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 1q1a_1_A DATA FIRST_RESID 5 DATA SEQUENCE TASTEMSVRK IAAHMKSNPN AKVIFMVGAG ISTSCGIPDF RSPGTGLYHN DATA SEQUENCE LARLKLPYPE AVFDVDFFQS DPLPFYTLAK ELYPGNFRPS KFHYLLKLFQ DATA SEQUENCE DKDVLKRVYT QNIDTLERQA GVKDDLIIEA HGSFAHCHCI GCGKVYPPQV DATA SEQUENCE FKSKLAEHPI KDFVKCDVCG ELVKPAIVFF GEDLPDSFSE TWLNDSEWLR DATA SEQUENCE EKITTXXXXP QQPLVIVVGT SLAVYPFASL PEEIPRKVKR VLCNLETVGD DATA SEQUENCE FKANKRPTDL IVHQYSDEFA EQLVEELGWQ EDFEKILTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.719 174.700 0.031 0.000 1.109 5 T CA 0.000 62.118 62.100 0.029 0.000 1.349 5 T CB 0.000 68.884 68.868 0.026 0.000 0.612 6 A N 2.093 124.930 122.820 0.029 0.000 2.448 6 A HA 0.583 4.917 4.320 0.023 0.000 0.239 6 A C 0.845 178.449 177.584 0.034 0.000 1.080 6 A CA 0.371 52.424 52.037 0.027 0.000 0.779 6 A CB -0.340 18.673 19.000 0.023 0.000 1.026 6 A HN 1.121 nan 8.150 nan 0.000 0.499 7 S N -0.099 115.620 115.700 0.033 0.000 2.584 7 S HA 0.230 4.713 4.470 0.023 0.000 0.270 7 S C 1.048 175.672 174.600 0.040 0.000 1.346 7 S CA 0.263 58.487 58.200 0.039 0.000 1.018 7 S CB 0.531 63.751 63.200 0.034 0.000 0.899 7 S HN 1.380 nan 8.310 nan 0.000 0.542 8 T N -2.106 112.479 114.554 0.052 0.000 3.148 8 T HA 0.105 4.469 4.350 0.023 0.000 0.253 8 T C 1.219 175.945 174.700 0.044 0.000 1.134 8 T CA 0.584 62.717 62.100 0.055 0.000 1.051 8 T CB -0.360 68.559 68.868 0.085 0.000 0.959 8 T HN 0.691 nan 8.240 nan 0.000 0.525 9 E N 1.738 121.956 120.200 0.031 0.000 2.097 9 E HA -0.122 4.242 4.350 0.023 0.000 0.196 9 E C 2.010 178.611 176.600 0.002 0.000 1.000 9 E CA 1.544 57.950 56.400 0.010 0.000 0.804 9 E CB -0.505 29.199 29.700 0.007 0.000 0.740 9 E HN 0.591 nan 8.360 nan 0.000 0.454 10 M N -0.588 119.017 119.600 0.009 0.000 2.117 10 M HA -0.153 4.341 4.480 0.023 0.000 0.262 10 M C 2.350 178.655 176.300 0.008 0.000 1.065 10 M CA 1.425 56.728 55.300 0.005 0.000 1.114 10 M CB -0.117 32.488 32.600 0.008 0.000 1.361 10 M HN 0.019 nan 8.290 nan 0.000 0.408 11 S N 0.128 115.837 115.700 0.016 0.000 2.355 11 S HA -0.088 4.396 4.470 0.023 0.000 0.222 11 S C 1.926 176.547 174.600 0.036 0.000 1.031 11 S CA 1.170 59.383 58.200 0.022 0.000 0.993 11 S CB -0.307 62.905 63.200 0.020 0.000 0.859 11 S HN 0.252 nan 8.310 nan 0.000 0.453 12 V N 1.887 121.823 119.914 0.036 0.000 2.594 12 V HA -0.119 4.014 4.120 0.023 0.000 0.253 12 V C 2.395 178.463 176.094 -0.043 0.000 1.069 12 V CA 1.544 63.844 62.300 -0.000 0.000 1.082 12 V CB -0.656 31.116 31.823 -0.084 0.000 0.680 12 V HN 0.356 nan 8.190 nan 0.000 0.469 13 R N 0.377 120.858 120.500 -0.032 0.000 2.096 13 R HA -0.164 4.190 4.340 0.023 0.000 0.235 13 R C 2.309 178.598 176.300 -0.019 0.000 1.127 13 R CA 1.464 57.541 56.100 -0.039 0.000 0.968 13 R CB -0.107 30.177 30.300 -0.026 0.000 0.861 13 R HN 0.471 nan 8.270 nan 0.000 0.440 14 K N -0.033 120.369 120.400 0.004 0.000 2.148 14 K HA -0.074 4.260 4.320 0.023 0.000 0.204 14 K C 1.976 178.606 176.600 0.051 0.000 1.050 14 K CA 1.203 57.505 56.287 0.026 0.000 0.942 14 K CB -0.003 32.514 32.500 0.029 0.000 0.724 14 K HN 0.256 nan 8.250 nan 0.000 0.446 15 I N 0.909 121.503 120.570 0.039 0.000 2.252 15 I HA -0.232 3.951 4.170 0.023 0.000 0.245 15 I C 2.512 178.657 176.117 0.046 0.000 1.102 15 I CA 0.953 62.290 61.300 0.060 0.000 1.385 15 I CB -0.378 37.666 38.000 0.072 0.000 1.064 15 I HN 0.108 nan 8.210 nan 0.000 0.414 16 A N 0.884 123.684 122.820 -0.034 0.000 1.902 16 A HA -0.140 4.193 4.320 0.023 0.000 0.217 16 A C 2.551 180.101 177.584 -0.056 0.000 1.181 16 A CA 1.794 53.769 52.037 -0.104 0.000 0.623 16 A CB -0.792 18.110 19.000 -0.164 0.000 0.818 16 A HN 0.422 nan 8.150 nan 0.000 0.443 17 A N -0.992 121.819 122.820 -0.016 0.000 1.933 17 A HA -0.186 4.148 4.320 0.023 0.000 0.218 17 A C 2.001 179.595 177.584 0.018 0.000 1.175 17 A CA 2.104 54.139 52.037 -0.004 0.000 0.628 17 A CB -0.862 18.143 19.000 0.009 0.000 0.814 17 A HN 0.783 nan 8.150 nan 0.000 0.444 18 H N -0.762 118.298 119.070 -0.017 0.000 2.321 18 H HA -0.024 4.546 4.556 0.022 0.000 0.300 18 H C 2.006 177.336 175.328 0.003 0.000 1.087 18 H CA 2.205 58.253 56.048 0.000 0.000 1.319 18 H CB -0.205 29.566 29.762 0.014 0.000 1.379 18 H HN 0.423 nan 8.280 nan 0.000 0.501 19 M N 0.092 119.748 119.600 0.094 0.000 2.159 19 M HA -0.150 4.343 4.480 0.023 0.000 0.263 19 M C 2.113 178.402 176.300 -0.019 0.000 1.063 19 M CA 1.677 57.004 55.300 0.046 0.000 1.110 19 M CB -0.020 32.588 32.600 0.013 0.000 1.374 19 M HN 0.240 nan 8.290 nan 0.000 0.411 20 K N -0.043 120.333 120.400 -0.040 0.000 2.148 20 K HA -0.084 4.250 4.320 0.023 0.000 0.204 20 K C 1.997 178.572 176.600 -0.041 0.000 1.050 20 K CA 1.756 58.026 56.287 -0.028 0.000 0.942 20 K CB -0.189 32.290 32.500 -0.035 0.000 0.724 20 K HN 0.371 nan 8.250 nan 0.000 0.446 21 S N 0.124 115.773 115.700 -0.084 0.000 2.528 21 S HA 0.038 4.521 4.470 0.023 0.000 0.219 21 S C 0.371 174.888 174.600 -0.137 0.000 0.985 21 S CA 0.038 58.178 58.200 -0.101 0.000 0.914 21 S CB 0.009 63.143 63.200 -0.110 0.000 0.776 21 S HN 0.169 nan 8.310 nan 0.000 0.526 22 N N 1.960 120.554 118.700 -0.177 0.000 2.679 22 N HA 0.307 5.060 4.740 0.023 0.000 0.302 22 N C -2.300 173.187 175.510 -0.038 0.000 1.941 22 N CA -1.296 51.663 53.050 -0.152 0.000 0.875 22 N CB 1.649 39.947 38.487 -0.315 0.000 1.278 22 N HN 0.234 nan 8.380 nan 0.000 0.490 23 P HA -0.114 nan 4.420 nan 0.000 0.221 23 P C -0.184 177.158 177.300 0.071 0.000 1.150 23 P CA 1.027 64.156 63.100 0.048 0.000 0.800 23 P CB 0.303 32.029 31.700 0.044 0.000 0.787 24 N N 0.230 118.964 118.700 0.056 0.000 2.466 24 N HA 0.320 5.073 4.740 0.023 0.000 0.251 24 N C -0.222 175.360 175.510 0.120 0.000 1.164 24 N CA -0.321 52.776 53.050 0.078 0.000 0.888 24 N CB 0.093 38.609 38.487 0.049 0.000 1.177 24 N HN 0.110 nan 8.380 nan 0.000 0.498 25 A N 1.140 124.059 122.820 0.164 0.000 2.446 25 A HA 0.272 4.606 4.320 0.023 0.000 0.282 25 A C -0.158 177.645 177.584 0.366 0.000 1.102 25 A CA -0.805 51.388 52.037 0.260 0.000 0.737 25 A CB 1.047 20.131 19.000 0.139 0.000 1.212 25 A HN 0.108 nan 8.150 nan 0.000 0.434 26 K N 0.608 121.309 120.400 0.501 0.000 2.286 26 K HA 0.398 4.732 4.320 0.023 0.000 0.256 26 K C -0.245 176.591 176.600 0.393 0.000 0.999 26 K CA -0.117 56.378 56.287 0.347 0.000 0.908 26 K CB 0.698 33.288 32.500 0.150 0.000 0.981 26 K HN 0.399 nan 8.250 nan 0.000 0.500 27 V N 2.796 122.912 119.914 0.338 0.000 2.483 27 V HA 0.341 4.474 4.120 0.023 0.000 0.295 27 V C 0.077 176.313 176.094 0.236 0.000 1.035 27 V CA -0.740 61.733 62.300 0.288 0.000 0.896 27 V CB 1.322 33.347 31.823 0.337 0.000 0.986 27 V HN 0.530 nan 8.190 nan 0.000 0.447 28 I N 4.082 124.743 120.570 0.152 0.000 2.377 28 I HA 0.476 4.660 4.170 0.023 0.000 0.293 28 I C -0.924 175.230 176.117 0.061 0.000 0.987 28 I CA -0.184 61.247 61.300 0.217 0.000 1.185 28 I CB 1.466 39.653 38.000 0.311 0.000 1.341 28 I HN 0.421 nan 8.210 nan 0.000 0.455 29 F N 5.746 125.825 119.950 0.215 0.000 2.480 29 F HA 0.588 5.130 4.527 0.025 0.000 0.329 29 F C -0.003 175.943 175.800 0.243 0.000 1.091 29 F CA -0.577 57.537 58.000 0.190 0.000 0.972 29 F CB 1.771 40.862 39.000 0.152 0.000 1.150 29 F HN 0.177 nan 8.300 nan 0.000 0.467 30 M N 4.834 124.657 119.600 0.373 0.000 2.106 30 M HA 0.542 5.035 4.480 0.023 0.000 0.288 30 M C -1.194 175.293 176.300 0.313 0.000 0.941 30 M CA -0.773 54.747 55.300 0.366 0.000 0.934 30 M CB 1.841 34.533 32.600 0.153 0.000 1.551 30 M HN 0.403 nan 8.290 nan 0.000 0.437 31 V N 0.059 120.133 119.914 0.268 0.000 3.074 31 V HA 1.139 5.273 4.120 0.023 0.000 0.314 31 V C -0.297 175.712 176.094 -0.143 0.000 1.117 31 V CA -0.347 61.977 62.300 0.041 0.000 1.014 31 V CB 1.751 33.590 31.823 0.027 0.000 1.057 31 V HN 0.857 nan 8.190 nan 0.000 0.438 32 G N -0.306 108.388 108.800 -0.176 0.000 3.135 32 G HA2 0.648 4.621 3.960 0.023 0.000 0.278 32 G HA3 0.648 4.621 3.960 0.023 0.000 0.278 32 G C 0.708 175.529 174.900 -0.132 0.000 1.302 32 G CA -0.172 44.805 45.100 -0.205 0.000 0.880 32 G HN 1.468 nan 8.290 nan 0.000 0.574 33 A N -0.780 122.007 122.820 -0.055 0.000 2.032 33 A HA 0.083 4.416 4.320 0.023 0.000 0.221 33 A C 2.493 180.030 177.584 -0.079 0.000 1.165 33 A CA 2.552 54.581 52.037 -0.014 0.000 0.645 33 A CB -1.025 18.040 19.000 0.109 0.000 0.807 33 A HN 1.374 nan 8.150 nan 0.000 0.453 34 G N 0.912 109.647 108.800 -0.108 0.000 2.450 34 G HA2 -0.211 3.763 3.960 0.023 0.000 0.220 34 G HA3 -0.211 3.763 3.960 0.023 0.000 0.220 34 G C 1.399 176.195 174.900 -0.173 0.000 1.130 34 G CA 1.140 46.161 45.100 -0.132 0.000 0.760 34 G HN 0.982 nan 8.290 nan 0.000 0.557 35 I N -2.242 118.175 120.570 -0.256 0.000 3.444 35 I HA 0.234 4.418 4.170 0.023 0.000 0.287 35 I C 1.419 177.461 176.117 -0.126 0.000 1.302 35 I CA 0.833 61.929 61.300 -0.340 0.000 1.368 35 I CB 0.393 38.027 38.000 -0.611 0.000 1.048 35 I HN -0.046 nan 8.210 nan 0.000 0.487 36 S N 0.288 115.969 115.700 -0.031 0.000 2.603 36 S HA 0.041 4.525 4.470 0.023 0.000 0.232 36 S C 1.742 176.337 174.600 -0.009 0.000 1.016 36 S CA 0.510 58.748 58.200 0.063 0.000 0.976 36 S CB 0.205 63.428 63.200 0.039 0.000 0.921 36 S HN 0.690 nan 8.310 nan 0.000 0.516 37 T N 1.166 115.701 114.554 -0.031 0.000 2.788 37 T HA -0.134 4.229 4.350 0.023 0.000 0.268 37 T C 2.001 176.703 174.700 0.004 0.000 1.044 37 T CA 1.681 63.760 62.100 -0.035 0.000 1.139 37 T CB -0.679 68.172 68.868 -0.027 0.000 0.867 37 T HN 0.434 nan 8.240 nan 0.000 0.454 38 S N 0.404 116.124 115.700 0.033 0.000 2.507 38 S HA -0.040 4.444 4.470 0.023 0.000 0.235 38 S C 1.955 176.601 174.600 0.077 0.000 0.988 38 S CA 0.521 58.750 58.200 0.048 0.000 0.944 38 S CB -1.288 61.951 63.200 0.065 0.000 0.762 38 S HN 0.697 nan 8.310 nan 0.000 0.526 39 C N 0.937 120.290 119.300 0.089 0.000 2.562 39 C HA 0.592 5.066 4.460 0.023 0.000 0.266 