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 3esd_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVR 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.300 176.300 -0.001 0.000 0.893 17 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 17 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 18 T N -1.223 113.333 114.554 0.002 0.000 3.144 18 T HA 0.256 4.605 4.350 -0.000 0.000 0.249 18 T C -0.059 174.654 174.700 0.021 0.000 1.089 18 T CA 0.190 62.297 62.100 0.012 0.000 0.989 18 T CB 0.040 68.916 68.868 0.014 0.000 0.992 18 T HN 0.430 nan 8.240 nan 0.000 0.540 19 T N 2.893 117.454 114.554 0.012 0.000 2.890 19 T HA 0.584 4.933 4.350 -0.000 0.000 0.295 19 T C -0.837 173.864 174.700 0.002 0.000 0.993 19 T CA -0.854 61.252 62.100 0.010 0.000 0.979 19 T CB 1.484 70.351 68.868 -0.002 0.000 0.967 19 T HN 0.031 nan 8.240 nan 0.000 0.441 20 R N 2.267 122.771 120.500 0.005 0.000 2.561 20 R HA 0.476 4.816 4.340 -0.000 0.000 0.297 20 R C -1.003 175.278 176.300 -0.032 0.000 0.969 20 R CA -0.736 55.359 56.100 -0.008 0.000 0.879 20 R CB 1.671 31.984 30.300 0.022 0.000 1.178 20 R HN 0.539 nan 8.270 nan 0.000 0.445 21 D N 1.025 121.380 120.400 -0.076 0.000 2.837 21 D HA 0.103 4.743 4.640 -0.000 0.000 0.340 21 D C -0.111 176.063 176.300 -0.209 0.000 1.451 21 D CA -0.117 53.818 54.000 -0.108 0.000 0.798 21 D CB 0.690 41.434 40.800 -0.093 0.000 1.169 21 D HN 0.304 nan 8.370 nan 0.000 0.449 22 D N 0.356 120.612 120.400 -0.240 0.000 2.144 22 D HA -0.122 4.517 4.640 -0.000 0.000 0.199 22 D C 2.057 177.829 176.300 -0.880 0.000 0.984 22 D CA 0.579 54.257 54.000 -0.537 0.000 0.834 22 D CB 0.403 40.960 40.800 -0.404 0.000 0.955 22 D HN 0.255 nan 8.370 nan 0.000 0.465 23 L N 0.421 121.395 121.223 -0.415 0.000 2.068 23 L HA 0.103 4.443 4.340 -0.000 0.000 0.204 23 L C 1.992 178.731 176.870 -0.218 0.000 1.076 23 L CA 1.111 55.799 54.840 -0.253 0.000 0.753 23 L CB -0.475 41.658 42.059 0.123 0.000 0.910 23 L HN -0.005 nan 8.230 nan 0.000 0.439 24 I N -0.258 120.222 120.570 -0.150 0.000 2.567 24 I HA -0.222 3.947 4.170 -0.000 0.000 0.257 24 I C 0.987 177.021 176.117 -0.138 0.000 1.184 24 I CA 1.250 62.489 61.300 -0.102 0.000 1.451 24 I CB -0.157 37.797 38.000 -0.076 0.000 1.089 24 I HN 0.426 nan 8.210 nan 0.000 0.441 25 N N 0.963 119.526 118.700 -0.228 0.000 2.236 25 N HA 0.165 4.905 4.740 -0.000 0.000 0.196 25 N C 0.449 175.808 175.510 -0.253 0.000 1.114 25 N CA 0.316 53.248 53.050 -0.197 0.000 0.859 25 N CB 0.554 38.935 38.487 -0.178 0.000 0.982 25 N HN 0.320 nan 8.380 nan 0.000 0.493 26 G N 0.669 109.219 108.800 -0.417 0.000 2.444 26 G HA2 0.297 4.256 3.960 -0.000 0.000 0.268 26 G HA3 0.297 4.256 3.960 -0.000 0.000 0.268 26 G C -0.040 174.850 174.900 -0.017 0.000 1.203 26 G CA -0.496 44.304 45.100 -0.500 0.000 0.835 26 G HN 0.361 nan 8.290 nan 0.000 0.543 27 N N -0.084 118.702 118.700 0.143 0.000 2.417 27 N HA 0.309 5.049 4.740 -0.000 0.000 0.300 27 N C 1.162 176.852 175.510 0.299 0.000 1.102 27 N CA -0.416 52.744 53.050 0.184 0.000 0.886 27 N CB 2.078 40.631 38.487 0.110 0.000 1.203 27 N HN 0.193 nan 8.380 nan 0.000 0.496 28 S N 1.239 117.055 115.700 0.193 0.000 2.393 28 S HA -0.321 4.149 4.470 -0.000 0.000 0.234 28 S C 1.878 176.529 174.600 0.085 0.000 1.064 28 S CA 1.929 60.205 58.200 0.127 0.000 1.088 28 S CB -0.817 62.428 63.200 0.075 0.000 0.939 28 S HN 0.793 nan 8.310 nan 0.000 0.448 29 A N 0.043 122.915 122.820 0.086 0.000 2.019 29 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 29 A C 2.071 179.688 177.584 0.054 0.000 1.164 29 A CA 1.669 53.740 52.037 0.055 0.000 0.644 29 A CB -0.305 18.729 19.000 0.055 0.000 0.805 29 A HN 0.438 nan 8.150 nan 0.000 0.449 30 S N -1.467 114.305 115.700 0.120 0.000 2.554 30 S HA 0.120 4.590 4.470 -0.000 0.000 0.226 30 S C 0.373 175.019 174.600 0.076 0.000 0.980 30 S CA -0.548 57.755 58.200 0.171 0.000 0.939 30 S CB -0.531 62.848 63.200 0.299 0.000 0.832 30 S HN 0.541 nan 8.310 nan 0.000 0.486 31 c N 3.723 122.231 118.600 -0.154 0.000 2.378 31 c HA 0.304 4.874 4.570 -0.000 0.000 0.395 31 c C 1.324 174.978 174.090 -0.727 0.000 1.476 31 c CA -0.453 55.454 56.329 -0.703 0.000 1.541 31 c CB -1.342 40.936 42.510 -0.387 0.000 2.524 31 c HN 0.611 nan 8.230 nan 0.000 0.595 32 A N 3.701 125.775 122.820 -1.243 0.000 2.286 32 A HA 0.356 4.676 4.320 -0.000 0.000 0.286 32 A C 1.041 178.351 177.584 -0.456 0.000 1.097 32 A CA -0.266 51.338 52.037 -0.721 0.000 0.821 32 A CB 0.343 18.915 19.000 -0.714 0.000 1.076 32 A HN 0.872 nan 8.150 nan 0.000 0.490 33 D N -0.469 119.744 120.400 -0.312 0.000 2.178 33 D HA 0.007 4.647 4.640 -0.000 0.000 0.201 33 D C 0.276 176.409 176.300 -0.278 0.000 0.980 33 D CA 1.541 55.388 54.000 -0.255 0.000 0.842 33 D CB 0.001 40.672 40.800 -0.216 0.000 0.948 33 D HN 0.219 nan 8.370 nan 0.000 0.472 34 V N 1.036 120.765 119.914 -0.309 0.000 2.588 34 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 34 V C -0.158 175.880 176.094 -0.095 0.000 1.042 34 V CA -0.766 61.378 62.300 -0.260 0.000 0.877 34 V CB 2.683 34.219 31.823 -0.479 0.000 0.996 34 V HN -0.137 nan 8.190 nan 0.000 0.425 35 I N 4.643 125.224 120.570 0.019 0.000 2.418 35 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 35 I C -1.322 174.951 176.117 0.260 0.000 1.008 35 I CA -0.404 60.990 61.300 0.157 0.000 1.104 35 I CB 1.937 40.023 38.000 0.142 0.000 1.264 35 I HN 0.587 nan 8.210 nan 0.000 0.438 36 F N 8.368 128.394 119.950 0.127 0.000 2.426 36 F HA 0.622 5.149 4.527 -0.000 0.000 0.348 36 F C -0.842 175.019 175.800 0.103 0.000 1.124 36 F CA -0.839 57.239 58.000 0.129 0.000 1.008 36 F CB 0.879 39.969 39.000 0.150 0.000 1.139 36 F HN 0.183 nan 8.300 nan 0.000 0.452 37 I N 7.713 128.055 120.570 -0.381 0.000 2.362 37 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 37 I C -1.531 174.227 176.117 -0.598 0.000 0.994 37 I CA -0.978 60.035 61.300 -0.479 0.000 1.158 37 I CB 1.474 39.106 38.000 -0.612 0.000 1.315 37 I HN 0.596 nan 8.210 nan 0.000 0.451 38 Y N 6.151 126.086 120.300 -0.609 0.000 2.442 38 Y HA 0.749 5.299 4.550 -0.000 0.000 0.344 38 Y C -0.899 174.885 175.900 -0.192 0.000 0.976 38 Y CA -0.746 57.067 58.100 -0.480 0.000 1.040 38 Y CB 1.800 39.938 38.460 -0.538 0.000 1.228 38 Y HN 0.593 nan 8.280 nan 0.000 0.451 39 A N 7.146 129.475 122.820 -0.819 0.000 2.318 39 A HA 0.691 5.011 4.320 -0.000 0.000 0.324 39 A C -0.681 176.563 177.584 -0.566 0.000 1.170 39 A CA -1.003 50.745 52.037 -0.482 0.000 0.810 39 A CB 0.694 19.438 19.000 -0.427 0.000 1.198 39 A HN 0.922 nan 8.150 nan 0.000 0.484 40 R N 1.853 122.356 120.500 0.006 0.000 2.580 40 R HA 0.616 4.956 4.340 -0.000 0.000 0.267 40 R C 0.514 176.937 176.300 0.205 0.000 1.125 40 R CA 0.039 56.261 56.100 0.204 0.000 1.188 40 R CB 0.308 30.765 30.300 0.263 0.000 1.155 40 R HN 0.670 nan 8.270 nan 0.000 0.586 41 G N 0.290 109.230 108.800 0.233 0.000 2.634 41 G HA2 0.153 4.113 3.960 -0.000 0.000 0.255 41 G HA3 0.153 