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 2hjr_1_A DATA FIRST_RESID 13 DATA SEQUENCE MRKKISIIGA GQIGSTIALL LGQKDLGDVY MFDIIEGVPQ GKALDLNHCM DATA SEQUENCE ALIGSPAKIF GENNYEYLQN SDVVIITAGV PRKPNMTRSD LLTVNAKIVG DATA SEQUENCE SVAENVGKYC PNAFVICITN PLDAMVYYFK EKSGIPANKV CGMSGVLDSA DATA SEQUENCE RFRCNLSRAL GVKPSDVSAI VVGGHGDEMI PLTSSVTIGG ILLSDFVEQG DATA SEQUENCE KITHSQINEI IKKTAFGGGE IVELLKTGSA FYAPAASAVA MAQAYLKDSK DATA SEQUENCE SVLVCSTYLT GQYNVNNLFV GVPVVIGKNG IEDVVIVNLS DDEKSLFSKS DATA SEQUENCE VESIQNLVQD LKS 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.333 176.300 0.054 0.000 1.140 13 M CA 0.000 55.327 55.300 0.046 0.000 0.988 13 M CB 0.000 32.627 32.600 0.045 0.000 1.302 14 R N 2.892 123.432 120.500 0.068 0.000 2.698 14 R HA 0.250 4.603 4.340 0.022 0.000 0.266 14 R C -0.127 176.230 176.300 0.095 0.000 1.026 14 R CA -0.280 55.869 56.100 0.081 0.000 1.102 14 R CB 0.473 30.832 30.300 0.099 0.000 0.978 14 R HN 0.433 nan 8.270 nan 0.000 0.436 15 K N 2.522 122.980 120.400 0.097 0.000 2.380 15 K HA -0.016 4.317 4.320 0.022 0.000 0.267 15 K C 0.069 176.760 176.600 0.152 0.000 0.990 15 K CA 0.344 56.701 56.287 0.116 0.000 0.946 15 K CB 0.418 32.987 32.500 0.114 0.000 0.937 15 K HN 0.469 nan 8.250 nan 0.000 0.491 16 K N 2.403 122.898 120.400 0.159 0.000 2.502 16 K HA 0.345 4.678 4.320 0.022 0.000 0.254 16 K C -1.216 175.501 176.600 0.195 0.000 0.947 16 K CA -0.534 55.868 56.287 0.192 0.000 0.834 16 K CB 0.645 33.211 32.500 0.110 0.000 1.112 16 K HN 0.345 nan 8.250 nan 0.000 0.427 17 I N 2.676 123.397 120.570 0.251 0.000 2.362 17 I HA 0.241 4.424 4.170 0.022 0.000 0.289 17 I C -0.400 175.894 176.117 0.294 0.000 0.994 17 I CA -0.275 61.161 61.300 0.227 0.000 1.158 17 I CB 2.105 40.219 38.000 0.190 0.000 1.315 17 I HN 0.458 nan 8.210 nan 0.000 0.451 18 S N 6.481 122.337 115.700 0.260 0.000 2.489 18 S HA 0.678 5.161 4.470 0.022 0.000 0.291 18 S C -0.256 174.511 174.600 0.278 0.000 1.151 18 S CA -0.451 57.968 58.200 0.366 0.000 1.082 18 S CB 0.811 64.204 63.200 0.321 0.000 1.019 18 S HN 0.340 nan 8.310 nan 0.000 0.492 19 I N 3.608 124.383 120.570 0.342 0.000 2.410 19 I HA 0.412 4.595 4.170 0.022 0.000 0.286 19 I C -0.803 175.505 176.117 0.318 0.000 1.009 19 I CA -0.375 61.065 61.300 0.234 0.000 1.111 19 I CB 1.278 39.372 38.000 0.157 0.000 1.262 19 I HN 0.449 nan 8.210 nan 0.000 0.443 20 I N 5.939 126.646 120.570 0.228 0.000 2.312 20 I HA 0.561 4.744 4.170 0.022 0.000 0.290 20 I C 0.517 176.740 176.117 0.176 0.000 1.008 20 I CA -0.222 61.235 61.300 0.260 0.000 1.226 20 I CB 1.224 39.346 38.000 0.203 0.000 1.371 20 I HN 0.829 nan 8.210 nan 0.000 0.468 21 G N 4.702 113.612 108.800 0.182 0.000 3.383 21 G HA2 0.092 4.066 3.960 0.022 0.000 0.685 21 G HA3 0.092 4.066 3.960 0.022 0.000 0.685 21 G C -0.282 174.660 174.900 0.069 0.000 1.104 21 G CA -0.327 44.837 45.100 0.105 0.000 0.957 21 G HN 0.944 nan 8.290 nan 0.000 0.461 22 A N 1.836 124.680 122.820 0.040 0.000 2.965 22 A HA 0.799 5.132 4.320 0.022 0.000 0.304 22 A C 1.366 178.927 177.584 -0.039 0.000 1.214 22 A CA 1.075 53.112 52.037 0.001 0.000 0.977 22 A CB -0.116 18.875 19.000 -0.015 0.000 1.127 22 A HN 1.993 nan 8.150 nan 0.000 0.572 23 G N -1.242 107.529 108.800 -0.047 0.000 2.714 23 G HA2 0.290 4.263 3.960 0.022 0.000 0.197 23 G HA3 0.290 4.263 3.960 0.022 0.000 0.197 23 G C 0.777 175.581 174.900 -0.160 0.000 1.449 23 G CA -0.027 45.014 45.100 -0.099 0.000 1.065 23 G HN 0.218 nan 8.290 nan 0.000 0.575 24 Q N -0.752 118.890 119.800 -0.263 0.000 2.045 24 Q HA -0.127 4.227 4.340 0.022 0.000 0.206 24 Q C 2.696 178.533 176.000 -0.272 0.000 0.991 24 Q CA 1.484 56.981 55.803 -0.509 0.000 0.851 24 Q CB -0.434 27.837 28.738 -0.779 0.000 0.911 24 Q HN 0.592 nan 8.270 nan 0.000 0.418 25 I N 0.043 120.561 120.570 -0.086 0.000 2.163 25 I HA -0.174 4.010 4.170 0.022 0.000 0.240 25 I C 2.467 178.592 176.117 0.014 0.000 1.081 25 I CA 1.059 62.376 61.300 0.027 0.000 1.353 25 I CB -0.978 37.047 38.000 0.042 0.000 1.054 25 I HN 0.238 nan 8.210 nan 0.000 0.407 26 G N 1.162 109.959 108.800 -0.005 0.000 2.599 26 G HA2 -0.376 3.598 3.960 0.022 0.000 0.219 26 G HA3 -0.376 3.598 3.960 0.022 0.000 0.219 26 G C 1.763 176.667 174.900 0.006 0.000 1.193 26 G CA 1.648 46.754 45.100 0.010 0.000 0.778 26 G HN 0.521 nan 8.290 nan 0.000 0.589 27 S N -0.675 115.009 115.700 -0.026 0.000 2.461 27 S HA -0.010 4.474 4.470 0.022 0.000 0.228 27 S C 2.168 176.774 174.600 0.011 0.000 1.005 27 S CA 1.729 59.915 58.200 -0.024 0.000 0.942 27 S CB -0.365 62.801 63.200 -0.056 0.000 0.776 27 S HN 0.297 nan 8.310 nan 0.000 0.514 28 T N 2.976 117.552 114.554 0.036 0.000 2.812 28 T HA 0.176 4.539 4.350 0.022 0.000 0.264 28 T C 1.686 176.443 174.700 0.094 0.000 1.042 28 T CA 1.224 63.387 62.100 0.105 0.000 1.140 28 T CB -0.419 68.550 68.868 0.168 0.000 0.870 28 T HN 0.387 nan 8.240 nan 0.000 0.445 29 I N 1.535 122.149 120.570 0.073 0.000 2.208 29 I HA -0.202 3.981 4.170 0.022 0.000 0.245 29 I C 2.967 179.121 176.117 0.061 0.000 1.097 29 I CA 1.111 62.452 61.300 0.069 0.000 1.363 29 I CB -0.543 37.494 38.000 0.061 0.000 1.051 29 I HN 0.206 nan 8.210 nan 0.000 0.413 30 A N 0.978 123.826 122.820 0.046 0.000 1.883 30 A HA -0.244 4.090 4.320 0.022 0.000 0.217 30 A C 2.282 179.879 177.584 0.022 0.000 1.186 30 A CA 1.759 53.813 52.037 0.028 0.000 0.624 30 A CB -0.876 18.123 19.000 -0.001 0.000 0.822 30 A HN 0.407 nan 8.150 nan 0.000 0.444 31 L N -0.005 121.237 121.223 0.031 0.000 1.990 31 L HA -0.183 4.170 4.340 0.022 0.000 0.213 31 L C 2.322 179.218 176.870 0.043 0.000 1.072 31 L CA 2.068 56.929 54.840 0.036 0.000 0.755 31 L CB -0.512 41.586 42.059 0.065 0.000 0.889 31 L HN 0.421 nan 8.230 nan 0.000 0.432 32 L N -1.190 120.069 121.223 0.061 0.000 2.046 32 L HA -0.223 4.131 4.340 0.022 0.000 0.208 32 L C 2.600 179.501 176.870 0.053 0.000 1.077 32 L CA 1.309 56.185 54.840 0.060 0.000 0.747 32 L CB -0.705 41.398 42.059 0.073 0.000 0.896 32 L HN 0.344 nan 8.230 nan 0.000 0.432 33 L N -0.203 121.053 121.223 0.056 0.000 2.083 33 L HA -0.137 4.216 4.340 0.022 0.000 0.209 33 L C 2.656 179.553 176.870 0.045 0.000 1.083 33 L CA 1.419 56.294 54.840 0.059 0.000 0.752 33 L CB -1.051 41.051 42.059 0.073 0.000 0.899 33 L HN 0.313 nan 8.230 nan 0.000 0.433 34 G N -1.229 107.589 108.800 0.030 0.000 2.403 34 G HA2 -0.189 3.784 3.960 0.022 0.000 0.216 34 G HA3 -0.189 3.784 3.960 0.022 0.000 0.216 34 G C 1.487 176.395 174.900 0.014 0.000 1.154 34 G CA 0.106 45.213 45.100 0.012 0.000 0.784 34 G HN 0.346 nan 8.290 nan 0.000 0.538 35 Q N 0.139 119.951 119.800 0.019 0.000 2.152 35 Q HA -0.089 4.265 4.340 0.022 0.000 0.206 35 Q C 2.068 178.081 176.000 0.022 0.000 0.985 35 Q CA 1.270 57.085 55.803 0.019 0.000 0.863 35 Q CB -0.100 28.652 28.738 0.024 0.000 0.904 35 Q HN 0.387 nan 8.270 nan 0.000 0.422 36 K N 0.483 120.900 120.400 0.029 0.000 2.404 36 K HA -0.021 4.312 4.320 0.022 0.000 0.194 36 K C -0.247 176.372 176.600 0.032 0.000 1.023 36 K CA 0.135 56.440 56.287 0.030 0.000 1.094 36 K CB 0.323 32.845 32.500 0.037 0.000 0.841 36 K HN 0.064 nan 8.250 nan 0.000 0.523 37 D N 1.094 121.513 120.400 0.031 0.000 2.704 37 D HA -0.179 4.474 4.640 0.022 0.000 0.232 37 D C 0.336 176.664 176.300 0.046 0.000 1.183 37 D CA 0.121 54.142 54.000 0.035 0.000 0.647 37 D CB -0.590 40.227 40.800 0.028 0.000 1.013 37 D HN 0.026 nan 8.370 nan 0.000 0.415 38 L N -0.467 120.790 121.223 0.056 0.000 2.395 38 L HA 0.382 4.735 4.340 0.022 0.000 0.218 38 L C 1.737 178.658 176.870 0.086 0.000 1.130 38 L CA 1.794 56.675 54.840 0.069 0.000 0.826 38 L CB -0.570 41.535 42.059 0.078 0.000 0.941 38 L HN 0.546 nan 8.230 nan 0.000 0.451 39 G N -2.149 106.706 108.800 0.091 0.000 2.324 39 G HA2 0.112 4.085 3.960 0.022 0.000 0.293 39 G HA3 0.112 4.085 3.960 0.022 0.000 0.293 39 G C -1.730 173.246 174.900 0.128 0.000 1.297 39 G CA -0.846 44.324 45.100 0.117 0.000 0.853 39 G HN -0.127 nan 8.290 nan 0.000 0.535 40 D N -0.208 120.302 120.400 0.183 0.000 2.264 40 D HA 0.486 5.140 4.640 0.022 0.000 0.249 40 D C -0.110 176.363 176.300 0.289 0.000 1.070 40 D CA 0.056 54.188 54.000 0.220 0.000 0.912 40 D CB 2.207 43.212 40.800 0.342 0.000 1.193 40 D HN 0.242 nan 8.370 nan 0.000 0.427 41 V N 2.403 122.426 119.914 0.182 0.000 2.448 41 V HA 0.239 4.372 4.120 0.022 0.000 0.295 41 V C -0.889 175.291 176.094 0.143 0.000 1.025 41 V CA -0.798 61.618 62.300 0.194 0.000 0.859 41 V CB 0.883 32.750 31.823 0.074 0.000 0.988 41 V HN 0.402 nan 8.190 nan 0.000 0.431 42 Y N 4.522 124.919 120.300 0.162 0.000 2.356 42 Y HA 0.579 5.151 4.550 0.036 0.000 0.334 42 Y C 0.401 176.264 175.900 -0.061 0.000 0.958 42 Y CA -0.563 57.561 58.100 0.040 0.000 1.196 42 Y CB 1.546 40.066 38.460 0.100 0.000 1.137 42 Y HN 0.484 nan 8.280 nan 0.000 0.485 43 M N 4.568 124.082 119.600 -0.142 0.000 2.233 43 M HA 0.428 4.921 4.480 0.022 0.000 0.355 43 M C -1.374 174.697 176.300 -0.381 0.000 1.191 43 M CA -0.122 55.112 55.300 -0.110 0.000 1.101 43 M CB 0.933 33.479 32.600 -0.090 0.000 1.592 43 M HN 0.466 nan 8.290 nan 0.000 0.461 44 F N 0.733 120.692 119.950 0.015 0.000 2.551 44 F HA 0.546 5.089 4.527 0.026 0.000 0.316 44 F C -0.056 175.731 175.800 -0.021 0.000 1.089 44 F CA -0.712 57.251 58.000 -0.062 0.000 0.915 44 F CB 1.671 40.611 39.000 -0.101 0.000 1.186 44 F HN 0.483 nan 8.300 nan 0.000 0.456 45 D N 1.651 122.115 120.400 0.105 0.000 2.599 45 D HA 0.329 4.983 4.640 0.022 0.000 0.252 45 D C 0.320 176.667 176.300 0.079 0.000 1.232 45 D CA -0.404 53.654 54.000 0.097 0.000 0.819 45 D CB 2.440 43.263 40.800 0.037 0.000 1.401 45 D HN 0.599 nan 8.370 nan 0.000 0.429 46 I N -0.816 119.815 120.570 0.102 0.000 3.226 46 I HA 0.259 4.442 4.170 0.022 0.000 0.277 46 I C 0.704 176.850 176.117 0.047 0.000 1.243 46 I CA 0.161 61.515 61.300 0.090 0.000 1.459 46 I CB 0.065 38.134 38.000 0.114 0.000 1.093 46 I HN 0.127 nan 8.210 nan 0.000 0.453 47 I N 3.327 123.915 120.570 0.030 0.000 2.436 47 I HA 0.100 4.283 4.170 0.022 0.000 0.289 47 I C 0.263 176.377 176.117 -0.005 0.000 1.083 47 I CA 0.060 61.366 61.300 0.010 0.000 1.372 47 I CB 0.205 38.205 38.000 0.001 0.000 1.408 47 I HN 0.197 nan 8.210 nan 0.000 0.516 48 E N 5.040 125.236 120.200 -0.006 0.000 2.376 48 E HA 0.191 4.554 4.350 0.022 0.000 0.266 48 E C 1.065 177.649 176.600 -0.028 0.000 1.009 48 E CA 0.712 57.100 56.400 -0.019 0.000 0.902 48 E CB 0.795 30.488 29.700 -0.011 0.000 0.972 48 E HN 0.966 nan 8.360 nan 0.000 0.439 49 G N 1.856 110.631 108.800 -0.043 0.000 2.317 49 G HA2 -0.336 3.637 3.960 0.022 0.000 0.227 49 G HA3 -0.336 3.637 3.960 0.022 0.000 0.227 49 G C 1.068 175.933 174.900 -0.057 0.000 1.042 49 G CA 0.173 45.245 45.100 -0.048 0.000 0.623 49 G HN 0.430 nan 8.290 nan 0.000 0.509 50 V N 2.560 122.443 119.914 -0.052 0.000 2.261 50 V HA -0.106 4.028 4.120 0.022 0.000 0.246 50 V C 0.711 176.759 176.094 -0.077 0.000 1.047 50 V CA 3.005 65.270 62.300 -0.057 0.000 1.015 50 V CB -1.168 30.628 31.823 -0.044 0.000 0.642 50 V HN 0.430 nan 8.190 nan 0.000 0.446 