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 3fa4_1_E DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT XXXXXXXGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGA 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 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 M N 0.413 120.017 119.600 0.007 0.000 2.255 3 M HA 0.521 5.001 4.480 -0.000 0.000 0.336 3 M C 0.063 176.369 176.300 0.010 0.000 1.135 3 M CA -0.758 54.546 55.300 0.007 0.000 1.145 3 M CB 1.499 34.103 32.600 0.005 0.000 1.473 3 M HN 0.256 nan 8.290 nan 0.000 0.462 4 V N 1.428 121.349 119.914 0.010 0.000 2.789 4 V HA 0.618 4.738 4.120 -0.000 0.000 0.311 4 V C -0.734 175.369 176.094 0.015 0.000 1.073 4 V CA -0.264 62.044 62.300 0.014 0.000 0.921 4 V CB 2.383 34.214 31.823 0.013 0.000 1.009 4 V HN 0.947 nan 8.190 nan 0.000 0.426 5 T N 4.232 118.799 114.554 0.020 0.000 2.888 5 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 5 T C 1.098 175.813 174.700 0.026 0.000 1.017 5 T CA 0.198 62.312 62.100 0.023 0.000 1.022 5 T CB 1.685 70.571 68.868 0.031 0.000 1.013 5 T HN 1.277 nan 8.240 nan 0.000 0.465 6 A N 2.970 125.804 122.820 0.024 0.000 2.178 6 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 6 A C 2.464 180.070 177.584 0.036 0.000 1.157 6 A CA 1.805 53.858 52.037 0.027 0.000 0.689 6 A CB -1.114 17.900 19.000 0.024 0.000 0.787 6 A HN 1.132 nan 8.150 nan 0.000 0.465 7 A N -0.520 122.328 122.820 0.046 0.000 1.892 7 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 7 A C 2.321 179.934 177.584 0.047 0.000 1.188 7 A CA 2.444 54.516 52.037 0.058 0.000 0.631 7 A CB -1.364 17.681 19.000 0.076 0.000 0.822 7 A HN 0.430 nan 8.150 nan 0.000 0.447 8 T N 0.494 115.072 114.554 0.040 0.000 2.652 8 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 8 T C 2.392 177.110 174.700 0.030 0.000 1.039 8 T CA 2.427 64.547 62.100 0.034 0.000 1.153 8 T CB -0.574 68.312 68.868 0.030 0.000 0.863 8 T HN 0.838 nan 8.240 nan 0.000 0.428 9 S N 1.661 117.377 115.700 0.027 0.000 2.368 9 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 9 S C 2.067 176.682 174.600 0.024 0.000 1.030 9 S CA 0.943 59.158 58.200 0.025 0.000 0.999 9 S CB -0.761 62.453 63.200 0.023 0.000 0.844 9 S HN 0.271 nan 8.310 nan 0.000 0.459 10 L N 2.355 123.593 121.223 0.025 0.000 1.970 10 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 10 L C 2.789 179.669 176.870 0.017 0.000 1.071 10 L CA 2.333 57.184 54.840 0.019 0.000 0.751 10 L CB -1.008 41.065 42.059 0.023 0.000 0.889 10 L HN 0.415 nan 8.230 nan 0.000 0.432 11 R N -0.793 119.721 120.500 0.024 0.000 2.133 11 R HA -0.244 4.096 4.340 -0.000 0.000 0.247 11 R C 2.409 178.723 176.300 0.024 0.000 1.151 11 R CA 2.073 58.188 56.100 0.025 0.000 0.971 11 R CB -0.206 30.114 30.300 0.033 0.000 0.866 11 R HN 0.339 nan 8.270 nan 0.000 0.447 12 R N -0.469 120.046 120.500 0.024 0.000 2.090 12 R HA 0.029 4.369 4.340 -0.000 0.000 0.228 12 R C 2.335 178.649 176.300 0.023 0.000 1.110 12 R CA 1.177 57.292 56.100 0.024 0.000 0.973 12 R CB -0.210 30.105 30.300 0.024 0.000 0.869 12 R HN 0.310 nan 8.270 nan 0.000 0.440 13 A N 0.838 123.671 122.820 0.021 0.000 1.902 13 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 13 A C 2.005 179.602 177.584 0.022 0.000 1.181 13 A CA 1.254 53.305 52.037 0.022 0.000 0.623 13 A CB -0.492 18.518 19.000 0.018 0.000 0.818 13 A HN 0.215 nan 8.150 nan 0.000 0.443 14 L N -0.953 120.277 121.223 0.013 0.000 2.478 14 L HA -0.077 4.263 4.340 -0.000 0.000 0.223 14 L C 2.301 179.183 176.870 0.020 0.000 1.140 14 L CA 0.809 55.653 54.840 0.008 0.000 0.842 14 L CB -0.276 41.776 42.059 -0.013 0.000 0.953 14 L HN 0.453 nan 8.230 nan 0.000 0.452 15 E N -0.350 119.865 120.200 0.026 0.000 2.112 15 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 15 E C 0.814 177.433 176.600 0.032 0.000 0.979 15 E CA 0.071 56.490 56.400 0.032 0.000 0.814 15 E CB 0.135 29.854 29.700 0.032 0.000 0.762 15 E HN 0.232 nan 8.360 nan 0.000 0.460 16 N N 1.629 120.348 118.700 0.031 0.000 2.399 16 N HA 0.009 4.749 4.740 -0.000 0.000 0.259 16 N C -2.234 173.298 175.510 0.038 0.000 1.160 16 N CA -1.630 51.439 53.050 0.032 0.000 0.946 16 N CB 1.025 39.531 38.487 0.032 0.000 1.156 16 N HN -0.153 nan 8.380 nan 0.000 0.489 17 P HA 0.087 nan 4.420 nan 0.000 0.252 17 P C -0.308 177.021 177.300 0.048 0.000 1.265 17 P CA 0.552 63.676 63.100 0.041 0.000 0.775 17 P CB 0.308 32.028 31.700 0.033 0.000 1.128 18 D N -1.673 118.757 120.400 0.050 0.000 2.369 18 D HA 0.076 4.716 4.640 -0.000 0.000 0.211 18 D C 0.220 176.571 176.300 0.086 0.000 1.077 18 D CA 0.349 54.382 54.000 0.055 0.000 0.842 18 D CB 0.318 41.142 40.800 0.039 0.000 0.947 18 D HN 0.094 nan 8.370 nan 0.000 0.509 19 S N 0.587 116.344 115.700 0.095 0.000 2.586 19 S HA 0.409 4.879 4.470 -0.000 0.000 0.274 19 S C -0.482 174.238 174.600 0.200 0.000 1.281 19 S CA -0.451 57.818 58.200 0.115 0.000 1.035 19 S CB 1.148 64.388 63.200 0.068 0.000 0.962 19 S HN 0.100 nan 8.310 nan 0.000 0.512 20 F N 2.549 122.513 119.950 0.023 0.000 2.536 20 F HA 0.564 5.091 4.527 -0.000 0.000 0.322 20 F C -1.423 174.393 175.800 0.028 0.000 1.144 20 F CA -1.193 56.822 58.000 0.025 0.000 0.924 20 F CB 0.592 39.613 39.000 0.035 0.000 1.181 20 F HN 0.329 nan 8.300 nan 0.000 0.438 21 I N 6.454 126.685 120.570 -0.565 0.000 2.342 21 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 21 I C -0.638 175.146 176.117 -0.554 0.000 1.010 21 I CA -0.543 60.517 61.300 -0.401 0.000 1.308 21 I CB 1.403 39.250 38.000 -0.255 0.000 1.400 21 I HN 0.282 nan 8.210 nan 0.000 0.488 22 V N 6.252 126.049 119.914 -0.195 0.000 2.326 22 V HA 0.724 4.844 4.120 -0.000 0.000 0.281 22 V C 0.072 176.192 176.094 0.043 0.000 1.015 22 V CA -0.616 61.660 62.300 -0.040 0.000 0.823 22 V CB 1.139 33.115 31.823 0.254 0.000 1.009 22 V HN 0.815 nan 8.190 nan 0.000 0.436 23 A N 7.975 130.739 122.820 -0.094 0.000 2.360 23 A HA 0.863 5.183 4.320 -0.000 0.000 0.309 23 A C -2.745 174.811 177.584 -0.046 0.000 1.311 23 A CA -1.636 50.370 52.037 -0.051 0.000 0.805 23 A CB 1.052 20.027 19.000 -0.042 0.000 1.144 23 A HN 0.540 nan 8.150 nan 0.000 0.486 24 P HA 0.343 nan 4.420 nan 0.000 0.277 24 P C 0.369 177.705 177.300 0.061 0.000 1.240 24 P CA 0.082 63.151 63.100 -0.052 0.000 0.798 24 P CB 1.214 32.618 31.700 -0.492 0.000 0.979 25 G N 0.754 109.656 108.800 0.170 0.000 2.339 25 G HA2 0.534 4.493 3.960 -0.000 0.000 0.287 25 G HA3 0.534 4.493 3.960 -0.000 0.000 0.287 25 G C -0.367 174.612 174.900 0.131 0.000 1.163 25 G CA -0.426 44.829 45.100 0.257 0.000 0.872 25 G HN 0.470 nan 8.290 nan 0.000 0.464 26 V N 1.137 121.091 119.914 0.068 0.000 2.876 26 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 26 V C -0.070 176.056 176.094 0.053 0.000 1.085 26 V CA -1.087 61.226 62.300 0.022 0.000 0.945 26 V CB 1.574 33.356 31.823 -0.067 0.000 1.017 26 V HN 0.898 nan 8.190 nan 0.000 0.428 27 Y N 0.607 120.865 120.300 -0.070 0.000 2.563 27 Y HA 0.685 5.235 4.550 0.000 0.000 0.250 27 Y C -0.067 175.795 175.900 -0.064 0.000 1.126 27 Y CA -0.191 57.867 58.100 -0.069 0.000 1.231 27 Y CB 0.247 38.672 38.460 -0.059 0.000 1.288 27 Y HN 0.817 nan 8.280 nan 0.000 0.537 28 D N -1.156 119.010 120.400 -0.391 0.000 2.792 28 D HA 0.206 4.846 4.640 -0.000 0.000 0.335 28 D C 1.055 177.196 176.300 -0.264 0.000 1.353 28 D CA -0.191 53.631 54.000 -0.297 0.000 0.839 28 D CB 0.701 41.305 40.800 -0.326 0.000 1.396 28 D HN 0.022 nan 8.370 nan 0.000 0.479 29 G N -0.288 108.403 108.800 -0.180 0.000 2.422 29 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 29 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 29 G C 1.457 176.274 174.900 -0.140 0.000 1.140 29 G CA 0.574 45.597 45.100 -0.129 0.000 0.775 29 G HN 0.341 nan 8.290 nan 0.000 0.545 30 L N 1.206 122.318 121.223 -0.184 0.000 2.007 30 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 30 L C 3.360 180.124 176.870 -0.177 0.000 1.073 30 L CA 1.712 56.458 54.840 -0.157 0.000 0.744 30 L CB -0.380 41.588 42.059 -0.150 0.000 0.898 30 L HN 0.415 nan 8.230 nan 0.000 0.435 31 S N -0.057 115.461 115.700 -0.303 0.000 2.399 31 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 31 S C 2.049 176.562 174.600 -0.145 0.000 1.022 31 S CA 0.894 58.953 58.200 -0.234 0.000 0.983 31 S CB -0.553 62.442 63.200 -0.342 0.000 0.803 31 S HN 0.434 nan 8.310 nan 0.000 0.480 32 A N 2.997 125.726 122.820 -0.151 0.000 1.877 32 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 32 A C 2.391 179.953 177.584 -0.037 0.000 1.186 32 A CA 1.275 53.262 52.037 -0.083 0.000 0.620 32 A CB -0.541 18.407 19.000 -0.088 0.000 0.822 32 A HN 0.365 nan 8.150 nan 0.000 0.443 33 R N -0.444 120.030 120.500 -0.043 0.000 2.083 33 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 33 R C 2.163 178.467 176.300 0.006 0.000 1.137 33 R CA 1.546 57.637 56.100 -0.015 0.000 0.951 33 R CB -1.339 28.948 30.300 -0.020 0.000 0.851 33 R HN 0.433 nan 8.270 nan 0.000 0.434 34 V N 1.197 121.108 119.914 -0.005 0.000 2.307 34 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 34 V C 2.567 178.704 176.094 0.071 0.000 1.045 34 V CA 1.832 64.144 62.300 0.020 0.000 1.024 34 V CB -0.871 30.953 31.823 0.001 0.000 0.651 34 V HN 0.343 nan 8.190 nan 0.000 0.449 35 A N -0.231 122.628 122.820 0.065 0.000 1.902 35 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 35 A C 2.135 179.863 177.584 0.240 0.000 1.181 35 A CA 1.632 53.752 52.037 0.138 0.000 0.623 35 A CB -0.532 18.470 19.000 0.004 0.000 0.818 35 A HN 0.384 nan 8.150 nan 0.000 0.443 36 L N 0.299 121.601 121.223 0.131 0.000 2.017 36 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 36 L C 2.680 179.606 176.870 0.094 0.000 1.073 36 L CA 2.279 57.190 54.840 0.119 0.000 0.745 36 L CB -1.558 40.538 42.059 0.062 0.000 0.894 36 L HN 0.375 nan 8.230 nan 0.000 0.432 37 S N -0.044 115.697 115.700 0.069 0.000 2.442 37 S HA -0.095 4.375 4.470 -0.000 0.000 0.236 37 S C 1.939 176.564 174.600 0.041 0.000 1.007 37 S CA 0.858 59.084 58.200 0.044 0.000 0.965 37 S CB -0.273 62.945 63.200 0.031 0.000 0.773 37 S HN 0.483 nan 8.310 nan 0.000 0.504 38 A N 0.549 123.424 122.820 0.092 0.000 2.206 38 A HA 0.464 4.784 4.320 -0.000 0.000 0.211 38 A C 1.745 