4.113 3.960 -0.000 0.000 0.255 41 G C -0.667 174.244 174.900 0.019 0.000 1.205 41 G CA -0.882 44.215 45.100 -0.005 0.000 0.884 41 G HN 0.595 nan 8.290 nan 0.000 0.549 42 S N -0.353 115.333 115.700 -0.024 0.000 2.560 42 S HA 0.300 4.770 4.470 -0.000 0.000 0.284 42 S C 1.258 175.847 174.600 -0.018 0.000 1.327 42 S CA 0.649 58.833 58.200 -0.026 0.000 1.055 42 S CB 0.818 64.008 63.200 -0.018 0.000 0.868 42 S HN 1.747 nan 8.310 nan 0.000 0.506 43 T N -1.277 113.247 114.554 -0.050 0.000 4.040 43 T HA -0.244 4.106 4.350 -0.000 0.000 0.341 43 T C -0.158 174.538 174.700 -0.006 0.000 0.758 43 T CA 1.445 63.525 62.100 -0.035 0.000 1.893 43 T CB -2.123 66.737 68.868 -0.013 0.000 1.886 43 T HN 0.758 nan 8.240 nan 0.000 0.833 44 E N 0.719 120.920 120.200 0.002 0.000 2.280 44 E HA 0.464 4.814 4.350 -0.000 0.000 0.264 44 E C 0.349 176.958 176.600 0.016 0.000 1.064 44 E CA -0.844 55.581 56.400 0.043 0.000 0.900 44 E CB 0.767 30.536 29.700 0.116 0.000 1.123 44 E HN 0.404 nan 8.360 nan 0.000 0.418 45 T N 0.941 115.516 114.554 0.036 0.000 2.918 45 T HA 0.381 4.731 4.350 -0.000 0.000 0.302 45 T C 0.653 175.367 174.700 0.024 0.000 1.045 45 T CA 0.175 62.287 62.100 0.020 0.000 1.114 45 T CB 0.841 69.721 68.868 0.020 0.000 0.965 45 T HN 0.789 nan 8.240 nan 0.000 0.540 46 G N 3.360 112.166 108.800 0.009 0.000 2.547 46 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.271 46 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.271 46 G C 0.391 175.304 174.900 0.022 0.000 1.209 46 G CA 0.324 45.432 45.100 0.014 0.000 0.959 46 G HN 1.004 nan 8.290 nan 0.000 0.563 47 N N -0.029 118.698 118.700 0.045 0.000 2.171 47 N HA 0.332 5.072 4.740 -0.000 0.000 0.212 47 N C 1.551 177.151 175.510 0.151 0.000 1.184 47 N CA 0.900 53.995 53.050 0.075 0.000 0.888 47 N CB 0.291 38.811 38.487 0.054 0.000 1.038 47 N HN 0.572 nan 8.380 nan 0.000 0.517 48 L N -1.089 120.228 121.223 0.157 0.000 2.642 48 L HA 0.415 4.755 4.340 -0.000 0.000 0.233 48 L C 1.277 178.281 176.870 0.224 0.000 1.077 48 L CA 0.236 55.205 54.840 0.215 0.000 0.879 48 L CB -0.331 41.772 42.059 0.074 0.000 1.151 48 L HN 0.279 nan 8.230 nan 0.000 0.495 49 G N 1.650 110.542 108.800 0.153 0.000 2.581 49 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.291 49 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.291 49 G C 0.894 175.839 174.900 0.075 0.000 1.277 49 G CA 0.862 46.045 45.100 0.138 0.000 0.959 49 G HN 0.322 nan 8.290 nan 0.000 0.554 50 T N -1.248 113.345 114.554 0.066 0.000 2.985 50 T HA 0.266 4.616 4.350 -0.000 0.000 0.266 50 T C 2.435 177.046 174.700 -0.149 0.000 1.076 50 T CA 1.762 63.841 62.100 -0.036 0.000 1.135 50 T CB -0.010 68.825 68.868 -0.054 0.000 0.890 50 T HN 0.502 nan 8.240 nan 0.000 0.480 51 L N 0.357 121.457 121.223 -0.204 0.000 2.357 51 L HA 0.375 4.715 4.340 -0.000 0.000 0.211 51 L C 3.074 179.701 176.870 -0.407 0.000 1.075 51 L CA 0.551 55.155 54.840 -0.393 0.000 0.830 51 L CB -0.848 40.802 42.059 -0.681 0.000 0.996 51 L HN 0.397 nan 8.230 nan 0.000 0.467 52 G N 1.769 110.290 108.800 -0.465 0.000 2.491 52 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 52 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 52 G C -0.694 174.052 174.900 -0.256 0.000 1.180 52 G CA 0.941 45.647 45.100 -0.657 0.000 0.774 52 G HN 0.280 nan 8.290 nan 0.000 0.562 53 P HA -0.046 nan 4.420 nan 0.000 0.217 53 P C 2.206 179.452 177.300 -0.090 0.000 1.148 53 P CA 1.599 64.653 63.100 -0.078 0.000 0.828 53 P CB -0.039 31.626 31.700 -0.059 0.000 0.783 54 S N -1.143 114.478 115.700 -0.132 0.000 2.371 54 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 54 S C 1.811 176.342 174.600 -0.115 0.000 1.029 54 S CA 0.862 58.989 58.200 -0.123 0.000 0.978 54 S CB -0.917 62.190 63.200 -0.154 0.000 0.833 54 S HN 0.093 nan 8.310 nan 0.000 0.466 55 I N 1.862 122.348 120.570 -0.139 0.000 2.142 55 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 55 I C 2.749 178.786 176.117 -0.133 0.000 1.078 55 I CA 1.207 62.427 61.300 -0.132 0.000 1.343 55 I CB -0.644 37.292 38.000 -0.106 0.000 1.046 55 I HN 0.246 nan 8.210 nan 0.000 0.405 56 A N 0.133 122.923 122.820 -0.051 0.000 1.892 56 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 56 A C 2.504 180.080 177.584 -0.014 0.000 1.188 56 A CA 2.502 54.546 52.037 0.012 0.000 0.631 56 A CB -1.038 18.011 19.000 0.081 0.000 0.822 56 A HN 0.385 nan 8.150 nan 0.000 0.447 57 S N -0.262 115.420 115.700 -0.030 0.000 2.372 57 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 57 S C 2.140 176.712 174.600 -0.047 0.000 1.044 57 S CA 1.509 59.690 58.200 -0.031 0.000 1.050 57 S CB -0.523 62.652 63.200 -0.042 0.000 0.901 57 S HN 0.730 nan 8.310 nan 0.000 0.447 58 N N 0.936 119.593 118.700 -0.071 0.000 2.166 58 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 58 N C 1.702 177.135 175.510 -0.129 0.000 1.019 58 N CA 1.047 54.041 53.050 -0.094 0.000 0.856 58 N CB -0.244 38.187 38.487 -0.093 0.000 0.993 58 N HN 0.387 nan 8.380 nan 0.000 0.426 59 L N 0.808 121.966 121.223 -0.109 0.000 2.109 59 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 59 L C 2.208 179.071 176.870 -0.011 0.000 1.086 59 L CA 0.838 55.631 54.840 -0.079 0.000 0.760 59 L CB -0.369 41.699 42.059 0.014 0.000 0.910 59 L HN 0.123 nan 8.230 nan 0.000 0.437 60 E N -0.243 119.971 120.200 0.023 0.000 2.110 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 60 E C 2.310 178.906 176.600 -0.006 0.000 0.988 60 E CA 1.332 57.763 56.400 0.052 0.000 0.804 60 E CB 0.019 29.746 29.700 0.046 0.000 0.745 60 E HN 0.288 nan 8.360 nan 0.000 0.458 61 S N -0.116 115.545 115.700 -0.065 0.000 2.428 61 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 61 S C 1.864 176.369 174.600 -0.159 0.000 1.014 61 S CA 0.754 58.901 58.200 -0.088 0.000 0.957 61 S CB 0.076 63.223 63.200 -0.088 0.000 0.784 61 S HN 0.359 nan 8.310 nan 0.000 0.499 62 A N 0.161 122.793 122.820 -0.314 0.000 1.903 62 A HA 0.213 4.533 4.320 -0.000 0.000 0.213 62 A C 1.450 178.725 177.584 -0.515 0.000 1.185 62 A CA 0.805 52.511 52.037 -0.553 0.000 0.628 62 A CB -0.418 17.977 19.000 -1.008 0.000 0.830 62 A HN 0.550 nan 8.150 nan 0.000 0.446 63 F N -0.578 119.365 119.950 -0.012 0.000 2.678 63 F HA 0.436 4.963 4.527 -0.000 0.000 0.305 63 F C 1.332 177.132 175.800 0.001 0.000 1.090 63 F CA 0.338 58.333 58.000 -0.008 0.000 1.272 63 F CB 0.298 39.293 39.000 -0.008 0.000 1.060 63 F HN 0.401 nan 8.300 nan 0.000 0.576 64 G N 1.338 110.207 108.800 0.115 0.000 2.731 64 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 64 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 64 G C 0.536 175.509 174.900 0.122 0.000 1.395 64 G CA -0.643 44.513 45.100 0.093 0.000 0.870 64 G HN 0.049 nan 8.290 nan 0.000 0.591 65 K N 0.579 121.036 120.400 0.095 0.000 2.057 65 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 65 K C 1.785 178.470 176.600 0.142 0.000 1.049 65 K CA 1.970 58.324 56.287 0.112 0.000 0.931 65 K