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 3ik9_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN GRGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMIIMLPF CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPPDEI YVRTVYNIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.063 52.037 0.044 0.000 0.836 2 A CB 0.000 19.026 19.000 0.044 0.000 0.831 3 E N 0.272 120.506 120.200 0.058 0.000 2.380 3 E HA 0.345 4.695 4.350 -0.001 0.000 0.281 3 E C -1.728 174.916 176.600 0.073 0.000 0.999 3 E CA -0.571 55.861 56.400 0.054 0.000 0.800 3 E CB 1.412 31.140 29.700 0.047 0.000 1.228 3 E HN 0.293 nan 8.360 nan 0.000 0.436 4 K N 3.215 123.653 120.400 0.063 0.000 2.379 4 K HA 0.243 4.562 4.320 -0.001 0.000 0.284 4 K C -2.389 174.270 176.600 0.098 0.000 1.044 4 K CA -1.417 54.920 56.287 0.084 0.000 0.974 4 K CB 0.592 33.128 32.500 0.060 0.000 0.962 4 K HN 0.159 nan 8.250 nan 0.000 0.474 5 P HA -0.036 nan 4.420 nan 0.000 0.268 5 P C -1.052 176.306 177.300 0.097 0.000 1.205 5 P CA 0.059 63.226 63.100 0.111 0.000 0.771 5 P CB 0.496 32.264 31.700 0.113 0.000 0.858 6 K N 3.601 124.031 120.400 0.049 0.000 2.404 6 K HA 0.287 4.607 4.320 -0.001 0.000 0.257 6 K C -1.163 175.386 176.600 -0.084 0.000 1.026 6 K CA -0.718 55.553 56.287 -0.027 0.000 0.951 6 K CB 0.240 32.710 32.500 -0.050 0.000 1.203 6 K HN 0.254 nan 8.250 nan 0.000 0.446 7 L N 5.567 126.729 121.223 -0.101 0.000 2.283 7 L HA 0.202 4.541 4.340 -0.001 0.000 0.287 7 L C 0.189 177.000 176.870 -0.098 0.000 1.073 7 L CA 0.021 54.820 54.840 -0.069 0.000 0.822 7 L CB 0.363 42.358 42.059 -0.107 0.000 1.186 7 L HN 0.434 nan 8.230 nan 0.000 0.436 8 H N 4.508 123.603 119.070 0.042 0.000 2.594 8 H HA 0.397 4.952 4.556 -0.001 0.000 0.304 8 H C -1.067 174.353 175.328 0.152 0.000 1.068 8 H CA -0.141 55.943 56.048 0.059 0.000 1.308 8 H CB 1.230 31.021 29.762 0.048 0.000 1.409 8 H HN 0.529 nan 8.280 nan 0.000 0.460 9 Y N 1.843 122.176 120.300 0.055 0.000 2.779 9 Y HA 0.154 4.703 4.550 -0.001 0.000 0.340 9 Y C -1.200 174.743 175.900 0.073 0.000 1.252 9 Y CA -1.352 56.727 58.100 -0.036 0.000 1.072 9 Y CB 0.858 39.382 38.460 0.107 0.000 1.343 9 Y HN 0.375 nan 8.280 nan 0.000 0.450 10 F N 1.908 121.749 119.950 -0.181 0.000 2.545 10 F HA 0.104 4.630 4.527 -0.001 0.000 0.348 10 F C 0.922 176.940 175.800 0.364 0.000 1.163 10 F CA 0.018 58.057 58.000 0.064 0.000 1.331 10 F CB 0.240 39.192 39.000 -0.080 0.000 1.138 10 F HN 0.397 nan 8.300 nan 0.000 0.602 11 N N 1.699 120.549 118.700 0.251 0.000 2.406 11 N HA 0.418 5.158 4.740 -0.001 0.000 0.269 11 N C -0.270 175.246 175.510 0.010 0.000 1.210 11 N CA 0.465 53.312 53.050 -0.338 0.000 0.966 11 N CB -0.199 37.807 38.487 -0.801 0.000 1.293 11 N HN 0.852 nan 8.380 nan 0.000 0.491 12 G N 2.276 111.108 108.800 0.053 0.000 2.336 12 G HA2 0.041 4.000 3.960 -0.001 0.000 0.300 12 G HA3 0.041 4.000 3.960 -0.001 0.000 0.300 12 G C 0.165 175.080 174.900 0.024 0.000 1.375 12 G CA -0.782 44.162 45.100 -0.260 0.000 0.885 12 G HN 0.416 nan 8.290 nan 0.000 0.599 13 R N -0.080 120.349 120.500 -0.118 0.000 2.082 13 R HA 0.384 4.723 4.340 -0.001 0.000 0.218 13 R C 2.270 178.702 176.300 0.221 0.000 1.171 13 R CA 1.614 57.759 56.100 0.076 0.000 0.914 13 R CB -0.944 29.346 30.300 -0.015 0.000 0.806 13 R HN 1.880 nan 8.270 nan 0.000 0.453 14 G N 0.610 109.555 108.800 0.243 0.000 2.622 14 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.307 14 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.307 14 G C 0.610 175.605 174.900 0.159 0.000 1.226 14 G CA 0.846 46.184 45.100 0.396 0.000 0.997 14 G HN 0.439 nan 8.290 nan 0.000 0.551 15 R N -0.597 119.942 120.500 0.064 0.000 2.280 15 R HA 0.295 4.634 4.340 -0.001 0.000 0.195 15 R C 2.357 178.456 176.300 -0.334 0.000 0.935 15 R CA 0.928 56.967 56.100 -0.102 0.000 1.033 15 R CB -0.005 30.318 30.300 0.038 0.000 0.964 15 R HN 0.391 nan 8.270 nan 0.000 0.489 16 M N 0.487 119.672 119.600 -0.692 0.000 2.509 16 M HA 0.056 4.535 4.480 -0.001 0.000 0.250 16 M C 1.584 177.807 176.300 -0.127 0.000 1.132 16 M CA 1.222 56.232 55.300 -0.484 0.000 1.080 16 M CB 0.395 32.601 32.600 -0.656 0.000 1.408 16 M HN -0.181 nan 8.290 nan 0.000 0.484 17 E N -0.205 119.994 120.200 -0.001 0.000 2.106 17 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 17 E C 1.885 178.657 176.600 0.287 0.000 0.984 17 E CA 1.756 58.294 56.400 0.229 0.000 0.806 17 E CB -0.215 29.670 29.700 0.309 0.000 0.750 17 E HN 0.616 nan 8.360 nan 0.000 0.458 18 S N -1.256 114.525 115.700 0.135 0.000 2.419 18 S HA -0.164 4.306 4.470 -0.001 0.000 0.233 18 S C 1.975 176.652 174.600 0.129 0.000 1.016 18 S CA 1.537 59.800 58.200 0.106 0.000 0.974 18 S CB -0.744 62.431 63.200 -0.042 0.000 0.786 18 S HN 0.257 nan 8.310 nan 0.000 0.492 19 T N 2.275 116.851 114.554 0.037 0.000 2.770 19 T HA 0.043 4.393 4.350 -0.001 0.000 0.263 19 T C 1.962 176.589 174.700 -0.122 0.000 1.039 19 T CA 1.097 63.171 62.100 -0.043 0.000 1.142 19 T CB -0.258 68.538 68.868 -0.119 0.000 0.868 19 T HN 0.434 nan 8.240 nan 0.000 0.435 20 R N 0.011 120.452 120.500 -0.097 0.000 2.096 20 R HA -0.145 4.194 4.340 -0.001 0.000 0.240 20 R C 2.292 178.432 176.300 -0.267 0.000 1.139 20 R CA 1.809 57.847 56.100 -0.103 0.000 0.952 20 R CB -0.434 30.032 30.300 0.276 0.000 0.854 20 R HN 0.411 nan 8.270 nan 0.000 0.436 21 W N 0.578 121.704 121.300 -0.291 0.000 2.335 21 W HA -0.166 4.494 4.660 -0.001 0.000 0.311 21 W C 2.100 178.385 176.519 -0.391 0.000 1.213 21 W CA 0.800 57.867 57.345 -0.463 0.000 1.274 21 W CB -0.621 28.764 29.460 -0.125 0.000 1.148 21 W HN 0.079 nan 8.180 nan 0.000 0.498 22 L N -0.358 120.871 121.223 0.011 0.000 2.044 22 L HA -0.096 4.244 4.340 -0.001 0.000 0.205 22 L C 2.208 178.995 176.870 -0.137 0.000 1.075 22 L CA 1.743 56.551 54.840 -0.054 0.000 0.747 22 L CB -1.134 40.932 42.059 0.012 0.000 0.903 22 L HN -0.048 nan 8.230 nan 0.000 0.435 23 L N -0.945 120.183 121.223 -0.159 0.000 2.017 23 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 23 L C 2.608 179.414 176.870 -0.106 0.000 1.073 23 L CA 1.308 56.062 54.840 -0.143 0.000 0.745 23 L CB -0.804 41.128 42.059 -0.212 0.000 0.894 23 L HN 0.354 nan 8.230 nan 0.000 0.432 24 A N -0.233 122.491 122.820 -0.161 0.000 1.930 24 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 24 A C 2.474 179.884 177.584 -0.291 0.000 1.175 24 A CA 1.580 53.454 52.037 -0.271 0.000 0.627 24 A CB -0.648 17.891 19.000 -0.768 0.000 0.815 24 A HN 0.412 nan 8.150 nan 0.000 0.443 25 A N -0.476 122.161 122.820 -0.306 0.000 2.015 25 A HA 0.265 4.584 4.320 -0.001 0.000 0.219 25 A C 2.157 179.637 177.584 -0.173 0.000 1.163 25 A CA 1.669 53.588 52.037 -0.197 0.000 0.646 25 A CB -0.595 18.328 19.000 -0.129 0.000 0.806 25 A HN 1.065 nan 8.150 nan 0.000 0.448 26 A N -1.810 120.877 122.820 -0.222 0.000 2.307 26 A HA 0.443 4.763 4.320 -0.001 0.000 0.218 26 A C 1.614 179.003 177.584 -0.324 0.000 1.228 26 A CA 1.012 52.871 52.037 -0.295 0.000 0.857 26 A CB -0.857 17.861 19.000 -0.471 0.000 0.897 26 A HN 1.820 nan 8.150 nan 0.000 0.495 27 G N -1.229 107.436 108.800 -0.225 0.000 2.147 27 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.244 27 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.244 27 G C 0.027 174.828 174.900 -0.165 0.000 1.005 27 G CA 0.198 45.198 45.100 -0.167 0.000 0.713 27 G HN 0.837 nan 8.290 nan 0.000 0.515 28 V N 0.798 120.604 119.914 -0.180 0.000 2.370 28 V HA 0.422 4.542 4.120 -0.001 0.000 0.279 28 V C 0.551 176.677 176.094 0.055 0.000 1.029 28 V CA -0.780 61.460 62.300 -0.100 0.000 0.870 28 V CB 1.542 33.259 31.823 -0.177 0.000 0.984 28 V HN 0.414 nan 8.190 nan 0.000 0.451 29 E N 4.709 124.913 120.200 0.006 0.000 2.331 29 E HA 0.594 4.943 4.350 -0.001 0.000 0.272 29 E C -0.960 175.675 176.600 0.058 0.000 1.036 29 E CA -0.137 56.214 56.400 -0.082 0.000 0.864 29 E CB 1.203 30.842 29.700 -0.101 0.000 1.035 29 E HN 0.617 nan 8.360 nan 0.000 0.408 30 F N -1.407 118.527 119.950 -0.027 0.000 2.662 30 F HA 0.517 5.043 4.527 -0.001 0.000 0.312 30 F C -0.606 175.167 175.800 -0.044 0.000 1.113 30 F CA -1.287 56.696 58.000 -0.028 0.000 0.951 30 F CB 1.043 40.030 39.000 -0.022 0.000 1.344 30 F HN 0.203 nan 8.300 nan 0.000 0.462 31 E N 0.323 120.616 120.200 0.156 0.000 2.222 31 E HA 0.474 4.823 4.350 -0.001 0.000 0.272 31 E C -1.402 175.201 176.600 0.005 0.000 0.982 31 E CA -1.076 55.335 56.400 0.018 0.000 0.842 31 E CB 2.103 31.780 29.700 -0.038 0.000 1.144 31 E HN 0.604 nan 8.360 nan 0.000 0.397 32 E N 1.548 121.639 120.200 -0.181 0.000 2.191 32 E HA 0.196 4.545 4.350 -0.001 0.000 0.263 32 E C -0.841 175.364 176.600 -0.658 0.000 0.881 32 E CA -0.828 55.303 56.400 -0.448 0.000 0.757 32 E CB 1.605 30.907 29.700 -0.664 0.000 1.147 32 E HN 0.010 nan 8.360 nan 0.000 0.414 33 K N 4.001 124.078 120.400 -0.539 0.000 2.257 33 K HA 0.237 4.556 4.320 -0.001 0.000 0.270 33 K C -1.036 175.433 176.600 -0.219 0.000 1.098 33 K CA -0.462 55.602 56.287 -0.372 0.000 0.943 33 K CB -0.092 32.183 32.500 -0.374 0.000 1.316 33 K HN 0.324 nan 8.250 nan 0.000 0.447 34 F N 3.357 123.335 119.950 0.048 0.000 2.418 34 F HA 0.282 4.809 4.527 -0.001 0.000 0.341 34 F C 1.142 176.979 175.800 0.062 0.000 1.120 34 F CA -0.618 57.430 58.000 0.079 0.000 1.232 34 F CB 0.480 39.545 39.000 0.108 0.000 1.175 34 F HN 0.215 nan 8.300 nan 0.000 0.569 35 I N 4.527 125.251 120.570 0.257 0.000 2.307 35 I HA 0.188 4.358 4.170 -0.001 0.000 0.287 35 I C 0.830 177.073 176.117 0.210 0.000 1.054 35 I CA -0.547 60.836 61.300 0.138 0.000 1.218 35 I CB 0.954 38.918 38.000 -0.061 0.000 1.398 35 I HN 0.546 nan 8.210 nan 0.000 0.475 36 K N 3.210 123.699 120.400 0.149 0.000 2.044 36 K HA 0.065 4.385 4.320 -0.001 0.000 0.204 36 K C 0.968 177.602 176.600 0.056 0.000 1.045 36 K CA 0.797 57.147 56.287 0.105 0.000 0.951 36 K CB -0.066 32.481 32.500 0.079 0.000 0.738 36 K HN 0.661 nan 8.250 nan 0.000 0.443 37 S N -0.914 114.808 115.700 0.037 0.000 2.664 37 S HA 0.590 5.059 4.470 -0.001 0.000 0.304 37 S C 1.009 175.591 174.600 -0.029 0.000 1.099 37 S CA -0.265 57.932 58.200 -0.004 0.000 1.003 37 S CB 2.001 65.201 63.200 -0.001 0.000 1.092 37 S HN 0.139 nan 8.310 nan 0.000 0.525 38 A N 0.452 123.235 122.820 -0.062 0.000 2.070 38 A HA -0.011 4.308 4.320 -0.001 0.000 0.220 38 A C 1.823 179.382 177.584 -0.041 0.000 1.159 38 A CA 1.585 53.574 52.037 -0.080 0.000 0.656 38 A CB -0.988 17.967 19.000 -0.074 0.000 0.800 38 A HN 0.859 nan 8.150 nan 0.000 0.453 39 E N 0.472 120.657 120.200 -0.025 0.000 2.107 39 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 39 E C 1.380 177.968 176.600 -0.021 0.000 0.982 39 E CA 1.212 57.601 56.400 -0.019 0.000 0.809 39 E CB -0.187 29.505 29.700 -0.012 0.000 0.756 39 E HN 0.549 nan 8.360 nan 0.000 0.459 40 D N -0.093 120.299 120.400 -0.013 0.000 2.178 40 D HA -0.137 4.503 4.640 -0.001 0.000 0.201 40 D C 1.800 178.083 176.300 -0.029 0.000 0.980 40 D CA 0.504 54.498 54.000 -0.010 0.000 0.842 40 D CB -0.131 40.681 40.800 0.019 0.000 0.948 40 D HN 0.100 nan 8.370 nan 0.000 0.472 41 L N 1.112 122.317 121.223 -0.030 0.000 2.044 41 L HA -0.102 4.238 4.340 -0.001 0.000 0.205 41 L C 1.372 178.227 176.870 -0.026 0.000 1.075 41 L CA 1.756 56.578 54.840 -0.030 0.000 0.747 41 L CB -0.484 41.556 42.059 -0.032 0.000 0.903 41 L HN -0.177 nan 8.230 nan 0.000 0.435 42 D N -0.339 120.047 120.400 -0.023 0.000 2.149 42 D HA -0.234 4.406 4.640 -0.001 0.000 0.198 42 D C 2.091 178.358 176.300 -0.054 0.000 0.990 42 D CA 1.265 55.251 54.000 -0.023 0.000 0.839 42 D CB -0.004 40.786 40.800 -0.016 0.000 0.948 42 D HN 0.234 nan 8.370 nan 0.000 0.460 43 K N 0.888 121.246 120.400 -0.070 0.000 2.009 43 K HA -0.101 4.219 4.320 -0.001 0.000 0.210 43 K C 2.204 178.686 176.600 -0.198 0.000 1.049 43 K CA 0.954 57.172 56.287 -0.114 0.000 0.929 43 K CB -0.547 31.895 32.500 -0.097 0.000 0.714 43 K HN 0.094 nan 8.250 nan 0.000 0.440 44 L N 0.080 121.190 121.223 -0.189 0.000 2.056 44 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 44 L C 2.635 179.397 176.870 -0.179 0.000 1.078 44 L CA 1.382 56.060 54.840 -0.270 0.000 0.749 44 L CB -0.319 41.644 42.059 -0.161 0.000 0.901 44 L HN 0.189 nan 8.230 nan 0.000 0.433 45 R N -0.073 120.377 120.500 -0.084 0.000 2.080 45 R HA -0.153 4.186 4.340 -0.001 0.000 0.236 45 R C 2.053 178.329 176.300 -0.041 0.000 1.137 45 R CA 1.725 57.806 56.100 -0.032 0.000 0.943 45 R CB -0.411 29.889 30.300 0.000 0.000 0.846 45 R HN 0.399 nan 8.270 nan 0.000 0.431 46 N N 0.718 119.381 118.700 -0.061 0.000 2.381 46 N HA -0.114 4.626 4.740 -0.001 0.000 0.182 46 N C 0.677 176.148 175.510 -0.066 0.000 1.025 46 N CA 1.038 54.057 53.050 -0.051 0.000 0.888 46 N CB -0.131 38.328 38.487 -0.048 0.000 0.965 46 N HN 0.219 nan 8.380 nan 0.000 0.438 47 D N -0.003 120.312 120.400 -0.143 0.000 2.347 47 D HA 0.054 4.694 4.640 -0.001 0.000 0.215 47 D C 1.054 177.410 176.300 0.093 0.000 0.976 47 D CA 0.492 54.399 54.000 -0.155 0.000 0.884 47 D CB -0.257 40.139 40.800 -0.673 0.000 0.915 47 D HN 0.288 nan 8.370 nan 0.000 0.526 48 G N 0.397 109.249 108.800 0.087 0.000 2.248 48 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.263 48 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.263 48 G C 0.353 175.395 174.900 0.237 0.000 1.082 48 G CA 0.021 45.195 45.100 0.123 0.000 0.863 48 G HN 0.254 nan 8.290 nan 0.000 0.495 49 Y N -0.818 119.426 120.300 -0.094 0.000 2.524 49 Y HA 0.377 4.927 4.550 -0.000 0.000 0.270 49 Y C 1.830 177.653 175.900 -0.129 0.000 1.094 49 Y CA -0.187 57.839 58.100 -0.123 0.000 1.276 49 Y CB 0.444 38.808 38.460 -0.161 0.000 1.130 49 Y HN 0.340 nan 8.280 nan 0.000 0.536 50 L N 0.588 121.842 121.223 0.052 0.000 2.297 50 L HA 0.225 4.564 4.340 -0.001 0.000 0.277 50 L C 1.429 178.249 176.870 -0.082 0.000 1.040 50 L CA -0.144 54.691 54.840 -0.007 0.000 0.867 50 L CB 1.080 43.156 42.059 0.029 0.000 1.244 50 L HN 0.168 nan 8.230 nan 0.000 0.433 51 M N 2.151 121.622 119.600 -0.214 0.000 2.108 51 M HA -0.208 4.271 4.480 -0.001 0.000 0.257 51 M C 0.504 176.475 176.300 -0.549 0.000 1.071 51 M CA 2.393 57.410 55.300 -0.471 0.000 1.093 51 M CB 0.113 32.257 32.600 -0.759 0.000 1.345 51 M HN 0.473 nan 8.290 nan 0.000 0.403 52 F N 0.164 120.123 119.950 0.016 0.000 2.708 52 F HA 0.245 4.771 4.527 -0.001 0.000 0.300 52 F C 0.389 176.203 175.800 0.023 0.000 1.118 52 F CA -0.551 57.459 58.000 0.016 0.000 1.307 52 F CB 0.121 39.127 39.000 0.011 0.000 0.986 52 F HN 0.175 nan 8.300 nan 0.000 0.522 53 Q N -0.528 119.347 119.800 0.125 0.000 2.503 53 Q HA -0.237 4.103 4.340 -0.001 0.000 0.267 53 Q C -0.415 175.666 176.000 0.134 0.000 1.030 53 Q CA 0.738 56.606 55.803 0.108 0.000 1.041 53 Q CB -2.301 26.499 28.738 0.103 0.000 1.406 53 Q HN 0.579 nan 8.270 nan 0.000 0.524 54 Q N -0.637 119.251 119.800 0.146 0.000 2.484 54 Q HA 0.799 5.138 4.340 -0.001 0.000 0.285 54 Q C -0.170 175.912 176.000 0.138 0.000 1.097 54 Q CA -0.666 55.231 55.803 0.156 0.000 0.802 54 Q CB 2.759 31.593 28.738 0.160 0.000 1.444 54 Q HN 0.143 nan 8.270 nan 0.000 0.429 55 V N -2.402 117.602 119.914 0.151 0.000 3.046 55 V HA 0.701 4.820 4.120 -0.001 0.000 0.316 55 V C -2.653 173.607 176.094 0.277 0.000 1.104 55 V CA -2.743 59.657 62.300 0.166 0.000 1.006 55 V CB 1.057 32.924 31.823 0.073 0.000 1.058 55 V HN 0.585 nan 8.190 nan 0.000 0.440 56 P HA 0.239 nan 4.420 nan 0.000 0.265 56 P C -0.681 176.705 177.300 0.142 0.000 1.193 56 P CA 0.154 63.384 63.100 0.217 0.000 0.765 56 P CB 0.224 31.949 31.700 0.041 0.000 0.823 57 M N 3.786 123.475 