179.245 177.584 -0.139 0.000 1.158 38 A CA 0.861 52.920 52.037 0.037 0.000 0.761 38 A CB -0.700 18.415 19.000 0.190 0.000 0.801 38 A HN 0.891 nan 8.150 nan 0.000 0.473 39 G N -2.191 106.564 108.800 -0.074 0.000 2.179 39 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 39 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 39 G C 0.039 174.844 174.900 -0.158 0.000 0.990 39 G CA -0.128 44.894 45.100 -0.131 0.000 0.646 39 G HN 0.315 nan 8.290 nan 0.000 0.517 40 F N 1.073 121.042 119.950 0.031 0.000 2.545 40 F HA 0.403 4.930 4.527 -0.000 0.000 0.348 40 F C 1.278 177.096 175.800 0.031 0.000 1.163 40 F CA 0.601 58.626 58.000 0.041 0.000 1.331 40 F CB 0.587 39.620 39.000 0.056 0.000 1.138 40 F HN -0.059 nan 8.300 nan 0.000 0.602 41 D N 0.808 121.339 120.400 0.218 0.000 2.503 41 D HA 0.329 4.969 4.640 -0.000 0.000 0.218 41 D C -0.181 176.180 176.300 0.102 0.000 1.183 41 D CA 0.259 54.330 54.000 0.119 0.000 0.827 41 D CB 0.794 41.641 40.800 0.078 0.000 1.034 41 D HN 0.450 nan 8.370 nan 0.000 0.510 42 A N 0.454 123.351 122.820 0.128 0.000 2.539 42 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 42 A C -1.273 176.360 177.584 0.082 0.000 1.073 42 A CA -0.513 51.571 52.037 0.079 0.000 0.700 42 A CB 1.466 20.487 19.000 0.036 0.000 1.296 42 A HN 0.050 nan 8.150 nan 0.000 0.405 43 L N 0.441 121.700 121.223 0.059 0.000 2.354 43 L HA 0.576 4.916 4.340 -0.000 0.000 0.264 43 L C -1.278 175.654 176.870 0.103 0.000 1.008 43 L CA -0.781 54.089 54.840 0.050 0.000 0.819 43 L CB 2.193 44.261 42.059 0.016 0.000 1.339 43 L HN 0.793 nan 8.230 nan 0.000 0.420 44 Y N 2.598 122.884 120.300 -0.023 0.000 2.332 44 Y HA 0.441 4.991 4.550 -0.000 0.000 0.326 44 Y C -0.430 175.493 175.900 0.037 0.000 0.978 44 Y CA -0.882 57.222 58.100 0.007 0.000 1.205 44 Y CB 1.625 40.077 38.460 -0.012 0.000 1.131 44 Y HN 0.530 nan 8.280 nan 0.000 0.462 45 M N 6.855 126.065 119.600 -0.649 0.000 2.193 45 M HA 0.133 4.613 4.480 -0.000 0.000 0.342 45 M C -0.223 175.616 176.300 -0.768 0.000 1.413 45 M CA 0.095 55.060 55.300 -0.558 0.000 1.191 45 M CB 0.268 32.709 32.600 -0.265 0.000 1.633 45 M HN 0.852 nan 8.290 nan 0.000 0.458 46 T N 3.565 117.868 114.554 -0.419 0.000 2.779 46 T HA 0.291 4.641 4.350 -0.000 0.000 0.296 46 T C 1.298 176.017 174.700 0.033 0.000 0.938 46 T CA 0.299 62.355 62.100 -0.073 0.000 1.119 46 T CB 0.768 69.733 68.868 0.161 0.000 0.891 46 T HN 0.882 nan 8.240 nan 0.000 0.526 47 G N 3.440 112.309 108.800 0.115 0.000 2.422 47 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.218 47 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.218 47 G C 1.682 176.665 174.900 0.139 0.000 1.140 47 G CA 0.696 45.879 45.100 0.139 0.000 0.775 47 G HN 0.893 nan 8.290 nan 0.000 0.545 48 A N 0.694 123.607 122.820 0.155 0.000 1.929 48 A HA 0.256 4.576 4.320 -0.000 0.000 0.216 48 A C 2.614 180.239 177.584 0.069 0.000 1.176 48 A CA 1.873 53.990 52.037 0.135 0.000 0.628 48 A CB -0.696 18.417 19.000 0.188 0.000 0.816 48 A HN 0.440 nan 8.150 nan 0.000 0.444 49 G N -1.359 107.460 108.800 0.032 0.000 2.430 49 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.216 49 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.216 49 G C 1.496 176.393 174.900 -0.006 0.000 1.146 49 G CA 1.419 46.447 45.100 -0.119 0.000 0.793 49 G HN 0.404 nan 8.290 nan 0.000 0.537 50 T N 2.051 116.655 114.554 0.084 0.000 2.622 50 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 50 T C 2.843 177.603 174.700 0.100 0.000 1.047 50 T CA 1.703 63.861 62.100 0.096 0.000 1.159 50 T CB -0.547 68.371 68.868 0.083 0.000 0.863 50 T HN 0.347 nan 8.240 nan 0.000 0.422 51 A N 1.388 124.286 122.820 0.130 0.000 1.958 51 A HA -0.038 4.281 4.320 -0.000 0.000 0.221 51 A C 2.555 180.213 177.584 0.122 0.000 1.178 51 A CA 2.212 54.351 52.037 0.170 0.000 0.642 51 A CB -1.034 18.041 19.000 0.126 0.000 0.816 51 A HN 0.563 nan 8.150 nan 0.000 0.453 52 A N -1.766 121.078 122.820 0.040 0.000 1.903 52 A HA 0.081 4.400 4.320 -0.000 0.000 0.213 52 A C 2.441 180.018 177.584 -0.011 0.000 1.185 52 A CA 1.771 53.801 52.037 -0.011 0.000 0.628 52 A CB -0.781 18.160 19.000 -0.099 0.000 0.830 52 A HN 0.494 nan 8.150 nan 0.000 0.446 53 S N -0.548 115.154 115.700 0.004 0.000 2.345 53 S HA -0.125 4.345 4.470 -0.000 0.000 0.219 53 S C 2.070 176.675 174.600 0.008 0.000 1.031 53 S CA 1.812 60.055 58.200 0.071 0.000 0.984 53 S CB -0.517 62.836 63.200 0.255 0.000 0.874 53 S HN 0.906 nan 8.310 nan 0.000 0.451 54 V N -0.225 119.660 119.914 -0.048 0.000 2.719 54 V HA 0.078 4.198 4.120 -0.000 0.000 0.252 54 V C 1.495 177.373 176.094 -0.360 0.000 1.065 54 V CA 1.732 63.894 62.300 -0.231 0.000 1.086 54 V CB -0.589 31.033 31.823 -0.334 0.000 0.700 54 V HN 0.635 nan 8.190 nan 0.000 0.467 55 H N -0.079 119.002 119.070 0.019 0.000 3.241 55 H HA 0.360 4.916 4.556 0.000 0.000 0.260 55 H C 1.845 177.180 175.328 0.012 0.000 1.084 55 H CA 0.427 56.483 56.048 0.015 0.000 1.203 55 H CB 0.765 30.537 29.762 0.016 0.000 1.524 55 H HN 0.575 nan 8.280 nan 0.000 0.521 56 G N 2.153 111.013 108.800 0.100 0.000 2.283 56 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.280 56 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.280 56 G C 0.027 174.965 174.900 0.064 0.000 1.029 56 G CA 0.345 45.481 45.100 0.061 0.000 0.840 56 G HN 0.279 nan 8.290 nan 0.000 0.505 57 Q N -1.006 118.843 119.800 0.081 0.000 2.413 57 Q HA 0.731 5.071 4.340 -0.000 0.000 0.276 57 Q C 0.440 176.470 176.000 0.050 0.000 1.099 57 Q CA -0.163 55.674 55.803 0.057 0.000 0.814 57 Q CB 2.105 30.870 28.738 0.046 0.000 1.379 57 Q HN 0.738 nan 8.270 nan 0.000 0.436 58 A N 0.895 123.739 122.820 0.038 0.000 2.429 58 A HA 0.005 4.325 4.320 -0.000 0.000 0.242 58 A C 0.166 177.779 177.584 0.049 0.000 1.088 58 A CA -0.004 52.059 52.037 0.043 0.000 0.784 58 A CB -0.001 19.019 19.000 0.034 0.000 1.038 58 A HN 0.661 nan 8.150 nan 0.000 0.501 59 D N 0.870 121.306 120.400 0.061 0.000 2.600 59 D HA 0.225 4.865 4.640 -0.000 0.000 0.226 59 D C 0.149 176.480 176.300 0.052 0.000 1.119 59 D CA 0.335 54.377 54.000 0.070 0.000 1.051 59 D CB -0.676 40.178 40.800 0.091 0.000 1.106 59 D HN 0.389 nan 8.370 nan 0.000 0.491 60 L N 1.186 122.431 121.223 0.037 0.000 2.928 60 L HA 0.314 4.654 4.340 -0.000 0.000 0.246 60 L C 1.487 178.370 176.870 0.021 0.000 1.239 60 L CA -0.267 54.586 54.840 0.023 0.000 1.035 60 L CB 0.003 42.068 42.059 0.010 0.000 1.360 60 L HN 0.456 nan 8.230 nan 0.000 0.529 61 G N 0.583 109.406 108.800 0.039 0.000 2.249 61 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 61 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 61 G C 0.852 175.768 174.900 0.026 0.000 1.036 61 G CA 0.337 45.466 45.100 0.049 0.000 0.824 61 G HN 0.333 nan 8.290 nan 0.000 0.504 62 I N -0.261 120.303 120.570 -0.011 0.000 2.333 62 I HA -0.034 4.136 4.170 -0.000 0.000 0.246 62 I C 2.033 178.055 176.117 -0.157 0.000 1.106 62 I CA 0.711 61.940 61.300 -0.118 0.000 1.411 62 I CB -1.203 36.685 38.000 -0.187 0.000 1.082 62 I HN 0.352 nan 8.210 nan 0.000 0.420 63 C N 1.894 121.189 119.300 -0.007 0.000 2.676 63 C HA 0.274 4.734 4.460 -0.000 0.000 0.416 63 C C 1.139 176.163 174.990 0.056 0.000 1.299 63 C CA -0.096 58.980 59.018 0.097 0.000 2.048 63 C CB 0.476 28.322 27.740 0.177 0.000 2.713 63 C HN 0.337 nan 8.230 nan 0.000 0.624 64 T N 1.132 115.678 114.554 -0.014 0.000 2.952 64 T HA 0.293 4.643 4.350 -0.000 0.000 0.286 64 T C 0.979 175.422 174.700 -0.428 0.000 1.024 64 T CA -0.551 61.466 62.100 -0.139 0.000 1.029 64 T CB 1.102 69.938 68.868 -0.053 0.000 1.094 64 T HN 0.596 nan 8.240 nan 0.000 0.515 65 L N 3.206 124.030 121.223 -0.665 0.000 2.013 65 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 65 L C 1.866 178.542 176.870 -0.322 0.000 1.073 65 L CA 2.107 56.464 54.840 -0.804 0.000 0.753 65 L CB -1.260 40.508 42.059 -0.485 0.000 0.890 65 L HN 0.618 nan 8.230 nan 0.000 0.432 66 N N 0.378 118.968 118.700 -0.183 0.000 2.069 66 N HA -0.240 4.500 4.740 -0.000 0.000 0.196 66 N C 1.487 176.949 175.510 -0.079 0.000 1.024 66 N CA 1.955 54.948 53.050 -0.096 0.000 0.869 66 N CB -0.631 37.820 38.487 -0.060 0.000 1.035 66 N HN 0.515 nan 8.380 nan 0.000 0.434 67 D N -0.126 120.233 120.400 -0.068 0.000 2.084 67 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 67 D C 1.943 178.218 176.300 -0.041 0.000 0.990 67 D CA 0.961 54.942 54.000 -0.031 0.000 0.826 67 D CB -0.197 40.643 40.800 0.066 0.000 0.971 67 D HN 0.215 nan 8.370 nan 0.000 0.453 68 M N 0.330 119.902 119.600 -0.047 0.000 2.099 68 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 68 M C 2.174 178.458 176.300 -0.025 0.000 1.067 68 M CA 0.821 56.129 55.300 0.014 0.000 1.124 68 M CB -0.812 31.848 32.600 0.100 0.000 1.353 68 M HN -0.017 nan 8.290 nan 0.000 0.410 69 R N 0.747 121.239 120.500 -0.014 0.000 2.091 69 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 69 R C 1.938 178.150 176.300 -0.147 0.000 1.136 69 R CA 1.868 57.915 56.100 -0.088 0.000 0.959 69 R CB -0.494 29.819 30.300 0.021 0.000 0.856 69 R HN 0.345 nan 8.270 nan 0.000 0.437 70 A N 0.995 123.755 122.820 -0.099 0.000 1.873 70 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 70 A C 2.037 179.557 177.584 -0.108 0.000 1.186 70 A CA 1.689 53.669 52.037 -0.095 0.000 0.616 70 A CB -0.759 18.198 19.000 -0.073 0.000 0.823 70 A HN 0.449 nan 8.150 nan 0.000 0.442 71 N N 0.214 118.854 118.700 -0.100 0.000 2.069 71 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 71 N C 1.792 177.222 175.510 -0.133 0.000 1.031 71 N CA 1.998 54.990 53.050 -0.097 0.000 0.852 71 N CB -0.413 38.035 38.487 -0.064 0.000 1.018 71 N HN 0.380 nan 8.380 nan 0.000 0.423 72 A N 0.381 123.087 122.820 -0.190 0.000 1.908 72 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 72 A C 2.120 179.554 177.584 -0.250 0.000 1.181 72 A CA 1.887 53.760 52.037 -0.273 0.000 0.627 72 A CB -0.768 17.919 19.000 -0.521 0.000 0.818 72 A HN 0.601 nan 8.150 nan 0.000 0.445 73 E N -1.059 119.002 120.200 -0.232 0.000 2.152 73 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 73 E C 1.971 178.502 176.600 -0.115 0.000 0.983 73 E CA 0.969 57.269 56.400 -0.166 0.000 0.818 73 E CB -0.177 29.439 29.700 -0.139 0.000 0.758 