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 3fa3_1_M DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD 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 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 M N 1.576 121.175 119.600 -0.002 0.000 2.200 3 M HA 0.316 4.796 4.480 -0.000 0.000 0.355 3 M C 0.435 176.735 176.300 -0.000 0.000 1.283 3 M CA -0.343 54.956 55.300 -0.003 0.000 1.124 3 M CB 0.967 33.564 32.600 -0.005 0.000 1.625 3 M HN 0.042 nan 8.290 nan 0.000 0.463 4 V N 1.694 121.607 119.914 -0.001 0.000 3.134 4 V HA 0.562 4.682 4.120 -0.000 0.000 0.313 4 V C 0.235 176.331 176.094 0.003 0.000 1.069 4 V CA -0.502 61.800 62.300 0.003 0.000 1.048 4 V CB 1.821 33.646 31.823 0.003 0.000 1.119 4 V HN 0.902 nan 8.190 nan 0.000 0.461 5 T N 0.318 114.876 114.554 0.007 0.000 2.933 5 T HA 0.567 4.917 4.350 -0.000 0.000 0.305 5 T C 0.663 175.371 174.700 0.013 0.000 1.092 5 T CA 0.190 62.295 62.100 0.008 0.000 1.008 5 T CB 1.678 70.555 68.868 0.014 0.000 1.102 5 T HN 0.877 nan 8.240 nan 0.000 0.469 6 A N 3.155 125.982 122.820 0.011 0.000 2.070 6 A HA 0.265 4.585 4.320 -0.000 0.000 0.220 6 A C 2.465 180.063 177.584 0.023 0.000 1.159 6 A CA 1.933 53.978 52.037 0.014 0.000 0.656 6 A CB -0.981 18.024 19.000 0.010 0.000 0.800 6 A HN 1.191 nan 8.150 nan 0.000 0.453 7 A N -0.605 122.233 122.820 0.031 0.000 1.940 7 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 7 A C 2.297 179.904 177.584 0.039 0.000 1.176 7 A CA 2.350 54.415 52.037 0.046 0.000 0.631 7 A CB -1.175 17.864 19.000 0.065 0.000 0.814 7 A HN 0.443 nan 8.150 nan 0.000 0.446 8 T N -0.635 113.937 114.554 0.031 0.000 2.737 8 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 8 T C 2.267 176.981 174.700 0.024 0.000 1.038 8 T CA 1.664 63.781 62.100 0.028 0.000 1.144 8 T CB -0.411 68.471 68.868 0.023 0.000 0.866 8 T HN 0.578 nan 8.240 nan 0.000 0.434 9 S N 0.881 116.593 115.700 0.021 0.000 2.383 9 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 9 S C 1.980 176.591 174.600 0.018 0.000 1.030 9 S CA 0.974 59.185 58.200 0.019 0.000 1.002 9 S CB -0.389 62.821 63.200 0.016 0.000 0.829 9 S HN 0.339 nan 8.310 nan 0.000 0.467 10 L N 1.417 122.651 121.223 0.019 0.000 2.162 10 L HA 0.319 4.659 4.340 -0.000 0.000 0.205 10 L C 2.419 179.297 176.870 0.013 0.000 1.086 10 L CA 1.535 56.383 54.840 0.013 0.000 0.778 10 L CB -0.674 41.392 42.059 0.013 0.000 0.928 10 L HN 0.244 nan 8.230 nan 0.000 0.446 11 R N -0.644 119.869 120.500 0.021 0.000 2.105 11 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 11 R C 2.428 178.742 176.300 0.023 0.000 1.135 11 R CA 1.679 57.793 56.100 0.024 0.000 0.967 11 R CB -0.137 30.182 30.300 0.032 0.000 0.861 11 R HN 0.270 nan 8.270 nan 0.000 0.442 12 R N -0.461 120.052 120.500 0.022 0.000 2.070 12 R HA -0.076 4.264 4.340 -0.000 0.000 0.233 12 R C 2.271 178.584 176.300 0.022 0.000 1.137 12 R CA 1.719 57.833 56.100 0.022 0.000 0.945 12 R CB -0.387 29.926 30.300 0.021 0.000 0.845 12 R HN 0.318 nan 8.270 nan 0.000 0.430 13 A N 0.808 123.640 122.820 0.020 0.000 1.865 13 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 13 A C 2.128 179.726 177.584 0.024 0.000 1.191 13 A CA 1.438 53.489 52.037 0.023 0.000 0.623 13 A CB -0.788 18.223 19.000 0.018 0.000 0.826 13 A HN 0.286 nan 8.150 nan 0.000 0.444 14 L N -0.763 120.468 121.223 0.013 0.000 2.261 14 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 14 L C 2.318 179.201 176.870 0.022 0.000 1.114 14 L CA 1.331 56.176 54.840 0.009 0.000 0.777 14 L CB -0.521 41.532 42.059 -0.011 0.000 0.910 14 L HN 0.496 nan 8.230 nan 0.000 0.440 15 E N -0.446 119.771 120.200 0.027 0.000 2.285 15 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 15 E C 0.616 177.237 176.600 0.034 0.000 0.997 15 E CA 0.101 56.522 56.400 0.034 0.000 0.845 15 E CB 0.089 29.809 29.700 0.032 0.000 0.782 15 E HN 0.243 nan 8.360 nan 0.000 0.491 16 N N 0.798 119.518 118.700 0.034 0.000 2.439 16 N HA 0.077 4.817 4.740 -0.000 0.000 0.249 16 N C -2.201 173.334 175.510 0.042 0.000 1.003 16 N CA -2.321 50.750 53.050 0.035 0.000 0.942 16 N CB 1.246 39.753 38.487 0.034 0.000 1.115 16 N HN -0.263 nan 8.380 nan 0.000 0.505 17 P HA -0.108 nan 4.420 nan 0.000 0.220 17 P C 0.016 177.346 177.300 0.050 0.000 1.144 17 P CA 1.163 64.289 63.100 0.044 0.000 0.800 17 P CB 0.309 32.029 31.700 0.034 0.000 0.772 18 D N -1.244 119.184 120.400 0.048 0.000 2.491 18 D HA 0.094 4.734 4.640 -0.000 0.000 0.228 18 D C -0.472 175.877 176.300 0.082 0.000 1.183 18 D CA -0.023 54.009 54.000 0.054 0.000 0.827 18 D CB -0.304 40.516 40.800 0.033 0.000 0.989 18 D HN -0.073 nan 8.370 nan 0.000 0.494 19 S N 0.409 116.169 115.700 0.100 0.000 2.442 19 S HA 0.424 4.894 4.470 -0.000 0.000 0.297 19 S C -0.685 174.036 174.600 0.201 0.000 1.131 19 S CA -0.578 57.694 58.200 0.120 0.000 1.092 19 S CB 1.007 64.251 63.200 0.072 0.000 0.998 19 S HN 0.183 nan 8.310 nan 0.000 0.478 20 F N 3.737 123.699 119.950 0.020 0.000 2.499 20 F HA 0.576 5.103 4.527 0.000 0.000 0.333 20 F C -1.236 174.577 175.800 0.023 0.000 1.138 20 F CA -1.219 56.794 58.000 0.021 0.000 0.945 20 F CB 0.508 39.527 39.000 0.032 0.000 1.181 20 F HN 0.359 nan 8.300 nan 0.000 0.435 21 I N 6.784 127.066 120.570 -0.480 0.000 2.312 21 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 21 I C -0.619 175.175 176.117 -0.539 0.000 1.031 21 I CA -0.404 60.677 61.300 -0.365 0.000 1.293 21 I CB 1.243 39.103 38.000 -0.235 0.000 1.403 21 I HN 0.256 nan 8.210 nan 0.000 0.484 22 V N 6.614 126.371 119.914 -0.261 0.000 2.313 22 V HA 0.707 4.827 4.120 -0.000 0.000 0.278 22 V C 0.122 176.169 176.094 -0.078 0.000 1.017 22 V CA -0.497 61.711 62.300 -0.152 0.000 0.823 22 V CB 1.224 33.136 31.823 0.149 0.000 1.010 22 V HN 0.803 nan 8.190 nan 0.000 0.443 23 A N 8.107 130.794 122.820 -0.222 0.000 2.323 23 A HA 0.878 5.198 4.320 -0.000 0.000 0.305 23 A C -2.824 174.637 177.584 -0.205 0.000 1.275 23 A CA -1.714 50.211 52.037 -0.187 0.000 0.804 23 A CB 1.130 20.048 19.000 -0.136 0.000 1.152 23 A HN 0.577 nan 8.150 nan 0.000 0.487 24 P HA 0.344 nan 4.420 nan 0.000 0.274 24 P C 0.482 177.787 177.300 0.007 0.000 1.237 24 P CA 0.037 63.038 63.100 -0.165 0.000 0.793 24 P CB 0.906 32.323 31.700 -0.472 0.000 0.977 25 G N 0.202 109.071 108.800 0.114 0.000 2.356 25 G HA2 0.555 4.515 3.960 -0.000 0.000 0.298 25 G HA3 0.555 4.515 3.960 -0.000 0.000 0.298 25 G C -0.535 174.429 174.900 0.107 0.000 1.145 25 G CA -0.397 44.829 45.100 0.211 0.000 0.850 25 G HN 0.463 nan 8.290 nan 0.000 0.487 26 V N 0.490 120.432 119.914 0.045 0.000 3.160 26 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 26 V C -0.107 176.001 176.094 0.024 0.000 1.181 26 V CA -0.939 61.358 62.300 -0.005 0.000 1.047 26 V CB 1.615 33.379 31.823 -0.098 0.000 1.068 26 V HN 1.110 nan 8.190 nan 0.000 0.441 27 Y N -0.504 119.769 120.300 -0.046 0.000 2.710 27 Y HA 0.618 5.168 4.550 -0.000 0.000 0.278 27 Y C -0.199 175.674 175.900 -0.045 0.000 1.014 27 Y CA 0.102 58.172 58.100 -0.051 0.000 1.227 27 Y CB 0.204 38.658 38.460 -0.009 0.000 1.408 27 Y HN 0.833 nan 8.280 nan 0.000 0.580 28 D N -0.164 119.979 120.400 -0.428 0.000 2.946 28 D HA 0.287 4.927 4.640 -0.000 0.000 0.337 28 D C 1.026 177.172 176.300 -0.257 0.000 1.332 28 D CA -0.056 53.790 54.000 -0.256 0.000 0.935 28 D CB 0.759 41.440 40.800 -0.197 0.000 1.440 28 D HN 0.053 nan 8.370 nan 0.000 0.540 29 G N 0.050 108.752 108.800 -0.162 0.000 2.404 29 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.214 29 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.214 29 G C 1.723 176.554 174.900 -0.114 0.000 1.189 29 G CA 0.759 45.792 45.100 -0.112 0.000 0.789 29 G HN 0.365 nan 8.290 nan 0.000 0.533 30 L N 1.433 122.587 121.223 -0.115 0.000 1.976 30 L HA -0.275 4.064 4.340 -0.000 0.000 0.223 30 L C 3.435 180.222 176.870 -0.139 0.000 1.081 30 L CA 2.263 57.041 54.840 -0.103 0.000 0.784 30 L CB -0.625 41.384 42.059 -0.083 0.000 0.896 30 L HN 0.479 nan 8.230 nan 0.000 0.438 31 S N -0.374 115.164 115.700 -0.269 0.000 2.374 31 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 31 S C 2.044 176.557 174.600 -0.145 0.000 1.037 31 S CA 1.200 59.248 58.200 -0.254 0.000 1.024 31 S CB -0.706 62.176 63.200 -0.531 0.000 0.861 31 S HN 0.451 nan 8.310 nan 0.000 0.456 32 A N 2.504 125.230 122.820 -0.156 0.000 1.898 32 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 32 A C 2.406 179.966 177.584 -0.040 0.000 1.181 32 A CA 1.049 53.033 52.037 -0.088 0.000 0.620 32 A CB -0.505 18.437 19.000 -0.097 0.000 0.819 32 A HN 0.408 nan 8.150 nan 0.000 0.442 33 R N -0.361 120.113 120.500 -0.043 0.000 2.081 33 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 33 R C 2.123 178.428 176.300 0.008 0.000 1.131 33 R CA 1.443 57.536 56.100 -0.012 0.000 0.960 33 R CB -1.191 29.103 30.300 -0.010 0.000 0.856 33 R HN 0.422 nan 8.270 nan 0.000 0.436 34 V N 1.305 121.220 119.914 0.001 0.000 2.307 34 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 34 V C 2.581 178.718 176.094 0.072 0.000 1.045 34 V CA 1.790 64.106 62.300 0.027 0.000 1.024 34 V CB -0.873 30.961 31.823 0.019 0.000 0.651 34 V HN 0.335 nan 8.190 nan 0.000 0.449 35 A N -0.169 122.698 122.820 0.079 0.000 1.917 35 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 35 A C 2.171 179.894 177.584 0.232 0.000 1.182 35 A CA 2.207 54.344 52.037 0.167 0.000 0.633 35 A CB -0.597 18.449 19.000 0.077 0.000 0.819 35 A HN 0.538 nan 8.150 nan 0.000 0.448 36 L N 0.098 121.396 121.223 0.125 0.000 2.240 36 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 36 L C 2.560 179.469 176.870 0.064 0.000 1.106 36 L CA 1.210 56.111 54.840 0.102 0.000 0.793 36 L CB -0.262 41.831 42.059 0.056 0.000 0.927 36 L HN 0.468 nan 8.230 nan 0.000 0.446 37 S N -0.060 115.671 115.700 0.051 0.000 2.522 37 S HA 0.063 4.533 4.470 -0.000 0.000 0.227 37 S C 1.867 176.476 174.600 0.015 0.000 0.986 37 S CA 0.523 58.738 58.200 0.026 0.000 0.929 37 S CB -0.089 63.123 63.200 0.021 0.000 0.769 37 S HN 0.345 nan 8.310 nan 0.000 0.529 38 A N 1.134 123.977 122.820 0.040 0.000 2.238 38 A HA 0.555 4.875 4.320 -0.000 0.000 0.208 38 A C 1.683 179.169 177.584 -0.163 0.000 1.177 38 A CA 0.396 52.422 52.037 -0.018 0.000 0.804 38 A CB -0.954 18.089 19.000 0.072 0.000 0.823 38 A HN 1.250 nan 8.150 nan 0.000 0.482 39 G N -1.616 107.125 108.800 -0.098 0.000 2.137 39 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 39 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 39 G C -0.044 174.716 174.900 -0.233 0.000 1.002 39 G CA -0.041 44.969 45.100 -0.151 0.000 0.702 39 G HN 0.311 nan 8.290 nan 0.000 0.515 40 F N 0.164 120.127 119.950 0.022 0.000 2.450 40 F HA 0.417 4.944 4.527 -0.000 0.000 0.339 40 F C 1.282 177.092 175.800 0.018 0.000 1.146 40 F CA 0.091 58.108 58.000 0.027 