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 2gxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFKDFPLKP EILEALHGRG LTTPTPIQAA ALPLALEGKD LIGQARTGTG DATA SEQUENCE KTLAFALPIA ERLAPSQERG RKPRALVLTP TRELALQVAS ELTAVAPHLK DATA SEQUENCE VVAVYGGTGY GKQKEALLRG ADAVVATPGR ALDYLRQGVL DLSRVEVAVL DATA SEQUENCE DEADEMLSMG FEEEVEALLS ATPPSRQTLL FSATLPSWAK RLAERYMKNP DATA SEQUENCE VLINVIK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 E N 0.145 120.394 120.200 0.083 0.000 2.227 2 E HA 0.420 4.770 4.350 0.001 0.000 0.268 2 E C -0.237 176.516 176.600 0.255 0.000 0.990 2 E CA -0.603 55.854 56.400 0.096 0.000 0.856 2 E CB 1.296 31.064 29.700 0.114 0.000 1.159 2 E HN 0.447 nan 8.360 nan 0.000 0.401 3 F N 1.472 121.595 119.950 0.287 0.000 2.192 3 F HA -0.199 4.328 4.527 0.000 0.000 0.301 3 F C 2.177 178.177 175.800 0.333 0.000 1.079 3 F CA 1.564 59.734 58.000 0.283 0.000 1.303 3 F CB -0.369 38.695 39.000 0.106 0.000 1.024 3 F HN 0.456 nan 8.300 nan 0.000 0.494 4 K N -0.466 120.186 120.400 0.420 0.000 2.442 4 K HA -0.115 4.205 4.320 0.001 0.000 0.198 4 K C 0.899 177.604 176.600 0.175 0.000 1.042 4 K CA 1.588 58.040 56.287 0.274 0.000 0.958 4 K CB -0.344 32.299 32.500 0.237 0.000 0.766 4 K HN 0.123 nan 8.250 nan 0.000 0.474 5 D N 0.333 120.812 120.400 0.132 0.000 2.347 5 D HA 0.022 4.662 4.640 0.001 0.000 0.215 5 D C -0.151 175.981 176.300 -0.280 0.000 0.976 5 D CA 0.552 54.470 54.000 -0.136 0.000 0.884 5 D CB -0.006 40.600 40.800 -0.324 0.000 0.915 5 D HN 0.153 nan 8.370 nan 0.000 0.526 6 F N 0.979 120.970 119.950 0.069 0.000 2.399 6 F HA 0.294 4.821 4.527 0.001 0.000 0.328 6 F C -1.621 174.216 175.800 0.061 0.000 1.084 6 F CA -2.600 55.441 58.000 0.068 0.000 1.053 6 F CB 0.701 39.761 39.000 0.100 0.000 1.209 6 F HN -0.282 nan 8.300 nan 0.000 0.502 7 P HA 0.193 nan 4.420 nan 0.000 0.252 7 P C -1.021 176.353 177.300 0.125 0.000 1.727 7 P CA 0.463 63.638 63.100 0.124 0.000 1.134 7 P CB -0.027 31.727 31.700 0.090 0.000 1.876 8 L N 2.405 123.699 121.223 0.119 0.000 2.365 8 L HA 0.424 4.765 4.340 0.001 0.000 0.273 8 L C 0.826 177.718 176.870 0.037 0.000 1.000 8 L CA -1.134 53.752 54.840 0.077 0.000 0.819 8 L CB 2.478 44.589 42.059 0.085 0.000 1.284 8 L HN 0.046 nan 8.230 nan 0.000 0.418 9 K N 2.680 123.086 120.400 0.009 0.000 2.380 9 K HA 0.063 4.383 4.320 0.001 0.000 0.267 9 K C -1.625 174.961 176.600 -0.024 0.000 0.990 9 K CA -1.272 55.008 56.287 -0.012 0.000 0.946 9 K CB 0.637 33.116 32.500 -0.035 0.000 0.937 9 K HN 0.263 nan 8.250 nan 0.000 0.491 10 P HA -0.191 nan 4.420 nan 0.000 0.216 10 P C 0.277 177.547 177.300 -0.050 0.000 1.150 10 P CA 1.389 64.473 63.100 -0.026 0.000 0.843 10 P CB 0.231 31.924 31.700 -0.011 0.000 0.787 11 E N -0.714 119.456 120.200 -0.051 0.000 2.153 11 E HA -0.134 4.217 4.350 0.001 0.000 0.194 11 E C 1.994 178.549 176.600 -0.075 0.000 0.988 11 E CA 0.901 57.268 56.400 -0.056 0.000 0.811 11 E CB -0.947 28.721 29.700 -0.053 0.000 0.746 11 E HN 0.295 nan 8.360 nan 0.000 0.466 12 I N 0.314 120.835 120.570 -0.081 0.000 2.233 12 I HA -0.225 3.945 4.170 0.001 0.000 0.243 12 I C 2.159 178.162 176.117 -0.191 0.000 1.093 12 I CA 0.867 62.101 61.300 -0.109 0.000 1.380 12 I CB -0.235 37.716 38.000 -0.081 0.000 1.067 12 I HN 0.092 nan 8.210 nan 0.000 0.413 13 L N 0.482 121.587 121.223 -0.197 0.000 2.012 13 L HA -0.242 4.098 4.340 0.001 0.000 0.210 13 L C 2.581 179.127 176.870 -0.539 0.000 1.073 13 L CA 1.615 56.234 54.840 -0.367 0.000 0.748 13 L CB -0.669 41.245 42.059 -0.243 0.000 0.891 13 L HN 0.281 nan 8.230 nan 0.000 0.431 14 E N -0.010 120.030 120.200 -0.267 0.000 2.085 14 E HA -0.255 4.096 4.350 0.001 0.000 0.194 14 E C 2.258 178.790 176.600 -0.114 0.000 0.994 14 E CA 1.252 57.571 56.400 -0.135 0.000 0.801 14 E CB -0.168 29.506 29.700 -0.044 0.000 0.743 14 E HN 0.534 nan 8.360 nan 0.000 0.453 15 A N 1.225 123.966 122.820 -0.133 0.000 1.898 15 A HA -0.144 4.177 4.320 0.001 0.000 0.216 15 A C 2.220 179.725 177.584 -0.132 0.000 1.181 15 A CA 0.952 52.926 52.037 -0.106 0.000 0.620 15 A CB -0.613 18.326 19.000 -0.102 0.000 0.819 15 A HN 0.111 nan 8.150 nan 0.000 0.442 16 L N -1.344 119.740 121.223 -0.232 0.000 2.012 16 L HA -0.254 4.087 4.340 0.001 0.000 0.210 16 L C 2.582 179.416 176.870 -0.061 0.000 1.073 16 L CA 1.930 56.618 54.840 -0.253 0.000 0.748 16 L CB -0.933 40.830 42.059 -0.493 0.000 0.891 16 L HN 0.546 nan 8.230 nan 0.000 0.431 17 H N -0.866 118.174 119.070 -0.051 0.000 2.353 17 H HA -0.128 4.428 4.556 0.000 0.000 0.300 17 H C 2.316 177.638 175.328 -0.009 0.000 1.090 17 H CA 0.573 56.619 56.048 -0.003 0.000 1.327 17 H CB -0.231 29.538 29.762 0.013 0.000 1.383 17 H HN 0.422 nan 8.280 nan 0.000 0.508 18 G N 0.810 109.671 108.800 0.102 0.000 2.475 18 G HA2 -0.281 3.680 3.960 0.001 0.000 0.220 18 G HA3 -0.281 3.680 3.960 0.001 0.000 0.220 18 G C 1.542 176.457 174.900 0.025 0.000 1.125 18 G CA 0.609 45.736 45.100 0.046 0.000 0.755 18 G HN 0.369 nan 8.290 nan 0.000 0.565 19 R N -0.233 120.274 120.500 0.011 0.000 2.310 19 R HA 0.304 4.645 4.340 0.001 0.000 0.202 19 R C 1.641 177.953 176.300 0.020 0.000 0.933 19 R CA 0.451 56.551 56.100 0.000 0.000 1.054 19 R CB 0.236 30.517 30.300 -0.031 0.000 0.985 19 R HN 0.362 nan 8.270 nan 0.000 0.489 20 G N 0.926 109.756 108.800 0.049 0.000 2.141 20 G HA2 -0.254 3.707 3.960 0.001 0.000 0.242 20 G HA3 -0.254 3.707 3.960 0.001 0.000 0.242 20 G C -0.067 174.887 174.900 0.091 0.000 0.982 20 G CA -0.405 44.730 45.100 0.058 0.000 0.662 20 G HN 0.180 nan 8.290 nan 0.000 0.527 21 L N 1.518 122.810 121.223 0.116 0.000 2.262 21 L HA 0.570 4.911 4.340 0.001 0.000 0.288 21 L C 1.484 178.576 176.870 0.369 0.000 1.035 21 L CA 0.152 55.106 54.840 0.190 0.000 0.820 21 L CB 1.473 43.570 42.059 0.064 0.000 1.204 21 L HN 0.340 nan 8.230 nan 0.000 0.424 22 T N -3.068 111.724 114.554 0.398 0.000 2.954 22 T HA 0.112 4.462 4.350 0.001 0.000 0.252 22 T C 0.657 175.511 174.700 0.257 0.000 0.983 22 T CA -0.021 62.332 62.100 0.422 0.000 0.941 22 T CB 0.520 69.492 68.868 0.173 0.000 1.141 22 T HN 0.366 nan 8.240 nan 0.000 0.500 23 T N 4.780 119.375 114.554 0.068 0.000 2.847 23 T HA 0.543 4.893 4.350 0.001 0.000 0.291 23 T C -2.981 171.465 174.700 -0.424 0.000 0.998 23 T CA -1.269 60.716 62.100 -0.192 0.000 0.967 23 T CB 1.953 70.787 68.868 -0.057 0.000 0.954 23 T HN 0.089 nan 8.240 nan 0.000 0.441 24 P HA 0.127 nan 4.420 nan 0.000 0.269 24 P C 0.469 177.631 177.300 -0.230 0.000 1.209 24 P CA -0.248 62.449 63.100 -0.672 0.000 0.776 24 P CB 0.237 31.489 31.700 -0.747 0.000 0.876 25 T N 0.079 114.572 114.554 -0.102 0.000 2.766 25 T HA 0.153 4.503 4.350 0.001 0.000 0.295 25 T C -1.708 172.969 174.700 -0.039 0.000 1.024 25 T CA -1.353 60.723 62.100 -0.041 0.000 1.018 25 T CB -0.499 68.367 68.868 -0.004 0.000 1.002 25 T HN 0.166 nan 8.240 nan 0.000 0.532 26 P HA -0.089 nan 4.420 nan 0.000 0.215 26 P C 1.653 178.963 177.300 0.015 0.000 1.163 26 P CA 0.795 63.897 63.100 0.004 0.000 0.894 26 P CB -0.068 31.640 31.700 0.014 0.000 0.791 27 I N -1.124 119.465 120.570 0.031 0.000 2.286 27 I HA -0.297 3.873 4.170 0.001 0.000 0.248 27 I C 2.182 178.327 176.117 0.047 0.000 