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 1km6_1_A DATA FIRST_RESID 14 DATA SEQUENCE RLILAMDLMN RDDALRVTGE VREYIDTVKI GYPLVLSEGM DIIAEFRKRF DATA SEQUENCE GCRIIAAFAV ADIPETNEKI CRATFKAGAD AIIVHGFPGA DSVRACLNVA DATA SEQUENCE EEMGREVFLL TEMSHPGAEM FIQGAADEIA RMGVDLGVKN YVGPSTRPER DATA SEQUENCE LSRLREIIGQ DSFLISPGVG AQGGDPGETL RFADAIIVGR SIYLADNPAA DATA SEQUENCE AAAGIIESI 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.342 176.300 0.070 0.000 0.893 14 R CA 0.000 56.153 56.100 0.089 0.000 0.921 14 R CB 0.000 30.339 30.300 0.065 0.000 0.687 15 L N 1.521 122.789 121.223 0.075 0.000 2.356 15 L HA 0.630 4.970 4.340 0.001 0.000 0.277 15 L C -1.099 175.809 176.870 0.064 0.000 0.996 15 L CA -0.613 54.263 54.840 0.061 0.000 0.822 15 L CB 1.492 43.589 42.059 0.062 0.000 1.256 15 L HN 0.066 nan 8.230 nan 0.000 0.413 16 I N 5.424 126.021 120.570 0.046 0.000 2.406 16 I HA 0.330 4.501 4.170 0.001 0.000 0.290 16 I C -0.825 175.310 176.117 0.030 0.000 0.999 16 I CA -0.890 60.431 61.300 0.036 0.000 1.124 16 I CB 1.909 39.917 38.000 0.014 0.000 1.289 16 I HN 0.474 nan 8.210 nan 0.000 0.441 17 L N 6.977 128.222 121.223 0.037 0.000 2.290 17 L HA 0.577 4.917 4.340 0.001 0.000 0.284 17 L C 0.215 177.115 176.870 0.049 0.000 1.078 17 L CA 0.108 54.980 54.840 0.053 0.000 0.815 17 L CB 1.030 43.125 42.059 0.059 0.000 1.162 17 L HN 0.688 nan 8.230 nan 0.000 0.435 18 A N 6.204 129.073 122.820 0.082 0.000 2.391 18 A HA 0.479 4.799 4.320 0.001 0.000 0.316 18 A C -0.087 177.572 177.584 0.126 0.000 1.381 18 A CA -0.500 51.584 52.037 0.079 0.000 0.998 18 A CB -0.211 18.849 19.000 0.100 0.000 1.147 18 A HN 0.752 nan 8.150 nan 0.000 0.545 19 M N 3.207 122.809 119.600 0.004 0.000 2.664 19 M HA 0.270 4.750 4.480 0.001 0.000 0.332 19 M C -0.721 175.456 176.300 -0.205 0.000 1.354 19 M CA -0.821 54.423 55.300 -0.093 0.000 1.399 19 M CB -0.308 32.260 32.600 -0.052 0.000 1.224 19 M HN 0.512 nan 8.290 nan 0.000 0.479 20 D N 3.561 123.741 120.400 -0.368 0.000 2.424 20 D HA 0.178 4.819 4.640 0.001 0.000 0.220 20 D C 0.105 176.155 176.300 -0.417 0.000 1.150 20 D CA 0.164 53.992 54.000 -0.287 0.000 0.831 20 D CB 0.182 40.956 40.800 -0.043 0.000 0.981 20 D HN 0.478 nan 8.370 nan 0.000 0.500 21 L N 0.323 121.202 121.223 -0.574 0.000 2.467 21 L HA 0.173 4.513 4.340 0.001 0.000 0.270 21 L C 1.697 178.476 176.870 -0.151 0.000 1.205 21 L CA -0.004 54.627 54.840 -0.349 0.000 0.828 21 L CB 0.833 42.726 42.059 -0.276 0.000 1.101 21 L HN -0.207 nan 8.230 nan 0.000 0.479 22 M N 1.213 120.768 119.600 -0.076 0.000 2.465 22 M HA 0.053 4.534 4.480 0.001 0.000 0.249 22 M C -0.165 176.132 176.300 -0.006 0.000 1.130 22 M CA 0.134 55.415 55.300 -0.032 0.000 1.067 22 M CB 0.083 32.674 32.600 -0.015 0.000 1.394 22 M HN 0.679 nan 8.290 nan 0.000 0.483 23 N N -0.676 118.025 118.700 0.003 0.000 2.362 23 N HA 0.264 5.004 4.740 0.001 0.000 0.298 23 N C 0.299 175.841 175.510 0.054 0.000 1.048 23 N CA -0.793 52.273 53.050 0.026 0.000 0.858 23 N CB 0.989 39.491 38.487 0.025 0.000 1.218 23 N HN -0.050 nan 8.380 nan 0.000 0.488 24 R N 1.247 121.791 120.500 0.073 0.000 2.103 24 R HA -0.205 4.135 4.340 0.001 0.000 0.242 24 R C 0.262 176.631 176.300 0.116 0.000 1.142 24 R CA 1.962 58.134 56.100 0.120 0.000 0.960 24 R CB -0.271 30.094 30.300 0.107 0.000 0.858 24 R HN 0.697 nan 8.270 nan 0.000 0.439 25 D N 0.491 120.936 120.400 0.075 0.000 2.097 25 D HA -0.155 4.486 4.640 0.001 0.000 0.195 25 D C 1.468 177.808 176.300 0.066 0.000 0.989 25 D CA 1.355 55.392 54.000 0.062 0.000 0.827 25 D CB -0.355 40.471 40.800 0.044 0.000 0.966 25 D HN 0.325 nan 8.370 nan 0.000 0.456 26 D N 0.668 121.103 120.400 0.059 0.000 2.117 26 D HA -0.068 4.572 4.640 0.001 0.000 0.198 26 D C 2.053 178.393 176.300 0.068 0.000 0.982 26 D CA 1.064 55.096 54.000 0.053 0.000 0.828 26 D CB -0.280 40.542 40.800 0.036 0.000 0.967 26 D HN 0.120 nan 8.370 nan 0.000 0.464 27 A N 0.854 123.733 122.820 0.098 0.000 1.902 27 A HA -0.115 4.205 4.320 0.001 0.000 0.217 27 A C 2.400 180.115 177.584 0.218 0.000 1.181 27 A CA 0.900 53.043 52.037 0.176 0.000 0.623 27 A CB -0.773 18.387 19.000 0.265 0.000 0.818 27 A HN 0.186 nan 8.150 nan 0.000 0.443 28 L N -1.159 120.171 121.223 0.178 0.000 2.056 28 L HA -0.161 4.180 4.340 0.001 0.000 0.207 28 L C 2.797 179.723 176.870 0.094 0.000 1.078 28 L CA 1.633 56.539 54.840 0.111 0.000 0.749 28 L CB -0.483 41.630 42.059 0.091 0.000 0.901 28 L HN 0.476 nan 8.230 nan 0.000 0.433 29 R N 0.188 120.730 120.500 0.071 0.000 2.070 29 R HA -0.158 4.183 4.340 0.001 0.000 0.232 29 R C 2.224 178.537 176.300 0.023 0.000 1.138 29 R CA 1.917 58.047 56.100 0.051 0.000 0.936 29 R CB -0.299 30.030 30.300 0.048 0.000 0.839 29 R HN 0.132 nan 8.270 nan 0.000 0.429 30 V N 0.649 120.578 119.914 0.025 0.000 2.343 30 V HA -0.226 3.895 4.120 0.001 0.000 0.247 30 V C 2.299 178.361 176.094 -0.053 0.000 1.051 30 V CA 2.325 64.638 62.300 0.020 0.000 1.036 30 V CB -0.623 31.240 31.823 0.068 0.000 0.654 30 V HN 0.509 nan 8.190 nan 0.000 0.451 31 T N 0.364 114.828 114.554 -0.150 0.000 2.746 31 T HA -0.119 4.231 4.350 0.001 0.000 0.267 31 T C 1.909 176.254 174.700 -0.591 0.000 1.039 31 T CA 1.533 63.385 62.100 -0.415 0.000 1.142 31 T CB -0.626 67.840 68.868 -0.671 0.000 0.866 31 T HN 0.623 nan 8.240 nan 0.000 0.444 32 G N 1.166 109.709 108.800 -0.427 0.000 2.408 32 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 32 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 32 G C 1.437 176.304 174.900 -0.054 0.000 1.150 32 G CA 0.505 45.530 45.100 -0.125 0.000 0.776 32 G HN 0.508 nan 8.290 nan 0.000 0.542 33 E N -0.223 119.960 120.200 -0.028 0.000 2.204 33 E HA -0.057 4.293 4.350 0.001 0.000 0.194 33 E C 2.376 179.016 176.600 0.067 0.000 0.989 33 E CA 1.201 57.618 56.400 0.027 0.000 0.824 33 E CB 0.040 29.765 29.700 0.041 0.000 0.756 33 E HN 0.498 nan 8.360 nan 0.000 0.477 34 V N -1.379 118.560 119.914 0.042 0.000 3.483 34 V HA 0.251 4.371 4.120 0.001 0.000 0.301 34 V C 1.682 177.821 176.094 0.075 0.000 1.389 34 V CA -0.159 62.241 62.300 0.166 0.000 1.101 34 V CB 0.461 32.372 31.823 0.147 0.000 0.971 34 V HN -0.038 nan 8.190 nan 0.000 0.434 35 R N 3.382 123.844 120.500 -0.064 0.000 2.117 35 R HA -0.228 4.113 4.340 0.001 0.000 0.243 35 R C 2.106 178.338 176.300 -0.114 0.000 1.143 35 R CA 2.562 58.604 56.100 -0.097 0.000 0.968 35 R CB -0.731 29.521 30.300 -0.079 0.000 0.863 35 R HN 0.847 nan 8.270 nan 0.000 0.444 36 E N -1.291 118.759 120.200 -0.250 0.000 2.409 36 E HA -0.209 4.141 4.350 0.001 0.000 0.198 36 E C 0.799 177.120 176.600 -0.465 0.000 1.024 36 E CA 1.136 57.296 56.400 -0.400 0.000 0.861 36 E CB -0.270 29.091 29.700 -0.565 0.000 0.788 36 E HN 0.615 nan 8.360 nan 0.000 0.521 37 Y N 1.210 121.507 120.300 -0.004 0.000 2.449 37 Y HA 0.312 4.863 4.550 0.001 0.000 0.254 37 Y C 1.234 177.138 175.900 0.006 0.000 1.140 37 Y CA -0.613 57.487 58.100 0.001 0.000 1.272 37 Y CB 0.368 38.827 38.460 -0.002 0.000 1.114 37 Y HN 0.123 nan 8.280 nan 0.000 0.525 38 I N -2.869 117.759 120.570 0.096 0.000 3.239 38 I HA 0.478 4.649 4.170 0.001 0.000 0.314 38 I C -0.086 176.058 176.117 0.045 0.000 1.126 38 I CA -0.837 60.508 61.300 0.074 0.000 0.973 38 I CB 2.528 40.566 38.000 0.063 0.000 1.252 38 I HN -0.087 nan 8.210 nan 0.000 0.463 39 D N -0.071 120.361 120.400 0.054 