73 E HN 0.597 nan 8.360 nan 0.000 0.467 74 M N 0.753 120.287 119.600 -0.109 0.000 2.064 74 M HA -0.133 4.346 4.480 -0.000 0.000 0.260 74 M C 2.109 178.359 176.300 -0.083 0.000 1.073 74 M CA 1.433 56.682 55.300 -0.086 0.000 1.124 74 M CB -0.347 32.204 32.600 -0.082 0.000 1.326 74 M HN 0.205 nan 8.290 nan 0.000 0.410 75 I N 0.313 120.825 120.570 -0.096 0.000 2.208 75 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 75 I C 2.334 178.408 176.117 -0.072 0.000 1.097 75 I CA 1.446 62.694 61.300 -0.087 0.000 1.363 75 I CB -0.456 37.484 38.000 -0.100 0.000 1.051 75 I HN 0.313 nan 8.210 nan 0.000 0.413 76 S N 0.608 116.258 115.700 -0.084 0.000 2.400 76 S HA -0.139 4.331 4.470 -0.000 0.000 0.232 76 S C 1.545 176.119 174.600 -0.043 0.000 1.025 76 S CA 1.267 59.429 58.200 -0.063 0.000 0.993 76 S CB -0.305 62.848 63.200 -0.079 0.000 0.808 76 S HN 0.489 nan 8.310 nan 0.000 0.478 77 N N 0.629 119.299 118.700 -0.049 0.000 2.280 77 N HA 0.153 4.893 4.740 -0.000 0.000 0.192 77 N C 0.954 176.445 175.510 -0.031 0.000 1.109 77 N CA 0.027 53.055 53.050 -0.037 0.000 0.855 77 N CB 0.058 38.521 38.487 -0.040 0.000 0.974 77 N HN 0.241 nan 8.380 nan 0.000 0.482 78 I N 0.877 121.427 120.570 -0.033 0.000 2.091 78 I HA -0.176 3.994 4.170 -0.000 0.000 0.239 78 I C 1.330 177.439 176.117 -0.014 0.000 1.061 78 I CA 1.342 62.627 61.300 -0.025 0.000 1.317 78 I CB -1.089 36.895 38.000 -0.027 0.000 1.031 78 I HN -0.059 nan 8.210 nan 0.000 0.401 79 S N 1.237 116.931 115.700 -0.009 0.000 2.399 79 S HA 0.416 4.886 4.470 -0.000 0.000 0.215 79 S C -1.897 172.703 174.600 0.000 0.000 1.456 79 S CA -1.276 56.924 58.200 -0.000 0.000 1.199 79 S CB 0.823 64.029 63.200 0.010 0.000 1.063 79 S HN -0.099 nan 8.310 nan 0.000 0.476 80 P HA -0.045 nan 4.420 nan 0.000 0.228 80 P C 1.182 178.484 177.300 0.004 0.000 1.151 80 P CA 0.714 63.812 63.100 -0.003 0.000 0.770 80 P CB 0.061 31.758 31.700 -0.005 0.000 0.786 81 S N -3.614 112.091 115.700 0.009 0.000 2.517 81 S HA 0.077 4.547 4.470 -0.000 0.000 0.214 81 S C 0.917 175.528 174.600 0.019 0.000 0.991 81 S CA -0.016 58.193 58.200 0.014 0.000 0.906 81 S CB -1.052 62.156 63.200 0.013 0.000 0.789 81 S HN -0.050 nan 8.310 nan 0.000 0.513 82 T N 6.033 120.599 114.554 0.021 0.000 2.737 82 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 82 T C -2.673 172.043 174.700 0.027 0.000 0.922 82 T CA -1.112 61.006 62.100 0.030 0.000 1.079 82 T CB 1.026 69.915 68.868 0.036 0.000 0.892 82 T HN 0.296 nan 8.240 nan 0.000 0.514 83 P HA 0.249 nan 4.420 nan 0.000 0.276 83 P C -0.859 176.462 177.300 0.035 0.000 1.230 83 P CA -0.359 62.760 63.100 0.032 0.000 0.776 83 P CB 0.677 32.397 31.700 0.032 0.000 0.888 84 V N 5.229 125.162 119.914 0.032 0.000 2.370 84 V HA 0.318 4.438 4.120 -0.000 0.000 0.283 84 V C 0.616 176.753 176.094 0.071 0.000 1.023 84 V CA -0.620 61.698 62.300 0.031 0.000 0.857 84 V CB 1.099 32.912 31.823 -0.016 0.000 0.985 84 V HN 0.371 nan 8.190 nan 0.000 0.443 85 I N 4.367 125.008 120.570 0.119 0.000 2.315 85 I HA 0.676 4.846 4.170 -0.000 0.000 0.291 85 I C 0.480 176.694 176.117 0.161 0.000 1.006 85 I CA 0.028 61.454 61.300 0.210 0.000 1.265 85 I CB 1.357 39.536 38.000 0.298 0.000 1.387 85 I HN 0.694 nan 8.210 nan 0.000 0.475 86 A N 4.622 127.532 122.820 0.149 0.000 2.355 86 A HA 0.451 4.771 4.320 -0.000 0.000 0.317 86 A C -0.721 176.862 177.584 -0.001 0.000 1.094 86 A CA -0.667 51.384 52.037 0.023 0.000 0.764 86 A CB 1.106 20.149 19.000 0.073 0.000 1.230 86 A HN 0.641 nan 8.150 nan 0.000 0.448 87 D N 1.498 121.805 120.400 -0.155 0.000 2.488 87 D HA 0.351 4.991 4.640 -0.000 0.000 0.238 87 D C 0.641 176.970 176.300 0.048 0.000 1.138 87 D CA 1.204 55.055 54.000 -0.249 0.000 0.873 87 D CB 0.991 41.806 40.800 0.024 0.000 1.183 87 D HN 0.589 nan 8.370 nan 0.000 0.458 88 A N 3.630 126.444 122.820 -0.010 0.000 2.605 88 A HA 0.224 4.544 4.320 -0.000 0.000 0.292 88 A C 0.682 178.156 177.584 -0.184 0.000 1.055 88 A CA -0.091 51.963 52.037 0.028 0.000 0.969 88 A CB 0.182 19.118 19.000 -0.107 0.000 1.236 88 A HN 0.625 nan 8.150 nan 0.000 0.534 89 D N -0.489 119.871 120.400 -0.066 0.000 3.608 89 D HA -0.217 4.423 4.640 -0.000 0.000 0.152 89 D C 0.954 177.156 176.300 -0.164 0.000 0.971 89 D CA 2.196 56.123 54.000 -0.122 0.000 1.072 89 D CB -0.995 39.696 40.800 -0.182 0.000 0.507 89 D HN 0.228 nan 8.370 nan 0.000 0.520 90 T N 0.074 114.457 114.554 -0.284 0.000 3.129 90 T HA 0.360 4.710 4.350 -0.000 0.000 0.251 90 T C 1.274 175.835 174.700 -0.232 0.000 1.117 90 T CA 1.687 63.678 62.100 -0.182 0.000 1.034 90 T CB -0.274 68.515 68.868 -0.133 0.000 0.968 90 T HN 0.772 nan 8.240 nan 0.000 0.526 91 G N 0.989 109.495 108.800 -0.490 0.000 2.176 91 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 91 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 91 G C 0.501 175.230 174.900 -0.284 0.000 0.979 91 G CA 0.169 45.043 45.100 -0.377 0.000 0.641 91 G HN 0.607 nan 8.290 nan 0.000 0.530 92 Y N -2.400 117.898 120.300 -0.004 0.000 4.879 92 Y HA -0.051 4.498 4.550 -0.000 0.000 0.247 92 Y C 1.735 177.635 175.900 0.000 0.000 0.985 92 Y CA 1.731 59.828 58.100 -0.005 0.000 2.000 92 Y CB -1.557 36.893 38.460 -0.017 0.000 1.519 92 Y HN 1.942 nan 8.280 nan 0.000 0.613 93 G N -1.206 107.620 108.800 0.044 0.000 2.439 93 G HA2 0.436 4.396 3.960 -0.000 0.000 0.186 93 G HA3 0.436 4.396 3.960 -0.000 0.000 0.186 93 G C 0.196 175.109 174.900 0.023 0.000 1.260 93 G CA -0.158 44.965 45.100 0.039 0.000 1.020 93 G HN 0.737 nan 8.290 nan 0.000 0.470 94 G N 0.017 108.832 108.800 0.025 0.000 2.570 94 G HA2 0.483 4.443 3.960 -0.000 0.000 0.276 94 G HA3 0.483 4.443 3.960 -0.000 0.000 0.276 94 G C -0.832 174.079 174.900 0.019 0.000 1.346 94 G CA 0.230 45.342 45.100 0.020 0.000 1.034 94 G HN 0.452 nan 8.290 nan 0.000 0.512 95 P HA -0.125 nan 4.420 nan 0.000 0.216 95 P C 1.936 179.247 177.300 0.018 0.000 1.150 95 P CA 0.980 64.089 63.100 0.015 0.000 0.843 95 P CB 0.061 31.767 31.700 0.010 0.000 0.787 96 I N -2.094 118.487 120.570 0.018 0.000 2.226 96 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 96 I C 2.353 178.484 176.117 0.023 0.000 1.100 96 I CA 1.422 62.734 61.300 0.019 0.000 1.374 96 I CB -0.520 37.491 38.000 0.017 0.000 1.057 96 I HN -0.048 nan 8.210 nan 0.000 0.413 97 M N -0.172 119.446 119.600 0.031 0.000 2.200 97 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 97 M C 2.498 178.822 176.300 0.041 0.000 1.066 97 M CA 1.304 56.631 55.300 0.045 0.000 1.127 97 M CB -0.637 32.003 32.600 0.068 0.000 1.379 97 M HN 0.125 nan 8.290 nan 0.000 0.420 98 V N 0.798 120.729 119.914 0.028 0.000 2.255 98 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 98 V C 2.749 178.854 176.094 0.019 0.000 1.051 98 V CA 2.015 64.327 62.300 0.021 0.000 1.018 98 V CB -1.669 30.173 31.823 0.031 0.000 0.641 98 V HN 0.476 nan 8.190 nan 0.000 0.445 99 A N 0.183 123.018 122.820 0.025 0.000 1.884 99 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 99 A C 2.394 179.981 177.584 0.006 0.000 1.197 99 A CA 2.555 54.607 52.037 0.024 0.000 0.637 99 A CB -0.633 18.380 19.000 0.022 0.000 0.827 99 A HN 0.540 nan 8.150 nan 0.000 0.450 100 R N -1.340 119.163 120.500 0.004 0.000 2.092 100 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 100 R C 2.308 178.592 176.300 -0.027 0.000 1.119 100 R CA 1.646 57.745 56.100 -0.002 0.000 0.970 100 R CB -0.662 29.643 30.300 0.008 0.000 0.864 100 R HN 0.593 nan 8.270 nan 0.000 0.440 101 T N 0.185 114.702 114.554 -0.062 0.000 2.720 101 T HA -0.135 4.214 4.350 -0.000 0.000 0.268 101 T C 1.801 176.277 174.700 -0.373 0.000 1.037 101 T CA 1.926 63.906 62.100 -0.200 0.000 1.144 101 T CB -0.261 68.471 68.868 -0.226 0.000 0.864 101 T HN 0.326 nan 8.240 nan 0.000 0.444 102 T N 2.139 116.521 114.554 -0.287 0.000 2.701 102 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 102 T C 1.988 176.661 174.700 -0.043 0.000 1.040 102 T CA 1.230 63.198 62.100 -0.219 0.000 1.147 102 T CB -0.306 68.616 68.868 0.090 0.000 0.865 102 T HN 0.544 nan 8.240 nan 0.000 0.426 103 E N 1.446 121.645 120.200 -0.002 0.000 2.058 103 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 103 E C 2.523 179.141 176.600 0.029 0.000 0.997 103 E CA 1.202 57.616 56.400 0.023 0.000 0.801 103 E CB -0.214 29.497 29.700 0.019 0.000 0.746 103 E HN 0.552 nan 8.360 nan 0.000 0.450 104 Q N -0.354 119.465 119.800 0.031 0.000 2.084 104 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 104 Q C 1.982 178.038 176.000 0.094 0.000 0.978 104 Q CA 1.228 57.063 55.803 0.055 0.000 0.844 104 Q CB -0.184 28.592 28.738 0.063 0.000 0.898 104 Q HN 0.334 nan 8.270 nan 0.000 0.426 105 Y N 0.842 121.050 120.300 -0.154 0.000 2.145 105 Y HA -0.214 4.337 4.550 0.000 0.000 0.286 105 Y C 2.711 178.566 175.900 -0.074 0.000 1.145 105 Y CA 1.061 59.061 58.100 -0.167 0.000 1.148 105 Y CB -0.539 37.694 38.460 -0.379 0.000 0.981 105 Y HN 0.023 nan 8.280 nan 0.000 0.507 106 S N -0.310 115.452 115.700 0.103 0.000 2.351 106 S HA -0.236 4.234 4.470 -0.000 0.000 0.220 106 S C 2.123 176.748 174.600 0.043 0.000 1.035 106 S CA 1.502 59.752 58.200 0.084 0.000 1.031 106 S CB -0.323 62.929 63.200 0.085 0.000 0.928 106 S HN 0.368 nan 8.310 nan 0.000 0.433 107 R N 0.777 121.294 120.500 0.028 0.000 2.139 107 R HA -0.040 4.300 4.340 -0.000 0.000 0.243 107 R C 2.314 178.608 176.300 -0.011 0.000 1.145 107 R CA 1.475 57.581 56.100 0.009 0.000 0.976 107 R CB -0.353 29.950 30.300 0.006 0.000 0.866 107 R HN 0.254 nan 8.270 nan 0.000 0.449 108 S N -1.184 114.497 115.700 -0.031 0.000 2.515 108 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 108 S C 1.242 175.804 174.600 -0.064 0.000 0.987 108 S CA 0.886 59.044 58.200 -0.070 0.000 0.936 108 S CB 0.626 63.741 63.200 -0.141 0.000 0.766 108 S HN 0.702 nan 8.310 nan 0.000 0.528 109 G N 0.690 109.469 108.800 -0.034 0.000 2.175 109 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 109 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 109 G C 0.152 175.042 174.900 -0.016 0.000 0.982 109 G CA -0.031 45.057 45.100 -0.020 0.000 0.641 109 G HN 0.402 nan 8.290 nan 0.000 0.527 110 V N 0.883 120.777 119.914 -0.034 0.000 2.673 110 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 