1.115 27 I CA 1.585 62.922 61.300 0.062 0.000 1.392 27 I CB -0.199 37.867 38.000 0.110 0.000 1.065 27 I HN -0.055 nan 8.210 nan 0.000 0.418 28 Q N 0.401 120.203 119.800 0.004 0.000 2.046 28 Q HA -0.176 4.164 4.340 0.001 0.000 0.200 28 Q C 2.386 178.311 176.000 -0.125 0.000 0.975 28 Q CA 1.742 57.515 55.803 -0.050 0.000 0.836 28 Q CB -0.360 28.339 28.738 -0.065 0.000 0.896 28 Q HN 0.649 nan 8.270 nan 0.000 0.428 29 A N 1.226 123.983 122.820 -0.106 0.000 1.883 29 A HA -0.182 4.138 4.320 0.001 0.000 0.217 29 A C 2.294 179.925 177.584 0.079 0.000 1.186 29 A CA 1.836 53.859 52.037 -0.022 0.000 0.624 29 A CB -0.907 18.107 19.000 0.023 0.000 0.822 29 A HN 0.408 nan 8.150 nan 0.000 0.444 30 A N -0.708 122.144 122.820 0.053 0.000 1.929 30 A HA 0.298 4.618 4.320 0.001 0.000 0.216 30 A C 2.427 180.053 177.584 0.070 0.000 1.176 30 A CA 1.823 53.899 52.037 0.065 0.000 0.628 30 A CB -0.756 18.272 19.000 0.046 0.000 0.816 30 A HN 0.971 nan 8.150 nan 0.000 0.444 31 A N -0.409 122.447 122.820 0.059 0.000 1.903 31 A HA 0.158 4.478 4.320 0.001 0.000 0.213 31 A C 2.116 179.745 177.584 0.075 0.000 1.185 31 A CA 1.035 53.114 52.037 0.070 0.000 0.628 31 A CB -0.513 18.547 19.000 0.101 0.000 0.830 31 A HN 0.411 nan 8.150 nan 0.000 0.446 32 L N -0.285 120.963 121.223 0.041 0.000 2.012 32 L HA -0.136 4.204 4.340 0.001 0.000 0.210 32 L C -0.496 176.478 176.870 0.173 0.000 1.073 32 L CA 1.626 56.490 54.840 0.039 0.000 0.748 32 L CB -1.342 40.572 42.059 -0.240 0.000 0.891 32 L HN 0.242 nan 8.230 nan 0.000 0.431 33 P HA -0.193 nan 4.420 nan 0.000 0.215 33 P C 1.902 179.279 177.300 0.128 0.000 1.157 33 P CA 1.494 64.725 63.100 0.218 0.000 0.868 33 P CB 0.084 31.892 31.700 0.181 0.000 0.788 34 L N -1.247 120.036 121.223 0.100 0.000 2.044 34 L HA -0.111 4.229 4.340 0.001 0.000 0.205 34 L C 2.530 179.441 176.870 0.069 0.000 1.075 34 L CA 1.492 56.373 54.840 0.069 0.000 0.747 34 L CB -1.180 40.910 42.059 0.051 0.000 0.903 34 L HN -0.074 nan 8.230 nan 0.000 0.435 35 A N 0.135 123.004 122.820 0.080 0.000 1.908 35 A HA -0.173 4.148 4.320 0.001 0.000 0.218 35 A C 2.174 179.809 177.584 0.084 0.000 1.181 35 A CA 1.469 53.556 52.037 0.084 0.000 0.627 35 A CB -0.757 18.307 19.000 0.106 0.000 0.818 35 A HN 0.389 nan 8.150 nan 0.000 0.445 36 L N -0.146 121.134 121.223 0.095 0.000 2.376 36 L HA -0.116 4.225 4.340 0.001 0.000 0.219 36 L C 2.056 178.972 176.870 0.077 0.000 1.133 36 L CA 1.288 56.184 54.840 0.093 0.000 0.816 36 L CB -0.385 41.747 42.059 0.123 0.000 0.933 36 L HN 0.708 nan 8.230 nan 0.000 0.449 37 E N -0.369 119.873 120.200 0.070 0.000 2.444 37 E HA 0.175 4.525 4.350 0.001 0.000 0.191 37 E C 1.181 177.808 176.600 0.044 0.000 1.041 37 E CA 0.475 56.907 56.400 0.053 0.000 0.883 37 E CB 0.362 30.091 29.700 0.048 0.000 1.024 37 E HN 0.219 nan 8.360 nan 0.000 0.470 38 G N 1.411 110.240 108.800 0.048 0.000 2.143 38 G HA2 -0.229 3.731 3.960 0.001 0.000 0.249 38 G HA3 -0.229 3.731 3.960 0.001 0.000 0.249 38 G C -0.055 174.864 174.900 0.032 0.000 0.981 38 G CA 0.021 45.145 45.100 0.040 0.000 0.665 38 G HN 0.092 nan 8.290 nan 0.000 0.528 39 K N 0.905 121.324 120.400 0.032 0.000 2.118 39 K HA 0.494 4.814 4.320 0.001 0.000 0.264 39 K C -0.047 176.562 176.600 0.014 0.000 1.000 39 K CA -0.727 55.573 56.287 0.021 0.000 0.929 39 K CB 0.755 33.268 32.500 0.021 0.000 1.021 39 K HN 0.149 nan 8.250 nan 0.000 0.463 40 D N 1.364 121.764 120.400 -0.001 0.000 2.341 40 D HA 0.391 5.032 4.640 0.001 0.000 0.245 40 D C -0.046 176.232 176.300 -0.036 0.000 1.106 40 D CA -0.052 53.936 54.000 -0.019 0.000 0.905 40 D CB 0.651 41.436 40.800 -0.025 0.000 1.202 40 D HN 0.186 nan 8.370 nan 0.000 0.426 41 L N 1.223 122.404 121.223 -0.070 0.000 2.465 41 L HA 0.514 4.854 4.340 0.001 0.000 0.257 41 L C -0.715 176.030 176.870 -0.208 0.000 0.988 41 L CA -0.840 53.935 54.840 -0.108 0.000 0.827 41 L CB 2.060 44.067 42.059 -0.087 0.000 1.397 41 L HN 0.156 nan 8.230 nan 0.000 0.410 42 I N 1.091 121.535 120.570 -0.211 0.000 2.389 42 I HA 0.470 4.640 4.170 0.001 0.000 0.288 42 I C 0.321 176.262 176.117 -0.293 0.000 0.999 42 I CA -0.369 60.760 61.300 -0.284 0.000 1.129 42 I CB 1.893 39.789 38.000 -0.173 0.000 1.288 42 I HN 0.637 nan 8.210 nan 0.000 0.444 43 G N 5.321 113.814 108.800 -0.512 0.000 2.347 43 G HA2 0.421 4.382 3.960 0.001 0.000 0.314 43 G HA3 0.421 4.382 3.960 0.001 0.000 0.314 43 G C -0.609 174.271 174.900 -0.035 0.000 1.126 43 G CA -0.362 44.588 45.100 -0.250 0.000 0.929 43 G HN 0.581 nan 8.290 nan 0.000 0.441 44 Q N 0.781 120.595 119.800 0.023 0.000 2.390 44 Q HA 0.582 4.922 4.340 0.001 0.000 0.249 44 Q C -0.151 175.909 176.000 0.100 0.000 0.996 44 Q CA -0.169 55.669 55.803 0.058 0.000 0.899 44 Q CB 1.591 30.346 28.738 0.029 0.000 1.216 44 Q HN 0.738 nan 8.270 nan 0.000 0.465 45 A N 3.055 125.962 122.820 0.145 0.000 2.583 45 A HA 0.677 4.997 4.320 0.001 0.000 0.292 45 A C -1.336 176.333 177.584 0.140 0.000 1.045 45 A CA -0.820 51.305 52.037 0.147 0.000 0.672 45 A CB 1.459 20.576 19.000 0.196 0.000 1.283 45 A HN 0.647 nan 8.150 nan 0.000 0.419 46 R N -0.463 120.094 120.500 0.095 0.000 2.930 46 R HA 0.705 5.046 4.340 0.001 0.000 0.257 46 R C -0.087 176.241 176.300 0.046 0.000 1.107 46 R CA -0.570 55.575 56.100 0.074 0.000 0.999 46 R CB 1.638 31.973 30.300 0.058 0.000 1.209 46 R HN 0.797 nan 8.270 nan 0.000 0.486 47 T N -0.636 113.935 114.554 0.030 0.000 2.946 47 T HA 0.212 4.562 4.350 0.001 0.000 0.312 47 T C 1.115 175.821 174.700 0.010 0.000 1.066 47 T CA 1.921 64.025 62.100 0.008 0.000 1.138 47 T CB 0.129 68.998 68.868 0.002 0.000 1.014 47 T HN 0.769 nan 8.240 nan 0.000 0.544 48 G N 2.749 111.549 108.800 0.001 0.000 2.253 48 G HA2 -0.277 3.684 3.960 0.001 0.000 0.209 48 G HA3 -0.277 3.684 3.960 0.001 0.000 0.209 48 G C 0.981 175.885 174.900 0.007 0.000 0.997 48 G CA 0.817 45.919 45.100 0.004 0.000 0.640 48 G HN 1.235 nan 8.290 nan 0.000 0.496 49 T N -1.345 113.215 114.554 0.011 0.000 3.065 49 T HA 0.439 4.789 4.350 0.001 0.000 0.252 49 T C 2.253 176.957 174.700 0.008 0.000 1.099 49 T CA 1.642 63.754 62.100 0.019 0.000 1.063 49 T CB 0.382 69.277 68.868 0.044 0.000 0.948 49 T HN 2.209 nan 8.240 nan 0.000 0.506 50 G N 2.745 111.535 108.800 -0.018 0.000 2.137 50 G HA2 -0.329 3.631 3.960 0.001 0.000 0.237 50 G HA3 -0.329 3.631 3.960 0.001 0.000 0.237 50 G C 0.711 175.559 174.900 -0.088 0.000 1.002 50 G CA 0.505 45.579 45.100 -0.042 0.000 0.702 50 G HN 0.783 nan 8.290 nan 0.000 0.515 51 K N -0.837 119.501 120.400 -0.102 0.000 2.209 51 K HA -0.066 4.254 4.320 0.001 0.000 0.204 51 K C 2.104 178.425 176.600 -0.465 0.000 1.048 51 K CA 1.876 58.046 56.287 -0.196 0.000 0.940 51 K CB -0.554 31.827 32.500 -0.198 0.000 0.729 51 K HN 0.266 nan 8.250 nan 0.000 0.451 52 T N 2.237 116.506 114.554 -0.474 0.000 2.708 52 T HA -0.083 4.268 4.350 0.001 0.000 0.266 52 T C 1.825 175.961 174.700 -0.941 0.000 1.037 52 T CA 1.321 62.904 62.100 -0.863 0.000 1.146 52 T CB -0.229 68.346 68.868 -0.489 0.000 0.865 52 T HN 0.145 nan 8.240 nan 0.000 0.435 53 L N 0.666 121.605 121.223 -0.474 0.000 2.275 53 L HA 0.010 4.350 4.340 0.001 0.000 0.215 53 L C 2.934 179.659 176.870 -0.242 0.000 