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 3ajx_1_C DATA FIRST_RESID 3001 DATA SEQUENCE MKLQVAIDLL STEAALELAG KVAEYVDIIE LGTPLIKAEG LSVITAVKKA DATA SEQUENCE HPDKIVFADM KTMDAGELEA DIAFKAGADL VTVLGSADDS TIAGAVKAAQ DATA SEQUENCE AHNKGVVVDL IGIEDKATRA QEVRALGAKF VEMHAGLDEQ AKPGFDLNGL DATA SEQUENCE LAAGEKARVP FSVAGGVKVA TIPAVQKAGA EVAVAGGAIY GAADPAAAAK DATA SEQUENCE ELRAAIA 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 3001 M HA 0.000 nan 4.480 nan 0.000 0.227 3001 M C 0.000 176.237 176.300 -0.105 0.000 1.140 3001 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 3001 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 3002 K N 2.091 122.414 120.400 -0.128 0.000 2.090 3002 K HA 0.714 5.035 4.320 0.001 0.000 0.249 3002 K C -1.289 175.254 176.600 -0.095 0.000 0.995 3002 K CA -0.858 55.370 56.287 -0.098 0.000 0.914 3002 K CB 1.538 33.976 32.500 -0.102 0.000 1.057 3002 K HN 0.539 nan 8.250 nan 0.000 0.462 3003 L N 1.476 122.660 121.223 -0.065 0.000 2.333 3003 L HA 0.264 4.605 4.340 0.001 0.000 0.280 3003 L C -1.062 175.771 176.870 -0.061 0.000 1.004 3003 L CA -0.001 54.803 54.840 -0.060 0.000 0.820 3003 L CB 1.615 43.656 42.059 -0.031 0.000 1.247 3003 L HN 0.607 nan 8.230 nan 0.000 0.416 3004 Q N 3.800 123.548 119.800 -0.086 0.000 2.340 3004 Q HA 0.578 4.918 4.340 0.001 0.000 0.268 3004 Q C -1.873 174.066 176.000 -0.101 0.000 1.031 3004 Q CA -0.716 55.021 55.803 -0.110 0.000 0.804 3004 Q CB 2.366 30.992 28.738 -0.186 0.000 1.286 3004 Q HN 0.625 nan 8.270 nan 0.000 0.448 3005 V N 3.338 123.205 119.914 -0.078 0.000 2.394 3005 V HA 0.749 4.869 4.120 0.001 0.000 0.282 3005 V C -0.718 175.348 176.094 -0.046 0.000 1.031 3005 V CA -0.238 62.038 62.300 -0.040 0.000 0.881 3005 V CB 1.075 32.894 31.823 -0.006 0.000 0.982 3005 V HN 0.877 nan 8.190 nan 0.000 0.451 3006 A N 7.986 130.800 122.820 -0.009 0.000 2.391 3006 A HA 0.572 4.892 4.320 0.001 0.000 0.316 3006 A C 0.033 177.680 177.584 0.104 0.000 1.381 3006 A CA -0.422 51.620 52.037 0.009 0.000 0.998 3006 A CB -0.256 18.755 19.000 0.018 0.000 1.147 3006 A HN 0.854 nan 8.150 nan 0.000 0.545 3007 I N 2.849 123.442 120.570 0.039 0.000 2.278 3007 I HA 0.065 4.235 4.170 0.001 0.000 0.300 3007 I C -0.322 175.741 176.117 -0.091 0.000 1.174 3007 I CA -0.078 61.220 61.300 -0.003 0.000 1.347 3007 I CB 0.302 38.301 38.000 -0.002 0.000 1.473 3007 I HN 0.479 nan 8.210 nan 0.000 0.595 3008 D N 6.929 127.187 120.400 -0.238 0.000 3.072 3008 D HA 0.287 4.927 4.640 0.001 0.000 0.250 3008 D C 0.383 176.436 176.300 -0.411 0.000 1.304 3008 D CA 0.155 53.992 54.000 -0.273 0.000 0.861 3008 D CB 0.346 41.033 40.800 -0.188 0.000 1.062 3008 D HN 0.383 nan 8.370 nan 0.000 0.481 3009 L N -0.660 120.385 121.223 -0.296 0.000 2.544 3009 L HA 0.437 4.777 4.340 0.001 0.000 0.256 3009 L C 1.455 178.249 176.870 -0.127 0.000 1.097 3009 L CA -0.822 53.879 54.840 -0.232 0.000 0.812 3009 L CB 1.061 43.021 42.059 -0.165 0.000 1.440 3009 L HN -0.095 nan 8.230 nan 0.000 0.496 3010 L N -0.243 120.927 121.223 -0.088 0.000 2.858 3010 L HA 0.196 4.536 4.340 0.001 0.000 0.251 3010 L C 0.094 176.943 176.870 -0.035 0.000 1.149 3010 L CA 0.074 54.881 54.840 -0.055 0.000 0.955 3010 L CB 0.614 42.645 42.059 -0.047 0.000 1.289 3010 L HN 0.666 nan 8.230 nan 0.000 0.542 3011 S N -3.174 112.506 115.700 -0.032 0.000 2.569 3011 S HA 0.336 4.806 4.470 0.001 0.000 0.280 3011 S C 0.531 175.125 174.600 -0.011 0.000 1.111 3011 S CA -0.442 57.747 58.200 -0.018 0.000 0.887 3011 S CB 1.856 65.048 63.200 -0.013 0.000 1.095 3011 S HN -0.042 nan 8.310 nan 0.000 0.476 3012 T N 2.031 116.583 114.554 -0.004 0.000 2.746 3012 T HA -0.074 4.276 4.350 0.001 0.000 0.267 3012 T C 1.324 176.030 174.700 0.010 0.000 1.039 3012 T CA 2.157 64.260 62.100 0.005 0.000 1.142 3012 T CB -0.501 68.371 68.868 0.006 0.000 0.866 3012 T HN 0.759 nan 8.240 nan 0.000 0.444 3013 E N 1.530 121.734 120.200 0.007 0.000 2.085 3013 E HA -0.019 4.331 4.350 0.001 0.000 0.194 3013 E C 2.368 178.976 176.600 0.013 0.000 0.994 3013 E CA 1.237 57.643 56.400 0.010 0.000 0.801 3013 E CB -0.605 29.099 29.700 0.007 0.000 0.743 3013 E HN 0.513 nan 8.360 nan 0.000 0.453 3014 A N 0.844 123.667 122.820 0.005 0.000 1.898 3014 A HA -0.015 4.306 4.320 0.001 0.000 0.216 3014 A C 2.356 179.945 177.584 0.009 0.000 1.181 3014 A CA 1.778 53.817 52.037 0.004 0.000 0.620 3014 A CB -0.801 18.191 19.000 -0.013 0.000 0.819 3014 A HN 0.279 nan 8.150 nan 0.000 0.442 3015 A N -0.174 122.650 122.820 0.006 0.000 1.877 3015 A HA -0.039 4.282 4.320 0.001 0.000 0.216 3015 A C 2.167 179.777 177.584 0.043 0.000 1.186 3015 A CA 1.496 53.542 52.037 0.015 0.000 0.620 3015 A CB -0.617 18.390 19.000 0.012 0.000 0.822 3015 A HN 0.462 nan 8.150 nan 0.000 0.443 3016 L N -0.859 120.395 121.223 0.051 0.000 2.046 3016 L HA -0.198 4.142 4.340 0.001 0.000 0.208 3016 L C 2.664 179.585 176.870 0.086 0.000 1.077 3016 L CA 1.801 56.691 54.840 0.082 0.000 0.747 3016 L CB -0.462 41.632 42.059 0.058 0.000 0.896 3016 L HN 0.623 nan 8.230 nan 0.000 0.432 3017 E N 0.453 120.687 120.200 0.056 0.000 2.051 3017 E HA -0.278 4.073 4.350 0.001 0.000 0.192 3017 E C 2.216 178.852 176.600 0.060 0.000 0.991 3017 E CA 1.278 57.711 56.400 0.054 0.000 0.799 3017 E CB -0.037 29.686 29.700 0.038 0.000 0.748 3017 E HN 0.270 nan 8.360 nan 0.000 0.449 3018 L N 0.937 122.191 121.223 0.052 0.000 2.017 3018 L HA -0.058 4.283 4.340 0.001 0.000 0.208 3018 L C 2.300 179.194 176.870 0.040 0.000 1.073 3018 L CA 2.224 57.096 54.840 0.053 0.000 0.745 3018 L CB -0.857 41.235 42.059 0.054 0.000 0.894 3018 L HN 0.196 nan 8.230 nan 0.000 0.432 3019 A N -0.453 122.385 122.820 0.030 0.000 1.908 3019 A HA -0.127 4.193 4.320 0.001 0.000 0.218 3019 A C 2.337 179.889 177.584 -0.054 0.000 1.181 3019 A CA 1.667 53.671 52.037 -0.055 0.000 0.627 3019 A CB -1.625 17.357 19.000 -0.030 0.000 0.818 3019 A HN 0.546 nan 8.150 nan 0.000 0.445 3020 G N -0.540 108.335 108.800 0.124 0.000 2.432 3020 G HA2 -0.197 3.763 3.960 0.001 0.000 0.219 3020 G HA3 -0.197 3.763 3.960 0.001 0.000 0.219 3020 G C 1.644 176.596 174.900 0.086 0.000 1.135 3020 G CA 1.050 46.251 45.100 0.169 0.000 0.767 3020 G HN 0.610 nan 8.290 nan 0.000 0.550 3021 K N -0.161 120.281 120.400 0.069 0.000 2.167 3021 K HA 0.073 4.393 4.320 0.001 0.000 0.203 3021 K C 2.255 178.927 176.600 0.120 0.000 1.052 3021 K CA 1.249 57.587 56.287 0.085 0.000 0.956 3021 K CB 0.157 32.705 32.500 0.081 0.000 0.735 3021 K HN 0.397 nan 8.250 nan 0.000 0.451 3022 V N -3.673 116.291 119.914 0.082 0.000 3.605 3022 V HA 0.341 4.461 4.120 0.001 0.000 0.284 3022 V C 1.877 177.986 176.094 0.025 0.000 1.386 3022 V CA 0.467 62.854 62.300 0.145 0.000 1.053 3022 V CB 0.344 32.233 31.823 0.110 0.000 0.857 3022 V HN 0.070 nan 8.190 nan 0.000 0.436 3023 A N 2.634 125.388 122.820 -0.111 0.000 1.903 3023 A HA -0.292 4.029 4.320 0.001 0.000 0.219 3023 A C 2.154 179.637 177.584 -0.167 0.000 1.191 3023 A CA 2.540 54.456 52.037 -0.201 0.000 0.638 3023 A CB -0.724 18.064 19.000 -0.352 0.000 0.823 3023 A HN 0.883 nan 8.150 nan 0.000 0.451 3024 E N -1.593 118.446 120.200 -0.268 0.000 2.265 3024 E HA -0.218 4.132 4.350 0.001 0.000 0.196 3024 E C 1.334 177.661 176.600 -0.455 0.000 0.996 3024 E CA 1.496 57.653 56.400 -0.405 0.000 0.832 3024 E CB -0.462 28.886 29.700 -0.586 0.000 0.756 3024 E HN 0.848 nan 8.360 nan 0.000 0.491 3025 Y N 0.969 121.254 120.300 -0.025 0.000 2.449 3025 Y HA 0.176 4.726 4.550 -0.001 0.000 0.254 3025 Y C 1.065 176.944 175.900 -0.035 0.000 1.140 3025 