39 C C 2.104 177.206 174.990 0.188 0.000 1.382 39 C CA -0.157 58.941 59.018 0.133 0.000 1.742 39 C CB -1.196 26.611 27.740 0.113 0.000 1.812 39 C HN 0.850 nan 8.230 nan 0.000 0.559 40 G N 0.674 109.540 108.800 0.109 0.000 2.163 40 G HA2 -0.185 3.788 3.960 0.023 0.000 0.213 40 G HA3 -0.185 3.788 3.960 0.023 0.000 0.213 40 G C -0.130 174.808 174.900 0.065 0.000 0.991 40 G CA -0.357 44.831 45.100 0.146 0.000 0.653 40 G HN 0.526 nan 8.290 nan 0.000 0.518 41 I N 2.107 122.602 120.570 -0.126 0.000 2.307 41 I HA 0.304 4.487 4.170 0.023 0.000 0.289 41 I C -2.050 173.936 176.117 -0.220 0.000 1.021 41 I CA -2.260 58.867 61.300 -0.289 0.000 1.224 41 I CB 1.577 39.290 38.000 -0.477 0.000 1.376 41 I HN -0.143 nan 8.210 nan 0.000 0.470 42 P HA 0.024 nan 4.420 nan 0.000 0.269 42 P C -0.800 176.266 177.300 -0.389 0.000 1.215 42 P CA -0.232 62.726 63.100 -0.237 0.000 0.780 42 P CB 0.476 32.051 31.700 -0.207 0.000 0.898 43 D N 0.588 120.807 120.400 -0.302 0.000 2.425 43 D HA 0.097 4.750 4.640 0.023 0.000 0.274 43 D C 0.336 176.321 176.300 -0.525 0.000 1.242 43 D CA 0.219 54.022 54.000 -0.329 0.000 1.060 43 D CB -0.107 40.631 40.800 -0.104 0.000 1.112 43 D HN 0.227 nan 8.370 nan 0.000 0.561 44 F N -1.740 118.133 119.950 -0.127 0.000 2.553 44 F HA 0.331 4.871 4.527 0.021 0.000 0.282 44 F C 2.258 178.074 175.800 0.026 0.000 1.089 44 F CA -0.047 57.827 58.000 -0.210 0.000 1.411 44 F CB 0.188 38.963 39.000 -0.375 0.000 1.125 44 F HN 0.043 nan 8.300 nan 0.000 0.610 45 R N -0.496 120.169 120.500 0.275 0.000 2.437 45 R HA 0.262 4.615 4.340 0.023 0.000 0.257 45 R C 0.224 176.590 176.300 0.112 0.000 0.927 45 R CA -0.052 56.236 56.100 0.313 0.000 1.078 45 R CB 0.423 30.909 30.300 0.311 0.000 1.161 45 R HN -0.043 nan 8.270 nan 0.000 0.529 46 S N 3.007 118.692 115.700 -0.025 0.000 2.537 46 S HA 0.117 4.601 4.470 0.023 0.000 0.286 46 S C -2.294 172.065 174.600 -0.402 0.000 1.299 46 S CA -0.812 57.307 58.200 -0.134 0.000 1.067 46 S CB 0.709 63.848 63.200 -0.101 0.000 0.864 46 S HN -0.043 nan 8.310 nan 0.000 0.494 47 P HA 0.111 nan 4.420 nan 0.000 0.262 47 P C 1.140 178.203 177.300 -0.394 0.000 1.182 47 P CA 1.102 63.896 63.100 -0.509 0.000 0.761 47 P CB 0.204 31.813 31.700 -0.151 0.000 0.795 48 G N 3.065 111.634 108.800 -0.386 0.000 2.779 48 G HA2 -0.366 3.607 3.960 0.023 0.000 0.230 48 G HA3 -0.366 3.607 3.960 0.023 0.000 0.230 48 G C 1.214 176.075 174.900 -0.064 0.000 1.243 48 G CA 0.949 45.994 45.100 -0.090 0.000 0.769 48 G HN 0.594 nan 8.290 nan 0.000 0.516 49 T N -0.029 114.452 114.554 -0.121 0.000 3.057 49 T HA 0.489 4.853 4.350 0.023 0.000 0.254 49 T C 1.598 176.258 174.700 -0.067 0.000 1.094 49 T CA 1.248 63.307 62.100 -0.068 0.000 1.088 49 T CB 0.184 69.015 68.868 -0.061 0.000 0.934 49 T HN 1.570 nan 8.240 nan 0.000 0.497 50 G N 2.180 110.920 108.800 -0.099 0.000 2.491 50 G HA2 0.355 4.329 3.960 0.023 0.000 0.238 50 G HA3 0.355 4.329 3.960 0.023 0.000 0.238 50 G C 0.900 175.829 174.900 0.048 0.000 1.277 50 G CA -0.566 44.519 45.100 -0.026 0.000 0.851 50 G HN 0.214 nan 8.290 nan 0.000 0.573 51 L N 2.202 123.358 121.223 -0.112 0.000 2.013 51 L HA -0.155 4.198 4.340 0.023 0.000 0.212 51 L C 2.244 179.190 176.870 0.126 0.000 1.073 51 L CA 1.933 56.714 54.840 -0.098 0.000 0.753 51 L CB -0.916 40.930 42.059 -0.355 0.000 0.890 51 L HN 0.787 nan 8.230 nan 0.000 0.432 52 Y N -1.119 119.326 120.300 0.241 0.000 2.574 52 Y HA -0.175 4.389 4.550 0.023 0.000 0.294 52 Y C 2.219 178.164 175.900 0.075 0.000 1.142 52 Y CA 0.428 58.643 58.100 0.192 0.000 1.314 52 Y CB -0.065 38.528 38.460 0.223 0.000 0.991 52 Y HN 0.394 nan 8.280 nan 0.000 0.555 53 H N -0.986 118.202 119.070 0.197 0.000 2.551 53 H HA 0.146 4.715 4.556 0.022 0.000 0.271 53 H C 0.225 175.603 175.328 0.083 0.000 0.984 53 H CA 0.256 56.376 56.048 0.120 0.000 1.164 53 H CB 0.380 30.194 29.762 0.087 0.000 1.437 53 H HN 0.383 nan 8.280 nan 0.000 0.550 54 N N 0.817 119.624 118.700 0.179 0.000 2.517 54 N HA 0.144 4.898 4.740 0.023 0.000 0.285 54 N C 0.220 175.786 175.510 0.093 0.000 1.528 54 N CA 0.120 53.236 53.050 0.111 0.000 0.892 54 N CB 1.166 39.702 38.487 0.082 0.000 1.356 54 N HN 0.241 nan 8.380 nan 0.000 0.495 55 L N 0.101 121.383 121.223 0.098 0.000 3.122 55 L HA 0.349 4.702 4.340 0.023 0.000 0.274 55 L C 1.928 178.827 176.870 0.048 0.000 1.222 55 L CA 0.020 54.909 54.840 0.081 0.000 1.028 55 L CB 0.363 42.489 42.059 0.113 0.000 1.386 55 L HN 0.061 nan 8.230 nan 0.000 0.578 56 A N 0.607 123.453 122.820 0.043 0.000 1.948 56 A HA -0.232 4.102 4.320 0.023 0.000 0.220 56 A C 2.222 179.822 177.584 0.027 0.000 1.177 56 A CA 1.588 53.641 52.037 0.027 0.000 0.636 56 A CB -0.240 18.777 19.000 0.029 0.000 0.815 56 A HN 0.300 nan 8.150 nan 0.000 0.449 57 R N -0.330 120.191 120.500 0.034 0.000 2.193 57 R HA 0.056 4.409 4.340 0.023 0.000 0.229 57 R C 1.728 178.051 176.300 0.038 0.000 1.110 57 R CA 0.802 56.923 56.100 0.035 0.000 0.988 57 R CB -0.711 29.612 30.300 0.039 0.000 0.871 57 R HN 0.601 nan 8.270 nan 0.000 0.458 58 L N 0.351 121.596 121.223 0.038 0.000 2.395 58 L HA 0.019 4.372 4.340 0.023 0.000 0.218 58 L C 0.223 177.112 176.870 0.032 0.000 1.130 58 L CA 0.310 55.176 54.840 0.043 0.000 0.826 58 L CB -0.280 41.806 42.059 0.044 0.000 0.941 58 L HN 0.167 nan 8.230 nan 0.000 0.451 59 K N 0.917 121.326 120.400 0.014 0.000 3.278 59 K HA -0.192 4.142 4.320 0.023 0.000 0.270 59 K C -0.278 176.311 176.600 -0.019 0.000 0.955 59 K CA 0.192 56.482 56.287 0.004 0.000 0.723 59 K CB -1.836 30.677 32.500 0.022 0.000 1.382 59 K HN 0.259 nan 8.250 nan 0.000 0.461 60 L N -0.499 120.673 121.223 -0.085 0.000 2.468 60 L HA 0.133 4.486 4.340 0.023 0.000 0.254 60 L C -0.694 176.032 176.870 -0.239 0.000 1.171 60 L CA -1.723 52.974 54.840 -0.238 0.000 0.809 60 L CB 0.125 41.953 42.059 -0.385 0.000 1.155 60 L HN -0.070 nan 8.230 nan 0.000 0.473 61 P HA -0.091 nan 4.420 nan 0.000 0.217 61 P C -1.368 175.915 177.300 -0.028 0.000 1.150 61 P CA 1.233 64.236 63.100 -0.161 0.000 0.832 61 P CB 0.133 31.717 31.700 -0.193 0.000 0.787 62 Y N -8.856 111.300 120.300 -0.239 0.000 2.620 62 Y HA 0.423 4.987 4.550 0.023 0.000 0.331 62 Y C -2.601 173.145 175.900 -0.255 0.000 1.173 62 Y CA -2.557 55.413 58.100 -0.217 0.000 1.076 62 Y CB -0.356 37.975 38.460 -0.214 0.000 1.336 62 Y HN -0.331 nan 8.280 nan 0.000 0.459 63 P HA -0.202 nan 4.420 nan 0.000 0.215 63 P C 0.850 177.942 177.300 -0.348 0.000 1.163 63 P CA 2.622 65.608 63.100 -0.190 0.000 0.894 63 P CB 0.277 31.886 31.700 -0.151 0.000 0.791 64 E N -0.929 119.016 120.200 -0.427 0.000 2.333 64 E HA -0.120 4.244 4.350 0.023 0.000 0.198 64 E C 1.942 178.485 176.600 -0.094 0.000 1.007 64 E CA 0.723 56.975 56.400 -0.247 0.000 0.845 64 E CB -0.417 29.133 29.700 -0.250 0.000 0.766 64 E HN 0.197 nan 8.360 nan 0.000 0.507 65 A N 0.843 123.276 122.820 -0.645 0.000 2.070 65 A HA -0.122 4.211 4.320 0.023 0.000 0.220 65 A C 2.315 179.700 177.584 -0.333 0.000 1.159 65 A CA 0.777 52.363 52.037 -0.751 0.000 0.656 65 A CB -0.454 17.607 19.000 -1.564 0.000 0.800 65 A HN 0.228 nan 8.150 nan 0.000 0.453 66 V N -1.699 118.058 119.914 -0.260 0.000 2.720 66 V HA -0.105 4.029 4.120 0.023 0.000 0.256 66 V C 1.198 177.091 176.094 -0.335 0.000 1.082 66 V CA 1.552 63.767 62.300 -0.142 0.000 1.101 66 V CB -0.543 31.172 31.823 -0.180 0.000 0.693 66 V HN 0.586 nan 8.190 nan 0.000 0.479 67 F N -0.384 119.453 119.950 -0.189 0.000 2.735 67 F HA 0.386 4.925 4.527 0.021 0.000 0.304 67 F C 0.572 176.029 175.800 -0.571 0.000 1.119 67 F CA -0.449 57.014 58.000 -0.895 0.000 1.280 67 F CB 0.564 39.125 39.000 -0.732 0.000 0.994 67 F HN 0.093 nan 8.300 nan 0.000 0.520 68 D N 0.829 121.315 120.400 0.143 0.000 2.233 68 D HA 0.079 4.732 4.640 0.023 0.000 0.240 68 D C 1.017 177.627 176.300 0.518 0.000 1.074 68 D CA 0.044 54.276 54.000 0.388 0.000 0.838 68 D CB 2.478 43.476 40.800 0.329 0.000 1.124 68 D HN 0.082 nan 8.370 nan 0.000 0.475 69 V N 4.394 124.605 119.914 0.496 0.000 2.490 69 V HA -0.187 3.946 4.120 0.023 0.000 0.250 69 V C 1.406 177.682 176.094 0.302 0.000 1.061 69 V CA 1.783 64.308 62.300 0.376 0.000 1.064 69 V CB -0.106 31.823 31.823 0.178 0.000 0.670 69 V HN 0.572 nan 8.190 nan 0.000 0.461 70 D N -0.690 119.868 120.400 0.263 0.000 2.123 70 D HA -0.148 4.505 4.640 0.023 0.000 0.200 70 D C 1.862 178.275 176.300 0.189 0.000 0.976 70 D CA 1.439 55.552 54.000 0.189 0.000 0.831 70 D CB -0.209 40.692 40.800 0.169 0.000 0.974 70 D HN 0.558 nan 8.370 nan 0.000 0.469 71 F N 1.024 121.052 119.950 0.130 0.000 2.146 71 F HA -0.150 4.391 4.527 0.022 0.000 0.298 71 F C 2.077 177.940 175.800 0.105 0.000 1.096 71 F CA 0.731 58.778 58.000 0.078 0.000 1.275 71 F CB -0.419 38.597 39.000 0.026 0.000 1.008 71 F HN -0.172 nan 8.300 nan 0.000 0.480 72 F N 1.433 121.420 119.950 0.063 0.000 2.120 72 F HA -0.285 4.256 4.527 0.023 0.000 0.300 72 F C 2.643 178.342 175.800 -0.167 0.000 1.095 72 F CA 2.392 60.384 58.000 -0.013 0.000 1.249 72 F CB -0.982 38.103 39.000 0.141 0.000 0.995 72 F HN 0.193 nan 8.300 nan 0.000 0.480 73 Q N -0.059 119.649 119.800 -0.153 0.000 2.124 73 Q HA -0.191 4.163 4.340 0.023 0.000 0.202 73 Q C 2.313 178.117 176.000 -0.327 0.000 0.977 73 Q CA 2.012 57.664 55.803 -0.252 0.000 0.850 73 Q CB -0.236 28.465 28.738 -0.062 0.000 0.901 73 Q HN 0.568 nan 8.270 nan 0.000 0.429 74 S N -0.820 114.678 115.700 -0.336 0.000 2.406 74 S HA -0.090 4.393 4.470 0.023 0.000 0.228 74 S C 0.296 174.617 174.600 -0.465 0.000 1.020 74 S CA 0.992 58.984 58.200 -0.346 0.000 0.965 74 S CB 0.290 63.308 63.200 -0.304 0.000 0.798 74 S HN 0.412 nan 8.310 nan 0.000 0.488 75 D N 0.686 120.675 120.400 -0.687 0.000 2.333 75 D HA 0.298 4.951 4.640 0.023 0.000 0.225 75 D C -2.579 173.329 176.300 -0.654 0.000 1.345 75 D CA -1.477 52.144 54.000 -0.633 0.000 0.971 75 D CB 1.857 42.336 40.800 -0.536 0.000 