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 2wpx_1_A DATA FIRST_RESID 5 DATA SEQUENCE AGELEFVPLA ANDDETVGQW LDLMALAAET GPRAAPPCNV DMVGSLRFAP DATA SEQUENCE PATALDDWVV RSGGRVVGAL RLALPDGAPT ARVDQLLVHP GRRRRGIGRA DATA SEQUENCE LWAHARELAR KHDRTTLTAT VVESLPSGPA QDPGPAAFAA AMGAHRSDIP DATA SEQUENCE AGTHQWLDLD RHDPLADGVP AVPAGYSLVT WGTITPDEYA VPVSELELXX DATA SEQUENCE XXXXXXRAAQ EVRTSYARQF ETMRVGRGRR AYHTGAVHDA TGALAGYTSV DATA SEQUENCE SKTTGNPAYA LQGMTVVHRE HRGHALGTLL KLANLEYVLR HEPEVRLVET DATA SEQUENCE ANAEDNHPMI AVNAALGFEP YDRWVFWTAE AGPS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.569 177.584 -0.026 0.000 1.274 5 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 5 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 6 G N -0.224 108.565 108.800 -0.017 0.000 2.250 6 G HA2 0.166 4.126 3.960 0.000 0.000 0.196 6 G HA3 0.166 4.126 3.960 0.000 0.000 0.196 6 G C -1.282 173.608 174.900 -0.016 0.000 1.308 6 G CA -0.232 44.860 45.100 -0.014 0.000 1.207 6 G HN 0.327 nan 8.290 nan 0.000 0.505 7 E N 1.049 121.237 120.200 -0.020 0.000 2.265 7 E HA 0.353 4.703 4.350 0.000 0.000 0.272 7 E C -0.147 176.421 176.600 -0.053 0.000 1.067 7 E CA 0.173 56.560 56.400 -0.020 0.000 0.900 7 E CB 0.710 30.402 29.700 -0.014 0.000 1.017 7 E HN 0.361 nan 8.360 nan 0.000 0.431 8 L N 3.072 124.255 121.223 -0.068 0.000 2.295 8 L HA 0.280 4.620 4.340 0.000 0.000 0.285 8 L C 0.671 177.412 176.870 -0.216 0.000 1.035 8 L CA -0.297 54.430 54.840 -0.188 0.000 0.806 8 L CB 1.198 43.090 42.059 -0.278 0.000 1.214 8 L HN 0.339 nan 8.230 nan 0.000 0.426 9 E N 2.950 123.002 120.200 -0.247 0.000 2.134 9 E HA 0.332 4.682 4.350 0.000 0.000 0.278 9 E C -1.432 174.990 176.600 -0.297 0.000 0.959 9 E CA -0.701 55.606 56.400 -0.155 0.000 0.783 9 E CB 0.938 30.598 29.700 -0.066 0.000 1.095 9 E HN 0.293 nan 8.360 nan 0.000 0.399 10 F N 3.748 123.686 119.950 -0.019 0.000 2.404 10 F HA 0.262 4.789 4.527 0.000 0.000 0.358 10 F C 0.253 176.218 175.800 0.274 0.000 1.120 10 F CA -0.580 57.438 58.000 0.030 0.000 1.144 10 F CB 1.404 40.195 39.000 -0.347 0.000 1.133 10 F HN 0.123 nan 8.300 nan 0.000 0.495 11 V N 5.905 126.074 119.914 0.425 0.000 2.656 11 V HA 0.650 4.770 4.120 0.000 0.000 0.307 11 V C -2.639 173.453 176.094 -0.004 0.000 1.051 11 V CA -2.860 59.566 62.300 0.210 0.000 0.893 11 V CB 2.211 34.071 31.823 0.062 0.000 0.999 11 V HN 0.382 nan 8.190 nan 0.000 0.426 12 P HA 0.157 nan 4.420 nan 0.000 0.267 12 P C -0.945 176.085 177.300 -0.450 0.000 1.200 12 P CA -0.091 62.466 63.100 -0.905 0.000 0.772 12 P CB 0.391 31.567 31.700 -0.874 0.000 0.855 13 L N 3.070 124.018 121.223 -0.459 0.000 2.259 13 L HA 0.601 4.941 4.340 0.000 0.000 0.288 13 L C -0.522 176.127 176.870 -0.369 0.000 1.051 13 L CA -0.484 54.125 54.840 -0.385 0.000 0.824 13 L CB -0.644 41.126 42.059 -0.482 0.000 1.206 13 L HN 0.356 nan 8.230 nan 0.000 0.429 14 A N 3.971 126.623 122.820 -0.280 0.000 2.350 14 A HA 0.777 5.097 4.320 0.000 0.000 0.324 14 A C 0.763 178.240 177.584 -0.178 0.000 1.118 14 A CA -0.082 51.819 52.037 -0.227 0.000 0.783 14 A CB 1.430 20.317 19.000 -0.189 0.000 1.236 14 A HN 0.980 nan 8.150 nan 0.000 0.457 15 A N 1.614 124.339 122.820 -0.159 0.000 2.119 15 A HA -0.057 4.263 4.320 0.000 0.000 0.217 15 A C 1.410 178.953 177.584 -0.069 0.000 1.153 15 A CA 1.451 53.422 52.037 -0.109 0.000 0.692 15 A CB -0.518 18.414 19.000 -0.113 0.000 0.799 15 A HN 0.884 nan 8.150 nan 0.000 0.458 16 N N 0.025 118.679 118.700 -0.077 0.000 2.467 16 N HA -0.066 4.674 4.740 0.000 0.000 0.184 16 N C -0.140 175.345 175.510 -0.042 0.000 1.106 16 N CA 0.581 53.600 53.050 -0.052 0.000 0.892 16 N CB -0.309 38.144 38.487 -0.057 0.000 0.969 16 N HN 0.308 nan 8.380 nan 0.000 0.454 17 D N 1.301 121.669 120.400 -0.053 0.000 2.522 17 D HA 0.091 4.731 4.640 0.000 0.000 0.218 17 D C -0.193 176.098 176.300 -0.015 0.000 1.149 17 D CA -0.370 53.605 54.000 -0.041 0.000 0.981 17 D CB 0.402 41.164 40.800 -0.063 0.000 1.041 17 D HN -0.093 nan 8.370 nan 0.000 0.518 18 D N 1.750 122.149 120.400 -0.001 0.000 2.123 18 D HA -0.204 4.436 4.640 0.000 0.000 0.196 18 D C 1.607 177.925 176.300 0.030 0.000 0.992 18 D CA 1.062 55.074 54.000 0.019 0.000 0.833 18 D CB 0.211 41.022 40.800 0.018 0.000 0.954 18 D HN 0.500 nan 8.370 nan 0.000 0.455 19 E N 0.093 120.305 120.200 0.020 0.000 2.031 19 E HA -0.150 4.200 4.350 0.000 0.000 0.193 19 E C 1.859 178.483 176.600 0.040 0.000 0.994 19 E CA 1.915 58.330 56.400 0.026 0.000 0.800 19 E CB -0.418 29.291 29.700 0.015 0.000 0.752 19 E HN 0.162 nan 8.360 nan 0.000 0.447 20 T N 0.083 114.654 114.554 0.027 0.000 2.746 20 T HA -0.119 4.231 4.350 0.000 0.000 0.267 20 T C 1.943 176.698 174.700 0.091 0.000 1.039 20 T CA 1.383 63.505 62.100 0.038 0.000 1.142 20 T CB -0.398 68.462 68.868 -0.013 0.000 0.866 20 T HN 0.020 nan 8.240 nan 0.000 0.444 21 V N 1.655 121.617 119.914 0.081 0.000 2.287 21 V HA -0.134 3.986 4.120 0.000 0.000 0.248 21 V C 2.912 179.157 176.094 0.251 0.000 1.053 21 V CA 1.989 64.402 62.300 0.189 0.000 1.027 21 V CB -1.514 30.394 31.823 0.143 0.000 0.646 21 V HN 0.600 nan 8.190 nan 0.000 0.447 22 G N -1.172 107.713 108.800 0.141 0.000 2.476 22 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 22 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 22 G C 1.514 176.476 174.900 0.103 0.000 1.164 22 G CA 1.079 46.240 45.100 0.103 0.000 0.768 22 G HN 0.536 nan 8.290 nan 0.000 0.560 23 Q N -1.241 118.629 119.800 0.117 0.000 2.096 23 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 23 Q C 2.209 178.312 176.000 0.173 0.000 0.982 23 Q CA 1.527 57.402 55.803 0.120 0.000 0.850 23 Q CB -0.265 28.538 28.738 0.109 0.000 0.901 23 Q HN 0.698 nan 8.270 nan 0.000 0.422 24 W N 1.096 122.403 121.300 0.012 0.000 2.358 24 W HA -0.168 4.492 4.660 0.000 0.000 0.303 24 W C 1.458 177.981 176.519 0.007 0.000 1.208 24 W CA 1.219 58.573 57.345 0.014 0.000 1.274 24 W CB -0.348 29.122 29.460 0.015 0.000 1.138 24 W HN 0.042 nan 8.180 nan 0.000 0.515 25 L N 0.386 121.565 121.223 -0.073 0.000 2.012 25 L HA -0.265 4.075 4.340 0.000 0.000 0.210 25 L C 2.321 179.066 176.870 -0.208 0.000 1.073 25 L CA 1.909 56.592 54.840 -0.263 0.000 0.748 25 L CB -1.078 40.938 42.059 -0.073 0.000 0.891 25 L HN -0.078 nan 8.230 nan 0.000 0.431 26 D N 0.050 120.396 120.400 -0.090 0.000 2.117 26 D HA -0.195 4.445 4.640 0.000 0.000 0.197 26 D C 2.070 178.303 176.300 -0.111 0.000 0.987 26 D CA 1.068 55.021 54.000 -0.078 0.000 0.829 26 D CB -0.298 40.490 40.800 -0.019 0.000 0.961 26 D HN 0.147 nan 8.370 nan 0.000 0.460 27 L N 0.234 121.403 121.223 -0.090 0.000 2.043 27 L HA -0.181 4.159 4.340 0.000 0.000 0.212 27 L C 2.223 178.982 176.870 -0.185 0.000 1.075 27 L CA 1.638 56.412 54.840 -0.111 0.000 0.752 27 L CB -0.388 41.665 42.059 -0.011 0.000 0.891 27 L HN -0.005 nan 8.230 nan 0.000 0.432 28 M N -1.222 118.219 119.600 -0.265 0.000 2.077 28 M HA -0.142 4.338 4.480 0.000 0.000 0.261 28 M C 2.354 178.531 176.300 -0.206 0.000 1.070 28 M CA 1.695 56.829 55.300 -0.277 0.000 1.125 28 M CB -0.574 31.763 32.600 -0.438 0.000 1.339 28 M HN 0.444 nan 8.290 nan 0.000 0.409 29 A N 0.556 123.259 122.820 -0.195 0.000 1.917 29 A HA -0.199 4.121 4.320 0.000 0.000 0.219 29 A C 2.156 179.662 177.584 -0.131 0.000 1.182 29 A CA 1.482 53.432 52.037 -0.146 0.000 0.633 29 A CB -1.002 17.925 19.000 -0.122 0.000 0.819 29 A HN 0.500 nan 8.150 nan 0.000 0.448 30 L N -0.681 120.452 121.223 -0.149 0.000 2.072 30 L HA -0.060 4.280 4.340 0.000 0.000 0.205 30 L C 2.673 179.445 176.870 -0.163 0.000 1.079 30 L CA 2.306 57.049 54.840 -0.162 0.000 0.752 30 L CB -1.296 40.632 42.059 -0.219 0.000 0.906 30 L HN 0.407 nan 8.230 nan 0.000 0.436 31 A N -0.212 122.505 122.820 -0.172 0.000 1.969 31 A HA -0.060 4.260 4.320 0.000 0.000 0.218 31 A C 2.367 179.896 177.584 -0.091 0.000 1.169 31 A CA 1.396 53.354 52.037 -0.132 0.000 0.635 31 A CB -0.656 18.274 19.000 -0.116 0.000 0.810 31 A HN 0.532 nan 8.150 nan 0.000 0.445 32 A N 0.023 122.786 122.820 -0.095 0.000 2.121 32 A HA -0.097 4.223 4.320 0.000 0.000 0.218 32 A C 1.743 179.293 177.584 -0.058 0.000 1.154 32 A CA 1.317 53.312 52.037 -0.069 0.000 0.679 32 A CB -0.445 18.505 19.000 -0.084 0.000 0.795 32 A HN 0.669 nan 8.150 nan 0.000 0.458 33 E N -0.402 119.758 120.200 -0.066 0.000 2.153 33 E HA -0.124 4.226 4.350 0.000 0.000 0.194 33 E C 1.450 178.030 176.600 -0.034 0.000 0.988 33 E CA 1.514 57.884 56.400 -0.051 0.000 0.811 33 E CB -0.181 29.486 29.700 -0.054 0.000 0.746 33 E HN 0.781 nan 8.360 nan 0.000 0.466 34 T N -2.638 111.896 114.554 -0.035 0.000 3.132 34 T HA 0.317 4.667 4.350 0.000 0.000 0.274 34 T C 0.689 175.388 174.700 -0.002 0.000 1.011 34 T CA -0.166 61.925 62.100 -0.017 0.000 0.899 34 T CB 0.826 69.682 68.868 -0.020 0.000 1.089 34 T HN 0.092 nan 8.240 nan 0.000 0.543 35 G N 2.215 111.014 108.800 -0.001 0.000 2.531 35 G HA2 0.612 4.572 3.960 0.000 0.000 0.253 35 G HA3 0.612 4.572 3.960 0.000 0.000 0.253 35 G C -2.376 172.565 174.900 0.067 0.000 1.439 35 G CA -1.346 43.767 45.100 0.023 0.000 1.056 35 G HN 0.290 nan 8.290 nan 0.000 0.555 36 P HA 0.212 nan 4.420 nan 0.000 0.269 36 P C 0.041 177.454 177.300 0.188 0.000 1.215 36 P CA -0.450 62.767 63.100 0.195 0.000 0.780 36 P CB 0.437 32.287 31.700 0.249 0.000 0.898 37 R N 1.446 122.072 120.500 0.210 0.000 2.481 37 R HA 0.290 4.630 4.340 0.000 0.000 0.291 37 R C -0.676 175.739 176.300 0.191 0.000 0.934 37 R CA 0.616 56.732 56.100 0.028 0.000 1.116 37 R CB -0.594 29.516 30.300 -0.316 0.000 0.895 37 R HN 0.630 nan 8.270 nan 0.000 0.410 38 A N 3.298 126.177 122.820 0.098 0.000 2.605 38 A HA 0.574 4.894 4.320 0.000 0.000 0.294 38 A C -1.267 176.345 177.584 0.046 0.000 1.062 38 A CA -0.342 51.845 52.037 0.250 0.000 0.682 38 A CB 1.159 20.276 19.000 0.196 0.000 1.278 38 A HN 0.881 nan 8.150 nan 0.000 0.410 39 A N 2.070 124.922 122.820 0.054 0.000 2.477 39 A HA 0.604 4.924 4.320 0.000 0.000 0.246 39 A C -2.188 175.204 177.584 -0.320 0.000 1.078 39 A CA -0.787 50.919 52.037 -0.552 0.000 0.770 39 A CB -0.869 17.917 19.000 -0.356 0.000 1.011 39 A HN 0.547 nan 8.150 nan 0.000 0.494 40 P HA 0.144 nan 4.420 nan 0.000 0.266 40 P C -2.483 174.720 177.300 -0.163 0.000 1.186 40 P CA -0.472 62.500 63.100 -0.212 0.000 0.767 40 P CB -0.375 31.207 31.700 -0.196 0.000 0.820 41 P HA 0.009 nan 4.420 nan 0.000 0.267 41 P C -0.347 176.892 177.300 -0.102 0.000 1.205 41 P CA -0.062 62.965 63.100 -0.122 0.000 0.765 41 P CB 0.231 31.826 31.700 -0.175 0.000 0.828 42 C N 4.631 123.892 119.300 -0.065 0.000 2.325 42 C HA 0.231 4.691 4.460 0.000 0.000 0.347 42 C C 1.753 176.730 174.990 -0.023 0.000 1.263 42 C CA -0.427 58.571 59.018 -0.033 0.000 1.806 42 C CB -1.297 26.442 27.740 -0.001 0.000 2.405 42 C HN 0.494 nan 8.230 nan 0.000 0.537 43 N N 3.316 122.002 118.700 -0.023 0.000 2.149 43 N HA -0.123 4.617 4.740 0.000 0.000 0.188 43 N C 1.776 177.317 175.510 0.051 0.000 1.019 43 N CA 1.405 54.454 53.050 -0.001 0.000 0.857 43 N CB -0.254 38.232 38.487 -0.001 0.000 0.997 43 N HN 0.688 nan 8.380 nan 0.000 0.426 44 V N 1.473 121.418 119.914 0.052 0.000 2.233 44 V HA -0.255 3.866 4.120 0.000 0.000 0.247 44 V C 2.162 178.317 176.094 0.101 0.000 1.050 44 V CA 2.062 64.408 62.300 0.078 0.000 1.010 44 V CB -0.709 31.152 31.823 0.063 0.000 0.637 44 V HN 