Y CA -0.418 57.666 58.100 -0.027 0.000 1.272 3025 Y CB 0.987 39.431 38.460 -0.026 0.000 1.114 3025 Y HN -0.008 nan 8.280 nan 0.000 0.525 3026 V N -3.585 116.361 119.914 0.054 0.000 2.919 3026 V HA 0.420 4.540 4.120 0.001 0.000 0.316 3026 V C 0.020 176.108 176.094 -0.010 0.000 1.077 3026 V CA -0.794 61.517 62.300 0.017 0.000 0.977 3026 V CB 2.237 34.059 31.823 -0.001 0.000 1.039 3026 V HN -0.010 nan 8.190 nan 0.000 0.441 3027 D N 1.204 121.597 120.400 -0.011 0.000 2.324 3027 D HA 0.303 4.943 4.640 0.001 0.000 0.212 3027 D C 0.349 176.654 176.300 0.009 0.000 0.984 3027 D CA 1.195 55.192 54.000 -0.005 0.000 0.885 3027 D CB 0.979 41.772 40.800 -0.012 0.000 0.996 3027 D HN 0.534 nan 8.370 nan 0.000 0.505 3028 I N 1.339 121.909 120.570 0.000 0.000 2.498 3028 I HA 0.314 4.485 4.170 0.001 0.000 0.290 3028 I C -0.638 175.473 176.117 -0.010 0.000 1.032 3028 I CA -0.673 60.642 61.300 0.025 0.000 1.073 3028 I CB 2.912 40.936 38.000 0.040 0.000 1.251 3028 I HN -0.324 nan 8.210 nan 0.000 0.426 3029 I N 5.286 125.868 120.570 0.021 0.000 2.354 3029 I HA 0.267 4.438 4.170 0.001 0.000 0.286 3029 I C 0.029 176.177 176.117 0.052 0.000 1.007 3029 I CA -0.355 60.946 61.300 0.001 0.000 1.167 3029 I CB 1.316 39.305 38.000 -0.020 0.000 1.320 3029 I HN 0.616 nan 8.210 nan 0.000 0.458 3030 E N 7.204 127.400 120.200 -0.007 0.000 2.227 3030 E HA 0.330 4.680 4.350 0.001 0.000 0.282 3030 E C -1.319 175.329 176.600 0.080 0.000 1.015 3030 E CA -0.747 55.678 56.400 0.043 0.000 0.823 3030 E CB 1.180 30.743 29.700 -0.228 0.000 1.081 3030 E HN 0.385 nan 8.360 nan 0.000 0.396 3031 L N 4.370 125.680 121.223 0.146 0.000 2.262 3031 L HA 0.363 4.703 4.340 0.001 0.000 0.288 3031 L C 0.965 177.892 176.870 0.095 0.000 1.035 3031 L CA -0.147 54.745 54.840 0.086 0.000 0.820 3031 L CB 0.389 42.492 42.059 0.073 0.000 1.204 3031 L HN 0.697 nan 8.230 nan 0.000 0.424 3032 G N 2.376 111.207 108.800 0.051 0.000 2.630 3032 G HA2 0.196 4.156 3.960 0.001 0.000 0.236 3032 G HA3 0.196 4.156 3.960 0.001 0.000 0.236 3032 G C 0.915 175.842 174.900 0.046 0.000 1.248 3032 G CA -0.144 44.987 45.100 0.052 0.000 0.844 3032 G HN 0.722 nan 8.290 nan 0.000 0.588 3033 T N 2.285 116.873 114.554 0.057 0.000 2.684 3033 T HA -0.087 4.264 4.350 0.001 0.000 0.267 3033 T C 0.044 174.751 174.700 0.012 0.000 1.036 3033 T CA 1.815 63.938 62.100 0.038 0.000 1.148 3033 T CB -0.600 68.297 68.868 0.049 0.000 0.863 3033 T HN 0.516 nan 8.240 nan 0.000 0.436 3034 P HA 0.010 nan 4.420 nan 0.000 0.219 3034 P C 1.727 179.016 177.300 -0.018 0.000 1.150 3034 P CA 0.717 63.810 63.100 -0.011 0.000 0.814 3034 P CB -0.112 31.576 31.700 -0.020 0.000 0.787 3035 L N -0.108 121.103 121.223 -0.020 0.000 2.056 3035 L HA -0.069 4.272 4.340 0.001 0.000 0.207 3035 L C 2.505 179.368 176.870 -0.011 0.000 1.078 3035 L CA 1.606 56.433 54.840 -0.022 0.000 0.749 3035 L CB -1.275 40.770 42.059 -0.023 0.000 0.901 3035 L HN -0.204 nan 8.230 nan 0.000 0.433 3036 I N -0.607 119.960 120.570 -0.005 0.000 2.252 3036 I HA -0.293 3.877 4.170 0.001 0.000 0.245 3036 I C 2.320 178.430 176.117 -0.013 0.000 1.102 3036 I CA 1.308 62.603 61.300 -0.008 0.000 1.385 3036 I CB -0.332 37.662 38.000 -0.009 0.000 1.064 3036 I HN 0.252 nan 8.210 nan 0.000 0.414 3037 K N 0.754 121.147 120.400 -0.012 0.000 2.211 3037 K HA -0.060 4.261 4.320 0.001 0.000 0.203 3037 K C 2.191 178.784 176.600 -0.013 0.000 1.050 3037 K CA 1.222 57.501 56.287 -0.013 0.000 0.945 3037 K CB -0.119 32.374 32.500 -0.011 0.000 0.732 3037 K HN 0.301 nan 8.250 nan 0.000 0.451 3038 A N 1.441 124.253 122.820 -0.014 0.000 1.874 3038 A HA -0.105 4.216 4.320 0.001 0.000 0.214 3038 A C 1.784 179.361 177.584 -0.012 0.000 1.189 3038 A CA 1.178 53.207 52.037 -0.014 0.000 0.615 3038 A CB 0.004 18.993 19.000 -0.018 0.000 0.830 3038 A HN 0.105 nan 8.150 nan 0.000 0.443 3039 E N -1.253 118.941 120.200 -0.011 0.000 2.389 3039 E HA 0.325 4.675 4.350 0.001 0.000 0.199 3039 E C 1.039 177.633 176.600 -0.009 0.000 0.978 3039 E CA 0.690 57.085 56.400 -0.009 0.000 0.912 3039 E CB 0.309 30.005 29.700 -0.007 0.000 0.907 3039 E HN 0.702 nan 8.360 nan 0.000 0.494 3040 G N 1.189 109.982 108.800 -0.011 0.000 2.728 3040 G HA2 -0.264 3.696 3.960 0.001 0.000 0.294 3040 G HA3 -0.264 3.696 3.960 0.001 0.000 0.294 3040 G C 0.548 175.439 174.900 -0.014 0.000 1.342 3040 G CA -0.217 44.875 45.100 -0.014 0.000 0.866 3040 G HN 0.136 nan 8.290 nan 0.000 0.534 3041 L N 0.990 122.202 121.223 -0.019 0.000 2.261 3041 L HA -0.101 4.239 4.340 0.001 0.000 0.216 3041 L C 3.188 180.052 176.870 -0.010 0.000 1.114 3041 L CA 2.107 56.935 54.840 -0.020 0.000 0.777 3041 L CB -0.634 41.408 42.059 -0.028 0.000 0.910 3041 L HN 0.872 nan 8.230 nan 0.000 0.440 3042 S N -0.892 114.804 115.700 -0.007 0.000 2.440 3042 S HA -0.177 4.294 4.470 0.001 0.000 0.238 3042 S C 1.919 176.521 174.600 0.004 0.000 1.010 3042 S CA 1.186 59.385 58.200 -0.002 0.000 0.972 3042 S CB -0.719 62.480 63.200 -0.002 0.000 0.774 3042 S HN 0.298 nan 8.310 nan 0.000 0.501 3043 V N 1.531 121.447 119.914 0.004 0.000 2.548 3043 V HA 0.000 4.121 4.120 0.001 0.000 0.249 3043 V C 2.040 178.148 176.094 0.023 0.000 1.055 3043 V CA 1.392 63.699 62.300 0.012 0.000 1.065 3043 V CB -0.506 31.322 31.823 0.010 0.000 0.681 3043 V HN 0.611 nan 8.190 nan 0.000 0.462 3044 I N -0.015 120.566 120.570 0.018 0.000 2.202 3044 I HA -0.199 3.971 4.170 0.001 0.000 0.242 3044 I C 2.500 178.635 176.117 0.030 0.000 1.091 3044 I CA 2.016 63.332 61.300 0.027 0.000 1.368 3044 I CB -0.772 37.234 38.000 0.010 0.000 1.058 3044 I HN 0.289 nan 8.210 nan 0.000 0.410 3045 T N 0.868 115.433 114.554 0.018 0.000 2.746 3045 T HA -0.156 4.195 4.350 0.001 0.000 0.267 3045 T C 2.070 176.781 174.700 0.018 0.000 1.039 3045 T CA 1.467 63.576 62.100 0.016 0.000 1.142 3045 T CB -0.340 68.532 68.868 0.007 0.000 0.866 3045 T HN 0.470 nan 8.240 nan 0.000 0.444 3046 A N 0.936 123.767 122.820 0.018 0.000 1.902 3046 A HA -0.026 4.294 4.320 0.001 0.000 0.217 3046 A C 2.595 180.199 177.584 0.032 0.000 1.181 3046 A CA 1.291 53.338 52.037 0.017 0.000 0.623 3046 A CB -0.973 18.037 19.000 0.016 0.000 0.818 3046 A HN 0.352 nan 8.150 nan 0.000 0.443 3047 V N 0.151 120.102 119.914 0.062 0.000 2.358 3047 V HA -0.205 3.915 4.120 0.001 0.000 0.246 3047 V C 2.562 178.737 176.094 0.134 0.000 1.047 3047 V CA 2.370 64.744 62.300 0.123 0.000 1.035 3047 V CB -0.565 31.330 31.823 0.120 0.000 0.658 3047 V HN 0.611 nan 8.190 nan 0.000 0.452 3048 K N 1.022 121.474 120.400 0.086 0.000 2.097 3048 K HA -0.170 4.150 4.320 0.001 0.000 0.205 3048 K C 2.130 178.753 176.600 0.038 0.000 1.050 3048 K CA 1.585 57.919 56.287 0.077 0.000 0.938 3048 K CB -0.366 32.169 32.500 0.058 0.000 0.718 3048 K HN 0.391 nan 8.250 nan 0.000 0.442 3049 K N -0.472 119.934 120.400 0.010 0.000 2.097 3049 K HA -0.069 4.251 4.320 0.001 0.000 0.206 3049 K C 1.752 178.305 176.600 -0.077 0.000 1.049 3049 K CA 1.325 57.599 56.287 -0.022 0.000 0.933 3049 K CB -0.192 32.296 32.500 -0.021 0.000 0.717 3049 K HN 0.196 nan 8.250 nan 0.000 0.442 3050 A N 0.232 122.973 122.820 -0.132 0.000 2.067 3050 A HA -0.054 4.266 4.320 0.001 0.000 0.217 3050 A C 0.304 177.481 177.584 -0.678 0.000 1.156 3050 A CA 0.731 52.547 52.037 -0.369 0.000 0.683 3050 A CB -0.069 18.693 19.000 -0.396 0.000 0.808 3050 A HN 0.389 nan 8.150 nan 0.000 0.455 3051 H N -1.092 117.983 119.070 0.008 0.000 2.439 3051 H HA 0.167 4.723 4.556 0.000 0.000 0.228 3051 H C -2.171 173.164 175.328 0.012 0.000 1.423 3051 H CA -1.204 54.849 56.048 0.008 0.000 1.386 