110 V C 1.725 177.871 176.094 0.086 0.000 1.046 110 V CA 1.152 63.447 62.300 -0.007 0.000 1.126 110 V CB 1.113 32.888 31.823 -0.080 0.000 0.934 110 V HN 0.897 nan 8.190 nan 0.000 0.487 111 A N 3.672 126.548 122.820 0.093 0.000 1.984 111 A HA 0.681 5.001 4.320 -0.000 0.000 0.214 111 A C 1.005 178.677 177.584 0.147 0.000 1.173 111 A CA 0.977 53.074 52.037 0.101 0.000 0.673 111 A CB 0.093 19.132 19.000 0.065 0.000 0.830 111 A HN 1.281 nan 8.150 nan 0.000 0.453 112 A N -1.140 121.799 122.820 0.198 0.000 2.606 112 A HA 0.710 5.030 4.320 -0.000 0.000 0.293 112 A C -1.047 176.768 177.584 0.386 0.000 1.082 112 A CA -0.410 51.758 52.037 0.219 0.000 0.685 112 A CB 0.670 19.740 19.000 0.117 0.000 1.284 112 A HN 1.242 nan 8.150 nan 0.000 0.408 113 F N -0.936 119.111 119.950 0.161 0.000 2.641 113 F HA 0.735 5.262 4.527 -0.000 0.000 0.308 113 F C -0.817 175.071 175.800 0.147 0.000 1.105 113 F CA -0.889 57.199 58.000 0.145 0.000 0.964 113 F CB 0.875 39.974 39.000 0.165 0.000 1.294 113 F HN 0.834 nan 8.300 nan 0.000 0.442 114 H N 1.526 120.745 119.070 0.248 0.000 2.458 114 H HA 0.799 5.355 4.556 -0.000 0.000 0.330 114 H C -1.339 174.075 175.328 0.142 0.000 1.111 114 H CA -1.141 54.993 56.048 0.144 0.000 1.245 114 H CB 1.550 31.474 29.762 0.270 0.000 1.456 114 H HN 0.795 nan 8.280 nan 0.000 0.488 115 I N 2.716 123.409 120.570 0.205 0.000 2.530 115 I HA 0.261 4.431 4.170 -0.000 0.000 0.297 115 I C 0.050 176.298 176.117 0.218 0.000 1.011 115 I CA -0.725 60.675 61.300 0.168 0.000 1.107 115 I CB 1.677 39.742 38.000 0.109 0.000 1.285 115 I HN 0.864 nan 8.210 nan 0.000 0.436 116 E N 4.202 124.501 120.200 0.166 0.000 2.370 116 E HA 0.338 4.688 4.350 -0.000 0.000 0.259 116 E C -1.093 175.532 176.600 0.042 0.000 0.947 116 E CA -0.637 55.811 56.400 0.079 0.000 0.809 116 E CB 1.712 31.382 29.700 -0.050 0.000 1.300 116 E HN 0.613 nan 8.360 nan 0.000 0.419 117 D N -0.052 120.199 120.400 -0.248 0.000 2.440 117 D HA 0.038 4.678 4.640 -0.000 0.000 0.216 117 D C -0.135 176.042 176.300 -0.204 0.000 1.150 117 D CA -0.231 53.510 54.000 -0.431 0.000 0.832 117 D CB 0.193 40.337 40.800 -1.095 0.000 0.992 117 D HN 0.326 nan 8.370 nan 0.000 0.502 118 Q N 0.771 120.496 119.800 -0.126 0.000 2.354 118 Q HA 0.281 4.621 4.340 -0.000 0.000 0.244 118 Q C 0.441 176.416 176.000 -0.043 0.000 0.969 118 Q CA -0.646 55.110 55.803 -0.077 0.000 0.885 118 Q CB 2.365 31.065 28.738 -0.065 0.000 1.241 118 Q HN 0.211 nan 8.270 nan 0.000 0.461 119 V N 0.047 119.943 119.914 -0.030 0.000 2.763 119 V HA -0.090 4.030 4.120 -0.000 0.000 0.306 119 V C 1.139 177.226 176.094 -0.012 0.000 1.059 119 V CA -0.049 62.242 62.300 -0.014 0.000 1.138 119 V CB 0.532 32.349 31.823 -0.010 0.000 0.940 119 V HN 0.830 nan 8.190 nan 0.000 0.489 120 Q N 2.866 122.663 119.800 -0.005 0.000 2.045 120 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 120 Q C 1.112 177.117 176.000 0.009 0.000 0.991 120 Q CA 2.347 58.151 55.803 0.002 0.000 0.851 120 Q CB -0.163 28.584 28.738 0.014 0.000 0.911 120 Q HN 1.101 nan 8.270 nan 0.000 0.418 130 K N 0.309 120.684 120.400 -0.041 0.000 2.637 130 K HA 0.565 4.885 4.320 -0.000 0.000 0.248 130 K C -0.855 175.711 176.600 -0.056 0.000 0.971 130 K CA -0.453 55.805 56.287 -0.049 0.000 0.858 130 K CB 1.575 34.040 32.500 -0.059 0.000 1.170 130 K HN 0.366 nan 8.250 nan 0.000 0.443 131 I N 4.645 125.188 120.570 -0.045 0.000 2.406 131 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 131 I C -0.966 175.128 176.117 -0.038 0.000 0.999 131 I CA -1.092 60.184 61.300 -0.040 0.000 1.124 131 I CB 1.387 39.371 38.000 -0.027 0.000 1.289 131 I HN 0.333 nan 8.210 nan 0.000 0.441 132 L N 6.373 127.577 121.223 -0.031 0.000 2.307 132 L HA 0.444 4.783 4.340 -0.000 0.000 0.284 132 L C 0.264 177.123 176.870 -0.017 0.000 1.023 132 L CA -0.596 54.223 54.840 -0.036 0.000 0.810 132 L CB 1.694 43.747 42.059 -0.011 0.000 1.231 132 L HN 0.247 nan 8.230 nan 0.000 0.423 133 V N 4.150 124.045 119.914 -0.032 0.000 2.963 133 V HA 0.062 4.181 4.120 -0.000 0.000 0.306 133 V C 0.382 176.474 176.094 -0.003 0.000 1.077 133 V CA -0.478 61.818 62.300 -0.007 0.000 1.124 133 V CB 0.986 32.814 31.823 0.009 0.000 0.987 133 V HN 0.946 nan 8.190 nan 0.000 0.487 134 D N 3.288 123.696 120.400 0.014 0.000 2.362 134 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 134 D C 0.891 177.217 176.300 0.043 0.000 1.212 134 D CA 0.038 54.046 54.000 0.013 0.000 0.902 134 D CB 0.911 41.718 40.800 0.011 0.000 1.180 134 D HN 0.528 nan 8.370 nan 0.000 0.445 135 T N 0.405 114.981 114.554 0.037 0.000 2.788 135 T HA -0.160 4.189 4.350 -0.000 0.000 0.268 135 T C 1.153 175.917 174.700 0.107 0.000 1.044 135 T CA 1.533 63.690 62.100 0.095 0.000 1.139 135 T CB -0.269 68.625 68.868 0.043 0.000 0.867 135 T HN 0.424 nan 8.240 nan 0.000 0.454 136 D N 0.553 120.985 120.400 0.053 0.000 2.117 136 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 136 D C 2.342 178.667 176.300 0.042 0.000 0.987 136 D CA 1.123 55.142 54.000 0.032 0.000 0.829 136 D CB -0.335 40.473 40.800 0.014 0.000 0.961 136 D HN 0.308 nan 8.370 nan 0.000 0.460 137 T N -0.564 114.028 114.554 0.064 0.000 2.851 137 T HA -0.141 4.209 4.350 -0.000 0.000 0.262 137 T C 1.653 176.420 174.700 0.111 0.000 1.043 137 T CA 0.568 62.707 62.100 0.066 0.000 1.140 137 T CB -0.389 68.514 68.868 0.059 0.000 0.872 137 T HN 0.159 nan 8.240 nan 0.000 0.446 138 Y N 1.994 122.287 120.300 -0.012 0.000 2.165 138 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 138 Y C 2.260 178.155 175.900 -0.007 0.000 1.155 138 Y CA 0.628 58.721 58.100 -0.010 0.000 1.164 138 Y CB -0.792 37.661 38.460 -0.012 0.000 0.978 138 Y HN -0.021 nan 8.280 nan 0.000 0.513 139 V N -0.545 119.321 119.914 -0.081 0.000 2.453 139 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 139 V C 2.235 178.252 176.094 -0.128 0.000 1.048 139 V CA 2.319 64.504 62.300 -0.191 0.000 1.049 139 V CB -0.903 30.864 31.823 -0.093 0.000 0.672 139 V HN 0.486 nan 8.190 nan 0.000 0.457 140 T N -0.265 114.255 114.554 -0.057 0.000 2.778 140 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 140 T C 2.016 176.691 174.700 -0.041 0.000 1.050 140 T CA 1.636 63.715 62.100 -0.035 0.000 1.137 140 T CB -0.199 68.664 68.868 -0.008 0.000 0.860 140 T HN 0.470 nan 8.240 nan 0.000 0.468 141 R N 0.116 120.585 120.500 -0.052 0.000 2.057 141 R HA 0.035 4.375 4.340 -0.000 0.000 0.229 141 R C 2.384 178.645 176.300 -0.066 0.000 1.136 141 R CA 0.914 56.991 56.100 -0.037 0.000 0.952 141 R CB -0.423 29.874 30.300 -0.004 0.000 0.848 141 R HN 0.232 nan 8.270 nan 0.000 0.430 142 I N 1.231 121.701 120.570 -0.167 0.000 2.087 142 I HA -0.351 3.819 4.170 -0.000 0.000 0.240 142 I C 2.438 178.505 176.117 -0.084 0.000 1.054 142 I CA 1.624 62.825 61.300 -0.165 0.000 1.311 142 I CB -1.054 36.770 38.000 -0.292 0.000 1.024 142 I HN 0.176 nan 8.210 nan 0.000 0.402 143 R N 0.446 120.897 120.500 -0.083 0.000 2.105 143 R HA -0.168 4.171 4.340 -0.000 0.000 0.239 143 R C 2.311 178.601 176.300 -0.017 0.000 1.135 143 R CA 1.685 57.757 56.100 -0.047 0.000 0.967 143 R CB -0.234 30.036 30.300 -0.050 0.000 0.861 143 R HN 0.420 nan 8.270 nan 0.000 0.442 144 A N 0.367 123.179 122.820 -0.012 0.000 1.902 144 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 144 A C 2.338 179.945 177.584 0.038 0.000 1.181 144 A CA 1.673 53.717 52.037 0.011 0.000 0.623 144 A CB -0.863 18.144 19.000 0.011 0.000 0.818 144 A HN 0.513 nan 8.150 nan 0.000 0.443 145 A N -0.553 122.302 122.820 0.057 0.000 1.902 145 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 145 A C 2.234 179.879 177.584 0.101 0.000 1.181 145 A CA 1.860 53.975 52.037 0.129 0.000 0.623 145 A CB -0.928 18.172 19.000 0.168 0.000 0.818 145 A HN 0.409 nan 8.150 nan 0.000 0.443 146 V N -0.145 119.797 119.914 0.047 0.000 2.307 146 V HA -0.299 3.820 4.120 -0.000 0.000 0.245 146 V C 2.572 178.689 176.094 0.038 0.000 1.045 146 V CA 2.235 64.556 62.300 0.035 0.000 1.024 146 V CB -0.963 30.866 31.823 0.010 0.000 0.651 146 V HN 0.647 nan 8.190 nan 0.000 0.449 147 Q N -0.270 119.547 119.800 0.029 0.000 2.230 147 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 147 Q C 2.371 178.392 176.000 0.036 0.000 0.963 147 Q CA 1.332 57.151 55.803 0.026 0.000 0.866 147 Q CB -0.328 28.419 28.738 0.016 0.000 0.931 147 Q HN 0.675 nan 8.270 nan 0.000 0.452 148 A N 2.101 124.950 122.820 0.048 0.000 1.873 148 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 148 A C 2.108 179.729 177.584 0.062 0.000 1.186 148 A CA 1.584 53.653 52.037 0.053 0.000 0.616 148 A CB -0.492 18.545 19.000 0.060 0.000 0.823 148 A HN 0.406 nan 8.150 nan 0.000 0.442 149 R N -0.334 120.215 120.500 0.083 0.000 2.070 149 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 149 R C 2.082 178.418 176.300 0.060 0.000 1.137 149 R CA 1.736 57.887 56.100 0.084 0.000 0.945 149 R CB -0.804 29.565 30.300 0.115 0.000 0.845 149 R HN 0.555 nan 8.270 nan 0.000 0.430 150 Q N 0.310 120.141 119.800 0.050 0.000 2.133 150 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 150 Q C 2.338 178.357 176.000 0.032 0.000 0.991 150 Q CA 2.109 57.935 55.803 0.038 0.000 0.867 150 Q CB -0.188 28.568 28.738 0.030 0.000 0.911 150 Q HN 0.387 nan 8.270 nan 0.000 0.417 151 R N 0.629 121.148 120.500 0.032 0.000 2.092 151 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 151 R C 2.044 178.360 176.300 0.027 0.000 1.119 151 R CA 1.262 57.377 56.100 0.026 0.000 0.970 151 R CB -0.054 30.261 30.300 0.025 0.000 0.864 151 R HN 0.444 nan 8.270 nan 0.000 0.440 152 I N -3.714 116.875 120.570 0.033 0.000 3.875 152 I HA 0.395 4.565 4.170 -0.000 0.000 0.329 152 I C 0.644 176.781 176.117 0.032 0.000 1.295 152 I CA 0.410 61.729 61.300 0.031 0.000 1.129 152 I CB 0.582 38.602 38.000 0.033 0.000 1.008 152 I HN 0.191 nan 8.210 nan 0.000 0.413 153 G N 1.869 110.690 108.800 0.034 0.000 2.176 153 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.252 153 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.252 153 G C 0.196 175.120 174.900 0.041 0.000 1.024 153 G CA 0.473 45.593 45.100 0.034 0.000 0.755 153 G HN 0.627 nan 8.290 nan 0.000 0.507 154 S N -0.700 115.032 115.700 0.053 0.000 2.554 