1.119 53 L CA 0.603 55.242 54.840 -0.335 0.000 0.790 53 L CB -0.581 41.361 42.059 -0.195 0.000 0.919 53 L HN 0.266 nan 8.230 nan 0.000 0.443 54 A N 0.706 123.410 122.820 -0.194 0.000 1.978 54 A HA -0.231 4.089 4.320 0.001 0.000 0.220 54 A C 1.953 179.608 177.584 0.118 0.000 1.170 54 A CA 1.935 53.974 52.037 0.003 0.000 0.636 54 A CB -0.608 18.471 19.000 0.132 0.000 0.810 54 A HN 0.601 nan 8.150 nan 0.000 0.448 55 F N -2.826 117.135 119.950 0.019 0.000 2.622 55 F HA 0.580 5.108 4.527 0.000 0.000 0.288 55 F C 2.109 177.913 175.800 0.007 0.000 1.120 55 F CA 0.303 58.339 58.000 0.059 0.000 1.423 55 F CB -0.343 38.722 39.000 0.108 0.000 1.127 55 F HN 0.113 nan 8.300 nan 0.000 0.588 56 A N 2.055 124.713 122.820 -0.271 0.000 1.898 56 A HA -0.009 4.312 4.320 0.001 0.000 0.216 56 A C 2.243 179.794 177.584 -0.055 0.000 1.181 56 A CA 1.559 53.517 52.037 -0.133 0.000 0.620 56 A CB -1.117 17.699 19.000 -0.307 0.000 0.819 56 A HN 0.503 nan 8.150 nan 0.000 0.442 57 L N -0.385 120.788 121.223 -0.084 0.000 2.012 57 L HA -0.140 4.200 4.340 0.001 0.000 0.210 57 L C -0.447 176.434 176.870 0.018 0.000 1.073 57 L CA 1.693 56.505 54.840 -0.048 0.000 0.748 57 L CB -1.441 40.576 42.059 -0.069 0.000 0.891 57 L HN 0.254 nan 8.230 nan 0.000 0.431 58 P HA -0.166 nan 4.420 nan 0.000 0.216 58 P C 1.800 179.148 177.300 0.080 0.000 1.150 58 P CA 1.526 64.674 63.100 0.079 0.000 0.837 58 P CB 0.017 31.781 31.700 0.107 0.000 0.786 59 I N -0.527 120.097 120.570 0.090 0.000 2.202 59 I HA -0.234 3.937 4.170 0.001 0.000 0.242 59 I C 2.393 178.547 176.117 0.063 0.000 1.091 59 I CA 1.476 62.823 61.300 0.078 0.000 1.368 59 I CB -0.869 37.186 38.000 0.091 0.000 1.058 59 I HN -0.093 nan 8.210 nan 0.000 0.410 60 A N 0.433 123.284 122.820 0.053 0.000 1.908 60 A HA -0.273 4.048 4.320 0.001 0.000 0.218 60 A C 2.219 179.881 177.584 0.130 0.000 1.181 60 A CA 2.181 54.268 52.037 0.082 0.000 0.627 60 A CB -0.531 18.497 19.000 0.047 0.000 0.818 60 A HN 0.423 nan 8.150 nan 0.000 0.445 61 E N -0.135 120.113 120.200 0.080 0.000 2.107 61 E HA -0.136 4.215 4.350 0.001 0.000 0.191 61 E C 2.161 178.804 176.600 0.071 0.000 0.982 61 E CA 1.383 57.824 56.400 0.068 0.000 0.809 61 E CB -0.238 29.496 29.700 0.056 0.000 0.756 61 E HN 0.569 nan 8.360 nan 0.000 0.459 62 R N -0.393 120.152 120.500 0.074 0.000 2.073 62 R HA 0.066 4.406 4.340 0.001 0.000 0.229 62 R C 0.174 176.517 176.300 0.072 0.000 1.120 62 R CA 0.604 56.742 56.100 0.064 0.000 0.967 62 R CB -0.084 30.252 30.300 0.060 0.000 0.862 62 R HN 0.156 nan 8.270 nan 0.000 0.436 63 L N 2.115 123.398 121.223 0.099 0.000 2.260 63 L HA 0.352 4.692 4.340 0.001 0.000 0.289 63 L C 0.054 177.035 176.870 0.186 0.000 1.057 63 L CA -0.829 54.075 54.840 0.108 0.000 0.811 63 L CB 1.458 43.561 42.059 0.073 0.000 1.184 63 L HN 0.184 nan 8.230 nan 0.000 0.429 64 A N 6.695 129.584 122.820 0.116 0.000 2.366 64 A HA 0.587 4.907 4.320 0.001 0.000 0.249 64 A C -2.094 175.586 177.584 0.161 0.000 1.084 64 A CA -1.056 51.043 52.037 0.102 0.000 0.794 64 A CB -0.245 18.781 19.000 0.042 0.000 1.034 64 A HN 0.494 nan 8.150 nan 0.000 0.491 65 P HA 0.277 nan 4.420 nan 0.000 0.272 65 P C -0.415 176.930 177.300 0.076 0.000 1.240 65 P CA -0.069 63.134 63.100 0.171 0.000 0.791 65 P CB 1.112 32.907 31.700 0.158 0.000 0.978 66 S N -0.021 115.710 115.700 0.052 0.000 2.536 66 S HA 0.237 4.708 4.470 0.001 0.000 0.271 66 S C 0.049 174.660 174.600 0.019 0.000 1.134 66 S CA -0.580 57.637 58.200 0.028 0.000 0.897 66 S CB 1.061 64.273 63.200 0.020 0.000 1.094 66 S HN 0.276 nan 8.310 nan 0.000 0.473 67 Q N 1.716 121.523 119.800 0.013 0.000 2.247 67 Q HA 0.194 4.534 4.340 0.001 0.000 0.204 67 Q C 0.118 176.119 176.000 0.002 0.000 0.872 67 Q CA -0.054 55.753 55.803 0.007 0.000 0.951 67 Q CB -0.009 28.733 28.738 0.007 0.000 1.099 67 Q HN 0.831 nan 8.270 nan 0.000 0.501 68 E N 2.066 122.267 120.200 0.001 0.000 2.498 68 E HA -0.014 4.336 4.350 0.001 0.000 0.252 68 E C -0.512 176.084 176.600 -0.007 0.000 1.025 68 E CA -0.099 56.300 56.400 -0.002 0.000 0.938 68 E CB 0.505 30.205 29.700 -0.001 0.000 0.947 68 E HN 0.040 nan 8.360 nan 0.000 0.478 69 R N 2.812 123.307 120.500 -0.008 0.000 2.570 69 R HA 0.087 4.428 4.340 0.001 0.000 0.277 69 R C 1.067 177.358 176.300 -0.015 0.000 1.039 69 R CA 0.931 57.024 56.100 -0.013 0.000 1.065 69 R CB 0.422 30.715 30.300 -0.012 0.000 0.964 69 R HN 0.943 nan 8.270 nan 0.000 0.428 70 G N 2.181 110.969 108.800 -0.021 0.000 2.168 70 G HA2 -0.373 3.587 3.960 0.001 0.000 0.263 70 G HA3 -0.373 3.587 3.960 0.001 0.000 0.263 70 G C 0.189 175.074 174.900 -0.024 0.000 0.977 70 G CA 0.627 45.711 45.100 -0.026 0.000 0.659 70 G HN 0.732 nan 8.290 nan 0.000 0.533 71 R N -0.192 120.296 120.500 -0.020 0.000 2.734 71 R HA 0.490 4.830 4.340 0.001 0.000 0.266 71 R C -0.147 176.140 176.300 -0.021 0.000 1.044 71 R CA -0.111 55.980 56.100 -0.016 0.000 1.128 71 R CB 0.554 30.848 30.300 -0.011 0.000 1.010 71 R HN 0.013 nan 8.270 nan 0.000 0.461 72 K N 2.044 122.434 120.400 -0.017 0.000 2.098 72 K HA 0.357 4.677 4.320 0.001 0.000 0.261 72 K C -2.173 174.418 176.600 -0.016 0.000 0.987 72 K CA -2.584 53.692 56.287 -0.019 0.000 0.916 72 K CB 0.762 33.253 32.500 -0.015 0.000 1.039 72 K HN 0.567 nan 8.250 nan 0.000 0.455 73 P HA 0.226 nan 4.420 nan 0.000 0.271 73 P C -0.216 177.078 177.300 -0.009 0.000 1.218 73 P CA -0.136 62.954 63.100 -0.016 0.000 0.780 73 P CB 0.756 32.445 31.700 -0.019 0.000 0.901 74 R N 0.802 121.299 120.500 -0.005 0.000 2.365 74 R HA 0.415 4.755 4.340 0.001 0.000 0.223 74 R C 0.359 176.661 176.300 0.004 0.000 0.899 74 R CA 0.045 56.146 56.100 0.002 0.000 1.059 74 R CB 0.699 31.003 30.300 0.008 0.000 1.086 74 R HN 0.536 nan 8.270 nan 0.000 0.522 75 A N 1.039 123.859 122.820 -0.000 0.000 2.449 75 A HA 0.604 4.924 4.320 0.001 0.000 0.302 75 A C -1.785 175.794 177.584 -0.009 0.000 1.048 75 A CA -0.603 51.435 52.037 0.002 0.000 0.708 75 A CB 1.589 20.598 19.000 0.015 0.000 1.274 75 A HN 0.087 nan 8.150 nan 0.000 0.410 76 L N 2.476 123.686 121.223 -0.021 0.000 2.381 76 L HA 0.771 5.111 4.340 0.001 0.000 0.274 76 L C -1.411 175.422 176.870 -0.061 0.000 0.988 76 L CA -0.376 54.443 54.840 -0.035 0.000 0.824 76 L CB 2.118 44.152 42.059 -0.041 0.000 1.263 76 L HN 0.459 nan 8.230 nan 0.000 0.410 77 V N 6.176 126.052 119.914 -0.065 0.000 2.444 77 V HA 0.484 4.605 4.120 0.001 0.000 0.294 77 V C -0.180 175.859 176.094 -0.092 0.000 1.022 77 V CA -0.555 61.672 62.300 -0.121 0.000 0.850 77 V CB 1.597 33.356 31.823 -0.108 0.000 0.992 77 V HN 0.615 nan 8.190 nan 0.000 0.426 78 L N 3.967 125.126 121.223 -0.106 0.000 2.309 78 L HA 0.760 5.100 4.340 0.001 0.000 0.282 78 L C 0.183 177.016 176.870 -0.062 0.000 1.036 78 L CA 0.035 54.826 54.840 -0.082 0.000 0.806 78 L CB 1.880 43.894 42.059 -0.075 0.000 1.220 78 L HN 0.682 nan 8.230 nan 0.000 0.429 79 T N 2.067 116.591 114.554 -0.050 0.000 2.883 79 T HA 0.452 4.803 4.350 0.001 0.000 0.301 79 T C -2.192 172.501 174.700 -0.013 0.000 1.158 79 T CA -1.468 60.626 62.100 -0.010 0.000 1.007 79 T CB 2.096 70.967 68.868 0.005 0.000 1.186 79 T HN 0.305 nan 8.240 nan 0.000 0.499 80 P HA 0.123 nan 4.420 nan 0.000 