CB -0.203 32.346 32.500 0.083 0.000 0.714 65 K HN 0.577 nan 8.250 nan 0.000 0.440 66 D N 0.029 120.498 120.400 0.116 0.000 2.348 66 D HA -0.040 4.600 4.640 -0.000 0.000 0.216 66 D C 1.580 177.926 176.300 0.078 0.000 0.970 66 D CA 0.777 54.845 54.000 0.114 0.000 0.889 66 D CB -0.183 40.664 40.800 0.079 0.000 0.912 66 D HN 0.377 nan 8.370 nan 0.000 0.524 67 G N -0.268 108.587 108.800 0.091 0.000 3.042 67 G HA2 0.205 4.165 3.960 -0.000 0.000 0.212 67 G HA3 0.205 4.165 3.960 -0.000 0.000 0.212 67 G C 0.087 174.982 174.900 -0.007 0.000 1.166 67 G CA 0.017 45.143 45.100 0.043 0.000 0.767 67 G HN 0.180 nan 8.290 nan 0.000 0.546 68 V N -0.021 119.942 119.914 0.080 0.000 2.852 68 V HA 0.581 4.701 4.120 -0.000 0.000 0.300 68 V C -1.884 174.396 176.094 0.310 0.000 1.205 68 V CA -1.238 61.130 62.300 0.114 0.000 0.940 68 V CB 1.687 33.645 31.823 0.225 0.000 1.047 68 V HN 0.139 nan 8.190 nan 0.000 0.429 69 W N 6.480 127.822 121.300 0.069 0.000 2.433 69 W HA 0.654 5.314 4.660 -0.000 0.000 0.315 69 W C -0.353 176.238 176.519 0.119 0.000 1.087 69 W CA -1.301 56.088 57.345 0.073 0.000 1.205 69 W CB 1.540 31.027 29.460 0.045 0.000 1.288 69 W HN 0.284 nan 8.180 nan 0.000 0.504 70 I N 3.728 124.472 120.570 0.290 0.000 2.354 70 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 70 I C -0.288 175.895 176.117 0.110 0.000 0.989 70 I CA -1.039 60.405 61.300 0.241 0.000 1.188 70 I CB 1.198 39.324 38.000 0.210 0.000 1.342 70 I HN 0.304 nan 8.210 nan 0.000 0.457 71 Q N 4.752 124.589 119.800 0.061 0.000 2.350 71 Q HA 0.611 4.951 4.340 -0.000 0.000 0.255 71 Q C -0.581 175.384 176.000 -0.057 0.000 0.951 71 Q CA -0.327 55.466 55.803 -0.017 0.000 0.751 71 Q CB 1.804 30.522 28.738 -0.033 0.000 1.296 71 Q HN 0.833 nan 8.270 nan 0.000 0.453 72 G N 1.278 110.071 108.800 -0.011 0.000 2.476 72 G HA2 0.482 4.442 3.960 -0.000 0.000 0.286 72 G HA3 0.482 4.442 3.960 -0.000 0.000 0.286 72 G C -0.829 174.061 174.900 -0.016 0.000 1.177 72 G CA -0.561 44.551 45.100 0.020 0.000 0.870 72 G HN 0.470 nan 8.290 nan 0.000 0.528 73 V N 1.931 121.841 119.914 -0.007 0.000 2.356 73 V HA 0.480 4.599 4.120 -0.000 0.000 0.258 73 V C 1.082 177.250 176.094 0.124 0.000 1.065 73 V CA 0.608 62.910 62.300 0.003 0.000 0.935 73 V CB 0.122 31.901 31.823 -0.072 0.000 1.061 73 V HN 0.957 nan 8.190 nan 0.000 0.484 74 G N 2.804 111.643 108.800 0.064 0.000 3.414 74 G HA2 0.693 4.653 3.960 -0.000 0.000 0.189 74 G HA3 0.693 4.653 3.960 -0.000 0.000 0.189 74 G C 0.720 175.655 174.900 0.059 0.000 1.329 74 G CA 0.363 45.499 45.100 0.060 0.000 0.851 74 G HN 1.183 nan 8.290 nan 0.000 0.671 75 G N 0.067 108.880 108.800 0.021 0.000 2.629 75 G HA2 0.014 3.974 3.960 -0.000 0.000 0.313 75 G HA3 0.014 3.974 3.960 -0.000 0.000 0.313 75 G C 1.609 176.526 174.900 0.028 0.000 1.217 75 G CA 2.199 47.310 45.100 0.019 0.000 0.994 75 G HN 1.770 nan 8.290 nan 0.000 0.549 76 A N -1.092 121.755 122.820 0.044 0.000 2.119 76 A HA 0.358 4.678 4.320 -0.000 0.000 0.217 76 A C 1.225 178.872 177.584 0.104 0.000 1.153 76 A CA 1.722 53.791 52.037 0.052 0.000 0.692 76 A CB -0.192 18.836 19.000 0.047 0.000 0.799 76 A HN 1.541 nan 8.150 nan 0.000 0.458 77 Y N 2.031 122.316 120.300 -0.024 0.000 2.624 77 Y HA 0.252 4.802 4.550 -0.000 0.000 0.354 77 Y C 0.998 176.886 175.900 -0.020 0.000 1.051 77 Y CA -1.140 56.945 58.100 -0.025 0.000 1.377 77 Y CB 0.265 38.702 38.460 -0.038 0.000 1.168 77 Y HN 0.131 nan 8.280 nan 0.000 0.525 78 R N 4.741 125.120 120.500 -0.202 0.000 2.312 78 R HA 0.271 4.611 4.340 -0.000 0.000 0.205 78 R C 0.891 176.939 176.300 -0.419 0.000 0.904 78 R CA 0.500 56.446 56.100 -0.257 0.000 1.052 78 R CB -0.235 29.998 30.300 -0.113 0.000 1.014 78 R HN 0.801 nan 8.270 nan 0.000 0.503 79 A N 1.590 123.993 122.820 -0.696 0.000 2.739 79 A HA -0.167 4.152 4.320 -0.000 0.000 0.296 79 A C 0.176 177.648 177.584 -0.187 0.000 1.488 79 A CA 0.975 52.672 52.037 -0.566 0.000 0.746 79 A CB -2.267 16.342 19.000 -0.652 0.000 1.047 79 A HN 0.278 nan 8.150 nan 0.000 0.477 80 T N 0.744 115.234 114.554 -0.106 0.000 2.899 80 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 80 T C 1.579 176.266 174.700 -0.022 0.000 1.033 80 T CA -0.039 62.030 62.100 -0.051 0.000 1.084 80 T CB 0.709 69.559 68.868 -0.030 0.000 0.979 80 T HN 0.349 nan 8.240 nan 0.000 0.532 81 L N 2.545 123.756 121.223 -0.019 0.000 2.046 81 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 81 L C 2.688 179.555 176.870 -0.005 0.000 1.077 81 L CA 1.899 56.733 54.840 -0.011 0.000 0.747 81 L CB -1.766 40.285 42.059 -0.012 0.000 0.896 81 L HN 0.958 nan 8.230 nan 0.000 0.432 82 G N -0.878 107.920 108.800 -0.004 0.000 2.469 82 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 82 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 82 G C 1.245 176.149 174.900 0.007 0.000 1.150 82 G CA 0.945 46.045 45.100 -0.000 0.000 0.763 82 G HN 0.361 nan 8.290 nan 0.000 0.561 83 D N 0.633 121.042 120.400 0.015 0.000 2.351 83 D HA -0.057 4.583 4.640 -0.000 0.000 0.216 83 D C 2.108 178.425 176.300 0.030 0.000 0.968 83 D CA 0.484 54.501 54.000 0.029 0.000 0.899 83 D CB -0.354 40.479 40.800 0.054 0.000 0.907 83 D HN 0.354 nan 8.370 nan 0.000 0.514 84 N N 0.267 118.980 118.700 0.021 0.000 2.443 84 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 84 N C 1.411 176.923 175.510 0.004 0.000 1.037 84 N CA 0.969 54.027 53.050 0.014 0.000 0.896 84 N CB 0.028 38.515 38.487 -0.000 0.000 0.959 84 N HN 0.105 nan 8.380 nan 0.000 0.442 85 A N 0.108 122.929 122.820 0.002 0.000 2.275 85 A HA 0.209 4.528 4.320 -0.000 0.000 0.212 85 A C 0.558 178.142 177.584 0.001 0.000 1.201 85 A CA -0.163 51.873 52.037 -0.002 0.000 0.843 85 A CB -0.113 18.885 19.000 -0.004 0.000 0.873 85 A HN 0.109 nan 8.150 nan 0.000 0.492 86 L N -0.471 120.756 121.223 0.006 0.000 2.473 86 L HA 0.131 4.471 4.340 -0.000 0.000 0.268 86 L C -1.144 175.728 176.870 0.004 0.000 1.215 86 L CA -1.642 53.202 54.840 0.007 0.000 0.823 86 L CB 0.019 42.086 42.059 0.013 0.000 1.099 86 L HN 0.037 nan 8.230 nan 0.000 0.483 87 P HA -0.204 nan 4.420 nan 0.000 0.216 87 P C 0.972 178.273 177.300 0.002 0.000 1.167 87 P CA 1.730 64.831 63.100 0.001 0.000 0.914 87 P CB 0.087 31.788 31.700 0.002 0.000 0.793 88 R N -2.293 118.211 120.500 0.006 0.000 2.310 88 R HA 0.291 4.631 4.340 -0.000 0.000 0.202 88 R C 1.307 177.615 176.300 0.014 0.000 0.933 88 R CA 0.722 56.827 56.100 0.009 0.000 1.054 88 R CB -0.232 30.073 30.300 0.009 0.000 0.985 88 R HN 0.270 nan 8.270 nan 0.000 0.489 89 G N 0.406 109.213 108.800 0.012 0.000 2.179 89 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 89 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 89 G C 0.193 175.110 174.900 0.029 0.000 0.990 89 G CA 0.255 45.366 45.100 0.019 0.000 0.646 89 G HN 0.399 nan 8.290 nan 0.000 0.517 90 T N -0.857 113.712 114.554 0.026 0.000 2.722 90 T HA 0.594 4.944 4.350 -0.000 0.000 0.314 90 T C 0.081 174.802 174.700 0.035 0.000 1.675 