0.000 2.453 39 D HA 0.118 4.758 4.640 0.001 0.000 0.256 39 D C -0.111 176.224 176.300 0.059 0.000 1.152 39 D CA 0.245 54.275 54.000 0.051 0.000 0.818 39 D CB 0.990 41.821 40.800 0.051 0.000 1.259 39 D HN 0.594 nan 8.370 nan 0.000 0.531 40 T N 0.743 115.334 114.554 0.061 0.000 2.886 40 T HA 0.543 4.894 4.350 0.001 0.000 0.292 40 T C -0.733 173.992 174.700 0.043 0.000 1.012 40 T CA -0.520 61.613 62.100 0.055 0.000 0.982 40 T CB 2.887 71.788 68.868 0.057 0.000 1.018 40 T HN -0.121 nan 8.240 nan 0.000 0.451 41 V N 2.887 122.827 119.914 0.043 0.000 2.495 41 V HA 0.511 4.631 4.120 0.001 0.000 0.298 41 V C -0.004 176.067 176.094 -0.039 0.000 1.031 41 V CA -0.933 61.387 62.300 0.033 0.000 0.871 41 V CB 1.815 33.711 31.823 0.122 0.000 0.988 41 V HN 0.751 nan 8.190 nan 0.000 0.432 42 K N 5.263 125.623 120.400 -0.066 0.000 2.253 42 K HA 0.628 4.949 4.320 0.001 0.000 0.277 42 K C -1.160 175.355 176.600 -0.142 0.000 1.053 42 K CA -0.400 55.811 56.287 -0.127 0.000 0.892 42 K CB 0.756 33.185 32.500 -0.118 0.000 1.102 42 K HN 0.637 nan 8.250 nan 0.000 0.469 43 I N 3.546 123.995 120.570 -0.201 0.000 2.404 43 I HA 0.389 4.559 4.170 0.001 0.000 0.293 43 I C 0.520 176.544 176.117 -0.155 0.000 0.992 43 I CA -0.701 60.474 61.300 -0.210 0.000 1.149 43 I CB 2.019 39.844 38.000 -0.292 0.000 1.315 43 I HN 0.785 nan 8.210 nan 0.000 0.446 44 G N 3.357 112.125 108.800 -0.055 0.000 3.175 44 G HA2 0.315 4.275 3.960 0.001 0.000 0.255 44 G HA3 0.315 4.275 3.960 0.001 0.000 0.255 44 G C 0.079 175.042 174.900 0.105 0.000 1.352 44 G CA -0.261 44.864 45.100 0.042 0.000 1.037 44 G HN 0.580 nan 8.290 nan 0.000 0.556 45 Y N 0.419 120.787 120.300 0.113 0.000 2.274 45 Y HA -0.052 4.498 4.550 0.001 0.000 0.290 45 Y C 0.025 175.898 175.900 -0.045 0.000 1.145 45 Y CA 1.012 59.072 58.100 -0.066 0.000 1.203 45 Y CB -0.569 37.801 38.460 -0.150 0.000 0.984 45 Y HN 0.309 nan 8.280 nan 0.000 0.533 46 P HA -0.223 nan 4.420 nan 0.000 0.216 46 P C 1.558 178.869 177.300 0.018 0.000 1.153 46 P CA 1.324 64.453 63.100 0.048 0.000 0.858 46 P CB 0.032 31.745 31.700 0.022 0.000 0.789 47 L N -1.177 120.045 121.223 -0.000 0.000 2.127 47 L HA -0.018 4.323 4.340 0.001 0.000 0.203 47 L C 2.145 179.020 176.870 0.007 0.000 1.080 47 L CA 1.562 56.387 54.840 -0.024 0.000 0.768 47 L CB -1.069 40.935 42.059 -0.092 0.000 0.924 47 L HN -0.224 nan 8.230 nan 0.000 0.444 48 V N -0.078 119.864 119.914 0.046 0.000 2.407 48 V HA -0.259 3.861 4.120 0.001 0.000 0.248 48 V C 2.452 178.576 176.094 0.050 0.000 1.055 48 V CA 1.802 64.145 62.300 0.071 0.000 1.049 48 V CB -0.473 31.440 31.823 0.151 0.000 0.662 48 V HN 0.405 nan 8.190 nan 0.000 0.455 49 L N -0.694 120.557 121.223 0.047 0.000 2.395 49 L HA -0.041 4.299 4.340 0.001 0.000 0.218 49 L C 2.313 179.179 176.870 -0.007 0.000 1.130 49 L CA 0.896 55.731 54.840 -0.008 0.000 0.826 49 L CB -0.342 41.688 42.059 -0.049 0.000 0.941 49 L HN 0.300 nan 8.230 nan 0.000 0.451 50 S N -0.919 114.785 115.700 0.006 0.000 2.441 50 S HA 0.019 4.489 4.470 0.001 0.000 0.224 50 S C 1.508 176.115 174.600 0.012 0.000 1.043 50 S CA 0.540 58.743 58.200 0.005 0.000 0.948 50 S CB 0.254 63.457 63.200 0.005 0.000 0.810 50 S HN 0.352 nan 8.310 nan 0.000 0.504 51 E N 0.340 120.551 120.200 0.020 0.000 2.539 51 E HA 0.347 4.698 4.350 0.001 0.000 0.215 51 E C 0.740 177.360 176.600 0.033 0.000 0.965 51 E CA 0.225 56.644 56.400 0.030 0.000 1.019 51 E CB 1.009 30.736 29.700 0.045 0.000 1.059 51 E HN 0.401 nan 8.360 nan 0.000 0.496 52 G N 1.741 110.559 108.800 0.029 0.000 2.663 52 G HA2 -0.210 3.751 3.960 0.001 0.000 0.686 52 G HA3 -0.210 3.751 3.960 0.001 0.000 0.686 52 G C 0.592 175.521 174.900 0.049 0.000 1.246 52 G CA -0.213 44.907 45.100 0.033 0.000 0.795 52 G HN -0.070 nan 8.290 nan 0.000 0.627 53 M N 0.346 119.980 119.600 0.056 0.000 2.358 53 M HA -0.038 4.442 4.480 0.001 0.000 0.264 53 M C 1.836 178.177 176.300 0.069 0.000 1.064 53 M CA 1.638 56.986 55.300 0.080 0.000 1.093 53 M CB -0.896 31.757 32.600 0.087 0.000 1.401 53 M HN 0.613 nan 8.290 nan 0.000 0.440 54 D N 0.347 120.782 120.400 0.059 0.000 2.309 54 D HA -0.103 4.537 4.640 0.001 0.000 0.212 54 D C 1.760 178.107 176.300 0.079 0.000 0.968 54 D CA 0.603 54.639 54.000 0.061 0.000 0.882 54 D CB -0.269 40.561 40.800 0.050 0.000 0.918 54 D HN 0.293 nan 8.370 nan 0.000 0.503 55 I N 0.513 121.131 120.570 0.079 0.000 2.567 55 I HA -0.180 3.991 4.170 0.001 0.000 0.257 55 I C 1.904 178.090 176.117 0.114 0.000 1.184 55 I CA 0.724 62.094 61.300 0.117 0.000 1.451 55 I CB 0.038 38.075 38.000 0.061 0.000 1.089 55 I HN -0.046 nan 8.210 nan 0.000 0.441 56 I N 0.053 120.654 120.570 0.051 0.000 2.202 56 I HA -0.269 3.902 4.170 0.001 0.000 0.242 56 I C 2.552 178.739 176.117 0.117 0.000 1.091 56 I CA 1.327 62.651 61.300 0.039 0.000 1.368 56 I CB -0.605 37.406 38.000 0.018 0.000 1.058 56 I HN 0.240 nan 8.210 nan 0.000 0.410 57 A N 0.099 122.979 122.820 0.099 0.000 1.969 57 A HA -0.246 4.074 4.320 0.001 0.000 0.218 57 A C 2.281 179.924 177.584 0.099 0.000 1.169 57 A CA 1.759 53.849 52.037 0.088 0.000 0.635 57 A CB -0.592 18.445 19.000 0.062 0.000 0.810 57 A HN 0.502 nan 8.150 nan 0.000 0.445 58 E N -1.243 119.034 120.200 0.128 0.000 2.077 58 E HA -0.189 4.162 4.350 0.001 0.000 0.193 58 E C 1.608 178.265 176.600 0.095 0.000 0.989 58 E CA 1.240 57.697 56.400 0.096 0.000 0.800 58 E CB -0.238 29.537 29.700 0.124 0.000 0.746 58 E HN 0.544 nan 8.360 nan 0.000 0.452 59 F N 0.908 120.871 119.950 0.022 0.000 2.146 59 F HA -0.046 4.481 4.527 0.001 0.000 0.298 59 F C 2.649 178.509 175.800 0.099 0.000 1.096 59 F CA 1.380 59.457 58.000 0.129 0.000 1.275 59 F CB -0.369 38.771 39.000 0.234 0.000 1.008 59 F HN -0.043 nan 8.300 nan 0.000 0.480 60 R N 0.425 121.080 120.500 0.257 0.000 2.091 60 R HA -0.205 4.135 4.340 0.001 0.000 0.238 60 R C 2.354 178.689 176.300 0.059 0.000 1.136 60 R CA 1.854 58.044 56.100 0.151 0.000 0.959 60 R CB -0.226 30.140 30.300 0.109 0.000 0.856 60 R HN 0.198 nan 8.270 nan 0.000 0.437 61 K N 0.037 120.439 120.400 0.003 0.000 2.007 61 K HA -0.183 4.138 4.320 0.001 0.000 0.206 61 K C 2.234 178.746 176.600 -0.147 0.000 1.047 61 K CA 1.453 57.707 56.287 -0.055 0.000 0.937 61 K CB -0.128 32.339 32.500 -0.055 0.000 0.718 61 K HN 0.018 nan 8.250 nan 0.000 0.438 62 R N -0.645 119.668 120.500 -0.312 0.000 2.096 62 R HA -0.099 4.242 4.340 0.001 0.000 0.235 62 R C 1.564 177.496 176.300 -0.615 0.000 1.127 62 R CA 1.888 57.634 56.100 -0.590 0.000 0.968 62 R CB -0.090 29.604 30.300 -1.010 0.000 0.861 62 R HN 0.255 nan 8.270 nan 0.000 0.440 63 F N -1.653 118.253 119.950 -0.075 0.000 2.717 63 F HA 0.353 4.880 4.527 0.001 0.000 0.297 63 F C 1.419 177.208 175.800 -0.018 0.000 1.113 63 F CA 0.096 58.061 58.000 -0.059 0.000 1.319 63 F CB 0.910 39.865 39.000 -0.076 0.000 1.097 63 F HN 0.214 nan 8.300 nan 0.000 0.595 64 G N 1.434 110.308 108.800 0.122 0.000 2.198 64 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 64 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 64 G C 0.184 175.148 174.900 0.106 0.000 1.025 64 G CA 0.123 45.274 45.100 0.086 0.000 0.769 64 G HN 0.535 nan 8.290 nan 0.000 0.507 65 C N -0.733 118.662 119.300 0.159 0.000 2.364 65 C HA 0.915 5.375 4.460 0.001 0.000 0.356 65 C C 0.871 175.929 174.990 0.113 0.000 1.201 65 C CA -2.108 56.990 59.018 0.135 0.000 2.227 