51 P HA -0.149 nan 4.420 nan 0.000 0.217 51 P C 1.583 178.796 177.300 -0.144 0.000 1.150 51 P CA 1.265 64.292 63.100 -0.121 0.000 0.832 51 P CB -0.019 31.587 31.700 -0.156 0.000 0.787 52 Q N -0.743 118.977 119.800 -0.132 0.000 2.083 52 Q HA -0.006 4.348 4.340 0.022 0.000 0.198 52 Q C 2.437 178.358 176.000 -0.131 0.000 0.969 52 Q CA 1.852 57.574 55.803 -0.136 0.000 0.838 52 Q CB -1.542 27.130 28.738 -0.109 0.000 0.900 52 Q HN 0.231 nan 8.270 nan 0.000 0.436 53 G N 0.780 109.517 108.800 -0.105 0.000 2.418 53 G HA2 -0.261 3.713 3.960 0.022 0.000 0.217 53 G HA3 -0.261 3.713 3.960 0.022 0.000 0.217 53 G C 1.268 176.097 174.900 -0.119 0.000 1.158 53 G CA 0.677 45.719 45.100 -0.096 0.000 0.771 53 G HN 0.215 nan 8.290 nan 0.000 0.545 54 K N 0.444 120.774 120.400 -0.117 0.000 2.148 54 K HA 0.122 4.455 4.320 0.022 0.000 0.204 54 K C 2.919 179.419 176.600 -0.166 0.000 1.050 54 K CA 0.772 56.986 56.287 -0.122 0.000 0.942 54 K CB -0.138 32.301 32.500 -0.101 0.000 0.724 54 K HN 0.268 nan 8.250 nan 0.000 0.446 55 A N 1.499 124.203 122.820 -0.193 0.000 1.877 55 A HA -0.152 4.182 4.320 0.022 0.000 0.216 55 A C 2.096 179.491 177.584 -0.314 0.000 1.186 55 A CA 1.270 53.156 52.037 -0.252 0.000 0.620 55 A CB -0.697 18.142 19.000 -0.267 0.000 0.822 55 A HN 0.151 nan 8.150 nan 0.000 0.443 56 L N -0.527 120.505 121.223 -0.318 0.000 2.012 56 L HA -0.228 4.126 4.340 0.022 0.000 0.210 56 L C 2.475 178.885 176.870 -0.767 0.000 1.073 56 L CA 1.851 56.401 54.840 -0.483 0.000 0.748 56 L CB -0.702 41.161 42.059 -0.327 0.000 0.891 56 L HN 0.433 nan 8.230 nan 0.000 0.431 57 D N 0.300 120.445 120.400 -0.426 0.000 2.117 57 D HA -0.167 4.486 4.640 0.022 0.000 0.197 57 D C 2.290 178.453 176.300 -0.227 0.000 0.987 57 D CA 1.276 55.109 54.000 -0.279 0.000 0.829 57 D CB -0.011 40.722 40.800 -0.112 0.000 0.961 57 D HN 0.189 nan 8.370 nan 0.000 0.460 58 L N 0.172 121.267 121.223 -0.212 0.000 2.093 58 L HA -0.123 4.230 4.340 0.022 0.000 0.208 58 L C 2.257 179.028 176.870 -0.165 0.000 1.085 58 L CA 0.784 55.533 54.840 -0.152 0.000 0.755 58 L CB -0.463 41.512 42.059 -0.141 0.000 0.904 58 L HN 0.093 nan 8.230 nan 0.000 0.435 59 N N -0.304 118.243 118.700 -0.254 0.000 2.120 59 N HA -0.198 4.555 4.740 0.022 0.000 0.188 59 N C 1.727 177.194 175.510 -0.072 0.000 1.024 59 N CA 1.477 54.402 53.050 -0.208 0.000 0.852 59 N CB -0.468 37.856 38.487 -0.272 0.000 1.003 59 N HN 0.550 nan 8.380 nan 0.000 0.424 60 H N -0.622 118.399 119.070 -0.082 0.000 2.387 60 H HA -0.072 4.498 4.556 0.023 0.000 0.299 60 H C 2.366 177.666 175.328 -0.046 0.000 1.099 60 H CA 0.988 57.001 56.048 -0.058 0.000 1.315 60 H CB -0.060 29.673 29.762 -0.049 0.000 1.380 60 H HN 0.257 nan 8.280 nan 0.000 0.513 61 C N 0.810 120.146 119.300 0.059 0.000 2.453 61 C HA -0.153 4.320 4.460 0.022 0.000 0.277 61 C C 2.670 177.664 174.990 0.008 0.000 1.262 61 C CA 0.618 59.652 59.018 0.026 0.000 1.718 61 C CB -0.805 26.939 27.740 0.006 0.000 2.031 61 C HN 0.490 nan 8.230 nan 0.000 0.480 62 M N 1.434 121.025 119.600 -0.016 0.000 2.082 62 M HA -0.142 4.351 4.480 0.022 0.000 0.258 62 M C 2.452 178.746 176.300 -0.009 0.000 1.069 62 M CA 2.234 57.521 55.300 -0.022 0.000 1.102 62 M CB -1.970 30.600 32.600 -0.051 0.000 1.336 62 M HN 0.556 nan 8.290 nan 0.000 0.404 63 A N -0.200 122.619 122.820 -0.000 0.000 1.940 63 A HA -0.163 4.171 4.320 0.022 0.000 0.219 63 A C 2.265 179.851 177.584 0.004 0.000 1.176 63 A CA 1.531 53.570 52.037 0.004 0.000 0.631 63 A CB -0.841 18.170 19.000 0.018 0.000 0.814 63 A HN 0.427 nan 8.150 nan 0.000 0.446 64 L N 0.315 121.543 121.223 0.009 0.000 2.072 64 L HA 0.004 4.357 4.340 0.022 0.000 0.205 64 L C 2.141 179.012 176.870 0.003 0.000 1.079 64 L CA 1.981 56.824 54.840 0.005 0.000 0.752 64 L CB -0.415 41.650 42.059 0.009 0.000 0.906 64 L HN 0.591 nan 8.230 nan 0.000 0.436 65 I N -3.833 116.739 120.570 0.004 0.000 3.564 65 I HA 0.337 4.520 4.170 0.022 0.000 0.294 65 I C 1.371 177.489 176.117 0.002 0.000 1.289 65 I CA 0.613 61.915 61.300 0.003 0.000 1.325 65 I CB -0.703 37.300 38.000 0.005 0.000 1.039 65 I HN 0.332 nan 8.210 nan 0.000 0.474 66 G N 1.644 110.444 108.800 0.000 0.000 2.137 66 G HA2 -0.281 3.692 3.960 0.022 0.000 0.237 66 G HA3 -0.281 3.692 3.960 0.022 0.000 0.237 66 G C 0.242 175.143 174.900 0.001 0.000 1.002 66 G CA 0.354 45.454 45.100 0.000 0.000 0.702 66 G HN 0.604 nan 8.290 nan 0.000 0.515 67 S N 0.636 116.335 115.700 -0.002 0.000 2.499 67 S HA 0.643 5.127 4.470 0.022 0.000 0.279 67 S C -0.294 174.301 174.600 -0.007 0.000 1.219 67 S CA -0.721 57.478 58.200 -0.002 0.000 1.062 67 S CB 1.472 64.670 63.200 -0.003 0.000 0.978 67 S HN 0.156 nan 8.310 nan 0.000 0.489 68 P HA 0.198 nan 4.420 nan 0.000 0.249 68 P C 0.084 177.380 177.300 -0.008 0.000 1.229 68 P CA 0.001 63.100 63.100 -0.002 0.000 0.788 68 P CB -0.227 31.479 31.700 0.011 0.000 1.072 69 A N 1.127 123.940 122.820 -0.011 0.000 2.511 69 A HA 0.154 4.488 4.320 0.022 0.000 0.242 69 A C 0.274 177.806 177.584 -0.086 0.000 1.069 69 A CA 0.307 52.332 52.037 -0.019 0.000 0.763 69 A CB -0.135 18.860 19.000 -0.008 0.000 1.001 69 A HN 0.088 nan 8.150 nan 0.000 0.498 70 K N 1.446 121.776 120.400 -0.117 0.000 2.182 70 K HA 0.560 4.893 4.320 0.022 0.000 0.262 70 K C -1.324 174.951 176.600 -0.543 0.000 0.957 70 K CA -0.387 55.686 56.287 -0.357 0.000 0.842 70 K CB 1.645 33.912 32.500 -0.388 0.000 1.099 70 K HN 0.551 nan 8.250 nan 0.000 0.438 71 I N 2.933 123.079 120.570 -0.707 0.000 2.412 71 I HA 0.413 4.596 4.170 0.022 0.000 0.296 71 I C -0.718 174.784 176.117 -1.024 0.000 0.987 71 I CA -0.328 60.589 61.300 -0.638 0.000 1.180 71 I CB 0.733 38.522 38.000 -0.352 0.000 1.340 71 I HN 0.388 nan 8.210 nan 0.000 0.455 72 F N 2.545 122.208 119.950 -0.479 0.000 2.563 72 F HA 0.797 5.340 4.527 0.026 0.000 0.316 72 F C 0.528 176.046 175.800 -0.470 0.000 1.076 72 F CA -0.906 56.768 58.000 -0.543 0.000 0.921 72 F CB 2.238 40.716 39.000 -0.870 0.000 1.209 72 F HN 0.455 nan 8.300 nan 0.000 0.462 73 G N 1.238 109.895 108.800 -0.238 0.000 2.609 73 G HA2 0.672 4.645 3.960 0.022 0.000 0.308 73 G HA3 0.672 4.645 3.960 0.022 0.000 0.308 73 G C -1.627 173.066 174.900 -0.346 0.000 1.369 73 G CA -0.426 44.498 45.100 -0.294 0.000 0.958 73 G HN 0.524 nan 8.290 nan 0.000 0.499 74 E N 0.500 120.408 120.200 -0.486 0.000 2.367 74 E HA 0.352 4.716 4.350 0.022 0.000 0.273 74 E C 0.145 176.589 176.600 -0.261 0.000 0.903 74 E CA -0.836 55.323 56.400 -0.401 0.000 0.764 74 E CB 1.927 31.337 29.700 -0.483 0.000 1.252 74 E HN 0.356 nan 8.360 nan 0.000 0.446 75 N N 0.738 119.359 118.700 -0.132 0.000 2.205 75 N HA 0.021 4.775 4.740 0.022 0.000 0.201 75 N C -0.473 174.975 175.510 -0.103 0.000 1.128 75 N CA 0.003 52.993 53.050 -0.101 0.000 0.867 75 N CB 0.359 38.818 38.487 -0.048 0.000 0.996 75 N HN 0.253 nan 8.380 nan 0.000 0.503 76 N N 0.668 119.371 118.700 0.004 0.000 2.426 76 N HA 0.056 4.810 4.740 0.022 0.000 0.257 76 N C 0.161 175.717 175.510 0.076 0.000 1.002 76 N CA -0.295 52.794 53.050 0.064 0.000 0.942 76 N CB 0.421 39.016 38.487 0.180 0.000 1.112 76 N HN -0.058 nan 8.380 nan 0.000 0.499 77 Y N 1.632 121.927 120.300 -0.009 0.000 2.616 77 Y HA 0.009 4.570 4.550 0.019 0.000 0.296 77 Y C 1.617 177.036 175.900 -0.801 0.000 1.154 77 Y CA 0.521 58.422 58.100 -0.332 0.000 1.325 77 Y CB 0.120 38.377 38.460 -0.339 0.000 1.007 77 Y HN 0.640 nan 8.280 nan 0.000 0.542 78 E N -0.957 118.862 120.200 -0.636 0.000 2.153 78 E HA -0.230 4.133 4.350 0.022 0.000 0.194 78 E C 0.994 177.344 176.600 -0.417 0.000 0.988 78 E CA 1.111 57.050 56.400 -0.768 0.000 0.811 78 E CB -0.294 29.132 29.700 -0.456 0.000 0.746 78 E HN 0.611 nan 8.360 nan 0.000 0.466 79 Y N 0.010 120.260 120.300 -0.083 0.000 2.680 79 Y HA -0.117 4.447 4.550 0.022 0.000 0.303 79 Y C 1.793 177.711 175.900 0.030 0.000 1.166 79 Y CA -0.148 57.967 58.100 0.025 0.000 1.344 79 Y CB 0.143 38.703 38.460 0.167 0.000 1.002 79 Y HN 0.074 nan 8.280 nan 0.000 0.537 80 L N 0.160 121.404 121.223 0.035 0.000 2.201 80 L HA -0.141 4.212 4.340 0.022 0.000 0.212 80 L C 0.902 177.756 176.870 -0.025 0.000 1.105 80 L CA 1.145 55.943 54.840 -0.071 0.000 0.775 80 L CB -0.867 41.097 42.059 -0.157 0.000 0.913 80 L HN 0.218 nan 8.230 nan 0.000 0.440 81 Q N 0.596 120.386 119.800 -0.018 0.000 2.310 81 Q HA -0.101 4.253 4.340 0.022 0.000 0.315 81 Q C 0.504 176.486 176.000 -0.029 0.000 1.081 81 Q CA 0.606 56.413 55.803 0.007 0.000 0.981 81 Q CB 0.063 28.800 28.738 -0.001 0.000 1.184 81 Q HN 0.284 nan 8.270 nan 0.000 0.389 82 N N -0.088 118.613 118.700 0.002 0.000 2.800 82 N HA -0.159 4.594 4.740 0.022 0.000 0.250 82 N C -1.128 174.391 175.510 0.016 0.000 1.078 82 N CA 0.952 54.007 53.050 0.007 0.000 0.804 82 N CB -1.284 37.201 38.487 -0.004 0.000 1.135 82 N HN 0.369 nan 8.380 nan 0.000 0.565 83 S N 0.949 116.659 115.700 0.017 0.000 2.498 83 S HA 0.053 4.536 4.470 0.022 0.000 0.281 83 S C 1.214 175.868 174.600 0.089 0.000 1.265 83 S CA -0.438 57.790 58.200 0.046 0.000 1.071 83 S CB 0.910 64.139 63.200 0.048 0.000 0.894 83 S HN 0.093 nan 8.310 nan 0.000 0.491 84 D N 1.807 122.284 120.400 0.128 0.000 2.149 84 D HA -0.023 4.630 4.640 0.022 0.000 0.201 84 D C 0.289 176.704 176.300 0.191 0.000 0.972 84 D CA 1.179 55.298 54.000 0.198 0.000 0.835 84 D CB 0.293 41.232 40.800 0.232 0.000 0.966 84 D HN 0.253 nan 8.370 nan 0.000 0.476 85 V N 1.138 121.143 119.914 0.152 0.000 2.709 85 V HA 0.312 4.445 4.120 0.022 0.000 0.308 85 V C -0.245 175.887 176.094 0.065 0.000 1.062 85 V CA -0.772 61.590 62.300 0.103 0.000 0.901 85 V CB 2.912 34.835 31.823 0.167 0.000 1.003 85 V HN -0.239 nan 8.190 nan 0.000 0.425 86 V N 5.494 125.399 119.914 -0.016 0.000 2.540 86 V HA 0.564 4.697 4.120 0.022 0.000 0.302 86 V C -0.506 175.530 176.094 -0.097 0.000 1.035 86 V CA -0.421 61.864 62.300 -0.024 0.000 0.873 86 V CB 1.905 33.708 31.823 -0.034 0.000 0.992 86 V HN 0.694 nan 8.190 nan 0.000 0.428 87 I N 5.496 126.044 120.570 -0.037 0.000 2.389 87 I HA 0.462 4.646 4.170 0.022 0.000 0.288 87 I C -0.800 175.280 176.117 -0.061 0.000 0.999 87 I CA -0.481 60.776 61.300 -0.073 0.000 1.129 87 I CB 1.881 39.876 38.000 -0.009 0.000 1.288 87 I HN 0.436 nan 8.210 nan 0.000 0.444 88 I N 5.517 126.003 120.570 -0.140 0.000 2.291 88 I HA 0.134 4.317 4.170 0.022 0.000 0.290 88 I C 1.117 177.203 176.117 -0.053 0.000 1.050 88 I CA 0.215 61.459 61.300 -0.094 0.000 1.245 88 I CB 1.079 38.972 38.000 -0.178 0.000 1.405 88 I HN 0.631 nan 8.210 nan 0.000 0.478 89 T N 2.135 116.690 114.554 0.001 0.000 3.182 89 T HA 0.515 4.878 4.350 0.022 0.000 0.277 89 T C 0.497 175.212 174.700 0.026 0.000 1.013 89 T CA -0.362 61.743 62.100 0.008 0.000 0.900 89 T CB 0.133 69.010 68.868 0.015 0.000 1.098 89 T HN 0.468 nan 8.240 nan 0.000 0.543 90 A N 0.521 123.366 122.820 0.042 0.000 2.409 90 A HA 0.786 5.119 4.320 0.022 0.000 0.262 90 A C 0.876 178.488 177.584 0.046 0.000 1.113 90 A CA 0.217 52.289 52.037 0.058 0.000 0.790 90 A CB -0.392 18.661 19.000 0.089 0.000 1.046 90 A HN 1.403 nan 8.150 nan 0.000 0.496 91 G