90 T CA 1.008 63.133 62.100 0.042 0.000 1.003 90 T CB 0.827 69.702 68.868 0.011 0.000 1.602 90 T HN 1.537 nan 8.240 nan 0.000 0.496 91 S N 0.926 116.658 115.700 0.054 0.000 2.617 91 S HA 0.382 4.852 4.470 -0.000 0.000 0.269 91 S C 1.768 176.383 174.600 0.025 0.000 1.292 91 S CA 0.388 58.613 58.200 0.042 0.000 1.010 91 S CB 1.271 64.505 63.200 0.057 0.000 0.944 91 S HN 1.068 nan 8.310 nan 0.000 0.536 92 S N 2.149 117.861 115.700 0.019 0.000 2.370 92 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 92 S C 2.018 176.627 174.600 0.015 0.000 1.033 92 S CA 1.246 59.453 58.200 0.012 0.000 1.011 92 S CB -1.217 61.990 63.200 0.012 0.000 0.852 92 S HN 1.105 nan 8.310 nan 0.000 0.457 93 A N 1.370 124.206 122.820 0.025 0.000 1.930 93 A HA 0.326 4.646 4.320 -0.000 0.000 0.217 93 A C 2.519 180.125 177.584 0.036 0.000 1.175 93 A CA 1.697 53.751 52.037 0.030 0.000 0.627 93 A CB -1.381 17.640 19.000 0.035 0.000 0.815 93 A HN 0.909 nan 8.150 nan 0.000 0.443 94 A N -0.185 122.666 122.820 0.051 0.000 1.930 94 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 94 A C 2.049 179.595 177.584 -0.063 0.000 1.175 94 A CA 1.424 53.479 52.037 0.030 0.000 0.627 94 A CB -0.529 18.504 19.000 0.054 0.000 0.815 94 A HN 0.477 nan 8.150 nan 0.000 0.443 95 I N -0.171 120.372 120.570 -0.045 0.000 2.394 95 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 95 I C 2.635 178.743 176.117 -0.015 0.000 1.136 95 I CA 1.549 62.821 61.300 -0.046 0.000 1.425 95 I CB -0.205 37.779 38.000 -0.028 0.000 1.079 95 I HN 0.475 nan 8.210 nan 0.000 0.425 96 R N 0.964 121.463 120.500 -0.003 0.000 2.148 96 R HA -0.181 4.159 4.340 -0.000 0.000 0.223 96 R C 1.959 178.264 176.300 0.008 0.000 1.088 96 R CA 1.456 57.561 56.100 0.009 0.000 0.985 96 R CB -0.312 29.995 30.300 0.011 0.000 0.880 96 R HN 0.210 nan 8.270 nan 0.000 0.451 97 E N 1.123 121.323 120.200 -0.000 0.000 2.072 97 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 97 E C 2.017 178.596 176.600 -0.034 0.000 0.985 97 E CA 1.666 58.062 56.400 -0.007 0.000 0.801 97 E CB -0.139 29.567 29.700 0.011 0.000 0.750 97 E HN 0.405 nan 8.360 nan 0.000 0.452 98 M N -0.450 119.114 119.600 -0.060 0.000 2.200 98 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 98 M C 1.850 178.174 176.300 0.041 0.000 1.066 98 M CA 1.002 56.242 55.300 -0.101 0.000 1.127 98 M CB 0.003 32.537 32.600 -0.110 0.000 1.379 98 M HN 0.195 nan 8.290 nan 0.000 0.420 99 L N -0.511 120.778 121.223 0.111 0.000 1.990 99 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 99 L C 2.542 179.488 176.870 0.127 0.000 1.072 99 L CA 1.665 56.604 54.840 0.165 0.000 0.755 99 L CB -1.456 40.650 42.059 0.078 0.000 0.889 99 L HN 0.478 nan 8.230 nan 0.000 0.432 100 G N -0.230 108.604 108.800 0.057 0.000 2.442 100 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 100 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 100 G C 1.608 176.528 174.900 0.034 0.000 1.141 100 G CA 0.708 45.833 45.100 0.041 0.000 0.763 100 G HN 0.250 nan 8.290 nan 0.000 0.554 101 L N -0.892 120.320 121.223 -0.018 0.000 2.056 101 L HA 0.038 4.377 4.340 -0.000 0.000 0.207 101 L C 2.670 179.527 176.870 -0.022 0.000 1.078 101 L CA 0.673 55.472 54.840 -0.067 0.000 0.749 101 L CB -0.471 41.476 42.059 -0.187 0.000 0.901 101 L HN 0.089 nan 8.230 nan 0.000 0.433 102 F N 0.480 120.427 119.950 -0.006 0.000 2.161 102 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 102 F C 2.741 178.546 175.800 0.009 0.000 1.089 102 F CA 1.367 59.365 58.000 -0.002 0.000 1.282 102 F CB -0.664 38.322 39.000 -0.023 0.000 1.010 102 F HN 0.110 nan 8.300 nan 0.000 0.485 103 Q N -0.444 119.467 119.800 0.186 0.000 2.084 103 Q HA -0.285 4.055 4.340 -0.000 0.000 0.202 103 Q C 2.279 178.331 176.000 0.086 0.000 0.978 103 Q CA 1.863 57.730 55.803 0.108 0.000 0.844 103 Q CB -0.371 28.413 28.738 0.078 0.000 0.898 103 Q HN 0.526 nan 8.270 nan 0.000 0.426 104 Q N 0.141 119.987 119.800 0.077 0.000 2.123 104 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 104 Q C 2.006 178.065 176.000 0.098 0.000 0.966 104 Q CA 1.156 57.003 55.803 0.074 0.000 0.845 104 Q CB -0.150 28.623 28.738 0.058 0.000 0.907 104 Q HN 0.352 nan 8.270 nan 0.000 0.439 105 A N 1.133 124.020 122.820 0.111 0.000 1.917 105 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 105 A C 1.875 179.515 177.584 0.093 0.000 1.182 105 A CA 1.906 54.018 52.037 0.125 0.000 0.633 105 A CB -1.086 17.996 19.000 0.138 0.000 0.819 105 A HN 0.612 nan 8.150 nan 0.000 0.448 106 N N -0.753 118.002 118.700 0.091 0.000 2.084 106 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 106 N C 1.658 177.195 175.510 0.045 0.000 1.030 106 N CA 2.571 55.659 53.050 0.064 0.000 0.849 106 N CB -0.401 38.124 38.487 0.064 0.000 1.012 106 N HN 0.409 nan 8.380 nan 0.000 0.423 107 T N -0.389 114.197 114.554 0.052 0.000 2.814 107 T HA -0.004 4.346 4.350 -0.000 0.000 0.254 107 T C 1.766 176.495 174.700 0.047 0.000 1.037 107 T CA 0.812 62.938 62.100 0.043 0.000 1.143 107 T CB -0.185 68.710 68.868 0.044 0.000 0.866 107 T HN 0.256 nan 8.240 nan 0.000 0.431 108 K N 0.199 120.641 120.400 0.070 0.000 2.155 108 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 108 K C -0.126 176.505 176.600 0.052 0.000 1.052 108 K CA 0.795 57.134 56.287 0.086 0.000 0.948 108 K CB 0.069 32.663 32.500 0.158 0.000 0.728 108 K HN 0.291 nan 8.250 nan 0.000 0.448 109 c N 2.001 120.612 118.600 0.019 0.000 3.328 109 c HA 0.296 4.866 4.570 -0.000 0.000 0.230 109 c C -1.788 172.277 174.090 -0.041 0.000 1.232 109 c CA -1.253 55.044 56.329 -0.053 0.000 1.431 109 c CB 1.124 43.542 42.510 -0.153 0.000 1.818 109 c HN 0.343 nan 8.230 nan 0.000 0.484 110 P HA -0.058 nan 4.420 nan 0.000 0.230 110 P C 0.468 177.752 177.300 -0.028 0.000 1.158 110 P CA 1.500 64.591 63.100 -0.015 0.000 0.769 110 P CB 0.439 32.134 31.700 -0.009 0.000 0.807 111 D N -0.673 119.697 120.400 -0.050 0.000 2.462 111 D HA 0.281 4.920 4.640 -0.000 0.000 0.221 111 D C 0.353 176.607 176.300 -0.076 0.000 1.173 111 D CA -0.084 53.883 54.000 -0.055 0.000 0.831 111 D CB 0.833 41.599 40.800 -0.057 0.000 1.001 111 D HN 0.086 nan 8.370 nan 0.000 0.499 112 A N -0.103 122.666 122.820 -0.084 0.000 2.294 112 A HA 0.589 4.909 4.320 -0.000 0.000 0.330 112 A C 0.316 177.864 177.584 -0.061 0.000 1.133 112 A CA -0.352 51.621 52.037 -0.107 0.000 0.836 112 A CB 0.946 19.852 19.000 -0.158 0.000 1.190 112 A HN -0.034 nan 8.150 nan 0.000 0.492 113 T N 2.371 116.875 114.554 -0.084 0.000 2.851 113 T HA 0.435 4.785 4.350 -0.000 0.000 0.298 113 T C 0.094 174.797 174.700 0.005 0.000 0.977 113 T CA 0.170 62.243 62.100 -0.044 0.000 1.126 113 T CB -0.067 68.754 68.868 -0.079 0.000 0.916 113 T HN 0.390 nan 8.240 nan 0.000 0.529 114 L N 4.509 125.774 121.223 0.070 0.000 2.357 114 L HA 0.674 5.014 4.340 -0.000 0.000 0.273 114 L C 0.207 177.194 176.870 0.195 0.000 1.080 114 L CA -0.929 54.004 54.840 0.155 0.000 0.803 114 L CB 0.719 42.905 