3051 H CB 0.461 30.230 29.762 0.011 0.000 1.641 3051 H HN 0.335 nan 8.280 nan 0.000 0.508 3052 P HA -0.125 nan 4.420 nan 0.000 0.219 3052 P C 0.476 177.807 177.300 0.051 0.000 1.146 3052 P CA 1.115 64.240 63.100 0.042 0.000 0.808 3052 P CB 0.564 32.271 31.700 0.013 0.000 0.779 3053 D N -0.786 119.648 120.400 0.057 0.000 2.388 3053 D HA 0.105 4.746 4.640 0.001 0.000 0.221 3053 D C 0.473 176.805 176.300 0.054 0.000 1.133 3053 D CA 0.286 54.313 54.000 0.046 0.000 0.831 3053 D CB 0.378 41.197 40.800 0.032 0.000 0.962 3053 D HN 0.155 nan 8.370 nan 0.000 0.502 3054 K N 0.641 121.086 120.400 0.076 0.000 2.203 3054 K HA 0.443 4.763 4.320 0.001 0.000 0.251 3054 K C 0.262 176.908 176.600 0.077 0.000 0.944 3054 K CA -0.789 55.538 56.287 0.066 0.000 0.829 3054 K CB 2.345 34.882 32.500 0.061 0.000 1.125 3054 K HN -0.054 nan 8.250 nan 0.000 0.430 3055 I N 2.377 122.993 120.570 0.078 0.000 2.436 3055 I HA 0.023 4.193 4.170 0.001 0.000 0.289 3055 I C 0.007 176.205 176.117 0.135 0.000 1.083 3055 I CA -0.475 60.892 61.300 0.110 0.000 1.372 3055 I CB 0.622 38.700 38.000 0.130 0.000 1.408 3055 I HN -0.014 nan 8.210 nan 0.000 0.516 3056 V N 7.930 127.930 119.914 0.143 0.000 2.383 3056 V HA 0.203 4.323 4.120 0.001 0.000 0.275 3056 V C -0.317 175.910 176.094 0.221 0.000 1.036 3056 V CA -0.474 61.922 62.300 0.160 0.000 0.889 3056 V CB 1.200 33.095 31.823 0.121 0.000 0.985 3056 V HN 0.402 nan 8.190 nan 0.000 0.459 3057 F N 5.167 125.149 119.950 0.054 0.000 2.361 3057 F HA 0.727 5.255 4.527 0.001 0.000 0.364 3057 F C 0.377 176.187 175.800 0.017 0.000 1.117 3057 F CA -0.903 57.125 58.000 0.048 0.000 1.071 3057 F CB 0.929 39.966 39.000 0.062 0.000 1.188 3057 F HN 0.517 nan 8.300 nan 0.000 0.464 3058 A N 4.790 127.595 122.820 -0.026 0.000 2.260 3058 A HA 0.264 4.585 4.320 0.001 0.000 0.312 3058 A C -0.322 177.190 177.584 -0.119 0.000 1.321 3058 A CA -0.568 51.450 52.037 -0.031 0.000 0.928 3058 A CB -0.071 18.863 19.000 -0.109 0.000 1.158 3058 A HN 0.643 nan 8.150 nan 0.000 0.542 3059 D N 3.912 124.368 120.400 0.092 0.000 2.608 3059 D HA 0.114 4.754 4.640 0.001 0.000 0.224 3059 D C 1.119 177.427 176.300 0.012 0.000 1.123 3059 D CA -0.058 54.008 54.000 0.109 0.000 1.030 3059 D CB 0.111 41.072 40.800 0.268 0.000 1.093 3059 D HN 0.451 nan 8.370 nan 0.000 0.497 3060 M N 0.668 120.220 119.600 -0.080 0.000 2.229 3060 M HA -0.075 4.406 4.480 0.001 0.000 0.264 3060 M C 0.928 177.200 176.300 -0.047 0.000 1.063 3060 M CA 0.627 55.879 55.300 -0.079 0.000 1.114 3060 M CB -0.479 32.035 32.600 -0.142 0.000 1.387 3060 M HN 0.238 nan 8.290 nan 0.000 0.420 3061 K N 1.352 121.730 120.400 -0.037 0.000 3.148 3061 K HA -0.120 4.200 4.320 0.001 0.000 0.267 3061 K C -0.522 176.061 176.600 -0.028 0.000 0.996 3061 K CA 0.259 56.541 56.287 -0.009 0.000 0.737 3061 K CB -1.936 30.579 32.500 0.026 0.000 1.308 3061 K HN 0.351 nan 8.250 nan 0.000 0.470 3062 T N 0.865 115.386 114.554 -0.055 0.000 2.934 3062 T HA 0.034 4.384 4.350 0.001 0.000 0.306 3062 T C 1.175 175.855 174.700 -0.034 0.000 1.042 3062 T CA 0.283 62.350 62.100 -0.054 0.000 1.145 3062 T CB 0.654 69.475 68.868 -0.078 0.000 0.982 3062 T HN 0.301 nan 8.240 nan 0.000 0.544 3063 M N 1.902 121.486 119.600 -0.027 0.000 2.338 3063 M HA 0.359 4.839 4.480 0.001 0.000 0.276 3063 M C -0.378 175.912 176.300 -0.017 0.000 1.057 3063 M CA 0.360 55.650 55.300 -0.018 0.000 1.079 3063 M CB 0.582 33.174 32.600 -0.014 0.000 1.547 3063 M HN 0.596 nan 8.290 nan 0.000 0.549 3064 D N -0.993 119.395 120.400 -0.021 0.000 2.622 3064 D HA 0.600 5.240 4.640 0.001 0.000 0.255 3064 D C -1.041 175.247 176.300 -0.021 0.000 1.246 3064 D CA 0.544 54.533 54.000 -0.017 0.000 0.795 3064 D CB 1.566 42.358 40.800 -0.014 0.000 1.369 3064 D HN 0.264 nan 8.370 nan 0.000 0.425 3065 A N 0.866 123.676 122.820 -0.016 0.000 2.667 3065 A HA -0.019 4.302 4.320 0.001 0.000 0.298 3065 A C 1.480 179.051 177.584 -0.022 0.000 1.483 3065 A CA 1.744 53.771 52.037 -0.016 0.000 0.738 3065 A CB -2.121 16.869 19.000 -0.017 0.000 1.067 3065 A HN 0.941 nan 8.150 nan 0.000 0.451 3066 G N -0.555 108.234 108.800 -0.020 0.000 2.446 3066 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 3066 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 3066 G C 1.199 176.087 174.900 -0.019 0.000 1.168 3066 G CA 1.387 46.472 45.100 -0.026 0.000 0.771 3066 G HN 0.916 nan 8.290 nan 0.000 0.551 3067 E N -0.396 119.805 120.200 0.003 0.000 2.077 3067 E HA -0.112 4.238 4.350 0.001 0.000 0.193 3067 E C 2.411 179.024 176.600 0.021 0.000 0.989 3067 E CA 0.861 57.278 56.400 0.027 0.000 0.800 3067 E CB -0.179 29.540 29.700 0.031 0.000 0.746 3067 E HN 0.315 nan 8.360 nan 0.000 0.452 3068 L N 1.543 122.768 121.223 0.002 0.000 1.994 3068 L HA -0.164 4.176 4.340 0.001 0.000 0.208 3068 L C 1.975 178.824 176.870 -0.035 0.000 1.071 3068 L CA 1.919 56.756 54.840 -0.004 0.000 0.745 3068 L CB -0.421 41.633 42.059 -0.008 0.000 0.892 3068 L HN 0.112 nan 8.230 nan 0.000 0.431 3069 E N -0.454 119.709 120.200 -0.060 0.000 2.110 3069 E HA -0.218 4.132 4.350 0.001 0.000 0.193 3069 E C 2.106 178.595 176.600 -0.185 0.000 0.988 3069 E CA 1.119 57.457 56.400 -0.104 0.000 0.804 3069 E CB -0.268 29.371 29.700 -0.100 0.000 0.745 3069 E HN 0.664 nan 8.360 nan 0.000 0.458 3070 A N 1.491 124.190 122.820 -0.202 0.000 1.873 3070 A HA -0.236 4.084 4.320 0.001 0.000 0.215 3070 A C 1.871 179.239 177.584 -0.361 0.000 1.186 3070 A CA 1.875 53.659 52.037 -0.420 0.000 0.616 3070 A CB -0.516 18.350 19.000 -0.224 0.000 0.823 3070 A HN 0.165 nan 8.150 nan 0.000 0.442 3071 D N 0.225 120.614 120.400 -0.018 0.000 2.104 3071 D HA -0.171 4.470 4.640 0.001 0.000 0.194 3071 D C 1.895 178.202 176.300 0.012 0.000 0.994 3071 D CA 1.830 55.912 54.000 0.137 0.000 0.830 3071 D CB -0.282 40.619 40.800 0.170 0.000 0.959 3071 D HN 0.606 nan 8.370 nan 0.000 0.452 3072 I N -2.106 118.436 120.570 -0.046 0.000 2.394 3072 I HA -0.064 4.107 4.170 0.001 0.000 0.251 3072 I C 2.176 178.235 176.117 -0.096 0.000 1.136 3072 I CA 1.223 62.491 61.300 -0.053 0.000 1.425 3072 I CB -0.441 37.531 38.000 -0.047 0.000 1.079 3072 I HN -0.040 nan 8.210 nan 0.000 0.425 3073 A N 1.509 124.215 122.820 -0.189 0.000 1.897 3073 A HA -0.028 4.292 4.320 0.001 0.000 0.215 3073 A C 2.137 179.625 177.584 -0.160 0.000 1.181 3073 A CA 1.248 53.151 52.037 -0.222 0.000 0.620 3073 A CB -1.170 17.612 19.000 -0.363 0.000 0.821 3073 A HN 0.511 nan 8.150 nan 0.000 0.443 3074 F N 0.209 120.068 119.950 -0.153 0.000 2.134 3074 F HA -0.157 4.370 4.527 0.000 0.000 0.299 3074 F C 2.401 178.036 175.800 -0.274 0.000 1.097 3074 F CA 1.337 59.196 58.000 -0.236 0.000 1.264 3074 F CB -0.068 38.710 39.000 -0.370 0.000 1.001 3074 F HN 0.118 nan 8.300 nan 0.000 0.479 3075 K N 0.218 120.572 120.400 -0.077 0.000 2.211 3075 K HA -0.084 4.237 4.320 0.001 0.000 0.203 3075 K C 2.014 178.595 176.600 -0.032 0.000 1.050 3075 K CA 0.955 57.194 56.287 -0.081 0.000 0.945 3075 K CB -0.269 32.207 32.500 -0.041 0.000 0.732 3075 K HN 0.191 nan 8.250 nan 0.000 0.451 3076 A N 0.180 122.985 122.820 -0.025 0.000 2.206 3076 A HA 0.128 4.448 4.320 0.001 0.000 0.211 3076 A C 1.438 179.023 177.584 0.002 0.000 1.158 3076 A CA 1.160 53.189 52.037 -0.014 0.000 0.761 3076 A CB -0.102 18.884 19.000 -0.024 0.000 0.801 3076 A HN 0.433 nan 8.150 nan 0.000 0.473 3077 G N -2.617 106.191 108.800 0.013 0.000 2.260 3077 G HA2 0.214 4.175 3.960 0.001 0.000 0.179 3077 G HA3 0.214 4.175 3.960 0.001 0.000 0.179 3077 G C 0.385 175.322 174.900 0.062 0.000 1.002 3077 G CA -0.005 45.114 45.100 0.032 0.000 0.677 3077 G HN 1.381 nan 8.290 nan 0.000 0.486 3078 A N 0.424 123.290 122.820 0.077 0.000 2.407 3078 A HA 0.567 4.887 4.320 0.001 0.000 0.248 3078 A C 0.988 178.704 177.584 0.219 0.000 1.082 3078 A CA 0.863 52.968 52.037 0.114 0.000 0.785 3078 A CB 0.339 19.356 19.000 0.028 0.000 1.020 3078 A HN 0.176 nan 8.150 nan 0.000 0.489 3079 D N 0.515 121.023 120.400 0.179 0.000 2.380 3079 D HA 0.196 4.836 4.640 0.001 0.000 0.212 3079 D C -0.010 176.418 176.300 0.214 0.000 1.021 3079 D CA 0.896 54.988 54.000 0.154 0.000 0.884 3079 D CB 0.287 41.155 40.800 0.112 0.000 1.001 3079 D HN 0.446 nan 8.370 nan 0.000 0.506 3080 L N 0.866 122.201 121.223 0.188 0.000 2.409 3080 L HA 0.455 4.796 4.340 0.001 0.000 0.262 3080 L C -0.712 176.035 176.870 -0.206 0.000 0.992 3080 L CA -1.085 53.790 54.840 0.058 0.000 0.817 3080 L CB 2.918 44.956 42.059 -0.035 0.000 1.350 3080 L HN -0.256 nan 8.230 nan 0.000 0.411 3081 V N -1.593 118.130 119.914 -0.319 0.000 2.925 3081 V HA 0.805 4.925 4.120 0.001 0.000 0.311 3081 V C -0.210 175.591 176.094 -0.488 0.000 1.104 3081 V CA -0.532 61.469 62.300 -0.499 0.000 0.954 3081 V CB 1.814 33.258 31.823 -0.632 0.000 1.022 3081 V HN 0.818 nan 8.190 nan 0.000 0.427 3082 T N 0.789 115.069 114.554 -0.455 0.000 2.867 3082 T HA 0.827 5.177 4.350 0.001 0.000 0.282 3082 T C -0.463 174.136 174.700 -0.169 0.000 1.000 3082 T CA -0.673 61.251 62.100 -0.294 0.000 1.042 3082 T CB 1.520 70.281 68.868 -0.178 0.000 0.973 3082 T HN 1.014 nan 8.240 nan 0.000 0.465 3083 V N 3.576 123.423 119.914 -0.112 0.000 2.656 3083 V HA 0.394 4.515 4.120 0.001 0.000 0.307 3083 V C 0.116 176.194 176.094 -0.027 0.000 1.051 3083 V CA -1.158 61.101 62.300 -0.069 0.000 0.893 3083 V CB 1.835 33.620 31.823 -0.064 0.000 0.999 3083 V HN 0.896 nan 8.190 nan 0.000 0.426 3084 L N 2.934 124.151 121.223 -0.011 0.000 2.456 3084 L HA 0.265 4.606 4.340 0.001 0.000 0.272 3084 L C 1.790 178.666 176.870 0.011 0.000 1.189 3084 L CA 0.466 55.313 54.840 0.011 0.000 0.846 3084 L CB 0.580 42.645 42.059 0.009 0.000 1.111 3084 L HN 0.896 nan 8.230 nan 0.000 0.475 3085 G N 0.570 109.385 108.800 0.025 0.000 2.471 3085 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 3085 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 3085 G C 1.444 176.353 174.900 0.015 0.000 1.125 3085 G CA 0.792 45.906 45.100 0.023 0.000 0.775 3085 G HN 0.735 nan 8.290 nan 0.000 0.548 3086 S N 0.017 115.724 115.700 0.012 0.000 2.561 3086 S HA 0.522 4.992 4.470 0.001 0.000 0.225 3086 S C 1.343 175.945 174.600 0.003 0.000 0.977 3086 S CA 0.375 58.580 58.200 0.007 0.000 0.926 3086 S CB 0.030 63.233 63.200 0.005 0.000 0.769 3086 S HN 0.555 nan 8.310 nan 0.000 0.533 3087 A N 1.680 124.500 122.820 0.001 0.000 2.386 3087 A HA 0.401 4.722 4.320 0.001 0.000 0.246 3087 A C 0.116 177.700 177.584 -0.001 0.000 1.089 3087 A CA -0.338 51.697 52.037 -0.003 0.000 0.790 3087 A CB -0.240 18.755 19.000 -0.007 0.000 1.042 3087 A HN 0.436 nan 8.150 nan 0.000 0.497 3088 D N -0.498 119.901 120.400 -0.002 0.000 2.423 3088 D HA 0.129 4.769 4.640 0.001 0.000 0.238 3088 D C 0.416 176.717 176.300 0.001 0.000 1.142 3088 D CA 0.113 54.113 54.000 -0.000 0.000 0.884 3088 D CB 0.599 41.398 40.800 -0.001 0.000 1.199 3088 D HN 0.446 nan 8.370 nan 0.000 0.438 3089 D N 0.534 120.936 120.400 0.003 0.000 2.149 3089 D HA -0.178 4.462 4.640 0.001 0.000 0.198 3089 D C 2.010 178.313 176.300 0.004 0.000 0.990 3089 D CA 1.422 55.424 54.000 0.004 0.000 0.839 3089 D CB -0.344 40.459 40.800 0.006 0.000 0.948 3089 D HN 0.443 nan 8.370 nan 0.000 0.460 3090 S N -0.770 114.931 115.700 0.003 0.000 2.423 3090 S HA -0.116 4.355 4.470 0.001 0.000 0.231 3090 S C 1.990 176.591 174.600 0.002 0.000 1.014 3090 S CA 1.299 59.501 58.200 0.003 0.000 0.965 3090 S CB -0.537 62.664 63.200 0.002 0.000 0.785 3090 S HN 0.116 nan 8.310 nan 0.000 0.495 3091 T N 2.766 117.319 114.554 -0.001 0.000 2.737 3091 T HA 0.170 4.521 4.350 0.001 0.000 0.265 3091 T C 1.722 176.419 174.700 -0.006 0.000 1.038 3091 T CA 1.405 63.501 62.100 -0.005 0.000 1.144 3091 T CB -0.428 68.434 68.868 -0.010 0.000 0.866 3091 T HN 0.399 nan 8.240 nan 0.000 0.434 3092 I N 1.374 121.941 120.570 -0.004 0.000 2.226 3092 I HA -0.153 4.018 4.170 0.001 0.000 0.245 3092 I C 2.905 179.025 176.117 0.006 0.000 1.100 3092 I CA 0.994 62.292 61.300 -0.003 0.000 1.374 3092 I CB -0.458 37.541 38.000 -0.001 0.000 1.057 3092 I HN 0.186 nan 8.210 nan 0.000 0.413 3093 A N 0.968 123.793 122.820 0.008 0.000 1.933 3093 A HA -0.121 4.200 4.320 0.001 0.000 0.218 3093 A C 2.434 180.029 177.584 0.017 0.000 1.175 3093 A CA 1.868 53.913 52.037 0.012 0.000 0.628 3093 A CB -1.351 17.654 19.000 0.009 0.000 0.814 3093 A HN 0.460 nan 8.150 nan 0.000 0.444 3094 G N -0.553 108.256 108.800 0.015 0.000 2.418 3094 G HA2 0.023 3.984 3.960 0.001 0.000 0.217 3094 G HA3 0.023 3.984 3.960 0.001 0.000 0.217 3094 G C 1.734 176.658 174.900 0.038 0.000 1.158 3094 G CA 1.366 46.478 45.100 0.021 0.000 0.771 3094 G HN 0.779 nan 8.290 nan 0.000 0.545 3095 A N 0.129 122.968 122.820 0.031 0.000 1.902 3095 A HA 0.096 4.416 4.320 0.001 0.000 0.217 3095 A C 2.573 180.227 177.584 0.116 0.000 1.181 3095 A CA 1.732 53.801 52.037 0.054 0.000 0.623 3095 A CB -0.583 18.416 19.000 -0.002 0.000 0.818 3095 A HN 0.250 nan 8.150 nan 0.000 0.443 3096 V N 0.134 120.090 119.914 0.071 0.000 2.407 3096 V HA -0.250 3.871 4.120 0.001 0.000 0.248 3096 V C 2.501 178.631 176.094 0.060 0.000 1.055 3096 V CA 2.323 64.662 62.300 0.066 0.000 1.049 3096 V CB -0.607 31.236 31.823 0.033 0.000 0.662 3096 V HN 0.675 nan 8.190 nan 0.000 0.455 3097 K N 0.230 120.660 120.400 0.051 0.000 2.057 3097 K HA -0.152 4.168 4.320 0.001 0.000 0.207 3097 K C 2.192 178.817 176.600 0.043 0.000 1.049 3097 K CA 1.477 57.783 56.287 0.031 0.000 0.931 3097 K CB -0.292 32.221 32.500 0.022 0.000 0.714 3097 K HN 0.435 nan 8.250 nan 0.000 0.440 3098 A N 0.955 123.846 122.820 0.117 0.000 1.898 3098 A HA -0.069 4.251 4.320 0.001 0.000 0.216 3098 A C 2.306 180.015 177.584 0.208 0.000 1.181 3098 A CA 1.714 53.876 52.037 0.210 0.000 0.620 3098 A CB -0.771 18.439 19.000 0.350 0.000 0.819 3098 A HN 0.458 nan 8.150 nan 0.000 0.442 3099 A N -0.985 121.959 122.820 0.207 0.000 1.883 3099 A HA -0.212 4.109 4.320 0.001 0.000 0.217 3099 A C 2.130 179.622 177.584 -0.153 0.000 1.186 3099 A CA 1.719 53.688 52.037 -0.113 0.000 0.624 3099 A CB -0.513 18.516 19.000 0.048 0.000 0.822 3099 A HN 0.499 nan 8.150 nan 0.000 0.444 3100 Q N -0.629 119.132 119.800 -0.064 0.000 2.124 3100 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 3100 Q C 2.406 178.338 176.000 -0.114 0.000 0.977 3100 Q CA 1.572 57.331 55.803 -0.074 0.000 0.850 3100 Q CB -0.694 28.019 28.738 -0.041 0.000 0.901 3100 Q HN 0.674 nan 8.270 nan 0.000 0.429 3101 A N 0.579 123.307 122.820 -0.153 0.000 1.972 3101 A HA -0.164 4.156 4.320 0.001 0.000 0.219 3101 A C 1.445 178.802 177.584 -0.379 0.000 1.169 3101 A CA 1.217 53.094 52.037 -0.266 0.000 0.635 3101 A CB -0.407 18.390 19.000 -0.338 0.000 0.810 3101 A HN 0.351 nan 8.150 nan 0.000 0.446 3102 H N -0.942 118.030 119.070 -0.163 0.000 2.586 3102 H HA 0.115 4.672 4.556 0.001 0.000 0.273 3102 H C -0.099 175.094 175.328 -0.225 0.000 0.997 3102 H CA 0.165 56.089 56.048 -0.206 0.000 1.177 3102 H CB 0.184 29.752 29.762 -0.324 0.000 1.471 3102 H HN 0.443 nan 8.280 nan 0.000 0.538 3103 N N 1.500 120.131 118.700 -0.115 0.000 2.740 3103 N HA -0.181 4.559 4.740 0.001 0.000 0.248 3103 N C -0.031 175.393 175.510 -0.144 