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 3hf1_1_B DATA FIRST_RESID 30 DATA SEQUENCE NEEPLLRKSS RRFVIFPIQY PDIWKMYKQA QASFWTAEEV DLSKDLPHWN DATA SEQUENCE KLKADEKYFI SHILAFFAAS DGIVNENLVE RFSQEVQVPE ARCFYGFQIL DATA SEQUENCE IENVHSEMYS LLIDTYIRDP KKREFLFNAI XXMPYVKKKA DWALRWIADR DATA SEQUENCE KSTFGERVVA FAAVEGVFFS GSFAAIFWLK KRGLMPGLTF SNELISRDEG DATA SEQUENCE LHCDFACLMF QYLVNKPSEE RVREIIVDAV KIEQEFLTEA LPVGLIGMNC DATA SEQUENCE ILMKQYIEFV ADRLLVELGF SKVFQAENPF DFMENISL 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.510 175.510 0.000 0.000 1.280 30 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 30 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 31 E N -0.553 119.656 120.200 0.014 0.000 2.394 31 E HA 0.148 4.516 4.350 0.030 0.000 0.191 31 E C -0.524 176.094 176.600 0.030 0.000 1.044 31 E CA -0.266 56.145 56.400 0.018 0.000 0.939 31 E CB 0.410 30.121 29.700 0.019 0.000 1.089 31 E HN 0.150 nan 8.360 nan 0.000 0.456 32 E N 2.985 123.203 120.200 0.030 0.000 2.223 32 E HA 0.063 4.431 4.350 0.030 0.000 0.282 32 E C -1.507 175.121 176.600 0.048 0.000 1.046 32 E CA -2.622 53.809 56.400 0.053 0.000 0.857 32 E CB 1.414 31.150 29.700 0.060 0.000 1.055 32 E HN 0.103 nan 8.360 nan 0.000 0.409 33 P HA -0.092 nan 4.420 nan 0.000 0.226 33 P C 1.092 178.433 177.300 0.069 0.000 1.153 33 P CA 0.429 63.593 63.100 0.106 0.000 0.777 33 P CB 0.500 32.314 31.700 0.191 0.000 0.794 34 L N -1.205 120.058 121.223 0.065 0.000 2.418 34 L HA 0.118 4.476 4.340 0.030 0.000 0.218 34 L C 2.150 178.982 176.870 -0.064 0.000 1.125 34 L CA 1.244 56.095 54.840 0.018 0.000 0.835 34 L CB -0.445 41.705 42.059 0.152 0.000 0.953 34 L HN -0.118 nan 8.230 nan 0.000 0.454 35 L N -1.816 119.352 121.223 -0.091 0.000 2.966 35 L HA 0.243 4.601 4.340 0.030 0.000 0.262 35 L C 0.467 177.274 176.870 -0.106 0.000 1.165 35 L CA -0.236 54.505 54.840 -0.165 0.000 0.978 35 L CB 0.257 42.158 42.059 -0.263 0.000 1.337 35 L HN -0.085 nan 8.230 nan 0.000 0.563 36 R N 1.164 121.627 120.500 -0.061 0.000 2.308 36 R HA 0.167 4.525 4.340 0.030 0.000 0.305 36 R C 0.738 177.008 176.300 -0.050 0.000 1.053 36 R CA -0.559 55.514 56.100 -0.045 0.000 0.957 36 R CB 1.058 31.348 30.300 -0.017 0.000 1.022 36 R HN -0.083 nan 8.270 nan 0.000 0.461 37 K N 1.130 121.497 120.400 -0.054 0.000 2.362 37 K HA -0.131 4.207 4.320 0.030 0.000 0.202 37 K C 1.339 177.906 176.600 -0.055 0.000 1.045 37 K CA 1.086 57.336 56.287 -0.061 0.000 0.936 37 K CB -0.105 32.360 32.500 -0.059 0.000 0.747 37 K HN 0.455 nan 8.250 nan 0.000 0.467 38 S N 1.281 116.960 115.700 -0.035 0.000 2.462 38 S HA -0.074 4.414 4.470 0.030 0.000 0.243 38 S C 0.699 175.285 174.600 -0.025 0.000 1.003 38 S CA 0.275 58.462 58.200 -0.021 0.000 0.970 38 S CB -0.178 63.022 63.200 -0.001 0.000 0.762 38 S HN 0.261 nan 8.310 nan 0.000 0.510 39 S N 1.406 117.082 115.700 -0.040 0.000 2.571 39 S HA 0.017 4.505 4.470 0.030 0.000 0.298 39 S C 0.646 175.200 174.600 -0.077 0.000 1.280 39 S CA -0.101 58.060 58.200 -0.064 0.000 1.052 39 S CB 0.277 63.422 63.200 -0.091 0.000 0.799 39 S HN 0.401 nan 8.310 nan 0.000 0.501 40 R N 1.723 122.174 120.500 -0.080 0.000 2.924 40 R HA 0.012 4.370 4.340 0.030 0.000 0.272 40 R C 1.527 177.748 176.300 -0.131 0.000 1.012 40 R CA 0.176 56.230 56.100 -0.077 0.000 1.171 40 R CB 0.413 30.668 30.300 -0.075 0.000 1.086 40 R HN 0.656 nan 8.270 nan 0.000 0.489 41 R N 1.442 121.850 120.500 -0.154 0.000 1.177 41 R HA 0.077 4.435 4.340 0.030 0.000 0.084 41 R C 1.730 177.908 176.300 -0.203 0.000 1.117 41 R CA 0.479 56.373 56.100 -0.342 0.000 2.033 41 R CB -1.214 28.769 30.300 -0.529 0.000 0.945 41 R HN 0.577 nan 8.270 nan 0.000 0.717 42 F N 0.493 120.439 119.950 -0.005 0.000 2.259 42 F HA 0.096 4.640 4.527 0.029 0.000 0.298 42 F C 0.872 176.676 175.800 0.006 0.000 1.088 42 F CA 0.576 58.577 58.000 0.002 0.000 1.358 42 F CB 0.109 39.114 39.000 0.007 0.000 1.040 42 F HN -0.124 nan 8.300 nan 0.000 0.505 43 V N 2.018 122.041 119.914 0.182 0.000 2.443 43 V HA 0.160 4.298 4.120 0.030 0.000 0.293 43 V C 0.882 177.005 176.094 0.048 0.000 1.021 43 V CA -0.864 61.514 62.300 0.130 0.000 0.848 43 V CB 1.496 33.404 31.823 0.142 0.000 0.998 43 V HN 0.216 nan 8.190 nan 0.000 0.424 44 I N 0.656 121.213 120.570 -0.023 0.000 2.617 44 I HA 0.179 4.367 4.170 0.030 0.000 0.256 44 I C 0.740 176.628 176.117 -0.382 0.000 1.167 44 I CA 0.979 62.135 61.300 -0.239 0.000 1.469 44 I CB -0.052 37.703 38.000 -0.409 0.000 1.098 44 I HN 0.323 nan 8.210 nan 0.000 0.436 45 F N 2.154 122.014 119.950 -0.150 0.000 2.375 45 F HA 0.462 5.004 4.527 0.025 0.000 0.313 45 F C -1.750 174.006 175.800 -0.074 0.000 1.176 45 F CA -2.137 55.778 58.000 -0.143 0.000 1.142 45 F CB -0.757 38.179 39.000 -0.107 0.000 1.275 45 F HN -0.284 nan 8.300 nan 0.000 0.544 46 P HA -0.038 nan 4.420 nan 0.000 0.265 46 P C -0.384 176.889 177.300 -0.046 0.000 1.187 46 P CA 0.005 63.183 63.100 0.131 0.000 0.766 46 P CB 0.238 31.985 31.700 0.078 0.000 0.820 47 I N 3.365 123.841 120.570 -0.156 0.000 2.752 47 I HA -0.093 4.096 4.170 0.030 0.000 0.289 47 I C 1.602 177.661 176.117 -0.096 0.000 1.197 47 I CA 0.695 61.815 61.300 -0.300 0.000 1.432 47 I CB 0.386 38.136 38.000 -0.418 0.000 1.359 47 I HN 0.472 nan 8.210 nan 0.000 0.571 48 Q N 5.363 125.150 119.800 -0.022 0.000 2.250 48 Q HA 0.028 4.386 4.340 0.030 0.000 0.200 48 Q C -0.334 175.663 176.000 -0.004 0.000 0.941 48 Q CA 1.186 57.014 55.803 0.042 0.000 0.872 48 Q CB 0.147 28.993 28.738 0.180 0.000 0.965 48 Q HN 0.610 nan 8.270 nan 0.000 0.480 49 Y N 1.362 121.632 120.300 -0.049 0.000 2.686 49 Y HA 0.239 4.806 4.550 0.030 0.000 0.331 49 Y C -1.553 174.389 175.900 0.070 0.000 0.996 49 Y CA -2.082 56.025 58.100 0.012 0.000 1.293 49 Y CB 1.524 39.932 38.460 -0.086 0.000 1.092 49 Y HN 0.007 nan 8.280 nan 0.000 0.524 50 P HA -0.116 nan 4.420 nan 0.000 0.229 50 P C 0.724 178.189 177.300 0.276 0.000 1.160 50 P CA 1.067 64.307 63.100 0.232 0.000 0.777 50 P CB 0.654 32.448 31.700 0.157 0.000 0.814 51 D N 0.194 120.749 120.400 0.258 0.000 2.097 51 D HA -0.119 4.539 4.640 0.030 0.000 0.195 51 D C 1.866 178.304 176.300 0.230 0.000 0.989 51 D CA 1.153 55.303 54.000 0.250 0.000 0.827 51 D CB -0.428 40.576 40.800 0.340 0.000 0.966 51 D HN 0.110 nan 8.370 nan 0.000 0.456 52 I N -0.388 120.317 120.570 0.226 0.000 2.400 52 I HA -0.095 4.093 4.170 0.030 0.000 0.248 52 I C 2.297 178.621 176.117 0.345 0.000 1.109 52 I CA 0.299 61.730 61.300 0.219 0.000 1.425 52 I CB -0.298 37.765 38.000 0.105 0.000 1.094 52 I HN 0.193 nan 8.210 nan 0.000 0.425 53 W N 2.491 123.874 121.300 0.138 0.000 2.331 53 W HA -0.294 4.378 4.660 0.021 0.000 0.291 53 W C 2.414 179.057 176.519 0.207 0.000 1.214 53 W CA 1.666 59.108 57.345 0.162 0.000 1.228 53 W CB -0.013 29.507 29.460 0.099 0.000 1.135 53 W HN 0.150 nan 8.180 nan 0.000 0.537 54 K N -0.031 120.532 120.400 0.272 0.000 2.057 54 K HA -0.209 4.130 4.320 0.030 0.000 0.207 54 K C 2.188 178.847 176.600 0.098 0.000 1.049 54 K CA 1.818 58.194 56.287 0.148 0.000 0.931 54 K CB -0.396 32.205 32.500 0.167 0.000 0.714 54 K HN 0.104 nan 8.250 nan 0.000 0.440 55 M N -0.516 119.196 119.600 0.186 0.000 2.229 55 M HA -0.168 4.330 4.480 0.030 0.000 0.264 55 M C 2.047 178.527 176.300 0.300 0.000 1.063 55 M CA 1.270 56.723 55.300 0.256 0.000 1.114 55 M CB -0.462 32.316 32.600 0.297 0.000 1.387 55 M HN 0.197 nan 8.290 nan 0.000 0.420 56 Y N 1.914 122.258 120.300 0.074 0.000 2.163 56 Y HA -0.173 4.394 4.550 0.028 0.000 0.288 56 Y C 2.301 177.957 175.900 -0.407 0.000 1.136 56 Y CA 1.604 59.604 58.100 -0.166 0.000 1.147 56 Y CB -0.169 38.071 38.460 -0.367 0.000 0.987 56 Y HN -0.020 nan 8.280 nan 0.000 0.509 57 K N 0.401 120.509 120.400 -0.488 0.000 2.097 57 K HA -0.229 4.109 4.320 0.030 0.000 0.206 57 K C 2.147 178.526 176.600 -0.368 0.000 1.049 57 K CA 1.634 57.610 56.287 -0.518 0.000 0.933 57 K CB -0.564 31.736 32.500 -0.334 0.000 0.717 57 K HN 0.536 nan 8.250 nan 0.000 0.442 58 Q N 0.302 119.980 119.800 -0.203 0.000 2.084 58 Q HA -0.101 4.257 4.340 0.030 0.000 0.202 58 Q C 1.931 177.822 176.000 -0.181 0.000 0.978 58 Q CA 1.628 57.366 55.803 -0.109 0.000 0.844 58 Q CB -0.064 28.684 28.738 0.016 0.000 0.898 58 Q HN 0.298 nan 8.270 nan 0.000 0.426 59 A N 0.395 123.041 122.820 -0.291 0.000 1.877 59 A HA -0.237 4.101 4.320 0.030 0.000 0.216 59 A C 1.948 178.975 177.584 -0.929 0.000 1.186 59 A CA 1.593 53.341 52.037 -0.482 0.000 0.620 59 A CB -0.586 18.019 19.000 -0.658 0.000 0.822 59 A HN 0.509 nan 8.150 nan 0.000 0.443 60 Q N -0.832 118.244 119.800 -1.206 0.000 2.170 60 Q HA -0.106 4.252 4.340 0.030 0.000 0.203 60 Q C 2.230 177.992 176.000 -0.397 0.000 0.976 60 Q CA 1.241 56.375 55.803 -1.115 0.000 0.858 60 Q CB -0.337 27.869 28.738 -0.887 0.000 0.907 60 Q HN 0.693 nan 8.270 nan 0.000 0.433 61 A N 0.690 123.337 122.820 -0.288 0.000 2.168 61 A HA -0.064 4.274 4.320 0.030 0.000 0.215 61 A C 1.741 179.340 177.584 0.024 0.000 1.152 61 A CA 1.160 53.141 52.037 -0.093 0.000 0.716 61 A CB 0.026 18.975 19.000 -0.085 0.000 0.794 61 A HN 0.330 nan 8.150 nan 0.000 0.465 62 S N -1.166 114.560 115.700 0.043 0.000 2.574 62 S HA 0.320 4.808 4.470 0.030 0.000 0.242 62 S C 0.044 174.864 174.600 0.368 0.000 0.982 62 S CA -0.685 57.615 58.200 0.167 0.000 0.977 62 S CB -0.780 62.495 63.200 0.124 0.000 0.814 62 S HN 0.368 nan 8.310 nan 0.000 0.464 63 F N 4.772 124.864 119.950 0.237 0.000 2.608 63 F HA 0.405 4.949 4.527 0.029 0.000 0.380 63 F C 0.082 176.073 175.800 0.318 0.000 1.083 63 F CA -0.080 58.104 58.000 0.306 0.000 1.266 63 F CB 0.308 39.474 39.000 0.276 0.000 1.076 63 F HN 0.478 nan 8.300 nan 0.000 0.574 64 W N 4.995 125.817 121.300 -0.795 0.000 3.146 64 W HA 0.510 5.187 4.660 0.029 0.000 0.319 64 W C -1.934 