1.451 75 D HN -0.014 nan 8.370 nan 0.000 0.561 76 P HA -0.003 nan 4.420 nan 0.000 0.241 76 P C 1.788 178.990 177.300 -0.164 0.000 1.191 76 P CA -0.093 62.589 63.100 -0.697 0.000 0.771 76 P CB 0.762 31.691 31.700 -1.285 0.000 0.929 77 L N 0.407 121.469 121.223 -0.269 0.000 1.989 77 L HA -0.101 4.252 4.340 0.023 0.000 0.211 77 L C -0.508 176.515 176.870 0.256 0.000 1.071 77 L CA 2.522 57.420 54.840 0.097 0.000 0.749 77 L CB -1.820 40.305 42.059 0.109 0.000 0.890 77 L HN 0.030 nan 8.230 nan 0.000 0.431 78 P HA -0.256 nan 4.420 nan 0.000 0.215 78 P C 1.424 178.915 177.300 0.319 0.000 1.157 78 P CA 1.610 64.882 63.100 0.285 0.000 0.874 78 P CB -0.152 31.775 31.700 0.378 0.000 0.790 79 F N -1.427 118.722 119.950 0.331 0.000 2.146 79 F HA -0.194 4.346 4.527 0.022 0.000 0.298 79 F C 2.124 178.167 175.800 0.405 0.000 1.096 79 F CA 1.350 59.536 58.000 0.311 0.000 1.275 79 F CB -1.037 38.243 39.000 0.467 0.000 1.008 79 F HN -0.150 nan 8.300 nan 0.000 0.480 80 Y N 0.804 121.270 120.300 0.276 0.000 2.165 80 Y HA -0.253 4.311 4.550 0.023 0.000 0.286 80 Y C 2.710 178.628 175.900 0.029 0.000 1.155 80 Y CA 2.220 60.432 58.100 0.187 0.000 1.164 80 Y CB -1.217 37.448 38.460 0.341 0.000 0.978 80 Y HN 0.033 nan 8.280 nan 0.000 0.513 81 T N 0.127 114.816 114.554 0.225 0.000 2.708 81 T HA -0.203 4.161 4.350 0.023 0.000 0.266 81 T C 1.907 176.638 174.700 0.052 0.000 1.037 81 T CA 1.512 63.689 62.100 0.128 0.000 1.146 81 T CB -0.651 68.294 68.868 0.128 0.000 0.865 81 T HN 0.185 nan 8.240 nan 0.000 0.435 82 L N 1.325 122.547 121.223 -0.002 0.000 2.109 82 L HA 0.247 4.601 4.340 0.023 0.000 0.207 82 L C 2.570 179.414 176.870 -0.043 0.000 1.086 82 L CA 1.536 56.361 54.840 -0.026 0.000 0.760 82 L CB -0.984 41.041 42.059 -0.057 0.000 0.910 82 L HN 0.208 nan 8.230 nan 0.000 0.437 83 A N -0.424 122.276 122.820 -0.200 0.000 1.978 83 A HA -0.250 4.084 4.320 0.023 0.000 0.220 83 A C 2.273 179.907 177.584 0.083 0.000 1.170 83 A CA 1.921 53.928 52.037 -0.051 0.000 0.636 83 A CB -0.533 18.382 19.000 -0.143 0.000 0.810 83 A HN 0.542 nan 8.150 nan 0.000 0.448 84 K N -0.437 119.976 120.400 0.022 0.000 2.103 84 K HA -0.148 4.185 4.320 0.023 0.000 0.207 84 K C 1.726 178.362 176.600 0.060 0.000 1.048 84 K CA 1.407 57.703 56.287 0.015 0.000 0.930 84 K CB -0.115 32.392 32.500 0.012 0.000 0.716 84 K HN 0.425 nan 8.250 nan 0.000 0.444 85 E N 0.665 120.912 120.200 0.078 0.000 2.216 85 E HA -0.104 4.259 4.350 0.023 0.000 0.192 85 E C 1.785 178.488 176.600 0.172 0.000 0.988 85 E CA 0.812 57.278 56.400 0.109 0.000 0.834 85 E CB 0.086 29.838 29.700 0.087 0.000 0.772 85 E HN 0.341 nan 8.360 nan 0.000 0.479 86 L N -2.896 118.426 121.223 0.165 0.000 2.728 86 L HA 0.329 4.683 4.340 0.023 0.000 0.238 86 L C 0.464 177.380 176.870 0.077 0.000 1.143 86 L CA -0.439 54.501 54.840 0.166 0.000 0.937 86 L CB -0.405 41.782 42.059 0.213 0.000 1.225 86 L HN -0.221 nan 8.230 nan 0.000 0.507 87 Y N 2.799 123.013 120.300 -0.143 0.000 2.526 87 Y HA 0.333 4.890 4.550 0.011 0.000 0.330 87 Y C -1.773 174.046 175.900 -0.136 0.000 1.156 87 Y CA -1.521 56.300 58.100 -0.466 0.000 1.419 87 Y CB 0.182 38.421 38.460 -0.367 0.000 1.250 87 Y HN 0.143 nan 8.280 nan 0.000 0.540 88 P HA 0.241 nan 4.420 nan 0.000 0.271 88 P C 0.251 177.609 177.300 0.097 0.000 1.233 88 P CA 1.254 64.346 63.100 -0.013 0.000 0.789 88 P CB 0.788 32.411 31.700 -0.128 0.000 0.951 89 G N 1.349 110.217 108.800 0.115 0.000 3.465 89 G HA2 -0.171 3.803 3.960 0.023 0.000 0.196 89 G HA3 -0.171 3.803 3.960 0.023 0.000 0.196 89 G C 0.549 175.423 174.900 -0.043 0.000 1.170 89 G CA 0.247 45.375 45.100 0.048 0.000 0.887 89 G HN 0.613 nan 8.290 nan 0.000 0.444 90 N N 0.228 118.807 118.700 -0.202 0.000 2.203 90 N HA 0.443 5.197 4.740 0.023 0.000 0.207 90 N C 0.019 175.247 175.510 -0.469 0.000 1.130 90 N CA -0.327 52.510 53.050 -0.354 0.000 0.861 90 N CB -0.005 38.212 38.487 -0.450 0.000 1.005 90 N HN 0.327 nan 8.380 nan 0.000 0.507 91 F N 0.566 120.504 119.950 -0.019 0.000 2.425 91 F HA 0.545 5.085 4.527 0.022 0.000 0.331 91 F C 0.888 176.666 175.800 -0.036 0.000 1.085 91 F CA -1.034 56.950 58.000 -0.026 0.000 1.028 91 F CB 1.407 40.385 39.000 -0.036 0.000 1.177 91 F HN -0.283 nan 8.300 nan 0.000 0.487 92 R N 1.628 122.220 120.500 0.154 0.000 2.711 92 R HA 0.482 4.835 4.340 0.023 0.000 0.284 92 R C -2.677 173.637 176.300 0.024 0.000 0.968 92 R CA -1.978 54.169 56.100 0.077 0.000 0.924 92 R CB 1.515 31.869 30.300 0.089 0.000 1.162 92 R HN 0.282 nan 8.270 nan 0.000 0.465 93 P HA -0.035 nan 4.420 nan 0.000 0.269 93 P C -0.492 176.815 177.300 0.012 0.000 1.215 93 P CA -0.045 62.881 63.100 -0.289 0.000 0.780 93 P CB 0.751 32.085 31.700 -0.610 0.000 0.898 94 S N 1.139 117.003 115.700 0.274 0.000 2.707 94 S HA 0.307 4.791 4.470 0.023 0.000 0.276 94 S C 1.053 175.847 174.600 0.324 0.000 1.179 94 S CA -0.524 57.868 58.200 0.320 0.000 0.992 94 S CB 0.926 64.329 63.200 0.339 0.000 1.030 94 S HN 0.265 nan 8.310 nan 0.000 0.554 95 K N -0.497 120.120 120.400 0.361 0.000 2.103 95 K HA -0.071 4.263 4.320 0.023 0.000 0.207 95 K C 1.679 178.514 176.600 0.391 0.000 1.048 95 K CA 1.510 58.065 56.287 0.448 0.000 0.930 95 K CB -0.440 32.293 32.500 0.390 0.000 0.716 95 K HN 0.623 nan 8.250 nan 0.000 0.444 96 F N 1.305 121.338 119.950 0.137 0.000 2.186 96 F HA -0.187 4.352 4.527 0.021 0.000 0.299 96 F C 1.921 177.649 175.800 -0.119 0.000 1.090 96 F CA 1.621 59.618 58.000 -0.006 0.000 1.307 96 F CB -0.126 38.807 39.000 -0.111 0.000 1.019 96 F HN 0.103 nan 8.300 nan 0.000 0.489 97 H N -1.999 117.083 119.070 0.021 0.000 2.387 97 H HA -0.174 4.398 4.556 0.027 0.000 0.299 97 H C 1.801 176.962 175.328 -0.279 0.000 1.090 97 H CA 2.433 58.365 56.048 -0.194 0.000 1.332 97 H CB -0.522 29.067 29.762 -0.289 0.000 1.386 97 H HN 0.371 nan 8.280 nan 0.000 0.516 98 Y N -0.554 119.839 120.300 0.155 0.000 2.439 98 Y HA -0.125 4.437 4.550 0.019 0.000 0.292 98 Y C 2.245 178.296 175.900 0.251 0.000 1.130 98 Y CA 0.064 58.266 58.100 0.168 0.000 1.254 98 Y CB 0.078 38.609 38.460 0.119 0.000 1.000 98 Y HN 0.175 nan 8.280 nan 0.000 0.554 99 L N -0.068 121.253 121.223 0.163 0.000 2.093 99 L HA -0.176 4.177 4.340 0.023 0.000 0.208 99 L C 1.858 178.579 176.870 -0.248 0.000 1.085 99 L CA 1.575 56.359 54.840 -0.094 0.000 0.755 99 L CB -0.503 41.240 42.059 -0.526 0.000 0.904 99 L HN 0.190 nan 8.230 nan 0.000 0.435 100 L N -0.503 120.433 121.223 -0.478 0.000 2.046 100 L HA -0.209 4.145 4.340 0.023 0.000 0.208 100 L C 2.600 179.437 176.870 -0.056 0.000 1.077 100 L CA 1.439 56.007 54.840 -0.454 0.000 0.747 100 L CB -0.705 41.088 42.059 -0.444 0.000 0.896 100 L HN 0.243 nan 8.230 nan 0.000 0.432 101 K N 0.786 121.217 120.400 0.051 0.000 2.097 101 K HA -0.198 4.135 4.320 0.023 0.000 0.206 101 K C 1.945 178.671 176.600 0.210 0.000 1.049 101 K CA 1.376 57.750 56.287 0.145 0.000 0.933 101 K CB -0.483 32.148 32.500 0.219 0.000 0.717 101 K HN 0.079 nan 8.250 nan 0.000 0.442 102 L N -0.151 121.258 121.223 0.310 0.000 2.017 102 L HA -0.037 4.317 4.340 0.023 0.000 0.208 102 L C 1.861 178.943 176.870 0.354 0.000 1.073 102 L CA 1.726 56.783 54.840 0.362 0.000 0.745 102 L CB -0.681 41.681 42.059 0.506 0.000 0.894 102 L HN 0.123 nan 8.230 nan 0.000 0.432 103 F N 0.025 120.062 119.950 0.145 0.000 2.171 103 F HA -0.209 4.331 4.527 0.022 0.000 0.300 103 F C 2.745 178.605 175.800 0.101 0.000 1.090 103 F CA 1.729 59.842 58.000 0.189 0.000 1.293 103 F CB -0.845 38.299 39.000 0.240 0.000 1.013 103 F HN 0.331 nan 8.300 nan 0.000 0.486 104 Q N 0.217 120.166 119.800 0.249 0.000 2.079 104 Q HA -0.198 4.155 4.340 0.023 0.000 0.200 104 Q C 1.655 177.695 176.000 0.067 0.000 0.974 104 Q CA 1.845 57.727 55.803 0.131 0.000 0.840 104 Q CB -0.115 28.681 28.738 0.096 0.000 0.898 104 Q HN 0.220 nan 8.270 nan 0.000 0.430 105 D N 0.313 120.748 120.400 0.059 0.000 2.178 105 D HA -0.130 4.524 4.640 0.023 0.000 0.201 105 D C 1.332 177.587 176.300 -0.076 0.000 0.980 105 D CA 1.010 55.010 54.000 -0.001 0.000 0.842 105 D CB 0.067 40.873 40.800 0.008 0.000 0.948 105 D HN 0.146 nan 8.370 nan 0.000 0.472 106 K N 0.495 120.816 120.400 -0.132 0.000 2.444 106 K HA -0.027 4.306 4.320 0.023 0.000 0.193 106 K C 0.006 176.523 176.600 -0.139 0.000 1.024 106 K CA 0.070 56.196 56.287 -0.268 0.000 1.077 106 K CB 0.294 32.440 32.500 -0.591 0.000 0.833 106 K HN -0.038 nan 8.250 nan 0.000 0.517 107 D N 0.504 120.877 120.400 -0.044 0.000 2.723 107 D HA -0.119 4.534 4.640 0.023 0.000 0.236 107 D C 0.215 176.537 176.300 0.036 0.000 1.138 107 D CA 0.794 54.796 54.000 0.003 0.000 0.676 107 D CB -1.161 39.631 40.800 -0.012 0.000 1.069 107 D HN 0.132 nan 8.370 nan 0.000 0.430 108 V N -2.150 117.810 119.914 0.077 0.000 3.276 108 V HA 0.434 4.567 4.120 0.023 0.000 0.319 108 V C 0.433 176.699 176.094 0.287 0.000 1.427 108 V CA -0.525 61.858 62.300 0.140 0.000 1.102 108 V CB 0.609 32.477 31.823 0.076 0.000 1.020 108 V HN 0.196 nan 8.190 nan 0.000 0.456 109 L N 1.726 123.112 121.223 0.273 0.000 2.255 109 L HA 0.626 4.980 4.340 0.023 0.000 0.289 109 L C 1.168 178.125 176.870 0.145 0.000 1.046 109 L CA 0.156 55.190 54.840 0.322 0.000 0.816 109 L CB 1.430 43.660 42.059 0.285 0.000 1.197 109 L HN 0.191 nan 8.230 nan 0.000 0.427 110 K N 3.590 124.056 120.400 0.109 0.000 2.098 110 K HA 0.179 4.512 4.320 0.023 0.000 0.203 110 K C 0.211 176.784 176.600 -0.045 0.000 1.051 110 K CA 0.882 57.110 56.287 -0.098 0.000 0.957 110 K CB 0.210 32.547 32.500 -0.271 0.000 0.738 110 K HN 0.639 nan 8.250 nan 0.000 0.447 111 R N -1.841 118.709 120.500 0.083 0.000 2.753 111 R HA 0.375 4.728 4.340 0.023 0.000 0.272 111 R C -2.109 174.278 176.300 0.145 0.000 1.034 111 R CA -0.449 55.669 56.100 0.029 0.000 0.869 111 R CB 1.491 31.754 30.300 -0.062 0.000 1.264 111 R HN -0.121 nan 8.270 nan 0.000 0.481 112 V N 3.726 123.657 119.914 0.029 0.000 2.409 