0.255 nan 8.190 nan 0.000 0.444 45 D N -0.388 120.061 120.400 0.082 0.000 2.106 45 D HA -0.218 4.422 4.640 0.000 0.000 0.191 45 D C 2.113 178.493 176.300 0.134 0.000 0.997 45 D CA 1.805 55.864 54.000 0.099 0.000 0.834 45 D CB -0.162 40.680 40.800 0.070 0.000 0.956 45 D HN 0.178 nan 8.370 nan 0.000 0.448 46 M N -0.054 119.613 119.600 0.111 0.000 2.086 46 M HA -0.086 4.394 4.480 0.000 0.000 0.261 46 M C 2.449 178.953 176.300 0.339 0.000 1.067 46 M CA 0.700 56.110 55.300 0.183 0.000 1.116 46 M CB -1.061 31.521 32.600 -0.031 0.000 1.348 46 M HN 0.013 nan 8.290 nan 0.000 0.407 47 V N 0.037 120.113 119.914 0.270 0.000 2.427 47 V HA -0.143 3.977 4.120 0.000 0.000 0.248 47 V C 2.572 178.780 176.094 0.190 0.000 1.051 47 V CA 1.905 64.356 62.300 0.252 0.000 1.048 47 V CB -1.625 30.306 31.823 0.181 0.000 0.666 47 V HN 0.575 nan 8.190 nan 0.000 0.456 48 G N 0.098 109.034 108.800 0.227 0.000 2.443 48 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 48 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 48 G C 1.765 176.849 174.900 0.305 0.000 1.131 48 G CA 1.092 46.396 45.100 0.339 0.000 0.775 48 G HN 0.646 nan 8.290 nan 0.000 0.547 49 S N 0.096 115.938 115.700 0.236 0.000 2.507 49 S HA 0.100 4.570 4.470 0.000 0.000 0.235 49 S C 2.084 176.748 174.600 0.108 0.000 0.988 49 S CA 0.560 58.879 58.200 0.199 0.000 0.944 49 S CB -0.204 63.127 63.200 0.217 0.000 0.762 49 S HN 0.306 nan 8.310 nan 0.000 0.526 50 L N -0.194 121.055 121.223 0.044 0.000 2.416 50 L HA 0.270 4.610 4.340 0.000 0.000 0.216 50 L C 2.866 179.636 176.870 -0.167 0.000 1.098 50 L CA 0.354 55.140 54.840 -0.090 0.000 0.840 50 L CB -0.148 41.818 42.059 -0.155 0.000 0.981 50 L HN 0.235 nan 8.230 nan 0.000 0.462 51 R N -0.607 119.738 120.500 -0.259 0.000 2.206 51 R HA 0.175 4.515 4.340 0.000 0.000 0.198 51 R C -0.289 175.569 176.300 -0.737 0.000 0.986 51 R CA 0.400 56.129 56.100 -0.619 0.000 1.029 51 R CB 0.435 30.145 30.300 -0.984 0.000 0.966 51 R HN 0.109 nan 8.270 nan 0.000 0.487 52 F N 0.796 120.750 119.950 0.007 0.000 2.513 52 F HA 0.485 5.012 4.527 0.000 0.000 0.358 52 F C 0.029 175.833 175.800 0.007 0.000 1.118 52 F CA -1.017 56.987 58.000 0.007 0.000 1.037 52 F CB 1.492 40.506 39.000 0.022 0.000 1.276 52 F HN -0.101 nan 8.300 nan 0.000 0.446 53 A N 3.985 126.876 122.820 0.119 0.000 2.269 53 A HA 0.890 5.210 4.320 0.000 0.000 0.319 53 A C -2.463 175.141 177.584 0.034 0.000 1.110 53 A CA -1.807 50.267 52.037 0.063 0.000 0.847 53 A CB 0.499 19.502 19.000 0.006 0.000 1.161 53 A HN 0.359 nan 8.150 nan 0.000 0.497 54 P HA 0.298 nan 4.420 nan 0.000 0.272 54 P C -2.682 174.507 177.300 -0.184 0.000 1.240 54 P CA -1.419 61.630 63.100 -0.084 0.000 0.791 54 P CB -0.753 30.966 31.700 0.031 0.000 0.978 55 P HA -0.021 nan 4.420 nan 0.000 0.264 55 P C 0.124 177.311 177.300 -0.188 0.000 1.183 55 P CA 1.190 64.077 63.100 -0.354 0.000 0.763 55 P CB -0.269 31.055 31.700 -0.627 0.000 0.807 56 A N 1.513 124.257 122.820 -0.126 0.000 2.704 56 A HA -0.129 4.191 4.320 0.000 0.000 0.299 56 A C 0.548 178.094 177.584 -0.064 0.000 1.507 56 A CA 1.490 53.481 52.037 -0.077 0.000 0.776 56 A CB -2.513 16.449 19.000 -0.064 0.000 1.027 56 A HN 0.684 nan 8.150 nan 0.000 0.475 57 T N -3.040 111.475 114.554 -0.065 0.000 2.912 57 T HA 0.837 5.187 4.350 0.000 0.000 0.299 57 T C -0.367 174.301 174.700 -0.054 0.000 1.052 57 T CA 0.236 62.304 62.100 -0.053 0.000 0.996 57 T CB 1.743 70.588 68.868 -0.039 0.000 1.070 57 T HN 1.989 nan 8.240 nan 0.000 0.465 58 A N 3.436 126.215 122.820 -0.069 0.000 2.295 58 A HA 0.853 5.173 4.320 0.000 0.000 0.318 58 A C -0.337 177.197 177.584 -0.084 0.000 1.134 58 A CA -0.966 51.025 52.037 -0.077 0.000 0.827 58 A CB 0.502 19.444 19.000 -0.097 0.000 1.136 58 A HN 0.933 nan 8.150 nan 0.000 0.493 59 L N 0.821 122.003 121.223 -0.068 0.000 2.334 59 L HA 0.541 4.881 4.340 0.000 0.000 0.273 59 L C -0.736 176.110 176.870 -0.040 0.000 1.013 59 L CA -0.717 54.090 54.840 -0.054 0.000 0.816 59 L CB 1.870 43.900 42.059 -0.048 0.000 1.278 59 L HN 0.623 nan 8.230 nan 0.000 0.431 60 D N 1.364 121.770 120.400 0.009 0.000 2.346 60 D HA 0.233 4.873 4.640 0.000 0.000 0.255 60 D C -1.462 174.942 176.300 0.173 0.000 1.276 60 D CA -0.344 53.726 54.000 0.116 0.000 0.941 60 D CB 1.070 42.019 40.800 0.247 0.000 1.199 60 D HN 0.398 nan 8.370 nan 0.000 0.537 61 D N 2.496 122.865 120.400 -0.051 0.000 2.193 61 D HA 0.391 5.031 4.640 0.000 0.000 0.244 61 D C -0.327 175.836 176.300 -0.229 0.000 1.064 61 D CA -0.055 53.903 54.000 -0.068 0.000 0.845 61 D CB 0.976 41.640 40.800 -0.227 0.000 1.148 61 D HN 0.280 nan 8.370 nan 0.000 0.464 62 W N 1.050 122.347 121.300 -0.005 0.000 2.950 62 W HA 0.500 5.160 4.660 0.000 0.000 0.340 62 W C -0.332 176.199 176.519 0.021 0.000 1.139 62 W CA -0.916 56.463 57.345 0.057 0.000 1.188 62 W CB 1.189 30.794 29.460 0.243 0.000 1.426 62 W HN 0.119 nan 8.180 nan 0.000 0.531 63 V N -0.016 120.045 119.914 0.245 0.000 3.019 63 V HA 0.854 4.974 4.120 0.000 0.000 0.317 63 V C -1.258 174.913 176.094 0.129 0.000 1.094 63 V CA -1.152 61.250 62.300 0.170 0.000 1.000 63 V CB 1.388 33.259 31.823 0.080 0.000 1.060 63 V HN 0.399 nan 8.190 nan 0.000 0.443 64 V N 2.431 122.342 119.914 -0.005 0.000 2.540 64 V HA 0.674 4.794 4.120 0.000 0.000 0.302 64 V C -0.234 175.760 176.094 -0.168 0.000 1.035 64 V CA -0.588 61.554 62.300 -0.263 0.000 0.873 64 V CB 1.751 33.258 31.823 -0.527 0.000 0.992 64 V HN 1.048 nan 8.190 nan 0.000 0.428 65 R N 3.524 123.907 120.500 -0.195 0.000 2.664 65 R HA 0.685 5.025 4.340 0.000 0.000 0.286 65 R C -1.003 175.221 176.300 -0.127 0.000 0.967 65 R CA -0.524 55.508 56.100 -0.113 0.000 0.933 65 R CB 2.054 32.315 30.300 -0.066 0.000 1.146 65 R HN 0.649 nan 8.270 nan 0.000 0.468 66 S N 0.313 115.959 115.700 -0.091 0.000 2.647 66 S HA 0.435 4.905 4.470 0.000 0.000 0.300 66 S C 0.306 174.868 174.600 -0.063 0.000 1.129 66 S CA 0.177 58.326 58.200 -0.085 0.000 1.029 66 S CB 1.304 64.449 63.200 -0.091 0.000 1.007 66 S HN 0.906 nan 8.310 nan 0.000 0.484 67 G N 3.029 111.798 108.800 -0.051 0.000 2.323 67 G HA2 -0.011 3.949 3.960 0.000 0.000 0.292 67 G HA3 -0.011 3.949 3.960 0.000 0.000 0.292 67 G C 1.274 176.155 174.900 -0.032 0.000 1.040 67 G CA 0.759 45.836 45.100 -0.038 0.000 0.942 67 G HN 2.239 nan 8.290 nan 0.000 0.506 68 G N -1.674 107.108 108.800 -0.031 0.000 2.184 68 G HA2 -0.098 3.862 3.960 0.000 0.000 0.264 68 G HA3 -0.098 3.862 3.960 0.000 0.000 0.264 68 G C 0.410 175.301 174.900 -0.016 0.000 0.975 68 G CA 1.293 46.381 45.100 -0.021 0.000 0.642 68 G HN 1.942 nan 8.290 nan 0.000 0.536 69 R N -0.537 119.949 120.500 -0.023 0.000 2.711 69 R HA 0.754 5.094 4.340 0.000 0.000 0.284 69 R C -0.138 176.158 176.300 -0.007 0.000 0.968 69 R CA -1.032 55.063 56.100 -0.008 0.000 0.924 69 R CB 1.514 31.809 30.300 -0.007 0.000 1.162 69 R HN 0.180 nan 8.270 nan 0.000 0.465 70 V N 2.801 122.732 119.914 0.029 0.000 2.529 70 V HA 0.038 4.158 4.120 0.000 0.000 0.292 70 V C 0.942 177.074 176.094 0.063 0.000 1.028 70 V CA 0.331 62.661 62.300 0.052 0.000 1.074 70 V CB 1.038 32.925 31.823 0.107 0.000 0.958 70 V HN 0.796 nan 8.190 nan 0.000 0.481 71 V N 1.684 121.617 119.914 0.032 0.000 3.330 71 V HA 0.806 4.926 4.120 0.000 0.000 0.309 71 V C 0.510 176.650 176.094 0.076 0.000 1.481 71 V CA 0.534 62.862 62.300 0.046 0.000 1.068 71 V CB 0.073 31.865 31.823 -0.052 0.000 0.935 71 V HN 1.011 nan 8.190 nan 0.000 0.453 72 G N -0.756 108.092 108.800 0.081 0.000 2.451 72 G HA2 0.804 4.764 3.960 0.000 0.000 0.292 72 G HA3 0.804 4.764 3.960 0.000 0.000 0.292 72 G C -1.605 173.391 174.900 0.160 0.000 1.427 72 G CA -0.021 45.143 45.100 0.106 0.000 0.792 72 G HN 1.192 nan 8.290 nan 0.000 0.498 73 A N -0.779 122.164 122.820 0.205 0.000 2.547 73 A HA 0.816 5.136 4.320 0.000 0.000 0.297 73 A C -1.841 175.905 177.584 0.270 0.000 1.056 73 A CA -0.521 51.679 52.037 0.272 0.000 0.688 73 A CB 1.987 21.237 19.000 0.417 0.000 1.282 73 A HN 2.027 nan 8.150 nan 0.000 0.400 74 L N 1.649 123.054 121.223 0.304 0.000 2.381 74 L HA 0.793 5.134 4.340 0.000 0.000 0.274 74 L C -0.613 176.420 176.870 0.271 0.000 0.988 74 L CA -0.154 54.858 54.840 0.286 0.000 0.824 74 L CB 1.574 43.822 42.059 0.316 0.000 1.263 74 L HN 0.726 nan 8.230 nan 0.000 0.410 75 R N 6.058 126.682 120.500 0.207 0.000 2.513 75 R HA 0.631 4.971 4.340 0.000 0.000 0.301 75 R C -1.453 174.919 176.300 0.119 0.000 0.968 75 R CA -0.812 55.386 56.100 0.164 0.000 0.872 75 R CB 1.902 32.292 30.300 0.149 0.000 1.177 75 R HN 0.593 nan 8.270 nan 0.000 0.444 76 L N 1.848 123.129 121.223 0.097 0.000 2.331 76 L HA 0.703 5.043 4.340 0.000 0.000 0.275 76 L C -0.066 176.807 176.870 0.005 0.000 1.022 76 L CA -0.964 53.897 54.840 0.036 0.000 0.812 76 L CB 1.952 44.013 42.059 0.002 0.000 1.257 76 L HN 0.670 nan 8.230 nan 0.000 0.435 77 A N 4.114 126.929 122.820 -0.009 0.000 2.331 77 A HA 0.716 5.036 4.320 0.000 0.000 0.320 77 A C -0.977 176.570 177.584 -0.063 0.000 1.138 77 A CA -0.505 51.516 52.037 -0.026 0.000 0.790 77 A CB 1.008 20.013 19.000 0.009 0.000 1.206 77 A HN 0.461 nan 8.150 nan 0.000 0.470 78 L N 3.914 125.073 121.223 -0.107 0.000 2.324 78 L HA 0.379 4.719 4.340 0.000 0.000 0.274 78 L C -2.551 174.268 176.870 -0.085 0.000 1.012 78 L CA -1.947 52.812 54.840 -0.135 0.000 0.859 78 L CB 0.727 42.616 42.059 -0.282 0.000 1.224 78 L HN 0.378 nan 8.230 nan 0.000 0.429 79 P HA 0.058 nan 4.420 nan 0.000 0.266 79 P C -0.371 176.908 177.300 -0.035 0.000 1.215 79 P CA -0.246 62.834 63.100 -0.033 0.000 0.763 79 P CB 0.501 32.193 31.700 -0.014 0.000 0.806 80 D N 2.962 123.341 120.400 -0.034 0.000 2.525 80 D HA 0.108 4.748 4.640 0.000 0.000 0.235 80 D C 1.711 178.001 176.300 -0.017 0.000 1.137 80 D CA 1.767 55.751 54.000 -0.027 0.000 0.868 80 D CB 0.038 40.823 40.800 -0.026 0.000 1.180 80 D HN 0.689 nan 8.370 nan 0.000 0.465 81 G N 0.726 109.520 108.800 -0.010 0.000 2.168 81 G HA2 -0.152 3.808 3.960 0.000 0.000 0.263 81 G HA3 -0.152 3.808 3.960 0.000 0.000 0.263 81 G C 0.351 175.249 174.900 -0.004 0.000 0.977 81 G CA 0.534 45.631 45.100 -0.005 0.000 0.659 81 G HN 0.860 nan 8.290 nan 0.000 0.533 82 A N 0.031 122.847 122.820 -0.007 0.000 2.337 82 A HA 0.886 5.206 4.320 0.000 0.000 0.331 82 A C -0.893 176.689 177.584 -0.004 0.000 1.137 82 A CA -0.961 51.073 52.037 -0.005 0.000 0.807 82 A CB 1.489 20.485 19.000 -0.007 0.000 1.250 82 A HN 0.085 nan 8.150 nan 0.000 0.468 83 P HA 0.077 nan 4.420 nan 0.000 0.253 83 P C 0.153 177.454 177.300 0.001 0.000 1.260 83 P CA 0.602 63.703 63.100 0.001 0.000 0.800 83 P CB 0.219 31.921 31.700 0.004 0.000 1.162 84 T N 0.736 115.289 114.554 -0.002 0.000 2.895 84 T HA 0.620 4.970 4.350 0.000 0.000 0.283 84 T C -0.508 174.182 174.700 -0.016 0.000 1.014 84 T CA -0.285 61.814 62.100 -0.001 0.000 1.037 84 T CB 1.622 70.494 68.868 0.006 0.000 1.006 84 T HN -0.052 nan 8.240 nan 0.000 0.468 85 A N 2.723 125.532 122.820 -0.018 0.000 2.343 85 A HA 0.720 5.041 4.320 0.000 0.000 0.308 85 A C -0.333 177.244 177.584 -0.012 0.000 1.092 85 A CA -0.781 51.234 52.037 -0.037 0.000 0.751 85 A CB 0.915 19.878 19.000 -0.062 0.000 1.203 85 A HN 0.795 nan 8.150 nan 0.000 0.452 86 R N 2.549 123.049 120.500 0.000 0.000 2.346 86 R HA 0.547 4.887 4.340 0.000 0.000 0.311 86 R C -1.328 174.997 176.300 0.042 0.000 0.983 86 R CA -0.390 