0.220 80 P C 0.524 177.901 177.300 0.129 0.000 1.152 80 P CA 0.765 63.948 63.100 0.139 0.000 0.812 80 P CB -0.023 31.788 31.700 0.184 0.000 0.792 81 T N -4.831 109.761 114.554 0.064 0.000 2.901 81 T HA 0.429 4.779 4.350 0.001 0.000 0.293 81 T C 1.020 175.707 174.700 -0.021 0.000 1.084 81 T CA -0.950 61.176 62.100 0.043 0.000 1.008 81 T CB 2.430 71.319 68.868 0.034 0.000 1.170 81 T HN -0.175 nan 8.240 nan 0.000 0.509 82 R N 0.489 120.953 120.500 -0.060 0.000 2.096 82 R HA -0.189 4.151 4.340 0.001 0.000 0.240 82 R C 2.144 178.270 176.300 -0.290 0.000 1.139 82 R CA 2.308 58.240 56.100 -0.280 0.000 0.952 82 R CB -0.421 29.700 30.300 -0.297 0.000 0.854 82 R HN 0.917 nan 8.270 nan 0.000 0.436 83 E N -0.042 120.064 120.200 -0.156 0.000 2.058 83 E HA -0.239 4.112 4.350 0.001 0.000 0.194 83 E C 1.931 178.476 176.600 -0.092 0.000 0.997 83 E CA 1.492 57.821 56.400 -0.119 0.000 0.801 83 E CB -0.119 29.543 29.700 -0.062 0.000 0.746 83 E HN 0.314 nan 8.360 nan 0.000 0.450 84 L N 0.544 121.734 121.223 -0.056 0.000 2.109 84 L HA 0.046 4.386 4.340 0.001 0.000 0.207 84 L C 2.194 179.051 176.870 -0.022 0.000 1.086 84 L CA 1.934 56.760 54.840 -0.023 0.000 0.760 84 L CB -0.691 41.373 42.059 0.008 0.000 0.910 84 L HN 0.194 nan 8.230 nan 0.000 0.437 85 A N -0.373 122.423 122.820 -0.041 0.000 1.902 85 A HA -0.184 4.136 4.320 0.001 0.000 0.217 85 A C 2.253 179.822 177.584 -0.026 0.000 1.181 85 A CA 2.054 54.084 52.037 -0.011 0.000 0.623 85 A CB -0.874 18.143 19.000 0.028 0.000 0.818 85 A HN 0.483 nan 8.150 nan 0.000 0.443 86 L N -1.018 120.138 121.223 -0.110 0.000 2.017 86 L HA -0.266 4.074 4.340 0.001 0.000 0.208 86 L C 2.931 179.775 176.870 -0.044 0.000 1.073 86 L CA 1.714 56.502 54.840 -0.088 0.000 0.745 86 L CB -0.666 41.297 42.059 -0.159 0.000 0.894 86 L HN 0.476 nan 8.230 nan 0.000 0.432 87 Q N -0.625 119.148 119.800 -0.046 0.000 2.061 87 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 87 Q C 2.350 178.336 176.000 -0.023 0.000 0.984 87 Q CA 1.723 57.505 55.803 -0.035 0.000 0.846 87 Q CB -0.264 28.454 28.738 -0.033 0.000 0.902 87 Q HN 0.327 nan 8.270 nan 0.000 0.421 88 V N 0.830 120.747 119.914 0.005 0.000 2.307 88 V HA -0.271 3.849 4.120 0.001 0.000 0.245 88 V C 2.251 178.362 176.094 0.029 0.000 1.045 88 V CA 1.756 64.079 62.300 0.039 0.000 1.024 88 V CB -1.018 30.887 31.823 0.137 0.000 0.651 88 V HN 0.424 nan 8.190 nan 0.000 0.449 89 A N -0.321 122.517 122.820 0.030 0.000 1.908 89 A HA -0.234 4.086 4.320 0.001 0.000 0.218 89 A C 2.486 180.069 177.584 -0.002 0.000 1.181 89 A CA 2.356 54.407 52.037 0.024 0.000 0.627 89 A CB -0.737 18.286 19.000 0.038 0.000 0.818 89 A HN 0.515 nan 8.150 nan 0.000 0.445 90 S N -0.687 115.006 115.700 -0.013 0.000 2.359 90 S HA -0.173 4.297 4.470 0.001 0.000 0.224 90 S C 1.990 176.564 174.600 -0.043 0.000 1.035 90 S CA 1.677 59.861 58.200 -0.026 0.000 1.018 90 S CB -0.266 62.917 63.200 -0.029 0.000 0.876 90 S HN 0.711 nan 8.310 nan 0.000 0.448 91 E N 0.968 121.133 120.200 -0.057 0.000 2.107 91 E HA -0.036 4.315 4.350 0.001 0.000 0.191 91 E C 1.879 178.425 176.600 -0.090 0.000 0.982 91 E CA 0.466 56.812 56.400 -0.090 0.000 0.809 91 E CB -0.333 29.289 29.700 -0.131 0.000 0.756 91 E HN 0.295 nan 8.360 nan 0.000 0.459 92 L N 0.211 121.397 121.223 -0.061 0.000 2.046 92 L HA -0.119 4.221 4.340 0.001 0.000 0.208 92 L C 2.123 178.958 176.870 -0.059 0.000 1.077 92 L CA 2.073 56.884 54.840 -0.049 0.000 0.747 92 L CB -0.955 41.103 42.059 -0.003 0.000 0.896 92 L HN 0.141 nan 8.230 nan 0.000 0.432 93 T N -0.218 114.307 114.554 -0.049 0.000 2.788 93 T HA -0.177 4.174 4.350 0.001 0.000 0.268 93 T C 1.918 176.589 174.700 -0.048 0.000 1.044 93 T CA 1.249 63.319 62.100 -0.051 0.000 1.139 93 T CB -0.507 68.340 68.868 -0.035 0.000 0.867 93 T HN 0.518 nan 8.240 nan 0.000 0.454 94 A N 1.339 124.127 122.820 -0.054 0.000 1.908 94 A HA -0.079 4.241 4.320 0.001 0.000 0.218 94 A C 2.543 180.090 177.584 -0.062 0.000 1.181 94 A CA 2.000 54.003 52.037 -0.057 0.000 0.627 94 A CB -0.806 18.151 19.000 -0.071 0.000 0.818 94 A HN 0.535 nan 8.150 nan 0.000 0.445 95 V N -5.192 114.678 119.914 -0.073 0.000 3.590 95 V HA 0.634 4.754 4.120 0.001 0.000 0.265 95 V C 1.066 177.152 176.094 -0.013 0.000 1.239 95 V CA 0.733 62.992 62.300 -0.069 0.000 1.117 95 V CB -0.262 31.499 31.823 -0.104 0.000 0.818 95 V HN 0.818 nan 8.190 nan 0.000 0.451 96 A N 1.139 123.942 122.820 -0.028 0.000 3.355 96 A HA 0.637 4.957 4.320 0.001 0.000 0.290 96 A C -1.380 176.125 177.584 -0.132 0.000 0.973 96 A CA -0.670 51.329 52.037 -0.063 0.000 0.933 96 A CB 0.265 19.153 19.000 -0.186 0.000 1.138 96 A HN 0.339 nan 8.150 nan 0.000 0.490 97 P HA -0.188 nan 4.420 nan 0.000 0.225 97 P C 0.987 178.294 177.300 0.013 0.000 1.148 97 P CA 1.198 64.300 63.100 0.003 0.000 0.779 97 P CB -0.303 31.417 31.700 0.033 0.000 0.780 98 H N -1.218 117.843 119.070 -0.015 0.000 2.555 98 H HA 0.160 4.717 4.556 0.001 0.000 0.269 98 H C 0.486 175.810 175.328 -0.008 0.000 0.988 98 H CA 0.002 56.044 56.048 -0.011 0.000 1.178 98 H CB -0.662 29.094 29.762 -0.011 0.000 1.373 98 H HN 0.143 nan 8.280 nan 0.000 0.588 99 L N 1.506 122.492 121.223 -0.395 0.000 2.322 99 L HA 0.281 4.621 4.340 0.001 0.000 0.279 99 L C 0.168 176.959 176.870 -0.132 0.000 1.036 99 L CA -1.234 53.439 54.840 -0.277 0.000 0.807 99 L CB 1.750 43.597 42.059 -0.354 0.000 1.226 99 L HN -0.089 nan 8.230 nan 0.000 0.433 100 K N 2.231 122.583 120.400 -0.079 0.000 2.285 100 K HA 0.379 4.699 4.320 0.001 0.000 0.286 100 K C -1.140 175.431 176.600 -0.048 0.000 1.072 100 K CA -0.207 56.050 56.287 -0.050 0.000 0.913 100 K CB 0.780 33.259 32.500 -0.035 0.000 1.067 100 K HN 0.299 nan 8.250 nan 0.000 0.479 101 V N 5.391 125.282 119.914 -0.040 0.000 2.398 101 V HA 0.425 4.545 4.120 0.001 0.000 0.286 101 V C -0.628 175.461 176.094 -0.009 0.000 1.026 101 V CA -0.959 61.326 62.300 -0.025 0.000 0.868 101 V CB 1.700 33.509 31.823 -0.023 0.000 0.982 101 V HN 0.492 nan 8.190 nan 0.000 0.443 102 V N 4.182 124.094 119.914 -0.004 0.000 2.409 102 V HA 0.712 4.832 4.120 0.001 0.000 0.291 102 V C 0.379 176.490 176.094 0.027 0.000 1.020 102 V CA -0.614 61.687 62.300 0.001 0.000 0.848 102 V CB 1.716 33.525 31.823 -0.024 0.000 0.990 102 V HN 0.975 nan 8.190 nan 0.000 0.430 103 A N 4.918 127.777 122.820 0.065 0.000 2.301 103 A HA 0.780 5.101 4.320 0.001 0.000 0.298 103 A C -0.551 177.074 177.584 0.068 0.000 1.185 103 A CA -0.378 51.746 52.037 0.144 0.000 0.830 103 A CB 0.984 20.156 19.000 0.287 0.000 1.112 103 A HN 0.695 nan 8.150 nan 0.000 0.508 104 V N 4.087 124.046 119.914 0.076 0.000 2.443 104 V HA 0.620 4.740 4.120 0.001 0.000 0.293 104 V C -1.061 175.026 176.094 -0.012 0.000 1.021 104 V CA -0.246 62.017 62.300 -0.063 0.000 0.848 104 V CB 0.558 32.390 31.823 0.015 0.000 0.998 104 V HN 0.925 nan 8.190 nan 0.000 0.424 105 Y N 2.256 122.533 120.300 -0.037 0.000 2.656 105 Y HA 0.869 5.419 4.550 0.001 0.000 0.334 105 Y C 0.309 176.185 175.900 -0.040 0.000 1.179 105 Y CA -0.940 57.128 58.100 -0.053 0.000 1.050 105 Y CB 0.989 39.434 38.460 -0.025 0.000 1.308 105 Y HN 0.668 nan 8.280 nan 0.000 0.456 106 G N -0.309 108.588 108.800 