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 2g3o_1_D DATA FIRST_RESID 2 DATA SEQUENCE PAMKIECRIT GTLNGVEFEL VGGGEGTPEQ GRMTNKMKST KGALTFSPYL DATA SEQUENCE LSHVMXXXFY HFGTYPSGYE NPFLHAINNG GYTNTRIEKY EDGGVLHVSF DATA SEQUENCE SYRYEAGRVI GDFKVVGTGF PEDSVIFTDK IIRSNATVEH LHPMGDNVLV DATA SEQUENCE GSFARTFSLR DGGYYSFVVD SHMHFKSAIH PSILQNGGPM FAFRRVEELH DATA SEQUENCE SNTELGIVEY QHAFKTPI 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 0.000 177.335 177.300 0.058 0.000 1.155 2 P CA 0.000 63.129 63.100 0.048 0.000 0.800 2 P CB 0.000 31.723 31.700 0.038 0.000 0.726 3 A N 0.457 123.299 122.820 0.037 0.000 2.274 3 A HA 0.705 5.016 4.320 -0.016 0.000 0.309 3 A C 0.276 177.881 177.584 0.035 0.000 1.226 3 A CA -0.210 51.841 52.037 0.024 0.000 0.853 3 A CB 0.114 19.101 19.000 -0.022 0.000 1.146 3 A HN 0.743 nan 8.150 nan 0.000 0.518 4 M N 2.635 122.288 119.600 0.089 0.000 2.211 4 M HA 0.398 4.868 4.480 -0.016 0.000 0.356 4 M C 0.757 177.071 176.300 0.023 0.000 1.216 4 M CA -0.013 55.361 55.300 0.124 0.000 1.134 4 M CB 0.638 33.434 32.600 0.328 0.000 1.564 4 M HN 0.765 nan 8.290 nan 0.000 0.463 5 K N 5.214 125.624 120.400 0.015 0.000 2.298 5 K HA 0.528 4.839 4.320 -0.016 0.000 0.280 5 K C -0.850 175.717 176.600 -0.055 0.000 1.032 5 K CA -0.109 56.154 56.287 -0.038 0.000 0.958 5 K CB 0.032 32.522 32.500 -0.017 0.000 0.978 5 K HN 0.775 nan 8.250 nan 0.000 0.472 6 I N 1.886 122.364 120.570 -0.153 0.000 2.378 6 I HA 0.506 4.666 4.170 -0.016 0.000 0.291 6 I C 0.520 176.549 176.117 -0.147 0.000 0.992 6 I CA -0.742 60.409 61.300 -0.248 0.000 1.154 6 I CB 1.937 39.609 38.000 -0.546 0.000 1.315 6 I HN 0.845 nan 8.210 nan 0.000 0.448 7 E N 4.625 124.788 120.200 -0.062 0.000 2.187 7 E HA 0.593 4.933 4.350 -0.016 0.000 0.268 7 E C -1.488 175.137 176.600 0.042 0.000 0.896 7 E CA -0.561 55.829 56.400 -0.018 0.000 0.766 7 E CB 2.136 31.829 29.700 -0.012 0.000 1.142 7 E HN 0.737 nan 8.360 nan 0.000 0.408 8 C N 1.425 120.728 119.300 0.006 0.000 2.698 8 C HA 1.034 5.484 4.460 -0.016 0.000 0.309 8 C C -0.112 174.794 174.990 -0.138 0.000 1.186 8 C CA 0.432 59.415 59.018 -0.057 0.000 1.474 8 C CB 0.600 28.398 27.740 0.096 0.000 2.020 8 C HN 1.305 nan 8.230 nan 0.000 0.474 9 R N 4.203 124.538 120.500 -0.274 0.000 2.532 9 R HA 0.859 5.189 4.340 -0.016 0.000 0.297 9 R C -1.495 174.668 176.300 -0.228 0.000 0.984 9 R CA -0.294 55.688 56.100 -0.195 0.000 0.884 9 R CB 0.892 31.094 30.300 -0.163 0.000 1.182 9 R HN 0.829 nan 8.270 nan 0.000 0.442 10 I N 2.777 123.296 120.570 -0.086 0.000 2.389 10 I HA 0.537 4.697 4.170 -0.016 0.000 0.288 10 I C 0.022 176.100 176.117 -0.064 0.000 0.999 10 I CA -0.737 60.560 61.300 -0.005 0.000 1.129 10 I CB 2.539 40.638 38.000 0.166 0.000 1.288 10 I HN 0.851 nan 8.210 nan 0.000 0.444 11 T N 1.906 116.355 114.554 -0.175 0.000 2.893 11 T HA 0.939 5.280 4.350 -0.016 0.000 0.293 11 T C -0.249 174.150 174.700 -0.502 0.000 1.027 11 T CA -0.845 61.053 62.100 -0.337 0.000 0.988 11 T CB 2.313 71.046 68.868 -0.225 0.000 1.043 11 T HN 0.896 nan 8.240 nan 0.000 0.461 12 G N 1.006 109.290 108.800 -0.860 0.000 2.340 12 G HA2 0.599 4.550 3.960 -0.016 0.000 0.299 12 G HA3 0.599 4.550 3.960 -0.016 0.000 0.299 12 G C -0.944 173.568 174.900 -0.646 0.000 1.291 12 G CA -0.244 44.437 45.100 -0.698 0.000 0.841 12 G HN 1.259 nan 8.290 nan 0.000 0.500 13 T N -1.991 112.462 114.554 -0.168 0.000 2.908 13 T HA 0.765 5.105 4.350 -0.016 0.000 0.290 13 T C -0.861 174.018 174.700 0.297 0.000 1.034 13 T CA -0.691 61.470 62.100 0.102 0.000 1.010 13 T CB 2.092 70.995 68.868 0.057 0.000 1.068 13 T HN 1.106 nan 8.240 nan 0.000 0.481 14 L N 2.523 123.929 121.223 0.305 0.000 2.404 14 L HA 0.502 4.833 4.340 -0.016 0.000 0.272 14 L C -0.498 176.460 176.870 0.146 0.000 0.980 14 L CA -0.491 54.397 54.840 0.080 0.000 0.836 14 L CB 1.062 42.860 42.059 -0.435 0.000 1.238 14 L HN 0.853 nan 8.230 nan 0.000 0.408 15 N N 3.787 122.590 118.700 0.172 0.000 2.693 15 N HA -0.220 4.510 4.740 -0.016 0.000 0.249 15 N C 0.785 176.368 175.510 0.120 0.000 1.119 15 N CA 1.582 54.740 53.050 0.180 0.000 0.717 15 N CB -0.990 37.645 38.487 0.246 0.000 1.071 15 N HN 1.147 nan 8.380 nan 0.000 0.555 16 G N -3.430 105.437 108.800 0.112 0.000 2.254 16 G HA2 -0.107 3.844 3.960 -0.016 0.000 0.225 16 G HA3 -0.107 3.844 3.960 -0.016 0.000 0.225 16 G C 0.318 175.274 174.900 0.092 0.000 1.003 16 G CA 0.383 45.532 45.100 0.082 0.000 0.622 16 G HN 1.175 nan 8.290 nan 0.000 0.507 17 V N 1.346 121.341 119.914 0.135 0.000 2.432 17 V HA 0.701 4.812 4.120 -0.016 0.000 0.271 17 V C 0.501 176.737 176.094 0.236 0.000 1.046 17 V CA -0.182 62.213 62.300 0.158 0.000 0.945 17 V CB 0.510 32.435 31.823 0.169 0.000 0.992 17 V HN 0.378 nan 8.190 nan 0.000 0.471 18 E N 4.302 124.598 120.200 0.159 0.000 2.383 18 E HA 0.627 4.967 4.350 -0.016 0.000 0.264 18 E C -0.922 175.826 176.600 0.247 0.000 1.050 18 E CA 0.297 56.769 56.400 0.120 0.000 0.896 18 E CB 1.146 30.858 29.700 0.020 0.000 0.982 18 E HN 0.779 nan 8.360 nan 0.000 0.424 19 F N -1.810 118.188 119.950 0.081 0.000 2.613 19 F HA 0.748 5.265 4.527 -0.016 0.000 0.310 19 F C -0.671 175.150 175.800 0.035 0.000 1.085 19 F CA -0.940 57.101 58.000 0.068 0.000 0.945 19 F CB 1.216 40.304 39.000 0.147 0.000 1.298 19 F HN 0.363 nan 8.300 nan 0.000 0.455 20 E N 2.375 122.652 120.200 0.129 0.000 2.290 20 E HA 0.747 5.088 4.350 -0.016 0.000 0.274 20 E C -2.401 174.248 176.600 0.081 0.000 0.889 20 E CA -0.783 55.634 56.400 0.030 0.000 0.760 20 E CB 2.077 31.756 29.700 -0.035 0.000 1.206 20 E HN 0.772 nan 8.360 nan 0.000 0.419 21 L N 0.573 121.840 121.223 0.074 0.000 2.401 21 L HA 0.883 5.214 4.340 -0.016 0.000 0.266 21 L C -0.134 176.741 176.870 0.008 0.000 0.991 21 L CA -1.157 53.713 54.840 0.050 0.000 0.818 21 L CB 2.282 44.389 42.059 0.081 0.000 1.321 21 L HN 0.784 nan 8.230 nan 0.000 0.413 22 V N -1.154 118.758 119.914 -0.003 0.000 3.007 22 V HA 1.122 5.232 4.120 -0.016 0.000 0.311 22 V C -0.170 175.918 176.094 -0.010 0.000 1.120 22 V CA 0.227 62.515 62.300 -0.020 0.000 0.980 22 V CB 1.304 33.109 31.823 -0.030 0.000 1.033 22 V HN 1.011 nan 8.190 nan 0.000 0.429 23 G N 0.759 109.551 108.800 -0.014 0.000 2.513 23 G HA2 0.790 4.741 3.960 -0.016 0.000 0.182 23 G HA3 0.790 4.741 3.960 -0.016 0.000 0.182 23 G C -0.088 174.804 174.900 -0.014 0.000 1.190 23 G CA 0.185 45.279 45.100 -0.010 0.000 0.987 23 G HN 2.443 nan 8.290 nan 0.000 0.479 24 G N -2.495 106.296 108.800 -0.016 0.000 2.351 24 G HA2 0.762 4.712 3.960 -0.016 0.000 0.279 24 G HA3 0.762 4.712 3.960 -0.016 0.000 0.279 24 G C 0.051 174.908 174.900 -0.072 0.000 1.297 24 G CA 1.272 46.343 45.100 -0.049 0.000 0.886 24 G HN 2.426 nan 8.290 nan 0.000 0.493 25 G N -1.384 107.340 108.800 -0.127 0.000 2.565 25 G HA2 0.595 4.545 3.960 -0.016 0.000 0.142 25 G HA3 0.595 4.545 3.960 -0.016 0.000 0.142 25 G C -1.522 173.265 174.900 -0.189 0.000 1.181 25 G CA 0.270 45.287 45.100 -0.138 0.000 1.066 25 G HN 0.814 nan 8.290 nan 0.000 0.530 26 E N -1.341 118.715 120.200 -0.240 0.000 2.393 26 E HA 0.597 4.938 4.350 -0.016 0.000 0.273 26 E C -0.800 175.511 176.600 -0.482 0.000 0.918 26 E CA -0.824 55.408 56.400 -0.281 0.000 0.773 26 E CB 2.668 32.266 29.700 -0.170 0.000 1.275 26 E HN 0.860 nan 8.360 nan 0.000 0.451 27 G N -0.055 108.379 108.800 -0.610 0.000 2.706 27 G HA2 0.481 4.432 3.960 -0.016 0.000 0.297 27 G HA3 0.481 4.432 3.960 -0.016 0.000 0.297 27 G C -1.385 173.347 174.900 -0.281 0.000 1.403 27 G CA -0.493 