65 C CB 1.427 29.268 27.740 0.169 0.000 2.387 65 C HN 0.477 nan 8.230 nan 0.000 0.546 66 R N 1.795 122.341 120.500 0.077 0.000 2.594 66 R HA 0.485 4.825 4.340 0.001 0.000 0.272 66 R C -0.263 176.071 176.300 0.056 0.000 1.074 66 R CA -0.329 55.806 56.100 0.058 0.000 1.105 66 R CB 0.510 30.836 30.300 0.043 0.000 1.008 66 R HN 0.708 nan 8.270 nan 0.000 0.472 67 I N 4.499 125.090 120.570 0.036 0.000 2.436 67 I HA 0.368 4.538 4.170 0.001 0.000 0.289 67 I C 0.340 176.419 176.117 -0.062 0.000 1.010 67 I CA -0.750 60.546 61.300 -0.007 0.000 1.098 67 I CB 1.483 39.481 38.000 -0.003 0.000 1.266 67 I HN 0.402 nan 8.210 nan 0.000 0.434 68 I N 5.007 125.498 120.570 -0.132 0.000 2.321 68 I HA 0.408 4.578 4.170 0.001 0.000 0.291 68 I C 0.581 176.509 176.117 -0.316 0.000 0.998 68 I CA -0.610 60.560 61.300 -0.216 0.000 1.227 68 I CB 1.787 39.589 38.000 -0.331 0.000 1.368 68 I HN 0.629 nan 8.210 nan 0.000 0.466 69 A N 5.700 128.256 122.820 -0.440 0.000 2.310 69 A HA 0.629 4.949 4.320 0.001 0.000 0.300 69 A C 0.496 177.607 177.584 -0.788 0.000 1.269 69 A CA -0.423 51.093 52.037 -0.869 0.000 0.909 69 A CB 0.233 18.401 19.000 -1.387 0.000 1.144 69 A HN 0.827 nan 8.150 nan 0.000 0.540 70 A N 3.243 125.743 122.820 -0.532 0.000 3.078 70 A HA 0.538 4.859 4.320 0.001 0.000 0.279 70 A C 0.172 177.708 177.584 -0.081 0.000 1.594 70 A CA -0.306 51.577 52.037 -0.256 0.000 1.301 70 A CB -0.906 18.003 19.000 -0.153 0.000 1.162 70 A HN 0.858 nan 8.150 nan 0.000 0.585 71 F N 1.407 121.146 119.950 -0.352 0.000 2.695 71 F HA 0.266 4.794 4.527 0.001 0.000 0.303 71 F C 1.677 177.450 175.800 -0.045 0.000 1.091 71 F CA 0.111 57.848 58.000 -0.439 0.000 1.300 71 F CB 0.336 39.061 39.000 -0.458 0.000 1.071 71 F HN 0.660 nan 8.300 nan 0.000 0.578 72 A N 1.235 124.123 122.820 0.113 0.000 2.462 72 A HA -0.219 4.102 4.320 0.001 0.000 0.294 72 A C 0.328 178.056 177.584 0.240 0.000 1.461 72 A CA 0.101 52.197 52.037 0.097 0.000 0.765 72 A CB -2.582 16.536 19.000 0.197 0.000 1.071 72 A HN 0.125 nan 8.150 nan 0.000 0.401 73 V N -0.946 119.066 119.914 0.162 0.000 2.557 73 V HA 0.278 4.399 4.120 0.001 0.000 0.301 73 V C 1.122 177.288 176.094 0.120 0.000 1.026 73 V CA 1.380 63.770 62.300 0.151 0.000 1.137 73 V CB 0.737 32.617 31.823 0.094 0.000 0.917 73 V HN 1.679 nan 8.190 nan 0.000 0.484 74 A N 3.884 126.756 122.820 0.087 0.000 3.106 74 A HA 0.409 4.730 4.320 0.001 0.000 0.227 74 A C -0.178 177.383 177.584 -0.039 0.000 0.920 74 A CA -0.434 51.586 52.037 -0.029 0.000 1.088 74 A CB 0.043 19.046 19.000 0.006 0.000 1.233 74 A HN 0.733 nan 8.150 nan 0.000 0.503 75 D N -0.044 120.342 120.400 -0.024 0.000 2.712 75 D HA 0.532 5.172 4.640 0.001 0.000 0.252 75 D C 0.435 176.718 176.300 -0.028 0.000 1.123 75 D CA -0.347 53.642 54.000 -0.018 0.000 1.109 75 D CB 1.582 42.380 40.800 -0.003 0.000 1.313 75 D HN 0.461 nan 8.370 nan 0.000 0.629 76 I N -1.859 118.700 120.570 -0.017 0.000 3.004 76 I HA 0.217 4.387 4.170 0.001 0.000 0.287 76 I C -1.844 174.266 176.117 -0.011 0.000 1.144 76 I CA -1.321 59.970 61.300 -0.016 0.000 1.353 76 I CB 0.339 38.333 38.000 -0.010 0.000 1.417 76 I HN 0.111 nan 8.210 nan 0.000 0.602 77 P HA -0.171 nan 4.420 nan 0.000 0.215 77 P C 1.116 178.418 177.300 0.003 0.000 1.157 77 P CA 1.685 64.784 63.100 -0.002 0.000 0.874 77 P CB 0.109 31.809 31.700 -0.000 0.000 0.790 78 E N -1.365 118.837 120.200 0.002 0.000 2.110 78 E HA -0.123 4.227 4.350 0.001 0.000 0.193 78 E C 1.978 178.581 176.600 0.004 0.000 0.988 78 E CA 1.623 58.025 56.400 0.004 0.000 0.804 78 E CB -1.208 28.494 29.700 0.002 0.000 0.745 78 E HN 0.230 nan 8.360 nan 0.000 0.458 79 T N 0.636 115.190 114.554 0.001 0.000 2.896 79 T HA -0.048 4.303 4.350 0.001 0.000 0.263 79 T C 1.461 176.165 174.700 0.006 0.000 1.050 79 T CA 0.956 63.056 62.100 0.001 0.000 1.140 79 T CB -0.218 68.647 68.868 -0.004 0.000 0.877 79 T HN 0.068 nan 8.240 nan 0.000 0.457 80 N N 1.315 120.020 118.700 0.007 0.000 2.104 80 N HA -0.106 4.634 4.740 0.001 0.000 0.190 80 N C 1.801 177.318 175.510 0.012 0.000 1.024 80 N CA 1.081 54.138 53.050 0.012 0.000 0.853 80 N CB -0.327 38.165 38.487 0.008 0.000 1.008 80 N HN 0.589 nan 8.380 nan 0.000 0.424 81 E N 0.984 121.194 120.200 0.016 0.000 2.058 81 E HA -0.190 4.160 4.350 0.001 0.000 0.194 81 E C 1.449 178.061 176.600 0.020 0.000 0.997 81 E CA 1.215 57.630 56.400 0.025 0.000 0.801 81 E CB 0.083 29.799 29.700 0.027 0.000 0.746 81 E HN 0.298 nan 8.360 nan 0.000 0.450 82 K N 0.139 120.548 120.400 0.014 0.000 2.057 82 K HA -0.109 4.212 4.320 0.001 0.000 0.207 82 K C 2.247 178.851 176.600 0.007 0.000 1.049 82 K CA 1.424 57.719 56.287 0.013 0.000 0.931 82 K CB -0.126 32.379 32.500 0.008 0.000 0.714 82 K HN 0.236 nan 8.250 nan 0.000 0.440 83 I N 0.739 121.314 120.570 0.008 0.000 2.179 83 I HA -0.356 3.814 4.170 0.001 0.000 0.242 83 I C 2.397 178.493 176.117 -0.036 0.000 1.088 83 I CA 0.982 62.295 61.300 0.021 0.000 1.357 83 I CB -0.357 37.678 38.000 0.058 0.000 1.051 83 I HN 0.255 nan 8.210 nan 0.000 0.409 84 C N 0.179 119.422 119.300 -0.096 0.000 2.429 84 C HA -0.154 4.306 4.460 0.001 0.000 0.277 84 C C 2.965 177.782 174.990 -0.288 0.000 1.262 84 C CA 0.862 59.691 59.018 -0.315 0.000 1.733 84 C CB -1.178 26.464 27.740 -0.163 0.000 2.010 84 C HN 0.454 nan 8.230 nan 0.000 0.483 85 R N 1.125 121.602 120.500 -0.038 0.000 2.081 85 R HA -0.115 4.225 4.340 0.001 0.000 0.235 85 R C 2.209 178.532 176.300 0.038 0.000 1.131 85 R CA 1.769 57.905 56.100 0.059 0.000 0.960 85 R CB -0.388 29.951 30.300 0.065 0.000 0.856 85 R HN 0.473 nan 8.270 nan 0.000 0.436 86 A N -0.407 122.419 122.820 0.009 0.000 1.930 86 A HA -0.105 4.215 4.320 0.001 0.000 0.217 86 A C 2.107 179.710 177.584 0.033 0.000 1.175 86 A CA 1.894 53.951 52.037 0.032 0.000 0.627 86 A CB -0.670 18.353 19.000 0.037 0.000 0.815 86 A HN 0.452 nan 8.150 nan 0.000 0.443 87 T N -0.509 114.018 114.554 -0.046 0.000 2.812 87 T HA -0.038 4.312 4.350 0.001 0.000 0.264 87 T C 1.445 176.104 174.700 -0.069 0.000 1.042 87 T CA 1.380 63.427 62.100 -0.087 0.000 1.140 87 T CB -0.366 68.349 68.868 -0.256 0.000 0.870 87 T HN 0.396 nan 8.240 nan 0.000 0.445 88 F N 1.646 121.612 119.950 0.027 0.000 2.259 88 F HA 0.192 4.719 4.527 0.001 0.000 0.298 88 F C 2.249 178.060 175.800 0.017 0.000 1.088 88 F CA 0.125 58.131 58.000 0.009 0.000 1.358 88 F CB -0.562 38.442 39.000 0.008 0.000 1.040 88 F HN 0.084 nan 8.300 nan 0.000 0.505 89 K N 0.775 121.289 120.400 0.190 0.000 2.147 89 K HA -0.102 4.218 4.320 0.001 0.000 0.205 89 K C 2.016 178.674 176.600 0.096 0.000 1.049 89 K CA 1.197 57.556 56.287 0.119 0.000 0.936 89 K CB -0.229 32.323 32.500 0.087 0.000 0.722 89 K HN 0.163 nan 8.250 nan 0.000 0.446 90 A N -0.008 122.869 122.820 0.094 0.000 2.209 90 A HA 0.143 4.463 4.320 0.001 0.000 0.212 90 A C 1.411 179.043 177.584 0.080 0.000 1.158 90 A CA 1.043 53.128 52.037 0.080 0.000 0.742 90 A CB -0.435 18.614 19.000 0.082 0.000 0.790 90 A HN 0.624 nan 8.150 nan 0.000 0.472 91 G N -2.472 106.389 108.800 0.101 0.000 2.179 91 G HA2 0.146 4.107 3.960 0.001 0.000 0.220 91 G HA3 0.146 4.107 3.960 0.001 0.000 0.220 91 G C 0.415 175.373 174.900 0.096 0.000 0.990 91 G CA 0.119 45.273 45.100 0.090 0.000 0.646 91 G HN 1.538 nan 8.290 nan 0.000 0.517 92 A N 0.369 123.258 122.820 0.115 0.000 2.462 92 A HA 0.520 4.840 4.320 0.001 