55.732 56.100 0.036 0.000 0.880 86 R CB 1.141 31.465 30.300 0.042 0.000 1.100 86 R HN 0.424 nan 8.270 nan 0.000 0.453 87 V N 5.579 125.537 119.914 0.074 0.000 2.370 87 V HA 0.026 4.146 4.120 0.000 0.000 0.257 87 V C 0.197 176.345 176.094 0.089 0.000 1.064 87 V CA 0.122 62.476 62.300 0.090 0.000 0.975 87 V CB 0.896 32.808 31.823 0.148 0.000 1.067 87 V HN 0.868 nan 8.190 nan 0.000 0.485 88 D N 2.832 123.281 120.400 0.082 0.000 2.333 88 D HA 0.044 4.684 4.640 0.000 0.000 0.208 88 D C 0.820 177.174 176.300 0.090 0.000 0.984 88 D CA 0.841 54.885 54.000 0.074 0.000 0.873 88 D CB 0.489 41.335 40.800 0.077 0.000 0.935 88 D HN 0.676 nan 8.370 nan 0.000 0.521 89 Q N 0.274 120.148 119.800 0.122 0.000 2.313 89 Q HA 0.385 4.725 4.340 0.000 0.000 0.260 89 Q C -2.112 173.988 176.000 0.165 0.000 0.972 89 Q CA -0.468 55.420 55.803 0.143 0.000 0.886 89 Q CB 1.442 30.302 28.738 0.203 0.000 1.373 89 Q HN 0.042 nan 8.270 nan 0.000 0.416 90 L N 5.834 127.145 121.223 0.147 0.000 2.471 90 L HA 0.626 4.966 4.340 0.000 0.000 0.263 90 L C -2.052 174.869 176.870 0.084 0.000 0.985 90 L CA -0.423 54.515 54.840 0.163 0.000 0.868 90 L CB 1.394 43.598 42.059 0.241 0.000 1.203 90 L HN 0.730 nan 8.230 nan 0.000 0.429 91 L N 5.236 126.512 121.223 0.087 0.000 2.410 91 L HA 0.740 5.080 4.340 0.000 0.000 0.270 91 L C -1.602 175.287 176.870 0.030 0.000 0.983 91 L CA -0.590 54.271 54.840 0.035 0.000 0.822 91 L CB 2.271 44.364 42.059 0.056 0.000 1.285 91 L HN 0.330 nan 8.230 nan 0.000 0.409 92 V N 3.302 123.205 119.914 -0.018 0.000 2.540 92 V HA 0.259 4.379 4.120 0.000 0.000 0.302 92 V C -0.293 175.826 176.094 0.041 0.000 1.035 92 V CA -0.659 61.643 62.300 0.003 0.000 0.873 92 V CB 1.635 33.421 31.823 -0.062 0.000 0.992 92 V HN 0.821 nan 8.190 nan 0.000 0.428 93 H N 7.923 126.975 119.070 -0.029 0.000 3.125 93 H HA 0.014 4.570 4.556 0.000 0.000 0.310 93 H C -1.384 173.922 175.328 -0.037 0.000 0.980 93 H CA -0.727 55.305 56.048 -0.028 0.000 1.422 93 H CB 1.206 30.956 29.762 -0.020 0.000 1.432 93 H HN 0.417 nan 8.280 nan 0.000 0.577 94 P HA -0.152 nan 4.420 nan 0.000 0.220 94 P C 1.142 178.523 177.300 0.135 0.000 1.144 94 P CA 1.723 64.841 63.100 0.031 0.000 0.800 94 P CB 0.089 31.750 31.700 -0.065 0.000 0.772 95 G N -0.658 108.385 108.800 0.405 0.000 2.777 95 G HA2 -0.067 3.893 3.960 0.000 0.000 0.211 95 G HA3 -0.067 3.893 3.960 0.000 0.000 0.211 95 G C 1.297 176.234 174.900 0.063 0.000 1.149 95 G CA -0.068 45.166 45.100 0.224 0.000 0.785 95 G HN 0.199 nan 8.290 nan 0.000 0.536 96 R N 0.143 120.681 120.500 0.063 0.000 2.662 96 R HA 0.303 4.643 4.340 0.000 0.000 0.396 96 R C -0.062 176.233 176.300 -0.009 0.000 1.096 96 R CA -0.467 55.619 56.100 -0.024 0.000 1.081 96 R CB 0.620 30.867 30.300 -0.088 0.000 1.382 96 R HN 0.083 nan 8.270 nan 0.000 0.580 97 R N 0.844 121.345 120.500 0.001 0.000 2.531 97 R HA 0.241 4.581 4.340 0.000 0.000 0.273 97 R C 0.422 176.709 176.300 -0.023 0.000 1.070 97 R CA -0.258 55.828 56.100 -0.024 0.000 1.112 97 R CB 0.516 30.797 30.300 -0.032 0.000 1.049 97 R HN -0.027 nan 8.270 nan 0.000 0.508 98 R N 1.151 121.633 120.500 -0.030 0.000 3.423 98 R HA -0.199 4.141 4.340 0.000 0.000 0.271 98 R C -0.071 176.228 176.300 -0.001 0.000 1.093 98 R CA 0.660 56.754 56.100 -0.010 0.000 0.730 98 R CB -1.359 28.938 30.300 -0.006 0.000 1.190 98 R HN 0.618 nan 8.270 nan 0.000 0.437 99 R N -1.025 119.475 120.500 -0.001 0.000 2.539 99 R HA 0.222 4.563 4.340 0.000 0.000 0.342 99 R C 1.156 177.466 176.300 0.016 0.000 0.941 99 R CA 1.044 57.145 56.100 0.002 0.000 1.146 99 R CB 0.884 31.177 30.300 -0.012 0.000 1.541 99 R HN 0.473 nan 8.270 nan 0.000 0.525 100 G N 0.449 109.268 108.800 0.031 0.000 2.176 100 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 100 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 100 G C 0.771 175.720 174.900 0.081 0.000 0.986 100 G CA 0.341 45.480 45.100 0.064 0.000 0.643 100 G HN 0.241 nan 8.290 nan 0.000 0.522 101 I N 1.109 121.706 120.570 0.044 0.000 2.202 101 I HA 0.004 4.174 4.170 0.000 0.000 0.242 101 I C 3.010 179.181 176.117 0.091 0.000 1.091 101 I CA 1.648 62.975 61.300 0.044 0.000 1.368 101 I CB -0.587 37.410 38.000 -0.004 0.000 1.058 101 I HN 0.245 nan 8.210 nan 0.000 0.410 102 G N 0.863 109.677 108.800 0.024 0.000 2.446 102 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 102 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 102 G C 1.771 176.899 174.900 0.381 0.000 1.168 102 G CA 0.908 46.012 45.100 0.008 0.000 0.771 102 G HN 0.289 nan 8.290 nan 0.000 0.551 103 R N 0.627 121.357 120.500 0.383 0.000 2.083 103 R HA -0.043 4.297 4.340 0.000 0.000 0.237 103 R C 2.847 179.357 176.300 0.351 0.000 1.137 103 R CA 1.729 58.061 56.100 0.387 0.000 0.951 103 R CB -0.508 29.932 30.300 0.234 0.000 0.851 103 R HN 0.275 nan 8.270 nan 0.000 0.434 104 A N 0.976 123.964 122.820 0.280 0.000 1.940 104 A HA -0.137 4.183 4.320 0.000 0.000 0.219 104 A C 2.221 180.026 177.584 0.368 0.000 1.176 104 A CA 1.291 53.507 52.037 0.298 0.000 0.631 104 A CB -0.498 18.680 19.000 0.296 0.000 0.814 104 A HN 0.391 nan 8.150 nan 0.000 0.446 105 L N -1.831 119.627 121.223 0.391 0.000 2.056 105 L HA -0.175 4.165 4.340 0.000 0.000 0.207 105 L C 2.617 179.682 176.870 0.325 0.000 1.078 105 L CA 1.272 56.349 54.840 0.396 0.000 0.749 105 L CB -0.427 41.840 42.059 0.346 0.000 0.901 105 L HN 0.801 nan 8.230 nan 0.000 0.433 106 W N 0.951 122.371 121.300 0.199 0.000 2.388 106 W HA -0.197 4.463 4.660 0.000 0.000 0.294 106 W C 2.330 178.867 176.519 0.030 0.000 1.212 106 W CA 1.556 58.972 57.345 0.118 0.000 1.271 106 W CB 0.027 29.551 29.460 0.108 0.000 1.126 106 W HN 0.165 nan 8.180 nan 0.000 0.535 107 A N -0.348 122.559 122.820 0.145 0.000 1.930 107 A HA -0.276 4.044 4.320 0.000 0.000 0.217 107 A C 2.036 179.519 177.584 -0.169 0.000 1.175 107 A CA 1.796 53.825 52.037 -0.014 0.000 0.627 107 A CB -1.584 17.460 19.000 0.074 0.000 0.815 107 A HN 0.564 nan 8.150 nan 0.000 0.443 108 H N -0.194 118.695 119.070 -0.301 0.000 2.326 108 H HA -0.063 4.493 4.556 0.000 0.000 0.301 108 H C 2.366 177.424 175.328 -0.449 0.000 1.081 108 H CA 1.371 57.103 56.048 -0.527 0.000 1.334 108 H CB -0.083 29.172 29.762 -0.845 0.000 1.385 108 H HN 0.428 nan 8.280 nan 0.000 0.504 109 A N 1.726 124.301 122.820 -0.408 0.000 1.869 109 A HA -0.267 4.053 4.320 0.000 0.000 0.218 109 A C 2.547 179.823 177.584 -0.514 0.000 1.203 109 A CA 2.094 53.849 52.037 -0.471 0.000 0.638 109 A CB -0.722 17.986 19.000 -0.487 0.000 0.831 109 A HN 0.495 nan 8.150 nan 0.000 0.450 110 R N -0.861 119.285 120.500 -0.591 0.000 2.105 110 R HA -0.173 4.167 4.340 0.000 0.000 0.239 110 R C 2.319 178.436 176.300 -0.306 0.000 1.135 110 R CA 1.561 57.401 56.100 -0.432 0.000 0.967 110 R CB -0.346 29.720 30.300 -0.391 0.000 0.861 110 R HN 0.817 nan 8.270 nan 0.000 0.442 111 E N 1.021 121.020 120.200 -0.334 0.000 2.077 111 E HA -0.170 4.181 4.350 0.000 0.000 0.193 111 E C 1.923 178.330 176.600 -0.322 0.000 0.989 111 E CA 0.958 57.173 56.400 -0.307 0.000 0.800 111 E CB 0.025 29.519 29.700 -0.343 0.000 0.746 111 E HN 0.274 nan 8.360 nan 0.000 0.452 112 L N 0.182 121.151 121.223 -0.423 0.000 2.056 112 L HA -0.126 4.214 4.340 0.000 0.000 0.207 112 L C 2.645 179.473 176.870 -0.070 0.000 1.078 112 L CA 0.918 55.588 54.840 -0.284 0.000 0.749 112 L CB -0.475 41.386 42.059 -0.331 0.000 0.901 112 L HN 0.226 nan 8.230 nan 0.000 0.433 113 A N 0.086 122.831 122.820 -0.126 0.000 1.908 113 A HA -0.237 4.083 4.320 0.000 0.000 0.218 113 A C 2.392 179.952 177.584 -0.040 0.000 1.181 113 A CA 1.675 53.676 52.037 -0.060 0.000 0.627 113 A CB -0.488 18.438 19.000 -0.124 0.000 0.818 113 A HN 0.292 nan 8.150 nan 0.000 0.445 114 R N -0.621 119.820 120.500 -0.099 0.000 2.092 114 R HA -0.091 4.249 4.340 0.000 0.000 0.231 114 R C 2.341 178.587 176.300 -0.090 0.000 1.119 114 R CA 1.572 57.620 56.100 -0.086 0.000 0.970 114 R CB -0.194 30.042 30.300 -0.106 0.000 0.864 114 R HN 0.617 nan 8.270 nan 0.000 0.440 115 K N -0.251 120.064 120.400 -0.141 0.000 2.147 115 K HA -0.157 4.164 4.320 0.000 0.000 0.205 115 K C 0.927 177.390 176.600 -0.227 0.000 1.049 115 K CA 1.306 57.470 56.287 -0.206 0.000 0.936 115 K CB 0.077 32.402 32.500 -0.292 0.000 0.722 115 K HN 0.333 nan 8.250 nan 0.000 0.446 116 H N 1.003 120.037 119.070 -0.060 0.000 2.524 116 H HA 0.041 4.597 4.556 0.000 0.000 0.280 116 H C -0.397 174.907 175.328 -0.040 0.000 1.018 116 H CA 0.573 56.595 56.048 -0.043 0.000 1.165 116 H CB 0.303 30.040 29.762 -0.042 0.000 1.411 116 H HN 0.345 nan 8.280 nan 0.000 0.569 117 D N 0.707 121.130 120.400 0.039 0.000 2.945 117 D HA -0.160 4.480 4.640 0.000 0.000 0.225 117 D C -0.175 176.134 176.300 0.016 0.000 1.158 117 D CA 0.462 54.471 54.000 0.015 0.000 0.805 117 D CB -0.652 40.157 40.800 0.014 0.000 1.098 117 D HN 0.304 nan 8.370 nan 0.000 0.426 118 R N 0.061 120.572 120.500 0.017 0.000 2.312 118 R HA 0.372 4.712 4.340 0.000 0.000 0.311 118 R C 1.428 177.721 176.300 -0.012 0.000 1.004 118 R CA -0.347 55.754 56.100 0.002 0.000 0.902 118 R CB 0.491 30.788 30.300 -0.005 0.000 1.073 118 R HN -0.084 nan 8.270 nan 0.000 0.457 119 T N 0.375 114.926 114.554 -0.005 0.000 3.014 119 T HA 0.018 4.368 4.350 0.000 0.000 0.263 119 T C 0.348 175.051 174.700 0.004 0.000 1.078 119 T CA 1.212 63.311 62.100 -0.002 0.000 1.135 119 T CB 0.274 69.146 68.868 0.006 0.000 0.895 119 T HN 0.429 nan 8.240 nan 0.000 0.480 120 T N 1.920 116.477 114.554 0.006 0.000 2.886 120 T HA 0.594 4.944 4.350 0.000 0.000 0.292 120 T C -1.548 173.162 174.700 0.016 0.000 1.012 120 T CA -0.629 61.488 62.100 0.028 0.000 0.982 120 T CB 2.235 71.129 68.868 0.044 0.000 1.018 120 T HN -0.143 nan 8.240 nan 0.000 0.451 121 L N 3.811 125.055 121.223 0.034 0.000 2.322 121 L HA 0.753 5.093 4.340 0.000 0.000 0.281 121 L C 0.407 177.356 176.870 0.132 0.000 1.014 121 L CA -0.104 54.746 54.840 0.017 0.000 0.815 121 L CB 1.381 43.376 42.059 -0.107 0.000 1.247 121 L HN 0.934 nan 8.230 nan 0.000 0.421 122 T N 1.302 115.935 114.554 0.131 0.000 2.916 122 T HA 0.997 5.347 4.350 0.000 0.000 0.292 122 T C -0.774 174.055 174.700 0.214 0.000 1.055 122 T CA -0.521 61.697 62.100 0.196 0.000 1.009 122 T CB 2.104 71.067 68.868 0.158 0.000 1.118 122 T HN 0.920 nan 8.240 nan 0.000 0.497 123 A N 1.172 124.156 122.820 0.274 0.000 2.566 123 A HA 0.695 5.015 4.320 0.000 0.000 0.297 123 A C -0.403 177.339 177.584 0.263 0.000 1.059 123 A CA -0.935 51.245 52.037 0.239 0.000 0.691 123 A CB 1.427 20.566 19.000 0.231 0.000 1.282 123 A HN 0.889 nan 8.150 nan 0.000 0.401 124 T N 1.661 116.300 114.554 0.141 0.000 2.767 124 T HA 0.557 4.907 4.350 0.000 0.000 0.284 124 T C -0.351 174.310 174.700 -0.066 0.000 0.973 124 T CA -0.273 61.837 62.100 0.017 0.000 0.996 124 T CB 0.960 69.752 68.868 -0.125 0.000 0.927 124 T HN 0.601 nan 8.240 nan 0.000 0.456 125 V N 3.860 123.763 119.914 -0.018 0.000 2.555 125 V HA 0.384 4.504 4.120 0.000 0.000 0.302 125 V C 0.086 176.200 176.094 0.033 0.000 1.038 125 V CA -0.935 61.344 62.300 -0.035 0.000 0.887 125 V CB 2.016 33.767 31.823 -0.120 0.000 0.991 125 V HN 0.688 nan 8.190 nan 0.000 0.434 126 V N 4.907 124.842 119.914 0.036 0.000 2.455 126 V HA 0.379 4.499 4.120 0.000 0.000 0.273 126 V C 0.226 176.414 176.094 0.156 0.000 1.045 126 V CA -0.039 62.349 62.300 0.147 