34 G C 0.949 175.761 174.900 -0.148 0.000 1.237 34 G CA -0.592 44.603 45.100 0.158 0.000 0.946 34 G HN 0.731 nan 8.290 nan 0.000 0.522 35 R N -0.483 119.457 120.500 -0.933 0.000 2.193 35 R HA -0.074 4.269 4.340 0.005 0.000 0.229 35 R C 0.335 176.329 176.300 -0.509 0.000 1.110 35 R CA 1.337 56.607 56.100 -1.383 0.000 0.988 35 R CB -0.027 29.243 30.300 -1.717 0.000 0.871 35 R HN 0.533 nan 8.270 nan 0.000 0.458 36 D N -0.053 120.189 120.400 -0.264 0.000 2.427 36 D HA 0.051 4.694 4.640 0.005 0.000 0.224 36 D C -0.265 176.057 176.300 0.036 0.000 1.157 36 D CA 0.078 54.017 54.000 -0.102 0.000 0.828 36 D CB 0.601 41.346 40.800 -0.090 0.000 0.974 36 D HN 0.090 nan 8.370 nan 0.000 0.498 37 D N -0.032 120.451 120.400 0.140 0.000 2.513 37 D HA 0.039 4.682 4.640 0.005 0.000 0.222 37 D C 1.927 178.479 176.300 0.420 0.000 1.210 37 D CA -0.329 53.856 54.000 0.308 0.000 0.825 37 D CB 0.770 41.828 40.800 0.429 0.000 1.037 37 D HN -0.081 nan 8.370 nan 0.000 0.506 38 R N 1.100 121.817 120.500 0.362 0.000 2.094 38 R HA -0.137 4.206 4.340 0.005 0.000 0.239 38 R C 1.355 177.842 176.300 0.312 0.000 1.137 38 R CA 1.249 57.602 56.100 0.423 0.000 0.943 38 R CB 0.023 30.459 30.300 0.225 0.000 0.850 38 R HN 0.142 nan 8.270 nan 0.000 0.433 39 E N 0.340 120.656 120.200 0.193 0.000 2.268 39 E HA -0.139 4.214 4.350 0.005 0.000 0.195 39 E C 1.856 178.530 176.600 0.124 0.000 0.995 39 E CA 0.637 57.111 56.400 0.124 0.000 0.836 39 E CB -0.069 29.683 29.700 0.086 0.000 0.763 39 E HN 0.306 nan 8.360 nan 0.000 0.491 40 K N 0.074 120.594 120.400 0.201 0.000 2.062 40 K HA -0.112 4.211 4.320 0.005 0.000 0.205 40 K C 1.996 178.745 176.600 0.250 0.000 1.051 40 K CA 0.858 57.291 56.287 0.243 0.000 0.941 40 K CB -0.163 32.547 32.500 0.350 0.000 0.719 40 K HN 0.254 nan 8.250 nan 0.000 0.440 41 W N 1.485 122.761 121.300 -0.040 0.000 2.379 41 W HA -0.201 4.461 4.660 0.004 0.000 0.307 41 W C 1.186 177.571 176.519 -0.223 0.000 1.200 41 W CA 0.779 57.863 57.345 -0.434 0.000 1.297 41 W CB -0.207 28.696 29.460 -0.928 0.000 1.140 41 W HN 0.006 nan 8.180 nan 0.000 0.507 42 L N 1.222 122.212 121.223 -0.388 0.000 2.265 42 L HA -0.121 4.222 4.340 0.005 0.000 0.215 42 L C 2.622 179.305 176.870 -0.312 0.000 1.117 42 L CA 1.417 55.980 54.840 -0.461 0.000 0.782 42 L CB -1.316 40.658 42.059 -0.143 0.000 0.914 42 L HN 0.146 nan 8.230 nan 0.000 0.441 43 G N -1.223 107.468 108.800 -0.182 0.000 2.683 43 G HA2 -0.129 3.834 3.960 0.005 0.000 0.213 43 G HA3 -0.129 3.834 3.960 0.005 0.000 0.213 43 G C 1.048 175.869 174.900 -0.132 0.000 1.142 43 G CA 0.146 45.190 45.100 -0.094 0.000 0.793 43 G HN 0.288 nan 8.290 nan 0.000 0.534 44 D N 0.159 120.422 120.400 -0.228 0.000 2.338 44 D HA 0.025 4.668 4.640 0.005 0.000 0.208 44 D C 2.101 178.106 176.300 -0.493 0.000 0.997 44 D CA 0.259 54.127 54.000 -0.220 0.000 0.880 44 D CB 0.080 40.888 40.800 0.013 0.000 0.980 44 D HN 0.271 nan 8.370 nan 0.000 0.509 45 K N 0.270 120.055 120.400 -1.025 0.000 2.089 45 K HA -0.165 4.158 4.320 0.005 0.000 0.210 45 K C 0.673 176.657 176.600 -1.028 0.000 1.048 45 K CA 1.281 56.626 56.287 -1.571 0.000 0.926 45 K CB -0.073 31.265 32.500 -1.937 0.000 0.714 45 K HN 0.070 nan 8.250 nan 0.000 0.448 46 F N -0.480 119.264 119.950 -0.343 0.000 2.668 46 F HA 0.231 4.760 4.527 0.004 0.000 0.301 46 F C 0.100 175.806 175.800 -0.157 0.000 1.106 46 F CA -0.391 57.487 58.000 -0.205 0.000 1.289 46 F CB 0.460 39.361 39.000 -0.164 0.000 1.006 46 F HN -0.031 nan 8.300 nan 0.000 0.535 47 N N -0.146 118.515 118.700 -0.066 0.000 2.338 47 N HA 0.266 5.009 4.740 0.005 0.000 0.251 47 N C 0.759 176.219 175.510 -0.083 0.000 1.199 47 N CA 0.184 53.202 53.050 -0.052 0.000 0.879 47 N CB 0.211 38.667 38.487 -0.051 0.000 1.159 47 N HN 0.169 nan 8.380 nan 0.000 0.514 48 M N -1.191 118.342 119.600 -0.112 0.000 2.340 48 M HA 0.283 4.766 4.480 0.005 0.000 0.345 48 M C 0.731 176.972 176.300 -0.099 0.000 1.008 48 M CA -0.072 55.145 55.300 -0.139 0.000 0.987 48 M CB 1.133 33.574 32.600 -0.265 0.000 1.598 48 M HN 0.150 nan 8.290 nan 0.000 0.569 49 G N 1.849 110.614 108.800 -0.059 0.000 2.160 49 G HA2 -0.235 3.728 3.960 0.005 0.000 0.251 49 G HA3 -0.235 3.728 3.960 0.005 0.000 0.251 49 G C -0.123 174.762 174.900 -0.025 0.000 1.008 49 G CA -0.181 44.900 45.100 -0.031 0.000 0.724 49 G HN 0.406 nan 8.290 nan 0.000 0.514 50 L N 0.607 121.809 121.223 -0.036 0.000 2.360 50 L HA 0.261 4.604 4.340 0.005 0.000 0.276 50 L C 1.348 178.229 176.870 0.019 0.000 1.121 50 L CA -0.737 54.096 54.840 -0.012 0.000 0.845 50 L CB 0.616 42.661 42.059 -0.023 0.000 1.143 50 L HN 0.038 nan 8.230 nan 0.000 0.452 51 D N 3.197 123.612 120.400 0.024 0.000 2.117 51 D HA -0.064 4.579 4.640 0.005 0.000 0.197 51 D C 0.538 176.868 176.300 0.049 0.000 0.987 51 D CA 1.683 55.702 54.000 0.032 0.000 0.829 51 D CB 0.239 41.052 40.800 0.021 0.000 0.961 51 D HN 0.343 nan 8.370 nan 0.000 0.460 52 L N 1.447 122.702 121.223 0.053 0.000 2.457 52 L HA 0.307 4.650 4.340 0.005 0.000 0.252 52 L C -2.563 174.352 176.870 0.076 0.000 1.132 52 L CA -1.714 53.167 54.840 0.068 0.000 0.938 52 L CB 2.076 44.171 42.059 0.059 0.000 1.246 52 L HN -0.322 nan 8.230 nan 0.000 0.476 53 P HA 0.124 nan 4.420 nan 0.000 0.264 53 P C -0.552 176.826 177.300 0.129 0.000 1.193 53 P CA 0.353 63.467 63.100 0.024 0.000 0.763 53 P CB 0.577 32.129 31.700 -0.246 0.000 0.810 54 N N 2.162 121.028 118.700 0.277 0.000 3.355 54 N HA 0.390 5.133 4.740 0.005 0.000 0.238 54 N C -2.180 173.435 175.510 0.175 0.000 1.466 54 N CA -0.403 52.812 53.050 0.275 0.000 0.882 54 N CB 0.701 39.284 38.487 0.159 0.000 1.406 54 N HN -0.008 nan 8.380 nan 0.000 0.500 55 L N 2.468 123.677 121.223 -0.022 0.000 2.333 55 L HA 0.653 4.996 4.340 0.005 0.000 0.280 55 L C -1.992 174.938 176.870 0.100 0.000 1.004 55 L CA -1.683 53.040 54.840 -0.196 0.000 0.820 55 L CB 1.360 42.980 42.059 -0.732 0.000 1.247 55 L HN 0.461 nan 8.230 nan 0.000 0.416 56 P HA 0.326 nan 4.420 nan 0.000 0.276 56 P C -1.573 175.727 177.300 -0.000 0.000 1.261 56 P CA -0.204 62.851 63.100 -0.075 0.000 0.800 56 P CB 0.913 32.450 31.700 -0.272 0.000 1.066 57 Y N -1.493 118.810 120.300 0.005 0.000 2.570 57 Y HA 0.724 5.276 4.550 0.005 0.000 0.345 57 Y C -1.597 174.383 175.900 0.132 0.000 1.014 57 Y CA -1.796 56.347 58.100 0.071 0.000 1.063 57 Y CB 1.328 39.840 38.460 0.087 0.000 1.272 57 Y HN 0.424 nan 8.280 nan 0.000 0.477 58 Y N 2.824 123.279 120.300 