N -0.065 108.759 108.800 0.039 0.000 2.353 91 G HA2 0.412 4.385 3.960 0.022 0.000 0.308 91 G HA3 0.412 4.385 3.960 0.022 0.000 0.308 91 G C -1.258 173.655 174.900 0.021 0.000 1.418 91 G CA -0.401 44.718 45.100 0.032 0.000 0.966 91 G HN 1.161 nan 8.290 nan 0.000 0.638 92 V N 2.831 122.756 119.914 0.018 0.000 2.461 92 V HA 0.546 4.679 4.120 0.022 0.000 0.275 92 V C -1.299 174.803 176.094 0.012 0.000 1.047 92 V CA -0.808 61.499 62.300 0.011 0.000 0.955 92 V CB 1.284 33.112 31.823 0.009 0.000 0.988 92 V HN 0.707 nan 8.190 nan 0.000 0.471 93 P HA 0.354 nan 4.420 nan 0.000 0.278 93 P C -0.537 176.772 177.300 0.015 0.000 1.266 93 P CA -0.904 62.205 63.100 0.016 0.000 0.807 93 P CB 1.011 32.720 31.700 0.015 0.000 1.094 94 R N 0.697 121.208 120.500 0.020 0.000 2.537 94 R HA 0.173 4.527 4.340 0.022 0.000 0.280 94 R C 0.618 176.930 176.300 0.019 0.000 1.058 94 R CA 0.375 56.486 56.100 0.017 0.000 1.057 94 R CB 0.286 30.597 30.300 0.018 0.000 0.973 94 R HN 0.420 nan 8.270 nan 0.000 0.438 95 K N 3.545 123.953 120.400 0.014 0.000 2.211 95 K HA 0.409 4.743 4.320 0.022 0.000 0.237 95 K C -2.394 174.215 176.600 0.015 0.000 1.002 95 K CA -2.009 54.286 56.287 0.014 0.000 0.885 95 K CB 0.876 33.381 32.500 0.010 0.000 1.136 95 K HN 0.311 nan 8.250 nan 0.000 0.448 96 P HA -0.021 nan 4.420 nan 0.000 0.267 96 P C -0.745 176.561 177.300 0.009 0.000 1.200 96 P CA 0.350 63.458 63.100 0.013 0.000 0.772 96 P CB 0.273 31.980 31.700 0.011 0.000 0.855 97 N N -0.398 118.307 118.700 0.008 0.000 2.869 97 N HA -0.144 4.609 4.740 0.022 0.000 0.249 97 N C -0.738 174.776 175.510 0.006 0.000 1.104 97 N CA 0.974 54.027 53.050 0.005 0.000 0.760 97 N CB -1.475 37.012 38.487 0.000 0.000 1.108 97 N HN 0.505 nan 8.380 nan 0.000 0.555 98 M N -0.045 119.561 119.600 0.010 0.000 2.395 98 M HA 0.264 4.757 4.480 0.022 0.000 0.307 98 M C 0.564 176.870 176.300 0.010 0.000 1.091 98 M CA -0.373 54.931 55.300 0.007 0.000 0.919 98 M CB 2.489 35.092 32.600 0.005 0.000 1.662 98 M HN -0.037 nan 8.290 nan 0.000 0.440 99 T N 0.244 114.801 114.554 0.004 0.000 2.816 99 T HA 0.298 4.661 4.350 0.022 0.000 0.282 99 T C 1.162 175.852 174.700 -0.017 0.000 0.993 99 T CA -0.004 62.095 62.100 -0.003 0.000 0.994 99 T CB 0.897 69.762 68.868 -0.005 0.000 1.025 99 T HN 0.731 nan 8.240 nan 0.000 0.529 100 R N 0.702 121.180 120.500 -0.036 0.000 2.092 100 R HA -0.040 4.313 4.340 0.022 0.000 0.231 100 R C 2.711 178.994 176.300 -0.030 0.000 1.119 100 R CA 1.559 57.636 56.100 -0.037 0.000 0.970 100 R CB -0.271 29.989 30.300 -0.067 0.000 0.864 100 R HN 0.537 nan 8.270 nan 0.000 0.440 101 S N 1.073 116.752 115.700 -0.035 0.000 2.419 101 S HA -0.120 4.363 4.470 0.022 0.000 0.233 101 S C 0.980 175.562 174.600 -0.030 0.000 1.016 101 S CA 1.201 59.380 58.200 -0.035 0.000 0.974 101 S CB -0.178 62.999 63.200 -0.039 0.000 0.786 101 S HN 0.302 nan 8.310 nan 0.000 0.492 102 D N 1.387 121.773 120.400 -0.023 0.000 2.351 102 D HA 0.007 4.660 4.640 0.022 0.000 0.216 102 D C 1.201 177.490 176.300 -0.018 0.000 0.968 102 D CA 0.601 54.590 54.000 -0.019 0.000 0.899 102 D CB -0.163 40.630 40.800 -0.012 0.000 0.907 102 D HN 0.393 nan 8.370 nan 0.000 0.514 103 L N 0.061 121.273 121.223 -0.018 0.000 2.607 103 L HA 0.116 4.469 4.340 0.022 0.000 0.228 103 L C 1.977 178.833 176.870 -0.024 0.000 1.123 103 L CA -0.159 54.672 54.840 -0.014 0.000 0.890 103 L CB 0.069 42.124 42.059 -0.005 0.000 1.103 103 L HN -0.021 nan 8.230 nan 0.000 0.468 104 L N -0.061 121.140 121.223 -0.036 0.000 2.012 104 L HA -0.204 4.149 4.340 0.022 0.000 0.210 104 L C 2.348 179.172 176.870 -0.076 0.000 1.073 104 L CA 2.159 56.964 54.840 -0.058 0.000 0.748 104 L CB -0.425 41.593 42.059 -0.067 0.000 0.891 104 L HN 0.156 nan 8.230 nan 0.000 0.431 105 T N -0.953 113.564 114.554 -0.061 0.000 2.851 105 T HA -0.117 4.246 4.350 0.022 0.000 0.262 105 T C 1.915 176.589 174.700 -0.043 0.000 1.043 105 T CA 1.576 63.638 62.100 -0.063 0.000 1.140 105 T CB -0.539 68.301 68.868 -0.047 0.000 0.872 105 T HN 0.405 nan 8.240 nan 0.000 0.446 106 V N 1.222 121.121 119.914 -0.025 0.000 2.427 106 V HA -0.083 4.050 4.120 0.022 0.000 0.248 106 V C 1.905 178.000 176.094 0.001 0.000 1.051 106 V CA 1.591 63.886 62.300 -0.008 0.000 1.048 106 V CB -0.696 31.125 31.823 -0.003 0.000 0.666 106 V HN 0.265 nan 8.190 nan 0.000 0.456 107 N N 1.054 119.753 118.700 -0.003 0.000 2.395 107 N HA 0.210 4.963 4.740 0.022 0.000 0.175 107 N C 1.927 177.456 175.510 0.031 0.000 1.029 107 N CA 1.448 54.508 53.050 0.017 0.000 0.897 107 N CB -0.205 38.292 38.487 0.017 0.000 0.991 107 N HN 0.601 nan 8.380 nan 0.000 0.441 108 A N 1.402 124.208 122.820 -0.023 0.000 1.908 108 A HA -0.200 4.133 4.320 0.022 0.000 0.218 108 A C 2.198 179.828 177.584 0.077 0.000 1.181 108 A CA 1.678 53.672 52.037 -0.071 0.000 0.627 108 A CB -0.438 18.365 19.000 -0.328 0.000 0.818 108 A HN 0.279 nan 8.150 nan 0.000 0.445 109 K N -0.318 120.106 120.400 0.039 0.000 2.057 109 K HA -0.065 4.268 4.320 0.022 0.000 0.207 109 K C 1.757 178.407 176.600 0.083 0.000 1.049 109 K CA 1.601 57.929 56.287 0.068 0.000 0.931 109 K CB -0.336 32.183 32.500 0.032 0.000 0.714 109 K HN 0.501 nan 8.250 nan 0.000 0.440 110 I N 0.271 120.883 120.570 0.070 0.000 2.179 110 I HA -0.258 3.925 4.170 0.022 0.000 0.242 110 I C 2.110 178.278 176.117 0.085 0.000 1.088 110 I CA 0.900 62.240 61.300 0.068 0.000 1.357 110 I CB -0.155 37.881 38.000 0.060 0.000 1.051 110 I HN -0.007 nan 8.210 nan 0.000 0.409 111 V N 0.918 120.911 119.914 0.132 0.000 2.427 111 V HA -0.153 3.980 4.120 0.022 0.000 0.248 111 V C 2.543 178.703 176.094 0.111 0.000 1.051 111 V CA 2.061 64.464 62.300 0.171 0.000 1.048 111 V CB -1.220 30.745 31.823 0.237 0.000 0.666 111 V HN 0.569 nan 8.190 nan 0.000 0.456 112 G N -1.120 107.770 108.800 0.150 0.000 2.422 112 G HA2 -0.263 3.710 3.960 0.022 0.000 0.218 112 G HA3 -0.263 3.710 3.960 0.022 0.000 0.218 112 G C 1.906 176.735 174.900 -0.119 0.000 1.140 112 G CA 1.210 46.263 45.100 -0.080 0.000 0.775 112 G HN 0.489 nan 8.290 nan 0.000 0.545 113 S N -0.248 115.428 115.700 -0.041 0.000 2.345 113 S HA -0.113 4.370 4.470 0.022 0.000 0.220 113 S C 2.526 177.034 174.600 -0.154 0.000 1.031 113 S CA 1.573 59.724 58.200 -0.081 0.000 0.996 113 S CB -0.384 62.798 63.200 -0.030 0.000 0.882 113 S HN 0.112 nan 8.310 nan 0.000 0.445 114 V N 2.681 122.530 119.914 -0.110 0.000 2.255 114 V HA -0.204 3.930 4.120 0.022 0.000 0.247 114 V C 2.943 178.942 176.094 -0.158 0.000 1.051 114 V CA 1.939 64.159 62.300 -0.134 0.000 1.018 114 V CB -1.601 30.237 31.823 0.026 0.000 0.641 114 V HN 0.644 nan 8.190 nan 0.000 0.445 115 A N -0.382 122.303 122.820 -0.225 0.000 1.896 115 A HA -0.351 3.982 4.320 0.022 0.000 0.220 115 A C 2.170 179.451 177.584 -0.505 0.000 1.206 115 A CA 2.470 54.091 52.037 -0.693 0.000 0.647 115 A CB -0.690 17.768 19.000 -0.902 0.000 0.828 115 A HN 0.660 nan 8.150 nan 0.000 0.455 116 E N -0.600 119.382 120.200 -0.363 0.000 2.085 116 E HA -0.203 4.160 4.350 0.022 0.000 0.194 116 E C 1.950 178.401 176.600 -0.248 0.000 0.994 116 E CA 1.159 57.387 56.400 -0.287 0.000 0.801 116 E CB -0.246 29.321 29.700 -0.222 0.000 0.743 116 E HN 0.585 nan 8.360 nan 0.000 0.453 117 N N 0.439 118.997 118.700 -0.237 0.000 2.084 117 N HA -0.128 4.626 4.740 0.022 0.000 0.190 117 N C 2.007 177.481 175.510 -0.060 0.000 1.030 117 N CA 0.903 53.861 53.050 -0.154 0.000 0.849 117 N CB -0.280 37.953 38.487 -0.423 0.000 1.012 117 N HN 0.008 nan 8.380 nan 0.000 0.423 118 V N 1.001 120.846 119.914 -0.115 0.000 2.343 118 V HA -0.156 3.977 4.120 0.022 0.000 0.247 118 V C 2.476 178.530 176.094 -0.067 0.000 1.051 118 V CA 2.012 64.298 62.300 -0.022 0.000 1.036 118 V CB -1.242 30.659 31.823 0.129 0.000 0.654 118 V HN 0.338 nan 8.190 nan 0.000 0.451 119 G N -0.325 108.366 108.800 -0.181 0.000 2.440 119 G HA2 -0.353 3.621 3.960 0.022 0.000 0.218 119 G HA3 -0.353 3.621 3.960 0.022 0.000 0.218 119 G C 1.640 176.426 174.900 -0.190 0.000 1.154 119 G CA 1.333 46.314 45.100 -0.198 0.000 0.767 119 G HN 0.519 nan 8.290 nan 0.000 0.552 120 K N -0.885 119.363 120.400 -0.252 0.000 2.007 120 K HA -0.026 4.307 4.320 0.022 0.000 0.206 120 K C 2.232 178.589 176.600 -0.405 0.000 1.047 120 K CA 1.138 57.186 56.287 -0.400 0.000 0.937 120 K CB -0.253 31.873 32.500 -0.624 0.000 0.718 120 K HN 0.393 nan 8.250 nan 0.000 0.438 121 Y N -0.344 119.905 120.300 -0.086 0.000 2.347 121 Y HA 0.058 4.617 4.550 0.014 0.000 0.294 121 Y C 1.114 176.981 175.900 -0.056 0.000 1.117 121 Y CA 0.146 58.206 58.100 -0.066 0.000 1.184 121 Y CB 0.347 38.771 38.460 -0.059 0.000 1.047 121 Y HN 0.238 nan 8.280 nan 0.000 0.546 122 C N -0.905 118.442 119.300 0.078 0.000 3.335 122 C HA 0.433 4.907 4.460 0.022 0.000 0.217 122 C C -1.730 173.273 174.990 0.021 0.000 1.330 122 C CA -2.216 56.829 59.018 0.045 0.000 1.470 122 C CB 0.129 27.897 27.740 0.047 0.000 1.806 122 C HN 0.154 nan 8.230 nan 0.000 0.468 123 P HA -0.065 nan 4.420 nan 0.000 0.233 123 P C 0.573 177.881 177.300 0.013 0.000 1.167 123 P CA 1.269 64.360 63.100 -0.015 0.000 0.770 123 P CB 0.045 31.720 31.700 -0.042 0.000 0.837 124 N N -0.408 118.310 118.700 0.032 0.000 2.270 124 N HA 0.218 4.971 4.740 0.022 0.000 0.198 124 N C 0.470 176.030 175.510 0.084 0.000 1.117 124 N CA -0.421 52.664 53.050 0.058 0.000 0.845 124 N CB 0.176 38.699 38.487 0.060 0.000 0.980 124 N HN 0.088 nan 8.380 nan 0.000 0.486 125 A N 0.841 123.700 122.820 0.064 0.000 2.386 125 A HA 0.221 4.554 4.320 0.022 0.000 0.248 125 A C -0.553 177.049 177.584 0.031 0.000 1.082 125 A CA -0.202 51.869 52.037 0.056 0.000 0.789 125 A CB 0.042 19.062 19.000 0.033 0.000 1.025 125 A HN 0.297 nan 8.150 nan 0.000 0.490 126 F N 3.086 122.882 119.950 -0.258 0.000 2.404 126 F HA 0.500 5.032 4.527 0.007 0.000 0.358 126 F C -0.287 175.338 175.800 -0.290 0.000 1.120 126 F CA -0.452 57.294 58.000 -0.424 0.000 1.144 126 F CB 0.821 39.111 39.000 -1.184 0.000 1.133 126 F HN 0.265 nan 8.300 nan 0.000 0.495 127 V N 8.117 127.599 119.914 -0.721 0.000 2.427 127 V HA 0.372 4.505 4.120 0.022 0.000 0.286 127 V C 0.079 175.689 176.094 -0.806 0.000 1.034 127 V CA -0.724 61.200 62.300 -0.626 0.000 0.893 127 V CB 1.552 33.056 31.823 -0.532 0.000 0.982 127 V HN 0.585 nan 8.190 nan 0.000 0.452 128 I N 4.484 124.709 120.570 -0.575 0.000 2.382 128 I HA 0.342 4.525 4.170 0.022 0.000 0.285 128 I C -0.163 175.734 176.117 -0.366 0.000 1.007 128 I CA -0.138 60.902 61.300 -0.433 0.000 1.142 128 I CB 1.411 39.263 38.000 -0.245 0.000 1.289 128 I HN 0.630 nan 8.210 nan 0.000 0.453 129 C N 7.050 126.122 119.300 -0.379 0.000 2.350 129 C HA 0.551 5.024 4.460 0.022 0.000 0.348 129 C C 1.269 176.143 174.990 -0.194 0.000 1.260 129 C CA -0.195 58.628 59.018 -0.325 0.000 1.966 129 C CB 0.130 27.640 27.740 -0.384 0.000 2.380 129 C HN 0.870 nan 8.230 nan 0.000 0.535 130 I N 2.305 122.795 120.570 -0.135 0.000 4.433 130 I HA 0.053 4.237 4.170 0.022 0.000 0.322 130 I C 1.007 177.099 176.117 -0.041 0.000 1.284 130 I CA 0.261 61.512 61.300 -0.083 0.000 1.269 130 I CB -0.145 37.823 38.000 -0.053 0.000 1.219 130 I HN 0.610 nan 8.210 nan 0.000 0.436 131 T N 2.952 117.485 114.554 -0.036 0.000 2.849 131 T HA -0.028 4.335 4.350 0.022 0.000 0.289 131 T C 0.105 174.814 174.700 0.015 0.000 1.010 131 T CA 0.544 62.644 62.100 -0.001 0.000 1.161 131 T CB -0.252 68.622 68.868 0.010 0.000 0.989 131 T HN 0.214 nan 8.240 nan 0.000 0.523 132 N N 3.780 122.500 118.700 0.032 0.000 2.515 132 N HA 0.279 5.032 4.740 0.022 0.000 0.279 132 N C -2.431 173.091 175.510 0.020 0.000 1.164 132 N CA -1.746 51.329 53.050 0.042 0.000 0.982 132 N CB 0.769 39.285 38.487 0.048 0.000 1.170 132 N HN 0.369 nan 8.380 nan 0.000 0.474 133 P HA -0.061 nan 4.420 nan 0.000 0.271 133 P C 0.632 177.952 177.300 0.035 0.000 1.233 133 P CA -0.118 62.991 63.100 0.015 0.000 0.764 133 P CB 0.828 32.520 31.700 -0.013 0.000 0.825 134 L N 4.381 125.653 121.223 0.082 0.000 1.989 134 L HA -0.172 4.181 4.340 0.022 0.000 0.211 134 L C 1.398 178.282 176.870 0.024 0.000 1.071 134 L CA 2.281 57.158 54.840 0.062 0.000 0.749 134 L CB -1.108 41.014 42.059 0.105 0.000 0.890 134 L HN 0.343 nan 8.230 nan 0.000 0.431 135 D N -0.116 120.315 120.400 0.052 0.000 2.178 135 D HA -0.135 4.518 4.640 0.022 0.000 0.201 135 D C 2.056 178.403 176.300 0.078 0.000 0.980 135 D CA 1.353 55.395 54.000 0.070 0.000 0.842 135 D CB 0.294 41.141 40.800 0.079 0.000 0.948 135 D HN 0.501 nan 8.370 nan 0.000 0.472 136 A N 1.091 123.938 122.820 0.045 0.000 1.898 136 A HA -0.102 4.231 4.320 0.022 0.000 0.214 136 A C 2.197 179.849 177.584 0.113 0.000 1.183 136 A CA 0.842 52.912 52.037 0.055 0.000 0.622 136 A CB -0.229 18.762 19.000 -0.015 0.000 0.824 136 A HN 0.023 nan 8.150 nan 0.000 0.444 137 M N 0.396 120.034 119.600 0.062 0.000 2.086 137 M HA -0.135 4.358 4.480 0.022 0.000 0.261 137 M C 2.262 178.593 176.300 0.052 0.000 1.067 137 M CA 1.864 57.216 55.300 0.086 0.000 1.116 137 M CB -1.528 31.099 32.600 0.045 0.000 1.348 137 M HN 0.393 nan 8.290 nan 0.000 0.407 138 V N -1.942 117.894 119.914 -0.130 0.000 2.407 138 V HA -0.283 3.850 4.120 0.022 0.000 0.248 138 V C 2.294 178.065 176.094 -0.539 0.000 1.055 138 V CA 1.659 63.704 62.300 -0.426 0.000 1.049 138 V CB -1.840 29.468 31.823 -0.857 0.000 0.662 138 V HN 0.324 nan 8.190 nan 0.000 0.455 139 Y N 0.336 120.397 120.300 -0.398 0.000 2.097 139 Y HA -0.308 4.258 4.550 0.027 0.000 0.282 139 Y C 2.624 178.591 175.900 0.112 0.000 1.152 139 Y CA 2.299 60.405 58.100 0.010 0.000 1.136 139 Y CB -0.526 38.074 38.460 0.234 0.000 0.975 139 Y HN 0.229 nan 8.280 nan 0.000 0.498 140 Y N -0.203 120.216 120.300 0.199 0.000 2.128 140 Y HA -0.324 4.242 4.550 0.027 0.000 0.284 140 Y C 2.352 178.242 175.900 -0.016 0.000 1.154 140 Y CA 1.785 59.950 58.100 0.108 0.000 1.149 140 Y CB -1.285 37.241 38.460 0.109 0.000 0.976 140 Y HN 0.317 nan 8.280 nan 0.000 0.505 141 F N 1.167 121.047 119.950 -0.118 0.000 2.154 141 F HA -0.264 4.270 4.527 0.011 0.000 0.301 141 F C 2.491 178.132 175.800 -0.264 0.000 1.087 141 F CA 2.421 60.286 58.000 -0.224 0.000 1.274 141 F CB -0.450 38.434 39.000 -0.194 0.000 1.009 141 F HN 0.036 nan 8.300 nan 0.000 0.485 142 K N 0.275 120.639 120.400 -0.060 0.000 2.097 142 K HA -0.176 4.157 4.320 0.022 0.000 0.205 142 K C 2.029 178.463 176.600 -0.277 0.000 1.050 142 K CA 1.634 57.855 56.287 -0.110 0.000 0.938 142 K CB -0.259 32.246 32.500 0.008 0.000 0.718 142 K HN 0.381 nan 8.250 nan 0.000 0.442 143 E N 0.473 120.474 120.200 -0.332 0.000 2.031 143 E HA -0.161 4.203 4.350 0.022 0.000 0.193 143 E C 1.958 178.336 176.600 -0.370 0.000 0.994 143 E CA 1.195 57.402 56.400 -0.322 0.000 0.800 143 E CB 0.127 29.678 29.700 -0.248 0.000 0.752 143 E HN 0.228 nan 8.360 nan 0.000 0.447 144 K N 0.227 120.308 120.400 -0.531 0.000 2.365 144 K HA -0.017 4.317 4.320 0.022 0.000 0.197 144 K C 2.247 178.540 176.600 -0.511 0.000 1.042 144 K CA 0.960 56.923 56.287 -0.539 0.000 0.987 144 K CB 0.236 32.315 32.500 -0.701 0.000 0.779 144 K HN 0.065 nan 8.250 nan 0.000 0.484 145 S N -1.206 114.123 115.700 -0.618 0.000 2.475 145 S HA 0.090 4.574 4.470 0.022 0.000 0.224 145 S C 1.537 175.924 174.600 -0.354 0.000 1.042 145 S CA 0.654 58.494 58.200 -0.600 0.000 0.935 145 S CB 0.442 63.024 63.200 -1.030 0.000 0.801 145 S HN 0.333 nan 8.310 nan 0.000 0.509 146 G N 1.096 109.720 108.800 -0.293 0.000 2.179 146 G HA2 -0.240 3.734 3.960 0.022 0.000 0.260 146 G HA3 -0.240 3.734 3.960 0.022 0.000 0.260 146 G C 0.016 174.834 174.900 -0.138 0.000 0.977 146 G CA 0.236 45.220 45.100 -0.194 0.000 0.641 146 G HN 0.583 nan 8.290 nan 0.000 0.533 147 I N 3.462 123.960 120.570 -0.119 0.000 2.556 147 I HA 0.246 4.429 4.170 0.022 0.000 0.284 147 I C -1.028 175.075 176.117 -0.025 0.000 1.114 147 I CA -1.741 59.540 61.300 -0.032 0.000 1.418 147 I CB 0.759 38.797 38.000 0.063 0.000 1.394 147 I HN -0.031 nan 8.210 nan 0.000 0.552 148 P HA -0.006 nan 4.420 nan 0.000 0.269 148 P C 0.301 177.599 177.300 -0.003 0.000 1.209 148 P CA -0.177 62.909 63.100 -0.023 0.000 0.776 148 P CB 0.802 32.505 31.700 0.005 0.000 0.876 149 A N 3.941 126.720 122.820 -0.069 0.000 1.915 149 A HA -0.274 4.059 4.320 0.022 0.000 0.220 149 A C 1.800 179.434 177.584 0.084 0.000 1.198 149 A CA 2.311 54.309 52.037 -0.064 0.000 0.647 149 A CB -1.481 17.411 19.000 -0.179 0.000 0.825 149 A HN 0.772 nan 8.150 nan 0.000 0.456 150 N N -1.370 117.391 118.700 0.102 0.000 2.550 150 N HA -0.090 4.663 4.740 0.022 0.000 0.186 150 N C 0.605 176.268 175.510 0.254 0.000 1.110 150 N CA 0.973 54.122 53.050 0.165 0.000 0.912 150 N CB -0.053 38.515 38.487 0.136 0.000 0.968 150 N HN 0.362 nan 8.380 nan 0.000 0.448 151 K N 0.424 120.949 120.400 0.209 0.000 2.413 151 K HA 0.279 4.613 4.320 0.022 0.000 0.204 151 K C -0.512 176.070 176.600 -0.031 0.000 1.041 151 K CA -0.119 56.320 56.287 0.254 0.000 1.082 151 K CB 1.600 34.208 32.500 0.179 0.000 0.871 151 K HN 0.011 nan 8.250 nan 0.000 0.535 152 V N 1.547 121.453 119.914 -0.015 0.000 2.709 152 V HA 0.446 4.579 4.120 0.022 0.000 0.308 152 V C -0.194 175.899 176.094 -0.002 0.000 1.062 152 V CA -1.039 61.179 62.300 -0.137 0.000 0.901 152 V CB 2.115 33.961 31.823 0.038 0.000 1.003 152 V HN 0.406 nan 8.190 nan 0.000 0.425 153 C N 1.601 120.785 119.300 -0.193 0.000 3.311 153 C HA 0.971 5.444 4.460 0.022 0.000 0.325 153 C C 0.128 175.036 174.990 -0.138 0.000 1.352 153 C CA -0.374 58.646 59.018 0.004 0.000 1.308 153 C CB 1.273 29.055 27.740 0.070 0.000 1.619 153 C HN 1.209 nan 8.230 nan 0.000 0.469 154 G N 1.684 110.457 108.800 -0.046 0.000 2.379 154 G HA2 0.573 4.546 3.960 0.022 0.000 0.327 154 G HA3 0.573 4.546 3.960 0.022 0.000 0.327 154 G C -0.459 174.393 174.900 -0.080 0.000 1.145 154 G CA -0.486 44.547 45.100 -0.111 0.000 0.905 154 G HN 0.967 nan 8.290 nan 0.000 0.466 155 M N 3.063 122.594 119.600 -0.116 0.000 2.266 155 M HA 0.252 4.745 4.480 0.022 0.000 0.340 155 M C 0.643 176.814 176.300 -0.216 0.000 1.486 155 M CA 0.037 55.270 55.300 -0.113 0.000 1.209 155 M CB 0.198 32.742 32.600 -0.092 0.000 1.714 155 M HN 0.673 nan 8.290 nan 0.000 0.459 156 S N 3.256 118.827 115.700 -0.215 0.000 4.736 156 S HA 0.228 4.712 4.470 0.022 0.000 0.170 156 S C 1.538 176.036 174.600 -0.171 0.000 1.074 156 S CA 0.280 58.243 58.200 -0.394 0.000 1.250 156 S CB -0.586 62.437 63.200 -0.295 0.000 1.772 156 S HN 0.583 nan 8.310 nan 0.000 0.633 157 G N 2.082 110.851 108.800 -0.052 0.000 2.442 157 G HA2 -0.097 3.876 3.960 0.022 0.000 0.219 157 G HA3 -0.097 3.876 3.960 0.022 0.000 0.219 157 G C 1.373 176.290 174.900 0.029 0.000 1.141 157 G CA 1.381 46.490 45.100 0.014 0.000 0.763 157 G HN 0.479 nan 8.290 nan 0.000 0.554 158 V N 0.766 120.691 119.914 0.017 0.000 2.287 158 V HA -0.182 3.951 4.120 0.022 0.000 0.248 158 V C 2.678 178.792 176.094 0.033 0.000 1.053 158 V CA 1.826 64.145 62.300 0.032 0.000 1.027 158 V CB -0.565 31.277 31.823 0.032 0.000 0.646 158 V HN 0.395 nan 8.190 nan 0.000 0.447 159 L N 0.386 121.615 121.223 0.009 0.000 2.017 159 L HA -0.152 4.201 4.340 0.022 0.000 0.208 159 L C 2.120 179.028 176.870 0.064 0.000 1.073 159 L CA 2.109 56.966 54.840 0.029 0.000 0.745 159 L CB -0.956 41.108 42.059 0.008 0.000 0.894 159 L HN 0.306 nan 8.230 nan 0.000 0.432 160 D N -0.778 119.663 120.400 0.068 0.000 2.144 160 D HA -0.133 4.520 4.640 0.022 0.000 0.199 160 D C 2.227 178.596 176.300 0.115 0.000 0.984 160 D CA 1.533 55.586 54.000 0.089 0.000 0.834 160 D CB -0.075 40.777 40.800 0.086 0.000 0.955 160 D HN 0.379 nan 8.370 nan 0.000 0.465 161 S N 0.759 116.533 115.700 0.124 0.000 2.382 161 S HA -0.115 4.369 4.470 0.022 0.000 0.228 161 S C 2.146 176.840 174.600 0.157 0.000 1.027 161 S CA 1.026 59.336 58.200 0.183 0.000 0.991 161 S CB -0.165 63.117 63.200 0.136 0.000 0.823 161 S HN 0.362 nan 8.310 nan 0.000 0.469 162 A N 1.919 124.799 122.820 0.100 0.000 1.933 162 A HA -0.100 4.234 4.320 0.022 0.000 0.218 162 A C 2.169 179.802 177.584 0.083 0.000 1.175 162 A CA 1.258 53.338 52.037 0.071 0.000 0.628 162 A CB -0.421 18.610 19.000 0.052 0.000 0.814 162 A HN 0.405 nan 8.150 nan 0.000 0.444 163 R N -1.979 118.585 120.500 0.107 0.000 2.075 163 R HA -0.066 4.287 4.340 0.022 0.000 0.232 163 R C 1.995 178.403 176.300 0.180 0.000 1.126 163 R CA 1.350 57.517 56.100 0.112 0.000 0.963 163 R CB -0.455 29.902 30.300 0.096 0.000 0.858 163 R HN 0.531 nan 8.270 nan 0.000 0.435 164 F N 2.061 122.015 119.950 0.007 0.000 2.095 164 F HA -0.173 4.367 4.527 0.022 0.000 0.298 164 F C 2.011 177.805 175.800 -0.009 0.000 1.104 164 F CA 1.581 59.581 58.000 0.001 0.000 1.232 164 F CB -0.315 38.688 39.000 0.004 0.000 0.987 164 F HN -0.156 nan 8.300 nan 0.000 0.475 165 R N -1.062 119.440 120.500 0.004 0.000 2.092 165 R HA -0.179 4.174 4.340 0.022 0.000 0.231 165 R C 2.527 178.783 176.300 -0.073 0.000 1.119 165 R CA 1.435 57.459 56.100 -0.127 0.000 0.970 165 R CB -1.305 28.950 30.300 -0.075 0.000 0.864 165 R HN 0.427 nan 8.270 nan 0.000 0.440 166 C N 1.381 120.677 119.300 -0.006 0.000 2.432 166 C HA -0.074 4.399 4.460 0.022 0.000 0.277 166 C C 2.210 177.200 174.990 0.000 0.000 1.249 166 C CA 0.944 59.961 59.018 -0.002 0.000 1.725 166 C CB -0.935 26.818 27.740 0.021 0.000 2.028 166 C HN 0.474 nan 8.230 nan 0.000 0.477 167 N N 0.770 119.491 118.700 0.036 0.000 2.106 167 N HA -0.067 4.686 4.740 0.022 0.000 0.188 167 N C 1.610 177.122 175.510 0.004 0.000 1.029 167 N CA 1.032 54.109 53.050 0.046 0.000 0.848 167 N CB -0.737 37.816 38.487 0.110 0.000 1.007 167 N HN 0.303 nan 8.380 nan 0.000 0.423 168 L N 1.716 122.914 121.223 -0.041 0.000 2.021 168 L HA -0.208 4.146 4.340 0.022 0.000 0.215 168 L C 2.557 179.348 176.870 -0.131 0.000 1.074 168 L CA 1.763 56.525 54.840 -0.131 0.000 0.760 168 L CB -1.606 40.276 42.059 -0.296 0.000 0.889 168 L HN 0.289 nan 8.230 nan 0.000 0.433 169 S N -1.293 114.337 115.700 -0.118 0.000 2.402 169 S HA -0.168 4.316 4.470 0.022 0.000 0.229 169 S C 2.080 176.639 174.600 -0.069 0.000 1.021 169 S CA 0.745 58.882 58.200 -0.105 0.000 0.974 169 S CB -0.356 62.792 63.200 -0.086 0.000 0.800 169 S HN 0.414 nan 8.310 nan 