0.000 0.976 126 V CB 0.600 32.520 31.823 0.162 0.000 0.993 126 V HN 0.965 nan 8.190 nan 0.000 0.475 127 E N 2.228 122.541 120.200 0.188 0.000 2.423 127 E HA 0.522 4.872 4.350 0.000 0.000 0.269 127 E C -0.944 175.732 176.600 0.127 0.000 0.948 127 E CA -0.890 55.602 56.400 0.152 0.000 0.802 127 E CB 2.101 31.903 29.700 0.171 0.000 1.339 127 E HN 0.570 nan 8.360 nan 0.000 0.445 128 S N 0.659 116.411 115.700 0.086 0.000 2.601 128 S HA 0.300 4.770 4.470 0.000 0.000 0.271 128 S C 0.175 174.798 174.600 0.038 0.000 1.305 128 S CA -0.593 57.635 58.200 0.046 0.000 1.022 128 S CB 0.339 63.553 63.200 0.023 0.000 0.940 128 S HN 0.247 nan 8.310 nan 0.000 0.525 129 L N 3.064 124.293 121.223 0.011 0.000 2.399 129 L HA 0.281 4.621 4.340 0.000 0.000 0.266 129 L C -1.122 175.749 176.870 0.000 0.000 1.114 129 L CA -1.878 52.967 54.840 0.007 0.000 0.804 129 L CB 0.456 42.510 42.059 -0.007 0.000 1.146 129 L HN 0.455 nan 8.230 nan 0.000 0.451 130 P HA -0.140 nan 4.420 nan 0.000 0.215 130 P C 1.386 178.682 177.300 -0.007 0.000 1.157 130 P CA 1.281 64.383 63.100 0.003 0.000 0.868 130 P CB 0.088 31.793 31.700 0.007 0.000 0.788 131 S N -0.124 115.571 115.700 -0.008 0.000 2.348 131 S HA -0.019 4.451 4.470 0.000 0.000 0.221 131 S C 1.662 176.242 174.600 -0.034 0.000 1.033 131 S CA 1.047 59.238 58.200 -0.015 0.000 1.010 131 S CB -1.685 61.509 63.200 -0.010 0.000 0.891 131 S HN 0.316 nan 8.310 nan 0.000 0.442 132 G N 2.469 111.238 108.800 -0.052 0.000 2.588 132 G HA2 0.471 4.431 3.960 0.000 0.000 0.278 132 G HA3 0.471 4.431 3.960 0.000 0.000 0.278 132 G C -2.791 172.024 174.900 -0.141 0.000 1.307 132 G CA -1.432 43.603 45.100 -0.107 0.000 1.016 132 G HN 0.202 nan 8.290 nan 0.000 0.503 133 P HA 0.280 nan 4.420 nan 0.000 0.261 133 P C -0.008 177.190 177.300 -0.170 0.000 1.183 133 P CA 0.101 63.057 63.100 -0.240 0.000 0.761 133 P CB 0.534 31.960 31.700 -0.455 0.000 0.785 134 A N 4.011 126.780 122.820 -0.085 0.000 2.477 134 A HA 0.183 4.503 4.320 0.000 0.000 0.246 134 A C 0.298 177.868 177.584 -0.022 0.000 1.078 134 A CA 0.017 52.030 52.037 -0.040 0.000 0.770 134 A CB -0.076 18.913 19.000 -0.017 0.000 1.011 134 A HN 0.447 nan 8.150 nan 0.000 0.494 135 Q N 0.796 120.599 119.800 0.005 0.000 2.248 135 Q HA 0.220 4.560 4.340 0.000 0.000 0.263 135 Q C -0.774 175.252 176.000 0.044 0.000 1.007 135 Q CA -0.792 55.034 55.803 0.038 0.000 0.877 135 Q CB 1.316 30.095 28.738 0.068 0.000 1.315 135 Q HN 0.816 nan 8.270 nan 0.000 0.454 136 D N 2.796 123.228 120.400 0.052 0.000 2.451 136 D HA -0.022 4.619 4.640 0.000 0.000 0.254 136 D C -1.407 174.916 176.300 0.039 0.000 1.204 136 D CA -0.864 53.160 54.000 0.039 0.000 0.896 136 D CB 0.753 41.573 40.800 0.034 0.000 1.136 136 D HN 0.196 nan 8.370 nan 0.000 0.499 137 P HA 0.057 nan 4.420 nan 0.000 0.245 137 P C 1.308 178.623 177.300 0.026 0.000 1.206 137 P CA 0.104 63.228 63.100 0.040 0.000 0.781 137 P CB 0.277 32.001 31.700 0.039 0.000 0.994 138 G N 2.483 111.291 108.800 0.013 0.000 2.586 138 G HA2 -0.238 3.723 3.960 0.000 0.000 0.218 138 G HA3 -0.238 3.723 3.960 0.000 0.000 0.218 138 G C -0.718 174.182 174.900 -0.001 0.000 1.216 138 G CA 1.215 46.316 45.100 0.001 0.000 0.786 138 G HN 0.255 nan 8.290 nan 0.000 0.583 139 P HA -0.119 nan 4.420 nan 0.000 0.216 139 P C 2.228 179.435 177.300 -0.155 0.000 1.157 139 P CA 2.353 65.427 63.100 -0.044 0.000 0.880 139 P CB -0.238 31.429 31.700 -0.055 0.000 0.791 140 A N -0.452 122.279 122.820 -0.150 0.000 1.930 140 A HA -0.071 4.250 4.320 0.000 0.000 0.217 140 A C 2.304 179.767 177.584 -0.203 0.000 1.175 140 A CA 1.985 53.877 52.037 -0.242 0.000 0.627 140 A CB -1.552 17.534 19.000 0.143 0.000 0.815 140 A HN 0.197 nan 8.150 nan 0.000 0.443 141 A N -1.136 121.649 122.820 -0.059 0.000 1.930 141 A HA 0.014 4.334 4.320 0.000 0.000 0.217 141 A C 2.008 179.544 177.584 -0.079 0.000 1.175 141 A CA 1.498 53.515 52.037 -0.033 0.000 0.627 141 A CB -0.683 18.323 19.000 0.010 0.000 0.815 141 A HN 0.667 nan 8.150 nan 0.000 0.443 142 F N 1.210 121.022 119.950 -0.230 0.000 2.075 142 F HA -0.100 4.427 4.527 0.000 0.000 0.297 142 F C 2.508 178.040 175.800 -0.448 0.000 1.113 142 F CA 1.339 59.169 58.000 -0.284 0.000 1.218 142 F CB -0.629 38.226 39.000 -0.241 0.000 0.984 142 F HN 0.240 nan 8.300 nan 0.000 0.472 143 A N 0.555 122.932 122.820 -0.739 0.000 1.902 143 A HA -0.081 4.239 4.320 0.000 0.000 0.217 143 A C 2.427 179.513 177.584 -0.830 0.000 1.181 143 A CA 1.967 53.348 52.037 -1.093 0.000 0.623 143 A CB -1.659 16.460 19.000 -1.468 0.000 0.818 143 A HN 0.563 nan 8.150 nan 0.000 0.443 144 A N -0.276 122.228 122.820 -0.528 0.000 1.940 144 A HA 0.128 4.448 4.320 0.000 0.000 0.219 144 A C 2.436 179.857 177.584 -0.272 0.000 1.176 144 A CA 2.128 54.073 52.037 -0.154 0.000 0.631 144 A CB -0.857 18.176 19.000 0.055 0.000 0.814 144 A HN 1.080 nan 8.150 nan 0.000 0.446 145 A N -1.361 121.246 122.820 -0.356 0.000 1.968 145 A HA 0.045 4.365 4.320 0.000 0.000 0.217 145 A C 1.887 179.214 177.584 -0.429 0.000 1.169 145 A CA 1.537 53.392 52.037 -0.303 0.000 0.638 145 A CB -0.348 18.520 19.000 -0.220 0.000 0.812 145 A HN 0.391 nan 8.150 nan 0.000 0.446 146 M N -1.099 118.035 119.600 -0.777 0.000 2.630 146 M HA 0.121 4.601 4.480 0.000 0.000 0.254 146 M C 1.491 177.470 176.300 -0.534 0.000 1.092 146 M CA 0.547 55.283 55.300 -0.939 0.000 1.087 146 M CB -1.279 30.069 32.600 -2.086 0.000 1.453 146 M HN 0.814 nan 8.290 nan 0.000 0.509 147 G N -0.038 108.525 108.800 -0.394 0.000 2.141 147 G HA2 -0.111 3.850 3.960 0.000 0.000 0.231 147 G HA3 -0.111 3.850 3.960 0.000 0.000 0.231 147 G C 0.307 175.037 174.900 -0.284 0.000 0.984 147 G CA 0.187 45.145 45.100 -0.238 0.000 0.660 147 G HN 0.804 nan 8.290 nan 0.000 0.525 148 A N -0.421 122.221 122.820 -0.297 0.000 2.287 148 A HA 0.826 5.147 4.320 0.000 0.000 0.273 148 A C 0.082 177.582 177.584 -0.141 0.000 1.091 148 A CA 0.025 52.032 52.037 -0.051 0.000 0.817 148 A CB 0.542 19.576 19.000 0.055 0.000 1.069 148 A HN 0.730 nan 8.150 nan 0.000 0.492 149 H N -0.509 118.753 119.070 0.319 0.000 2.797 149 H HA 0.504 5.060 4.556 0.000 0.000 0.372 149 H C -0.428 174.756 175.328 -0.239 0.000 1.168 149 H CA -0.787 55.288 56.048 0.045 0.000 1.163 149 H CB 1.015 30.772 29.762 -0.009 0.000 1.778 149 H HN 0.666 nan 8.280 nan 0.000 0.551 150 R N 1.049 121.132 120.500 -0.695 0.000 2.537 150 R HA 0.238 4.578 4.340 0.000 0.000 0.280 150 R C -0.327 175.830 176.300 -0.239 0.000 1.058 150 R CA -0.135 55.492 56.100 -0.787 0.000 1.057 150 R CB 0.537 30.317 30.300 -0.866 0.000 0.973 150 R HN 0.569 nan 8.270 nan 0.000 0.438 151 S N 1.381 117.030 115.700 -0.086 0.000 2.580 151 S HA -0.030 4.440 4.470 0.000 0.000 0.274 151 S C 0.122 174.724 174.600 0.004 0.000 1.329 151 S CA -0.511 57.700 58.200 0.018 0.000 1.036 151 S CB 0.941 64.206 63.200 0.109 0.000 0.919 151 S HN 0.480 nan 8.310 nan 0.000 0.515 152 D N 2.455 122.857 120.400 0.003 0.000 2.713 152 D HA 0.243 4.883 4.640 0.000 0.000 0.229 152 D C -0.176 176.141 176.300 0.028 0.000 1.136 152 D CA -0.267 53.735 54.000 0.004 0.000 1.010 152 D CB -0.774 40.020 40.800 -0.010 0.000 1.084 152 D HN 0.518 nan 8.370 nan 0.000 0.495 153 I N -2.468 118.143 120.570 0.067 0.000 2.969 153 I HA 0.629 4.799 4.170 0.000 0.000 0.307 153 I C -2.576 173.630 176.117 0.150 0.000 1.149 153 I CA -2.805 58.544 61.300 0.081 0.000 1.008 153 I CB 1.652 39.676 38.000 0.041 0.000 1.232 153 I HN -0.272 nan 8.210 nan 0.000 0.435 154 P HA 0.128 nan 4.420 nan 0.000 0.261 154 P C -0.187 177.296 177.300 0.305 0.000 1.183 154 P CA 0.204 63.394 63.100 0.150 0.000 0.761 154 P CB 0.440 32.200 31.700 0.100 0.000 0.785 155 A N 3.641 126.593 122.820 0.220 0.000 2.327 155 A HA 0.563 4.883 4.320 0.000 0.000 0.255 155 A C 0.814 178.507 177.584 0.183 0.000 1.099 155 A CA 0.185 52.324 52.037 0.170 0.000 0.801 155 A CB -0.049 18.973 19.000 0.037 0.000 1.062 155 A HN 0.570 nan 8.150 nan 0.000 0.496 156 G N -0.373 108.509 108.800 0.135 0.000 2.356 156 G HA2 0.505 4.465 3.960 0.000 0.000 0.298 156 G HA3 0.505 4.465 3.960 0.000 0.000 0.298 156 G C -0.354 174.513 174.900 -0.055 0.000 1.145 156 G CA -0.181 44.986 45.100 0.112 0.000 0.850 156 G HN 0.659 nan 8.290 nan 0.000 0.487 157 T N 1.953 116.444 114.554 -0.106 0.000 2.733 157 T HA 0.228 4.578 4.350 0.000 0.000 0.294 157 T C -0.188 174.351 174.700 -0.268 0.000 0.956 157 T CA -0.147 61.867 62.100 -0.144 0.000 0.987 157 T CB 0.436 69.252 68.868 -0.086 0.000 0.920 157 T HN 0.570 nan 8.240 nan 0.000 0.470 158 H N 3.614 122.392 119.070 -0.485 0.000 2.552 158 H HA 0.358 4.914 4.556 0.000 0.000 0.311 158 H C -0.477 174.654 175.328 -0.328 0.000 1.071 158 H CA -0.646 54.995 56.048 -0.679 0.000 1.307 158 H CB 0.773 29.920 29.762 -1.024 0.000 1.416 158 H HN 0.600 nan 8.280 nan 0.000 0.464 159 Q N 3.989 123.428 119.800 -0.602 0.000 2.387 159 Q HA 0.271 4.611 4.340 0.000 0.000 0.273 159 Q C -1.407 174.367 176.000 -0.377 0.000 1.089 159 Q CA -0.776 54.850 55.803 -0.295 0.000 0.824 159 Q CB 2.614 31.287 28.738 -0.107 0.000 1.367 159 Q HN 0.541 nan 8.270 nan 0.000 0.443 160 W N 1.627 122.950 121.300 0.038 0.000 2.785 160 W HA 0.573 5.234 4.660 0.000 0.000 0.333 160 W C -1.283 175.169 176.519 -0.111 0.000 1.062 160 W CA -0.671 56.658 57.345 -0.026 0.000 1.233 160 W CB 1.445 30.800 29.460 -0.175 0.000 1.413 160 W HN 0.383 nan 8.180 nan 0.000 0.489 161 L N 3.977 125.126 121.223 -0.123 0.000 2.325 161 L HA 0.499 4.839 4.340 0.000 0.000 0.281 161 L C -0.932 175.829 176.870 -0.181 0.000 1.004 161 L CA -0.275 54.309 54.840 -0.428 0.000 0.823 161 L CB 1.136 42.470 42.059 -1.208 0.000 1.236 161 L HN 0.309 nan 8.230 nan 0.000 0.415 162 D N 4.515 124.837 120.400 -0.130 0.000 2.460 162 D HA 0.175 4.815 4.640 0.000 0.000 0.232 162 D C 0.764 176.993 176.300 -0.118 0.000 1.079 162 D CA -0.392 53.535 54.000 -0.122 0.000 0.864 162 D CB 1.167 41.902 40.800 -0.109 0.000 1.048 162 D HN 0.500 nan 8.370 nan 0.000 0.523 163 L N 2.964 124.102 121.223 -0.142 0.000 2.261 163 L HA -0.084 4.256 4.340 0.000 0.000 0.216 163 L C 1.608 178.410 176.870 -0.113 0.000 1.114 163 L CA 1.203 55.958 54.840 -0.141 0.000 0.777 163 L CB -0.410 41.562 42.059 -0.145 0.000 0.910 163 L HN 0.414 nan 8.230 nan 0.000 0.440 164 D N -1.403 118.936 120.400 -0.101 0.000 2.347 164 D HA -0.081 4.559 4.640 0.000 0.000 0.215 164 D C 2.276 178.541 176.300 -0.057 0.000 0.976 164 D CA 0.394 54.346 54.000 -0.080 0.000 0.884 164 D CB 0.174 40.925 40.800 -0.082 0.000 0.915 164 D HN 0.275 nan 8.370 nan 0.000 0.526 165 R N -0.354 120.118 120.500 -0.045 0.000 2.195 165 R HA -0.010 4.331 4.340 0.000 0.000 0.197 165 R C -0.234 176.098 176.300 0.054 0.000 0.990 165 R CA 0.318 56.414 56.100 -0.007 0.000 1.048 165 R CB 0.464 30.758 30.300 -0.009 0.000 0.997 165 R HN 0.130 nan 8.270 nan 0.000 0.502 166 H N -0.017 119.004 119.070 -0.082 0.000 2.966 166 H HA 0.219 4.775 4.556 0.000 0.000 0.347 166 H C -2.017 173.258 175.328 -0.088 0.000 1.048 166 H CA -1.004 54.999 56.048 -0.076 0.000 1.295 166 H CB 1.429 31.145 29.762 -0.076 0.000 1.744 166 H HN -0.049 nan 8.280 nan 0.000 0.513 167 D N 6.431 126.453 120.400 -0.631 0.000 2.443 167 D HA 0.219 4.859 4.640 0.000 0.000 0.221 167 D C -1.717 174.200 176.300 -0.639 0.000 1.097 167 D CA -2.539 51.160 54.000 -0.502 0.000 0.865 167 D CB 1.570 42.212 40.800 -0.263 0.000 1.034 167 D HN 0.399 nan 8.370 nan 0.000 0.511 168 P HA -0.036 nan 4.420 nan 0.000 0.230 168 P C 0.962 178.176 177.300 -0.143 0.000 1.158 168 P CA 0.461 63.400 63.100 -0.268 0.000 0.769 168 P CB 0.385 32.033 31.700 -0.087 0.000 0.807 169 L N -1.261 119.871 121.223 -0.151 0.000 2.700 169 L HA 0.311 4.651 4.340 0.000 0.000 0.234 169 L C 2.207 179.027 176.870 -0.083 0.000 1.156 169 L CA -0.074 54.713 54.840 -0.088 0.000 0.946 169 L CB -0.363 41.652 42.059 -0.074 0.000 1.216 169 L HN -0.140 nan 8.230 nan 0.000 0.493 170 A N -0.473 122.281 122.820 -0.109 0.000 1.978 170 A HA -0.164 4.156 4.320 0.000 0.000 0.220 170 A C 1.247 178.804 177.584 -0.045 0.000 1.170 170 A CA 1.431 53.421 52.037 -0.079 0.000 0.636 170 A CB -0.155 18.793 19.000 -0.086 0.000 0.810 170 A HN 0.319 nan 8.150 nan 0.000 0.448 171 D N -0.321 120.059 120.400 -0.033 0.000 2.722 171 D HA 0.402 5.042 4.640 0.000 0.000 0.239 171 D C 1.120 177.412 176.300 -0.013 0.000 1.249 171 D CA 0.958 54.949 54.000 -0.016 0.000 0.830 171 D CB -0.281 40.517 40.800 -0.003 0.000 1.025 171 D HN 0.530 nan 8.370 nan 0.000 0.486 172 G N 0.088 108.876 108.800 -0.021 0.000 2.692 172 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 172 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 172 G C -0.106 174.788 174.900 -0.010 0.000 1.340 172 G CA -0.380 44.711 45.100 -0.015 0.000 0.896 172 G HN 0.210 nan 8.290 nan 0.000 0.570 173 V N 2.139 122.051 119.914 -0.004 0.000 2.472 173 V HA 0.549 4.669 4.120 0.000 0.000 0.290 173 V C -1.234 174.863 176.094 0.005 0.000 1.037 173 V CA -0.858 61.442 62.300 0.001 0.000 0.908 173 V CB 1.283 33.108 31.823 0.002 0.000 0.985 173 V HN 0.818 nan 8.190 nan 0.000 0.454 174 P HA 0.373 nan 4.420 nan 0.000 0.272 174 P C -0.408 176.900 177.300 0.013 0.000 1.240 174 P CA -0.298 62.808 63.100 0.010 0.000 0.791 174 P CB 0.410 32.116 31.700 0.010 0.000 0.978 175 A N 1.323 124.154 122.820 0.019 0.000 2.462 175 A HA 0.270 4.590 4.320 0.000 0.000 0.243 175 A C 0.045 177.647 177.584 0.030 0.000 1.076 175 A CA -0.443 51.609 52.037 0.026 0.000 0.773 175 A CB -0.221 18.798 19.000 0.031 0.000 1.010 175 A HN 0.392 nan 8.150 nan 0.000 0.493 176 V N 4.791 124.728 119.914 0.038 0.000 2.521 176 V HA 0.195 4.316 4.120 0.000 0.000 0.286 176 V C -1.645 174.504 176.094 0.091 0.000 1.034 176 V CA -0.990 61.343 62.300 0.054 0.000 1.045 176 V CB 0.158 32.020 31.823 0.066 0.000 0.974 176 V HN 0.860 nan 8.190 nan 0.000 0.480 177 P HA 0.232 nan 4.420 nan 0.000 0.269 177 P C -0.154 177.316 177.300 0.283 0.000 1.209 177 P CA -0.187 63.023 63.100 0.184 0.000 0.776 177 P CB 0.536 32.334 31.700 0.164 0.000 0.876 178 A N 1.678 124.623 122.820 0.210 0.000 2.531 178 A HA 0.400 4.720 4.320 0.000 0.000 0.236 178 A C 1.500 179.158 177.584 0.123 0.000 1.062 178 A CA 0.806 52.926 52.037 0.138 0.000 0.760 178 A CB -1.182 17.877 19.000 0.098 0.000 0.995 178 A HN 0.941 nan 8.150 nan 0.000 0.501 179 G N 0.255 109.033 108.800 -0.037 0.000 2.217 179 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 179 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 179 G C -0.019 174.566 174.900 -0.523 0.000 0.990 179 G CA 0.660 45.576 45.100 -0.306 0.000 0.627 179 G HN 0.914 nan 8.290 nan 0.000 0.522 180 Y N 1.176 121.465 120.300 -0.019 0.000 2.549 180 Y HA 0.678 5.228 4.550 0.000 0.000 0.339 180 Y C 0.619 176.508 175.900 -0.019 0.000 1.053 180 Y CA -0.316 57.774 58.100 -0.017 0.000 1.105 180 Y CB 2.355 40.814 38.460 -0.003 0.000 1.258 180 Y HN 0.464 nan 8.280 nan 0.000 0.478 181 S N 1.161 116.946 115.700 0.141 0.000 2.549 181 S HA 0.653 5.123 4.470 0.000 0.000 0.280 181 S C -1.439 173.208 174.600 0.078 0.000 1.109 181 S CA -1.043 57.210 58.200 0.089 0.000 0.905 181 S CB 1.189 64.416 63.200 0.046 0.000 1.081 181 S HN 0.572 nan 8.310 nan 0.000 0.477 182 L N 2.253 123.505 121.223 0.049 0.000 2.331 182 L HA 0.618 4.958 4.340 0.000 0.000 0.278 182 L C -0.267 176.610 176.870 0.012 0.000 1.106 182 L CA -0.648 54.204 54.840 0.019 0.000 0.824 182 L CB 1.406 43.465 42.059 -0.000 0.000 1.142 182 L HN 0.616 nan 8.230 nan 0.000 0.443 183 V N 3.036 122.949 119.914 -0.001 0.000 2.864 183 V HA 0.734 4.854 4.120 0.000 0.000 0.314 183 V C -0.171 175.902 176.094 -0.035 0.000 1.073 183 V CA -0.155 62.157 62.300 0.020 0.000 0.956 183 V CB 2.624 34.481 31.823 0.057 0.000 1.023 183 V HN 0.928 nan 8.190 nan 0.000 0.435 184 T N 2.026 116.572 114.554 -0.014 0.000 2.906 184 T HA 0.847 5.197 4.350 0.000 0.000 0.295 184 T C -1.186 173.616 174.700 0.172 0.000 1.061 184 T CA -0.567 61.441 62.100 -0.152 0.000 1.000 184 T CB 1.723 70.241 68.868 -0.583 0.000 1.103 184 T HN 1.408 nan 8.240 nan 0.000 0.486 185 W N 0.015 121.398 121.300 0.138 0.000 3.146 185 W HA 0.782 5.442 4.660 0.000 0.000 0.319 185 W C 0.046 176.769 176.519 0.340 0.000 1.258 185 W CA -0.932 56.521 57.345 0.180 0.000 1.189 185 W CB 0.541 30.062 29.460 0.102 0.000 1.412 185 W HN 0.945 nan 8.180 nan 0.000 0.567 186 G N 0.473 109.556 108.800 0.471 0.000 3.022 186 G HA2 0.309 4.269 3.960 0.000 0.000 0.157 186 G HA3 0.309 4.269 3.960 0.000 0.000 0.157 186 G C 0.390 175.492 174.900 0.338 0.000 1.691 186 G CA 0.463 45.686 45.100 0.204 0.000 1.079 186 G HN 0.622 nan 8.290 nan 0.000 0.549 187 T N 0.662 115.306 114.554 0.150 0.000 2.904 187 T HA 0.113 4.463 4.350 0.000 0.000 0.267 187 T C 0.820 175.682 174.700 0.270 0.000 1.059 187 T CA 0.582 62.796 62.100 0.190 0.000 1.137 187 T CB -0.036 68.864 68.868 0.054 0.000 0.879 187 T HN 0.010 nan 8.240 nan 0.000 0.467 188 I N 1.760 122.455 120.570 0.207 0.000 2.377 188 I HA 0.248 4.418 4.170 0.000 0.000 0.293 188 I C 0.459 176.609 176.117 0.055 0.000 0.987 188 I CA -0.723 60.657 61.300 0.135 0.000 1.185 188 I CB 1.110 39.147 38.000 0.061 0.000 1.341 188 I HN -0.052 nan 8.210 nan 0.000 0.455 189 T N 8.027 122.525 114.554 -0.092 0.000 2.779 189 T HA 0.303 4.653 4.350 0.000 0.000 0.296 189 T C -2.335 172.012 174.700 -0.588 0.000 0.938 189 T CA -1.077 60.675 62.100 -0.580 0.000 1.119 189 T CB 0.232 68.727 68.868 -0.621 0.000 0.891 189 T HN 0.253 nan 8.240 nan 0.000 0.526 190 P HA 0.076 nan 4.420 nan 0.000 0.264 190 P C 0.493 177.501 177.300 -0.488 0.000 1.183 190 P CA -0.165 62.666 63.100 -0.449 0.000 0.763 190 P CB 0.446 31.911 31.700 -0.392 0.000 0.807 191 D N 1.958 122.145 120.400 -0.357 0.000 2.200 191 D HA -0.252 4.388 4.640 0.000 0.000 0.192 191 D C 1.573 177.636 176.300 -0.395 0.000 1.008 191 D CA 1.544 55.350 54.000 -0.323 0.000 0.872 191 D CB -0.377 40.289 40.800 -0.223 0.000 0.923 191 D HN 0.632 nan 8.370 nan 0.000 0.447 192 E N -0.804 119.094 120.200 -0.504 0.000 2.130 192 E HA -0.219 4.131 4.350 0.000 0.000 0.196 192 E C 1.088 177.252 176.600 -0.726 0.000 0.998 192 E CA 1.088 57.098 56.400 -0.650 0.000 0.806 192 E CB -0.078 29.078 29.700 -0.906 0.000 0.738 192 E HN 0.518 nan 8.360 nan 0.000 0.459 193 Y N -1.531 118.504 120.300 -0.441 0.000 2.467 193 Y HA 0.373 4.924 4.550 0.000 0.000 0.250 193 Y C 1.746 177.354 175.900 -0.488 0.000 1.155 193 Y CA -0.149 57.668 58.100 -0.472 0.000 1.249 193 Y CB 0.485 38.516 38.460 -0.715 0.000 1.146 193 Y HN 0.116 nan 8.280 nan 0.000 0.524 194 A N 0.152 122.710 122.820 -0.437 0.000 1.841 194 A HA -0.115 4.205 4.320 0.000 0.000 0.214 194 A C 2.179 179.644 177.584 -0.199 0.000 1.195 194 A CA 1.917 53.621 52.037 -0.556 0.000 0.611 194 A CB -1.014 17.642 19.000 -0.573 0.000 0.835 194 A HN 0.190 nan 8.150 nan 0.000 0.443 195 V N 0.589 120.429 119.914 -0.124 0.000 2.343 195 V HA -0.137 3.983 4.120 0.000 0.000 0.247 195 V C -0.313 175.780 176.094 -0.003 0.000 1.051 195 V CA 2.393 64.677 62.300 -0.027 0.000 1.036 195 V CB -1.424 30.382 31.823 -0.028 0.000 0.654 195 V HN 0.362 nan 8.190 nan 0.000 0.451 196 P HA -0.096 nan 4.420 nan 0.000 0.217 196 P C 2.001 179.310 177.300 0.014 0.000 1.150 196 P CA 1.164 64.282 63.100 0.029 0.000 0.832 196 P CB -0.044 31.696 31.700 0.067 0.000 0.787 197 V N 0.434 120.319 119.914 -0.048 0.000 2.332 197 V HA -0.254 3.866 4.120 0.000 0.000 0.248 197 V C 2.497 178.611 176.094 0.033 0.000 1.055 197 V CA 2.597 64.830 62.300 -0.112 0.000 1.038 197 V CB -1.486 30.239 31.823 -0.165 0.000 0.651 197 V HN 0.300 nan 8.190 nan 0.000 0.450 198 S N 0.852 116.610 115.700 0.097 0.000 2.436 198 S HA -0.159 4.311 4.470 0.000 0.000 0.228 198 S C 1.698 176.339 174.600 0.069 0.000 1.014 198 S CA 1.050 59.319 58.200 0.114 0.000 0.950 198 S CB -0.421 62.866 63.200 0.144 0.000 0.784 198 S HN 0.864 nan 8.310 nan 0.000 0.504 199 E N 0.500 120.731 120.200 0.052 0.000 2.482 199 E HA 0.073 4.423 4.350 0.000 0.000 0.196 199 E C 0.529 177.139 176.600 0.017 0.000 1.047 199 E CA 0.035 56.456 56.400 0.035 0.000 0.869 199 E CB -0.354 29.369 29.700 0.039 0.000 0.836 199 E HN 0.382 nan 8.360 nan 0.000 0.520 200 L N 2.112 123.359 121.223 0.041 0.000 2.855 200 L HA 0.076 4.416 4.340 0.000 0.000 0.245 200 L C 0.374 177.277 176.870 0.055 0.000 1.276 200 L CA 0.547 55.415 54.840 0.047 0.000 1.118 200 L CB 0.068 42.192 42.059 0.109 0.000 1.444 200 L HN -0.029 nan 8.230 nan 0.000 0.440 201 E N -0.475 119.744 120.200 0.031 0.000 2.558 201 E HA 0.180 4.530 4.350 0.000 0.000 0.205 201 E C 0.222 176.821 176.600 -0.001 0.000 1.006 201 E CA -0.173 56.244 56.400 0.027 0.000 0.961 201 E CB -0.017 29.703 29.700 0.034 0.000 1.044 201 E HN 0.231 nan 8.360 nan 0.000 0.465 212 A N -1.231 121.593 122.820 0.008 0.000 3.775 212 A HA -0.077 4.244 4.320 0.000 0.000 0.237 212 A C 0.208 177.796 177.584 0.007 0.000 0.836 212 A CA 0.954 52.996 52.037 0.008 0.000 1.637 212 A CB -2.244 16.761 19.000 0.008 0.000 0.938 212 A HN 1.477 nan 8.150 nan 0.000 0.721 213 A N 1.152 123.976 122.820 0.006 0.000 2.437 213 A HA 0.552 4.872 4.320 0.000 0.000 0.303 213 A C 0.356 177.943 177.584 0.005 0.000 1.324 213 A CA 0.753 52.793 52.037 0.005 0.000 0.983 213 A CB -0.313 18.689 19.000 0.004 0.000 1.142 213 A HN 1.222 nan 8.150 nan 0.000 0.541 214 Q N 1.331 121.135 119.800 0.006 0.000 2.814 214 Q HA 0.667 5.007 4.340 0.000 0.000 0.283 214 Q C -0.595 175.409 176.000 0.006 0.000 1.071 214 Q CA -0.679 55.127 55.803 0.006 0.000 0.849 214 Q CB 1.106 29.848 28.738 0.007 0.000 1.437 214 Q HN 0.553 nan 8.270 nan 0.000 0.492 215 E N -0.692 119.512 120.200 0.006 0.000 2.641 215 E HA 0.176 4.526 4.350 0.000 0.000 0.201 215 E C 0.007 176.611 176.600 0.007 0.000 0.921 215 E CA 0.419 56.822 56.400 0.006 0.000 1.551 215 E CB 1.934 31.637 29.700 0.005 0.000 1.640 215 E HN 0.496 nan 8.360 nan 0.000 0.906 216 V N -0.437 119.482 119.914 0.009 0.000 2.815 216 V HA 0.719 4.839 4.120 0.000 0.000 0.314 216 V C -0.716 175.386 176.094 0.014 0.000 1.064 216 V CA -0.902 61.405 62.300 0.011 0.000 0.952 216 V CB 2.430 34.260 31.823 0.011 0.000 1.020 216 V HN 0.081 nan 8.190 nan 0.000 0.439 217 R N 1.491 122.001 120.500 0.017 0.000 2.744 217 R HA 0.721 5.061 4.340 0.000 0.000 0.279 217 R C -0.815 175.502 176.300 0.029 0.000 0.977 217 R CA -0.361 55.752 56.100 0.021 0.000 0.906 217 R CB 2.515 32.828 30.300 0.021 0.000 1.197 217 R HN 0.984 nan 8.270 nan 0.000 0.463 218 T N 1.407 115.982 114.554 0.035 0.000 2.929 218 T HA 0.546 4.896 4.350 0.000 0.000 0.284 218 T C -0.793 173.943 174.700 0.060 0.000 1.014 218 T CA -0.612 61.516 62.100 0.047 0.000 1.051 218 T CB 1.513 70.409 68.868 0.047 0.000 1.028 218 T HN 0.704 