174.156 176.519 -0.716 0.000 1.258 64 W CA -0.638 56.341 57.345 -0.610 0.000 1.189 64 W CB 0.453 29.749 29.460 -0.274 0.000 1.412 64 W HN 0.752 nan 8.180 nan 0.000 0.567 65 T N -1.750 112.636 114.554 -0.279 0.000 2.924 65 T HA 0.586 4.955 4.350 0.030 0.000 0.291 65 T C 0.896 175.579 174.700 -0.029 0.000 1.045 65 T CA 0.066 61.955 62.100 -0.351 0.000 1.015 65 T CB 1.932 70.667 68.868 -0.221 0.000 1.103 65 T HN 0.919 nan 8.240 nan 0.000 0.496 66 A N 1.222 123.959 122.820 -0.138 0.000 1.940 66 A HA -0.094 4.244 4.320 0.030 0.000 0.219 66 A C 2.041 179.656 177.584 0.052 0.000 1.176 66 A CA 1.524 53.569 52.037 0.013 0.000 0.631 66 A CB -0.805 18.142 19.000 -0.089 0.000 0.814 66 A HN 0.936 nan 8.150 nan 0.000 0.446 67 E N 0.653 120.861 120.200 0.015 0.000 2.515 67 E HA -0.152 4.216 4.350 0.030 0.000 0.201 67 E C 0.707 177.343 176.600 0.061 0.000 1.071 67 E CA 0.885 57.300 56.400 0.025 0.000 0.880 67 E CB -0.433 29.272 29.700 0.008 0.000 0.828 67 E HN 0.805 nan 8.360 nan 0.000 0.540 68 E N 0.699 120.963 120.200 0.108 0.000 2.479 68 E HA 0.096 4.464 4.350 0.030 0.000 0.193 68 E C -0.237 176.461 176.600 0.163 0.000 1.049 68 E CA -0.015 56.465 56.400 0.134 0.000 0.870 68 E CB 0.864 30.667 29.700 0.173 0.000 0.944 68 E HN -0.020 nan 8.360 nan 0.000 0.492 69 V N 2.455 122.452 119.914 0.138 0.000 2.313 69 V HA 0.069 4.207 4.120 0.030 0.000 0.278 69 V C -0.408 175.740 176.094 0.090 0.000 1.017 69 V CA -0.923 61.470 62.300 0.154 0.000 0.823 69 V CB 1.097 32.960 31.823 0.067 0.000 1.010 69 V HN 0.027 nan 8.190 nan 0.000 0.443 70 D N 4.540 124.988 120.400 0.080 0.000 2.363 70 D HA 0.134 4.793 4.640 0.030 0.000 0.263 70 D C 0.684 177.005 176.300 0.034 0.000 1.258 70 D CA 0.300 54.322 54.000 0.036 0.000 0.907 70 D CB 0.820 41.627 40.800 0.011 0.000 1.107 70 D HN 0.484 nan 8.370 nan 0.000 0.495 71 L N 2.935 124.170 121.223 0.020 0.000 2.667 71 L HA 0.066 4.424 4.340 0.030 0.000 0.232 71 L C 1.920 178.817 176.870 0.046 0.000 1.138 71 L CA -0.049 54.805 54.840 0.023 0.000 0.921 71 L CB -0.099 41.939 42.059 -0.035 0.000 1.180 71 L HN 0.403 nan 8.230 nan 0.000 0.487 72 S N -0.954 114.770 115.700 0.039 0.000 2.595 72 S HA -0.062 4.427 4.470 0.030 0.000 0.235 72 S C 1.485 176.130 174.600 0.075 0.000 0.974 72 S CA 0.568 58.797 58.200 0.048 0.000 0.942 72 S CB -0.112 63.106 63.200 0.031 0.000 0.766 72 S HN 0.428 nan 8.310 nan 0.000 0.536 73 K N -0.105 120.351 120.400 0.093 0.000 2.373 73 K HA 0.184 4.522 4.320 0.030 0.000 0.200 73 K C 0.395 177.128 176.600 0.220 0.000 1.054 73 K CA 0.297 56.668 56.287 0.140 0.000 1.065 73 K CB 0.297 32.866 32.500 0.116 0.000 0.886 73 K HN 0.232 nan 8.250 nan 0.000 0.546 74 D N 1.386 121.904 120.400 0.196 0.000 2.120 74 D HA -0.127 4.532 4.640 0.030 0.000 0.202 74 D C 1.676 178.177 176.300 0.335 0.000 0.972 74 D CA 0.594 54.758 54.000 0.273 0.000 0.837 74 D CB -0.047 40.990 40.800 0.395 0.000 0.989 74 D HN -0.061 nan 8.370 nan 0.000 0.469 75 L N 1.406 122.804 121.223 0.292 0.000 1.997 75 L HA -0.148 4.210 4.340 0.030 0.000 0.216 75 L C -0.927 176.105 176.870 0.270 0.000 1.074 75 L CA 2.167 57.168 54.840 0.269 0.000 0.763 75 L CB -1.471 40.691 42.059 0.172 0.000 0.890 75 L HN 0.095 nan 8.230 nan 0.000 0.434 76 P HA -0.220 nan 4.420 nan 0.000 0.216 76 P C 1.408 178.774 177.300 0.111 0.000 1.150 76 P CA 1.723 64.899 63.100 0.126 0.000 0.837 76 P CB -0.395 31.348 31.700 0.072 0.000 0.786 77 H N -1.380 117.751 119.070 0.102 0.000 2.293 77 H HA -0.140 4.434 4.556 0.031 0.000 0.300 77 H C 2.078 177.450 175.328 0.073 0.000 1.082 77 H CA 1.539 57.627 56.048 0.065 0.000 1.308 77 H CB -0.825 28.976 29.762 0.065 0.000 1.375 77 H HN 0.258 nan 8.280 nan 0.000 0.495 78 W N 2.489 123.814 121.300 0.043 0.000 2.318 78 W HA -0.240 4.438 4.660 0.030 0.000 0.313 78 W C 1.625 178.126 176.519 -0.030 0.000 1.221 78 W CA 1.416 58.714 57.345 -0.077 0.000 1.266 78 W CB -0.355 29.010 29.460 -0.159 0.000 1.150 78 W HN 0.202 nan 8.180 nan 0.000 0.496 79 N N 1.054 119.851 118.700 0.161 0.000 2.149 79 N HA -0.189 4.569 4.740 0.030 0.000 0.188 79 N C 1.449 176.908 175.510 -0.085 0.000 1.019 79 N CA 1.744 54.815 53.050 0.034 0.000 0.857 79 N CB -0.705 37.850 38.487 0.113 0.000 0.997 79 N HN 0.100 nan 8.380 nan 0.000 0.426 80 K N 0.546 120.900 120.400 -0.076 0.000 2.439 80 K HA 0.161 4.499 4.320 0.030 0.000 0.197 80 K C 0.499 177.018 176.600 -0.135 0.000 1.041 80 K CA -0.010 56.217 56.287 -0.100 0.000 0.970 80 K CB -0.059 32.376 32.500 -0.108 0.000 0.773 80 K HN 0.132 nan 8.250 nan 0.000 0.479 81 L N 1.200 122.300 121.223 -0.206 0.000 2.472 81 L HA 0.075 4.433 4.340 0.030 0.000 0.260 81 L C 0.474 177.200 176.870 -0.241 0.000 1.209 81 L CA -0.120 54.572 54.840 -0.247 0.000 0.817 81 L CB 0.548 42.371 42.059 -0.392 0.000 1.106 81 L HN 0.037 nan 8.230 nan 0.000 0.479 82 K N 0.483 120.770 120.400 -0.189 0.000 2.098 82 K HA 0.334 4.672 4.320 0.030 0.000 0.257 82 K C 0.869 177.382 176.600 -0.146 0.000 0.999 82 K CA -0.177 56.025 56.287 -0.142 0.000 0.924 82 K CB 1.125 33.568 32.500 -0.096 0.000 1.028 82 K HN 0.670 nan 8.250 nan 0.000 0.466 83 A N 1.924 124.685 122.820 -0.099 0.000 1.927 83 A HA -0.256 4.082 4.320 0.030 0.000 0.220 83 A C 1.467 179.046 177.584 -0.008 0.000 1.185 83 A CA 2.083 54.085 52.037 -0.059 0.000 0.639 83 A CB -0.421 18.555 19.000 -0.039 0.000 0.820 83 A HN 0.786 nan 8.150 nan 0.000 0.451 84 D N -0.710 119.679 120.400 -0.018 0.000 2.149 84 D HA -0.080 4.578 4.640 0.030 0.000 0.201 84 D C 1.978 178.344 176.300 0.111 0.000 0.972 84 D CA 1.268 55.288 54.000 0.035 0.000 0.835 84 D CB -0.379 40.407 40.800 -0.024 0.000 0.966 84 D HN 0.683 nan 8.370 nan 0.000 0.476 85 E N 1.102 121.311 120.200 0.016 0.000 2.077 85 E HA -0.137 4.231 4.350 0.030 0.000 0.193 85 E C 1.994 178.621 176.600 0.045 0.000 0.989 85 E CA 0.756 57.173 56.400 0.027 0.000 0.800 85 E CB -0.004 29.655 29.700 -0.068 0.000 0.746 85 E HN 0.277 nan 8.360 nan 0.000 0.452 86 K N 0.308 120.621 120.400 -0.145 0.000 2.097 86 K HA -0.171 4.168 4.320 0.030 0.000 0.205 86 K C 2.144 178.847 176.600 0.172 0.000 1.050 86 K CA 1.117 57.218 56.287 -0.309 0.000 0.938 86 K CB -0.258 31.849 32.500 -0.656 0.000 0.718 86 K HN 0.188 nan 8.250 nan 0.000 0.442 87 Y N 0.822 121.181 120.300 0.099 0.000 2.200 87 Y HA -0.226 4.342 4.550 0.030 0.000 0.290 87 Y C 2.073 178.079 175.900 0.177 0.000 1.137 87 Y CA 1.207 59.404 58.100 0.163 0.000 1.163 87 Y CB -0.325 38.160 38.460 0.043 0.000 0.988 87 Y HN 0.002 nan 8.280 nan 0.000 0.518 88 F N 0.327 120.381 119.950 0.174 0.000 2.060 88 F HA -0.201 4.344 4.527 0.030 0.000 0.295 88 F C 2.099 177.976 175.800 0.129 0.000 1.120 88 F CA 2.005 60.062 58.000 0.094 0.000 1.205 88 F CB -0.602 38.454 39.000 0.094 0.000 0.986 88 F HN 0.012 nan 8.300 nan 0.000 0.470 89 I N 0.424 121.198 120.570 0.339 0.000 2.151 89 I HA -0.380 3.808 4.170 0.030 0.000 0.243 89 I C 2.707 178.969 176.117 0.242 0.000 1.080 89 I CA 1.761 63.240 61.300 0.298 0.000 1.339 89 I CB -0.913 37.336 38.000 0.413 0.000 1.039 89 I HN 0.358 nan 8.210 nan 0.000 0.409 90 S N 0.017 115.910 115.700 0.322 0.000 2.382 90 S HA -0.251 4.237 4.470 0.030 0.000 0.228 90 S C 1.888 176.481 174.600 -0.012 0.000 1.027 90 S CA 1.411 59.742 58.200 0.218 0.000 0.991 90 S CB -0.719 62.650 63.200 0.282 0.000 0.823 90 S HN 0.469 nan 8.310 nan 0.000 0.469 91 H N 1.199 120.146 119.070 -0.205 0.000 2.395 91 H HA 0.270 4.844 4.556 0.030 0.000 0.299 91 H C 2.071 177.361 175.328 -0.063 0.000 1.070 91 H CA 1.324 57.218 56.048 -0.256 0.000 1.356 91 H CB -0.388 29.192 29.762 -0.304 0.000 1.401 91 H HN 0.309 nan 8.280 nan 0.000 0.524 92 I N 0.225 120.798 120.570 0.005 0.000 2.208 92 I HA -0.271 3.917 4.170 0.030 0.000 0.245 92 I C 1.796 177.924 176.117 0.019 0.000 1.097 92 I CA 1.266 62.563 61.300 -0.005 0.000 1.363 92 I CB -0.247 37.628 38.000 -0.209 0.000 1.051 92 I HN 0.248 nan 8.210 nan 0.000 0.413 93 L N 0.274 121.552 121.223 0.092 0.000 2.141 93 L HA -0.174 4.185 4.340 0.030 0.000 0.209 93 L C 2.770 179.663 176.870 0.039 0.000 1.094 93 L CA 1.135 56.055 54.840 0.134 0.000 0.763 93 L CB -0.632 41.540 42.059 0.188 0.000 0.908 93 L HN 0.218 nan 8.230 nan 0.000 0.437 94 A N -0.365 122.387 122.820 -0.113 0.000 1.930 94 A HA -0.152 4.186 4.320 0.030 0.000 0.217 94 A C 2.041 179.536 177.584 -0.149 0.000 1.175 94 A CA 1.216 53.102 52.037 -0.252 0.000 0.627 94 A CB -0.643 17.784 19.000 -0.955 0.000 0.815 94 A HN 0.308 nan 8.150 nan 0.000 0.443 95 F N -1.788 118.126 119.950 -0.060 0.000 2.163 95 F HA -0.042 4.503 4.527 0.030 0.000 0.297 95 F C 2.044 177.791 175.800 -0.088 0.000 1.094 95 F CA 0.885 58.869 58.000 -0.028 0.000 1.290 95 F CB -0.318 38.705 39.000 0.038 0.000 1.017 95 F HN 0.195 nan 8.300 nan 0.000 0.483 96 F N 0.457 120.280 119.950 -0.212 0.000 2.069 96 F HA -0.236 4.310 4.527 0.031 0.000 0.298 96 F C 2.536 178.130 175.800 -0.343 0.000 1.113 96 F CA 1.021 58.567 58.000 -0.755 0.000 1.214 96 F CB -1.400 36.681 39.000 -1.531 0.000 0.978 96 F HN -0.067 nan 8.300 nan 0.000 0.474 97 A N 0.265 123.102 122.820 0.029 0.000 1.870 97 A HA -0.269 4.069 4.320 0.030 0.000 0.219 97 A C 2.406 180.072 177.584 0.136 0.000 1.224 97 A CA 2.790 54.918 52.037 0.151 0.000 0.650 97 A CB -1.584 17.546 19.000 0.217 0.000 0.836 97 A HN 0.366 nan 8.150 nan 0.000 0.454 98 A N -1.686 121.215 122.820 0.135 0.000 2.125 98 A HA 0.031 4.370 4.320 0.030 0.000 0.219 98 A C 2.316 179.965 177.584 0.108 0.000 1.156 98 A CA 2.124 54.220 52.037 0.099 0.000 0.671 98 A CB -0.485 18.570 19.000 0.093 0.000 0.794 98 A HN 0.486 nan 8.150 nan 0.000 0.459 99 S N -1.466 114.332 115.700 0.164 0.000 2.438 99 S HA 0.113 4.601 4.470 0.030 0.000 0.220 99 S C 2.076 176.810 174.600 0.223 0.000 1.045 99 S CA 0.886 59.204 58.200 0.197 