119.600 0.148 0.000 2.259 57 M HA 0.353 4.832 4.480 -0.001 0.000 0.304 57 M C -1.845 174.548 176.300 0.154 0.000 1.019 57 M CA -0.855 54.505 55.300 0.099 0.000 0.922 57 M CB 2.056 34.671 32.600 0.025 0.000 1.600 57 M HN -0.007 nan 8.290 nan 0.000 0.433 58 V N 4.998 124.967 119.914 0.092 0.000 2.407 58 V HA 0.335 4.455 4.120 -0.001 0.000 0.291 58 V C -0.369 175.761 176.094 0.059 0.000 1.018 58 V CA -0.692 61.662 62.300 0.090 0.000 0.842 58 V CB 1.929 33.769 31.823 0.030 0.000 0.996 58 V HN 0.803 nan 8.190 nan 0.000 0.426 59 E N 4.987 125.249 120.200 0.103 0.000 2.316 59 E HA 0.628 4.978 4.350 -0.001 0.000 0.275 59 E C -0.503 176.116 176.600 0.031 0.000 1.029 59 E CA -0.013 56.410 56.400 0.038 0.000 0.871 59 E CB 1.796 31.541 29.700 0.074 0.000 1.022 59 E HN 0.598 nan 8.360 nan 0.000 0.418 60 I N 1.808 122.376 120.570 -0.003 0.000 2.739 60 I HA 0.035 4.205 4.170 -0.001 0.000 0.288 60 I C -1.438 174.682 176.117 0.005 0.000 1.582 60 I CA -0.457 60.867 61.300 0.040 0.000 1.035 60 I CB 1.678 39.738 38.000 0.100 0.000 1.432 60 I HN 0.431 nan 8.210 nan 0.000 0.444 61 D N 5.692 126.128 120.400 0.061 0.000 2.701 61 D HA -0.192 4.447 4.640 -0.001 0.000 0.235 61 D C 0.992 177.283 176.300 -0.016 0.000 1.155 61 D CA 1.994 56.025 54.000 0.052 0.000 0.649 61 D CB -1.163 39.726 40.800 0.148 0.000 1.050 61 D HN 1.374 nan 8.370 nan 0.000 0.425 62 G N -1.808 106.975 108.800 -0.029 0.000 2.179 62 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.260 62 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.260 62 G C 0.464 175.307 174.900 -0.094 0.000 0.977 62 G CA 0.732 45.800 45.100 -0.053 0.000 0.641 62 G HN 0.467 nan 8.290 nan 0.000 0.533 63 M N -0.968 118.559 119.600 -0.122 0.000 2.679 63 M HA 0.614 5.093 4.480 -0.001 0.000 0.287 63 M C 0.270 176.475 176.300 -0.159 0.000 1.202 63 M CA -0.524 54.680 55.300 -0.160 0.000 0.911 63 M CB 1.294 33.758 32.600 -0.227 0.000 1.556 63 M HN -0.079 nan 8.290 nan 0.000 0.511 64 K N 1.911 122.209 120.400 -0.171 0.000 2.753 64 K HA 0.468 4.787 4.320 -0.001 0.000 0.185 64 K C -1.467 175.056 176.600 -0.128 0.000 1.071 64 K CA -0.174 56.015 56.287 -0.164 0.000 0.999 64 K CB 0.624 32.983 32.500 -0.234 0.000 1.244 64 K HN 0.547 nan 8.250 nan 0.000 0.594 65 L N 2.868 124.027 121.223 -0.107 0.000 2.360 65 L HA 0.224 4.563 4.340 -0.001 0.000 0.276 65 L C 0.673 177.530 176.870 -0.021 0.000 1.121 65 L CA -0.560 54.234 54.840 -0.076 0.000 0.845 65 L CB 0.407 42.414 42.059 -0.086 0.000 1.143 65 L HN 0.171 nan 8.230 nan 0.000 0.452 66 V N 0.955 120.871 119.914 0.003 0.000 3.193 66 V HA 0.574 4.694 4.120 -0.001 0.000 0.320 66 V C -0.555 175.601 176.094 0.104 0.000 1.112 66 V CA -0.795 61.542 62.300 0.063 0.000 1.026 66 V CB 1.694 33.564 31.823 0.079 0.000 1.128 66 V HN 0.848 nan 8.190 nan 0.000 0.452 67 Q N 0.162 120.038 119.800 0.127 0.000 2.476 67 Q HA -0.132 4.207 4.340 -0.001 0.000 0.256 67 Q C 0.874 176.913 176.000 0.065 0.000 1.269 67 Q CA 0.828 56.696 55.803 0.108 0.000 0.627 67 Q CB -1.602 27.217 28.738 0.134 0.000 0.751 67 Q HN 1.174 nan 8.270 nan 0.000 0.317 68 T N 1.723 116.302 114.554 0.041 0.000 2.685 68 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 68 T C 1.667 176.376 174.700 0.015 0.000 1.034 68 T CA 1.948 64.055 62.100 0.011 0.000 1.149 68 T CB 0.002 68.861 68.868 -0.015 0.000 0.860 68 T HN 0.415 nan 8.240 nan 0.000 0.449 69 R N 0.644 121.157 120.500 0.022 0.000 2.148 69 R HA 0.141 4.481 4.340 -0.001 0.000 0.227 69 R C 2.725 179.070 176.300 0.074 0.000 1.103 69 R CA 0.996 57.116 56.100 0.033 0.000 0.983 69 R CB -0.293 30.025 30.300 0.030 0.000 0.874 69 R HN 0.381 nan 8.270 nan 0.000 0.451 70 A N 0.983 123.850 122.820 0.079 0.000 1.970 70 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 70 A C 2.044 179.698 177.584 0.117 0.000 1.170 70 A CA 0.790 52.886 52.037 0.099 0.000 0.645 70 A CB -0.184 18.863 19.000 0.078 0.000 0.816 70 A HN 0.120 nan 8.150 nan 0.000 0.447 71 I N -0.313 120.311 120.570 0.089 0.000 2.233 71 I HA -0.206 3.964 4.170 -0.001 0.000 0.243 71 I C 2.309 178.506 176.117 0.134 0.000 1.093 71 I CA 0.964 62.326 61.300 0.102 0.000 1.380 71 I CB -0.335 37.696 38.000 0.051 0.000 1.067 71 I HN 0.247 nan 8.210 nan 0.000 0.413 72 L N 0.519 121.796 121.223 0.090 0.000 2.046 72 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 72 L C 2.317 179.244 176.870 0.094 0.000 1.077 72 L CA 1.215 56.105 54.840 0.083 0.000 0.747 72 L CB -0.816 41.267 42.059 0.040 0.000 0.896 72 L HN 0.316 nan 8.230 nan 0.000 0.432 73 N N -0.500 118.284 118.700 0.140 0.000 2.120 73 N HA -0.238 4.501 4.740 -0.001 0.000 0.188 73 N C 1.729 177.403 175.510 0.274 0.000 1.024 73 N CA 1.345 54.550 53.050 0.258 0.000 0.852 73 N CB -0.493 38.185 38.487 0.319 0.000 1.003 73 N HN 0.306 nan 8.380 nan 0.000 0.424 74 Y N 1.440 121.807 120.300 0.111 0.000 2.133 74 Y HA -0.052 4.498 4.550 -0.001 0.000 0.287 74 Y C 2.168 178.102 175.900 0.057 0.000 1.134 74 Y CA 1.273 59.414 58.100 0.068 0.000 1.133 74 Y CB -0.467 38.016 38.460 0.037 0.000 0.987 74 Y HN -0.050 nan 8.280 nan 0.000 0.502 75 I N 0.273 120.909 120.570 0.110 0.000 2.163 75 I HA -0.384 3.786 4.170 -0.001 0.000 0.243 75 I C 2.700 178.858 176.117 0.069 0.000 1.085 75 I CA 1.526 62.882 61.300 0.094 0.000 1.347 75 I CB -0.907 37.196 38.000 0.173 0.000 1.044 75 I HN 0.320 nan 8.210 nan 0.000 0.408 76 A N -0.504 122.351 122.820 0.059 0.000 1.908 76 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 76 A C 2.498 180.137 177.584 0.091 0.000 1.181 76 A CA 2.451 54.505 52.037 0.028 0.000 0.627 76 A CB -0.859 18.054 19.000 -0.145 0.000 0.818 76 A HN 0.404 nan 8.150 nan 0.000 0.445 77 S N -0.871 114.895 115.700 0.109 0.000 2.357 77 S HA -0.141 4.328 4.470 -0.001 0.000 0.221 77 S C 2.124 176.627 174.600 -0.161 0.000 1.031 77 S CA 1.639 59.857 58.200 0.029 0.000 0.982 77 S CB -0.292 62.906 63.200 -0.003 0.000 0.853 77 S HN 0.630 nan 8.310 nan 0.000 0.458 78 K N -0.605 119.565 120.400 -0.383 0.000 2.103 78 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 78 K C 0.328 176.563 176.600 -0.608 0.000 1.048 78 K CA 1.453 57.366 56.287 -0.623 0.000 0.930 78 K CB -0.189 31.709 32.500 -1.003 0.000 0.716 78 K HN 0.478 nan 8.250 nan 0.000 0.444 79 Y N 1.237 121.470 120.300 -0.112 0.000 2.756 79 Y HA 0.270 4.820 4.550 -0.000 0.000 0.300 79 Y C -0.197 175.664 175.900 -0.065 0.000 1.113 79 Y CA -0.661 57.391 58.100 -0.079 0.000 1.291 79 Y CB -0.184 38.231 38.460 -0.075 0.000 1.175 79 Y HN 0.114 nan 8.280 nan 0.000 0.534 80 N N 0.681 119.393 118.700 0.021 0.000 2.696 80 N HA -0.239 4.501 4.740 -0.001 0.000 0.249 80 N C 0.192 175.715 175.510 0.021 0.000 1.090 80 N CA 0.834 53.894 53.050 0.016 0.000 0.716 80 N CB -1.086 37.401 38.487 -0.001 0.000 1.020 80 N HN 0.497 nan 8.380 nan 0.000 0.548 81 L N -0.770 120.473 121.223 0.033 0.000 2.700 81 L HA 0.106 4.446 4.340 -0.001 0.000 0.234 81 L C 0.747 177.619 176.870 0.004 0.000 1.156 81 L CA 0.034 54.865 54.840 -0.015 0.000 0.946 81 L CB -0.010 42.016 42.059 -0.054 0.000 1.216 81 L HN 0.118 nan 8.230 nan 0.000 0.493 82 Y N 1.110 121.386 120.300 -0.039 0.000 2.756 82 Y HA 0.453 5.003 4.550 -0.000 0.000 0.300 82 Y C 1.120 176.998 175.900 -0.035 0.000 1.113 82 Y CA -0.648 57.434 58.100 -0.030 0.000 1.291 82 Y CB -0.273 38.171 38.460 -0.026 0.000 1.175 82 Y HN 0.175 nan 8.280 nan 0.000 0.534 83 G N 1.453 110.338 108.800 0.142 0.000 2.888 83 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.441 83 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.441 83 G C 0.889 175.807 174.900 0.029 0.000 1.461 83 G CA 0.125 45.267 45.100 0.069 0.000 0.897 83 G HN 0.485 nan 8.290 nan 0.000 0.547 84 K N -0.377 120.024 120.400 0.003 0.000 2.276 84 K HA 0.249 4.569 4.320 -0.001 0.000 