nan 8.240 nan 0.000 0.485 219 S N 0.859 116.605 115.700 0.077 0.000 2.588 219 S HA 0.525 4.996 4.470 0.000 0.000 0.269 219 S C -1.620 173.064 174.600 0.141 0.000 1.157 219 S CA -1.067 57.194 58.200 0.102 0.000 0.824 219 S CB 0.831 64.078 63.200 0.078 0.000 1.126 219 S HN 0.647 nan 8.310 nan 0.000 0.464 220 Y N 1.577 121.911 120.300 0.056 0.000 2.335 220 Y HA 0.551 5.102 4.550 0.000 0.000 0.331 220 Y C 0.109 176.074 175.900 0.109 0.000 1.094 220 Y CA 0.009 58.159 58.100 0.083 0.000 1.253 220 Y CB 0.769 39.249 38.460 0.034 0.000 1.203 220 Y HN 1.013 nan 8.280 nan 0.000 0.508 221 A N 6.568 129.301 122.820 -0.145 0.000 2.322 221 A HA 0.405 4.726 4.320 0.000 0.000 0.327 221 A C 0.829 178.405 177.584 -0.013 0.000 1.394 221 A CA -0.781 51.248 52.037 -0.015 0.000 0.921 221 A CB 0.442 19.435 19.000 -0.012 0.000 1.153 221 A HN 0.958 nan 8.150 nan 0.000 0.523 222 R N 0.751 121.305 120.500 0.091 0.000 2.200 222 R HA -0.158 4.182 4.340 0.000 0.000 0.234 222 R C 1.961 178.298 176.300 0.061 0.000 1.127 222 R CA 1.872 58.056 56.100 0.139 0.000 0.989 222 R CB -0.261 30.112 30.300 0.122 0.000 0.869 222 R HN 0.885 nan 8.270 nan 0.000 0.459 223 Q N -1.265 118.513 119.800 -0.038 0.000 2.230 223 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 223 Q C 1.109 177.056 176.000 -0.088 0.000 0.963 223 Q CA 1.025 56.773 55.803 -0.091 0.000 0.866 223 Q CB 0.006 28.640 28.738 -0.172 0.000 0.931 223 Q HN 0.250 nan 8.270 nan 0.000 0.452 224 F N 1.378 121.313 119.950 -0.025 0.000 2.069 224 F HA -0.214 4.313 4.527 0.000 0.000 0.298 224 F C 2.120 177.929 175.800 0.015 0.000 1.113 224 F CA 1.653 59.643 58.000 -0.017 0.000 1.214 224 F CB -0.420 38.538 39.000 -0.070 0.000 0.978 224 F HN 0.161 nan 8.300 nan 0.000 0.474 225 E N -0.623 119.720 120.200 0.239 0.000 2.058 225 E HA -0.231 4.120 4.350 0.000 0.000 0.194 225 E C 2.240 178.892 176.600 0.085 0.000 0.997 225 E CA 2.040 58.547 56.400 0.179 0.000 0.801 225 E CB -0.536 29.285 29.700 0.203 0.000 0.746 225 E HN 0.506 nan 8.360 nan 0.000 0.450 226 T N -0.328 114.252 114.554 0.042 0.000 2.867 226 T HA -0.159 4.191 4.350 0.000 0.000 0.268 226 T C 1.952 176.578 174.700 -0.123 0.000 1.057 226 T CA 1.127 63.201 62.100 -0.044 0.000 1.136 226 T CB -0.162 68.683 68.868 -0.040 0.000 0.874 226 T HN 0.100 nan 8.240 nan 0.000 0.466 227 M N 0.399 119.982 119.600 -0.028 0.000 2.086 227 M HA -0.090 4.390 4.480 0.000 0.000 0.261 227 M C 2.594 178.888 176.300 -0.010 0.000 1.067 227 M CA 1.642 56.946 55.300 0.007 0.000 1.116 227 M CB -0.183 32.478 32.600 0.101 0.000 1.348 227 M HN 0.158 nan 8.290 nan 0.000 0.407 228 R N -0.347 120.179 120.500 0.043 0.000 2.083 228 R HA -0.132 4.208 4.340 0.000 0.000 0.237 228 R C 2.052 178.343 176.300 -0.016 0.000 1.137 228 R CA 2.065 58.193 56.100 0.048 0.000 0.951 228 R CB -0.741 29.613 30.300 0.090 0.000 0.851 228 R HN 0.346 nan 8.270 nan 0.000 0.434 229 V N -0.440 119.437 119.914 -0.062 0.000 2.358 229 V HA -0.149 3.971 4.120 0.000 0.000 0.246 229 V C 2.241 178.226 176.094 -0.183 0.000 1.047 229 V CA 2.089 64.334 62.300 -0.092 0.000 1.035 229 V CB -0.900 30.870 31.823 -0.088 0.000 0.658 229 V HN 0.617 nan 8.190 nan 0.000 0.452 230 G N -0.256 108.300 108.800 -0.408 0.000 2.432 230 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 230 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 230 G C 1.643 176.441 174.900 -0.170 0.000 1.135 230 G CA 0.315 44.980 45.100 -0.725 0.000 0.767 230 G HN 0.456 nan 8.290 nan 0.000 0.550 231 R N -0.127 120.346 120.500 -0.044 0.000 2.320 231 R HA 0.244 4.584 4.340 0.000 0.000 0.211 231 R C 1.710 178.045 176.300 0.058 0.000 0.931 231 R CA 0.420 56.571 56.100 0.086 0.000 1.071 231 R CB 0.109 30.479 30.300 0.117 0.000 1.025 231 R HN 0.339 nan 8.270 nan 0.000 0.495 232 G N 1.582 110.393 108.800 0.019 0.000 2.153 232 G HA2 -0.348 3.612 3.960 0.000 0.000 0.252 232 G HA3 -0.348 3.612 3.960 0.000 0.000 0.252 232 G C -0.044 174.877 174.900 0.034 0.000 0.994 232 G CA -0.004 45.112 45.100 0.027 0.000 0.698 232 G HN 0.293 nan 8.290 nan 0.000 0.521 233 R N -0.294 120.227 120.500 0.035 0.000 2.357 233 R HA 0.627 4.967 4.340 0.000 0.000 0.296 233 R C 0.582 176.900 176.300 0.029 0.000 1.052 233 R CA -0.453 55.675 56.100 0.046 0.000 0.988 233 R CB 0.852 31.188 30.300 0.061 0.000 1.025 233 R HN 0.284 nan 8.270 nan 0.000 0.469 234 R N 0.785 121.300 120.500 0.025 0.000 2.732 234 R HA 0.663 5.004 4.340 0.000 0.000 0.278 234 R C -1.307 174.957 176.300 -0.060 0.000 0.976 234 R CA -0.320 55.758 56.100 -0.036 0.000 0.963 234 R CB 1.933 32.217 30.300 -0.027 0.000 1.150 234 R HN 0.727 nan 8.270 nan 0.000 0.478 235 A N 2.028 124.740 122.820 -0.180 0.000 2.469 235 A HA 0.671 4.991 4.320 0.000 0.000 0.299 235 A C -1.886 175.412 177.584 -0.476 0.000 1.098 235 A CA -0.521 51.406 52.037 -0.183 0.000 0.737 235 A CB 1.214 20.201 19.000 -0.021 0.000 1.312 235 A HN 0.648 nan 8.150 nan 0.000 0.414 236 Y N 0.042 120.111 120.300 -0.385 0.000 2.373 236 Y HA 0.567 5.117 4.550 0.000 0.000 0.336 236 Y C -0.460 175.131 175.900 -0.514 0.000 0.979 236 Y CA -0.238 57.645 58.100 -0.361 0.000 1.080 236 Y CB 2.174 40.355 38.460 -0.465 0.000 1.190 236 Y HN 0.786 nan 8.280 nan 0.000 0.446 237 H N 0.373 119.396 119.070 -0.079 0.000 2.538 237 H HA 0.690 5.246 4.556 0.000 0.000 0.353 237 H C -0.809 174.218 175.328 -0.501 0.000 1.109 237 H CA -0.869 54.868 56.048 -0.517 0.000 1.192 237 H CB 1.961 30.860 29.762 -1.439 0.000 1.555 237 H HN 0.494 nan 8.280 nan 0.000 0.518 238 T N 2.021 116.397 114.554 -0.296 0.000 2.841 238 T HA 0.630 4.980 4.350 0.000 0.000 0.283 238 T C 0.218 174.792 174.700 -0.211 0.000 1.000 238 T CA -0.876 61.077 62.100 -0.244 0.000 0.977 238 T CB 1.540 70.347 68.868 -0.101 0.000 0.979 238 T HN 0.782 nan 8.240 nan 0.000 0.446 239 G N 0.750 109.454 108.800 -0.160 0.000 2.519 239 G HA2 0.711 4.671 3.960 0.000 0.000 0.307 239 G HA3 0.711 4.671 3.960 0.000 0.000 0.307 239 G C -1.348 173.560 174.900 0.013 0.000 1.266 239 G CA -0.894 44.206 45.100 0.000 0.000 0.970 239 G HN 0.928 nan 8.290 nan 0.000 0.481 240 A N 0.719 123.572 122.820 0.055 0.000 2.303 240 A HA 0.726 5.046 4.320 0.000 0.000 0.320 240 A C -0.565 177.080 177.584 0.101 0.000 1.192 240 A CA -0.505 51.572 52.037 0.067 0.000 0.821 240 A CB 1.529 20.549 19.000 0.034 0.000 1.188 240 A HN 0.875 nan 8.150 nan 0.000 0.492 241 V N 3.435 123.422 119.914 0.121 0.000 2.483 241 V HA 0.241 4.361 4.120 0.000 0.000 0.295 241 V C 0.259 176.412 176.094 0.098 0.000 1.035 241 V CA -0.577 61.784 62.300 0.103 0.000 0.896 241 V CB 1.531 33.410 31.823 0.093 0.000 0.986 241 V HN 0.932 nan 8.190 nan 0.000 0.447 242 H N 4.427 123.422 119.070 -0.124 0.000 2.911 242 H HA 0.132 4.688 4.556 0.000 0.000 0.273 242 H C 0.294 175.481 175.328 -0.234 0.000 1.157 242 H CA -0.576 55.259 56.048 -0.354 0.000 1.402 242 H CB 0.958 30.466 29.762 -0.424 0.000 1.463 242 H HN 0.754 nan 8.280 nan 0.000 0.475 243 D N 4.424 124.500 120.400 -0.540 0.000 2.133 243 D HA -0.176 4.464 4.640 0.000 0.000 0.195 243 D C 1.996 178.076 176.300 -0.367 0.000 0.997 243 D CA 1.434 55.224 54.000 -0.351 0.000 0.840 243 D CB -0.182 40.460 40.800 -0.264 0.000 0.947 243 D HN 0.688 nan 8.370 nan 0.000 0.452 244 A N 0.329 122.780 122.820 -0.615 0.000 2.015 244 A HA -0.100 4.220 4.320 0.000 0.000 0.219 244 A C 2.196 179.698 177.584 -0.137 0.000 1.163 244 A CA 2.245 54.086 52.037 -0.326 0.000 0.646 244 A CB -0.424 18.407 19.000 -0.281 0.000 0.806 244 A HN 0.398 nan 8.150 nan 0.000 0.448 245 T N -5.874 108.641 114.554 -0.065 0.000 3.003 245 T HA 0.412 4.762 4.350 0.000 0.000 0.261 245 T C 1.444 176.169 174.700 0.041 0.000 1.003 245 T CA 1.073 63.213 62.100 0.067 0.000 0.917 245 T CB 0.150 69.144 68.868 0.211 0.000 1.084 245 T HN 1.553 nan 8.240 nan 0.000 0.522 246 G N 1.988 110.785 108.800 -0.005 0.000 2.219 246 G HA2 -0.166 3.794 3.960 0.000 0.000 0.271 246 G HA3 -0.166 3.794 3.960 0.000 0.000 0.271 246 G C 0.446 175.380 174.900 0.057 0.000 0.991 246 G CA 0.254 45.363 45.100 0.016 0.000 0.685 246 G HN 1.285 nan 8.290 nan 0.000 0.531 247 A N -0.611 122.253 122.820 0.073 0.000 2.445 247 A HA 0.600 4.920 4.320 0.000 0.000 0.242 247 A C 0.581 178.195 177.584 0.051 0.000 1.075 247 A CA 0.092 52.175 52.037 0.077 0.000 0.777 247 A CB 0.553 19.597 19.000 0.073 0.000 1.013 247 A HN 1.413 nan 8.150 nan 0.000 0.493 248 L N 3.070 124.354 121.223 0.101 0.000 2.515 248 L HA 0.397 4.737 4.340 0.000 0.000 0.281 248 L C 1.232 178.151 176.870 0.081 0.000 1.131 248 L CA 0.856 55.757 54.840 0.102 0.000 0.905 248 L CB 0.375 42.511 42.059 0.129 0.000 1.246 248 L HN 0.752 nan 8.230 nan 0.000 0.463 249 A N 3.774 126.578 122.820 -0.026 0.000 2.119 249 A HA 0.539 4.859 4.320 0.000 0.000 0.216 249 A C 0.987 178.623 177.584 0.087 0.000 1.152 249 A CA 0.866 52.816 52.037 -0.145 0.000 0.708 249 A CB -0.423 18.381 19.000 -0.326 0.000 0.805 249 A HN 0.841 nan 8.150 nan 0.000 0.460 250 G N -2.324 106.551 108.800 0.124 0.000 2.519 250 G HA2 0.520 4.481 3.960 0.000 0.000 0.292 250 G HA3 0.520 4.481 3.960 0.000 0.000 0.292 250 G C -1.194 173.869 174.900 0.271 0.000 1.507 250 G CA 0.042 45.249 45.100 0.179 0.000 0.806 250 G HN 1.156 nan 8.290 nan 0.000 0.523 251 Y N -1.359 118.968 120.300 0.044 0.000 2.779 251 Y HA 0.863 5.413 4.550 0.000 0.000 0.340 251 Y C -0.972 174.933 175.900 0.008 0.000 1.252 251 Y CA -0.705 57.403 58.100 0.014 0.000 1.072 251 Y CB 1.446 39.947 38.460 0.067 0.000 1.343 251 Y HN 1.243 nan 8.280 nan 0.000 0.450 252 T N 1.279 115.419 114.554 -0.691 0.000 2.786 252 T HA 0.732 5.082 4.350 0.000 0.000 0.316 252 T C -1.924 172.472 174.700 -0.507 0.000 1.503 252 T CA 0.018 61.754 62.100 -0.608 0.000 1.019 252 T CB 0.841 69.545 68.868 -0.274 0.000 1.415 252 T HN 1.628 nan 8.240 nan 0.000 0.496 253 S N 0.899 116.367 115.700 -0.386 0.000 2.537 253 S HA 0.794 5.264 4.470 0.000 0.000 0.270 253 S C -1.449 173.016 174.600 -0.225 0.000 1.142 253 S CA -0.730 57.256 58.200 -0.358 0.000 0.870 253 S CB 1.440 64.432 63.200 -0.347 0.000 1.112 253 S HN 0.668 nan 8.310 nan 0.000 0.466 254 V N 1.593 121.395 119.914 -0.187 0.000 2.581 254 V HA 0.827 4.947 4.120 0.000 0.000 0.303 254 V C 0.026 176.105 176.094 -0.024 0.000 1.041 254 V CA -0.554 61.700 62.300 -0.076 0.000 0.907 254 V CB 1.884 33.673 31.823 -0.056 0.000 0.994 254 V HN 1.025 nan 8.190 nan 0.000 0.442 255 S N 3.171 118.881 115.700 0.018 0.000 2.482 255 S HA 0.787 5.257 4.470 0.000 0.000 0.303 255 S C -0.892 173.763 174.600 0.091 0.000 1.091 255 S CA -0.692 57.538 58.200 0.050 0.000 1.057 255 S CB 1.277 64.502 63.200 0.042 0.000 1.031 255 S HN 0.775 nan 8.310 nan 0.000 0.485 256 K N 2.485 122.953 120.400 0.113 0.000 2.507 256 K HA 0.482 4.802 4.320 0.000 0.000 0.251 256 K C -0.253 176.408 176.600 0.103 0.000 0.943 256 K CA -0.414 55.949 56.287 0.126 0.000 0.794 256 K CB 1.452 34.060 32.500 0.179 0.000 1.188 256 K HN 0.722 nan 8.250 nan 0.000 0.428 257 T N 0.665 115.277 114.554 0.097 0.000 2.868 257 T HA 0.109 4.460 4.350 0.000 0.000 0.292 257 T C 1.016 175.759 174.700 0.072 0.000 1.028 257 T CA -0.162 61.984 62.100 0.078 0.000 1.059 257 T CB 1.055 69.963 68.868 0.067 0.000 0.991 257 T HN 0.553 nan 8.240 nan 0.000 0.531 258 T N 1.734 116.323 114.554 0.059 0.000 2.684 258 T HA 0.098 4.448 4.350 0.000 0.000 0.267 258 T C 1.279 