0.000 1.062 3103 N CA 0.911 53.900 53.050 -0.101 0.000 0.704 3103 N CB -0.657 37.794 38.487 -0.059 0.000 0.968 3103 N HN 0.512 nan 8.380 nan 0.000 0.547 3104 K N -0.675 119.562 120.400 -0.271 0.000 2.082 3104 K HA 0.826 5.146 4.320 0.001 0.000 0.242 3104 K C 0.553 177.011 176.600 -0.237 0.000 1.070 3104 K CA -0.475 55.606 56.287 -0.343 0.000 0.892 3104 K CB 1.245 33.281 32.500 -0.774 0.000 1.417 3104 K HN 0.111 nan 8.250 nan 0.000 0.541 3105 G N -0.106 108.623 108.800 -0.118 0.000 2.690 3105 G HA2 0.517 4.478 3.960 0.001 0.000 0.293 3105 G HA3 0.517 4.478 3.960 0.001 0.000 0.293 3105 G C -1.695 173.284 174.900 0.132 0.000 1.399 3105 G CA -0.426 44.687 45.100 0.022 0.000 0.890 3105 G HN 0.214 nan 8.290 nan 0.000 0.485 3106 V N 0.566 120.505 119.914 0.041 0.000 2.435 3106 V HA 0.557 4.677 4.120 0.001 0.000 0.290 3106 V C -0.202 175.765 176.094 -0.212 0.000 1.030 3106 V CA -0.618 61.657 62.300 -0.041 0.000 0.881 3106 V CB 1.574 33.397 31.823 0.000 0.000 0.983 3106 V HN 0.539 nan 8.190 nan 0.000 0.445 3107 V N 5.529 125.244 119.914 -0.331 0.000 2.417 3107 V HA 0.416 4.536 4.120 0.001 0.000 0.291 3107 V C -0.159 175.807 176.094 -0.214 0.000 1.024 3107 V CA -0.622 61.408 62.300 -0.450 0.000 0.861 3107 V CB 2.021 33.465 31.823 -0.631 0.000 0.985 3107 V HN 0.599 nan 8.190 nan 0.000 0.436 3108 V N 3.888 123.738 119.914 -0.108 0.000 2.383 3108 V HA 0.281 4.401 4.120 0.001 0.000 0.275 3108 V C 0.056 176.180 176.094 0.050 0.000 1.036 3108 V CA -0.428 61.859 62.300 -0.021 0.000 0.889 3108 V CB 1.566 33.392 31.823 0.005 0.000 0.985 3108 V HN 0.859 nan 8.190 nan 0.000 0.459 3109 D N 4.643 125.085 120.400 0.070 0.000 2.339 3109 D HA 0.211 4.851 4.640 0.001 0.000 0.241 3109 D C 0.585 176.965 176.300 0.133 0.000 1.183 3109 D CA -0.091 53.999 54.000 0.152 0.000 0.859 3109 D CB 1.358 42.267 40.800 0.182 0.000 1.067 3109 D HN 0.466 nan 8.370 nan 0.000 0.484 3110 L N 5.097 126.411 121.223 0.153 0.000 2.645 3110 L HA 0.233 4.574 4.340 0.001 0.000 0.234 3110 L C 1.399 178.324 176.870 0.092 0.000 1.165 3110 L CA -0.353 54.552 54.840 0.108 0.000 0.944 3110 L CB -0.307 41.813 42.059 0.101 0.000 1.149 3110 L HN 0.397 nan 8.230 nan 0.000 0.446 3111 I N 0.845 121.472 120.570 0.096 0.000 2.775 3111 I HA 0.000 4.170 4.170 0.001 0.000 0.290 3111 I C 1.465 177.570 176.117 -0.020 0.000 1.203 3111 I CA 1.200 62.490 61.300 -0.018 0.000 1.433 3111 I CB 0.531 38.434 38.000 -0.162 0.000 1.354 3111 I HN 0.474 nan 8.210 nan 0.000 0.579 3112 G N 6.781 115.562 108.800 -0.031 0.000 2.184 3112 G HA2 -0.239 3.721 3.960 0.001 0.000 0.264 3112 G HA3 -0.239 3.721 3.960 0.001 0.000 0.264 3112 G C 0.270 175.171 174.900 0.002 0.000 0.975 3112 G CA 0.074 45.163 45.100 -0.018 0.000 0.642 3112 G HN 0.511 nan 8.290 nan 0.000 0.536 3113 I N 1.328 121.907 120.570 0.015 0.000 2.416 3113 I HA 0.211 4.382 4.170 0.001 0.000 0.288 3113 I C 1.440 177.568 176.117 0.019 0.000 1.051 3113 I CA -0.252 61.059 61.300 0.018 0.000 1.375 3113 I CB 1.440 39.456 38.000 0.026 0.000 1.407 3113 I HN 0.113 nan 8.210 nan 0.000 0.516 3114 E N 4.589 124.797 120.200 0.014 0.000 2.051 3114 E HA -0.141 4.209 4.350 0.001 0.000 0.189 3114 E C 0.274 176.880 176.600 0.010 0.000 0.979 3114 E CA 1.054 57.462 56.400 0.013 0.000 0.803 3114 E CB 0.258 29.963 29.700 0.009 0.000 0.761 3114 E HN 0.664 nan 8.360 nan 0.000 0.451 3115 D N 0.459 120.864 120.400 0.008 0.000 2.767 3115 D HA 0.068 4.709 4.640 0.001 0.000 0.241 3115 D C 0.611 176.914 176.300 0.005 0.000 1.187 3115 D CA -0.214 53.789 54.000 0.004 0.000 0.999 3115 D CB 0.439 41.241 40.800 0.003 0.000 1.042 3115 D HN 0.002 nan 8.370 nan 0.000 0.510 3116 K N 0.492 120.894 120.400 0.004 0.000 2.063 3116 K HA -0.156 4.165 4.320 0.001 0.000 0.208 3116 K C 1.995 178.589 176.600 -0.009 0.000 1.048 3116 K CA 1.615 57.905 56.287 0.005 0.000 0.928 3116 K CB -0.039 32.465 32.500 0.007 0.000 0.713 3116 K HN 0.358 nan 8.250 nan 0.000 0.442 3117 A N 0.921 123.725 122.820 -0.027 0.000 1.902 3117 A HA -0.155 4.166 4.320 0.001 0.000 0.217 3117 A C 2.273 179.848 177.584 -0.014 0.000 1.181 3117 A CA 2.022 54.037 52.037 -0.037 0.000 0.623 3117 A CB -0.909 18.063 19.000 -0.047 0.000 0.818 3117 A HN 0.247 nan 8.150 nan 0.000 0.443 3118 T N -0.806 113.744 114.554 -0.007 0.000 2.737 3118 T HA -0.118 4.232 4.350 0.001 0.000 0.265 3118 T C 2.164 176.869 174.700 0.008 0.000 1.038 3118 T CA 1.705 63.806 62.100 0.001 0.000 1.144 3118 T CB -0.221 68.648 68.868 0.001 0.000 0.866 3118 T HN 0.437 nan 8.240 nan 0.000 0.434 3119 R N 1.682 122.188 120.500 0.011 0.000 2.120 3119 R HA 0.122 4.462 4.340 0.001 0.000 0.234 3119 R C 2.296 178.611 176.300 0.025 0.000 1.123 3119 R CA 1.550 57.661 56.100 0.017 0.000 0.975 3119 R CB -1.013 29.299 30.300 0.020 0.000 0.866 3119 R HN 0.357 nan 8.270 nan 0.000 0.446 3120 A N 0.292 123.128 122.820 0.026 0.000 1.883 3120 A HA -0.195 4.126 4.320 0.001 0.000 0.217 3120 A C 2.022 179.631 177.584 0.041 0.000 1.186 3120 A CA 1.479 53.540 52.037 0.040 0.000 0.624 3120 A CB -0.521 18.498 19.000 0.032 0.000 0.822 3120 A HN 0.360 nan 8.150 nan 0.000 0.444 3121 Q N -0.304 119.513 119.800 0.029 0.000 2.084 3121 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 3121 Q C 1.951 177.968 176.000 0.028 0.000 0.978 3121 Q CA 1.830 57.651 55.803 0.029 0.000 0.844 3121 Q CB -0.347 28.402 28.738 0.020 0.000 0.898 3121 Q HN 0.829 nan 8.270 nan 0.000 0.426 3122 E N 0.085 120.299 120.200 0.023 0.000 2.051 3122 E HA -0.147 4.203 4.350 0.001 0.000 0.192 3122 E C 2.076 178.689 176.600 0.023 0.000 0.991 3122 E CA 1.649 58.062 56.400 0.020 0.000 0.799 3122 E CB -0.099 29.611 29.700 0.016 0.000 0.748 3122 E HN 0.325 nan 8.360 nan 0.000 0.449 3123 V N -0.040 119.890 119.914 0.027 0.000 2.871 3123 V HA -0.052 4.069 4.120 0.001 0.000 0.256 3123 V C 2.208 178.321 176.094 0.032 0.000 1.082 3123 V CA 1.450 63.766 62.300 0.026 0.000 1.105 3123 V CB -0.321 31.517 31.823 0.026 0.000 0.713 3123 V HN 0.026 nan 8.190 nan 0.000 0.473 3124 R N 2.147 122.673 120.500 0.043 0.000 2.092 3124 R HA 0.101 4.441 4.340 0.001 0.000 0.231 3124 R C 2.122 178.446 176.300 0.040 0.000 1.119 3124 R CA 2.015 58.146 56.100 0.052 0.000 0.970 3124 R CB -1.201 29.137 30.300 0.064 0.000 0.864 3124 R HN 0.520 nan 8.270 nan 0.000 0.440 3125 A N 0.402 123.241 122.820 0.032 0.000 2.019 3125 A HA -0.021 4.299 4.320 0.001 0.000 0.219 3125 A C 2.047 179.644 177.584 0.022 0.000 1.164 3125 A CA 1.234 53.287 52.037 0.026 0.000 0.644 3125 A CB -0.466 18.547 19.000 0.021 0.000 0.805 3125 A HN 0.375 nan 8.150 nan 0.000 0.449 3126 L N -1.747 119.488 121.223 0.021 0.000 2.554 3126 L HA 0.169 4.509 4.340 0.001 0.000 0.226 3126 L C 1.676 178.557 176.870 0.018 0.000 1.137 3126 L CA 0.656 55.506 54.840 0.017 0.000 0.863 3126 L CB -0.086 41.982 42.059 0.015 0.000 0.985 3126 L HN 0.584 nan 8.230 nan 0.000 0.451 3127 G N -0.602 108.211 108.800 0.023 0.000 2.192 3127 G HA2 -0.171 3.790 3.960 0.001 0.000 0.193 3127 G HA3 -0.171 3.790 3.960 0.001 0.000 0.193 3127 G C 0.373 175.287 174.900 0.023 0.000 0.999 3127 G CA -0.234 44.880 45.100 0.023 0.000 0.659 3127 G HN 0.398 nan 8.290 nan 0.000 0.503 3128 A N 0.578 123.411 122.820 0.021 0.000 2.540 3128 A HA 0.562 4.882 4.320 0.001 0.000 0.239 3128 A C 1.594 179.195 177.584 0.029 0.000 1.061 3128 A CA 1.061 53.100 52.037 0.004 0.000 0.758 3128 A CB 0.446 19.448 19.000 0.003 0.000 0.991 3128 A HN 0.164 nan 8.150 nan 0.000 0.502 3129 K N 0.915 121.314 120.400 -0.001 0.000 2.025 3129 K HA 0.034 4.354 4.320 0.001 0.000 0.207 