0.000 0.940 99 S CB -0.688 62.728 63.200 0.360 0.000 0.863 99 S HN 0.796 nan 8.310 nan 0.000 0.539 100 D N 1.014 121.579 120.400 0.276 0.000 2.220 100 D HA -0.126 4.532 4.640 0.030 0.000 0.198 100 D C 1.858 178.286 176.300 0.214 0.000 1.001 100 D CA 1.635 55.817 54.000 0.303 0.000 0.875 100 D CB -1.236 nan 40.800 nan 0.000 0.921 100 D HN 0.505 nan 8.370 nan 0.000 0.454 101 G N 0.019 108.914 108.800 0.158 0.000 2.650 101 G HA2 0.225 4.203 3.960 0.030 0.000 0.214 101 G HA3 0.225 4.203 3.960 0.030 0.000 0.214 101 G C 1.677 176.627 174.900 0.083 0.000 1.136 101 G CA 0.922 46.080 45.100 0.098 0.000 0.789 101 G HN 0.851 nan 8.290 nan 0.000 0.536 102 I N -2.172 118.457 120.570 0.099 0.000 3.265 102 I HA 0.167 4.355 4.170 0.030 0.000 0.282 102 I C 1.673 177.858 176.117 0.113 0.000 1.207 102 I CA 0.176 61.525 61.300 0.082 0.000 1.449 102 I CB 0.109 38.147 38.000 0.063 0.000 1.121 102 I HN -0.130 nan 8.210 nan 0.000 0.442 103 V N 2.358 122.369 119.914 0.161 0.000 3.488 103 V HA -0.095 4.043 4.120 0.030 0.000 0.273 103 V C 1.618 177.833 176.094 0.203 0.000 1.209 103 V CA 1.627 64.060 62.300 0.221 0.000 1.179 103 V CB -1.930 30.069 31.823 0.294 0.000 0.842 103 V HN 0.547 nan 8.190 nan 0.000 0.515 104 N N -0.364 118.416 118.700 0.133 0.000 2.414 104 N HA 0.014 4.773 4.740 0.030 0.000 0.177 104 N C 1.551 177.096 175.510 0.058 0.000 1.062 104 N CA 0.081 53.185 53.050 0.091 0.000 0.890 104 N CB 0.278 38.798 38.487 0.055 0.000 1.070 104 N HN 0.501 nan 8.380 nan 0.000 0.454 105 E N 0.757 120.988 120.200 0.053 0.000 2.478 105 E HA -0.115 4.253 4.350 0.030 0.000 0.198 105 E C 0.967 177.577 176.600 0.016 0.000 1.046 105 E CA 0.495 56.909 56.400 0.024 0.000 0.870 105 E CB 0.043 29.755 29.700 0.020 0.000 0.818 105 E HN 0.281 nan 8.360 nan 0.000 0.527 106 N N 0.280 119.013 118.700 0.055 0.000 2.402 106 N HA -0.014 4.744 4.740 0.030 0.000 0.174 106 N C 1.527 177.045 175.510 0.013 0.000 1.027 106 N CA 0.466 53.548 53.050 0.052 0.000 0.891 106 N CB 0.219 38.812 38.487 0.175 0.000 1.016 106 N HN 0.049 nan 8.380 nan 0.000 0.439 107 L N -0.533 120.715 121.223 0.042 0.000 2.084 107 L HA 0.047 4.405 4.340 0.030 0.000 0.202 107 L C 2.123 178.957 176.870 -0.059 0.000 1.074 107 L CA 0.520 55.345 54.840 -0.023 0.000 0.757 107 L CB -0.535 41.538 42.059 0.024 0.000 0.918 107 L HN -0.014 nan 8.230 nan 0.000 0.444 108 V N -0.198 119.703 119.914 -0.021 0.000 2.255 108 V HA -0.261 3.877 4.120 0.030 0.000 0.247 108 V C 2.214 178.278 176.094 -0.049 0.000 1.051 108 V CA 1.730 64.016 62.300 -0.024 0.000 1.018 108 V CB -0.440 31.376 31.823 -0.012 0.000 0.641 108 V HN 0.428 nan 8.190 nan 0.000 0.445 109 E N -0.810 119.351 120.200 -0.064 0.000 2.489 109 E HA 0.049 4.417 4.350 0.030 0.000 0.193 109 E C 1.848 178.365 176.600 -0.138 0.000 1.057 109 E CA 0.259 56.609 56.400 -0.083 0.000 0.866 109 E CB 0.349 30.009 29.700 -0.067 0.000 0.916 109 E HN 0.643 nan 8.360 nan 0.000 0.500 110 R N -1.308 119.069 120.500 -0.204 0.000 3.901 110 R HA 0.195 4.553 4.340 0.030 0.000 0.145 110 R C 1.942 178.009 176.300 -0.389 0.000 1.166 110 R CA -0.126 55.763 56.100 -0.352 0.000 1.031 110 R CB -0.610 29.359 30.300 -0.551 0.000 1.380 110 R HN -0.038 nan 8.270 nan 0.000 0.464 111 F N 3.021 122.807 119.950 -0.272 0.000 2.216 111 F HA -0.120 4.425 4.527 0.032 0.000 0.300 111 F C 2.688 178.266 175.800 -0.369 0.000 1.085 111 F CA 1.704 59.430 58.000 -0.455 0.000 1.326 111 F CB -0.421 37.914 39.000 -1.108 0.000 1.027 111 F HN 0.155 nan 8.300 nan 0.000 0.497 112 S N -0.722 114.921 115.700 -0.096 0.000 2.461 112 S HA -0.106 4.382 4.470 0.030 0.000 0.228 112 S C 1.579 176.222 174.600 0.071 0.000 1.005 112 S CA 0.663 58.925 58.200 0.103 0.000 0.942 112 S CB -0.347 62.901 63.200 0.079 0.000 0.776 112 S HN 0.523 nan 8.310 nan 0.000 0.514 113 Q N 1.062 120.854 119.800 -0.013 0.000 2.389 113 Q HA 0.176 4.534 4.340 0.030 0.000 0.201 113 Q C 1.962 177.924 176.000 -0.064 0.000 0.956 113 Q CA 0.374 56.155 55.803 -0.037 0.000 0.871 113 Q CB -0.394 28.306 28.738 -0.064 0.000 0.990 113 Q HN 0.540 nan 8.270 nan 0.000 0.554 114 E N 1.255 121.383 120.200 -0.120 0.000 2.086 114 E HA -0.142 4.226 4.350 0.030 0.000 0.205 114 E C 0.508 177.001 176.600 -0.178 0.000 1.027 114 E CA 1.150 57.432 56.400 -0.196 0.000 0.830 114 E CB -0.107 29.406 29.700 -0.311 0.000 0.751 114 E HN 0.042 nan 8.360 nan 0.000 0.456 115 V N 2.009 121.894 119.914 -0.049 0.000 2.655 115 V HA -0.083 4.055 4.120 0.030 0.000 0.300 115 V C 1.004 177.094 176.094 -0.007 0.000 1.044 115 V CA 0.345 62.659 62.300 0.024 0.000 1.095 115 V CB 1.261 33.259 31.823 0.293 0.000 0.952 115 V HN 0.235 nan 8.190 nan 0.000 0.485 116 Q N 1.862 121.628 119.800 -0.056 0.000 2.402 116 Q HA 0.186 4.544 4.340 0.030 0.000 0.231 116 Q C 0.488 176.426 176.000 -0.104 0.000 0.888 116 Q CA 0.146 55.905 55.803 -0.074 0.000 0.938 116 Q CB 0.332 29.018 28.738 -0.087 0.000 1.086 116 Q HN 0.605 nan 8.270 nan 0.000 0.543 117 V N 6.051 125.870 119.914 -0.158 0.000 2.475 117 V HA -0.072 4.066 4.120 0.030 0.000 0.292 117 V C -1.044 174.928 176.094 -0.203 0.000 1.003 117 V CA -0.161 61.965 62.300 -0.291 0.000 1.120 117 V CB 0.209 31.694 31.823 -0.564 0.000 0.937 117 V HN 0.168 nan 8.190 nan 0.000 0.476 118 P HA -0.217 nan 4.420 nan 0.000 0.216 118 P C 1.273 178.517 177.300 -0.093 0.000 1.154 118 P CA 1.499 64.524 63.100 -0.126 0.000 0.865 118 P CB 0.520 32.130 31.700 -0.149 0.000 0.789 119 E N 0.428 120.568 120.200 -0.101 0.000 2.049 119 E HA -0.163 4.205 4.350 0.030 0.000 0.198 119 E C 2.405 179.017 176.600 0.019 0.000 1.007 119 E CA 1.945 58.387 56.400 0.069 0.000 0.809 119 E CB -1.269 28.489 29.700 0.097 0.000 0.749 119 E HN 0.252 nan 8.360 nan 0.000 0.450 120 A N 1.172 123.976 122.820 -0.027 0.000 1.933 120 A HA -0.205 4.133 4.320 0.030 0.000 0.218 120 A C 1.980 179.551 177.584 -0.022 0.000 1.175 120 A CA 1.491 53.559 52.037 0.052 0.000 0.628 120 A CB -0.386 18.648 19.000 0.056 0.000 0.814 120 A HN 0.070 nan 8.150 nan 0.000 0.444 121 R N -0.494 120.029 120.500 0.039 0.000 2.096 121 R HA -0.149 4.209 4.340 0.030 0.000 0.235 121 R C 2.229 178.531 176.300 0.004 0.000 1.127 121 R CA 1.573 57.732 56.100 0.099 0.000 0.968 121 R CB -1.330 28.997 30.300 0.045 0.000 0.861 121 R HN 0.595 nan 8.270 nan 0.000 0.440 122 C N 0.520 119.718 119.300 -0.170 0.000 2.429 122 C HA -0.100 4.378 4.460 0.030 0.000 0.277 122 C C 2.531 177.332 174.990 -0.315 0.000 1.262 122 C CA 0.260 58.996 59.018 -0.469 0.000 1.733 122 C CB -1.151 25.875 27.740 -1.189 0.000 2.010 122 C HN 0.416 nan 8.230 nan 0.000 0.483 123 F N 0.398 120.118 119.950 -0.383 0.000 2.075 123 F HA -0.184 4.360 4.527 0.028 0.000 0.297 123 F C 2.263 177.917 175.800 -0.243 0.000 1.113 123 F CA 1.703 59.534 58.000 -0.281 0.000 1.218 123 F CB -0.765 37.703 39.000 -0.886 0.000 0.984 123 F HN 0.320 nan 8.300 nan 0.000 0.472 124 Y N -0.116 120.241 120.300 0.095 0.000 2.315 124 Y HA -0.178 4.392 4.550 0.033 0.000 0.288 124 Y C 2.644 178.536 175.900 -0.013 0.000 1.154 124 Y CA 0.477 58.609 58.100 0.054 0.000 1.229 124 Y CB -0.895 37.646 38.460 0.134 0.000 0.980 124 Y HN 0.214 nan 8.280 nan 0.000 0.540 125 G N -0.778 108.110 108.800 0.147 0.000 2.403 125 G HA2 -0.268 3.710 3.960 0.030 0.000 0.216 125 G HA3 -0.268 3.710 3.960 0.030 0.000 0.216 125 G C 1.381 176.312 174.900 0.052 0.000 1.154 125 G CA 0.438 45.596 45.100 0.097 0.000 0.784 125 G HN 0.418 nan 8.290 nan 0.000 0.538 126 F N 0.781 120.693 119.950 -0.063 0.000 2.325 126 F HA 0.079 4.627 4.527 0.035 0.000 0.299 126 F C 2.779 178.444 175.800 -0.226 0.000 1.090 126 F CA 1.498 59.419 58.000 -0.130 0.000 1.392 126 F CB 0.117 39.008 39.000 -0.182 0.000 1.053 126 F HN 0.229 nan 8.300 nan 0.000 0.521 127 Q N 0.558 120.264 119.800 -0.157 0.000 2.079 127 Q HA -0.187 4.172 4.340 0.030 0.000 0.200 127 Q C 2.230 178.143 176.000 -0.146 0.000 0.974 127 Q CA 2.088 57.742 55.803 -0.250 0.000 0.840 127 Q CB -0.230 28.285 28.738 -0.372 0.000 0.898 127 Q HN 0.527 nan 8.270 nan 0.000 0.430 128 I N 0.676 121.192 120.570 -0.089 0.000 2.151 128 I HA -0.307 3.881 4.170 0.030 0.000 0.243 128 I C 2.331 178.351 176.117 -0.162 0.000 1.080 128 I CA 0.803 62.057 61.300 -0.077 0.000 1.339 128 I CB -0.392 37.585 38.000 -0.039 0.000 1.039 128 I HN 0.358 nan 8.210 nan 0.000 0.409 129 L N 0.871 121.943 121.223 -0.252 0.000 1.970 129 L HA -0.229 4.129 4.340 0.030 0.000 0.212 129 L C 2.368 178.995 176.870 -0.404 0.000 1.071 129 L CA 1.972 56.605 54.840 -0.345 0.000 0.751 129 L CB -0.776 40.975 42.059 -0.514 0.000 0.889 129 L HN 0.086 nan 8.230 nan 0.000 0.432 130 I N 0.316 120.611 120.570 -0.459 0.000 2.145 130 I HA -0.295 3.893 4.170 0.030 0.000 0.244 130 I C 2.593 178.318 176.117 -0.654 0.000 1.075 130 I CA 1.503 62.495 61.300 -0.513 0.000 1.332 130 I CB -1.278 36.579 38.000 -0.238 0.000 1.033 130 I HN 0.445 nan 8.210 nan 0.000 0.410 131 E N 0.390 120.341 120.200 -0.415 0.000 2.130 131 E HA -0.226 4.142 4.350 0.030 0.000 0.196 131 E C 1.883 178.360 176.600 -0.206 0.000 0.998 131 E CA 1.209 57.433 56.400 -0.293 0.000 0.806 131 E CB -0.649 29.028 29.700 -0.037 0.000 0.738 131 E HN 0.660 nan 8.360 nan 0.000 0.459 132 N N 0.200 118.770 118.700 -0.217 0.000 2.142 132 N HA -0.106 4.653 4.740 0.030 0.000 0.186 132 N C 1.952 177.328 175.510 -0.224 0.000 1.023 132 N CA 0.861 53.808 53.050 -0.171 0.000 0.852 132 N CB 0.108 38.495 38.487 -0.167 0.000 0.998 132 N HN -0.055 nan 8.380 nan 0.000 0.424 133 V N 1.308 120.997 119.914 -0.374 0.000 2.490 133 V HA -0.241 3.897 4.120 0.030 0.000 0.250 133 V C 1.704 177.594 176.094 -0.340 0.000 1.061 133 V CA 1.622 63.632 62.300 -0.484 0.000 1.064 133 V CB -0.685 30.613 31.823 -0.875 0.000 0.670 133 V HN 0.423 nan 8.190 nan 0.000 0.461 134 H N -0.573 118.283 