0.000 0.243 92 A C 1.163 178.853 177.584 0.176 0.000 1.076 92 A CA 0.874 52.967 52.037 0.094 0.000 0.773 92 A CB 0.278 19.273 19.000 -0.008 0.000 1.010 92 A HN 0.240 nan 8.150 nan 0.000 0.493 93 D N 0.542 121.000 120.400 0.097 0.000 2.249 93 D HA 0.264 4.905 4.640 0.001 0.000 0.205 93 D C 0.690 177.062 176.300 0.120 0.000 0.962 93 D CA 1.690 55.731 54.000 0.068 0.000 0.860 93 D CB 0.303 41.129 40.800 0.043 0.000 0.955 93 D HN 0.706 nan 8.370 nan 0.000 0.505 94 A N 0.163 123.104 122.820 0.202 0.000 2.609 94 A HA 0.667 4.987 4.320 0.001 0.000 0.291 94 A C -1.614 176.087 177.584 0.196 0.000 1.096 94 A CA -0.596 51.624 52.037 0.306 0.000 0.684 94 A CB 1.854 21.076 19.000 0.371 0.000 1.282 94 A HN 0.071 nan 8.150 nan 0.000 0.412 95 I N 0.542 121.239 120.570 0.212 0.000 2.686 95 I HA 0.575 4.746 4.170 0.001 0.000 0.295 95 I C -1.423 174.710 176.117 0.028 0.000 1.114 95 I CA -1.132 60.135 61.300 -0.054 0.000 1.038 95 I CB 1.622 39.497 38.000 -0.208 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.248 127.770 120.570 -0.080 0.000 2.342 96 I HA 0.348 4.519 4.170 0.001 0.000 0.291 96 I C -0.753 175.351 176.117 -0.022 0.000 1.010 96 I CA -0.592 60.696 61.300 -0.021 0.000 1.308 96 I CB 1.465 39.408 38.000 -0.095 0.000 1.400 96 I HN 0.190 nan 8.210 nan 0.000 0.488 97 V N 5.729 125.642 119.914 -0.000 0.000 2.540 97 V HA 0.310 4.430 4.120 0.001 0.000 0.302 97 V C 0.040 176.122 176.094 -0.019 0.000 1.035 97 V CA -0.840 61.460 62.300 0.000 0.000 0.873 97 V CB 1.702 33.536 31.823 0.017 0.000 0.992 97 V HN 0.560 nan 8.190 nan 0.000 0.428 98 H N 2.589 121.649 119.070 -0.017 0.000 2.732 98 H HA 0.188 4.744 4.556 0.001 0.000 0.351 98 H C 1.075 176.324 175.328 -0.132 0.000 1.090 98 H CA 0.954 56.969 56.048 -0.055 0.000 1.431 98 H CB 1.880 31.506 29.762 -0.226 0.000 1.447 98 H HN 0.847 nan 8.280 nan 0.000 0.582 99 G N 3.044 111.925 108.800 0.135 0.000 2.744 99 G HA2 -0.155 3.805 3.960 0.001 0.000 0.211 99 G HA3 -0.155 3.805 3.960 0.001 0.000 0.211 99 G C 1.359 176.273 174.900 0.024 0.000 1.146 99 G CA -0.041 45.099 45.100 0.067 0.000 0.787 99 G HN 0.616 nan 8.290 nan 0.000 0.534 100 F N 2.071 122.102 119.950 0.134 0.000 2.269 100 F HA 0.160 4.687 4.527 0.001 0.000 0.301 100 F C -0.569 175.246 175.800 0.026 0.000 1.082 100 F CA -0.027 58.011 58.000 0.062 0.000 1.360 100 F CB -1.425 37.595 39.000 0.034 0.000 1.041 100 F HN 0.010 nan 8.300 nan 0.000 0.512 101 P HA 0.251 nan 4.420 nan 0.000 0.242 101 P C 0.363 177.605 177.300 -0.097 0.000 1.197 101 P CA 1.204 64.134 63.100 -0.283 0.000 0.765 101 P CB -0.103 31.376 31.700 -0.367 0.000 0.936 102 G N -1.151 107.613 108.800 -0.060 0.000 2.555 102 G HA2 0.061 4.022 3.960 0.001 0.000 0.686 102 G HA3 0.061 4.022 3.960 0.001 0.000 0.686 102 G C 0.729 175.624 174.900 -0.009 0.000 1.275 102 G CA -0.482 44.612 45.100 -0.010 0.000 0.871 102 G HN 0.076 nan 8.290 nan 0.000 0.603 103 A N -0.233 122.592 122.820 0.008 0.000 1.933 103 A HA 0.059 4.379 4.320 0.001 0.000 0.218 103 A C 2.169 179.755 177.584 0.003 0.000 1.175 103 A CA 2.635 54.678 52.037 0.010 0.000 0.628 103 A CB -0.588 18.423 19.000 0.017 0.000 0.814 103 A HN 1.420 nan 8.150 nan 0.000 0.444 104 D N -0.220 120.180 120.400 0.000 0.000 2.144 104 D HA -0.094 4.546 4.640 0.001 0.000 0.199 104 D C 1.812 178.109 176.300 -0.005 0.000 0.984 104 D CA 1.638 55.638 54.000 -0.001 0.000 0.834 104 D CB -0.919 39.881 40.800 -0.000 0.000 0.955 104 D HN 0.294 nan 8.370 nan 0.000 0.465 105 S N -0.323 115.367 115.700 -0.016 0.000 2.383 105 S HA -0.055 4.416 4.470 0.001 0.000 0.227 105 S C 2.201 176.792 174.600 -0.015 0.000 1.026 105 S CA 0.754 58.940 58.200 -0.024 0.000 0.981 105 S CB -0.166 63.002 63.200 -0.053 0.000 0.818 105 S HN 0.195 nan 8.310 nan 0.000 0.472 106 V N 1.847 121.752 119.914 -0.014 0.000 2.379 106 V HA -0.090 4.031 4.120 0.001 0.000 0.245 106 V C 2.423 178.520 176.094 0.004 0.000 1.044 106 V CA 1.402 63.698 62.300 -0.005 0.000 1.036 106 V CB -0.541 31.279 31.823 -0.004 0.000 0.664 106 V HN 0.365 nan 8.190 nan 0.000 0.453 107 R N 0.202 120.705 120.500 0.005 0.000 2.105 107 R HA -0.154 4.187 4.340 0.001 0.000 0.239 107 R C 2.420 178.730 176.300 0.017 0.000 1.135 107 R CA 1.476 57.582 56.100 0.009 0.000 0.967 107 R CB -0.597 29.708 30.300 0.009 0.000 0.861 107 R HN 0.544 nan 8.270 nan 0.000 0.442 108 A N 0.603 123.432 122.820 0.016 0.000 1.933 108 A HA -0.186 4.135 4.320 0.001 0.000 0.218 108 A C 2.439 180.048 177.584 0.041 0.000 1.175 108 A CA 1.518 53.569 52.037 0.024 0.000 0.628 108 A CB -0.697 18.313 19.000 0.016 0.000 0.814 108 A HN 0.442 nan 8.150 nan 0.000 0.444 109 C N -0.882 118.442 119.300 0.041 0.000 2.466 109 C HA 0.024 4.484 4.460 0.001 0.000 0.278 109 C C 2.597 177.648 174.990 0.101 0.000 1.288 109 C CA 0.794 59.855 59.018 0.072 0.000 1.722 109 C CB -1.502 26.271 27.740 0.054 0.000 2.017 109 C HN 0.622 nan 8.230 nan 0.000 0.488 110 L N 1.396 122.652 121.223 0.056 0.000 2.083 110 L HA -0.161 4.179 4.340 0.001 0.000 0.209 110 L C 2.335 179.228 176.870 0.039 0.000 1.083 110 L CA 1.343 56.205 54.840 0.037 0.000 0.752 110 L CB -0.721 41.342 42.059 0.007 0.000 0.899 110 L HN 0.417 nan 8.230 nan 0.000 0.433 111 N N -0.326 118.399 118.700 0.041 0.000 2.120 111 N HA -0.133 4.607 4.740 0.001 0.000 0.188 111 N C 1.867 177.409 175.510 0.055 0.000 1.024 111 N CA 1.200 54.271 53.050 0.035 0.000 0.852 111 N CB -0.429 38.077 38.487 0.030 0.000 1.003 111 N HN 0.121 nan 8.380 nan 0.000 0.424 112 V N 1.462 121.435 119.914 0.100 0.000 2.358 112 V HA -0.127 3.993 4.120 0.001 0.000 0.246 112 V C 2.413 178.600 176.094 0.155 0.000 1.047 112 V CA 1.608 64.000 62.300 0.153 0.000 1.035 112 V CB -0.985 30.967 31.823 0.216 0.000 0.658 112 V HN 0.269 nan 8.190 nan 0.000 0.452 113 A N -0.181 122.736 122.820 0.163 0.000 1.940 113 A HA -0.298 4.022 4.320 0.001 0.000 0.219 113 A C 2.289 179.791 177.584 -0.137 0.000 1.176 113 A CA 2.149 54.134 52.037 -0.085 0.000 0.631 113 A CB -0.500 18.493 19.000 -0.012 0.000 0.814 113 A HN 0.646 nan 8.150 nan 0.000 0.446 114 E N -0.104 120.065 120.200 -0.052 0.000 2.072 114 E HA -0.222 4.128 4.350 0.001 0.000 0.191 114 E C 1.860 178.429 176.600 -0.052 0.000 0.985 114 E CA 1.355 57.722 56.400 -0.055 0.000 0.801 114 E CB -0.149 29.535 29.700 -0.027 0.000 0.750 114 E HN 0.753 nan 8.360 nan 0.000 0.452 115 E N -0.134 120.051 120.200 -0.025 0.000 2.110 115 E HA -0.161 4.189 4.350 0.001 0.000 0.193 115 E C 1.771 178.350 176.600 -0.036 0.000 0.988 115 E CA 1.288 57.679 56.400 -0.014 0.000 0.804 115 E CB -0.029 29.682 29.700 0.018 0.000 0.745 115 E HN 0.385 nan 8.360 nan 0.000 0.458 116 M N -0.649 118.907 119.600 -0.074 0.000 2.428 116 M HA 0.201 4.682 4.480 0.001 0.000 0.239 116 M C 0.733 176.918 176.300 -0.192 0.000 1.121 116 M CA 0.274 55.505 55.300 -0.116 0.000 1.019 116 M CB 1.011 33.553 32.600 -0.097 0.000 1.485 116 M HN 0.203 nan 8.290 nan 0.000 0.484 117 G N 2.137 110.827 108.800 -0.184 0.000 2.246 117 G HA2 -0.214 3.747 3.960 0.001 0.000 0.273 117 G HA3 -0.214 3.747 3.960 0.001 0.000 0.273 117 G C -0.087 174.659 174.900 -0.256 0.000 1.055 117 G CA 0.047 45.042 45.100 -0.176 0.000 0.851 117 G HN 0.338 nan 8.290 nan 0.000 0.500 118 R N -0.517 119.736 120.500 -0.412 0.000 3.084 118 R HA 0.796 5.137 4.340 0.001 0.000 0.234 118 R C 0.167 176.267 176.300 -0.333 