176.009 174.700 0.051 0.000 1.036 258 T CA 1.525 63.656 62.100 0.053 0.000 1.148 258 T CB -0.881 68.014 68.868 0.046 0.000 0.863 258 T HN 0.936 nan 8.240 nan 0.000 0.436 259 G N 0.129 108.954 108.800 0.041 0.000 2.562 259 G HA2 0.423 4.383 3.960 0.000 0.000 0.275 259 G HA3 0.423 4.383 3.960 0.000 0.000 0.275 259 G C -0.410 174.516 174.900 0.044 0.000 1.196 259 G CA -0.680 44.438 45.100 0.031 0.000 0.908 259 G HN 0.585 nan 8.290 nan 0.000 0.524 260 N N -0.288 118.439 118.700 0.044 0.000 2.688 260 N HA -0.142 4.598 4.740 0.000 0.000 0.261 260 N C -2.259 173.349 175.510 0.163 0.000 1.116 260 N CA 0.094 53.199 53.050 0.092 0.000 0.689 260 N CB -0.285 38.211 38.487 0.016 0.000 0.882 260 N HN 0.313 nan 8.380 nan 0.000 0.554 261 P HA -0.165 nan 4.420 nan 0.000 0.221 261 P C 1.051 178.408 177.300 0.095 0.000 1.145 261 P CA 1.417 64.573 63.100 0.093 0.000 0.795 261 P CB 0.224 31.959 31.700 0.059 0.000 0.775 262 A N -3.044 119.859 122.820 0.138 0.000 2.251 262 A HA 0.079 4.399 4.320 0.000 0.000 0.209 262 A C 0.282 177.845 177.584 -0.035 0.000 1.187 262 A CA 0.311 52.363 52.037 0.025 0.000 0.823 262 A CB -0.725 18.245 19.000 -0.049 0.000 0.846 262 A HN 0.133 nan 8.150 nan 0.000 0.486 263 Y N -1.369 118.961 120.300 0.050 0.000 2.468 263 Y HA 0.639 5.189 4.550 0.000 0.000 0.342 263 Y C 0.312 176.268 175.900 0.093 0.000 1.021 263 Y CA -0.355 57.808 58.100 0.105 0.000 1.079 263 Y CB 1.969 40.514 38.460 0.142 0.000 1.226 263 Y HN 0.177 nan 8.280 nan 0.000 0.460 264 A N 2.495 125.465 122.820 0.248 0.000 2.609 264 A HA 0.694 5.014 4.320 0.000 0.000 0.291 264 A C -2.456 175.209 177.584 0.134 0.000 1.096 264 A CA -0.692 51.435 52.037 0.151 0.000 0.684 264 A CB 2.023 21.058 19.000 0.059 0.000 1.282 264 A HN 0.586 nan 8.150 nan 0.000 0.412 265 L N 1.188 122.466 121.223 0.091 0.000 2.325 265 L HA 0.517 4.857 4.340 0.000 0.000 0.281 265 L C -0.249 176.630 176.870 0.014 0.000 1.004 265 L CA -0.164 54.708 54.840 0.054 0.000 0.823 265 L CB 1.297 43.399 42.059 0.072 0.000 1.236 265 L HN 0.985 nan 8.230 nan 0.000 0.415 266 Q N 3.129 122.924 119.800 -0.008 0.000 2.296 266 Q HA 0.531 4.871 4.340 0.000 0.000 0.257 266 Q C -0.075 175.865 176.000 -0.101 0.000 0.942 266 Q CA -0.334 55.438 55.803 -0.051 0.000 0.939 266 Q CB 1.453 30.168 28.738 -0.040 0.000 1.198 266 Q HN 0.918 nan 8.270 nan 0.000 0.429 267 G N 2.825 111.559 108.800 -0.109 0.000 2.531 267 G HA2 0.382 4.342 3.960 0.000 0.000 0.281 267 G HA3 0.382 4.342 3.960 0.000 0.000 0.281 267 G C -0.067 174.744 174.900 -0.148 0.000 1.382 267 G CA -0.952 44.083 45.100 -0.108 0.000 1.045 267 G HN 0.813 nan 8.290 nan 0.000 0.533 268 M N -0.247 119.276 119.600 -0.129 0.000 2.249 268 M HA 0.368 4.849 4.480 0.000 0.000 0.340 268 M C -0.728 175.452 176.300 -0.200 0.000 1.166 268 M CA 0.345 55.565 55.300 -0.132 0.000 1.115 268 M CB 0.153 32.712 32.600 -0.067 0.000 1.606 268 M HN 0.131 nan 8.290 nan 0.000 0.448 269 T N 3.440 117.899 114.554 -0.158 0.000 2.758 269 T HA 0.582 4.932 4.350 0.000 0.000 0.285 269 T C -0.376 174.290 174.700 -0.058 0.000 0.981 269 T CA -0.668 61.342 62.100 -0.150 0.000 0.965 269 T CB 1.158 69.954 68.868 -0.120 0.000 0.927 269 T HN 0.551 nan 8.240 nan 0.000 0.448 270 V N 4.029 123.949 119.914 0.011 0.000 2.495 270 V HA 0.530 4.650 4.120 0.000 0.000 0.298 270 V C -0.227 175.952 176.094 0.141 0.000 1.031 270 V CA -0.832 61.528 62.300 0.099 0.000 0.871 270 V CB 1.961 33.888 31.823 0.174 0.000 0.988 270 V HN 0.674 nan 8.190 nan 0.000 0.432 271 V N 3.533 123.519 119.914 0.120 0.000 2.417 271 V HA 0.335 4.455 4.120 0.000 0.000 0.291 271 V C 0.089 176.309 176.094 0.210 0.000 1.024 271 V CA -0.787 61.605 62.300 0.154 0.000 0.861 271 V CB 1.302 33.194 31.823 0.114 0.000 0.985 271 V HN 0.992 nan 8.190 nan 0.000 0.436 272 H N 4.676 123.834 119.070 0.147 0.000 3.064 272 H HA -0.013 4.543 4.556 0.000 0.000 0.329 272 H C 1.647 177.077 175.328 0.171 0.000 1.020 272 H CA 0.558 56.710 56.048 0.173 0.000 1.402 272 H CB 0.730 30.632 29.762 0.234 0.000 1.379 272 H HN 0.722 nan 8.280 nan 0.000 0.594 273 R N 3.281 123.936 120.500 0.257 0.000 2.117 273 R HA -0.186 4.154 4.340 0.000 0.000 0.243 273 R C 0.847 177.314 176.300 0.278 0.000 1.143 273 R CA 2.133 58.359 56.100 0.209 0.000 0.968 273 R CB -0.253 30.082 30.300 0.058 0.000 0.863 273 R HN 0.731 nan 8.270 nan 0.000 0.444 274 E N 0.378 120.874 120.200 0.493 0.000 2.512 274 E HA -0.049 4.301 4.350 0.000 0.000 0.195 274 E C 0.105 176.436 176.600 -0.447 0.000 1.083 274 E CA 0.300 56.673 56.400 -0.045 0.000 0.873 274 E CB 0.122 29.695 29.700 -0.211 0.000 0.897 274 E HN 0.612 nan 8.360 nan 0.000 0.514 275 H N 0.294 119.437 119.070 0.122 0.000 2.665 275 H HA 0.224 4.780 4.556 0.000 0.000 0.248 275 H C 0.174 175.632 175.328 0.216 0.000 1.175 275 H CA -0.380 55.743 56.048 0.125 0.000 0.952 275 H CB 0.436 30.211 29.762 0.022 0.000 1.883 275 H HN -0.088 nan 8.280 nan 0.000 0.623 276 R N 0.085 120.715 120.500 0.217 0.000 2.649 276 R HA 0.263 4.603 4.340 0.000 0.000 0.270 276 R C 1.303 177.650 176.300 0.078 0.000 1.105 276 R CA 0.520 56.702 56.100 0.137 0.000 1.193 276 R CB 0.110 30.454 30.300 0.075 0.000 1.120 276 R HN 0.556 nan 8.270 nan 0.000 0.561 277 G N 0.303 109.085 108.800 -0.030 0.000 2.176 277 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 277 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 277 G C 0.161 174.828 174.900 -0.388 0.000 0.979 277 G CA 0.610 45.590 45.100 -0.199 0.000 0.641 277 G HN 0.695 nan 8.290 nan 0.000 0.530 278 H N -0.538 118.519 119.070 -0.023 0.000 2.592 278 H HA 0.581 5.137 4.556 0.000 0.000 0.279 278 H C 1.615 176.897 175.328 -0.077 0.000 1.089 278 H CA 0.658 56.672 56.048 -0.057 0.000 1.150 278 H CB 0.783 30.459 29.762 -0.143 0.000 1.575 278 H HN 1.373 nan 8.280 nan 0.000 0.547 279 A N 0.542 123.373 122.820 0.019 0.000 2.832 279 A HA -0.243 4.077 4.320 0.000 0.000 0.280 279 A C 1.142 178.719 177.584 -0.012 0.000 1.464 279 A CA 0.632 52.671 52.037 0.003 0.000 0.804 279 A CB -2.211 16.791 19.000 0.003 0.000 1.020 279 A HN 0.287 nan 8.150 nan 0.000 0.563 280 L N -0.782 120.426 121.223 -0.024 0.000 2.079 280 L HA -0.083 4.258 4.340 0.000 0.000 0.210 280 L C 2.612 179.467 176.870 -0.025 0.000 1.081 280 L CA 2.698 57.505 54.840 -0.055 0.000 0.752 280 L CB -1.551 40.469 42.059 -0.065 0.000 0.896 280 L HN 0.675 nan 8.230 nan 0.000 0.433 281 G N -2.043 106.752 108.800 -0.008 0.000 2.402 281 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 281 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 281 G C 1.566 176.458 174.900 -0.013 0.000 1.162 281 G CA 1.162 46.254 45.100 -0.013 0.000 0.777 281 G HN 0.373 nan 8.290 nan 0.000 0.539 282 T N 1.157 115.709 114.554 -0.004 0.000 2.708 282 T HA -0.135 4.215 4.350 0.000 0.000 0.266 282 T C 2.259 176.960 174.700 0.001 0.000 1.037 282 T CA 1.281 63.384 62.100 0.006 0.000 1.146 282 T CB -0.238 68.637 68.868 0.012 0.000 0.865 282 T HN 0.169 nan 8.240 nan 0.000 0.435 283 L N 0.915 122.133 121.223 -0.008 0.000 2.017 283 L HA 0.050 4.390 4.340 0.000 0.000 0.208 283 L C 2.186 179.047 176.870 -0.014 0.000 1.073 283 L CA 1.584 56.418 54.840 -0.011 0.000 0.745 283 L CB -0.737 41.308 42.059 -0.023 0.000 0.894 283 L HN 0.221 nan 8.230 nan 0.000 0.432 284 L N -0.448 120.761 121.223 -0.023 0.000 2.012 284 L HA -0.266 4.074 4.340 0.000 0.000 0.210 284 L C 2.674 179.525 176.870 -0.031 0.000 1.073 284 L CA 1.886 56.707 54.840 -0.032 0.000 0.748 284 L CB -0.591 41.445 42.059 -0.039 0.000 0.891 284 L HN 0.292 nan 8.230 nan 0.000 0.431 285 K N -0.164 120.222 120.400 -0.023 0.000 2.097 285 K HA -0.143 4.177 4.320 0.000 0.000 0.206 285 K C 2.081 178.688 176.600 0.012 0.000 1.049 285 K CA 1.106 57.388 56.287 -0.008 0.000 0.933 285 K CB -0.132 32.378 32.500 0.017 0.000 0.717 285 K HN 0.235 nan 8.250 nan 0.000 0.442 286 L N 0.242 121.473 121.223 0.012 0.000 2.072 286 L HA -0.106 4.234 4.340 0.000 0.000 0.205 286 L C 2.552 179.427 176.870 0.008 0.000 1.079 286 L CA 0.900 55.746 54.840 0.010 0.000 0.752 286 L CB -0.440 41.625 42.059 0.009 0.000 0.906 286 L HN 0.189 nan 8.230 nan 0.000 0.436 287 A N -0.159 122.666 122.820 0.007 0.000 1.902 287 A HA -0.251 4.069 4.320 0.000 0.000 0.217 287 A C 2.093 179.707 177.584 0.049 0.000 1.181 287 A CA 1.983 54.030 52.037 0.016 0.000 0.623 287 A CB -0.814 18.185 19.000 -0.002 0.000 0.818 287 A HN 0.491 nan 8.150 nan 0.000 0.443 288 N N -0.652 118.069 118.700 0.035 0.000 2.166 288 N HA -0.147 4.594 4.740 0.000 0.000 0.186 288 N C 1.751 177.282 175.510 0.034 0.000 1.019 288 N CA 1.328 54.422 53.050 0.072 0.000 0.856 288 N CB -0.115 38.369 38.487 -0.004 0.000 0.993 288 N HN 0.368 nan 8.380 nan 0.000 0.426 289 L N 2.001 123.222 121.223 -0.002 0.000 2.046 289 L HA -0.118 4.222 4.340 0.000 0.000 0.208 289 L C 2.228 179.072 176.870 -0.043 0.000 1.077 289 L CA 1.698 56.513 54.840 -0.041 0.000 0.747 289 L CB -0.618 41.424 42.059 -0.029 0.000 0.896 289 L HN 0.166 nan 8.230 nan 0.000 0.432 290 E N -1.759 118.444 120.200 0.006 0.000 2.110 290 E HA -0.294 4.056 4.350 0.000 0.000 0.193 290 E C 2.150 178.794 176.600 0.073 0.000 0.988 290 E CA 1.200 57.610 56.400 0.016 0.000 0.804 290 E CB -0.303 29.414 29.700 0.029 0.000 0.745 290 E HN 0.626 nan 8.360 nan 0.000 0.458 291 Y N 1.029 121.311 120.300 -0.031 0.000 2.200 291 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 291 Y C 2.015 177.896 175.900 -0.032 0.000 1.137 291 Y CA 1.135 59.257 58.100 0.036 0.000 1.163 291 Y CB -0.642 37.847 38.460 0.048 0.000 0.988 291 Y HN -0.118 nan 8.280 nan 0.000 0.518 292 V N 0.169 119.818 119.914 -0.442 0.000 2.231 292 V HA -0.330 3.790 4.120 0.000 0.000 0.248 292 V C 2.475 178.318 176.094 -0.419 0.000 1.054 292 V CA 1.988 63.812 62.300 -0.793 0.000 1.015 292 V CB -1.023 30.441 31.823 -0.598 0.000 0.638 292 V HN 0.327 nan 8.190 nan 0.000 0.444 293 L N 0.369 121.458 121.223 -0.223 0.000 2.191 293 L HA -0.125 4.215 4.340 0.000 0.000 0.212 293 L C 2.501 179.297 176.870 -0.123 0.000 1.103 293 L CA 1.993 56.744 54.840 -0.148 0.000 0.769 293 L CB -1.088 40.906 42.059 -0.109 0.000 0.908 293 L HN 0.540 nan 8.230 nan 0.000 0.438 294 R N -2.465 117.967 120.500 -0.113 0.000 2.275 294 R HA -0.009 4.332 4.340 0.000 0.000 0.199 294 R C 1.489 177.592 176.300 -0.330 0.000 0.989 294 R CA 0.904 56.900 56.100 -0.173 0.000 1.016 294 R CB -0.350 29.867 30.300 -0.138 0.000 0.918 294 R HN 0.392 nan 8.270 nan 0.000 0.473 295 H N -0.635 118.377 119.070 -0.096 0.000 2.750 295 H HA 0.211 4.767 4.556 0.000 0.000 0.263 295 H C -0.079 175.217 175.328 -0.052 0.000 0.964 295 H CA 0.136 56.162 56.048 -0.037 0.000 1.205 295 H CB 0.967 30.752 29.762 0.038 0.000 1.454 295 H HN 0.165 nan 8.280 nan 0.000 0.503 296 E N 1.227 121.402 120.200 -0.042 0.000 3.651 296 E HA 0.162 4.512 4.350 0.000 0.000 0.220 296 E C -1.835 174.725 176.600 -0.068 0.000 1.222 296 E CA -1.882 54.490 56.400 -0.047 0.000 1.114 296 E CB 1.032 30.666 29.700 -0.109 0.000 1.278 296 E HN 0.120 nan 8.360 nan 0.000 0.412 297 P HA -0.187 nan 4.420 nan 0.000 0.218 297 P C 0.477 177.747 177.300 -0.051 0.000 1.146 297 P CA 1.144 64.210 63.100 -0.057 0.000 0.813 297 P CB 0.484 32.157 31.700 -0.044 0.000 0.778 298 E N -0.804 119.374 120.200 -0.037 0.000 2.478 298 E HA 0.068 4.418 4.350 0.000 0.000 0.194 298 E C 0.250 176.822 