0.000 1.267 40 F CB 0.796 39.819 39.000 0.037 0.000 1.178 40 F HN -0.050 nan 8.300 nan 0.000 0.585 41 D N 1.292 121.834 120.400 0.238 0.000 2.402 41 D HA 0.405 5.045 4.640 -0.000 0.000 0.216 41 D C -0.451 175.907 176.300 0.097 0.000 1.128 41 D CA 0.334 54.406 54.000 0.121 0.000 0.833 41 D CB 0.485 41.337 40.800 0.087 0.000 0.971 41 D HN 0.486 nan 8.370 nan 0.000 0.503 42 A N -0.035 122.857 122.820 0.119 0.000 2.590 42 A HA 0.591 4.911 4.320 -0.000 0.000 0.296 42 A C -1.745 175.864 177.584 0.042 0.000 1.050 42 A CA -0.638 51.431 52.037 0.053 0.000 0.697 42 A CB 0.730 19.736 19.000 0.010 0.000 1.277 42 A HN 0.048 nan 8.150 nan 0.000 0.411 43 L N 1.089 122.324 121.223 0.021 0.000 2.354 43 L HA 0.620 4.960 4.340 -0.000 0.000 0.264 43 L C -1.128 175.768 176.870 0.044 0.000 1.008 43 L CA -0.879 53.966 54.840 0.008 0.000 0.819 43 L CB 2.223 44.278 42.059 -0.006 0.000 1.339 43 L HN 0.829 nan 8.230 nan 0.000 0.420 44 Y N 2.459 122.707 120.300 -0.087 0.000 2.341 44 Y HA 0.419 4.969 4.550 0.000 0.000 0.338 44 Y C -0.269 175.606 175.900 -0.041 0.000 0.965 44 Y CA -0.895 57.165 58.100 -0.067 0.000 1.108 44 Y CB 1.666 40.070 38.460 -0.094 0.000 1.180 44 Y HN 0.499 nan 8.280 nan 0.000 0.458 45 M N 6.964 126.196 119.600 -0.614 0.000 2.383 45 M HA 0.103 4.583 4.480 -0.000 0.000 0.337 45 M C -0.071 175.672 176.300 -0.928 0.000 1.422 45 M CA -0.005 54.952 55.300 -0.572 0.000 1.333 45 M CB 0.027 32.426 32.600 -0.335 0.000 1.488 45 M HN 0.883 nan 8.290 nan 0.000 0.454 46 T N 3.041 117.217 114.554 -0.629 0.000 2.870 46 T HA 0.297 4.647 4.350 -0.000 0.000 0.300 46 T C 1.227 175.868 174.700 -0.098 0.000 0.989 46 T CA 0.281 62.186 62.100 -0.325 0.000 1.139 46 T CB 1.002 69.846 68.868 -0.041 0.000 0.920 46 T HN 0.848 nan 8.240 nan 0.000 0.537 47 G N 3.642 112.446 108.800 0.008 0.000 2.404 47 G HA2 0.066 4.026 3.960 -0.000 0.000 0.214 47 G HA3 0.066 4.026 3.960 -0.000 0.000 0.214 47 G C 1.838 176.804 174.900 0.109 0.000 1.189 47 G CA 0.755 45.905 45.100 0.084 0.000 0.789 47 G HN 1.027 nan 8.290 nan 0.000 0.533 48 A N 1.006 123.902 122.820 0.127 0.000 1.906 48 A HA -0.115 4.205 4.320 -0.000 0.000 0.222 48 A C 2.705 180.367 177.584 0.129 0.000 1.282 48 A CA 2.877 55.006 52.037 0.153 0.000 0.675 48 A CB -1.401 17.715 19.000 0.193 0.000 0.838 48 A HN 0.730 nan 8.150 nan 0.000 0.469 49 G N -2.176 106.674 108.800 0.083 0.000 2.402 49 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 49 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 49 G C 1.556 176.479 174.900 0.038 0.000 1.162 49 G CA 1.690 46.802 45.100 0.021 0.000 0.777 49 G HN 0.474 nan 8.290 nan 0.000 0.539 50 T N 2.018 116.622 114.554 0.084 0.000 2.624 50 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 50 T C 2.798 177.521 174.700 0.039 0.000 1.041 50 T CA 2.081 64.222 62.100 0.069 0.000 1.159 50 T CB -0.627 68.266 68.868 0.042 0.000 0.863 50 T HN 0.407 nan 8.240 nan 0.000 0.434 51 A N 1.575 124.453 122.820 0.095 0.000 1.903 51 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 51 A C 2.679 180.326 177.584 0.105 0.000 1.191 51 A CA 2.380 54.522 52.037 0.174 0.000 0.638 51 A CB -1.299 17.817 19.000 0.193 0.000 0.823 51 A HN 0.578 nan 8.150 nan 0.000 0.451 52 A N -1.263 121.582 122.820 0.042 0.000 1.883 52 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 52 A C 2.533 180.102 177.584 -0.025 0.000 1.186 52 A CA 2.414 54.445 52.037 -0.010 0.000 0.624 52 A CB -0.956 17.989 19.000 -0.091 0.000 0.822 52 A HN 0.581 nan 8.150 nan 0.000 0.444 53 S N -1.203 114.477 115.700 -0.033 0.000 2.348 53 S HA -0.060 4.410 4.470 -0.000 0.000 0.219 53 S C 1.936 176.534 174.600 -0.003 0.000 1.033 53 S CA 1.283 59.507 58.200 0.040 0.000 0.974 53 S CB -0.415 62.942 63.200 0.262 0.000 0.868 53 S HN 0.249 nan 8.310 nan 0.000 0.459 54 V N 1.728 121.585 119.914 -0.094 0.000 2.307 54 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 54 V C 2.103 178.008 176.094 -0.315 0.000 1.045 54 V CA 1.838 63.978 62.300 -0.267 0.000 1.024 54 V CB -0.574 30.962 31.823 -0.478 0.000 0.651 54 V HN 0.604 nan 8.190 nan 0.000 0.449 55 H N -1.055 118.033 119.070 0.030 0.000 2.681 55 H HA 0.314 4.870 4.556 -0.000 0.000 0.268 55 H C 1.816 177.156 175.328 0.020 0.000 0.967 55 H CA 0.916 56.978 56.048 0.023 0.000 1.233 55 H CB 0.682 30.458 29.762 0.024 0.000 1.445 55 H HN 0.487 nan 8.280 nan 0.000 0.494 56 G N 1.370 110.239 108.800 0.116 0.000 2.203 56 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 56 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 56 G C -0.201 174.743 174.900 0.073 0.000 1.058 56 G CA 0.274 45.416 45.100 0.070 0.000 0.781 56 G HN 0.377 nan 8.290 nan 0.000 0.496 57 Q N -0.830 119.027 119.800 0.094 0.000 2.456 57 Q HA 0.830 5.170 4.340 -0.000 0.000 0.284 57 Q C 0.310 176.355 176.000 0.076 0.000 1.061 57 Q CA 0.337 56.190 55.803 0.084 0.000 0.799 57 Q CB 1.649 30.449 28.738 0.104 0.000 1.445 57 Q HN 1.247 nan 8.270 nan 0.000 0.411 58 A N 0.983 123.837 122.820 0.058 0.000 2.346 58 A HA 0.246 4.566 4.320 -0.000 0.000 0.255 58 A C -0.388 177.246 177.584 0.084 0.000 1.113 58 A CA 0.260 52.334 52.037 0.062 0.000 0.798 58 A CB 0.008 19.035 19.000 0.046 0.000 1.073 58 A HN 0.740 nan 8.150 nan 0.000 0.502 59 D N -0.113 120.346 120.400 0.098 0.000 2.564 59 D HA 0.441 5.081 4.640 -0.000 0.000 0.226 59 D C -0.847 175.508 176.300 0.093 0.000 1.149 59 D CA 0.187 54.256 54.000 0.115 0.000 0.994 59 D CB -0.638 40.255 40.800 0.154 0.000 1.029 59 D HN 0.312 nan 8.370 nan 0.000 0.517 60 L N 2.348 123.616 121.223 0.075 0.000 2.511 60 L HA 0.401 4.741 4.340 -0.000 0.000 0.252 60 L C 1.113 178.013 176.870 0.050 0.000 1.542 60 L CA -0.936 53.936 54.840 0.054 0.000 0.822 60 L CB 1.243 43.326 42.059 0.039 0.000 1.050 60 L HN 0.410 nan 8.230 nan 0.000 0.516 61 G N 0.705 109.545 108.800 0.067 0.000 2.416 61 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.301 61 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.301 61 G C 0.715 175.655 174.900 0.067 0.000 0.985 61 G CA 0.893 46.038 45.100 0.075 0.000 0.934 61 G HN 0.628 nan 8.290 nan 0.000 0.513 62 I N -0.946 119.656 120.570 0.053 0.000 3.783 62 I HA 0.057 4.227 4.170 -0.000 0.000 0.310 62 I C 1.166 177.273 176.117 -0.018 0.000 1.274 62 I CA -0.053 61.230 61.300 -0.028 0.000 1.294 62 I CB 0.284 38.220 38.000 -0.105 0.000 1.051 62 I HN 0.263 nan 8.210 nan 0.000 0.435 63 C N 2.517 121.889 119.300 0.121 0.000 2.482 63 C HA 0.264 4.724 4.460 -0.000 0.000 0.378 63 C C 1.286 176.352 174.990 0.127 0.000 1.284 63 C CA -0.590 58.542 59.018 0.191 0.000 1.826 63 C CB -0.089 27.790 27.740 0.232 0.000 2.473 63 C HN 0.413 nan 8.230 nan 0.000 0.562 64 T N 1.864 116.441 114.554 0.038 0.000 2.910 64 T HA 0.258 4.608 4.350 -0.000 0.000 0.293 64 T C 1.182 175.671 174.700 -0.352 0.000 1.015 64 T CA -0.726 61.317 62.100 -0.094 0.000 1.094 64 T CB 0.689 69.529 68.868 -0.046 0.000 0.968 64 T HN 0.481 nan 8.240 nan 0.000 0.521 65 L N 2.406 123.200 121.223 -0.715 0.000 2.095 65 L HA -0.333 4.007 4.340 -0.000 0.000 0.229 65 L C 1.943 178.629 176.870 -0.306 0.000 1.097 65 L CA 2.415 56.792 54.840 -0.772 0.000 0.813 65 L CB -1.365 40.417 42.059 -0.460 0.000 0.907 65 L HN 0.812 nan 8.230 nan 0.000 0.445 66 N N -0.182 118.415 118.700 -0.172 0.000 2.043 66 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 66 N C 1.518 176.988 175.510 -0.067 0.000 1.037 66 N CA 1.750 54.749 53.050 -0.085 0.000 0.851 66 N CB -0.872 37.585 38.487 -0.050 0.000 1.027 66 N HN 0.474 nan 8.380 nan 0.000 0.422 67 D N 0.353 120.724 120.400 -0.048 0.000 2.116 67 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 67 D C 1.880 178.154 176.300 -0.044 0.000 0.998 67 D CA 1.031 55.020 54.000 -0.019 0.000 0.836 67 D CB -0.223 40.626 40.800 0.081 0.000 0.951 67 D HN 0.189 nan 8.370 nan 0.000 0.449 68 M N 0.066 119.630 119.600 -0.060 0.000 2.229 68 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 68 M C 2.105 178.391 176.300 -0.024 0.000 1.063 68 M CA 0.852 56.144 55.300 -0.015 0.000 1.114 68 M CB -0.657 31.954 32.600 0.020 0.000 1.387 68 M HN 0.015 nan 8.290 nan 0.000 0.420 69 R N 0.469 120.958 120.500 -0.018 0.000 2.062 69 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 69 R C 2.045 178.279 176.300 -0.111 0.000 1.125 69 R CA 1.375 57.446 56.100 -0.048 0.000 0.966 69 R CB -0.364 29.961 30.300 0.043 0.000 0.861 69 R HN 0.263 nan 8.270 nan 0.000 0.433 70 A N 1.892 124.665 122.820 -0.079 0.000 1.869 70 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 70 A C 1.993 179.519 177.584 -0.097 0.000 1.203 70 A CA 2.185 54.175 52.037 -0.078 0.000 0.638 70 A CB -1.057 17.907 19.000 -0.060 0.000 0.831 70 A HN 0.456 nan 8.150 nan 0.000 0.450 71 N N -0.198 118.443 118.700 -0.098 0.000 2.036 71 N HA -0.137 4.603 4.740 -0.000 0.000 0.195 71 N C 1.823 177.243 175.510 -0.151 0.000 1.037 71 N CA 2.091 55.076 53.050 -0.107 0.000 0.855 71 N CB -0.491 37.942 38.487 -0.090 0.000 1.033 71 N HN 0.466 nan 8.380 nan 0.000 0.423 72 A N 0.262 122.954 122.820 -0.214 0.000 1.933 72 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 72 A C 2.134 179.557 177.584 -0.268 0.000 1.175 72 A CA 1.620 53.468 52.037 -0.315 0.000 0.628 72 A CB -0.642 17.999 19.000 -0.598 0.000 0.814 72 A HN 0.477 nan 8.150 nan 0.000 0.444 73 E N -0.627 119.437 120.200 -0.226 0.000 2.106 73 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 73 E C 2.019 178.548 176.600 -0.120 0.000 0.984 73 E CA 1.688 57.992 56.400 -0.161 0.000 0.806 73 E CB -0.162 29.464 29.700 -0.123 0.000 0.750 73 E HN 0.769 nan 8.360 nan 0.000 0.458 74 M N -0.446 119.087 119.600 -0.111 0.000 2.156 74 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 74 M C 1.771 178.019 176.300 -0.087 0.000 1.067 74 M CA 1.597 56.845 55.300 -0.086 0.000 1.131 74 M CB -0.444 32.111 32.600 -0.076 0.000 1.368 74 M HN 0.021 nan 8.290 nan 0.000 0.416 75 I N 0.167 120.675 120.570 -0.104 0.000 2.394 75 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 75 I C 1.995 178.059 176.117 -0.088 0.000 1.136 75 I CA 0.976 62.217 61.300 -0.099 0.000 1.425 75 I CB -0.482 37.447 38.000 -0.118 0.000 1.079 75 I HN 0.392 nan 8.210 nan 0.000 0.425 76 S N 0.327 115.966 115.700 -0.103 0.000 2.515 76 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 76 S C 1.491 176.055 174.600 -0.061 0.000 0.987 76 S CA 0.800 58.948 58.200 -0.086 0.000 0.936 76 S CB -0.183 62.952 63.200 -0.108 0.000 0.766 76 S HN 0.481 nan 8.310 nan 0.000 0.528 77 N N 0.029 118.693 118.700 -0.060 0.000 2.257 77 N HA 0.260 4.999 4.740 -0.000 0.000 0.200 77 N C 1.328 176.816 175.510 -0.037 0.000 1.163 77 N CA 0.012 53.035 53.050 -0.045 0.000 0.891 77 N CB 0.243 38.701 38.487 -0.048 0.000 1.067 77 N HN 0.257 nan 8.380 nan 0.000 0.497 78 I N 1.001 121.548 120.570 -0.040 0.000 2.091 