44.070 45.100 -0.895 0.000 0.954 27 G HN 0.270 nan 8.290 nan 0.000 0.500 28 T N 1.662 116.183 114.554 -0.055 0.000 2.934 28 T HA 0.553 4.893 4.350 -0.016 0.000 0.328 28 T C -1.692 173.159 174.700 0.251 0.000 1.068 28 T CA -1.648 60.535 62.100 0.139 0.000 1.018 28 T CB 1.945 70.856 68.868 0.071 0.000 1.009 28 T HN 0.105 nan 8.240 nan 0.000 0.471 29 P HA -0.176 nan 4.420 nan 0.000 0.216 29 P C 1.556 178.997 177.300 0.236 0.000 1.150 29 P CA 1.049 64.334 63.100 0.308 0.000 0.843 29 P CB 0.205 32.035 31.700 0.216 0.000 0.787 30 E N 0.091 120.407 120.200 0.193 0.000 2.208 30 E HA -0.222 4.119 4.350 -0.016 0.000 0.193 30 E C 1.873 178.590 176.600 0.195 0.000 0.988 30 E CA 1.167 57.672 56.400 0.175 0.000 0.828 30 E CB -0.809 28.971 29.700 0.134 0.000 0.763 30 E HN 0.342 nan 8.360 nan 0.000 0.478 31 Q N 0.319 120.236 119.800 0.196 0.000 2.398 31 Q HA 0.073 4.403 4.340 -0.016 0.000 0.204 31 Q C 0.708 176.894 176.000 0.310 0.000 0.932 31 Q CA 0.706 56.644 55.803 0.225 0.000 0.916 31 Q CB -0.003 28.835 28.738 0.166 0.000 1.024 31 Q HN 0.501 nan 8.270 nan 0.000 0.504 32 G N 1.817 110.770 108.800 0.254 0.000 2.249 32 G HA2 -0.331 3.620 3.960 -0.016 0.000 0.273 32 G HA3 -0.331 3.620 3.960 -0.016 0.000 0.273 32 G C -0.178 174.747 174.900 0.042 0.000 1.036 32 G CA 0.788 45.991 45.100 0.173 0.000 0.824 32 G HN 0.319 nan 8.290 nan 0.000 0.504 33 R N -0.508 119.987 120.500 -0.007 0.000 2.621 33 R HA 0.774 5.104 4.340 -0.016 0.000 0.292 33 R C 0.214 176.363 176.300 -0.251 0.000 0.969 33 R CA -0.908 55.018 56.100 -0.291 0.000 0.887 33 R CB 0.865 30.946 30.300 -0.364 0.000 1.180 33 R HN 0.525 nan 8.270 nan 0.000 0.450 34 M N 0.665 120.079 119.600 -0.310 0.000 2.593 34 M HA 0.577 5.047 4.480 -0.016 0.000 0.290 34 M C -1.047 175.098 176.300 -0.258 0.000 1.244 34 M CA -0.735 54.348 55.300 -0.362 0.000 0.857 34 M CB 2.409 34.751 32.600 -0.431 0.000 1.738 34 M HN 0.558 nan 8.290 nan 0.000 0.461 35 T N -0.945 113.459 114.554 -0.249 0.000 2.907 35 T HA 0.748 5.088 4.350 -0.016 0.000 0.292 35 T C -1.155 173.472 174.700 -0.121 0.000 1.043 35 T CA -0.679 61.336 62.100 -0.142 0.000 1.003 35 T CB 1.663 70.460 68.868 -0.117 0.000 1.084 35 T HN 0.829 nan 8.240 nan 0.000 0.483 36 N N 0.811 119.493 118.700 -0.030 0.000 2.503 36 N HA 0.331 5.061 4.740 -0.016 0.000 0.287 36 N C -1.857 173.681 175.510 0.047 0.000 1.096 36 N CA -0.545 52.511 53.050 0.010 0.000 0.936 36 N CB 1.910 40.460 38.487 0.105 0.000 1.570 36 N HN 0.721 nan 8.380 nan 0.000 0.504 37 K N 2.950 123.366 120.400 0.025 0.000 2.345 37 K HA 0.605 4.916 4.320 -0.016 0.000 0.255 37 K C -0.758 175.859 176.600 0.028 0.000 0.934 37 K CA -0.490 55.817 56.287 0.033 0.000 0.801 37 K CB 2.129 34.638 32.500 0.014 0.000 1.137 37 K HN 0.475 nan 8.250 nan 0.000 0.424 38 M N 1.995 121.616 119.600 0.034 0.000 2.433 38 M HA 0.394 4.865 4.480 -0.016 0.000 0.290 38 M C -0.840 175.463 176.300 0.005 0.000 1.173 38 M CA -0.768 54.546 55.300 0.023 0.000 0.905 38 M CB 2.317 34.943 32.600 0.042 0.000 1.692 38 M HN 0.587 nan 8.290 nan 0.000 0.462 39 K N 1.165 121.564 120.400 -0.002 0.000 2.270 39 K HA 0.705 5.015 4.320 -0.016 0.000 0.255 39 K C -0.341 176.252 176.600 -0.011 0.000 0.936 39 K CA -0.836 55.444 56.287 -0.013 0.000 0.809 39 K CB 1.958 34.450 32.500 -0.012 0.000 1.131 39 K HN 0.759 nan 8.250 nan 0.000 0.427 40 S N 0.899 116.585 115.700 -0.023 0.000 2.516 40 S HA 0.087 4.548 4.470 -0.016 0.000 0.282 40 S C 1.304 175.899 174.600 -0.008 0.000 1.286 40 S CA 0.560 58.753 58.200 -0.012 0.000 1.066 40 S CB 0.029 63.205 63.200 -0.040 0.000 0.884 40 S HN 1.066 nan 8.310 nan 0.000 0.491 41 T N 1.032 115.587 114.554 0.002 0.000 3.057 41 T HA 0.236 4.576 4.350 -0.016 0.000 0.254 41 T C 1.064 175.762 174.700 -0.003 0.000 1.094 41 T CA 0.641 62.738 62.100 -0.005 0.000 1.088 41 T CB -0.240 68.621 68.868 -0.010 0.000 0.934 41 T HN 0.697 nan 8.240 nan 0.000 0.497 42 K N 1.186 121.590 120.400 0.007 0.000 2.981 42 K HA 0.675 4.985 4.320 -0.016 0.000 0.213 42 K C 0.845 177.446 176.600 0.001 0.000 1.154 42 K CA -0.197 56.096 56.287 0.010 0.000 1.111 42 K CB -0.711 31.806 32.500 0.029 0.000 0.975 42 K HN 1.000 nan 8.250 nan 0.000 0.462 43 G N 0.470 109.262 108.800 -0.012 0.000 2.292 43 G HA2 0.307 4.257 3.960 -0.016 0.000 0.221 43 G HA3 0.307 4.257 3.960 -0.016 0.000 0.221 43 G C 0.498 175.374 174.900 -0.039 0.000 0.657 43 G CA 0.379 45.465 45.100 -0.024 0.000 1.036 43 G HN 2.230 nan 8.290 nan 0.000 0.309 44 A N 1.249 124.030 122.820 -0.063 0.000 2.202 44 A HA -0.012 4.299 4.320 -0.016 0.000 0.597 44 A C 0.612 178.108 177.584 -0.147 0.000 0.318 44 A CA 0.835 52.812 52.037 -0.100 0.000 0.265 44 A CB -1.126 17.829 19.000 -0.075 0.000 3.467 44 A HN 2.019 nan 8.150 nan 0.000 0.477 45 L N 2.431 123.494 121.223 -0.265 0.000 2.461 45 L HA 0.306 4.636 4.340 -0.016 0.000 0.272 45 L C 2.000 178.650 176.870 -0.367 0.000 1.197 45 L CA 0.346 54.895 54.840 -0.484 0.000 0.836 45 L CB 0.616 42.128 42.059 -0.912 0.000 1.105 45 L HN 1.101 nan 8.230 nan 0.000 0.477 46 T N -2.027 112.341 114.554 -0.309 0.000 3.100 46 T HA 0.160 4.500 4.350 -0.016 0.000 0.253 46 T C 0.043 174.832 174.700 0.149 0.000 1.118 46 T CA -0.092 62.003 62.100 -0.008 0.000 1.058 46 T CB -0.277 68.683 68.868 0.154 0.000 0.953 46 T HN 0.394 nan 8.240 nan 0.000 0.515 47 F N -0.672 119.234 119.950 -0.072 0.000 2.640 47 F HA 0.798 5.315 4.527 -0.017 0.000 0.324 47 F C -0.070 175.586 175.800 -0.240 0.000 1.077 47 F CA -2.027 55.855 58.000 -0.197 0.000 0.965 47 F CB 1.173 39.919 39.000 -0.424 0.000 1.351 47 F HN -0.199 nan 8.300 nan 0.000 0.487 48 S N 2.536 118.190 115.700 -0.078 0.000 2.544 48 S HA 0.161 4.622 4.470 -0.016 0.000 0.290 48 S C -1.289 173.262 174.600 -0.081 0.000 1.276 48 S CA -1.014 57.140 58.200 -0.076 0.000 1.075 48 S CB 0.426 63.566 63.200 -0.100 0.000 0.849 48 S HN 0.559 nan 8.310 nan 0.000 0.494 49 P HA -0.102 nan 4.420 nan 0.000 0.222 49 P C 0.572 177.698 177.300 -0.290 0.000 1.147 49 P CA 1.222 64.112 63.100 -0.350 0.000 0.790 49 P CB -0.099 31.311 31.700 -0.482 0.000 0.780 50 Y N -0.476 119.851 120.300 0.046 0.000 2.421 50 Y HA -0.083 4.457 4.550 -0.017 0.000 0.292 50 Y C 2.341 178.452 175.900 0.352 0.000 1.136 50 Y CA 0.409 58.692 58.100 0.304 0.000 1.255 50 Y CB -1.150 37.461 38.460 0.252 0.000 0.991 50 Y HN -0.117 nan 8.280 nan 0.000 0.552 51 L N -0.353 121.005 121.223 0.225 0.000 2.265 51 L HA -0.140 4.190 4.340 -0.016 0.000 0.215 51 L C 1.434 178.544 176.870 0.398 0.000 1.117 51 L CA 1.668 56.678 54.840 0.283 0.000 0.782 51 L CB -0.346 41.694 42.059 -0.032 0.000 0.914 51 L HN 0.249 nan 8.230 nan 0.000 0.441 52 L N -2.212 119.162 121.223 0.251 0.000 2.616 52 L HA 0.106 4.436 4.340 -0.016 0.000 0.229 52 L C 2.115 179.118 176.870 0.221 0.000 1.110 52 L CA 0.064 55.000 54.840 0.160 0.000 0.884 52 L CB -0.185 41.918 42.059 0.074 0.000 1.115 52 L HN 0.067 nan 8.230 nan 0.000 0.481 53 S N -0.064 115.875 115.700 0.398 0.000 2.370 53 S HA -0.194 4.266 4.470 -0.016 0.000 0.226 53 S C 1.798 176.646 174.600 0.414 0.000 1.033 53 S CA 1.593 60.061 58.200 0.446 0.000 1.011 53 S CB -0.377 63.161 63.200 0.564 0.000 0.852 53 S HN 0.607 nan 8.310 nan 0.000 0.457 54 H N 0.073 119.369 119.070 0.378 0.000 2.547 54 H HA 0.309 4.856 4.556 -0.016 0.000 0.266 54 H C 1.396 176.953 175.328 0.381 0.000 0.988 54 H CA 0.349 56.609 56.048 0.353 0.000 1.147 54 H CB -0.356 29.655 29.762 0.416 0.000 1.365 54 H HN 0.282 nan 8.280 nan 0.000 0.589 55 V N 1.437 121.357 119.914 