0.000 0.484 170 R N 1.336 121.809 120.500 -0.045 0.000 2.092 170 R HA 0.201 4.554 4.340 0.022 0.000 0.231 170 R C 2.718 179.004 176.300 -0.024 0.000 1.119 170 R CA 1.160 57.244 56.100 -0.026 0.000 0.970 170 R CB -0.677 29.617 30.300 -0.011 0.000 0.864 170 R HN 0.564 nan 8.270 nan 0.000 0.440 171 A N 0.790 123.592 122.820 -0.030 0.000 1.930 171 A HA -0.072 4.261 4.320 0.022 0.000 0.217 171 A C 1.944 179.511 177.584 -0.029 0.000 1.175 171 A CA 1.109 53.133 52.037 -0.023 0.000 0.627 171 A CB -0.246 18.740 19.000 -0.023 0.000 0.815 171 A HN 0.195 nan 8.150 nan 0.000 0.443 172 L N -1.316 119.868 121.223 -0.065 0.000 2.567 172 L HA 0.223 4.576 4.340 0.022 0.000 0.225 172 L C 1.543 178.395 176.870 -0.031 0.000 1.119 172 L CA 0.426 55.223 54.840 -0.071 0.000 0.871 172 L CB -0.089 41.844 42.059 -0.209 0.000 1.036 172 L HN 0.545 nan 8.230 nan 0.000 0.459 173 G N 1.429 110.211 108.800 -0.029 0.000 2.249 173 G HA2 -0.245 3.729 3.960 0.022 0.000 0.273 173 G HA3 -0.245 3.729 3.960 0.022 0.000 0.273 173 G C 0.177 175.068 174.900 -0.016 0.000 1.036 173 G CA 0.485 45.577 45.100 -0.014 0.000 0.824 173 G HN 0.295 nan 8.290 nan 0.000 0.504 174 V N -4.008 115.882 119.914 -0.040 0.000 3.177 174 V HA 0.821 4.954 4.120 0.022 0.000 0.319 174 V C 0.800 176.870 176.094 -0.040 0.000 1.125 174 V CA -1.439 60.839 62.300 -0.037 0.000 1.029 174 V CB 1.550 33.338 31.823 -0.059 0.000 1.119 174 V HN 0.348 nan 8.190 nan 0.000 0.452 175 K N 2.079 122.460 120.400 -0.031 0.000 2.436 175 K HA 0.222 4.555 4.320 0.022 0.000 0.282 175 K C -1.800 174.774 176.600 -0.044 0.000 1.044 175 K CA -0.836 55.433 56.287 -0.030 0.000 1.028 175 K CB 0.976 33.464 32.500 -0.020 0.000 0.919 175 K HN 0.559 nan 8.250 nan 0.000 0.474 176 P HA -0.233 nan 4.420 nan 0.000 0.216 176 P C 0.890 178.160 177.300 -0.049 0.000 1.153 176 P CA 1.468 64.538 63.100 -0.050 0.000 0.858 176 P CB 0.142 31.821 31.700 -0.035 0.000 0.789 177 S N -1.548 114.131 115.700 -0.034 0.000 2.469 177 S HA -0.142 4.342 4.470 0.022 0.000 0.238 177 S C 1.512 176.094 174.600 -0.031 0.000 0.998 177 S CA 1.179 59.362 58.200 -0.027 0.000 0.957 177 S CB -1.086 62.105 63.200 -0.015 0.000 0.764 177 S HN 0.089 nan 8.310 nan 0.000 0.514 178 D N 1.289 121.666 120.400 -0.039 0.000 2.347 178 D HA 0.110 4.763 4.640 0.022 0.000 0.215 178 D C 0.130 176.391 176.300 -0.065 0.000 0.976 178 D CA 0.297 54.273 54.000 -0.039 0.000 0.884 178 D CB 0.026 40.807 40.800 -0.031 0.000 0.915 178 D HN 0.305 nan 8.370 nan 0.000 0.526 179 V N 0.958 120.816 119.914 -0.092 0.000 2.461 179 V HA 0.160 4.294 4.120 0.022 0.000 0.275 179 V C 0.489 176.517 176.094 -0.109 0.000 1.047 179 V CA -0.439 61.780 62.300 -0.135 0.000 0.955 179 V CB 1.490 33.200 31.823 -0.187 0.000 0.988 179 V HN -0.099 nan 8.190 nan 0.000 0.471 180 S N 4.061 119.699 115.700 -0.103 0.000 2.448 180 S HA 0.802 5.285 4.470 0.022 0.000 0.320 180 S C -0.266 174.270 174.600 -0.106 0.000 1.071 180 S CA -0.012 58.146 58.200 -0.070 0.000 1.113 180 S CB 0.566 63.747 63.200 -0.031 0.000 0.972 180 S HN 1.177 nan 8.310 nan 0.000 0.465 181 A N 4.881 127.641 122.820 -0.100 0.000 2.517 181 A HA 0.757 5.090 4.320 0.022 0.000 0.297 181 A C -0.816 176.835 177.584 0.112 0.000 1.050 181 A CA -0.858 51.113 52.037 -0.110 0.000 0.694 181 A CB 0.957 19.605 19.000 -0.587 0.000 1.277 181 A HN 1.045 nan 8.150 nan 0.000 0.400 182 I N -0.981 119.736 120.570 0.245 0.000 2.892 182 I HA 0.924 5.107 4.170 0.022 0.000 0.306 182 I C -1.183 175.092 176.117 0.264 0.000 1.078 182 I CA -1.300 60.142 61.300 0.237 0.000 1.032 182 I CB 2.302 40.381 38.000 0.133 0.000 1.229 182 I HN 0.263 nan 8.210 nan 0.000 0.435 183 V N 4.619 124.621 119.914 0.146 0.000 2.531 183 V HA 0.585 4.718 4.120 0.022 0.000 0.301 183 V C 0.219 176.338 176.094 0.043 0.000 1.034 183 V CA -0.504 61.817 62.300 0.034 0.000 0.865 183 V CB 1.557 33.367 31.823 -0.022 0.000 0.995 183 V HN 0.733 nan 8.190 nan 0.000 0.424 184 V N 2.066 122.007 119.914 0.044 0.000 3.284 184 V HA 1.145 5.278 4.120 0.022 0.000 0.309 184 V C 0.513 176.671 176.094 0.107 0.000 1.190 184 V CA 0.111 62.459 62.300 0.079 0.000 1.038 184 V CB 1.111 32.972 31.823 0.062 0.000 1.198 184 V HN 1.795 nan 8.190 nan 0.000 0.465 185 G N -0.214 108.678 108.800 0.154 0.000 2.545 185 G HA2 0.295 4.268 3.960 0.022 0.000 0.216 185 G HA3 0.295 4.268 3.960 0.022 0.000 0.216 185 G C 0.231 175.083 174.900 -0.081 0.000 1.314 185 G CA -0.073 44.988 45.100 -0.065 0.000 0.906 185 G HN 2.150 nan 8.290 nan 0.000 0.563 186 G N -1.205 107.516 108.800 -0.132 0.000 2.444 186 G HA2 0.496 4.469 3.960 0.022 0.000 0.268 186 G HA3 0.496 4.469 3.960 0.022 0.000 0.268 186 G C 0.199 175.097 174.900 -0.004 0.000 1.203 186 G CA 0.338 45.400 45.100 -0.065 0.000 0.835 186 G HN 0.958 nan 8.290 nan 0.000 0.543 187 H N 1.632 120.660 119.070 -0.069 0.000 3.198 187 H HA 0.379 4.949 4.556 0.023 0.000 0.255 187 H C 0.694 175.970 175.328 -0.086 0.000 1.729 187 H CA 0.487 56.494 56.048 -0.069 0.000 1.495 187 H CB -0.405 29.332 29.762 -0.042 0.000 1.807 187 H HN 0.643 nan 8.280 nan 0.000 0.554 188 G N 2.596 111.231 108.800 -0.274 0.000 2.494 188 G HA2 -0.079 3.894 3.960 0.022 0.000 0.308 188 G HA3 -0.079 3.894 3.960 0.022 0.000 0.308 188 G C -0.066 174.634 174.900 -0.333 0.000 1.263 188 G CA -0.500 44.415 45.100 -0.309 0.000 0.840 188 G HN 0.315 nan 8.290 nan 0.000 0.479 189 D N 0.052 120.254 120.400 -0.330 0.000 2.228 189 D HA -0.047 4.606 4.640 0.022 0.000 0.203 189 D C 1.551 177.633 176.300 -0.363 0.000 0.988 189 D CA 1.339 55.056 54.000 -0.472 0.000 0.864 189 D CB 0.246 40.909 40.800 -0.227 0.000 0.928 189 D HN 0.586 nan 8.370 nan 0.000 0.469 190 E N -0.156 119.910 120.200 -0.224 0.000 2.499 190 E HA 0.109 4.472 4.350 0.022 0.000 0.199 190 E C 0.359 176.871 176.600 -0.147 0.000 1.016 190 E CA -0.328 55.978 56.400 -0.156 0.000 0.933 190 E CB 0.052 29.686 29.700 -0.111 0.000 1.050 190 E HN 0.403 nan 8.360 nan 0.000 0.462 191 M N -0.028 119.466 119.600 -0.176 0.000 2.252 191 M HA 0.139 4.633 4.480 0.022 0.000 0.329 191 M C -0.413 175.814 176.300 -0.123 0.000 1.101 191 M CA 0.424 55.646 55.300 -0.130 0.000 1.117 191 M CB 0.323 32.846 32.600 -0.129 0.000 1.563 191 M HN -0.197 nan 8.290 nan 0.000 0.445 192 I N 4.182 124.712 120.570 -0.067 0.000 2.388 192 I HA 0.401 4.585 4.170 0.022 0.000 0.281 192 I C -2.333 173.718 176.117 -0.111 0.000 1.046 192 I CA -1.922 59.344 61.300 -0.056 0.000 1.187 192 I CB 0.784 38.819 38.000 0.058 0.000 1.351 192 I HN 0.490 nan 8.210 nan 0.000 0.472 193 P HA 0.136 nan 4.420 nan 0.000 0.266 193 P C -0.409 176.796 177.300 -0.158 0.000 1.215 193 P CA -0.048 62.730 63.100 -0.538 0.000 0.763 193 P CB 0.410 31.273 31.700 -1.395 0.000 0.806 194 L N 3.680 124.968 121.223 0.110 0.000 2.375 194 L HA 0.107 4.461 4.340 0.022 0.000 0.276 194 L C 1.780 178.814 176.870 0.274 0.000 1.162 194 L CA -0.070 54.873 54.840 0.172 0.000 0.991 194 L CB -0.269 41.873 42.059 0.138 0.000 1.315 194 L HN 0.443 nan 8.230 nan 0.000 0.431 195 T N -3.530 111.174 114.554 0.250 0.000 2.915 195 T HA -0.145 4.218 4.350 0.022 0.000 0.269 195 T C 1.869 176.659 174.700 0.149 0.000 1.071 195 T CA 1.115 63.367 62.100 0.254 0.000 1.132 195 T CB -0.088 68.915 68.868 0.225 0.000 0.878 195 T HN 0.600 nan 8.240 nan 0.000 0.479 196 S N 2.419 118.193 115.700 0.122 0.000 2.419 196 S HA -0.093 4.390 4.470 0.022 0.000 0.233 196 S C 2.128 176.773 174.600 0.075 0.000 1.016 196 S CA 1.049 59.302 58.200 0.089 0.000 0.974 196 S CB -0.698 62.546 63.200 0.073 0.000 0.786 196 S HN 0.780 nan 8.310 nan 0.000 0.492 197 S N 0.153 115.902 115.700 0.081 0.000 2.539 197 S HA 0.339 4.822 4.470 0.022 0.000 0.221 197 S C 0.318 174.945 174.600 0.045 0.000 0.987 197 S CA -0.544 57.693 58.200 0.062 0.000 0.929 197 S CB -0.312 62.926 63.200 0.063 0.000 0.832 197 S HN 0.214 nan 8.310 nan 0.000 0.492 198 V N 3.895 123.832 119.914 0.039 0.000 2.617 198 V HA 0.332 4.465 4.120 0.022 0.000 0.304 198 V C 0.827 176.906 176.094 -0.026 0.000 1.040 198 V CA 0.775 63.052 62.300 -0.038 0.000 1.149 198 V CB 0.303 32.059 31.823 -0.111 0.000 0.914 198 V HN 0.747 nan 8.190 nan 0.000 0.487 199 T N 3.569 118.093 114.554 -0.050 0.000 2.906 199 T HA 0.751 5.115 4.350 0.022 0.000 0.295 199 T C -1.048 173.610 174.700 -0.071 0.000 1.061 199 T CA -0.846 61.245 62.100 -0.016 0.000 1.000 199 T CB 1.973 70.853 68.868 0.020 0.000 1.103 199 T HN 0.281 nan 8.240 nan 0.000 0.486 200 I N 1.729 122.275 120.570 -0.040 0.000 2.439 200 I HA 0.525 4.708 4.170 0.022 0.000 0.283 200 I C 1.267 177.413 176.117 0.047 0.000 1.023 200 I CA -0.206 61.029 61.300 -0.109 0.000 1.100 200 I CB 0.358 38.092 38.000 -0.443 0.000 1.238 200 I HN 1.250 nan 8.210 nan 0.000 0.445 201 G N 4.508 113.321 108.800 0.021 0.000 2.203 201 G HA2 -0.142 3.831 3.960 0.022 0.000 0.263 201 G HA3 -0.142 3.831 3.960 0.022 0.000 0.263 201 G C 0.999 175.935 174.900 0.061 0.000 1.012 201 G CA 0.695 45.825 45.100 0.051 0.000 0.749 201 G HN 1.733 nan 8.290 nan 0.000 0.512 202 G N -1.841 106.990 108.800 0.053 0.000 2.141 202 G HA2 -0.162 3.811 3.960 0.022 0.000 0.231 202 G HA3 -0.162 3.811 3.960 0.022 0.000 0.231 202 G C 0.154 175.097 174.900 0.071 0.000 0.984 202 G CA 0.340 45.470 45.100 0.050 0.000 0.660 202 G HN 1.392 nan 8.290 nan 0.000 0.525 203 I N 0.953 121.599 120.570 0.126 0.000 2.436 203 I HA 0.410 4.593 4.170 0.022 0.000 0.289 203 I C 0.414 176.658 176.117 0.212 0.000 1.010 203 I CA -1.380 60.020 61.300 0.167 0.000 1.098 203 I CB 1.551 39.689 38.000 0.229 0.000 1.266 203 I HN -0.127 nan 8.210 nan 0.000 0.434 204 L N 5.558 126.865 121.223 0.141 0.000 2.615 204 L HA -0.132 4.221 4.340 0.022 0.000 0.284 204 L C 1.158 178.170 176.870 0.237 0.000 1.237 204 L CA 0.562 55.482 54.840 0.134 0.000 0.905 204 L CB -0.116 41.997 42.059 0.089 0.000 1.149 204 L HN 0.612 nan 8.230 nan 0.000 0.499 205 L N 3.514 124.835 121.223 0.163 0.000 2.081 205 L HA -0.235 4.118 4.340 0.022 0.000 0.212 205 L C 2.453 179.453 176.870 0.217 0.000 1.080 205 L CA 2.136 57.077 54.840 0.167 0.000 0.754 205 L CB -0.635 41.450 42.059 0.044 0.000 0.893 205 L HN 0.945 nan 8.230 nan 0.000 0.433 206 S N -1.627 114.161 115.700 0.147 0.000 2.400 206 S HA -0.190 4.293 4.470 0.022 0.000 0.232 206 S C 1.637 176.295 174.600 0.097 0.000 1.025 206 S CA 1.179 59.446 58.200 0.112 0.000 0.993 206 S CB -0.792 62.454 63.200 0.077 0.000 0.808 206 S HN 0.529 nan 8.310 nan 0.000 0.478 207 D N 1.120 121.575 120.400 0.092 0.000 2.144 207 D HA 0.037 4.691 4.640 0.022 0.000 0.200 207 D C 1.393 177.652 176.300 -0.069 0.000 0.978 207 D CA 0.852 54.843 54.000 -0.015 0.000 0.833 207 D CB -0.529 40.215 40.800 -0.093 0.000 0.961 207 D HN 0.482 nan 8.370 nan 0.000 0.470 208 F N 0.401 120.356 119.950 0.008 0.000 2.186 208 F HA -0.114 4.427 4.527 0.022 0.000 0.299 208 F C 2.422 178.231 175.800 0.015 0.000 1.090 208 F CA 0.482 58.487 58.000 0.008 0.000 1.307 208 F CB -0.524 38.478 39.000 0.003 0.000 1.019 208 F HN -0.150 nan 8.300 nan 0.000 0.489 209 V N -0.178 119.848 119.914 0.187 0.000 2.358 