119.070 -0.357 0.000 2.321 134 H HA -0.129 4.444 4.556 0.030 0.000 0.300 134 H C 2.555 177.734 175.328 -0.248 0.000 1.087 134 H CA 1.326 57.192 56.048 -0.303 0.000 1.319 134 H CB 0.044 29.749 29.762 -0.095 0.000 1.379 134 H HN 0.399 nan 8.280 nan 0.000 0.501 135 S N 0.401 116.137 115.700 0.062 0.000 2.368 135 S HA -0.189 4.300 4.470 0.030 0.000 0.225 135 S C 1.955 176.559 174.600 0.006 0.000 1.030 135 S CA 1.161 59.422 58.200 0.102 0.000 0.999 135 S CB -0.139 63.104 63.200 0.071 0.000 0.844 135 S HN 0.444 nan 8.310 nan 0.000 0.459 136 E N 0.784 120.937 120.200 -0.079 0.000 2.049 136 E HA -0.184 4.184 4.350 0.030 0.000 0.198 136 E C 2.117 178.654 176.600 -0.106 0.000 1.007 136 E CA 1.187 57.528 56.400 -0.099 0.000 0.809 136 E CB -0.109 29.504 29.700 -0.146 0.000 0.749 136 E HN 0.285 nan 8.360 nan 0.000 0.450 137 M N -0.264 119.234 119.600 -0.171 0.000 2.080 137 M HA -0.200 4.298 4.480 0.030 0.000 0.260 137 M C 2.149 178.342 176.300 -0.179 0.000 1.068 137 M CA 1.553 56.732 55.300 -0.201 0.000 1.109 137 M CB -0.811 31.626 32.600 -0.271 0.000 1.342 137 M HN 0.257 nan 8.290 nan 0.000 0.405 138 Y N -0.076 120.199 120.300 -0.041 0.000 2.293 138 Y HA -0.107 4.461 4.550 0.030 0.000 0.291 138 Y C 2.737 178.624 175.900 -0.023 0.000 1.137 138 Y CA 1.157 59.242 58.100 -0.025 0.000 1.202 138 Y CB -1.069 37.404 38.460 0.021 0.000 0.990 138 Y HN 0.264 nan 8.280 nan 0.000 0.537 139 S N -0.462 115.294 115.700 0.094 0.000 2.362 139 S HA -0.102 4.386 4.470 0.030 0.000 0.221 139 S C 1.983 176.558 174.600 -0.041 0.000 1.032 139 S CA 0.642 58.858 58.200 0.026 0.000 0.973 139 S CB -0.517 62.678 63.200 -0.009 0.000 0.849 139 S HN 0.190 nan 8.310 nan 0.000 0.465 140 L N 1.778 122.958 121.223 -0.073 0.000 2.079 140 L HA -0.033 4.325 4.340 0.030 0.000 0.210 140 L C 2.040 178.788 176.870 -0.203 0.000 1.081 140 L CA 1.493 56.262 54.840 -0.118 0.000 0.752 140 L CB -1.011 40.981 42.059 -0.111 0.000 0.896 140 L HN 0.301 nan 8.230 nan 0.000 0.433 141 L N -1.712 119.384 121.223 -0.212 0.000 2.056 141 L HA -0.208 4.150 4.340 0.030 0.000 0.207 141 L C 2.368 178.962 176.870 -0.460 0.000 1.078 141 L CA 0.671 55.254 54.840 -0.427 0.000 0.749 141 L CB -0.437 41.501 42.059 -0.201 0.000 0.901 141 L HN 0.177 nan 8.230 nan 0.000 0.433 142 I N 0.048 120.530 120.570 -0.147 0.000 2.142 142 I HA -0.310 3.878 4.170 0.030 0.000 0.240 142 I C 2.214 178.261 176.117 -0.116 0.000 1.078 142 I CA 1.756 63.023 61.300 -0.056 0.000 1.343 142 I CB -1.099 36.953 38.000 0.086 0.000 1.046 142 I HN 0.312 nan 8.210 nan 0.000 0.405 143 D N 0.769 121.104 120.400 -0.108 0.000 2.182 143 D HA -0.182 4.476 4.640 0.030 0.000 0.201 143 D C 2.068 178.279 176.300 -0.148 0.000 0.986 143 D CA 1.993 55.933 54.000 -0.100 0.000 0.847 143 D CB 0.218 40.967 40.800 -0.085 0.000 0.942 143 D HN 0.446 nan 8.370 nan 0.000 0.467 144 T N -2.835 111.562 114.554 -0.263 0.000 3.009 144 T HA -0.075 4.293 4.350 0.030 0.000 0.258 144 T C 1.568 176.124 174.700 -0.239 0.000 1.063 144 T CA 0.545 62.484 62.100 -0.269 0.000 1.139 144 T CB -0.396 68.259 68.868 -0.355 0.000 0.890 144 T HN 0.103 nan 8.240 nan 0.000 0.471 145 Y N 1.229 121.304 120.300 -0.375 0.000 2.343 145 Y HA 0.446 5.014 4.550 0.030 0.000 0.294 145 Y C 1.251 176.755 175.900 -0.660 0.000 1.122 145 Y CA -1.572 56.044 58.100 -0.806 0.000 1.173 145 Y CB -0.107 37.620 38.460 -1.221 0.000 1.077 145 Y HN 0.155 nan 8.280 nan 0.000 0.542 146 I N 3.945 124.404 120.570 -0.184 0.000 2.293 146 I HA 0.066 4.254 4.170 0.030 0.000 0.299 146 I C 1.332 177.440 176.117 -0.015 0.000 1.153 146 I CA -0.092 61.179 61.300 -0.048 0.000 1.302 146 I CB 0.057 38.068 38.000 0.019 0.000 1.460 146 I HN 0.363 nan 8.210 nan 0.000 0.552 147 R N 4.584 125.090 120.500 0.010 0.000 2.122 147 R HA -0.185 4.173 4.340 0.030 0.000 0.236 147 R C 0.290 176.606 176.300 0.027 0.000 1.129 147 R CA 1.507 57.621 56.100 0.024 0.000 0.925 147 R CB -0.444 29.893 30.300 0.061 0.000 0.850 147 R HN 0.601 nan 8.270 nan 0.000 0.431 148 D N -0.409 120.017 120.400 0.043 0.000 2.658 148 D HA 0.230 4.888 4.640 0.030 0.000 0.243 148 D C -2.253 174.079 176.300 0.053 0.000 1.159 148 D CA -2.324 51.700 54.000 0.040 0.000 1.084 148 D CB -0.120 40.703 40.800 0.039 0.000 1.227 148 D HN -0.174 nan 8.370 nan 0.000 0.636 149 P HA 0.226 nan 4.420 nan 0.000 0.254 149 P C 0.631 177.989 177.300 0.096 0.000 1.494 149 P CA 0.131 63.272 63.100 0.068 0.000 0.961 149 P CB 0.195 31.925 31.700 0.050 0.000 1.493 150 K N 1.487 121.944 120.400 0.094 0.000 2.442 150 K HA -0.190 4.149 4.320 0.030 0.000 0.200 150 K C 1.426 178.129 176.600 0.171 0.000 1.045 150 K CA 1.299 57.659 56.287 0.121 0.000 0.937 150 K CB 0.164 32.721 32.500 0.095 0.000 0.757 150 K HN 0.205 nan 8.250 nan 0.000 0.474 151 K N -0.161 120.337 120.400 0.163 0.000 2.020 151 K HA -0.071 4.268 4.320 0.030 0.000 0.206 151 K C 1.897 178.736 176.600 0.399 0.000 1.038 151 K CA 0.504 56.934 56.287 0.239 0.000 0.947 151 K CB -0.329 32.320 32.500 0.248 0.000 0.744 151 K HN 0.004 nan 8.250 nan 0.000 0.442 152 R N 0.683 121.324 120.500 0.235 0.000 2.280 152 R HA -0.002 4.356 4.340 0.030 0.000 0.207 152 R C 2.202 178.598 176.300 0.159 0.000 1.043 152 R CA 0.806 56.988 56.100 0.138 0.000 1.006 152 R CB 0.046 30.351 30.300 0.008 0.000 0.885 152 R HN 0.380 nan 8.270 nan 0.000 0.467 153 E N -0.173 120.139 120.200 0.185 0.000 2.110 153 E HA -0.049 4.320 4.350 0.030 0.000 0.193 153 E C 0.849 177.579 176.600 0.216 0.000 0.950 153 E CA 0.917 57.421 56.400 0.173 0.000 0.840 153 E CB 0.191 29.990 29.700 0.164 0.000 0.809 153 E HN 0.248 nan 8.360 nan 0.000 0.465 154 F N -0.089 119.898 119.950 0.062 0.000 2.577 154 F HA 0.114 4.660 4.527 0.030 0.000 0.282 154 F C 1.836 177.608 175.800 -0.047 0.000 0.957 154 F CA 0.043 58.062 58.000 0.031 0.000 1.168 154 F CB -0.343 38.685 39.000 0.046 0.000 0.958 154 F HN 0.024 nan 8.300 nan 0.000 0.702 155 L N 1.042 122.283 121.223 0.029 0.000 1.991 155 L HA -0.195 4.164 4.340 0.030 0.000 0.221 155 L C 0.529 177.022 176.870 -0.627 0.000 1.079 155 L CA 2.167 56.750 54.840 -0.427 0.000 0.778 155 L CB -1.146 40.610 42.059 -0.505 0.000 0.893 155 L HN 0.145 nan 8.230 nan 0.000 0.437 156 F N 0.256 120.083 119.950 -0.205 0.000 2.759 156 F HA 0.260 4.805 4.527 0.030 0.000 0.322 156 F C 0.961 176.660 175.800 -0.168 0.000 1.199 156 F CA -0.261 57.614 58.000 -0.209 0.000 1.272 156 F CB -0.633 38.277 39.000 -0.151 0.000 1.467 156 F HN 0.155 nan 8.300 nan 0.000 0.561 157 N N 0.296 118.920 118.700 -0.127 0.000 2.171 157 N HA 0.157 4.916 4.740 0.030 0.000 0.212 157 N C 1.621 177.062 175.510 -0.115 0.000 1.184 157 N CA 0.245 53.231 53.050 -0.106 0.000 0.888 157 N CB 0.560 38.962 38.487 -0.140 0.000 1.038 157 N HN 0.298 nan 8.380 nan 0.000 0.517 158 A N 0.479 123.194 122.820 -0.175 0.000 2.208 158 A HA 0.130 4.468 4.320 0.030 0.000 0.209 158 A C 0.934 178.502 177.584 -0.027 0.000 1.161 158 A CA 0.204 52.189 52.037 -0.088 0.000 0.782 158 A CB -0.113 18.811 19.000 -0.126 0.000 0.816 158 A HN 0.002 nan 8.150 nan 0.000 0.477 163 P HA -0.043 nan 4.420 nan 0.000 0.231 163 P C 1.118 178.514 177.300 0.159 0.000 1.168 163 P CA 1.043 64.231 63.100 0.147 0.000 0.779 163 P CB -0.010 31.767 31.700 0.129 0.000 0.844 164 Y N 1.086 121.370 120.300 -0.027 0.000 2.070 164 Y HA -0.230 4.338 4.550 0.030 0.000 0.280 164 Y C 2.448 178.239 175.900 -0.182 0.000 1.148 164 Y CA 1.105 59.072 58.100 -0.222 0.000 1.125 164 Y CB -0.620 37.428 38.460 -0.686 0.000 0.975 164 Y HN -0.239 nan 8.280 nan 0.000 0.492 165 V N 0.717 120.564 119.914 -0.112 0.000 2.380 165 V HA -0.323 3.815 4.120 0.030 0.000 0.251 165 V C 2.251 178.294 176.094 -0.085 0.000 1.063 165 V CA 2.602 64.820 62.300 -0.138 0.000 1.055 165 V CB -0.528 31.364 31.823 0.115 0.000 0.657 165 V HN 0.476 nan 8.190 nan 0.000 0.455 166 K N 0.629 121.036 120.400 0.012 0.000 1.980 166 K HA -0.120 4.218 4.320 0.030 0.000 0.208 166 K C 2.166 178.800 176.600 0.056 0.000 1.043 166 K CA 1.961 58.271 56.287 0.039 0.000 0.938 166 K CB -0.542 31.999 32.500 0.068 0.000 0.724 166 K HN 0.450 nan 8.250 nan 0.000 0.438 167 K N 0.506 120.959 120.400 0.088 0.000 2.218 167 K HA -0.189 4.149 4.320 0.030 0.000 0.205 167 K C 2.144 178.857 176.600 0.188 0.000 1.046 167 K CA 1.440 57.818 56.287 0.152 0.000 0.933 167 K CB -0.092 32.511 32.500 0.172 0.000 0.728 167 K HN 0.140 nan 8.250 nan 0.000 0.454 168 K N 0.648 121.068 120.400 0.033 0.000 1.984 168 K HA -0.107 4.231 4.320 0.030 0.000 0.209 168 K C 2.207 178.852 176.600 0.076 0.000 1.046 168 K CA 1.177 57.412 56.287 -0.088 0.000 0.934 168 K CB -0.135 32.063 32.500 -0.502 0.000 0.717 168 K HN 0.128 nan 8.250 nan 0.000 0.438 169 A N 1.865 124.699 122.820 0.023 0.000 1.873 169 A HA -0.263 4.075 4.320 0.030 0.000 0.218 169 A C 1.699 179.359 177.584 0.128 0.000 1.193 169 A CA 2.343 54.416 52.037 0.060 0.000 0.629 169 A CB -0.845 18.172 19.000 0.028 0.000 0.826 169 A HN 0.347 nan 8.150 nan 0.000 0.447 170 D N -1.565 118.922 120.400 0.145 0.000 2.092 170 D HA -0.203 4.455 4.640 0.030 0.000 0.193 170 D C 1.563 178.010 176.300 0.245 0.000 0.994 170 D CA 1.499 55.589 54.000 0.150 0.000 0.828 170 D CB -0.596 40.296 40.800 0.153 0.000 0.963 170 D HN 0.750 nan 8.370 nan 0.000 0.450 171 W N 1.765 123.197 121.300 0.219 0.000 2.317 171 W HA -0.216 4.462 4.660 0.029 0.000 0.318 171 W C 2.341 179.123 176.519 0.439 0.000 1.227 171 W CA 2.697 60.303 57.345 0.436 0.000 1.269 171 W CB -0.327 29.367 29.460 0.391 0.000 1.155 171 W HN -0.023 nan 8.180 nan 0.000 0.484 172 A N -0.795 122.325 122.820 0.500 0.000 2.119 172 A HA -0.012 4.326 4.320 0.030 0.000 0.217 172 A C 1.583 179.222 177.584 0.091 0.000 1.153 172 A CA 1.231 53.430 52.037 0.271 0.000 0.692 172 A CB -0.505 18.698 19.000 0.338 0.000 0.799 172 