0.011 0.000 2.788 55 V HA 0.010 4.120 4.120 -0.016 0.000 0.241 55 V C 1.764 178.104 176.094 0.410 0.000 1.083 55 V CA 0.914 63.322 62.300 0.179 0.000 1.103 55 V CB 0.029 31.898 31.823 0.078 0.000 0.800 55 V HN 0.372 nan 8.190 nan 0.000 0.476 61 Y N 0.013 120.242 120.300 -0.117 0.000 2.571 61 Y HA -0.146 4.395 4.550 -0.015 0.000 0.294 61 Y C 2.131 177.924 175.900 -0.179 0.000 1.141 61 Y CA 0.361 58.243 58.100 -0.363 0.000 1.308 61 Y CB -0.117 37.629 38.460 -1.191 0.000 1.002 61 Y HN 0.591 nan 8.280 nan 0.000 0.551 62 H N -0.628 118.443 119.070 0.002 0.000 2.422 62 H HA -0.159 4.387 4.556 -0.017 0.000 0.298 62 H C 0.539 175.697 175.328 -0.284 0.000 1.098 62 H CA 1.029 56.943 56.048 -0.223 0.000 1.315 62 H CB -0.500 28.889 29.762 -0.621 0.000 1.382 62 H HN 0.358 nan 8.280 nan 0.000 0.523 63 F N 1.475 121.617 119.950 0.320 0.000 2.980 63 F HA 0.358 4.874 4.527 -0.017 0.000 0.299 63 F C 1.154 177.047 175.800 0.155 0.000 1.211 63 F CA -0.467 57.653 58.000 0.200 0.000 1.328 63 F CB 0.607 39.693 39.000 0.144 0.000 1.154 63 F HN -0.020 nan 8.300 nan 0.000 0.528 64 G N 0.176 109.152 108.800 0.294 0.000 2.461 64 G HA2 0.458 4.408 3.960 -0.016 0.000 0.323 64 G HA3 0.458 4.408 3.960 -0.016 0.000 0.323 64 G C -0.395 174.720 174.900 0.357 0.000 1.229 64 G CA -0.725 44.532 45.100 0.262 0.000 0.941 64 G HN 0.113 nan 8.290 nan 0.000 0.477 65 T N -0.582 114.158 114.554 0.310 0.000 2.907 65 T HA 0.470 4.810 4.350 -0.016 0.000 0.298 65 T C -0.609 174.304 174.700 0.356 0.000 1.017 65 T CA -0.104 62.214 62.100 0.363 0.000 1.118 65 T CB 0.818 69.924 68.868 0.396 0.000 0.948 65 T HN 0.351 nan 8.240 nan 0.000 0.531 66 Y N 2.423 122.820 120.300 0.162 0.000 2.446 66 Y HA 0.476 5.018 4.550 -0.015 0.000 0.345 66 Y C -1.871 174.119 175.900 0.150 0.000 0.984 66 Y CA -2.527 55.653 58.100 0.133 0.000 1.058 66 Y CB 2.089 40.622 38.460 0.121 0.000 1.220 66 Y HN 0.606 nan 8.280 nan 0.000 0.455 67 P HA 0.049 nan 4.420 nan 0.000 0.272 67 P C -0.650 176.828 177.300 0.298 0.000 1.230 67 P CA -0.429 62.787 63.100 0.193 0.000 0.788 67 P CB 0.800 32.566 31.700 0.109 0.000 0.949 68 S N -0.128 115.701 115.700 0.215 0.000 2.552 68 S HA 0.316 4.776 4.470 -0.016 0.000 0.289 68 S C 1.273 175.991 174.600 0.196 0.000 1.304 68 S CA 0.454 58.760 58.200 0.176 0.000 1.063 68 S CB -0.564 62.701 63.200 0.109 0.000 0.848 68 S HN 1.053 nan 8.310 nan 0.000 0.499 69 G N 1.580 110.433 108.800 0.089 0.000 2.213 69 G HA2 -0.204 3.746 3.960 -0.016 0.000 0.226 69 G HA3 -0.204 3.746 3.960 -0.016 0.000 0.226 69 G C -0.274 174.456 174.900 -0.283 0.000 0.992 69 G CA 0.114 45.157 45.100 -0.094 0.000 0.632 69 G HN 0.809 nan 8.290 nan 0.000 0.511 70 Y N 0.894 121.229 120.300 0.058 0.000 2.468 70 Y HA 0.656 5.197 4.550 -0.015 0.000 0.342 70 Y C 0.352 176.272 175.900 0.034 0.000 1.021 70 Y CA 0.037 58.176 58.100 0.066 0.000 1.079 70 Y CB 1.777 40.346 38.460 0.182 0.000 1.226 70 Y HN 0.395 nan 8.280 nan 0.000 0.460 71 E N 1.573 121.800 120.200 0.045 0.000 2.171 71 E HA 0.302 4.643 4.350 -0.016 0.000 0.271 71 E C -0.771 175.586 176.600 -0.405 0.000 0.916 71 E CA -1.203 55.132 56.400 -0.109 0.000 0.774 71 E CB 1.130 30.747 29.700 -0.139 0.000 1.128 71 E HN 0.609 nan 8.360 nan 0.000 0.403 72 N N 4.068 122.448 118.700 -0.533 0.000 2.417 72 N HA -0.015 4.715 4.740 -0.016 0.000 0.272 72 N C -1.449 173.721 175.510 -0.566 0.000 1.304 72 N CA -1.680 50.827 53.050 -0.905 0.000 0.906 72 N CB 1.263 39.545 38.487 -0.341 0.000 1.135 72 N HN 0.310 nan 8.380 nan 0.000 0.483 73 P HA -0.086 nan 4.420 nan 0.000 0.226 73 P C 0.808 177.818 177.300 -0.484 0.000 1.153 73 P CA 1.036 63.748 63.100 -0.647 0.000 0.777 73 P CB -0.018 31.131 31.700 -0.919 0.000 0.794 74 F N 0.137 119.965 119.950 -0.203 0.000 2.512 74 F HA 0.085 4.602 4.527 -0.017 0.000 0.296 74 F C 1.172 176.899 175.800 -0.121 0.000 1.110 74 F CA 0.279 58.089 58.000 -0.316 0.000 1.446 74 F CB -0.613 38.059 39.000 -0.547 0.000 1.092 74 F HN -0.155 nan 8.300 nan 0.000 0.554 75 L N -3.331 117.913 121.223 0.036 0.000 2.491 75 L HA 0.471 4.801 4.340 -0.016 0.000 0.267 75 L C -0.090 176.795 176.870 0.025 0.000 0.971 75 L CA -1.465 53.393 54.840 0.030 0.000 0.857 75 L CB 0.182 42.245 42.059 0.007 0.000 1.226 75 L HN 0.060 nan 8.230 nan 0.000 0.408 76 H N 3.140 122.153 119.070 -0.094 0.000 1.497 76 H HA -0.353 4.193 4.556 -0.016 0.000 0.131 76 H C 1.313 176.624 175.328 -0.028 0.000 2.528 76 H CA 2.469 58.473 56.048 -0.073 0.000 1.856 76 H CB 0.214 29.913 29.762 -0.105 0.000 2.206 76 H HN 1.743 nan 8.280 nan 0.000 0.938 77 A N -0.474 122.369 122.820 0.039 0.000 2.790 77 A HA -0.262 4.048 4.320 -0.016 0.000 0.277 77 A C 1.549 179.130 177.584 -0.005 0.000 1.435 77 A CA 2.040 54.149 52.037 0.120 0.000 0.877 77 A CB -2.418 16.778 19.000 0.327 0.000 1.007 77 A HN 0.682 nan 8.150 nan 0.000 0.613 78 I N -5.696 114.779 120.570 -0.160 0.000 4.187 78 I HA 0.362 4.522 4.170 -0.016 0.000 0.326 78 I C 1.408 177.464 176.117 -0.101 0.000 1.302 78 I CA 0.933 62.135 61.300 -0.162 0.000 1.196 78 I CB -0.193 37.648 38.000 -0.264 0.000 1.095 78 I HN 0.284 nan 8.210 nan 0.000 0.411 79 N N 1.410 120.007 118.700 -0.173 0.000 2.398 79 N HA 0.068 4.798 4.740 -0.016 0.000 0.188 79 N C 1.280 176.758 175.510 -0.054 0.000 1.122 79 N CA 0.804 53.781 53.050 -0.123 0.000 0.866 79 N CB -0.735 37.640 38.487 -0.187 0.000 0.970 79 N HN 0.437 nan 8.380 nan 0.000 0.462 80 N N 0.087 118.775 118.700 -0.019 0.000 2.176 80 N HA 0.201 4.931 4.740 -0.016 0.000 0.187 80 N C 0.904 176.467 175.510 0.088 0.000 1.043 80 N CA 1.613 54.702 53.050 0.064 0.000 0.851 80 N CB 0.081 38.653 38.487 0.141 0.000 1.018 80 N HN 0.478 nan 8.380 nan 0.000 0.436 81 G N -1.641 107.222 108.800 0.105 0.000 2.618 81 G HA2 0.560 4.510 3.960 -0.016 0.000 0.280 81 G HA3 0.560 4.510 3.960 -0.016 0.000 0.280 81 G C -0.149 174.864 174.900 0.188 0.000 1.458 81 G CA -0.122 45.063 45.100 0.142 0.000 1.224 81 G HN 0.407 nan 8.290 nan 0.000 0.576 82 G N 0.857 109.786 108.800 0.215 0.000 2.691 82 G HA2 0.558 4.508 3.960 -0.016 0.000 0.169 82 G HA3 0.558 4.508 3.960 -0.016 0.000 0.169 82 G C -0.388 174.614 174.900 0.169 0.000 1.638 82 G CA 0.263 45.506 45.100 0.238 0.000 0.822 82 G HN 1.230 nan 8.290 nan 0.000 0.768 83 Y N -0.558 119.701 120.300 -0.068 0.000 2.605 83 Y HA 0.839 5.379 4.550 -0.016 0.000 0.343 83 Y C -0.089 175.781 175.900 -0.050 0.000 1.036 83 Y CA -0.654 57.257 58.100 -0.314 0.000 1.065 83 Y CB 1.163 38.968 38.460 -1.093 0.000 1.288 83 Y HN 0.665 nan 8.280 nan 0.000 0.481 84 T N 1.161 115.691 114.554 -0.039 0.000 2.932 84 T HA 0.590 4.930 4.350 -0.016 0.000 0.289 84 T C -1.352 173.448 174.700 0.167 0.000 1.039 84 T CA -1.125 60.970 62.100 -0.009 0.000 1.024 84 T CB 1.108 69.984 68.868 0.013 0.000 1.090 84 T HN 0.732 nan 8.240 nan 0.000 0.496 85 N N 1.032 119.840 118.700 0.179 0.000 2.399 85 N HA 0.598 5.328 4.740 -0.016 0.000 0.284 85 N C -0.971 174.715 175.510 0.292 0.000 1.025 85 N CA -0.247 52.948 53.050 0.242 0.000 0.885 85 N CB 1.698 40.245 38.487 0.100 0.000 1.339 85 N HN 0.764 nan 8.380 nan 0.000 0.487 86 T N 0.546 115.235 114.554 0.224 0.000 2.841 86 T HA 0.744 5.084 4.350 -0.016 0.000 0.285 86 T C -0.475 174.346 174.700 0.201 0.000 0.991 86 T CA -0.953 61.255 62.100 0.180 0.000 0.966 86 T CB 0.900 69.838 68.868 0.117 0.000 0.962 86 T HN 0.610 nan 8.240 nan 0.000 0.438 87 R N 2.411 123.038 120.500 0.212 0.000 2.725 87 R HA 0.781 5.111 4.340 -0.016 0.000 0.277 87 R C -1.325 175.053 176.300 0.130 0.000 0.987 