209 V HA -0.263 3.870 4.120 0.022 0.000 0.246 209 V C 2.044 178.179 176.094 0.068 0.000 1.047 209 V CA 1.931 64.302 62.300 0.120 0.000 1.035 209 V CB -0.617 31.273 31.823 0.113 0.000 0.658 209 V HN 0.275 nan 8.190 nan 0.000 0.452 210 E N -0.377 119.849 120.200 0.042 0.000 2.204 210 E HA -0.194 4.169 4.350 0.022 0.000 0.195 210 E C 1.930 178.527 176.600 -0.004 0.000 0.990 210 E CA 0.779 57.187 56.400 0.012 0.000 0.821 210 E CB -0.032 29.666 29.700 -0.003 0.000 0.750 210 E HN 0.487 nan 8.360 nan 0.000 0.477 211 Q N -0.738 119.052 119.800 -0.016 0.000 2.246 211 Q HA 0.108 4.461 4.340 0.022 0.000 0.202 211 Q C 0.771 176.773 176.000 0.003 0.000 0.883 211 Q CA 0.517 56.300 55.803 -0.033 0.000 0.952 211 Q CB 1.229 29.905 28.738 -0.104 0.000 1.078 211 Q HN 0.388 nan 8.270 nan 0.000 0.493 212 G N 1.602 110.420 108.800 0.030 0.000 2.168 212 G HA2 -0.299 3.674 3.960 0.022 0.000 0.257 212 G HA3 -0.299 3.674 3.960 0.022 0.000 0.257 212 G C 0.943 175.881 174.900 0.064 0.000 0.997 212 G CA 0.637 45.763 45.100 0.043 0.000 0.708 212 G HN 0.259 nan 8.290 nan 0.000 0.520 213 K N -0.850 119.610 120.400 0.100 0.000 2.361 213 K HA 0.428 4.761 4.320 0.022 0.000 0.196 213 K C 1.009 177.685 176.600 0.126 0.000 1.039 213 K CA 0.518 56.889 56.287 0.139 0.000 1.001 213 K CB 0.967 33.621 32.500 0.258 0.000 0.795 213 K HN 0.623 nan 8.250 nan 0.000 0.495 214 I N 0.562 121.204 120.570 0.119 0.000 2.882 214 I HA 0.071 4.254 4.170 0.022 0.000 0.298 214 I C -1.389 174.784 176.117 0.093 0.000 1.462 214 I CA -0.474 60.880 61.300 0.089 0.000 1.000 214 I CB 2.441 40.483 38.000 0.070 0.000 1.340 214 I HN 0.022 nan 8.210 nan 0.000 0.462 215 T N 0.787 115.391 114.554 0.083 0.000 2.930 215 T HA 0.329 4.692 4.350 0.022 0.000 0.290 215 T C 0.994 175.770 174.700 0.126 0.000 1.052 215 T CA -0.439 61.722 62.100 0.102 0.000 1.017 215 T CB 1.574 70.494 68.868 0.087 0.000 1.137 215 T HN 0.767 nan 8.240 nan 0.000 0.511 216 H N 1.074 120.172 119.070 0.048 0.000 2.321 216 H HA -0.176 4.393 4.556 0.022 0.000 0.295 216 H C 2.143 177.500 175.328 0.047 0.000 1.102 216 H CA 2.640 58.717 56.048 0.049 0.000 1.266 216 H CB -0.149 29.638 29.762 0.042 0.000 1.363 216 H HN 0.778 nan 8.280 nan 0.000 0.492 217 S N -0.096 115.611 115.700 0.013 0.000 2.406 217 S HA -0.137 4.346 4.470 0.022 0.000 0.228 217 S C 2.083 176.662 174.600 -0.035 0.000 1.020 217 S CA 1.005 59.177 58.200 -0.047 0.000 0.965 217 S CB -0.248 62.966 63.200 0.022 0.000 0.798 217 S HN 0.522 nan 8.310 nan 0.000 0.488 218 Q N 0.735 120.537 119.800 0.003 0.000 2.050 218 Q HA 0.020 4.373 4.340 0.022 0.000 0.202 218 Q C 2.253 178.260 176.000 0.011 0.000 0.980 218 Q CA 1.806 57.616 55.803 0.013 0.000 0.840 218 Q CB -0.443 28.312 28.738 0.028 0.000 0.898 218 Q HN 0.622 nan 8.270 nan 0.000 0.424 219 I N 1.172 121.747 120.570 0.008 0.000 2.226 219 I HA -0.301 3.882 4.170 0.022 0.000 0.245 219 I C 1.778 177.893 176.117 -0.004 0.000 1.100 219 I CA 0.817 62.135 61.300 0.031 0.000 1.374 219 I CB -0.353 37.681 38.000 0.056 0.000 1.057 219 I HN 0.219 nan 8.210 nan 0.000 0.413 220 N N 0.525 119.158 118.700 -0.112 0.000 2.149 220 N HA -0.194 4.559 4.740 0.022 0.000 0.188 220 N C 1.822 177.312 175.510 -0.033 0.000 1.019 220 N CA 1.150 54.133 53.050 -0.112 0.000 0.857 220 N CB -0.296 38.069 38.487 -0.204 0.000 0.997 220 N HN 0.331 nan 8.380 nan 0.000 0.426 221 E N 0.726 120.917 120.200 -0.015 0.000 2.107 221 E HA 0.008 4.371 4.350 0.022 0.000 0.191 221 E C 2.157 178.782 176.600 0.042 0.000 0.982 221 E CA 0.182 56.590 56.400 0.014 0.000 0.809 221 E CB -0.092 29.614 29.700 0.010 0.000 0.756 221 E HN 0.388 nan 8.360 nan 0.000 0.459 222 I N 0.782 121.387 120.570 0.057 0.000 2.163 222 I HA -0.299 3.885 4.170 0.022 0.000 0.243 222 I C 2.416 178.594 176.117 0.102 0.000 1.085 222 I CA 0.934 62.298 61.300 0.106 0.000 1.347 222 I CB -0.226 37.864 38.000 0.150 0.000 1.044 222 I HN 0.074 nan 8.210 nan 0.000 0.408 223 I N 0.561 121.159 120.570 0.048 0.000 2.208 223 I HA -0.340 3.843 4.170 0.022 0.000 0.245 223 I C 2.468 178.567 176.117 -0.031 0.000 1.097 223 I CA 1.619 62.873 61.300 -0.076 0.000 1.363 223 I CB -0.298 37.647 38.000 -0.091 0.000 1.051 223 I HN 0.172 nan 8.210 nan 0.000 0.413 224 K N 0.697 121.129 120.400 0.053 0.000 2.057 224 K HA -0.140 4.193 4.320 0.022 0.000 0.206 224 K C 2.097 178.835 176.600 0.229 0.000 1.050 224 K CA 1.190 57.585 56.287 0.179 0.000 0.935 224 K CB -0.050 32.542 32.500 0.154 0.000 0.715 224 K HN 0.155 nan 8.250 nan 0.000 0.439 225 K N -0.090 120.388 120.400 0.130 0.000 2.147 225 K HA -0.102 4.232 4.320 0.022 0.000 0.205 225 K C 1.986 178.644 176.600 0.097 0.000 1.049 225 K CA 1.564 57.922 56.287 0.118 0.000 0.936 225 K CB -0.020 32.529 32.500 0.083 0.000 0.722 225 K HN 0.153 nan 8.250 nan 0.000 0.446 226 T N 0.670 115.256 114.554 0.053 0.000 2.732 226 T HA -0.077 4.286 4.350 0.022 0.000 0.261 226 T C 1.972 176.627 174.700 -0.076 0.000 1.040 226 T CA 1.213 63.315 62.100 0.002 0.000 1.145 226 T CB -0.228 68.609 68.868 -0.052 0.000 0.866 226 T HN 0.285 nan 8.240 nan 0.000 0.427 227 A N 0.760 123.485 122.820 -0.159 0.000 1.948 227 A HA -0.023 4.311 4.320 0.022 0.000 0.220 227 A C 1.469 178.735 177.584 -0.529 0.000 1.177 227 A CA 1.440 53.237 52.037 -0.399 0.000 0.636 227 A CB -0.734 17.929 19.000 -0.562 0.000 0.815 227 A HN 0.536 nan 8.150 nan 0.000 0.449 228 F N -0.931 118.990 119.950 -0.048 0.000 2.668 228 F HA 0.304 4.844 4.527 0.023 0.000 0.301 228 F C 2.033 177.819 175.800 -0.025 0.000 1.106 228 F CA -0.086 57.890 58.000 -0.042 0.000 1.289 228 F CB -0.029 38.950 39.000 -0.035 0.000 1.006 228 F HN 0.201 nan 8.300 nan 0.000 0.535 229 G N 0.405 109.255 108.800 0.084 0.000 2.408 229 G HA2 -0.156 3.817 3.960 0.022 0.000 0.217 229 G HA3 -0.156 3.817 3.960 0.022 0.000 0.217 229 G C 1.989 176.925 174.900 0.060 0.000 1.150 229 G CA 0.907 46.050 45.100 0.072 0.000 0.776 229 G HN 0.478 nan 8.290 nan 0.000 0.542 230 G N 0.961 109.782 108.800 0.036 0.000 2.459 230 G HA2 -0.004 3.969 3.960 0.022 0.000 0.217 230 G HA3 -0.004 3.969 3.960 0.022 0.000 0.217 230 G C 1.797 176.726 174.900 0.048 0.000 1.183 230 G CA 1.408 46.528 45.100 0.034 0.000 0.776 230 G HN 0.570 nan 8.290 nan 0.000 0.552 231 G N 0.267 109.107 108.800 0.066 0.000 2.422 231 G HA2 -0.158 3.815 3.960 0.022 0.000 0.218 231 G HA3 -0.158 3.815 3.960 0.022 0.000 0.218 231 G C 1.523 176.464 174.900 0.067 0.000 1.146 231 G CA 1.198 46.344 45.100 0.078 0.000 0.769 231 G HN 0.556 nan 8.290 nan 0.000 0.547 232 E N 0.121 120.367 120.200 0.077 0.000 2.058 232 E HA -0.147 4.217 4.350 0.022 0.000 0.194 232 E C 2.425 179.052 176.600 0.046 0.000 0.997 232 E CA 1.030 57.464 56.400 0.055 0.000 0.801 232 E CB -0.214 29.522 29.700 0.060 0.000 0.746 232 E HN 0.528 nan 8.360 nan 0.000 0.450 233 I N 0.320 120.920 120.570 0.050 0.000 2.202 233 I HA -0.248 3.935 4.170 0.022 0.000 0.242 233 I C 2.401 178.550 176.117 0.052 0.000 1.091 233 I CA 0.641 61.971 61.300 0.049 0.000 1.368 233 I CB -0.203 37.828 38.000 0.050 0.000 1.058 233 I HN 0.069 nan 8.210 nan 0.000 0.410 234 V N 0.807 120.752 119.914 0.052 0.000 2.282 234 V HA -0.296 3.838 4.120 0.022 0.000 0.249 234 V C 2.503 178.620 176.094 0.038 0.000 1.057 234 V CA 1.911 64.239 62.300 0.047 0.000 1.032 234 V CB -0.723 31.125 31.823 0.041 0.000 0.645 234 V HN 0.432 nan 8.190 nan 0.000 0.447 235 E N -0.127 120.093 120.200 0.033 0.000 2.153 235 E HA -0.148 4.215 4.350 0.022 0.000 0.194 235 E C 2.172 178.787 176.600 0.024 0.000 0.988 235 E CA 1.121 57.535 56.400 0.024 0.000 0.811 235 E CB -0.235 29.475 29.700 0.017 0.000 0.746 235 E HN 0.549 nan 8.360 nan 0.000 0.466 236 L N 0.047 121.288 121.223 0.030 0.000 2.131 236 L HA -0.049 4.304 4.340 0.022 0.000 0.206 236 L C 2.446 179.338 176.870 0.037 0.000 1.087 236 L CA 0.535 55.393 54.840 0.030 0.000 0.767 236 L CB -0.158 41.920 42.059 0.032 0.000 0.917 236 L HN 0.065 nan 8.230 nan 0.000 0.441 237 L N -1.112 120.139 121.223 0.046 0.000 2.249 237 L HA -0.055 4.298 4.340 0.022 0.000 0.207 237 L C 1.588 178.485 176.870 0.045 0.000 1.090 237 L CA 0.554 55.428 54.840 0.056 0.000 0.802 237 L CB -0.101 42.005 42.059 0.080 0.000 0.947 237 L HN 0.225 nan 8.230 nan 0.000 0.453 238 K N -1.371 119.051 120.400 0.036 0.000 7.382 238 K HA -0.306 4.027 4.320 0.022 0.000 0.476 238 K C 1.319 177.934 176.600 0.024 0.000 0.371 238 K CA 2.051 58.354 56.287 0.026 0.000 1.942 238 K CB -1.735 30.778 32.500 0.022 0.000 0.717 238 K HN 0.470 nan 8.250 nan 0.000 0.835 239 T N -1.050 113.520 114.554 0.027 0.000 3.163 239 T HA 0.473 4.836 4.350 0.022 0.000 0.252 239 T C 0.517 175.228 174.700 0.018 0.000 1.056 239 T CA 0.531 62.642 62.100 0.019 0.000 0.947 239 T CB 0.967 69.843 68.868 0.014 0.000 1.016 239 T HN 0.679 nan 8.240 nan 0.000 0.554 240 G N 0.411 109.231 108.800 0.034 0.000 2.321 240 G HA2 0.487 4.460 3.960 0.022 0.000 0.296 240 G HA3 0.487 4.460 3.960 0.022 0.000 0.296 240 G C -1.145 173.797 174.900 0.072 0.000 1.287 240 G CA -0.256 44.868 45.100 0.041 0.000 0.846 240 G HN 0.728 nan 8.290 nan 0.000 0.508 241 S N -1.220 114.539 115.700 0.098 0.000 2.851 241 S HA 0.867 5.350 4.470 0.022 0.000 0.317 241 S C 0.282 174.997 174.600 0.192 0.000 1.144 241 S CA 0.012 58.282 58.200 0.117 0.000 0.862 241 S CB 1.124 64.374 63.200 0.083 0.000 1.259 241 S HN 2.316 nan 8.310 nan 0.000 0.564 242 A N 0.586 123.481 122.820 0.125 0.000 2.520 242 A HA 0.516 4.850 4.320 0.022 0.000 0.245 242 A C 0.215 177.876 177.584 0.129 0.000 1.072 242 A CA -0.167 51.912 52.037 0.071 0.000 0.761 242 A CB -0.995 18.034 19.000 0.047 0.000 1.004 242 A HN 1.365 nan 8.150 nan 0.000 0.499 243 F N -0.452 119.429 119.950 -0.115 0.000 2.856 243 F HA 0.286 4.826 4.527 0.021 0.000 0.338 243 F C 1.003 176.687 175.800 -0.194 0.000 1.005 243 F CA -0.313 57.572 58.000 -0.192 0.000 1.155 243 F CB -0.220 38.609 39.000 -0.284 0.000 1.010 243 F HN 0.426 nan 8.300 nan 0.000 0.587 244 Y N 1.998 122.091 120.300 -0.345 0.000 2.130 244 Y HA 0.159 4.722 4.550 0.022 0.000 0.287 244 Y C 2.784 178.642 175.900 -0.069 0.000 1.124 244 Y CA 1.698 59.676 58.100 -0.203 0.000 1.118 244 Y CB -1.068 37.209 38.460 -0.304 0.000 0.994 244 Y HN 0.197 nan 8.280 nan 0.000 0.497 245 A N -0.163 122.712 122.820 0.092 0.000 1.929 245 A HA -0.032 4.302 4.320 0.022 0.000 0.216 245 A C -0.224 177.393 177.584 0.054 0.000 1.176 245 A CA 1.123 53.199 52.037 0.065 0.000 0.628 245 A CB -1.764 17.265 19.000 0.049 0.000 0.816 245 A HN 0.276 nan 8.150 nan 0.000 0.444 246 P HA -0.167 nan 4.420 nan 0.000 0.215 246 P C 1.801 179.128 177.300 0.045 0.000 1.157 246 P CA 2.091 65.215 63.100 0.041 0.000 0.868 246 P CB -0.108 31.624 31.700 0.052 0.000 0.788 247 A N 0.072 122.931 122.820 0.066 0.000 1.865 247 A HA -0.163 4.171 4.320 0.022 0.000 0.217 247 A C 2.366 179.993 177.584 0.071 0.000 1.191 247 A CA 2.402 54.483 52.037 0.073 0.000 0.623 247 A CB -1.700 17.361 19.000 0.102 0.000 0.826 247 A HN 0.194 nan 8.150 nan 0.000 0.444 248 A N -0.661 122.206 122.820 0.078 0.000 1.933 248 A HA -0.080 