78 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 78 I C 1.071 177.176 176.117 -0.020 0.000 1.046 78 I CA 1.417 62.699 61.300 -0.030 0.000 1.306 78 I CB 0.046 38.026 38.000 -0.034 0.000 1.018 78 I HN -0.038 nan 8.210 nan 0.000 0.404 79 S N -0.179 115.510 115.700 -0.018 0.000 2.406 79 S HA 0.343 4.813 4.470 -0.000 0.000 0.224 79 S C -1.706 172.887 174.600 -0.010 0.000 1.426 79 S CA -1.535 56.660 58.200 -0.009 0.000 1.179 79 S CB 0.600 63.801 63.200 0.002 0.000 1.042 79 S HN -0.094 nan 8.310 nan 0.000 0.479 80 P HA -0.098 nan 4.420 nan 0.000 0.221 80 P C 1.215 178.511 177.300 -0.007 0.000 1.145 80 P CA 0.938 64.030 63.100 -0.014 0.000 0.795 80 P CB 0.094 31.785 31.700 -0.015 0.000 0.775 81 S N -3.361 112.337 115.700 -0.002 0.000 2.524 81 S HA 0.043 4.513 4.470 -0.000 0.000 0.216 81 S C 0.804 175.410 174.600 0.009 0.000 0.987 81 S CA 0.059 58.261 58.200 0.004 0.000 0.909 81 S CB -1.116 62.087 63.200 0.005 0.000 0.781 81 S HN 0.034 nan 8.310 nan 0.000 0.521 82 T N 4.636 119.196 114.554 0.010 0.000 2.749 82 T HA 0.420 4.770 4.350 -0.000 0.000 0.295 82 T C -2.821 171.885 174.700 0.011 0.000 0.936 82 T CA -1.433 60.677 62.100 0.017 0.000 1.060 82 T CB 0.813 69.696 68.868 0.025 0.000 0.904 82 T HN 0.099 nan 8.240 nan 0.000 0.500 83 P HA 0.172 nan 4.420 nan 0.000 0.265 83 P C -0.854 176.451 177.300 0.008 0.000 1.193 83 P CA -0.248 62.858 63.100 0.011 0.000 0.765 83 P CB 0.408 32.115 31.700 0.012 0.000 0.823 84 V N 5.594 125.509 119.914 0.002 0.000 2.407 84 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 84 V C 0.277 176.380 176.094 0.016 0.000 1.018 84 V CA -0.430 61.865 62.300 -0.009 0.000 0.842 84 V CB 1.407 33.200 31.823 -0.050 0.000 0.996 84 V HN 0.403 nan 8.190 nan 0.000 0.426 85 I N 4.731 125.333 120.570 0.053 0.000 2.297 85 I HA 0.618 4.788 4.170 -0.000 0.000 0.291 85 I C 0.468 176.637 176.117 0.087 0.000 1.033 85 I CA -0.144 61.233 61.300 0.128 0.000 1.253 85 I CB 1.305 39.430 38.000 0.208 0.000 1.396 85 I HN 0.680 nan 8.210 nan 0.000 0.476 86 A N 4.982 127.836 122.820 0.057 0.000 2.318 86 A HA 0.408 4.728 4.320 -0.000 0.000 0.324 86 A C -0.580 176.998 177.584 -0.009 0.000 1.170 86 A CA -0.652 51.343 52.037 -0.071 0.000 0.810 86 A CB 1.030 19.931 19.000 -0.165 0.000 1.198 86 A HN 0.665 nan 8.150 nan 0.000 0.484 87 D N 2.145 122.429 120.400 -0.193 0.000 2.424 87 D HA 0.419 5.059 4.640 -0.000 0.000 0.244 87 D C 0.691 177.024 176.300 0.056 0.000 1.134 87 D CA 0.819 54.629 54.000 -0.316 0.000 0.881 87 D CB 1.211 41.951 40.800 -0.099 0.000 1.191 87 D HN 0.484 nan 8.370 nan 0.000 0.445 88 A N 3.473 126.314 122.820 0.035 0.000 2.508 88 A HA 0.233 4.553 4.320 -0.000 0.000 0.250 88 A C 0.744 178.307 177.584 -0.034 0.000 1.208 88 A CA 0.204 52.359 52.037 0.198 0.000 0.960 88 A CB 0.071 19.208 19.000 0.228 0.000 1.099 88 A HN 0.664 nan 8.150 nan 0.000 0.542 89 D N -0.584 119.839 120.400 0.037 0.000 3.798 89 D HA -0.218 4.422 4.640 -0.000 0.000 0.150 89 D C 1.155 177.387 176.300 -0.113 0.000 0.953 89 D CA 2.837 56.815 54.000 -0.036 0.000 1.089 89 D CB -1.276 39.428 40.800 -0.161 0.000 0.535 89 D HN 0.627 nan 8.370 nan 0.000 0.563 90 T N -1.728 112.673 114.554 -0.255 0.000 3.122 90 T HA 0.462 4.811 4.350 -0.000 0.000 0.250 90 T C 1.351 175.910 174.700 -0.235 0.000 1.067 90 T CA 1.259 63.257 62.100 -0.170 0.000 0.966 90 T CB 0.412 69.213 68.868 -0.111 0.000 1.002 90 T HN 1.333 nan 8.240 nan 0.000 0.542 91 G N 1.182 109.694 108.800 -0.480 0.000 2.175 91 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 91 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 91 G C 0.489 175.246 174.900 -0.238 0.000 0.982 91 G CA 0.003 44.914 45.100 -0.315 0.000 0.641 91 G HN 0.663 nan 8.290 nan 0.000 0.527 92 Y N -2.146 118.155 120.300 0.001 0.000 4.881 92 Y HA -0.134 4.416 4.550 0.000 0.000 0.241 92 Y C 1.800 177.698 175.900 -0.002 0.000 0.985 92 Y CA 2.042 60.140 58.100 -0.003 0.000 1.976 92 Y CB -1.541 36.908 38.460 -0.019 0.000 1.528 92 Y HN 1.785 nan 8.280 nan 0.000 0.581 93 G N -1.503 107.325 108.800 0.046 0.000 2.552 93 G HA2 0.481 4.441 3.960 -0.000 0.000 0.137 93 G HA3 0.481 4.441 3.960 -0.000 0.000 0.137 93 G C 0.118 175.028 174.900 0.016 0.000 1.135 93 G CA -0.072 45.050 45.100 0.037 0.000 1.047 93 G HN 0.637 nan 8.290 nan 0.000 0.501 94 G N -0.334 108.478 108.800 0.019 0.000 2.583 94 G HA2 0.569 4.529 3.960 -0.000 0.000 0.280 94 G HA3 0.569 4.529 3.960 -0.000 0.000 0.280 94 G C -1.298 173.609 174.900 0.011 0.000 1.376 94 G CA -0.271 44.836 45.100 0.012 0.000 1.043 94 G HN 0.371 nan 8.290 nan 0.000 0.538 95 P HA -0.069 nan 4.420 nan 0.000 0.218 95 P C 1.892 179.198 177.300 0.009 0.000 1.148 95 P CA 0.816 63.919 63.100 0.005 0.000 0.822 95 P CB 0.102 31.802 31.700 0.001 0.000 0.784 96 I N -2.010 118.566 120.570 0.010 0.000 2.423 96 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 96 I C 2.148 178.273 176.117 0.013 0.000 1.151 96 I CA 1.352 62.658 61.300 0.010 0.000 1.421 96 I CB -0.508 37.498 38.000 0.010 0.000 1.079 96 I HN -0.001 nan 8.210 nan 0.000 0.431 97 M N -0.454 119.158 119.600 0.021 0.000 2.447 97 M HA -0.010 4.470 4.480 -0.000 0.000 0.266 97 M C 2.461 178.779 176.300 0.029 0.000 1.120 97 M CA 0.936 56.256 55.300 0.033 0.000 1.166 97 M CB -0.517 32.116 32.600 0.056 0.000 1.349 97 M HN 0.040 nan 8.290 nan 0.000 0.463 98 V N 1.075 121.002 119.914 0.022 0.000 2.380 98 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 98 V C 2.686 178.787 176.094 0.011 0.000 1.063 98 V CA 1.971 64.284 62.300 0.021 0.000 1.055 98 V CB -1.275 30.563 31.823 0.025 0.000 0.657 98 V HN 0.457 nan 8.190 nan 0.000 0.455 99 A N 0.191 123.017 122.820 0.009 0.000 1.841 99 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 99 A C 2.356 179.927 177.584 -0.022 0.000 1.195 99 A CA 1.554 53.592 52.037 0.002 0.000 0.611 99 A CB -0.501 18.504 19.000 0.007 0.000 0.835 99 A HN 0.444 nan 8.150 nan 0.000 0.443 100 R N -0.421 120.068 120.500 -0.017 0.000 2.113 100 R HA -0.149 4.191 4.340 -0.000 0.000 0.244 100 R C 2.208 178.470 176.300 -0.063 0.000 1.142 100 R CA 2.052 58.136 56.100 -0.026 0.000 0.953 100 R CB -1.743 28.549 30.300 -0.012 0.000 0.860 100 R HN 0.577 nan 8.270 nan 0.000 0.438 101 T N 0.947 115.444 114.554 -0.095 0.000 2.652 101 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 101 T C 1.944 176.414 174.700 -0.383 0.000 1.039 101 T CA 2.185 64.134 62.100 -0.251 0.000 1.153 101 T CB -0.420 68.294 68.868 -0.256 0.000 0.863 101 T HN 0.370 nan 8.240 nan 0.000 0.428 102 T N 1.938 116.319 114.554 -0.288 0.000 2.788 102 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 102 T C 1.956 176.572 174.700 -0.140 0.000 1.044 102 T CA 1.222 63.144 62.100 -0.297 0.000 1.139 102 T CB -0.265 68.586 68.868 -0.029 0.000 0.867 102 T HN 0.536 nan 8.240 nan 0.000 0.454 103 E N 0.950 121.106 120.200 -0.072 0.000 2.072 103 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 103 E C 2.522 179.112 176.600 -0.016 0.000 0.985 103 E CA 0.913 57.297 56.400 -0.026 0.000 0.801 103 E CB -0.076 29.615 29.700 -0.015 0.000 0.750 103 E HN 0.527 nan 8.360 nan 0.000 0.452 104 Q N -0.548 119.244 119.800 -0.013 0.000 2.049 104 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 104 Q C 1.792 177.841 176.000 0.082 0.000 0.971 104 Q CA 1.026 56.849 55.803 0.034 0.000 0.833 104 Q CB -0.057 28.709 28.738 0.047 0.000 0.896 104 Q HN 0.296 nan 8.270 nan 0.000 0.434 105 Y N 0.582 120.772 120.300 -0.184 0.000 2.224 105 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 105 Y C 2.584 178.395 175.900 -0.148 0.000 1.146 105 Y CA 0.932 58.907 58.100 -0.210 0.000 1.182 105 Y CB -0.323 37.891 38.460 -0.409 0.000 0.983 105 Y HN 0.042 nan 8.280 nan 0.000 0.524 106 S N -0.451 115.269 115.700 0.033 0.000 2.348 106 S HA -0.212 4.258 4.470 -0.000 0.000 0.221 106 S C 2.115 176.718 174.600 0.004 0.000 1.033 106 S CA 1.451 59.664 58.200 0.021 0.000 1.010 106 S CB -0.207 63.008 63.200 0.024 0.000 0.891 106 S HN 0.364 nan 8.310 nan 0.000 0.442 107 R N 0.920 121.420 120.500 -0.000 0.000 2.096 107 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 107 R C 2.501 178.786 176.300 -0.025 0.000 1.127 107 R CA 1.421 57.515 56.100 -0.009 0.000 0.968 107 R CB -0.330 29.965 30.300 -0.008 0.000 0.861 107 R HN 0.216 nan 8.270 nan 0.000 0.440 108 S N -1.061 114.615 115.700 -0.040 0.000 2.447 108 S HA 0.010 4.480 4.470 -0.000 0.000 0.233 108 S C 1.199 175.751 174.600 -0.080 0.000 1.006 108 S CA 1.088 59.242 58.200 -0.077 0.000 0.957 108 S CB 0.305 63.425 63.200 -0.134 0.000 0.773 108 S HN 0.689 nan 8.310 nan 0.000 0.507 109 G N 0.832 109.597 108.800 -0.059 0.000 2.140 109 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.211 109 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.211 109 G C 0.060 174.930 174.900 -0.050 0.000 1.013 109 G CA -0.078 44.999 45.100 -0.039 0.000 0.705 109 G HN 0.377 nan 8.290 nan 0.000 0.508 110 V N 0.404 120.270 119.914 -0.079 0.000 2.763 110 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 110 V C 1.837 177.942 176.094 0.018 0.000 1.059 110 V CA 1.125 63.378 62.300 -0.078 0.000 1.138 110 V CB 1.200 32.922 31.823 -0.169 0.000 0.940 110 V HN 0.916 nan 8.190 nan 0.000 0.489 111 A N 3.996 126.836 122.820 0.033 0.000 1.903 111 A HA 0.592 4.912 4.320 -0.000 0.000 0.213 111 A C 0.991 178.654 177.584 0.131 0.000 1.185 111 A CA 1.173 53.250 52.037 0.067 0.000 0.628 111 A CB -0.009 19.015 19.000 0.040 0.000 0.830 111 A HN 1.290 nan 8.150 nan 0.000 0.446 112 A N -1.386 121.541 122.820 0.178 0.000 2.606 112 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 112 A C -0.848 176.969 177.584 0.389 0.000 1.082 112 A CA -0.444 51.736 52.037 0.240 0.000 0.685 112 A CB 0.614 19.680 19.000 0.111 0.000 1.284 112 A HN 1.136 nan 8.150 nan 0.000 0.408 113 F N -0.733 119.293 119.950 0.126 0.000 2.626 113 F HA 0.841 5.368 4.527 0.000 0.000 0.311 113 F C -0.635 175.256 175.800 0.151 0.000 1.088 113 F CA -0.993 57.085 58.000 0.129 0.000 0.949 113 F CB 1.316 40.445 39.000 0.215 0.000 1.322 113 F HN 0.846 nan 8.300 nan 0.000 0.461 114 H N 0.470 119.652 119.070 0.185 0.000 2.524 114 H HA 0.784 5.340 4.556 -0.000 0.000 0.353 114 H C -1.601 173.768 175.328 0.067 0.000 1.136 114 H CA -1.510 54.579 56.048 0.068 0.000 1.193 114 H CB 1.721 31.629 29.762 0.243 0.000 1.558 114 H HN 0.816 nan 8.280 nan 0.000 0.515 115 I N 3.308 123.974 120.570 0.159 0.000 2.436 115 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 115 I C 0.099 176.329 176.117 0.187 0.000 1.010 115 I CA -0.737 60.645 61.300 0.136 0.000 1.098 115 I CB 1.541 39.578 38.000 0.062 0.000 1.266 115 I HN 0.802 nan 8.210 nan 0.000 0.434 116 E N 4.838 125.113 120.200 0.124 0.000 2.446 116 E HA 0.318 4.668 4.350 -0.000 0.000 0.251 116 E C -0.921 175.696 