3129 K C 0.182 176.931 176.600 0.249 0.000 1.049 3129 K CA 1.503 57.846 56.287 0.093 0.000 0.933 3129 K CB -0.497 32.051 32.500 0.081 0.000 0.714 3129 K HN 0.825 nan 8.250 nan 0.000 0.438 3130 F N -2.197 117.806 119.950 0.088 0.000 2.741 3130 F HA 0.461 4.989 4.527 0.001 0.000 0.313 3130 F C -0.850 175.028 175.800 0.129 0.000 1.153 3130 F CA -2.021 56.047 58.000 0.112 0.000 0.931 3130 F CB 0.897 39.962 39.000 0.109 0.000 1.335 3130 F HN -0.247 nan 8.300 nan 0.000 0.460 3131 V N -1.164 119.009 119.914 0.433 0.000 2.769 3131 V HA 0.680 4.800 4.120 0.001 0.000 0.312 3131 V C -0.881 175.470 176.094 0.428 0.000 1.058 3131 V CA -0.716 61.761 62.300 0.297 0.000 0.952 3131 V CB 1.740 33.690 31.823 0.212 0.000 1.019 3131 V HN 1.044 nan 8.190 nan 0.000 0.445 3132 E N 3.530 123.921 120.200 0.318 0.000 2.092 3132 E HA 0.375 4.725 4.350 0.001 0.000 0.271 3132 E C -0.675 176.094 176.600 0.283 0.000 0.919 3132 E CA -0.849 55.748 56.400 0.330 0.000 0.760 3132 E CB 1.190 31.058 29.700 0.279 0.000 1.106 3132 E HN 0.717 nan 8.360 nan 0.000 0.408 3133 M N 4.541 124.318 119.600 0.294 0.000 2.618 3133 M HA 0.113 4.593 4.480 0.001 0.000 0.322 3133 M C -0.537 175.931 176.300 0.279 0.000 1.471 3133 M CA 0.326 55.764 55.300 0.231 0.000 1.450 3133 M CB -0.705 32.007 32.600 0.188 0.000 1.444 3133 M HN 0.497 nan 8.290 nan 0.000 0.471 3134 H N 1.378 120.531 119.070 0.138 0.000 2.489 3134 H HA 0.697 5.254 4.556 0.001 0.000 0.343 3134 H C -1.198 174.191 175.328 0.101 0.000 1.086 3134 H CA -0.684 55.437 56.048 0.122 0.000 1.198 3134 H CB 1.360 31.191 29.762 0.114 0.000 1.490 3134 H HN 0.710 nan 8.280 nan 0.000 0.504 3135 A N 4.080 127.042 122.820 0.237 0.000 2.311 3135 A HA 0.485 4.805 4.320 0.001 0.000 0.306 3135 A C 0.378 177.840 177.584 -0.204 0.000 1.189 3135 A CA -0.166 51.856 52.037 -0.026 0.000 0.791 3135 A CB 0.886 19.941 19.000 0.092 0.000 1.172 3135 A HN 0.848 nan 8.150 nan 0.000 0.481 3136 G N 0.433 108.996 108.800 -0.395 0.000 2.653 3136 G HA2 0.386 4.346 3.960 0.001 0.000 0.265 3136 G HA3 0.386 4.346 3.960 0.001 0.000 0.265 3136 G C 0.928 175.712 174.900 -0.193 0.000 1.237 3136 G CA -0.599 44.316 45.100 -0.309 0.000 0.946 3136 G HN 0.707 nan 8.290 nan 0.000 0.522 3137 L N -0.438 120.725 121.223 -0.099 0.000 2.083 3137 L HA -0.096 4.245 4.340 0.001 0.000 0.209 3137 L C 2.385 179.185 176.870 -0.117 0.000 1.083 3137 L CA 1.209 55.998 54.840 -0.085 0.000 0.752 3137 L CB -0.315 41.735 42.059 -0.016 0.000 0.899 3137 L HN 0.430 nan 8.230 nan 0.000 0.433 3138 D N -0.161 120.177 120.400 -0.104 0.000 2.144 3138 D HA -0.212 4.429 4.640 0.001 0.000 0.200 3138 D C 2.052 178.280 176.300 -0.121 0.000 0.978 3138 D CA 1.217 55.163 54.000 -0.090 0.000 0.833 3138 D CB 0.069 40.829 40.800 -0.066 0.000 0.961 3138 D HN 0.433 nan 8.370 nan 0.000 0.470 3139 E N 0.629 120.724 120.200 -0.174 0.000 2.107 3139 E HA -0.152 4.198 4.350 0.001 0.000 0.191 3139 E C 1.891 178.267 176.600 -0.373 0.000 0.982 3139 E CA 0.623 56.903 56.400 -0.200 0.000 0.809 3139 E CB 0.148 29.733 29.700 -0.191 0.000 0.756 3139 E HN 0.256 nan 8.360 nan 0.000 0.459 3140 Q N -0.236 119.220 119.800 -0.574 0.000 2.167 3140 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 3140 Q C 2.033 177.873 176.000 -0.265 0.000 0.970 3140 Q CA 1.112 56.443 55.803 -0.788 0.000 0.855 3140 Q CB -0.022 28.368 28.738 -0.580 0.000 0.911 3140 Q HN 0.311 nan 8.270 nan 0.000 0.438 3141 A N 1.046 123.772 122.820 -0.156 0.000 2.119 3141 A HA -0.060 4.260 4.320 0.001 0.000 0.217 3141 A C 0.529 178.105 177.584 -0.014 0.000 1.153 3141 A CA 0.399 52.402 52.037 -0.057 0.000 0.692 3141 A CB -0.021 18.951 19.000 -0.046 0.000 0.799 3141 A HN 0.094 nan 8.150 nan 0.000 0.458 3142 K N 1.540 121.934 120.400 -0.010 0.000 2.350 3142 K HA 0.233 4.553 4.320 0.001 0.000 0.279 3142 K C -2.514 174.133 176.600 0.079 0.000 1.027 3142 K CA -1.633 54.675 56.287 0.035 0.000 0.969 3142 K CB 0.380 32.906 32.500 0.043 0.000 0.954 3142 K HN 0.203 nan 8.250 nan 0.000 0.474 3143 P HA -0.014 nan 4.420 nan 0.000 0.271 3143 P C 0.415 177.760 177.300 0.075 0.000 1.220 3143 P CA 0.315 63.452 63.100 0.063 0.000 0.768 3143 P CB 0.864 32.587 31.700 0.039 0.000 0.848 3144 G N 2.486 111.335 108.800 0.082 0.000 2.176 3144 G HA2 -0.256 3.705 3.960 0.001 0.000 0.232 3144 G HA3 -0.256 3.705 3.960 0.001 0.000 0.232 3144 G C -0.169 174.780 174.900 0.083 0.000 0.986 3144 G CA -0.360 44.777 45.100 0.061 0.000 0.643 3144 G HN 0.562 nan 8.290 nan 0.000 0.522 3145 F N 2.351 122.304 119.950 0.004 0.000 2.578 3145 F HA 0.525 5.052 4.527 0.000 0.000 0.376 3145 F C 0.014 175.819 175.800 0.008 0.000 1.085 3145 F CA -0.498 57.506 58.000 0.007 0.000 1.260 3145 F CB 0.933 39.939 39.000 0.009 0.000 1.095 3145 F HN 0.064 nan 8.300 nan 0.000 0.573 3146 D N 5.894 125.753 120.400 -0.902 0.000 2.549 3146 D HA 0.140 4.781 4.640 0.001 0.000 0.251 3146 D C 0.453 176.198 176.300 -0.926 0.000 1.153 3146 D CA -0.522 53.040 54.000 -0.731 0.000 0.861 3146 D CB 1.445 42.055 40.800 -0.317 0.000 1.207 3146 D HN 0.594 nan 8.370 nan 0.000 0.543 3147 L N 4.617 125.401 121.223 -0.732 0.000 2.131 3147 L HA -0.036 4.304 4.340 0.001 0.000 0.210 3147 L C 1.385 178.152 176.870 -0.172 0.000 1.092 3147 L CA 1.542 56.164 54.840 -0.363 0.000 0.759 3147 L CB -0.489 41.494 42.059 -0.126 0.000 0.903 3147 L HN 0.424 nan 8.230 nan 0.000 0.435 3148 N N 0.082 118.682 118.700 -0.167 0.000 2.348 3148 N HA -0.124 4.617 4.740 0.001 0.000 0.185 3148 N C 1.744 177.209 175.510 -0.074 0.000 1.019 3148 N CA 1.188 54.184 53.050 -0.089 0.000 0.880 3148 N CB -0.464 37.975 38.487 -0.080 0.000 0.965 3148 N HN 0.564 nan 8.380 nan 0.000 0.437 3149 G N 1.085 109.823 108.800 -0.104 0.000 2.408 3149 G HA2 -0.134 3.826 3.960 0.001 0.000 0.217 3149 G HA3 -0.134 3.826 3.960 0.001 0.000 0.217 3149 G C 1.667 176.554 174.900 -0.023 0.000 1.150 3149 G CA 0.213 45.279 45.100 -0.058 0.000 0.776 3149 G HN 0.234 nan 8.290 nan 0.000 0.542 3150 L N -0.066 121.160 121.223 0.005 0.000 2.156 3150 L HA 0.096 4.437 4.340 0.001 0.000 0.208 3150 L C 2.811 179.687 176.870 0.010 0.000 1.095 3150 L CA 0.296 55.163 54.840 0.046 0.000 0.770 3150 L CB -0.320 41.818 42.059 0.132 0.000 0.914 3150 L HN 0.173 nan 8.230 nan 0.000 0.439 3151 L N -0.310 120.926 121.223 0.023 0.000 2.056 3151 L HA -0.142 4.198 4.340 0.001 0.000 0.207 3151 L C 2.914 179.758 176.870 -0.043 0.000 1.078 3151 L CA 1.087 55.951 54.840 0.041 0.000 0.749 3151 L CB -0.794 41.301 42.059 0.059 0.000 0.901 3151 L HN 0.224 nan 8.230 nan 0.000 0.433 3152 A N 0.259 123.050 122.820 -0.048 0.000 1.933 3152 A HA -0.151 4.169 4.320 0.001 0.000 0.218 3152 A C 2.538 180.058 177.584 -0.107 0.000 1.175 3152 A CA 1.735 53.736 52.037 -0.061 0.000 0.628 3152 A CB -0.608 18.365 19.000 -0.044 0.000 0.814 3152 A HN 0.399 nan 8.150 nan 0.000 0.444 3153 A N -0.496 122.252 122.820 -0.121 0.000 1.898 3153 A HA 0.157 4.478 4.320 0.001 0.000 0.216 3153 A C 2.407 179.805 177.584 -0.310 0.000 1.181 3153 A CA 1.835 53.781 52.037 -0.152 0.000 0.620 3153 A CB -1.350 17.591 19.000 -0.098 0.000 0.819 3153 A HN 0.707 nan 8.150 nan 0.000 0.442 3154 G N -0.379 108.091 108.800 -0.550 0.000 2.418 3154 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 3154 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 3154 G C 1.425 175.797 174.900 -0.880 0.000 1.158 3154 G CA 1.031 45.294 45.100 -1.396 0.000 0.771 3154 G HN 0.654 nan 8.290 nan 0.000 0.545 3155 E N 0.009 119.976 120.200 -0.388 0.000 2.051 3155 E HA -0.110 4.241 4.350 0.001 0.000 0.192 3155 