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 5xia_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRA NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATAAEREKIL GDFNQALADT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.152 176.094 0.097 0.000 1.182 2 V CA 0.000 62.360 62.300 0.099 0.000 1.235 2 V CB 0.000 31.879 31.823 0.093 0.000 1.184 3 Q N 4.155 124.017 119.800 0.103 0.000 2.290 3 Q HA 0.805 5.142 4.340 -0.004 0.000 0.269 3 Q C -2.927 173.156 176.000 0.138 0.000 1.016 3 Q CA -1.289 54.575 55.803 0.103 0.000 0.754 3 Q CB 1.971 30.754 28.738 0.075 0.000 1.247 3 Q HN 0.602 nan 8.270 nan 0.000 0.451 4 P HA 0.446 nan 4.420 nan 0.000 0.274 4 P C -0.341 177.062 177.300 0.171 0.000 1.231 4 P CA 0.229 63.490 63.100 0.268 0.000 0.790 4 P CB 1.343 33.313 31.700 0.449 0.000 0.951 5 T N -2.656 111.965 114.554 0.113 0.000 2.903 5 T HA 0.390 4.738 4.350 -0.004 0.000 0.299 5 T C -2.311 172.425 174.700 0.060 0.000 1.093 5 T CA -2.102 60.044 62.100 0.077 0.000 1.002 5 T CB 1.345 70.232 68.868 0.033 0.000 1.127 5 T HN -0.004 nan 8.240 nan 0.000 0.488 6 P HA -0.192 nan 4.420 nan 0.000 0.219 6 P C 1.609 178.971 177.300 0.104 0.000 1.149 6 P CA 1.875 65.110 63.100 0.225 0.000 0.835 6 P CB -0.192 31.657 31.700 0.248 0.000 0.778 7 A N -0.555 122.207 122.820 -0.098 0.000 2.024 7 A HA -0.226 4.091 4.320 -0.004 0.000 0.220 7 A C 1.965 179.066 177.584 -0.804 0.000 1.164 7 A CA 1.849 53.672 52.037 -0.356 0.000 0.643 7 A CB -1.143 17.738 19.000 -0.197 0.000 0.806 7 A HN 0.130 nan 8.150 nan 0.000 0.451 8 D N -1.108 118.903 120.400 -0.649 0.000 2.310 8 D HA -0.066 4.572 4.640 -0.004 0.000 0.212 8 D C -0.100 175.551 176.300 -1.082 0.000 0.965 8 D CA 0.958 54.425 54.000 -0.890 0.000 0.879 8 D CB -0.419 39.800 40.800 -0.969 0.000 0.921 8 D HN 0.769 nan 8.370 nan 0.000 0.510 9 H N -1.747 116.876 119.070 -0.744 0.000 2.839 9 H HA -0.184 4.369 4.556 -0.004 0.000 0.298 9 H C -0.609 174.509 175.328 -0.350 0.000 1.224 9 H CA -0.482 55.142 56.048 -0.706 0.000 1.144 9 H CB -2.066 27.245 29.762 -0.751 0.000 1.372 9 H HN 0.053 nan 8.280 nan 0.000 0.408 10 F N 1.957 121.920 119.950 0.021 0.000 2.466 10 F HA 0.237 4.762 4.527 -0.004 0.000 0.363 10 F C 1.296 177.201 175.800 0.174 0.000 1.109 10 F CA -0.062 57.947 58.000 0.015 0.000 1.161 10 F CB 0.557 39.654 39.000 0.160 0.000 1.117 10 F HN 0.099 nan 8.300 nan 0.000 0.539 11 T N 0.599 115.280 114.554 0.211 0.000 2.912 11 T HA 0.821 5.169 4.350 -0.004 0.000 0.288 11 T C -0.919 173.822 174.700 0.069 0.000 1.030 11 T CA -0.700 61.576 62.100 0.292 0.000 1.020 11 T CB 1.514 70.581 68.868 0.333 0.000 1.056 11 T HN 0.157 nan 8.240 nan 0.000 0.480 12 F N -0.104 119.996 119.950 0.250 0.000 2.588 12 F HA 0.671 5.196 4.527 -0.004 0.000 0.310 12 F C 0.735 176.545 175.800 0.016 0.000 1.082 12 F CA -0.848 57.198 58.000 0.077 0.000 0.929 12 F CB 2.310 41.392 39.000 0.137 0.000 1.254 12 F HN 1.026 nan 8.300 nan 0.000 0.455 13 G N 1.384 110.080 108.800 -0.173 0.000 2.420 13 G HA2 0.396 4.354 3.960 -0.004 0.000 0.284 13 G HA3 0.396 4.354 3.960 -0.004 0.000 0.284 13 G C 0.490 175.211 174.900 -0.297 0.000 1.177 13 G CA -0.455 44.257 45.100 -0.647 0.000 0.841 13 G HN 0.762 nan 8.290 nan 0.000 0.527 14 L N 1.564 122.855 121.223 0.113 0.000 2.083 14 L HA -0.025 4.313 4.340 -0.004 0.000 0.209 14 L C 2.388 179.440 176.870 0.304 0.000 1.083 14 L CA 1.964 56.984 54.840 0.300 0.000 0.752 14 L CB -0.668 41.653 42.059 0.436 0.000 0.899 14 L HN 0.856 nan 8.230 nan 0.000 0.433 15 W N -0.884 120.599 121.300 0.304 0.000 2.611 15 W HA 0.015 4.672 4.660 -0.004 0.000 0.251 15 W C 2.114 178.746 176.519 0.189 0.000 1.265 15 W CA 1.059 58.569 57.345 0.274 0.000 1.295 15 W CB -1.674 28.002 29.460 0.359 0.000 1.129 15 W HN 0.258 nan 8.180 nan 0.000 0.630 16 T N -0.143 114.230 114.554 -0.303 0.000 2.706 16 T HA -0.225 4.122 4.350 -0.004 0.000 0.255 16 T C 1.841 176.399 174.700 -0.236 0.000 1.048 16 T CA 2.366 64.256 62.100 -0.349 0.000 1.153 16 T CB -1.183 67.416 68.868 -0.447 0.000 0.865 16 T HN 0.317 nan 8.240 nan 0.000 0.414 17 V N 0.062 119.886 119.914 -0.149 0.000 2.667 17 V HA 0.321 4.439 4.120 -0.004 0.000 0.252 17 V C 2.686 178.741 176.094 -0.065 0.000 1.065 17 V CA 1.384 63.579 62.300 -0.175 0.000 1.083 17 V CB -1.610 30.107 31.823 -0.178 0.000 0.692 17 V HN 0.606 nan 8.190 nan 0.000 0.468 18 G N -1.085 107.769 108.800 0.090 0.000 2.920 18 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.208 18 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.208 18 G C 0.299 175.311 174.900 0.187 0.000 1.159 18 G CA -0.274 44.929 45.100 0.172 0.000 0.784 18 G HN 0.673 nan 8.290 nan 0.000 0.535 19 W N 1.677 122.968 121.300 -0.015 0.000 2.529 19 W HA 0.418 5.075 4.660 -0.004 0.000 0.319 19 W C 0.930 177.401 176.519 -0.079 0.000 1.362 19 W CA -0.291 57.046 57.345 -0.014 0.000 1.348 19 W CB 0.859 30.291 29.460 -0.047 0.000 1.403 19 W HN -0.144 nan 8.180 nan 0.000 0.519 20 T N 4.385 118.636 114.554 -0.505 0.000 3.113 20 T HA 0.127 4.474 4.350 -0.004 0.000 0.256 20 T C 1.429 175.602 174.700 -0.879 0.000 1.131 20 T CA 1.302 63.074 62.100 -0.547 0.000 1.074 20 T CB -0.356 68.373 68.868 -0.232 0.000 0.944 20 T HN 0.961 nan 8.240 nan 0.000 0.516 21 G N 0.849 108.540 108.800 -1.849 0.000 2.163 21 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.213 21 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.213 21 G C 0.172 174.626 174.900 -0.744 0.000 0.991 21 G CA -0.192 43.946 45.100 -1.603 0.000 0.653 21 G HN 0.796 nan 8.290 nan 0.000 0.518 22 A N 0.628 123.172 122.820 -0.461 0.000 2.366 22 A HA 0.631 4.949 4.320 -0.004 0.000 0.272 22 A C 0.384 178.069 177.584 0.170 0.000 1.135 22 A CA 0.713 52.701 52.037 -0.082 0.000 0.804 22 A CB 0.455 19.422 19.000 -0.054 0.000 1.064 22 A HN 0.918 nan 8.150 nan 0.000 0.499 23 D N 1.721 122.211 120.400 0.150 0.000 2.687 23 D HA 0.532 5.170 4.640 -0.004 0.000 0.264 23 D C -2.223 174.112 176.300 0.058 0.000 1.091 23 D CA -1.453 52.669 54.000 0.202 0.000 1.123 23 D CB 0.046 41.010 40.800 0.272 0.000 1.407 23 D HN 0.155 nan 8.370 nan 0.000 0.591 24 P HA -0.009 nan 4.420 nan 0.000 0.222 24 P C 0.354 177.348 177.300 -0.511 0.000 1.147 24 P CA 0.967 63.902 63.100 -0.275 0.000 0.790 24 P CB -0.047 31.444 31.700 -0.348 0.000 0.780 25 F N -0.590 119.348 119.950 -0.022 0.000 2.668 25 F HA 0.521 5.046 4.527 -0.004 0.000 0.301 25 F C 1.302 177.091 175.800 -0.019 0.000 1.106 25 F CA -0.131 57.854 58.000 -0.025 0.000 1.289 25 F CB 0.780 39.758 39.000 -0.037 0.000 1.006 25 F HN -0.084 nan 8.300 nan 0.000 0.535 26 G N -0.156 108.689 108.800 0.074 0.000 2.547 26 G HA2 0.486 4.444 3.960 -0.004 0.000 0.291 26 G HA3 0.486 4.444 3.960 -0.004 0.000 0.291 26 G C -1.363 173.533 174.900 -0.006 0.000 1.471 26 G CA -0.594 44.529 45.100 0.037 0.000 0.798 26 G HN 0.013 nan 8.290 nan 0.000 0.504 27 V N -1.121 118.777 119.914 -0.027 0.000 3.134 27 V HA 0.880 4.997 4.120 -0.004 0.000 0.313 27 V C 1.144 177.176 176.094 -0.103 0.000 1.069 27 V CA -0.253 62.013 62.300 -0.056 0.000 1.048 27 V CB 0.925 32.722 31.823 -0.044 0.000 1.119 27 V HN 2.076 nan 8.190 nan 0.000 0.461 28 A N 1.312 124.051 122.820 -0.135 0.000 2.507 28 A HA 0.448 4.765 4.320 -0.004 0.000 0.235 28 A C 1.132 178.616 177.584 -0.167 0.000 1.070 28 A CA 0.590 52.501 52.037 -0.210 0.000 0.768 28 A CB -0.102 18.791 19.000 -0.179 0.000 1.011 28 A HN 1.791 nan 8.150 nan 0.000 0.502 29 T N -1.237 113.185 114.554 -0.221 0.000 3.043 29 T HA 0.367 4.715 4.350 -0.004 0.000 0.272 29 T C 0.486 175.104 174.700 -0.135 0.000 0.990 29 T CA -0.156 61.854 62.100 -0.149 0.000 0.897 29 T CB 0.021 68.803 68.868 -0.144 0.000 1.111 29 T HN 0.665 nan 8.240 nan 0.000 0.529 30 R N 0.416 120.819 120.500 -0.161 0.000 2.795 30 R HA 0.794 5.132 4.340 -0.004 0.000 0.275 30 R C -0.669 175.647 176.300 0.026 0.000 0.981 30 R CA -0.838 55.214 56.100 -0.082 0.000 0.917 30 R CB 1.980 32.108 30.300 -0.287 0.000 1.202 30 R HN 0.282 nan 8.270 nan 0.000 0.469 31 A N 1.824 124.747 122.820 0.171 0.000 2.366 31 A HA 0.174 4.492 4.320 -0.004 0.000 0.249 31 A C -0.207 177.475 177.584 0.163 0.000 1.084 31 A CA -0.285 51.833 52.037 0.134 0.000 0.794 31 A CB 0.045 19.111 19.000 0.110 0.000 1.034 31 A HN 0.766 nan 8.150 nan 0.000 0.491 32 N N -0.917 117.840 118.700 0.095 0.000 2.374 32 N HA 0.305 5.043 4.740 -0.004 0.000 0.241 32 N C -0.463 175.124 175.510 0.129 0.000 1.262 32 N CA 0.105 53.219 53.050 0.106 0.000 0.880 32 N CB 0.383 38.914 38.487 0.073 0.000 1.105 32 N HN 0.585 nan 8.380 nan 0.000 0.438 33 L N 1.490 122.813 121.223 0.167 0.000 2.296 33 L HA 0.321 4.659 4.340 -0.004 0.000 0.286 33 L C -0.336 176.620 176.870 0.142 0.000 1.023 33 L CA -0.618 54.318 54.840 0.159 0.000 0.812 33 L CB 0.920 43.143 42.059 0.273 0.000 1.223 33 L HN 0.514 nan 8.230 nan 0.000 0.421 34 D N 6.210 126.676 120.400 0.110 0.000 2.389 34 D HA 0.113 4.751 4.640 -0.004 0.000 0.247 34 D C -1.943 174.458 176.300 0.168 0.000 1.128 34 D CA -1.359 52.712 54.000 0.119 0.000 0.884 34 D CB 2.018 42.869 40.800 0.085 0.000 1.194 34 D HN 0.430 nan 8.370 nan 0.000 0.441 35 P HA -0.100 nan 4.420 nan 0.000 0.218 35 P C 1.591 179.057 177.300 0.278 0.000 1.149 35 P CA 0.335 63.598 63.100 0.272 0.000 0.817 35 P CB 0.321 32.171 31.700 0.251 0.000 0.785 36 V N 0.332 120.367 119.914 0.201 0.000 2.379 36 V HA -0.218 3.900 4.120 -0.004 0.000 0.245 36 V C 2.643 178.837 176.094 0.166 0.000 1.044 36 V CA 2.110 64.488 62.300 0.131 0.000 1.036 36 V CB -1.124 30.782 31.823 0.139 0.000 0.664 36 V HN 0.178 nan 8.190 nan 0.000 0.453 37 E N 1.059 121.359 120.200 0.166 0.000 2.051 37 E HA -0.205 4.142 4.350 -0.004 0.000 0.192 37 E C 2.106 178.781 176.600 0.125 0.000 0.991 37 E CA 1.807 58.290 56.400 0.138 0.000 0.799 37 E CB -0.455 29.306 29.700 0.101 0.000 0.748 37 E HN 0.482 nan 8.360 nan 0.000 0.449 38 A N 0.521 123.460 122.820 0.199 0.000 1.873 38 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 38 A C 2.536 180.190 177.584 0.117 0.000 1.193 38 A CA 2.041 54.233 52.037 0.259 0.000 0.629 38 A CB -1.054 18.131 19.000 0.309 0.000 0.826 38 A HN 0.232 nan 8.150 nan 0.000 0.447 39 V N -0.495 119.430 119.914 0.018 0.000 2.295 39 V HA -0.307 3.811 4.120 -0.004 0.000 0.246 39 V C 2.344 178.305 176.094 -0.221 0.000 1.049 39 V CA 2.527 64.737 62.300 -0.149 0.000 1.024 39 V CB -1.271 30.332 31.823 -0.366 0.000 0.648 39 V HN 0.743 nan 8.190 nan 0.000 0.447 40 H N -0.243 118.775 119.070 -0.087 0.000 2.321 40 H HA -0.100 4.454 4.556 -0.004 0.000 0.300 40 H C 2.413 177.637 175.328 -0.174 0.000 1.087 40 H CA 1.521 57.499 56.048 -0.117 0.000 1.319 40 H CB -0.050 29.645 29.762 -0.112 0.000 1.379 40 H HN 0.138 nan 8.280 nan 0.000 0.501 41 K N 0.735 121.036 120.400 -0.165 0.000 2.032 41 K HA -0.102 4.216 4.320 -0.004 0.000 0.209 41 K C 2.257 178.638 176.600 -0.365 0.000 1.048 41 K CA 0.936 56.949 56.287 -0.458 0.000 0.927 41 K CB -0.564 31.279 32.500 -1.097 0.000 0.712 41 K HN 0.305 nan 8.250 nan 0.000 0.441 42 L N 0.072 121.176 121.223 -0.197 0.000 2.056 42 L HA -0.157 4.181 4.340 -0.004 0.000 0.207 42 L C 2.456 179.300 176.870 -0.043 0.000 1.078 42 L CA 1.267 56.053 54.840 -0.091 0.000 0.749 42 L CB -0.552 41.513 42.059 0.009 0.000 0.901 42 L HN 0.103 nan 8.230 nan 0.000 0.433 43 A N 0.428 123.222 122.820 -0.044 0.000 1.898 43 A HA -0.210 4.108 4.320 -0.004 0.000 0.216 43 A C 2.075 179.651 177.584 -0.013 0.000 1.181 43 A CA 1.644 53.671 52.037 -0.016 0.000 0.620 43 A CB -0.403 18.570 19.000 -0.045 0.000 0.819 43 A HN 0.507 nan 8.150 nan 0.000 0.442 44 E N 0.314 120.483 120.200 -0.050 0.000 2.153 44 E HA -0.103 4.244 4.350 -0.004 0.000 0.194 44 E C 1.607 178.186 176.600 -0.035 0.000 0.988 44 E CA 1.117 57.488 56.400 -0.049 0.000 0.811 44 E CB -0.358 29.291 29.700 -0.084 0.000 0.746 44 E HN 0.630 nan 8.360 nan 0.000 0.466 45 L N -0.336 120.861 121.223 -0.043 0.000 2.465 45 L HA 0.114 4.452 4.340 -0.004 0.000 0.224 45 L C 1.440 178.355 176.870 0.075 0.000 1.145 45 L CA 0.590 55.431 54.840 0.000 0.000 0.834 45 L CB -0.169 41.873 42.059 -0.027 0.000 0.944 45 L HN 0.413 nan 8.230 nan 0.000 0.451 46 G N -0.588 108.273 108.800 0.101 0.000 2.168 46 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.197 46 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.197 46 G C 0.348 175.406 174.900 0.263 0.000 0.997 46 G CA -0.227 44.972 45.100 0.166 0.000 0.658 46 G HN 0.450 nan 8.290 nan 0.000 0.513 47 A N -0.463 122.526 122.820 0.282 0.000 2.483 47 A HA 0.569 4.887 4.320 -0.004 0.000 0.238 47 A C 0.672 178.471 177.584 0.358 0.000 1.070 47 A CA 1.035 53.327 52.037 0.425 0.000 0.770 47 A CB 0.351 19.596 19.000 0.408 0.000 1.008 47 A HN 1.377 nan 8.150 nan 0.000 0.497 48 Y N 1.270 121.723 120.300 0.255 0.000 2.503 48 Y HA 0.425 4.973 4.550 -0.004 0.000 0.278 48 Y C 0.915 176.901 175.900 0.144 0.000 1.111 48 Y CA 0.913 59.117 58.100 0.172 0.000 1.270 48 Y CB 0.158 38.728 38.460 0.183 0.000 1.063 48 Y HN 0.857 nan 8.280 nan 0.000 0.548 49 G N 0.339 109.234 108.800 0.158 0.000 2.559 49 G HA2 0.426 4.383 3.960 -0.004 0.000 0.291 49 G HA3 0.426 4.383 3.960 -0.004 0.000 0.291 49 G C -2.286 172.762 174.900 0.248 0.000 1.424 49 G CA -0.591 44.548 45.100 0.065 0.000 0.786 49 G HN 0.143 nan 8.290 nan 0.000 0.485 50 I N 0.281 120.993 120.570 0.235 0.000 2.865 50 I HA 0.779 4.946 4.170 -0.004 0.000 0.302 50 I C -0.193 176.134 176.117 0.349 0.000 1.140 50 I CA -0.728 60.772 61.300 0.333 0.000 1.021 50 I CB 2.544 40.748 38.000 0.339 0.000 1.233 50 I HN 0.875 nan 8.210 nan 0.000 0.427 51 T N 2.841 117.610 114.554 0.358 0.000 2.916 51 T HA 0.802 5.149 4.350 -0.004 0.000 0.292 51 T C -0.814 174.174 174.700 0.479 0.000 1.064 51 T CA -0.553 61.710 62.100 0.271 0.000 1.011 51 T CB 1.939 70.884 68.868 0.129 0.000 1.152 51 T HN 0.568 nan 8.240 nan 0.000 0.510 52 F N -1.629 118.536 119.950 0.359 0.000 2.713 52 F HA 0.729 5.254 4.527 -0.004 0.000 0.311 52 F C -1.377 