42.059 0.213 0.000 1.174 114 L HN 0.599 nan 8.230 nan 0.000 0.443 115 I N -0.354 120.386 120.570 0.285 0.000 2.934 115 I HA 0.984 5.154 4.170 -0.000 0.000 0.306 115 I C -0.619 175.795 176.117 0.494 0.000 1.110 115 I CA -0.796 60.727 61.300 0.371 0.000 1.019 115 I CB 2.198 40.409 38.000 0.352 0.000 1.227 115 I HN 0.620 nan 8.210 nan 0.000 0.434 116 A N 1.823 124.936 122.820 0.488 0.000 2.594 116 A HA 1.026 5.346 4.320 -0.000 0.000 0.291 116 A C -0.615 177.217 177.584 0.413 0.000 1.105 116 A CA -0.301 51.937 52.037 0.334 0.000 0.694 116 A CB 1.715 20.914 19.000 0.333 0.000 1.291 116 A HN 1.359 nan 8.150 nan 0.000 0.410 117 G N -1.540 107.386 108.800 0.209 0.000 2.601 117 G HA2 0.810 4.770 3.960 -0.000 0.000 0.291 117 G HA3 0.810 4.770 3.960 -0.000 0.000 0.291 117 G C -0.582 174.329 174.900 0.018 0.000 1.456 117 G CA 0.229 45.555 45.100 0.377 0.000 0.804 117 G HN 2.040 nan 8.290 nan 0.000 0.499 118 G N -1.445 107.404 108.800 0.081 0.000 2.556 118 G HA2 0.579 4.539 3.960 -0.000 0.000 0.294 118 G HA3 0.579 4.539 3.960 -0.000 0.000 0.294 118 G C -2.389 172.639 174.900 0.214 0.000 1.516 118 G CA -0.592 44.349 45.100 -0.264 0.000 0.824 118 G HN 1.342 nan 8.290 nan 0.000 0.535 119 Y N 1.957 122.289 120.300 0.053 0.000 2.350 119 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 119 Y C 0.873 176.877 175.900 0.174 0.000 0.961 119 Y CA 0.148 58.367 58.100 0.198 0.000 1.100 119 Y CB 1.632 40.213 38.460 0.201 0.000 1.179 119 Y HN 1.514 nan 8.280 nan 0.000 0.454 120 S N 2.850 118.559 115.700 0.016 0.000 4.139 120 S HA -0.434 4.036 4.470 -0.000 0.000 0.603 120 S C 1.685 176.306 174.600 0.034 0.000 1.897 120 S CA 2.144 60.328 58.200 -0.025 0.000 4.241 120 S CB -1.515 61.458 63.200 -0.379 0.000 0.221 120 S HN 0.989 nan 8.310 nan 0.000 0.488 121 Q N 0.969 120.771 119.800 0.004 0.000 2.234 121 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 121 Q C 2.086 178.113 176.000 0.046 0.000 0.980 121 Q CA 1.906 57.748 55.803 0.065 0.000 0.869 121 Q CB -0.982 27.831 28.738 0.125 0.000 0.912 121 Q HN 0.766 nan 8.270 nan 0.000 0.436 122 G N -0.177 108.643 108.800 0.034 0.000 2.448 122 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 122 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 122 G C 1.361 176.191 174.900 -0.116 0.000 1.135 122 G CA 0.647 45.693 45.100 -0.091 0.000 0.784 122 G HN 0.461 nan 8.290 nan 0.000 0.543 123 A N 1.326 124.145 122.820 -0.002 0.000 1.873 123 A HA 0.331 4.651 4.320 -0.000 0.000 0.215 123 A C 2.820 180.421 177.584 0.029 0.000 1.186 123 A CA 2.058 54.098 52.037 0.006 0.000 0.616 123 A CB -0.837 18.244 19.000 0.134 0.000 0.823 123 A HN 0.698 nan 8.150 nan 0.000 0.442 124 A N -0.487 122.409 122.820 0.126 0.000 1.908 124 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 124 A C 2.147 179.739 177.584 0.013 0.000 1.181 124 A CA 1.858 53.975 52.037 0.132 0.000 0.627 124 A CB -0.629 18.427 19.000 0.093 0.000 0.818 124 A HN 0.677 nan 8.150 nan 0.000 0.445 125 L N -0.393 120.777 121.223 -0.088 0.000 2.056 125 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 125 L C 2.687 179.473 176.870 -0.140 0.000 1.078 125 L CA 2.105 56.833 54.840 -0.186 0.000 0.749 125 L CB -0.882 40.912 42.059 -0.441 0.000 0.901 125 L HN 0.343 nan 8.230 nan 0.000 0.433 126 A N -0.334 122.402 122.820 -0.140 0.000 1.883 126 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 126 A C 2.470 180.002 177.584 -0.086 0.000 1.186 126 A CA 2.099 54.082 52.037 -0.091 0.000 0.624 126 A CB -1.286 17.645 19.000 -0.114 0.000 0.822 126 A HN 0.578 nan 8.150 nan 0.000 0.444 127 A N -0.196 122.566 122.820 -0.096 0.000 1.865 127 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 127 A C 2.548 180.111 177.584 -0.035 0.000 1.191 127 A CA 2.458 54.455 52.037 -0.067 0.000 0.623 127 A CB -1.145 17.886 19.000 0.052 0.000 0.826 127 A HN 1.136 nan 8.150 nan 0.000 0.444 128 A N -0.711 122.100 122.820 -0.014 0.000 1.902 128 A HA -0.045 4.274 4.320 -0.000 0.000 0.217 128 A C 2.449 180.015 177.584 -0.030 0.000 1.181 128 A CA 2.061 54.090 52.037 -0.012 0.000 0.623 128 A CB -0.872 18.122 19.000 -0.010 0.000 0.818 128 A HN 0.468 nan 8.150 nan 0.000 0.443 129 S N -0.042 115.641 115.700 -0.029 0.000 2.356 129 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 129 S C 1.784 176.332 174.600 -0.087 0.000 1.032 129 S CA 1.572 59.773 58.200 0.001 0.000 1.005 129 S CB -0.478 62.790 63.200 0.114 0.000 0.867 129 S HN 0.550 nan 8.310 nan 0.000 0.449 130 I N 1.517 121.985 120.570 -0.170 0.000 2.439 130 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 130 I C 2.676 178.677 176.117 -0.193 0.000 1.139 130 I CA 1.069 62.169 61.300 -0.334 0.000 1.438 130 I CB -0.348 37.372 38.000 -0.467 0.000 1.085 130 I HN 0.392 nan 8.210 nan 0.000 0.427 131 E N 1.195 121.333 120.200 -0.103 0.000 2.268 131 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 131 E C 1.065 177.640 176.600 -0.043 0.000 0.995 131 E CA 1.379 57.752 56.400 -0.045 0.000 0.836 131 E CB 0.103 29.797 29.700 -0.011 0.000 0.763 131 E HN 0.420 nan 8.360 nan 0.000 0.491 132 D N 0.257 120.624 120.400 -0.055 0.000 2.327 132 D HA 0.112 4.752 4.640 -0.000 0.000 0.205 132 D C 0.563 176.834 176.300 -0.048 0.000 0.989 132 D CA -0.018 53.960 54.000 -0.037 0.000 0.873 132 D CB 0.193 40.979 40.800 -0.023 0.000 0.955 132 D HN 0.145 nan 8.370 nan 0.000 0.515 133 L N 1.565 122.733 121.223 -0.090 0.000 2.485 133 L HA -0.013 4.327 4.340 -0.000 0.000 0.275 133 L C 0.638 177.465 176.870 -0.072 0.000 1.207 133 L CA 0.091 54.864 54.840 -0.111 0.000 0.855 133 L CB 0.593 42.503 42.059 -0.249 0.000 1.114 133 L HN 0.095 nan 8.230 nan 0.000 0.485 134 D N 2.001 122.372 120.400 -0.048 0.000 2.488 134 D HA -0.093 4.547 4.640 -0.000 0.000 0.238 134 D C 1.140 177.418 176.300 -0.037 0.000 1.138 134 D CA 0.430 54.412 54.000 -0.031 0.000 0.873 134 D CB 1.275 42.066 40.800 -0.015 0.000 1.183 134 D HN 0.693 nan 8.370 nan 0.000 0.458 135 S N 3.319 119.006 115.700 -0.022 0.000 2.402 135 S HA -0.229 4.240 4.470 -0.000 0.000 0.233 135 S C 1.989 176.582 174.600 -0.012 0.000 1.030 135 S CA 1.110 59.301 58.200 -0.014 0.000 1.003 135 S CB -0.319 62.877 63.200 -0.006 0.000 0.813 135 S HN 0.590 nan 8.310 nan 0.000 0.477 136 A N 1.898 124.710 122.820 -0.012 0.000 1.898 136 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 136 A C 2.249 179.827 177.584 -0.009 0.000 1.181 136 A CA 1.379 53.412 52.037 -0.008 0.000 0.620 136 A CB -0.721 18.276 19.000 -0.004 0.000 0.819 136 A HN 0.579 nan 8.150 nan 0.000 0.442 137 I N -1.236 119.322 120.570 -0.020 0.000 2.286 137 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 137 I C 2.676 178.757 176.117 -0.061 0.000 1.104 137 I CA 1.374 62.659 61.300 -0.025 0.000 1.397 137 I CB -0.333 37.654 38.000 -0.022 0.000 1.072 137 I HN 0.338 nan 8.210 nan 0.000 0.417 138 R N 1.140 121.585 120.500 -0.091 0.000 2.105 138 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 138 