4.253 4.320 0.022 0.000 0.218 248 A C 2.432 180.049 177.584 0.055 0.000 1.175 248 A CA 2.109 54.187 52.037 0.068 0.000 0.628 248 A CB -0.883 18.156 19.000 0.066 0.000 0.814 248 A HN 0.463 nan 8.150 nan 0.000 0.444 249 S N -0.148 115.580 115.700 0.047 0.000 2.370 249 S HA -0.089 4.394 4.470 0.022 0.000 0.226 249 S C 2.312 176.935 174.600 0.039 0.000 1.033 249 S CA 1.293 59.515 58.200 0.037 0.000 1.011 249 S CB -0.481 62.731 63.200 0.020 0.000 0.852 249 S HN 0.817 nan 8.310 nan 0.000 0.457 250 A N 1.050 123.891 122.820 0.035 0.000 1.902 250 A HA -0.037 4.297 4.320 0.022 0.000 0.217 250 A C 2.339 179.961 177.584 0.064 0.000 1.181 250 A CA 1.463 53.521 52.037 0.036 0.000 0.623 250 A CB -0.888 18.125 19.000 0.022 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.443 251 V N -0.014 119.940 119.914 0.067 0.000 2.343 251 V HA -0.270 3.864 4.120 0.022 0.000 0.247 251 V C 3.059 179.202 176.094 0.082 0.000 1.051 251 V CA 1.917 64.263 62.300 0.077 0.000 1.036 251 V CB -1.320 30.546 31.823 0.071 0.000 0.654 251 V HN 0.623 nan 8.190 nan 0.000 0.451 252 A N -0.135 122.728 122.820 0.072 0.000 1.883 252 A HA -0.293 4.041 4.320 0.022 0.000 0.217 252 A C 2.224 179.863 177.584 0.092 0.000 1.186 252 A CA 2.562 54.641 52.037 0.071 0.000 0.624 252 A CB -0.522 18.514 19.000 0.059 0.000 0.822 252 A HN 0.531 nan 8.150 nan 0.000 0.444 253 M N -0.445 119.220 119.600 0.109 0.000 2.132 253 M HA -0.077 4.416 4.480 0.022 0.000 0.263 253 M C 2.490 178.925 176.300 0.224 0.000 1.065 253 M CA 1.418 56.816 55.300 0.164 0.000 1.122 253 M CB -0.449 32.252 32.600 0.169 0.000 1.365 253 M HN 0.435 nan 8.290 nan 0.000 0.411 254 A N 0.027 122.967 122.820 0.201 0.000 1.877 254 A HA -0.253 4.080 4.320 0.022 0.000 0.216 254 A C 2.085 179.783 177.584 0.190 0.000 1.186 254 A CA 1.985 54.159 52.037 0.229 0.000 0.620 254 A CB -0.918 18.186 19.000 0.173 0.000 0.822 254 A HN 0.579 nan 8.150 nan 0.000 0.443 255 Q N -0.557 119.321 119.800 0.130 0.000 2.096 255 Q HA -0.183 4.170 4.340 0.022 0.000 0.204 255 Q C 2.169 178.210 176.000 0.069 0.000 0.982 255 Q CA 1.904 57.762 55.803 0.091 0.000 0.850 255 Q CB -0.385 28.395 28.738 0.069 0.000 0.901 255 Q HN 0.620 nan 8.270 nan 0.000 0.422 256 A N -0.246 122.618 122.820 0.074 0.000 1.940 256 A HA -0.225 4.108 4.320 0.022 0.000 0.219 256 A C 1.868 179.449 177.584 -0.005 0.000 1.176 256 A CA 1.526 53.586 52.037 0.037 0.000 0.631 256 A CB -0.982 18.050 19.000 0.054 0.000 0.814 256 A HN 0.710 nan 8.150 nan 0.000 0.446 257 Y N 0.183 120.403 120.300 -0.134 0.000 2.184 257 Y HA -0.047 4.506 4.550 0.006 0.000 0.290 257 Y C 1.940 177.754 175.900 -0.142 0.000 1.129 257 Y CA 1.747 59.681 58.100 -0.276 0.000 1.144 257 Y CB -0.226 37.871 38.460 -0.605 0.000 0.995 257 Y HN 0.185 nan 8.280 nan 0.000 0.513 258 L N 0.075 121.306 121.223 0.013 0.000 2.093 258 L HA -0.166 4.188 4.340 0.022 0.000 0.208 258 L C 1.753 178.571 176.870 -0.086 0.000 1.085 258 L CA 1.154 55.981 54.840 -0.020 0.000 0.755 258 L CB -0.354 41.769 42.059 0.106 0.000 0.904 258 L HN 0.062 nan 8.230 nan 0.000 0.435 259 K N -0.397 119.966 120.400 -0.061 0.000 2.374 259 K HA 0.022 4.355 4.320 0.022 0.000 0.196 259 K C 0.018 176.566 176.600 -0.087 0.000 1.023 259 K CA 0.088 56.342 56.287 -0.056 0.000 1.103 259 K CB -0.412 32.077 32.500 -0.018 0.000 0.848 259 K HN 0.086 nan 8.250 nan 0.000 0.528 260 D N 1.175 121.485 120.400 -0.150 0.000 2.697 260 D HA -0.164 4.489 4.640 0.022 0.000 0.235 260 D C 0.527 176.777 176.300 -0.083 0.000 1.167 260 D CA 0.885 54.794 54.000 -0.153 0.000 0.656 260 D CB -0.945 39.760 40.800 -0.158 0.000 1.025 260 D HN 0.238 nan 8.370 nan 0.000 0.419 261 S N -0.016 115.650 115.700 -0.057 0.000 2.524 261 S HA -0.029 4.454 4.470 0.022 0.000 0.216 261 S C 0.751 175.341 174.600 -0.017 0.000 0.987 261 S CA 0.347 58.530 58.200 -0.028 0.000 0.909 261 S CB 0.281 63.475 63.200 -0.011 0.000 0.781 261 S HN 0.306 nan 8.310 nan 0.000 0.521 262 K N 1.087 121.475 120.400 -0.020 0.000 3.181 262 K HA -0.105 4.228 4.320 0.022 0.000 0.269 262 K C -0.242 176.364 176.600 0.010 0.000 1.097 262 K CA 0.691 56.975 56.287 -0.005 0.000 0.783 262 K CB -2.660 29.835 32.500 -0.007 0.000 1.267 262 K HN 0.504 nan 8.250 nan 0.000 0.484 263 S N 0.089 115.799 115.700 0.018 0.000 2.562 263 S HA 0.424 4.908 4.470 0.022 0.000 0.275 263 S C 0.321 174.946 174.600 0.042 0.000 1.281 263 S CA -0.665 57.553 58.200 0.030 0.000 1.045 263 S CB 1.046 64.268 63.200 0.036 0.000 0.962 263 S HN 0.172 nan 8.310 nan 0.000 0.503 264 V N 6.937 126.877 119.914 0.043 0.000 2.353 264 V HA 0.419 4.553 4.120 0.022 0.000 0.264 264 V C -0.224 175.905 176.094 0.058 0.000 1.049 264 V CA -0.187 62.144 62.300 0.052 0.000 0.896 264 V CB -0.081 31.770 31.823 0.046 0.000 1.025 264 V HN 0.690 nan 8.190 nan 0.000 0.475 265 L N 4.889 126.154 121.223 0.070 0.000 2.401 265 L HA 0.574 4.927 4.340 0.022 0.000 0.266 265 L C -0.478 176.438 176.870 0.076 0.000 0.991 265 L CA -0.950 53.933 54.840 0.072 0.000 0.818 265 L CB 2.570 44.676 42.059 0.079 0.000 1.321 265 L HN 0.268 nan 8.230 nan 0.000 0.413 266 V N 1.711 121.665 119.914 0.068 0.000 2.427 266 V HA 0.225 4.358 4.120 0.022 0.000 0.268 266 V C -0.186 175.942 176.094 0.058 0.000 1.046 266 V CA -0.056 62.282 62.300 0.063 0.000 0.970 266 V CB 0.558 32.416 31.823 0.057 0.000 1.001 266 V HN 0.773 nan 8.190 nan 0.000 0.476 267 C N 3.121 122.464 119.300 0.071 0.000 2.898 267 C HA 0.482 4.956 4.460 0.022 0.000 0.304 267 C C 0.606 175.655 174.990 0.100 0.000 1.237 267 C CA -0.868 58.195 59.018 0.076 0.000 1.529 267 C CB 1.913 29.719 27.740 0.109 0.000 2.021 267 C HN 0.762 nan 8.230 nan 0.000 0.474 268 S N 1.518 117.280 115.700 0.104 0.000 2.466 268 S HA 0.401 4.885 4.470 0.022 0.000 0.286 268 S C -0.088 174.735 174.600 0.372 0.000 1.221 268 S CA 0.477 58.794 58.200 0.195 0.000 1.091 268 S CB -0.132 63.163 63.200 0.157 0.000 0.956 268 S HN 0.857 nan 8.310 nan 0.000 0.501 269 T N 4.472 119.212 114.554 0.311 0.000 2.900 269 T HA 0.381 4.744 4.350 0.022 0.000 0.295 269 T C -1.359 173.250 174.700 -0.152 0.000 1.044 269 T CA -0.568 61.655 62.100 0.206 0.000 0.995 269 T CB 0.726 69.679 68.868 0.142 0.000 1.072 269 T HN 0.578 nan 8.240 nan 0.000 0.473 270 Y N 4.945 124.810 120.300 -0.726 0.000 2.537 270 Y HA 0.507 5.074 4.550 0.028 0.000 0.339 270 Y C -0.621 175.085 175.900 -0.323 0.000 1.066 270 Y CA -0.308 57.240 58.100 -0.919 0.000 1.357 270 Y CB 0.078 37.945 38.460 -0.989 0.000 1.175 270 Y HN 0.472 nan 8.280 nan 0.000 0.525 271 L N 5.865 126.705 121.223 -0.637 0.000 2.322 271 L HA 0.414 4.767 4.340 0.022 0.000 0.279 271 L C 0.318 176.904 176.870 -0.473 0.000 1.036 271 L CA -0.623 54.001 54.840 -0.360 0.000 0.807 271 L CB 1.802 43.781 42.059 -0.133 0.000 1.226 271 L HN 0.713 nan 8.230 nan 0.000 0.433 272 T N -2.181 112.241 114.554 -0.221 0.000 3.483 272 T HA 0.504 4.867 4.350 0.022 0.000 0.258 272 T C 0.650 175.318 174.700 -0.053 0.000 1.013 272 T CA 0.120 62.135 62.100 -0.142 0.000 1.078 272 T CB 0.704 69.543 68.868 -0.048 0.000 1.111 272 T HN 0.973 nan 8.240 nan 0.000 0.538 273 G N 1.182 109.959 108.800 -0.038 0.000 2.617 273 G HA2 -0.172 3.801 3.960 0.022 0.000 0.197 273 G HA3 -0.172 3.801 3.960 0.022 0.000 0.197 273 G C -0.084 174.826 174.900 0.016 0.000 1.017 273 G CA -0.714 44.383 45.100 -0.005 0.000 0.713 273 G HN 0.629 nan 8.290 nan 0.000 0.481 274 Q N -0.183 119.636 119.800 0.032 0.000 2.315 274 Q HA 0.489 4.843 4.340 0.022 0.000 0.289 274 Q C 0.359 176.481 176.000 0.204 0.000 1.044 274 Q CA 0.333 56.175 55.803 0.064 0.000 0.920 274 Q CB -0.117 28.700 28.738 0.132 0.000 1.214 274 Q HN 0.600 nan 8.270 nan 0.000 0.392 275 Y N 0.583 120.871 120.300 -0.020 0.000 3.825 275 Y HA -0.436 4.127 4.550 0.021 0.000 0.221 275 Y C 0.638 176.579 175.900 0.068 0.000 1.195 275 Y CA 0.816 58.900 58.100 -0.028 0.000 1.699 275 Y CB -1.839 36.580 38.460 -0.068 0.000 1.531 275 Y HN 1.023 nan 8.280 nan 0.000 0.640 276 N N -0.814 117.961 118.700 0.126 0.000 2.721 276 N HA -0.211 4.542 4.740 0.022 0.000 0.249 276 N C -1.023 174.558 175.510 0.118 0.000 1.072 276 N CA 0.854 53.963 53.050 0.099 0.000 0.710 276 N CB -0.732 37.806 38.487 0.084 0.000 0.993 276 N HN 0.210 nan 8.380 nan 0.000 0.547 277 V N 1.495 121.482 119.914 0.123 0.000 2.495 277 V HA 0.445 4.578 4.120 0.022 0.000 0.298 277 V C -0.121 175.964 176.094 -0.015 0.000 1.031 277 V CA -0.726 61.617 62.300 0.071 0.000 0.871 277 V CB 1.996 33.884 31.823 0.109 0.000 0.988 277 V HN 0.246 nan 8.190 nan 0.000 0.432 278 N N 2.966 121.639 118.700 -0.045 0.000 2.269 278 N HA 0.414 5.167 4.740 0.022 0.000 0.304 278 N C 0.102 175.535 175.510 -0.129 0.000 1.072 278 N CA -0.762 52.230 53.050 -0.097 0.000 0.802 278 N CB 1.065 39.528 38.487 -0.039 0.000 1.348 278 N HN 0.787 nan 8.380 nan 0.000 0.484 279 N N 0.480 119.015 118.700 -0.276 0.000 2.714 279 N HA -0.223 4.530 4.740 0.022 0.000 0.253 279 N C -1.629 173.912 175.510 0.051 0.000 1.024 279 N CA 0.258 53.230 53.050 -0.129 0.000 0.726 279 N CB -0.363 38.201 38.487 0.128 0.000 0.908 279 N HN 0.469 nan 8.380 nan 0.000 0.542 280 L N 1.105 122.213 121.223 -0.191 0.000 2.653 280 L HA 0.547 4.900 4.340 0.022 0.000 0.257 280 L C -1.410 175.466 176.870 0.010 0.000 0.969 280 L CA -0.497 54.410 54.840 0.111 0.000 0.869 280 L CB 1.246 43.319 42.059 0.023 0.000 1.439 280 L HN 0.041 nan 8.230 nan 0.000 0.414 281 F N 3.431 123.521 119.950 0.234 0.000 2.411 281 F HA 0.681 5.218 4.527 0.017 0.000 0.355 281 F C 0.107 175.947 175.800 0.065 0.000 1.117 281 F CA -0.232 57.871 58.000 0.171 0.000 1.139 281 F CB 1.601 40.732 39.000 0.219 0.000 1.120 281 F HN 0.228 nan 8.300 nan 0.000 0.493 282 V N 2.978 122.989 119.914 0.162 0.000 2.925 282 V HA 0.755 4.888 4.120 0.022 0.000 0.311 282 V C -0.164 175.978 176.094 0.081 0.000 1.104 282 V CA -0.757 61.585 62.300 0.070 0.000 0.954 282 V CB 2.085 33.882 31.823 -0.043 0.000 1.022 282 V HN 0.763 nan 8.190 nan 0.000 0.427 283 G N 4.691 113.526 108.800 0.058 0.000 2.367 283 G HA2 0.500 4.474 3.960 0.022 0.000 0.282 283 G HA3 0.500 4.474 3.960 0.022 0.000 0.282 283 G C -0.381 174.538 174.900 0.031 0.000 1.140 283 G CA 0.649 45.782 45.100 0.056 0.000 1.088 283 G HN 1.495 nan 8.290 nan 0.000 0.431 284 V N 0.574 120.491 119.914 0.006 0.000 3.078 284 V HA 0.789 4.922 4.120 0.022 0.000 0.311 284 V C -2.805 173.307 176.094 0.029 0.000 1.138 284 V CA -3.152 59.103 62.300 -0.075 0.000 1.007 284 V CB 2.380 34.048 31.823 -0.259 0.000 1.045 284 V HN 0.362 nan 8.190 nan 0.000 0.432 285 P HA 0.363 nan 4.420 nan 0.000 0.267 285 P C -0.428 176.937 177.300 0.108 0.000 1.209 285 P CA 0.185 63.340 63.100 0.091 0.000 0.763 285 P CB 0.851 32.612 31.700 0.102 0.000 0.816 286 V N 1.505 121.478 119.914 0.099 0.000 3.001 286 V HA 0.594 4.727 4.120 0.022 0.000 0.314 286 V C -0.481 175.665 176.094 0.087 0.000 1.099 286 V CA -1.142 61.220 62.300 0.102 0.000 0.989 286 V CB 2.221 34.117 31.823 0.122 0.000 1.040 286 V HN 0.117 nan 8.190 nan 0.000 0.434 287 V N 3.483 123.443 119.914 0.078 0.000 2.383 287 