0.258 0.000 2.386 58 Y HA 0.759 5.311 4.550 0.003 0.000 0.334 58 Y C -1.947 174.075 175.900 0.203 0.000 1.002 58 Y CA -1.334 56.871 58.100 0.175 0.000 1.068 58 Y CB 1.347 39.857 38.460 0.083 0.000 1.203 58 Y HN 0.731 nan 8.280 nan 0.000 0.443 59 I N 7.063 127.548 120.570 -0.142 0.000 2.512 59 I HA 0.345 4.518 4.170 0.005 0.000 0.287 59 I C -1.438 174.530 176.117 -0.248 0.000 1.069 59 I CA -0.553 60.702 61.300 -0.076 0.000 1.056 59 I CB 1.759 39.773 38.000 0.023 0.000 1.229 59 I HN 0.714 nan 8.210 nan 0.000 0.429 60 D N 3.323 123.658 120.400 -0.108 0.000 2.798 60 D HA 0.244 4.887 4.640 0.005 0.000 0.308 60 D C 0.305 176.632 176.300 0.044 0.000 1.187 60 D CA -0.520 53.458 54.000 -0.038 0.000 1.033 60 D CB 0.525 41.325 40.800 0.000 0.000 1.445 60 D HN 0.336 nan 8.370 nan 0.000 0.550 61 D N 0.104 120.539 120.400 0.059 0.000 2.133 61 D HA -0.222 4.421 4.640 0.005 0.000 0.192 61 D C 1.188 177.529 176.300 0.068 0.000 1.001 61 D CA 1.789 55.822 54.000 0.056 0.000 0.844 61 D CB -0.213 40.621 40.800 0.057 0.000 0.944 61 D HN 0.711 nan 8.370 nan 0.000 0.447 62 K N -1.137 119.329 120.400 0.109 0.000 2.399 62 K HA 0.403 4.726 4.320 0.005 0.000 0.204 62 K C -0.221 176.429 176.600 0.083 0.000 1.023 62 K CA -0.494 55.854 56.287 0.101 0.000 1.127 62 K CB 0.411 32.985 32.500 0.122 0.000 0.856 62 K HN 0.094 nan 8.250 nan 0.000 0.514 63 C N 1.254 120.603 119.300 0.082 0.000 3.254 63 C HA 0.312 4.776 4.460 0.005 0.000 0.405 63 C C -2.011 173.019 174.990 0.067 0.000 1.027 63 C CA -0.742 58.286 59.018 0.016 0.000 1.192 63 C CB 1.199 28.867 27.740 -0.120 0.000 1.567 63 C HN 0.502 nan 8.230 nan 0.000 0.582 64 K N 4.310 124.726 120.400 0.025 0.000 2.345 64 K HA 0.867 5.190 4.320 0.005 0.000 0.255 64 K C -1.439 175.194 176.600 0.055 0.000 0.934 64 K CA -0.660 55.668 56.287 0.069 0.000 0.801 64 K CB 1.941 34.460 32.500 0.031 0.000 1.137 64 K HN 0.317 nan 8.250 nan 0.000 0.424 65 L N 1.570 122.873 121.223 0.134 0.000 2.434 65 L HA 0.464 4.807 4.340 0.005 0.000 0.260 65 L C -0.107 176.848 176.870 0.142 0.000 0.983 65 L CA -0.370 54.522 54.840 0.086 0.000 0.820 65 L CB 2.080 44.151 42.059 0.020 0.000 1.361 65 L HN 0.895 nan 8.230 nan 0.000 0.410 66 T N -0.782 113.827 114.554 0.092 0.000 2.883 66 T HA 0.791 5.144 4.350 0.005 0.000 0.284 66 T C -1.192 173.538 174.700 0.050 0.000 1.041 66 T CA -0.742 61.420 62.100 0.103 0.000 1.007 66 T CB 1.916 70.855 68.868 0.117 0.000 1.220 66 T HN 0.397 nan 8.240 nan 0.000 0.552 67 Q N 0.177 120.003 119.800 0.042 0.000 2.698 67 Q HA -0.126 4.217 4.340 0.005 0.000 0.196 67 Q C 1.146 177.139 176.000 -0.011 0.000 1.408 67 Q CA 0.690 56.503 55.803 0.018 0.000 0.519 67 Q CB -1.572 27.176 28.738 0.017 0.000 0.672 67 Q HN 1.195 nan 8.270 nan 0.000 0.319 68 S N 0.145 115.827 115.700 -0.031 0.000 2.370 68 S HA -0.181 4.292 4.470 0.005 0.000 0.226 68 S C 1.701 176.274 174.600 -0.045 0.000 1.033 68 S CA 1.775 59.934 58.200 -0.069 0.000 1.011 68 S CB -0.446 62.690 63.200 -0.108 0.000 0.852 68 S HN 0.890 nan 8.310 nan 0.000 0.457 69 V N 0.658 120.566 119.914 -0.011 0.000 2.453 69 V HA 0.172 4.295 4.120 0.005 0.000 0.247 69 V C 2.651 178.726 176.094 -0.031 0.000 1.048 69 V CA 1.307 63.614 62.300 0.011 0.000 1.049 69 V CB -1.576 30.285 31.823 0.063 0.000 0.672 69 V HN 0.541 nan 8.190 nan 0.000 0.457 70 A N 0.847 123.651 122.820 -0.028 0.000 1.940 70 A HA -0.095 4.228 4.320 0.005 0.000 0.219 70 A C 2.193 179.732 177.584 -0.076 0.000 1.176 70 A CA 2.288 54.299 52.037 -0.043 0.000 0.631 70 A CB -0.711 18.270 19.000 -0.032 0.000 0.814 70 A HN 0.622 nan 8.150 nan 0.000 0.446 71 I N -0.996 119.518 120.570 -0.092 0.000 2.142 71 I HA -0.305 3.868 4.170 0.005 0.000 0.240 71 I C 2.780 178.791 176.117 -0.175 0.000 1.078 71 I CA 1.642 62.848 61.300 -0.157 0.000 1.343 71 I CB -0.334 37.596 38.000 -0.117 0.000 1.046 71 I HN 0.333 nan 8.210 nan 0.000 0.405 72 M N -0.144 119.365 119.600 -0.151 0.000 2.108 72 M HA -0.231 4.252 4.480 0.005 0.000 0.261 72 M C 2.491 178.600 176.300 -0.319 0.000 1.066 72 M CA 1.861 57.046 55.300 -0.192 0.000 1.107 72 M CB -0.438 32.097 32.600 -0.109 0.000 1.356 72 M HN 0.125 nan 8.290 nan 0.000 0.406 73 R N -1.090 119.219 120.500 -0.318 0.000 2.096 73 R HA -0.179 4.164 4.340 0.005 0.000 0.235 73 R C 2.150 178.381 176.300 -0.114 0.000 1.127 73 R CA 1.650 57.575 56.100 -0.292 0.000 0.968 73 R CB -0.522 29.683 30.300 -0.158 0.000 0.861 73 R HN 0.474 nan 8.270 nan 0.000 0.440 74 Y N 1.313 121.482 120.300 -0.218 0.000 2.114 74 Y HA -0.227 4.325 4.550 0.003 0.000 0.284 74 Y C 2.117 177.924 175.900 -0.155 0.000 1.143 74 Y CA 1.521 59.505 58.100 -0.192 0.000 1.135 74 Y CB -0.099 38.191 38.460 -0.282 0.000 0.980 74 Y HN -0.104 nan 8.280 nan 0.000 0.499 75 I N 0.603 120.991 120.570 -0.303 0.000 2.163 75 I HA -0.378 3.795 4.170 0.005 0.000 0.243 75 I C 2.693 178.751 176.117 -0.099 0.000 1.085 75 I CA 1.463 62.608 61.300 -0.258 0.000 1.347 75 I CB -0.707 37.186 38.000 -0.178 0.000 1.044 75 I HN 0.357 nan 8.210 nan 0.000 0.408 76 A N -0.172 122.581 122.820 -0.110 0.000 1.969 76 A HA -0.246 4.077 4.320 0.005 0.000 0.218 76 A C 2.079 179.665 177.584 0.004 0.000 1.169 76 A CA 1.906 53.927 52.037 -0.028 0.000 0.635 76 A CB -0.554 18.404 19.000 -0.070 0.000 0.810 76 A HN 0.397 nan 8.150 nan 0.000 0.445 77 D N -0.128 120.237 120.400 -0.057 0.000 2.117 77 D HA -0.123 4.520 4.640 0.005 0.000 0.197 77 D C 1.830 178.091 176.300 -0.064 0.000 0.987 77 D CA 1.250 55.228 54.000 -0.036 0.000 0.829 77 D CB -0.147 40.646 40.800 -0.012 0.000 0.961 77 D HN 0.429 nan 8.370 nan 0.000 0.460 78 K N -0.709 119.596 120.400 -0.159 0.000 2.211 78 K HA -0.106 4.217 4.320 0.005 0.000 0.204 78 K C 1.534 177.990 176.600 -0.240 0.000 1.047 78 K CA 0.875 57.027 56.287 -0.226 0.000 0.935 78 K CB -0.013 32.275 32.500 -0.353 0.000 0.728 78 K HN 0.396 nan 8.250 nan 0.000 0.452 79 H N -1.096 117.924 119.070 -0.083 0.000 2.520 79 H HA 0.139 4.698 4.556 0.006 0.000 0.284 79 H C 0.630 175.951 175.328 -0.012 0.000 1.037 79 H CA 0.466 56.491 56.048 -0.038 0.000 1.168 79 H CB 0.805 30.555 29.762 -0.020 0.000 1.497 79 H HN 0.360 nan 8.280 nan 0.000 0.547 80 G N 1.895 110.731 108.800 0.060 0.000 2.273 80 G HA2 -0.304 3.659 3.960 0.005 0.000 0.280 80 G HA3 -0.304 3.659 3.960 0.005 0.000 0.280 80 G C 0.720 175.662 174.900 0.069 0.000 1.047 80 G CA 0.488 45.616 45.100 0.048 0.000 0.869 80 G HN 0.396 nan 8.290 nan 0.000 0.502 81 M