0.000 1.433 118 R CA -0.786 55.005 56.100 -0.515 0.000 1.053 118 R CB 0.536 30.097 30.300 -1.232 0.000 1.449 118 R HN 0.465 nan 8.270 nan 0.000 0.505 119 E N -0.098 119.984 120.200 -0.197 0.000 2.312 119 E HA 0.510 4.861 4.350 0.001 0.000 0.267 119 E C -1.022 175.660 176.600 0.136 0.000 0.894 119 E CA -0.990 55.387 56.400 -0.038 0.000 0.773 119 E CB 2.851 32.535 29.700 -0.026 0.000 1.241 119 E HN 0.016 nan 8.360 nan 0.000 0.432 120 V N 2.373 122.321 119.914 0.056 0.000 2.459 120 V HA 0.378 4.499 4.120 0.001 0.000 0.295 120 V C -1.063 175.012 176.094 -0.033 0.000 1.029 120 V CA -0.603 61.756 62.300 0.098 0.000 0.874 120 V CB 0.779 32.625 31.823 0.039 0.000 0.985 120 V HN 0.511 nan 8.190 nan 0.000 0.438 121 F N 4.557 124.481 119.950 -0.043 0.000 2.427 121 F HA 0.549 5.077 4.527 0.001 0.000 0.346 121 F C -0.109 175.623 175.800 -0.112 0.000 1.120 121 F CA -0.638 57.316 58.000 -0.077 0.000 1.033 121 F CB 1.708 40.694 39.000 -0.023 0.000 1.126 121 F HN 0.290 nan 8.300 nan 0.000 0.462 122 L N 5.761 126.926 121.223 -0.096 0.000 2.260 122 L HA 0.444 4.784 4.340 0.001 0.000 0.289 122 L C -0.889 176.027 176.870 0.077 0.000 1.057 122 L CA -0.604 54.204 54.840 -0.053 0.000 0.811 122 L CB 0.643 42.599 42.059 -0.172 0.000 1.184 122 L HN 0.508 nan 8.230 nan 0.000 0.429 123 L N 5.655 126.916 121.223 0.062 0.000 2.315 123 L HA 0.351 4.691 4.340 0.001 0.000 0.283 123 L C 1.029 178.001 176.870 0.171 0.000 1.089 123 L CA 0.815 55.697 54.840 0.071 0.000 0.833 123 L CB 0.662 42.646 42.059 -0.125 0.000 1.170 123 L HN 0.939 nan 8.230 nan 0.000 0.442 124 T N 1.165 115.837 114.554 0.197 0.000 3.356 124 T HA 0.161 4.512 4.350 0.001 0.000 0.220 124 T C 0.469 175.291 174.700 0.203 0.000 0.963 124 T CA 0.006 62.232 62.100 0.210 0.000 1.540 124 T CB -0.326 68.654 68.868 0.186 0.000 1.320 124 T HN 0.571 nan 8.240 nan 0.000 0.448 125 E N 0.452 120.740 120.200 0.147 0.000 2.191 125 E HA 0.460 4.810 4.350 0.001 0.000 0.278 125 E C -0.653 176.027 176.600 0.134 0.000 0.972 125 E CA -0.538 55.937 56.400 0.125 0.000 0.804 125 E CB 1.067 30.805 29.700 0.063 0.000 1.110 125 E HN 0.413 nan 8.360 nan 0.000 0.394 126 M N 1.994 121.693 119.600 0.165 0.000 2.227 126 M HA 0.079 4.560 4.480 0.001 0.000 0.316 126 M C 1.284 177.669 176.300 0.142 0.000 1.144 126 M CA -0.061 55.367 55.300 0.214 0.000 1.121 126 M CB 1.303 34.142 32.600 0.399 0.000 1.440 126 M HN 0.684 nan 8.290 nan 0.000 0.473 127 S N -0.976 114.842 115.700 0.196 0.000 2.501 127 S HA 0.004 4.474 4.470 0.001 0.000 0.220 127 S C 0.613 175.278 174.600 0.108 0.000 0.997 127 S CA -0.157 58.114 58.200 0.118 0.000 0.919 127 S CB -0.412 62.850 63.200 0.103 0.000 0.778 127 S HN 0.775 nan 8.310 nan 0.000 0.523 128 H N 1.043 120.131 119.070 0.030 0.000 2.546 128 H HA 0.423 4.980 4.556 0.001 0.000 0.365 128 H C -2.322 173.010 175.328 0.007 0.000 1.220 128 H CA -1.814 54.246 56.048 0.020 0.000 1.386 128 H CB -0.494 29.286 29.762 0.029 0.000 1.510 128 H HN -0.094 nan 8.280 nan 0.000 0.591 129 P HA -0.106 nan 4.420 nan 0.000 0.216 129 P C 1.731 178.877 177.300 -0.256 0.000 1.153 129 P CA 2.385 65.400 63.100 -0.143 0.000 0.858 129 P CB -0.407 31.268 31.700 -0.042 0.000 0.789 130 G N -0.107 108.529 108.800 -0.272 0.000 2.479 130 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 130 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 130 G C 1.561 176.245 174.900 -0.360 0.000 1.115 130 G CA 0.733 45.705 45.100 -0.214 0.000 0.757 130 G HN 0.344 nan 8.290 nan 0.000 0.560 131 A N 0.767 123.152 122.820 -0.726 0.000 2.070 131 A HA -0.004 4.317 4.320 0.001 0.000 0.220 131 A C 2.072 179.531 177.584 -0.208 0.000 1.159 131 A CA 1.596 53.408 52.037 -0.375 0.000 0.656 131 A CB -0.254 18.547 19.000 -0.332 0.000 0.800 131 A HN 0.498 nan 8.150 nan 0.000 0.453 132 E N -1.044 119.022 120.200 -0.224 0.000 2.347 132 E HA -0.097 4.254 4.350 0.001 0.000 0.196 132 E C 1.853 178.322 176.600 -0.218 0.000 1.008 132 E CA 0.688 56.984 56.400 -0.173 0.000 0.852 132 E CB -0.190 29.419 29.700 -0.152 0.000 0.783 132 E HN 0.761 nan 8.360 nan 0.000 0.505 133 M N -0.509 118.903 119.600 -0.314 0.000 2.099 133 M HA -0.142 4.339 4.480 0.001 0.000 0.262 133 M C 0.899 176.751 176.300 -0.747 0.000 1.067 133 M CA 1.903 56.847 55.300 -0.594 0.000 1.124 133 M CB 0.213 32.354 32.600 -0.765 0.000 1.353 133 M HN 0.096 nan 8.290 nan 0.000 0.410 134 F N -2.314 117.584 119.950 -0.085 0.000 2.671 134 F HA 0.232 4.759 4.527 0.001 0.000 0.303 134 F C 1.679 177.431 175.800 -0.081 0.000 0.935 134 F CA -0.347 57.600 58.000 -0.087 0.000 1.136 134 F CB 0.041 38.966 39.000 -0.125 0.000 0.929 134 F HN -0.095 nan 8.300 nan 0.000 0.659 135 I N 0.690 121.310 120.570 0.083 0.000 2.202 135 I HA -0.276 3.894 4.170 0.001 0.000 0.242 135 I C 2.576 178.728 176.117 0.059 0.000 1.091 135 I CA 1.524 62.861 61.300 0.060 0.000 1.368 135 I CB -0.379 37.658 38.000 0.061 0.000 1.058 135 I HN 0.239 nan 8.210 nan 0.000 0.410 136 Q N 1.057 120.864 119.800 0.012 0.000 2.112 136 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 136 Q C 2.178 178.186 176.000 0.014 0.000 0.987 136 Q CA 2.079 57.882 55.803 0.001 0.000 0.858 136 Q CB -0.353 28.361 28.738 -0.040 0.000 0.905 136 Q HN 0.572 nan 8.270 nan 0.000 0.420 137 G N -0.558 108.253 108.800 0.017 0.000 2.471 137 G HA2 -0.110 3.850 3.960 0.001 0.000 0.219 137 G HA3 -0.110 3.850 3.960 0.001 0.000 0.219 137 G C 1.142 176.071 174.900 0.048 0.000 1.125 137 G CA 0.705 45.821 45.100 0.027 0.000 0.775 137 G HN 0.468 nan 8.290 nan 0.000 0.548 138 A N 0.033 122.895 122.820 0.070 0.000 2.303 138 A HA 0.701 5.021 4.320 0.001 0.000 0.217 138 A C 2.454 180.093 177.584 0.092 0.000 1.205 138 A CA 1.180 53.269 52.037 0.086 0.000 0.875 138 A CB -0.086 18.984 19.000 0.117 0.000 0.910 138 A HN 0.475 nan 8.150 nan 0.000 0.501 139 A N 0.871 123.740 122.820 0.083 0.000 1.908 139 A HA -0.214 4.106 4.320 0.001 0.000 0.218 139 A C 1.678 179.300 177.584 0.064 0.000 1.181 139 A CA 2.079 54.168 52.037 0.087 0.000 0.627 139 A CB -0.506 18.534 19.000 0.067 0.000 0.818 139 A HN 0.400 nan 8.150 nan 0.000 0.445 140 D N -0.866 119.556 120.400 0.036 0.000 2.117 140 D HA -0.141 4.499 4.640 0.001 0.000 0.197 140 D C 1.911 178.231 176.300 0.033 0.000 0.987 140 D CA 1.523 55.534 54.000 0.018 0.000 0.829 140 D CB -0.316 40.486 40.800 0.004 0.000 0.961 140 D HN 0.748 nan 8.370 nan 0.000 0.460 141 E N 0.064 120.292 120.200 0.046 0.000 2.106 141 E HA -0.101 4.249 4.350 0.001 0.000 0.192 141 E C 2.171 178.816 176.600 0.074 0.000 0.984 141 E CA 0.440 56.871 56.400 0.053 0.000 0.806 141 E CB -0.037 29.695 29.700 0.054 0.000 0.750 141 E HN 0.232 nan 8.360 nan 0.000 0.458 142 I N 0.866 121.495 120.570 0.097 0.000 2.226 142 I HA -0.252 3.919 4.170 0.001 0.000 0.245 142 I C 2.519 178.721 176.117 0.141 0.000 1.100 142 I CA 1.010 62.386 61.300 0.127 0.000 1.374 142 I CB -0.284 37.816 38.000 0.165 0.000 1.057 142 I HN 0.197 nan 8.210 nan 0.000 0.413 143 A N 0.741 123.633 122.820 0.119 0.000 1.902 143 A HA -0.186 4.134 4.320 0.001 0.000 0.217 143 A C 2.390 180.030 177.584 0.092 0.000 1.181 143 A CA 1.333 53.437 52.037 0.112 0.000 0.623 143 A CB -0.517 18.474 19.000 -0.016 0.000 0.818 143 A HN 0.299 nan 8.150 nan 0.000 0.443 144 R N -1.207 119.327 120.500 0.056 0.000 2.096 144 R HA -0.116 4.225 4.340 0.001 0.000 0.235 144 R C 