176.600 0.028 0.000 1.087 116 E CA -0.581 55.827 56.400 0.012 0.000 0.937 116 E CB 1.254 30.880 29.700 -0.123 0.000 1.254 116 E HN 0.596 nan 8.360 nan 0.000 0.479 117 D N -0.803 119.446 120.400 -0.252 0.000 2.501 117 D HA 0.051 4.691 4.640 -0.000 0.000 0.224 117 D C -0.001 176.202 176.300 -0.162 0.000 1.202 117 D CA -0.313 53.491 54.000 -0.327 0.000 0.829 117 D CB 0.039 40.269 40.800 -0.951 0.000 1.023 117 D HN 0.297 nan 8.370 nan 0.000 0.499 118 Q N 0.635 120.368 119.800 -0.111 0.000 2.584 118 Q HA 0.218 4.558 4.340 -0.000 0.000 0.235 118 Q C 0.747 176.727 176.000 -0.034 0.000 1.079 118 Q CA -0.368 55.395 55.803 -0.066 0.000 0.977 118 Q CB 1.389 30.093 28.738 -0.058 0.000 1.293 118 Q HN 0.229 nan 8.270 nan 0.000 0.553 119 V N -0.697 119.204 119.914 -0.021 0.000 3.287 119 V HA -0.151 3.969 4.120 -0.000 0.000 0.306 119 V C 1.258 177.344 176.094 -0.013 0.000 1.103 119 V CA 0.220 62.514 62.300 -0.010 0.000 1.159 119 V CB 0.428 32.249 31.823 -0.004 0.000 1.036 119 V HN 0.953 nan 8.190 nan 0.000 0.487 120 Q N 1.448 121.244 119.800 -0.008 0.000 2.181 120 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 120 Q C 1.292 177.292 176.000 0.001 0.000 0.980 120 Q CA 1.814 57.610 55.803 -0.013 0.000 0.862 120 Q CB -0.390 28.349 28.738 0.002 0.000 0.905 120 Q HN 1.075 nan 8.270 nan 0.000 0.429 121 T N 0.418 114.977 114.554 0.008 0.000 4.313 121 T HA 0.252 4.602 4.350 -0.000 0.000 0.272 121 T C -0.354 174.353 174.700 0.012 0.000 1.298 121 T CA -0.606 61.503 62.100 0.016 0.000 1.124 121 T CB -0.227 68.650 68.868 0.015 0.000 1.352 121 T HN 0.199 nan 8.240 nan 0.000 1.013 122 K N 1.432 121.839 120.400 0.011 0.000 2.230 122 K HA 0.381 4.701 4.320 -0.000 0.000 0.253 122 K C 0.300 176.914 176.600 0.024 0.000 1.008 122 K CA -0.731 55.560 56.287 0.007 0.000 0.910 122 K CB 0.564 33.063 32.500 -0.002 0.000 0.994 122 K HN 0.669 nan 8.250 nan 0.000 0.495 123 R N -0.182 120.331 120.500 0.020 0.000 2.854 123 R HA 0.489 4.829 4.340 -0.000 0.000 0.271 123 R C -0.884 175.444 176.300 0.047 0.000 0.994 123 R CA -1.018 55.105 56.100 0.038 0.000 0.945 123 R CB 1.065 31.382 30.300 0.028 0.000 1.194 123 R HN 0.780 nan 8.270 nan 0.000 0.476 124 C N 2.425 121.776 119.300 0.085 0.000 2.334 124 C HA 0.064 4.524 4.460 -0.000 0.000 0.395 124 C C 2.000 177.035 174.990 0.074 0.000 1.507 124 C CA 0.969 60.057 59.018 0.117 0.000 1.494 124 C CB -0.770 27.079 27.740 0.182 0.000 2.509 124 C HN 0.985 nan 8.230 nan 0.000 0.599 125 G N 3.554 112.370 108.800 0.026 0.000 2.509 125 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 125 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 125 G C 1.309 176.127 174.900 -0.137 0.000 1.124 125 G CA 0.346 45.395 45.100 -0.085 0.000 0.776 125 G HN 0.973 nan 8.290 nan 0.000 0.547 126 H N -0.204 118.901 119.070 0.059 0.000 2.547 126 H HA 0.232 4.788 4.556 -0.000 0.000 0.266 126 H C 0.989 176.349 175.328 0.053 0.000 0.988 126 H CA 0.192 56.280 56.048 0.067 0.000 1.147 126 H CB 0.255 30.080 29.762 0.105 0.000 1.365 126 H HN 0.234 nan 8.280 nan 0.000 0.589 127 L N -0.356 120.929 121.223 0.103 0.000 2.492 127 L HA 0.605 4.945 4.340 -0.000 0.000 0.263 127 L C 0.567 177.454 176.870 0.027 0.000 1.062 127 L CA -0.994 53.886 54.840 0.067 0.000 0.817 127 L CB 0.791 42.886 42.059 0.060 0.000 1.441 127 L HN -0.042 nan 8.230 nan 0.000 0.493 128 A N -1.002 121.830 122.820 0.020 0.000 2.340 128 A HA 0.645 4.965 4.320 -0.000 0.000 0.331 128 A C 0.381 177.962 177.584 -0.005 0.000 1.140 128 A CA 0.139 52.179 52.037 0.004 0.000 0.801 128 A CB 1.255 20.260 19.000 0.009 0.000 1.234 128 A HN 1.038 nan 8.150 nan 0.000 0.469 129 G N 1.110 109.899 108.800 -0.018 0.000 2.255 129 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.239 129 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.239 129 G C -0.071 174.815 174.900 -0.025 0.000 1.083 129 G CA 0.235 45.322 45.100 -0.022 0.000 0.826 129 G HN 0.796 nan 8.290 nan 0.000 0.493 130 K N -0.243 120.136 120.400 -0.035 0.000 2.401 130 K HA 0.416 4.736 4.320 -0.000 0.000 0.278 130 K C 0.385 176.959 176.600 -0.043 0.000 1.018 130 K CA -0.126 56.137 56.287 -0.040 0.000 0.981 130 K CB 0.651 33.117 32.500 -0.055 0.000 0.933 130 K HN 0.164 nan 8.250 nan 0.000 0.477 131 I N 4.720 125.271 120.570 -0.032 0.000 2.465 131 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 131 I C 0.119 176.226 176.117 -0.016 0.000 1.014 131 I CA -0.622 60.665 61.300 -0.022 0.000 1.093 131 I CB 1.121 39.114 38.000 -0.013 0.000 1.267 131 I HN 0.500 nan 8.210 nan 0.000 0.431 132 L N 4.893 126.119 121.223 0.005 0.000 2.341 132 L HA 0.765 5.105 4.340 -0.000 0.000 0.267 132 L C -0.460 176.413 176.870 0.004 0.000 1.022 132 L CA -1.165 53.676 54.840 0.000 0.000 0.844 132 L CB 2.092 44.179 42.059 0.047 0.000 1.436 132 L HN 0.166 nan 8.230 nan 0.000 0.483 133 V N -0.689 119.215 119.914 -0.017 0.000 2.914 133 V HA 0.250 4.370 4.120 -0.000 0.000 0.314 133 V C -0.966 175.122 176.094 -0.011 0.000 1.084 133 V CA -0.947 61.352 62.300 -0.001 0.000 0.963 133 V CB 2.296 34.128 31.823 0.015 0.000 1.025 133 V HN 0.720 nan 8.190 nan 0.000 0.432 134 D N 1.474 121.875 120.400 0.001 0.000 2.370 134 D HA -0.014 4.626 4.640 -0.000 0.000 0.235 134 D C 1.229 177.534 176.300 0.008 0.000 1.228 134 D CA 0.140 54.133 54.000 -0.013 0.000 0.884 134 D CB 0.542 41.340 40.800 -0.003 0.000 1.201 134 D HN 0.569 nan 8.370 nan 0.000 0.456 135 T N 0.764 115.310 114.554 -0.013 0.000 2.635 135 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 135 T C 1.119 175.870 174.700 0.084 0.000 1.040 135 T CA 1.870 63.994 62.100 0.041 0.000 1.156 135 T CB -0.332 68.535 68.868 -0.001 0.000 0.863 135 T HN 0.415 nan 8.240 nan 0.000 0.430 136 D N 0.773 121.193 120.400 0.035 0.000 2.123 136 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 136 D C 2.362 178.681 176.300 0.032 0.000 0.992 136 D CA 1.330 55.343 54.000 0.022 0.000 0.833 136 D CB -0.647 40.156 40.800 0.004 0.000 0.954 136 D HN 0.394 nan 8.370 nan 0.000 0.455 137 T N -0.584 113.999 114.554 0.049 0.000 2.867 137 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 137 T C 1.732 176.486 174.700 0.089 0.000 1.057 137 T CA 0.837 62.968 62.100 0.051 0.000 1.136 137 T CB -0.401 68.495 68.868 0.048 0.000 0.874 137 T HN 0.247 nan 8.240 nan 0.000 0.466 138 Y N 1.985 122.271 120.300 -0.025 0.000 2.243 138 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 138 Y C 2.188 178.078 175.900 -0.017 0.000 1.124 138 Y CA 0.336 58.422 58.100 -0.024 0.000 1.159 138 Y CB -0.579 37.863 38.460 -0.029 0.000 1.008 138 Y HN -0.028 nan 8.280 nan 0.000 0.527 139 V N -0.009 119.840 119.914 -0.108 0.000 2.407 139 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 139 V C 2.301 178.297 176.094 -0.163 0.000 1.055 139 V CA 2.330 64.503 62.300 -0.213 0.000 1.049 139 V CB -1.222 30.551 31.823 -0.083 0.000 0.662 139 V HN 0.490 nan 8.190 nan 0.000 0.455 140 T N -0.137 114.367 114.554 -0.084 0.000 2.620 140 T HA -0.325 4.025 4.350 -0.000 0.000 0.267 140 T C 2.060 176.715 174.700 -0.076 0.000 1.044 140 T CA 2.246 64.311 62.100 -0.057 0.000 1.161 140 T CB -0.292 68.562 68.868 -0.024 0.000 0.862 140 T HN 0.458 nan 8.240 nan 0.000 0.438 141 R N 0.030 120.472 120.500 -0.098 0.000 2.073 141 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 141 R C 2.469 178.699 176.300 -0.117 0.000 1.134 141 R CA 1.175 57.224 56.100 -0.086 0.000 0.952 141 R CB -0.362 29.901 30.300 -0.063 0.000 0.850 141 R HN 0.331 nan 8.270 nan 0.000 0.433 142 I N 0.624 121.053 120.570 -0.234 0.000 2.252 142 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 142 I C 2.357 178.412 176.117 -0.103 0.000 1.102 142 I CA 1.278 62.459 61.300 -0.200 0.000 1.385 142 I CB -0.886 36.925 38.000 -0.314 0.000 1.064 142 I HN 0.083 nan 8.210 nan 0.000 0.414 143 R N 1.236 121.674 120.500 -0.102 0.000 2.080 143 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 143 R C 2.437 178.722 176.300 -0.024 0.000 1.137 143 R CA 1.947 58.015 56.100 -0.054 0.000 0.943 143 R CB -0.619 29.649 30.300 -0.054 0.000 0.846 143 R HN 0.355 nan 8.270 nan 0.000 0.431 144 A N 0.413 123.219 122.820 -0.023 0.000 1.870 144 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 144 A C 2.381 179.983 177.584 0.030 0.000 1.224 144 A CA 2.552 54.590 52.037 0.002 0.000 0.650 144 A CB -1.545 17.457 19.000 0.002 0.000 0.836 144 A HN 0.547 nan 8.150 nan 0.000 0.454 145 A N -0.397 122.454 122.820 0.051 0.000 1.859 145 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 145 A C 2.404 180.052 177.584 0.106 0.000 1.209 145 A CA 3.571 55.685 52.037 0.127 0.000 0.639 145 A CB -1.671 17.413 19.000 0.139 0.000 0.835 145 A HN 1.322 nan 8.150 nan 0.000 0.450 146 V N -2.379 117.568 119.914 0.055 0.000 2.392 146 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 146 V C 2.268 178.389 176.094 0.045 0.000 1.059 146 V CA 2.462 64.792 62.300 0.050 0.000 1.051 146 V CB -1.351 30.490 31.823 0.030 0.000 0.658 146 V HN 0.620 nan 8.190 nan 0.000 0.455 147 Q N 0.719 120.539 119.800 0.032 0.000 2.016 147 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 147 Q C 2.574 178.594 176.000 0.033 0.000 0.978 147 Q CA 1.938 57.757 55.803 0.026 0.000 0.833 147 Q CB -0.599 28.148 28.738 0.015 0.000 0.895 147 Q HN 0.716 nan 8.270 nan 0.000 0.427 148 A N 1.258 124.101 122.820 0.038 0.000 1.903 148 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 148 A C 2.032 179.644 177.584 0.048 0.000 1.191 148 A CA 1.825 53.885 52.037 0.038 0.000 0.638 148 A CB -0.691 18.332 19.000 0.039 0.000 0.823 148 A HN 0.254 nan 8.150 nan 0.000 0.451 149 R N -0.658 119.886 120.500 0.074 0.000 2.096 149 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 149 R C 2.442 178.776 176.300 0.057 0.000 1.139 149 R CA 2.175 58.325 56.100 0.083 0.000 0.952 149 R CB -0.301 30.070 30.300 0.118 0.000 0.854 149 R HN 0.768 nan 8.270 nan 0.000 0.436 150 Q N -0.779 119.050 119.800 0.048 0.000 2.083 150 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 150 Q C 2.173 178.190 176.000 0.028 0.000 0.969 150 Q CA 1.091 56.916 55.803 0.036 0.000 0.838 150 Q CB -0.069 28.687 28.738 0.031 0.000 0.900 150 Q HN 0.192 nan 8.270 nan 0.000 0.436 151 R N 1.022 121.537 120.500 0.025 0.000 2.139 151 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 151 R C 1.870 178.181 176.300 0.018 0.000 1.145 151 R CA 1.394 57.505 56.100 0.019 0.000 0.976 151 R CB -0.163 30.147 30.300 0.017 0.000 0.866 151 R HN 0.441 nan 8.270 nan 0.000 0.449 152 I N -4.182 116.401 120.570 0.023 0.000 3.904 152 I HA 0.413 4.583 4.170 -0.000 0.000 0.333 152 I C 0.877 177.007 176.117 0.022 0.000 1.361 152 I CA 0.419 61.731 61.300 0.020 0.000 1.116 152 I CB 0.615 38.627 38.000 0.019 0.000 1.028 152 I HN 0.191 nan 8.210 nan 0.000 0.398 153 G N 1.731 110.547 108.800 