154 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 154 S C 0.744 175.386 174.600 0.071 0.000 1.242 154 S CA -0.227 58.012 58.200 0.065 0.000 1.051 154 S CB 0.891 64.141 63.200 0.083 0.000 0.986 154 S HN 0.152 nan 8.310 nan 0.000 0.502 155 D N 3.173 123.614 120.400 0.069 0.000 2.336 155 D HA 0.166 4.806 4.640 -0.000 0.000 0.228 155 D C 0.411 176.762 176.300 0.085 0.000 1.120 155 D CA 0.037 54.077 54.000 0.067 0.000 0.839 155 D CB -0.251 40.581 40.800 0.053 0.000 0.932 155 D HN 0.563 nan 8.370 nan 0.000 0.509 156 I N 1.288 121.930 120.570 0.121 0.000 2.683 156 I HA -0.087 4.083 4.170 -0.000 0.000 0.286 156 I C -0.094 176.098 176.117 0.126 0.000 1.175 156 I CA -0.133 61.271 61.300 0.173 0.000 1.429 156 I CB 0.735 38.911 38.000 0.293 0.000 1.371 156 I HN -0.321 nan 8.210 nan 0.000 0.569 157 V N 8.608 128.572 119.914 0.084 0.000 2.439 157 V HA 0.038 4.158 4.120 -0.000 0.000 0.271 157 V C 0.215 176.232 176.094 -0.129 0.000 1.040 157 V CA -0.319 61.983 62.300 0.002 0.000 1.002 157 V CB 0.897 32.724 31.823 0.007 0.000 1.000 157 V HN 0.419 nan 8.190 nan 0.000 0.477 158 V N 7.698 127.504 119.914 -0.180 0.000 2.385 158 V HA 0.365 4.485 4.120 -0.000 0.000 0.269 158 V C 0.104 176.082 176.094 -0.194 0.000 1.043 158 V CA -0.158 61.921 62.300 -0.369 0.000 0.906 158 V CB 1.077 32.752 31.823 -0.248 0.000 0.995 158 V HN 0.638 nan 8.190 nan 0.000 0.467 159 I N 4.492 124.944 120.570 -0.197 0.000 2.339 159 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 159 I C 0.623 176.773 176.117 0.056 0.000 0.994 159 I CA -0.307 60.976 61.300 -0.029 0.000 1.191 159 I CB 1.599 39.642 38.000 0.072 0.000 1.343 159 I HN 0.636 nan 8.210 nan 0.000 0.458 160 A N 7.336 130.230 122.820 0.124 0.000 2.310 160 A HA 0.440 4.760 4.320 -0.000 0.000 0.300 160 A C 0.079 177.811 177.584 0.247 0.000 1.269 160 A CA -0.342 51.827 52.037 0.221 0.000 0.909 160 A CB 0.133 19.328 19.000 0.326 0.000 1.144 160 A HN 0.801 nan 8.150 nan 0.000 0.540 161 R N 2.010 122.621 120.500 0.184 0.000 2.407 161 R HA 0.527 4.867 4.340 -0.000 0.000 0.303 161 R C -0.543 175.710 176.300 -0.078 0.000 0.981 161 R CA -0.075 55.971 56.100 -0.091 0.000 0.905 161 R CB 1.141 31.170 30.300 -0.452 0.000 1.099 161 R HN 0.601 nan 8.270 nan 0.000 0.459 162 T N 1.406 115.869 114.554 -0.152 0.000 2.829 162 T HA 0.227 4.577 4.350 -0.000 0.000 0.280 162 T C -0.243 174.331 174.700 -0.211 0.000 0.999 162 T CA -0.701 61.278 62.100 -0.202 0.000 0.983 162 T CB 1.204 69.994 68.868 -0.130 0.000 0.968 162 T HN 0.672 nan 8.240 nan 0.000 0.446 163 D N 2.611 122.886 120.400 -0.209 0.000 2.368 163 D HA 0.056 4.696 4.640 -0.000 0.000 0.218 163 D C 1.584 177.828 176.300 -0.094 0.000 1.112 163 D CA 0.136 54.046 54.000 -0.151 0.000 0.834 163 D CB 0.537 41.249 40.800 -0.146 0.000 0.953 163 D HN 0.656 nan 8.370 nan 0.000 0.505 164 S N 0.109 115.765 115.700 -0.074 0.000 2.561 164 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 164 S C 1.888 176.500 174.600 0.020 0.000 0.977 164 S CA -0.024 58.173 58.200 -0.005 0.000 0.926 164 S CB 0.020 63.241 63.200 0.034 0.000 0.769 164 S HN 0.164 nan 8.310 nan 0.000 0.533 165 L N 2.617 123.848 121.223 0.012 0.000 1.976 165 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 165 L C 2.809 179.694 176.870 0.026 0.000 1.071 165 L CA 2.418 57.287 54.840 0.047 0.000 0.746 165 L CB -0.939 41.164 42.059 0.073 0.000 0.890 165 L HN 0.570 nan 8.230 nan 0.000 0.432 166 Q N -1.887 117.910 119.800 -0.006 0.000 2.170 166 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 166 Q C 1.569 177.538 176.000 -0.052 0.000 0.976 166 Q CA 2.115 57.906 55.803 -0.020 0.000 0.858 166 Q CB -0.855 27.867 28.738 -0.027 0.000 0.907 166 Q HN 0.536 nan 8.270 nan 0.000 0.433 167 T N -0.193 114.301 114.554 -0.100 0.000 2.735 167 T HA -0.080 4.269 4.350 -0.000 0.000 0.256 167 T C 0.985 175.528 174.700 -0.263 0.000 1.042 167 T CA 1.642 63.602 62.100 -0.234 0.000 1.147 167 T CB -0.281 68.363 68.868 -0.373 0.000 0.865 167 T HN 0.550 nan 8.240 nan 0.000 0.421 168 H N 0.106 119.167 119.070 -0.014 0.000 2.874 168 H HA 0.484 5.040 4.556 -0.000 0.000 0.264 168 H C 1.213 176.544 175.328 0.005 0.000 1.007 168 H CA 0.028 56.069 56.048 -0.011 0.000 1.207 168 H CB 0.664 30.410 29.762 -0.027 0.000 1.487 168 H HN 0.603 nan 8.280 nan 0.000 0.505 169 G N 0.236 109.111 108.800 0.127 0.000 2.728 169 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.294 169 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.294 169 G C 0.012 174.990 174.900 0.130 0.000 1.342 169 G CA 0.029 45.203 45.100 0.124 0.000 0.866 169 G HN 0.264 nan 8.290 nan 0.000 0.534 170 Y N 0.590 120.915 120.300 0.042 0.000 2.163 170 Y HA 0.018 4.568 4.550 -0.000 0.000 0.288 170 Y C 2.827 178.749 175.900 0.037 0.000 1.136 170 Y CA 2.712 60.836 58.100 0.040 0.000 1.147 170 Y CB -0.201 38.281 38.460 0.036 0.000 0.987 170 Y HN 0.701 nan 8.280 nan 0.000 0.509 171 E N -0.366 119.758 120.200 -0.127 0.000 2.160 171 E HA -0.266 4.083 4.350 -0.000 0.000 0.195 171 E C 1.961 178.448 176.600 -0.190 0.000 0.991 171 E CA 1.337 57.624 56.400 -0.190 0.000 0.810 171 E CB -0.080 29.604 29.700 -0.028 0.000 0.742 171 E HN 0.462 nan 8.360 nan 0.000 0.466 172 E N 0.684 120.810 120.200 -0.123 0.000 2.046 172 E HA -0.103 4.246 4.350 -0.000 0.000 0.190 172 E C 2.011 178.539 176.600 -0.119 0.000 0.982 172 E CA 1.367 57.698 56.400 -0.115 0.000 0.800 172 E CB -0.111 29.540 29.700 -0.081 0.000 0.756 172 E HN -0.029 nan 8.360 nan 0.000 0.449 173 S N 0.007 115.634 115.700 -0.122 0.000 2.365 173 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 173 S C 2.101 176.625 174.600 -0.126 0.000 1.039 173 S CA 1.692 59.833 58.200 -0.099 0.000 1.033 173 S CB -0.692 62.478 63.200 -0.051 0.000 0.887 173 S HN 0.393 nan 8.310 nan 0.000 0.447 174 V N 0.853 120.589 119.914 -0.297 0.000 2.343 174 V HA -0.074 4.045 4.120 -0.000 0.000 0.247 174 V C 2.440 178.467 176.094 -0.112 0.000 1.051 174 V CA 1.438 63.606 62.300 -0.221 0.000 1.036 174 V CB -1.665 29.942 31.823 -0.361 0.000 0.654 174 V HN 0.435 nan 8.190 nan 0.000 0.451 175 A N 0.616 123.361 122.820 -0.125 0.000 1.883 175 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 175 A C 2.449 180.009 177.584 -0.041 0.000 1.186 175 A CA 2.238 54.226 52.037 -0.082 0.000 0.624 175 A CB -0.676 18.271 19.000 -0.087 0.000 0.822 175 A HN 0.535 nan 8.150 nan 0.000 0.444 176 R N -0.701 119.789 120.500 -0.017 0.000 2.096 176 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 176 R C 2.127 178.520 176.300 0.155 0.000 1.139 176 R CA 1.721 57.863 56.100 0.069 0.000 0.952 176 R CB -0.546 29.761 30.300 0.012 0.000 0.854 176 R HN 0.554 nan 8.270 nan 0.000 0.436 177 L N -0.192 121.107 121.223 0.127 0.000 2.042 177 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 177 L C 2.563 179.418 176.870 -0.025 0.000 1.076 177 L CA 1.488 56.445 54.840 0.196 0.000 0.749 177 L CB -0.306 41.922 42.059 0.283 0.000 0.893 177 L HN 0.181 nan 8.230 nan 0.000 0.432 178 R N -0.489 119.960 120.500 -0.085 0.000 2.090 178 R HA -0.074 4.266 4.340 -0.000 0.000 0.228 178 R C 2.438 178.613 176.300 -0.209 0.000 1.110 178 R CA 1.140 57.120 56.100 -0.200 0.000 0.973 178 R CB -0.361 29.863 30.300 -0.127 0.000 0.869 178 R HN 0.339 nan 8.270 nan 0.000 0.440 179 A N 1.033 123.787 122.820 -0.110 0.000 1.933 179 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 179 A C 2.316 179.818 177.584 -0.137 0.000 1.175 179 A CA 1.685 53.664 52.037 -0.096 0.000 0.628 179 A CB -0.622 18.363 19.000 -0.026 0.000 0.814 179 A HN 0.397 nan 8.150 nan 0.000 0.444 180 A N -0.324 122.425 122.820 -0.118 0.000 1.902 180 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 180 A C 2.289 179.743 177.584 -0.217 0.000 1.181 180 A CA 1.647 53.595 52.037 -0.149 0.000 0.623 180 A CB -0.528 18.487 19.000 0.025 0.000 0.818 180 A HN 0.486 nan 8.150 nan 0.000 0.443 181 R N 0.025 120.209 120.500 -0.528 0.000 2.081 181 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 181 R C 0.966 176.982 176.300 -0.474 0.000 1.131 181 R CA 2.007 57.550 56.100 -0.929 0.000 0.960 181 R CB -0.562 28.707 30.300 -1.718 0.000 0.856 181 R HN 0.450 nan 8.270 nan 0.000 0.436 182 D N 0.179 120.375 120.400 -0.339 0.000 2.269 182 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 182 D C 1.471 177.683 176.300 -0.147 0.000 0.963 182 D CA 1.143 55.015 54.000 -0.213 0.000 0.864 182 D CB -0.004 40.696 40.800 -0.167 0.000 0.936 182 D HN 0.363 nan 8.370 nan 0.000 0.505 183 A N -0.357 122.376 122.820 -0.144 0.000 2.123 183 A HA 0.410 4.730 4.320 -0.000 0.000 0.214 183 A C 1.830 179.370 177.584 -0.073 0.000 1.152 183 A CA 1.332 53.307 52.037 -0.102 0.000 0.728 183 A CB 0.182 19.112 19.000 -0.117 0.000 0.814 183 A HN 0.286 nan 8.150 nan 0.000 0.464 184 G N -2.494 106.265 108.800 -0.069 0.000 2.318 184 G HA2 0.252 4.212 3.960 -0.000 0.000 0.172 184 G HA3 0.252 4.212 3.960 -0.000 0.000 0.172 184 G C 0.451 175.384 174.900 0.055 0.000 1.002 184 G CA 0.021 45.113 45.100 -0.013 0.000 0.697 184 G HN 1.355 nan 8.290 nan 0.000 0.483 185 A N 0.543 123.418 122.820 0.092 0.000 2.547 185 A HA 0.455 4.775 4.320 -0.000 0.000 0.233 185 A C 1.158 178.993 177.584 0.418 0.000 1.067 185 A CA 1.204 53.375 52.037 0.223 0.000 0.763 185 A CB 0.242 19.454 19.000 0.352 0.000 1.007 185 A HN 0.228 nan 8.150 nan 0.000 0.506 186 D N -0.235 120.311 120.400 0.244 0.000 2.277 186 D HA 0.142 4.782 4.640 -0.000 0.000 0.209 186 D C -0.079 176.150 176.300 -0.118 0.000 0.970 186 D CA 1.179 55.287 54.000 0.181 0.000 0.874 186 D CB 0.375 41.200 40.800 0.042 0.000 0.982 186 D HN 0.242 nan 8.370 nan 0.000 0.504 187 V N 0.263 119.977 119.914 -0.334 0.000 2.808 187 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 187 V C 0.168 175.771 176.094 -0.820 0.000 1.099 187 V CA -1.088 60.790 62.300 -0.703 0.000 0.920 187 V CB 2.117 33.743 31.823 -0.328 0.000 1.014 187 V HN 0.044 nan 8.190 nan 0.000 0.425 188 G N 2.098 110.172 108.800 -1.210 0.000 2.389 188 G HA2 0.678 4.638 3.960 -0.000 0.000 0.328 188 G HA3 0.678 4.638 3.960 -0.000 0.000 0.328 188 G C -1.256 173.605 174.900 -0.064 0.000 1.133 188 G CA -0.436 44.363 45.100 -0.501 0.000 0.891 188 G HN 0.685 nan 8.290 nan 0.000 