174.514 175.800 0.152 0.000 1.141 52 F CA -1.489 56.760 58.000 0.415 0.000 0.939 52 F CB 0.681 39.817 39.000 0.226 0.000 1.325 52 F HN 0.706 nan 8.300 nan 0.000 0.453 53 H N 1.130 120.391 119.070 0.317 0.000 2.463 53 H HA 0.247 4.801 4.556 -0.004 0.000 0.332 53 H C 0.432 175.934 175.328 0.290 0.000 1.127 53 H CA 0.050 56.141 56.048 0.071 0.000 1.238 53 H CB 1.209 30.937 29.762 -0.056 0.000 1.478 53 H HN 0.698 nan 8.280 nan 0.000 0.499 54 D N 2.216 122.811 120.400 0.325 0.000 2.204 54 D HA -0.312 4.326 4.640 -0.004 0.000 0.189 54 D C 0.562 176.990 176.300 0.214 0.000 1.006 54 D CA 1.968 56.139 54.000 0.285 0.000 0.855 54 D CB -0.546 40.363 40.800 0.182 0.000 0.946 54 D HN 0.685 nan 8.370 nan 0.000 0.448 55 N N 0.400 119.201 118.700 0.169 0.000 2.573 55 N HA -0.058 4.680 4.740 -0.004 0.000 0.187 55 N C 0.882 176.475 175.510 0.139 0.000 1.107 55 N CA 0.675 53.809 53.050 0.140 0.000 0.918 55 N CB 0.108 38.685 38.487 0.150 0.000 0.966 55 N HN 0.268 nan 8.380 nan 0.000 0.448 56 D N 0.353 120.876 120.400 0.206 0.000 2.183 56 D HA -0.065 4.572 4.640 -0.004 0.000 0.203 56 D C 1.696 178.058 176.300 0.104 0.000 0.969 56 D CA 0.707 54.848 54.000 0.236 0.000 0.842 56 D CB 0.163 41.219 40.800 0.427 0.000 0.957 56 D HN 0.207 nan 8.370 nan 0.000 0.484 57 L N -0.029 121.194 121.223 -0.000 0.000 2.347 57 L HA 0.248 4.586 4.340 -0.004 0.000 0.196 57 L C 0.370 177.184 176.870 -0.093 0.000 1.072 57 L CA 0.676 55.399 54.840 -0.195 0.000 0.817 57 L CB 0.306 41.990 42.059 -0.625 0.000 1.029 57 L HN -0.197 nan 8.230 nan 0.000 0.478 58 I N 1.235 121.785 120.570 -0.033 0.000 2.330 58 I HA 0.311 4.479 4.170 -0.004 0.000 0.289 58 I C -2.176 173.974 176.117 0.055 0.000 1.001 58 I CA -2.069 59.231 61.300 0.001 0.000 1.193 58 I CB 1.046 39.046 38.000 0.000 0.000 1.345 58 I HN 0.002 nan 8.210 nan 0.000 0.461 59 P HA -0.049 nan 4.420 nan 0.000 0.267 59 P C 0.595 177.985 177.300 0.150 0.000 1.201 59 P CA -0.007 63.162 63.100 0.115 0.000 0.775 59 P CB 0.563 32.321 31.700 0.096 0.000 0.854 60 F N 1.829 121.818 119.950 0.066 0.000 2.161 60 F HA -0.220 4.305 4.527 -0.004 0.000 0.300 60 F C 1.548 177.393 175.800 0.075 0.000 1.089 60 F CA 1.862 59.914 58.000 0.087 0.000 1.282 60 F CB 0.006 39.086 39.000 0.134 0.000 1.010 60 F HN 0.258 nan 8.300 nan 0.000 0.485 61 D N 0.403 120.918 120.400 0.192 0.000 2.350 61 D HA 0.153 4.791 4.640 -0.004 0.000 0.213 61 D C 0.882 177.207 176.300 0.042 0.000 1.031 61 D CA 0.575 54.643 54.000 0.113 0.000 0.861 61 D CB -0.249 40.650 40.800 0.165 0.000 0.926 61 D HN 0.215 nan 8.370 nan 0.000 0.520 62 A N 1.515 124.353 122.820 0.030 0.000 2.561 62 A HA 0.197 4.515 4.320 -0.004 0.000 0.234 62 A C 1.091 178.670 177.584 -0.008 0.000 1.055 62 A CA 0.145 52.191 52.037 0.013 0.000 0.756 62 A CB 0.005 19.011 19.000 0.009 0.000 0.986 62 A HN 0.196 nan 8.150 nan 0.000 0.505 63 T N -0.489 114.064 114.554 -0.002 0.000 2.788 63 T HA 0.499 4.846 4.350 -0.004 0.000 0.287 63 T C 1.387 176.080 174.700 -0.012 0.000 1.007 63 T CA -0.048 62.047 62.100 -0.009 0.000 1.005 63 T CB 1.044 69.912 68.868 -0.000 0.000 1.012 63 T HN 1.296 nan 8.240 nan 0.000 0.530 64 A N 0.862 123.672 122.820 -0.016 0.000 1.933 64 A HA 0.182 4.499 4.320 -0.004 0.000 0.218 64 A C 2.645 180.228 177.584 -0.003 0.000 1.175 64 A CA 1.824 53.853 52.037 -0.014 0.000 0.628 64 A CB -1.596 17.395 19.000 -0.015 0.000 0.814 64 A HN 1.233 nan 8.150 nan 0.000 0.444 65 A N 0.291 123.111 122.820 0.001 0.000 1.859 65 A HA -0.246 4.071 4.320 -0.004 0.000 0.217 65 A C 1.898 179.487 177.584 0.009 0.000 1.198 65 A CA 1.896 53.937 52.037 0.006 0.000 0.629 65 A CB -0.745 18.259 19.000 0.007 0.000 0.830 65 A HN 0.636 nan 8.150 nan 0.000 0.446 66 E N -0.825 119.380 120.200 0.008 0.000 2.110 66 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 66 E C 2.228 178.832 176.600 0.008 0.000 0.988 66 E CA 1.278 57.684 56.400 0.011 0.000 0.804 66 E CB -0.232 29.475 29.700 0.012 0.000 0.745 66 E HN 0.679 nan 8.360 nan 0.000 0.458 67 R N 1.388 121.889 120.500 0.002 0.000 2.080 67 R HA -0.225 4.112 4.340 -0.004 0.000 0.236 67 R C 1.998 178.303 176.300 0.007 0.000 1.137 67 R CA 1.781 57.880 56.100 -0.001 0.000 0.943 67 R CB -0.077 30.219 30.300 -0.006 0.000 0.846 67 R HN -0.036 nan 8.270 nan 0.000 0.431 68 E N 0.530 120.738 120.200 0.012 0.000 2.110 68 E HA -0.163 4.184 4.350 -0.004 0.000 0.193 68 E C 1.752 178.367 176.600 0.025 0.000 0.988 68 E CA 1.086 57.499 56.400 0.021 0.000 0.804 68 E CB -0.067 29.645 29.700 0.020 0.000 0.745 68 E HN 0.195 nan 8.360 nan 0.000 0.458 69 K N 0.390 120.804 120.400 0.022 0.000 2.026 69 K HA -0.121 4.196 4.320 -0.004 0.000 0.208 69 K C 2.052 178.672 176.600 0.034 0.000 1.048 69 K CA 1.206 57.508 56.287 0.026 0.000 0.929 69 K CB -0.331 32.183 32.500 0.023 0.000 0.713 69 K HN 0.191 nan 8.250 nan 0.000 0.439 70 I N 1.105 121.691 120.570 0.027 0.000 2.252 70 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 70 I C 2.362 178.508 176.117 0.049 0.000 1.102 70 I CA 0.789 62.106 61.300 0.028 0.000 1.385 70 I CB -0.178 37.819 38.000 -0.006 0.000 1.064 70 I HN 0.072 nan 8.210 nan 0.000 0.414 71 L N 0.420 121.666 121.223 0.038 0.000 2.083 71 L HA -0.144 4.194 4.340 -0.004 0.000 0.209 71 L C 2.614 179.551 176.870 0.111 0.000 1.083 71 L CA 1.491 56.374 54.840 0.073 0.000 0.752 71 L CB -0.965 41.123 42.059 0.048 0.000 0.899 71 L HN 0.353 nan 8.230 nan 0.000 0.433 72 G N -0.450 108.397 108.800 0.077 0.000 2.404 72 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.215 72 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.215 72 G C 1.102 176.041 174.900 0.065 0.000 1.174 72 G CA 0.763 45.900 45.100 0.062 0.000 0.780 72 G HN 0.312 nan 8.290 nan 0.000 0.537 73 D N -0.052 120.395 120.400 0.078 0.000 2.183 73 D HA -0.047 4.590 4.640 -0.004 0.000 0.203 73 D C 1.922 178.273 176.300 0.085 0.000 0.969 73 D CA 0.265 54.310 54.000 0.076 0.000 0.842 73 D CB -0.284 40.566 40.800 0.083 0.000 0.957 73 D HN 0.280 nan 8.370 nan 0.000 0.484 74 F N 1.900 121.833 119.950 -0.029 0.000 2.060 74 F HA -0.134 4.391 4.527 -0.004 0.000 0.295 74 F C 1.842 177.617 175.800 -0.042 0.000 1.120 74 F CA 1.361 59.328 58.000 -0.055 0.000 1.205 74 F CB -0.410 38.525 39.000 -0.108 0.000 0.986 74 F HN -0.142 nan 8.300 nan 0.000 0.470 75 N N -0.348 118.386 118.700 0.058 0.000 2.223 75 N HA -0.221 4.517 4.740 -0.004 0.000 0.185 75 N C 1.699 177.162 175.510 -0.077 0.000 1.016 75 N CA 1.071 54.109 53.050 -0.020 0.000 0.863 75 N CB -0.281 38.233 38.487 0.045 0.000 0.983 75 N HN 0.249 nan 8.380 nan 0.000 0.429 76 Q N 1.098 120.868 119.800 -0.051 0.000 2.030 76 Q HA -0.028 4.310 4.340 -0.004 0.000 0.204 76 Q C 1.981 177.928 176.000 -0.089 0.000 0.986 76 Q CA 2.025 57.803 55.803 -0.042 0.000 0.843 76 Q CB -0.676 28.060 28.738 -0.003 0.000 0.904 76 Q HN 0.391 nan 8.270 nan 0.000 0.420 77 A N 0.077 122.802 122.820 -0.158 0.000 1.940 77 A HA -0.156 4.161 4.320 -0.004 0.000 0.219 77 A C 2.172 179.532 177.584 -0.373 0.000 1.176 77 A CA 1.623 53.483 52.037 -0.296 0.000 0.631 77 A CB -0.848 17.915 19.000 -0.394 0.000 0.814 77 A HN 0.459 nan 8.150 nan 0.000 0.446 78 L N -0.930 120.063 121.223 -0.383 0.000 2.046 78 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 78 L C 3.102 179.868 176.870 -0.172 0.000 1.077 78 L CA 1.025 55.686 54.840 -0.297 0.000 0.747 78 L CB -0.714 41.191 42.059 -0.258 0.000 0.896 78 L HN 0.430 nan 8.230 nan 0.000 0.432 79 A N 0.414 123.159 122.820 -0.126 0.000 1.858 79 A HA -0.239 4.079 4.320 -0.004 0.000 0.216 79 A C 1.920 179.469 177.584 -0.058 0.000 1.190 79 A CA 2.097 54.091 52.037 -0.070 0.000 0.617 79 A CB -0.651 18.324 19.000 -0.042 0.000 0.827 79 A HN 0.377 nan 8.150 nan 0.000 0.443 80 D N -0.579 119.791 120.400 -0.050 0.000 2.182 80 D HA -0.119 4.519 4.640 -0.004 0.000 0.201 80 D C 2.097 178.389 176.300 -0.012 0.000 0.986 80 D CA 2.064 56.062 54.000 -0.003 0.000 0.847 80 D CB -0.466 40.384 40.800 0.083 0.000 0.942 80 D HN 0.681 nan 8.370 nan 0.000 0.467 81 T N -4.373 110.139 114.554 -0.070 0.000 3.034 81 T HA 0.346 4.693 4.350 -0.004 0.000 0.248 81 T C 1.765 176.424 174.700 -0.069 0.000 1.040 81 T CA 0.791 62.847 62.100 -0.073 0.000 1.107 81 T CB 0.611 69.382 68.868 -0.160 0.000 0.932 81 T HN 0.196 nan 8.240 nan 0.000 0.474 82 G N 1.593 110.341 108.800 -0.087 0.000 2.141 82 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.242 82 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.242 82 G C -0.046 174.785 174.900 -0.114 0.000 0.982 82 G CA 0.072 45.125 45.100 -0.079 0.000 0.662 82 G HN 0.644 nan 8.290 nan 0.000 0.527 83 L N 0.545 121.689 121.223 -0.132 0.000 2.439 83 L HA 0.337 4.675 4.340 -0.004 0.000 0.269 83 L C 1.101 177.870 176.870 -0.167 0.000 1.179 83 L CA -0.063 54.689 54.840 -0.147 0.000 0.828 83 L CB 0.470 42.469 42.059 -0.099 0.000 1.106 83 L HN 0.059 nan 8.230 nan 0.000 0.467 84 K N 1.723 121.965 120.400 -0.265 0.000 2.148 84 K HA 0.506 4.823 4.320 -0.004 0.000 0.239 84 K C -0.785 175.783 176.600 -0.054 0.000 1.018 84 K CA -0.700 55.462 56.287 -0.209 0.000 0.923 84 K CB 1.853 34.106 32.500 -0.411 0.000 1.117 84 K HN 0.252 nan 8.250 nan 0.000 0.477 85 V N 2.940 122.873 119.914 0.031 0.000 2.315 85 V HA 0.132 4.249 4.120 -0.004 0.000 0.265 85 V C -2.031 174.108 176.094 0.076 0.000 1.019 85 V CA -1.146 61.234 62.300 0.134 0.000 0.824 85 V CB 0.922 32.910 31.823 0.276 0.000 1.072 85 V HN 0.617 nan 8.190 nan 0.000 0.448 86 P HA 0.096 nan 4.420 nan 0.000 0.235 86 P C 0.259 177.580 177.300 0.035 0.000 1.177 86 P CA 0.708 63.852 63.100 0.073 0.000 0.785 86 P CB 0.551 32.332 31.700 0.135 0.000 0.885 87 M N -0.126 119.456 119.600 -0.030 0.000 2.484 87 M HA 0.403 4.880 4.480 -0.004 0.000 0.289 87 M C -2.126 174.009 176.300 -0.274 0.000 1.206 87 M CA -0.979 54.222 55.300 -0.164 0.000 0.892 87 M CB 2.610 35.018 32.600 -0.320 0.000 1.712 87 M HN -0.414 nan 8.290 nan 0.000 0.462 88 V N 1.920 121.631 119.914 -0.338 0.000 2.876 88 V HA 0.834 4.952 4.120 -0.004 0.000 0.312 88 V C -0.428 175.290 176.094 -0.627 0.000 1.085 88 V CA -0.443 61.542 62.300 -0.526 0.000 0.945 88 V CB 2.241 33.820 31.823 -0.408 0.000 1.017 88 V HN 0.989 nan 8.190 nan 0.000 0.428 89 T N 1.400 115.581 114.554 -0.621 0.000 2.864 89 T HA 0.609 4.957 4.350 -0.004 0.000 0.299 89 T C -0.850 173.653 174.700 -0.328 0.000 1.166 89 T CA -0.233 61.465 62.100 -0.671 0.000 1.007 89 T CB 2.036 70.542 68.868 -0.604 0.000 1.219 89 T HN 0.759 nan 8.240 nan 0.000 0.506 90 T N 3.259 117.691 114.554 -0.203 0.000 2.859 90 T HA 0.438 4.786 4.350 -0.004 0.000 0.281 90 T C -0.205 174.505 174.700 0.016 0.000 1.005 90 T CA -0.773 61.317 62.100 -0.017 0.000 1.025 90 T CB 0.970 69.852 68.868 0.023 0.000 0.977 90 T HN 0.537 nan 8.240 nan 0.000 0.458 91 N N 3.006 121.653 118.700 -0.089 0.000 2.415 91 N HA 0.157 4.894 4.740 -0.004 0.000 0.246 91 N C -0.441 174.738 175.510 -0.552 0.000 1.078 91 N CA -0.327 52.423 53.050 -0.501 0.000 0.942 91 N CB 0.121 38.227 38.487 -0.636 0.000 1.140 91 N HN 0.586 nan 8.380 nan 0.000 0.501 92 L N 4.709 125.569 121.223 -0.604 0.000 3.154 92 L HA 0.282 4.619 4.340 -0.004 0.000 0.266 92 L C -0.010 176.507 176.870 -0.588 0.000 1.300 92 L CA -0.182 54.072 54.840 -0.978 0.000 1.028 92 L CB -0.348 41.202 42.059 -0.848 0.000 1.412 92 L HN 0.518 nan 8.230 nan 0.000 0.564 93 F N -5.337 114.479 119.950 -0.225 0.000 2.897 93 F HA 0.257 4.782 4.527 -0.004 0.000 0.364 93 F C 1.662 177.514 175.800 0.087 0.000 0.940 93 F CA -0.183 57.779 58.000 -0.064 0.000 1.106 93 F CB -0.200 38.708 39.000 -0.154 0.000 1.034 93 F HN -0.150 nan 8.300 nan 0.000 0.583 94 S N -0.575 115.038 115.700 -0.146 0.000 2.388 94 S HA -0.043 4.425 4.470 -0.004 0.000 0.223 94 S C 0.585 175.192 174.600 0.011 0.000 1.034 94 S CA 0.624 58.828 58.200 0.006 0.000 0.963 94 S CB -0.638 62.506 63.200 -0.093 0.000 0.827 94 S HN 0.547 nan 8.310 nan 0.000 0.481 95 H N 2.873 121.890 119.070 -0.088 0.000 2.897 95 H HA 0.103 4.657 4.556 -0.004 0.000 0.347 95 H C -1.935 173.284 175.328 -0.183 0.000 1.068 95 H CA -1.109 54.772 56.048 -0.280 0.000 1.426 95 H CB 0.715 30.083 29.762 -0.657 0.000 1.410 95 H HN -0.106 nan 8.280 nan 0.000 0.597 96 P HA -0.220 nan 4.420 nan 0.000 0.218 96 P C 1.501 178.785 177.300 -0.028 0.000 1.146 96 P CA 0.848 63.858 63.100 -0.151 0.000 0.813 96 P CB 0.129 31.676 31.700 -0.254 0.000 0.778 97 V N -1.393 118.549 119.914 0.046 0.000 2.594 97 V HA -0.177 3.941 4.120 -0.004 0.000 0.253 97 V C 1.339 177.327 176.094 -0.176 0.000 1.069 97 V CA 1.598 63.795 62.300 -0.172 0.000 1.082 97 V CB -0.942 30.636 31.823 -0.409 0.000 0.680 97 V HN 0.037 nan 8.190 nan 0.000 0.469 98 F N 0.715 120.730 119.950 0.109 0.000 2.663 98 F HA 0.169 4.694 4.527 -0.004 0.000 0.299 98 F C 1.974 177.791 175.800 0.029 0.000 1.143 98 F CA 0.024 58.064 58.000 0.067 0.000 1.387 98 F CB -0.158 38.872 39.000 0.050 0.000 1.019 98 F HN 0.219 nan 8.300 nan 0.000 0.523 99 K N -0.146 120.339 120.400 0.141 0.000 2.209 99 K HA -0.212 4.105 4.320 -0.004 0.000 0.204 99 K C 0.789 177.424 176.600 0.059 0.000 1.048 99 K CA 1.998 58.328 56.287 0.073 0.000 0.940 99 K CB -0.160 32.359 32.500 0.031 0.000 0.729 99 K HN 0.211 nan 8.250 nan 0.000 0.451 100 D N 0.137 120.588 120.400 0.084 0.000 2.431 100 D HA 0.198 4.836 4.640 -0.004 0.000 0.213 100 D C 0.035 176.378 176.300 0.072 0.000 1.130 100 D CA 0.609 54.645 54.000 0.060 0.000 0.834 100 D CB 1.013 41.853 40.800 0.068 0.000 0.985 100 D HN 0.468 nan 8.370 nan 0.000 0.504 101 G N -1.928 106.938 108.800 0.111 0.000 2.354 101 G HA2 0.289 4.246 3.960 -0.004 0.000 0.582 101 G HA3 0.289 4.246 3.960 -0.004 0.000 0.582 101 G C 0.424 175.440 174.900 0.193 0.000 1.316 101 G CA -0.345 44.801 45.100 0.076 0.000 0.995 101 G HN 0.261 nan 8.290 nan 0.000 0.573 102 G N -1.201 107.642 108.800 0.072 0.000 2.529 102 G HA2 0.447 4.404 3.960 -0.004 0.000 0.220 102 G HA3 0.447 4.404 3.960 -0.004 0.000 0.220 102 G C 1.381 176.448 