0.025 0.000 2.196 153 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.268 153 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.268 153 G C 0.478 175.397 174.900 0.032 0.000 0.975 153 G CA 0.639 45.755 45.100 0.026 0.000 0.648 153 G HN 0.735 nan 8.290 nan 0.000 0.538 154 S N -0.148 115.576 115.700 0.039 0.000 2.549 154 S HA 0.394 4.864 4.470 -0.000 0.000 0.283 154 S C 0.827 175.464 174.600 0.062 0.000 1.320 154 S CA 0.404 58.632 58.200 0.048 0.000 1.058 154 S CB 0.968 64.201 63.200 0.054 0.000 0.882 154 S HN 0.169 nan 8.310 nan 0.000 0.498 155 D N 3.349 123.786 120.400 0.061 0.000 2.349 155 D HA 0.206 4.846 4.640 -0.000 0.000 0.214 155 D C 0.785 177.136 176.300 0.084 0.000 1.063 155 D CA -0.101 53.937 54.000 0.062 0.000 0.847 155 D CB -0.022 40.806 40.800 0.047 0.000 0.933 155 D HN 0.635 nan 8.370 nan 0.000 0.513 156 I N 1.000 121.640 120.570 0.116 0.000 3.141 156 I HA -0.168 4.002 4.170 -0.000 0.000 0.295 156 I C -0.162 176.057 176.117 0.169 0.000 1.252 156 I CA 0.238 61.642 61.300 0.173 0.000 1.406 156 I CB 0.807 38.959 38.000 0.254 0.000 1.333 156 I HN -0.337 nan 8.210 nan 0.000 0.594 157 V N 7.387 127.397 119.914 0.160 0.000 2.370 157 V HA 0.200 4.320 4.120 -0.000 0.000 0.279 157 V C -0.198 175.871 176.094 -0.042 0.000 1.029 157 V CA -0.603 61.732 62.300 0.058 0.000 0.870 157 V CB 1.291 33.133 31.823 0.032 0.000 0.984 157 V HN 0.426 nan 8.190 nan 0.000 0.451 158 V N 6.532 126.382 119.914 -0.108 0.000 2.333 158 V HA 0.456 4.576 4.120 -0.000 0.000 0.274 158 V C -0.020 175.945 176.094 -0.215 0.000 1.028 158 V CA -0.342 61.781 62.300 -0.296 0.000 0.851 158 V CB 0.822 32.543 31.823 -0.170 0.000 1.000 158 V HN 0.653 nan 8.190 nan 0.000 0.456 159 I N 4.153 124.568 120.570 -0.258 0.000 2.312 159 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 159 I C 0.655 176.773 176.117 0.002 0.000 1.008 159 I CA -0.439 60.803 61.300 -0.096 0.000 1.226 159 I CB 1.522 39.542 38.000 0.034 0.000 1.371 159 I HN 0.645 nan 8.210 nan 0.000 0.468 160 A N 7.403 130.258 122.820 0.058 0.000 2.316 160 A HA 0.434 4.754 4.320 -0.000 0.000 0.311 160 A C 0.148 177.873 177.584 0.234 0.000 1.339 160 A CA -0.422 51.729 52.037 0.190 0.000 0.960 160 A CB 0.196 19.380 19.000 0.306 0.000 1.152 160 A HN 0.842 nan 8.150 nan 0.000 0.547 161 R N 1.467 122.055 120.500 0.146 0.000 2.532 161 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 161 R C -0.592 175.634 176.300 -0.122 0.000 1.032 161 R CA -0.032 55.985 56.100 -0.139 0.000 1.089 161 R CB 1.020 30.939 30.300 -0.636 0.000 1.098 161 R HN 0.539 nan 8.270 nan 0.000 0.526 162 T N 1.358 115.782 114.554 -0.217 0.000 2.949 162 T HA 0.194 4.543 4.350 -0.000 0.000 0.300 162 T C -0.792 173.770 174.700 -0.229 0.000 0.988 162 T CA -0.739 61.207 62.100 -0.256 0.000 0.993 162 T CB 0.940 69.708 68.868 -0.168 0.000 0.984 162 T HN 0.634 nan 8.240 nan 0.000 0.442 163 D N 2.965 123.219 120.400 -0.243 0.000 2.370 163 D HA 0.059 4.699 4.640 -0.000 0.000 0.230 163 D C 1.728 177.962 176.300 -0.109 0.000 1.143 163 D CA 0.184 54.075 54.000 -0.182 0.000 0.834 163 D CB 0.613 41.308 40.800 -0.176 0.000 0.944 163 D HN 0.652 nan 8.370 nan 0.000 0.504 164 S N -0.075 115.574 115.700 -0.084 0.000 2.406 164 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 164 S C 1.995 176.617 174.600 0.037 0.000 1.030 164 S CA -0.071 58.138 58.200 0.015 0.000 0.958 164 S CB -0.117 63.080 63.200 -0.006 0.000 0.811 164 S HN 0.156 nan 8.310 nan 0.000 0.489 165 L N 3.028 124.257 121.223 0.011 0.000 2.040 165 L HA -0.306 4.034 4.340 -0.000 0.000 0.228 165 L C 2.826 179.708 176.870 0.020 0.000 1.092 165 L CA 2.854 57.718 54.840 0.040 0.000 0.805 165 L CB -1.348 40.739 42.059 0.048 0.000 0.905 165 L HN 0.731 nan 8.230 nan 0.000 0.443 166 Q N -2.132 117.657 119.800 -0.018 0.000 2.119 166 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 166 Q C 1.391 177.354 176.000 -0.062 0.000 0.972 166 Q CA 2.106 57.891 55.803 -0.030 0.000 0.847 166 Q CB -0.676 28.038 28.738 -0.041 0.000 0.903 166 Q HN 0.649 nan 8.270 nan 0.000 0.433 167 T N -3.413 111.075 114.554 -0.110 0.000 3.060 167 T HA 0.168 4.518 4.350 -0.000 0.000 0.249 167 T C 0.305 174.714 174.700 -0.486 0.000 1.079 167 T CA 0.581 62.521 62.100 -0.267 0.000 1.013 167 T CB 0.068 68.743 68.868 -0.321 0.000 0.975 167 T HN 0.509 nan 8.240 nan 0.000 0.518 168 H N 0.021 119.078 119.070 -0.022 0.000 3.787 168 H HA 0.495 5.051 4.556 -0.000 0.000 0.262 168 H C 1.161 176.488 175.328 -0.002 0.000 1.181 168 H CA 0.024 56.061 56.048 -0.018 0.000 1.159 168 H CB 1.114 30.854 29.762 -0.036 0.000 1.563 168 H HN 0.549 nan 8.280 nan 0.000 0.699 169 G N 0.410 109.275 108.800 0.107 0.000 2.796 169 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.571 169 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.571 169 G C 0.184 175.163 174.900 0.132 0.000 1.370 169 G CA 0.076 45.242 45.100 0.110 0.000 0.856 169 G HN 0.248 nan 8.290 nan 0.000 0.538 170 Y N 0.631 120.952 120.300 0.036 0.000 2.128 170 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 170 Y C 2.850 178.770 175.900 0.034 0.000 1.154 170 Y CA 2.834 60.956 58.100 0.037 0.000 1.149 170 Y CB -0.017 38.464 38.460 0.035 0.000 0.976 170 Y HN 0.577 nan 8.280 nan 0.000 0.505 171 E N 0.128 120.287 120.200 -0.069 0.000 2.153 171 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 171 E C 2.077 178.573 176.600 -0.174 0.000 0.988 171 E CA 1.479 57.776 56.400 -0.172 0.000 0.811 171 E CB -0.189 29.495 29.700 -0.026 0.000 0.746 171 E HN 0.603 nan 8.360 nan 0.000 0.466 172 E N 0.400 120.540 120.200 -0.099 0.000 2.158 172 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 172 E C 1.943 178.473 176.600 -0.116 0.000 0.982 172 E CA 1.051 57.392 56.400 -0.098 0.000 0.823 172 E CB -0.058 29.604 29.700 -0.063 0.000 0.766 172 E HN -0.019 nan 8.360 nan 0.000 0.468 173 S N -0.236 115.396 115.700 -0.113 0.000 2.359 173 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 173 S C 2.022 176.546 174.600 -0.125 0.000 1.035 173 S CA 1.422 59.565 58.200 -0.096 0.000 1.018 173 S CB -0.501 62.665 63.200 -0.057 0.000 0.876 173 S HN 0.196 nan 8.310 nan 0.000 0.448 174 V N 2.322 122.076 119.914 -0.266 0.000 2.295 174 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 174 V C 2.735 178.761 176.094 -0.113 0.000 1.049 174 V CA 1.652 63.818 62.300 -0.225 0.000 1.024 174 V CB -1.450 30.146 31.823 -0.378 0.000 0.648 174 V HN 0.553 nan 8.190 nan 0.000 0.447 175 A N 0.065 122.810 122.820 -0.124 0.000 1.917 175 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 175 A C 2.387 179.943 177.584 -0.045 0.000 1.182 175 A CA 2.319 54.305 52.037 -0.086 0.000 0.633 175 A CB -0.536 18.410 19.000 -0.090 0.000 0.819 175 A HN 0.537 nan 8.150 nan 0.000 0.448 176 R N -0.904 119.580 120.500 -0.026 0.000 2.115 176 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 176 R C 2.021 178.412 176.300 0.152 0.000 1.100 176 R CA 1.185 57.319 56.100 0.057 0.000 0.980 176 R CB -0.340 29.953 30.300 -0.011 0.000 0.875 176 R HN 0.541 nan 8.270 nan 0.000 0.445 177 L N -0.216 121.078 121.223 0.120 0.000 2.034 177 L HA -0.055 4.285 4.340 -0.000 0.000 0.203 177 L C 2.448 179.300 176.870 -0.031 0.000 1.074 177 L CA 1.079 56.037 54.840 0.196 0.000 0.748 177 L CB -0.467 41.773 42.059 0.302 0.000 0.905 177 L HN 0.043 nan 8.230 nan 0.000 0.439 178 R N 0.260 120.708 120.500 -0.087 0.000 2.165 178 R HA -0.284 4.056 4.340 -0.000 0.000 0.254 178 R C 2.296 178.472 176.300 -0.206 0.000 1.153 178 R CA 1.811 57.795 56.100 -0.193 0.000 0.971 178 R CB -0.733 29.491 30.300 -0.126 0.000 0.878 178 R HN 0.462 nan 8.270 nan 0.000 0.449 179 A N 0.948 123.705 122.820 -0.106 0.000 1.832 179 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 179 A C 2.419 179.944 177.584 -0.098 0.000 1.200 179 A CA 1.661 53.649 52.037 -0.081 0.000 0.610 179 A CB -0.971 18.017 19.000 -0.019 0.000 0.842 179 A HN 0.414 nan 8.150 nan 0.000 0.444 180 A N -0.104 122.697 122.820 -0.032 0.000 1.940 180 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 180 A C 2.276 179.827 177.584 -0.056 0.000 1.190 180 A CA 2.412 54.428 52.037 -0.036 0.000 0.647 180 A CB -0.663 18.410 19.000 0.122 0.000 0.821 180 A HN 0.634 nan 8.150 nan 0.000 0.457 181 R N -0.477 119.843 120.500 -0.300 0.000 2.083 181 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 181 R C 1.521 177.600 176.300 -0.369 0.000 1.137 181 R CA 2.060 57.738 56.100 -0.703 0.000 0.951 181 R CB -0.547 28.705 30.300 -1.747 0.000 0.851 181 R HN 0.427 nan 8.270 nan 0.000 0.434 182 D N 0.384 120.604 120.400 -0.300 0.000 2.190 182 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 182 D C 1.426 177.657 176.300 -0.115 0.000 0.992 182 D CA 1.642 55.533 54.000 -0.181 0.000 0.854 182 D CB -0.173 40.540 40.800 -0.145 0.000 0.936 182 D HN 0.465 nan 8.370 nan 0.000 0.462 183 A N -0.713 122.045 122.820 -0.103 0.000 2.238 183 A HA 0.419 4.739 4.320 -0.000 0.000 0.208 183 A C 1.684 179.245 177.584 -0.039 0.000 1.177 183 A CA 1.021 53.015 52.037 -0.071 0.000 0.804 183 A CB -0.230 18.715 19.000 -0.090 0.000 0.823 183 A HN 0.263 nan 8.150 nan 0.000 0.482 184 G N -2.013 106.773 108.800 -0.023 0.000 2.131 184 G HA2 0.120 4.080 3.960 -0.000 0.000 0.223 184 G HA3 0.120 4.080 3.960 -0.000 0.000 0.223 184 G C 0.509 175.478 174.900 0.114 0.000 0.990 184 G CA 0.285 45.406 45.100 0.035 0.000 0.671 184 G HN 1.500 nan 8.290 nan 0.000 0.521 185 A N -0.319 122.612 122.820 0.186 0.000 2.387 185 A HA 0.538 4.858 4.320 -0.000 0.000 0.251 185 A C 1.245 179.073 177.584 0.406 0.000 1.113 185 A CA 1.129 53.324 52.037 0.264 0.000 0.794 185 A CB 0.318 19.516 19.000 0.330 0.000 1.069 185 A HN 0.245 nan 8.150 nan 0.000 0.506 186 D N -1.490 119.006 120.400 0.159 0.000 2.514 186 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 186 D C -0.163 175.864 176.300 -0.456 0.000 1.036 186 D CA 0.653 54.685 54.000 0.053 0.000 0.911 186 D CB 0.177 40.980 40.800 0.004 0.000 1.145 186 D HN 0.195 nan 8.370 nan 0.000 0.495 187 V N 0.965 120.540 119.914 -0.564 0.000 2.604 187 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 187 V C 0.356 175.863 176.094 -0.979 0.000 1.043 187 V CA -1.038 60.789 62.300 -0.788 0.000 0.888 187 V CB 1.913 33.512 31.823 -0.374 0.000 0.995 187 V HN 0.098 nan 8.190 nan 0.000 0.429 188 G N 2.652 110.785 108.800 -1.110 0.000 2.338 188 G HA2 0.562 4.522 3.960 -0.000 0.000 0.298 188 G HA3 0.562 4.522 3.960 -0.000 0.000 0.298 188 G C -1.012 173.851 174.900 -0.061 0.000 1.140 188 G CA -0.233 44.550 45.100 -0.529 0.000 0.860 188 G HN 0.663 nan 8.290 nan 0.000 0.470 189 F N 4.639 124.541 119.950 -0.079 0.000 2.564 189 F HA 0.375 4.902 4.527 -0.000 0.000 0.368 189 F C -0.207 175.571 175.800 -0.036 0.000 1.127 189 F CA -1.108 56.842 58.000 -0.083 0.000 1.170 