2.340 178.684 176.300 0.072 0.000 1.127 144 R CA 1.590 57.718 56.100 0.046 0.000 0.968 144 R CB -0.445 29.874 30.300 0.031 0.000 0.861 144 R HN 0.721 nan 8.270 nan 0.000 0.440 145 M N 0.251 119.901 119.600 0.083 0.000 2.117 145 M HA -0.107 4.373 4.480 0.001 0.000 0.262 145 M C 2.047 178.406 176.300 0.099 0.000 1.065 145 M CA 2.165 57.512 55.300 0.079 0.000 1.114 145 M CB -0.375 32.270 32.600 0.075 0.000 1.361 145 M HN 0.214 nan 8.290 nan 0.000 0.408 146 G N -0.099 108.797 108.800 0.160 0.000 2.446 146 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 146 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 146 G C 1.332 176.355 174.900 0.204 0.000 1.168 146 G CA 1.152 46.371 45.100 0.199 0.000 0.771 146 G HN 0.410 nan 8.290 nan 0.000 0.551 147 V N 1.488 121.531 119.914 0.214 0.000 2.287 147 V HA -0.175 3.945 4.120 0.001 0.000 0.248 147 V C 2.565 178.711 176.094 0.087 0.000 1.053 147 V CA 2.209 64.598 62.300 0.147 0.000 1.027 147 V CB -0.441 31.428 31.823 0.077 0.000 0.646 147 V HN 0.293 nan 8.190 nan 0.000 0.447 148 D N 0.053 120.494 120.400 0.069 0.000 2.178 148 D HA -0.109 4.532 4.640 0.001 0.000 0.201 148 D C 1.913 178.236 176.300 0.039 0.000 0.980 148 D CA 1.177 55.204 54.000 0.046 0.000 0.842 148 D CB -0.130 40.694 40.800 0.040 0.000 0.948 148 D HN 0.373 nan 8.370 nan 0.000 0.472 149 L N -0.758 120.491 121.223 0.043 0.000 2.558 149 L HA 0.167 4.508 4.340 0.001 0.000 0.225 149 L C 1.450 178.329 176.870 0.016 0.000 1.128 149 L CA 0.411 55.266 54.840 0.025 0.000 0.868 149 L CB 0.037 42.107 42.059 0.019 0.000 1.006 149 L HN 0.114 nan 8.230 nan 0.000 0.454 150 G N 0.060 108.877 108.800 0.029 0.000 2.141 150 G HA2 -0.237 3.724 3.960 0.001 0.000 0.242 150 G HA3 -0.237 3.724 3.960 0.001 0.000 0.242 150 G C 0.232 175.130 174.900 -0.003 0.000 0.982 150 G CA -0.047 45.064 45.100 0.018 0.000 0.662 150 G HN 0.072 nan 8.290 nan 0.000 0.527 151 V N 0.936 120.841 119.914 -0.015 0.000 2.655 151 V HA 0.295 4.416 4.120 0.001 0.000 0.300 151 V C 1.252 177.288 176.094 -0.096 0.000 1.044 151 V CA 0.640 62.851 62.300 -0.148 0.000 1.095 151 V CB 1.446 33.079 31.823 -0.316 0.000 0.952 151 V HN 0.257 nan 8.190 nan 0.000 0.485 152 K N 2.443 122.739 120.400 -0.173 0.000 2.402 152 K HA 0.295 4.615 4.320 0.001 0.000 0.204 152 K C -0.076 176.483 176.600 -0.069 0.000 1.056 152 K CA 0.047 56.320 56.287 -0.023 0.000 1.069 152 K CB 0.443 32.919 32.500 -0.039 0.000 0.888 152 K HN 0.585 nan 8.250 nan 0.000 0.546 153 N N 0.589 119.027 118.700 -0.437 0.000 2.296 153 N HA 0.312 5.053 4.740 0.001 0.000 0.294 153 N C -1.190 173.950 175.510 -0.617 0.000 1.033 153 N CA -0.361 52.352 53.050 -0.562 0.000 0.839 153 N CB 1.575 39.221 38.487 -1.403 0.000 1.395 153 N HN -0.138 nan 8.380 nan 0.000 0.479 154 Y N -0.450 119.822 120.300 -0.048 0.000 2.581 154 Y HA 0.545 5.095 4.550 0.001 0.000 0.345 154 Y C -0.129 175.876 175.900 0.175 0.000 1.036 154 Y CA -0.913 57.234 58.100 0.079 0.000 1.042 154 Y CB 1.763 40.243 38.460 0.033 0.000 1.289 154 Y HN 0.081 nan 8.280 nan 0.000 0.471 155 V N 1.280 121.374 119.914 0.300 0.000 2.588 155 V HA 0.926 5.046 4.120 0.001 0.000 0.304 155 V C -0.088 176.094 176.094 0.146 0.000 1.042 155 V CA -0.588 61.824 62.300 0.187 0.000 0.877 155 V CB 1.439 33.339 31.823 0.129 0.000 0.996 155 V HN 0.939 nan 8.190 nan 0.000 0.425 156 G N 3.960 112.818 108.800 0.097 0.000 2.672 156 G HA2 0.778 4.738 3.960 0.001 0.000 0.292 156 G HA3 0.778 4.738 3.960 0.001 0.000 0.292 156 G C -3.287 171.644 174.900 0.053 0.000 1.375 156 G CA -1.558 43.585 45.100 0.071 0.000 0.890 156 G HN 0.491 nan 8.290 nan 0.000 0.476 157 P HA 0.164 nan 4.420 nan 0.000 0.287 157 P C 0.708 178.026 177.300 0.030 0.000 1.294 157 P CA -0.018 63.105 63.100 0.037 0.000 0.776 157 P CB 2.026 33.745 31.700 0.031 0.000 0.889 158 S N 3.214 118.936 115.700 0.037 0.000 2.402 158 S HA -0.112 4.359 4.470 0.001 0.000 0.229 158 S C 1.678 176.297 174.600 0.033 0.000 1.021 158 S CA 2.062 60.286 58.200 0.040 0.000 0.974 158 S CB -1.039 62.181 63.200 0.033 0.000 0.800 158 S HN 0.621 nan 8.310 nan 0.000 0.484 159 T N -0.450 114.119 114.554 0.024 0.000 3.051 159 T HA 0.092 4.442 4.350 0.001 0.000 0.269 159 T C 0.794 175.496 174.700 0.003 0.000 1.127 159 T CA 0.418 62.526 62.100 0.014 0.000 1.107 159 T CB -0.298 68.578 68.868 0.013 0.000 0.898 159 T HN 0.368 nan 8.240 nan 0.000 0.517 160 R N 1.040 121.538 120.500 -0.003 0.000 2.629 160 R HA 0.280 4.620 4.340 0.001 0.000 0.275 160 R C -2.596 173.680 176.300 -0.041 0.000 1.719 160 R CA -1.721 54.364 56.100 -0.024 0.000 1.472 160 R CB 1.443 31.720 30.300 -0.038 0.000 1.237 160 R HN 0.146 nan 8.270 nan 0.000 0.589 161 P HA -0.239 nan 4.420 nan 0.000 0.219 161 P C 1.277 178.429 177.300 -0.247 0.000 1.146 161 P CA 1.063 64.145 63.100 -0.031 0.000 0.808 161 P CB 0.341 32.124 31.700 0.138 0.000 0.779 162 E N -0.003 120.098 120.200 -0.165 0.000 2.150 162 E HA -0.174 4.177 4.350 0.001 0.000 0.193 162 E C 1.687 178.150 176.600 -0.230 0.000 0.985 162 E CA 1.146 57.423 56.400 -0.206 0.000 0.814 162 E CB -0.597 29.040 29.700 -0.105 0.000 0.752 162 E HN 0.154 nan 8.360 nan 0.000 0.466 163 R N 0.287 120.686 120.500 -0.168 0.000 2.093 163 R HA 0.058 4.399 4.340 0.001 0.000 0.224 163 R C 2.463 178.656 176.300 -0.178 0.000 1.101 163 R CA 0.509 56.526 56.100 -0.138 0.000 0.979 163 R CB -0.988 29.264 30.300 -0.080 0.000 0.877 163 R HN 0.229 nan 8.270 nan 0.000 0.441 164 L N 0.990 122.085 121.223 -0.213 0.000 2.083 164 L HA -0.094 4.246 4.340 0.001 0.000 0.209 164 L C 2.400 179.031 176.870 -0.399 0.000 1.083 164 L CA 1.690 56.403 54.840 -0.211 0.000 0.752 164 L CB -0.748 41.245 42.059 -0.110 0.000 0.899 164 L HN 0.097 nan 8.230 nan 0.000 0.433 165 S N -0.912 114.305 115.700 -0.804 0.000 2.356 165 S HA -0.242 4.229 4.470 0.001 0.000 0.223 165 S C 2.276 176.669 174.600 -0.344 0.000 1.032 165 S CA 1.333 58.993 58.200 -0.901 0.000 1.005 165 S CB -0.298 62.250 63.200 -1.087 0.000 0.867 165 S HN 0.472 nan 8.310 nan 0.000 0.449 166 R N 0.979 121.322 120.500 -0.262 0.000 2.081 166 R HA 0.025 4.365 4.340 0.001 0.000 0.235 166 R C 2.161 178.386 176.300 -0.125 0.000 1.131 166 R CA 1.694 57.704 56.100 -0.150 0.000 0.960 166 R CB -1.262 28.967 30.300 -0.119 0.000 0.856 166 R HN 0.486 nan 8.270 nan 0.000 0.436 167 L N 0.592 121.735 121.223 -0.134 0.000 2.046 167 L HA -0.051 4.290 4.340 0.001 0.000 0.208 167 L C 2.289 179.073 176.870 -0.144 0.000 1.077 167 L CA 2.105 56.872 54.840 -0.122 0.000 0.747 167 L CB -0.719 41.284 42.059 -0.093 0.000 0.896 167 L HN 0.191 nan 8.230 nan 0.000 0.432 168 R N 0.233 120.666 120.500 -0.113 0.000 2.096 168 R HA -0.194 4.146 4.340 0.001 0.000 0.235 168 R C 2.249 178.512 176.300 -0.063 0.000 1.127 168 R CA 1.969 58.030 56.100 -0.065 0.000 0.968 168 R CB -0.700 29.625 30.300 0.041 0.000 0.861 168 R HN 0.651 nan 8.270 nan 0.000 0.440 169 E N -0.221 119.941 120.200 -0.064 0.000 2.077 169 E HA -0.174 4.177 4.350 0.001 0.000 0.193 169 E C 1.816 178.379 176.600 -0.062 0.000 0.989 169 E CA 1.667 58.038 56.400 -0.047 0.000 0.800 169 E CB -0.109 29.562 29.700 -0.048 0.000 0.746 169 E HN 0.478 nan 8.360 nan 0.000 0.452 170 I N 1.292 121.808 120.570 -0.090 0.000 2.286 170 I HA -0.210 3.960 4.170 0.001 0.000 0.245 170 I C 2.514 178.553 176.117 -0.131 0.000 1.104 170 I CA 0.868 62.111 61.300 -0.095 0.000 1.397 170 I CB -0.241 37.701 38.000 -0.097 0.000 1.072 170 I HN 0.282 nan 8.210 nan 0.000 0.417 171 I N -1.082 119.353 120.570 -0.224 0.000 3.251 171 I HA 0.321 4.492 4.170 0.001 0.000 0.277 171 I C 1.035 177.074 176.117 -0.131 0.000 1.268 171 I CA 0.397 61.520 61.300 -0.294 0.000 1.449 171 I CB -0.784 36.790 38.000 -0.710 0.000 1.083 171 I HN 0.238 nan 8.210 nan 0.000 0.464 172 G N 1.629 110.381 108.800 -0.080 0.000 2.746 172 G HA2 -0.198 3.763 3.960 0.001 0.000 0.685 172 G HA3 -0.198 3.763 3.960 0.001 0.000 0.685 172 G C 0.009 174.908 174.900 -0.002 0.000 1.350 172 G CA -0.052 45.033 45.100 -0.025 0.000 0.837 172 G HN 0.270 nan 8.290 nan 0.000 0.564 173 Q N -0.248 119.563 119.800 0.019 0.000 2.297 173 Q HA -0.005 4.336 4.340 0.001 0.000 0.204 173 Q C 1.765 177.798 176.000 0.054 0.000 0.962 173 Q CA 1.699 57.524 55.803 0.037 0.000 0.879 173 Q CB 0.035 28.794 28.738 0.034 0.000 0.947 173 Q HN 0.701 nan 8.270 nan 0.000 0.462 174 D N 0.290 120.721 120.400 0.052 0.000 2.323 174 D HA 0.025 4.665 4.640 0.001 0.000 0.209 174 D C 0.246 176.607 176.300 0.101 0.000 0.973 174 D CA 0.217 54.257 54.000 0.067 0.000 0.874 174 D CB 0.317 41.146 40.800 0.047 0.000 0.930 174 D HN -0.036 nan 8.370 nan 0.000 0.521 175 S N 0.417 116.182 115.700 0.109 0.000 2.585 175 S HA 0.185 4.656 4.470 0.001 0.000 0.273 175 S C -0.202 174.542 174.600 0.240 0.000 1.339 175 S CA -0.534 57.775 58.200 0.182 0.000 1.028 175 S CB 0.797 64.105 63.200 0.180 0.000 0.906 175 S HN 0.068 nan 8.310 nan 0.000 0.528 176 F N 3.026 123.032 119.950 0.094 0.000 2.410 176 F HA 0.601 5.128 4.527 0.001 0.000 0.349 176 F C -0.719 175.183 175.800 0.170 0.000 1.117 176 F CA -1.170 56.886 58.000 0.093 0.000 1.104 176 F CB 0.657 39.678 39.000 0.034 0.000 1.122 176 F HN 0.323 nan 8.300 nan 0.000 0.483 177 L N 8.945 130.009 121.223 -0.265 0.000 2.376 177 L HA 0.609 4.950 4.340 0.001 0.000 0.275 177 L C -1.052 175.633 176.870 -0.309 0.000 0.987 177 L CA -0.690 54.068 54.840 -0.138 0.000 0.828 177 L CB 1.272 43.317 42.059 -0.024 0.000 1.249 177 L HN 0.582 nan 8.230 nan 0.000 0.409 178 I N 0.986 121.469 120.570 -0.145 0.000 2.648 178 I HA 0.823 4.993 4.170 0.001 0.000 0.304 178 I C -0.644 175.457 176.117 -0.026 0.000 1.009 178 I CA -0.541 60.678 61.300 -0.135 0.000 1.114 178 I CB 2.181 40.114 38.000 -0.110 0.000 1.293 178 I HN 0.624 nan 8.210 nan 0.000 0.449 179 S N 5.571 121.256 115.700 -0.025 0.000 2.736 179 S HA 0.647 5.117 4.470 0.001 0.000 0.285 179 S C -2.837 171.768 174.600 0.008 0.000 1.163 179 S CA -1.073 57.132 58.200 0.008 0.000 1.025 179 S CB 1.767 64.981 63.200 0.023 0.000 1.030 179 S HN 0.661 nan 8.310 nan 0.000 0.486 180 P HA 0.610 nan 4.420 nan 0.000 0.285 180 P C 0.460 177.777 177.300 0.029 0.000 1.285 180 P CA -0.015 63.095 63.100 0.018 0.000 0.854 180 P CB 1.327 33.038 31.700 0.019 0.000 1.180 181 G N -1.146 107.669 108.800 0.025 0.000 2.168 181 G HA2 -0.138 3.823 3.960 0.001 0.000 0.197 181 G HA3 -0.138 3.823 3.960 0.001 0.000 0.197 181 G C -0.309 174.599 174.900 0.013 0.000 0.997 181 G CA -0.270 44.846 45.100 0.027 0.000 0.658 181 G HN 0.473 nan 8.290 nan 0.000 0.513 182 V N 0.841 120.758 119.914 0.005 0.000 2.498 182 V HA 0.660 4.780 4.120 0.001 0.000 0.279 182 V C 1.571 177.654 176.094 -0.019 0.000 1.048 182 V CA 1.302 63.600 62.300 -0.004 0.000 0.967 182 V CB 0.560 32.381 31.823 -0.004 0.000 0.988 182 V HN 1.955 nan 8.190 nan 0.000 0.473 183 G N 4.918 113.705 108.800 -0.021 0.000 3.226 183 G HA2 -0.214 3.747 3.960 0.001 0.000 0.270 183 G HA3 -0.214 3.747 3.960 0.001 0.000 0.270 183 G C 1.160 176.039 174.900 -0.035 0.000 1.592 183 G CA 0.362 45.440 45.100 -0.035 0.000 1.055 183 G HN 1.328 nan 8.290 nan 0.000 0.582 184 A N -0.111 122.679 122.820 -0.050 0.000 1.917 184 A HA -0.051 4.269 4.320 0.001 0.000 0.219 184 A C 2.234 179.806 177.584 -0.020 0.000 1.182 184 A CA 2.627 54.638 52.037 -0.045 0.000 0.633 184 A CB -0.599 18.361 19.000 -0.067 0.000 0.819 184 A HN 0.779 nan 8.150 nan 0.000 0.448 185 Q N -2.145 117.651 119.800 -0.008 0.000 2.451 185 Q HA 0.252 4.592 4.340 0.001 0.000 0.206 185 Q C 1.237 177.241 176.000 0.007 0.000 0.947 185 Q CA 0.481 56.289 55.803 0.009 0.000 0.937 185 Q CB 0.154 28.908 28.738 0.026 0.000 1.025 185 Q HN 0.911 nan 8.270 nan 0.000 0.511 186 G N -0.079 108.721 108.800 -0.001 0.000 2.231 186 G HA2 -0.193 3.767 3.960 0.001 0.000 0.206 186 G HA3 -0.193 3.767 3.960 0.001 0.000 0.206 186 G C 0.384 175.285 174.900 0.002 0.000 0.996 186 G CA -0.501 44.598 45.100 -0.001 0.000 0.645 186 G HN 0.506 nan 8.290 nan 0.000 0.498 187 G N 0.058 108.862 108.800 0.006 0.000 2.544 187 G HA2 0.450 4.411 3.960 0.001 0.000 0.242 187 G HA3 0.450 4.411 3.960 0.001 0.000 0.242 187 G C -0.550 174.354 174.900 0.006 0.000 1.247 187 G CA 0.666 45.773 45.100 0.011 0.000 0.840 187 G HN 0.402 nan 8.290 nan 0.000 0.578 188 D N 1.332 121.739 120.400 0.013 0.000 2.193 188 D HA 0.416 5.056 4.640 0.001 0.000 0.244 188 D C -1.378 174.926 176.300 0.006 0.000 1.064 188 D CA -1.827 52.177 54.000 0.006 0.000 0.845 188 D CB 2.223 43.029 40.800 0.009 0.000 1.148 188 D HN 0.017 nan 8.370 nan 0.000 0.464 189 P HA -0.067 nan 4.420 nan 0.000 0.213 189 P C 1.326 178.621 177.300 -0.008 0.000 1.170 189 P CA 1.320 64.416 63.100 -0.005 0.000 0.902 189 P CB 0.104 31.796 31.700 -0.012 0.000 0.789 190 G N -0.087 108.704 108.800 -0.014 0.000 2.421 190 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 190 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 190 G C 1.546 176.422 174.900 -0.039 0.000 1.171 190 G CA 0.653 45.736 45.100 -0.027 0.000 0.775 190 G HN 0.197 nan 8.290 nan 0.000 0.543 191 E N 0.399 120.590 120.200 -0.015 0.000 2.110 191 E HA -0.088 4.262 4.350 0.001 0.000 0.193 191 E C 2.796 179.414 176.600 0.029 0.000 0.988 191 E CA 1.357 57.758 56.400 0.001 0.000 0.804 191 E CB -0.678 29.050 29.700 0.047 0.000 0.745 191 E HN 0.346 nan 8.360 nan 0.000 0.458 192 T N 1.707 116.291 114.554 0.050 0.000 2.788 192 T HA -0.065 4.285 4.350 0.001 0.000 0.268 192 T C 1.943 176.671 174.700 0.046 0.000 1.044 192 T CA 0.658 62.813 62.100 0.092 0.000 1.139 192 T CB -0.133 68.770 68.868 0.059 0.000 0.867 192 T HN 0.103 nan 8.240 nan 0.000 0.454 193 L N 0.548 121.757 121.223 -0.023 0.000 2.622 193 L HA 0.102 4.443 4.340 0.001 0.000 0.233 193 L C 2.496 179.276 176.870 -0.149 0.000 1.156 193 L CA 0.476 55.284 54.840 -0.053 0.000 0.866 193 L CB -0.345 41.691 42.059 -0.037 0.000 0.980 193 L HN 0.151 nan 8.230 nan 0.000 0.448 194 R N -0.746 119.572 120.500 -0.302 0.000 2.189 194 R HA -0.045 4.296 4.340 0.001 0.000 0.218 194 R C 1.363 177.186 176.300 -0.796 0.000 1.074 194 R CA 1.293 57.016 56.100 -0.628 0.000 0.991 194 R CB 0.051 29.744 30.300 -1.012 0.000 0.883 194 R HN 0.321 nan 8.270 nan 0.000 0.457 195 F N -1.014 118.928 119.950 -0.014 0.000 2.640 195 F HA 0.365 4.893 4.527 0.001 0.000 0.285 195 F C 0.933 176.715 175.800 -0.029 0.000 1.031 195 F CA -0.608 57.380 58.000 -0.020 0.000 1.240 195 F CB 0.141 39.128 39.000 -0.022 0.000 1.011 195 F HN -0.152 nan 8.300 nan 0.000 0.656 196 A N 0.552 123.446 122.820 0.124 0.000 2.293 196 A HA 0.271 4.592 4.320 0.001 0.000 0.302 196 A C 0.634 178.203 177.584 -0.024 0.000 1.119 196 A CA -0.353 51.701 52.037 0.028 0.000 0.823 196 A CB 0.251 19.260 19.000 0.014 0.000 1.097 