0.162 0.000 2.621 106 G HA2 0.429 4.389 3.960 0.001 0.000 0.271 106 G HA3 0.429 4.389 3.960 0.001 0.000 0.271 106 G C 0.814 175.831 174.900 0.195 0.000 1.236 106 G CA -0.444 44.729 45.100 0.121 0.000 0.958 106 G HN 2.030 nan 8.290 nan 0.000 0.512 107 G N -2.153 106.730 108.800 0.137 0.000 2.143 107 G HA2 -0.026 3.934 3.960 0.001 0.000 0.248 107 G HA3 -0.026 3.934 3.960 0.001 0.000 0.248 107 G C 0.392 175.373 174.900 0.135 0.000 0.991 107 G CA 1.360 46.537 45.100 0.128 0.000 0.689 107 G HN 1.509 nan 8.290 nan 0.000 0.522 108 T N -1.721 112.909 114.554 0.126 0.000 2.754 108 T HA 0.703 5.053 4.350 0.001 0.000 0.296 108 T C 0.783 175.548 174.700 0.108 0.000 1.205 108 T CA 0.826 62.987 62.100 0.103 0.000 1.009 108 T CB 1.187 70.107 68.868 0.087 0.000 1.368 108 T HN 1.418 nan 8.240 nan 0.000 0.509 109 G N 0.427 109.284 108.800 0.096 0.000 2.569 109 G HA2 0.366 4.326 3.960 0.001 0.000 0.249 109 G HA3 0.366 4.326 3.960 0.001 0.000 0.249 109 G C 0.084 175.138 174.900 0.257 0.000 1.216 109 G CA -0.063 45.120 45.100 0.137 0.000 0.845 109 G HN 0.680 nan 8.290 nan 0.000 0.568 110 Y N 1.462 121.785 120.300 0.038 0.000 2.314 110 Y HA -0.025 4.526 4.550 0.000 0.000 0.293 110 Y C 2.816 178.748 175.900 0.053 0.000 1.129 110 Y CA 0.808 58.974 58.100 0.110 0.000 1.201 110 Y CB -0.773 37.770 38.460 0.138 0.000 0.999 110 Y HN 0.558 nan 8.280 nan 0.000 0.541 111 G N 0.303 109.209 108.800 0.177 0.000 2.514 111 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 111 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 111 G C 1.920 176.828 174.900 0.013 0.000 1.198 111 G CA 0.993 46.138 45.100 0.076 0.000 0.780 111 G HN 0.148 nan 8.290 nan 0.000 0.565 112 K N 0.540 120.944 120.400 0.007 0.000 2.009 112 K HA -0.112 4.208 4.320 0.001 0.000 0.210 112 K C 2.718 179.282 176.600 -0.061 0.000 1.049 112 K CA 1.516 57.790 56.287 -0.023 0.000 0.929 112 K CB -0.766 31.723 32.500 -0.018 0.000 0.714 112 K HN 0.503 nan 8.250 nan 0.000 0.440 113 Q N 0.456 120.210 119.800 -0.077 0.000 2.084 113 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 113 Q C 2.253 178.107 176.000 -0.243 0.000 0.978 113 Q CA 1.415 57.142 55.803 -0.125 0.000 0.844 113 Q CB -0.115 28.582 28.738 -0.068 0.000 0.898 113 Q HN 0.263 nan 8.270 nan 0.000 0.426 114 K N 0.566 120.781 120.400 -0.308 0.000 2.026 114 K HA -0.207 4.113 4.320 0.001 0.000 0.208 114 K C 1.853 178.314 176.600 -0.231 0.000 1.048 114 K CA 1.297 57.330 56.287 -0.424 0.000 0.929 114 K CB 0.191 32.505 32.500 -0.309 0.000 0.713 114 K HN 0.006 nan 8.250 nan 0.000 0.439 115 E N 0.473 120.593 120.200 -0.134 0.000 2.070 115 E HA -0.195 4.155 4.350 0.001 0.000 0.197 115 E C 1.826 178.370 176.600 -0.093 0.000 1.004 115 E CA 1.566 57.913 56.400 -0.089 0.000 0.805 115 E CB -0.544 29.124 29.700 -0.054 0.000 0.744 115 E HN 0.425 nan 8.360 nan 0.000 0.451 116 A N 0.552 123.314 122.820 -0.096 0.000 1.902 116 A HA -0.149 4.172 4.320 0.001 0.000 0.217 116 A C 2.360 179.888 177.584 -0.093 0.000 1.181 116 A CA 1.375 53.364 52.037 -0.080 0.000 0.623 116 A CB -0.735 18.224 19.000 -0.068 0.000 0.818 116 A HN 0.234 nan 8.150 nan 0.000 0.443 117 L N -1.061 120.079 121.223 -0.138 0.000 2.083 117 L HA -0.178 4.163 4.340 0.001 0.000 0.209 117 L C 2.340 179.142 176.870 -0.113 0.000 1.083 117 L CA 0.659 55.416 54.840 -0.139 0.000 0.752 117 L CB -0.547 41.382 42.059 -0.217 0.000 0.899 117 L HN 0.276 nan 8.230 nan 0.000 0.433 118 L N -0.451 120.700 121.223 -0.119 0.000 2.093 118 L HA -0.128 4.213 4.340 0.001 0.000 0.208 118 L C 2.631 179.465 176.870 -0.061 0.000 1.085 118 L CA 1.560 56.348 54.840 -0.087 0.000 0.755 118 L CB -0.844 41.165 42.059 -0.083 0.000 0.904 118 L HN 0.130 nan 8.230 nan 0.000 0.435 119 R N -0.407 120.058 120.500 -0.058 0.000 2.148 119 R HA 0.194 4.535 4.340 0.001 0.000 0.227 119 R C 0.528 176.805 176.300 -0.037 0.000 1.103 119 R CA 0.755 56.830 56.100 -0.042 0.000 0.983 119 R CB -0.218 30.059 30.300 -0.038 0.000 0.874 119 R HN 0.431 nan 8.270 nan 0.000 0.451 120 G N -0.592 108.183 108.800 -0.043 0.000 2.535 120 G HA2 0.301 4.262 3.960 0.001 0.000 0.662 120 G HA3 0.301 4.262 3.960 0.001 0.000 0.662 120 G C -1.601 173.277 174.900 -0.036 0.000 1.417 120 G CA -0.542 44.536 45.100 -0.035 0.000 0.866 120 G HN 0.353 nan 8.290 nan 0.000 0.647 121 A N 0.841 123.641 122.820 -0.034 0.000 2.574 121 A HA 0.839 5.159 4.320 0.001 0.000 0.297 121 A C 0.151 177.718 177.584 -0.028 0.000 1.062 121 A CA 0.141 52.158 52.037 -0.033 0.000 0.686 121 A CB 1.524 20.501 19.000 -0.039 0.000 1.285 121 A HN 0.508 nan 8.150 nan 0.000 0.403 122 D N 0.272 120.654 120.400 -0.031 0.000 2.394 122 D HA 0.370 5.011 4.640 0.001 0.000 0.226 122 D C 0.673 176.957 176.300 -0.026 0.000 0.990 122 D CA 1.578 55.560 54.000 -0.029 0.000 0.902 122 D CB 0.735 41.508 40.800 -0.045 0.000 1.038 122 D HN 0.799 nan 8.370 nan 0.000 0.499 123 A N 0.646 123.449 122.820 -0.029 0.000 2.422 123 A HA 0.580 4.900 4.320 0.001 0.000 0.302 123 A C -1.050 176.527 177.584 -0.012 0.000 1.041 123 A CA -0.506 51.521 52.037 -0.017 0.000 0.708 123 A CB 2.059 21.051 19.000 -0.014 0.000 1.257 123 A HN -0.094 nan 8.150 nan 0.000 0.414 124 V N 2.203 122.113 119.914 -0.007 0.000 2.448 124 V HA 0.497 4.618 4.120 0.001 0.000 0.295 124 V C -0.540 175.557 176.094 0.004 0.000 1.025 124 V CA -0.519 61.780 62.300 -0.002 0.000 0.859 124 V CB 1.697 33.515 31.823 -0.008 0.000 0.988 124 V HN 0.674 nan 8.190 nan 0.000 0.431 125 V N 4.388 124.316 119.914 0.022 0.000 2.334 125 V HA 0.862 4.982 4.120 0.001 0.000 0.281 125 V C 0.248 176.365 176.094 0.038 0.000 1.016 125 V CA -0.251 62.066 62.300 0.028 0.000 0.832 125 V CB 1.233 33.087 31.823 0.052 0.000 0.999 125 V HN 1.008 nan 8.190 nan 0.000 0.439 126 A N 3.338 126.160 122.820 0.002 0.000 2.498 126 A HA 0.889 5.209 4.320 0.001 0.000 0.298 126 A C 0.051 177.596 177.584 -0.064 0.000 1.075 126 A CA -0.504 51.527 52.037 -0.010 0.000 0.714 126 A CB 1.814 20.790 19.000 -0.040 0.000 1.299 126 A HN 0.823 nan 8.150 nan 0.000 0.407 127 T N -0.284 114.223 114.554 -0.080 0.000 2.910 127 T HA 0.482 4.833 4.350 0.001 0.000 0.293 127 T C -2.111 172.375 174.700 -0.358 0.000 1.015 127 T CA -1.311 60.657 62.100 -0.219 0.000 1.094 127 T CB 1.040 69.816 68.868 -0.154 0.000 0.968 127 T HN 0.248 nan 8.240 nan 0.000 0.521 128 P HA 0.100 nan 4.420 nan 0.000 0.220 128 P C 1.791 178.868 177.300 -0.371 0.000 1.152 128 P CA 0.755 63.558 63.100 -0.494 0.000 0.812 128 P CB -0.246 31.107 31.700 -0.579 0.000 0.792 129 G N 0.353 108.893 108.800 -0.433 0.000 2.414 129 G HA2 -0.258 3.702 3.960 0.001 0.000 0.215 129 G HA3 -0.258 3.702 3.960 0.001 0.000 0.215 129 G C 1.865 176.662 174.900 -0.172 0.000 1.188 129 G CA 0.702 45.721 45.100 -0.135 0.000 0.783 129 G HN 0.148 nan 8.290 nan 0.000 0.537 130 R N 1.061 121.417 120.500 -0.241 0.000 2.075 130 R HA 0.131 4.471 4.340 0.001 0.000 0.232 130 R C 2.749 178.760 176.300 -0.481 0.000 1.126 130 R CA 1.734 57.588 56.100 -0.410 0.000 0.963 130 R CB -0.844 29.210 30.300 -0.410 0.000 0.858 130 R HN 0.246 nan 8.270 nan 0.000 0.435 131 A N 0.398 123.046 122.820 -0.285 0.000 1.940 131 A HA -0.143 4.178 4.320 0.001 0.000 0.219 131 A