R C 1.770 178.087 176.300 0.029 0.000 1.135 138 R CA 1.982 58.028 56.100 -0.089 0.000 0.967 138 R CB -0.233 30.027 30.300 -0.066 0.000 0.861 138 R HN 0.286 nan 8.270 nan 0.000 0.442 139 D N 0.517 120.932 120.400 0.025 0.000 2.190 139 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 139 D C 1.390 177.712 176.300 0.035 0.000 0.992 139 D CA 1.356 55.374 54.000 0.030 0.000 0.854 139 D CB -0.030 40.775 40.800 0.007 0.000 0.936 139 D HN 0.318 nan 8.370 nan 0.000 0.462 140 K N -0.155 120.262 120.400 0.028 0.000 2.486 140 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 140 K C 0.397 177.038 176.600 0.067 0.000 1.033 140 K CA 0.127 56.435 56.287 0.035 0.000 1.004 140 K CB 0.295 32.813 32.500 0.031 0.000 0.798 140 K HN 0.191 nan 8.250 nan 0.000 0.495 141 I N 1.260 121.888 120.570 0.095 0.000 2.294 141 I HA 0.032 4.202 4.170 -0.000 0.000 0.295 141 I C 1.223 177.478 176.117 0.229 0.000 1.098 141 I CA -0.390 61.003 61.300 0.155 0.000 1.277 141 I CB 1.312 39.352 38.000 0.068 0.000 1.434 141 I HN 0.031 nan 8.210 nan 0.000 0.498 142 A N 5.116 128.027 122.820 0.151 0.000 1.933 142 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 142 A C 1.212 178.860 177.584 0.105 0.000 1.175 142 A CA 1.334 53.423 52.037 0.087 0.000 0.628 142 A CB -0.237 18.779 19.000 0.026 0.000 0.814 142 A HN 0.753 nan 8.150 nan 0.000 0.444 143 G N -2.956 105.973 108.800 0.214 0.000 2.742 143 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 143 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 143 G C -1.254 173.895 174.900 0.415 0.000 1.436 143 G CA -0.076 45.186 45.100 0.271 0.000 0.928 143 G HN 0.068 nan 8.290 nan 0.000 0.520 144 T N 0.444 115.308 114.554 0.515 0.000 2.991 144 T HA 0.582 4.932 4.350 -0.000 0.000 0.303 144 T C -0.265 174.587 174.700 0.252 0.000 1.015 144 T CA -0.446 61.855 62.100 0.334 0.000 1.007 144 T CB 1.505 70.462 68.868 0.149 0.000 1.034 144 T HN 1.306 nan 8.240 nan 0.000 0.446 145 V N 2.434 122.476 119.914 0.214 0.000 2.513 145 V HA 0.794 4.914 4.120 -0.000 0.000 0.299 145 V C -0.767 175.252 176.094 -0.125 0.000 1.035 145 V CA -0.922 61.391 62.300 0.022 0.000 0.889 145 V CB 1.311 33.172 31.823 0.064 0.000 0.988 145 V HN 0.760 nan 8.190 nan 0.000 0.440 146 L N 4.813 125.869 121.223 -0.278 0.000 2.365 146 L HA 0.694 5.034 4.340 -0.000 0.000 0.273 146 L C -1.247 175.454 176.870 -0.282 0.000 1.000 146 L CA -0.245 54.450 54.840 -0.241 0.000 0.819 146 L CB 2.079 43.904 42.059 -0.390 0.000 1.284 146 L HN 0.613 nan 8.230 nan 0.000 0.418 147 F N 0.115 120.085 119.950 0.034 0.000 2.518 147 F HA 0.527 5.054 4.527 -0.000 0.000 0.323 147 F C 0.893 176.614 175.800 -0.132 0.000 1.129 147 F CA -0.886 56.958 58.000 -0.260 0.000 0.920 147 F CB 2.001 40.710 39.000 -0.484 0.000 1.160 147 F HN 0.641 nan 8.300 nan 0.000 0.440 148 G N 1.958 110.721 108.800 -0.061 0.000 2.350 148 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.298 148 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.298 148 G C -0.668 174.515 174.900 0.471 0.000 1.037 148 G CA -0.410 44.947 45.100 0.429 0.000 1.074 148 G HN 0.692 nan 8.290 nan 0.000 0.511 149 Y N 1.931 122.339 120.300 0.179 0.000 2.531 149 Y HA 0.383 4.933 4.550 0.000 0.000 0.347 149 Y C 1.848 177.806 175.900 0.097 0.000 1.024 149 Y CA -0.210 57.958 58.100 0.113 0.000 1.306 149 Y CB 0.345 38.840 38.460 0.058 0.000 1.149 149 Y HN 0.389 nan 8.280 nan 0.000 0.527 150 T N 1.139 115.780 114.554 0.145 0.000 3.055 150 T HA 0.007 4.357 4.350 -0.000 0.000 0.265 150 T C 0.937 175.540 174.700 -0.161 0.000 1.111 150 T CA 0.713 62.812 62.100 -0.000 0.000 1.118 150 T CB 0.094 68.978 68.868 0.027 0.000 0.909 150 T HN 0.316 nan 8.240 nan 0.000 0.501 151 K N 1.305 121.458 120.400 -0.412 0.000 2.455 151 K HA 0.298 4.618 4.320 -0.000 0.000 0.206 151 K C 1.513 177.580 176.600 -0.889 0.000 1.027 151 K CA -0.282 55.703 56.287 -0.503 0.000 1.113 151 K CB -0.399 31.938 32.500 -0.271 0.000 0.850 151 K HN 0.462 nan 8.250 nan 0.000 0.503 152 N N 1.094 119.159 118.700 -1.058 0.000 2.021 152 N HA -0.232 4.508 4.740 -0.000 0.000 0.198 152 N C 1.567 176.908 175.510 -0.281 0.000 1.041 152 N CA 1.519 54.179 53.050 -0.650 0.000 0.862 152 N CB 0.142 38.510 38.487 -0.197 0.000 1.048 152 N HN 0.133 nan 8.380 nan 0.000 0.427 153 L N 1.445 122.550 121.223 -0.197 0.000 2.044 153 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 153 L C 2.340 179.153 176.870 -0.095 0.000 1.075 153 L CA 1.506 56.284 54.840 -0.103 0.000 0.747 153 L CB -0.781 41.236 42.059 -0.070 0.000 0.903 153 L HN 0.150 nan 8.230 nan 0.000 0.435 154 Q N 0.048 119.775 119.800 -0.121 0.000 2.135 154 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 154 Q C 1.248 177.209 176.000 -0.065 0.000 0.981 154 Q CA 1.733 57.485 55.803 -0.084 0.000 0.856 154 Q CB -0.330 28.355 28.738 -0.089 0.000 0.902 154 Q HN 0.448 nan 8.270 nan 0.000 0.425 155 N N 0.020 118.663 118.700 -0.096 0.000 2.251 155 N HA 0.111 4.851 4.740 -0.000 0.000 0.217 155 N C -0.781 174.737 175.510 0.013 0.000 1.124 155 N CA -0.010 53.031 53.050 -0.015 0.000 0.843 155 N CB 0.645 39.161 38.487 0.048 0.000 1.024 155 N HN 0.116 nan 8.380 nan 0.000 0.501 156 R N -0.373 120.118 120.500 -0.015 0.000 3.627 156 R HA -0.196 4.144 4.340 -0.000 0.000 0.281 156 R C 0.710 177.034 176.300 0.040 0.000 1.140 156 R CA 0.749 56.853 56.100 0.007 0.000 0.761 156 R CB -2.545 27.764 30.300 0.014 0.000 1.181 156 R HN 0.406 nan 8.270 nan 0.000 0.472 157 G N -0.032 108.812 108.800 0.073 0.000 2.179 157 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.257 157 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.257 157 G C 0.174 175.178 174.900 0.173 0.000 1.010 157 G CA 0.908 46.101 45.100 0.154 0.000 0.736 157 G HN 0.497 nan 8.290 nan 0.000 0.513 158 R N -1.195 119.421 120.500 0.194 0.000 2.892 158 R HA 0.735 5.075 4.340 -0.000 0.000 0.265 158 R C 0.057 176.490 176.300 0.223 0.000 1.025 158 R CA -1.069 55.127 56.100 0.159 0.000 0.982 158 R CB 1.372 31.732 30.300 0.101 0.000 1.185 158 R HN 0.188 nan 8.270 nan 0.000 0.484 159 I N 2.831 123.492 120.570 0.151 0.000 2.321 159 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 159 I C -2.105 174.089 176.117 0.129 0.000 0.998 159 I CA -2.513 58.863 61.300 0.127 0.000 1.227 159 I CB 1.647 39.690 38.000 0.072 0.000 1.368 159 I HN 0.188 nan 8.210 nan 0.000 0.466 160 P HA 0.010 nan 4.420 nan 0.000 0.260 160 P C -0.211 177.132 177.300 0.072 0.000 1.185 160 P CA 0.521 63.663 63.100 0.071 0.000 0.763 160 P CB 0.184 31.914 31.700 0.050 0.000 0.776 161 N N -0.365 118.377 118.700 0.070 0.000 2.925 161 N HA -0.236 4.504 4.740 -0.000 0.000 0.244 161 N C -0.740 174.846 175.510 0.127 0.000 1.000 161 N CA 1.008 54.099 53.050 0.068 0.000 0.895 161 N CB -1.976 36.536 38.487 0.042 0.000 1.119 161 N HN 0.492 nan 8.380 nan 0.000 0.569 162 Y N 1.225 121.513 120.300 -0.020 0.000 2.373 162 Y HA 0.436 4.985 4.550 -0.001 0.000 0.336 162 Y C -2.281 