A HN 0.311 nan 8.150 nan 0.000 0.458 173 L N -1.435 119.826 121.223 0.064 0.000 2.585 173 L HA 0.275 4.633 4.340 0.030 0.000 0.226 173 L C 2.106 178.921 176.870 -0.091 0.000 1.113 173 L CA 0.922 55.759 54.840 -0.005 0.000 0.876 173 L CB -0.317 41.744 42.059 0.003 0.000 1.072 173 L HN 0.472 nan 8.230 nan 0.000 0.468 174 R N -1.720 118.678 120.500 -0.169 0.000 2.237 174 R HA -0.032 4.326 4.340 0.030 0.000 0.195 174 R C 1.240 177.197 176.300 -0.573 0.000 0.956 174 R CA 0.498 56.344 56.100 -0.424 0.000 1.029 174 R CB 0.205 30.092 30.300 -0.688 0.000 0.972 174 R HN 0.303 nan 8.270 nan 0.000 0.493 175 W N -0.127 121.020 121.300 -0.254 0.000 3.008 175 W HA 0.299 4.977 4.660 0.031 0.000 0.355 175 W C 0.907 177.319 176.519 -0.179 0.000 1.095 175 W CA -0.085 57.101 57.345 -0.266 0.000 1.738 175 W CB 0.566 29.733 29.460 -0.490 0.000 1.091 175 W HN 0.056 nan 8.180 nan 0.000 0.574 176 I N -1.025 119.558 120.570 0.023 0.000 3.738 176 I HA 0.107 4.295 4.170 0.030 0.000 0.250 176 I C 2.288 178.400 176.117 -0.007 0.000 1.117 176 I CA 0.668 61.989 61.300 0.036 0.000 1.624 176 I CB -1.043 37.001 38.000 0.073 0.000 1.637 176 I HN -0.344 nan 8.210 nan 0.000 0.431 177 A N 0.263 123.075 122.820 -0.014 0.000 2.076 177 A HA -0.192 4.147 4.320 0.030 0.000 0.220 177 A C 0.827 178.384 177.584 -0.046 0.000 1.160 177 A CA 1.349 53.368 52.037 -0.029 0.000 0.653 177 A CB -0.940 18.048 19.000 -0.020 0.000 0.801 177 A HN 0.499 nan 8.150 nan 0.000 0.455 178 D N -1.895 118.468 120.400 -0.063 0.000 2.339 178 D HA 0.273 4.931 4.640 0.030 0.000 0.245 178 D C 1.425 177.692 176.300 -0.055 0.000 1.115 178 D CA -0.338 53.617 54.000 -0.075 0.000 0.917 178 D CB 0.612 41.340 40.800 -0.120 0.000 1.192 178 D HN -0.018 nan 8.370 nan 0.000 0.428 179 R N 2.246 122.715 120.500 -0.051 0.000 2.075 179 R HA -0.019 4.339 4.340 0.030 0.000 0.226 179 R C 1.796 178.077 176.300 -0.031 0.000 1.114 179 R CA 0.803 56.881 56.100 -0.037 0.000 0.972 179 R CB -0.351 29.928 30.300 -0.036 0.000 0.869 179 R HN 0.523 nan 8.270 nan 0.000 0.437 180 K N 1.323 121.696 120.400 -0.045 0.000 2.144 180 K HA -0.108 4.231 4.320 0.030 0.000 0.209 180 K C 0.850 177.436 176.600 -0.022 0.000 1.047 180 K CA 1.463 57.724 56.287 -0.042 0.000 0.927 180 K CB -0.258 32.199 32.500 -0.072 0.000 0.716 180 K HN 0.201 nan 8.250 nan 0.000 0.454 181 S N 1.218 116.902 115.700 -0.026 0.000 2.549 181 S HA 0.057 4.545 4.470 0.030 0.000 0.283 181 S C 0.407 175.045 174.600 0.063 0.000 1.320 181 S CA -0.628 57.585 58.200 0.021 0.000 1.058 181 S CB 0.965 64.177 63.200 0.020 0.000 0.882 181 S HN 0.301 nan 8.310 nan 0.000 0.498 182 T N 0.414 115.028 114.554 0.101 0.000 2.771 182 T HA 0.345 4.713 4.350 0.030 0.000 0.290 182 T C 0.600 175.423 174.700 0.205 0.000 1.005 182 T CA -0.552 61.631 62.100 0.138 0.000 0.944 182 T CB 0.038 68.990 68.868 0.140 0.000 1.147 182 T HN 0.569 nan 8.240 nan 0.000 0.534 183 F N 0.598 120.594 119.950 0.077 0.000 2.335 183 F HA 0.281 4.825 4.527 0.029 0.000 0.296 183 F C 2.326 178.247 175.800 0.200 0.000 1.091 183 F CA 1.115 59.179 58.000 0.108 0.000 1.399 183 F CB -1.000 38.050 39.000 0.082 0.000 1.067 183 F HN 0.702 nan 8.300 nan 0.000 0.520 184 G N 0.146 109.012 108.800 0.110 0.000 2.421 184 G HA2 -0.251 3.728 3.960 0.030 0.000 0.216 184 G HA3 -0.251 3.728 3.960 0.030 0.000 0.216 184 G C 1.529 176.544 174.900 0.192 0.000 1.171 184 G CA 0.931 46.082 45.100 0.085 0.000 0.775 184 G HN 0.451 nan 8.290 nan 0.000 0.543 185 E N 0.274 120.586 120.200 0.188 0.000 2.077 185 E HA -0.110 4.259 4.350 0.030 0.000 0.193 185 E C 2.734 179.443 176.600 0.181 0.000 0.989 185 E CA 0.703 57.223 56.400 0.199 0.000 0.800 185 E CB -0.145 29.689 29.700 0.222 0.000 0.746 185 E HN 0.342 nan 8.360 nan 0.000 0.452 186 R N 0.547 121.149 120.500 0.170 0.000 2.091 186 R HA -0.148 4.210 4.340 0.030 0.000 0.238 186 R C 2.490 179.007 176.300 0.361 0.000 1.136 186 R CA 1.444 57.687 56.100 0.240 0.000 0.959 186 R CB -0.583 29.836 30.300 0.199 0.000 0.856 186 R HN 0.066 nan 8.270 nan 0.000 0.437 187 V N 0.567 120.607 119.914 0.211 0.000 2.282 187 V HA -0.249 3.889 4.120 0.030 0.000 0.249 187 V C 2.360 178.610 176.094 0.260 0.000 1.057 187 V CA 1.829 64.240 62.300 0.186 0.000 1.032 187 V CB -0.499 31.377 31.823 0.087 0.000 0.645 187 V HN 0.143 nan 8.190 nan 0.000 0.447 188 V N 0.286 120.314 119.914 0.190 0.000 2.307 188 V HA -0.224 3.914 4.120 0.030 0.000 0.245 188 V C 2.710 178.914 176.094 0.184 0.000 1.045 188 V CA 1.984 64.334 62.300 0.084 0.000 1.024 188 V CB -1.133 30.699 31.823 0.015 0.000 0.651 188 V HN 0.564 nan 8.190 nan 0.000 0.449 189 A N -0.735 122.217 122.820 0.219 0.000 2.070 189 A HA -0.209 4.129 4.320 0.030 0.000 0.220 189 A C 2.041 179.960 177.584 0.558 0.000 1.159 189 A CA 1.786 54.010 52.037 0.311 0.000 0.656 189 A CB -0.592 18.423 19.000 0.026 0.000 0.800 189 A HN 0.541 nan 8.150 nan 0.000 0.453 190 F N 0.961 121.080 119.950 0.281 0.000 2.074 190 F HA 0.104 4.649 4.527 0.029 0.000 0.293 190 F C 2.467 178.407 175.800 0.233 0.000 1.116 190 F CA 0.952 59.103 58.000 0.252 0.000 1.212 190 F CB -0.941 38.084 39.000 0.040 0.000 0.998 190 F HN 0.207 nan 8.300 nan 0.000 0.471 191 A N 0.469 123.282 122.820 -0.011 0.000 2.024 191 A HA -0.056 4.282 4.320 0.030 0.000 0.220 191 A C 2.344 179.927 177.584 -0.002 0.000 1.164 191 A CA 1.843 53.796 52.037 -0.139 0.000 0.643 191 A CB -1.539 17.419 19.000 -0.070 0.000 0.806 191 A HN 0.558 nan 8.150 nan 0.000 0.451 192 A N -0.738 122.169 122.820 0.145 0.000 1.929 192 A HA 0.101 4.439 4.320 0.030 0.000 0.216 192 A C 2.082 179.788 177.584 0.203 0.000 1.176 192 A CA 1.485 53.614 52.037 0.155 0.000 0.628 192 A CB -0.615 18.577 19.000 0.320 0.000 0.816 192 A HN 0.404 nan 8.150 nan 0.000 0.444 193 V N 0.188 120.320 119.914 0.363 0.000 2.809 193 V HA -0.124 4.014 4.120 0.030 0.000 0.256 193 V C 2.274 178.551 176.094 0.305 0.000 1.080 193 V CA 1.773 64.304 62.300 0.385 0.000 1.102 193 V CB -0.559 31.478 31.823 0.357 0.000 0.705 193 V HN 0.499 nan 8.190 nan 0.000 0.475 194 E N 0.704 121.018 120.200 0.191 0.000 2.099 194 E HA 0.035 4.403 4.350 0.030 0.000 0.191 194 E C 2.329 179.074 176.600 0.241 0.000 0.962 194 E CA 1.172 57.700 56.400 0.213 0.000 0.826 194 E CB -0.362 29.354 29.700 0.027 0.000 0.788 194 E HN 0.554 nan 8.360 nan 0.000 0.461 195 G N 0.531 109.407 108.800 0.127 0.000 2.464 195 G HA2 -0.010 3.968 3.960 0.030 0.000 0.217 195 G HA3 -0.010 3.968 3.960 0.030 0.000 0.217 195 G C 1.496 176.457 174.900 0.101 0.000 1.138 195 G CA 0.748 45.908 45.100 0.100 0.000 0.793 195 G HN 0.144 nan 8.290 nan 0.000 0.539 196 V N -1.601 118.353 119.914 0.067 0.000 3.261 196 V HA 0.267 4.405 4.120 0.030 0.000 0.212 196 V C 1.823 177.863 176.094 -0.090 0.000 1.381 196 V CA -0.214 62.046 62.300 -0.066 0.000 1.322 196 V CB -0.593 31.103 31.823 -0.212 0.000 1.188 196 V HN 0.203 nan 8.190 nan 0.000 0.520 197 F N 0.030 119.890 119.950 -0.150 0.000 2.271 197 F HA -0.171 4.373 4.527 0.030 0.000 0.302 197 F C 1.608 177.174 175.800 -0.389 0.000 1.063 197 F CA 2.238 60.046 58.000 -0.320 0.000 1.362 197 F CB 0.038 38.784 39.000 -0.422 0.000 1.060 197 F HN 0.181 nan 8.300 nan 0.000 0.521 198 F N -2.024 117.993 119.950 0.111 0.000 2.838 198 F HA 0.028 4.573 4.527 0.030 0.000 0.329 198 F C 1.874 177.514 175.800 -0.266 0.000 1.116 198 F CA -0.008 57.926 58.000 -0.110 0.000 1.155 198 F CB 0.015 38.939 39.000 -0.126 0.000 1.106 198 F HN -0.204 nan 8.300 nan 0.000 0.538 199 S N -0.290 115.526 115.700 0.193 0.000 2.400 199 S HA -0.173 4.315 4.470 0.030 0.000 0.232 199 S C 2.304 177.158 174.600 0.424 0.000 1.025 199 S CA 1.389 59.819 58.200 0.383 0.000 0.993 199 S CB -1.019 62.351 63.200 0.283 0.000 0.808 199 S HN 0.413 nan 8.310 nan 0.000 0.478 200 G N 1.581 110.550 108.800 0.282 0.000 2.421 200 G HA2 -0.135 3.843 3.960 0.030 0.000 0.216 200 G HA3 -0.135 3.843 3.960 0.030 0.000 0.216 200 G C 1.591 176.660 174.900 0.281 0.000 1.171 200 G CA 0.982 46.257 45.100 0.292 0.000 0.775 200 G HN 0.601 nan 8.290 nan 0.000 0.543 201 S N 0.891 116.734 115.700 0.238 0.000 2.383 201 S HA -0.022 4.466 4.470 0.030 0.000 0.227 201 S C 1.986 176.840 174.600 0.424 0.000 1.026 201 S CA 0.826 59.189 58.200 0.272 0.000 0.981 201 S CB -0.341 62.907 63.200 0.079 0.000 0.818 201 S HN 0.271 nan 8.310 nan 0.000 0.472 202 F N 2.148 122.409 119.950 0.520 0.000 2.171 202 F HA 0.016 4.562 4.527 0.032 0.000 0.300 202 F C 2.587 178.656 175.800 0.449 0.000 1.090 202 F CA 0.120 58.375 58.000 0.424 0.000 1.293 202 F CB -1.316 37.954 39.000 0.450 0.000 1.013 202 F HN 0.193 nan 8.300 nan 0.000 0.486 203 A N 0.039 123.209 122.820 0.583 0.000 1.898 203 A HA 0.007 4.345 4.320 0.030 0.000 0.216 203 A C 2.475 180.237 177.584 0.295 0.000 1.181 203 A CA 1.694 53.952 52.037 0.369 0.000 0.620 203 A CB -1.278 17.721 19.000 -0.003 0.000 0.819 203 A HN 0.277 nan 8.150 nan 0.000 0.442 204 A N 0.016 122.994 122.820 0.264 0.000 1.940 204 A HA -0.104 4.234 4.320 0.030 0.000 0.219 204 A C 2.077 179.839 177.584 0.297 0.000 1.176 204 A CA 1.627 53.815 52.037 0.253 0.000 0.631 204 A CB -0.609 18.640 19.000 0.414 0.000 0.814 204 A HN 0.528 nan 8.150 nan 0.000 0.446 205 I N -2.405 118.344 120.570 0.299 0.000 2.500 205 I HA -0.128 4.060 4.170 0.030 0.000 0.252 205 I C 1.941 178.079 176.117 0.034 0.000 1.142 205 I CA 0.813 62.214 61.300 0.167 0.000 1.451 205 I CB -0.339 37.744 38.000 0.139 0.000 1.093 205 I HN 0.217 nan 8.210 nan 0.000 0.430 206 F N 0.390 120.422 119.950 0.137 0.000 2.365 206 F HA -0.202 4.344 4.527 0.030 0.000 0.300 206 F C 2.243 177.881 175.800 -0.270 0.000 1.090 206 F CA 1.228 59.255 58.000 0.045 0.000 1.408 206 F CB -0.410 38.738 39.000 0.247 0.000 1.060 206 F HN 0.260 nan 8.300 nan 0.000 0.534 207 W N 0.213 121.280 