C 2.029 179.542 177.584 -0.118 0.000 1.176 131 A CA 1.564 53.504 52.037 -0.161 0.000 0.631 131 A CB -0.666 18.265 19.000 -0.114 0.000 0.814 131 A HN 0.372 nan 8.150 nan 0.000 0.446 132 L N -0.141 121.006 121.223 -0.127 0.000 2.109 132 L HA -0.092 4.248 4.340 0.001 0.000 0.207 132 L C 1.581 178.420 176.870 -0.053 0.000 1.086 132 L CA 2.230 57.032 54.840 -0.064 0.000 0.760 132 L CB -0.614 41.420 42.059 -0.042 0.000 0.910 132 L HN 0.300 nan 8.230 nan 0.000 0.437 133 D N -1.040 119.290 120.400 -0.116 0.000 2.104 133 D HA -0.240 4.400 4.640 0.001 0.000 0.194 133 D C 2.085 178.385 176.300 0.001 0.000 0.994 133 D CA 1.643 55.591 54.000 -0.087 0.000 0.830 133 D CB -0.329 40.360 40.800 -0.186 0.000 0.959 133 D HN 0.340 nan 8.370 nan 0.000 0.452 134 Y N 0.329 120.568 120.300 -0.102 0.000 2.293 134 Y HA -0.036 4.514 4.550 0.001 0.000 0.291 134 Y C 2.205 178.069 175.900 -0.061 0.000 1.137 134 Y CA -0.081 57.956 58.100 -0.105 0.000 1.202 134 Y CB -0.958 37.410 38.460 -0.153 0.000 0.990 134 Y HN -0.031 nan 8.280 nan 0.000 0.537 135 L N 0.330 121.611 121.223 0.097 0.000 1.994 135 L HA -0.181 4.159 4.340 0.001 0.000 0.208 135 L C 2.519 179.416 176.870 0.045 0.000 1.071 135 L CA 1.733 56.603 54.840 0.049 0.000 0.745 135 L CB -0.557 41.514 42.059 0.021 0.000 0.892 135 L HN -0.005 nan 8.230 nan 0.000 0.431 136 R N -0.811 119.715 120.500 0.044 0.000 2.103 136 R HA -0.215 4.125 4.340 0.001 0.000 0.242 136 R C 2.242 178.573 176.300 0.053 0.000 1.142 136 R CA 2.181 58.307 56.100 0.043 0.000 0.960 136 R CB -0.335 29.990 30.300 0.042 0.000 0.858 136 R HN 0.610 nan 8.270 nan 0.000 0.439 137 Q N -1.423 118.424 119.800 0.077 0.000 2.297 137 Q HA -0.012 4.328 4.340 0.001 0.000 0.204 137 Q C 1.144 177.170 176.000 0.043 0.000 0.962 137 Q CA 0.905 56.753 55.803 0.075 0.000 0.879 137 Q CB 0.410 29.221 28.738 0.121 0.000 0.947 137 Q HN 0.646 nan 8.270 nan 0.000 0.462 138 G N -0.224 108.597 108.800 0.034 0.000 2.175 138 G HA2 -0.268 3.692 3.960 0.001 0.000 0.244 138 G HA3 -0.268 3.692 3.960 0.001 0.000 0.244 138 G C 0.833 175.724 174.900 -0.014 0.000 0.982 138 G CA 0.298 45.404 45.100 0.011 0.000 0.641 138 G HN 0.253 nan 8.290 nan 0.000 0.527 139 V N -0.175 119.725 119.914 -0.025 0.000 2.358 139 V HA 0.136 4.256 4.120 0.001 0.000 0.246 139 V C 1.439 177.467 176.094 -0.110 0.000 1.047 139 V CA 1.904 64.136 62.300 -0.114 0.000 1.035 139 V CB -0.107 31.562 31.823 -0.257 0.000 0.658 139 V HN 0.482 nan 8.190 nan 0.000 0.452 140 L N 1.497 122.699 121.223 -0.035 0.000 2.262 140 L HA 0.491 4.832 4.340 0.001 0.000 0.288 140 L C -0.727 176.139 176.870 -0.007 0.000 1.035 140 L CA -0.105 54.726 54.840 -0.016 0.000 0.820 140 L CB 0.948 43.035 42.059 0.047 0.000 1.204 140 L HN 0.075 nan 8.230 nan 0.000 0.424 141 D N 4.778 125.167 120.400 -0.018 0.000 2.303 141 D HA 0.253 4.894 4.640 0.001 0.000 0.236 141 D C 0.174 176.468 176.300 -0.010 0.000 1.068 141 D CA -0.198 53.795 54.000 -0.011 0.000 0.830 141 D CB 1.318 42.109 40.800 -0.015 0.000 1.109 141 D HN 0.647 nan 8.370 nan 0.000 0.496 142 L N 2.907 124.126 121.223 -0.006 0.000 2.769 142 L HA 0.054 4.394 4.340 0.001 0.000 0.240 142 L C 1.973 178.841 176.870 -0.003 0.000 1.163 142 L CA -0.068 54.768 54.840 -0.007 0.000 0.962 142 L CB 0.088 42.141 42.059 -0.010 0.000 1.258 142 L HN 0.338 nan 8.230 nan 0.000 0.513 143 S N -0.442 115.257 115.700 -0.001 0.000 2.481 143 S HA -0.037 4.434 4.470 0.001 0.000 0.231 143 S C 1.695 176.296 174.600 0.003 0.000 0.996 143 S CA 0.349 58.551 58.200 0.003 0.000 0.942 143 S CB -0.035 63.166 63.200 0.003 0.000 0.768 143 S HN 0.367 nan 8.310 nan 0.000 0.520 144 R N 0.877 121.377 120.500 0.000 0.000 2.472 144 R HA 0.397 4.737 4.340 0.001 0.000 0.279 144 R C -0.319 175.983 176.300 0.002 0.000 0.953 144 R CA -0.181 55.920 56.100 0.002 0.000 1.088 144 R CB -0.425 29.875 30.300 0.000 0.000 1.197 144 R HN 0.317 nan 8.270 nan 0.000 0.536 145 V N 2.507 122.421 119.914 0.000 0.000 2.540 145 V HA -0.060 4.061 4.120 0.001 0.000 0.297 145 V C 1.315 177.412 176.094 0.005 0.000 1.024 145 V CA 0.830 63.130 62.300 -0.001 0.000 1.105 145 V CB 0.755 32.573 31.823 -0.007 0.000 0.938 145 V HN 0.293 nan 8.190 nan 0.000 0.482 146 E N 3.186 123.391 120.200 0.009 0.000 2.340 146 E HA 0.164 4.514 4.350 0.001 0.000 0.198 146 E C -0.381 176.229 176.600 0.017 0.000 0.961 146 E CA 0.300 56.709 56.400 0.015 0.000 0.905 146 E CB 1.044 30.756 29.700 0.020 0.000 0.884 146 E HN 0.536 nan 8.360 nan 0.000 0.491 147 V N 1.078 121.000 119.914 0.014 0.000 2.623 147 V HA 0.589 4.710 4.120 0.001 0.000 0.304 147 V C -0.923 175.167 176.094 -0.006 0.000 1.054 147 V CA -0.959 61.350 62.300 0.015 0.000 0.882 147 V CB 1.663 33.508 31.823 0.036 0.000 1.002 147 V HN 0.102 nan 8.190 nan 0.000 0.424 148 A N 4.448 127.255 122.820 -0.020 0.000 2.330 148 A HA 0.908 5.228 4.320 0.001 0.000 0.313 148 A C -0.936 176.604 177.584 -0.074 0.000 1.124 148 A CA -0.561 51.445 52.037 -0.051 0.000 0.774 148 A CB 1.582 20.548 19.000 -0.056 0.000 1.198 148 A HN 0.725 nan 8.150 nan 0.000 0.465 149 V N 3.106 122.944 119.914 -0.126 0.000 2.495 149 V HA 0.429 4.549 4.120 0.001 0.000 0.298 149 V C -0.823 175.163 176.094 -0.181 0.000 1.031 149 V CA -0.411 61.770 62.300 -0.197 0.000 0.871 149 V CB 1.461 32.985 31.823 -0.498 0.000 0.988 149 V HN 0.724 nan 8.190 nan 0.000 0.432 150 L N 3.970 125.131 121.223 -0.103 0.000 2.283 150 L HA 0.458 4.798 4.340 0.001 0.000 0.281 150 L C -0.193 176.695 176.870 0.029 0.000 1.033 150 L CA 0.020 54.832 54.840 -0.048 0.000 0.848 150 L CB 0.972 43.005 42.059 -0.045 0.000 1.226 150 L HN 0.635 nan 8.230 nan 0.000 0.429 151 D N 3.464 123.846 120.400 -0.031 0.000 2.277 151 D HA 0.219 4.859 4.640 0.001 0.000 0.249 151 D C 0.024 176.385 176.300 0.102 0.000 1.134 151 D CA 0.094 54.105 54.000 0.019 0.000 0.863 151 D CB 0.746 41.505 40.800 -0.069 0.000 1.143 151 D HN 0.361 nan 8.370 nan 0.000 0.458 152 E N 2.184 122.479 120.200 0.158 0.000 2.287 152 E HA -0.226 4.125 4.350 0.001 0.000 0.229 152 E C 0.669 177.373 176.600 0.174 0.000 1.194 152 E CA 0.726 57.215 56.400 0.149 0.000 0.704 152 E CB -1.764 28.003 29.700 0.112 0.000 1.216 152 E HN 0.570 nan 8.360 nan 0.000 0.381 153 A N 0.229 123.168 122.820 0.197 0.000 1.940 153 A HA -0.230 4.090 4.320 0.001 0.000 0.219 153 A C 1.748 179.537 177.584 0.341 0.000 1.176 153 A CA 1.893 54.100 52.037 0.283 0.000 0.631 153 A CB -0.049 19.065 19.000 0.191 0.000 0.814 153 A HN 0.240 nan 8.150 nan 0.000 0.446 154 D N -0.664 119.874 120.400 0.229 0.000 2.144 154 D HA -0.145 4.496 4.640 0.001 0.000 0.199 154 D C 1.847 178.228 176.300 0.136 0.000 0.984 154 D CA 1.543 55.656 54.000 0.188 0.000 0.834 154 D CB -0.336 40.542 40.800 0.130 0.000 0.955 154 D HN 0.754 nan 8.370 nan 0.000 0.465 155 E N -0.144 120.132 120.200 0.128 0.000 2.072 155 E HA -0.098 4.252 4.350 0.001 0.000 0.191 155 E C 2.097 178.763 176.600 0.109 0.000 0.985 155 E CA 0.594 57.051 56.400 0.096 0.000 0.801 155 E CB 0.024 29.781 29.700 0.095 0.000 0.750 155 E HN 0.156 nan 8.360 nan 0.000 0.452 156 M N 0.156 119.869 119.600 0.188 0.000 2.108 156 M HA -0.164 4.316 4.480 0.001 0.000 0.261 156 M C 2.376 178.690 