173.616 175.900 -0.006 0.000 0.979 162 Y CA -2.187 55.900 58.100 -0.021 0.000 1.080 162 Y CB 1.613 40.054 38.460 -0.031 0.000 1.190 162 Y HN -0.143 nan 8.280 nan 0.000 0.446 163 P HA 0.058 nan 4.420 nan 0.000 0.263 163 P C 0.154 177.329 177.300 -0.210 0.000 1.195 163 P CA 0.532 63.471 63.100 -0.267 0.000 0.762 163 P CB 1.130 32.639 31.700 -0.318 0.000 0.799 164 A N 4.333 127.106 122.820 -0.079 0.000 2.042 164 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 164 A C 1.547 179.120 177.584 -0.018 0.000 1.167 164 A CA 2.134 54.152 52.037 -0.032 0.000 0.649 164 A CB -0.956 18.033 19.000 -0.018 0.000 0.809 164 A HN 0.617 nan 8.150 nan 0.000 0.457 165 D N -1.055 119.321 120.400 -0.039 0.000 2.340 165 D HA -0.021 4.618 4.640 -0.000 0.000 0.220 165 D C 1.227 177.577 176.300 0.084 0.000 1.039 165 D CA 0.393 54.407 54.000 0.024 0.000 0.866 165 D CB -0.344 40.449 40.800 -0.011 0.000 0.913 165 D HN 0.540 nan 8.370 nan 0.000 0.523 166 R N -0.474 120.021 120.500 -0.008 0.000 2.468 166 R HA 0.274 4.614 4.340 -0.000 0.000 0.280 166 R C -0.141 176.382 176.300 0.372 0.000 0.963 166 R CA -0.143 56.021 56.100 0.106 0.000 1.083 166 R CB 0.685 30.909 30.300 -0.126 0.000 1.200 166 R HN -0.065 nan 8.270 nan 0.000 0.541 167 T N 0.923 115.630 114.554 0.255 0.000 2.823 167 T HA 0.353 4.702 4.350 -0.000 0.000 0.279 167 T C -0.729 173.867 174.700 -0.174 0.000 0.998 167 T CA -0.617 61.580 62.100 0.161 0.000 0.994 167 T CB 1.911 70.845 68.868 0.109 0.000 0.960 167 T HN -0.040 nan 8.240 nan 0.000 0.448 168 K N 2.801 122.943 120.400 -0.430 0.000 2.640 168 K HA 0.538 4.858 4.320 -0.000 0.000 0.245 168 K C -1.403 174.810 176.600 -0.646 0.000 0.962 168 K CA -0.545 55.243 56.287 -0.832 0.000 0.896 168 K CB 0.860 32.410 32.500 -1.584 0.000 1.147 168 K HN 0.373 nan 8.250 nan 0.000 0.445 169 V N 5.046 124.646 119.914 -0.524 0.000 2.439 169 V HA 0.444 4.563 4.120 -0.000 0.000 0.282 169 V C -0.561 175.242 176.094 -0.484 0.000 1.039 169 V CA -0.502 61.589 62.300 -0.349 0.000 0.913 169 V CB 0.645 32.408 31.823 -0.099 0.000 0.983 169 V HN 0.564 nan 8.190 nan 0.000 0.460 170 F N 3.111 122.918 119.950 -0.238 0.000 2.361 170 F HA 0.494 5.021 4.527 0.000 0.000 0.364 170 F C 0.245 176.050 175.800 0.008 0.000 1.117 170 F CA -0.327 57.606 58.000 -0.112 0.000 1.071 170 F CB 1.222 40.138 39.000 -0.140 0.000 1.188 170 F HN 0.376 nan 8.300 nan 0.000 0.464 171 c N 4.354 123.124 118.600 0.284 0.000 2.547 171 c HA 0.310 4.880 4.570 -0.000 0.000 0.327 171 c C 0.129 174.424 174.090 0.341 0.000 1.076 171 c CA -1.311 55.223 56.329 0.341 0.000 1.390 171 c CB 0.297 42.938 42.510 0.218 0.000 1.918 171 c HN 0.777 nan 8.230 nan 0.000 0.438 172 K N 1.685 122.357 120.400 0.454 0.000 2.237 172 K HA 0.331 4.650 4.320 -0.000 0.000 0.270 172 K C 0.470 177.171 176.600 0.170 0.000 1.015 172 K CA 0.104 56.551 56.287 0.266 0.000 0.949 172 K CB 0.718 33.295 32.500 0.128 0.000 0.976 172 K HN 0.603 nan 8.250 nan 0.000 0.472 173 T N 1.312 115.935 114.554 0.116 0.000 2.928 173 T HA 0.126 4.476 4.350 -0.000 0.000 0.305 173 T C 1.091 175.836 174.700 0.075 0.000 1.035 173 T CA 1.038 63.188 62.100 0.085 0.000 1.145 173 T CB 0.616 69.520 68.868 0.061 0.000 0.963 173 T HN 0.861 nan 8.240 nan 0.000 0.545 174 G N 2.791 111.634 108.800 0.071 0.000 2.184 174 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 174 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 174 G C 0.059 175.011 174.900 0.086 0.000 0.975 174 G CA 0.147 45.285 45.100 0.062 0.000 0.642 174 G HN 0.843 nan 8.290 nan 0.000 0.536 175 D N 0.933 121.411 120.400 0.131 0.000 2.348 175 D HA 0.318 4.957 4.640 -0.000 0.000 0.259 175 D C 1.940 178.325 176.300 0.142 0.000 1.296 175 D CA -0.386 53.727 54.000 0.188 0.000 0.931 175 D CB -0.086 40.918 40.800 0.340 0.000 1.067 175 D HN 0.268 nan 8.370 nan 0.000 0.503 176 L N 3.448 124.720 121.223 0.081 0.000 2.353 176 L HA -0.147 4.192 4.340 -0.000 0.000 0.220 176 L C 2.341 179.225 176.870 0.023 0.000 1.133 176 L CA 0.547 55.411 54.840 0.040 0.000 0.798 176 L CB -0.515 41.552 42.059 0.013 0.000 0.922 176 L HN 0.417 nan 8.230 nan 0.000 0.445 177 V N -4.360 115.568 119.914 0.025 0.000 2.809 177 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 177 V C 2.111 178.221 176.094 0.028 0.000 1.080 177 V CA 1.196 63.495 62.300 -0.001 0.000 1.102 177 V CB -0.788 31.007 31.823 -0.047 0.000 0.705 177 V HN 0.466 nan 8.190 nan 0.000 0.475 178 c N 0.970 119.623 118.600 0.088 0.000 2.500 178 c HA 0.117 4.687 4.570 -0.000 0.000 0.273 178 c C 1.788 175.887 174.090 0.015 0.000 1.428 178 c CA 1.150 57.521 56.329 0.070 0.000 1.766 178 c CB -1.475 41.123 42.510 0.146 0.000 1.817 178 c HN 0.684 nan 8.230 nan 0.000 0.543 179 T N -0.425 114.137 114.554 0.013 0.000 3.448 179 T HA 0.430 4.780 4.350 -0.000 0.000 0.271 179 T C 1.161 175.852 174.700 -0.016 0.000 1.002 179 T CA 0.710 62.810 62.100 -0.001 0.000 0.995 179 T CB 0.270 69.147 68.868 0.015 0.000 1.153 179 T HN 0.540 nan 8.240 nan 0.000 0.510 180 G N 1.199 109.979 108.800 -0.033 0.000 2.179 180 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 180 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 180 G C 0.429 175.310 174.900 -0.032 0.000 0.977 180 G CA 0.388 45.465 45.100 -0.039 0.000 0.641 180 G HN 0.674 nan 8.290 nan 0.000 0.533 181 S N -1.402 114.282 115.700 -0.026 0.000 2.694 181 S HA 0.770 5.240 4.470 -0.000 0.000 0.278 181 S C 1.201 175.776 174.600 -0.043 0.000 1.152 181 S CA -0.165 58.018 58.200 -0.029 0.000 1.010 181 S CB 1.092 64.280 63.200 -0.021 0.000 1.104 181 S HN 0.471 nan 8.310 nan 0.000 0.547 182 L N 1.216 122.411 121.223 -0.047 0.000 2.966 182 L HA 0.390 4.730 4.340 -0.000 0.000 0.262 182 L C -0.794 176.029 176.870 -0.080 0.000 1.165 182 L CA -0.313 54.486 54.840 -0.068 0.000 0.978 182 L CB 0.441 42.469 42.059 -0.052 0.000 1.337 182 L HN 0.456 nan 8.230 nan 0.000 0.563 183 I N 1.154 121.689 120.570 -0.058 0.000 2.741 183 I HA -0.074 4.096 4.170 -0.000 0.000 0.288 183 I C 0.385 176.455 176.117 -0.079 0.000 1.192 183 I CA 0.286 61.556 61.300 -0.049 0.000 1.426 183 I CB 0.325 38.312 38.000 -0.023 0.000 1.367 183 I HN -0.272 nan 8.210 nan 0.000 0.563 184 V N 7.428 127.299 119.914 -0.072 0.000 2.348 184 V HA 0.636 4.756 4.120 -0.000 0.000 0.270 184 V C 0.629 176.737 176.094 0.024 0.000 1.037 184 V CA -0.478 61.781 62.300 -0.068 0.000 0.872 184 V CB 0.587 32.389 31.823 -0.036 0.000 1.002 184 V HN 0.929 nan 8.190 nan 0.000 0.464 185 A N 4.256 127.112 122.820 0.061 0.000 2.282 185 A HA 0.878 5.198 4.320 -0.000 0.000 0.324 185 A C 1.398 179.038 177.584 0.093 0.000 1.119 185 A CA 0.109 52.187 52.037 0.068 0.000 0.880 185 A CB 1.070 20.103 19.000 0.055 0.000 1.294 185 A HN 0.981 nan 8.150 nan 0.000 0.493 186 A N -0.037 122.816 122.820 0.054 0.000 1.908 186 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 186 A C -0.407 177.181 177.584 0.007 0.000 1.181 186 A CA 2.188 54.244 52.037 0.032 0.000 0.627 