0.198 84 K C 0.681 177.264 176.600 -0.028 0.000 1.052 84 K CA 1.382 57.660 56.287 -0.015 0.000 0.984 84 K CB 0.341 32.833 32.500 -0.015 0.000 0.836 84 K HN 0.838 nan 8.250 nan 0.000 0.490 85 D N -0.964 119.419 120.400 -0.027 0.000 2.533 85 D HA 0.135 4.775 4.640 -0.001 0.000 0.247 85 D C 0.844 177.115 176.300 -0.048 0.000 1.056 85 D CA -0.896 53.082 54.000 -0.037 0.000 1.054 85 D CB 0.960 41.745 40.800 -0.025 0.000 1.400 85 D HN -0.071 nan 8.370 nan 0.000 0.533 86 I N -0.080 120.458 120.570 -0.053 0.000 2.226 86 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 86 I C 1.736 177.828 176.117 -0.041 0.000 1.100 86 I CA 1.110 62.374 61.300 -0.061 0.000 1.374 86 I CB -0.014 37.953 38.000 -0.054 0.000 1.057 86 I HN 0.401 nan 8.210 nan 0.000 0.413 87 K N 0.448 120.832 120.400 -0.026 0.000 2.097 87 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 87 K C 1.924 178.513 176.600 -0.019 0.000 1.049 87 K CA 1.537 57.814 56.287 -0.017 0.000 0.933 87 K CB -0.107 32.389 32.500 -0.007 0.000 0.717 87 K HN 0.477 nan 8.250 nan 0.000 0.442 88 E N 0.252 120.443 120.200 -0.015 0.000 2.072 88 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 88 E C 2.076 178.676 176.600 0.001 0.000 0.985 88 E CA 0.808 57.203 56.400 -0.008 0.000 0.801 88 E CB 0.090 29.794 29.700 0.006 0.000 0.750 88 E HN 0.209 nan 8.360 nan 0.000 0.452 89 R N 0.301 120.805 120.500 0.007 0.000 2.120 89 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 89 R C 2.331 178.654 176.300 0.038 0.000 1.123 89 R CA 0.896 57.030 56.100 0.056 0.000 0.975 89 R CB -0.264 29.970 30.300 -0.111 0.000 0.866 89 R HN 0.096 nan 8.270 nan 0.000 0.446 90 A N 1.656 124.466 122.820 -0.018 0.000 1.865 90 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 90 A C 2.214 179.741 177.584 -0.096 0.000 1.191 90 A CA 1.276 53.294 52.037 -0.031 0.000 0.623 90 A CB -0.626 18.358 19.000 -0.028 0.000 0.826 90 A HN 0.165 nan 8.150 nan 0.000 0.444 91 L N -0.681 120.437 121.223 -0.175 0.000 2.017 91 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 91 L C 2.575 179.001 176.870 -0.740 0.000 1.073 91 L CA 1.408 55.957 54.840 -0.485 0.000 0.745 91 L CB -0.816 41.000 42.059 -0.406 0.000 0.894 91 L HN 0.357 nan 8.230 nan 0.000 0.432 92 I N 0.259 120.635 120.570 -0.323 0.000 2.151 92 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 92 I C 2.276 178.382 176.117 -0.018 0.000 1.080 92 I CA 1.473 62.700 61.300 -0.122 0.000 1.339 92 I CB -0.426 37.610 38.000 0.060 0.000 1.039 92 I HN 0.330 nan 8.210 nan 0.000 0.409 93 D N 0.313 120.736 120.400 0.038 0.000 2.117 93 D HA -0.210 4.430 4.640 -0.001 0.000 0.198 93 D C 2.090 178.442 176.300 0.087 0.000 0.982 93 D CA 1.265 55.321 54.000 0.094 0.000 0.828 93 D CB -0.239 40.634 40.800 0.122 0.000 0.967 93 D HN 0.328 nan 8.370 nan 0.000 0.464 94 M N -0.223 119.396 119.600 0.031 0.000 2.149 94 M HA -0.245 4.235 4.480 -0.001 0.000 0.261 94 M C 1.685 178.166 176.300 0.301 0.000 1.064 94 M CA 1.399 56.764 55.300 0.110 0.000 1.102 94 M CB 0.016 32.651 32.600 0.058 0.000 1.369 94 M HN -0.050 nan 8.290 nan 0.000 0.408 95 Y N 0.761 121.187 120.300 0.210 0.000 2.153 95 Y HA -0.095 4.454 4.550 -0.000 0.000 0.289 95 Y C 2.412 178.540 175.900 0.379 0.000 1.119 95 Y CA 1.252 59.587 58.100 0.392 0.000 1.116 95 Y CB -1.429 37.319 38.460 0.480 0.000 1.004 95 Y HN 0.406 nan 8.280 nan 0.000 0.501 96 I N -1.758 119.045 120.570 0.388 0.000 2.361 96 I HA -0.152 4.018 4.170 -0.001 0.000 0.251 96 I C 1.763 177.956 176.117 0.127 0.000 1.133 96 I CA 1.706 63.138 61.300 0.219 0.000 1.413 96 I CB -0.392 37.712 38.000 0.174 0.000 1.073 96 I HN 0.032 nan 8.210 nan 0.000 0.424 97 E N 1.909 122.191 120.200 0.138 0.000 2.106 97 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 97 E C 2.351 179.009 176.600 0.097 0.000 0.984 97 E CA 1.382 57.835 56.400 0.088 0.000 0.806 97 E CB -0.466 29.286 29.700 0.086 0.000 0.750 97 E HN 0.698 nan 8.360 nan 0.000 0.458 98 G N 1.165 110.071 108.800 0.177 0.000 2.422 98 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 98 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 98 G C 1.759 176.622 174.900 -0.061 0.000 1.146 98 G CA 0.553 45.765 45.100 0.187 0.000 0.769 98 G HN 0.204 nan 8.290 nan 0.000 0.547 99 I N 1.306 121.918 120.570 0.070 0.000 2.252 99 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 99 I C 3.232 179.274 176.117 -0.125 0.000 1.102 99 I CA 0.984 62.251 61.300 -0.054 0.000 1.385 99 I CB -0.148 37.848 38.000 -0.006 0.000 1.064 99 I HN 0.226 nan 8.210 nan 0.000 0.414 100 A N 0.213 122.985 122.820 -0.080 0.000 2.015 100 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 100 A C 1.895 179.437 177.584 -0.070 0.000 1.163 100 A CA 1.739 53.726 52.037 -0.084 0.000 0.646 100 A CB -0.480 18.476 19.000 -0.072 0.000 0.806 100 A HN 0.327 nan 8.150 nan 0.000 0.448 101 D N -0.355 120.002 120.400 -0.072 0.000 2.097 101 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 101 D C 1.790 178.030 176.300 -0.101 0.000 0.989 101 D CA 1.019 54.991 54.000 -0.048 0.000 0.827 101 D CB -0.344 40.475 40.800 0.032 0.000 0.966 101 D HN 0.311 nan 8.370 nan 0.000 0.456 102 L N 0.779 121.835 121.223 -0.278 0.000 2.093 102 L HA 0.028 4.368 4.340 -0.001 0.000 0.208 102 L C 2.280 179.086 176.870 -0.106 0.000 1.085 102 L CA 1.613 56.301 54.840 -0.254 0.000 0.755 102 L CB -0.891 40.879 42.059 -0.482 0.000 0.904 102 L HN 0.060 nan 8.230 nan 0.000 0.435 103 G N -1.394 107.350 108.800 -0.093 0.000 2.422 103 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.218 103 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.218 103 G C 1.504 176.401 174.900 -0.005 0.000 1.146 103 G CA 0.897 45.983 45.100 -0.023 0.000 0.769 103 G HN 0.429 nan 8.290 nan 0.000 0.547 104 E N 0.325 120.515 120.200 -0.016 0.000 2.077 104 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 104 E C 2.555 179.165 176.600 0.017 0.000 0.989 104 E CA 1.113 57.515 56.400 0.003 0.000 0.800 104 E CB -0.323 29.375 29.700 -0.003 0.000 0.746 104 E HN 0.478 nan 8.360 nan 0.000 0.452 105 M N -0.394 119.213 119.600 0.011 0.000 2.080 105 M HA -0.158 4.321 4.480 -0.001 0.000 0.260 105 M C 2.210 178.529 176.300 0.032 0.000 1.068 105 M CA 1.473 56.788 55.300 0.024 0.000 1.109 105 M CB -0.321 32.292 32.600 0.022 0.000 1.342 105 M HN 0.172 nan 8.290 nan 0.000 0.405 106 I N 0.204 120.786 120.570 0.021 0.000 2.142 106 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 106 I C 2.251 178.384 176.117 0.027 0.000 1.078 106 I CA 1.402 62.709 61.300 0.013 0.000 1.343 106 I CB -0.296 37.703 38.000 -0.001 0.000 1.046 106 I HN 0.216 nan 8.210 nan 0.000 0.405 107 I N -0.150 120.443 120.570 0.038 0.000 2.236 107 I HA -0.350 3.819 4.170 -0.001 0.000 0.249 107 I C 2.309 178.535 176.117 0.183 0.000 1.102 107 I CA 1.319 62.678 61.300 0.098 0.000 1.365 107 I CB -0.218 37.837 38.000 0.091 0.000 1.051 107 I HN 0.325 nan 8.210 nan 0.000 0.420 108 M N -0.951 118.731 119.600 0.136 0.000 2.435 108 M HA -0.015 4.464 4.480 -0.001 0.000 0.265 108 M C 2.129 178.549 176.300 0.200 0.000 1.104 108 M CA 0.834 56.237 55.300 0.172 0.000 1.140 108 M CB -0.803 31.847 32.600 0.083 0.000 1.372 108 M HN 0.203 nan 8.290 nan 0.000 0.456 109 L N 2.576 123.873 121.223 0.123 0.000 2.043 109 L HA -0.113 4.227 4.340 -0.001 0.000 0.212 109 L C -0.842 176.069 176.870 0.068 0.000 1.075 109 L CA 2.388 57.278 54.840 0.082 0.000 0.752 109 L CB -1.835 40.251 42.059 0.044 0.000 0.891 109 L HN 0.111 nan 8.230 nan 0.000 0.432 110 P HA -0.115 nan 4.420 nan 0.000 0.242 110 P C 0.952 178.099 177.300 -0.255 0.000 1.197 110 P CA 1.185 64.221 63.100 -0.107 0.000 0.765 110 P CB -0.177 31.420 31.700 -0.172 0.000 0.936 111 F N -1.069 118.889 119.950 0.013 0.000 2.678 111 F HA 0.159 4.686 4.527 -0.001 0.000 0.305 111 F C 1.482 177.343 175.800 0.101 0.000 1.090 111 F CA -0.335 57.679 58.000 0.023 0.000 1.272 111 F CB -0.173 38.789 39.000 -0.063 0.000 1.060 111 F HN -0.146 nan 8.300 nan 0.000 0.576 112 C N 1.486 120.900 119.300 0.190 0.000 2.595 112 C HA 0.289 4.748 4.460 -0.001 0.000 0.384 112 C C -1.685 173.371 174.990 0.110 0.000 1.289 112 C CA -1.214 57.886 59.018 0.137 0.000 2.372 112 C CB 0.221 28.014 27.740 0.089 0.000 2.593 112 C HN 0.056 nan 8.230 nan 0.000 0.639 113 P HA 0.098 nan 4.420 nan 0.000 0.264 113 P C -1.997 175.326 177.300 0.038 0.000 1.183 113 P CA -0.488 62.643 63.100 0.052 0.000 0.763 113 P CB -0.022 31.700 31.700 0.037 0.000 0.807 114 P HA -0.187 nan 4.420 nan 0.000 0.218 114 P C 1.278 178.587 177.300 0.015 0.000 1.146 114 P CA 1.265 64.375 63.100 0.017 0.000 0.813 114 P CB 0.032 31.737 31.700 0.009 0.000 0.778 115 E N -0.355 119.854 120.200 0.015 0.000 2.274 115 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 115 E C 1.581 178.190 176.600 0.016 0.000 0.996 115 E CA 0.932 57.340 56.400 0.013 0.000 0.840 115 E CB -0.026 29.680 29.700 0.010 0.000 0.772 115 E HN 0.427 nan 8.360 nan 0.000 0.491 116 E N -0.403 119.810 120.200 0.022 0.000 2.307 116 E HA 0.023 4.373 4.350 -0.001 0.000 0.195 116 E C 1.806 178.421 176.600 0.025 0.000 0.975 116 E CA -0.083 56.332 56.400 0.025 0.000 0.878 116 E CB 0.305 30.024 29.700 0.031 0.000 0.845 116 E HN 0.076 nan 8.360 nan 0.000 0.488 117 K N 1.189 121.604 120.400 0.026 0.000 2.044 117 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 117 K C 1.474 178.086 176.600 0.019 0.000 1.049 117 K CA 1.933 58.234 56.287 0.024 0.000 0.927 117 K CB -0.192 32.320 32.500 0.019 0.000 0.713 117 K HN 0.071 nan 8.250 nan 0.000 0.443 118 D N 0.621 121.030 120.400 0.016 0.000 2.160 118 D HA -0.232 4.408 4.640 -0.001 0.000 0.189 118 D C 1.863 178.172 176.300 0.014 0.000 1.003 118 D CA 2.064 56.072 54.000 0.013 0.000 0.846 118 D CB -0.205 40.602 40.800 0.011 0.000 0.949 118 D HN 0.299 nan 8.370 nan 0.000 0.446 119 A N 0.149 122.978 122.820 0.015 0.000 1.930 119 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 119 A C 1.994 179.588 177.584 0.017 0.000 1.175 119 A CA 1.767 53.813 52.037 0.014 0.000 0.627 119 A CB -0.536 18.473 19.000 0.014 0.000 0.815 119 A HN 0.171 nan 8.150 nan 0.000 0.443 120 K N -0.616 119.797 120.400 0.020 0.000 2.026 120 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 120 K C 1.883 178.495 176.600 0.021 0.000 1.048 120 K CA 1.565 57.866 56.287 0.024 0.000 0.929 120 K CB -0.369 32.150 32.500 0.030 0.000 0.713 120 K HN 0.273 nan 8.250 nan 0.000 0.439 121 L N 1.143 122.377 121.223 0.019 0.000 2.013 121 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 121 L C 2.317 179.194 176.870 0.013 0.000 1.073 121 L CA 2.278 57.127 54.840 0.016 0.000 0.753 121 L CB -0.782 41.286 42.059 0.015 0.000 0.890 121 L HN 0.338 nan 8.230 nan 0.000 0.432 122 A N -1.183 121.644 122.820 0.012 0.000 1.908 122 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 122 A C 2.255 179.844 177.584 0.008 0.000 1.181 122 A CA 2.015 54.058 52.037 0.010 0.000 0.627 122 A CB -0.932 18.074 19.000 0.010 0.000 0.818 122 A HN 0.440 nan 8.150 nan 0.000 0.445 123 L N -0.205 121.026 121.223 0.012 0.000 2.046 123 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 123 L C 2.340 179.221 176.870 0.018 0.000 1.077 123 L CA 1.578 56.427 54.840 0.014 0.000 0.747 123 L CB -0.328 41.743 42.059 0.019 0.000 0.896 123 L HN 0.444 nan 8.230 nan 0.000 0.432 124 I N -0.826 119.756 120.570 0.019 0.000 2.208 124 I HA -0.371 3.798 4.170 -0.001 0.000 0.245 124 I C 2.387 178.499 176.117 -0.007 0.000 1.097 124 I CA 1.441 62.751 61.300 0.017 0.000 1.363 124 I CB -0.350 37.658 38.000 0.012 0.000 1.051 124 I HN 0.248 nan 8.210 nan 0.000 0.413 125 K N 0.134 120.526 120.400 -0.013 0.000 2.025 125 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 125 K C 2.169 178.748 176.600 -0.036 0.000 1.049 125 K CA 0.990 57.258 56.287 -0.032 0.000 0.933 125 K CB -0.167 32.327 32.500 -0.009 0.000 0.714 125 K HN 0.139 nan 8.250 nan 0.000 0.438 126 E N 1.559 121.750 120.200 -0.015 0.000 2.086 126 E HA -0.230 4.120 4.350 -0.001 0.000 0.200 126 E C 1.785 178.365 176.600 -0.034 0.000 1.012 126 E CA 1.656 58.047 56.400 -0.015 0.000 0.812 126 E CB 0.074 29.769 29.700 -0.009 0.000 0.743 126 E HN 0.256 nan 8.360 nan 0.000 0.453 127 K N -0.093 120.291 120.400 -0.027 0.000 2.031 127 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 127 K C 2.458 179.027 176.600 -0.052 0.000 1.049 127 K CA 1.009 57.273 56.287 -0.038 0.000 0.939 127 K CB -0.220 32.331 32.500 0.086 0.000 0.717 127 K HN 0.099 nan 8.250 nan 0.000 0.438 128 I N 1.576 122.110 120.570 -0.060 0.000 2.087 128 I HA -0.390 3.779 4.170 -0.001 0.000 0.240 128 I C 2.582 178.448 176.117 -0.417 0.000 1.054 128 I CA 1.568 62.655 61.300 -0.354 0.000 1.311 128 I CB -0.233 37.404 38.000 -0.605 0.000 1.024 128 I HN 0.157 nan 8.210 nan 0.000 0.402 129 K N 0.437 120.714 120.400 -0.205 0.000 2.057 129 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 129 K C 1.461 178.121 176.600 0.099 0.000 1.050 129 K CA 1.424 57.727 56.287 0.027 0.000 0.935 129 K CB 0.107 32.654 32.500 0.078 0.000 0.715 129 K HN 0.284 nan 8.250 nan 0.000 0.439 130 N N -0.537 118.161 118.700 -0.002 0.000 2.205 130 N HA 0.043 4.783 4.740 -0.001 0.000 0.201 130 N C 0.888 176.345 175.510 -0.088 0.000 1.128 130 N CA 0.233 53.279 53.050 -0.007 0.000 0.867 130 N CB 1.059 39.533 38.487 -0.021 0.000 0.996 130 N HN 0.182 nan 8.380 nan 0.000 0.503 131 R N -1.204 119.190 120.500 -0.177 0.000 3.749 131 R HA 0.133 4.472 4.340 -0.001 0.000 0.142 131 R C 1.040 177.116 176.300 -0.373 0.000 0.750 131 R CA 0.012 55.897 56.100 -0.359 0.000 1.004 131 R CB -0.040 29.889 30.300 -0.619 0.000 1.509 131 R HN -0.124 nan 8.270 nan 0.000 0.494 132 Y N 0.333 120.587 120.300 -0.077 0.000 2.130 132 Y HA -0.033 4.516 4.550 -0.001 0.000 0.287 132 Y C 2.088 178.070 175.900 0.137 0.000 1.124 132 Y CA 1.269 59.362 58.100 -0.011 0.000 1.118 132 Y CB -0.522 37.984 38.460 0.078 0.000 0.994 132 Y HN 0.050 nan 8.280 nan 0.000 0.497 133 F N -0.095 119.818 119.950 -0.063 0.000 2.095 133 F HA -0.125 4.402 4.527 -0.001 0.000 0.298 133 F C -0.397 175.171 175.800 -0.387 0.000 1.104 133 F CA 0.706 58.437 58.000 -0.448 0.000 1.232 133 F CB -2.485 35.792 39.000 -1.205 0.000 0.987 133 F HN 0.068 nan 8.300 nan 0.000 0.475 134 P HA -0.192 nan 4.420 nan 0.000 0.214 134 P C 1.696 179.009 177.300 0.022 0.000 1.163 134 P CA 2.583 65.773 63.100 0.150 0.000 0.889 134 P CB -0.241 31.529 31.700 0.115 0.000 0.790 135 A N -1.499 121.261 122.820 -0.099 0.000 1.908 135 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 135 A C 1.983 179.394 177.584 -0.288 0.000 1.181 135 A CA 1.689 53.583 52.037 -0.239 0.000 0.627 135 A CB -1.782 16.980 19.000 -0.397 0.000 0.818 135 A HN 0.086 nan 8.150 nan 0.000 0.445 136 F N -0.480 119.415 119.950 -0.091 0.000 2.293 136 F HA 0.030 4.557 4.527 -0.001 0.000 0.297 136 F C 2.269 177.978 175.800 -0.153 0.000 1.089 136 F CA 1.300 59.195 58.000 -0.175 0.000 1.377 136 F CB -0.491 38.419 39.000 -0.150 0.000 1.051 136 F HN 0.325 nan 8.300 nan 0.000 0.511 137 E N 0.845 121.093 120.200 0.080 0.000 2.110 137 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 137 E C 2.180 178.789 176.600 0.015 0.000 0.988 137 E CA 1.365 57.808 56.400 0.072 0.000 0.804 137 E CB -0.146 29.690 29.700 0.226 0.000 0.745 137 E HN 0.256 nan 8.360 nan 0.000 0.458 138 K N -0.414 119.983 120.400 -0.005 0.000 2.057 138 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 138 K C 1.940 178.481 176.600 -0.098 0.000 1.049 138 K CA 1.302 57.564 56.287 -0.041 0.000 0.931 138 K CB -0.026 32.451 32.500 -0.038 0.000 0.714 138 K HN 0.051 nan 8.250 nan 0.000 0.440 139 V N 1.703 121.542 119.914 -0.125 0.000 2.255 139 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 139 V C 2.338 178.195 176.094 -0.395 0.000 1.051 139 V CA 1.780 63.973 62.300 -0.178 0.000 1.018 139 V CB -0.403 31.295 31.823 -0.209 0.000 0.641 139 V HN 0.314 nan 8.190 nan 0.000 0.445 140 L N -0.221 120.841 121.223 -0.267 0.000 2.042 140 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 140 L C 2.588 179.284 176.870 -0.290 0.000 1.076 140 L CA 2.208 56.876 54.840 -0.287 0.000 0.749 140 L CB -0.564 41.451 42.059 -0.073 0.000 0.893 140 L HN 0.323 nan 8.230 nan 0.000 0.432 141 K N -0.143 120.156 120.400 -0.169 0.000 2.097 141 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 141 K C 2.319 178.852 176.600 -0.112 0.000 1.049 141 K CA 1.658 57.885 56.287 -0.100 0.000 0.933 141 K CB -0.065 32.406 32.500 -0.049 0.000 0.717 141 K HN 0.394 nan 8.250 nan 0.000 0.442 142 S N 0.426 116.029 115.700 -0.161 0.000 2.345 142 S HA -0.206 4.264 4.470 -0.001 0.000 0.220 142 S C 2.060 176.640 174.600 -0.033 0.000 1.031 142 S CA 1.371 59.518 58.200 -0.087 0.000 0.996 142 S CB -0.807 62.356 63.200 -0.062 0.000 0.882 142 S HN 0.719 nan 8.310 nan 0.000 0.445 143 H N -0.061 119.037 119.070 0.047 0.000 2.497 143 H HA 0.482 5.038 4.556 -0.001 0.000 0.282 143 H C 1.751 177.099 175.328 0.034 0.000 1.003 143 H CA 0.366 56.442 56.048 0.048 0.000 1.307 143 H CB -0.941 28.862 29.762 0.068 0.000 1.437 143 H HN 0.630 nan 8.280 nan 0.000 0.544 144 G N -0.055 108.848 108.800 0.173 0.000 2.179 144 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 144 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 144 G C 0.146 175.162 174.900 0.194 0.000 0.977 144 G CA 0.340 45.521 45.100 0.135 0.000 0.641 144 G HN 0.617 nan 8.290 nan 0.000 0.533 145 Q N -0.394 119.656 119.800 0.417 0.000 2.318 145 Q HA 0.442 4.782 4.340 -0.001 0.000 0.222 145 Q C 0.452 176.497 176.000 0.075 0.000 1.003 145 Q CA -0.283 55.612 55.803 0.153 0.000 0.936 145 Q CB 0.491 29.205 28.738 -0.041 0.000 1.204 145 Q HN 0.109 nan 8.270 nan 0.000 0.524 146 D N -0.833 119.498 120.400 -0.116 0.000 2.355 146 D HA 0.039 4.679 4.640 -0.001 0.000 0.218 146 D C -0.671 175.287 176.300 -0.570 0.000 1.004 146 D CA 0.941 54.716 54.000 -0.376 0.000 0.880 146 D CB 0.261 40.700 40.800 -0.601 0.000 0.911 146 D HN 0.260 nan 8.370 nan 0.000 0.528 147 Y N -1.000 119.338 120.300 0.062 0.000 2.605 147 Y HA 0.338 4.887 4.550 -0.001 0.000 0.343 147 Y C 1.053 177.023 175.900 0.117 0.000 1.036 147 Y CA -0.961 57.172 58.100 0.056 0.000 1.065 147 Y CB 1.054 39.523 38.460 0.015 0.000 1.288 147 Y HN -0.359 nan 8.280 nan 0.000 0.481 148 L N 0.413 121.829 121.223 0.322 0.000 2.017 148 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 148 L C -0.263 176.863 176.870 0.426 0.000 1.073 148 L CA 1.126 56.197 54.840 0.385 0.000 0.745 148 L CB -0.009 42.256 42.059 0.343 0.000 0.894 148 L HN 0.316 nan 8.230 nan 0.000 0.432 149 V N -0.766 119.299 119.914 0.252 0.000 2.531 149 V HA 0.508 4.628 4.120 -0.001 0.000 0.301 149 V C 0.630 176.744 176.094 0.032 0.000 1.034 149 V CA -0.344 62.043 62.300 0.146 0.000 0.865 149 V CB 1.078 32.976 31.823 0.125 0.000 0.995 149 V HN 0.416 nan 8.190 nan 0.000 0.424 150 G N 4.407 113.187 108.800 -0.034 0.000 2.249 150 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.273 150 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.273 150 G C 0.693 175.583 174.900 -0.017 0.000 1.036 150 G CA 0.837 45.919 45.100 -0.030 0.000 0.824 150 G HN 1.298 nan 8.290 nan 0.000 0.504 151 N N -1.872 116.816 118.700 -0.020 0.000 2.732 151 N HA -0.211 4.529 4.740 -0.001 0.000 0.250 151 N C 0.483 176.111 175.510 0.196 0.000 1.097 151 N CA 2.610 55.708 53.050 0.080 0.000 0.812 151 N CB -0.815 37.690 38.487 0.031 0.000 1.148 151 N HN 1.356 nan 8.380 nan 0.000 0.572 152 K N -1.445 118.989 120.400 0.056 0.000 2.480 152 K HA 0.615 4.935 4.320 -0.001 0.000 0.258 152 K C -0.421 175.845 176.600 -0.556 0.000 0.990 152 K CA -1.148 55.014 56.287 -0.210 0.000 0.857 152 K CB 1.120 33.540 32.500 -0.134 0.000 1.384 152 K HN -0.024 nan 8.250 nan 0.000 0.446 153 L N 1.964 122.601 121.223 -0.976 0.000 2.559 153 L HA 0.173 4.513 4.340 -0.001 0.000 0.282 153 L C -0.537 176.141 176.870 -0.320 0.000 1.232 153 L CA 1.448 55.825 54.840 -0.772 0.000 0.885 153 L CB 0.287 42.018 42.059 -0.547 0.000 1.131 153 L HN 0.917 nan 8.230 nan 0.000 0.498 154 S N 3.873 119.453 115.700 -0.200 0.000 2.638 154 S HA 0.509 4.978 4.470 -0.001 0.000 0.274 154 S C 0.744 175.250 174.600 -0.157 0.000 1.157 154 S CA -0.406 57.719 58.200 -0.125 0.000 0.826 154 S CB 1.267 64.434 63.200 -0.056 0.000 1.139 154 S HN 0.832 nan 8.310 nan 0.000 0.474 155 R N 0.577 120.950 120.500 -0.213 0.000 2.154 155 R HA -0.112 4.228 4.340 -0.001 0.000 0.248 155 R C 1.981 178.012 176.300 -0.448 0.000 1.155 155 R CA 1.788 57.642 56.100 -0.409 0.000 0.979 155 R CB -1.320 28.724 30.300 -0.427 0.000 0.869 155 R HN 0.694 nan 8.270 nan 0.000 0.452 156 A N 2.036 124.759 122.820 -0.161 0.000 1.908 156 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 156 A C 1.702 179.242 177.584 -0.074 0.000 1.181 156 A CA 1.879 53.909 52.037 -0.012 0.000 0.627 156 A CB -0.498 18.604 19.000 0.169 0.000 0.818 156 A HN 0.463 nan 8.150 nan 0.000 0.445 157 D N 0.127 120.493 120.400 -0.057 0.000 2.097 157 D HA -0.138 4.502 4.640 -0.001 0.000 0.195 157 D C 1.970 178.224 176.300 -0.077 0.000 0.989 157 D CA 1.270 55.253 54.000 -0.030 0.000 0.827 157 D CB -0.336 40.510 40.800 0.076 0.000 0.966 157 D HN 0.349 nan 8.370 nan 0.000 0.456 158 I N 1.377 121.871 120.570 -0.128 0.000 2.179 158 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 158 I C 2.344 178.365 176.117 -0.161 0.000 1.088 158 I CA 1.354 62.600 61.300 -0.090 0.000 1.357 158 I CB -1.329 36.597 38.000 -0.125 0.000 1.051 158 I HN 0.105 nan 8.210 nan 0.000 0.409 159 H N 0.231 119.206 119.070 -0.158 0.000 2.353 159 H HA -0.120 4.435 4.556 -0.001 0.000 0.300 159 H C 2.117 177.254 175.328 -0.319 0.000 1.090 159 H CA 1.183 57.085 56.048 -0.243 0.000 1.327 159 H CB -0.567 29.096 29.762 -0.165 0.000 1.383 159 H HN 0.207 nan 8.280 nan 0.000 0.508 160 L N 0.414 121.533 121.223 -0.174 0.000 2.027 160 L HA -0.091 4.249 4.340 -0.001 0.000 0.206 160 L C 2.383 179.087 176.870 -0.278 0.000 1.074 160 L CA 1.148 55.806 54.840 -0.303 0.000 0.745 160 L CB -0.834 40.961 42.059 -0.439 0.000 0.898 160 L HN -0.030 nan 8.230 nan 0.000 0.433 161 V N 0.261 120.045 119.914 -0.217 0.000 2.287 161 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 161 V C 2.649 178.584 176.094 -0.265 0.000 1.053 161 V CA 2.049 64.272 62.300 -0.129 0.000 1.027 161 V CB -0.705 31.154 31.823 0.061 0.000 0.646 161 V HN 0.677 nan 8.190 nan 0.000 0.447 162 E N -0.177 119.571 120.200 -0.753 0.000 2.086 162 E HA -0.315 4.035 4.350 -0.001 0.000 0.200 162 E C 2.188 178.158 176.600 -1.051 0.000 1.012 162 E CA 2.024 57.514 56.400 -1.515 0.000 0.812 162 E CB -0.217 28.307 29.700 -1.960 0.000 0.743 162 E HN 0.447 nan 8.360 nan 0.000 0.453 163 L N 0.950 121.784 121.223 -0.649 0.000 2.046 163 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 163 L C 2.269 179.028 176.870 -0.184 0.000 1.077 163 L CA 1.525 56.139 54.840 -0.375 0.000 0.747 163 L CB -0.441 41.518 42.059 -0.166 0.000 0.896 163 L HN 0.251 nan 8.230 nan 0.000 0.432 164 L N -1.754 119.371 121.223 -0.163 0.000 2.013 164 L HA -0.298 4.041 4.340 -0.001 0.000 0.212 164 L C 2.413 179.215 176.870 -0.113 0.000 1.073 164 L CA 1.666 56.440 54.840 -0.110 0.000 0.753 164 L CB -0.971 40.959 42.059 -0.215 0.000 0.890 164 L HN 0.259 nan 8.230 nan 0.000 0.432 165 Y N -1.770 118.456 120.300 -0.124 0.000 2.574 165 Y