87 R CA -1.169 55.042 56.100 0.184 0.000 0.901 87 R CB 1.574 32.013 30.300 0.231 0.000 1.207 87 R HN 0.569 nan 8.270 nan 0.000 0.463 88 I N 1.658 122.264 120.570 0.059 0.000 2.378 88 I HA 0.264 4.424 4.170 -0.016 0.000 0.291 88 I C -0.377 175.698 176.117 -0.071 0.000 0.992 88 I CA -0.592 60.669 61.300 -0.067 0.000 1.154 88 I CB 1.938 39.918 38.000 -0.034 0.000 1.315 88 I HN 0.555 nan 8.210 nan 0.000 0.448 89 E N 5.754 125.910 120.200 -0.072 0.000 2.165 89 E HA 0.519 4.859 4.350 -0.016 0.000 0.266 89 E C -0.441 176.131 176.600 -0.047 0.000 0.889 89 E CA -0.760 55.630 56.400 -0.016 0.000 0.756 89 E CB 1.680 31.470 29.700 0.150 0.000 1.131 89 E HN 0.547 nan 8.360 nan 0.000 0.411 90 K N 3.072 123.397 120.400 -0.124 0.000 2.293 90 K HA 0.385 4.695 4.320 -0.016 0.000 0.267 90 K C -1.354 175.162 176.600 -0.140 0.000 1.010 90 K CA -0.530 55.709 56.287 -0.079 0.000 0.875 90 K CB 0.497 32.953 32.500 -0.074 0.000 1.106 90 K HN 0.359 nan 8.250 nan 0.000 0.450 91 Y N 0.609 120.867 120.300 -0.070 0.000 2.403 91 Y HA 0.170 4.710 4.550 -0.016 0.000 0.323 91 Y C 1.934 177.804 175.900 -0.051 0.000 1.226 91 Y CA -0.401 57.661 58.100 -0.063 0.000 1.235 91 Y CB 1.978 40.408 38.460 -0.050 0.000 1.248 91 Y HN 0.848 nan 8.280 nan 0.000 0.489 92 E N -0.398 119.855 120.200 0.088 0.000 2.208 92 E HA -0.171 4.169 4.350 -0.016 0.000 0.193 92 E C 0.141 176.844 176.600 0.173 0.000 0.988 92 E CA 1.503 57.966 56.400 0.105 0.000 0.828 92 E CB -0.162 29.596 29.700 0.097 0.000 0.763 92 E HN 0.761 nan 8.360 nan 0.000 0.478 93 D N -0.404 120.167 120.400 0.286 0.000 2.328 93 D HA 0.141 4.771 4.640 -0.016 0.000 0.221 93 D C 1.263 177.628 176.300 0.108 0.000 1.072 93 D CA 0.482 54.618 54.000 0.227 0.000 0.850 93 D CB 0.622 41.603 40.800 0.303 0.000 0.922 93 D HN 0.369 nan 8.370 nan 0.000 0.516 94 G N -0.827 108.001 108.800 0.047 0.000 2.213 94 G HA2 -0.154 3.797 3.960 -0.016 0.000 0.226 94 G HA3 -0.154 3.797 3.960 -0.016 0.000 0.226 94 G C 0.691 175.464 174.900 -0.211 0.000 0.992 94 G CA -0.196 44.878 45.100 -0.043 0.000 0.632 94 G HN 0.755 nan 8.290 nan 0.000 0.511 95 G N -0.485 108.047 108.800 -0.447 0.000 2.491 95 G HA2 0.567 4.518 3.960 -0.016 0.000 0.238 95 G HA3 0.567 4.518 3.960 -0.016 0.000 0.238 95 G C -0.238 174.186 174.900 -0.792 0.000 1.277 95 G CA 0.612 44.855 45.100 -1.428 0.000 0.851 95 G HN 1.118 nan 8.290 nan 0.000 0.573 96 V N 2.499 121.999 119.914 -0.690 0.000 2.638 96 V HA 0.428 4.539 4.120 -0.016 0.000 0.306 96 V C -0.641 175.454 176.094 0.002 0.000 1.052 96 V CA -0.772 61.431 62.300 -0.161 0.000 0.885 96 V CB 1.797 33.545 31.823 -0.125 0.000 0.999 96 V HN 0.593 nan 8.190 nan 0.000 0.424 97 L N 4.409 125.710 121.223 0.130 0.000 2.333 97 L HA 0.586 4.917 4.340 -0.016 0.000 0.280 97 L C -0.388 176.461 176.870 -0.036 0.000 1.004 97 L CA -0.135 54.795 54.840 0.150 0.000 0.820 97 L CB 1.306 43.553 42.059 0.313 0.000 1.247 97 L HN 0.590 nan 8.230 nan 0.000 0.416 98 H N 4.139 123.270 119.070 0.102 0.000 2.504 98 H HA 0.630 5.176 4.556 -0.016 0.000 0.322 98 H C -1.016 174.320 175.328 0.013 0.000 1.055 98 H CA -0.367 55.715 56.048 0.058 0.000 1.231 98 H CB 1.703 31.484 29.762 0.031 0.000 1.417 98 H HN 0.268 nan 8.280 nan 0.000 0.472 99 V N 2.875 122.843 119.914 0.090 0.000 2.709 99 V HA 0.353 4.463 4.120 -0.016 0.000 0.308 99 V C -0.097 175.879 176.094 -0.196 0.000 1.062 99 V CA -0.896 61.340 62.300 -0.108 0.000 0.901 99 V CB 1.862 33.609 31.823 -0.126 0.000 1.003 99 V HN 0.842 nan 8.190 nan 0.000 0.425 100 S N 2.832 118.296 115.700 -0.394 0.000 2.542 100 S HA 0.882 5.342 4.470 -0.016 0.000 0.293 100 S C -1.252 172.957 174.600 -0.651 0.000 1.089 100 S CA -0.625 57.374 58.200 -0.335 0.000 0.961 100 S CB 1.737 64.848 63.200 -0.148 0.000 1.062 100 S HN 0.381 nan 8.310 nan 0.000 0.483 101 F N 1.009 120.789 119.950 -0.283 0.000 2.460 101 F HA 0.554 5.072 4.527 -0.016 0.000 0.341 101 F C 0.319 175.801 175.800 -0.531 0.000 1.130 101 F CA -0.485 57.190 58.000 -0.542 0.000 0.962 101 F CB 2.168 40.658 39.000 -0.850 0.000 1.171 101 F HN 0.569 nan 8.300 nan 0.000 0.436 102 S N 2.708 118.208 115.700 -0.334 0.000 2.475 102 S HA 0.664 5.124 4.470 -0.016 0.000 0.298 102 S C -1.381 172.872 174.600 -0.578 0.000 1.119 102 S CA -0.695 57.293 58.200 -0.354 0.000 1.085 102 S CB 0.867 63.952 63.200 -0.191 0.000 1.028 102 S HN 0.418 nan 8.310 nan 0.000 0.489 103 Y N 0.312 120.512 120.300 -0.168 0.000 2.361 103 Y HA 0.666 5.206 4.550 -0.016 0.000 0.337 103 Y C 0.580 176.144 175.900 -0.560 0.000 0.965 103 Y CA -0.918 57.000 58.100 -0.303 0.000 1.091 103 Y CB 1.061 39.350 38.460 -0.285 0.000 1.182 103 Y HN 0.703 nan 8.280 nan 0.000 0.450 104 R N 1.464 121.723 120.500 -0.402 0.000 2.668 104 R HA 0.824 5.155 4.340 -0.016 0.000 0.279 104 R C -1.936 174.000 176.300 -0.606 0.000 0.976 104 R CA -0.988 54.845 56.100 -0.444 0.000 0.978 104 R CB 0.691 30.883 30.300 -0.180 0.000 1.133 104 R HN 0.783 nan 8.270 nan 0.000 0.484 105 Y N -0.533 119.808 120.300 0.070 0.000 2.338 105 Y HA 0.559 5.099 4.550 -0.017 0.000 0.333 105 Y C 0.804 176.724 175.900 0.033 0.000 0.968 105 Y CA -0.599 57.531 58.100 0.050 0.000 1.123 105 Y CB 2.521 41.005 38.460 0.041 0.000 1.165 105 Y HN 0.786 nan 8.280 nan 0.000 0.452 106 E N 2.430 122.722 120.200 0.153 0.000 3.659 106 E HA 0.599 4.939 4.350 -0.016 0.000 0.217 106 E C 0.144 176.790 176.600 0.076 0.000 1.141 106 E CA -0.470 55.982 56.400 0.087 0.000 1.340 106 E CB 0.535 30.264 29.700 0.049 0.000 1.295 106 E HN 1.306 nan 8.360 nan 0.000 0.434 107 A N -0.421 122.450 122.820 0.084 0.000 1.799 107 A HA 0.368 4.678 4.320 -0.016 0.000 0.229 107 A C 1.595 179.212 177.584 0.055 0.000 1.331 107 A CA 0.857 52.928 52.037 0.058 0.000 0.677 107 A CB -1.735 17.290 19.000 0.040 0.000 1.174 107 A HN 2.256 nan 8.150 nan 0.000 0.240 108 G N -0.428 108.404 108.800 0.054 0.000 2.258 108 G HA2 0.361 4.312 3.960 -0.016 0.000 0.274 108 G HA3 0.361 4.312 3.960 -0.016 0.000 0.274 108 G C 0.461 175.403 174.900 0.069 0.000 1.021 108 G CA 1.787 46.918 45.100 0.052 0.000 0.798 108 G HN 3.024 nan 8.290 nan 0.000 0.507 109 R N -1.737 118.820 120.500 0.094 0.000 2.566 109 R HA 0.895 5.225 4.340 -0.016 0.000 0.271 109 R C -0.339 176.062 176.300 0.167 0.000 1.071 109 R CA -0.010 56.150 56.100 0.101 0.000 0.915 109 R CB 0.980 31.317 30.300 0.062 0.000 1.228 109 R HN 1.778 nan 8.270 nan 0.000 0.449 110 V N 0.779 120.798 119.914 0.174 0.000 2.398 110 V HA 0.810 4.920 4.120 -0.016 0.000 0.286 110 V C -0.043 176.180 176.094 0.215 0.000 1.026 110 V CA -1.021 61.437 62.300 0.264 0.000 0.868 110 V CB 1.553 33.516 31.823 0.234 0.000 0.982 110 V HN 0.720 nan 8.190 nan 0.000 0.443 111 I N 4.886 125.551 120.570 0.160 0.000 2.354 111 I HA 0.605 4.765 4.170 -0.016 0.000 0.286 111 I C 0.741 176.931 176.117 0.123 0.000 1.007 111 I CA -0.112 61.249 61.300 0.103 0.000 1.167 111 I CB 1.006 39.000 38.000 -0.010 0.000 1.320 111 I HN 0.844 nan 8.210 nan 0.000 0.458 112 G N 2.953 111.853 108.800 0.165 0.000 2.343 112 G HA2 0.575 4.525 3.960 -0.016 0.000 0.319 112 G HA3 0.575 4.525 3.960 -0.016 0.000 0.319 112 G C -0.657 173.864 174.900 -0.632 0.000 1.126 112 G CA -0.216 44.749 45.100 -0.224 0.000 0.889 112 G HN 0.754 nan 8.290 nan 0.000 0.457 113 D N 1.629 121.711 120.400 -0.530 0.000 2.421 113 D HA 0.626 5.256 4.640 -0.016 0.000 0.254 113 D C -0.496 175.705 176.300 -0.165 0.000 1.238 113 D CA -0.698 53.067 54.000 -0.391 0.000 0.919 113 D CB 0.385 41.053 40.800 -0.220 0.000 1.152 113 D HN 