174.900 0.278 0.000 1.976 102 G CA 0.990 46.144 45.100 0.091 0.000 0.789 102 G HN 0.521 nan 8.290 nan 0.000 0.695 103 F N 2.239 122.209 119.950 0.035 0.000 2.192 103 F HA -0.047 4.477 4.527 -0.004 0.000 0.301 103 F C 2.770 178.615 175.800 0.075 0.000 1.079 103 F CA 1.576 59.608 58.000 0.054 0.000 1.303 103 F CB -0.939 38.085 39.000 0.040 0.000 1.024 103 F HN 0.301 nan 8.300 nan 0.000 0.494 104 T N -4.042 110.677 114.554 0.276 0.000 3.228 104 T HA 0.226 4.574 4.350 -0.004 0.000 0.278 104 T C 0.536 175.352 174.700 0.193 0.000 1.014 104 T CA -0.146 62.088 62.100 0.223 0.000 0.904 104 T CB -0.287 68.748 68.868 0.278 0.000 1.110 104 T HN -0.007 nan 8.240 nan 0.000 0.541 105 S N 1.326 117.137 115.700 0.186 0.000 2.558 105 S HA 0.118 4.585 4.470 -0.004 0.000 0.288 105 S C 1.358 176.039 174.600 0.134 0.000 1.318 105 S CA -0.427 57.870 58.200 0.162 0.000 1.056 105 S CB 0.181 63.493 63.200 0.187 0.000 0.853 105 S HN 0.455 nan 8.310 nan 0.000 0.505 106 N N 2.426 121.193 118.700 0.113 0.000 2.166 106 N HA -0.065 4.673 4.740 -0.004 0.000 0.186 106 N C 0.279 175.837 175.510 0.080 0.000 1.019 106 N CA 0.686 53.791 53.050 0.092 0.000 0.856 106 N CB -0.310 38.225 38.487 0.081 0.000 0.993 106 N HN 0.699 nan 8.380 nan 0.000 0.426 107 D N 0.778 121.227 120.400 0.081 0.000 2.371 107 D HA -0.021 4.616 4.640 -0.004 0.000 0.256 107 D C 1.063 177.414 176.300 0.086 0.000 1.193 107 D CA -0.022 54.021 54.000 0.072 0.000 0.881 107 D CB 0.863 41.701 40.800 0.064 0.000 1.143 107 D HN 0.084 nan 8.370 nan 0.000 0.473 108 R N 2.410 122.953 120.500 0.070 0.000 2.115 108 R HA -0.144 4.193 4.340 -0.004 0.000 0.230 108 R C 2.054 178.406 176.300 0.086 0.000 1.111 108 R CA 1.553 57.696 56.100 0.072 0.000 0.976 108 R CB 0.042 30.372 30.300 0.051 0.000 0.870 108 R HN 0.496 nan 8.270 nan 0.000 0.445 109 S N -0.130 115.616 115.700 0.077 0.000 2.428 109 S HA -0.048 4.420 4.470 -0.004 0.000 0.230 109 S C 1.921 176.604 174.600 0.138 0.000 1.014 109 S CA 0.688 58.938 58.200 0.084 0.000 0.957 109 S CB -0.217 63.009 63.200 0.044 0.000 0.784 109 S HN 0.363 nan 8.310 nan 0.000 0.499 110 I N 1.544 122.205 120.570 0.151 0.000 2.439 110 I HA -0.074 4.094 4.170 -0.004 0.000 0.251 110 I C 2.922 179.230 176.117 0.318 0.000 1.139 110 I CA 0.817 62.262 61.300 0.242 0.000 1.438 110 I CB -0.282 37.828 38.000 0.184 0.000 1.085 110 I HN 0.243 nan 8.210 nan 0.000 0.427 111 R N 0.875 121.514 120.500 0.232 0.000 2.081 111 R HA -0.107 4.230 4.340 -0.004 0.000 0.235 111 R C 2.427 178.848 176.300 0.202 0.000 1.131 111 R CA 1.198 57.433 56.100 0.224 0.000 0.960 111 R CB -0.416 29.974 30.300 0.150 0.000 0.856 111 R HN 0.365 nan 8.270 nan 0.000 0.436 112 R N 0.011 120.612 120.500 0.168 0.000 2.081 112 R HA -0.117 4.220 4.340 -0.004 0.000 0.235 112 R C 2.166 178.589 176.300 0.205 0.000 1.131 112 R CA 1.559 57.743 56.100 0.140 0.000 0.960 112 R CB -0.442 29.926 30.300 0.113 0.000 0.856 112 R HN 0.207 nan 8.270 nan 0.000 0.436 113 F N 1.344 121.369 119.950 0.126 0.000 2.102 113 F HA -0.205 4.319 4.527 -0.004 0.000 0.298 113 F C 2.348 178.298 175.800 0.250 0.000 1.105 113 F CA 1.429 59.518 58.000 0.149 0.000 1.239 113 F CB -0.145 38.923 39.000 0.113 0.000 0.991 113 F HN 0.018 nan 8.300 nan 0.000 0.474 114 A N 0.367 123.343 122.820 0.261 0.000 1.902 114 A HA -0.194 4.123 4.320 -0.004 0.000 0.217 114 A C 2.022 179.707 177.584 0.168 0.000 1.181 114 A CA 1.744 53.902 52.037 0.202 0.000 0.623 114 A CB -1.205 18.006 19.000 0.353 0.000 0.818 114 A HN 0.509 nan 8.150 nan 0.000 0.443 115 L N -0.206 121.155 121.223 0.230 0.000 2.017 115 L HA -0.026 4.312 4.340 -0.004 0.000 0.208 115 L C 2.662 179.539 176.870 0.010 0.000 1.073 115 L CA 2.236 57.173 54.840 0.162 0.000 0.745 115 L CB -0.981 41.065 42.059 -0.022 0.000 0.894 115 L HN 0.339 nan 8.230 nan 0.000 0.432 116 A N -0.644 122.157 122.820 -0.033 0.000 1.908 116 A HA -0.281 4.037 4.320 -0.004 0.000 0.218 116 A C 2.453 180.000 177.584 -0.060 0.000 1.181 116 A CA 2.012 53.999 52.037 -0.083 0.000 0.627 116 A CB -0.647 18.371 19.000 0.030 0.000 0.818 116 A HN 0.505 nan 8.150 nan 0.000 0.445 117 K N -0.485 119.834 120.400 -0.135 0.000 2.063 117 K HA -0.129 4.188 4.320 -0.004 0.000 0.208 117 K C 1.855 178.458 176.600 0.006 0.000 1.048 117 K CA 1.731 57.942 56.287 -0.127 0.000 0.928 117 K CB -0.284 32.049 32.500 -0.277 0.000 0.713 117 K HN 0.264 nan 8.250 nan 0.000 0.442 118 V N 1.447 121.381 119.914 0.034 0.000 2.270 118 V HA -0.251 3.867 4.120 -0.004 0.000 0.245 118 V C 2.252 178.330 176.094 -0.027 0.000 1.043 118 V CA 1.636 64.005 62.300 0.115 0.000 1.014 118 V CB -0.352 31.617 31.823 0.243 0.000 0.645 118 V HN 0.308 nan 8.190 nan 0.000 0.447 119 L N -0.699 120.425 121.223 -0.166 0.000 2.042 119 L HA -0.244 4.094 4.340 -0.004 0.000 0.210 119 L C 2.473 179.162 176.870 -0.302 0.000 1.076 119 L CA 2.042 56.643 54.840 -0.397 0.000 0.749 119 L CB -0.850 40.809 42.059 -0.667 0.000 0.893 119 L HN 0.422 nan 8.230 nan 0.000 0.432 120 H N -1.421 117.595 119.070 -0.090 0.000 2.457 120 H HA -0.119 4.434 4.556 -0.004 0.000 0.294 120 H C 2.061 177.416 175.328 0.044 0.000 1.064 120 H CA 1.118 57.159 56.048 -0.011 0.000 1.330 120 H CB 0.076 29.825 29.762 -0.021 0.000 1.395 120 H HN 0.254 nan 8.280 nan 0.000 0.541 121 N N 0.394 119.193 118.700 0.165 0.000 2.270 121 N HA -0.062 4.676 4.740 -0.004 0.000 0.181 121 N C 1.535 177.153 175.510 0.179 0.000 1.016 121 N CA 0.586 53.767 53.050 0.219 0.000 0.870 121 N CB 0.009 38.682 38.487 0.309 0.000 0.979 121 N HN 0.317 nan 8.380 nan 0.000 0.431 122 I N 0.278 120.816 120.570 -0.052 0.000 2.315 122 I HA -0.223 3.945 4.170 -0.004 0.000 0.248 122 I C 1.316 177.415 176.117 -0.030 0.000 1.117 122 I CA 0.929 62.123 61.300 -0.177 0.000 1.404 122 I CB -0.216 37.671 38.000 -0.189 0.000 1.071 122 I HN 0.118 nan 8.210 nan 0.000 0.419 123 D N 0.822 121.299 120.400 0.129 0.000 2.097 123 D HA -0.187 4.451 4.640 -0.004 0.000 0.195 123 D C 2.050 178.347 176.300 -0.005 0.000 0.989 123 D CA 1.202 55.260 54.000 0.096 0.000 0.827 123 D CB -0.346 40.601 40.800 0.246 0.000 0.966 123 D HN 0.198 nan 8.370 nan 0.000 0.456 124 L N 0.857 122.126 121.223 0.077 0.000 2.083 124 L HA -0.085 4.252 4.340 -0.004 0.000 0.209 124 L C 2.134 179.050 176.870 0.077 0.000 1.083 124 L CA 1.762 56.663 54.840 0.102 0.000 0.752 124 L CB -0.600 41.559 42.059 0.166 0.000 0.899 124 L HN -0.033 nan 8.230 nan 0.000 0.433 125 A N -0.197 122.660 122.820 0.063 0.000 1.865 125 A HA -0.187 4.130 4.320 -0.004 0.000 0.217 125 A C 2.482 180.029 177.584 -0.062 0.000 1.191 125 A CA 2.231 54.298 52.037 0.050 0.000 0.623 125 A CB -1.375 17.734 19.000 0.181 0.000 0.826 125 A HN 0.602 nan 8.150 nan 0.000 0.444 126 A N -0.679 121.982 122.820 -0.264 0.000 1.851 126 A HA -0.241 4.077 4.320 -0.004 0.000 0.216 126 A C 2.007 179.473 177.584 -0.197 0.000 1.195 126 A CA 1.949 53.735 52.037 -0.418 0.000 0.622 126 A CB -0.817 17.459 19.000 -1.208 0.000 0.831 126 A HN 0.642 nan 8.150 nan 0.000 0.444 127 E N -1.106 119.015 120.200 -0.132 0.000 2.147 127 E HA -0.241 4.107 4.350 -0.004 0.000 0.199 127 E C 1.957 178.576 176.600 0.031 0.000 1.005 127 E CA 1.718 58.106 56.400 -0.019 0.000 0.810 127 E CB -0.154 29.562 29.700 0.026 0.000 0.736 127 E HN 0.541 nan 8.360 nan 0.000 0.460 128 M N -1.671 117.968 119.600 0.066 0.000 2.419 128 M HA 0.031 4.508 4.480 -0.004 0.000 0.264 128 M C 1.596 177.940 176.300 0.073 0.000 1.082 128 M CA 1.321 56.693 55.300 0.120 0.000 1.119 128 M CB 0.197 32.927 32.600 0.217 0.000 1.398 128 M HN 0.344 nan 8.290 nan 0.000 0.453 129 G N 0.743 109.562 108.800 0.030 0.000 2.130 129 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.216 129 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.216 129 G C 0.242 175.154 174.900 0.020 0.000 0.999 129 G CA 0.122 45.233 45.100 0.017 0.000 0.686 129 G HN 0.759 nan 8.290 nan 0.000 0.515 130 A N 0.051 122.884 122.820 0.022 0.000 2.445 130 A HA 0.635 4.952 4.320 -0.004 0.000 0.242 130 A C 1.213 178.815 177.584 0.029 0.000 1.075 130 A CA 0.911 52.963 52.037 0.024 0.000 0.777 130 A CB 0.286 19.294 19.000 0.014 0.000 1.013 130 A HN 0.935 nan 8.150 nan 0.000 0.493 131 E N 0.383 120.607 120.200 0.040 0.000 2.413 131 E HA 0.112 4.459 4.350 -0.004 0.000 0.203 131 E C -0.238 176.408 176.600 0.078 0.000 0.957 131 E CA 0.490 56.916 56.400 0.043 0.000 0.950 131 E CB 0.261 29.978 29.700 0.028 0.000 0.957 131 E HN 0.452 nan 8.360 nan 0.000 0.497 132 T N 0.887 115.492 114.554 0.085 0.000 2.861 132 T HA 0.416 4.764 4.350 -0.004 0.000 0.287 132 T C -1.684 173.065 174.700 0.081 0.000 1.003 132 T CA -0.599 61.565 62.100 0.106 0.000 0.977 132 T CB 1.411 70.326 68.868 0.078 0.000 0.996 132 T HN 0.119 nan 8.240 nan 0.000 0.448 133 F N 3.721 123.669 119.950 -0.003 0.000 2.403 133 F HA 0.624 5.148 4.527 -0.004 0.000 0.355 133 F C -0.602 175.185 175.800 -0.022 0.000 1.119 133 F CA -0.717 57.266 58.000 -0.028 0.000 1.007 133 F CB 0.723 39.737 39.000 0.023 0.000 1.194 133 F HN 0.284 nan 8.300 nan 0.000 0.443 134 V N 7.241 126.870 119.914 -0.473 0.000 2.567 134 V HA 0.349 4.466 4.120 -0.004 0.000 0.289 134 V C -0.003 175.894 176.094 -0.329 0.000 1.049 134 V CA -0.414 61.702 62.300 -0.307 0.000 0.969 134 V CB 1.737 33.373 31.823 -0.312 0.000 0.995 134 V HN 0.717 nan 8.190 nan 0.000 0.471 135 M N 5.324 124.877 119.600 -0.078 0.000 2.022 135 M HA 0.279 4.756 4.480 -0.004 0.000 0.298 135 M C -1.456 174.878 176.300 0.055 0.000 0.909 135 M CA -0.184 55.096 55.300 -0.033 0.000 0.914 135 M CB 1.529 34.151 32.600 0.036 0.000 1.486 135 M HN 0.760 nan 8.290 nan 0.000 0.415 136 W N 3.787 125.009 121.300 -0.130 0.000 2.291 136 W HA 0.617 5.275 4.660 -0.004 0.000 0.312 136 W C 0.107 176.539 176.519 -0.144 0.000 1.061 136 W CA -0.888 56.389 57.345 -0.112 0.000 1.296 136 W CB 1.154 30.542 29.460 -0.121 0.000 1.223 136 W HN 0.705 nan 8.180 nan 0.000 0.421 137 G N 4.282 112.756 108.800 -0.543 0.000 3.101 137 G HA2 0.292 4.250 3.960 -0.004 0.000 0.272 137 G HA3 0.292 4.250 3.960 -0.004 0.000 0.272 137 G C 0.920 175.204 174.900 -1.027 0.000 0.801 137 G CA 0.039 44.759 45.100 -0.633 0.000 1.978 137 G HN 0.871 nan 8.290 nan 0.000 0.591 138 G N 1.497 109.287 108.800 -1.683 0.000 2.432 138 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.219 138 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.219 138 G C 1.636 176.047 174.900 -0.815 0.000 1.135 138 G CA 0.126 44.086 45.100 -1.899 0.000 0.767 138 G HN 0.480 nan 8.290 nan 0.000 0.550 139 R N 0.446 120.632 120.500 -0.522 0.000 2.393 139 R HA 0.133 4.471 4.340 -0.004 0.000 0.244 139 R C -0.380 175.754 176.300 -0.276 0.000 0.920 139 R CA -0.070 55.856 56.100 -0.291 0.000 1.076 139 R CB 0.464 30.693 30.300 -0.118 0.000 1.119 139 R HN 0.243 nan 8.270 nan 0.000 0.524 140 E N 1.612 121.609 120.200 -0.339 0.000 2.029 140 E HA 0.382 4.730 4.350 -0.004 0.000 0.276 140 E C 0.656 176.854 176.600 -0.670 0.000 1.163 140 E CA -0.001 56.233 56.400 -0.277 0.000 0.909 140 E CB 0.887 30.513 29.700 -0.124 0.000 1.046 140 E HN 0.384 nan 8.360 nan 0.000 0.406 141 G N 1.086 109.386 108.800 -0.833 0.000 2.399 141 G HA2 0.396 4.353 3.960 -0.004 0.000 0.256 141 G HA3 0.396 4.353 3.960 -0.004 0.000 0.256 141 G C -1.023 173.515 174.900 -0.603 0.000 1.236 141 G CA -0.005 44.318 45.100 -1.295 0.000 0.914 141 G HN 0.663 nan 8.290 nan 0.000 0.482 142 S N -1.639 113.802 115.700 -0.431 0.000 2.588 142 S HA 0.677 5.145 4.470 -0.004 0.000 0.269 142 S C -0.150 174.283 174.600 -0.279 0.000 1.157 142 S CA -0.021 58.038 58.200 -0.235 0.000 0.824 142 S CB 2.190 65.337 63.200 -0.089 0.000 1.126 142 S HN 0.517 nan 8.310 nan 0.000 0.464 143 E N -0.374 119.585 120.200 -0.401 0.000 2.251 143 E HA 0.320 4.667 4.350 -0.004 0.000 0.194 143 E C -0.859 175.321 176.600 -0.700 0.000 0.964 143 E CA 0.708 56.712 56.400 -0.660 0.000 0.868 143 E CB 0.107 29.182 29.700 -1.042 0.000 0.828 143 E HN 0.657 nan 8.360 nan 0.000 0.481 144 Y N 0.149 120.443 120.300 -0.010 0.000 2.429 144 Y HA 0.261 4.808 4.550 -0.004 0.000 0.342 144 Y C 0.696 176.608 175.900 0.020 0.000 1.004 144 Y CA -1.121 56.982 58.100 0.005 0.000 1.075 144 Y CB 1.456 39.921 38.460 0.008 0.000 1.214 144 Y HN -0.187 nan 8.280 nan 0.000 0.455 145 D N 2.024 122.525 120.400 0.167 0.000 2.219 145 D HA -0.072 4.566 4.640 -0.004 0.000 0.205 145 D C 1.849 178.220 176.300 0.118 0.000 0.970 145 D CA 1.208 55.278 54.000 0.116 0.000 0.851 145 D CB -0.164 40.688 40.800 0.088 0.000 0.943 145 D HN 0.909 nan 8.370 nan 0.000 0.488 146 G N -0.147 108.728 108.800 0.124 0.000 3.233 146 G HA2 -0.009 3.949 3.960 -0.004 0.000 0.227 146 G HA3 -0.009 3.949 3.960 -0.004 0.000 0.227 146 G C 1.424 176.387 174.900 0.105 0.000 1.175 146 G CA -0.155 45.002 45.100 0.094 0.000 0.781 146 G HN 0.077 nan 8.290 nan 0.000 0.542 147 S N -0.057 115.726 115.700 0.139 0.000 2.447 147 S HA 0.094 4.562 4.470 -0.004 0.000 0.233 147 S C 1.009 175.682 174.600 0.122 0.000 1.006 147 S CA 0.813 59.095 58.200 0.138 0.000 0.957 147 S CB 0.107 63.402 63.200 0.159 0.000 0.773 147 S HN 0.180 nan 8.310 nan 0.000 0.507 148 K N 1.184 121.663 120.400 0.131 0.000 2.443 148 K HA 0.289 4.607 4.320 -0.004 0.000 0.251 148 K C -1.400 175.251 176.600 0.085 0.000 0.972 148 K CA -0.690 55.676 56.287 0.132 0.000 0.833 148 K CB 1.340 33.984 32.500 0.240 0.000 1.317 148 K HN -0.069 nan 8.250 nan 0.000 0.441 149 D N 2.736 123.167 120.400 0.052 0.000 2.359 149 D HA 0.159 4.797 4.640 -0.004 0.000 0.230 149 D C 0.930 177.213 176.300 -0.028 0.000 1.118 149 D CA -0.246 53.765 54.000 0.018 0.000 0.844 149 D CB 0.798 41.606 40.800 0.012 0.000 1.059 149 D HN 0.398 nan 8.370 nan 0.000 0.493 150 L N 3.384 124.583 121.223 -0.041 0.000 2.093 150 L HA -0.104 4.233 4.340 -0.004 0.000 0.208 150 L C 2.498 179.280 176.870 -0.146 0.000 1.085 150 L CA 1.191 55.953 54.840 -0.129 0.000 0.755 150 L CB -0.397 41.629 42.059 -0.055 0.000 0.904 150 L HN 0.445 nan 8.230 nan 0.000 