186 A CB -1.811 17.195 19.000 0.010 0.000 0.818 186 A HN 0.567 nan 8.150 nan 0.000 0.445 187 P HA -0.151 nan 4.420 nan 0.000 0.219 187 P C 1.148 178.363 177.300 -0.142 0.000 1.146 187 P CA 1.550 64.609 63.100 -0.069 0.000 0.808 187 P CB -0.191 31.506 31.700 -0.004 0.000 0.779 188 H N -0.903 118.143 119.070 -0.039 0.000 2.491 188 H HA -0.021 4.535 4.556 -0.000 0.000 0.290 188 H C 1.212 176.603 175.328 0.105 0.000 1.050 188 H CA 1.040 57.151 56.048 0.104 0.000 1.309 188 H CB -0.428 29.459 29.762 0.208 0.000 1.392 188 H HN -0.080 nan 8.280 nan 0.000 0.554 189 L N -0.178 121.045 121.223 -0.001 0.000 2.628 189 L HA 0.340 4.680 4.340 -0.000 0.000 0.229 189 L C 1.421 178.191 176.870 -0.166 0.000 1.137 189 L CA 0.751 55.581 54.840 -0.017 0.000 0.909 189 L CB -0.310 41.781 42.059 0.052 0.000 1.137 189 L HN 0.363 nan 8.230 nan 0.000 0.470 190 A N -2.728 119.879 122.820 -0.355 0.000 2.564 190 A HA 0.168 4.488 4.320 -0.000 0.000 0.279 190 A C 0.783 178.145 177.584 -0.369 0.000 1.232 190 A CA -0.209 51.639 52.037 -0.315 0.000 0.950 190 A CB -0.354 18.497 19.000 -0.249 0.000 1.138 190 A HN 0.257 nan 8.150 nan 0.000 0.526 191 Y N -0.065 120.132 120.300 -0.171 0.000 2.578 191 Y HA 0.068 4.617 4.550 -0.001 0.000 0.297 191 Y C 2.291 177.998 175.900 -0.321 0.000 1.176 191 Y CA 0.126 58.090 58.100 -0.226 0.000 1.315 191 Y CB -0.815 37.448 38.460 -0.328 0.000 1.031 191 Y HN 0.369 nan 8.280 nan 0.000 0.524 192 G N 1.616 110.310 108.800 -0.178 0.000 2.631 192 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 192 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 192 G C -0.404 174.413 174.900 -0.138 0.000 1.214 192 G CA 1.076 46.068 45.100 -0.180 0.000 0.785 192 G HN 0.287 nan 8.290 nan 0.000 0.596 193 P HA -0.026 nan 4.420 nan 0.000 0.216 193 P C 1.289 178.559 177.300 -0.051 0.000 1.150 193 P CA 1.404 64.473 63.100 -0.052 0.000 0.837 193 P CB 0.003 31.691 31.700 -0.021 0.000 0.786 194 D N -0.575 119.796 120.400 -0.049 0.000 2.117 194 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 194 D C 1.935 178.145 176.300 -0.150 0.000 0.987 194 D CA 1.583 55.515 54.000 -0.114 0.000 0.829 194 D CB -0.665 40.035 40.800 -0.167 0.000 0.961 194 D HN 0.083 nan 8.370 nan 0.000 0.460 195 A N 0.629 123.330 122.820 -0.197 0.000 2.121 195 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 195 A C 2.078 179.585 177.584 -0.129 0.000 1.154 195 A CA 0.799 52.705 52.037 -0.220 0.000 0.679 195 A CB -0.212 18.497 19.000 -0.484 0.000 0.795 195 A HN 0.127 nan 8.150 nan 0.000 0.458 196 R N -1.195 119.241 120.500 -0.108 0.000 2.189 196 R HA 0.121 4.461 4.340 -0.000 0.000 0.203 196 R C 1.813 178.086 176.300 -0.045 0.000 1.012 196 R CA 0.661 56.715 56.100 -0.077 0.000 1.015 196 R CB 0.038 30.294 30.300 -0.073 0.000 0.938 196 R HN 0.469 nan 8.270 nan 0.000 0.472 197 G N 1.291 110.076 108.800 -0.024 0.000 2.727 197 G HA2 0.033 3.993 3.960 -0.000 0.000 0.212 197 G HA3 0.033 3.993 3.960 -0.000 0.000 0.212 197 G C -1.540 173.392 174.900 0.054 0.000 2.076 197 G CA -0.314 44.792 45.100 0.011 0.000 0.744 197 G HN -0.053 nan 8.290 nan 0.000 0.775 198 P HA -0.060 nan 4.420 nan 0.000 0.219 198 P C 1.770 179.258 177.300 0.313 0.000 1.146 198 P CA 2.135 65.365 63.100 0.216 0.000 0.808 198 P CB -0.019 31.871 31.700 0.316 0.000 0.779 199 A N 1.025 123.951 122.820 0.176 0.000 1.840 199 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 199 A C 0.078 177.799 177.584 0.229 0.000 1.198 199 A CA 1.716 53.887 52.037 0.223 0.000 0.608 199 A CB -2.020 16.965 19.000 -0.025 0.000 0.839 199 A HN 0.215 nan 8.150 nan 0.000 0.443 200 P HA -0.203 nan 4.420 nan 0.000 0.217 200 P C 1.246 178.585 177.300 0.065 0.000 1.150 200 P CA 1.642 64.760 63.100 0.031 0.000 0.832 200 P CB -0.324 31.343 31.700 -0.055 0.000 0.787 201 E N -0.552 119.699 120.200 0.084 0.000 2.118 201 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 201 E C 2.042 178.727 176.600 0.142 0.000 0.992 201 E CA 0.777 57.221 56.400 0.074 0.000 0.804 201 E CB -1.398 28.345 29.700 0.071 0.000 0.741 201 E HN 0.130 nan 8.360 nan 0.000 0.458 202 F N 1.955 121.952 119.950 0.078 0.000 2.126 202 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 202 F C 1.990 177.836 175.800 0.077 0.000 1.096 202 F CA 1.589 59.635 58.000 0.078 0.000 1.255 202 F CB -0.080 38.983 39.000 0.105 0.000 0.997 202 F HN -0.048 nan 8.300 nan 0.000 0.479 203 L N -0.352 120.962 121.223 0.152 0.000 2.141 203 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 203 L C 2.385 179.293 176.870 0.063 0.000 1.094 203 L CA 0.979 55.861 54.840 0.069 0.000 0.763 203 L CB -0.573 41.549 42.059 0.105 0.000 0.908 203 L HN 0.193 nan 8.230 nan 0.000 0.437 204 I N -0.382 120.230 120.570 0.070 0.000 2.286 204 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 204 I C 2.422 178.570 176.117 0.052 0.000 1.104 204 I CA 1.113 62.473 61.300 0.100 0.000 1.397 204 I CB -0.140 37.800 38.000 -0.099 0.000 1.072 204 I HN 0.233 nan 8.210 nan 0.000 0.417 205 E N 0.809 120.989 120.200 -0.033 0.000 2.038 205 E HA -0.234 4.115 4.350 -0.000 0.000 0.195 205 E C 2.154 178.693 176.600 -0.102 0.000 1.000 205 E CA 1.140 57.498 56.400 -0.070 0.000 0.803 205 E CB 0.026 29.666 29.700 -0.100 0.000 0.750 205 E HN 0.266 nan 8.360 nan 0.000 0.448 206 K N 0.420 120.700 120.400 -0.201 0.000 2.097 206 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 206 K C 2.201 178.754 176.600 -0.078 0.000 1.049 206 K CA 0.725 56.887 56.287 -0.208 0.000 0.933 206 K CB -0.369 31.926 32.500 -0.341 0.000 0.717 206 K HN 0.080 nan 8.250 nan 0.000 0.442 207 V N 1.322 121.231 119.914 -0.008 0.000 2.379 207 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 207 V C 2.463 178.567 176.094 0.016 0.000 1.044 207 V CA 1.431 63.735 62.300 0.007 0.000 1.036 207 V CB -0.387 31.450 31.823 0.024 0.000 0.664 207 V HN 0.275 nan 8.190 nan 0.000 0.453 208 R N 0.129 120.670 120.500 0.069 0.000 2.073 208 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 208 R C 2.483 178.790 176.300 0.012 0.000 1.134 208 R CA 1.468 57.607 56.100 0.065 0.000 0.952 208 R CB -0.681 29.664 30.300 0.076 0.000 0.850 208 R HN 0.527 nan 8.270 nan 0.000 0.433 209 A N 1.133 123.946 122.820 -0.011 0.000 1.859 209 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 209 A C 2.374 179.944 177.584 -0.024 0.000 1.198 209 A CA 2.324 54.347 52.037 -0.024 0.000 0.629 209 A CB -0.915 18.058 19.000 -0.044 0.000 0.830 209 A HN 0.273 nan 8.150 nan 0.000 0.446 210 V N -2.457 117.439 119.914 -0.030 0.000 2.667 210 V HA 0.013 4.133 4.120 -0.000 0.000 0.252 210 V C 1.260 177.338 176.094 -0.027 0.000 1.065 210 V CA 1.029 63.312 62.300 -0.029 0.000 1.083 210 V CB -0.914 30.890 31.823 -0.032 0.000 0.692 210 V HN 0.440 nan 8.190 nan 0.000 0.468 211 R N 0.000 120.485 120.500 -0.025 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 211 R CB 0.000 30.273 30.300 -0.046 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535