0.441 nan 8.370 nan 0.000 0.552 114 F N 0.433 120.228 119.950 -0.259 0.000 2.492 114 F HA 0.619 5.136 4.527 -0.016 0.000 0.327 114 F C 0.631 176.236 175.800 -0.325 0.000 1.079 114 F CA -1.098 56.671 58.000 -0.387 0.000 0.967 114 F CB 2.438 41.190 39.000 -0.413 0.000 1.169 114 F HN 0.077 nan 8.300 nan 0.000 0.472 115 K N 2.254 122.546 120.400 -0.179 0.000 2.426 115 K HA 0.559 4.869 4.320 -0.016 0.000 0.254 115 K C -1.412 175.089 176.600 -0.164 0.000 0.936 115 K CA -0.793 55.393 56.287 -0.168 0.000 0.801 115 K CB 2.750 35.161 32.500 -0.148 0.000 1.139 115 K HN 0.460 nan 8.250 nan 0.000 0.424 116 V N 1.823 121.675 119.914 -0.102 0.000 2.680 116 V HA 0.679 4.789 4.120 -0.016 0.000 0.309 116 V C -1.315 174.797 176.094 0.030 0.000 1.052 116 V CA -0.518 61.782 62.300 0.001 0.000 0.908 116 V CB 1.915 33.815 31.823 0.130 0.000 1.001 116 V HN 0.422 nan 8.190 nan 0.000 0.431 117 V N 5.652 125.620 119.914 0.091 0.000 2.409 117 V HA 0.732 4.842 4.120 -0.016 0.000 0.290 117 V C 0.681 176.872 176.094 0.162 0.000 1.017 117 V CA 0.142 62.508 62.300 0.110 0.000 0.841 117 V CB 1.323 33.200 31.823 0.091 0.000 1.003 117 V HN 1.204 nan 8.190 nan 0.000 0.426 118 G N 2.911 111.803 108.800 0.154 0.000 2.347 118 G HA2 0.657 4.607 3.960 -0.016 0.000 0.314 118 G HA3 0.657 4.607 3.960 -0.016 0.000 0.314 118 G C -0.099 174.942 174.900 0.236 0.000 1.126 118 G CA -0.185 45.039 45.100 0.206 0.000 0.929 118 G HN 0.742 nan 8.290 nan 0.000 0.441 119 T N -0.953 113.725 114.554 0.207 0.000 2.906 119 T HA 0.629 4.969 4.350 -0.016 0.000 0.295 119 T C 0.912 175.622 174.700 0.017 0.000 1.075 119 T CA 0.129 62.313 62.100 0.140 0.000 1.005 119 T CB 1.744 70.671 68.868 0.099 0.000 1.136 119 T HN 1.996 nan 8.240 nan 0.000 0.498 120 G N 0.470 109.299 108.800 0.049 0.000 2.179 120 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.257 120 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.257 120 G C -0.220 174.626 174.900 -0.090 0.000 1.010 120 G CA -0.169 44.916 45.100 -0.026 0.000 0.736 120 G HN 0.737 nan 8.290 nan 0.000 0.513 121 F N 1.270 121.261 119.950 0.068 0.000 2.445 121 F HA 0.431 4.948 4.527 -0.017 0.000 0.359 121 F C -1.135 174.779 175.800 0.189 0.000 1.101 121 F CA -2.108 55.940 58.000 0.080 0.000 1.177 121 F CB 1.035 40.019 39.000 -0.027 0.000 1.110 121 F HN -0.083 nan 8.300 nan 0.000 0.522 122 P HA 0.017 nan 4.420 nan 0.000 0.271 122 P C 0.435 177.925 177.300 0.316 0.000 1.233 122 P CA -0.076 63.161 63.100 0.229 0.000 0.789 122 P CB 0.760 32.556 31.700 0.159 0.000 0.951 123 E N 1.215 121.520 120.200 0.175 0.000 2.106 123 E HA -0.157 4.184 4.350 -0.016 0.000 0.192 123 E C 0.956 177.657 176.600 0.169 0.000 0.984 123 E CA 1.587 58.043 56.400 0.094 0.000 0.806 123 E CB -0.805 28.883 29.700 -0.021 0.000 0.750 123 E HN 0.638 nan 8.360 nan 0.000 0.458 124 D N 0.567 121.048 120.400 0.134 0.000 2.349 124 D HA -0.054 4.577 4.640 -0.016 0.000 0.224 124 D C 0.549 176.911 176.300 0.104 0.000 1.029 124 D CA 0.208 54.271 54.000 0.105 0.000 0.879 124 D CB -0.131 40.708 40.800 0.065 0.000 0.906 124 D HN -0.048 nan 8.370 nan 0.000 0.528 125 S N -0.800 114.994 115.700 0.157 0.000 2.566 125 S HA 0.117 4.577 4.470 -0.016 0.000 0.280 125 S C 2.009 176.517 174.600 -0.153 0.000 1.343 125 S CA -0.301 57.912 58.200 0.022 0.000 1.036 125 S CB 0.933 64.181 63.200 0.080 0.000 0.866 125 S HN 0.247 nan 8.310 nan 0.000 0.526 126 V N 3.488 123.169 119.914 -0.387 0.000 2.380 126 V HA -0.151 3.960 4.120 -0.016 0.000 0.251 126 V C 2.359 178.174 176.094 -0.464 0.000 1.063 126 V CA 2.571 64.600 62.300 -0.451 0.000 1.055 126 V CB -1.362 30.053 31.823 -0.680 0.000 0.657 126 V HN 1.047 nan 8.190 nan 0.000 0.455 127 I N -4.109 116.064 120.570 -0.663 0.000 2.614 127 I HA -0.112 4.048 4.170 -0.016 0.000 0.258 127 I C 1.994 177.777 176.117 -0.555 0.000 1.189 127 I CA 1.535 62.416 61.300 -0.698 0.000 1.462 127 I CB -0.513 36.887 38.000 -1.000 0.000 1.092 127 I HN 0.257 nan 8.210 nan 0.000 0.442 128 F N 1.265 121.115 119.950 -0.167 0.000 2.664 128 F HA 0.338 4.856 4.527 -0.015 0.000 0.303 128 F C 2.312 178.059 175.800 -0.088 0.000 1.092 128 F CA 0.468 58.407 58.000 -0.101 0.000 1.305 128 F CB 0.123 39.080 39.000 -0.072 0.000 1.054 128 F HN 0.147 nan 8.300 nan 0.000 0.565 129 T N -1.590 112.969 114.554 0.009 0.000 3.001 129 T HA 0.287 4.627 4.350 -0.016 0.000 0.251 129 T C 1.231 175.914 174.700 -0.028 0.000 1.040 129 T CA 0.861 62.958 62.100 -0.006 0.000 0.985 129 T CB -0.508 68.339 68.868 -0.035 0.000 1.011 129 T HN 0.227 nan 8.240 nan 0.000 0.509 130 D N -0.768 119.604 120.400 -0.047 0.000 3.079 130 D HA -0.093 4.537 4.640 -0.016 0.000 0.214 130 D C 1.340 177.604 176.300 -0.061 0.000 1.145 130 D CA 2.213 56.191 54.000 -0.037 0.000 0.958 130 D CB -2.550 38.245 40.800 -0.008 0.000 1.117 130 D HN 1.035 nan 8.370 nan 0.000 0.416 131 K N -0.397 119.947 120.400 -0.092 0.000 2.305 131 K HA 0.574 4.884 4.320 -0.016 0.000 0.199 131 K C 1.258 177.778 176.600 -0.133 0.000 1.047 131 K CA 0.831 57.061 56.287 -0.095 0.000 0.976 131 K CB -0.209 32.242 32.500 -0.082 0.000 0.765 131 K HN 0.968 nan 8.250 nan 0.000 0.474 132 I N 1.709 122.165 120.570 -0.189 0.000 2.598 132 I HA 0.053 4.213 4.170 -0.016 0.000 0.284 132 I C 1.309 177.143 176.117 -0.470 0.000 1.140 132 I CA -0.026 61.114 61.300 -0.266 0.000 1.420 132 I CB 0.916 38.712 38.000 -0.341 0.000 1.387 132 I HN 0.435 nan 8.210 nan 0.000 0.553 133 I N 3.924 124.248 120.570 -0.411 0.000 3.939 133 I HA 0.283 4.444 4.170 -0.016 0.000 0.313 133 I C 0.606 176.413 176.117 -0.516 0.000 1.274 133 I CA -0.009 61.026 61.300 -0.443 0.000 1.301 133 I CB 0.168 38.064 38.000 -0.173 0.000 1.105 133 I HN 0.644 nan 8.210 nan 0.000 0.427 134 R N 0.859 121.172 120.500 -0.311 0.000 2.709 134 R HA 0.609 4.939 4.340 -0.016 0.000 0.270 134 R C -1.308 175.163 176.300 0.286 0.000 1.038 134 R CA -0.304 55.816 56.100 0.033 0.000 0.872 134 R CB 0.767 31.120 30.300 0.088 0.000 1.259 134 R HN 0.122 nan 8.270 nan 0.000 0.473 135 S N 1.208 117.152 115.700 0.407 0.000 2.608 135 S HA 0.589 5.049 4.470 -0.016 0.000 0.291 135 S C -0.550 174.123 174.600 0.122 0.000 1.146 135 S CA -0.981 57.380 58.200 0.268 0.000 1.043 135 S CB 1.294 64.641 63.200 0.245 0.000 1.037 135 S HN 0.629 nan 8.310 nan 0.000 0.520 136 N N 0.259 118.970 118.700 0.020 0.000 2.525 136 N HA 0.618 5.348 4.740 -0.016 0.000 0.288 136 N C -0.218 175.252 175.510 -0.066 0.000 1.242 136 N CA -0.638 52.425 53.050 0.022 0.000 0.905 136 N CB 1.473 40.006 38.487 0.077 0.000 1.258 136 N HN 0.909 nan 8.380 nan 0.000 0.551 137 A N 0.028 122.811 122.820 -0.062 0.000 2.406 137 A HA 0.485 4.795 4.320 -0.016 0.000 0.243 137 A C 0.409 177.871 177.584 -0.203 0.000 1.082 137 A CA 0.137 52.057 52.037 -0.195 0.000 0.786 137 A CB -0.210 18.733 19.000 -0.096 0.000 1.029 137 A HN 0.715 nan 8.150 nan 0.000 0.495 138 T N -2.274 112.075 114.554 -0.342 0.000 2.896 138 T HA 0.619 4.959 4.350 -0.016 0.000 0.297 138 T C -1.020 173.582 174.700 -0.163 0.000 1.108 138 T CA -0.681 61.273 62.100 -0.244 0.000 1.004 138 T CB 1.355 69.976 68.868 -0.412 0.000 1.159 138 T HN 0.806 nan 8.240 nan 0.000 0.499 139 V N 1.610 121.527 119.914 0.005 0.000 2.409 139 V HA 0.465 4.576 4.120 -0.016 0.000 0.290 139 V C 0.007 176.165 176.094 0.107 0.000 1.017 139 V CA -0.769 61.598 62.300 0.111 0.000 0.841 139 V CB 1.160 33.129 31.823 0.244 0.000 1.003 139 V HN 1.053 nan 8.190 nan 0.000 0.426 140 E N 3.521 123.743 120.200 0.036 0.000 2.259 140 E HA 0.272 4.612 