0.485 189 F N 3.748 123.655 119.950 -0.072 0.000 2.610 189 F HA 0.434 4.961 4.527 -0.000 0.000 0.355 189 F C -0.674 175.115 175.800 -0.019 0.000 1.140 189 F CA -1.149 56.799 58.000 -0.086 0.000 1.037 189 F CB 1.087 39.988 39.000 -0.164 0.000 1.287 189 F HN 0.219 nan 8.300 nan 0.000 0.457 190 L N 5.992 127.432 121.223 0.361 0.000 2.312 190 L HA 0.211 4.551 4.340 -0.000 0.000 0.287 190 L C -0.045 176.967 176.870 0.236 0.000 1.091 190 L CA -0.364 54.613 54.840 0.229 0.000 0.846 190 L CB 0.519 42.719 42.059 0.235 0.000 1.219 190 L HN 0.629 nan 8.230 nan 0.000 0.439 191 E N 3.923 124.162 120.200 0.065 0.000 2.366 191 E HA 0.309 4.659 4.350 -0.000 0.000 0.266 191 E C 0.740 177.374 176.600 0.057 0.000 1.015 191 E CA 0.768 57.200 56.400 0.054 0.000 0.906 191 E CB 0.679 30.275 29.700 -0.173 0.000 0.979 191 E HN 0.718 nan 8.360 nan 0.000 0.443 192 G N 4.614 113.455 108.800 0.068 0.000 2.165 192 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.226 192 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.226 192 G C 0.210 175.137 174.900 0.045 0.000 1.035 192 G CA -0.074 45.047 45.100 0.036 0.000 0.744 192 G HN 0.588 nan 8.290 nan 0.000 0.501 193 I N 0.994 121.601 120.570 0.061 0.000 2.826 193 I HA 0.003 4.173 4.170 -0.000 0.000 0.295 193 I C 1.931 178.072 176.117 0.039 0.000 1.213 193 I CA 1.259 62.601 61.300 0.071 0.000 1.436 193 I CB 0.631 38.688 38.000 0.095 0.000 1.348 193 I HN 0.235 nan 8.210 nan 0.000 0.570 194 T N 2.737 117.309 114.554 0.031 0.000 3.035 194 T HA 0.056 4.406 4.350 -0.000 0.000 0.259 194 T C 0.512 175.216 174.700 0.007 0.000 1.078 194 T CA 0.344 62.453 62.100 0.015 0.000 1.132 194 T CB 0.046 68.919 68.868 0.009 0.000 0.900 194 T HN 0.753 nan 8.240 nan 0.000 0.480 195 S N -0.160 115.544 115.700 0.006 0.000 2.705 195 S HA 0.530 5.000 4.470 -0.000 0.000 0.280 195 S C 0.224 174.832 174.600 0.014 0.000 1.174 195 S CA -1.195 57.006 58.200 0.002 0.000 0.823 195 S CB 2.063 65.254 63.200 -0.015 0.000 1.162 195 S HN 0.052 nan 8.310 nan 0.000 0.487 196 R N 0.625 121.133 120.500 0.013 0.000 2.153 196 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 196 R C 1.992 178.291 176.300 -0.002 0.000 1.072 196 R CA 0.994 57.108 56.100 0.023 0.000 0.990 196 R CB -0.214 30.098 30.300 0.020 0.000 0.889 196 R HN 0.840 nan 8.270 nan 0.000 0.452 197 E N 1.203 121.389 120.200 -0.024 0.000 2.153 197 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 197 E C 1.926 178.472 176.600 -0.091 0.000 0.988 197 E CA 1.021 57.390 56.400 -0.052 0.000 0.811 197 E CB 0.080 29.747 29.700 -0.055 0.000 0.746 197 E HN 0.248 nan 8.360 nan 0.000 0.466 198 M N -0.328 119.215 119.600 -0.095 0.000 2.236 198 M HA -0.010 4.470 4.480 -0.000 0.000 0.266 198 M C 2.138 178.394 176.300 -0.075 0.000 1.070 198 M CA 1.303 56.499 55.300 -0.173 0.000 1.137 198 M CB 0.087 32.605 32.600 -0.138 0.000 1.378 198 M HN 0.183 nan 8.290 nan 0.000 0.426 199 A N 1.043 123.876 122.820 0.023 0.000 1.930 199 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 199 A C 2.003 179.564 177.584 -0.040 0.000 1.175 199 A CA 1.516 53.619 52.037 0.111 0.000 0.627 199 A CB -0.544 18.604 19.000 0.246 0.000 0.815 199 A HN 0.607 nan 8.150 nan 0.000 0.443 200 R N -0.952 119.514 120.500 -0.056 0.000 2.115 200 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 200 R C 2.314 178.570 176.300 -0.073 0.000 1.111 200 R CA 1.384 57.431 56.100 -0.087 0.000 0.976 200 R CB -0.280 29.982 30.300 -0.063 0.000 0.870 200 R HN 0.563 nan 8.270 nan 0.000 0.445 201 Q N 1.157 120.914 119.800 -0.072 0.000 2.123 201 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 201 Q C 2.066 178.101 176.000 0.057 0.000 0.966 201 Q CA 1.607 57.380 55.803 -0.050 0.000 0.845 201 Q CB 0.049 28.680 28.738 -0.178 0.000 0.907 201 Q HN 0.296 nan 8.270 nan 0.000 0.439 202 V N -0.722 119.248 119.914 0.093 0.000 2.295 202 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 202 V C 2.226 178.374 176.094 0.091 0.000 1.049 202 V CA 1.856 64.278 62.300 0.203 0.000 1.024 202 V CB -0.956 31.012 31.823 0.242 0.000 0.648 202 V HN 0.319 nan 8.190 nan 0.000 0.447 203 I N 0.034 120.574 120.570 -0.050 0.000 2.194 203 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 203 I C 2.842 178.942 176.117 -0.028 0.000 1.093 203 I CA 2.250 63.478 61.300 -0.120 0.000 1.355 203 I CB -0.346 37.474 38.000 -0.301 0.000 1.046 203 I HN 0.348 nan 8.210 nan 0.000 0.413 204 Q N 0.567 120.360 119.800 -0.011 0.000 2.079 204 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 204 Q C 1.699 177.728 176.000 0.049 0.000 0.974 204 Q CA 1.634 57.444 55.803 0.013 0.000 0.840 204 Q CB 0.013 28.754 28.738 0.005 0.000 0.898 204 Q HN 0.414 nan 8.270 nan 0.000 0.430 205 D N -0.530 119.921 120.400 0.085 0.000 2.219 205 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 205 D C 0.422 176.779 176.300 0.095 0.000 0.970 205 D CA 0.856 54.914 54.000 0.096 0.000 0.851 205 D CB 0.186 41.070 40.800 0.140 0.000 0.943 205 D HN 0.283 nan 8.370 nan 0.000 0.488 206 L N 0.639 121.943 121.223 0.134 0.000 3.034 206 L HA 0.365 4.705 4.340 -0.000 0.000 0.245 206 L C 0.373 177.356 176.870 0.189 0.000 1.295 206 L CA -0.608 54.353 54.840 0.201 0.000 1.068 206 L CB 0.205 42.478 42.059 0.357 0.000 1.426 206 L HN -0.177 nan 8.230 nan 0.000 0.531 207 A N -0.047 122.839 122.820 0.109 0.000 2.511 207 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 207 A C 1.433 179.083 177.584 0.110 0.000 1.069 207 A CA 0.844 52.931 52.037 0.083 0.000 0.763 207 A CB 0.080 19.107 19.000 0.045 0.000 1.001 207 A HN 0.703 nan 8.150 nan 0.000 0.498 208 G N 0.442 109.307 108.800 0.108 0.000 2.241 208 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.244 208 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.244 208 G C -0.036 174.987 174.900 0.204 0.000 0.998 208 G CA 0.445 45.617 45.100 0.120 0.000 0.621 208 G HN 1.353 nan 8.290 nan 0.000 0.519 209 W N 4.566 125.873 121.300 0.012 0.000 2.291 209 W HA 0.650 5.310 4.660 0.000 0.000 0.312 209 W C -1.971 174.566 176.519 0.029 0.000 1.061 209 W CA -2.946 54.410 57.345 0.019 0.000 1.296 209 W CB 0.943 30.414 29.460 0.019 0.000 1.223 209 W HN 0.049 nan 8.180 nan 0.000 0.421 210 P HA 0.056 nan 4.420 nan 0.000 0.266 210 P C -0.846 176.234 177.300 -0.367 0.000 1.195 210 P CA 0.527 63.486 63.100 -0.235 0.000 0.768 210 P CB 0.890 32.474 31.700 -0.193 0.000 0.838 211 L N 2.558 123.704 121.223 -0.128 0.000 2.362 211 L HA 0.509 4.848 4.340 -0.000 0.000 0.271 211 L C 0.213 177.141 176.870 0.097 0.000 1.002 211 L CA -1.138 53.688 54.840 -0.024 0.000 0.818 211 L CB 2.144 44.288 42.059 0.143 0.000 1.298 211 L HN 0.274 nan 8.230 nan 0.000 0.420 212 L N 3.409 124.569 121.223 -0.105 0.000 2.275 212 L HA 0.463 4.803 4.340 -0.000 0.000 0.288 212 L C -0.854 175.650 176.870 -0.609 0.000 1.046 212 L CA -0.665 53.954 54.840 -0.368 0.000 0.805 212 L CB 1.464 43.213 42.059 -0.517 0.000 1.193 212 L HN 0.463 nan 8.230 nan 0.000 0.426 213 L N 5.424 126.113 121.223 -0.890 0.000 2.276 213 L HA 0.393 4.732 4.340 -0.000 0.000 0.286 213 L C -0.331 176.056 176.870 -0.805 0.000 1.061 213 L CA 0.074 54.286 54.840 -1.046 0.000 0.807 213 L CB 1.030 42.298 42.059 -1.318 0.000 1.177 213 L HN 0.623 nan 8.230 nan 0.000 0.429 214 N N 5.680 123.991 118.700 -0.648 0.000 2.437 214 N HA 0.229 4.969 4.740 -0.000 0.000 0.243 214 N C -1.002 174.330 175.510 -0.297 0.000 1.041 214 N CA -0.057 52.699 53.050 -0.491 0.000 0.940 214 N CB 0.357 38.695 38.487 -0.248 0.000 1.133 214 N HN 0.518 nan 8.380 nan 0.000 0.506 215 M N 4.246 123.660 119.600 -0.310 0.000 2.208 215 M HA 0.241 4.720 4.480 -0.000 0.000 0.352 215 M C -1.093 175.209 176.300 0.004 0.000 1.137 215 M CA -0.652 54.574 55.300 -0.124 0.000 1.091 215 M CB 0.623 33.200 32.600 -0.038 0.000 1.309 215 M HN 0.100 nan 8.290 nan 0.000 0.408 216 V N 4.124 124.025 119.914 -0.022 0.000 2.328 216 V HA 0.242 4.362 4.120 -0.000 0.000 0.278 216 V C 0.358 176.399 176.094 -0.089 0.000 1.021 216 V CA -0.831 61.460 62.300 -0.014 0.000 0.838 216 V CB 1.191 32.986 31.823 -0.047 0.000 0.999 216 V HN 0.687 nan 8.190 nan 0.000 0.447 217 E N 3.686 123.802 120.200 -0.139 0.000 2.409 217 E HA 0.216 4.566 4.350 -0.000 0.000 0.257 217 E C 0.454 176.800 176.600 -0.423 0.000 1.150 217 E CA -0.243 55.943 56.400 -0.356 0.000 0.942 217 E CB 0.098 29.449 29.700 -0.580 0.000 0.979 217 E HN 0.802 nan 8.360 nan 0.000 0.447 218 H N -1.619 117.435 119.070 -0.028 0.000 3.211 218 H HA -0.170 4.386 4.556 -0.000 0.000 0.240 218 H C 0.499 175.797 175.328 -0.050 0.000 1.148 218 H CA 0.787 56.812 56.048 -0.038 0.000 1.160 218 H CB -1.862 27.872 29.762 -0.046 0.000 1.232 218 H HN 0.669 nan 8.280 nan 0.000 0.321 219 G N -0.521 108.274 108.800 -0.009 0.000 3.134 219 G HA2 0.556 4.516 3.960 -0.000 0.000 0.158 219 G HA3 0.556 4.516 3.960 -0.000 0.000 0.158 219 G C 1.119 176.014 174.900 -0.008 0.000 1.334 219 G CA 0.182 45.272 45.100 -0.016 0.000 1.001 219 G HN 0.308 nan 8.290 nan 0.000 0.600 220 A N -1.155 121.658 122.820 -0.012 0.000 2.072 220 A HA 0.346 4.666 4.320 -0.000 0.000 0.216 220 A C 1.194 178.776 177.584 -0.003 0.000 1.156 220 A CA 1.049 53.083 52.037 -0.004 0.000 0.701 220 A CB -0.305 18.694 19.000 -0.001 0.000 0.816 220 A HN 0.393 nan 8.150 nan 0.000 0.458 221 T N 2.602 117.148 114.554 -0.013 0.000 2.767 221 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 221 T C -2.608 172.081 174.700 -0.017 0.000 0.963 221 T CA -1.005 61.087 62.100 -0.013 0.000 1.019 221 T CB 1.375 70.226 68.868 -0.028 0.000 0.923 221 T HN 0.082 nan 8.240 nan 0.000 0.468 222 P HA 0.166 nan 4.420 nan 0.000 0.270 222 P C -0.405 176.891 177.300 -0.007 0.000 1.223 222 P CA -0.458 62.641 63.100 -0.002 0.000 0.785 222 P CB 0.345 32.051 31.700 0.010 0.000 0.923 223 S N 1.294 116.989 115.700 -0.009 0.000 2.519 223 S HA 0.136 4.606 4.470 -0.000 0.000 0.320 223 S C 0.370 174.985 174.600 0.024 0.000 1.179 223 S CA 0.116 58.313 58.200 -0.004 0.000 1.173 223 S CB -1.320 61.872 63.200 -0.014 0.000 1.224 223 S HN 0.219 nan 8.310 nan 0.000 0.542 224 I N 3.518 124.111 120.570 0.039 0.000 2.330 224 I HA 0.187 4.356 4.170 -0.000 0.000 0.289 224 I C 0.791 176.972 176.117 0.107 0.000 1.001 224 I