112 V HA 0.452 4.586 4.120 0.023 0.000 0.290 112 V C -1.220 174.897 176.094 0.040 0.000 1.017 112 V CA -0.640 61.745 62.300 0.142 0.000 0.841 112 V CB 1.407 33.278 31.823 0.080 0.000 1.003 112 V HN 0.624 nan 8.190 nan 0.000 0.426 113 Y N 2.595 123.020 120.300 0.207 0.000 2.367 113 Y HA 0.554 5.118 4.550 0.024 0.000 0.342 113 Y C 0.759 176.846 175.900 0.310 0.000 0.979 113 Y CA -0.010 58.247 58.100 0.263 0.000 1.161 113 Y CB 1.797 40.377 38.460 0.201 0.000 1.155 113 Y HN 0.566 nan 8.280 nan 0.000 0.503 114 T N 2.724 117.433 114.554 0.258 0.000 2.856 114 T HA 0.262 4.626 4.350 0.023 0.000 0.283 114 T C 0.409 174.935 174.700 -0.290 0.000 1.008 114 T CA -0.539 61.564 62.100 0.005 0.000 0.997 114 T CB 1.199 70.070 68.868 0.005 0.000 0.992 114 T HN 0.785 nan 8.240 nan 0.000 0.454 115 Q N 1.933 121.362 119.800 -0.618 0.000 2.319 115 Q HA 0.206 4.560 4.340 0.023 0.000 0.202 115 Q C 0.021 175.775 176.000 -0.409 0.000 0.896 115 Q CA -0.202 55.041 55.803 -0.933 0.000 0.942 115 Q CB 0.347 28.376 28.738 -1.181 0.000 1.083 115 Q HN 0.490 nan 8.270 nan 0.000 0.510 116 N N 1.287 119.852 118.700 -0.226 0.000 2.525 116 N HA 0.102 4.855 4.740 0.023 0.000 0.271 116 N C 0.628 176.103 175.510 -0.059 0.000 1.194 116 N CA 0.091 53.087 53.050 -0.090 0.000 0.964 116 N CB 0.884 39.352 38.487 -0.032 0.000 1.126 116 N HN 0.224 nan 8.380 nan 0.000 0.452 117 I N -2.180 118.381 120.570 -0.015 0.000 3.941 117 I HA 0.215 4.399 4.170 0.023 0.000 0.335 117 I C 0.260 176.425 176.117 0.080 0.000 1.402 117 I CA -0.224 61.086 61.300 0.015 0.000 1.112 117 I CB -0.034 37.967 38.000 0.001 0.000 1.043 117 I HN 0.212 nan 8.210 nan 0.000 0.395 118 D N 0.011 120.424 120.400 0.021 0.000 2.347 118 D HA -0.092 4.562 4.640 0.023 0.000 0.213 118 D C 0.999 177.288 176.300 -0.018 0.000 0.985 118 D CA 0.818 54.808 54.000 -0.017 0.000 0.879 118 D CB -0.421 40.311 40.800 -0.113 0.000 0.919 118 D HN 0.281 nan 8.370 nan 0.000 0.526 119 T N -0.333 114.216 114.554 -0.009 0.000 4.210 119 T HA -0.215 4.149 4.350 0.023 0.000 0.329 119 T C 0.959 175.620 174.700 -0.065 0.000 0.793 119 T CA 0.868 62.959 62.100 -0.015 0.000 1.935 119 T CB -1.973 66.901 68.868 0.009 0.000 1.918 119 T HN 0.346 nan 8.240 nan 0.000 0.875 120 L N -0.480 120.660 121.223 -0.139 0.000 2.291 120 L HA -0.051 4.302 4.340 0.023 0.000 0.214 120 L C 2.435 179.124 176.870 -0.302 0.000 1.120 120 L CA 1.274 55.910 54.840 -0.339 0.000 0.799 120 L CB -0.228 41.395 42.059 -0.725 0.000 0.925 120 L HN 0.300 nan 8.230 nan 0.000 0.446 121 E N -0.016 120.145 120.200 -0.066 0.000 2.047 121 E HA -0.202 4.162 4.350 0.023 0.000 0.191 121 E C 2.221 178.803 176.600 -0.030 0.000 0.987 121 E CA 0.918 57.333 56.400 0.026 0.000 0.799 121 E CB -0.114 29.622 29.700 0.060 0.000 0.752 121 E HN 0.242 nan 8.360 nan 0.000 0.449 122 R N 0.554 121.038 120.500 -0.027 0.000 2.075 122 R HA -0.158 4.196 4.340 0.023 0.000 0.232 122 R C 2.333 178.621 176.300 -0.020 0.000 1.126 122 R CA 1.587 57.679 56.100 -0.013 0.000 0.963 122 R CB -0.071 30.228 30.300 -0.001 0.000 0.858 122 R HN 0.203 nan 8.270 nan 0.000 0.435 123 Q N -0.472 119.298 119.800 -0.050 0.000 2.291 123 Q HA -0.077 4.276 4.340 0.023 0.000 0.205 123 Q C 1.363 177.341 176.000 -0.037 0.000 0.970 123 Q CA 1.349 57.127 55.803 -0.041 0.000 0.876 123 Q CB 0.063 28.762 28.738 -0.064 0.000 0.935 123 Q HN 0.439 nan 8.270 nan 0.000 0.455 124 A N -0.747 122.014 122.820 -0.099 0.000 2.238 124 A HA 0.304 4.638 4.320 0.023 0.000 0.208 124 A C 1.439 179.068 177.584 0.075 0.000 1.177 124 A CA 0.786 52.762 52.037 -0.103 0.000 0.804 124 A CB -0.167 18.631 19.000 -0.335 0.000 0.823 124 A HN 0.586 nan 8.150 nan 0.000 0.482 125 G N -1.779 107.049 108.800 0.045 0.000 2.179 125 G HA2 -0.178 3.795 3.960 0.023 0.000 0.220 125 G HA3 -0.178 3.795 3.960 0.023 0.000 0.220 125 G C 0.157 175.083 174.900 0.042 0.000 0.990 125 G CA -0.047 45.089 45.100 0.059 0.000 0.646 125 G HN 0.709 nan 8.290 nan 0.000 0.517 126 V N 1.699 121.628 119.914 0.025 0.000 2.585 126 V HA 0.254 4.388 4.120 0.023 0.000 0.296 126 V C 1.141 177.243 176.094 0.014 0.000 1.035 126 V CA 0.155 62.466 62.300 0.018 0.000 1.084 126 V CB 1.030 32.854 31.823 0.001 0.000 0.953 126 V HN 0.386 nan 8.190 nan 0.000 0.483 127 K N 3.468 123.876 120.400 0.014 0.000 2.436 127 K HA 0.013 4.347 4.320 0.023 0.000 0.275 127 K C 1.297 177.897 176.600 0.000 0.000 0.999 127 K CA -0.067 56.225 56.287 0.008 0.000 0.980 127 K CB 0.386 32.890 32.500 0.006 0.000 0.919 127 K HN 0.769 nan 8.250 nan 0.000 0.484 128 D N 2.332 122.733 120.400 0.002 0.000 2.133 128 D HA -0.277 4.377 4.640 0.023 0.000 0.195 128 D C 1.135 177.428 176.300 -0.012 0.000 0.997 128 D CA 1.448 55.448 54.000 -0.000 0.000 0.840 128 D CB 0.179 40.982 40.800 0.006 0.000 0.947 128 D HN 0.676 nan 8.370 nan 0.000 0.452 129 D N 0.178 120.570 120.400 -0.014 0.000 2.263 129 D HA -0.133 4.521 4.640 0.023 0.000 0.208 129 D C 2.015 178.288 176.300 -0.045 0.000 0.971 129 D CA 0.408 54.393 54.000 -0.025 0.000 0.867 129 D CB 0.005 40.792 40.800 -0.022 0.000 0.929 129 D HN 0.358 nan 8.370 nan 0.000 0.492 130 L N 0.423 121.622 121.223 -0.040 0.000 2.607 130 L HA 0.284 4.638 4.340 0.023 0.000 0.228 130 L C 0.541 177.366 176.870 -0.075 0.000 1.123 130 L CA -0.065 54.743 54.840 -0.053 0.000 0.890 130 L CB 0.468 42.516 42.059 -0.018 0.000 1.103 130 L HN -0.088 nan 8.230 nan 0.000 0.468 131 I N 0.805 121.335 120.570 -0.066 0.000 2.404 131 I HA 0.293 4.476 4.170 0.023 0.000 0.293 131 I C -0.529 175.537 176.117 -0.084 0.000 0.992 131 I CA -0.497 60.764 61.300 -0.066 0.000 1.149 131 I CB 2.538 40.526 38.000 -0.021 0.000 1.315 131 I HN -0.147 nan 8.210 nan 0.000 0.446 132 I N 5.607 126.109 120.570 -0.114 0.000 2.437 132 I HA 0.221 4.404 4.170 0.023 0.000 0.279 132 I C -0.062 176.098 176.117 0.072 0.000 1.028 132 I CA -0.413 60.862 61.300 -0.042 0.000 1.142 132 I CB 1.272 39.176 38.000 -0.160 0.000 1.266 132 I HN 0.629 nan 8.210 nan 0.000 0.461 133 E N 4.791 125.028 120.200 0.062 0.000 1.856 133 E HA 0.266 4.630 4.350 0.023 0.000 0.263 133 E C 1.214 177.848 176.600 0.056 0.000 1.137 133 E CA -0.214 56.207 56.400 0.035 0.000 1.007 133 E CB 0.984 30.693 29.700 0.015 0.000 1.117 133 E HN 0.699 nan 8.360 nan 0.000 0.438 134 A N 2.392 125.262 122.820 0.083 0.000 2.024 134 A HA -0.201 4.132 4.320 0.023 0.000 0.220 134 A C 1.205 178.790 177.584 0.001 0.000 1.164 134 A CA 1.278 53.354 52.037 0.065 0.000 0.643 134 A CB -0.344 18.727 19.000 0.118 0.000 0.806 134 A HN 0.654 nan 8.150 nan 0.000 0.451 135 H N -1.510 117.458 119.070 -0.170 0.000 2.505 135 H HA 0.399 4.968 4.556 0.022 0.000 0.286 135 H C 1.303 176.498 175.328 -0.223 0.000 1.072 135 H CA -0.459 55.438 56.048 -0.252 0.000 1.141 135 H CB 0.113 29.662 29.762 -0.356 0.000 1.550 135 H HN 0.710 nan 8.280 nan 0.000 0.547 136 G N 1.386 110.159 108.800 -0.044 0.000 2.593 136 G HA2 -0.216 3.758 3.960 0.023 0.000 0.237 136 G HA3 -0.216 3.758 3.960 0.023 0.000 0.237 136 G C -0.174 174.659 174.900 -0.112 0.000 1.312 136 G CA -0.153 44.892 45.100 -0.093 0.000 0.896 136 G HN 0.747 nan 8.290 nan 0.000 0.574 137 S N -2.899 112.697 115.700 -0.173 0.000 2.669 137 S HA 0.633 5.116 4.470 0.023 0.000 0.266 137 S C -0.019 174.429 174.600 -0.253 0.000 1.149 137 S CA 0.224 58.332 58.200 -0.153 0.000 0.842 137 S CB 0.557 63.751 63.200 -0.009 0.000 1.160 137 S HN 1.283 nan 8.310 nan 0.000 0.487 138 F N 1.380 121.266 119.950 -0.107 0.000 2.773 138 F HA 0.454 4.996 4.527 0.026 0.000 0.304 138 F C 2.447 178.233 175.800 -0.024 0.000 1.129 138 F CA 0.241 58.176 58.000 -0.108 0.000 1.378 138 F CB -0.369 38.453 39.000 -0.298 0.000 1.095 138 F HN 0.793 nan 8.300 nan 0.000 0.565 139 A N -0.051 122.851 122.820 0.137 0.000 1.948 139 A HA -0.158 4.175 4.320 0.023 0.000 0.220 139 A C 0.998 178.744 177.584 0.271 0.000 1.177 139 A CA 2.060 54.212 52.037 0.193 0.000 0.636 139 A CB -0.738 18.384 19.000 0.203 0.000 0.815 139 A HN 0.520 nan 8.150 nan 0.000 0.449 140 H N -4.339 114.802 119.070 0.118 0.000 2.933 140 H HA 0.607 5.175 4.556 0.020 0.000 0.310 140 H C -1.408 173.995 175.328 0.125 0.000 1.351 140 H CA -0.686 55.443 56.048 0.136 0.000 1.137 140 H CB 0.431 30.258 29.762 0.109 0.000 1.853 140 H HN 0.172 nan 8.280 nan 0.000 0.539 141 C N 0.207 119.631 119.300 0.205 0.000 2.771 141 C HA 0.706 5.180 4.460 0.023 0.000 0.333 141 C C -0.520 174.640 174.990 0.283 0.000 1.267 141 C CA -0.298 58.774 59.018 0.090 0.000 1.721 141 C CB 1.245 29.048 27.740 0.105 0.000 2.222 141 C HN 1.116 nan 8.230 nan 0.000 0.485 142 H N -1.756 117.345 119.070 0.050 0.000 3.042 142 H HA 0.537 5.105 4.556 0.021 0.000 0.346 142 H C -0.973 174.397 175.328 0.070 0.000 1.294 142 H CA -0.628 55.495 56.048 0.124 0.000 1.141 142 H CB 0.312 30.108 29.762 0.055 0.000 1.872 142 H HN 0.812 nan 8.280 nan 0.000 0.541 143 C N 4.017 123.401 119.300 0.139 0.000 2.514 143 C HA 0.313 4.786 4.460 0.023 0.000 0.392 143 C C 2.017 177.044 174.990 0.061 0.000 1.294 143 C CA -0.294 58.760 59.018 0.061 0.000 1.957 143 C CB -1.688 26.155 27.740 0.172 0.000 2.541 143 C HN 0.875 nan 8.230 nan 0.000 0.569 144 I N 3.906 124.452 120.570 -0.039 0.000 3.291 144 I HA 0.234 4.417 4.170 0.023 0.000 0.279 144 I C 1.505 177.662 176.117 0.067 0.000 1.294 144 I CA 1.461 62.773 61.300 0.021 0.000 1.428 144 I CB -0.501 37.491 38.000 -0.013 0.000 1.070 144 I HN 0.722 nan 8.210 nan 0.000 0.478 145 G N 1.540 110.380 108.800 0.067 0.000 2.564 145 G HA2 -0.149 3.825 3.960 0.023 0.000 0.212 145 G HA3 -0.149 3.825 3.960 0.023 0.000 0.212 145 G C 1.528 176.469 174.900 0.069 0.000 1.199 145 G CA 0.755 45.892 45.100 0.061 0.000 0.832 145 G HN 0.630 nan 8.290 nan 0.000 0.565 146 C N -0.967 118.383 119.300 0.083 0.000 2.912 146 C HA 0.604 5.077 4.460 0.023 0.000 0.274 146 C C 2.076 177.119 174.990 0.089 0.000 1.248 146 C CA 0.255 59.318 59.018 0.076 