0.435 151 A N 0.282 123.059 122.820 -0.072 0.000 1.873 151 A HA -0.089 4.228 4.320 -0.004 0.000 0.215 151 A C 2.569 180.118 177.584 -0.058 0.000 1.186 151 A CA 1.582 53.587 52.037 -0.052 0.000 0.616 151 A CB -0.710 18.277 19.000 -0.023 0.000 0.823 151 A HN 0.357 nan 8.150 nan 0.000 0.442 152 A N -0.097 122.694 122.820 -0.049 0.000 1.933 152 A HA 0.174 4.491 4.320 -0.004 0.000 0.218 152 A C 2.484 180.036 177.584 -0.053 0.000 1.175 152 A CA 2.004 54.023 52.037 -0.031 0.000 0.628 152 A CB -1.004 17.990 19.000 -0.010 0.000 0.814 152 A HN 1.065 nan 8.150 nan 0.000 0.444 153 A N -0.171 122.570 122.820 -0.132 0.000 1.908 153 A HA -0.108 4.209 4.320 -0.004 0.000 0.218 153 A C 2.159 179.625 177.584 -0.197 0.000 1.181 153 A CA 1.680 53.583 52.037 -0.223 0.000 0.627 153 A CB -0.588 18.054 19.000 -0.598 0.000 0.818 153 A HN 0.492 nan 8.150 nan 0.000 0.445 154 L N -0.858 120.258 121.223 -0.178 0.000 2.131 154 L HA -0.112 4.225 4.340 -0.004 0.000 0.206 154 L C 2.025 178.953 176.870 0.098 0.000 1.087 154 L CA 1.065 55.897 54.840 -0.014 0.000 0.767 154 L CB -0.573 41.479 42.059 -0.011 0.000 0.917 154 L HN 0.266 nan 8.230 nan 0.000 0.441 155 D N -0.015 120.405 120.400 0.034 0.000 2.097 155 D HA -0.135 4.503 4.640 -0.004 0.000 0.195 155 D C 2.356 178.684 176.300 0.047 0.000 0.989 155 D CA 0.908 54.930 54.000 0.038 0.000 0.827 155 D CB -0.131 40.675 40.800 0.009 0.000 0.966 155 D HN 0.090 nan 8.370 nan 0.000 0.456 156 R N 0.110 120.632 120.500 0.037 0.000 2.096 156 R HA -0.053 4.285 4.340 -0.004 0.000 0.235 156 R C 2.185 178.536 176.300 0.085 0.000 1.127 156 R CA 0.504 56.631 56.100 0.044 0.000 0.968 156 R CB -0.772 29.560 30.300 0.054 0.000 0.861 156 R HN 0.271 nan 8.270 nan 0.000 0.440 157 M N 0.543 120.234 119.600 0.151 0.000 2.132 157 M HA -0.101 4.377 4.480 -0.004 0.000 0.263 157 M C 2.289 178.824 176.300 0.391 0.000 1.065 157 M CA 1.587 57.047 55.300 0.267 0.000 1.122 157 M CB -0.180 32.476 32.600 0.093 0.000 1.365 157 M HN -0.035 nan 8.290 nan 0.000 0.411 158 R N -0.081 120.655 120.500 0.394 0.000 2.080 158 R HA -0.234 4.103 4.340 -0.004 0.000 0.236 158 R C 2.239 178.574 176.300 0.058 0.000 1.137 158 R CA 2.261 58.487 56.100 0.211 0.000 0.943 158 R CB -0.588 29.735 30.300 0.038 0.000 0.846 158 R HN 0.640 nan 8.270 nan 0.000 0.431 159 E N -0.943 119.257 120.200 0.000 0.000 2.085 159 E HA -0.171 4.176 4.350 -0.004 0.000 0.194 159 E C 1.751 178.239 176.600 -0.188 0.000 0.994 159 E CA 1.547 57.903 56.400 -0.073 0.000 0.801 159 E CB -0.300 29.357 29.700 -0.072 0.000 0.743 159 E HN 0.562 nan 8.360 nan 0.000 0.453 160 G N 0.418 108.994 108.800 -0.374 0.000 2.404 160 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.214 160 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.214 160 G C 1.669 176.293 174.900 -0.460 0.000 1.189 160 G CA 0.788 45.323 45.100 -0.942 0.000 0.789 160 G HN 0.231 nan 8.290 nan 0.000 0.533 161 V N 1.300 121.207 119.914 -0.012 0.000 2.332 161 V HA -0.161 3.956 4.120 -0.004 0.000 0.248 161 V C 2.512 178.688 176.094 0.137 0.000 1.055 161 V CA 2.196 64.636 62.300 0.234 0.000 1.038 161 V CB -0.355 31.708 31.823 0.401 0.000 0.651 161 V HN 0.240 nan 8.190 nan 0.000 0.450 162 D N -0.420 120.030 120.400 0.083 0.000 2.149 162 D HA -0.093 4.545 4.640 -0.004 0.000 0.201 162 D C 2.327 178.701 176.300 0.124 0.000 0.972 162 D CA 1.523 55.606 54.000 0.138 0.000 0.835 162 D CB -0.144 40.698 40.800 0.070 0.000 0.966 162 D HN 0.399 nan 8.370 nan 0.000 0.476 163 T N 0.427 114.986 114.554 0.008 0.000 2.708 163 T HA -0.112 4.236 4.350 -0.004 0.000 0.266 163 T C 1.991 176.691 174.700 -0.001 0.000 1.037 163 T CA 1.495 63.584 62.100 -0.019 0.000 1.146 163 T CB -0.287 68.525 68.868 -0.095 0.000 0.865 163 T HN 0.164 nan 8.240 nan 0.000 0.435 164 A N 1.351 124.174 122.820 0.005 0.000 1.978 164 A HA 0.115 4.432 4.320 -0.004 0.000 0.220 164 A C 2.585 180.209 177.584 0.067 0.000 1.170 164 A CA 1.869 53.931 52.037 0.043 0.000 0.636 164 A CB -0.974 18.084 19.000 0.097 0.000 0.810 164 A HN 0.518 nan 8.150 nan 0.000 0.448 165 A N -0.605 122.249 122.820 0.056 0.000 1.897 165 A HA 0.210 4.527 4.320 -0.004 0.000 0.215 165 A C 2.405 179.874 177.584 -0.191 0.000 1.181 165 A CA 1.709 53.747 52.037 0.003 0.000 0.620 165 A CB -1.301 17.761 19.000 0.103 0.000 0.821 165 A HN 0.688 nan 8.150 nan 0.000 0.443 166 G N -1.625 107.017 108.800 -0.263 0.000 2.418 166 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.217 166 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.217 166 G C 1.550 176.352 174.900 -0.163 0.000 1.158 166 G CA 1.269 46.140 45.100 -0.382 0.000 0.771 166 G HN 0.572 nan 8.290 nan 0.000 0.545 167 Y N 1.337 121.530 120.300 -0.178 0.000 2.145 167 Y HA -0.090 4.457 4.550 -0.004 0.000 0.286 167 Y C 2.593 178.373 175.900 -0.201 0.000 1.145 167 Y CA 1.355 59.354 58.100 -0.167 0.000 1.148 167 Y CB -0.253 38.127 38.460 -0.133 0.000 0.981 167 Y HN 0.180 nan 8.280 nan 0.000 0.507 168 I N 0.321 120.803 120.570 -0.148 0.000 2.091 168 I HA -0.413 3.755 4.170 -0.004 0.000 0.239 168 I C 2.490 178.443 176.117 -0.272 0.000 1.061 168 I CA 1.996 63.190 61.300 -0.177 0.000 1.317 168 I CB -0.523 37.479 38.000 0.003 0.000 1.031 168 I HN 0.197 nan 8.210 nan 0.000 0.401 169 K N 0.572 120.840 120.400 -0.220 0.000 2.001 169 K HA -0.239 4.079 4.320 -0.004 0.000 0.214 169 K C 1.846 178.295 176.600 -0.253 0.000 1.050 169 K CA 2.147 58.310 56.287 -0.208 0.000 0.934 169 K CB -0.275 32.092 32.500 -0.223 0.000 0.718 169 K HN 0.254 nan 8.250 nan 0.000 0.443 170 D N 0.608 120.841 120.400 -0.279 0.000 2.133 170 D HA -0.169 4.469 4.640 -0.004 0.000 0.192 170 D C 1.592 177.655 176.300 -0.396 0.000 1.001 170 D CA 1.283 55.114 54.000 -0.282 0.000 0.844 170 D CB -0.039 40.624 40.800 -0.228 0.000 0.944 170 D HN 0.095 nan 8.370 nan 0.000 0.447 171 K N -0.321 119.682 120.400 -0.662 0.000 2.486 171 K HA 0.110 4.428 4.320 -0.004 0.000 0.194 171 K C 1.174 177.400 176.600 -0.624 0.000 1.033 171 K CA 0.625 56.418 56.287 -0.823 0.000 1.004 171 K CB 0.138 31.629 32.500 -1.682 0.000 0.798 171 K HN 0.224 nan 8.250 nan 0.000 0.495 172 G N 1.885 110.442 108.800 -0.406 0.000 2.273 172 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.280 172 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.280 172 G C -0.201 174.658 174.900 -0.069 0.000 1.047 172 G CA 0.067 45.049 45.100 -0.196 0.000 0.869 172 G HN 0.398 nan 8.290 nan 0.000 0.502 173 Y N -0.306 119.920 120.300 -0.123 0.000 2.326 173 Y HA 0.246 4.794 4.550 -0.003 0.000 0.333 173 Y C 0.928 176.794 175.900 -0.057 0.000 1.240 173 Y CA -0.894 57.154 58.100 -0.087 0.000 1.365 173 Y CB 0.715 39.110 38.460 -0.108 0.000 1.289 173 Y HN 0.112 nan 8.280 nan 0.000 0.548 174 N N 4.141 122.919 118.700 0.130 0.000 3.083 174 N HA 0.316 5.053 4.740 -0.004 0.000 0.260 174 N C -1.251 174.292 175.510 0.056 0.000 1.163 174 N CA 0.091 53.176 53.050 0.058 0.000 1.060 174 N CB 0.141 38.646 38.487 0.030 0.000 1.345 174 N HN 0.440 nan 8.380 nan 0.000 0.515 175 L N 0.541 121.811 121.223 0.078 0.000 2.409 175 L HA 0.543 4.881 4.340 -0.004 0.000 0.262 175 L C -0.017 176.923 176.870 0.116 0.000 0.992 175 L CA -0.777 54.121 54.840 0.097 0.000 0.817 175 L CB 2.696 44.825 42.059 0.116 0.000 1.350 175 L HN 0.058 nan 8.230 nan 0.000 0.411 176 R N 2.146 122.742 120.500 0.159 0.000 2.599 176 R HA 0.638 4.976 4.340 -0.004 0.000 0.295 176 R C -1.064 175.444 176.300 0.346 0.000 0.963 176 R CA -0.741 55.516 56.100 0.261 0.000 0.883 176 R CB 2.507 32.944 30.300 0.227 0.000 1.171 176 R HN 0.466 nan 8.270 nan 0.000 0.450 177 I N 1.988 122.774 120.570 0.360 0.000 2.396 177 I HA 0.348 4.515 4.170 -0.004 0.000 0.292 177 I C 0.083 176.349 176.117 0.250 0.000 0.999 177 I CA -0.339 61.160 61.300 0.332 0.000 1.310 177 I CB 1.646 39.830 38.000 0.306 0.000 1.404 177 I HN 0.585 nan 8.210 nan 0.000 0.496 178 A N 7.874 130.802 122.820 0.180 0.000 2.311 178 A HA 0.690 5.008 4.320 -0.004 0.000 0.306 178 A C -0.572 177.053 177.584 0.067 0.000 1.189 178 A CA -0.567 51.517 52.037 0.077 0.000 0.791 178 A CB 0.647 19.713 19.000 0.111 0.000 1.172 178 A HN 0.666 nan 8.150 nan 0.000 0.481 179 L N 1.456 122.718 121.223 0.066 0.000 2.371 179 L HA 0.449 4.787 4.340 -0.004 0.000 0.272 179 L C 0.580 177.518 176.870 0.112 0.000 1.124 179 L CA -0.191 54.709 54.840 0.099 0.000 0.816 179 L CB 1.050 43.184 42.059 0.125 0.000 1.129 179 L HN 0.813 nan 8.230 nan 0.000 0.448 180 E N 3.963 124.259 120.200 0.161 0.000 2.186 180 E HA 0.370 4.718 4.350 -0.004 0.000 0.255 180 E C -2.511 174.282 176.600 0.323 0.000 0.881 180 E CA -1.964 54.579 56.400 0.239 0.000 0.752 180 E CB 1.639 31.500 29.700 0.268 0.000 1.176 180 E HN 0.267 nan 8.360 nan 0.000 0.421 181 P HA 0.211 nan 4.420 nan 0.000 0.275 181 P C -1.344 176.124 177.300 0.280 0.000 1.228 181 P CA -0.354 62.875 63.100 0.214 0.000 0.786 181 P CB 0.798 32.602 31.700 0.173 0.000 0.927 182 K N 3.106 123.580 120.400 0.124 0.000 2.561 182 K HA 0.306 4.624 4.320 -0.004 0.000 0.254 182 K C -2.490 174.074 176.600 -0.060 0.000 0.942 182 K CA -1.749 54.515 56.287 -0.039 0.000 0.818 182 K CB 2.109 34.517 32.500 -0.154 0.000 1.306 182 K HN 0.051 nan 8.250 nan 0.000 0.435 183 P HA -0.083 nan 4.420 nan 0.000 0.218 183 P C -0.559 176.679 177.300 -0.102 0.000 1.152 183 P CA 0.859 63.910 63.100 -0.081 0.000 0.826 183 P CB 0.097 31.768 31.700 -0.048 0.000 0.790 184 N N -2.358 116.284 118.700 -0.097 0.000 3.179 184 N HA 0.098 4.835 4.740 -0.004 0.000 0.250 184 N C -1.320 174.146 175.510 -0.073 0.000 1.507 184 N CA -0.496 52.496 53.050 -0.098 0.000 0.883 184 N CB 0.746 39.187 38.487 -0.077 0.000 1.435 184 N HN -0.257 nan 8.380 nan 0.000 0.532 185 E N 0.310 120.475 120.200 -0.058 0.000 6.822 185 E HA -0.086 4.262 4.350 -0.004 0.000 0.220 185 E C -2.168 174.449 176.600 0.028 0.000 1.203 185 E CA 0.057 56.446 56.400 -0.017 0.000 1.484 185 E CB -0.074 29.631 29.700 0.009 0.000 0.945 185 E HN 0.622 nan 8.360 nan 0.000 0.289 186 P HA 0.014 nan 4.420 nan 0.000 0.251 186 P C 0.354 177.595 177.300 -0.099 0.000 1.223 186 P CA 0.273 63.347 63.100 -0.043 0.000 0.796 186 P CB 0.386 32.074 31.700 -0.019 0.000 1.068 187 R N -0.032 120.374 120.500 -0.155 0.000 2.500 187 R HA 0.365 4.703 4.340 -0.004 0.000 0.275 187 R C 1.912 178.105 176.300 -0.178 0.000 1.051 187 R CA -0.001 55.980 56.100 -0.198 0.000 1.088 187 R CB -0.789 29.342 30.300 -0.281 0.000 1.063 187 R HN -0.016 nan 8.270 nan 0.000 0.511 188 G N 0.681 109.362 108.800 -0.197 0.000 2.418 188 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.217 188 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.217 188 G C -0.098 174.707 174.900 -0.158 0.000 1.158 188 G CA 0.761 45.759 45.100 -0.170 0.000 0.771 188 G HN 0.466 nan 8.290 nan 0.000 0.545 189 D N -0.314 119.967 120.400 -0.199 0.000 2.620 189 D HA 0.430 5.068 4.640 -0.004 0.000 0.252 189 D C -0.631 175.478 176.300 -0.318 0.000 1.207 189 D CA -0.320 53.560 54.000 -0.200 0.000 0.884 189 D CB 2.179 42.891 40.800 -0.147 0.000 1.262 189 D HN 0.037 nan 8.370 nan 0.000 0.552 190 I N 1.862 122.261 120.570 -0.284 0.000 2.428 190 I HA 0.304 4.471 4.170 -0.004 0.000 0.296 190 I C 0.328 176.277 176.117 -0.281 0.000 0.985 190 I CA -0.769 60.312 61.300 -0.364 0.000 1.260 190 I CB 1.063 38.902 38.000 -0.267 0.000 1.389 190 I HN 0.143 nan 8.210 nan 0.000 0.484 191 F N 5.462 125.317 119.950 -0.158 0.000 2.443 191 F HA 0.275 4.799 4.527 -0.004 0.000 0.353 191 F C 0.609 176.305 175.800 -0.173 0.000 1.101 191 F CA -0.640 57.269 58.000 -0.153 0.000 1.226 191 F CB 0.431 39.343 39.000 -0.147 0.000 1.140 191 F HN 0.286 nan 8.300 nan 0.000 0.557 192 L N 2.680 123.930 121.223 0.044 0.000 3.472 192 L HA -0.180 4.157 4.340 -0.004 0.000 0.596 192 L C -1.911 174.938 176.870 -0.035 0.000 1.310 192 L CA -0.529 54.317 54.840 0.010 0.000 0.966 192 L CB -1.251 40.774 42.059 -0.056 0.000 1.626 192 L HN 0.476 nan 8.230 nan 0.000 0.865 193 P HA -0.057 nan 4.420 nan 0.000 0.225 193 P C 0.766 178.032 177.300 -0.057 0.000 1.156 193 P CA 1.676 64.679 63.100 -0.161 0.000 0.787 193 P CB 0.311 31.849 31.700 -0.271 0.000 0.802 194 T N -5.122 109.446 114.554 0.023 0.000 2.864 194 T HA 0.362 4.709 4.350 -0.004 0.000 0.289 194 T C 1.097 175.929 174.700 0.221 0.000 1.082 194 T CA -0.665 61.534 62.100 0.165 0.000 1.009 194 T CB 1.274 70.267 68.868 0.208 0.000 1.234 194 T HN -0.286 nan 8.240 nan 0.000 0.526 195 V N 1.430 121.460 119.914 0.193 0.000 2.252 195 V HA -0.074 4.044 4.120 -0.004 0.000 0.249 195 V C 2.929 179.117 176.094 0.156 0.000 1.056 195 V CA 2.838 65.232 62.300 0.156 0.000 1.022 195 V CB -1.466 30.427 31.823 0.116 0.000 0.641 195 V HN 1.103 nan 8.190 nan 0.000 0.445 196 G N -1.259 107.633 108.800 0.154 0.000 2.476 196 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.218 196 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.218 196 G C 1.254 176.181 174.900 0.045 0.000 1.164 196 G CA 1.393 46.538 45.100 0.075 0.000 0.768 196 G HN 0.646 nan 8.290 nan 0.000 0.560 197 H N 0.241 119.362 119.070 0.085 0.000 2.319 197 H HA -0.005 4.549 4.556 -0.004 0.000 0.299 197 H C 2.841 178.244 175.328 0.124 0.000 1.092 197 H CA 1.439 57.542 56.048 0.092 0.000 1.302 197 H CB -0.636 29.168 29.762 0.071 0.000 1.373 197 H HN 0.358 nan 8.280 nan 0.000 0.497 198 G N 0.283 109.225 108.800 0.236 0.000 2.418 198 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.217 198 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.217 198 G C 1.633 176.654 174.900 0.202 0.000 1.158 198 G CA 0.927 46.148 45.100 0.202 0.000 0.771 198 G HN 0.289 nan 8.290 nan 0.000 0.545 199 L N 0.558 121.865 121.223 0.140 0.000 2.093 199 L HA 0.034 4.372 4.340 -0.004 0.000 0.208 199 L C 3.377 180.307 176.870 0.100 0.000 1.085 199 L CA 0.889 55.789 54.840 0.101 0.000 0.755 199 L CB -0.369 41.741 42.059 0.084 0.000 0.904 199 L HN 0.292 nan 8.230 nan 0.000 0.435 200 A N 0.043 122.925 122.820 0.104 0.000 1.873 200 