CA -0.306 61.030 61.300 0.060 0.000 1.193 224 I CB 1.344 39.376 38.000 0.053 0.000 1.345 224 I HN 0.508 nan 8.210 nan 0.000 0.461 225 S N 4.807 120.575 115.700 0.113 0.000 2.608 225 S HA 0.405 4.875 4.470 -0.000 0.000 0.261 225 S C 1.417 176.145 174.600 0.213 0.000 1.314 225 S CA -0.108 58.193 58.200 0.168 0.000 0.992 225 S CB 1.463 64.721 63.200 0.097 0.000 0.935 225 S HN 0.694 nan 8.310 nan 0.000 0.564 226 A N 1.691 124.705 122.820 0.322 0.000 1.892 226 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 226 A C 2.469 180.127 177.584 0.123 0.000 1.188 226 A CA 2.256 54.523 52.037 0.383 0.000 0.631 226 A CB -1.843 17.448 19.000 0.485 0.000 0.822 226 A HN 1.442 nan 8.150 nan 0.000 0.447 227 A N -0.364 122.486 122.820 0.051 0.000 1.908 227 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 227 A C 2.074 179.603 177.584 -0.091 0.000 1.181 227 A CA 2.045 54.046 52.037 -0.060 0.000 0.627 227 A CB -0.552 18.439 19.000 -0.014 0.000 0.818 227 A HN 0.762 nan 8.150 nan 0.000 0.445 228 E N -0.255 119.934 120.200 -0.017 0.000 2.072 228 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 228 E C 2.076 178.682 176.600 0.010 0.000 0.982 228 E CA 0.943 57.340 56.400 -0.005 0.000 0.803 228 E CB -0.318 29.400 29.700 0.029 0.000 0.755 228 E HN 0.473 nan 8.360 nan 0.000 0.453 229 A N 1.737 124.597 122.820 0.067 0.000 1.940 229 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 229 A C 2.159 179.754 177.584 0.018 0.000 1.176 229 A CA 1.808 53.978 52.037 0.221 0.000 0.631 229 A CB -0.584 18.587 19.000 0.285 0.000 0.814 229 A HN 0.275 nan 8.150 nan 0.000 0.446 230 K N -0.643 119.407 120.400 -0.584 0.000 2.032 230 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 230 K C 2.062 178.466 176.600 -0.326 0.000 1.048 230 K CA 1.602 57.352 56.287 -0.896 0.000 0.927 230 K CB -0.162 31.645 32.500 -1.155 0.000 0.712 230 K HN 0.349 nan 8.250 nan 0.000 0.441 231 E N 0.707 120.774 120.200 -0.222 0.000 2.118 231 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 231 E C 1.931 178.476 176.600 -0.091 0.000 0.992 231 E CA 1.429 57.756 56.400 -0.122 0.000 0.804 231 E CB -0.088 29.560 29.700 -0.086 0.000 0.741 231 E HN 0.423 nan 8.360 nan 0.000 0.458 232 M N -1.670 117.887 119.600 -0.071 0.000 2.159 232 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 232 M C 1.430 177.611 176.300 -0.199 0.000 1.063 232 M CA 1.694 56.926 55.300 -0.114 0.000 1.110 232 M CB 0.166 32.712 32.600 -0.090 0.000 1.374 232 M HN 0.285 nan 8.290 nan 0.000 0.411 233 G N -0.784 107.912 108.800 -0.174 0.000 2.173 233 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.142 233 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.142 233 G C -0.172 174.654 174.900 -0.124 0.000 1.019 233 G CA -0.869 44.145 45.100 -0.144 0.000 0.699 233 G HN 0.276 nan 8.290 nan 0.000 0.495 234 F N 0.856 120.855 119.950 0.081 0.000 2.459 234 F HA 0.476 5.003 4.527 -0.000 0.000 0.346 234 F C 1.911 177.889 175.800 0.298 0.000 1.128 234 F CA -0.412 57.679 58.000 0.150 0.000 1.268 234 F CB 0.781 39.889 39.000 0.180 0.000 1.161 234 F HN -0.125 nan 8.300 nan 0.000 0.583 235 R N 1.933 122.625 120.500 0.320 0.000 2.225 235 R HA 0.334 4.674 4.340 -0.000 0.000 0.194 235 R C -0.193 175.992 176.300 -0.193 0.000 0.957 235 R CA 0.482 56.681 56.100 0.165 0.000 1.042 235 R CB 0.162 30.486 30.300 0.040 0.000 1.004 235 R HN 0.500 nan 8.270 nan 0.000 0.509 236 I N 0.929 121.333 120.570 -0.277 0.000 2.582 236 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 236 I C -0.794 174.984 176.117 -0.564 0.000 1.066 236 I CA -0.784 60.194 61.300 -0.537 0.000 1.053 236 I CB 2.996 40.777 38.000 -0.366 0.000 1.241 236 I HN -0.161 nan 8.210 nan 0.000 0.421 237 I N 6.971 127.124 120.570 -0.694 0.000 2.474 237 I HA 0.563 4.733 4.170 -0.000 0.000 0.294 237 I C -0.741 174.923 176.117 -0.756 0.000 1.005 237 I CA -0.762 60.154 61.300 -0.640 0.000 1.113 237 I CB 1.488 39.225 38.000 -0.438 0.000 1.289 237 I HN 0.559 nan 8.210 nan 0.000 0.436 238 I N 3.375 123.432 120.570 -0.855 0.000 2.648 238 I HA 0.514 4.684 4.170 -0.000 0.000 0.304 238 I C -1.576 173.989 176.117 -0.920 0.000 1.009 238 I CA -0.477 60.326 61.300 -0.828 0.000 1.114 238 I CB 1.852 39.292 38.000 -0.933 0.000 1.293 238 I HN 0.452 nan 8.210 nan 0.000 0.449 239 F N 3.653 123.511 119.950 -0.153 0.000 2.550 239 F HA 0.434 4.961 4.527 -0.000 0.000 0.348 239 F C -2.030 173.808 175.800 0.062 0.000 1.219 239 F CA -1.505 56.463 58.000 -0.053 0.000 1.203 239 F CB 0.992 39.960 39.000 -0.052 0.000 1.436 239 F HN 0.339 nan 8.300 nan 0.000 0.541 240 P HA -0.111 nan 4.420 nan 0.000 0.226 240 P C 0.950 178.471 177.300 0.369 0.000 1.153 240 P CA 1.190 64.511 63.100 0.368 0.000 0.777 240 P CB 0.076 31.993 31.700 0.362 0.000 0.794 241 F N -1.163 118.875 119.950 0.147 0.000 2.661 241 F HA 0.445 4.972 4.527 0.000 0.000 0.306 241 F C 1.920 177.777 175.800 0.096 0.000 1.094 241 F CA -0.332 57.732 58.000 0.106 0.000 1.254 241 F CB -0.253 38.798 39.000 0.084 0.000 1.040 241 F HN -0.172 nan 8.300 nan 0.000 0.562 242 A N 0.010 122.942 122.820 0.186 0.000 1.978 242 A HA -0.051 4.268 4.320 -0.000 0.000 0.220 242 A C 2.288 179.895 177.584 0.037 0.000 1.170 242 A CA 2.017 54.109 52.037 0.092 0.000 0.636 242 A CB -0.772 18.262 19.000 0.057 0.000 0.810 242 A HN 0.323 nan 8.150 nan 0.000 0.448 243 A N -1.233 121.609 122.820 0.036 0.000 2.014 243 A HA 0.375 4.695 4.320 -0.000 0.000 0.210 243 A C 2.032 179.625 177.584 0.014 0.000 1.188 243 A CA 0.554 52.628 52.037 0.061 0.000 0.731 243 A CB -0.292 18.788 19.000 0.133 0.000 0.858 243 A HN 0.372 nan 8.150 nan 0.000 0.464 244 L N -0.312 120.792 121.223 -0.200 0.000 2.027 244 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 244 L C 2.809 179.388 176.870 -0.485 0.000 1.074 244 L CA 1.227 55.751 54.840 -0.528 0.000 0.745 244 L CB -0.673 40.732 42.059 -1.090 0.000 0.898 244 L HN 0.483 nan 8.230 nan 0.000 0.433 245 G N 0.261 108.785 108.800 -0.461 0.000 2.511 245 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 245 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 245 G C -0.671 174.224 174.900 -0.007 0.000 1.218 245 G CA 0.808 45.864 45.100 -0.073 0.000 0.788 245 G HN 0.290 nan 8.290 nan 0.000 0.560 246 P HA -0.135 nan 4.420 nan 0.000 0.215 246 P C 2.283 179.590 177.300 0.012 0.000 1.163 246 P CA 2.286 65.400 63.100 0.023 0.000 0.894 246 P CB -0.222 31.495 31.700 0.028 0.000 0.791 247 A N -0.797 122.027 122.820 0.006 0.000 1.873 247 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 247 A C 2.380 179.965 177.584 0.001 0.000 1.193 247 A CA 2.331 54.383 52.037 0.025 0.000 0.629 247 A CB -1.760 17.292 19.000 0.087 0.000 0.826 247 A HN 0.052 nan 8.150 nan 0.000 0.447 248 V N -0.341 119.553 119.914 -0.033 0.000 2.307 248 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 248 V C 3.076 179.172 176.094 0.003 0.000 1.045 248 V CA 1.943 64.228 62.300 -0.026 0.000 1.024 248 V CB -1.297 30.503 31.823 -0.038 0.000 0.651 248 V HN 0.639 nan 8.190 nan 0.000 0.449 249 A N 0.027 122.856 122.820 0.015 0.000 1.908 249 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 249 A C 2.370 179.964 177.584 0.016 0.000 1.181 249 A CA 2.260 54.311 52.037 0.023 0.000 0.627 249 A CB -0.765 18.255 19.000 0.033 0.000 0.818 249 A HN 0.586 nan 8.150 nan 0.000 0.445 250 A N -0.885 121.944 122.820 0.015 0.000 1.968 250 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 250 A C 2.201 179.790 177.584 0.009 0.000 1.169 250 A CA 1.488 53.532 52.037 0.012 0.000 0.638 250 A CB -0.469 18.538 19.000 0.013 0.000 0.812 250 A HN 0.533 nan 8.150 nan 0.000 0.446 251 M N -1.342 118.264 119.600 0.010 0.000 2.200 251 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 251 M C 2.370 178.675 176.300 0.007 0.000 1.066 251 M CA 1.379 56.684 55.300 0.009 0.000 1.127 251 M CB -0.280 32.327 32.600 0.011 0.000 1.379 251 M HN 0.452 nan 8.290 nan 0.000 0.420 252 R N 0.644 121.149 120.500 0.008 0.000 2.066 252 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 252 R C 2.204 178.509 176.300 0.007 0.000 1.131 252 R CA 1.406 57.511 56.100 0.008 0.000 0.955 252 R CB -0.215 30.092 30.300 0.011 0.000 0.851 252 R HN 0.261 nan 8.270 nan 0.000 0.432 253 E N 0.547 120.752 120.200 0.008 0.000 2.085 253 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 253 E C 1.639 178.241 176.600 0.004 0.000 0.994 253 E CA 1.625 58.029 56.400 0.006 0.000 0.801 253 E CB -0.089 29.614 29.700 0.007 0.000 0.743 253 E HN 0.447 nan 8.360 nan 0.000 0.453 254 A N 0.821 123.643 122.820 0.004 0.000 1.898 254 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 254 A C 2.229 179.815 177.584 0.002 0.000 1.181 254 A CA 1.512 53.550 52.037 0.002 0.000 0.620 254 A CB -0.378 18.623 19.000 0.001 0.000 0.819 254 A HN 0.216 nan 8.150 nan 0.000 0.442 255 M N -0.056 119.546 119.600 0.003 0.000 2.108 255 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 255 M C 1.863 178.165 176.300 0.003 0.000 1.066 255 M CA 1.643 56.946 55.300 0.004 0.000 1.107 255 M CB -1.468 31.135 32.600 0.005 0.000 1.356 255 M HN 0.551 nan 8.290 nan 0.000 0.406 256 E N -0.456 119.746 120.200 0.004 0.000 2.152 256 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 256 E C 2.099 178.700 176.600 0.002 0.000 0.983 256 E CA 0.650 57.052 56.400 0.003 0.000 0.818 256 E CB -0.063 29.639 29.700 0.004 0.000 0.758 256 E HN 0.414 nan 8.360 nan 0.000 0.467 257 K N 1.060 121.462 120.400 0.002 0.000 2.009 257 K HA -0.194 4.125 4.320 -0.000 0.000 0.210 257 K C 2.282 178.882 176.600 0.000 0.000 1.049 257 K CA 1.067 57.355 56.287 0.001 0.000 0.929 257 K CB -0.203 32.298 32.500 0.000 0.000 0.714 257 K HN 0.076 nan 8.250 nan 0.000 0.440 258 L N 2.111 123.334 121.223 0.000 0.000 2.043 258 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 258 L C 2.168 179.038 176.870 0.001 0.000 1.075 258 L CA 1.887 56.727 54.840 0.000 0.000 0.752 258 L CB -0.643 41.416 42.059 -0.000 0.000 0.891 258 L HN 0.091 nan 8.230 nan 0.000 0.432 259 K N 0.585 120.986 120.400 0.002 0.000 2.044 259 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 259 K C 2.243 178.844 176.600 0.002 0.000 1.049 259 K CA 2.254 58.543 56.287 0.002 0.000 0.927 259 K CB -0.197 