121.300 -0.388 0.000 2.418 207 W HA -0.159 4.518 4.660 0.030 0.000 0.292 207 W C 1.559 177.851 176.519 -0.377 0.000 1.213 207 W CA 1.051 57.975 57.345 -0.702 0.000 1.283 207 W CB -0.286 28.884 29.460 -0.482 0.000 1.119 207 W HN -0.009 nan 8.180 nan 0.000 0.542 208 L N 0.929 122.023 121.223 -0.215 0.000 2.141 208 L HA -0.226 4.133 4.340 0.030 0.000 0.209 208 L C 2.623 179.334 176.870 -0.264 0.000 1.094 208 L CA 1.448 56.132 54.840 -0.260 0.000 0.763 208 L CB -0.799 41.215 42.059 -0.076 0.000 0.908 208 L HN -0.064 nan 8.230 nan 0.000 0.437 209 K N 0.633 120.914 120.400 -0.198 0.000 2.057 209 K HA -0.238 4.101 4.320 0.030 0.000 0.206 209 K C 2.220 178.708 176.600 -0.188 0.000 1.050 209 K CA 1.283 57.487 56.287 -0.137 0.000 0.935 209 K CB 0.118 32.605 32.500 -0.021 0.000 0.715 209 K HN -0.089 nan 8.250 nan 0.000 0.439 210 K N 1.274 121.491 120.400 -0.305 0.000 2.063 210 K HA -0.117 4.221 4.320 0.030 0.000 0.208 210 K C 1.819 178.186 176.600 -0.389 0.000 1.048 210 K CA 1.581 57.662 56.287 -0.344 0.000 0.928 210 K CB -0.029 32.142 32.500 -0.549 0.000 0.713 210 K HN 0.152 nan 8.250 nan 0.000 0.442 211 R N -1.124 119.050 120.500 -0.543 0.000 2.316 211 R HA 0.081 4.440 4.340 0.030 0.000 0.202 211 R C 0.723 176.878 176.300 -0.243 0.000 1.029 211 R CA 0.656 56.486 56.100 -0.450 0.000 1.018 211 R CB -0.047 29.914 30.300 -0.566 0.000 0.888 211 R HN 0.430 nan 8.270 nan 0.000 0.471 212 G N 1.447 110.129 108.800 -0.197 0.000 2.225 212 G HA2 -0.262 3.717 3.960 0.030 0.000 0.264 212 G HA3 -0.262 3.717 3.960 0.030 0.000 0.264 212 G C -0.171 174.686 174.900 -0.071 0.000 1.060 212 G CA -0.038 44.997 45.100 -0.109 0.000 0.833 212 G HN 0.158 nan 8.290 nan 0.000 0.498 213 L N -0.535 120.615 121.223 -0.121 0.000 2.333 213 L HA 0.706 5.064 4.340 0.030 0.000 0.269 213 L C 1.224 177.949 176.870 -0.241 0.000 1.010 213 L CA -1.390 53.379 54.840 -0.118 0.000 0.818 213 L CB 1.455 43.492 42.059 -0.036 0.000 1.306 213 L HN 0.231 nan 8.230 nan 0.000 0.430 214 M N -0.253 119.078 119.600 -0.448 0.000 2.573 214 M HA -0.154 4.344 4.480 0.030 0.000 0.184 214 M C -2.003 174.197 176.300 -0.167 0.000 0.953 214 M CA -0.073 55.077 55.300 -0.250 0.000 0.592 214 M CB -1.975 30.607 32.600 -0.029 0.000 1.151 214 M HN 0.400 nan 8.290 nan 0.000 0.850 215 P HA -0.196 nan 4.420 nan 0.000 0.217 215 P C 1.612 178.907 177.300 -0.010 0.000 1.158 215 P CA 2.427 65.458 63.100 -0.114 0.000 0.887 215 P CB 0.027 31.654 31.700 -0.122 0.000 0.792 216 G N -0.195 108.618 108.800 0.023 0.000 2.453 216 G HA2 -0.272 3.706 3.960 0.030 0.000 0.215 216 G HA3 -0.272 3.706 3.960 0.030 0.000 0.215 216 G C 1.496 176.435 174.900 0.065 0.000 1.201 216 G CA 0.892 46.036 45.100 0.073 0.000 0.784 216 G HN 0.259 nan 8.290 nan 0.000 0.545 217 L N 1.512 122.794 121.223 0.099 0.000 2.043 217 L HA -0.130 4.228 4.340 0.030 0.000 0.212 217 L C 3.155 180.023 176.870 -0.004 0.000 1.075 217 L CA 3.123 58.023 54.840 0.101 0.000 0.752 217 L CB -0.893 41.307 42.059 0.236 0.000 0.891 217 L HN 0.428 nan 8.230 nan 0.000 0.432 218 T N -3.559 110.980 114.554 -0.026 0.000 2.857 218 T HA -0.204 4.165 4.350 0.030 0.000 0.266 218 T C 1.814 176.439 174.700 -0.125 0.000 1.048 218 T CA 1.155 63.185 62.100 -0.117 0.000 1.139 218 T CB -0.966 67.838 68.868 -0.106 0.000 0.874 218 T HN 0.320 nan 8.240 nan 0.000 0.455 219 F N 3.535 123.367 119.950 -0.196 0.000 2.146 219 F HA -0.004 4.541 4.527 0.029 0.000 0.298 219 F C 2.623 178.237 175.800 -0.309 0.000 1.096 219 F CA 1.210 59.077 58.000 -0.222 0.000 1.275 219 F CB -0.820 38.073 39.000 -0.179 0.000 1.008 219 F HN 0.334 nan 8.300 nan 0.000 0.480 220 S N -0.248 115.173 115.700 -0.464 0.000 2.419 220 S HA -0.250 4.238 4.470 0.030 0.000 0.233 220 S C 1.885 176.132 174.600 -0.587 0.000 1.016 220 S CA 1.366 59.179 58.200 -0.646 0.000 0.974 220 S CB -1.151 61.832 63.200 -0.361 0.000 0.786 220 S HN 0.584 nan 8.310 nan 0.000 0.492 221 N N 1.527 119.972 118.700 -0.425 0.000 2.244 221 N HA -0.079 4.679 4.740 0.030 0.000 0.183 221 N C 1.711 176.919 175.510 -0.503 0.000 1.016 221 N CA 1.420 54.229 53.050 -0.402 0.000 0.866 221 N CB -0.246 38.046 38.487 -0.325 0.000 0.980 221 N HN 0.621 nan 8.380 nan 0.000 0.430 222 E N -0.553 119.353 120.200 -0.489 0.000 2.028 222 E HA -0.149 4.219 4.350 0.030 0.000 0.191 222 E C 1.610 177.980 176.600 -0.385 0.000 0.988 222 E CA 0.825 57.059 56.400 -0.278 0.000 0.799 222 E CB -0.071 29.559 29.700 -0.116 0.000 0.755 222 E HN 0.230 nan 8.360 nan 0.000 0.447 223 L N 0.903 121.708 121.223 -0.698 0.000 1.989 223 L HA -0.217 4.141 4.340 0.030 0.000 0.211 223 L C 2.249 178.805 176.870 -0.524 0.000 1.071 223 L CA 1.604 55.930 54.840 -0.857 0.000 0.749 223 L CB -0.658 40.373 42.059 -1.713 0.000 0.890 223 L HN 0.196 nan 8.230 nan 0.000 0.431 224 I N -0.988 119.259 120.570 -0.538 0.000 2.179 224 I HA -0.339 3.850 4.170 0.030 0.000 0.242 224 I C 2.606 178.412 176.117 -0.519 0.000 1.088 224 I CA 1.551 62.531 61.300 -0.533 0.000 1.357 224 I CB -0.505 37.057 38.000 -0.729 0.000 1.051 224 I HN 0.395 nan 8.210 nan 0.000 0.409 225 S N 1.083 116.371 115.700 -0.686 0.000 2.399 225 S HA -0.262 4.226 4.470 0.030 0.000 0.231 225 S C 2.186 176.609 174.600 -0.294 0.000 1.022 225 S CA 1.161 58.903 58.200 -0.764 0.000 0.983 225 S CB -0.550 62.306 63.200 -0.573 0.000 0.803 225 S HN 0.420 nan 8.310 nan 0.000 0.480 226 R N 1.297 121.680 120.500 -0.196 0.000 2.096 226 R HA -0.121 4.237 4.340 0.030 0.000 0.235 226 R C 1.354 177.612 176.300 -0.071 0.000 1.127 226 R CA 1.896 57.942 56.100 -0.089 0.000 0.968 226 R CB -0.512 29.737 30.300 -0.086 0.000 0.861 226 R HN 0.431 nan 8.270 nan 0.000 0.440 227 D N 0.712 121.065 120.400 -0.080 0.000 2.077 227 D HA -0.156 4.502 4.640 0.030 0.000 0.196 227 D C 1.877 177.940 176.300 -0.396 0.000 0.986 227 D CA 1.065 54.976 54.000 -0.148 0.000 0.829 227 D CB -0.381 40.475 40.800 0.094 0.000 0.983 227 D HN 0.221 nan 8.370 nan 0.000 0.453 228 E N 0.652 120.754 120.200 -0.162 0.000 2.130 228 E HA -0.150 4.218 4.350 0.030 0.000 0.196 228 E C 2.212 178.859 176.600 0.079 0.000 0.998 228 E CA 1.163 57.585 56.400 0.037 0.000 0.806 228 E CB -0.693 29.152 29.700 0.242 0.000 0.738 228 E HN 0.383 nan 8.360 nan 0.000 0.459 229 G N 1.651 110.470 108.800 0.031 0.000 2.446 229 G HA2 -0.246 3.732 3.960 0.030 0.000 0.217 229 G HA3 -0.246 3.732 3.960 0.030 0.000 0.217 229 G C 1.653 176.625 174.900 0.120 0.000 1.168 229 G CA 0.615 45.762 45.100 0.077 0.000 0.771 229 G HN 0.240 nan 8.290 nan 0.000 0.551 230 L N -0.200 121.094 121.223 0.118 0.000 2.083 230 L HA -0.114 4.244 4.340 0.030 0.000 0.209 230 L C 2.729 179.879 176.870 0.468 0.000 1.083 230 L CA 1.610 56.605 54.840 0.258 0.000 0.752 230 L CB -0.424 41.797 42.059 0.270 0.000 0.899 230 L HN 0.434 nan 8.230 nan 0.000 0.433 231 H N -2.355 116.915 119.070 0.334 0.000 2.423 231 H HA -0.209 4.365 4.556 0.029 0.000 0.297 231 H C 2.475 177.907 175.328 0.173 0.000 1.075 231 H CA 0.973 57.245 56.048 0.373 0.000 1.342 231 H CB 0.064 30.013 29.762 0.313 0.000 1.395 231 H HN 0.508 nan 8.280 nan 0.000 0.530 232 C N 1.097 120.528 119.300 0.218 0.000 2.489 232 C HA -0.121 4.357 4.460 0.030 0.000 0.279 232 C C 2.359 177.398 174.990 0.082 0.000 1.266 232 C CA 1.008 60.065 59.018 0.065 0.000 1.707 232 C CB -0.612 27.167 27.740 0.065 0.000 2.059 232 C HN 0.537 nan 8.230 nan 0.000 0.481 233 D N -0.126 120.350 120.400 0.126 0.000 2.133 233 D HA -0.177 4.481 4.640 0.030 0.000 0.195 233 D C 1.816 178.172 176.300 0.094 0.000 0.997 233 D CA 1.581 55.641 54.000 0.100 0.000 0.840 233 D CB -0.700 40.174 40.800 0.124 0.000 0.947 233 D HN 0.585 nan 8.370 nan 0.000 0.452 234 F N 1.780 121.714 119.950 -0.027 0.000 2.069 234 F HA -0.219 4.325 4.527 0.027 0.000 0.298 234 F C 2.360 178.135 175.800 -0.043 0.000 1.113 234 F CA 1.704 59.587 58.000 -0.195 0.000 1.214 234 F CB -0.439 38.227 39.000 -0.557 0.000 0.978 234 F HN -0.059 nan 8.300 nan 0.000 0.474 235 A N -0.734 122.171 122.820 0.142 0.000 1.940 235 A HA -0.251 4.088 4.320 0.030 0.000 0.219 235 A C 2.324 179.930 177.584 0.036 0.000 1.176 235 A CA 1.884 54.006 52.037 0.141 0.000 0.631 235 A CB -1.702 17.369 19.000 0.118 0.000 0.814 235 A HN 0.580 nan 8.150 nan 0.000 0.446 236 C N -1.408 117.893 119.300 0.002 0.000 2.435 236 C HA -0.002 4.476 4.460 0.030 0.000 0.279 236 C C 2.476 177.487 174.990 0.036 0.000 1.321 236 C CA 0.996 60.018 59.018 0.008 0.000 1.752 236 C CB -1.368 26.356 27.740 -0.028 0.000 1.959 236 C HN 0.676 nan 8.230 nan 0.000 0.500 237 L N 0.149 121.339 121.223 -0.055 0.000 2.109 237 L HA 0.006 4.364 4.340 0.030 0.000 0.207 237 L C 2.356 179.238 176.870 0.020 0.000 1.086 237 L CA 1.921 56.737 54.840 -0.040 0.000 0.760 237 L CB -0.672 41.295 42.059 -0.155 0.000 0.910 237 L HN 0.134 nan 8.230 nan 0.000 0.437 238 M N -1.302 118.199 119.600 -0.165 0.000 2.086 238 M HA -0.224 4.274 4.480 0.030 0.000 0.261 238 M C 2.377 178.762 176.300 0.141 0.000 1.067 238 M CA 1.673 56.936 55.300 -0.061 0.000 1.116 238 M CB -1.420 31.119 32.600 -0.101 0.000 1.348 238 M HN 0.309 nan 8.290 nan 0.000 0.407 239 F N 1.618 121.560 119.950 -0.012 0.000 2.115 239 F HA -0.306 4.239 4.527 0.029 0.000 0.300 239 F C 2.498 178.306 175.800 0.012 0.000 1.092 239 F CA 1.921 59.920 58.000 -0.001 0.000 1.245 239 F CB -0.391 38.591 39.000 -0.030 0.000 0.995 239 F HN 0.289 nan 8.300 nan 0.000 0.481 240 Q N -1.281 118.588 119.800 0.116 0.000 2.077 240 Q HA -0.270 4.088 4.340 0.030 0.000 0.206 240 Q C 2.084 178.008 176.000 -0.126 0.000 0.989 240 Q CA 2.231 58.009 55.803 -0.042 0.000 0.853 240 Q CB -0.569 28.126 28.738 -0.071 0.000 0.907 240 Q HN 0.533 nan 8.270 nan 0.000 0.418 241 Y N 0.005 120.282 120.300 -0.039 0.000 2.571 241 Y HA -0.078 4.488 4.550 0.027 0.000 0.294 241 Y C 0.770 