A HA -0.259 4.059 4.320 -0.004 0.000 0.215 200 A C 2.189 179.846 177.584 0.122 0.000 1.186 200 A CA 1.446 53.532 52.037 0.081 0.000 0.616 200 A CB -0.868 18.159 19.000 0.044 0.000 0.823 200 A HN 0.381 nan 8.150 nan 0.000 0.442 201 F N 0.958 120.927 119.950 0.032 0.000 2.091 201 F HA -0.208 4.317 4.527 -0.003 0.000 0.299 201 F C 1.901 177.718 175.800 0.028 0.000 1.103 201 F CA 1.856 59.877 58.000 0.036 0.000 1.228 201 F CB -0.334 38.703 39.000 0.062 0.000 0.984 201 F HN 0.191 nan 8.300 nan 0.000 0.477 202 I N 0.358 120.955 120.570 0.045 0.000 2.335 202 I HA -0.262 3.906 4.170 -0.004 0.000 0.251 202 I C 1.823 177.862 176.117 -0.130 0.000 1.129 202 I CA 1.160 62.412 61.300 -0.081 0.000 1.402 202 I CB -0.553 37.458 38.000 0.019 0.000 1.069 202 I HN 0.121 nan 8.210 nan 0.000 0.424 203 E N 0.499 120.647 120.200 -0.086 0.000 2.478 203 E HA -0.118 4.229 4.350 -0.004 0.000 0.198 203 E C 1.544 178.074 176.600 -0.117 0.000 1.046 203 E CA 0.611 56.965 56.400 -0.076 0.000 0.870 203 E CB -0.079 29.601 29.700 -0.034 0.000 0.818 203 E HN 0.551 nan 8.360 nan 0.000 0.527 204 Q N -0.327 119.358 119.800 -0.192 0.000 2.247 204 Q HA 0.233 4.571 4.340 -0.004 0.000 0.211 204 Q C 0.657 176.501 176.000 -0.261 0.000 0.861 204 Q CA -0.073 55.608 55.803 -0.203 0.000 0.949 204 Q CB 0.892 29.511 28.738 -0.199 0.000 1.115 204 Q HN 0.257 nan 8.270 nan 0.000 0.507 205 L N 0.941 121.988 121.223 -0.293 0.000 2.399 205 L HA 0.122 4.459 4.340 -0.004 0.000 0.266 205 L C 1.689 178.437 176.870 -0.203 0.000 1.114 205 L CA -0.241 54.440 54.840 -0.266 0.000 0.804 205 L CB 0.867 42.786 42.059 -0.234 0.000 1.146 205 L HN -0.005 nan 8.230 nan 0.000 0.451 206 E N 0.639 120.694 120.200 -0.242 0.000 2.028 206 E HA -0.155 4.193 4.350 -0.004 0.000 0.190 206 E C 1.086 177.413 176.600 -0.455 0.000 0.984 206 E CA 1.492 57.670 56.400 -0.370 0.000 0.800 206 E CB 0.198 29.589 29.700 -0.515 0.000 0.758 206 E HN 0.469 nan 8.360 nan 0.000 0.448 207 H N -0.384 118.666 119.070 -0.034 0.000 2.640 207 H HA 0.270 4.823 4.556 -0.004 0.000 0.312 207 H C 1.274 176.607 175.328 0.007 0.000 1.110 207 H CA 0.489 56.533 56.048 -0.007 0.000 1.098 207 H CB 0.019 29.787 29.762 0.009 0.000 1.485 207 H HN 0.325 nan 8.280 nan 0.000 0.526 208 G N 1.403 110.225 108.800 0.038 0.000 2.507 208 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.221 208 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.221 208 G C 1.568 176.520 174.900 0.087 0.000 1.119 208 G CA 1.005 46.123 45.100 0.031 0.000 0.751 208 G HN 0.525 nan 8.290 nan 0.000 0.574 209 D N 1.492 121.954 120.400 0.104 0.000 2.182 209 D HA -0.181 4.457 4.640 -0.004 0.000 0.201 209 D C 2.214 178.631 176.300 0.195 0.000 0.986 209 D CA 1.333 55.409 54.000 0.125 0.000 0.847 209 D CB -0.442 40.411 40.800 0.090 0.000 0.942 209 D HN 0.621 nan 8.370 nan 0.000 0.467 210 I N -1.868 118.825 120.570 0.206 0.000 3.941 210 I HA 0.266 4.434 4.170 -0.004 0.000 0.335 210 I C -0.505 175.840 176.117 0.380 0.000 1.402 210 I CA -0.671 60.794 61.300 0.274 0.000 1.112 210 I CB 0.746 38.846 38.000 0.167 0.000 1.043 210 I HN -0.304 nan 8.210 nan 0.000 0.395 211 V N 1.740 121.816 119.914 0.269 0.000 2.417 211 V HA 0.885 5.003 4.120 -0.004 0.000 0.291 211 V C 0.618 176.569 176.094 -0.238 0.000 1.024 211 V CA -0.168 62.197 62.300 0.108 0.000 0.861 211 V CB 0.898 32.781 31.823 0.101 0.000 0.985 211 V HN 0.429 nan 8.190 nan 0.000 0.436 212 G N 3.607 111.972 108.800 -0.724 0.000 3.166 212 G HA2 0.774 4.732 3.960 -0.004 0.000 0.267 212 G HA3 0.774 4.732 3.960 -0.004 0.000 0.267 212 G C -1.412 173.167 174.900 -0.535 0.000 1.256 212 G CA -0.686 43.643 45.100 -1.284 0.000 0.859 212 G HN 0.495 nan 8.290 nan 0.000 0.590 213 L N -0.349 120.643 121.223 -0.384 0.000 2.301 213 L HA 0.533 4.871 4.340 -0.004 0.000 0.264 213 L C -1.052 175.830 176.870 0.020 0.000 1.016 213 L CA -0.859 53.928 54.840 -0.089 0.000 0.821 213 L CB 2.386 44.430 42.059 -0.026 0.000 1.346 213 L HN 0.610 nan 8.230 nan 0.000 0.429 214 N N 1.451 120.196 118.700 0.075 0.000 2.752 214 N HA 0.335 5.072 4.740 -0.004 0.000 0.260 214 N C -2.763 172.817 175.510 0.118 0.000 1.562 214 N CA -1.278 51.845 53.050 0.122 0.000 0.788 214 N CB 1.140 39.694 38.487 0.110 0.000 1.192 214 N HN 0.114 nan 8.380 nan 0.000 0.503 215 P HA 0.137 nan 4.420 nan 0.000 0.271 215 P C -0.916 176.480 177.300 0.160 0.000 1.216 215 P CA 0.061 63.274 63.100 0.189 0.000 0.776 215 P CB 0.829 32.657 31.700 0.214 0.000 0.881 216 E N 0.992 121.204 120.200 0.019 0.000 2.210 216 E HA 0.235 4.583 4.350 -0.004 0.000 0.266 216 E C 0.427 176.716 176.600 -0.518 0.000 0.883 216 E CA -0.501 55.702 56.400 -0.329 0.000 0.761 216 E CB 0.907 30.103 29.700 -0.840 0.000 1.156 216 E HN 0.269 nan 8.360 nan 0.000 0.412 217 T N 2.833 116.812 114.554 -0.958 0.000 2.536 217 T HA -0.240 4.108 4.350 -0.004 0.000 0.263 217 T C 1.607 175.972 174.700 -0.559 0.000 1.115 217 T CA 1.805 63.112 62.100 -1.322 0.000 1.180 217 T CB -0.621 67.808 68.868 -0.733 0.000 0.864 217 T HN 0.752 nan 8.240 nan 0.000 0.419 218 G N 0.513 109.123 108.800 -0.317 0.000 2.450 218 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.220 218 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.220 218 G C 1.203 176.106 174.900 0.005 0.000 1.130 218 G CA 1.046 46.066 45.100 -0.133 0.000 0.760 218 G HN 0.700 nan 8.290 nan 0.000 0.557 219 H N 0.258 119.261 119.070 -0.112 0.000 2.293 219 H HA -0.040 4.514 4.556 -0.004 0.000 0.300 219 H C 2.579 177.911 175.328 0.008 0.000 1.082 219 H CA 0.997 57.020 56.048 -0.042 0.000 1.308 219 H CB 0.215 29.970 29.762 -0.013 0.000 1.375 219 H HN 0.282 nan 8.280 nan 0.000 0.495 220 E N 1.219 121.527 120.200 0.180 0.000 2.106 220 E HA -0.156 4.191 4.350 -0.004 0.000 0.192 220 E C 2.095 178.762 176.600 0.112 0.000 0.984 220 E CA 0.754 57.263 56.400 0.183 0.000 0.806 220 E CB -0.233 29.651 29.700 0.307 0.000 0.750 220 E HN 0.644 nan 8.360 nan 0.000 0.458 221 Q N 0.020 119.857 119.800 0.062 0.000 2.291 221 Q HA -0.022 4.315 4.340 -0.004 0.000 0.206 221 Q C 2.074 178.078 176.000 0.007 0.000 0.976 221 Q CA 0.932 56.748 55.803 0.021 0.000 0.875 221 Q CB -0.231 28.497 28.738 -0.016 0.000 0.927 221 Q HN 0.285 nan 8.270 nan 0.000 0.450 222 M N -0.453 119.153 119.600 0.010 0.000 2.374 222 M HA -0.065 4.412 4.480 -0.004 0.000 0.264 222 M C 1.703 178.006 176.300 0.006 0.000 1.067 222 M CA 1.019 56.317 55.300 -0.003 0.000 1.103 222 M CB 0.193 32.788 32.600 -0.008 0.000 1.402 222 M HN 0.145 nan 8.290 nan 0.000 0.444 223 A N -0.528 122.306 122.820 0.023 0.000 2.348 223 A HA 0.494 4.811 4.320 -0.004 0.000 0.224 223 A C 1.519 179.117 177.584 0.022 0.000 1.227 223 A CA 0.446 52.496 52.037 0.022 0.000 0.885 223 A CB -0.489 18.532 19.000 0.034 0.000 0.933 223 A HN 0.568 nan 8.150 nan 0.000 0.506 224 G N -0.475 108.335 108.800 0.018 0.000 2.160 224 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.251 224 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.251 224 G C 0.096 175.003 174.900 0.010 0.000 1.008 224 G CA 0.535 45.641 45.100 0.009 0.000 0.724 224 G HN 0.455 nan 8.290 nan 0.000 0.514 225 L N -0.283 120.960 121.223 0.033 0.000 2.439 225 L HA 0.394 4.732 4.340 -0.004 0.000 0.259 225 L C 0.801 177.689 176.870 0.031 0.000 1.129 225 L CA -1.053 53.807 54.840 0.034 0.000 0.803 225 L CB 0.679 42.781 42.059 0.072 0.000 1.161 225 L HN 0.131 nan 8.230 nan 0.000 0.462 226 N N 0.870 119.552 118.700 -0.030 0.000 2.406 226 N HA 0.006 4.744 4.740 -0.004 0.000 0.251 226 N C 0.513 176.060 175.510 0.063 0.000 1.069 226 N CA 0.116 53.117 53.050 -0.082 0.000 0.947 226 N CB 0.645 38.866 38.487 -0.443 0.000 1.111 226 N HN 0.544 nan 8.380 nan 0.000 0.497 227 F N 3.414 123.364 119.950 -0.000 0.000 2.126 227 F HA -0.218 4.307 4.527 -0.004 0.000 0.299 227 F C 1.953 177.798 175.800 0.075 0.000 1.096 227 F CA 1.519 59.547 58.000 0.046 0.000 1.255 227 F CB 0.085 39.118 39.000 0.055 0.000 0.997 227 F HN 0.425 nan 8.300 nan 0.000 0.479 228 T N -0.922 113.645 114.554 0.021 0.000 2.746 228 T HA -0.236 4.112 4.350 -0.004 0.000 0.267 228 T C 1.651 176.387 174.700 0.060 0.000 1.039 228 T CA 1.882 63.985 62.100 0.005 0.000 1.142 228 T CB -0.727 68.225 68.868 0.140 0.000 0.866 228 T HN 0.520 nan 8.240 nan 0.000 0.444 229 H N 0.120 119.147 119.070 -0.071 0.000 2.353 229 H HA -0.023 4.531 4.556 -0.004 0.000 0.300 229 H C 2.706 177.988 175.328 -0.077 0.000 1.090 229 H CA 0.689 56.697 56.048 -0.066 0.000 1.327 229 H CB -0.301 29.424 29.762 -0.061 0.000 1.383 229 H HN 0.427 nan 8.280 nan 0.000 0.508 230 G N 1.814 110.630 108.800 0.027 0.000 2.453 230 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.215 230 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.215 230 G C 1.793 176.630 174.900 -0.104 0.000 1.201 230 G CA 1.216 46.295 45.100 -0.034 0.000 0.784 230 G HN 0.507 nan 8.290 nan 0.000 0.545 231 I N -0.575 119.818 120.570 -0.296 0.000 2.361 231 I HA 0.065 4.232 4.170 -0.004 0.000 0.251 231 I C 2.866 178.956 176.117 -0.045 0.000 1.133 231 I CA 1.358 62.506 61.300 -0.253 0.000 1.413 231 I CB -0.533 37.169 38.000 -0.496 0.000 1.073 231 I HN 0.170 nan 8.210 nan 0.000 0.424 232 A N 1.113 123.946 122.820 0.021 0.000 1.884 232 A HA -0.340 3.977 4.320 -0.004 0.000 0.219 232 A C 2.494 180.197 177.584 0.198 0.000 1.197 232 A CA 2.500 54.661 52.037 0.207 0.000 0.637 232 A CB -1.084 18.011 19.000 0.158 0.000 0.827 232 A HN 0.677 nan 8.150 nan 0.000 0.450 233 Q N -0.970 118.885 119.800 0.090 0.000 2.084 233 Q HA -0.141 4.196 4.340 -0.004 0.000 0.202 233 Q C 2.252 178.376 176.000 0.207 0.000 0.978 233 Q CA 1.591 57.468 55.803 0.123 0.000 0.844 233 Q CB -0.320 28.442 28.738 0.040 0.000 0.898 233 Q HN 0.656 nan 8.270 nan 0.000 0.426 234 A N 0.725 123.621 122.820 0.128 0.000 1.873 234 A HA -0.154 4.164 4.320 -0.004 0.000 0.215 234 A C 2.031 179.716 177.584 0.168 0.000 1.186 234 A CA 0.892 53.000 52.037 0.117 0.000 0.616 234 A CB -0.742 18.287 19.000 0.048 0.000 0.823 234 A HN 0.479 nan 8.150 nan 0.000 0.442 235 L N -2.040 119.304 121.223 0.201 0.000 1.989 235 L HA -0.221 4.116 4.340 -0.004 0.000 0.211 235 L C 2.509 179.558 176.870 0.297 0.000 1.071 235 L CA 2.155 57.158 54.840 0.272 0.000 0.749 235 L CB -0.434 41.827 42.059 0.336 0.000 0.890 235 L HN 0.773 nan 8.230 nan 0.000 0.431 236 W N 0.572 121.925 121.300 0.087 0.000 2.325 236 W HA -0.283 4.375 4.660 -0.003 0.000 0.299 236 W C 2.181 178.705 176.519 0.009 0.000 1.215 236 W CA 2.010 59.345 57.345 -0.018 0.000 1.244 236 W CB -0.137 29.264 29.460 -0.098 0.000 1.140 236 W HN 0.180 nan 8.180 nan 0.000 0.523 237 A N 0.492 123.368 122.820 0.094 0.000 2.251 237 A HA 0.048 4.366 4.320 -0.004 0.000 0.209 237 A C 0.689 178.265 177.584 -0.014 0.000 1.187 237 A CA 1.008 53.000 52.037 -0.074 0.000 0.823 237 A CB -0.959 18.078 19.000 0.061 0.000 0.846 237 A HN 0.554 nan 8.150 nan 0.000 0.486 238 E N -1.095 119.146 120.200 0.067 0.000 2.271 238 E HA -0.216 4.132 4.350 -0.004 0.000 0.223 238 E C -0.191 176.554 176.600 0.242 0.000 1.223 238 E CA 0.922 57.403 56.400 0.136 0.000 0.704 238 E CB -1.814 27.933 29.700 0.078 0.000 1.194 238 E HN 0.327 nan 8.360 nan 0.000 0.375 239 K N 0.224 120.752 120.400 0.212 0.000 2.483 239 K HA 0.205 4.523 4.320 -0.004 0.000 0.206 239 K C 0.060 176.721 176.600 0.102 0.000 1.086 239 K CA -0.465 55.890 56.287 0.114 0.000 1.052 239 K CB 0.656 33.141 32.500 -0.024 0.000 0.904 239 K HN 0.322 nan 8.250 nan 0.000 0.557 240 L N 2.371 123.752 121.223 0.263 0.000 2.404 240 L HA 0.208 4.546 4.340 -0.004 0.000 0.277 240 L C 0.152 177.323 176.870 0.502 0.000 1.184 240 L CA 0.178 55.156 54.840 0.230 0.000 1.013 240 L CB -0.364 41.766 42.059 0.117 0.000 1.318 240 L HN -0.090 nan 8.230 nan 0.000 0.435 241 F N 2.437 122.502 119.950 0.193 0.000 2.698 241 F HA 0.259 4.783 4.527 -0.004 0.000 0.295 241 F C 1.132 177.144 175.800 0.354 0.000 1.124 241 F CA -0.062 58.087 58.000 0.248 0.000 1.426 241 F CB -0.671 38.439 39.000 0.184 0.000 1.120 241 F HN 0.528 nan 8.300 nan 0.000 0.583 242 H N -1.418 117.855 119.070 0.339 0.000 2.967 242 H HA 0.507 5.061 4.556 -0.004 0.000 0.318 242 H C -1.546 173.807 175.328 0.042 0.000 1.375 242 H CA -0.781 55.407 56.048 0.234 0.000 1.132 242 H CB 2.170 32.020 29.762 0.147 0.000 1.848 242 H HN -0.036 nan 8.280 nan 0.000 0.524 243 I N 1.901 122.362 120.570 -0.182 0.000 2.752 243 I HA 0.194 4.362 4.170 -0.004 0.000 0.295 243 I C -1.490 174.608 176.117 -0.031 0.000 1.219 243 I CA -0.582 60.649 61.300 -0.115 0.000 1.030 243 I CB 2.074 39.873 38.000 -0.336 0.000 1.259 243 I HN 0.427 nan 8.210 nan 0.000 0.423 244 D N 7.643 128.058 120.400 0.025 0.000 2.381 244 D HA 0.529 5.167 4.640 -0.004 0.000 0.235 244 D C -0.948 175.250 176.300 -0.170 0.000 1.068 244 D CA 0.088 54.087 54.000 -0.000 0.000 0.832 244 D CB 1.849 42.667 40.800 0.030 0.000 1.101 244 D HN 0.302 nan 8.370 nan 0.000 0.515 245 L N 3.295 124.351 121.223 -0.279 0.000 2.317 245 L HA 0.572 4.910 4.340 -0.004 0.000 0.281 245 L C 0.312 177.163 176.870 -0.033 0.000 1.024 245 L CA -0.758 53.910 54.840 -0.287 0.000 0.810 245 L CB 1.112 42.755 42.059 -0.693 0.000 1.240 245 L HN 0.395 nan 8.230 nan 0.000 0.427 246 N N 1.343 120.095 118.700 0.087 0.000 3.441 246 N HA 0.566 5.304 4.740 -0.004 0.000 0.313 246 N C -0.998 174.584 175.510 0.120 0.000 1.526 246 N CA -0.514 52.617 53.050 0.134 0.000 0.871 246 N CB 1.051 39.562 38.487 0.041 0.000 1.779 246 N HN 0.522 nan 8.380 nan 0.000 0.529 247 G N -1.515 107.301 108.800 0.027 0.000 2.519 247 G HA2 0.580 4.538 3.960 -0.004 0.000 0.307 247 G HA3 0.580 4.538 3.960 -0.004 0.000 0.307 247 G C -1.703 173.160 174.900 -0.061 0.000 1.266 247 G CA -0.326 44.761 45.100 -0.021 0.000 0.970 247 G HN 0.686 nan 8.290 nan 0.000 0.481 248 Q N -0.117 119.638 119.800 -0.075 0.000 2.295 248 Q HA 0.433 4.771 4.340 -0.004 0.000 0.268 248 Q C -0.898 175.050 176.000 -0.088 0.000 1.010 248 Q CA -0.525 55.217 55.803 -0.103 0.000 0.856 248 