E C 2.347 178.890 176.600 -0.094 0.000 0.991 3155 E CA 1.096 57.427 56.400 -0.115 0.000 0.799 3155 E CB -0.094 29.587 29.700 -0.032 0.000 0.748 3155 E HN 0.447 nan 8.360 nan 0.000 0.449 3156 K N 0.667 121.000 120.400 -0.113 0.000 2.211 3156 K HA -0.063 4.257 4.320 0.001 0.000 0.203 3156 K C 2.060 178.620 176.600 -0.066 0.000 1.050 3156 K CA 0.886 57.131 56.287 -0.070 0.000 0.945 3156 K CB -0.013 32.450 32.500 -0.062 0.000 0.732 3156 K HN 0.076 nan 8.250 nan 0.000 0.451 3157 A N 1.327 124.080 122.820 -0.112 0.000 1.933 3157 A HA -0.118 4.202 4.320 0.001 0.000 0.218 3157 A C 0.616 178.190 177.584 -0.016 0.000 1.175 3157 A CA 1.425 53.419 52.037 -0.072 0.000 0.628 3157 A CB -0.366 18.565 19.000 -0.115 0.000 0.814 3157 A HN 0.524 nan 8.150 nan 0.000 0.444 3158 R N -2.229 118.270 120.500 -0.002 0.000 3.336 3158 R HA -0.129 4.212 4.340 0.001 0.000 0.260 3158 R C -1.257 175.091 176.300 0.081 0.000 1.032 3158 R CA 0.576 56.706 56.100 0.051 0.000 0.693 3158 R CB -2.325 27.995 30.300 0.034 0.000 1.134 3158 R HN 0.283 nan 8.270 nan 0.000 0.433 3159 V N -0.094 119.895 119.914 0.125 0.000 2.808 3159 V HA 0.337 4.457 4.120 0.001 0.000 0.308 3159 V C -2.119 174.146 176.094 0.285 0.000 1.099 3159 V CA -2.012 60.386 62.300 0.163 0.000 0.920 3159 V CB 2.453 34.356 31.823 0.134 0.000 1.014 3159 V HN -0.050 nan 8.190 nan 0.000 0.425 3160 P HA 0.202 nan 4.420 nan 0.000 0.262 3160 P C -1.082 176.435 177.300 0.361 0.000 1.182 3160 P CA 0.439 63.677 63.100 0.229 0.000 0.761 3160 P CB -0.008 31.793 31.700 0.169 0.000 0.795 3161 F N -0.181 119.801 119.950 0.053 0.000 2.626 3161 F HA 0.763 5.290 4.527 0.001 0.000 0.311 3161 F C -0.698 175.096 175.800 -0.011 0.000 1.088 3161 F CA -1.284 56.777 58.000 0.102 0.000 0.949 3161 F CB 0.993 40.054 39.000 0.101 0.000 1.322 3161 F HN 0.269 nan 8.300 nan 0.000 0.461 3162 S N 0.814 116.622 115.700 0.179 0.000 2.648 3162 S HA 0.904 5.374 4.470 0.001 0.000 0.305 3162 S C -1.435 173.287 174.600 0.202 0.000 1.094 3162 S CA -0.744 57.460 58.200 0.008 0.000 0.983 3162 S CB 1.804 65.061 63.200 0.095 0.000 1.101 3162 S HN 0.800 nan 8.310 nan 0.000 0.514 3163 V N 0.899 120.872 119.914 0.098 0.000 2.487 3163 V HA 0.832 4.952 4.120 0.001 0.000 0.298 3163 V C -0.247 175.895 176.094 0.079 0.000 1.028 3163 V CA -0.473 61.922 62.300 0.160 0.000 0.860 3163 V CB 1.202 33.126 31.823 0.168 0.000 0.991 3163 V HN 1.267 nan 8.190 nan 0.000 0.427 3164 A N 3.186 126.069 122.820 0.104 0.000 2.385 3164 A HA 0.851 5.171 4.320 0.001 0.000 0.290 3164 A C 0.162 177.875 177.584 0.214 0.000 1.094 3164 A CA 0.042 52.110 52.037 0.051 0.000 0.729 3164 A CB 1.534 20.404 19.000 -0.217 0.000 1.194 3164 A HN 1.442 nan 8.150 nan 0.000 0.442 3165 G N 0.926 109.843 108.800 0.194 0.000 4.529 3165 G HA2 0.530 4.491 3.960 0.001 0.000 0.230 3165 G HA3 0.530 4.491 3.960 0.001 0.000 0.230 3165 G C 0.718 175.766 174.900 0.247 0.000 3.287 3165 G CA 0.799 46.058 45.100 0.264 0.000 0.646 3165 G HN 2.325 nan 8.290 nan 0.000 0.205 3166 G N -0.463 108.410 108.800 0.122 0.000 2.182 3166 G HA2 -0.087 3.874 3.960 0.001 0.000 0.248 3166 G HA3 -0.087 3.874 3.960 0.001 0.000 0.248 3166 G C 0.488 175.433 174.900 0.075 0.000 1.042 3166 G CA 0.051 45.204 45.100 0.088 0.000 0.775 3166 G HN 1.392 nan 8.290 nan 0.000 0.501 3167 V N -0.090 119.857 119.914 0.056 0.000 2.673 3167 V HA 0.382 4.502 4.120 0.001 0.000 0.303 3167 V C 0.841 176.932 176.094 -0.006 0.000 1.046 3167 V CA 0.749 63.066 62.300 0.029 0.000 1.126 3167 V CB 1.083 32.914 31.823 0.014 0.000 0.934 3167 V HN 0.521 nan 8.190 nan 0.000 0.487 3168 K N 2.496 122.891 120.400 -0.008 0.000 2.439 3168 K HA 0.492 4.812 4.320 0.001 0.000 0.260 3168 K C 0.657 177.241 176.600 -0.027 0.000 1.032 3168 K CA -0.976 55.296 56.287 -0.026 0.000 0.882 3168 K CB 1.927 34.414 32.500 -0.022 0.000 1.420 3168 K HN 0.140 nan 8.250 nan 0.000 0.455 3169 V N 1.075 120.967 119.914 -0.036 0.000 2.380 3169 V HA -0.312 3.808 4.120 0.001 0.000 0.251 3169 V C 2.094 178.171 176.094 -0.027 0.000 1.063 3169 V CA 2.620 64.899 62.300 -0.036 0.000 1.055 3169 V CB -0.845 30.953 31.823 -0.042 0.000 0.657 3169 V HN 0.949 nan 8.190 nan 0.000 0.455 3170 A N 0.454 123.261 122.820 -0.022 0.000 1.972 3170 A HA -0.193 4.127 4.320 0.001 0.000 0.219 3170 A C 2.297 179.873 177.584 -0.014 0.000 1.169 3170 A CA 2.310 54.337 52.037 -0.017 0.000 0.635 3170 A CB -0.669 18.323 19.000 -0.014 0.000 0.810 3170 A HN 0.660 nan 8.150 nan 0.000 0.446 3171 T N -3.319 111.229 114.554 -0.011 0.000 3.069 3171 T HA 0.250 4.601 4.350 0.001 0.000 0.252 3171 T C 1.527 176.223 174.700 -0.007 0.000 1.053 3171 T CA 0.063 62.160 62.100 -0.006 0.000 0.964 3171 T CB -0.077 68.793 68.868 0.004 0.000 1.005 3171 T HN 0.160 nan 8.240 nan 0.000 0.532 3172 I N 2.612 123.173 120.570 -0.015 0.000 2.163 3172 I HA -0.028 4.143 4.170 0.001 0.000 0.243 3172 I C -0.603 175.501 176.117 -0.021 0.000 1.085 3172 I CA 0.876 62.163 61.300 -0.022 0.000 1.347 3172 I CB -1.750 36.232 38.000 -0.030 0.000 1.044 3172 I HN 0.198 nan 8.210 nan 0.000 0.408 3173 P HA -0.116 nan 4.420 nan 0.000 0.215 3173 P C 1.689 178.984 177.300 -0.009 0.000 1.153 3173 P CA 1.937 65.028 63.100 -0.016 0.000 0.853 3173 P CB -0.010 31.681 31.700 -0.014 0.000 0.788 3174 A N -0.680 122.138 122.820 -0.004 0.000 1.902 3174 A HA -0.158 4.162 4.320 0.001 0.000 0.217 3174 A C 2.332 179.928 177.584 0.020 0.000 1.181 3174 A CA 1.794 53.835 52.037 0.006 0.000 0.623 3174 A CB -1.714 17.288 19.000 0.004 0.000 0.818 3174 A HN 0.021 nan 8.150 nan 0.000 0.443 3175 V N -0.078 119.845 119.914 0.015 0.000 2.295 3175 V HA -0.316 3.804 4.120 0.001 0.000 0.246 3175 V C 2.733 178.822 176.094 -0.009 0.000 1.049 3175 V CA 2.374 64.688 62.300 0.024 0.000 1.024 3175 V CB -0.790 31.036 31.823 0.006 0.000 0.648 3175 V HN 0.787 nan 8.190 nan 0.000 0.447 3176 Q N 0.002 119.783 119.800 -0.032 0.000 2.079 3176 Q HA -0.214 4.127 4.340 0.001 0.000 0.200 3176 Q C 2.232 178.215 176.000 -0.028 0.000 0.974 3176 Q CA 1.585 57.356 55.803 -0.054 0.000 0.840 3176 Q CB -0.054 28.654 28.738 -0.050 0.000 0.898 3176 Q HN 0.583 nan 8.270 nan 0.000 0.430 3177 K N -0.262 120.136 120.400 -0.004 0.000 2.283 3177 K HA -0.055 4.265 4.320 0.001 0.000 0.202 3177 K C 1.721 178.344 176.600 0.038 0.000 1.048 3177 K CA 0.827 57.120 56.287 0.010 0.000 0.948 3177 K CB 0.023 32.528 32.500 0.009 0.000 0.742 3177 K HN 0.214 nan 8.250 nan 0.000 0.458 3178 A N 0.460 123.321 122.820 0.069 0.000 2.206 3178 A HA 0.138 4.458 4.320 0.001 0.000 0.211 3178 A C 1.418 179.135 177.584 0.223 0.000 1.158 3178 A CA 0.928 53.055 52.037 0.150 0.000 0.761 3178 A CB -0.290 18.837 19.000 0.212 0.000 0.801 3178 A HN 0.402 nan 8.150 nan 0.000 0.473 3179 G N -2.118 106.729 108.800 0.078 0.000 2.141 3179 G HA2 0.137 4.097 3.960 0.001 0.000 0.231 3179 G HA3 0.137 4.097 3.960 0.001 0.000 0.231 3179 G C 0.372 175.086 174.900 -0.309 0.000 0.984 3179 G CA 0.166 45.269 45.100 0.005 0.000 0.660 3179 G HN 1.554 nan 8.290 nan 0.000 0.525 3180 A N -0.138 122.370 122.820 -0.520 0.000 2.511 3180 A HA 0.592 4.913 4.320 0.001 0.000 0.242 3180 A C 1.239 178.460 177.584 -0.603 0.000 1.069 3180 A CA 1.361 52.788 52.037 -1.018 0.000 0.763 3180 A CB 0.473 19.119 19.000 -0.591 0.000 1.001 3180 A HN 0.672 nan 8.150 nan 0.000 0.498 3181 E N 1.303 121.115 120.200 -0.647 0.000 2.230 3181 E HA 0.091 4.442 4.350 0.001 0.000 0.192 3181 E C -0.099 176.262 176.600 -0.398 0.000 0.987 3181 E CA 1.085 57.222 56.400 -0.439 0.000 0.841 3181 E CB 0.148 29.569 29.700 -0.466 0.000 