0.000 1.694 146 C CB -0.076 27.707 27.740 0.071 0.000 2.024 146 C HN 1.370 nan 8.230 nan 0.000 0.605 147 G N 1.270 110.148 108.800 0.130 0.000 2.157 147 G HA2 -0.277 3.697 3.960 0.023 0.000 0.248 147 G HA3 -0.277 3.697 3.960 0.023 0.000 0.248 147 G C 0.107 175.102 174.900 0.158 0.000 0.979 147 G CA 0.409 45.600 45.100 0.153 0.000 0.650 147 G HN 0.946 nan 8.290 nan 0.000 0.529 148 K N 0.607 121.100 120.400 0.155 0.000 2.527 148 K HA 0.350 4.683 4.320 0.023 0.000 0.278 148 K C 0.534 177.245 176.600 0.186 0.000 0.981 148 K CA -0.090 56.267 56.287 0.117 0.000 1.009 148 K CB 0.413 32.975 32.500 0.103 0.000 0.895 148 K HN 0.079 nan 8.250 nan 0.000 0.493 149 V N 5.074 125.034 119.914 0.077 0.000 2.567 149 V HA 0.288 4.422 4.120 0.023 0.000 0.289 149 V C -0.769 175.346 176.094 0.035 0.000 1.049 149 V CA -0.402 61.988 62.300 0.151 0.000 0.969 149 V CB 0.599 32.459 31.823 0.061 0.000 0.995 149 V HN 0.657 nan 8.190 nan 0.000 0.471 150 Y N 3.614 124.015 120.300 0.169 0.000 2.576 150 Y HA 0.529 5.090 4.550 0.020 0.000 0.346 150 Y C -2.353 173.652 175.900 0.176 0.000 1.018 150 Y CA -2.435 55.753 58.100 0.146 0.000 1.050 150 Y CB 2.320 40.864 38.460 0.139 0.000 1.280 150 Y HN 0.447 nan 8.280 nan 0.000 0.474 151 P HA 0.093 nan 4.420 nan 0.000 0.272 151 P C -2.074 175.405 177.300 0.297 0.000 1.230 151 P CA -1.213 62.044 63.100 0.261 0.000 0.788 151 P CB 0.587 32.409 31.700 0.203 0.000 0.949 152 P HA -0.143 nan 4.420 nan 0.000 0.221 152 P C 1.005 178.500 177.300 0.326 0.000 1.150 152 P CA 1.436 64.738 63.100 0.336 0.000 0.800 152 P CB 0.152 32.060 31.700 0.347 0.000 0.787 153 Q N 0.472 120.417 119.800 0.242 0.000 2.181 153 Q HA -0.126 4.228 4.340 0.023 0.000 0.205 153 Q C 2.300 178.398 176.000 0.163 0.000 0.980 153 Q CA 1.781 57.689 55.803 0.176 0.000 0.862 153 Q CB -1.604 27.214 28.738 0.134 0.000 0.905 153 Q HN 0.289 nan 8.270 nan 0.000 0.429 154 V N -1.986 118.050 119.914 0.203 0.000 2.287 154 V HA -0.250 3.884 4.120 0.023 0.000 0.248 154 V C 1.911 178.124 176.094 0.198 0.000 1.053 154 V CA 1.936 64.341 62.300 0.176 0.000 1.027 154 V CB -0.840 31.085 31.823 0.169 0.000 0.646 154 V HN 0.290 nan 8.190 nan 0.000 0.447 155 F N 1.516 121.536 119.950 0.117 0.000 2.187 155 F HA 0.076 4.615 4.527 0.018 0.000 0.295 155 F C 2.512 178.354 175.800 0.070 0.000 1.091 155 F CA 2.070 60.145 58.000 0.126 0.000 1.308 155 F CB -0.334 38.760 39.000 0.157 0.000 1.030 155 F HN 0.086 nan 8.300 nan 0.000 0.487 156 K N -0.353 120.079 120.400 0.054 0.000 2.063 156 K HA -0.215 4.119 4.320 0.023 0.000 0.208 156 K C 2.482 178.933 176.600 -0.249 0.000 1.048 156 K CA 1.553 57.687 56.287 -0.256 0.000 0.928 156 K CB -0.506 31.881 32.500 -0.189 0.000 0.713 156 K HN 0.299 nan 8.250 nan 0.000 0.442 157 S N 0.362 115.997 115.700 -0.108 0.000 2.368 157 S HA -0.116 4.367 4.470 0.023 0.000 0.225 157 S C 1.815 176.351 174.600 -0.106 0.000 1.030 157 S CA 1.173 59.322 58.200 -0.084 0.000 0.999 157 S CB -0.116 63.071 63.200 -0.021 0.000 0.844 157 S HN 0.243 nan 8.310 nan 0.000 0.459 158 K N 1.070 121.406 120.400 -0.107 0.000 2.097 158 K HA 0.047 4.380 4.320 0.023 0.000 0.206 158 K C 2.092 178.627 176.600 -0.107 0.000 1.049 158 K CA 0.927 57.169 56.287 -0.075 0.000 0.933 158 K CB -0.809 31.731 32.500 0.067 0.000 0.717 158 K HN 0.443 nan 8.250 nan 0.000 0.442 159 L N 0.417 121.481 121.223 -0.265 0.000 2.127 159 L HA -0.153 4.200 4.340 0.023 0.000 0.211 159 L C 2.212 179.000 176.870 -0.136 0.000 1.089 159 L CA 1.088 55.785 54.840 -0.238 0.000 0.757 159 L CB -0.465 41.334 42.059 -0.433 0.000 0.899 159 L HN 0.076 nan 8.230 nan 0.000 0.434 160 A N -0.927 121.806 122.820 -0.144 0.000 2.235 160 A HA -0.002 4.332 4.320 0.023 0.000 0.208 160 A C 0.829 178.387 177.584 -0.044 0.000 1.172 160 A CA 0.185 52.166 52.037 -0.094 0.000 0.786 160 A CB -0.272 18.665 19.000 -0.105 0.000 0.804 160 A HN 0.345 nan 8.150 nan 0.000 0.479 161 E N 0.111 120.285 120.200 -0.044 0.000 2.349 161 E HA 0.340 4.704 4.350 0.023 0.000 0.265 161 E C -0.665 175.956 176.600 0.035 0.000 1.064 161 E CA -0.266 56.118 56.400 -0.027 0.000 0.886 161 E CB 0.638 30.291 29.700 -0.079 0.000 1.036 161 E HN 0.413 nan 8.360 nan 0.000 0.413 162 H N 2.408 121.435 119.070 -0.072 0.000 3.222 162 H HA 0.236 4.805 4.556 0.022 0.000 0.315 162 H C -2.643 172.651 175.328 -0.058 0.000 1.116 162 H CA -1.450 54.563 56.048 -0.059 0.000 1.511 162 H CB 0.870 30.606 29.762 -0.043 0.000 2.059 162 H HN 0.411 nan 8.280 nan 0.000 0.420 163 P HA 0.385 nan 4.420 nan 0.000 0.281 163 P C 0.192 177.345 177.300 -0.245 0.000 1.249 163 P CA -0.691 62.195 63.100 -0.357 0.000 0.810 163 P CB 1.359 32.884 31.700 -0.292 0.000 1.008 164 I N 2.176 122.569 120.570 -0.295 0.000 2.529 164 I HA 0.042 4.225 4.170 0.023 0.000 0.284 164 I C 1.531 177.395 176.117 -0.423 0.000 1.082 164 I CA -0.100 60.980 61.300 -0.366 0.000 1.406 164 I CB 0.896 38.602 38.000 -0.490 0.000 1.405 164 I HN 0.430 nan 8.210 nan 0.000 0.548 165 K N 3.800 123.951 120.400 -0.416 0.000 2.216 165 K HA 0.150 4.483 4.320 0.023 0.000 0.207 165 K C -0.121 176.195 176.600 -0.472 0.000 1.041 165 K CA 0.962 57.040 56.287 -0.349 0.000 0.966 165 K CB 0.494 32.863 32.500 -0.218 0.000 0.955 165 K HN 0.549 nan 8.250 nan 0.000 0.468 166 D N -0.032 120.078 120.400 -0.484 0.000 2.481 166 D HA 0.258 4.911 4.640 0.023 0.000 0.244 166 D C -0.566 175.385 176.300 -0.582 0.000 1.057 166 D CA -0.454 53.284 54.000 -0.438 0.000 0.848 166 D CB 1.326 42.012 40.800 -0.190 0.000 1.388 166 D HN -0.114 nan 8.370 nan 0.000 0.475 167 F N 0.006 119.852 119.950 -0.174 0.000 2.403 167 F HA 0.259 4.799 4.527 0.021 0.000 0.326 167 F C 0.845 176.646 175.800 0.002 0.000 1.081 167 F CA -1.062 56.838 58.000 -0.167 0.000 1.041 167 F CB 0.711 39.551 39.000 -0.266 0.000 1.234 167 F HN -0.052 nan 8.300 nan 0.000 0.503 168 V N 2.220 122.335 119.914 0.335 0.000 2.599 168 V HA 0.055 4.188 4.120 0.023 0.000 0.300 168 V C -0.012 176.154 176.094 0.121 0.000 1.034 168 V CA -0.199 62.217 62.300 0.193 0.000 1.115 168 V CB -0.188 31.771 31.823 0.227 0.000 0.934 168 V HN 0.636 nan 8.190 nan 0.000 0.485 169 K N 2.858 123.270 120.400 0.020 0.000 2.385 169 K HA 0.497 4.831 4.320 0.023 0.000 0.248 169 K C -0.858 175.725 176.600 -0.029 0.000 0.955 169 K CA -0.687 55.605 56.287 0.009 0.000 0.816 169 K CB 2.240 34.762 32.500 0.036 0.000 1.250 169 K HN 0.715 nan 8.250 nan 0.000 0.434 170 C N 2.716 122.035 119.300 0.031 0.000 2.632 170 C HA 0.081 4.554 4.460 0.023 0.000 0.415 170 C C 1.225 176.313 174.990 0.164 0.000 1.332 170 C CA -0.143 58.967 59.018 0.154 0.000 1.874 170 C CB -0.537 27.311 27.740 0.180 0.000 2.596 170 C HN 0.934 nan 8.230 nan 0.000 0.590 171 D N 3.715 124.262 120.400 0.244 0.000 2.340 171 D HA -0.049 4.604 4.640 0.023 0.000 0.220 171 D C 1.277 177.647 176.300 0.115 0.000 1.039 171 D CA 0.517 54.612 54.000 0.158 0.000 0.866 171 D CB -0.035 40.867 40.800 0.170 0.000 0.913 171 D HN 0.442 nan 8.370 nan 0.000 0.523 172 V N 0.321 120.308 119.914 0.123 0.000 2.788 172 V HA -0.033 4.101 4.120 0.023 0.000 0.241 172 V C 2.366 178.502 176.094 0.069 0.000 1.083 172 V CA 1.242 63.592 62.300 0.082 0.000 1.103 172 V CB 0.454 32.323 31.823 0.076 0.000 0.800 172 V HN 0.626 nan 8.190 nan 0.000 0.476 173 C N -1.194 118.153 119.300 0.078 0.000 3.580 173 C HA 0.680 5.153 4.460 0.023 0.000 0.337 173 C C 1.875 176.896 174.990 0.052 0.000 1.412 173 C CA 0.114 59.167 59.018 0.059 0.000 1.797 173 C CB 0.311 28.085 27.740 0.058 0.000 2.470 173 C HN 0.877 nan 8.230 nan 0.000 0.691 174 G N 1.106 109.942 108.800 0.061 0.000 2.176 174 G HA2 -0.169 3.805 3.960 0.023 0.000 0.253 174 G HA3 -0.169 3.805 3.960 0.023 0.000 0.253 174 G C -0.180 174.742 174.900 0.035 0.000 0.979 174 G CA 0.571 45.699 45.100 0.046 0.000 0.641 174 G HN 0.627 nan 8.290 nan 0.000 0.530 175 E N -0.055 120.170 120.200 0.041 0.000 2.369 175 E HA 0.519 4.883 4.350 0.023 0.000 0.255 175 E C 1.258 177.875 176.600 0.028 0.000 1.172 175 E CA -0.642 55.774 56.400 0.026 0.000 0.932 175 E CB 0.520 30.240 29.700 0.033 0.000 1.040 175 E HN 0.391 nan 8.360 nan 0.000 0.454 176 L N 0.645 121.879 121.223 0.018 0.000 2.461 176 L HA 0.081 4.434 4.340 0.023 0.000 0.272 176 L C 0.084 176.999 176.870 0.074 0.000 1.197 176 L CA -0.240 54.634 54.840 0.057 0.000 0.836 176 L CB 0.327 42.388 42.059 0.004 0.000 1.105 176 L HN 0.075 nan 8.230 nan 0.000 0.477 177 V N 2.815 122.780 119.914 0.085 0.000 2.513 177 V HA 0.513 4.647 4.120 0.023 0.000 0.299 177 V C -0.112 175.967 176.094 -0.025 0.000 1.035 177 V CA -0.584 61.683 62.300 -0.054 0.000 0.889 177 V CB 1.738 33.454 31.823 -0.177 0.000 0.988 177 V HN 0.864 nan 8.190 nan 0.000 0.440 178 K N 4.061 124.226 120.400 -0.391 0.000 2.495 178 K HA 0.739 5.072 4.320 0.023 0.000 0.268 178 K C -3.259 172.906 176.600 -0.726 0.000 1.008 178 K CA -2.218 53.676 56.287 -0.655 0.000 0.882 178 K CB 2.092 33.917 32.500 -1.125 0.000 1.443 178 K HN 0.247 nan 8.250 nan 0.000 0.447 179 P HA -0.007 nan 4.420 nan 0.000 0.269 179 P C -0.535 176.486 177.300 -0.464 0.000 1.215 179 P CA -0.181 62.582 63.100 -0.561 0.000 0.780 179 P CB 0.623 31.955 31.700 -0.612 0.000 0.898 180 A N 3.579 126.165 122.820 -0.390 0.000 2.711 180 A HA 0.110 4.444 4.320 0.023 0.000 0.242 180 A C 0.444 177.821 177.584 -0.344 0.000 1.607 180 A CA 0.173 51.998 52.037 -0.353 0.000 1.370 180 A CB -1.577 16.921 19.000 -0.837 0.000 0.934 180 A HN 0.447 nan 8.150 nan 0.000 0.628 181 I N 0.291 120.652 120.570 -0.350 0.000 2.385 181 I HA 0.158 4.342 4.170 0.023 0.000 0.294 181 I C -0.149 175.870 176.117 -0.162 0.000 0.988 181 I CA -0.694 60.441 61.300 -0.275 0.000 1.265 181 I CB 1.982 39.825 38.000 -0.262 0.000 1.388 181 I HN -0.015 nan 8.210 nan 0.000 0.480 182 V N 6.894 126.699 119.914 -0.183 0.000 2.415 182 V HA 0.094 4.228 4.120 0.023 0.000 0.267 182 V C 0.096 176.093 176.094 -0.161 