Q CB 1.478 30.151 28.738 -0.109 0.000 1.349 248 Q HN 0.509 nan 8.270 nan 0.000 0.412 249 R N 2.784 123.223 120.500 -0.101 0.000 3.256 249 R HA 0.675 5.013 4.340 -0.004 0.000 0.263 249 R C -0.205 176.051 176.300 -0.073 0.000 1.388 249 R CA 0.090 56.146 56.100 -0.073 0.000 1.580 249 R CB 0.654 30.920 30.300 -0.057 0.000 1.255 249 R HN 0.933 nan 8.270 nan 0.000 0.640 250 G N 1.290 110.052 108.800 -0.064 0.000 2.592 250 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.684 250 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.684 250 G C -0.501 174.365 174.900 -0.056 0.000 1.291 250 G CA -1.136 43.934 45.100 -0.050 0.000 0.891 250 G HN 0.332 nan 8.290 nan 0.000 0.544 251 I N 2.039 122.589 120.570 -0.033 0.000 2.347 251 I HA 0.451 4.619 4.170 -0.004 0.000 0.294 251 I C 0.778 176.884 176.117 -0.017 0.000 1.090 251 I CA 0.444 61.730 61.300 -0.023 0.000 1.314 251 I CB 0.263 38.259 38.000 -0.008 0.000 1.423 251 I HN 0.863 nan 8.210 nan 0.000 0.503 252 K N 5.478 125.859 120.400 -0.032 0.000 2.719 252 K HA 0.267 4.584 4.320 -0.004 0.000 0.281 252 K C -0.789 175.810 176.600 -0.002 0.000 0.991 252 K CA -1.051 55.243 56.287 0.013 0.000 0.760 252 K CB 0.535 33.035 32.500 -0.001 0.000 1.438 252 K HN 0.247 nan 8.250 nan 0.000 0.350 253 Y N 1.068 121.369 120.300 0.002 0.000 2.709 253 Y HA 0.082 4.629 4.550 -0.004 0.000 0.348 253 Y C -0.205 175.687 175.900 -0.015 0.000 1.267 253 Y CA -0.298 57.801 58.100 -0.002 0.000 1.486 253 Y CB -0.018 38.453 38.460 0.018 0.000 1.356 253 Y HN 0.479 nan 8.280 nan 0.000 0.639 254 D N 2.622 123.000 120.400 -0.037 0.000 2.346 254 D HA -0.012 4.626 4.640 -0.004 0.000 0.260 254 D C 0.006 176.184 176.300 -0.204 0.000 1.252 254 D CA -0.132 53.791 54.000 -0.128 0.000 0.895 254 D CB 1.249 42.014 40.800 -0.059 0.000 1.097 254 D HN 0.834 nan 8.370 nan 0.000 0.489 255 Q N 0.805 120.397 119.800 -0.347 0.000 2.163 255 Q HA -0.064 4.273 4.340 -0.004 0.000 0.198 255 Q C -0.272 175.629 176.000 -0.165 0.000 0.954 255 Q CA 0.123 55.750 55.803 -0.294 0.000 0.851 255 Q CB 0.169 28.712 28.738 -0.324 0.000 0.928 255 Q HN 0.472 nan 8.270 nan 0.000 0.459 256 D N 0.683 120.999 120.400 -0.140 0.000 2.699 256 D HA -0.153 4.484 4.640 -0.004 0.000 0.239 256 D C -0.632 175.653 176.300 -0.025 0.000 1.136 256 D CA 0.671 54.610 54.000 -0.102 0.000 0.668 256 D CB -1.430 39.254 40.800 -0.194 0.000 1.060 256 D HN 0.225 nan 8.370 nan 0.000 0.429 257 L N -1.175 120.043 121.223 -0.009 0.000 2.490 257 L HA 0.379 4.717 4.340 -0.004 0.000 0.245 257 L C 1.444 178.331 176.870 0.028 0.000 1.185 257 L CA -1.020 53.838 54.840 0.031 0.000 0.813 257 L CB 0.254 42.330 42.059 0.028 0.000 1.233 257 L HN -0.210 nan 8.230 nan 0.000 0.489 258 V N 0.389 120.215 119.914 -0.146 0.000 2.843 258 V HA -0.105 4.012 4.120 -0.004 0.000 0.305 258 V C 0.140 176.110 176.094 -0.206 0.000 1.065 258 V CA -0.038 62.015 62.300 -0.412 0.000 1.116 258 V CB 0.561 31.824 31.823 -0.933 0.000 0.968 258 V HN 0.378 nan 8.190 nan 0.000 0.487 259 F N 3.589 123.363 119.950 -0.293 0.000 2.578 259 F HA 0.484 5.009 4.527 -0.004 0.000 0.376 259 F C 1.188 176.953 175.800 -0.059 0.000 1.085 259 F CA 0.900 58.842 58.000 -0.096 0.000 1.260 259 F CB 0.276 39.308 39.000 0.054 0.000 1.095 259 F HN 0.761 nan 8.300 nan 0.000 0.573 260 G N 4.362 112.859 108.800 -0.505 0.000 2.234 260 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.235 260 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.235 260 G C 0.941 175.829 174.900 -0.020 0.000 0.997 260 G CA 0.259 45.161 45.100 -0.330 0.000 0.623 260 G HN 0.805 nan 8.290 nan 0.000 0.514 261 H N 0.747 119.715 119.070 -0.169 0.000 2.539 261 H HA 0.360 4.914 4.556 -0.004 0.000 0.269 261 H C 1.896 177.165 175.328 -0.097 0.000 0.980 261 H CA 0.237 56.220 56.048 -0.108 0.000 1.152 261 H CB 0.708 30.426 29.762 -0.073 0.000 1.407 261 H HN 0.509 nan 8.280 nan 0.000 0.564 262 G N 0.212 109.008 108.800 -0.007 0.000 3.410 262 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.189 262 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.189 262 G C -0.512 174.349 174.900 -0.065 0.000 1.404 262 G CA -0.326 44.748 45.100 -0.044 0.000 0.898 262 G HN 0.110 nan 8.290 nan 0.000 0.650 263 D N 0.755 121.117 120.400 -0.064 0.000 2.383 263 D HA 0.109 4.747 4.640 -0.004 0.000 0.245 263 D C 1.464 177.725 176.300 -0.064 0.000 1.263 263 D CA -0.453 53.518 54.000 -0.049 0.000 0.936 263 D CB 0.860 41.646 40.800 -0.023 0.000 1.053 263 D HN 0.049 nan 8.370 nan 0.000 0.507 264 L N 3.868 125.045 121.223 -0.076 0.000 1.989 264 L HA -0.171 4.166 4.340 -0.004 0.000 0.211 264 L C 2.113 178.959 176.870 -0.041 0.000 1.071 264 L CA 1.904 56.687 54.840 -0.095 0.000 0.749 264 L CB -0.926 41.071 42.059 -0.103 0.000 0.890 264 L HN 0.391 nan 8.230 nan 0.000 0.431 265 T N -1.439 113.114 114.554 -0.002 0.000 2.665 265 T HA -0.240 4.107 4.350 -0.004 0.000 0.268 265 T C 2.083 176.926 174.700 0.238 0.000 1.035 265 T CA 1.787 63.939 62.100 0.087 0.000 1.151 265 T CB -0.553 68.362 68.868 0.079 0.000 0.862 265 T HN 0.497 nan 8.240 nan 0.000 0.438 266 S N 0.922 116.725 115.700 0.172 0.000 2.382 266 S HA -0.063 4.404 4.470 -0.004 0.000 0.228 266 S C 2.367 177.097 174.600 0.217 0.000 1.027 266 S CA 1.297 59.629 58.200 0.220 0.000 0.991 266 S CB -0.526 62.759 63.200 0.143 0.000 0.823 266 S HN 0.514 nan 8.310 nan 0.000 0.469 267 A N 0.912 123.775 122.820 0.072 0.000 1.908 267 A HA -0.029 4.288 4.320 -0.004 0.000 0.218 267 A C 1.953 179.571 177.584 0.057 0.000 1.181 267 A CA 1.704 53.713 52.037 -0.048 0.000 0.627 267 A CB -1.235 17.476 19.000 -0.482 0.000 0.818 267 A HN 0.696 nan 8.150 nan 0.000 0.445 268 F N -0.215 119.666 119.950 -0.115 0.000 2.065 268 F HA -0.235 4.289 4.527 -0.004 0.000 0.298 268 F C 1.936 177.620 175.800 -0.195 0.000 1.112 268 F CA 2.096 59.969 58.000 -0.212 0.000 1.212 268 F CB -0.557 38.234 39.000 -0.350 0.000 0.975 268 F HN 0.223 nan 8.300 nan 0.000 0.476 269 F N 0.001 119.958 119.950 0.012 0.000 2.293 269 F HA -0.168 4.357 4.527 -0.004 0.000 0.300 269 F C 2.428 178.209 175.800 -0.032 0.000 1.086 269 F CA 1.563 59.539 58.000 -0.040 0.000 1.375 269 F CB -0.940 38.115 39.000 0.092 0.000 1.045 269 F HN -0.069 nan 8.300 nan 0.000 0.516 270 T N -0.466 114.211 114.554 0.205 0.000 2.701 270 T HA -0.133 4.214 4.350 -0.004 0.000 0.263 270 T C 2.222 176.970 174.700 0.080 0.000 1.040 270 T CA 1.396 63.623 62.100 0.211 0.000 1.147 270 T CB -0.551 68.578 68.868 0.436 0.000 0.865 270 T HN -0.002 nan 8.240 nan 0.000 0.426 271 V N 1.970 121.887 119.914 0.005 0.000 2.332 271 V HA -0.214 3.903 4.120 -0.004 0.000 0.248 271 V C 2.347 178.313 176.094 -0.213 0.000 1.055 271 V CA 2.131 64.316 62.300 -0.192 0.000 1.038 271 V CB -0.754 30.870 31.823 -0.332 0.000 0.651 271 V HN 0.551 nan 8.190 nan 0.000 0.450 272 D N 0.057 120.283 120.400 -0.291 0.000 2.106 272 D HA -0.248 4.390 4.640 -0.004 0.000 0.191 272 D C 2.126 178.343 176.300 -0.140 0.000 0.997 272 D CA 1.914 55.762 54.000 -0.252 0.000 0.834 272 D CB -0.190 40.400 40.800 -0.349 0.000 0.956 272 D HN 0.387 nan 8.370 nan 0.000 0.448 273 L N -0.366 120.787 121.223 -0.116 0.000 2.093 273 L HA -0.084 4.254 4.340 -0.004 0.000 0.208 273 L C 2.199 178.975 176.870 -0.156 0.000 1.085 273 L CA 0.929 55.648 54.840 -0.203 0.000 0.755 273 L CB -0.116 41.828 42.059 -0.192 0.000 0.904 273 L HN 0.205 nan 8.230 nan 0.000 0.435 274 L N -0.763 120.432 121.223 -0.047 0.000 2.044 274 L HA -0.114 4.224 4.340 -0.004 0.000 0.205 274 L C 2.682 179.587 176.870 0.057 0.000 1.075 274 L CA 0.739 55.619 54.840 0.067 0.000 0.747 274 L CB -0.622 41.545 42.059 0.180 0.000 0.903 274 L HN 0.188 nan 8.230 nan 0.000 0.435 275 E N 0.335 120.544 120.200 0.016 0.000 2.016 275 E HA -0.096 4.251 4.350 -0.004 0.000 0.190 275 E C 1.900 178.480 176.600 -0.033 0.000 0.985 275 E CA 1.124 57.526 56.400 0.003 0.000 0.802 275 E CB -0.344 29.348 29.700 -0.013 0.000 0.762 275 E HN 0.436 nan 8.360 nan 0.000 0.448 276 N N -0.099 118.561 118.700 -0.067 0.000 2.405 276 N HA 0.064 4.802 4.740 -0.004 0.000 0.175 276 N C 1.195 176.653 175.510 -0.088 0.000 1.051 276 N CA 0.929 53.940 53.050 -0.066 0.000 0.899 276 N CB 0.817 39.261 38.487 -0.071 0.000 1.000 276 N HN 0.205 nan 8.380 nan 0.000 0.451 277 G N 0.943 109.637 108.800 -0.177 0.000 2.525 277 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.248 277 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.248 277 G C -0.755 173.894 174.900 -0.418 0.000 1.238 277 G CA -0.447 44.462 45.100 -0.317 0.000 0.926 277 G HN 0.173 nan 8.290 nan 0.000 0.574 278 F N 1.824 121.810 119.950 0.059 0.000 2.404 278 F HA 0.498 5.023 4.527 -0.004 0.000 0.339 278 F C -0.636 175.205 175.800 0.068 0.000 1.105 278 F CA -1.327 56.708 58.000 0.058 0.000 1.087 278 F CB 1.924 40.962 39.000 0.064 0.000 1.143 278 F HN 0.206 nan 8.300 nan 0.000 0.491 279 P HA -0.187 nan 4.420 nan 0.000 0.216 279 P C 0.664 178.141 177.300 0.295 0.000 1.150 279 P CA 1.475 64.708 63.100 0.222 0.000 0.843 279 P CB 0.219 31.988 31.700 0.116 0.000 0.787 280 N N -1.245 117.613 118.700 0.264 0.000 2.280 280 N HA 0.169 4.907 4.740 -0.004 0.000 0.192 280 N C 0.801 176.415 175.510 0.173 0.000 1.109 280 N CA 0.963 54.150 53.050 0.229 0.000 0.855 280 N CB 0.479 39.078 38.487 0.187 0.000 0.974 280 N HN 0.148 nan 8.380 nan 0.000 0.482 281 G N -0.572 108.352 108.800 0.208 0.000 2.719 281 G HA2 0.258 4.216 3.960 -0.004 0.000 0.686 281 G HA3 0.258 4.216 3.960 -0.004 0.000 0.686 281 G C -0.120 174.896 174.900 0.193 0.000 1.201 281 G CA -0.513 44.695 45.100 0.181 0.000 0.768 281 G HN 0.584 nan 8.290 nan 0.000 0.629 282 G N 1.325 110.254 108.800 0.215 0.000 2.455 282 G HA2 0.790 4.748 3.960 -0.004 0.000 0.223 282 G HA3 0.790 4.748 3.960 -0.004 0.000 0.223 282 G C -2.776 172.276 174.900 0.253 0.000 1.226 282 G CA 0.505 45.722 45.100 0.196 0.000 0.948 282 G HN 1.314 nan 8.290 nan 0.000 0.478 283 P HA 0.510 nan 4.420 nan 0.000 0.272 283 P C -0.914 176.559 177.300 0.288 0.000 1.240 283 P CA -0.026 63.236 63.100 0.269 0.000 0.791 283 P CB 0.705 32.554 31.700 0.248 0.000 0.978 284 K N 0.189 120.698 120.400 0.182 0.000 2.532 284 K HA 0.263 4.581 4.320 -0.004 0.000 0.265 284 K C -1.496 175.192 176.600 0.148 0.000 0.948 284 K CA -0.641 55.719 56.287 0.121 0.000 0.842 284 K CB 2.233 34.770 32.500 0.061 0.000 1.392 284 K HN 0.452 nan 8.250 nan 0.000 0.436 285 Y N 0.940 121.251 120.300 0.017 0.000 2.367 285 Y HA 0.197 4.745 4.550 -0.004 0.000 0.342 285 Y C 0.483 176.380 175.900 -0.006 0.000 0.979 285 Y CA 0.325 58.435 58.100 0.017 0.000 1.161 285 Y CB 1.378 39.845 38.460 0.011 0.000 1.155 285 Y HN 0.577 nan 8.280 nan 0.000 0.503 286 T N 4.778 118.987 114.554 -0.575 0.000 3.134 286 T HA 0.281 4.629 4.350 -0.004 0.000 0.260 286 T C 0.642 174.960 174.700 -0.637 0.000 1.027 286 T CA 0.386 62.194 62.100 -0.486 0.000 0.913 286 T CB -0.557 68.174 68.868 -0.228 0.000 1.046 286 T HN 0.898 nan 8.240 nan 0.000 0.553 287 G N 2.418 110.462 108.800 -1.260 0.000 2.525 287 G HA2 0.527 4.485 3.960 -0.004 0.000 0.287 287 G HA3 0.527 4.485 3.960 -0.004 0.000 0.287 287 G C -2.577 172.063 174.900 -0.433 0.000 1.350 287 G CA -1.129 43.525 45.100 -0.742 0.000 1.039 287 G HN 0.115 nan 8.290 nan 0.000 0.513 288 P HA 0.321 nan 4.420 nan 0.000 0.274 288 P C -0.838 176.385 177.300 -0.128 0.000 1.231 288 P CA -0.492 62.520 63.100 -0.145 0.000 0.790 288 P CB 0.864 32.526 31.700 -0.064 0.000 0.951 289 R N 1.051 121.440 120.500 -0.186 0.000 2.280 289 R HA 0.265 4.602 4.340 -0.004 0.000 0.326 289 R C 0.238 176.199 176.300 -0.566 0.000 1.080 289 R CA -0.164 55.726 56.100 -0.351 0.000 1.002 289 R CB -0.691 29.368 30.300 -0.401 0.000 1.136 289 R HN 0.517 nan 8.270 nan 0.000 0.509 290 H N 3.502 122.177 119.070 -0.660 0.000 2.489 290 H HA 0.233 4.786 4.556 -0.004 0.000 0.322 290 H C -0.788 174.083 175.328 -0.760 0.000 1.091 290 H CA -0.576 55.121 56.048 -0.585 0.000 1.291 290 H CB 0.658 30.306 29.762 -0.190 0.000 1.436 290 H HN 0.363 nan 8.280 nan 0.000 0.480 291 F N 3.746 123.206 119.950 -0.815 0.000 2.371 291 F HA 0.074 4.598 4.527 -0.004 0.000 0.363 291 F C 0.446 175.889 175.800 -0.595 0.000 1.122 291 F CA -0.676 56.908 58.000 -0.694 0.000 1.129 291 F CB 0.867 39.356 39.000 -0.851 0.000 1.173 291 F HN 0.507 nan 8.300 nan 0.000 0.489 292 D N 5.413 125.697 120.400 -0.194 0.000 2.479 292 D HA 0.172 4.810 4.640 -0.004 0.000 0.247 292 D C -1.004 175.341 176.300 0.075 0.000 1.119 292 D CA -0.129 53.826 54.000 -0.075 0.000 0.922 292 D CB 0.072 40.913 40.800 0.067 0.000 1.014 292 D HN 0.477 nan 8.370 nan 0.000 0.510 293 Y N -0.563 119.662 120.300 -0.126 0.000 2.705 293 Y HA 0.682 5.229 4.550 -0.004 0.000 0.332 293 Y C -1.264 174.554 175.900 -0.137 0.000 1.157 293 Y CA -1.239 56.790 58.100 -0.118 0.000 1.091 293 Y CB 1.516 39.921 38.460 -0.092 0.000 1.301 293 Y HN -0.183 nan 8.280 nan 0.000 0.488 294 K N 2.106 122.106 120.400 -0.668 0.000 2.578 294 K HA 0.388 4.705 4.320 -0.004 0.000 0.250 294 K C -3.074 173.302 176.600 -0.373 0.000 0.955 294 K CA -2.019 53.860 56.287 -0.680 0.000 0.825 294 K CB 2.211 34.167 32.500 -0.906 0.000 1.151 294 K HN 0.378 nan 8.250 nan 0.000 0.432 295 P HA 0.016 nan 4.420 nan 0.000 0.267 295 P C -0.738 176.670 177.300 0.180 0.000 1.209 295 P CA -0.024 63.084 63.100 0.015 0.000 0.763 295 P CB 0.643 32.300 31.700 -0.071 0.000 0.816 296 S N 3.084 118.878 115.700 0.156 0.000 2.573 296 S HA -0.084 4.384 4.470 -0.004 0.000 0.297 296 S C 1.621 176.320 174.600 0.164 0.000 1.280 296 S CA -0.201 58.117 58.200 0.198 0.000 1.061 296 S CB 0.183 63.461 63.200 0.129 0.000 0.812 296 S HN 0.531 nan 8.310 nan 0.000 0.500 297 R N 1.536 122.153 120.500 0.195 0.000 2.285 297 R HA -0.094 4.243 4.340 -0.004 0.000 0.213 297 R C 1.460 177.745 176.300 -0.025 0.000 1.068 297 R CA 1.614 57.718 56.100 0.007 0.000 1.004 297 R CB -1.013 29.265 30.300 -0.036 0.000 0.873 297 R HN 0.729 nan 8.270 nan 0.000 0.467 298 T N -2.622 111.941 114.554 0.014 0.000 3.023 298 T HA 0.005 4.353 4.350 -0.004 0.000 0.266 298 T C -0.049 174.642 174.700 -0.014 0.000 1.093 298 T CA 0.346 62.448 62.100 0.003 0.000 1.129 298 T CB -0.042 68.841 68.868 0.025 0.000 0.899 298 T HN 0.135 nan 8.240 nan 0.000 0.491 299 D N 1.010 121.393 120.400 -0.028 0.000 2.163 299 D HA 0.609 5.247 4.640 -0.004 0.000 0.248 299 D C 0.684 176.924 176.300 -0.100 0.000 1.035 299 D CA -0.257 53.717 54.000 -0.044 0.000 0.872 299 D CB 1.372 42.155 40.800 -0.029 0.000 1.183 299 D HN 0.293 nan 8.370 nan 0.000 0.445 300 G N 0.052 108.812 108.800 -0.067 0.000 2.516 300 G HA2 -0.002 3.955 3.960 -0.004 0.000 0.276 300 G HA3 -0.002 3.955 3.960 -0.004 0.000 0.276 300 G C 0.366 175.187 174.900 -0.131 0.000 1.390 300 G CA -0.141 44.918 45.100 -0.068 0.000 1.050 300 G HN 0.557 nan 8.290 nan 0.000 0.519 301 Y N -0.827 119.448 120.300 -0.042 0.000 2.421 301 Y HA -0.093 4.455 4.550 -0.004 0.000 0.292 301 Y C 2.631 178.508 175.900 -0.038 0.000 1.136 301 Y CA 1.428 59.479 58.100 -0.082 0.000 1.255 301 Y CB 0.296 38.768 38.460 0.020 0.000 0.991 301 Y HN 0.347 nan 8.280 nan 0.000 0.552 302 D N -0.974 119.534 120.400 0.180 0.000 2.117 302 D HA -0.131 4.506 4.640 -0.004 0.000 0.198 302 D C 2.358 178.720 176.300 0.103 0.000 0.982 302 D CA 1.412 55.523 54.000 0.185 0.000 0.828 302 D CB -0.670 40.211 40.800 0.136 0.000 0.967 302 D HN 0.396 nan 8.370 nan 0.000 0.464 303 G N 0.485 109.297 108.800 0.020 0.000 2.408 303 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.217 303 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.217 303 G C 1.849 176.706 174.900 -0.071 0.000 1.150 303 G CA 0.793 45.887 45.100 -0.009 0.000 0.776 303 G HN 0.222 nan 8.290 nan 0.000 0.542 304 V N -0.037 119.740 119.914 -0.228 0.000 2.252 304 V HA -0.237 3.881 4.120 -0.004 0.000 0.249 304 V C 2.466 178.345 176.094 -0.357 0.000 1.056 304 V CA 2.079 64.121 62.300 -0.430 0.000 1.022 304 V CB -0.788 30.558 31.823 -0.795 0.000 0.641 304 V HN 0.655 nan 8.190 nan 0.000 0.445 305 W N -0.284 121.056 121.300 0.066 0.000 2.436 305 W HA -0.053 4.605 4.660 -0.004 0.000 0.284 305 W C 2.293 178.814 176.519 0.003 0.000 1.225 305 W CA 0.445 57.805 57.345 0.026 0.000 1.271 305 W CB -0.423 29.060 29.460 0.039 0.000 1.114 305 W HN 0.214 nan 8.180 nan 0.000 0.559 306 D N 0.249 120.750 120.400 0.169 0.000 2.117 306 D HA -0.200 4.438 4.640 -0.004 0.000 0.197 306 D C 2.361 178.688 176.300 0.045 0.000 0.987 306 D CA 2.174 56.233 54.000 0.097 0.000 0.829 306 D CB -0.780 40.067 40.800 0.077 0.000 0.961 306 D HN 0.118 nan 8.370 nan 0.000 0.460 307 S N 0.663 116.385 115.700 0.036 0.000 2.356 307 S HA -0.140 4.327 4.470 -0.004 0.000 0.223 307 S C 2.211 176.757 174.600 -0.090 0.000 1.032 307 S CA 1.653 59.857 58.200 0.007 0.000 1.005 307 S CB -0.437 62.855 63.200 0.153 0.000 0.867 307 S HN 0.205 nan 8.310 nan 0.000 0.449 308 A N 1.727 124.553 122.820 0.009 0.000 1.972 308 A HA -0.017 4.300 4.320 -0.004 0.000 0.219 308 A C 2.209 179.738 177.584 -0.091 0.000 1.169 308 A CA 1.931 53.927 52.037 -0.069 0.000 0.635 308 A CB -0.718 18.205 19.000 -0.127 0.000 0.810 308 A HN 0.518 nan 8.150 nan 0.000 0.446 309 K N 0.102 120.480 120.400 -0.036 0.000 2.025 309 K HA 0.066 4.383 4.320 -0.004 0.000 0.207 309 K C 2.116 178.663 176.600 -0.087 0.000 1.049 309 K CA 1.466 57.739 56.287 -0.022 0.000 0.933 309 K CB -0.660 31.858 32.500 0.030 0.000 0.714 309 K HN 0.332 nan 8.250 nan 0.000 0.438 310 A N 1.317 124.068 122.820 -0.116 0.000 1.892 310 A HA -0.250 4.067 4.320 -0.004 0.000 0.218 310 A C 1.992 179.407 177.584 -0.281 0.000 1.188 310 A CA 2.019 53.969 52.037 -0.145 0.000 0.631 310 A CB -0.806 18.123 19.000 -0.120 0.000 0.822 310 A HN 0.401 nan 8.150 nan 0.000 0.447 311 N N -0.383 118.016 118.700 -0.503 0.000 2.018 311 N HA -0.195 4.542 4.740 -0.004 0.000 0.196 311 N C 1.896 176.908 175.510 -0.829 0.000 1.043 311 N CA 2.093 54.600 53.050 -0.904 0.000 0.856 311 N CB -0.385 37.170 38.487 -1.553 0.000 1.042 311 N HN 0.578 nan 8.380 nan 0.000 0.423 312 M N 0.560 119.757 119.600 -0.673 0.000 2.086 312 M HA -0.109 4.369 4.480 -0.004 0.000 0.261 312 M C 2.358 178.559 176.300 -0.164 0.000 1.067 312 M CA 1.173 56.145 55.300 -0.547 0.000 1.116 312 M CB -0.302 32.141 32.600 -0.262 0.000 1.348 312 M HN 0.027 nan 8.290 nan 0.000 0.407 313 S N 0.443 116.099 115.700 -0.073 0.000 2.359 313 S HA -0.173 4.294 4.470 -0.004 0.000 0.222 313 S C 1.911 176.548 174.600 0.061 0.000 1.038 313 S CA 1.376 59.589 58.200 0.022 0.000 1.051 313 S CB -0.282 62.926 63.200 0.012 0.000 0.944 313 S HN 0.349 nan 8.310 nan 0.000 0.433 314 M N 0.163 119.783 119.600 0.033 0.000 2.110 314 M HA -0.154 4.323 4.480 -0.004 0.000 0.257 314 M C 2.033 178.447 176.300 0.189 0.000 1.071 314 M CA 1.714 57.057 55.300 0.071 0.000 1.096 314 M CB -1.457 31.160 32.600 0.030 0.000 1.300 314 M HN 0.403 nan 8.290 nan 0.000 0.411 315 Y N 0.711 121.111 120.300 0.166 0.000 2.181 315 Y HA -0.197 4.351 4.550 -0.004 0.000 0.288 315 Y C 2.236 178.283 175.900 0.245 0.000 1.146 315 Y CA 1.706 59.988 58.100 0.304 0.000 1.164 315 Y CB -0.415 38.221 38.460 0.293 0.000 0.982 315 Y HN 0.145 nan 8.280 nan 0.000 0.515 316 L N -0.970 120.513 121.223 0.433 0.000 2.056 316 L HA -0.227 4.110 4.340 -0.004 0.000 0.207 316 L C 2.417 179.400 176.870 0.187 0.000 1.078 316 L CA 0.911 55.952 54.840 0.335 0.000 0.749 316 L CB -0.660 41.588 42.059 0.314 0.000 0.901 316 L HN 0.253 nan 8.230 nan 0.000 0.433 317 L N -0.390 120.918 121.223 0.141 0.000 1.989 317 L HA -0.271 4.067 4.340 -0.004 0.000 0.211 317 L C 2.585 179.511 176.870 0.093 0.000 1.071 317 L CA 1.494 56.392 54.840 0.095 0.000 0.749 317 L CB -0.604 41.495 42.059 0.066 0.000 0.890 317 L HN 0.261 nan 8.230 nan 0.000 0.431 318 L N -0.155 121.116 121.223 0.081 0.000 2.012 318 L HA -0.279 4.059 4.340 -0.004 0.000 0.210 318 L C 2.727 179.610 176.870 0.022 0.000 1.073 318 L CA 1.512 56.396 54.840 0.074 0.000 0.748 318 L CB -0.568 41.498 42.059 0.011 0.000 0.891 318 L HN 0.277 nan 8.230 nan 0.000 0.431 319 K N 0.283 120.674 120.400 -0.014 0.000 2.059 319 K HA -0.296 4.022 4.320 -0.004 0.000 0.212 319 K C 2.100 178.724 176.600 0.040 0.000 1.050 319 K CA 2.078 58.359 56.287 -0.010 0.000 0.927 319 K CB -0.111 32.454 32.500 0.108 0.000 0.714 319 K HN 0.313 nan 8.250 nan 0.000 0.447 320 E N 0.289 120.539 120.200 0.083 0.000 2.031 320 E HA -0.226 4.122 4.350 -0.004 0.000 0.193 320 E C 2.067 178.742 176.600 0.126 0.000 0.994 320 E CA 1.282 57.739 56.400 0.095 0.000 0.800 320 E CB 0.052 29.810 29.700 0.096 0.000 0.752 320 E HN 0.299 nan 8.360 nan 0.000 0.447 321 R N 0.002 120.602 120.500 0.167 0.000 2.096 321 R HA -0.084 4.254 4.340 -0.004 0.000 0.235 321 R C 2.327 178.838 176.300 0.352 0.000 1.127 321 R CA 1.228 57.492 56.100 0.274 0.000 0.968 321 R CB -0.244 30.223 30.300 0.278 0.000 0.861 321 R HN 0.172 nan 8.270 nan 0.000 0.440 322 A N 0.671 123.593 122.820 0.171 0.000 2.016 322 A HA 0.004 4.322 4.320 -0.004 0.000 0.217 322 A C 2.043 179.654 177.584 0.045 0.000 1.162 322 A CA 0.724 52.750 52.037 -0.019 0.000 0.662 322 A CB -0.225 18.484 19.000 -0.484 0.000 0.812 322 A HN 0.140 nan 8.150 nan 0.000 0.450 323 L N -0.891 120.357 121.223 0.042 0.000 2.044 323 L HA -0.111 4.227 4.340 -0.004 0.000 0.205 323 L C 3.076 179.973 176.870 0.044 0.000 1.075 323 L CA 1.039 55.895 54.840 0.026 0.000 0.747 323 L CB -0.607 41.470 42.059 0.029 0.000 0.903 323 L HN 0.390 nan 8.230 nan 0.000 0.435 324 A N -0.011 122.872 122.820 0.104 0.000 1.933 324 A HA -0.267 4.050 4.320 -0.004 0.000 0.218 324 A C 2.246 179.809 177.584 -0.036 0.000 1.175 324 A CA 1.461 53.575 52.037 0.129 0.000 0.628 324 A CB -0.898 18.260 19.000 0.263 0.000 0.814 324 A HN 0.452 nan 8.150 nan 0.000 0.444 325 F N 0.372 120.109 119.950 -0.355 0.000 2.046 325 F HA -0.265 4.260 4.527 -0.004 0.000 0.297 325 F C 2.471 178.076 175.800 -0.325 0.000 1.123 325 F CA 1.772 59.363 58.000 -0.682 0.000 1.199 325 F CB 0.016 38.931 39.000 -0.142 0.000 0.972 325 F HN 0.082 nan 8.300 nan 0.000 0.474 326 R N 0.840 121.120 120.500 -0.366 0.000 2.115 326 R HA 0.037 4.374 4.340 -0.004 0.000 0.226 326 R C 2.248 178.436 176.300 -0.186 0.000 1.100 326 R CA 1.030 56.892 56.100 -0.395 0.000 0.980 326 R CB -1.532 28.603 30.300 -0.275 0.000 0.875 326 R HN 0.451 nan 8.270 nan 0.000 0.445 327 A N 1.301 124.059 122.820 -0.103 0.000 1.969 327 A HA -0.109 4.208 4.320 -0.004 0.000 0.218 327 A C 0.773 178.347 177.584 -0.016 0.000 1.169 327 A CA 0.454 52.469 52.037 -0.037 0.000 0.635 327 A CB -0.399 18.601 19.000 -0.001 0.000 0.810 327 A HN 0.168 nan 8.150 nan 0.000 0.445 328 D N -0.068 120.322 120.400 -0.017 0.000 2.451 328 D HA 0.098 4.736 4.640 -0.004 0.000 0.254 328 D C -1.640 174.687 176.300 0.045 0.000 1.204 328 D CA -1.566 52.466 54.000 0.053 0.000 0.896 328 D CB 0.949 41.832 40.800 0.137 0.000 1.136 328 D HN 0.053 nan 8.370 nan 0.000 0.499 329 P HA -0.114 nan 4.420 nan 0.000 0.216 329 P C 0.985 178.330 177.300 0.075 0.000 1.150 329 P CA 0.932 64.066 63.100 0.056 0.000 0.837 329 P CB 0.295 32.024 31.700 0.049 0.000 0.786 330 E N -0.694 119.565 120.200 0.098 0.000 2.150 330 E HA -0.092 4.255 4.350 -0.004 0.000 0.193 330 E C 1.914 178.591 176.600 0.128 0.000 0.985 330 E CA 0.965 57.432 56.400 0.112 0.000 0.814 330 E CB -0.383 29.393 29.700 0.127 0.000 0.752 330 E HN 0.106 nan 8.360 nan 0.000 0.466 331 V N 1.496 121.487 119.914 0.128 0.000 2.379 331 V HA -0.247 3.870 4.120 -0.004 0.000 0.245 331 V C 2.248 178.386 176.094 0.074 0.000 1.044 331 V CA 1.598 63.962 62.300 0.107 0.000 1.036 331 V CB -0.409 31.425 31.823 0.019 0.000 0.664 331 V HN 0.244 nan 8.190 nan 0.000 0.453 332 Q N -0.447 119.397 119.800 0.073 0.000 2.124 332 Q HA -0.229 4.108 4.340 -0.004 0.000 0.202 332 Q C 2.348 178.469 176.000 0.202 0.000 0.977 332 Q CA 1.498 57.395 55.803 0.156 0.000 0.850 332 Q CB -0.226 28.578 28.738 0.110 0.000 0.901 332 Q HN 0.587 nan 8.270 nan 0.000 0.429 333 E N 0.906 121.189 120.200 0.139 0.000 2.047 333 E HA -0.162 4.186 4.350 -0.004 0.000 0.191 333 E C 1.984 178.661 176.600 0.128 0.000 0.987 333 E CA 1.069 57.545 56.400 0.126 0.000 0.799 333 E CB -0.022 29.730 29.700 0.088 0.000 0.752 333 E HN 0.305 nan 8.360 nan 0.000 0.449 334 A N 1.053 123.945 122.820 0.119 0.000 1.908 334 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 334 A C 2.327 179.974 177.584 0.105 0.000 1.181 334 A CA 2.026 54.131 52.037 0.113 0.000 0.627 334 A CB -0.583 18.501 19.000 0.141 0.000 0.818 334 A HN 0.286 nan 8.150 nan 0.000 0.445 335 M N -1.048 118.606 119.600 0.091 0.000 2.117 335 M HA -0.152 4.326 4.480 -0.004 0.000 0.262 335 M C 2.327 178.594 176.300 -0.054 0.000 1.065 335 M CA 1.871 57.147 55.300 -0.039 0.000 1.114 335 M CB -0.283 32.195 32.600 -0.203 0.000 1.361 335 M HN 0.374 nan 8.290 nan 0.000 0.408 336 K N -0.089 120.439 120.400 0.214 0.000 2.002 336 K HA -0.130 4.187 4.320 -0.004 0.000 0.209 336 K C 1.861 178.544 176.600 0.137 0.000 1.048 336 K CA 1.930 58.400 56.287 0.305 0.000 0.930 336 K CB -0.211 32.483 32.500 0.322 0.000 0.714 336 K HN 0.281 nan 8.250 nan 0.000 0.438 337 T N 0.759 115.365 114.554 0.087 0.000 2.699 337 T HA -0.112 4.235 4.350 -0.004 0.000 0.268 337 T C 1.903 176.594 174.700 -0.014 0.000 1.036 337 T CA 1.816 63.931 62.100 0.025 0.000 1.147 337 T CB -0.209 68.666 68.868 0.013 0.000 0.862 337 T HN 0.192 nan 8.240 nan 0.000 0.446 338 S N -0.100 115.604 115.700 0.006 0.000 2.515 338 S HA 0.283 4.751 4.470 -0.004 0.000 0.231 338 S C 1.708 176.389 174.600 0.135 0.000 0.987 338 S CA 0.621 58.819 58.200 -0.002 0.000 0.936 338 S CB -0.234 63.030 63.200 0.107 0.000 0.766 338 S HN 0.826 nan 8.310 nan 0.000 0.528 339 G N 0.724 109.586 108.800 0.102 0.000 2.137 339 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.237 339 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.237 339 G C 0.686 175.621 174.900 0.058 0.000 1.002 339 G CA 0.265 45.443 45.100 0.129 0.000 0.702 339 G HN 0.372 nan 8.290 nan 0.000 0.515 340 V N -0.515 119.335 119.914 -0.106 0.000 2.407 340 V HA -0.119 3.998 4.120 -0.004 0.000 0.248 340 V C 2.433 178.357 176.094 -0.283 0.000 1.055 340 V CA 2.612 64.753 62.300 -0.265 0.000 1.049 340 V CB -0.681 30.884 31.823 -0.429 0.000 0.662 340 V HN 0.497 nan 8.190 nan 0.000 0.455 341 F N 0.046 120.043 119.950 0.079 0.000 2.270 341 F HA -0.007 4.517 4.527 -0.004 0.000 0.295 341 F C 2.442 178.277 175.800 0.058 0.000 1.087 341 F CA 1.154 59.189 58.000 0.059 0.000 1.365 341 F CB -0.400 38.628 39.000 0.047 0.000 1.056 341 F HN 0.086 nan 8.300 nan 0.000 0.506 342 E N 0.980 121.297 120.200 0.195 0.000 2.130 342 E HA -0.269 4.078 4.350 -0.004 0.000 0.196 342 E C 2.117 178.781 176.600 0.106 0.000 0.998 342 E CA 1.112 57.597 56.400 0.142 0.000 0.806 342 E CB -0.236 29.544 29.700 0.133 0.000 0.738 342 E HN 0.336 nan 8.360 nan 0.000 0.459 343 L N 0.055 121.328 121.223 0.083 0.000 2.265 343 L HA -0.053 4.284 4.340 -0.004 0.000 0.215 343 L C 2.000 178.893 176.870 0.038 0.000 1.117 343 L CA 1.878 56.745 54.840 0.046 0.000 0.782 343 L CB -0.467 41.602 42.059 0.016 0.000 0.914 343 L HN 0.177 nan 8.230 nan 0.000 0.441 344 G N -1.156 107.685 108.800 0.068 0.000 2.443 344 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.219 344 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.219 344 G C 0.507 175.446 174.900 0.064 0.000 1.131 344 G CA 0.052 45.197 45.100 0.075 0.000 0.775 344 G HN 0.501 nan 8.290 nan 0.000 0.547 345 E N 1.179 121.419 120.200 0.067 0.000 2.331 345 E HA 0.369 4.717 4.350 -0.004 0.000 0.272 345 E C 0.382 177.005 176.600 0.038 0.000 1.036 345 E CA -0.285 56.146 56.400 0.053 0.000 0.864 345 E CB 0.785 30.518 29.700 0.056 0.000 1.035 345 E HN 0.192 nan 8.360 nan 0.000 0.408 346 T N 0.093 114.666 114.554 0.031 0.000 2.932 346 T HA -0.010 4.337 4.350 -0.004 0.000 0.312 346 T C 1.065 175.776 174.700 0.018 0.000 1.071 346 T CA -0.400 61.713 62.100 