N -0.821 118.830 119.600 0.084 0.000 2.356 81 M HA 0.400 4.883 4.480 0.005 0.000 0.262 81 M C 1.943 178.304 176.300 0.103 0.000 1.097 81 M CA 0.165 55.523 55.300 0.096 0.000 0.991 81 M CB 0.359 33.029 32.600 0.117 0.000 1.450 81 M HN 0.263 nan 8.290 nan 0.000 0.495 82 L N -0.045 121.228 121.223 0.084 0.000 2.554 82 L HA 0.380 4.723 4.340 0.005 0.000 0.225 82 L C 0.642 177.560 176.870 0.081 0.000 1.104 82 L CA -0.109 54.788 54.840 0.095 0.000 0.866 82 L CB 0.190 42.290 42.059 0.068 0.000 1.047 82 L HN 0.441 nan 8.230 nan 0.000 0.468 83 G N -1.078 107.760 108.800 0.064 0.000 2.528 83 G HA2 -0.126 3.837 3.960 0.005 0.000 0.681 83 G HA3 -0.126 3.837 3.960 0.005 0.000 0.681 83 G C -0.001 174.923 174.900 0.041 0.000 1.340 83 G CA -0.322 44.809 45.100 0.052 0.000 0.855 83 G HN -0.102 nan 8.290 nan 0.000 0.649 84 S N -0.707 115.014 115.700 0.035 0.000 2.503 84 S HA 0.342 4.815 4.470 0.005 0.000 0.215 84 S C 1.307 175.922 174.600 0.025 0.000 1.003 84 S CA 1.324 59.541 58.200 0.028 0.000 0.910 84 S CB 0.353 63.569 63.200 0.026 0.000 0.790 84 S HN 1.682 nan 8.310 nan 0.000 0.514 85 T N -1.125 113.445 114.554 0.026 0.000 2.916 85 T HA 0.474 4.827 4.350 0.005 0.000 0.292 85 T C -2.701 172.014 174.700 0.024 0.000 1.064 85 T CA -2.022 60.091 62.100 0.023 0.000 1.011 85 T CB 1.654 70.534 68.868 0.020 0.000 1.152 85 T HN -0.304 nan 8.240 nan 0.000 0.510 86 P HA -0.128 nan 4.420 nan 0.000 0.215 86 P C 1.552 178.866 177.300 0.022 0.000 1.153 86 P CA 1.123 64.235 63.100 0.021 0.000 0.853 86 P CB 0.106 31.816 31.700 0.016 0.000 0.788 87 E N 0.256 120.469 120.200 0.021 0.000 2.107 87 E HA -0.179 4.174 4.350 0.005 0.000 0.191 87 E C 1.853 178.471 176.600 0.029 0.000 0.982 87 E CA 1.134 57.547 56.400 0.021 0.000 0.809 87 E CB -1.037 28.674 29.700 0.018 0.000 0.756 87 E HN 0.375 nan 8.360 nan 0.000 0.459 88 E N 0.988 121.208 120.200 0.032 0.000 2.051 88 E HA -0.114 4.239 4.350 0.005 0.000 0.192 88 E C 2.323 178.952 176.600 0.048 0.000 0.991 88 E CA 0.912 57.337 56.400 0.041 0.000 0.799 88 E CB -0.020 29.703 29.700 0.039 0.000 0.748 88 E HN 0.202 nan 8.360 nan 0.000 0.449 89 R N 0.171 120.698 120.500 0.045 0.000 2.081 89 R HA -0.115 4.228 4.340 0.005 0.000 0.235 89 R C 2.358 178.688 176.300 0.049 0.000 1.131 89 R CA 1.090 57.221 56.100 0.051 0.000 0.960 89 R CB -0.291 30.036 30.300 0.044 0.000 0.856 89 R HN 0.104 nan 8.270 nan 0.000 0.436 90 A N 1.308 124.150 122.820 0.036 0.000 1.902 90 A HA -0.172 4.151 4.320 0.005 0.000 0.217 90 A C 2.110 179.709 177.584 0.025 0.000 1.181 90 A CA 1.215 53.269 52.037 0.027 0.000 0.623 90 A CB -0.354 18.656 19.000 0.018 0.000 0.818 90 A HN 0.221 nan 8.150 nan 0.000 0.443 91 R N -0.573 119.946 120.500 0.032 0.000 2.081 91 R HA -0.047 4.296 4.340 0.005 0.000 0.235 91 R C 1.975 178.301 176.300 0.044 0.000 1.131 91 R CA 1.591 57.712 56.100 0.035 0.000 0.960 91 R CB -0.504 29.833 30.300 0.061 0.000 0.856 91 R HN 0.571 nan 8.270 nan 0.000 0.436 92 I N 0.305 120.912 120.570 0.062 0.000 2.286 92 I HA -0.271 3.902 4.170 0.005 0.000 0.248 92 I C 2.122 178.276 176.117 0.062 0.000 1.115 92 I CA 1.171 62.512 61.300 0.068 0.000 1.392 92 I CB -0.179 37.877 38.000 0.094 0.000 1.065 92 I HN 0.095 nan 8.210 nan 0.000 0.418 93 S N 0.392 116.129 115.700 0.062 0.000 2.383 93 S HA -0.187 4.286 4.470 0.005 0.000 0.227 93 S C 1.971 176.588 174.600 0.027 0.000 1.026 93 S CA 1.385 59.620 58.200 0.059 0.000 0.981 93 S CB -0.239 62.990 63.200 0.048 0.000 0.818 93 S HN 0.439 nan 8.310 nan 0.000 0.472 94 M N 1.140 120.737 119.600 -0.004 0.000 2.086 94 M HA -0.089 4.394 4.480 0.005 0.000 0.261 94 M C 1.783 178.036 176.300 -0.078 0.000 1.067 94 M CA 1.686 56.953 55.300 -0.054 0.000 1.116 94 M CB -0.338 32.208 32.600 -0.091 0.000 1.348 94 M HN 0.240 nan 8.290 nan 0.000 0.407 95 I N 0.336 120.863 120.570 -0.071 0.000 2.208 95 I HA -0.309 3.864 4.170 0.005 0.000 0.245 95 I C 2.515 178.688 176.117 0.093 0.000 1.097 95 I CA 1.839 63.121 61.300 -0.031 0.000 1.363 95 I CB -0.765 37.268 38.000 0.056 0.000 1.051 95 I HN 0.495 nan 8.210 nan 0.000 0.413 96 E N 1.244 121.474 120.200 0.050 0.000 2.058 96 E HA -0.228 4.125 4.350 0.005 0.000 0.194 96 E C 2.300 178.951 176.600 0.084 0.000 0.997 96 E CA 1.614 58.053 56.400 0.064 0.000 0.801 96 E CB -0.288 29.471 29.700 0.099 0.000 0.746 96 E HN 0.516 nan 8.360 nan 0.000 0.450 97 G N 0.608 109.445 108.800 0.061 0.000 2.421 97 G HA2 -0.255 3.708 3.960 0.005 0.000 0.216 97 G HA3 -0.255 3.708 3.960 0.005 0.000 0.216 97 G C 1.688 176.633 174.900 0.076 0.000 1.171 97 G CA 1.067 46.200 45.100 0.053 0.000 0.775 97 G HN 0.436 nan 8.290 nan 0.000 0.543 98 A N 1.188 124.053 122.820 0.075 0.000 1.940 98 A HA 0.213 4.536 4.320 0.005 0.000 0.219 98 A C 2.808 180.629 177.584 0.395 0.000 1.176 98 A CA 2.324 54.451 52.037 0.149 0.000 0.631 98 A CB -0.769 18.195 19.000 -0.059 0.000 0.814 98 A HN 0.817 nan 8.150 nan 0.000 0.446 99 A N -1.199 121.838 122.820 0.361 0.000 1.902 99 A HA -0.121 4.202 4.320 0.005 0.000 0.217 99 A C 2.147 179.786 177.584 0.092 0.000 1.181 99 A CA 2.250 54.378 52.037 0.152 0.000 0.623 99 A CB -0.462 18.559 19.000 0.034 0.000 0.818 99 A HN 0.524 nan 8.150 nan 0.000 0.443 100 M N 0.246 119.907 119.600 0.101 0.000 2.132 100 M HA -0.102 4.381 4.480 0.005 0.000 0.263 100 M C 1.102 177.458 176.300 0.093 0.000 1.065 100 M CA 1.870 57.218 55.300 0.080 0.000 1.122 100 M CB -0.726 31.915 32.600 0.068 0.000 1.365 100 M HN 0.361 nan 8.290 nan 0.000 0.411 101 D N -0.139 120.329 120.400 0.114 0.000 2.123 101 D HA -0.169 4.474 4.640 0.005 0.000 0.196 101 D C 1.981 178.377 176.300 0.160 0.000 0.992 101 D CA 1.235 55.310 54.000 0.124 0.000 0.833 101 D CB -0.504 40.368 40.800 0.120 0.000 0.954 101 D HN 0.344 nan 8.370 nan 0.000 0.455 102 L N 0.580 121.912 121.223 0.182 0.000 2.046 102 L HA -0.104 4.239 4.340 0.005 0.000 0.208 102 L C 2.218 179.173 176.870 0.143 0.000 1.077 102 L CA 1.590 56.528 54.840 0.162 0.000 0.747 102 L CB -0.339 41.742 42.059 0.038 0.000 0.896 102 L HN -0.179 nan 8.230 nan 0.000 0.432 103 R N -1.110 119.451 120.500 0.102 0.000 2.073 103 R HA -0.064 4.279 4.340 0.005 0.000 0.229 103 R C 2.011 178.418 176.300 0.178 0.000 1.120 103 R CA 1.628 57.804 56.100 0.126 0.000 0.967 103 R CB -0.353 29.993 30.300 0.077 0.000 0.862 103 R HN 0.251 nan 8.270 nan 0.000 0.436 104 M N -0.499 119.176 119.600 0.126 0.000 2.319 104 M HA 0.111 4.594 4.480 0.005 0.000 