0.000 1.042 182 V CA -0.018 62.174 62.300 -0.180 0.000 1.000 182 V CB -0.458 31.224 31.823 -0.234 0.000 1.015 182 V HN 0.311 nan 8.190 nan 0.000 0.478 183 F N 3.827 123.553 119.950 -0.374 0.000 2.370 183 F HA 0.554 5.094 4.527 0.021 0.000 0.319 183 F C 0.448 176.070 175.800 -0.296 0.000 1.129 183 F CA -1.637 56.145 58.000 -0.364 0.000 1.109 183 F CB 0.529 39.390 39.000 -0.232 0.000 1.262 183 F HN 0.295 nan 8.300 nan 0.000 0.534 184 F N 0.995 120.971 119.950 0.044 0.000 2.572 184 F HA 0.358 4.900 4.527 0.024 0.000 0.370 184 F C 1.288 177.133 175.800 0.075 0.000 1.103 184 F CA 0.944 58.954 58.000 0.016 0.000 1.286 184 F CB -0.276 38.738 39.000 0.023 0.000 1.105 184 F HN 0.635 nan 8.300 nan 0.000 0.583 185 G N 1.605 110.540 108.800 0.225 0.000 2.194 185 G HA2 -0.216 3.758 3.960 0.023 0.000 0.236 185 G HA3 -0.216 3.758 3.960 0.023 0.000 0.236 185 G C 0.024 174.979 174.900 0.092 0.000 0.987 185 G CA -0.243 44.948 45.100 0.151 0.000 0.635 185 G HN 0.566 nan 8.290 nan 0.000 0.520 186 E N 0.755 120.992 120.200 0.061 0.000 2.212 186 E HA 0.483 4.847 4.350 0.023 0.000 0.270 186 E C -0.973 175.618 176.600 -0.014 0.000 0.956 186 E CA -0.968 55.438 56.400 0.010 0.000 0.825 186 E CB 1.173 30.856 29.700 -0.028 0.000 1.167 186 E HN 0.198 nan 8.360 nan 0.000 0.400 187 D N 1.141 121.529 120.400 -0.019 0.000 2.313 187 D HA 0.192 4.846 4.640 0.023 0.000 0.247 187 D C -0.127 176.148 176.300 -0.042 0.000 1.094 187 D CA -0.323 53.670 54.000 -0.012 0.000 0.925 187 D CB 0.952 41.759 40.800 0.011 0.000 1.188 187 D HN 0.064 nan 8.370 nan 0.000 0.430 188 L N 2.251 123.453 121.223 -0.034 0.000 2.466 188 L HA 0.247 4.600 4.340 0.023 0.000 0.257 188 L C -1.720 175.163 176.870 0.022 0.000 1.189 188 L CA -1.202 53.608 54.840 -0.050 0.000 0.813 188 L CB -0.501 41.468 42.059 -0.150 0.000 1.118 188 L HN 0.228 nan 8.230 nan 0.000 0.471 189 P HA 0.002 nan 4.420 nan 0.000 0.267 189 P C -0.307 177.078 177.300 0.141 0.000 1.200 189 P CA -0.188 62.956 63.100 0.073 0.000 0.772 189 P CB 0.635 32.383 31.700 0.079 0.000 0.855 190 D N 1.112 121.576 120.400 0.108 0.000 2.182 190 D HA -0.144 4.509 4.640 0.023 0.000 0.201 190 D C 1.915 178.306 176.300 0.153 0.000 0.986 190 D CA 1.823 55.897 54.000 0.123 0.000 0.847 190 D CB -0.387 40.460 40.800 0.078 0.000 0.942 190 D HN 0.492 nan 8.370 nan 0.000 0.467 191 S N 0.223 116.010 115.700 0.144 0.000 2.419 191 S HA -0.209 4.274 4.470 0.023 0.000 0.235 191 S C 1.931 176.656 174.600 0.209 0.000 1.019 191 S CA 0.432 58.716 58.200 0.140 0.000 0.982 191 S CB -0.754 62.512 63.200 0.110 0.000 0.789 191 S HN 0.268 nan 8.310 nan 0.000 0.490 192 F N 2.800 122.829 119.950 0.132 0.000 2.026 192 F HA -0.079 4.461 4.527 0.022 0.000 0.296 192 F C 2.575 178.523 175.800 0.246 0.000 1.133 192 F CA 1.932 60.051 58.000 0.198 0.000 1.188 192 F CB -0.911 38.188 39.000 0.165 0.000 0.968 192 F HN 0.199 nan 8.300 nan 0.000 0.476 193 S N -0.139 115.669 115.700 0.179 0.000 2.402 193 S HA -0.153 4.331 4.470 0.023 0.000 0.229 193 S C 1.790 176.438 174.600 0.080 0.000 1.021 193 S CA 1.244 59.491 58.200 0.079 0.000 0.974 193 S CB -0.396 62.925 63.200 0.202 0.000 0.800 193 S HN 0.485 nan 8.310 nan 0.000 0.484 194 E N 0.691 120.949 120.200 0.097 0.000 2.051 194 E HA -0.140 4.224 4.350 0.023 0.000 0.192 194 E C 2.467 179.107 176.600 0.066 0.000 0.991 194 E CA 1.692 58.133 56.400 0.069 0.000 0.799 194 E CB -0.311 29.430 29.700 0.068 0.000 0.748 194 E HN 0.699 nan 8.360 nan 0.000 0.449 195 T N -1.273 113.340 114.554 0.098 0.000 2.857 195 T HA -0.185 4.179 4.350 0.023 0.000 0.266 195 T C 1.688 176.531 174.700 0.237 0.000 1.048 195 T CA 0.613 62.789 62.100 0.126 0.000 1.139 195 T CB -0.614 68.314 68.868 0.100 0.000 0.874 195 T HN 0.441 nan 8.240 nan 0.000 0.455 196 W N 1.089 122.374 121.300 -0.025 0.000 2.402 196 W HA -0.056 4.617 4.660 0.022 0.000 0.286 196 W C 1.853 178.324 176.519 -0.081 0.000 1.221 196 W CA 0.215 57.482 57.345 -0.130 0.000 1.257 196 W CB -0.184 28.986 29.460 -0.483 0.000 1.120 196 W HN 0.277 nan 8.180 nan 0.000 0.551 197 L N 2.058 123.208 121.223 -0.122 0.000 2.017 197 L HA -0.260 4.094 4.340 0.023 0.000 0.208 197 L C 2.365 179.125 176.870 -0.182 0.000 1.073 197 L CA 2.443 57.156 54.840 -0.212 0.000 0.745 197 L CB -1.442 40.569 42.059 -0.079 0.000 0.894 197 L HN 0.008 nan 8.230 nan 0.000 0.432 198 N N -0.453 118.206 118.700 -0.070 0.000 2.058 198 N HA -0.218 4.536 4.740 0.023 0.000 0.191 198 N C 1.395 176.902 175.510 -0.005 0.000 1.037 198 N CA 1.920 54.956 53.050 -0.023 0.000 0.848 198 N CB -0.176 38.316 38.487 0.008 0.000 1.021 198 N HN 0.395 nan 8.380 nan 0.000 0.422 199 D N 0.033 120.436 120.400 0.006 0.000 2.178 199 D HA -0.031 4.622 4.640 0.023 0.000 0.202 199 D C 1.914 178.179 176.300 -0.058 0.000 0.974 199 D CA 0.638 54.689 54.000 0.084 0.000 0.841 199 D CB -0.224 40.735 40.800 0.265 0.000 0.953 199 D HN 0.224 nan 8.370 nan 0.000 0.478 200 S N 0.446 115.840 115.700 -0.509 0.000 2.383 200 S HA -0.159 4.325 4.470 0.023 0.000 0.227 200 S C 1.828 176.263 174.600 -0.275 0.000 1.026 200 S CA 1.006 58.808 58.200 -0.662 0.000 0.981 200 S CB 0.034 62.604 63.200 -1.049 0.000 0.818 200 S HN 0.218 nan 8.310 nan 0.000 0.472 201 E N 0.724 120.821 120.200 -0.173 0.000 2.077 201 E HA -0.166 4.198 4.350 0.023 0.000 0.193 201 E C 1.631 178.232 176.600 0.002 0.000 0.989 201 E CA 1.283 57.636 56.400 -0.078 0.000 0.800 201 E CB -0.466 29.209 29.700 -0.042 0.000 0.746 201 E HN 0.642 nan 8.360 nan 0.000 0.452 202 W N 0.711 121.945 121.300 -0.111 0.000 2.358 202 W HA -0.122 4.552 4.660 0.025 0.000 0.303 202 W C 1.695 178.181 176.519 -0.054 0.000 1.208 202 W CA 1.770 59.079 57.345 -0.060 0.000 1.274 202 W CB -0.331 29.112 29.460 -0.028 0.000 1.138 202 W HN 0.128 nan 8.180 nan 0.000 0.515 203 L N 0.425 121.624 121.223 -0.041 0.000 2.046 203 L HA -0.207 4.146 4.340 0.023 0.000 0.208 203 L C 2.772 179.485 176.870 -0.262 0.000 1.077 203 L CA 1.601 56.300 54.840 -0.234 0.000 0.747 203 L CB -0.835 41.197 42.059 -0.046 0.000 0.896 203 L HN -0.045 nan 8.230 nan 0.000 0.432 204 R N 0.024 120.413 120.500 -0.185 0.000 2.073 204 R HA -0.160 4.194 4.340 0.023 0.000 0.234 204 R C 2.138 178.334 176.300 -0.174 0.000 1.134 204 R CA 1.397 57.404 56.100 -0.155 0.000 0.952 204 R CB -0.365 29.863 30.300 -0.121 0.000 0.850 204 R HN 0.468 nan 8.270 nan 0.000 0.433 205 E N 0.674 120.758 120.200 -0.194 0.000 2.085 205 E HA -0.222 4.142 4.350 0.023 0.000 0.194 205 E C 1.952 178.404 176.600 -0.248 0.000 0.994 205 E CA 1.189 57.478 56.400 -0.186 0.000 0.801 205 E CB 0.004 29.608 29.700 -0.159 0.000 0.743 205 E HN 0.043 nan 8.360 nan 0.000 0.453 206 K N 0.890 121.045 120.400 -0.408 0.000 2.097 206 K HA -0.104 4.229 4.320 0.023 0.000 0.205 206 K C 2.051 178.504 176.600 -0.244 0.000 1.050 206 K CA 1.006 57.045 56.287 -0.412 0.000 0.938 206 K CB -0.133 31.952 32.500 -0.691 0.000 0.718 206 K HN 0.301 nan 8.250 nan 0.000 0.442 207 I N -3.710 116.736 120.570 -0.208 0.000 2.852 207 I HA 0.019 4.203 4.170 0.023 0.000 0.264 207 I C 1.821 177.877 176.117 -0.102 0.000 1.179 207 I CA 1.134 62.355 61.300 -0.131 0.000 1.480 207 I CB -0.242 37.693 38.000 -0.108 0.000 1.111 207 I HN -0.095 nan 8.210 nan 0.000 0.441 208 T N 1.089 115.577 114.554 -0.109 0.000 3.081 208 T HA 0.096 4.459 4.350 0.023 0.000 0.250 208 T C 0.799 175.453 174.700 -0.077 0.000 1.100 208 T CA 1.068 63.118 62.100 -0.082 0.000 1.038 208 T CB -0.737 68.085 68.868 -0.078 0.000 0.962 208 T HN 0.812 nan 8.240 nan 0.000 0.516 215 Q N 0.686 120.453 119.800 -0.054 0.000 2.316 215 Q HA 0.567 4.920 4.340 0.023 0.000 0.264 215 Q C -0.141 175.832 176.000 -0.044 0.000 0.987 215 Q CA -0.711 55.059 55.803 -0.056 0.000 0.852 215 Q CB 2.680 31.388 28.738 -0.050 0.000 1.287 215 Q HN 0.672 nan 8.270 nan 0.000 0.448 216 Q N 3.050 122.843 119.800 -0.011 0.000 2.295 216 Q HA 0.283 4.636 4.340 0.023 0.000 0.259 216 Q C -2.325 173.777 176.000 0.170 0.000 0.976 216 Q CA -1.731 54.114 55.803 0.070 0.000 0.923 216 Q CB 0.759 29.590 28.738 0.156 0.000 1.185 216 Q HN 0.347 nan 8.270 nan 0.000 0.410 217 P HA 0.060 nan 4.420 nan 0.000 0.272 217 P C -1.392 176.011 177.300 0.173 0.000 1.240 217 P CA -0.331 62.846 63.100 0.129 0.000 0.791 217 P CB 0.551 32.259 31.700 0.013 0.000 0.978 218 L N 2.179 123.511 121.223 0.182 0.000 2.385 218 L HA 0.540 4.894 4.340 0.023 0.000 0.273 218 L C -1.403 175.504 176.870 0.061 0.000 0.990 218 L CA -0.524 54.355 54.840 0.065 0.000 0.821 218 L CB 2.037 44.132 42.059 0.060 0.000 1.279 218 L HN 0.028 nan 8.230 nan 0.000 0.412 219 V N 6.296 126.220 119.914 0.016 0.000 2.444 219 V HA 0.508 4.641 4.120 0.023 0.000 0.294 219 V C -0.220 175.843 176.094 -0.052 0.000 1.022 219 V CA -0.412 61.894 62.300 0.009 0.000 0.850 219 V CB 1.640 33.511 31.823 0.080 0.000 0.992 219 V HN 0.583 nan 8.190 nan 0.000 0.426 220 I N 5.182 125.641 120.570 -0.185 0.000 2.355 220 I HA 0.450 4.634 4.170 0.023 0.000 0.288 220 I C -0.488 175.608 176.117 -0.035 0.000 0.999 220 I CA -0.803 60.397 61.300 -0.167 0.000 1.163 220 I CB 1.881 39.681 38.000 -0.333 0.000 1.316 220 I HN 0.258 nan 8.210 nan 0.000 0.454 221 V N 7.483 127.379 119.914 -0.030 0.000 2.394 221 V HA 0.447 4.580 4.120 0.023 0.000 0.282 221 V C 0.013 176.025 176.094 -0.137 0.000 1.031 221 V CA -0.510 61.788 62.300 -0.004 0.000 0.881 221 V CB 1.739 33.598 31.823 0.060 0.000 0.982 221 V HN 0.444 nan 8.190 nan 0.000 0.451 222 V N 2.755 122.606 119.914 -0.105 0.000 2.760 222 V HA 0.755 4.889 4.120 0.023 0.000 0.309 222 V C 0.720 176.644 176.094 -0.283 0.000 1.077 222 V CA -0.150 61.981 62.300 -0.281 0.000 0.910 222 V CB 1.475 33.047 31.823 -0.418 0.000 1.008 222 V HN 1.113 nan 8.190 nan 0.000 0.424 223 G N 2.513 111.135 108.800 -0.296 0.000 2.371 223 G HA2 -0.168 3.806 3.960 0.023 0.000 0.299 223 G HA3 -0.168 3.806 3.960 0.023 0.000 0.299 223 G C 0.076 