176.600 -0.046 0.000 1.045 298 E CA -0.244 56.137 56.400 -0.033 0.000 0.868 298 E CB 0.180 29.874 29.700 -0.010 0.000 0.885 298 E HN 0.031 nan 8.360 nan 0.000 0.505 299 V N 1.473 121.354 119.914 -0.054 0.000 2.599 299 V HA -0.049 4.071 4.120 0.000 0.000 0.300 299 V C 0.985 177.020 176.094 -0.099 0.000 1.034 299 V CA 0.821 63.080 62.300 -0.068 0.000 1.115 299 V CB 1.064 32.843 31.823 -0.073 0.000 0.934 299 V HN 0.182 nan 8.190 nan 0.000 0.485 300 R N 2.891 123.313 120.500 -0.131 0.000 2.725 300 R HA 0.426 4.766 4.340 0.000 0.000 0.207 300 R C -0.614 175.578 176.300 -0.181 0.000 0.924 300 R CA 0.246 56.252 56.100 -0.155 0.000 1.098 300 R CB 0.274 30.474 30.300 -0.168 0.000 1.602 300 R HN 0.610 nan 8.270 nan 0.000 0.615 301 L N 1.250 122.340 121.223 -0.221 0.000 2.349 301 L HA 0.631 4.971 4.340 0.000 0.000 0.278 301 L C -0.969 175.945 176.870 0.073 0.000 0.996 301 L CA -1.001 53.744 54.840 -0.158 0.000 0.825 301 L CB 2.409 44.183 42.059 -0.474 0.000 1.243 301 L HN -0.324 nan 8.230 nan 0.000 0.412 302 V N 2.606 122.604 119.914 0.139 0.000 2.531 302 V HA 0.398 4.518 4.120 0.000 0.000 0.301 302 V C -0.225 175.933 176.094 0.107 0.000 1.034 302 V CA -0.644 61.728 62.300 0.120 0.000 0.865 302 V CB 1.956 33.795 31.823 0.027 0.000 0.995 302 V HN 0.848 nan 8.190 nan 0.000 0.424 303 E N 2.708 122.822 120.200 -0.143 0.000 2.235 303 E HA 0.837 5.187 4.350 0.000 0.000 0.265 303 E C -0.851 175.597 176.600 -0.254 0.000 0.940 303 E CA -0.613 55.410 56.400 -0.629 0.000 0.819 303 E CB 2.620 31.477 29.700 -1.405 0.000 1.206 303 E HN 0.508 nan 8.360 nan 0.000 0.409 304 T N -0.326 114.001 114.554 -0.379 0.000 2.739 304 T HA 0.687 5.037 4.350 0.000 0.000 0.303 304 T C -2.026 172.468 174.700 -0.344 0.000 1.389 304 T CA -0.142 61.751 62.100 -0.345 0.000 1.001 304 T CB 1.614 70.132 68.868 -0.582 0.000 1.436 304 T HN 0.839 nan 8.240 nan 0.000 0.500 305 A N 2.042 124.684 122.820 -0.297 0.000 2.488 305 A HA 0.780 5.101 4.320 0.000 0.000 0.295 305 A C -1.298 176.167 177.584 -0.198 0.000 1.045 305 A CA -0.748 51.095 52.037 -0.323 0.000 0.703 305 A CB 1.179 19.875 19.000 -0.507 0.000 1.271 305 A HN 0.793 nan 8.150 nan 0.000 0.400 306 N N 0.530 119.123 118.700 -0.177 0.000 2.272 306 N HA 0.640 5.380 4.740 0.000 0.000 0.305 306 N C -0.090 175.393 175.510 -0.045 0.000 1.103 306 N CA -0.389 52.597 53.050 -0.106 0.000 0.791 306 N CB 1.977 40.387 38.487 -0.129 0.000 1.356 306 N HN 0.962 nan 8.380 nan 0.000 0.486 307 A N 0.890 123.708 122.820 -0.003 0.000 2.546 307 A HA -0.013 4.307 4.320 0.000 0.000 0.243 307 A C 1.241 178.800 177.584 -0.040 0.000 1.063 307 A CA -0.003 52.051 52.037 0.028 0.000 0.757 307 A CB -0.123 18.893 19.000 0.026 0.000 0.991 307 A HN 0.944 nan 8.150 nan 0.000 0.503 308 E N 1.909 122.102 120.200 -0.012 0.000 2.401 308 E HA -0.214 4.137 4.350 0.000 0.000 0.199 308 E C 0.245 176.760 176.600 -0.141 0.000 1.023 308 E CA 1.215 57.592 56.400 -0.039 0.000 0.859 308 E CB -0.105 29.605 29.700 0.016 0.000 0.780 308 E HN 0.778 nan 8.360 nan 0.000 0.523 309 D N 0.662 120.945 120.400 -0.194 0.000 2.339 309 D HA -0.096 4.544 4.640 0.000 0.000 0.217 309 D C 0.503 176.436 176.300 -0.611 0.000 1.050 309 D CA -0.161 53.590 54.000 -0.416 0.000 0.856 309 D CB -0.433 40.277 40.800 -0.150 0.000 0.922 309 D HN -0.039 nan 8.370 nan 0.000 0.518 310 N N 1.191 119.666 118.700 -0.376 0.000 3.254 310 N HA -0.049 4.691 4.740 0.000 0.000 0.308 310 N C 0.732 176.101 175.510 -0.235 0.000 1.281 310 N CA -0.078 52.816 53.050 -0.259 0.000 1.212 310 N CB -0.390 38.019 38.487 -0.130 0.000 1.478 310 N HN 0.188 nan 8.380 nan 0.000 0.548 311 H N 0.289 119.353 119.070 -0.009 0.000 2.319 311 H HA -0.111 4.445 4.556 0.000 0.000 0.297 311 H C -0.838 174.480 175.328 -0.016 0.000 1.097 311 H CA 1.338 57.378 56.048 -0.012 0.000 1.285 311 H CB -1.379 28.379 29.762 -0.007 0.000 1.368 311 H HN 0.461 nan 8.280 nan 0.000 0.495 312 P HA -0.174 nan 4.420 nan 0.000 0.214 312 P C 1.780 179.086 177.300 0.009 0.000 1.169 312 P CA 1.372 64.497 63.100 0.041 0.000 0.908 312 P CB -0.011 31.706 31.700 0.029 0.000 0.791 313 M N -1.807 117.780 119.600 -0.021 0.000 2.175 313 M HA -0.038 4.442 4.480 0.000 0.000 0.264 313 M C 2.238 178.501 176.300 -0.062 0.000 1.063 313 M CA 1.146 56.416 55.300 -0.051 0.000 1.119 313 M CB -1.590 30.962 32.600 -0.079 0.000 1.377 313 M HN -0.056 nan 8.290 nan 0.000 0.415 314 I N 0.009 120.551 120.570 -0.047 0.000 2.163 314 I HA -0.303 3.867 4.170 0.000 0.000 0.243 314 I C 2.443 178.559 176.117 -0.000 0.000 1.085 314 I CA 1.321 62.601 61.300 -0.033 0.000 1.347 314 I CB -0.577 37.426 38.000 0.005 0.000 1.044 314 I HN 0.228 nan 8.210 nan 0.000 0.408 315 A N 0.306 123.139 122.820 0.022 0.000 1.908 315 A HA -0.160 4.160 4.320 0.000 0.000 0.218 315 A C 2.410 180.004 177.584 0.017 0.000 1.181 315 A CA 1.784 53.835 52.037 0.024 0.000 0.627 315 A CB -0.932 18.085 19.000 0.029 0.000 0.818 315 A HN 0.263 nan 8.150 nan 0.000 0.445 316 V N 0.843 120.761 119.914 0.006 0.000 2.343 316 V HA -0.242 3.878 4.120 0.000 0.000 0.247 316 V C 2.312 178.424 176.094 0.030 0.000 1.051 316 V CA 2.094 64.400 62.300 0.010 0.000 1.036 316 V CB -0.916 30.903 31.823 -0.007 0.000 0.654 316 V HN 0.549 nan 8.190 nan 0.000 0.451 317 N N 0.478 119.175 118.700 -0.006 0.000 2.142 317 N HA -0.086 4.654 4.740 0.000 0.000 0.186 317 N C 1.934 177.555 175.510 0.186 0.000 1.023 317 N CA 1.639 54.704 53.050 0.024 0.000 0.852 317 N CB -0.503 37.837 38.487 -0.246 0.000 0.998 317 N HN 0.469 nan 8.380 nan 0.000 0.424 318 A N 1.243 124.120 122.820 0.095 0.000 1.865 318 A HA -0.051 4.269 4.320 0.000 0.000 0.217 318 A C 2.354 179.972 177.584 0.056 0.000 1.191 318 A CA 2.165 54.249 52.037 0.080 0.000 0.623 318 A CB -1.052 17.970 19.000 0.037 0.000 0.826 318 A HN 0.311 nan 8.150 nan 0.000 0.444 319 A N -1.192 121.658 122.820 0.050 0.000 2.032 319 A HA -0.066 4.254 4.320 0.000 0.000 0.221 319 A C 1.784 179.415 177.584 0.079 0.000 1.165 319 A CA 1.794 53.856 52.037 0.041 0.000 0.645 319 A CB -0.416 18.610 19.000 0.043 0.000 0.807 319 A HN 0.422 nan 8.150 nan 0.000 0.453 320 L N -1.776 119.529 121.223 0.136 0.000 2.592 320 L HA 0.301 4.641 4.340 0.000 0.000 0.227 320 L C 1.712 178.706 176.870 0.207 0.000 1.127 320 L CA 1.170 56.126 54.840 0.193 0.000 0.884 320 L CB 0.029 42.233 42.059 0.242 0.000 1.065 320 L HN 0.605 nan 8.230 nan 0.000 0.457 321 G N -1.857 106.989 108.800 0.077 0.000 2.179 321 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 321 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 321 G C 0.354 175.238 174.900 -0.026 0.000 0.990 321 G CA -0.516 44.571 45.100 -0.023 0.000 0.646 321 G HN 0.133 nan 8.290 nan 0.000 0.517 322 F N 2.078 122.035 119.950 0.012 0.000 2.572 322 F HA 0.449 4.976 4.527 0.000 0.000 0.370 322 F C 1.059 176.855 175.800 -0.006 0.000 1.103 322 F CA 0.562 58.558 58.000 -0.006 0.000 1.286 322 F CB 0.589 39.562 39.000 -0.045 0.000 1.105 322 F HN 0.108 nan 8.300 nan 0.000 0.583 323 E N 5.014 125.331 120.200 0.196 0.000 2.199 323 E HA 0.294 4.645 4.350 0.000 0.000 0.265 323 E C -2.526 174.175 176.600 0.168 0.000 0.882 323 E CA -2.385 54.102 56.400 0.146 0.000 0.759 323 E CB 1.522 31.296 29.700 0.124 0.000 1.148 323 E HN 0.203 nan 8.360 nan 0.000 0.412 324 P HA -0.047 nan 4.420 nan 0.000 0.267 324 P C -0.922 176.470 177.300 0.154 0.000 1.209 324 P CA 0.440 63.589 63.100 0.081 0.000 0.763 324 P CB 0.320 32.039 31.700 0.032 0.000 0.816 325 Y N 3.285 123.616 120.300 0.050 0.000 2.576 325 Y HA 0.101 4.651 4.550 0.000 0.000 0.282 325 Y C 0.313 176.285 175.900 0.120 0.000 1.139 325 Y CA 0.710 58.882 58.100 0.120 0.000 1.265 325 Y CB 0.637 39.261 38.460 0.274 0.000 1.376 325 Y HN 0.356 nan 8.280 nan 0.000 0.511 326 D N -0.918 119.640 120.400 0.262 0.000 2.652 326 D HA 0.313 4.953 4.640 0.000 0.000 0.285 326 D C -1.397 174.986 176.300 0.139 0.000 1.173 326 D CA -0.951 53.170 54.000 0.201 0.000 0.981 326 D CB 1.339 42.357 40.800 0.364 0.000 1.440 326 D HN 0.027 nan 8.370 nan 0.000 0.485 327 R N -0.470 120.129 120.500 0.166 0.000 2.562 327 R HA 0.488 4.828 4.340 0.000 0.000 0.298 327 R C -1.369 175.108 176.300 0.295 0.000 0.961 327 R CA -0.813 55.363 56.100 0.127 0.000 0.881 327 R CB 0.987 31.344 30.300 0.096 0.000 1.159 327 R HN 0.424 nan 8.270 nan 0.000 0.450 328 W N 4.727 125.983 121.300 -0.073 0.000 2.298 328 W HA 0.323 4.983 4.660 0.000 0.000 0.327 328 W C -0.863 175.368 176.519 -0.480 0.000 0.988 328 W CA -0.774 56.442 57.345 -0.215 0.000 1.448 328 W CB 1.258 30.587 29.460 -0.219 0.000 1.243 328 W HN 0.162 nan 8.180 nan 0.000 0.388 329 V N 4.995 124.832 119.914 -0.128 0.000 2.427 329 V HA 0.372 4.492 4.120 0.000 0.000 0.286 329 V C -0.216 175.782 176.094 -0.160 0.000 1.034 329 V CA -0.917 61.285 62.300 -0.163 0.000 0.893 329 V CB 0.673 32.571 31.823 0.126 0.000 0.982 329 V HN 0.050 nan 8.190 nan 0.000 0.452 330 F N 3.356 123.431 119.950 0.209 0.000 2.411 330 F HA 0.546 5.073 4.527 0.000 0.000 0.355 330 F C -0.126 175.798 175.800 0.207 0.000 1.117 330 F CA -0.408 57.718 58.000 0.211 0.000 1.139 330 F CB 0.659 39.735 39.000 0.127 0.000 1.120 330 F HN 0.422 nan 8.300 nan 0.000 0.493 331 W N 1.096 122.523 121.300 0.213 0.000 2.820 331 W HA 0.690 5.350 4.660 0.000 0.000 0.350 331 W C -0.144 176.480 176.519 0.175 0.000 1.116 331 W CA -0.806 56.631 57.345 0.153 0.000 1.146 331 W CB 1.939 31.448 29.460 0.081 0.000 1.433 331 W HN 0.379 nan 8.180 nan 0.000 0.561 332 T N 0.369 115.172 114.554 0.414 0.000 2.894 332 T HA 0.815 5.165 4.350 0.000 0.000 0.309 332 T C -1.688 173.212 174.700 0.333 0.000 1.208 332 T CA -0.453 61.834 62.100 0.313 0.000 1.016 332 T CB 1.047 70.044 68.868 0.215 0.000 1.192 332 T HN 0.829 nan 8.240 nan 0.000 0.491 333 A N 2.498 125.498 122.820 0.299 0.000 2.574 333 A HA 0.709 5.029 4.320 0.000 0.000 0.297 333 A C -0.906 176.806 177.584 0.213 0.000 1.062 333 A CA -0.771 51.456 52.037 0.316 0.000 0.686 333 A CB 1.305 20.606 19.000 0.502 0.000 1.285 333 A HN 0.818 nan 8.150 nan 0.000 0.403 334 E N 0.866 121.180 120.200 0.189 0.000 2.384 334 E HA 0.323 4.673 4.350 0.000 0.000 0.266 334 E C 1.162 177.802 176.600 0.067 0.000 1.012 334 E CA 0.349 56.816 56.400 0.112 0.000 0.901 334 E CB 1.316 31.077 29.700 0.101 0.000 0.967 334 E HN 0.725 nan 8.360 nan 0.000 0.435 335 A N 3.907 126.730 122.820 0.005 0.000 1.898 335 A HA 0.059 4.379 4.320 0.000 0.000 0.214 335 A C 1.154 178.710 177.584 -0.047 0.000 1.183 335 A CA 1.224 53.224 52.037 -0.062 0.000 0.622 335 A CB -0.198 18.758 19.000 -0.072 0.000 0.824 335 A HN 0.625 nan 8.150 nan 0.000 0.444 336 G N -1.576 107.214 108.800 -0.016 0.000 2.531 336 G HA2 0.451 4.411 3.960 0.000 0.000 0.313 336 G HA3 0.451 4.411 3.960 0.000 0.000 0.313 336 G C -1.193 173.709 174.900 0.003 0.000 1.238 336 G CA -0.495 44.595 45.100 -0.017 0.000 0.994 336 G HN 0.110 nan 8.290 nan 0.000 0.493 337 P HA 0.071 nan 4.420 nan 0.000 0.213 337 P C 0.677 177.963 177.300 -0.023 0.000 1.170 337 P CA 1.273 64.368 63.100 -0.008 0.000 0.893 337 P CB 0.246 31.945 31.700 -0.002 0.000 0.784 338 S N 0.000 115.684 115.700 -0.027 0.000 2.498 338 S HA 0.000 4.470 4.470 0.000 0.000 0.327 338 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 338 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 338 S HN 0.000 nan 8.310 nan 0.000 0.517