4.350 -0.016 0.000 0.281 140 E C -0.575 176.140 176.600 0.191 0.000 1.027 140 E CA -0.579 55.909 56.400 0.147 0.000 0.838 140 E CB 0.767 30.488 29.700 0.034 0.000 1.066 140 E HN 0.829 nan 8.360 nan 0.000 0.401 141 H N 4.792 123.956 119.070 0.156 0.000 2.668 141 H HA 0.364 4.909 4.556 -0.017 0.000 0.303 141 H C -1.120 174.211 175.328 0.004 0.000 1.074 141 H CA -0.474 55.603 56.048 0.047 0.000 1.406 141 H CB 0.419 30.266 29.762 0.141 0.000 1.442 141 H HN 0.366 nan 8.280 nan 0.000 0.482 142 L N 6.889 127.904 121.223 -0.346 0.000 2.362 142 L HA 0.362 4.692 4.340 -0.016 0.000 0.275 142 L C -0.552 176.155 176.870 -0.272 0.000 0.998 142 L CA -0.887 53.859 54.840 -0.157 0.000 0.820 142 L CB 1.551 43.575 42.059 -0.059 0.000 1.270 142 L HN 0.797 nan 8.230 nan 0.000 0.415 143 H N 2.038 120.996 119.070 -0.188 0.000 2.961 143 H HA 0.583 5.129 4.556 -0.017 0.000 0.371 143 H C -3.200 172.096 175.328 -0.053 0.000 1.190 143 H CA -2.591 53.360 56.048 -0.162 0.000 1.138 143 H CB 2.298 31.988 29.762 -0.120 0.000 1.816 143 H HN 0.223 nan 8.280 nan 0.000 0.551 144 P HA 0.163 nan 4.420 nan 0.000 0.285 144 P C 0.845 177.997 177.300 -0.246 0.000 1.259 144 P CA -0.198 62.745 63.100 -0.262 0.000 0.794 144 P CB 1.147 32.653 31.700 -0.323 0.000 0.940 145 M N 1.843 121.319 119.600 -0.206 0.000 2.357 145 M HA 0.309 4.779 4.480 -0.016 0.000 0.266 145 M C 1.099 177.379 176.300 -0.033 0.000 1.095 145 M CA 2.038 57.285 55.300 -0.087 0.000 1.156 145 M CB -1.127 31.444 32.600 -0.048 0.000 1.365 145 M HN 0.536 nan 8.290 nan 0.000 0.447 146 G N -0.659 108.113 108.800 -0.047 0.000 3.003 146 G HA2 0.442 4.392 3.960 -0.016 0.000 0.243 146 G HA3 0.442 4.392 3.960 -0.016 0.000 0.243 146 G C -0.334 174.507 174.900 -0.098 0.000 1.176 146 G CA 0.685 45.759 45.100 -0.043 0.000 0.812 146 G HN 0.355 nan 8.290 nan 0.000 0.584 147 D N -0.450 119.915 120.400 -0.058 0.000 2.234 147 D HA 0.046 4.676 4.640 -0.016 0.000 0.205 147 D C 1.591 177.911 176.300 0.033 0.000 0.962 147 D CA 1.555 55.509 54.000 -0.076 0.000 0.855 147 D CB -0.589 40.194 40.800 -0.029 0.000 0.951 147 D HN 0.501 nan 8.370 nan 0.000 0.500 148 N N 0.028 118.804 118.700 0.127 0.000 2.197 148 N HA 0.310 5.040 4.740 -0.016 0.000 0.201 148 N C 0.217 175.937 175.510 0.351 0.000 1.148 148 N CA -0.058 53.143 53.050 0.252 0.000 0.883 148 N CB 0.789 39.386 38.487 0.184 0.000 1.012 148 N HN 0.034 nan 8.380 nan 0.000 0.507 149 V N 1.290 121.363 119.914 0.265 0.000 2.444 149 V HA 0.577 4.687 4.120 -0.016 0.000 0.294 149 V C -1.077 175.137 176.094 0.199 0.000 1.022 149 V CA -0.835 61.610 62.300 0.243 0.000 0.850 149 V CB 1.447 33.350 31.823 0.134 0.000 0.992 149 V HN 0.424 nan 8.190 nan 0.000 0.426 150 L N 6.077 127.474 121.223 0.291 0.000 2.296 150 L HA 0.624 4.954 4.340 -0.016 0.000 0.286 150 L C -0.278 176.669 176.870 0.130 0.000 1.023 150 L CA 0.065 55.021 54.840 0.194 0.000 0.812 150 L CB 1.803 44.045 42.059 0.304 0.000 1.223 150 L HN 0.469 nan 8.230 nan 0.000 0.421 151 V N 4.256 124.147 119.914 -0.038 0.000 2.427 151 V HA 0.767 4.877 4.120 -0.016 0.000 0.286 151 V C 0.597 176.770 176.094 0.132 0.000 1.034 151 V CA -0.434 61.878 62.300 0.020 0.000 0.893 151 V CB 1.198 32.973 31.823 -0.080 0.000 0.982 151 V HN 0.867 nan 8.190 nan 0.000 0.452 152 G N 2.274 111.186 108.800 0.187 0.000 2.453 152 G HA2 0.626 4.577 3.960 -0.016 0.000 0.323 152 G HA3 0.626 4.577 3.960 -0.016 0.000 0.323 152 G C -0.851 174.163 174.900 0.190 0.000 1.198 152 G CA -0.538 44.697 45.100 0.225 0.000 0.959 152 G HN 0.764 nan 8.290 nan 0.000 0.482 153 S N 0.250 116.080 115.700 0.217 0.000 2.668 153 S HA 0.752 5.212 4.470 -0.016 0.000 0.277 153 S C -1.194 173.516 174.600 0.182 0.000 1.170 153 S CA -0.858 57.402 58.200 0.099 0.000 0.994 153 S CB 0.311 63.552 63.200 0.068 0.000 1.051 153 S HN 1.176 nan 8.310 nan 0.000 0.484 154 F N 2.249 122.186 119.950 -0.020 0.000 2.601 154 F HA 0.938 5.455 4.527 -0.015 0.000 0.309 154 F C -0.343 175.348 175.800 -0.182 0.000 1.089 154 F CA -1.124 56.826 58.000 -0.084 0.000 0.940 154 F CB 0.907 39.847 39.000 -0.100 0.000 1.273 154 F HN 0.653 nan 8.300 nan 0.000 0.450 155 A N 2.816 125.605 122.820 -0.052 0.000 2.286 155 A HA 0.893 5.203 4.320 -0.016 0.000 0.286 155 A C -0.544 176.900 177.584 -0.234 0.000 1.097 155 A CA -0.764 51.137 52.037 -0.228 0.000 0.821 155 A CB 1.111 20.001 19.000 -0.183 0.000 1.076 155 A HN 1.004 nan 8.150 nan 0.000 0.490 156 R N -0.695 119.446 120.500 -0.598 0.000 2.680 156 R HA 0.611 4.941 4.340 -0.016 0.000 0.269 156 R C -1.149 174.732 176.300 -0.698 0.000 1.026 156 R CA 0.095 55.768 56.100 -0.712 0.000 0.889 156 R CB 2.080 31.730 30.300 -1.083 0.000 1.241 156 R HN 0.992 nan 8.270 nan 0.000 0.463 157 T N -0.632 113.679 114.554 -0.405 0.000 2.903 157 T HA 0.607 4.947 4.350 -0.016 0.000 0.299 157 T C -0.893 173.727 174.700 -0.133 0.000 1.093 157 T CA -0.639 61.385 62.100 -0.126 0.000 1.002 157 T CB 1.107 70.024 68.868 0.081 0.000 1.127 157 T HN 0.241 nan 8.240 nan 0.000 0.488 158 F N 0.874 121.022 119.950 0.329 0.000 2.480 158 F HA 0.622 5.140 4.527 -0.016 0.000 0.329 158 F C 0.951 176.861 175.800 0.184 0.000 1.091 158 F CA -0.811 57.357 58.000 0.280 0.000 0.972 158 F CB 2.246 41.454 39.000 0.346 0.000 1.150 158 F HN 0.559 nan 8.300 nan 0.000 0.467 159 S N 3.020 118.854 115.700 0.223 0.000 2.562 159 S HA 0.585 5.045 4.470 -0.016 0.000 0.275 159 S C -0.389 174.192 174.600 -0.031 0.000 1.281 159 S CA -0.611 57.562 58.200 -0.043 0.000 1.045 159 S CB 0.533 63.676 63.200 -0.096 0.000 0.962 159 S HN 0.354 nan 8.310 nan 0.000 0.503 160 L N 2.677 123.838 121.223 -0.103 0.000 2.331 160 L HA 0.536 4.866 4.340 -0.016 0.000 0.275 160 L C 1.887 178.702 176.870 -0.092 0.000 1.022 160 L CA -0.929 53.866 54.840 -0.074 0.000 0.812 160 L CB 0.836 42.875 42.059 -0.034 0.000 1.257 160 L HN 0.790 nan 8.230 nan 0.000 0.435 161 R N 1.275 121.727 120.500 -0.080 0.000 2.154 161 R HA -0.194 4.136 4.340 -0.016 0.000 0.248 161 R C 1.104 177.373 176.300 -0.052 0.000 1.155 161 R CA 2.380 58.442 56.100 -0.063 0.000 0.979 161 R CB -1.577 28.692 30.300 -0.052 0.000 0.869 161 R HN 0.861 nan 8.270 nan 0.000 0.452 162 D N -2.023 118.349 120.400 -0.047 0.000 2.363 162 D HA 0.255 4.885 4.640 -0.016 0.000 0.226 162 D C 1.334 177.609 176.300 -0.041 0.000 1.020 162 D CA 0.999 54.979 54.000 -0.032 0.000 0.892 162 D CB 0.361 41.151 40.800 -0.017 0.000 0.900 162 D HN 0.665 nan 8.370 nan 0.000 0.531 163 G N -0.628 108.126 108.800 -0.078 0.000 2.213 163 G HA2 -0.172 3.779 3.960 -0.016 0.000 0.226 163 G HA3 -0.172 3.779 3.960 -0.016 0.000 0.226 163 G C 0.773 175.565 174.900 -0.181 0.000 0.992 163 G CA -0.113 44.922 45.100 -0.107 0.000 0.632 163 G HN 0.667 nan 8.290 nan 0.000 0.511 164 G N -0.934 107.786 108.800 -0.132 0.000 2.494 164 G HA2 0.601 4.552 3.960 -0.016 0.000 0.270 164 G HA3 0.601 4.552 3.960 -0.016 0.000 0.270 164 G C -0.616 174.124 174.900 -0.267 0.000 1.423 164 G CA -0.671 44.379 45.100 -0.083 0.000 1.055 164 G HN 0.407 nan 8.290 nan 0.000 0.536 165 Y N -2.290 118.090 120.300 0.134 0.000 2.512 165 Y HA 0.468 5.006 4.550 -0.019 0.000 0.348 165 Y C -1.231 174.847 175.900 0.296 0.000 0.990 165 Y CA -0.712 57.499 58.100 0.185 0.000 1.033 165 Y CB 2.514 41.050 38.460 0.126 0.000 1.259 165 Y HN 0.497 nan 8.280 nan 0.000 0.461 166 Y N 2.699 123.234 120.300 0.391 0.000 2.326 166 Y HA 0.603 5.142 4.550 -0.017 0.000 0.331 166 Y C -0.513 175.687 175.900 0.500 0.000 0.962 166 Y CA -1.194 57.152 58.100 0.410 0.000 1.167 