0.265 104 M C 2.068 178.421 176.300 0.088 0.000 1.068 104 M CA 1.502 56.855 55.300 0.089 0.000 1.118 104 M CB -1.249 31.384 32.600 0.054 0.000 1.395 104 M HN 0.374 nan 8.290 nan 0.000 0.435 105 G N -0.898 107.987 108.800 0.143 0.000 2.432 105 G HA2 -0.250 3.713 3.960 0.005 0.000 0.219 105 G HA3 -0.250 3.713 3.960 0.005 0.000 0.219 105 G C 1.434 176.318 174.900 -0.027 0.000 1.135 105 G CA 0.291 45.474 45.100 0.139 0.000 0.767 105 G HN 0.396 nan 8.290 nan 0.000 0.550 106 F N 0.924 120.840 119.950 -0.056 0.000 2.259 106 F HA 0.070 4.600 4.527 0.005 0.000 0.298 106 F C 2.559 178.326 175.800 -0.054 0.000 1.088 106 F CA 0.607 58.536 58.000 -0.117 0.000 1.358 106 F CB -0.051 38.996 39.000 0.079 0.000 1.040 106 F HN -0.002 nan 8.300 nan 0.000 0.505 107 V N 0.466 120.391 119.914 0.019 0.000 2.270 107 V HA -0.277 3.846 4.120 0.005 0.000 0.245 107 V C 2.562 178.655 176.094 -0.001 0.000 1.043 107 V CA 2.211 64.528 62.300 0.030 0.000 1.014 107 V CB -0.649 31.177 31.823 0.006 0.000 0.645 107 V HN 0.209 nan 8.190 nan 0.000 0.447 108 R N -0.627 119.837 120.500 -0.061 0.000 2.139 108 R HA -0.158 4.185 4.340 0.005 0.000 0.243 108 R C 2.212 178.465 176.300 -0.077 0.000 1.145 108 R CA 1.686 57.752 56.100 -0.057 0.000 0.976 108 R CB -0.418 29.855 30.300 -0.046 0.000 0.866 108 R HN 0.410 nan 8.270 nan 0.000 0.449 109 V N -0.940 118.844 119.914 -0.218 0.000 2.649 109 V HA -0.173 3.950 4.120 0.005 0.000 0.248 109 V C 1.744 177.815 176.094 -0.040 0.000 1.054 109 V CA 1.508 63.689 62.300 -0.199 0.000 1.073 109 V CB 0.134 31.655 31.823 -0.502 0.000 0.699 109 V HN 0.558 nan 8.190 nan 0.000 0.463 110 C N -0.548 118.631 119.300 -0.202 0.000 2.464 110 C HA 0.030 4.493 4.460 0.005 0.000 0.278 110 C C 2.193 177.044 174.990 -0.230 0.000 1.375 110 C CA 0.453 59.303 59.018 -0.280 0.000 1.761 110 C CB -1.177 26.240 27.740 -0.539 0.000 1.944 110 C HN 0.703 nan 8.230 nan 0.000 0.509 111 Y N -0.357 119.854 120.300 -0.148 0.000 2.462 111 Y HA 0.185 4.738 4.550 0.005 0.000 0.261 111 Y C 1.198 177.072 175.900 -0.043 0.000 1.146 111 Y CA -0.131 57.909 58.100 -0.099 0.000 1.283 111 Y CB -0.207 38.195 38.460 -0.096 0.000 1.090 111 Y HN 0.217 nan 8.280 nan 0.000 0.526 112 N N 2.257 121.025 118.700 0.114 0.000 2.440 112 N HA -0.040 4.703 4.740 0.005 0.000 0.265 112 N C -1.878 173.689 175.510 0.094 0.000 1.239 112 N CA -0.718 52.388 53.050 0.094 0.000 0.909 112 N CB 1.126 39.663 38.487 0.083 0.000 1.066 112 N HN 0.052 nan 8.380 nan 0.000 0.474 113 P HA -0.136 nan 4.420 nan 0.000 0.217 113 P C -0.377 176.967 177.300 0.074 0.000 1.148 113 P CA 1.691 64.827 63.100 0.060 0.000 0.834 113 P CB 0.275 32.002 31.700 0.045 0.000 0.783 114 K N -1.715 118.731 120.400 0.076 0.000 2.847 114 K HA 0.160 4.483 4.320 0.005 0.000 0.213 114 K C 0.533 177.183 176.600 0.084 0.000 1.174 114 K CA -0.434 55.895 56.287 0.070 0.000 1.095 114 K CB -0.548 31.972 32.500 0.034 0.000 1.581 114 K HN -0.077 nan 8.250 nan 0.000 0.514 115 F N 2.007 121.950 119.950 -0.012 0.000 2.025 115 F HA -0.245 4.285 4.527 0.005 0.000 0.297 115 F C 1.757 177.542 175.800 -0.026 0.000 1.132 115 F CA 1.825 59.808 58.000 -0.028 0.000 1.191 115 F CB 0.314 39.303 39.000 -0.018 0.000 0.963 115 F HN 0.299 nan 8.300 nan 0.000 0.481 116 E N 0.277 120.347 120.200 -0.217 0.000 2.331 116 E HA -0.250 4.103 4.350 0.005 0.000 0.199 116 E C 2.044 178.493 176.600 -0.252 0.000 1.008 116 E CA 1.336 57.536 56.400 -0.332 0.000 0.843 116 E CB -0.401 29.269 29.700 -0.049 0.000 0.761 116 E HN 0.689 nan 8.360 nan 0.000 0.507 117 E N 0.053 120.155 120.200 -0.162 0.000 2.086 117 E HA -0.095 4.258 4.350 0.005 0.000 0.190 117 E C 2.016 178.548 176.600 -0.115 0.000 0.975 117 E CA 0.909 57.248 56.400 -0.102 0.000 0.813 117 E CB 0.395 30.068 29.700 -0.044 0.000 0.768 117 E HN 0.171 nan 8.360 nan 0.000 0.457 118 V N -0.496 119.336 119.914 -0.137 0.000 3.506 118 V HA 0.030 4.153 4.120 0.005 0.000 0.263 118 V C 1.958 177.983 176.094 -0.114 0.000 1.203 118 V CA 1.094 63.339 62.300 -0.092 0.000 1.133 118 V CB -0.317 31.479 31.823 -0.044 0.000 0.802 118 V HN 0.179 nan 8.190 nan 0.000 0.459 119 K N 1.761 121.991 120.400 -0.283 0.000 2.283 119 K HA 0.065 4.388 4.320 0.005 0.000 0.202 119 K C 2.020 178.566 176.600 -0.090 0.000 1.048 119 K CA 1.640 57.769 56.287 -0.263 0.000 0.948 119 K CB -0.749 31.336 32.500 -0.691 0.000 0.742 119 K HN 0.413 nan 8.250 nan 0.000 0.458 120 G N 1.642 110.382 108.800 -0.100 0.000 2.421 120 G HA2 -0.233 3.730 3.960 0.005 0.000 0.216 120 G HA3 -0.233 3.730 3.960 0.005 0.000 0.216 120 G C 1.079 175.973 174.900 -0.009 0.000 1.171 120 G CA 1.040 46.109 45.100 -0.051 0.000 0.775 120 G HN 0.345 nan 8.290 nan 0.000 0.543 121 D N -0.810 119.598 120.400 0.013 0.000 2.183 121 D HA -0.063 4.580 4.640 0.005 0.000 0.203 121 D C 1.929 178.277 176.300 0.080 0.000 0.969 121 D CA 0.585 54.607 54.000 0.037 0.000 0.842 121 D CB -0.110 40.714 40.800 0.040 0.000 0.957 121 D HN 0.372 nan 8.370 nan 0.000 0.484 122 Y N 1.634 121.924 120.300 -0.016 0.000 2.133 122 Y HA -0.160 4.392 4.550 0.005 0.000 0.287 122 Y C 2.036 177.953 175.900 0.029 0.000 1.134 122 Y CA 0.944 59.054 58.100 0.016 0.000 1.133 122 Y CB -0.430 38.044 38.460 0.023 0.000 0.987 122 Y HN -0.188 nan 8.280 nan 0.000 0.502 123 L N 1.178 122.359 121.223 -0.070 0.000 2.187 123 L HA -0.200 4.143 4.340 0.005 0.000 0.213 123 L C 2.438 179.246 176.870 -0.104 0.000 1.100 123 L CA 1.657 56.419 54.840 -0.129 0.000 0.765 123 L CB -1.217 40.826 42.059 -0.026 0.000 0.904 123 L HN 0.266 nan 8.230 nan 0.000 0.437 124 K N -0.543 119.820 120.400 -0.060 0.000 2.057 124 K HA -0.214 4.109 4.320 0.005 0.000 0.206 124 K C 2.006 178.578 176.600 -0.046 0.000 1.050 124 K CA 1.332 57.597 56.287 -0.036 0.000 0.935 124 K CB 0.164 32.656 32.500 -0.014 0.000 0.715 124 K HN 0.081 nan 8.250 nan 0.000 0.439 125 E N 0.553 120.711 120.200 -0.069 0.000 2.299 125 E HA -0.072 4.281 4.350 0.005 0.000 0.193 125 E C 1.684 178.221 176.600 -0.104 0.000 0.998 125 E CA 0.204 56.569 56.400 -0.060 0.000 0.851 125 E CB -0.093 29.595 29.700 -0.019 0.000 0.795 125 E HN 0.195 nan 8.360 nan 0.000 0.492 126 L N 0.891 121.983 121.223 -0.219 0.000 2.051 126 L HA -0.136 4.207 4.340 0.005 0.000 0.214 126 L C -1.045 175.775 176.870 -0.082 0.000 1.076 126 L CA 2.004 56.701 54.840 -0.238 0.000 0.758 126 L CB -1.030 40.826 42.059 -0.339 0.000 0.890 126 L HN 0.178 nan 8.230 nan 0.000 0.433 127 P HA -0.100 nan 4.420 nan 0.000 0.216 127 P C 1.698 179.037 177.300 0.065 0.000 1.153 127 P CA 1.580 64.748 63.100 0.113 0.000 0.848 127 P CB -0.118 31.674 31.700 0.153 0.000 0.787 128 T N -1.039 113.532 114.554 0.029 0.000 2.759 128 T HA -0.121 4.232 4.350 0.005 0.000 0.269 128 T C 1.663 176.345 174.700 -0.029 0.000 1.042 128 T CA 1.951 64.058 62.100 0.012 0.000 1.140 128 T CB -1.028 67.843 68.868 0.005 0.000 0.864 128 T HN 0.204 nan 8.240 nan 0.000 0.455 129 T N 2.206 116.742 114.554 -0.029 0.000 2.770 129 T HA 0.091 4.444 4.350 0.005 0.000 0.263 129 T C 1.996 176.706 174.700 0.017 0.000 1.039 129 T CA 0.794 62.899 62.100 0.007 0.000 1.142 129 T CB -0.401 68.504 68.868 0.060 0.000 0.868 129 T HN 0.255 nan 8.240 nan 0.000 0.435 130 L N 0.925 122.078 121.223 -0.117 0.000 2.012 130 L HA -0.131 4.212 4.340 0.005 0.000 0.210 130 L C 2.738 179.239 176.870 -0.615 0.000 1.073 130 L CA 1.472 56.090 54.840 -0.370 0.000 0.748 130 L CB -0.570 41.112 42.059 -0.628 0.000 0.891 130 L HN 0.206 nan 8.230 nan 0.000 0.431 131 K N 0.214 120.258 120.400 -0.594 0.000 2.113 131 K HA -0.264 4.059 4.320 0.005 0.000 0.208 131 K C 2.222 178.754 176.600 -0.114 0.000 1.047 131 K CA 1.770 57.904 56.287 -0.256 0.000 0.928 131 K CB -0.092 32.462 32.500 0.091 0.000 0.716 131 K HN 0.248 nan 8.250 nan 0.000 0.446 132 M N -0.685 118.840 119.600 -0.126 0.000 2.099 132 M HA -0.164 4.319 4.480 0.005 0.000 0.262 132 M C 1.544 177.739 176.300 -0.176 0.000 1.067 132 M CA 1.713 56.913 55.300 -0.167 0.000 1.124 132 M CB -0.253 32.189 32.600 -0.265 0.000 1.353 132 M HN 0.236 nan 8.290 nan 0.000 0.410 133 W N -0.051 121.176 121.300 -0.122 0.000 2.358 133 W HA -0.166 4.497 4.660 0.004 0.000 0.303 133 W C 2.981 179.463 176.519 -0.062 0.000 1.208 133 W CA 1.460 58.756 57.345 -0.082 0.000 1.274 133 W CB -0.677 28.689 29.460 -0.157 0.000 1.138 133 W HN 0.292 nan 8.180 nan 0.000 0.515 134 S N 0.483 116.231 115.700 0.080 0.000 2.359 134 S HA -0.227 4.246 4.470 0.005 0.000 0.224 134 S C 1.774 176.418 174.600 0.074 0.000 1.035 134 S CA 1.918 60.155 58.200 0.061 0.000 1.018 134 S CB -0.545 62.696 63.200 0.068 0.000 0.876 134 S HN 0.207 nan 8.310 nan 0.000 0.448 135 N N 0.589 119.325 118.700 0.061 0.000 2.149 135 N HA -0.075 4.668 4.740 0.005 0.000 0.188 135 N C 1.383 176.922 175.510 0.049 0.000 1.019 135 N CA 1.261 54.340 53.050 0.048 0.000 0.857 135 N CB -0.743 37.764 38.487 0.033 0.000 0.997 135 N HN 0.546 nan 8.380 nan 0.000 0.426 136 F N 1.422 121.324 119.950 -0.080 0.000 2.186 136 F HA 0.026 4.555 4.527 0.005 0.000 0.299 136 F C 2.099 177.877 175.800 -0.036 0.000 1.090 136 F CA 0.734 58.678 58.000 -0.094 0.000 1.307 136 F CB -0.320 38.563 39.000 -0.196 0.000 1.019 136 F HN -0.020 nan 8.300 nan 0.000 0.489 137 L N -0.277 120.873 121.223 -0.122 0.000 2.056 137 L HA 0.019 4.362 4.340 0.005 0.000 0.207 137 L C 1.981 178.736 176.870 -0.192 0.000 1.078 137 L CA 1.426 56.146 54.840 -0.200 0.000 0.749 137 L CB -1.281 40.742 42.059 -0.059 0.000 0.901 137 L HN 0.501 nan 8.230 nan 0.000 0.433 138 G N 0.014 108.752 108.800 -0.104 0.000 2.622 138 G HA2 -0.398 3.566 3.960 0.005 0.000 0.307 138 G HA3 -0.398 3.566 3.960 0.005 0.000 0.307 138 G C 0.380 175.249 174.900 -0.052 0.000 1.226 138 G CA 0.492 45.548 45.100 -0.074 0.000 0.997 138 G HN 0.409 nan 8.290 nan 0.000 0.551 139 D N 1.282 121.643 120.400 -0.065 0.000 2.369 139 D HA 0.168 4.811 4.640 0.005 0.000 0.211 139 D C 1.500 177.755 176.300 -0.076 0.000 1.077 139 D CA 0.014 53.985 54.000 -0.049 0.000 0.842 139 D CB 0.199 40.969 40.800 -0.049 0.000 0.947 139 D HN 0.297 nan 8.370 nan 0.000 0.509 140 R N -0.017 120.419 120.500 -0.107 0.000 2.698 140 R HA 0.073 4.416 4.340 0.005 0.000 0.266 140 R C 1.330 177.594 176.300 -0.060 0.000 1.026 140 R CA 0.338 56.360 56.100 -0.130 0.000 1.102 140 R CB 0.336 30.561 30.300 -0.126 0.000 0.978 140 R HN 0.257 nan 8.270 nan 0.000 0.436 141 H N 0.359 119.326 119.070 -0.171 0.000 2.389 141 H HA -0.046 4.513 4.556 0.005 0.000 0.299 141 H C -0.117 174.871 175.328 -0.567 0.000 1.081 141 H CA 0.773 56.572 56.048 -0.414 0.000 1.345 141 H CB 0.261 29.681 29.762 -0.570 0.000 1.393 141 H HN 0.428 nan 8.280 nan 0.000 0.520 142 Y N -1.867 118.540 120.300 0.178 0.000 2.665 142 Y HA 0.088 4.642 4.550 0.006 0.000 0.336 142 Y C 0.289 176.208 175.900 0.031 0.000 1.085 142 Y CA -1.165 57.028 58.100 0.155 0.000 1.096 142 Y CB 0.944 39.455 38.460 0.085 0.000 1.301 142 Y HN -0.223 nan 8.280 nan 0.000 0.493 143 L N 0.542 121.892 121.223 0.210 0.000 2.131 143 L HA -0.103 4.241 4.340 0.005 0.000 0.210 143 L C 1.911 178.834 176.870 0.088 0.000 1.092 143 L CA 2.348 57.263 54.840 0.125 0.000 0.759 143 L CB -1.362 40.830 42.059 0.221 0.000 0.903 143 L HN 0.910 nan 8.230 nan 0.000 0.435 144 T N -4.531 110.082 114.554 0.098 0.000 3.085 144 T HA 0.584 4.937 4.350 0.005 0.000 0.264 144 T C 0.781 175.509 174.700 0.048 0.000 1.019 144 T CA 0.306 62.448 62.100 0.070 0.000 0.910 144 T CB 0.750 69.657 68.868 0.066 0.000 1.059 144 T HN 0.394 nan 8.240 nan 0.000 0.542 145 G N 1.649 110.488 108.800 0.064 0.000 2.286 145 G HA2 0.097 4.060 3.960 0.005 0.000 0.118 145 G HA3 0.097 4.060 3.960 0.005 0.000 0.118 145 G C 0.599 175.581 174.900 0.136 0.000 1.267 145 G CA 0.242 45.373 45.100 0.052 0.000 1.171 145 G HN 0.736 nan 8.290 nan 0.000 0.465 146 S N -0.523 115.260 115.700 0.138 0.000 2.517 146 S HA 0.502 4.975 4.470 0.005 0.000 0.214 146 S C 0.875 175.686 174.600 0.353 0.000 0.991 146 S CA 1.146 59.486 58.200 0.233 0.000 0.906 146 S CB 0.355 63.617 63.200 0.105 0.000 0.789 146 S HN 0.881 nan 8.310 nan 0.000 0.513 147 S N 1.680 117.486 115.700 0.177 0.000 2.617 147 S HA 0.599 5.072 4.470 0.005 0.000 0.283 147 S C -0.103 174.324 174.600 -0.288 0.000 1.189 147 S CA -0.707 57.496 58.200 0.004 0.000 1.036 147 S CB 1.673 64.886 63.200 0.021 0.000 1.014 147 S HN 0.242 nan 8.310 nan 0.000 0.522 148 V N 2.397 121.947 119.914 -0.606 0.000 2.686 148 V HA 0.437 4.560 4.120 0.005 0.000 0.295 148 V C 0.533 176.346 176.094 -0.468 0.000 1.055 148 V CA -0.086 61.660 62.300 -0.924 0.000 1.050 148 V CB 1.337 32.421 31.823 -1.231 0.000 0.984 148 V HN 0.866 nan 8.190 nan 0.000 0.482 149 S N 1.556 116.996 115.700 -0.433 0.000 2.638 149 S HA 0.368 4.841 4.470 0.005 0.000 0.302 149 S C 1.068 175.541 174.600 -0.211 0.000 1.096 149 S CA -0.523 57.559 58.200 -0.196 0.000 0.953 149 S CB 1.268 64.394 63.200 -0.124 0.000 1.107 