176.662 175.900 -0.014 0.000 1.141 241 Y CA -0.207 57.895 58.100 0.004 0.000 1.308 241 Y CB 0.063 38.564 38.460 0.069 0.000 1.002 241 Y HN 0.118 nan 8.280 nan 0.000 0.551 242 L N -1.032 120.210 121.223 0.032 0.000 2.482 242 L HA -0.050 4.308 4.340 0.030 0.000 0.273 242 L C 1.049 177.878 176.870 -0.067 0.000 1.228 242 L CA 0.520 55.342 54.840 -0.029 0.000 0.827 242 L CB 0.802 42.710 42.059 -0.253 0.000 1.099 242 L HN -0.059 nan 8.230 nan 0.000 0.494 243 V N 0.704 120.607 119.914 -0.019 0.000 3.455 243 V HA 0.191 4.330 4.120 0.030 0.000 0.250 243 V C 0.225 176.300 176.094 -0.030 0.000 1.230 243 V CA 0.256 62.543 62.300 -0.021 0.000 1.105 243 V CB -0.089 31.744 31.823 0.016 0.000 0.850 243 V HN 0.735 nan 8.190 nan 0.000 0.461 244 N N 1.809 120.497 118.700 -0.020 0.000 2.898 244 N HA 0.312 5.070 4.740 0.030 0.000 0.245 244 N C -0.739 174.759 175.510 -0.020 0.000 1.185 244 N CA -0.267 52.782 53.050 -0.001 0.000 0.879 244 N CB 1.228 39.736 38.487 0.035 0.000 1.157 244 N HN 0.272 nan 8.380 nan 0.000 0.503 245 K N 2.050 122.410 120.400 -0.065 0.000 2.322 245 K HA 0.274 4.612 4.320 0.030 0.000 0.283 245 K C -1.669 175.022 176.600 0.151 0.000 1.042 245 K CA -1.019 55.239 56.287 -0.049 0.000 0.958 245 K CB 0.474 32.928 32.500 -0.077 0.000 0.984 245 K HN 0.303 nan 8.250 nan 0.000 0.473 246 P HA -0.030 nan 4.420 nan 0.000 0.272 246 P C -0.691 176.711 177.300 0.170 0.000 1.248 246 P CA -0.489 62.717 63.100 0.178 0.000 0.799 246 P CB 0.405 32.216 31.700 0.185 0.000 0.997 247 S N -1.478 114.270 115.700 0.080 0.000 2.562 247 S HA 0.007 4.495 4.470 0.030 0.000 0.281 247 S C 1.155 175.673 174.600 -0.138 0.000 1.333 247 S CA -0.433 57.770 58.200 0.007 0.000 1.052 247 S CB 0.532 63.731 63.200 -0.003 0.000 0.884 247 S HN 0.633 nan 8.310 nan 0.000 0.506 248 E N 1.442 121.453 120.200 -0.316 0.000 2.448 248 E HA -0.225 4.143 4.350 0.030 0.000 0.203 248 E C 1.124 177.484 176.600 -0.401 0.000 1.046 248 E CA 1.370 57.333 56.400 -0.729 0.000 0.871 248 E CB -0.075 29.196 29.700 -0.715 0.000 0.790 248 E HN 0.886 nan 8.360 nan 0.000 0.545 249 E N -0.565 119.510 120.200 -0.208 0.000 2.318 249 E HA -0.082 4.286 4.350 0.030 0.000 0.193 249 E C 1.949 178.498 176.600 -0.086 0.000 0.998 249 E CA 0.252 56.577 56.400 -0.126 0.000 0.859 249 E CB 0.172 29.831 29.700 -0.068 0.000 0.812 249 E HN -0.004 nan 8.360 nan 0.000 0.492 250 R N 1.044 121.500 120.500 -0.074 0.000 2.105 250 R HA 0.029 4.387 4.340 0.030 0.000 0.214 250 R C 1.920 178.184 176.300 -0.059 0.000 1.091 250 R CA 0.721 56.817 56.100 -0.006 0.000 1.007 250 R CB -0.645 29.690 30.300 0.058 0.000 0.912 250 R HN -0.022 nan 8.270 nan 0.000 0.450 251 V N 1.446 121.291 119.914 -0.115 0.000 2.594 251 V HA -0.137 4.001 4.120 0.030 0.000 0.253 251 V C 2.424 178.423 176.094 -0.159 0.000 1.069 251 V CA 2.112 64.338 62.300 -0.123 0.000 1.082 251 V CB -0.587 31.126 31.823 -0.184 0.000 0.680 251 V HN 0.315 nan 8.190 nan 0.000 0.469 252 R N 0.314 120.700 120.500 -0.190 0.000 2.173 252 R HA -0.067 4.291 4.340 0.030 0.000 0.208 252 R C 2.242 178.469 176.300 -0.122 0.000 1.035 252 R CA 1.218 57.224 56.100 -0.156 0.000 1.004 252 R CB -0.150 30.042 30.300 -0.179 0.000 0.917 252 R HN 0.619 nan 8.270 nan 0.000 0.462 253 E N 0.289 120.423 120.200 -0.109 0.000 2.208 253 E HA -0.125 4.243 4.350 0.030 0.000 0.193 253 E C 1.541 177.998 176.600 -0.238 0.000 0.988 253 E CA 0.949 57.300 56.400 -0.081 0.000 0.828 253 E CB 0.080 29.801 29.700 0.036 0.000 0.763 253 E HN 0.453 nan 8.360 nan 0.000 0.478 254 I N 0.565 120.914 120.570 -0.369 0.000 2.339 254 I HA -0.188 4.000 4.170 0.030 0.000 0.245 254 I C 2.339 178.406 176.117 -0.084 0.000 1.096 254 I CA 0.630 61.588 61.300 -0.571 0.000 1.408 254 I CB -0.151 37.496 38.000 -0.589 0.000 1.092 254 I HN 0.140 nan 8.210 nan 0.000 0.423 255 I N 0.980 121.510 120.570 -0.068 0.000 2.226 255 I HA -0.230 3.959 4.170 0.030 0.000 0.245 255 I C 2.627 178.709 176.117 -0.057 0.000 1.100 255 I CA 1.577 62.853 61.300 -0.040 0.000 1.374 255 I CB -0.443 37.537 38.000 -0.033 0.000 1.057 255 I HN 0.176 nan 8.210 nan 0.000 0.413 256 V N -1.775 118.122 119.914 -0.028 0.000 2.548 256 V HA -0.192 3.946 4.120 0.030 0.000 0.249 256 V C 1.999 178.085 176.094 -0.013 0.000 1.055 256 V CA 2.031 64.340 62.300 0.015 0.000 1.065 256 V CB -0.742 31.073 31.823 -0.013 0.000 0.681 256 V HN 0.315 nan 8.190 nan 0.000 0.462 257 D N 0.698 121.096 120.400 -0.003 0.000 2.348 257 D HA 0.049 4.707 4.640 0.030 0.000 0.216 257 D C 1.870 178.132 176.300 -0.063 0.000 0.970 257 D CA 1.237 55.281 54.000 0.073 0.000 0.889 257 D CB 0.302 41.209 40.800 0.179 0.000 0.912 257 D HN 0.574 nan 8.370 nan 0.000 0.524 258 A N -0.481 122.177 122.820 -0.271 0.000 1.862 258 A HA 0.015 4.353 4.320 0.030 0.000 0.211 258 A C 2.444 179.646 177.584 -0.637 0.000 1.220 258 A CA 0.884 52.417 52.037 -0.839 0.000 0.616 258 A CB -0.721 17.718 19.000 -0.934 0.000 0.878 258 A HN 0.109 nan 8.150 nan 0.000 0.453 259 V N 1.322 121.014 119.914 -0.369 0.000 2.317 259 V HA -0.365 3.773 4.120 0.030 0.000 0.251 259 V C 2.606 178.593 176.094 -0.178 0.000 1.065 259 V CA 2.623 64.772 62.300 -0.251 0.000 1.049 259 V CB -0.807 30.968 31.823 -0.079 0.000 0.651 259 V HN 0.732 nan 8.190 nan 0.000 0.450 260 K N -0.162 120.175 120.400 -0.105 0.000 2.063 260 K HA -0.204 4.134 4.320 0.030 0.000 0.208 260 K C 2.100 178.662 176.600 -0.064 0.000 1.048 260 K CA 1.886 58.146 56.287 -0.045 0.000 0.928 260 K CB -0.149 32.356 32.500 0.009 0.000 0.713 260 K HN 0.362 nan 8.250 nan 0.000 0.442 261 I N 1.544 122.048 120.570 -0.109 0.000 2.202 261 I HA -0.177 4.011 4.170 0.030 0.000 0.242 261 I C 2.444 178.507 176.117 -0.090 0.000 1.091 261 I CA 1.300 62.578 61.300 -0.036 0.000 1.368 261 I CB -1.327 36.691 38.000 0.032 0.000 1.058 261 I HN 0.306 nan 8.210 nan 0.000 0.410 262 E N 1.408 121.472 120.200 -0.226 0.000 2.058 262 E HA -0.239 4.129 4.350 0.030 0.000 0.194 262 E C 2.219 178.730 176.600 -0.149 0.000 0.997 262 E CA 1.663 57.925 56.400 -0.231 0.000 0.801 262 E CB -0.196 29.323 29.700 -0.303 0.000 0.746 262 E HN 0.462 nan 8.360 nan 0.000 0.450 263 Q N -0.122 119.603 119.800 -0.125 0.000 2.124 263 Q HA -0.180 4.178 4.340 0.030 0.000 0.202 263 Q C 2.209 178.165 176.000 -0.072 0.000 0.977 263 Q CA 1.487 57.239 55.803 -0.084 0.000 0.850 263 Q CB -0.186 28.512 28.738 -0.067 0.000 0.901 263 Q HN 0.436 nan 8.270 nan 0.000 0.429 264 E N 0.172 120.339 120.200 -0.054 0.000 2.110 264 E HA -0.217 4.151 4.350 0.030 0.000 0.193 264 E C 1.726 178.298 176.600 -0.047 0.000 0.988 264 E CA 0.857 57.240 56.400 -0.028 0.000 0.804 264 E CB -0.074 29.632 29.700 0.010 0.000 0.745 264 E HN 0.288 nan 8.360 nan 0.000 0.458 265 F N 1.275 121.032 119.950 -0.323 0.000 2.102 265 F HA -0.083 4.462 4.527 0.030 0.000 0.298 265 F C 1.844 177.452 175.800 -0.321 0.000 1.105 265 F CA 1.308 59.008 58.000 -0.500 0.000 1.239 265 F CB -0.180 38.106 39.000 -1.190 0.000 0.991 265 F HN -0.022 nan 8.300 nan 0.000 0.474 266 L N -0.081 120.889 121.223 -0.420 0.000 2.591 266 L HA 0.071 4.429 4.340 0.030 0.000 0.228 266 L C 1.346 178.109 176.870 -0.178 0.000 1.133 266 L CA 1.014 55.633 54.840 -0.368 0.000 0.880 266 L CB -0.641 41.314 42.059 -0.173 0.000 1.033 266 L HN 0.346 nan 8.230 nan 0.000 0.450 267 T N -6.273 108.195 114.554 -0.143 0.000 3.058 267 T HA 0.235 4.604 4.350 0.030 0.000 0.278 267 T C 1.010 175.669 174.700 -0.068 0.000 0.974 267 T CA -0.299 61.751 62.100 -0.085 0.000 0.893 267 T CB 0.578 69.412 68.868 -0.057 0.000 1.138 267 T HN 0.229 nan 8.240 nan 0.000 0.529 268 E N 1.005 121.159 120.200 -0.078 0.000 3.249 268 E HA 0.477 4.845 4.350 0.030 0.000 0.184 268 E C 2.331 178.911 176.600 -0.033 0.000 1.163 268 E CA 0.375 56.752 56.400 -0.039 0.000 1.353 268 E CB -0.264 29.428 29.700 -0.014 0.000 1.466 268 E HN 0.265 nan 8.360 nan 0.000 0.502 269 A N 1.769 124.565 122.820 -0.040 0.000 1.851 269 A HA -0.069 4.269 4.320 0.030 0.000 0.216 269 A C 1.354 178.919 177.584 -0.030 0.000 1.195 269 A CA 1.106 53.148 52.037 0.008 0.000 0.622 269 A CB -0.400 18.651 19.000 0.085 0.000 0.831 269 A HN 0.162 nan 8.150 nan 0.000 0.444 270 L N 0.207 121.301 121.223 -0.215 0.000 2.495 270 L HA 0.279 4.638 4.340 0.030 0.000 0.248 270 L C -2.816 174.047 176.870 -0.011 0.000 1.229 270 L CA -1.939 52.839 54.840 -0.103 0.000 0.942 270 L CB 1.573 43.420 42.059 -0.353 0.000 1.242 270 L HN 0.055 nan 8.230 nan 0.000 0.484 271 P HA -0.074 nan 4.420 nan 0.000 0.262 271 P C 1.198 178.455 177.300 -0.072 0.000 1.199 271 P CA 0.064 63.140 63.100 -0.040 0.000 0.763 271 P CB 0.796 32.469 31.700 -0.046 0.000 0.790 272 V N 1.721 121.553 119.914 -0.136 0.000 3.330 272 V HA -0.054 4.085 4.120 0.030 0.000 0.273 272 V C 1.907 177.779 176.094 -0.371 0.000 1.179 272 V CA 1.784 63.857 62.300 -0.378 0.000 1.174 272 V CB -1.599 30.070 31.823 -0.258 0.000 0.794 272 V HN 0.583 nan 8.190 nan 0.000 0.527 273 G N 0.616 109.285 108.800 -0.218 0.000 2.471 273 G HA2 -0.100 3.878 3.960 0.030 0.000 0.219 273 G HA3 -0.100 3.878 3.960 0.030 0.000 0.219 273 G C 1.365 176.168 174.900 -0.162 0.000 1.125 273 G CA 0.786 45.790 45.100 -0.160 0.000 0.775 273 G HN 0.566 nan 8.290 nan 0.000 0.548 274 L N 0.603 121.703 121.223 -0.206 0.000 2.187 274 L HA -0.024 4.334 4.340 0.030 0.000 0.213 274 L C 2.295 179.052 176.870 -0.189 0.000 1.100 274 L CA 0.987 55.734 54.840 -0.156 0.000 0.765 274 L CB -0.288 41.744 42.059 -0.046 0.000 0.904 274 L HN 0.447 nan 8.230 nan 0.000 0.437 275 I N -3.858 116.520 120.570 -0.320 0.000 3.877 275 I HA 0.462 4.650 4.170 0.030 0.000 0.332 275 I C 0.949 177.130 176.117 0.108 0.000 1.525 275 I CA 0.162 61.379 61.300 -0.139 0.000 1.146 275 I CB 0.055 37.942 38.000 -0.187 0.000 1.137 275 I HN 0.140 nan 8.210 nan 0.000 0.424 276 G