196 A HN 0.232 nan 8.150 nan 0.000 0.491 197 D N 0.195 120.536 120.400 -0.098 0.000 2.234 197 D HA 0.235 4.876 4.640 0.001 0.000 0.205 197 D C 0.637 176.918 176.300 -0.032 0.000 0.962 197 D CA 1.732 55.701 54.000 -0.053 0.000 0.855 197 D CB 0.297 41.059 40.800 -0.063 0.000 0.951 197 D HN 0.668 nan 8.370 nan 0.000 0.500 198 A N 0.534 123.287 122.820 -0.113 0.000 2.572 198 A HA 0.601 4.922 4.320 0.001 0.000 0.295 198 A C -0.925 176.636 177.584 -0.038 0.000 1.072 198 A CA -0.807 51.213 52.037 -0.029 0.000 0.691 198 A CB 1.274 20.296 19.000 0.036 0.000 1.291 198 A HN 0.102 nan 8.150 nan 0.000 0.404 199 I N -0.864 119.704 120.570 -0.003 0.000 2.562 199 I HA 0.744 4.914 4.170 0.001 0.000 0.301 199 I C -0.843 175.274 176.117 0.000 0.000 1.003 199 I CA -0.857 60.441 61.300 -0.003 0.000 1.127 199 I CB 1.604 39.606 38.000 0.004 0.000 1.304 199 I HN 0.470 nan 8.210 nan 0.000 0.446 200 I N 5.360 125.927 120.570 -0.005 0.000 2.359 200 I HA 0.461 4.632 4.170 0.001 0.000 0.294 200 I C -0.660 175.459 176.117 0.003 0.000 0.987 200 I CA -0.782 60.516 61.300 -0.004 0.000 1.225 200 I CB 1.867 39.857 38.000 -0.017 0.000 1.366 200 I HN 0.351 nan 8.210 nan 0.000 0.466 201 V N 5.609 125.529 119.914 0.010 0.000 2.577 201 V HA 0.553 4.674 4.120 0.001 0.000 0.303 201 V C 0.448 176.554 176.094 0.021 0.000 1.042 201 V CA -0.319 61.980 62.300 -0.000 0.000 0.872 201 V CB 1.389 33.205 31.823 -0.013 0.000 0.998 201 V HN 0.958 nan 8.190 nan 0.000 0.423 202 G N 3.098 111.894 108.800 -0.006 0.000 2.508 202 G HA2 0.127 4.088 3.960 0.001 0.000 0.217 202 G HA3 0.127 4.088 3.960 0.001 0.000 0.217 202 G C 1.070 175.699 174.900 -0.452 0.000 2.004 202 G CA -0.133 44.985 45.100 0.031 0.000 0.750 202 G HN 0.542 nan 8.290 nan 0.000 0.730 203 R N 0.583 120.645 120.500 -0.730 0.000 2.133 203 R HA -0.084 4.257 4.340 0.001 0.000 0.247 203 R C 2.833 178.836 176.300 -0.495 0.000 1.151 203 R CA 1.665 57.199 56.100 -0.944 0.000 0.971 203 R CB -0.421 29.584 30.300 -0.491 0.000 0.866 203 R HN 0.298 nan 8.270 nan 0.000 0.447 204 S N 0.293 115.829 115.700 -0.274 0.000 2.419 204 S HA -0.096 4.375 4.470 0.001 0.000 0.235 204 S C 1.786 176.301 174.600 -0.142 0.000 1.019 204 S CA 1.039 59.141 58.200 -0.164 0.000 0.982 204 S CB -0.063 63.073 63.200 -0.107 0.000 0.789 204 S HN 0.255 nan 8.310 nan 0.000 0.490 205 I N -0.246 120.233 120.570 -0.151 0.000 2.685 205 I HA -0.018 4.153 4.170 0.001 0.000 0.251 205 I C 2.094 178.201 176.117 -0.017 0.000 1.102 205 I CA 0.548 61.808 61.300 -0.066 0.000 1.442 205 I CB -0.313 37.681 38.000 -0.009 0.000 1.194 205 I HN 0.368 nan 8.210 nan 0.000 0.448 206 Y N 0.841 121.141 120.300 -0.001 0.000 2.571 206 Y HA 0.142 4.693 4.550 0.001 0.000 0.294 206 Y C 1.649 177.554 175.900 0.009 0.000 1.141 206 Y CA 0.737 58.841 58.100 0.008 0.000 1.308 206 Y CB -0.872 37.598 38.460 0.016 0.000 1.002 206 Y HN 0.047 nan 8.280 nan 0.000 0.551 207 L N 0.551 121.737 121.223 -0.061 0.000 2.640 207 L HA 0.458 4.798 4.340 0.001 0.000 0.230 207 L C 1.293 178.157 176.870 -0.009 0.000 1.123 207 L CA -0.164 54.678 54.840 0.004 0.000 0.900 207 L CB -0.295 41.715 42.059 -0.082 0.000 1.146 207 L HN 0.265 nan 8.230 nan 0.000 0.484 208 A N -0.008 122.798 122.820 -0.023 0.000 2.386 208 A HA 0.044 4.364 4.320 0.001 0.000 0.248 208 A C 0.748 178.335 177.584 0.004 0.000 1.082 208 A CA -0.245 51.780 52.037 -0.020 0.000 0.789 208 A CB 0.299 19.279 19.000 -0.033 0.000 1.025 208 A HN 0.124 nan 8.150 nan 0.000 0.490 209 D N 0.036 120.436 120.400 -0.000 0.000 2.178 209 D HA -0.070 4.571 4.640 0.001 0.000 0.202 209 D C 0.146 176.452 176.300 0.010 0.000 0.974 209 D CA 1.473 55.477 54.000 0.008 0.000 0.841 209 D CB 0.129 40.930 40.800 0.003 0.000 0.953 209 D HN 0.497 nan 8.370 nan 0.000 0.478 210 N N -0.542 118.159 118.700 0.002 0.000 2.716 210 N HA 0.145 4.886 4.740 0.001 0.000 0.253 210 N C -2.267 173.240 175.510 -0.005 0.000 1.170 210 N CA -1.724 51.328 53.050 0.004 0.000 0.807 210 N CB 1.836 40.322 38.487 -0.002 0.000 1.183 210 N HN -0.262 nan 8.380 nan 0.000 0.524 211 P HA -0.105 nan 4.420 nan 0.000 0.216 211 P C 1.026 178.317 177.300 -0.015 0.000 1.153 211 P CA 1.419 64.524 63.100 0.009 0.000 0.858 211 P CB 0.379 32.105 31.700 0.044 0.000 0.789 212 A N -0.188 122.642 122.820 0.016 0.000 1.902 212 A HA -0.117 4.204 4.320 0.001 0.000 0.217 212 A C 2.315 179.811 177.584 -0.146 0.000 1.181 212 A CA 2.091 54.143 52.037 0.025 0.000 0.623 212 A CB -1.585 17.509 19.000 0.156 0.000 0.818 212 A HN 0.200 nan 8.150 nan 0.000 0.443 213 A N -0.228 122.542 122.820 -0.084 0.000 1.930 213 A HA 0.204 4.525 4.320 0.001 0.000 0.217 213 A C 2.480 179.973 177.584 -0.151 0.000 1.175 213 A CA 1.935 53.907 52.037 -0.109 0.000 0.627 213 A CB -0.921 18.048 19.000 -0.052 0.000 0.815 213 A HN 1.001 nan 8.150 nan 0.000 0.443 214 A N -0.047 122.699 122.820 -0.123 0.000 1.877 214 A HA 0.175 4.495 4.320 0.001 0.000 0.216 214 A C 2.512 179.993 177.584 -0.173 0.000 1.186 214 A CA 2.051 54.017 52.037 -0.118 0.000 0.620 214 A CB -1.030 17.921 19.000 -0.083 0.000 0.822 214 A HN 1.019 nan 8.150 nan 0.000 0.443 215 A N -0.097 122.582 122.820 -0.236 0.000 1.902 215 A HA 0.152 4.473 4.320 0.001 0.000 0.217 215 A C 2.517 179.804 177.584 -0.495 0.000 1.181 215 A CA 2.151 54.002 52.037 -0.309 0.000 0.623 215 A CB -1.067 17.762 19.000 -0.284 0.000 0.818 215 A HN 1.082 nan 8.150 nan 0.000 0.443 216 A N -0.492 121.866 122.820 -0.770 0.000 1.933 216 A HA 0.095 4.415 4.320 0.001 0.000 0.218 216 A C 2.404 179.833 177.584 -0.258 0.000 1.175 216 A CA 1.981 53.634 52.037 -0.640 0.000 0.628 216 A CB -1.378 17.320 19.000 -0.504 0.000 0.814 216 A HN 0.748 nan 8.150 nan 0.000 0.444 217 G N -0.118 108.563 108.800 -0.199 0.000 2.422 217 G HA2 -0.169 3.791 3.960 0.001 0.000 0.218 217 G HA3 -0.169 3.791 3.960 0.001 0.000 0.218 217 G C 1.524 176.370 174.900 -0.090 0.000 1.146 217 G CA 1.092 46.124 45.100 -0.112 0.000 0.769 217 G HN 0.481 nan 8.290 nan 0.000 0.547 218 I N 0.529 121.038 120.570 -0.103 0.000 2.202 218 I HA -0.120 4.050 4.170 0.001 0.000 0.242 218 I C 2.651 178.739 176.117 -0.048 0.000 1.091 218 I CA 0.792 62.052 61.300 -0.067 0.000 1.368 218 I CB -0.161 37.800 38.000 -0.065 0.000 1.058 218 I HN 0.137 nan 8.210 nan 0.000 0.410 219 I N 0.496 121.033 120.570 -0.056 0.000 2.264 219 I HA -0.288 3.883 4.170 0.001 0.000 0.248 219 I C 2.704 178.818 176.117 -0.004 0.000 1.111 219 I CA 1.321 62.616 61.300 -0.008 0.000 1.382 219 I CB -0.522 37.498 38.000 0.032 0.000 1.060 219 I HN 0.372 nan 8.210 nan 0.000 0.418 220 E N 1.510 121.697 120.200 -0.023 0.000 2.072 220 E HA -0.227 4.124 4.350 0.001 0.000 0.191 220 E C 2.138 178.730 176.600 -0.014 0.000 0.985 220 E CA 1.930 58.322 56.400 -0.013 0.000 0.801 220 E CB -0.132 29.555 29.700 -0.022 0.000 0.750 220 E HN 0.496 nan 8.360 nan 0.000 0.452 221 S N 0.775 116.461 115.700 -0.022 0.000 2.500 221 S HA -0.047 4.424 4.470 0.001 0.000 0.239 221 S C 1.551 176.142 174.600 -0.016 0.000 0.989 221 S CA 0.641 58.829 58.200 -0.020 0.000 0.951 221 S CB -0.836 62.349 63.200 -0.025 0.000 0.759 221 S HN 0.423 nan 8.310 nan 0.000 0.523 222 I N 0.000 120.563 120.570 -0.011 0.000 2.984 222 I HA 0.000 4.170 4.170 0.001 0.000 0.288 222 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 222 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494