189 F CB 0.897 39.811 39.000 -0.144 0.000 1.397 189 F HN 0.226 nan 8.300 nan 0.000 0.493 190 L N 5.827 127.284 121.223 0.390 0.000 2.334 190 L HA 0.228 4.568 4.340 -0.000 0.000 0.286 190 L C 0.185 177.200 176.870 0.242 0.000 1.108 190 L CA -0.276 54.711 54.840 0.245 0.000 0.875 190 L CB 0.281 42.474 42.059 0.225 0.000 1.246 190 L HN 0.612 nan 8.230 nan 0.000 0.439 191 E N 3.825 124.075 120.200 0.083 0.000 2.436 191 E HA 0.156 4.506 4.350 -0.000 0.000 0.262 191 E C 0.928 177.502 176.600 -0.043 0.000 1.063 191 E CA 0.772 57.173 56.400 0.002 0.000 0.944 191 E CB 0.663 30.196 29.700 -0.279 0.000 0.950 191 E HN 0.724 nan 8.360 nan 0.000 0.444 192 G N 4.236 112.963 108.800 -0.122 0.000 2.393 192 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.299 192 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.299 192 G C 0.153 175.060 174.900 0.011 0.000 0.990 192 G CA 0.471 45.471 45.100 -0.166 0.000 1.118 192 G HN 0.531 nan 8.290 nan 0.000 0.513 193 I N 0.083 120.697 120.570 0.073 0.000 2.752 193 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 193 I C 1.808 177.981 176.117 0.093 0.000 1.188 193 I CA 1.020 62.380 61.300 0.101 0.000 1.427 193 I CB 0.779 38.855 38.000 0.126 0.000 1.365 193 I HN 0.353 nan 8.210 nan 0.000 0.585 194 T N -0.388 114.212 114.554 0.077 0.000 3.044 194 T HA 0.225 4.575 4.350 -0.000 0.000 0.260 194 T C 0.289 175.021 174.700 0.054 0.000 1.019 194 T CA 0.093 62.233 62.100 0.066 0.000 0.921 194 T CB 0.117 69.016 68.868 0.051 0.000 1.053 194 T HN 0.707 nan 8.240 nan 0.000 0.533 195 S N -0.397 115.333 115.700 0.051 0.000 2.578 195 S HA 0.478 4.948 4.470 -0.000 0.000 0.272 195 S C 0.102 174.730 174.600 0.046 0.000 1.145 195 S CA -0.989 57.233 58.200 0.037 0.000 0.835 195 S CB 1.581 64.787 63.200 0.009 0.000 1.104 195 S HN 0.076 nan 8.310 nan 0.000 0.458 196 R N 0.485 121.010 120.500 0.043 0.000 2.092 196 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 196 R C 2.011 178.325 176.300 0.025 0.000 1.119 196 R CA 1.646 57.776 56.100 0.051 0.000 0.970 196 R CB -0.394 29.933 30.300 0.045 0.000 0.864 196 R HN 0.796 nan 8.270 nan 0.000 0.440 197 E N 1.184 121.382 120.200 -0.003 0.000 2.049 197 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 197 E C 1.847 178.403 176.600 -0.073 0.000 1.007 197 E CA 1.840 58.218 56.400 -0.037 0.000 0.809 197 E CB -0.158 29.514 29.700 -0.046 0.000 0.749 197 E HN 0.236 nan 8.360 nan 0.000 0.450 198 M N -0.499 119.051 119.600 -0.083 0.000 2.159 198 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 198 M C 2.034 178.312 176.300 -0.037 0.000 1.063 198 M CA 2.164 57.375 55.300 -0.149 0.000 1.110 198 M CB -0.135 32.410 32.600 -0.092 0.000 1.374 198 M HN 0.154 nan 8.290 nan 0.000 0.411 199 A N 0.440 123.299 122.820 0.065 0.000 1.854 199 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 199 A C 2.228 179.816 177.584 0.007 0.000 1.192 199 A CA 1.637 53.775 52.037 0.169 0.000 0.611 199 A CB -0.704 18.480 19.000 0.306 0.000 0.832 199 A HN 0.580 nan 8.150 nan 0.000 0.442 200 R N -1.066 119.424 120.500 -0.017 0.000 2.105 200 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 200 R C 2.488 178.750 176.300 -0.063 0.000 1.135 200 R CA 1.681 57.741 56.100 -0.068 0.000 0.967 200 R CB -0.215 30.061 30.300 -0.040 0.000 0.861 200 R HN 0.648 nan 8.270 nan 0.000 0.442 201 Q N 0.456 120.228 119.800 -0.046 0.000 1.985 201 Q HA -0.165 4.175 4.340 -0.000 0.000 0.207 201 Q C 1.963 178.003 176.000 0.066 0.000 0.996 201 Q CA 2.053 57.844 55.803 -0.021 0.000 0.851 201 Q CB -0.632 28.022 28.738 -0.140 0.000 0.921 201 Q HN 0.205 nan 8.270 nan 0.000 0.418 202 V N -0.007 119.980 119.914 0.121 0.000 2.427 202 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 202 V C 2.075 178.215 176.094 0.077 0.000 1.051 202 V CA 1.660 64.087 62.300 0.210 0.000 1.048 202 V CB -0.363 31.637 31.823 0.294 0.000 0.666 202 V HN 0.493 nan 8.190 nan 0.000 0.456 203 I N 0.220 120.740 120.570 -0.084 0.000 2.127 203 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 203 I C 2.603 178.686 176.117 -0.055 0.000 1.075 203 I CA 2.389 63.584 61.300 -0.175 0.000 1.334 203 I CB -0.539 37.221 38.000 -0.401 0.000 1.040 203 I HN 0.450 nan 8.210 nan 0.000 0.405 204 Q N 1.043 120.820 119.800 -0.038 0.000 2.119 204 Q HA -0.234 4.106 4.340 -0.000 0.000 0.201 204 Q C 1.669 177.690 176.000 0.034 0.000 0.972 204 Q CA 1.872 57.673 55.803 -0.002 0.000 0.847 204 Q CB -0.185 28.549 28.738 -0.007 0.000 0.903 204 Q HN 0.361 nan 8.270 nan 0.000 0.433 205 D N -0.090 120.352 120.400 0.069 0.000 2.144 205 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 205 D C 0.684 177.029 176.300 0.074 0.000 0.978 205 D CA 1.006 55.060 54.000 0.090 0.000 0.833 205 D CB 0.139 41.037 40.800 0.163 0.000 0.961 205 D HN 0.337 nan 8.370 nan 0.000 0.470 206 L N 0.456 121.741 121.223 0.103 0.000 2.848 206 L HA 0.360 4.700 4.340 -0.000 0.000 0.240 206 L C 0.356 177.309 176.870 0.139 0.000 1.232 206 L CA -0.632 54.292 54.840 0.141 0.000 1.031 206 L CB 0.141 42.367 42.059 0.278 0.000 1.338 206 L HN -0.156 nan 8.230 nan 0.000 0.509 207 A N 0.497 123.363 122.820 0.076 0.000 2.592 207 A HA 0.270 4.590 4.320 -0.000 0.000 0.250 207 A C 1.511 179.145 177.584 0.083 0.000 1.017 207 A CA 1.130 53.202 52.037 0.059 0.000 0.794 207 A CB -0.452 18.566 19.000 0.030 0.000 0.917 207 A HN 0.795 nan 8.150 nan 0.000 0.515 208 G N 0.907 109.764 108.800 0.096 0.000 2.194 208 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 208 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 208 G C -0.150 174.877 174.900 0.211 0.000 0.987 208 G CA 0.324 45.493 45.100 0.115 0.000 0.635 208 G HN 1.471 nan 8.290 nan 0.000 0.520 209 W N 2.967 124.272 121.300 0.008 0.000 2.318 209 W HA 0.677 5.337 4.660 -0.000 0.000 0.315 209 W C -2.283 174.252 176.519 0.027 0.000 1.033 209 W CA -3.046 54.309 57.345 0.017 0.000 1.275 209 W CB 1.074 30.545 29.460 0.018 0.000 1.250 209 W HN -0.014 nan 8.180 nan 0.000 0.421 210 P HA 0.081 nan 4.420 nan 0.000 0.266 210 P C -0.902 176.250 177.300 -0.247 0.000 1.193 210 P CA 0.513 63.536 63.100 -0.128 0.000 0.770 210 P CB 0.587 32.198 31.700 -0.148 0.000 0.836 211 L N 1.624 122.796 121.223 -0.085 0.000 2.424 211 L HA 0.573 4.913 4.340 -0.000 0.000 0.258 211 L C -0.697 176.203 176.870 0.051 0.000 0.995 211 L CA -0.814 54.019 54.840 -0.012 0.000 0.821 211 L CB 2.169 44.322 42.059 0.157 0.000 1.383 211 L HN 0.240 nan 8.230 nan 0.000 0.410 212 L N 2.456 123.613 121.223 -0.110 0.000 2.342 212 L HA 0.689 5.029 4.340 -0.000 0.000 0.271 212 L C -1.584 174.919 176.870 -0.611 0.000 1.008 212 L CA -0.808 53.793 54.840 -0.398 0.000 0.818 212 L CB 2.032 43.714 42.059 -0.629 0.000 1.296 212 L HN 0.533 nan 8.230 nan 0.000 0.427 213 L N 4.112 124.841 121.223 -0.823 0.000 2.316 213 L HA 0.472 4.812 4.340 -0.000 0.000 0.280 213 L C -0.889 175.554 176.870 -0.710 0.000 1.006 213 L CA -0.142 54.148 54.840 -0.916 0.000 0.836 213 L CB 1.066 42.340 42.059 -1.309 0.000 1.221 213 L HN 0.653 nan 8.230 nan 0.000 0.418 214 N N 4.967 123.342 118.700 -0.542 0.000 2.555 214 N HA 0.158 4.898 4.740 -0.000 0.000 0.244 214 N C -0.322 175.061 175.510 -0.213 0.000 1.114 214 N CA -0.273 52.536 53.050 -0.402 0.000 0.963 214 N CB 0.434 38.852 38.487 -0.115 0.000 1.276 214 N HN 0.624 nan 8.380 nan 0.000 0.510 215 M N 4.955 124.375 119.600 -0.300 0.000 3.237 215 M HA 0.211 4.691 4.480 -0.000 0.000 0.266 215 M C -1.389 174.923 176.300 0.021 0.000 1.456 215 M CA -0.556 54.693 55.300 -0.086 0.000 1.593 215 M CB -0.592 32.025 32.600 0.029 0.000 1.129 215 M HN 0.088 nan 8.290 nan 0.000 0.547 216 V N 3.976 123.873 119.914 -0.028 0.000 2.432 216 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 216 V C 0.398 176.371 176.094 -0.201 0.000 1.043 216 V CA -0.713 61.539 62.300 -0.080 0.000 0.925 216 V CB 1.041 32.720 31.823 -0.241 0.000 0.985 216 V HN 0.579 nan 8.190 nan 0.000 0.466 217 E N 3.909 123.983 120.200 -0.210 0.000 2.343 217 E HA 0.349 4.699 4.350 -0.000 0.000 0.269 217 E C -0.064 176.258 176.600 -0.462 0.000 1.047 217 E CA -0.475 55.647 56.400 -0.464 0.000 0.874 217 E CB 0.338 29.555 29.700 -0.805 0.000 1.033 217 E HN 0.823 nan 8.360 nan 0.000 0.409 218 H N -0.184 118.860 119.070 -0.044 0.000 2.903 218 H HA -0.161 4.395 4.556 -0.000 0.000 0.285 218 H C 0.348 175.648 175.328 -0.047 0.000 1.231 218 H CA 0.769 56.795 56.048 -0.037 0.000 1.135 218 H CB -1.901 27.837 29.762 -0.039 0.000 1.328 218 H HN 0.730 nan 8.280 nan 0.000 0.388 219 G N -0.626 108.169 108.800 -0.008 0.000 3.434 219 G HA2 0.547 4.507 3.960 -0.000 0.000 0.197 219 G HA3 0.547 4.507 3.960 -0.000 0.000 0.197 219 G C 1.093 176.135 174.900 0.236 0.000 1.559 219 G CA 0.148 45.301 45.100 0.089 0.000 0.852 219 G HN 0.385 nan 8.290 nan 0.000 0.682 220 A N -0.896 122.193 122.820 0.449 0.000 2.195 220 A HA 0.457 4.777 4.320 -0.000 0.000 0.210 220 A C 0.860 178.565 177.584 0.201 0.000 1.165 220 A CA 0.861 53.046 52.037 0.247 0.000 0.806 220 A CB -0.052 19.036 19.000 0.147 0.000 0.847 220 A HN 0.345 nan 8.150 nan 0.000 0.482 221 T N 2.826 117.526 114.554 0.243 0.000 2.779 221 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 221 T C -2.742 172.019 174.700 0.101 0.000 0.987 221 T CA -1.125 61.074 62.100 0.165 0.000 0.966 221 T CB 1.932 70.922 68.868 0.204 0.000 0.933 221 T HN 0.164 nan 8.240 nan 0.000 0.442 222 P HA 0.254 nan 4.420 nan 0.000 0.274 222 P C -0.514 176.826 177.300 0.066 0.000 1.246 222 P CA -0.559 62.586 63.100 0.075 0.000 0.795 222 P CB 0.555 32.295 31.700 0.067 0.000 1.006 223 S N 0.959 116.699 115.700 0.067 0.000 2.443 223 S HA 0.240 4.710 4.470 -0.000 0.000 0.284 223 S C 0.386 175.027 174.600 0.069 0.000 1.206 223 S CA -0.107 58.131 58.200 0.062 0.000 1.074 223 S CB -0.998 62.239 63.200 0.062 0.000 0.963 223 S HN 0.219 nan 8.310 nan 0.000 0.501 224 I N 3.486 124.104 120.570 0.081 0.000 2.390 224 I HA 0.216 4.386 4.170 -0.000 0.000 0.283 224 I C 0.612 176.812 176.117 0.137 0.000 1.016 224 I CA -0.433 60.923 61.300 0.094 0.000 1.151 224 I CB 1.497 39.549 38.000 0.087 0.000 1.293 224 I HN 0.552 nan 8.210 nan 0.000 0.458 225 S N 4.802 120.577 115.700 0.126 0.000 2.576 225 S HA 0.286 4.756 4.470 -0.000 0.000 0.272 225 S C 1.614 176.346 174.600 0.219 0.000 1.352 225 S CA 0.047 58.342 58.200 0.158 0.000 1.021 225 S CB 1.440 64.698 63.200 0.097 0.000 0.887 225 S HN 0.747 nan 8.310 nan 0.000 0.542 226 A N 2.927 125.940 122.820 0.322 0.000 1.954 226 A HA -0.137 4.183 4.320 -0.000 0.000 0.222 226 A C 2.429 180.137 177.584 0.207 0.000 1.199 226 A CA 2.675 54.956 52.037 0.407 0.000 0.657 226 A CB -1.794 17.485 19.000 0.465 0.000 0.823 226 A HN 1.526 nan 8.150 nan 0.000 0.463 227 A N -0.420 122.458 122.820 0.097 0.000 1.930 227 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 