166 Y CB 1.172 39.872 38.460 0.400 0.000 1.148 166 Y HN 0.570 nan 8.280 nan 0.000 0.463 167 S N 6.148 121.873 115.700 0.042 0.000 2.621 167 S HA 0.910 5.370 4.470 -0.016 0.000 0.302 167 S C -0.996 173.549 174.600 -0.091 0.000 1.093 167 S CA -0.560 57.623 58.200 -0.027 0.000 1.017 167 S CB 1.777 64.948 63.200 -0.049 0.000 1.077 167 S HN 0.702 nan 8.310 nan 0.000 0.517 168 F N -0.875 118.840 119.950 -0.392 0.000 2.662 168 F HA 0.810 5.328 4.527 -0.016 0.000 0.312 168 F C -1.229 174.316 175.800 -0.426 0.000 1.113 168 F CA -1.509 56.153 58.000 -0.562 0.000 0.951 168 F CB 1.221 39.483 39.000 -1.230 0.000 1.344 168 F HN 0.586 nan 8.300 nan 0.000 0.462 169 V N 0.102 119.835 119.914 -0.302 0.000 2.680 169 V HA 0.888 4.998 4.120 -0.016 0.000 0.309 169 V C -1.141 174.751 176.094 -0.335 0.000 1.052 169 V CA -1.022 61.070 62.300 -0.347 0.000 0.908 169 V CB 1.186 32.874 31.823 -0.226 0.000 1.001 169 V HN 0.841 nan 8.190 nan 0.000 0.431 170 V N 2.842 122.437 119.914 -0.533 0.000 2.540 170 V HA 0.554 4.664 4.120 -0.016 0.000 0.302 170 V C -0.909 174.957 176.094 -0.380 0.000 1.035 170 V CA -0.297 61.684 62.300 -0.531 0.000 0.873 170 V CB 1.694 32.884 31.823 -1.056 0.000 0.992 170 V HN 0.998 nan 8.190 nan 0.000 0.428 171 D N 2.589 122.887 120.400 -0.170 0.000 2.375 171 D HA 0.618 5.248 4.640 -0.016 0.000 0.247 171 D C -0.648 175.665 176.300 0.022 0.000 1.061 171 D CA -0.071 53.895 54.000 -0.057 0.000 0.834 171 D CB 2.312 43.102 40.800 -0.017 0.000 1.247 171 D HN 0.544 nan 8.370 nan 0.000 0.489 172 S N 0.249 116.000 115.700 0.085 0.000 2.568 172 S HA 0.739 5.199 4.470 -0.016 0.000 0.293 172 S C -0.052 174.644 174.600 0.161 0.000 1.089 172 S CA -0.706 57.587 58.200 0.154 0.000 0.945 172 S CB 1.614 64.952 63.200 0.230 0.000 1.077 172 S HN 0.638 nan 8.310 nan 0.000 0.485 173 H N 1.600 120.772 119.070 0.171 0.000 2.727 173 H HA 0.712 5.258 4.556 -0.016 0.000 0.330 173 H C -0.442 175.008 175.328 0.203 0.000 0.986 173 H CA -1.102 55.047 56.048 0.168 0.000 1.251 173 H CB 0.810 30.652 29.762 0.134 0.000 1.493 173 H HN 0.700 nan 8.280 nan 0.000 0.515 174 M N 1.385 121.136 119.600 0.251 0.000 2.066 174 M HA 0.560 5.031 4.480 -0.016 0.000 0.340 174 M C -0.281 176.170 176.300 0.252 0.000 1.053 174 M CA -0.841 54.615 55.300 0.260 0.000 0.983 174 M CB -0.145 32.648 32.600 0.322 0.000 1.520 174 M HN 0.922 nan 8.290 nan 0.000 0.428 175 H N 3.287 122.459 119.070 0.170 0.000 2.552 175 H HA 0.680 5.226 4.556 -0.016 0.000 0.311 175 H C -1.844 173.553 175.328 0.115 0.000 1.071 175 H CA -0.523 55.642 56.048 0.195 0.000 1.307 175 H CB 0.573 30.421 29.762 0.143 0.000 1.416 175 H HN 0.716 nan 8.280 nan 0.000 0.464 176 F N 2.329 122.338 119.950 0.099 0.000 2.397 176 F HA 0.334 4.851 4.527 -0.017 0.000 0.331 176 F C 1.553 177.407 175.800 0.089 0.000 1.090 176 F CA -0.713 57.335 58.000 0.081 0.000 1.065 176 F CB 1.898 40.844 39.000 -0.089 0.000 1.184 176 F HN 0.692 nan 8.300 nan 0.000 0.499 177 K N 2.463 123.008 120.400 0.241 0.000 1.974 177 K HA -0.009 4.302 4.320 -0.016 0.000 0.232 177 K C 0.257 176.942 176.600 0.141 0.000 1.027 177 K CA 2.067 58.448 56.287 0.158 0.000 1.049 177 K CB -0.749 31.830 32.500 0.131 0.000 0.732 177 K HN 1.002 nan 8.250 nan 0.000 0.452 178 S N -2.609 113.167 115.700 0.126 0.000 2.966 178 S HA 0.316 4.776 4.470 -0.016 0.000 0.857 178 S C 0.738 175.418 174.600 0.134 0.000 0.947 178 S CA 0.646 58.914 58.200 0.113 0.000 1.385 178 S CB -1.930 61.324 63.200 0.089 0.000 0.990 178 S HN 1.769 nan 8.310 nan 0.000 0.243 179 A N 1.792 124.676 122.820 0.107 0.000 3.829 179 A HA 0.196 4.507 4.320 -0.016 0.000 0.264 179 A C 1.186 178.850 177.584 0.134 0.000 0.998 179 A CA 1.156 53.258 52.037 0.108 0.000 1.270 179 A CB -2.414 16.642 19.000 0.093 0.000 1.063 179 A HN 2.887 nan 8.150 nan 0.000 0.879 180 I N -3.920 116.730 120.570 0.134 0.000 9.286 180 I HA -0.260 3.901 4.170 -0.016 0.000 0.127 180 I C 1.218 177.357 176.117 0.037 0.000 1.868 180 I CA 1.699 63.062 61.300 0.105 0.000 2.042 180 I CB -1.696 36.335 38.000 0.051 0.000 3.987 180 I HN 0.591 nan 8.210 nan 0.000 0.171 181 H N 2.405 121.278 119.070 -0.327 0.000 2.270 181 H HA 0.017 4.563 4.556 -0.017 0.000 0.299 181 H C -1.480 173.525 175.328 -0.539 0.000 1.077 181 H CA 2.682 58.390 56.048 -0.566 0.000 1.294 181 H CB -0.979 28.407 29.762 -0.627 0.000 1.371 181 H HN 0.533 nan 8.280 nan 0.000 0.491 182 P HA 0.250 nan 4.420 nan 0.000 0.347 182 P C 0.888 178.039 177.300 -0.247 0.000 1.277 182 P CA 0.539 63.417 63.100 -0.369 0.000 0.796 182 P CB 0.293 31.659 31.700 -0.556 0.000 1.787 183 S N -0.947 114.626 115.700 -0.212 0.000 2.493 183 S HA -0.021 4.439 4.470 -0.016 0.000 0.243 183 S C 1.517 176.015 174.600 -0.172 0.000 0.991 183 S CA 1.295 59.391 58.200 -0.173 0.000 0.957 183 S CB -1.782 61.334 63.200 -0.140 0.000 0.756 183 S HN 0.599 nan 8.310 nan 0.000 0.521 184 I N 1.028 121.488 120.570 -0.184 0.000 2.996 184 I HA 0.527 4.687 4.170 -0.016 0.000 0.285 184 I C 1.109 177.200 176.117 -0.043 0.000 1.173 184 I CA 0.241 61.469 61.300 -0.119 0.000 1.396 184 I CB -2.240 35.712 38.000 -0.080 0.000 1.470 184 I HN 1.961 nan 8.210 nan 0.000 0.586 185 L N 2.838 124.052 121.223 -0.015 0.000 2.912 185 L HA 0.381 4.712 4.340 -0.016 0.000 0.582 185 L C 1.465 178.242 176.870 -0.155 0.000 1.001 185 L CA 1.673 56.485 54.840 -0.048 0.000 1.305 185 L CB -2.628 39.412 42.059 -0.032 0.000 1.620 185 L HN 2.914 nan 8.230 nan 0.000 0.785 186 Q N -0.246 119.469 119.800 -0.141 0.000 1.790 186 Q HA -0.171 4.160 4.340 -0.016 0.000 0.171 186 Q C 2.169 178.137 176.000 -0.053 0.000 2.942 186 Q CA 4.346 60.093 55.803 -0.093 0.000 0.220 186 Q CB -2.109 26.570 28.738 -0.099 0.000 0.236 186 Q HN 3.149 nan 8.270 nan 0.000 0.361 187 N N 0.375 119.062 118.700 -0.021 0.000 2.439 187 N HA 0.665 5.396 4.740 -0.016 0.000 0.249 187 N C 1.596 177.147 175.510 0.069 0.000 1.003 187 N CA 1.088 54.152 53.050 0.024 0.000 0.942 187 N CB 0.588 39.080 38.487 0.008 0.000 1.115 187 N HN 2.193 nan 8.380 nan 0.000 0.505 188 G N 0.078 108.898 108.800 0.033 0.000 3.076 188 G HA2 0.249 4.199 3.960 -0.016 0.000 0.256 188 G HA3 0.249 4.199 3.960 -0.016 0.000 0.256 188 G C 0.683 175.582 174.900 -0.001 0.000 1.589 188 G CA 0.631 45.750 45.100 0.032 0.000 1.044 188 G HN 1.837 nan 8.290 nan 0.000 0.563 189 G N 0.550 109.333 108.800 -0.030 0.000 3.265 189 G HA2 0.796 4.746 3.960 -0.016 0.000 0.171 189 G HA3 0.796 4.746 3.960 -0.016 0.000 0.171 189 G C -2.562 172.238 174.900 -0.167 0.000 1.110 189 G CA 0.618 45.677 45.100 -0.067 0.000 0.855 189 G HN 0.950 nan 8.290 nan 0.000 0.658 190 P HA 0.496 nan 4.420 nan 0.000 0.274 190 P C -1.044 175.821 177.300 -0.724 0.000 1.256 190 P CA -0.142 62.590 63.100 -0.613 0.000 0.795 190 P CB 1.242 32.282 31.700 -1.100 0.000 1.038 191 M N 0.675 119.824 119.600 -0.753 0.000 2.436 191 M HA 0.488 4.958 4.480 -0.016 0.000 0.331 191 M C -1.383 174.352 176.300 -0.942 0.000 1.135 191 M CA -0.535 54.335 55.300 -0.717 0.000 0.987 191 M CB 0.705 33.072 32.600 -0.387 0.000 1.687 191 M HN 0.149 nan 8.290 nan 0.000 0.445 192 F N 2.573 122.130 119.950 -0.655 0.000 2.450 192 F HA 0.790 5.309 4.527 -0.014 0.000 0.332 192 F C 0.044 175.371 175.800 -0.789 0.000 1.093 192 F CA -0.871 56.655 58.000 -0.790 0.000 1.003 192 F CB 1.739 39.996 39.000 -1.237 0.000 1.151 192 F HN 0.634 nan 8.300 nan 0.000 0.474 193 A N 3.499 126.162 122.820 -0.262 0.000 2.363 193 A HA 0.527 4.837 4.320 -0.016 0.000 0.296 193 A C -1.409 176.173 177.584 -0.003 