174.885 174.900 -0.152 0.000 1.014 223 G CA 0.974 45.934 45.100 -0.232 0.000 1.097 223 G HN 1.227 nan 8.290 nan 0.000 0.512 224 T N -1.889 112.598 114.554 -0.112 0.000 2.923 224 T HA 0.640 5.003 4.350 0.023 0.000 0.311 224 T C 1.215 175.900 174.700 -0.024 0.000 1.183 224 T CA 0.686 62.747 62.100 -0.065 0.000 1.020 224 T CB 1.287 70.118 68.868 -0.061 0.000 1.165 224 T HN 1.101 nan 8.240 nan 0.000 0.482 225 S N 3.441 119.146 115.700 0.007 0.000 2.575 225 S HA 0.193 4.677 4.470 0.023 0.000 0.215 225 S C 1.161 175.794 174.600 0.055 0.000 0.966 225 S CA -0.070 58.151 58.200 0.034 0.000 0.911 225 S CB -0.938 62.297 63.200 0.058 0.000 0.780 225 S HN 0.910 nan 8.310 nan 0.000 0.514 226 L N -0.271 120.982 121.223 0.050 0.000 3.678 226 L HA -0.275 4.078 4.340 0.023 0.000 0.425 226 L C 1.353 178.250 176.870 0.046 0.000 1.240 226 L CA 0.313 55.181 54.840 0.045 0.000 0.876 226 L CB -2.115 39.983 42.059 0.064 0.000 1.766 226 L HN 0.537 nan 8.230 nan 0.000 0.917 227 A N -1.300 121.565 122.820 0.073 0.000 2.303 227 A HA 0.497 4.831 4.320 0.023 0.000 0.217 227 A C 0.638 178.319 177.584 0.162 0.000 1.205 227 A CA 0.391 52.501 52.037 0.121 0.000 0.875 227 A CB 0.549 19.621 19.000 0.120 0.000 0.910 227 A HN 0.162 nan 8.150 nan 0.000 0.501 228 V N 0.378 120.364 119.914 0.119 0.000 2.495 228 V HA 0.428 4.562 4.120 0.023 0.000 0.298 228 V C -0.992 175.165 176.094 0.105 0.000 1.031 228 V CA -0.729 61.676 62.300 0.176 0.000 0.871 228 V CB 1.003 32.910 31.823 0.141 0.000 0.988 228 V HN 0.364 nan 8.190 nan 0.000 0.432 229 Y N 5.172 125.539 120.300 0.112 0.000 2.453 229 Y HA 0.473 5.037 4.550 0.023 0.000 0.326 229 Y C -0.938 175.002 175.900 0.067 0.000 1.186 229 Y CA -1.804 56.353 58.100 0.095 0.000 1.200 229 Y CB 1.282 39.781 38.460 0.065 0.000 1.247 229 Y HN 0.450 nan 8.280 nan 0.000 0.482 230 P HA -0.058 nan 4.420 nan 0.000 0.245 230 P C 1.347 178.662 177.300 0.025 0.000 1.212 230 P CA 0.675 63.889 63.100 0.191 0.000 0.774 230 P CB 0.002 31.821 31.700 0.198 0.000 0.999 231 F N 2.417 122.269 119.950 -0.164 0.000 2.126 231 F HA -0.155 4.386 4.527 0.023 0.000 0.299 231 F C 2.288 177.926 175.800 -0.270 0.000 1.096 231 F CA 1.658 59.559 58.000 -0.165 0.000 1.255 231 F CB -0.460 38.430 39.000 -0.184 0.000 0.997 231 F HN -0.029 nan 8.300 nan 0.000 0.479 232 A N -0.661 121.979 122.820 -0.300 0.000 2.178 232 A HA -0.150 4.184 4.320 0.023 0.000 0.218 232 A C 2.182 179.418 177.584 -0.580 0.000 1.157 232 A CA 1.496 53.216 52.037 -0.528 0.000 0.689 232 A CB -1.170 17.316 19.000 -0.856 0.000 0.787 232 A HN 0.495 nan 8.150 nan 0.000 0.465 233 S N -0.437 114.973 115.700 -0.484 0.000 2.489 233 S HA 0.045 4.528 4.470 0.023 0.000 0.228 233 S C 1.719 176.189 174.600 -0.218 0.000 0.995 233 S CA 0.721 58.841 58.200 -0.134 0.000 0.934 233 S CB -0.584 62.689 63.200 0.122 0.000 0.771 233 S HN 0.484 nan 8.310 nan 0.000 0.522 234 L N 1.382 122.322 121.223 -0.472 0.000 1.989 234 L HA -0.024 4.330 4.340 0.023 0.000 0.211 234 L C -0.533 176.075 176.870 -0.437 0.000 1.071 234 L CA 1.520 55.909 54.840 -0.750 0.000 0.749 234 L CB -1.857 39.458 42.059 -1.240 0.000 0.890 234 L HN 0.257 nan 8.230 nan 0.000 0.431 235 P HA -0.173 nan 4.420 nan 0.000 0.216 235 P C 1.231 178.417 177.300 -0.190 0.000 1.150 235 P CA 1.295 64.256 63.100 -0.231 0.000 0.837 235 P CB 0.035 31.608 31.700 -0.213 0.000 0.786 236 E N -0.197 119.918 120.200 -0.142 0.000 2.110 236 E HA -0.177 4.187 4.350 0.023 0.000 0.193 236 E C 1.565 178.160 176.600 -0.009 0.000 0.988 236 E CA 0.927 57.283 56.400 -0.073 0.000 0.804 236 E CB -0.394 29.300 29.700 -0.009 0.000 0.745 236 E HN 0.467 nan 8.360 nan 0.000 0.458 237 E N 0.455 120.686 120.200 0.052 0.000 2.502 237 E HA 0.035 4.398 4.350 0.023 0.000 0.194 237 E C 0.117 176.849 176.600 0.219 0.000 1.062 237 E CA -0.101 56.401 56.400 0.171 0.000 0.867 237 E CB 0.134 30.043 29.700 0.348 0.000 0.888 237 E HN 0.273 nan 8.360 nan 0.000 0.510 238 I N 3.045 123.712 120.570 0.162 0.000 2.618 238 I HA 0.035 4.219 4.170 0.023 0.000 0.284 238 I C -2.089 174.057 176.117 0.048 0.000 1.146 238 I CA -1.954 59.438 61.300 0.154 0.000 1.425 238 I CB 0.203 38.252 38.000 0.082 0.000 1.383 238 I HN -0.269 nan 8.210 nan 0.000 0.562 239 P HA 0.024 nan 4.420 nan 0.000 0.267 239 P C 0.335 177.624 177.300 -0.018 0.000 1.200 239 P CA -0.275 62.815 63.100 -0.017 0.000 0.772 239 P CB 0.465 32.140 31.700 -0.043 0.000 0.855 240 R N 2.650 123.135 120.500 -0.025 0.000 2.127 240 R HA -0.133 4.221 4.340 0.023 0.000 0.238 240 R C 1.240 177.527 176.300 -0.021 0.000 1.134 240 R CA 1.507 57.591 56.100 -0.026 0.000 0.975 240 R CB -0.552 29.733 30.300 -0.026 0.000 0.865 240 R HN 0.564 nan 8.270 nan 0.000 0.447 241 K N 0.444 120.831 120.400 -0.023 0.000 2.525 241 K HA 0.093 4.426 4.320 0.023 0.000 0.192 241 K C 0.122 176.716 176.600 -0.010 0.000 1.029 241 K CA 0.134 56.410 56.287 -0.019 0.000 1.029 241 K CB 0.436 32.917 32.500 -0.031 0.000 0.814 241 K HN -0.105 nan 8.250 nan 0.000 0.503 242 V N 2.075 121.984 119.914 -0.008 0.000 2.427 242 V HA 0.117 4.251 4.120 0.023 0.000 0.286 242 V C 0.030 176.127 176.094 0.004 0.000 1.034 242 V CA -0.964 61.340 62.300 0.008 0.000 0.893 242 V CB 1.470 33.306 31.823 0.021 0.000 0.982 242 V HN 0.072 nan 8.190 nan 0.000 0.452 243 K N 5.263 125.657 120.400 -0.009 0.000 2.339 243 K HA 0.355 4.688 4.320 0.023 0.000 0.286 243 K C -0.201 176.373 176.600 -0.042 0.000 1.050 243 K CA -0.354 55.895 56.287 -0.063 0.000 0.956 243 K CB 0.472 32.842 32.500 -0.217 0.000 0.990 243 K HN 0.616 nan 8.250 nan 0.000 0.475 244 R N 2.568 123.076 120.500 0.013 0.000 2.460 244 R HA 0.434 4.788 4.340 0.023 0.000 0.303 244 R C -0.945 175.446 176.300 0.152 0.000 0.968 244 R CA -0.941 55.227 56.100 0.113 0.000 0.889 244 R CB 1.831 32.223 30.300 0.152 0.000 1.123 244 R HN 0.264 nan 8.270 nan 0.000 0.455 245 V N 3.861 123.835 119.914 0.102 0.000 2.656 245 V HA 0.395 4.528 4.120 0.023 0.000 0.307 245 V C -1.074 174.876 176.094 -0.240 0.000 1.051 245 V CA -0.927 61.348 62.300 -0.043 0.000 0.893 245 V CB 2.066 33.860 31.823 -0.049 0.000 0.999 245 V HN 0.497 nan 8.190 nan 0.000 0.426 246 L N 5.203 126.113 121.223 -0.521 0.000 2.343 246 L HA 0.691 5.045 4.340 0.023 0.000 0.278 246 L C -0.722 175.810 176.870 -0.562 0.000 0.996 246 L CA -0.013 54.354 54.840 -0.789 0.000 0.831 246 L CB 1.297 42.464 42.059 -1.487 0.000 1.232 246 L HN 0.826 nan 8.230 nan 0.000 0.413 247 C N 6.803 125.773 119.300 -0.551 0.000 2.264 247 C HA 0.696 5.170 4.460 0.023 0.000 0.322 247 C C -0.587 174.135 174.990 -0.448 0.000 1.210 247 C CA -0.318 58.334 59.018 -0.611 0.000 1.539 247 C CB -1.064 25.999 27.740 -1.130 0.000 2.167 247 C HN 0.940 nan 8.230 nan 0.000 0.463 248 N N 3.803 122.312 118.700 -0.318 0.000 2.745 248 N HA 0.246 4.999 4.740 0.023 0.000 0.256 248 N C 0.281 175.717 175.510 -0.124 0.000 1.268 248 N CA -0.614 52.300 53.050 -0.227 0.000 0.887 248 N CB 1.444 39.809 38.487 -0.204 0.000 1.575 248 N HN 0.614 nan 8.380 nan 0.000 0.496 249 L N 0.577 121.690 121.223 -0.183 0.000 2.362 249 L HA 0.052 4.406 4.340 0.023 0.000 0.219 249 L C 0.213 176.964 176.870 -0.199 0.000 1.134 249 L CA 1.027 55.733 54.840 -0.223 0.000 0.807 249 L CB -0.132 41.755 42.059 -0.288 0.000 0.927 249 L HN 0.376 nan 8.230 nan 0.000 0.447 250 E N -0.778 119.356 120.200 -0.110 0.000 2.340 250 E HA 0.294 4.657 4.350 0.023 0.000 0.273 250 E C -0.798 175.819 176.600 0.028 0.000 0.891 250 E CA -0.385 55.949 56.400 -0.109 0.000 0.757 250 E CB 2.014 31.661 29.700 -0.088 0.000 1.231 250 E HN -0.208 nan 8.360 nan 0.000 0.439 251 T N 1.474 116.092 114.554 0.107 0.000 2.779 251 T HA 0.370 4.733 4.350 0.023 0.000 0.296 251 T C 0.316 175.063 174.700 0.078 0.000 0.938 251 T CA -0.357 61.816 62.100 0.122 0.000 1.119 251 T CB 0.211 69.178 68.868 0.166 0.000 0.891 251 T HN 0.340 nan 8.240 nan 0.000 0.526 252 V N 0.715 120.683 119.914 0.090 0.000 3.167 252 V HA 1.019 5.152 4.120 0.023 0.000 0.310 252 V C 0.836 177.041 176.094 0.184 0.000 1.207 252 V CA -0.232 62.133 62.300 0.109 0.000 1.059 252 V CB 0.994 32.858 31.823 0.069 0.000 1.079 252 V HN 1.035 nan 8.190 nan 0.000 0.446 253 G N 1.046 109.927 108.800 0.135 0.000 2.652 253 G HA2 -0.411 3.563 3.960 0.023 0.000 0.318 253 G HA3 -0.411 3.563 3.960 0.023 0.000 0.318 253 G C 0.524 175.479 174.900 0.093 0.000 1.295 253 G CA 1.334 46.506 45.100 0.121 0.000 0.999 253 G HN 1.356 nan 8.290 nan 0.000 0.548 254 D N -0.205 120.204 120.400 0.014 0.000 2.351 254 D HA 0.094 4.748 4.640 0.023 0.000 0.216 254 D C 2.257 178.453 176.300 -0.173 0.000 0.968 254 D CA 1.170 55.104 54.000 -0.110 0.000 0.899 254 D CB -0.181 40.483 40.800 -0.225 0.000 0.907 254 D HN 0.333 nan 8.370 nan 0.000 0.514 255 F N -0.016 119.930 119.950 -0.007 0.000 2.456 255 F HA 0.135 4.676 4.527 0.022 0.000 0.298 255 F C 2.319 178.118 175.800 -0.002 0.000 1.104 255 F CA 0.559 58.551 58.000 -0.013 0.000 1.435 255 F CB 0.117 39.102 39.000 -0.026 0.000 1.078 255 F HN -0.113 nan 8.300 nan 0.000 0.546 256 K N 0.011 120.512 120.400 0.169 0.000 2.262 256 K HA 0.185 4.519 4.320 0.023 0.000 0.200 256 K C 2.190 178.827 176.600 0.061 0.000 1.058 256 K CA 0.833 57.184 56.287 0.107 0.000 0.974 256 K CB -0.060 32.499 32.500 0.098 0.000 0.910 256 K HN 0.060 nan 8.250 nan 0.000 0.484 257 A N 1.316 124.165 122.820 0.047 0.000 1.872 257 A HA -0.019 4.314 4.320 0.023 0.000 0.214 257 A C 0.683 178.271 177.584 0.007 0.000 1.187 257 A CA 1.141 53.194 52.037 0.026 0.000 0.614 257 A CB -0.110 18.907 19.000 0.027 0.000 0.826 257 A HN 0.352 nan 8.150 nan 0.000 0.442 258 N N 0.368 119.058 118.700 -0.016 0.000 2.723 258 N HA 0.110 4.863 4.740 0.023 0.000 0.290 258 N C -1.096 174.386 175.510 -0.048 0.000 1.882 258 N CA -0.275 52.756 53.050 -0.032 0.000 0.851 258 N CB 0.883 39.343 38.487 -0.045 0.000 1.234 258 N HN 0.164 nan 8.380 nan 0.000 0.491 259 