0.022 0.000 1.128 346 T CB 1.062 69.941 68.868 0.019 0.000 0.984 346 T HN 0.373 nan 8.240 nan 0.000 0.549 347 T N 2.418 116.978 114.554 0.010 0.000 2.708 347 T HA 0.050 4.398 4.350 -0.004 0.000 0.266 347 T C 0.848 175.548 174.700 0.000 0.000 1.037 347 T CA 1.001 63.103 62.100 0.002 0.000 1.146 347 T CB -0.398 68.464 68.868 -0.010 0.000 0.865 347 T HN 0.487 nan 8.240 nan 0.000 0.435 348 L N 1.723 122.945 121.223 -0.000 0.000 2.379 348 L HA 0.358 4.695 4.340 -0.004 0.000 0.269 348 L C 0.411 177.285 176.870 0.006 0.000 1.084 348 L CA -1.020 53.819 54.840 -0.001 0.000 0.802 348 L CB 0.460 42.516 42.059 -0.005 0.000 1.175 348 L HN 0.060 nan 8.230 nan 0.000 0.448 349 N N 0.909 119.613 118.700 0.006 0.000 2.503 349 N HA 0.257 4.994 4.740 -0.004 0.000 0.267 349 N C -0.152 175.363 175.510 0.007 0.000 1.214 349 N CA -0.360 52.696 53.050 0.010 0.000 0.959 349 N CB 1.174 39.668 38.487 0.011 0.000 1.142 349 N HN 0.720 nan 8.380 nan 0.000 0.455 350 A N 0.497 123.322 122.820 0.009 0.000 2.566 350 A HA 0.348 4.665 4.320 -0.004 0.000 0.245 350 A C 1.450 179.037 177.584 0.005 0.000 1.056 350 A CA 0.767 52.808 52.037 0.007 0.000 0.757 350 A CB -0.938 18.067 19.000 0.007 0.000 0.979 350 A HN 0.955 nan 8.150 nan 0.000 0.508 351 G N 1.383 110.185 108.800 0.003 0.000 2.245 351 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.264 351 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.264 351 G C 0.295 175.196 174.900 0.001 0.000 0.985 351 G CA 0.724 45.825 45.100 0.002 0.000 0.625 351 G HN 1.123 nan 8.290 nan 0.000 0.536 352 E N 1.383 121.583 120.200 0.001 0.000 2.376 352 E HA 0.475 4.823 4.350 -0.004 0.000 0.266 352 E C 0.951 177.549 176.600 -0.004 0.000 1.009 352 E CA 0.333 56.733 56.400 -0.000 0.000 0.902 352 E CB 0.366 30.066 29.700 0.000 0.000 0.972 352 E HN 0.536 nan 8.360 nan 0.000 0.439 353 S N 3.068 118.764 115.700 -0.006 0.000 2.722 353 S HA 0.520 4.988 4.470 -0.004 0.000 0.292 353 S C 1.023 175.614 174.600 -0.016 0.000 1.135 353 S CA -0.180 58.014 58.200 -0.010 0.000 1.003 353 S CB 1.672 64.867 63.200 -0.009 0.000 1.067 353 S HN 0.602 nan 8.310 nan 0.000 0.546 354 A N 1.537 124.344 122.820 -0.021 0.000 1.883 354 A HA 0.121 4.439 4.320 -0.004 0.000 0.217 354 A C 2.428 179.992 177.584 -0.033 0.000 1.186 354 A CA 2.136 54.154 52.037 -0.032 0.000 0.624 354 A CB -1.830 17.149 19.000 -0.035 0.000 0.822 354 A HN 1.431 nan 8.150 nan 0.000 0.444 355 A N 0.237 123.042 122.820 -0.024 0.000 1.865 355 A HA -0.236 4.081 4.320 -0.004 0.000 0.217 355 A C 1.782 179.358 177.584 -0.014 0.000 1.191 355 A CA 2.035 54.060 52.037 -0.020 0.000 0.623 355 A CB -0.803 18.189 19.000 -0.014 0.000 0.826 355 A HN 0.507 nan 8.150 nan 0.000 0.444 356 D N -0.223 120.171 120.400 -0.009 0.000 2.137 356 D HA -0.206 4.431 4.640 -0.004 0.000 0.189 356 D C 1.903 178.202 176.300 -0.003 0.000 0.998 356 D CA 1.743 55.742 54.000 -0.002 0.000 0.839 356 D CB -0.845 39.955 40.800 -0.001 0.000 0.962 356 D HN 0.397 nan 8.370 nan 0.000 0.446 357 L N 0.159 121.375 121.223 -0.012 0.000 2.013 357 L HA -0.185 4.153 4.340 -0.004 0.000 0.212 357 L C 2.366 179.225 176.870 -0.018 0.000 1.073 357 L CA 1.731 56.562 54.840 -0.016 0.000 0.753 357 L CB -0.553 41.487 42.059 -0.032 0.000 0.890 357 L HN 0.015 nan 8.230 nan 0.000 0.432 358 M N -0.365 119.211 119.600 -0.039 0.000 2.089 358 M HA -0.284 4.193 4.480 -0.004 0.000 0.257 358 M C 1.863 178.167 176.300 0.007 0.000 1.071 358 M CA 2.124 57.392 55.300 -0.054 0.000 1.096 358 M CB -0.530 32.032 32.600 -0.063 0.000 1.330 358 M HN 0.453 nan 8.290 nan 0.000 0.403 359 N N 0.321 119.032 118.700 0.019 0.000 2.550 359 N HA -0.080 4.657 4.740 -0.004 0.000 0.186 359 N C -0.179 175.360 175.510 0.049 0.000 1.110 359 N CA 0.539 53.610 53.050 0.035 0.000 0.912 359 N CB -0.184 38.315 38.487 0.020 0.000 0.968 359 N HN 0.283 nan 8.380 nan 0.000 0.448 360 D N 0.165 120.598 120.400 0.054 0.000 2.411 360 D HA 0.064 4.701 4.640 -0.004 0.000 0.225 360 D C 1.159 177.516 176.300 0.094 0.000 1.156 360 D CA -0.148 53.888 54.000 0.061 0.000 0.874 360 D CB 0.900 41.728 40.800 0.046 0.000 1.034 360 D HN -0.113 nan 8.370 nan 0.000 0.502 361 S N 3.343 119.096 115.700 0.088 0.000 2.383 361 S HA -0.237 4.231 4.470 -0.004 0.000 0.229 361 S C 1.971 176.636 174.600 0.109 0.000 1.030 361 S CA 1.406 59.664 58.200 0.096 0.000 1.002 361 S CB -0.240 63.000 63.200 0.067 0.000 0.829 361 S HN 0.532 nan 8.310 nan 0.000 0.467 362 A N 0.440 123.323 122.820 0.106 0.000 2.015 362 A HA 0.071 4.389 4.320 -0.004 0.000 0.219 362 A C 2.383 180.087 177.584 0.200 0.000 1.163 362 A CA 1.722 53.844 52.037 0.142 0.000 0.646 362 A CB -0.842 18.228 19.000 0.117 0.000 0.806 362 A HN 0.589 nan 8.150 nan 0.000 0.448 363 S N -2.415 113.365 115.700 0.133 0.000 2.461 363 S HA 0.164 4.632 4.470 -0.004 0.000 0.228 363 S C 1.117 175.765 174.600 0.081 0.000 1.005 363 S CA 1.127 59.359 58.200 0.052 0.000 0.942 363 S CB -0.149 63.062 63.200 0.019 0.000 0.776 363 S HN 0.660 nan 8.310 nan 0.000 0.514 364 F N 0.432 120.390 119.950 0.013 0.000 1.885 364 F HA 0.490 5.014 4.527 -0.004 0.000 0.228 364 F C 1.973 177.834 175.800 0.101 0.000 1.217 364 F CA 0.377 58.394 58.000 0.028 0.000 1.307 364 F CB -0.742 38.249 39.000 -0.014 0.000 1.822 364 F HN -0.015 nan 8.300 nan 0.000 0.336 365 A N 0.313 123.094 122.820 -0.066 0.000 1.917 365 A HA -0.023 4.294 4.320 -0.004 0.000 0.219 365 A C 2.003 179.536 177.584 -0.085 0.000 1.182 365 A CA 1.912 53.860 52.037 -0.148 0.000 0.633 365 A CB -1.714 17.295 19.000 0.014 0.000 0.819 365 A HN 0.603 nan 8.150 nan 0.000 0.448 366 G N -2.161 106.646 108.800 0.011 0.000 3.448 366 G HA2 0.384 4.341 3.960 -0.004 0.000 0.261 366 G HA3 0.384 4.341 3.960 -0.004 0.000 0.261 366 G C -0.034 174.904 174.900 0.065 0.000 1.173 366 G CA -0.408 44.706 45.100 0.023 0.000 0.835 366 G HN 0.330 nan 8.290 nan 0.000 0.534 367 F N 1.110 121.011 119.950 -0.082 0.000 2.396 367 F HA 0.404 4.929 4.527 -0.004 0.000 0.343 367 F C -0.278 175.486 175.800 -0.060 0.000 1.104 367 F CA -1.230 56.740 58.000 -0.050 0.000 1.161 367 F CB 1.516 40.498 39.000 -0.030 0.000 1.146 367 F HN -0.023 nan 8.300 nan 0.000 0.522 368 D N 5.181 125.156 120.400 -0.708 0.000 2.479 368 D HA 0.289 4.926 4.640 -0.004 0.000 0.218 368 D C 0.747 176.659 176.300 -0.646 0.000 1.131 368 D CA 0.150 53.856 54.000 -0.490 0.000 0.916 368 D CB 1.139 41.742 40.800 -0.328 0.000 1.022 368 D HN 0.664 nan 8.370 nan 0.000 0.515 369 A N 4.346 126.977 122.820 -0.315 0.000 1.902 369 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 369 A C 1.829 179.370 177.584 -0.073 0.000 1.181 369 A CA 1.113 53.120 52.037 -0.052 0.000 0.623 369 A CB -0.223 18.864 19.000 0.145 0.000 0.818 369 A HN 0.577 nan 8.150 nan 0.000 0.443 370 E N 0.331 120.480 120.200 -0.086 0.000 2.204 370 E HA -0.080 4.268 4.350 -0.004 0.000 0.194 370 E C 2.128 178.676 176.600 -0.087 0.000 0.989 370 E CA 1.112 57.475 56.400 -0.062 0.000 0.824 370 E CB -0.655 29.013 29.700 -0.053 0.000 0.756 370 E HN 0.605 nan 8.360 nan 0.000 0.477 371 A N 1.953 124.685 122.820 -0.148 0.000 1.872 371 A HA 0.099 4.416 4.320 -0.004 0.000 0.214 371 A C 2.507 180.014 177.584 -0.129 0.000 1.187 371 A CA 1.639 53.592 52.037 -0.140 0.000 0.614 371 A CB -0.614 18.288 19.000 -0.164 0.000 0.826 371 A HN 0.272 nan 8.150 nan 0.000 0.442 372 A N 0.116 122.834 122.820 -0.169 0.000 1.940 372 A HA 0.093 4.410 4.320 -0.004 0.000 0.219 372 A C 2.384 179.973 177.584 0.008 0.000 1.176 372 A CA 2.088 54.089 52.037 -0.060 0.000 0.631 372 A CB -1.001 18.012 19.000 0.021 0.000 0.814 372 A HN 1.167 nan 8.150 nan 0.000 0.446 373 A N -0.820 122.014 122.820 0.023 0.000 2.225 373 A HA -0.069 4.248 4.320 -0.004 0.000 0.215 373 A C 1.739 179.334 177.584 0.019 0.000 1.164 373 A CA 1.415 53.484 52.037 0.054 0.000 0.710 373 A CB -0.292 18.740 19.000 0.054 0.000 0.780 373 A HN 0.478 nan 8.150 nan 0.000 0.473 374 E N -0.226 119.955 120.200 -0.030 0.000 2.299 374 E HA -0.030 4.317 4.350 -0.004 0.000 0.193 374 E C 0.933 177.471 176.600 -0.102 0.000 0.998 374 E CA -0.043 56.325 56.400 -0.053 0.000 0.851 374 E CB -0.211 29.453 29.700 -0.062 0.000 0.795 374 E HN 0.614 nan 8.360 nan 0.000 0.492 375 R N 2.462 122.860 120.500 -0.170 0.000 2.523 375 R HA -0.081 4.257 4.340 -0.004 0.000 0.281 375 R C 0.149 176.233 176.300 -0.360 0.000 0.969 375 R CA 0.110 56.012 56.100 -0.330 0.000 1.093 375 R CB 0.121 30.045 30.300 -0.627 0.000 0.917 375 R HN -0.156 nan 8.270 nan 0.000 0.408 376 N N 4.453 122.970 118.700 -0.305 0.000 2.415 376 N HA 0.008 4.746 4.740 -0.004 0.000 0.246 376 N C -0.134 175.163 175.510 -0.354 0.000 1.078 376 N CA 0.005 52.925 53.050 -0.216 0.000 0.942 376 N CB 0.277 38.689 38.487 -0.126 0.000 1.140 376 N HN 0.509 nan 8.380 nan 0.000 0.501 377 F N 3.136 122.911 119.950 -0.292 0.000 2.456 377 F HA 0.150 4.675 4.527 -0.004 0.000 0.298 377 F C 1.813 177.228 175.800 -0.642 0.000 1.104 377 F CA 0.755 58.376 58.000 -0.632 0.000 1.435 377 F CB -0.158 38.118 39.000 -1.207 0.000 1.078 377 F HN 0.663 nan 8.300 nan 0.000 0.546 378 A N -0.230 122.474 122.820 -0.192 0.000 2.791 378 A HA -0.281 4.036 4.320 -0.004 0.000 0.292 378 A C 1.081 178.695 177.584 0.050 0.000 1.487 378 A CA 0.760 52.764 52.037 -0.054 0.000 0.760 378 A CB -2.627 16.344 19.000 -0.047 0.000 1.031 378 A HN 0.532 nan 8.150 nan 0.000 0.503 379 F N -0.904 119.118 119.950 0.120 0.000 2.325 379 F HA -0.062 4.463 4.527 -0.004 0.000 0.299 379 F C 2.179 178.021 175.800 0.070 0.000 1.090 379 F CA 1.254 59.305 58.000 0.086 0.000 1.392 379 F CB -0.185 38.850 39.000 0.059 0.000 1.053 379 F HN 0.484 nan 8.300 nan 0.000 0.521 380 I N -0.142 120.564 120.570 0.226 0.000 2.202 380 I HA -0.257 3.910 4.170 -0.004 0.000 0.242 380 I C 2.596 178.790 176.117 0.129 0.000 1.091 380 I CA 1.202 62.589 61.300 0.145 0.000 1.368 380 I CB -0.481 37.581 38.000 0.102 0.000 1.058 380 I HN 0.009 nan 8.210 nan 0.000 0.410 381 R N 0.781 121.355 120.500 0.122 0.000 2.073 381 R HA -0.198 4.140 4.340 -0.004 0.000 0.234 381 R C 2.386 178.776 176.300 0.150 0.000 1.134 381 R CA 1.502 57.669 56.100 0.111 0.000 0.952 381 R CB -0.329 30.024 30.300 0.088 0.000 0.850 381 R HN 0.195 nan 8.270 nan 0.000 0.433 382 L N 1.611 122.949 121.223 0.192 0.000 2.013 382 L HA -0.230 4.108 4.340 -0.004 0.000 0.212 382 L C 1.807 178.834 176.870 0.261 0.000 1.073 382 L CA 2.064 57.054 54.840 0.250 0.000 0.753 382 L CB -0.932 41.299 42.059 0.287 0.000 0.890 382 L HN 0.195 nan 8.230 nan 0.000 0.432 383 N N -1.156 117.670 118.700 0.208 0.000 2.084 383 N HA -0.246 4.491 4.740 -0.004 0.000 0.190 383 N C 1.916 177.498 175.510 0.121 0.000 1.030 383 N CA 1.330 54.481 53.050 0.168 0.000 0.849 383 N CB -0.212 38.340 38.487 0.110 0.000 1.012 383 N HN 0.391 nan 8.380 nan 0.000 0.423 384 Q N 0.362 120.221 119.800 0.099 0.000 2.135 384 Q HA -0.008 4.329 4.340 -0.004 0.000 0.204 384 Q C 1.920 177.956 176.000 0.061 0.000 0.981 384 Q CA 1.298 57.135 55.803 0.058 0.000 0.856 384 Q CB -0.402 28.369 28.738 0.055 0.000 0.902 384 Q HN 0.505 nan 8.270 nan 0.000 0.425 385 L N -0.683 120.617 121.223 0.128 0.000 2.056 385 L HA -0.140 4.198 4.340 -0.004 0.000 0.207 385 L C 2.330 179.293 176.870 0.155 0.000 1.078 385 L CA 1.086 56.042 54.840 0.194 0.000 0.749 385 L CB -0.754 41.478 42.059 0.290 0.000 0.901 385 L HN 0.278 nan 8.230 nan 0.000 0.433 386 A N 0.400 123.234 122.820 0.022 0.000 1.902 386 A HA -0.178 4.140 4.320 -0.004 0.000 0.217 386 A C 2.115 179.395 177.584 -0.507 0.000 1.181 386 A CA 1.398 53.136 52.037 -0.500 0.000 0.623 386 A CB -0.498 18.178 19.000 -0.540 0.000 0.818 386 A HN 0.298 nan 8.150 nan 0.000 0.443 387 I N 0.223 120.623 120.570 -0.283 0.000 2.286 387 I HA -0.213 3.955 4.170 -0.004 0.000 0.248 387 I C 2.147 178.115 176.117 -0.248 0.000 1.115 387 I CA 1.504 62.629 61.300 -0.291 0.000 1.392 387 I CB -1.823 36.086 38.000 -0.151 0.000 1.065 387 I HN 0.459 nan 8.210 nan 0.000 0.418 388 E N -0.375 119.732 120.200 -0.155 0.000 2.150 388 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 388 E C 2.179 178.655 176.600 -0.207 0.000 0.985 388 E CA 0.601 56.912 56.400 -0.150 0.000 0.814 388 E CB -0.102 29.536 29.700 -0.103 0.000 0.752 388 E HN 0.552 nan 8.360 nan 0.000 0.466 389 H N 0.174 119.135 119.070 -0.181 0.000 2.326 389 H HA -0.084 4.470 4.556 -0.004 0.000 0.301 389 H C 2.278 177.442 175.328 -0.273 0.000 1.081 389 H CA 1.079 57.043 56.048 -0.141 0.000 1.334 389 H CB 0.002 29.750 29.762 -0.024 0.000 1.385 389 H HN 0.127 nan 8.280 nan 0.000 0.504 390 L N 1.218 122.153 121.223 -0.479 0.000 2.046 390 L HA -0.133 4.205 4.340 -0.004 0.000 0.208 390 L C 1.987 178.678 176.870 -0.300 0.000 1.077 390 L CA 1.416 55.889 54.840 -0.613 0.000 0.747 390 L CB -0.715 40.744 42.059 -1.001 0.000 0.896 390 L HN 0.153 nan 8.230 nan 0.000 0.432 391 L N -0.052 121.029 121.223 -0.237 0.000 2.650 391 L HA 0.166 4.504 4.340 -0.004 0.000 0.235 391 L C 1.350 178.151 176.870 -0.116 0.000 1.149 391 L CA 0.467 55.213 54.840 -0.156 0.000 0.887 391 L CB -1.361 40.617 42.059 -0.136 0.000 1.021 391 L HN 0.574 nan 8.230 nan 0.000 0.441 392 G N 0.850 109.584 108.800 -0.110 0.000 2.305 392 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.287 392 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.287 392 G C 0.994 175.838 174.900 -0.092 0.000 1.036 392 G CA 0.683 45.735 45.100 -0.080 0.000 0.887 392 G HN 0.555 nan 8.290 nan 0.000 0.505 393 S N -1.487 114.137 115.700 -0.125 0.000 2.468 393 S HA 0.280 4.747 4.470 -0.004 0.000 0.226 393 S C 1.455 175.965 174.600 -0.150 0.000 1.051 393 S CA 0.356 58.488 58.200 -0.112 0.000 0.943 393 S CB 0.413 63.555 63.200 -0.097 0.000 0.810 393 S HN 0.598 nan 8.310 nan 0.000 0.509 394 R N 0.000 120.342 120.500 -0.264 0.000 2.786 394 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.891 56.100 -0.349 0.000 0.921 394 R CB 0.000 29.846 30.300 -0.757 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535