227 A C 1.864 179.416 177.584 -0.053 0.000 1.176 227 A CA 1.382 53.405 52.037 -0.025 0.000 0.632 227 A CB -0.432 18.569 19.000 0.002 0.000 0.819 227 A HN 0.701 nan 8.150 nan 0.000 0.445 228 E N 0.332 120.545 120.200 0.021 0.000 2.158 228 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 228 E C 2.128 178.769 176.600 0.068 0.000 0.982 228 E CA 0.692 57.111 56.400 0.031 0.000 0.823 228 E CB -0.338 29.397 29.700 0.058 0.000 0.766 228 E HN 0.538 nan 8.360 nan 0.000 0.468 229 A N 2.337 125.234 122.820 0.127 0.000 1.908 229 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 229 A C 2.166 179.848 177.584 0.163 0.000 1.181 229 A CA 1.772 53.978 52.037 0.282 0.000 0.627 229 A CB -0.452 18.728 19.000 0.300 0.000 0.818 229 A HN 0.107 nan 8.150 nan 0.000 0.445 230 K N -0.781 119.422 120.400 -0.328 0.000 2.217 230 K HA -0.095 4.224 4.320 -0.000 0.000 0.202 230 K C 1.909 178.331 176.600 -0.296 0.000 1.051 230 K CA 1.296 57.116 56.287 -0.778 0.000 0.952 230 K CB -0.068 31.584 32.500 -1.414 0.000 0.736 230 K HN 0.570 nan 8.250 nan 0.000 0.453 231 E N -0.025 120.077 120.200 -0.164 0.000 2.250 231 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 231 E C 1.765 178.329 176.600 -0.060 0.000 0.986 231 E CA 0.392 56.735 56.400 -0.095 0.000 0.849 231 E CB 0.183 29.842 29.700 -0.068 0.000 0.797 231 E HN 0.368 nan 8.360 nan 0.000 0.482 232 M N -0.987 118.595 119.600 -0.029 0.000 2.476 232 M HA 0.003 4.483 4.480 -0.000 0.000 0.262 232 M C 1.307 177.512 176.300 -0.158 0.000 1.079 232 M CA 1.245 56.504 55.300 -0.069 0.000 1.104 232 M CB 0.448 33.035 32.600 -0.022 0.000 1.409 232 M HN 0.247 nan 8.290 nan 0.000 0.467 233 G N 0.050 108.783 108.800 -0.112 0.000 2.168 233 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.197 233 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.197 233 G C -0.018 174.833 174.900 -0.082 0.000 0.997 233 G CA -0.752 44.282 45.100 -0.111 0.000 0.658 233 G HN 0.335 nan 8.290 nan 0.000 0.513 234 F N 0.398 120.386 119.950 0.064 0.000 2.490 234 F HA 0.460 4.987 4.527 -0.000 0.000 0.336 234 F C 1.972 177.913 175.800 0.234 0.000 1.178 234 F CA -0.044 58.023 58.000 0.112 0.000 1.301 234 F CB 0.594 39.667 39.000 0.121 0.000 1.175 234 F HN -0.120 nan 8.300 nan 0.000 0.593 235 R N 1.260 121.975 120.500 0.358 0.000 2.344 235 R HA 0.380 4.720 4.340 -0.000 0.000 0.209 235 R C -0.437 175.814 176.300 -0.081 0.000 0.886 235 R CA 0.304 56.534 56.100 0.218 0.000 1.040 235 R CB 0.445 30.793 30.300 0.079 0.000 1.114 235 R HN 0.498 nan 8.270 nan 0.000 0.547 236 I N 0.937 121.394 120.570 -0.189 0.000 2.656 236 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 236 I C -1.075 174.717 176.117 -0.541 0.000 1.144 236 I CA -0.766 60.256 61.300 -0.462 0.000 1.038 236 I CB 3.182 40.961 38.000 -0.368 0.000 1.244 236 I HN -0.157 nan 8.210 nan 0.000 0.420 237 I N 7.437 127.595 120.570 -0.687 0.000 2.498 237 I HA 0.601 4.771 4.170 -0.000 0.000 0.290 237 I C -1.139 174.447 176.117 -0.885 0.000 1.032 237 I CA -0.650 60.225 61.300 -0.707 0.000 1.073 237 I CB 1.537 39.235 38.000 -0.504 0.000 1.251 237 I HN 0.576 nan 8.210 nan 0.000 0.426 238 I N 3.410 123.383 120.570 -0.994 0.000 2.693 238 I HA 0.579 4.749 4.170 -0.000 0.000 0.303 238 I C -1.673 173.828 176.117 -1.028 0.000 1.025 238 I CA -0.528 60.181 61.300 -0.984 0.000 1.086 238 I CB 2.128 39.534 38.000 -0.990 0.000 1.268 238 I HN 0.494 nan 8.210 nan 0.000 0.440 239 F N 3.103 122.877 119.950 -0.292 0.000 2.809 239 F HA 0.419 4.946 4.527 -0.000 0.000 0.369 239 F C -2.051 173.663 175.800 -0.144 0.000 1.225 239 F CA -1.378 56.508 58.000 -0.190 0.000 1.201 239 F CB 1.192 40.103 39.000 -0.147 0.000 1.527 239 F HN 0.310 nan 8.300 nan 0.000 0.565 240 P HA -0.172 nan 4.420 nan 0.000 0.217 240 P C 0.947 178.072 177.300 -0.292 0.000 1.148 240 P CA 1.666 64.650 63.100 -0.192 0.000 0.828 240 P CB 0.023 31.421 31.700 -0.505 0.000 0.783 241 F N -2.022 118.009 119.950 0.135 0.000 2.678 241 F HA 0.409 4.936 4.527 -0.000 0.000 0.305 241 F C 2.135 177.984 175.800 0.081 0.000 1.090 241 F CA -0.183 57.871 58.000 0.090 0.000 1.272 241 F CB -1.270 37.750 39.000 0.034 0.000 1.060 241 F HN -0.163 nan 8.300 nan 0.000 0.576 242 A N 0.903 123.841 122.820 0.197 0.000 1.968 242 A HA -0.348 3.972 4.320 -0.000 0.000 0.227 242 A C 2.382 180.038 177.584 0.120 0.000 1.381 242 A CA 2.910 55.009 52.037 0.103 0.000 0.697 242 A CB -1.137 17.897 19.000 0.056 0.000 0.836 242 A HN 0.381 nan 8.150 nan 0.000 0.497 243 A N -1.922 121.007 122.820 0.181 0.000 1.993 243 A HA 0.413 4.733 4.320 -0.000 0.000 0.207 243 A C 2.094 179.855 177.584 0.296 0.000 1.224 243 A CA 0.863 53.029 52.037 0.216 0.000 0.749 243 A CB -0.389 18.738 19.000 0.212 0.000 0.884 243 A HN 0.772 nan 8.150 nan 0.000 0.467 244 L N -0.262 121.162 121.223 0.336 0.000 2.109 244 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 244 L C 2.315 179.253 176.870 0.113 0.000 1.086 244 L CA 1.585 56.549 54.840 0.207 0.000 0.760 244 L CB -0.536 41.539 42.059 0.027 0.000 0.910 244 L HN 0.343 nan 8.230 nan 0.000 0.437 245 G N 0.541 109.415 108.800 0.125 0.000 2.491 245 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 245 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 245 G C -0.658 174.267 174.900 0.040 0.000 1.180 245 G CA 1.043 46.164 45.100 0.035 0.000 0.774 245 G HN 0.392 nan 8.290 nan 0.000 0.562 246 P HA 0.028 nan 4.420 nan 0.000 0.220 246 P C 2.074 179.414 177.300 0.067 0.000 1.148 246 P CA 1.644 64.780 63.100 0.060 0.000 0.803 246 P CB -0.053 31.688 31.700 0.069 0.000 0.782 247 A N -0.603 122.276 122.820 0.097 0.000 1.855 247 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 247 A C 2.304 179.924 177.584 0.060 0.000 1.191 247 A CA 1.723 53.824 52.037 0.106 0.000 0.613 247 A CB -1.617 17.491 19.000 0.180 0.000 0.829 247 A HN -0.005 nan 8.150 nan 0.000 0.442 248 V N 0.063 119.999 119.914 0.036 0.000 2.295 248 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 248 V C 3.073 179.172 176.094 0.007 0.000 1.049 248 V CA 2.044 64.349 62.300 0.008 0.000 1.024 248 V CB -1.307 30.503 31.823 -0.021 0.000 0.648 248 V HN 0.617 nan 8.190 nan 0.000 0.447 249 A N -0.247 122.578 122.820 0.009 0.000 1.940 249 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 249 A C 2.349 179.939 177.584 0.010 0.000 1.176 249 A CA 2.252 54.292 52.037 0.006 0.000 0.631 249 A CB -0.630 18.375 19.000 0.009 0.000 0.814 249 A HN 0.586 nan 8.150 nan 0.000 0.446 250 A N -0.920 121.912 122.820 0.019 0.000 1.903 250 A HA 0.110 4.430 4.320 -0.000 0.000 0.213 250 A C 2.215 179.809 177.584 0.016 0.000 1.185 250 A CA 1.323 53.371 52.037 0.019 0.000 0.628 250 A CB -0.422 18.593 19.000 0.025 0.000 0.830 250 A HN 0.481 nan 8.150 nan 0.000 0.446 251 M N -1.094 118.518 119.600 0.021 0.000 2.175 251 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 251 M C 2.381 178.688 176.300 0.011 0.000 1.063 251 M CA 1.259 56.570 55.300 0.018 0.000 1.119 251 M CB -0.370 32.246 32.600 0.025 0.000 1.377 251 M HN 0.400 nan 8.290 nan 0.000 0.415 252 R N 0.986 121.491 120.500 0.008 0.000 2.097 252 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 252 R C 2.002 178.304 176.300 0.002 0.000 1.135 252 R CA 2.228 58.330 56.100 0.002 0.000 0.934 252 R CB -0.520 29.779 30.300 -0.002 0.000 0.846 252 R HN 0.478 nan 8.270 nan 0.000 0.431 253 E N -0.399 119.803 120.200 0.003 0.000 2.058 253 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 253 E C 1.742 178.343 176.600 0.002 0.000 0.997 253 E CA 1.441 57.842 56.400 0.002 0.000 0.801 253 E CB -0.119 29.583 29.700 0.003 0.000 0.746 253 E HN 0.463 nan 8.360 nan 0.000 0.450 254 A N 0.786 123.608 122.820 0.004 0.000 1.930 254 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 254 A C 2.164 179.749 177.584 0.003 0.000 1.175 254 A CA 1.365 53.404 52.037 0.003 0.000 0.627 254 A CB -0.310 18.693 19.000 0.004 0.000 0.815 254 A HN 0.275 nan 8.150 nan 0.000 0.443 255 M N 0.046 119.648 119.600 0.004 0.000 2.132 255 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 255 M C 1.934 178.235 176.300 0.002 0.000 1.065 255 M CA 1.193 56.495 55.300 0.003 0.000 1.122 255 M CB -1.346 31.256 32.600 0.005 0.000 1.365 255 M HN 0.472 nan 8.290 nan 0.000 0.411 256 E N 0.687 120.887 120.200 0.001 0.000 2.049 256 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 256 E C 1.944 178.545 176.600 0.000 0.000 1.007 256 E CA 1.373 57.773 56.400 0.000 0.000 0.809 256 E CB -0.685 29.014 29.700 -0.001 0.000 0.749 256 E HN 0.548 nan 8.360 nan 0.000 0.450 257 K N 0.781 121.181 120.400 0.000 0.000 2.009 257 K HA -0.186 4.133 4.320 -0.000 0.000 0.210 257 K C 2.343 178.943 176.600 0.000 0.000 1.049 257 K CA 1.136 57.423 56.287 -0.000 0.000 0.929 257 K CB -0.242 32.258 32.500 -0.000 0.000 0.714 257 K HN 0.034 nan 8.250 nan 0.000 0.440 258 L N 2.060 123.283 121.223 0.000 0.000 1.978 258 L HA -0.254 4.086 4.340 -0.000 0.000 0.218 258 L C 2.181 179.052 176.870 0.001 0.000 1.075 258 L CA 1.989 56.830 54.840 0.001 0.000 0.767 258 L CB -0.906 41.154 42.059 0.001 0.000 0.890 258 L HN 0.136 nan 8.230 nan 0.000 0.434 259 K N 0.283 120.684 120.400 0.001 0.000 2.015 259 K HA -0.218 4.102 4.320 -0.000 0.000 0.220 259 K C 2.289 178.890 176.600 0.001 0.000 1.055 259 K CA 2.183 58.470 56.287 0.001 0.000 0.951 259 K CB -0.538 31.962 32.500 0.001 0.000 0.725 259 K HN 0.438 nan 8.250 nan 0.000 0.449 260 R N 0.240 120.740 120.500 0.000 0.000 2.120 260 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 260 R C 1.427 177.727 176.300 -0.000 0.000 1.123 260 R CA 1.471 57.570 56.100 -0.000 0.000 0.975 260 R CB -0.096 30.204 30.300 -0.000 0.000 0.866 260 R HN 0.304 nan 8.270 nan 0.000 0.446 261 D N -1.611 118.789 120.400 -0.000 0.000 2.388 261 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 261 D C 1.153 177.453 176.300 -0.000 0.000 1.035 261 D CA 0.899 54.899 54.000 -0.000 0.000 0.875 261 D CB 0.668 41.468 40.800 -0.001 0.000 0.984 261 D HN 0.340 nan 8.370 nan 0.000 0.508 262 G N 1.396 110.196 108.800 0.000 0.000 2.136 262 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 262 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 262 G C 0.236 175.136 174.900 0.000 0.000 0.989 262 G CA 0.298 45.398 45.100 0.000 0.000 0.682 262 G HN 0.405 nan 8.290 nan 0.000 0.522 263 I N -0.489 120.081 120.570 -0.000 0.000 2.743 263 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 263 I C -1.827 174.289 176.117 -0.002 0.000 1.596 263 I CA -1.517 59.782 61.300 -0.001 0.000 1.066 263 I CB 1.624 39.623 38.000 -0.002 0.000 1.473 263 I HN -0.087 nan 8.210 nan 0.000 0.428 264 P HA -0.021 nan 4.420 nan 0.000 0.217 264 P C 0.873 178.170 177.300 -0.004 0.000 1.150 264 P CA 1.782 64.880 63.100 -0.003 0.000 0.832 264 P CB 0.130 31.828 31.700 -0.005 0.000 0.787 265 G N 0.058 108.855 108.800 -0.005 0.000 2.350 265 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.298 265 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.298 265 G C -0.364 174.533 174.900 -0.007 0.000 1.037 265 G CA -0.293 44.804 45.100 -0.005 0.000 1.074 265 G HN 0.210 nan 8.290 nan 0.000 0.511 266 L N 1.338 122.556 121.223 -0.009 0.000 2.399 266 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 266 L C 1.067 177.929 176.870 -0.013 0.000 1.114 266 L CA -0.813 54.020 54.840 -0.011 0.000 0.804 266 L CB 0.817 42.867 42.059 -0.015 0.000 1.146 266 L HN 0.501 nan 8.230 nan 0.000 0.451 267 D N 1.538 121.931 120.400 -0.012 0.000 2.384 267 D HA 0.011 4.651 4.640 -0.000 0.000 0.244 267 D C 0.552 176.842 176.300 -0.015 0.000 1.251 267 D CA -0.323 53.670 54.000 -0.012 0.000 0.961 267 D CB 0.893 41.688 40.800 -0.009 0.000 1.116 267 D HN 0.420 nan 8.370 nan 0.000 0.484 268 K N -0.265 120.126 120.400 -0.014 0.000 2.074 268 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 268 K C 1.768 178.356 176.600 -0.020 0.000 1.048 268 K CA 1.588 57.865 56.287 -0.015 0.000 0.926 268 K CB -0.010 32.483 32.500 -0.011 0.000 0.713 268 K HN 0.494 nan 8.250 nan 0.000 0.444 269 E N 0.088 120.276 120.200 -0.019 0.000 2.478 269 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 269 E C 0.294 176.875 176.600 -0.032 0.000 1.046 269 E CA 0.440 56.827 56.400 -0.022 0.000 0.870 269 E CB 0.009 29.700 29.700 -0.016 0.000 0.818 269 E HN 0.355 nan 8.360 nan 0.000 0.527 270 M N 2.215 121.795 119.600 -0.034 0.000 2.923 270 M HA 0.060 4.540 4.480 -0.000 0.000 0.311 270 M C -0.057 176.204 176.300 -0.066 0.000 1.376 270 M CA 0.037 55.309 55.300 -0.046 0.000 1.468 270 M CB 0.283 32.862 32.600 -0.036 0.000 1.151 270 M HN -0.069 nan 8.290 nan 0.000 0.517 271 T N -1.772 112.728 114.554 -0.090 0.000 2.927 271 T HA 0.580 4.930 4.350 -0.000 0.000 0.286 271 T C -2.342 172.219 174.700 -0.232 0.000 1.040 271 T CA -1.777 60.246 62.100 -0.127 0.000 1.010 271 T CB 1.352 70.158 68.868 -0.103 0.000 1.177 271 T HN 0.101 nan 8.240 nan 0.000 0.546 272 P HA 0.021 nan 4.420 nan 0.000 0.222 272 P C 1.589 178.325 177.300 -0.939 0.000 1.153 272 P CA 0.578 63.223 63.100 -0.758 0.000 0.798 272 P CB 0.064 31.359 31.700 -0.676 0.000 0.796 273 Q N -0.300 119.279 119.800 -0.368 0.000 2.029 273 Q HA -0.209 4.131 4.340 -0.000 0.000 0.209 273 Q C 2.088 178.012 176.000 -0.127 0.000 0.999 273 Q CA 1.642 57.371 55.803 -0.123 0.000 0.857 273 Q CB -1.387 27.327 28.738 -0.040 0.000 0.926 273 Q HN 0.226 nan 8.270 nan 0.000 0.415 274 M N -0.479 119.034 119.600 -0.145 0.000 2.279 274 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 274 M C 1.761 178.001 176.300 -0.100 0.000 1.062 274 M CA 1.373 56.619 55.300 -0.089 0.000 1.099 274 M CB -0.393 32.162 32.600 -0.074 0.000 1.394 274 M HN 0.318 nan 8.290 nan 0.000 0.426 275 L N 0.679 121.771 121.223 -0.217 0.000 2.007 275 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 275 L C 2.089 178.976 176.870 0.028 0.000 1.073 275 L CA 1.834 56.582 54.840 -0.153 0.000 0.744 275 L CB -1.078 40.812 42.059 -0.281 0.000 0.898 275 L HN 0.308 nan 8.230 nan 0.000 0.435 276 F N 0.595 120.542 119.950 -0.005 0.000 2.063 276 F HA -0.359 4.168 4.527 0.000 0.000 0.298 276 F C 2.648 178.444 175.800 -0.006 0.000 1.109 276 F CA 1.342 59.339 58.000 -0.006 0.000 1.212 276 F CB -0.589 38.409 39.000 -0.004 0.000 0.973 276 F HN 0.189 nan 8.300 nan 0.000 0.480 277 R N 0.969 121.572 120.500 0.172 0.000 2.082 277 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 277 R C 1.935 178.273 176.300 0.063 0.000 1.136 277 R CA 1.901 58.056 56.100 0.091 0.000 0.935 277 R CB -1.740 28.594 30.300 0.057 0.000 0.842 277 R HN 0.221 nan 8.270 nan 0.000 0.430 278 V N 1.445 121.387 119.914 0.046 0.000 2.511 278 V HA -0.263 3.857 4.120 -0.000 0.000 0.257 278 V C 1.874 177.991 176.094 0.038 0.000 1.088 278 V CA 1.500 63.819 62.300 0.031 0.000 1.098 278 V CB -0.742 31.091 31.823 0.016 0.000 0.674 278 V HN 0.485 nan 8.190 nan 0.000 0.470 279 C N 0.794 120.133 119.300 0.066 0.000 2.563 279 C HA 0.625 5.085 4.460 -0.000 0.000 0.307 279 C C 1.692 176.705 174.990 0.038 0.000 1.371 279 C CA -0.169 58.881 59.018 0.053 0.000 1.772 279 C CB -1.103 26.683 27.740 0.077 0.000 2.283 279 C HN 0.851 nan 8.230 nan 0.000 0.570 280 G N 1.407 110.228 108.800 0.035 0.000 2.160 280 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 280 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 280 G C 0.704 175.614 174.900 0.018 0.000 1.022 280 G CA 0.476 45.587 45.100 0.020 0.000 0.741 280 G HN 0.475 nan 8.290 nan 0.000 0.508 281 L N 0.445 121.692 121.223 0.039 0.000 1.991 281 L HA -0.108 4.232 4.340 -0.000 0.000 0.221 281 L C 2.270 179.146 176.870 0.010 0.000 1.079 281 L CA 3.093 57.948 54.840 0.025 0.000 0.778 281 L CB -0.336 41.768 42.059 0.076 0.000 0.893 281 L HN 0.382 nan 8.230 nan 0.000 0.437 282 D N -1.184 119.228 120.400 0.020 0.000 2.269 282 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 282 D C 1.956 178.258 176.300 0.004 0.000 0.963 282 D CA 1.117 55.125 54.000 0.013 0.000 0.864 282 D CB 0.212 41.023 40.800 0.018 0.000 0.936 282 D HN 0.562 nan 8.370 nan 0.000 0.505 283 E N 0.553 120.754 120.200 0.002 0.000 2.047 283 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 283 E C 2.334 178.927 176.600 -0.011 0.000 0.987 283 E CA 1.374 57.771 56.400 -0.004 0.000 0.799 283 E CB 0.096 29.793 29.700 -0.005 0.000 0.752 283 E HN 0.163 nan 8.360 nan 0.000 0.449 284 S N 0.264 115.955 115.700 -0.015 0.000 2.387 284 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 284 S C 2.041 176.626 174.600 -0.026 0.000 1.026 284 S CA 0.788 58.973 58.200 -0.024 0.000 0.972 284 S CB -0.199 62.982 63.200 -0.031 0.000 0.814 284 S HN 0.084 nan 8.310 nan 0.000 0.477 285 M N 1.385 120.972 119.600 -0.022 0.000 2.279 285 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 285 M C 2.289 178.581 176.300 -0.013 0.000 1.062 285 M CA 1.208 56.497 55.300 -0.019 0.000 1.099 285 M CB -0.250 32.341 32.600 -0.014 0.000 1.394 285 M HN 0.311 nan 8.290 nan 0.000 0.426 286 K N -0.142 120.251 120.400 -0.011 0.000 2.026 286 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 286 K C 1.635 178.222 176.600 -0.022 0.000 1.048 286 K CA 1.365 57.645 56.287 -0.013 0.000 0.929 286 K CB -0.082 32.412 32.500 -0.010 0.000 0.713 286 K HN 0.117 nan 8.250 nan 0.000 0.439 287 V N 1.507 121.408 119.914 -0.023 0.000 2.231 287 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 287 V C 1.939 178.015 176.094 -0.029 0.000 1.054 287 V CA 2.419 64.703 62.300 -0.027 0.000 1.015 287 V CB -0.635 31.172 31.823 -0.026 0.000 0.638 287 V HN 0.507 nan 8.190 nan 0.000 0.444 288 D N -0.063 120.321 120.400 -0.027 0.000 2.137 288 D HA -0.220 4.420 4.640 -0.000 0.000 0.189 288 D C 2.108 178.394 176.300 -0.023 0.000 0.998 288 D CA 1.964 55.948 54.000 -0.025 0.000 0.839 288 D CB -0.303 40.482 40.800 -0.025 0.000 0.962 288 D HN 0.386 nan 8.370 nan 0.000 0.446 289 A N -0.297 122.512 122.820 -0.018 0.000 1.978 289 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 289 A C 2.169 179.729 177.584 -0.040 0.000 1.170 289 A CA 1.748 53.778 52.037 -0.013 0.000 0.636 289 A CB -0.670 18.332 19.000 0.005 0.000 0.810 289 A HN 0.386 nan 8.150 nan 0.000 0.448 290 Q N -0.866 118.902 119.800 -0.053 0.000 2.046 290 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 290 Q C 2.499 178.455 176.000 -0.072 0.000 0.975 290 Q CA 1.357 57.112 55.803 -0.080 0.000 0.836 290 Q CB -0.371 28.328 28.738 -0.065 0.000 0.896 290 Q HN 0.683 nan 8.270 nan 0.000 0.428 291 A N 0.649 123.439 122.820 -0.050 0.000 1.908 291 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 291 A C 2.207 179.768 177.584 -0.039 0.000 1.181 291 A CA 1.745 53.757 52.037 -0.042 0.000 0.627 291 A CB -1.147 17.834 19.000 -0.032 0.000 0.818 291 A HN 0.509 nan 8.150 nan 0.000 0.445 292 G N -2.156 106.624 108.800 -0.033 0.000 2.598 292 G HA2 0.294 4.254 3.960 -0.000 0.000 0.215 292 G HA3 0.294 4.254 3.960 -0.000 0.000 0.215 292 G C 1.258 176.143 174.900 -0.024 0.000 1.131 292 G CA 0.846 45.934 45.100 -0.020 0.000 0.785 292 G HN 1.746 nan 8.290 nan 0.000 0.539 293 G N -1.310 107.453 108.800 -0.062 0.000 2.175 293 G HA2 0.043 4.003 3.960 -0.000 0.000 0.244 293 G HA3 0.043 4.003 3.960 -0.000 0.000 0.244 293 G C 0.863 175.661 174.900 -0.169 0.000 0.982 293 G CA 0.511 45.545 45.100 -0.109 0.000 0.641 293 G HN 1.296 nan 8.290 nan 0.000 0.527 294 A N -0.022 122.755 122.820 -0.071 0.000 2.579 294 A HA 0.825 5.145 4.320 -0.000 0.000 0.273 294 A C 1.962 179.544 177.584 -0.003 0.000 1.363 294 A CA 1.185 53.266 52.037 0.073 0.000 0.953 294 A CB -0.511 18.558 19.000 0.114 0.000 1.034 294 A HN 1.723 nan 8.150 nan 0.000 0.536 295 A N -0.015 122.592 122.820 -0.355 0.000 1.881 295 A HA 0.274 4.594 4.320 -0.000 0.000 0.208 295 A C 1.100 178.595 177.584 -0.149 0.000 1.264 295 A CA 1.737 53.599 52.037 -0.291 0.000 0.629 295 A CB -0.747 18.040 19.000 -0.355 0.000 0.906 295 A HN 1.186 nan 8.150 nan 0.000 0.476 296 F N -0.964 118.984 119.950 -0.003 0.000 2.666 296 F HA -0.285 4.242 4.527 -0.000 0.000 0.458 296 F C 1.338 177.137 175.800 -0.002 0.000 0.561 296 F CA 0.965 58.964 58.000 -0.002 0.000 1.129 296 F CB -1.623 37.376 39.000 -0.002 0.000 1.751 296 F HN 0.558 nan 8.300 nan 0.000 0.275 297 D N 0.933 121.392 120.400 0.097 0.000 2.317 297 D HA 0.115 4.755 4.640 -0.000 0.000 0.211 297 D C 2.025 178.347 176.300 0.037 0.000 0.966 297 D CA 1.237 55.274 54.000 0.062 0.000 0.876 297 D CB -0.159 40.663 40.800 0.036 0.000 0.927 297 D HN 0.691 nan 8.370 nan 0.000 0.519 298 G N 0.508 109.318 108.800 0.018 0.000 2.168 298 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 298 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 298 G C 1.149 176.047 174.900 -0.002 0.000 0.977 298 G CA 0.613 45.717 45.100 0.007 0.000 0.659 298 G HN 1.354 nan 8.290 nan 0.000 0.533 299 G N -2.403 106.394 108.800 -0.005 0.000 2.147 299 G HA2 0.020 3.980 3.960 -0.000 0.000 0.244 299 G HA3 0.020 3.980 3.960 -0.000 0.000 0.244 299 G C 0.477 175.379 174.900 0.002 0.000 1.005 299 G CA 0.706 45.803 45.100 -0.005 0.000 0.713 299 G HN 1.579 nan 8.290 nan 0.000 0.515 300 V N 0.098 120.016 119.914 0.008 0.000 3.369 300 V HA 0.677 4.797 4.120 -0.000 0.000 0.309 300 V C 0.939 177.038 176.094 0.009 0.000 1.069 300 V CA 0.932 63.238 62.300 0.010 0.000 1.042 300 V CB 1.420 33.252 31.823 0.015 0.000 1.192 300 V HN 1.440 nan 8.190 nan 0.000 0.447 301 D N 0.000 120.405 120.400 0.009 0.000 6.856 301 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 301 D CA 0.000 54.005 54.000 0.008 0.000 0.868 301 D CB 0.000 40.806 40.800 0.010 0.000 0.688 301 D HN 0.000 nan 8.370 nan 0.000 0.683