V HA 0.480 4.613 4.120 0.022 0.000 0.275 287 V C 0.016 176.149 176.094 0.065 0.000 1.036 287 V CA -0.143 62.194 62.300 0.061 0.000 0.889 287 V CB 0.950 32.799 31.823 0.044 0.000 0.985 287 V HN 0.715 nan 8.190 nan 0.000 0.459 288 I N 4.333 124.937 120.570 0.056 0.000 2.377 288 I HA 0.785 4.968 4.170 0.022 0.000 0.293 288 I C 0.758 176.865 176.117 -0.016 0.000 0.987 288 I CA 0.129 61.452 61.300 0.038 0.000 1.185 288 I CB 1.730 39.773 38.000 0.072 0.000 1.341 288 I HN 0.781 nan 8.210 nan 0.000 0.455 289 G N 3.979 112.742 108.800 -0.062 0.000 2.846 289 G HA2 0.227 4.200 3.960 0.022 0.000 0.299 289 G HA3 0.227 4.200 3.960 0.022 0.000 0.299 289 G C 0.135 174.880 174.900 -0.258 0.000 1.242 289 G CA -0.470 44.552 45.100 -0.130 0.000 0.800 289 G HN 0.496 nan 8.290 nan 0.000 0.538 290 K N -0.432 119.784 120.400 -0.308 0.000 2.160 290 K HA -0.073 4.261 4.320 0.022 0.000 0.206 290 K C 1.040 177.482 176.600 -0.264 0.000 1.047 290 K CA 1.415 57.443 56.287 -0.431 0.000 0.930 290 K CB 0.017 32.377 32.500 -0.232 0.000 0.720 290 K HN 0.273 nan 8.250 nan 0.000 0.450 291 N N -0.190 118.460 118.700 -0.083 0.000 2.279 291 N HA 0.077 4.830 4.740 0.022 0.000 0.226 291 N C 0.310 175.890 175.510 0.117 0.000 1.126 291 N CA 0.752 53.824 53.050 0.037 0.000 0.846 291 N CB 1.114 39.614 38.487 0.022 0.000 1.050 291 N HN 0.382 nan 8.380 nan 0.000 0.502 292 G N 1.157 110.040 108.800 0.138 0.000 2.509 292 G HA2 -0.275 3.699 3.960 0.022 0.000 0.256 292 G HA3 -0.275 3.699 3.960 0.022 0.000 0.256 292 G C -0.269 174.701 174.900 0.116 0.000 1.152 292 G CA -0.546 44.618 45.100 0.106 0.000 0.951 292 G HN 0.168 nan 8.290 nan 0.000 0.559 293 I N 2.838 123.555 120.570 0.245 0.000 2.372 293 I HA 0.169 4.352 4.170 0.022 0.000 0.298 293 I C 1.447 177.640 176.117 0.126 0.000 1.137 293 I CA 0.608 62.026 61.300 0.196 0.000 1.314 293 I CB 0.037 38.170 38.000 0.221 0.000 1.444 293 I HN 0.660 nan 8.210 nan 0.000 0.541 294 E N 2.978 123.230 120.200 0.087 0.000 2.442 294 E HA 0.030 4.393 4.350 0.022 0.000 0.195 294 E C -0.324 176.310 176.600 0.057 0.000 1.030 294 E CA 0.333 56.769 56.400 0.060 0.000 0.869 294 E CB 0.438 30.158 29.700 0.033 0.000 0.857 294 E HN 0.606 nan 8.360 nan 0.000 0.505 295 D N -1.244 119.197 120.400 0.069 0.000 2.751 295 D HA 0.100 4.754 4.640 0.022 0.000 0.236 295 D C -1.790 174.556 176.300 0.077 0.000 1.196 295 D CA -0.331 53.706 54.000 0.062 0.000 0.741 295 D CB 1.864 42.692 40.800 0.046 0.000 1.474 295 D HN -0.249 nan 8.370 nan 0.000 0.452 296 V N 2.118 122.079 119.914 0.077 0.000 2.417 296 V HA 0.579 4.712 4.120 0.022 0.000 0.291 296 V C -0.092 176.056 176.094 0.090 0.000 1.024 296 V CA -0.713 61.651 62.300 0.105 0.000 0.861 296 V CB 1.642 33.542 31.823 0.128 0.000 0.985 296 V HN 0.439 nan 8.190 nan 0.000 0.436 297 V N 5.580 125.562 119.914 0.113 0.000 2.427 297 V HA 0.442 4.575 4.120 0.022 0.000 0.286 297 V C -0.056 176.099 176.094 0.102 0.000 1.034 297 V CA -0.628 61.720 62.300 0.079 0.000 0.893 297 V CB 1.702 33.569 31.823 0.073 0.000 0.982 297 V HN 0.567 nan 8.190 nan 0.000 0.452 298 I N 5.163 125.709 120.570 -0.040 0.000 2.301 298 I HA 0.258 4.442 4.170 0.022 0.000 0.292 298 I C 0.146 176.206 176.117 -0.096 0.000 1.046 298 I CA -0.323 60.835 61.300 -0.236 0.000 1.282 298 I CB 1.138 38.902 38.000 -0.394 0.000 1.409 298 I HN 0.258 nan 8.210 nan 0.000 0.484 299 V N 6.653 126.589 119.914 0.038 0.000 2.488 299 V HA 0.126 4.259 4.120 0.022 0.000 0.277 299 V C 0.838 176.919 176.094 -0.021 0.000 1.046 299 V CA -0.630 61.703 62.300 0.055 0.000 0.986 299 V CB 1.035 32.935 31.823 0.129 0.000 0.989 299 V HN 0.652 nan 8.190 nan 0.000 0.475 300 N N 5.496 124.178 118.700 -0.030 0.000 2.406 300 N HA 0.182 4.936 4.740 0.022 0.000 0.265 300 N C -0.626 174.877 175.510 -0.011 0.000 1.203 300 N CA 0.057 53.082 53.050 -0.041 0.000 0.945 300 N CB 0.208 38.676 38.487 -0.030 0.000 1.165 300 N HN 0.578 nan 8.380 nan 0.000 0.485 301 L N 1.817 123.029 121.223 -0.019 0.000 2.350 301 L HA 0.271 4.625 4.340 0.022 0.000 0.275 301 L C 1.279 178.155 176.870 0.009 0.000 1.099 301 L CA -0.805 54.035 54.840 0.000 0.000 0.808 301 L CB 0.935 42.985 42.059 -0.015 0.000 1.149 301 L HN 0.501 nan 8.230 nan 0.000 0.442 302 S N -0.040 115.675 115.700 0.026 0.000 2.589 302 S HA 0.007 4.491 4.470 0.022 0.000 0.265 302 S C 0.682 175.301 174.600 0.032 0.000 1.342 302 S CA -0.570 57.648 58.200 0.029 0.000 1.005 302 S CB 0.912 64.136 63.200 0.040 0.000 0.909 302 S HN 0.641 nan 8.310 nan 0.000 0.555 303 D N 0.873 121.291 120.400 0.030 0.000 2.133 303 D HA -0.113 4.540 4.640 0.022 0.000 0.195 303 D C 1.344 177.670 176.300 0.043 0.000 0.997 303 D CA 1.568 55.587 54.000 0.032 0.000 0.840 303 D CB -0.334 40.482 40.800 0.026 0.000 0.947 303 D HN 0.631 nan 8.370 nan 0.000 0.452 304 D N 0.094 120.521 120.400 0.046 0.000 2.149 304 D HA -0.081 4.573 4.640 0.022 0.000 0.201 304 D C 1.929 178.267 176.300 0.064 0.000 0.972 304 D CA 0.637 54.669 54.000 0.053 0.000 0.835 304 D CB -0.109 40.724 40.800 0.056 0.000 0.966 304 D HN 0.393 nan 8.370 nan 0.000 0.476 305 E N 0.499 120.738 120.200 0.065 0.000 2.112 305 E HA -0.060 4.303 4.350 0.022 0.000 0.190 305 E C 1.992 178.660 176.600 0.113 0.000 0.979 305 E CA 0.435 56.883 56.400 0.079 0.000 0.814 305 E CB 0.186 29.924 29.700 0.063 0.000 0.762 305 E HN 0.134 nan 8.360 nan 0.000 0.460 306 K N 0.426 120.880 120.400 0.091 0.000 2.063 306 K HA -0.148 4.186 4.320 0.022 0.000 0.208 306 K C 2.399 179.092 176.600 0.155 0.000 1.048 306 K CA 1.256 57.613 56.287 0.117 0.000 0.928 306 K CB -0.157 32.385 32.500 0.070 0.000 0.713 306 K HN -0.042 nan 8.250 nan 0.000 0.442 307 S N 0.506 116.269 115.700 0.105 0.000 2.368 307 S HA -0.089 4.395 4.470 0.022 0.000 0.224 307 S C 1.876 176.527 174.600 0.085 0.000 1.029 307 S CA 0.708 58.959 58.200 0.084 0.000 0.988 307 S CB -0.073 63.162 63.200 0.058 0.000 0.838 307 S HN 0.111 nan 8.310 nan 0.000 0.462 308 L N 0.739 122.016 121.223 0.090 0.000 2.046 308 L HA 0.055 4.409 4.340 0.022 0.000 0.208 308 L C 2.036 178.959 176.870 0.088 0.000 1.077 308 L CA 1.671 56.554 54.840 0.072 0.000 0.747 308 L CB -1.183 40.915 42.059 0.065 0.000 0.896 308 L HN 0.431 nan 8.230 nan 0.000 0.432 309 F N -0.458 119.489 119.950 -0.005 0.000 2.102 309 F HA -0.246 4.294 4.527 0.021 0.000 0.298 309 F C 2.709 178.504 175.800 -0.008 0.000 1.105 309 F CA 1.751 59.744 58.000 -0.011 0.000 1.239 309 F CB -0.394 38.611 39.000 0.009 0.000 0.991 309 F HN -0.016 nan 8.300 nan 0.000 0.474 310 S N 0.090 115.865 115.700 0.125 0.000 2.372 310 S HA -0.291 4.192 4.470 0.022 0.000 0.227 310 S C 2.117 176.681 174.600 -0.061 0.000 1.044 310 S CA 1.731 59.947 58.200 0.027 0.000 1.050 310 S CB -0.401 62.843 63.200 0.073 0.000 0.901 310 S HN 0.355 nan 8.310 nan 0.000 0.447 311 K N 0.418 120.792 120.400 -0.042 0.000 2.026 311 K HA -0.082 4.251 4.320 0.022 0.000 0.208 311 K C 2.542 179.078 176.600 -0.107 0.000 1.048 311 K CA 1.438 57.691 56.287 -0.056 0.000 0.929 311 K CB -0.371 32.111 32.500 -0.030 0.000 0.713 311 K HN 0.271 nan 8.250 nan 0.000 0.439 312 S N 0.140 115.745 115.700 -0.159 0.000 2.359 312 S HA -0.120 4.363 4.470 0.022 0.000 0.224 312 S C 1.908 176.356 174.600 -0.253 0.000 1.035 312 S CA 1.367 59.440 58.200 -0.212 0.000 1.018 312 S CB -0.188 62.854 63.200 -0.264 0.000 0.876 312 S HN 0.169 nan 8.310 nan 0.000 0.448 313 V N 1.604 121.306 119.914 -0.353 0.000 2.469 313 V HA -0.154 3.979 4.120 0.022 0.000 0.251 313 V C 2.467 178.463 176.094 -0.163 0.000 1.064 313 V CA 2.208 64.329 62.300 -0.298 0.000 1.066 313 V CB -0.754 30.867 31.823 -0.338 0.000 0.667 313 V HN 0.573 nan 8.190 nan 0.000 0.461 314 E N 0.037 120.159 120.200 -0.129 0.000 2.051 314 E HA -0.203 4.160 4.350 0.022 0.000 0.192 314 E C 2.397 178.946 176.600 -0.085 0.000 0.991 314 E CA 1.598 57.947 56.400 -0.086 0.000 0.799 314 E CB -0.112 29.549 29.700 -0.064 0.000 0.748 314 E HN 0.575 nan 8.360 nan 0.000 0.449 315 S N 0.310 115.955 115.700 -0.093 0.000 2.370 315 S HA -0.155 4.329 4.470 0.022 0.000 0.226 315 S C 1.922 176.469 174.600 -0.088 0.000 1.033 315 S CA 1.072 59.221 58.200 -0.084 0.000 1.011 315 S CB -0.216 62.932 63.200 -0.087 0.000 0.852 315 S HN 0.273 nan 8.310 nan 0.000 0.457 316 I N 1.333 121.842 120.570 -0.102 0.000 2.142 316 I HA -0.255 3.929 4.170 0.022 0.000 0.240 316 I C 2.743 178.797 176.117 -0.105 0.000 1.078 316 I CA 1.285 62.529 61.300 -0.093 0.000 1.343 316 I CB -0.456 37.492 38.000 -0.088 0.000 1.046 316 I HN 0.298 nan 8.210 nan 0.000 0.405 317 Q N 0.808 120.545 119.800 -0.104 0.000 2.077 317 Q HA -0.266 4.087 4.340 0.022 0.000 0.206 317 Q C 1.974 177.914 176.000 -0.101 0.000 0.989 317 Q CA 2.380 58.120 55.803 -0.105 0.000 0.853 317 Q CB -0.286 28.405 28.738 -0.079 0.000 0.907 317 Q HN 0.581 nan 8.270 nan 0.000 0.418 318 N N -0.014 118.636 118.700 -0.082 0.000 2.069 318 N HA -0.178 4.576 4.740 0.022 0.000 0.191 318 N C 1.801 177.263 175.510 -0.080 0.000 1.031 318 N CA 0.904 53.911 53.050 -0.071 0.000 0.852 318 N CB -0.133 38.319 38.487 -0.058 0.000 1.018 318 N HN 0.147 nan 8.380 nan 0.000 0.423 319 L N 0.713 121.884 121.223 -0.087 0.000 2.012 319 L HA -0.160 4.193 4.340 0.022 0.000 0.210 319 L C 2.151 178.950 176.870 -0.118 0.000 1.073 319 L CA 1.013 55.799 54.840 -0.090 0.000 0.748 319 L CB -0.334 41.677 42.059 -0.081 0.000 0.891 319 L HN 0.106 nan 8.230 nan 0.000 0.431 320 V N -0.669 119.144 119.914 -0.168 0.000 2.594 320 V HA -0.292 3.841 4.120 0.022 0.000 0.253 320 V C 2.317 178.304 176.094 -0.179 0.000 1.069 320 V CA 1.470 63.610 62.300 -0.268 0.000 1.082 320 V CB -0.354 31.154 31.823 -0.525 0.000 0.680 320 V HN 0.499 nan 8.190 nan 0.000 0.469 321 Q N -0.499 119.228 119.800 -0.122 0.000 2.020 321 Q HA -0.183 4.170 4.340 0.022 0.000 0.198 321 Q C 2.063 178.026 176.000 -0.062 0.000 0.974 321 Q CA 1.655 57.414 55.803 -0.073 0.000 0.829 321 Q CB -0.189 28.515 28.738 -0.057 0.000 0.894 321 Q HN 0.515 nan 8.270 nan 0.000 0.433 322 D N 0.509 120.868 120.400 -0.068 0.000 2.315 322 D HA -0.170 4.484 4.640 0.022 0.000 0.211 322 D C 1.542 177.795 176.300 -0.078 0.000 0.977 322 D CA 0.728 54.689 54.000 -0.064 0.000 0.894 322 D CB 0.002 40.763 40.800 -0.064 0.000 0.910 322 D HN 0.198 nan 8.370 nan 0.000 0.490 323 L N 0.090 121.257 121.223 -0.094 0.000 2.068 323 L HA -0.102 4.251 4.340 0.022 0.000 0.204 323 L C 1.985 178.802 176.870 -0.088 0.000 1.076 323 L CA 1.120 55.883 54.840 -0.129 0.000 0.753 323 L CB 0.039 42.020 42.059 -0.130 0.000 0.910 323 L HN -0.038 nan 8.230 nan 0.000 0.439 324 K N -0.332 120.051 120.400 -0.028 0.000 2.155 324 K HA -0.048 4.285 4.320 0.022 0.000 0.203 324 K C 1.199 177.799 176.600 -0.000 0.000 1.052 324 K CA 0.798 57.095 56.287 0.016 0.000 0.948 324 K CB -0.046 32.479 32.500 0.042 0.000 0.728 324 K HN 0.372 nan 8.250 nan 0.000 0.448 325 S N 0.000 115.689 115.700 -0.018 0.000 2.498 325 S HA 0.000 4.483 4.470 0.022 0.000 0.327 325 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 325 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517