176.300 0.023 0.000 1.066 156 M CA 0.939 56.398 55.300 0.264 0.000 1.107 156 M CB -0.260 32.536 32.600 0.328 0.000 1.356 156 M HN 0.262 nan 8.290 nan 0.000 0.406 157 L N 0.502 121.689 121.223 -0.059 0.000 1.994 157 L HA -0.168 4.172 4.340 0.001 0.000 0.208 157 L C 2.685 179.428 176.870 -0.212 0.000 1.071 157 L CA 2.389 57.051 54.840 -0.296 0.000 0.745 157 L CB -0.830 41.175 42.059 -0.090 0.000 0.892 157 L HN 0.373 nan 8.230 nan 0.000 0.431 158 S N -1.168 114.471 115.700 -0.102 0.000 2.442 158 S HA -0.195 4.276 4.470 0.001 0.000 0.236 158 S C 1.787 176.286 174.600 -0.169 0.000 1.007 158 S CA 1.480 59.618 58.200 -0.103 0.000 0.965 158 S CB -0.623 62.552 63.200 -0.042 0.000 0.773 158 S HN 0.567 nan 8.310 nan 0.000 0.504 159 M N 0.529 119.983 119.600 -0.242 0.000 2.495 159 M HA 0.285 4.765 4.480 0.001 0.000 0.237 159 M C 1.399 177.305 176.300 -0.657 0.000 1.131 159 M CA 0.572 55.620 55.300 -0.419 0.000 1.032 159 M CB 0.363 32.699 32.600 -0.439 0.000 1.513 159 M HN 0.597 nan 8.290 nan 0.000 0.488 160 G N 0.207 108.698 108.800 -0.515 0.000 2.130 160 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 160 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 160 G C 0.088 174.745 174.900 -0.404 0.000 0.999 160 G CA -0.496 44.341 45.100 -0.438 0.000 0.686 160 G HN 0.404 nan 8.290 nan 0.000 0.515 161 F N 1.601 121.426 119.950 -0.208 0.000 2.692 161 F HA 0.204 4.732 4.527 0.001 0.000 0.303 161 F C 2.204 177.859 175.800 -0.241 0.000 1.114 161 F CA 0.258 58.158 58.000 -0.168 0.000 1.361 161 F CB -0.089 38.855 39.000 -0.092 0.000 1.063 161 F HN 0.577 nan 8.300 nan 0.000 0.550 162 E N 0.248 120.248 120.200 -0.333 0.000 2.058 162 E HA -0.269 4.082 4.350 0.001 0.000 0.194 162 E C 1.207 177.797 176.600 -0.017 0.000 0.997 162 E CA 1.957 58.021 56.400 -0.561 0.000 0.801 162 E CB -0.456 28.641 29.700 -1.005 0.000 0.746 162 E HN 0.354 nan 8.360 nan 0.000 0.450 163 E N 1.086 121.282 120.200 -0.007 0.000 2.072 163 E HA -0.145 4.205 4.350 0.001 0.000 0.191 163 E C 1.970 178.622 176.600 0.086 0.000 0.985 163 E CA 1.417 57.855 56.400 0.063 0.000 0.801 163 E CB -0.023 29.696 29.700 0.033 0.000 0.750 163 E HN 0.310 nan 8.360 nan 0.000 0.452 164 E N 0.153 120.406 120.200 0.088 0.000 2.047 164 E HA -0.110 4.240 4.350 0.001 0.000 0.191 164 E C 2.095 178.721 176.600 0.043 0.000 0.987 164 E CA 0.804 57.239 56.400 0.059 0.000 0.799 164 E CB -0.272 29.463 29.700 0.057 0.000 0.752 164 E HN 0.031 nan 8.360 nan 0.000 0.449 165 V N 1.256 121.230 119.914 0.101 0.000 2.295 165 V HA -0.289 3.831 4.120 0.001 0.000 0.246 165 V C 1.970 178.081 176.094 0.027 0.000 1.049 165 V CA 2.083 64.448 62.300 0.108 0.000 1.024 165 V CB -0.488 31.532 31.823 0.327 0.000 0.648 165 V HN 0.277 nan 8.190 nan 0.000 0.447 166 E N 0.254 120.526 120.200 0.120 0.000 2.085 166 E HA -0.211 4.139 4.350 0.001 0.000 0.194 166 E C 2.307 178.885 176.600 -0.035 0.000 0.994 166 E CA 1.384 57.792 56.400 0.013 0.000 0.801 166 E CB -0.366 29.486 29.700 0.253 0.000 0.743 166 E HN 0.610 nan 8.360 nan 0.000 0.453 167 A N 0.948 123.786 122.820 0.029 0.000 1.930 167 A HA -0.134 4.186 4.320 0.001 0.000 0.217 167 A C 2.179 179.752 177.584 -0.017 0.000 1.175 167 A CA 0.975 53.028 52.037 0.027 0.000 0.627 167 A CB -0.544 18.478 19.000 0.036 0.000 0.815 167 A HN 0.111 nan 8.150 nan 0.000 0.443 168 L N -0.596 120.599 121.223 -0.046 0.000 2.017 168 L HA -0.168 4.172 4.340 0.001 0.000 0.208 168 L C 2.552 179.362 176.870 -0.099 0.000 1.073 168 L CA 1.076 55.879 54.840 -0.062 0.000 0.745 168 L CB -0.524 41.494 42.059 -0.068 0.000 0.894 168 L HN 0.361 nan 8.230 nan 0.000 0.432 169 L N -1.095 120.004 121.223 -0.206 0.000 2.046 169 L HA -0.205 4.135 4.340 0.001 0.000 0.208 169 L C 2.675 179.463 176.870 -0.137 0.000 1.077 169 L CA 1.086 55.748 54.840 -0.298 0.000 0.747 169 L CB -0.562 41.047 42.059 -0.749 0.000 0.896 169 L HN 0.192 nan 8.230 nan 0.000 0.432 170 S N -0.151 115.512 115.700 -0.060 0.000 2.419 170 S HA -0.156 4.314 4.470 0.001 0.000 0.235 170 S C 1.944 176.587 174.600 0.072 0.000 1.019 170 S CA 1.200 59.483 58.200 0.139 0.000 0.982 170 S CB -0.198 63.100 63.200 0.164 0.000 0.789 170 S HN 0.515 nan 8.310 nan 0.000 0.490 171 A N 1.125 123.959 122.820 0.023 0.000 2.178 171 A HA 0.175 4.495 4.320 0.001 0.000 0.211 171 A C 1.334 178.926 177.584 0.013 0.000 1.157 171 A CA 0.558 52.606 52.037 0.018 0.000 0.780 171 A CB -0.413 18.592 19.000 0.008 0.000 0.828 171 A HN 0.520 nan 8.150 nan 0.000 0.476 172 T N -1.529 113.030 114.554 0.007 0.000 2.899 172 T HA 0.536 4.886 4.350 0.001 0.000 0.284 172 T C -3.007 171.708 174.700 0.025 0.000 1.004 172 T CA -2.146 59.958 62.100 0.007 0.000 1.043 172 T CB 1.051 69.914 68.868 -0.008 0.000 1.013 172 T HN 0.009 nan 8.240 nan 0.000 0.518 173 P HA 0.262 nan 4.420 nan 0.000 0.276 173 P C -1.908 175.410 177.300 0.030 0.000 1.235 173 P CA -1.913 61.202 63.100 0.024 0.000 0.772 173 P CB 0.308 32.017 31.700 0.016 0.000 0.871 174 P HA -0.127 nan 4.420 nan 0.000 0.228 174 P C 1.064 178.379 177.300 0.024 0.000 1.151 174 P CA 1.034 64.156 63.100 0.037 0.000 0.770 174 P CB -0.229 31.490 31.700 0.031 0.000 0.786 175 S N -0.133 115.578 115.700 0.019 0.000 2.481 175 S HA -0.115 4.356 4.470 0.001 0.000 0.231 175 S C 1.244 175.854 174.600 0.016 0.000 0.996 175 S CA -0.390 57.819 58.200 0.015 0.000 0.942 175 S CB -1.032 62.176 63.200 0.013 0.000 0.768 175 S HN 0.302 nan 8.310 nan 0.000 0.520 176 R N 1.296 121.806 120.500 0.017 0.000 2.811 176 R HA 0.141 4.482 4.340 0.001 0.000 0.265 176 R C 0.072 176.381 176.300 0.015 0.000 1.026 176 R CA -0.399 55.711 56.100 0.015 0.000 1.142 176 R CB 0.152 30.460 30.300 0.012 0.000 1.027 176 R HN 0.385 nan 8.270 nan 0.000 0.465 177 Q N 1.156 120.965 119.800 0.016 0.000 2.288 177 Q HA 0.149 4.489 4.340 0.001 0.000 0.254 177 Q C -1.111 174.893 176.000 0.006 0.000 0.932 177 Q CA -0.204 55.608 55.803 0.015 0.000 0.902 177 Q CB 1.340 30.093 28.738 0.026 0.000 1.203 177 Q HN 0.698 nan 8.270 nan 0.000 0.415 178 T N 4.963 119.515 114.554 -0.004 0.000 2.824 178 T HA 0.509 4.860 4.350 0.001 0.000 0.282 178 T C -0.716 173.959 174.700 -0.042 0.000 0.993 178 T CA -0.583 61.503 62.100 -0.024 0.000 0.967 178 T CB 0.625 69.480 68.868 -0.022 0.000 0.960 178 T HN 0.508 nan 8.240 nan 0.000 0.441 179 L N 3.668 124.860 121.223 -0.050 0.000 2.356 179 L HA 0.689 5.030 4.340 0.001 0.000 0.277 179 L C -1.045 175.728 176.870 -0.162 0.000 0.996 179 L CA -1.149 53.636 54.840 -0.092 0.000 0.822 179 L CB 1.737 43.834 42.059 0.064 0.000 1.256 179 L HN 0.385 nan 8.230 nan 0.000 0.413 180 L N 3.467 124.492 121.223 -0.330 0.000 2.349 180 L HA 0.619 4.959 4.340 0.001 0.000 0.278 180 L C -1.467 175.109 176.870 -0.491 0.000 0.996 180 L CA 0.104 54.780 54.840 -0.273 0.000 0.825 180 L CB 1.245 43.179 42.059 -0.209 0.000 1.243 180 L HN 0.230 nan 8.230 nan 0.000 0.412 181 F N 3.703 123.635 119.950 -0.029 0.000 2.426 181 F HA 0.682 5.209 4.527 0.000 0.000 0.348 181 F C 0.342 176.159 175.800 0.027 0.000 1.124 181 F CA -0.372 57.641 58.000 0.020 0.000 1.008 181 F CB 2.018 41.055 39.000 0.062 0.000 1.139 181 F HN 0.521 nan 8.300 nan 0.000 0.452 182 S N 2.139 117.914 