0.783 3181 E HN 0.402 nan 8.360 nan 0.000 0.481 3182 V N 0.328 119.985 119.914 -0.428 0.000 2.808 3182 V HA 0.720 4.841 4.120 0.001 0.000 0.308 3182 V C -0.880 175.084 176.094 -0.217 0.000 1.099 3182 V CA -0.708 61.408 62.300 -0.306 0.000 0.920 3182 V CB 1.730 33.347 31.823 -0.344 0.000 1.014 3182 V HN 0.153 nan 8.190 nan 0.000 0.425 3183 A N 3.699 126.429 122.820 -0.151 0.000 2.287 3183 A HA 0.848 5.168 4.320 0.001 0.000 0.317 3183 A C -0.727 176.802 177.584 -0.092 0.000 1.220 3183 A CA -0.528 51.449 52.037 -0.100 0.000 0.835 3183 A CB 1.278 20.230 19.000 -0.080 0.000 1.180 3183 A HN 0.728 nan 8.150 nan 0.000 0.500 3184 V N 1.786 121.651 119.914 -0.081 0.000 2.439 3184 V HA 0.668 4.788 4.120 0.001 0.000 0.282 3184 V C 0.511 176.564 176.094 -0.067 0.000 1.039 3184 V CA -0.075 62.164 62.300 -0.102 0.000 0.913 3184 V CB 1.297 33.035 31.823 -0.142 0.000 0.983 3184 V HN 1.133 nan 8.190 nan 0.000 0.460 3185 A N 3.351 126.131 122.820 -0.067 0.000 2.335 3185 A HA 0.830 5.150 4.320 0.001 0.000 0.304 3185 A C 0.510 178.065 177.584 -0.048 0.000 1.118 3185 A CA 0.180 52.183 52.037 -0.057 0.000 0.757 3185 A CB 1.567 20.532 19.000 -0.059 0.000 1.188 3185 A HN 0.917 nan 8.150 nan 0.000 0.460 3186 G N 1.602 110.366 108.800 -0.060 0.000 2.495 3186 G HA2 0.378 4.338 3.960 0.001 0.000 0.219 3186 G HA3 0.378 4.338 3.960 0.001 0.000 0.219 3186 G C 1.283 175.876 174.900 -0.511 0.000 1.875 3186 G CA 0.809 45.898 45.100 -0.019 0.000 0.757 3186 G HN 1.193 nan 8.290 nan 0.000 0.682 3187 G N 1.174 109.563 108.800 -0.686 0.000 2.469 3187 G HA2 0.021 3.982 3.960 0.001 0.000 0.220 3187 G HA3 0.021 3.982 3.960 0.001 0.000 0.220 3187 G C 1.978 176.528 174.900 -0.582 0.000 1.136 3187 G CA 1.815 46.306 45.100 -1.015 0.000 0.759 3187 G HN 0.800 nan 8.290 nan 0.000 0.562 3188 A N 0.025 122.654 122.820 -0.319 0.000 2.076 3188 A HA 0.080 4.400 4.320 0.001 0.000 0.220 3188 A C 2.301 179.778 177.584 -0.178 0.000 1.160 3188 A CA 1.322 53.244 52.037 -0.192 0.000 0.653 3188 A CB -0.188 18.740 19.000 -0.120 0.000 0.801 3188 A HN 0.449 nan 8.150 nan 0.000 0.455 3189 I N -2.296 118.148 120.570 -0.210 0.000 2.900 3189 I HA -0.049 4.121 4.170 0.001 0.000 0.251 3189 I C 2.363 178.444 176.117 -0.060 0.000 1.102 3189 I CA 0.815 62.053 61.300 -0.104 0.000 1.457 3189 I CB -0.466 37.513 38.000 -0.035 0.000 1.285 3189 I HN 0.569 nan 8.210 nan 0.000 0.459 3190 Y N 0.670 120.965 120.300 -0.009 0.000 2.509 3190 Y HA 0.177 4.727 4.550 0.001 0.000 0.293 3190 Y C 1.889 177.788 175.900 -0.002 0.000 1.133 3190 Y CA 0.753 58.851 58.100 -0.004 0.000 1.283 3190 Y CB -0.930 37.529 38.460 -0.003 0.000 1.001 3190 Y HN 0.016 nan 8.280 nan 0.000 0.555 3191 G N 0.334 109.027 108.800 -0.178 0.000 3.042 3191 G HA2 0.419 4.379 3.960 0.001 0.000 0.212 3191 G HA3 0.419 4.379 3.960 0.001 0.000 0.212 3191 G C 0.343 175.218 174.900 -0.041 0.000 1.166 3191 G CA 0.118 45.183 45.100 -0.060 0.000 0.767 3191 G HN 0.590 nan 8.290 nan 0.000 0.546 3192 A N -0.308 122.485 122.820 -0.044 0.000 2.279 3192 A HA 0.749 5.069 4.320 0.001 0.000 0.303 3192 A C 1.636 179.218 177.584 -0.003 0.000 1.108 3192 A CA 0.303 52.321 52.037 -0.031 0.000 0.830 3192 A CB 1.015 19.987 19.000 -0.046 0.000 1.106 3192 A HN 0.571 nan 8.150 nan 0.000 0.493 3193 A N 0.143 122.960 122.820 -0.006 0.000 1.930 3193 A HA 0.008 4.329 4.320 0.001 0.000 0.217 3193 A C 0.853 178.440 177.584 0.005 0.000 1.175 3193 A CA 1.921 53.960 52.037 0.003 0.000 0.627 3193 A CB -0.115 18.884 19.000 -0.001 0.000 0.815 3193 A HN 0.713 nan 8.150 nan 0.000 0.443 3194 D N -1.751 118.646 120.400 -0.004 0.000 2.434 3194 D HA 0.364 5.004 4.640 0.001 0.000 0.275 3194 D C -2.182 174.113 176.300 -0.009 0.000 1.172 3194 D CA -1.972 52.026 54.000 -0.003 0.000 0.916 3194 D CB 1.084 41.877 40.800 -0.012 0.000 1.041 3194 D HN -0.020 nan 8.370 nan 0.000 0.501 3195 P HA -0.137 nan 4.420 nan 0.000 0.216 3195 P C 1.143 178.448 177.300 0.008 0.000 1.150 3195 P CA 1.254 64.362 63.100 0.013 0.000 0.843 3195 P CB 0.389 32.117 31.700 0.046 0.000 0.787 3196 A N -0.006 122.832 122.820 0.030 0.000 1.877 3196 A HA -0.127 4.193 4.320 0.001 0.000 0.216 3196 A C 2.340 179.856 177.584 -0.113 0.000 1.186 3196 A CA 2.195 54.267 52.037 0.058 0.000 0.620 3196 A CB -1.621 17.452 19.000 0.122 0.000 0.822 3196 A HN 0.200 nan 8.150 nan 0.000 0.443 3197 A N -0.294 122.466 122.820 -0.100 0.000 1.930 3197 A HA 0.198 4.519 4.320 0.001 0.000 0.217 3197 A C 2.483 179.960 177.584 -0.178 0.000 1.175 3197 A CA 1.984 53.927 52.037 -0.156 0.000 0.627 3197 A CB -0.950 17.999 19.000 -0.085 0.000 0.815 3197 A HN 1.042 nan 8.150 nan 0.000 0.443 3198 A N -0.093 122.655 122.820 -0.121 0.000 1.902 3198 A HA 0.161 4.481 4.320 0.001 0.000 0.217 3198 A C 2.490 179.994 177.584 -0.134 0.000 1.181 3198 A CA 2.072 54.044 52.037 -0.109 0.000 0.623 3198 A CB -0.951 18.003 19.000 -0.077 0.000 0.818 3198 A HN 1.011 nan 8.150 nan 0.000 0.443 3199 A N -0.303 122.432 122.820 -0.143 0.000 1.898 3199 A HA -0.125 4.195 4.320 0.001 0.000 0.216 3199 A C 2.128 179.546 177.584 -0.276 0.000 1.181 3199 A CA 1.889 53.851 52.037 -0.125 0.000 0.620 3199 A CB -0.437 18.569 19.000 0.010 0.000 0.819 3199 A HN 0.547 nan 8.150 nan 0.000 0.442 3200 K N -0.141 119.875 120.400 -0.641 0.000 2.097 3200 K HA -0.210 4.111 4.320 0.001 0.000 0.206 3200 K C 2.029 178.434 176.600 -0.325 0.000 1.049 3200 K CA 1.713 57.512 56.287 -0.813 0.000 0.933 3200 K CB -0.149 31.731 32.500 -1.033 0.000 0.717 3200 K HN 0.637 nan 8.250 nan 0.000 0.442 3201 E N 0.496 120.553 120.200 -0.237 0.000 2.072 3201 E HA -0.175 4.175 4.350 0.001 0.000 0.191 3201 E C 2.062 178.602 176.600 -0.101 0.000 0.985 3201 E CA 0.893 57.210 56.400 -0.138 0.000 0.801 3201 E CB -0.015 29.617 29.700 -0.113 0.000 0.750 3201 E HN 0.313 nan 8.360 nan 0.000 0.452 3202 L N 0.507 121.671 121.223 -0.099 0.000 2.046 3202 L HA -0.176 4.164 4.340 0.001 0.000 0.208 3202 L C 2.812 179.650 176.870 -0.054 0.000 1.077 3202 L CA 1.260 56.059 54.840 -0.068 0.000 0.747 3202 L CB -0.366 41.656 42.059 -0.063 0.000 0.896 3202 L HN 0.099 nan 8.230 nan 0.000 0.432 3203 R N 0.909 121.376 120.500 -0.053 0.000 2.081 3203 R HA -0.141 4.199 4.340 0.001 0.000 0.235 3203 R C 2.130 178.418 176.300 -0.020 0.000 1.131 3203 R CA 1.833 57.923 56.100 -0.016 0.000 0.960 3203 R CB -0.783 29.539 30.300 0.036 0.000 0.856 3203 R HN 0.287 nan 8.270 nan 0.000 0.436 3204 A N 0.197 122.994 122.820 -0.039 0.000 2.019 3204 A HA 0.031 4.352 4.320 0.001 0.000 0.219 3204 A C 2.279 179.846 177.584 -0.029 0.000 1.164 3204 A CA 1.576 53.594 52.037 -0.031 0.000 0.644 3204 A CB -0.855 18.119 19.000 -0.044 0.000 0.805 3204 A HN 0.510 nan 8.150 nan 0.000 0.449 3205 A N -0.614 122.185 122.820 -0.035 0.000 2.168 3205 A HA 0.269 4.590 4.320 0.001 0.000 0.215 3205 A C 0.927 178.494 177.584 -0.028 0.000 1.152 3205 A CA 0.085 52.103 52.037 -0.031 0.000 0.716 3205 A CB -0.404 18.576 19.000 -0.034 0.000 0.794 3205 A HN 0.471 nan 8.150 nan 0.000 0.465 3206 I N 0.779 121.332 120.570 -0.028 0.000 2.496 3206 I HA 0.300 4.470 4.170 0.001 0.000 0.285 3206 I C 0.978 177.080 176.117 -0.024 0.000 1.080 3206 I CA -0.510 60.772 61.300 -0.029 0.000 1.404 3206 I CB 1.183 39.164 38.000 -0.031 0.000 1.403 3206 I HN 0.268 nan 8.210 nan 0.000 0.539 3207 A N 0.000 122.804 122.820 -0.026 0.000 2.254 3207 A HA 0.000 4.320 4.320 0.001 0.000 0.244 3207 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 3207 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3207 A HN 0.000 nan 8.150 nan 0.000 0.486