HA -0.199 4.350 4.550 -0.001 0.000 0.294 165 Y C 2.125 178.101 175.900 0.127 0.000 1.142 165 Y CA 0.809 58.911 58.100 0.004 0.000 1.314 165 Y CB -0.208 38.301 38.460 0.081 0.000 0.991 165 Y HN 0.139 nan 8.280 nan 0.000 0.555 166 Y N -2.717 117.663 120.300 0.134 0.000 2.448 166 Y HA -0.032 4.517 4.550 -0.001 0.000 0.289 166 Y C 2.263 178.203 175.900 0.067 0.000 1.114 166 Y CA -0.293 57.858 58.100 0.085 0.000 1.235 166 Y CB -1.003 37.477 38.460 0.034 0.000 1.045 166 Y HN -0.113 nan 8.280 nan 0.000 0.554 167 V N 0.257 120.296 119.914 0.209 0.000 2.453 167 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 167 V C 2.381 178.557 176.094 0.137 0.000 1.048 167 V CA 1.955 64.354 62.300 0.165 0.000 1.049 167 V CB -0.307 31.670 31.823 0.257 0.000 0.672 167 V HN 0.367 nan 8.190 nan 0.000 0.457 168 E N 0.387 120.652 120.200 0.108 0.000 2.051 168 E HA -0.272 4.077 4.350 -0.001 0.000 0.192 168 E C 2.134 178.793 176.600 0.098 0.000 0.991 168 E CA 1.692 58.136 56.400 0.074 0.000 0.799 168 E CB -0.041 29.659 29.700 -0.000 0.000 0.748 168 E HN 0.714 nan 8.360 nan 0.000 0.449 169 E N 0.621 120.904 120.200 0.138 0.000 2.085 169 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 169 E C 2.263 178.916 176.600 0.088 0.000 0.994 169 E CA 0.992 57.465 56.400 0.122 0.000 0.801 169 E CB -0.060 29.729 29.700 0.149 0.000 0.743 169 E HN 0.297 nan 8.360 nan 0.000 0.453 170 L N 0.218 121.495 121.223 0.090 0.000 2.023 170 L HA -0.080 4.259 4.340 -0.001 0.000 0.205 170 L C 0.301 177.204 176.870 0.054 0.000 1.073 170 L CA 0.927 55.805 54.840 0.063 0.000 0.745 170 L CB 0.553 42.648 42.059 0.059 0.000 0.900 170 L HN 0.080 nan 8.230 nan 0.000 0.435 171 D N -2.093 118.345 120.400 0.064 0.000 2.591 171 D HA 0.059 4.698 4.640 -0.001 0.000 0.222 171 D C 0.406 176.753 176.300 0.078 0.000 1.360 171 D CA 0.101 54.137 54.000 0.061 0.000 0.967 171 D CB 1.348 42.178 40.800 0.051 0.000 1.456 171 D HN 0.084 nan 8.370 nan 0.000 0.588 172 S N 1.335 117.077 115.700 0.070 0.000 2.561 172 S HA -0.081 4.389 4.470 -0.001 0.000 0.225 172 S C 1.592 176.241 174.600 0.081 0.000 0.977 172 S CA 0.744 58.986 58.200 0.070 0.000 0.926 172 S CB -0.248 62.982 63.200 0.049 0.000 0.769 172 S HN 0.391 nan 8.310 nan 0.000 0.533 173 S N 1.293 117.042 115.700 0.082 0.000 2.562 173 S HA 0.230 4.700 4.470 -0.001 0.000 0.221 173 S C 1.545 176.225 174.600 0.133 0.000 0.975 173 S CA -0.095 58.156 58.200 0.085 0.000 0.918 173 S CB -0.673 62.564 63.200 0.062 0.000 0.772 173 S HN 0.537 nan 8.310 nan 0.000 0.531 174 L N 0.505 121.837 121.223 0.181 0.000 2.131 174 L HA 0.251 4.590 4.340 -0.001 0.000 0.206 174 L C 2.449 179.632 176.870 0.520 0.000 1.087 174 L CA 0.909 55.919 54.840 0.283 0.000 0.767 174 L CB -0.444 41.734 42.059 0.198 0.000 0.917 174 L HN 0.313 nan 8.230 nan 0.000 0.441 175 I N 0.352 121.193 120.570 0.451 0.000 3.083 175 I HA -0.232 3.937 4.170 -0.001 0.000 0.273 175 I C 2.521 178.822 176.117 0.305 0.000 1.297 175 I CA 0.780 62.306 61.300 0.377 0.000 1.452 175 I CB 0.096 38.152 38.000 0.093 0.000 1.078 175 I HN 0.362 nan 8.210 nan 0.000 0.484 176 S N -0.469 115.354 115.700 0.205 0.000 2.387 176 S HA -0.169 4.301 4.470 -0.001 0.000 0.230 176 S C 1.569 176.155 174.600 -0.023 0.000 1.035 176 S CA 1.581 59.824 58.200 0.072 0.000 1.014 176 S CB -0.515 62.714 63.200 0.048 0.000 0.836 176 S HN 0.421 nan 8.310 nan 0.000 0.466 177 S N 0.957 116.566 115.700 -0.151 0.000 2.552 177 S HA 0.468 4.938 4.470 -0.001 0.000 0.246 177 S C -0.932 173.175 174.600 -0.821 0.000 1.019 177 S CA -0.576 57.346 58.200 -0.462 0.000 1.045 177 S CB -0.501 62.360 63.200 -0.566 0.000 0.784 177 S HN 0.507 nan 8.310 nan 0.000 0.453 178 F N 1.432 121.372 119.950 -0.017 0.000 2.794 178 F HA 0.329 4.855 4.527 -0.001 0.000 0.353 178 F C -2.084 173.664 175.800 -0.088 0.000 1.371 178 F CA -2.044 55.921 58.000 -0.057 0.000 1.173 178 F CB 1.240 40.172 39.000 -0.112 0.000 1.693 178 F HN -0.028 nan 8.300 nan 0.000 0.606 179 P HA -0.132 nan 4.420 nan 0.000 0.218 179 P C 1.608 178.904 177.300 -0.006 0.000 1.149 179 P CA 1.370 64.470 63.100 -0.000 0.000 0.817 179 P CB 0.550 32.239 31.700 -0.019 0.000 0.785 180 L N -1.336 119.890 121.223 0.005 0.000 2.201 180 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 180 L C 2.767 179.609 176.870 -0.046 0.000 1.105 180 L CA 0.914 55.744 54.840 -0.017 0.000 0.775 180 L CB -0.858 41.195 42.059 -0.010 0.000 0.913 180 L HN -0.098 nan 8.230 nan 0.000 0.440 181 L N -0.300 120.887 121.223 -0.060 0.000 2.044 181 L HA -0.161 4.179 4.340 -0.001 0.000 0.205 181 L C 2.656 179.441 176.870 -0.142 0.000 1.075 181 L CA 1.296 56.040 54.840 -0.160 0.000 0.747 181 L CB -0.507 41.354 42.059 -0.330 0.000 0.903 181 L HN 0.248 nan 8.230 nan 0.000 0.435 182 K N 0.499 120.843 120.400 -0.094 0.000 2.032 182 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 182 K C 2.245 178.808 176.600 -0.061 0.000 1.048 182 K CA 1.560 57.801 56.287 -0.078 0.000 0.927 182 K CB -0.379 32.096 32.500 -0.042 0.000 0.712 182 K HN 0.260 nan 8.250 nan 0.000 0.441 183 A N 1.918 124.709 122.820 -0.049 0.000 1.865 183 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 183 A C 2.208 179.763 177.584 -0.048 0.000 1.191 183 A CA 1.431 53.442 52.037 -0.043 0.000 0.623 183 A CB -0.722 18.252 19.000 -0.043 0.000 0.826 183 A HN 0.258 nan 8.150 nan 0.000 0.444 184 L N 0.065 121.251 121.223 -0.062 0.000 2.013 184 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 184 L C 2.327 179.183 176.870 -0.023 0.000 1.073 184 L CA 2.741 57.547 54.840 -0.056 0.000 0.753 184 L CB -0.580 41.437 42.059 -0.070 0.000 0.890 184 L HN 0.479 nan 8.230 nan 0.000 0.432 185 K N -1.508 118.864 120.400 -0.046 0.000 2.063 185 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 185 K C 1.827 178.461 176.600 0.056 0.000 1.048 185 K CA 2.053 58.330 56.287 -0.018 0.000 0.928 185 K CB -0.174 32.254 32.500 -0.120 0.000 0.713 185 K HN 0.480 nan 8.250 nan 0.000 0.442 186 T N 0.507 115.076 114.554 0.025 0.000 2.770 186 T HA -0.057 4.292 4.350 -0.001 0.000 0.263 186 T C 1.823 176.559 174.700 0.060 0.000 1.039 186 T CA 0.819 62.949 62.100 0.050 0.000 1.142 186 T CB -0.176 68.705 68.868 0.021 0.000 0.868 186 T HN 0.279 nan 8.240 nan 0.000 0.435 187 R N 0.399 120.918 120.500 0.031 0.000 2.136 187 R HA -0.135 4.205 4.340 -0.001 0.000 0.242 187 R C 2.343 178.695 176.300 0.086 0.000 1.131 187 R CA 1.641 57.761 56.100 0.033 0.000 0.937 187 R CB -0.537 29.748 30.300 -0.024 0.000 0.863 187 R HN 0.311 nan 8.270 nan 0.000 0.435 188 I N 0.304 120.943 120.570 0.114 0.000 2.286 188 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 188 I C 2.182 178.389 176.117 0.150 0.000 1.104 188 I CA 1.265 62.657 61.300 0.153 0.000 1.397 188 I CB -1.217 36.885 38.000 0.169 0.000 1.072 188 I HN 0.074 nan 8.210 nan 0.000 0.417 189 S N 1.525 117.332 115.700 0.179 0.000 2.440 189 S HA -0.146 4.323 4.470 -0.001 0.000 0.238 189 S C 1.485 176.146 174.600 0.101 0.000 1.010 189 S CA 1.091 59.398 58.200 0.179 0.000 0.972 189 S CB -0.310 63.053 63.200 0.272 0.000 0.774 189 S HN 0.460 nan 8.310 nan 0.000 0.501 190 N N 0.701 119.452 118.700 0.086 0.000 2.336 190 N HA 0.232 4.972 4.740 -0.001 0.000 0.189 190 N C -0.206 175.333 175.510 0.048 0.000 1.113 190 N CA 0.078 53.163 53.050 0.058 0.000 0.858 190 N CB -0.104 38.413 38.487 0.050 0.000 0.970 190 N HN 0.370 nan 8.380 nan 0.000 0.471 191 L N 1.667 122.924 121.223 0.056 0.000 2.410 191 L HA 0.120 4.459 4.340 -0.001 0.000 0.273 191 L C -0.982 175.896 176.870 0.013 0.000 1.144 191 L CA -1.339 53.525 54.840 0.039 0.000 0.863 191 L CB 0.732 42.817 42.059 0.044 0.000 1.140 191 L HN -0.105 nan 8.230 nan 0.000 0.463 192 P HA -0.250 nan 4.420 nan 0.000 0.219 192 P C 1.498 178.785 177.300 -0.022 