115.700 0.124 0.000 2.689 182 S HA 0.612 5.082 4.470 0.001 0.000 0.274 182 S C 0.360 175.014 174.600 0.091 0.000 1.176 182 S CA -0.100 58.160 58.200 0.100 0.000 1.014 182 S CB 1.148 64.375 63.200 0.046 0.000 1.071 182 S HN 0.770 nan 8.310 nan 0.000 0.478 183 A N 3.463 126.345 122.820 0.103 0.000 1.933 183 A HA 0.036 4.356 4.320 0.001 0.000 0.218 183 A C 1.948 179.569 177.584 0.063 0.000 1.175 183 A CA 2.149 54.237 52.037 0.084 0.000 0.628 183 A CB -0.826 18.222 19.000 0.080 0.000 0.814 183 A HN 1.316 nan 8.150 nan 0.000 0.444 184 T N -5.004 109.588 114.554 0.063 0.000 3.040 184 T HA 0.367 4.717 4.350 0.001 0.000 0.266 184 T C 0.429 175.157 174.700 0.047 0.000 1.005 184 T CA 0.267 62.398 62.100 0.052 0.000 0.906 184 T CB -0.056 68.845 68.868 0.055 0.000 1.082 184 T HN 0.743 nan 8.240 nan 0.000 0.531 185 L N 2.244 123.495 121.223 0.046 0.000 3.895 185 L HA -0.074 4.266 4.340 0.001 0.000 0.511 185 L C -2.073 174.825 176.870 0.047 0.000 1.222 185 L CA 0.050 54.908 54.840 0.031 0.000 0.739 185 L CB -1.029 41.034 42.059 0.007 0.000 1.425 185 L HN 0.281 nan 8.230 nan 0.000 0.817 186 P HA 0.120 nan 4.420 nan 0.000 0.274 186 P C 0.955 178.318 177.300 0.104 0.000 1.260 186 P CA 0.168 63.328 63.100 0.099 0.000 0.793 186 P CB 0.546 32.331 31.700 0.143 0.000 1.048 187 S N -1.067 114.699 115.700 0.110 0.000 2.374 187 S HA -0.190 4.280 4.470 0.001 0.000 0.227 187 S C 1.518 176.209 174.600 0.151 0.000 1.037 187 S CA 1.459 59.722 58.200 0.105 0.000 1.024 187 S CB -1.102 62.157 63.200 0.099 0.000 0.861 187 S HN 0.639 nan 8.310 nan 0.000 0.456 188 W N 2.504 123.818 121.300 0.024 0.000 2.358 188 W HA -0.121 4.539 4.660 0.000 0.000 0.303 188 W C 2.472 179.015 176.519 0.040 0.000 1.208 188 W CA 1.103 58.469 57.345 0.034 0.000 1.274 188 W CB -0.838 28.643 29.460 0.035 0.000 1.138 188 W HN 0.253 nan 8.180 nan 0.000 0.515 189 A N 0.622 123.404 122.820 -0.064 0.000 1.908 189 A HA -0.237 4.083 4.320 0.001 0.000 0.218 189 A C 2.007 179.467 177.584 -0.207 0.000 1.181 189 A CA 2.139 54.018 52.037 -0.264 0.000 0.627 189 A CB -0.749 18.205 19.000 -0.077 0.000 0.818 189 A HN 0.398 nan 8.150 nan 0.000 0.445 190 K N -0.598 119.746 120.400 -0.095 0.000 2.057 190 K HA -0.135 4.186 4.320 0.001 0.000 0.207 190 K C 2.284 178.828 176.600 -0.092 0.000 1.049 190 K CA 1.372 57.614 56.287 -0.073 0.000 0.931 190 K CB -0.224 32.261 32.500 -0.026 0.000 0.714 190 K HN 0.415 nan 8.250 nan 0.000 0.440 191 R N 0.874 121.319 120.500 -0.092 0.000 2.083 191 R HA -0.107 4.233 4.340 0.001 0.000 0.237 191 R C 2.421 178.644 176.300 -0.128 0.000 1.137 191 R CA 1.263 57.314 56.100 -0.082 0.000 0.951 191 R CB -0.560 29.735 30.300 -0.009 0.000 0.851 191 R HN 0.192 nan 8.270 nan 0.000 0.434 192 L N 0.198 121.273 121.223 -0.247 0.000 2.046 192 L HA -0.163 4.178 4.340 0.001 0.000 0.208 192 L C 2.737 179.569 176.870 -0.065 0.000 1.077 192 L CA 1.240 55.992 54.840 -0.146 0.000 0.747 192 L CB -0.638 41.159 42.059 -0.437 0.000 0.896 192 L HN 0.254 nan 8.230 nan 0.000 0.432 193 A N -0.281 122.465 122.820 -0.124 0.000 1.902 193 A HA -0.256 4.064 4.320 0.001 0.000 0.217 193 A C 2.290 179.827 177.584 -0.078 0.000 1.181 193 A CA 1.861 53.844 52.037 -0.091 0.000 0.623 193 A CB -0.484 18.458 19.000 -0.096 0.000 0.818 193 A HN 0.479 nan 8.150 nan 0.000 0.443 194 E N -0.525 119.621 120.200 -0.091 0.000 2.072 194 E HA -0.170 4.181 4.350 0.001 0.000 0.191 194 E C 2.290 178.803 176.600 -0.144 0.000 0.985 194 E CA 0.874 57.217 56.400 -0.096 0.000 0.801 194 E CB -0.086 29.564 29.700 -0.084 0.000 0.750 194 E HN 0.540 nan 8.360 nan 0.000 0.452 195 R N -1.072 119.293 120.500 -0.225 0.000 2.100 195 R HA -0.052 4.288 4.340 0.001 0.000 0.220 195 R C 1.090 177.050 176.300 -0.567 0.000 1.091 195 R CA 0.962 56.783 56.100 -0.466 0.000 0.986 195 R CB 0.161 30.020 30.300 -0.734 0.000 0.888 195 R HN 0.294 nan 8.270 nan 0.000 0.444 196 Y N -1.080 119.176 120.300 -0.073 0.000 2.557 196 Y HA 0.362 4.912 4.550 0.001 0.000 0.247 196 Y C 0.430 176.289 175.900 -0.068 0.000 1.164 196 Y CA -0.160 57.900 58.100 -0.067 0.000 1.218 196 Y CB 0.592 39.004 38.460 -0.080 0.000 1.210 196 Y HN -0.163 nan 8.280 nan 0.000 0.529 197 M N -0.013 119.600 119.600 0.022 0.000 2.644 197 M HA 0.450 4.931 4.480 0.001 0.000 0.304 197 M C -0.932 175.355 176.300 -0.021 0.000 1.215 197 M CA -0.773 54.525 55.300 -0.003 0.000 0.871 197 M CB 2.681 35.264 32.600 -0.029 0.000 1.740 197 M HN -0.189 nan 8.290 nan 0.000 0.464 198 K N 2.084 122.473 120.400 -0.018 0.000 2.449 198 K HA 0.353 4.673 4.320 0.001 0.000 0.257 198 K C -0.868 175.720 176.600 -0.020 0.000 0.989 198 K CA -0.615 55.661 56.287 -0.019 0.000 0.916 198 K CB 0.766 33.260 32.500 -0.010 0.000 1.136 198 K HN 0.690 nan 8.250 nan 0.000 0.439 199 N N 2.313 120.999 118.700 -0.024 0.000 2.705 199 N HA -0.121 4.619 4.740 0.001 0.000 0.255 199 N C -2.379 173.116 175.510 -0.024 0.000 1.008 199 N CA 0.423 53.460 53.050 -0.022 0.000 0.742 199 N CB -1.092 37.386 38.487 -0.015 0.000 0.906 199 N HN 0.517 nan 8.380 nan 0.000 0.541 200 P HA 0.153 nan 4.420 nan 0.000 0.271 200 P C 0.169 177.447 177.300 -0.038 0.000 1.216 200 P CA -0.214 62.861 63.100 -0.042 0.000 0.776 200 P CB 1.005 32.669 31.700 -0.060 0.000 0.881 201 V N 4.463 124.356 119.914 -0.035 0.000 2.432 201 V HA 0.187 4.308 4.120 0.001 0.000 0.275 201 V C 0.724 176.791 176.094 -0.046 0.000 1.043 201 V CA -0.567 61.715 62.300 -0.030 0.000 0.925 201 V CB 0.931 32.745 31.823 -0.014 0.000 0.985 201 V HN 0.472 nan 8.190 nan 0.000 0.466 202 L N 6.706 127.904 121.223 -0.041 0.000 2.289 202 L HA 0.627 4.967 4.340 0.001 0.000 0.285 202 L C -0.705 176.147 176.870 -0.030 0.000 1.049 202 L CA -0.147 54.663 54.840 -0.049 0.000 0.804 202 L CB 0.881 42.914 42.059 -0.043 0.000 1.195 202 L HN 0.561 nan 8.230 nan 0.000 0.428 203 I N 5.149 125.701 120.570 -0.031 0.000 2.439 203 I HA 0.317 4.487 4.170 0.001 0.000 0.283 203 I C -0.745 175.376 176.117 0.007 0.000 1.023 203 I CA -0.469 60.829 61.300 -0.004 0.000 1.100 203 I CB 1.518 39.523 38.000 0.009 0.000 1.238 203 I HN 0.545 nan 8.210 nan 0.000 0.445 204 N N 6.058 124.765 118.700 0.013 0.000 2.476 204 N HA 0.291 5.031 4.740 0.001 0.000 0.257 204 N C 0.107 175.634 175.510 0.029 0.000 0.970 204 N CA -0.495 52.568 53.050 0.022 0.000 0.938 204 N CB 1.970 40.466 38.487 0.015 0.000 1.144 204 N HN 0.437 nan 8.380 nan 0.000 0.500 205 V N 1.983 121.921 119.914 0.040 0.000 3.376 205 V HA 0.328 4.448 4.120 0.001 0.000 0.313 205 V C 0.792 176.908 176.094 0.036 0.000 1.393 205 V CA 0.072 62.395 62.300 0.038 0.000 1.125 205 V CB -1.040 30.811 31.823 0.046 0.000 1.037 205 V HN 0.618 nan 8.190 nan 0.000 0.440 206 I N -2.662 117.929 120.570 0.036 0.000 3.376 206 I HA 0.931 5.102 4.170 0.001 0.000 0.326 206 I C -0.113 176.021 176.117 0.028 0.000 1.538 206 I CA 0.247 61.568 61.300 0.034 0.000 0.989 206 I CB 0.205 38.231 38.000 0.042 0.000 1.413 206 I HN 0.217 nan 8.210 nan 0.000 0.547 207 K N 0.000 120.414 120.400 0.024 0.000 2.780 207 K HA 0.000 4.320 4.320 0.001 0.000 0.191 207 K CA 0.000 nan 56.287 nan 0.000 0.838 207 K CB 0.000 nan 32.500 nan 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543