K N 1.524 121.917 120.400 -0.012 0.000 2.491 259 K HA 0.036 4.370 4.320 0.023 0.000 0.279 259 K C 0.337 176.929 176.600 -0.013 0.000 1.026 259 K CA 0.450 56.740 56.287 0.005 0.000 1.070 259 K CB 0.835 33.356 32.500 0.035 0.000 0.887 259 K HN 0.307 nan 8.250 nan 0.000 0.481 260 R N 4.210 124.697 120.500 -0.022 0.000 2.540 260 R HA 0.176 4.530 4.340 0.023 0.000 0.287 260 R C -1.537 174.764 176.300 0.002 0.000 0.980 260 R CA -1.953 54.134 56.100 -0.022 0.000 0.966 260 R CB 0.617 30.890 30.300 -0.046 0.000 1.106 260 R HN 0.331 nan 8.270 nan 0.000 0.480 261 P HA -0.213 nan 4.420 nan 0.000 0.216 261 P C 1.039 178.346 177.300 0.012 0.000 1.154 261 P CA 1.626 64.731 63.100 0.007 0.000 0.865 261 P CB 0.148 31.851 31.700 0.004 0.000 0.789 262 T N -5.192 109.368 114.554 0.010 0.000 3.148 262 T HA 0.036 4.400 4.350 0.023 0.000 0.253 262 T C 0.453 175.165 174.700 0.019 0.000 1.134 262 T CA -0.123 61.985 62.100 0.012 0.000 1.051 262 T CB -0.762 68.111 68.868 0.008 0.000 0.959 262 T HN -0.068 nan 8.240 nan 0.000 0.525 263 D N 1.831 122.256 120.400 0.040 0.000 2.443 263 D HA 0.332 4.985 4.640 0.023 0.000 0.239 263 D C -0.484 175.853 176.300 0.062 0.000 1.136 263 D CA -0.187 53.872 54.000 0.099 0.000 0.879 263 D CB 1.052 41.956 40.800 0.173 0.000 1.195 263 D HN 0.228 nan 8.370 nan 0.000 0.443 264 L N 3.642 124.892 121.223 0.044 0.000 2.342 264 L HA 0.445 4.799 4.340 0.023 0.000 0.276 264 L C -1.147 175.664 176.870 -0.098 0.000 0.997 264 L CA -0.381 54.446 54.840 -0.021 0.000 0.838 264 L CB 0.965 43.010 42.059 -0.023 0.000 1.224 264 L HN 0.292 nan 8.230 nan 0.000 0.416 265 I N 5.661 126.142 120.570 -0.149 0.000 2.354 265 I HA 0.495 4.678 4.170 0.023 0.000 0.292 265 I C -0.782 175.127 176.117 -0.346 0.000 0.989 265 I CA -0.862 60.257 61.300 -0.302 0.000 1.188 265 I CB 1.846 39.658 38.000 -0.314 0.000 1.342 265 I HN 0.260 nan 8.210 nan 0.000 0.457 266 V N 5.510 125.199 119.914 -0.375 0.000 2.443 266 V HA 0.269 4.403 4.120 0.023 0.000 0.293 266 V C -0.397 175.510 176.094 -0.311 0.000 1.021 266 V CA -0.768 61.365 62.300 -0.278 0.000 0.848 266 V CB 1.285 33.056 31.823 -0.087 0.000 0.998 266 V HN 0.552 nan 8.190 nan 0.000 0.424 267 H N 4.685 123.683 119.070 -0.119 0.000 2.969 267 H HA 0.642 5.212 4.556 0.022 0.000 0.269 267 H C -0.057 175.176 175.328 -0.159 0.000 1.223 267 H CA -0.009 55.942 56.048 -0.162 0.000 1.400 267 H CB 1.122 30.805 29.762 -0.132 0.000 1.500 267 H HN 0.675 nan 8.280 nan 0.000 0.486 268 Q N 2.292 122.030 119.800 -0.104 0.000 2.522 268 Q HA 0.242 4.596 4.340 0.023 0.000 0.285 268 Q C -1.661 174.233 176.000 -0.176 0.000 0.982 268 Q CA -0.798 54.952 55.803 -0.088 0.000 0.805 268 Q CB 1.229 30.024 28.738 0.096 0.000 1.457 268 Q HN 0.383 nan 8.270 nan 0.000 0.394 269 Y N 0.817 121.137 120.300 0.033 0.000 2.346 269 Y HA 0.121 4.684 4.550 0.022 0.000 0.330 269 Y C 1.790 177.713 175.900 0.039 0.000 1.178 269 Y CA 0.912 59.016 58.100 0.006 0.000 1.331 269 Y CB 1.136 39.610 38.460 0.023 0.000 1.253 269 Y HN 0.842 nan 8.280 nan 0.000 0.529 270 S N -0.034 115.717 115.700 0.085 0.000 2.374 270 S HA -0.254 4.230 4.470 0.023 0.000 0.227 270 S C 1.274 176.067 174.600 0.321 0.000 1.037 270 S CA 1.879 60.099 58.200 0.033 0.000 1.024 270 S CB -0.206 62.772 63.200 -0.370 0.000 0.861 270 S HN 0.757 nan 8.310 nan 0.000 0.456 271 D N 1.563 122.124 120.400 0.269 0.000 2.097 271 D HA -0.024 4.629 4.640 0.023 0.000 0.197 271 D C 2.089 178.552 176.300 0.271 0.000 0.984 271 D CA 1.352 55.526 54.000 0.290 0.000 0.826 271 D CB -0.459 40.468 40.800 0.211 0.000 0.973 271 D HN 0.433 nan 8.370 nan 0.000 0.460 272 E N 0.080 120.432 120.200 0.254 0.000 2.110 272 E HA -0.109 4.254 4.350 0.023 0.000 0.193 272 E C 1.758 178.492 176.600 0.223 0.000 0.988 272 E CA 0.270 56.799 56.400 0.214 0.000 0.804 272 E CB -0.453 29.380 29.700 0.222 0.000 0.745 272 E HN 0.299 nan 8.360 nan 0.000 0.458 273 F N 0.975 121.004 119.950 0.132 0.000 2.102 273 F HA -0.190 4.350 4.527 0.022 0.000 0.298 273 F C 2.076 177.942 175.800 0.111 0.000 1.105 273 F CA 1.598 59.664 58.000 0.109 0.000 1.239 273 F CB -0.505 38.563 39.000 0.114 0.000 0.991 273 F HN 0.026 nan 8.300 nan 0.000 0.474 274 A N 0.225 123.172 122.820 0.212 0.000 1.908 274 A HA -0.217 4.117 4.320 0.023 0.000 0.218 274 A C 2.135 179.633 177.584 -0.144 0.000 1.181 274 A CA 1.950 53.985 52.037 -0.003 0.000 0.627 274 A CB -0.957 18.136 19.000 0.156 0.000 0.818 274 A HN 0.592 nan 8.150 nan 0.000 0.445 275 E N -0.507 119.689 120.200 -0.006 0.000 2.077 275 E HA -0.227 4.136 4.350 0.023 0.000 0.193 275 E C 2.309 178.862 176.600 -0.079 0.000 0.989 275 E CA 1.364 57.761 56.400 -0.006 0.000 0.800 275 E CB -0.201 29.554 29.700 0.093 0.000 0.746 275 E HN 0.737 nan 8.360 nan 0.000 0.452 276 Q N 0.238 119.981 119.800 -0.096 0.000 2.079 276 Q HA -0.151 4.203 4.340 0.023 0.000 0.200 276 Q C 2.290 178.159 176.000 -0.218 0.000 0.974 276 Q CA 0.769 56.499 55.803 -0.122 0.000 0.840 276 Q CB -0.072 28.611 28.738 -0.092 0.000 0.898 276 Q HN 0.168 nan 8.270 nan 0.000 0.430 277 L N 0.194 121.201 121.223 -0.359 0.000 2.056 277 L HA -0.138 4.215 4.340 0.023 0.000 0.207 277 L C 2.093 178.771 176.870 -0.320 0.000 1.078 277 L CA 1.394 56.002 54.840 -0.387 0.000 0.749 277 L CB -0.468 41.274 42.059 -0.528 0.000 0.901 277 L HN -0.017 nan 8.230 nan 0.000 0.433 278 V N -0.319 119.408 119.914 -0.312 0.000 2.343 278 V HA -0.289 3.844 4.120 0.023 0.000 0.247 278 V C 2.610 178.589 176.094 -0.192 0.000 1.051 278 V CA 1.848 63.971 62.300 -0.295 0.000 1.036 278 V CB -0.613 30.939 31.823 -0.451 0.000 0.654 278 V HN 0.533 nan 8.190 nan 0.000 0.451 279 E N 0.393 120.508 120.200 -0.142 0.000 2.058 279 E HA -0.224 4.140 4.350 0.023 0.000 0.194 279 E C 2.192 178.725 176.600 -0.112 0.000 0.997 279 E CA 1.518 57.869 56.400 -0.082 0.000 0.801 279 E CB -0.194 29.474 29.700 -0.053 0.000 0.746 279 E HN 0.524 nan 8.360 nan 0.000 0.450 280 E N -0.059 120.048 120.200 -0.155 0.000 2.204 280 E HA -0.112 4.252 4.350 0.023 0.000 0.194 280 E C 2.139 178.605 176.600 -0.224 0.000 0.989 280 E CA 0.630 56.936 56.400 -0.158 0.000 0.824 280 E CB -0.077 29.532 29.700 -0.152 0.000 0.756 280 E HN 0.397 nan 8.360 nan 0.000 0.477 281 L N -0.527 120.476 121.223 -0.367 0.000 2.341 281 L HA 0.074 4.428 4.340 0.023 0.000 0.214 281 L C 1.306 177.905 176.870 -0.451 0.000 1.115 281 L CA 0.563 55.023 54.840 -0.633 0.000 0.820 281 L CB -0.128 41.151 42.059 -1.299 0.000 0.944 281 L HN 0.217 nan 8.230 nan 0.000 0.452 282 G N -1.169 107.513 108.800 -0.197 0.000 2.182 282 G HA2 -0.242 3.732 3.960 0.023 0.000 0.248 282 G HA3 -0.242 3.732 3.960 0.023 0.000 0.248 282 G C -0.129 174.931 174.900 0.268 0.000 1.042 282 G CA -0.137 44.980 45.100 0.029 0.000 0.775 282 G HN 0.334 nan 8.290 nan 0.000 0.501 283 W N 0.545 121.833 121.300 -0.021 0.000 2.937 283 W HA 0.442 5.115 4.660 0.022 0.000 0.435 283 W C 1.492 178.045 176.519 0.056 0.000 0.912 283 W CA -0.525 56.821 57.345 0.000 0.000 2.209 283 W CB -0.385 29.058 29.460 -0.029 0.000 1.144 283 W HN 0.435 nan 8.180 nan 0.000 0.762 284 Q N 0.331 120.282 119.800 0.252 0.000 2.084 284 Q HA -0.228 4.125 4.340 0.023 0.000 0.202 284 Q C 2.006 178.133 176.000 0.211 0.000 0.978 284 Q CA 2.028 57.970 55.803 0.232 0.000 0.844 284 Q CB -0.230 28.601 28.738 0.154 0.000 0.898 284 Q HN 0.407 nan 8.270 nan 0.000 0.426 285 E N 0.529 120.820 120.200 0.152 0.000 2.058 285 E HA -0.237 4.127 4.350 0.023 0.000 0.194 285 E C 1.030 177.685 176.600 0.091 0.000 0.997 285 E CA 1.423 57.881 56.400 0.096 0.000 0.801 285 E CB 0.062 29.799 29.700 0.061 0.000 0.746 285 E HN 0.341 nan 8.360 nan 0.000 0.450 286 D N -0.360 120.104 120.400 0.107 0.000 2.234 286 D HA -0.111 4.543 4.640 0.023 0.000 0.205 286 D C 1.615 178.020 176.300 0.175 0.000 0.962 286 D CA 0.429 54.478 54.000 0.082 0.000 0.855 286 D CB -0.205 40.592 40.800 -0.005 0.000 0.951 286 D HN 0.201 nan 8.370 nan 0.000 0.500 287 F N 2.106 122.100 119.950 0.074 0.000 2.186 287 F HA -0.122 4.419 4.527 0.024 0.000 0.299 287 F C 2.286 178.100 175.800 0.023 0.000 1.090 287 F CA 1.064 59.113 58.000 0.081 0.000 1.307 287 F CB -0.097 38.976 39.000 0.121 0.000 1.019 287 F HN -0.199 nan 8.300 nan 0.000 0.489 288 E N 0.666 120.893 120.200 0.044 0.000 2.110 288 E HA -0.206 4.157 4.350 0.023 0.000 0.193 288 E C 2.065 178.594 176.600 -0.119 0.000 0.988 288 E CA 1.665 58.017 56.400 -0.080 0.000 0.804 288 E CB -0.245 29.454 29.700 -0.001 0.000 0.745 288 E HN 0.378 nan 8.360 nan 0.000 0.458 289 K N -0.225 120.138 120.400 -0.061 0.000 2.147 289 K HA -0.102 4.232 4.320 0.023 0.000 0.205 289 K C 2.158 178.690 176.600 -0.114 0.000 1.049 289 K CA 1.401 57.647 56.287 -0.067 0.000 0.936 289 K CB -0.148 32.334 32.500 -0.030 0.000 0.722 289 K HN 0.256 nan 8.250 nan 0.000 0.446 290 I N 0.909 121.387 120.570 -0.152 0.000 2.277 290 I HA -0.225 3.959 4.170 0.023 0.000 0.243 290 I C 2.038 177.893 176.117 -0.436 0.000 1.094 290 I CA 0.994 62.164 61.300 -0.216 0.000 1.393 290 I CB -0.205 37.715 38.000 -0.134 0.000 1.078 290 I HN 0.064 nan 8.210 nan 0.000 0.417 291 L N 0.458 121.340 121.223 -0.568 0.000 2.353 291 L HA -0.151 4.202 4.340 0.023 0.000 0.220 291 L C 2.249 178.888 176.870 -0.386 0.000 1.133 291 L CA 1.615 56.078 54.840 -0.628 0.000 0.798 291 L CB -0.902 40.811 42.059 -0.577 0.000 0.922 291 L HN 0.462 nan 8.230 nan 0.000 0.445 292 T N -4.157 110.237 114.554 -0.267 0.000 3.054 292 T HA 0.425 4.789 4.350 0.023 0.000 0.255 292 T C 0.800 175.420 174.700 -0.133 0.000 1.035 292 T CA 0.165 62.164 62.100 -0.169 0.000 0.941 292 T CB 0.239 69.035 68.868 -0.119 0.000 1.026 292 T HN 0.152 nan 8.240 nan 0.000 0.533 293 A N 0.000 122.730 122.820 -0.150 0.000 2.254 293 A HA 0.000 4.334 4.320 0.023 0.000 0.244 293 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 293 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486