32.305 32.500 0.003 0.000 0.713 259 K HN 0.646 nan 8.250 nan 0.000 0.443 260 R N -0.628 119.873 120.500 0.001 0.000 2.246 260 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 260 R C 1.123 177.424 176.300 0.001 0.000 0.984 260 R CA 1.113 57.214 56.100 0.001 0.000 1.015 260 R CB -0.011 30.290 30.300 0.001 0.000 0.930 260 R HN -0.042 nan 8.270 nan 0.000 0.475 261 D N 0.251 120.651 120.400 0.000 0.000 2.277 261 D HA 0.116 4.756 4.640 -0.000 0.000 0.209 261 D C 1.220 177.520 176.300 -0.000 0.000 0.970 261 D CA 1.417 55.417 54.000 -0.000 0.000 0.874 261 D CB 0.430 41.230 40.800 -0.001 0.000 0.982 261 D HN 0.429 nan 8.370 nan 0.000 0.504 262 G N 0.757 109.557 108.800 -0.000 0.000 2.162 262 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.260 262 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.260 262 G C 0.261 175.160 174.900 -0.001 0.000 0.976 262 G CA 0.519 45.619 45.100 0.000 0.000 0.655 262 G HN 0.399 nan 8.290 nan 0.000 0.533 263 I N -0.169 120.400 120.570 -0.001 0.000 2.841 263 I HA 0.531 4.701 4.170 -0.000 0.000 0.298 263 I C -1.815 174.300 176.117 -0.003 0.000 1.304 263 I CA -2.239 59.060 61.300 -0.002 0.000 1.019 263 I CB 2.059 40.057 38.000 -0.003 0.000 1.282 263 I HN -0.131 nan 8.210 nan 0.000 0.432 264 P HA 0.087 nan 4.420 nan 0.000 0.222 264 P C 0.850 178.146 177.300 -0.006 0.000 1.153 264 P CA 1.404 64.501 63.100 -0.005 0.000 0.798 264 P CB 0.179 31.875 31.700 -0.007 0.000 0.796 265 G N 0.083 108.879 108.800 -0.007 0.000 2.305 265 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 265 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 265 G C -0.146 174.749 174.900 -0.009 0.000 1.036 265 G CA -0.335 44.761 45.100 -0.007 0.000 0.887 265 G HN 0.228 nan 8.290 nan 0.000 0.505 266 L N 0.571 121.786 121.223 -0.012 0.000 2.483 266 L HA 0.253 4.592 4.340 -0.000 0.000 0.276 266 L C 1.015 177.876 176.870 -0.015 0.000 1.213 266 L CA -0.319 54.512 54.840 -0.015 0.000 0.843 266 L CB 0.315 42.361 42.059 -0.021 0.000 1.107 266 L HN 0.233 nan 8.230 nan 0.000 0.487 267 D N 1.558 121.949 120.400 -0.015 0.000 2.601 267 D HA -0.096 4.544 4.640 -0.000 0.000 0.229 267 D C 0.996 177.284 176.300 -0.019 0.000 1.140 267 D CA 0.280 54.271 54.000 -0.015 0.000 0.862 267 D CB 0.697 41.488 40.800 -0.014 0.000 1.192 267 D HN 0.444 nan 8.370 nan 0.000 0.480 268 K N 1.580 121.969 120.400 -0.017 0.000 2.442 268 K HA -0.145 4.175 4.320 -0.000 0.000 0.199 268 K C 1.087 177.673 176.600 -0.024 0.000 1.044 268 K CA 1.211 57.487 56.287 -0.019 0.000 0.941 268 K CB 0.085 32.576 32.500 -0.014 0.000 0.759 268 K HN 0.394 nan 8.250 nan 0.000 0.472 269 E N 0.219 120.403 120.200 -0.026 0.000 2.474 269 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 269 E C 0.061 176.633 176.600 -0.046 0.000 1.039 269 E CA -0.111 56.270 56.400 -0.032 0.000 0.881 269 E CB 0.249 29.934 29.700 -0.025 0.000 0.970 269 E HN 0.241 nan 8.360 nan 0.000 0.486 270 M N 2.103 121.674 119.600 -0.048 0.000 3.586 270 M HA 0.074 4.553 4.480 -0.000 0.000 0.225 270 M C -0.435 175.814 176.300 -0.084 0.000 1.428 270 M CA 0.133 55.395 55.300 -0.063 0.000 1.613 270 M CB -0.021 32.550 32.600 -0.049 0.000 1.063 270 M HN -0.089 nan 8.290 nan 0.000 0.593 271 T N -2.731 111.759 114.554 -0.106 0.000 2.855 271 T HA 0.444 4.794 4.350 -0.000 0.000 0.281 271 T C -2.178 172.377 174.700 -0.242 0.000 1.007 271 T CA -2.072 59.950 62.100 -0.131 0.000 1.009 271 T CB 1.717 70.530 68.868 -0.092 0.000 0.983 271 T HN 0.051 nan 8.240 nan 0.000 0.455 272 P HA -0.252 nan 4.420 nan 0.000 0.219 272 P C 1.447 178.196 177.300 -0.918 0.000 1.158 272 P CA 1.512 64.188 63.100 -0.707 0.000 0.895 272 P CB 0.010 31.467 31.700 -0.405 0.000 0.792 273 Q N -1.924 117.675 119.800 -0.336 0.000 2.135 273 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 273 Q C 2.195 178.140 176.000 -0.092 0.000 0.981 273 Q CA 1.331 57.088 55.803 -0.076 0.000 0.856 273 Q CB -0.926 27.828 28.738 0.027 0.000 0.902 273 Q HN 0.284 nan 8.270 nan 0.000 0.425 274 M N 0.290 119.802 119.600 -0.146 0.000 2.066 274 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 274 M C 1.977 178.198 176.300 -0.132 0.000 1.074 274 M CA 1.430 56.667 55.300 -0.105 0.000 1.114 274 M CB -0.598 31.943 32.600 -0.098 0.000 1.306 274 M HN 0.431 nan 8.290 nan 0.000 0.411 275 L N 0.647 121.719 121.223 -0.252 0.000 2.034 275 L HA -0.307 4.033 4.340 -0.000 0.000 0.217 275 L C 2.217 179.043 176.870 -0.073 0.000 1.077 275 L CA 2.283 56.982 54.840 -0.235 0.000 0.769 275 L CB -1.360 40.461 42.059 -0.398 0.000 0.890 275 L HN 0.373 nan 8.230 nan 0.000 0.435 276 F N -0.498 119.444 119.950 -0.013 0.000 2.186 276 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 276 F C 2.702 178.494 175.800 -0.013 0.000 1.090 276 F CA 0.198 58.189 58.000 -0.014 0.000 1.307 276 F CB -0.318 38.675 39.000 -0.012 0.000 1.019 276 F HN 0.071 nan 8.300 nan 0.000 0.489 277 R N 0.496 121.082 120.500 0.143 0.000 2.096 277 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 277 R C 2.187 178.519 176.300 0.054 0.000 1.127 277 R CA 1.045 57.193 56.100 0.079 0.000 0.968 277 R CB -1.057 29.269 30.300 0.045 0.000 0.861 277 R HN 0.226 nan 8.270 nan 0.000 0.440 278 V N 0.205 120.141 119.914 0.037 0.000 2.490 278 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 278 V C 1.741 177.853 176.094 0.030 0.000 1.061 278 V CA 1.290 63.602 62.300 0.022 0.000 1.064 278 V CB -0.346 31.477 31.823 -0.001 0.000 0.670 278 V HN 0.329 nan 8.190 nan 0.000 0.461 279 C N 1.084 120.418 119.300 0.057 0.000 2.404 279 C HA 0.577 5.037 4.460 -0.000 0.000 0.325 279 C C 1.581 176.596 174.990 0.041 0.000 1.363 279 C CA -0.321 58.726 59.018 0.049 0.000 1.775 279 C CB -1.387 26.401 27.740 0.080 0.000 2.254 279 C HN 0.795 nan 8.230 nan 0.000 0.568 280 G N 1.689 110.510 108.800 0.036 0.000 2.314 280 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.292 280 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.292 280 G C 0.596 175.508 174.900 0.021 0.000 1.059 280 G CA 0.447 45.560 45.100 0.023 0.000 0.982 280 G HN 0.524 nan 8.290 nan 0.000 0.505 281 L N -0.185 121.062 121.223 0.040 0.000 2.083 281 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 281 L C 2.178 179.055 176.870 0.011 0.000 1.083 281 L CA 2.789 57.645 54.840 0.026 0.000 0.752 281 L CB -0.326 41.776 42.059 0.072 0.000 0.899 281 L HN 0.300 nan 8.230 nan 0.000 0.433 282 D N -0.461 119.950 120.400 0.019 0.000 2.117 282 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 282 D C 2.083 178.385 176.300 0.003 0.000 0.987 282 D CA 1.124 55.130 54.000 0.011 0.000 0.829 282 D CB 0.033 40.842 40.800 0.015 0.000 0.961 282 D HN 0.421 nan 8.370 nan 0.000 0.460 283 E N 0.333 120.534 120.200 0.002 0.000 2.107 283 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 283 E C 2.175 178.769 176.600 -0.010 0.000 0.982 283 E CA 0.317 56.715 56.400 -0.003 0.000 0.809 283 E CB -0.229 29.469 29.700 -0.002 0.000 0.756 283 E HN 0.096 nan 8.360 nan 0.000 0.459 284 S N 1.071 116.762 115.700 -0.014 0.000 2.383 284 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 284 S C 1.963 176.549 174.600 -0.024 0.000 1.030 284 S CA 1.190 59.375 58.200 -0.024 0.000 1.002 284 S CB -0.147 63.030 63.200 -0.037 0.000 0.829 284 S HN 0.139 nan 8.310 nan 0.000 0.467 285 M N 1.353 120.942 119.600 -0.019 0.000 2.117 285 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 285 M C 1.875 178.167 176.300 -0.013 0.000 1.065 285 M CA 1.486 56.776 55.300 -0.017 0.000 1.114 285 M CB -0.200 32.393 32.600 -0.011 0.000 1.361 285 M HN 0.080 nan 8.290 nan 0.000 0.408 286 K N -1.030 119.365 120.400 -0.009 0.000 2.057 286 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 286 K C 1.793 178.387 176.600 -0.010 0.000 1.049 286 K CA 1.551 57.833 56.287 -0.008 0.000 0.931 286 K CB -0.449 32.048 32.500 -0.006 0.000 0.714 286 K HN 0.202 nan 8.250 nan 0.000 0.440 287 V N 1.688 121.594 119.914 -0.012 0.000 2.343 287 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 287 V C 1.971 178.055 176.094 -0.015 0.000 1.051 287 V CA 2.219 64.511 62.300 -0.014 0.000 1.036 287 V CB -0.483 31.331 31.823 -0.016 0.000 0.654 287 V HN 0.392 nan 8.190 nan 0.000 0.451 288 D N -0.033 120.356 120.400 -0.018 0.000 2.117 288 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 288 D C 2.086 178.376 176.300 -0.015 0.000 0.982 288 D CA 1.386 55.374 54.000 -0.019 0.000 0.828 288 D CB -0.140 40.646 40.800 -0.023 0.000 0.967 288 D HN 0.379 nan 8.370 nan 0.000 0.464 289 A N -0.213 122.599 122.820 -0.013 0.000 1.968 289 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 289 A C 2.128 179.706 177.584 -0.009 0.000 1.169 289 A CA 1.125 53.156 52.037 -0.011 0.000 0.638 289 A CB -0.535 18.460 19.000 -0.009 0.000 0.812 289 A HN 0.299 nan 8.150 nan 0.000 0.446 290 Q N -0.681 119.114 119.800 -0.009 0.000 2.224 290 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 290 Q C 2.260 178.255 176.000 -0.008 0.000 0.970 290 Q CA 1.065 56.864 55.803 -0.008 0.000 0.865 290 Q CB -0.299 28.435 28.738 -0.007 0.000 0.922 290 Q HN 0.693 nan 8.270 nan 0.000 0.445 291 A N 0.451 123.265 122.820 -0.010 0.000 1.969 291 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 291 A C 1.353 178.931 177.584 -0.009 0.000 1.169 291 A CA 1.367 53.398 52.037 -0.010 0.000 0.635 291 A CB -0.470 18.523 19.000 -0.012 0.000 0.810 291 A HN 0.409 nan 8.150 nan 0.000 0.445 292 G N -2.211 106.583 108.800 -0.009 0.000 3.019 292 G HA2 0.540 4.500 3.960 -0.000 0.000 0.152 292 G HA3 0.540 4.500 3.960 -0.000 0.000 0.152 292 G C 0.243 175.136 174.900 -0.012 0.000 1.320 292 G CA 0.074 45.167 45.100 -0.010 0.000 1.013 292 G HN 0.894 nan 8.290 nan 0.000 0.593 293 G N -1.897 106.896 108.800 -0.011 0.000 3.085 293 G HA2 0.779 4.739 3.960 -0.000 0.000 0.264 293 G HA3 0.779 4.739 3.960 -0.000 0.000 0.264 293 G C -1.076 173.817 174.900 -0.011 0.000 1.206 293 G CA 0.382 45.474 45.100 -0.013 0.000 0.809 293 G HN 1.523 nan 8.290 nan 0.000 0.592 294 A N 0.000 122.812 122.820 -0.013 0.000 2.254 294 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 294 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 294 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486