0.000 1.237 193 A CA -0.480 51.451 52.037 -0.178 0.000 0.773 193 A CB 0.036 18.886 19.000 -0.249 0.000 1.153 193 A HN 0.657 nan 8.150 nan 0.000 0.473 194 F N 3.135 123.137 119.950 0.087 0.000 2.427 194 F HA 0.611 5.129 4.527 -0.014 0.000 0.352 194 F C 0.477 176.289 175.800 0.020 0.000 1.100 194 F CA 0.231 58.309 58.000 0.129 0.000 1.191 194 F CB 0.603 39.767 39.000 0.273 0.000 1.128 194 F HN 0.570 nan 8.300 nan 0.000 0.533 195 R N 5.775 125.788 120.500 -0.811 0.000 2.686 195 R HA 0.594 4.925 4.340 -0.016 0.000 0.283 195 R C -1.129 174.701 176.300 -0.785 0.000 0.978 195 R CA -1.157 54.565 56.100 -0.631 0.000 0.897 195 R CB 2.587 32.635 30.300 -0.421 0.000 1.192 195 R HN 0.804 nan 8.270 nan 0.000 0.457 196 R N -0.216 120.050 120.500 -0.389 0.000 2.774 196 R HA 0.711 5.042 4.340 -0.016 0.000 0.272 196 R C -1.091 175.239 176.300 0.050 0.000 1.000 196 R CA -0.960 55.040 56.100 -0.168 0.000 0.906 196 R CB 1.579 31.834 30.300 -0.075 0.000 1.227 196 R HN 0.359 nan 8.270 nan 0.000 0.468 197 V N -1.872 118.096 119.914 0.090 0.000 2.962 197 V HA 0.618 4.728 4.120 -0.016 0.000 0.313 197 V C -0.796 175.389 176.094 0.153 0.000 1.099 197 V CA -0.962 61.423 62.300 0.143 0.000 0.971 197 V CB 2.194 34.111 31.823 0.155 0.000 1.028 197 V HN 0.793 nan 8.190 nan 0.000 0.430 198 E N 1.787 122.074 120.200 0.145 0.000 2.171 198 E HA 0.559 4.899 4.350 -0.016 0.000 0.271 198 E C -1.082 175.540 176.600 0.037 0.000 0.916 198 E CA -0.306 56.159 56.400 0.108 0.000 0.774 198 E CB 2.566 32.339 29.700 0.122 0.000 1.128 198 E HN 0.876 nan 8.360 nan 0.000 0.403 199 E N 1.882 122.068 120.200 -0.022 0.000 2.199 199 E HA 0.416 4.756 4.350 -0.016 0.000 0.269 199 E C -0.873 175.543 176.600 -0.307 0.000 0.899 199 E CA -0.682 55.539 56.400 -0.299 0.000 0.772 199 E CB 1.354 30.789 29.700 -0.441 0.000 1.155 199 E HN 0.101 nan 8.360 nan 0.000 0.408 200 L N 4.137 125.125 121.223 -0.392 0.000 2.495 200 L HA 0.293 4.623 4.340 -0.016 0.000 0.248 200 L C -1.113 175.701 176.870 -0.094 0.000 1.229 200 L CA -0.483 54.257 54.840 -0.166 0.000 0.942 200 L CB 0.104 42.135 42.059 -0.047 0.000 1.242 200 L HN 0.458 nan 8.230 nan 0.000 0.484 201 H N -0.066 118.915 119.070 -0.150 0.000 2.469 201 H HA 0.814 5.361 4.556 -0.015 0.000 0.342 201 H C 0.148 175.405 175.328 -0.119 0.000 1.115 201 H CA -0.794 55.122 56.048 -0.220 0.000 1.204 201 H CB 2.091 31.532 29.762 -0.535 0.000 1.492 201 H HN 0.485 nan 8.280 nan 0.000 0.499 202 S N -0.003 115.715 115.700 0.031 0.000 2.806 202 S HA 0.330 4.790 4.470 -0.016 0.000 0.315 202 S C 1.220 175.776 174.600 -0.072 0.000 1.127 202 S CA -0.274 57.923 58.200 -0.005 0.000 0.918 202 S CB 0.389 63.585 63.200 -0.006 0.000 1.240 202 S HN 0.708 nan 8.310 nan 0.000 0.552 203 N N -0.526 118.126 118.700 -0.080 0.000 2.515 203 N HA 0.082 4.812 4.740 -0.016 0.000 0.185 203 N C 1.466 176.883 175.510 -0.155 0.000 1.109 203 N CA 1.367 54.331 53.050 -0.142 0.000 0.903 203 N CB -0.812 37.603 38.487 -0.119 0.000 0.969 203 N HN 0.865 nan 8.380 nan 0.000 0.450 204 T N -4.824 109.667 114.554 -0.105 0.000 2.964 204 T HA 0.243 4.584 4.350 -0.016 0.000 0.250 204 T C -0.012 174.647 174.700 -0.068 0.000 0.982 204 T CA -0.048 62.001 62.100 -0.085 0.000 0.959 204 T CB 0.349 69.184 68.868 -0.055 0.000 1.141 204 T HN 0.408 nan 8.240 nan 0.000 0.494 205 E N 1.208 121.373 120.200 -0.058 0.000 2.265 205 E HA 0.540 4.880 4.350 -0.016 0.000 0.262 205 E C -1.848 174.744 176.600 -0.012 0.000 0.889 205 E CA -0.715 55.667 56.400 -0.030 0.000 0.789 205 E CB 2.167 31.860 29.700 -0.011 0.000 1.221 205 E HN 0.089 nan 8.360 nan 0.000 0.414 206 L N 1.549 122.765 121.223 -0.012 0.000 2.325 206 L HA 0.732 5.062 4.340 -0.016 0.000 0.278 206 L C 0.419 177.379 176.870 0.150 0.000 1.023 206 L CA -0.428 54.446 54.840 0.056 0.000 0.811 206 L CB 1.929 43.868 42.059 -0.200 0.000 1.249 206 L HN 0.605 nan 8.230 nan 0.000 0.431 207 G N 2.495 111.457 108.800 0.269 0.000 2.701 207 G HA2 0.732 4.682 3.960 -0.016 0.000 0.300 207 G HA3 0.732 4.682 3.960 -0.016 0.000 0.300 207 G C -1.404 173.562 174.900 0.110 0.000 1.410 207 G CA -0.409 44.771 45.100 0.134 0.000 1.014 207 G HN 0.637 nan 8.290 nan 0.000 0.509 208 I N -0.957 119.676 120.570 0.105 0.000 2.730 208 I HA 0.829 4.989 4.170 -0.016 0.000 0.298 208 I C -1.015 175.126 176.117 0.039 0.000 1.089 208 I CA -1.447 59.903 61.300 0.084 0.000 1.041 208 I CB 2.529 40.626 38.000 0.162 0.000 1.235 208 I HN 0.214 nan 8.210 nan 0.000 0.423 209 V N 3.446 123.380 119.914 0.033 0.000 2.384 209 V HA 0.459 4.569 4.120 -0.016 0.000 0.287 209 V C -0.298 175.794 176.094 -0.002 0.000 1.020 209 V CA -0.339 61.950 62.300 -0.019 0.000 0.850 209 V CB 1.375 33.207 31.823 0.015 0.000 0.987 209 V HN 0.859 nan 8.190 nan 0.000 0.436 210 E N 3.300 123.443 120.200 -0.095 0.000 2.199 210 E HA 0.554 4.894 4.350 -0.016 0.000 0.269 210 E C -1.864 174.599 176.600 -0.229 0.000 0.899 210 E CA -0.626 55.749 56.400 -0.041 0.000 0.772 210 E CB 1.644 31.374 29.700 0.051 0.000 1.155 210 E HN 0.614 nan 8.360 nan 0.000 0.408 211 Y N 1.856 122.154 120.300 -0.004 0.000 2.377 211 Y HA 0.321 4.865 4.550 -0.010 0.000 0.339 211 Y C -0.189 175.593 175.900 -0.196 0.000 1.011 211 Y CA -0.572 57.486 58.100 -0.071 0.000 1.093 211 Y CB 1.923 40.422 38.460 0.065 0.000 1.201 211 Y HN 0.367 nan 8.280 nan 0.000 0.455 212 Q N 3.636 123.301 119.800 -0.225 0.000 2.292 212 Q HA 0.440 4.771 4.340 -0.016 0.000 0.270 212 Q C -1.630 174.130 176.000 -0.401 0.000 1.024 212 Q CA -0.825 54.850 55.803 -0.213 0.000 0.768 212 Q CB 2.363 31.061 28.738 -0.067 0.000 1.250 212 Q HN 0.642 nan 8.270 nan 0.000 0.447 213 H N 0.745 119.950 119.070 0.224 0.000 2.924 213 H HA 0.558 5.104 4.556 -0.015 0.000 0.333 213 H C -1.000 174.424 175.328 0.160 0.000 0.979 213 H CA -0.541 55.629 56.048 0.202 0.000 1.326 213 H CB 1.667 31.576 29.762 0.244 0.000 1.600 213 H HN 0.747 nan 8.280 nan 0.000 0.520 214 A N 3.637 126.456 122.820 -0.001 0.000 2.295 214 A HA 0.782 5.093 4.320 -0.016 0.000 0.318 214 A C -0.768 176.744 177.584 -0.119 0.000 1.134 214 A CA -0.532 51.322 52.037 -0.306 0.000 0.827 214 A CB 0.504 18.836 19.000 -1.113 0.000 1.136 214 A HN 0.585 nan 8.150 nan 0.000 0.493 215 F N -1.949 117.881 119.950 -0.200 0.000 2.693 215 F HA 0.737 5.258 4.527 -0.011 0.000 0.309 215 F C 0.545 176.307 175.800 -0.062 0.000 1.129 215 F CA -0.441 57.483 58.000 -0.126 0.000 0.948 215 F CB 1.015 39.990 39.000 -0.041 0.000 1.315 215 F HN 0.650 nan 8.300 nan 0.000 0.447 216 K N -0.187 120.253 120.400 0.067 0.000 2.099 216 K HA 0.427 4.737 4.320 -0.016 0.000 0.203 216 K C 0.627 177.473 176.600 0.410 0.000 1.047 216 K CA 1.651 57.992 56.287 0.090 0.000 0.963 216 K CB -0.489 31.996 32.500 -0.024 0.000 0.759 216 K HN 0.986 nan 8.250 nan 0.000 0.451 217 T N 0.342 115.133 114.554 0.394 0.000 2.900 217 T HA 0.557 4.897 4.350 -0.016 0.000 0.303 217 T C -3.165 171.594 174.700 0.098 0.000 1.142 217 T CA -1.971 60.303 62.100 0.289 0.000 1.007 217 T CB 1.998 70.941 68.868 0.126 0.000 1.156 217 T HN 0.077 nan 8.240 nan 0.000 0.490 218 P HA 0.659 nan 4.420 nan 0.000 0.297 218 P C 0.570 177.763 177.300 -0.178 0.000 1.331 218 P CA 0.395 63.291 63.100 -0.340 0.000 0.803 218 P CB 0.245 31.617 31.700 -0.547 0.000 0.929 219 I N 0.000 120.489 120.570 -0.135 0.000 2.984 219 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 219 I CA 0.000 61.220 61.300 -0.133 0.000 1.566 219 I CB 0.000 37.933 38.000 -0.111 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494