0.000 1.158 192 P CA 1.924 65.018 63.100 -0.009 0.000 0.895 192 P CB -0.085 31.608 31.700 -0.013 0.000 0.792 193 T N -3.121 111.413 114.554 -0.034 0.000 2.777 193 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 193 T C 1.830 176.499 174.700 -0.053 0.000 1.040 193 T CA 1.434 63.501 62.100 -0.055 0.000 1.141 193 T CB -1.422 67.395 68.868 -0.086 0.000 0.868 193 T HN -0.074 nan 8.240 nan 0.000 0.444 194 V N 1.683 121.568 119.914 -0.048 0.000 2.407 194 V HA -0.040 4.079 4.120 -0.001 0.000 0.245 194 V C 2.771 178.841 176.094 -0.041 0.000 1.041 194 V CA 1.422 63.688 62.300 -0.058 0.000 1.040 194 V CB -0.704 31.112 31.823 -0.012 0.000 0.671 194 V HN 0.444 nan 8.190 nan 0.000 0.455 195 K N 0.817 121.206 120.400 -0.019 0.000 2.034 195 K HA -0.316 4.004 4.320 -0.001 0.000 0.214 195 K C 2.312 178.886 176.600 -0.044 0.000 1.051 195 K CA 2.367 58.641 56.287 -0.022 0.000 0.931 195 K CB -0.216 32.281 32.500 -0.004 0.000 0.715 195 K HN 0.404 nan 8.250 nan 0.000 0.446 196 K N -0.391 119.990 120.400 -0.032 0.000 2.097 196 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 196 K C 2.059 178.634 176.600 -0.043 0.000 1.049 196 K CA 1.469 57.734 56.287 -0.037 0.000 0.933 196 K CB -0.261 32.222 32.500 -0.028 0.000 0.717 196 K HN 0.131 nan 8.250 nan 0.000 0.442 197 F N 1.350 121.169 119.950 -0.219 0.000 2.146 197 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 197 F C 1.538 177.139 175.800 -0.333 0.000 1.096 197 F CA 1.125 58.946 58.000 -0.299 0.000 1.275 197 F CB -0.066 38.676 39.000 -0.430 0.000 1.008 197 F HN -0.049 nan 8.300 nan 0.000 0.480 198 L N -0.227 120.798 121.223 -0.329 0.000 2.275 198 L HA -0.126 4.214 4.340 -0.001 0.000 0.215 198 L C 1.118 177.829 176.870 -0.266 0.000 1.119 198 L CA 0.590 55.203 54.840 -0.377 0.000 0.790 198 L CB -0.663 41.233 42.059 -0.272 0.000 0.919 198 L HN 0.156 nan 8.230 nan 0.000 0.443 199 Q N -0.200 119.481 119.800 -0.200 0.000 2.382 199 Q HA 0.207 4.547 4.340 -0.001 0.000 0.229 199 Q C -2.041 173.865 176.000 -0.158 0.000 1.006 199 Q CA -1.909 53.813 55.803 -0.136 0.000 0.916 199 Q CB 0.262 28.945 28.738 -0.091 0.000 1.235 199 Q HN -0.049 nan 8.270 nan 0.000 0.512 200 P HA 0.009 nan 4.420 nan 0.000 0.271 200 P C 0.350 177.588 177.300 -0.102 0.000 1.244 200 P CA 0.551 63.590 63.100 -0.102 0.000 0.793 200 P CB 0.344 32.004 31.700 -0.066 0.000 0.984 201 G N -0.544 108.201 108.800 -0.091 0.000 2.304 201 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.252 201 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.252 201 G C 0.565 175.408 174.900 -0.094 0.000 1.014 201 G CA 0.544 45.597 45.100 -0.077 0.000 0.619 201 G HN 0.910 nan 8.290 nan 0.000 0.525 202 S N 1.093 116.705 115.700 -0.148 0.000 2.596 202 S HA 0.498 4.968 4.470 -0.001 0.000 0.260 202 S C -0.566 173.960 174.600 -0.124 0.000 1.336 202 S CA 0.015 58.115 58.200 -0.167 0.000 0.993 202 S CB 1.255 64.257 63.200 -0.330 0.000 0.923 202 S HN 0.115 nan 8.310 nan 0.000 0.567 203 P HA 0.048 nan 4.420 nan 0.000 0.230 203 P C 0.510 177.905 177.300 0.158 0.000 1.158 203 P CA 0.300 63.481 63.100 0.134 0.000 0.769 203 P CB -0.091 31.749 31.700 0.233 0.000 0.807 204 R N 1.190 121.581 120.500 -0.182 0.000 2.678 204 R HA -0.008 4.332 4.340 -0.001 0.000 0.264 204 R C 0.102 176.366 176.300 -0.060 0.000 0.995 204 R CA 0.687 56.601 56.100 -0.310 0.000 1.098 204 R CB 0.254 29.937 30.300 -1.028 0.000 0.949 204 R HN -0.138 nan 8.270 nan 0.000 0.422 205 K N 4.181 124.618 120.400 0.062 0.000 2.221 205 K HA 0.488 4.807 4.320 -0.001 0.000 0.243 205 K C -2.332 174.280 176.600 0.020 0.000 0.968 205 K CA -2.131 54.182 56.287 0.044 0.000 0.846 205 K CB 1.566 34.112 32.500 0.077 0.000 1.141 205 K HN 0.516 nan 8.250 nan 0.000 0.434 206 P HA 0.355 nan 4.420 nan 0.000 0.279 206 P C -2.582 174.680 177.300 -0.063 0.000 1.276 206 P CA -1.727 61.355 63.100 -0.029 0.000 0.801 206 P CB -0.459 31.213 31.700 -0.046 0.000 1.127 207 P HA 0.120 nan 4.420 nan 0.000 0.268 207 P C -2.071 175.156 177.300 -0.123 0.000 1.208 207 P CA -0.592 62.456 63.100 -0.087 0.000 0.777 207 P CB -1.303 30.373 31.700 -0.039 0.000 0.875 208 P HA 0.102 nan 4.420 nan 0.000 0.275 208 P C -0.896 176.383 177.300 -0.034 0.000 1.227 208 P CA 0.198 63.229 63.100 -0.115 0.000 0.781 208 P CB 0.834 32.525 31.700 -0.016 0.000 0.906 209 D N 1.498 121.907 120.400 0.015 0.000 2.553 209 D HA 0.138 4.778 4.640 -0.001 0.000 0.249 209 D C 0.829 177.130 176.300 0.002 0.000 1.062 209 D CA -0.633 53.369 54.000 0.002 0.000 1.085 209 D CB 1.124 41.925 40.800 0.003 0.000 1.350 209 D HN 0.245 nan 8.370 nan 0.000 0.575 210 E N 0.101 120.294 120.200 -0.012 0.000 2.086 210 E HA -0.182 4.167 4.350 -0.001 0.000 0.205 210 E C 2.037 178.628 176.600 -0.015 0.000 1.027 210 E CA 1.426 57.815 56.400 -0.019 0.000 0.830 210 E CB -0.218 29.475 29.700 -0.011 0.000 0.751 210 E HN 0.503 nan 8.360 nan 0.000 0.456 211 I N -0.117 120.455 120.570 0.005 0.000 2.761 211 I HA -0.203 3.967 4.170 -0.001 0.000 0.261 211 I C 2.395 178.520 176.117 0.015 0.000 1.198 211 I CA 0.520 61.823 61.300 0.005 0.000 1.482 211 I CB -0.218 37.788 38.000 0.010 0.000 1.100 211 I HN 0.048 nan 8.210 nan 0.000 0.445 212 Y N 1.415 121.659 120.300 -0.094 0.000 2.163 212 Y HA -0.178 4.371 4.550 -0.001 0.000 0.288 212 Y C 2.392 178.186 175.900 -0.176 0.000 1.136 212 Y CA 1.431 59.462 58.100 -0.115 0.000 1.147 212 Y CB -0.337 38.068 38.460 -0.092 0.000 0.987 212 Y HN -0.145 nan 8.280 nan 0.000 0.509 213 V N 1.832 121.604 119.914 -0.236 0.000 2.295 213 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 213 V C 2.196 178.118 176.094 -0.286 0.000 1.049 213 V CA 2.547 64.562 62.300 -0.475 0.000 1.024 213 V CB -0.711 30.863 31.823 -0.414 0.000 0.648 213 V HN 0.512 nan 8.190 nan 0.000 0.447 214 R N -0.719 119.731 120.500 -0.084 0.000 2.317 214 R HA 0.087 4.427 4.340 -0.001 0.000 0.208 214 R C 1.677 177.952 176.300 -0.041 0.000 0.914 214 R CA 0.718 56.847 56.100 0.048 0.000 1.060 214 R CB -0.522 29.821 30.300 0.072 0.000 1.015 214 R HN 0.328 nan 8.270 nan 0.000 0.498 215 T N 0.650 115.114 114.554 -0.150 0.000 2.851 215 T HA -0.008 4.342 4.350 -0.001 0.000 0.262 215 T C 1.861 176.375 174.700 -0.309 0.000 1.043 215 T CA 1.126 63.113 62.100 -0.188 0.000 1.140 215 T CB 0.065 68.819 68.868 -0.190 0.000 0.872 215 T HN 0.037 nan 8.240 nan 0.000 0.446 216 V N 0.222 119.842 119.914 -0.490 0.000 2.323 216 V HA -0.122 3.998 4.120 -0.001 0.000 0.244 216 V C 1.993 177.924 176.094 -0.271 0.000 1.041 216 V CA 1.459 63.368 62.300 -0.651 0.000 1.025 216 V CB -0.756 30.627 31.823 -0.733 0.000 0.656 216 V HN 0.562 nan 8.190 nan 0.000 0.451 217 Y N 0.591 120.867 120.300 -0.040 0.000 2.165 217 Y HA -0.283 4.267 4.550 -0.001 0.000 0.286 217 Y C 2.621 178.502 175.900 -0.032 0.000 1.155 217 Y CA 1.752 59.880 58.100 0.047 0.000 1.164 217 Y CB -0.349 38.140 38.460 0.049 0.000 0.978 217 Y HN 0.300 nan 8.280 nan 0.000 0.513 218 N N 0.339 119.076 118.700 0.061 0.000 2.137 218 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 218 N C 1.491 176.951 175.510 -0.083 0.000 1.017 218 N CA 1.521 54.563 53.050 -0.014 0.000 0.859 218 N CB -0.334 38.127 38.487 -0.044 0.000 1.002 218 N HN 0.321 nan 8.380 nan 0.000 0.428 219 I N -1.122 119.313 120.570 -0.225 0.000 2.406 219 I HA -0.093 4.077 4.170 -0.001 0.000 0.249 219 I C 0.066 175.920 176.117 -0.439 0.000 1.122 219 I CA 0.452 61.517 61.300 -0.392 0.000 1.431 219 I CB 0.016 37.673 38.000 -0.572 0.000 1.087 219 I HN -0.073 nan 8.210 nan 0.000 0.424 220 F N 0.000 119.972 119.950 0.037 0.000 2.286 220 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 220 F CA 0.000 58.031 58.000 0.052 0.000 1.383 220 F CB 0.000 39.026 39.000 0.043 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574