149 S HN 0.970 nan 8.310 nan 0.000 0.503 150 H N 2.169 121.231 119.070 -0.013 0.000 2.421 150 H HA -0.024 4.536 4.556 0.006 0.000 0.298 150 H C 1.754 177.134 175.328 0.086 0.000 1.087 150 H CA 1.817 57.940 56.048 0.124 0.000 1.330 150 H CB -0.757 29.066 29.762 0.101 0.000 1.388 150 H HN 0.322 nan 8.280 nan 0.000 0.526 151 V N 2.307 121.858 119.914 -0.606 0.000 2.392 151 V HA -0.239 3.884 4.120 0.005 0.000 0.249 151 V C 2.088 178.106 176.094 -0.126 0.000 1.059 151 V CA 2.170 64.247 62.300 -0.371 0.000 1.051 151 V CB -0.371 31.246 31.823 -0.344 0.000 0.658 151 V HN 0.450 nan 8.190 nan 0.000 0.455 152 D N -0.476 119.830 120.400 -0.157 0.000 2.144 152 D HA -0.140 4.503 4.640 0.005 0.000 0.200 152 D C 2.005 178.329 176.300 0.039 0.000 0.978 152 D CA 1.289 55.281 54.000 -0.013 0.000 0.833 152 D CB -0.151 40.546 40.800 -0.172 0.000 0.961 152 D HN 0.466 nan 8.370 nan 0.000 0.470 153 F N 0.846 120.844 119.950 0.081 0.000 2.234 153 F HA -0.004 4.525 4.527 0.004 0.000 0.299 153 F C 2.549 178.436 175.800 0.145 0.000 1.087 153 F CA 0.566 58.629 58.000 0.105 0.000 1.340 153 F CB -0.620 38.392 39.000 0.020 0.000 1.031 153 F HN -0.125 nan 8.300 nan 0.000 0.500 154 M N -0.616 119.119 119.600 0.224 0.000 2.067 154 M HA -0.189 4.294 4.480 0.005 0.000 0.260 154 M C 2.211 178.533 176.300 0.036 0.000 1.069 154 M CA 1.440 56.808 55.300 0.113 0.000 1.117 154 M CB -0.701 31.932 32.600 0.054 0.000 1.334 154 M HN -0.044 nan 8.290 nan 0.000 0.407 155 V N -0.684 119.210 119.914 -0.033 0.000 2.358 155 V HA -0.279 3.844 4.120 0.005 0.000 0.246 155 V C 2.120 178.219 176.094 0.008 0.000 1.047 155 V CA 1.850 64.017 62.300 -0.221 0.000 1.035 155 V CB -0.956 30.558 31.823 -0.515 0.000 0.658 155 V HN 0.446 nan 8.190 nan 0.000 0.452 156 Y N 1.763 122.191 120.300 0.214 0.000 2.081 156 Y HA -0.352 4.201 4.550 0.005 0.000 0.280 156 Y C 2.640 178.612 175.900 0.119 0.000 1.163 156 Y CA 2.547 60.797 58.100 0.250 0.000 1.135 156 Y CB -0.242 38.315 38.460 0.162 0.000 0.970 156 Y HN 0.333 nan 8.280 nan 0.000 0.498 157 E N 0.706 120.932 120.200 0.043 0.000 2.085 157 E HA -0.206 4.147 4.350 0.005 0.000 0.194 157 E C 2.182 178.685 176.600 -0.160 0.000 0.994 157 E CA 1.648 58.010 56.400 -0.064 0.000 0.801 157 E CB -0.672 29.095 29.700 0.112 0.000 0.743 157 E HN 0.547 nan 8.360 nan 0.000 0.453 158 A N 0.382 123.121 122.820 -0.135 0.000 1.902 158 A HA -0.117 4.206 4.320 0.005 0.000 0.217 158 A C 2.344 179.778 177.584 -0.249 0.000 1.181 158 A CA 1.468 53.402 52.037 -0.171 0.000 0.623 158 A CB -0.695 18.212 19.000 -0.156 0.000 0.818 158 A HN 0.345 nan 8.150 nan 0.000 0.443 159 L N -0.871 120.200 121.223 -0.253 0.000 2.027 159 L HA -0.174 4.169 4.340 0.005 0.000 0.206 159 L C 2.398 179.126 176.870 -0.237 0.000 1.074 159 L CA 1.734 56.438 54.840 -0.227 0.000 0.745 159 L CB -0.607 41.358 42.059 -0.156 0.000 0.898 159 L HN 0.369 nan 8.230 nan 0.000 0.433 160 D N -0.684 119.507 120.400 -0.349 0.000 2.218 160 D HA -0.173 4.470 4.640 0.005 0.000 0.204 160 D C 2.164 178.452 176.300 -0.021 0.000 0.976 160 D CA 1.024 54.882 54.000 -0.238 0.000 0.853 160 D CB 0.062 40.636 40.800 -0.377 0.000 0.939 160 D HN 0.306 nan 8.370 nan 0.000 0.481 161 C N -0.410 118.811 119.300 -0.133 0.000 2.476 161 C HA 0.069 4.532 4.460 0.005 0.000 0.278 161 C C 2.747 177.510 174.990 -0.379 0.000 1.274 161 C CA -0.030 58.882 59.018 -0.177 0.000 1.713 161 C CB -0.944 26.573 27.740 -0.371 0.000 2.039 161 C HN 0.402 nan 8.230 nan 0.000 0.484 162 I N 1.864 122.108 120.570 -0.542 0.000 2.361 162 I HA -0.204 3.969 4.170 0.005 0.000 0.251 162 I C 2.532 178.637 176.117 -0.020 0.000 1.133 162 I CA 1.445 62.477 61.300 -0.446 0.000 1.413 162 I CB -0.289 37.568 38.000 -0.239 0.000 1.073 162 I HN 0.425 nan 8.210 nan 0.000 0.424 163 R N 0.033 120.522 120.500 -0.018 0.000 2.285 163 R HA -0.141 4.202 4.340 0.005 0.000 0.213 163 R C 1.569 177.895 176.300 0.043 0.000 1.068 163 R CA 1.295 57.392 56.100 -0.005 0.000 1.004 163 R CB -1.462 28.782 30.300 -0.094 0.000 0.873 163 R HN 0.325 nan 8.270 nan 0.000 0.467 164 Y N -0.326 120.112 120.300 0.230 0.000 2.439 164 Y HA 0.049 4.602 4.550 0.005 0.000 0.292 164 Y C 1.718 177.991 175.900 0.622 0.000 1.130 164 Y CA 0.628 58.969 58.100 0.401 0.000 1.254 164 Y CB 0.066 38.806 38.460 0.466 0.000 1.000 164 Y HN 0.108 nan 8.280 nan 0.000 0.554 165 L N -0.890 120.754 121.223 0.701 0.000 2.253 165 L HA 0.393 4.736 4.340 0.005 0.000 0.205 165 L C 0.776 177.795 176.870 0.247 0.000 1.078 165 L CA 0.742 55.829 54.840 0.411 0.000 0.805 165 L CB -0.178 42.138 42.059 0.427 0.000 0.963 165 L HN -0.079 nan 8.230 nan 0.000 0.459 166 A N -0.656 122.293 122.820 0.216 0.000 2.763 166 A HA 0.620 4.944 4.320 0.005 0.000 0.325 166 A C -2.096 175.539 177.584 0.086 0.000 1.209 166 A CA -0.849 51.262 52.037 0.123 0.000 0.764 166 A CB 0.273 19.326 19.000 0.089 0.000 1.120 166 A HN 0.138 nan 8.150 nan 0.000 0.463 167 P HA -0.100 nan 4.420 nan 0.000 0.223 167 P C 1.129 178.441 177.300 0.021 0.000 1.151 167 P CA 1.152 64.269 63.100 0.028 0.000 0.787 167 P CB 0.370 32.089 31.700 0.030 0.000 0.788 168 Q N -1.386 118.434 119.800 0.033 0.000 2.384 168 Q HA -0.022 4.321 4.340 0.005 0.000 0.207 168 Q C 1.829 177.857 176.000 0.046 0.000 0.904 168 Q CA 0.319 56.140 55.803 0.029 0.000 0.933 168 Q CB -0.457 28.294 28.738 0.022 0.000 1.077 168 Q HN 0.330 nan 8.270 nan 0.000 0.522 169 C N -0.907 118.431 119.300 0.064 0.000 2.410 169 C HA -0.063 4.400 4.460 0.005 0.000 0.281 169 C C 1.838 176.945 174.990 0.194 0.000 1.318 169 C CA 0.109 59.192 59.018 0.108 0.000 1.776 169 C CB -0.876 26.911 27.740 0.078 0.000 1.942 169 C HN 0.327 nan 8.230 nan 0.000 0.508 170 L N 0.767 122.076 121.223 0.144 0.000 2.509 170 L HA 0.172 4.515 4.340 0.005 0.000 0.222 170 L C 2.500 179.455 176.870 0.142 0.000 1.123 170 L CA 1.274 56.230 54.840 0.194 0.000 0.856 170 L CB -0.819 41.312 42.059 0.121 0.000 0.985 170 L HN 0.258 nan 8.230 nan 0.000 0.456 171 E N -0.146 120.087 120.200 0.055 0.000 2.204 171 E HA -0.149 4.204 4.350 0.005 0.000 0.194 171 E C 1.227 177.768 176.600 -0.098 0.000 0.989 171 E CA 0.816 57.211 56.400 -0.009 0.000 0.824 171 E CB -0.074 29.616 29.700 -0.017 0.000 0.756 171 E HN 0.523 nan 8.360 nan 0.000 0.477 172 D N -0.653 119.610 120.400 -0.229 0.000 2.355 172 D HA -0.039 4.604 4.640 0.005 0.000 0.218 172 D C -0.299 175.536 176.300 -0.776 0.000 1.004 172 D CA 0.387 54.055 54.000 -0.553 0.000 0.880 172 D CB 0.162 40.476 40.800 -0.809 0.000 0.911 172 D HN 0.123 nan 8.370 nan 0.000 0.528 173 F N 0.596 120.557 119.950 0.018 0.000 2.660 173 F HA 0.248 4.778 4.527 0.005 0.000 0.352 173 F C -1.721 174.098 175.800 0.032 0.000 1.257 173 F CA -2.071 55.946 58.000 0.027 0.000 1.200 173 F CB 1.588 40.609 39.000 0.036 0.000 1.473 173 F HN -0.218 nan 8.300 nan 0.000 0.561 174 P HA -0.166 nan 4.420 nan 0.000 0.220 174 P C 1.402 178.768 177.300 0.111 0.000 1.148 174 P CA 1.237 64.393 63.100 0.093 0.000 0.803 174 P CB 0.504 32.232 31.700 0.047 0.000 0.782 175 K N 0.034 120.512 120.400 0.131 0.000 2.057 175 K HA 0.003 4.326 4.320 0.005 0.000 0.206 175 K C 2.308 178.997 176.600 0.149 0.000 1.050 175 K CA 0.861 57.219 56.287 0.118 0.000 0.935 175 K CB -0.978 31.582 32.500 0.100 0.000 0.715 175 K HN 0.277 nan 8.250 nan 0.000 0.439 176 L N 0.853 122.172 121.223 0.161 0.000 2.083 176 L HA -0.147 4.196 4.340 0.005 0.000 0.209 176 L C 2.646 179.647 176.870 0.219 0.000 1.083 176 L CA 1.162 56.102 54.840 0.167 0.000 0.752 176 L CB -0.369 41.751 42.059 0.101 0.000 0.899 176 L HN 0.200 nan 8.230 nan 0.000 0.433 177 K N 0.517 121.018 120.400 0.168 0.000 2.057 177 K HA -0.247 4.076 4.320 0.005 0.000 0.207 177 K C 2.071 178.740 176.600 0.115 0.000 1.049 177 K CA 1.591 57.956 56.287 0.130 0.000 0.931 177 K CB 0.042 32.600 32.500 0.096 0.000 0.714 177 K HN 0.271 nan 8.250 nan 0.000 0.440 178 E N -0.295 119.971 120.200 0.109 0.000 2.150 178 E HA -0.203 4.150 4.350 0.005 0.000 0.193 178 E C 1.813 178.456 176.600 0.072 0.000 0.985 178 E CA 0.835 57.275 56.400 0.067 0.000 0.814 178 E CB -0.185 29.547 29.700 0.053 0.000 0.752 178 E HN 0.382 nan 8.360 nan 0.000 0.466 179 F N 1.686 121.637 119.950 0.001 0.000 2.102 179 F HA -0.158 4.372 4.527 0.005 0.000 0.298 179 F C 2.130 177.970 175.800 0.067 0.000 1.105 179 F CA 1.401 59.401 58.000 0.001 0.000 1.239 179 F CB -0.055 38.957 39.000 0.020 0.000 0.991 179 F HN -0.149 nan 8.300 nan 0.000 0.474 180 K N 0.443 120.904 120.400 0.101 0.000 2.015 180 K HA -0.200 4.123 4.320 0.005 0.000 0.216 180 K C 2.271 178.873 176.600 0.002 0.000 1.052 180 K CA 2.026 58.388 56.287 0.125 0.000 0.937 180 K CB -0.776 31.837 32.500 0.188 0.000 0.719 180 K HN 0.312 nan 8.250 nan 0.000 0.446 181 S N 0.528 116.224 115.700 -0.006 0.000 2.353 181 S HA -0.172 4.301 4.470 0.005 0.000 0.222 181 S C 1.952 176.488 174.600 -0.107 0.000 1.035 181 S CA 1.261 59.439 58.200 -0.036 0.000 1.025 181 S CB -0.299 62.889 63.200 -0.022 0.000 0.902 181 S HN 0.328 nan 8.310 nan 0.000 0.440 182 R N 0.656 121.063 120.500 -0.154 0.000 2.119 182 R HA -0.145 4.198 4.340 0.005 0.000 0.246 182 R C 2.030 178.224 176.300 -0.176 0.000 1.146 182 R CA 1.573 57.563 56.100 -0.183 0.000 0.962 182 R CB -0.352 29.790 30.300 -0.264 0.000 0.863 182 R HN 0.326 nan 8.270 nan 0.000 0.442 183 I N 0.721 121.101 120.570 -0.317 0.000 2.202 183 I HA -0.201 3.972 4.170 0.005 0.000 0.242 183 I C 2.014 177.964 176.117 -0.278 0.000 1.091 183 I CA 1.483 62.567 61.300 -0.359 0.000 1.368 183 I CB -1.115 36.472 38.000 -0.688 0.000 1.058 183 I HN 0.274 nan 8.210 nan 0.000 0.410 184 E N 0.782 120.815 120.200 -0.277 0.000 2.118 184 E HA -0.246 4.107 4.350 0.005 0.000 0.195 184 E C 1.465 178.010 176.600 -0.091 0.000 0.992 184 E CA 1.379 57.681 56.400 -0.163 0.000 0.804 184 E CB -0.044 29.617 29.700 -0.065 0.000 0.741 184 E HN 0.402 nan 8.360 nan 0.000 0.458 185 D N 0.077 120.430 120.400 -0.078 0.000 2.348 185 D HA -0.020 4.623 4.640 0.005 0.000 0.216 185 D C 0.054 176.344 176.300 -0.015 0.000 0.970 185 D CA 0.362 54.335 54.000 -0.045 0.000 0.889 185 D CB 0.044 40.815 40.800 -0.049 0.000 0.912 185 D HN 0.103 nan 8.370 nan 0.000 0.524 186 L N 1.654 122.876 121.223 -0.002 0.000 2.562 186 L HA 0.014 4.357 4.340 0.005 0.000 0.271 186 L C -1.091 175.820 176.870 0.068 0.000 1.167 186 L CA -1.157 53.723 54.840 0.067 0.000 0.917 186 L CB 0.749 42.885 42.059 0.128 0.000 1.187 186 L HN -0.102 nan 8.230 nan 0.000 0.482 187 P HA -0.261 nan 4.420 nan 0.000 0.216 187 P C 1.136 178.461 177.300 0.042 0.000 1.167 187 P CA 1.733 64.854 63.100 0.035 0.000 0.933 187 P CB 0.184 31.899 31.700 0.026 0.000 0.793 188 K N -1.546 118.887 120.400 0.055 0.000 2.211 188 K HA -0.080 4.243 4.320 0.005 0.000 0.203 188 K C 1.990 178.646 176.600 0.093 0.000 1.050 188 K CA 0.911 57.229 56.287 0.052 0.000 0.945 188 K CB -0.395 32.106 32.500 0.002 0.000 0.732 188 K HN 0.074 nan 8.250 nan 0.000 0.451 189 I N 1.583 122.220 120.570 0.112 0.000 2.193 189 I HA -0.231 3.942 4.170 0.005 0.000 0.240 189 I C 2.265 178.416 176.117 0.055 0.000 1.084 189 I CA 1.374 62.735 61.300 0.102 0.000 1.365 189 I CB -1.006 37.036 38.000 0.070 0.000 1.064 189 I HN 0.154 nan 8.210 nan 0.000 0.410 190 K N 1.101 121.505 120.400 0.006 0.000 2.059 190 K HA -0.252 4.071 4.320 0.005 0.000 0.212 190 K C 2.159 178.735 176.600 -0.039 0.000 1.050 190 K CA 2.084 58.347 56.287 -0.040 0.000 0.927 190 K CB -0.073 32.409 32.500 -0.030 0.000 0.714 190 K HN 0.267 nan 8.250 nan 0.000 0.447 191 A N 0.626 123.452 122.820 0.011 0.000 1.859 191 A HA -0.245 4.078 4.320 0.005 0.000 0.217 191 A C 2.119 179.734 177.584 0.053 0.000 1.198 191 A CA 1.866 53.918 52.037 0.026 0.000 0.629 191 A CB -1.167 17.861 19.000 0.047 0.000 0.830 191 A HN 0.635 nan 8.150 nan 0.000 0.446 192 Y N 0.109 120.400 120.300 -0.015 0.000 2.224 192 Y HA -0.179 4.374 4.550 0.006 0.000 0.289 192 Y C 2.254 178.153 175.900 -0.002 0.000 1.146 192 Y CA 2.045 60.164 58.100 0.031 0.000 1.182 192 Y CB -0.364 38.141 38.460 0.074 0.000 0.983 192 Y HN 0.294 nan 8.280 nan 0.000 0.524 193 M N -0.272 119.141 119.600 -0.312 0.000 2.296 193 M HA -0.166 4.317 4.480 0.005 0.000 0.265 193 M C 1.484 177.390 176.300 -0.657 0.000 1.064 193 M CA 1.678 56.448 55.300 -0.883 0.000 1.109 193 M CB -0.167 31.999 32.600 -0.723 0.000 1.396 193 M HN 0.294 nan 8.290 nan 0.000 0.430 194 E N -0.043 119.973 120.200 -0.307 0.000 2.479 194 E HA 0.012 4.365 4.350 0.005 0.000 0.193 194 E C 0.815 177.352 176.600 -0.105 0.000 1.049 194 E CA -0.131 56.163 56.400 -0.177 0.000 0.870 194 E CB 0.326 29.961 29.700 -0.108 0.000 0.944 194 E HN 0.366 nan 8.360 nan 0.000 0.492 195 S N 1.162 116.798 115.700 -0.105 0.000 2.655 195 S HA 0.006 4.479 4.470 0.005 0.000 0.265 195 S C 1.283 175.878 174.600 -0.009 0.000 1.240 195 S CA -0.556 57.625 58.200 -0.032 0.000 0.986 195 S CB 1.200 64.414 63.200 0.025 0.000 0.985 195 S HN 0.125 nan 8.310 nan 0.000 0.562 196 E N 0.767 120.978 120.200 0.018 0.000 2.358 196 E HA -0.032 4.321 4.350 0.005 0.000 0.195 196 E C 1.246 177.871 176.600 0.043 0.000 1.010 196 E CA 0.799 57.217 56.400 0.031 0.000 0.856 196 E CB -0.332 29.382 29.700 0.024 0.000 0.795 196 E HN 0.724 nan 8.360 nan 0.000 0.504 197 K N 0.016 120.449 120.400 0.054 0.000 2.296 197 K HA 0.034 4.357 4.320 0.005 0.000 0.200 197 K C 0.276 176.904 176.600 0.047 0.000 1.048 197 K CA -0.091 56.257 56.287 0.101 0.000 0.966 197 K CB -0.145 32.507 32.500 0.254 0.000 0.754 197 K HN 0.091 nan 8.250 nan 0.000 0.466 198 F N 1.789 121.568 119.950 -0.285 0.000 2.541 198 F HA 0.076 4.606 4.527 0.005 0.000 0.378 198 F C 0.126 175.865 175.800 -0.101 0.000 1.068 198 F CA -0.170 57.605 58.000 -0.375 0.000 1.199 198 F CB 0.327 39.054 39.000 -0.456 0.000 1.091 198 F HN -0.151 nan 8.300 nan 0.000 0.555 199 I N 7.891 128.103 120.570 -0.596 0.000 2.312 199 I HA 0.123 4.296 4.170 0.005 0.000 0.291 199 I C 0.812 176.474 176.117 -0.759 0.000 1.031 199 I CA -0.018 61.025 61.300 -0.430 0.000 1.293 199 I CB 1.389 39.248 38.000 -0.234 0.000 1.403 199 I HN 0.725 nan 8.210 nan 0.000 0.484 200 K N 6.043 126.280 120.400 -0.271 0.000 2.335 200 K HA 0.111 4.434 4.320 0.005 0.000 0.195 200 K C -0.287 176.393 176.600 0.134 0.000 1.058 200 K CA 0.232 56.529 56.287 0.017 0.000 0.988 200 K CB 0.983 33.693 32.500 0.350 0.000 0.880 200 K HN 0.599 nan 8.250 nan 0.000 0.513 201 W N 1.379 122.591 121.300 -0.146 0.000 3.248 201 W HA 0.286 4.950 4.660 0.006 0.000 0.311 201 W C -3.078 173.344 176.519 -0.161 0.000 1.258 201 W CA -1.504 55.735 57.345 -0.176 0.000 1.191 201 W CB 1.355 30.727 29.460 -0.147 0.000 1.389 201 W HN -0.231 nan 8.180 nan 0.000 0.561 202 P HA 0.127 nan 4.420 nan 0.000 0.276 202 P C 0.487 177.131 177.300 -1.093 0.000 1.244 202 P CA -0.213 61.925 63.100 -1.603 0.000 0.801 202 P CB 1.550 32.553 31.700 -1.162 0.000 1.006 203 L N 0.327 120.810 121.223 -1.234 0.000 2.049 203 L HA 0.073 4.416 4.340 0.005 0.000 0.203 203 L C 1.394 178.023 176.870 -0.401 0.000 1.074 203 L CA 1.727 56.191 54.840 -0.626 0.000 0.749 203 L CB -1.537 40.240 42.059 -0.471 0.000 0.907 203 L HN 0.401 nan 8.230 nan 0.000 0.439 204 N N -0.919 117.497 118.700 -0.473 0.000 2.681 204 N HA 0.238 4.981 4.740 0.005 0.000 0.311 204 N C 0.118 175.319 175.510 -0.515 0.000 1.303 204 N CA -0.169 52.689 53.050 -0.320 0.000 0.926 204 N CB 0.319 38.629 38.487 -0.296 0.000 1.136 204 N HN 0.065 nan 8.380 nan 0.000 0.592 205 S N -0.521 114.936 115.700 -0.405 0.000 2.593 205 S HA 0.104 4.577 4.470 0.005 0.000 0.269 205 S C 1.269 175.542 174.600 -0.545 0.000 1.334 205 S CA -0.668 57.175 58.200 -0.595 0.000 1.015 205 S CB 0.413 63.394 63.200 -0.364 0.000 0.912 205 S HN 0.541 nan 8.310 nan 0.000 0.541 206 W N 0.864 121.980 121.300 -0.306 0.000 2.325 206 W HA -0.118 4.545 4.660 0.005 0.000 0.299 206 W C 2.002 178.373 176.519 -0.247 0.000 1.215 206 W CA 0.646 57.845 57.345 -0.243 0.000 1.244 206 W CB -0.632 28.720 29.460 -0.181 0.000 1.140 206 W HN 0.737 nan 8.180 nan 0.000 0.523 207 I N -0.011 120.537 120.570 -0.037 0.000 3.428 207 I HA 0.208 4.381 4.170 0.005 0.000 0.286 207 I C 0.985 176.955 176.117 -0.246 0.000 1.287 207 I CA 0.570 61.813 61.300 -0.095 0.000 1.396 207 I CB -1.267 36.706 38.000 -0.044 0.000 1.062 207 I HN -0.269 nan 8.210 nan 0.000 0.471 208 A N 0.828 123.363 122.820 -0.475 0.000 2.466 208 A HA 0.247 4.571 4.320 0.005 0.000 0.238 208 A C 1.538 178.870 177.584 -0.420 0.000 1.074 208 A CA 0.521 52.134 52.037 -0.706 0.000 0.774 208 A CB 0.225 18.579 19.000 -1.078 0.000 1.015 208 A HN 0.481 nan 8.150 nan 0.000 0.498 209 S N -0.236 115.239 115.700 -0.374 0.000 2.399 209 S HA 0.024 4.497 4.470 0.005 0.000 0.231 209 S C 0.120 174.468 174.600 -0.421 0.000 1.022 209 S CA 1.262 59.282 58.200 -0.299 0.000 0.983 209 S CB -0.266 62.813 63.200 -0.202 0.000 0.803 209 S HN 0.609 nan 8.310 nan 0.000 0.480 210 F N -0.734 118.783 119.950 -0.721 0.000 2.599 210 F HA 0.569 5.099 4.527 0.005 0.000 0.311 210 F C 0.757 176.274 175.800 -0.471 0.000 1.076 210 F CA -0.066 57.534 58.000 -0.667 0.000 0.937 210 F CB 1.563 39.930 39.000 -1.054 0.000 1.282 210 F HN 0.140 nan 8.300 nan 0.000 0.460 211 G N 2.079 110.387 108.800 -0.820 0.000 2.155 211 G HA2 -0.129 3.834 3.960 0.005 0.000 0.257 211 G HA3 -0.129 3.834 3.960 0.005 0.000 0.257 211 G C 0.276 174.683 174.900 -0.822 0.000 0.983 211 G CA 0.282 44.932 45.100 -0.749 0.000 0.676 211 G HN 1.307 nan 8.290 nan 0.000 0.528 212 G N -1.301 107.231 108.800 -0.446 0.000 2.828 212 G HA2 0.913 4.876 3.960 0.005 0.000 0.244 212 G HA3 0.913 4.876 3.960 0.005 0.000 0.244 212 G C 0.735 175.697 174.900 0.104 0.000 1.365 212 G CA 0.525 45.451 45.100 -0.290 0.000 1.041 212 G HN 2.042 nan 8.290 nan 0.000 0.560 213 G N -1.358 107.521 108.800 0.133 0.000 2.712 213 G HA2 -0.105 3.858 3.960 0.005 0.000 0.686 213 G HA3 -0.105 3.858 3.960 0.005 0.000 0.686 213 G C 0.054 175.181 174.900 0.378 0.000 1.321 213 G CA 0.243 45.483 45.100 0.234 0.000 0.813 213 G HN 0.519 nan 8.290 nan 0.000 0.599 214 D N 0.473 121.033 120.400 0.266 0.000 2.378 214 D HA 0.407 5.050 4.640 0.005 0.000 0.222 214 D C 1.292 177.752 176.300 0.266 0.000 0.980 214 D CA 2.330 56.492 54.000 0.270 0.000 0.907 214 D CB 0.132 40.996 40.800 0.108 0.000 0.899 214 D HN 1.622 nan 8.370 nan 0.000 0.527 215 A N -0.712 122.237 122.820 0.215 0.000 2.599 215 A HA 0.605 4.928 4.320 0.005 0.000 0.306 215 A C -1.681 175.641 177.584 -0.435 0.000 1.014 215 A CA -0.186 51.855 52.037 0.006 0.000 0.784 215 A CB 0.559 19.553 19.000 -0.010 0.000 1.229 215 A HN 0.074 nan 8.150 nan 0.000 0.398 216 A N 2.545 124.599 122.820 -1.276 0.000 2.768 216 A HA 0.746 5.069 4.320 0.005 0.000 0.298 216 A C -3.122 173.798 177.584 -1.106 0.000 1.159 216 A CA -1.139 50.196 52.037 -1.170 0.000 0.783 216 A CB 0.667 18.997 19.000 -1.117 0.000 1.333 216 A HN 0.459 nan 8.150 nan 0.000 0.412 217 P HA 0.440 nan 4.420 nan 0.000 0.267 217 P C 0.526 177.703 177.300 -0.205 0.000 1.328 217 P CA 1.567 64.499 63.100 -0.279 0.000 0.990 217 P CB 0.336 31.947 31.700 -0.148 0.000 1.168 218 A N 0.000 122.727 122.820 -0.156 0.000 2.254 218 A HA 0.000 4.323 4.320 0.005 0.000 0.244 218 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 218 A CB 0.000 19.016 19.000 0.026 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486