N 1.897 110.714 108.800 0.027 0.000 2.182 276 G HA2 -0.232 3.747 3.960 0.030 0.000 0.248 276 G HA3 -0.232 3.747 3.960 0.030 0.000 0.248 276 G C -0.150 174.767 174.900 0.027 0.000 1.042 276 G CA 0.124 45.299 45.100 0.126 0.000 0.775 276 G HN 0.453 nan 8.290 nan 0.000 0.501 277 M N -0.037 119.416 119.600 -0.244 0.000 2.598 277 M HA 0.340 4.838 4.480 0.030 0.000 0.317 277 M C 0.319 176.467 176.300 -0.254 0.000 1.201 277 M CA -0.900 54.102 55.300 -0.496 0.000 0.971 277 M CB 1.301 33.504 32.600 -0.662 0.000 1.657 277 M HN 0.148 nan 8.290 nan 0.000 0.470 278 N N 0.730 119.313 118.700 -0.196 0.000 2.411 278 N HA 0.105 4.863 4.740 0.030 0.000 0.259 278 N C 0.284 175.768 175.510 -0.045 0.000 1.103 278 N CA -0.068 52.931 53.050 -0.085 0.000 0.954 278 N CB 1.015 39.472 38.487 -0.050 0.000 1.085 278 N HN 0.707 nan 8.380 nan 0.000 0.485 279 C N 3.610 122.878 119.300 -0.054 0.000 2.413 279 C HA -0.111 4.367 4.460 0.030 0.000 0.276 279 C C 2.638 177.615 174.990 -0.021 0.000 1.236 279 C CA 0.130 59.126 59.018 -0.037 0.000 1.735 279 C CB -0.849 26.863 27.740 -0.046 0.000 2.031 279 C HN 0.772 nan 8.230 nan 0.000 0.474 280 I N 0.782 121.332 120.570 -0.032 0.000 2.151 280 I HA -0.208 3.980 4.170 0.030 0.000 0.243 280 I C 2.350 178.435 176.117 -0.054 0.000 1.080 280 I CA 1.640 62.917 61.300 -0.039 0.000 1.339 280 I CB -0.623 37.352 38.000 -0.043 0.000 1.039 280 I HN 0.306 nan 8.210 nan 0.000 0.409 281 L N -1.342 119.842 121.223 -0.065 0.000 2.083 281 L HA -0.229 4.129 4.340 0.030 0.000 0.209 281 L C 2.461 179.280 176.870 -0.085 0.000 1.083 281 L CA 1.144 55.890 54.840 -0.157 0.000 0.752 281 L CB -0.595 41.359 42.059 -0.175 0.000 0.899 281 L HN 0.310 nan 8.230 nan 0.000 0.433 282 M N 0.166 119.866 119.600 0.166 0.000 2.175 282 M HA -0.161 4.337 4.480 0.030 0.000 0.264 282 M C 2.063 178.456 176.300 0.155 0.000 1.063 282 M CA 1.754 57.244 55.300 0.317 0.000 1.119 282 M CB -0.360 32.355 32.600 0.192 0.000 1.377 282 M HN -0.064 nan 8.290 nan 0.000 0.415 283 K N -0.632 119.790 120.400 0.036 0.000 2.211 283 K HA -0.194 4.144 4.320 0.030 0.000 0.203 283 K C 2.128 178.685 176.600 -0.071 0.000 1.050 283 K CA 1.465 57.738 56.287 -0.023 0.000 0.945 283 K CB -0.121 32.360 32.500 -0.033 0.000 0.732 283 K HN 0.591 nan 8.250 nan 0.000 0.451 284 Q N -0.259 119.497 119.800 -0.074 0.000 2.020 284 Q HA -0.194 4.164 4.340 0.030 0.000 0.198 284 Q C 1.963 177.908 176.000 -0.092 0.000 0.974 284 Q CA 1.260 56.991 55.803 -0.120 0.000 0.829 284 Q CB -0.205 28.434 28.738 -0.164 0.000 0.894 284 Q HN 0.284 nan 8.270 nan 0.000 0.433 285 Y N 1.253 121.458 120.300 -0.159 0.000 2.102 285 Y HA -0.306 4.261 4.550 0.030 0.000 0.280 285 Y C 1.838 177.769 175.900 0.052 0.000 1.178 285 Y CA 2.071 60.175 58.100 0.007 0.000 1.146 285 Y CB -0.360 38.228 38.460 0.214 0.000 0.968 285 Y HN 0.173 nan 8.280 nan 0.000 0.504 286 I N 0.165 120.716 120.570 -0.032 0.000 2.194 286 I HA -0.352 3.836 4.170 0.030 0.000 0.246 286 I C 2.316 178.177 176.117 -0.427 0.000 1.093 286 I CA 1.973 63.149 61.300 -0.206 0.000 1.355 286 I CB -0.517 37.408 38.000 -0.125 0.000 1.046 286 I HN 0.370 nan 8.210 nan 0.000 0.413 287 E N 0.467 120.353 120.200 -0.522 0.000 2.077 287 E HA -0.258 4.110 4.350 0.030 0.000 0.193 287 E C 2.130 178.360 176.600 -0.616 0.000 0.989 287 E CA 1.429 57.225 56.400 -1.007 0.000 0.800 287 E CB -0.333 28.676 29.700 -1.151 0.000 0.746 287 E HN 0.463 nan 8.360 nan 0.000 0.452 288 F N 1.807 121.477 119.950 -0.467 0.000 2.154 288 F HA -0.225 4.319 4.527 0.029 0.000 0.301 288 F C 2.006 177.616 175.800 -0.317 0.000 1.087 288 F CA 1.052 58.857 58.000 -0.325 0.000 1.274 288 F CB -0.415 38.408 39.000 -0.296 0.000 1.009 288 F HN -0.221 nan 8.300 nan 0.000 0.485 289 V N 0.752 120.168 119.914 -0.831 0.000 2.270 289 V HA -0.232 3.906 4.120 0.030 0.000 0.245 289 V C 2.863 178.666 176.094 -0.485 0.000 1.043 289 V CA 1.785 63.605 62.300 -0.799 0.000 1.014 289 V CB -1.499 29.967 31.823 -0.596 0.000 0.645 289 V HN 0.501 nan 8.190 nan 0.000 0.447 290 A N -0.181 122.413 122.820 -0.377 0.000 1.948 290 A HA -0.316 4.022 4.320 0.030 0.000 0.220 290 A C 1.924 179.450 177.584 -0.098 0.000 1.177 290 A CA 2.420 54.335 52.037 -0.203 0.000 0.636 290 A CB -0.688 18.219 19.000 -0.155 0.000 0.815 290 A HN 0.572 nan 8.150 nan 0.000 0.449 291 D N -1.067 119.269 120.400 -0.106 0.000 2.084 291 D HA -0.124 4.534 4.640 0.030 0.000 0.196 291 D C 2.096 178.336 176.300 -0.101 0.000 0.985 291 D CA 1.331 55.326 54.000 -0.008 0.000 0.826 291 D CB -0.319 40.509 40.800 0.046 0.000 0.978 291 D HN 0.470 nan 8.370 nan 0.000 0.456 292 R N 0.022 120.363 120.500 -0.265 0.000 2.170 292 R HA -0.167 4.191 4.340 0.030 0.000 0.242 292 R C 2.047 178.248 176.300 -0.164 0.000 1.145 292 R CA 0.864 56.808 56.100 -0.260 0.000 0.984 292 R CB -0.276 29.730 30.300 -0.490 0.000 0.869 292 R HN 0.166 nan 8.270 nan 0.000 0.455 293 L N 0.483 121.611 121.223 -0.157 0.000 2.131 293 L HA -0.028 4.330 4.340 0.030 0.000 0.206 293 L C 1.828 178.652 176.870 -0.076 0.000 1.087 293 L CA 1.428 56.201 54.840 -0.111 0.000 0.767 293 L CB -0.241 41.754 42.059 -0.107 0.000 0.917 293 L HN 0.189 nan 8.230 nan 0.000 0.441 294 L N -1.631 119.575 121.223 -0.029 0.000 1.994 294 L HA -0.195 4.163 4.340 0.030 0.000 0.208 294 L C 2.596 179.486 176.870 0.033 0.000 1.071 294 L CA 1.400 56.277 54.840 0.061 0.000 0.745 294 L CB -0.953 41.162 42.059 0.095 0.000 0.892 294 L HN 0.188 nan 8.230 nan 0.000 0.431 295 V N 0.028 119.944 119.914 0.004 0.000 2.324 295 V HA -0.336 3.802 4.120 0.030 0.000 0.250 295 V C 2.553 178.607 176.094 -0.066 0.000 1.060 295 V CA 2.350 64.642 62.300 -0.014 0.000 1.042 295 V CB -0.134 31.683 31.823 -0.010 0.000 0.650 295 V HN 0.530 nan 8.190 nan 0.000 0.450 296 E N 0.220 120.373 120.200 -0.078 0.000 2.077 296 E HA -0.147 4.221 4.350 0.030 0.000 0.193 296 E C 1.679 178.195 176.600 -0.140 0.000 0.989 296 E CA 1.555 57.902 56.400 -0.089 0.000 0.800 296 E CB -0.430 29.224 29.700 -0.078 0.000 0.746 296 E HN 0.692 nan 8.360 nan 0.000 0.452 297 L N -0.332 120.757 121.223 -0.224 0.000 2.693 297 L HA 0.209 4.567 4.340 0.030 0.000 0.242 297 L C 0.972 177.465 176.870 -0.628 0.000 1.157 297 L CA 0.225 54.814 54.840 -0.418 0.000 0.929 297 L CB -0.690 40.994 42.059 -0.625 0.000 1.103 297 L HN 0.346 nan 8.230 nan 0.000 0.430 298 G N -0.097 108.465 108.800 -0.395 0.000 2.314 298 G HA2 -0.292 3.687 3.960 0.030 0.000 0.292 298 G HA3 -0.292 3.687 3.960 0.030 0.000 0.292 298 G C -0.227 174.389 174.900 -0.474 0.000 1.059 298 G CA 0.029 44.903 45.100 -0.377 0.000 0.982 298 G HN 0.220 nan 8.290 nan 0.000 0.505 299 F N -0.387 119.565 119.950 0.003 0.000 2.900 299 F HA 0.824 5.371 4.527 0.033 0.000 0.375 299 F C 0.797 176.593 175.800 -0.007 0.000 1.258 299 F CA -1.001 57.000 58.000 0.001 0.000 1.094 299 F CB 0.758 39.748 39.000 -0.017 0.000 1.505 299 F HN 0.051 nan 8.300 nan 0.000 0.510 300 S N -0.276 115.567 115.700 0.239 0.000 2.549 300 S HA 0.453 4.941 4.470 0.030 0.000 0.297 300 S C -0.680 173.962 174.600 0.070 0.000 1.115 300 S CA -0.999 57.266 58.200 0.107 0.000 1.059 300 S CB 1.446 64.685 63.200 0.065 0.000 1.046 300 S HN 0.263 nan 8.310 nan 0.000 0.506 301 K N 0.635 121.067 120.400 0.053 0.000 2.319 301 K HA 0.217 4.555 4.320 0.030 0.000 0.265 301 K C 0.429 177.027 176.600 -0.003 0.000 1.000 301 K CA -0.218 56.099 56.287 0.051 0.000 0.943 301 K CB 0.543 33.086 32.500 0.071 0.000 0.950 301 K HN 0.352 nan 8.250 nan 0.000 0.485 302 V N 2.008 121.898 119.914 -0.041 0.000 3.485 302 V HA 0.090 4.229 4.120 0.030 0.000 0.280 302 V C 0.284 176.146 176.094 -0.386 0.000 1.495 302 V CA 0.422 62.582 62.300 -0.234 0.000 1.018 302 V CB -0.005 31.599 31.823 -0.364 0.000 0.818 302 V HN 0.753 nan 8.190 nan 0.000 0.436 303 F N 0.029 119.962 119.950 -0.027 0.000 2.390 303 F HA 0.359 4.904 4.527 0.030 0.000 0.281 303 F C 1.424 177.217 175.800 -0.012 0.000 1.016 303 F CA 0.502 58.489 58.000 -0.023 0.000 1.286 303 F CB 0.133 39.117 39.000 -0.027 0.000 1.134 303 F HN 0.037 nan 8.300 nan 0.000 0.597 304 Q N -0.706 119.218 119.800 0.207 0.000 2.498 304 Q HA -0.127 4.231 4.340 0.030 0.000 0.270 304 Q C -0.171 175.896 176.000 0.112 0.000 0.936 304 Q CA 0.732 56.607 55.803 0.119 0.000 1.078 304 Q CB -2.409 26.368 28.738 0.065 0.000 1.322 304 Q HN 0.371 nan 8.270 nan 0.000 0.582 305 A N 0.623 123.533 122.820 0.149 0.000 2.366 305 A HA 0.461 4.799 4.320 0.030 0.000 0.272 305 A C 0.493 178.104 177.584 0.045 0.000 1.135 305 A CA -0.158 51.922 52.037 0.072 0.000 0.804 305 A CB 0.501 19.514 19.000 0.021 0.000 1.064 305 A HN 0.215 nan 8.150 nan 0.000 0.499 306 E N 0.902 121.054 120.200 -0.080 0.000 2.318 306 E HA 0.123 4.491 4.350 0.030 0.000 0.265 306 E C -0.407 175.929 176.600 -0.441 0.000 1.069 306 E CA -0.678 55.580 56.400 -0.236 0.000 0.893 306 E CB 0.731 30.309 29.700 -0.202 0.000 1.076 306 E HN 0.691 nan 8.360 nan 0.000 0.414 307 N N 2.487 120.679 118.700 -0.848 0.000 2.420 307 N HA 0.036 4.795 4.740 0.030 0.000 0.262 307 N C -1.676 173.534 175.510 -0.499 0.000 1.144 307 N CA -1.393 51.141 53.050 -0.859 0.000 0.952 307 N CB 0.807 38.586 38.487 -1.180 0.000 1.081 307 N HN 0.221 nan 8.380 nan 0.000 0.480 308 P HA 0.026 nan 4.420 nan 0.000 0.227 308 P C -0.621 176.300 177.300 -0.632 0.000 1.161 308 P CA 0.541 63.263 63.100 -0.630 0.000 0.788 308 P CB 0.136 31.337 31.700 -0.832 0.000 0.822 309 F N 2.561 122.306 119.950 -0.342 0.000 2.350 309 F HA 0.139 4.684 4.527 0.030 0.000 0.365 309 F C 1.567 177.019 175.800 -0.580 0.000 1.122 309 F CA -1.372 56.245 58.000 -0.639 0.000 1.139 309 F CB 0.295 38.547 39.000 -1.245 0.000 1.220 309 F HN -0.148 nan 8.300 nan 0.000 0.499 310 D N 2.639 122.943 120.400 -0.160 0.000 2.178 310 D HA -0.257 4.401 4.640 0.030 0.000 0.201 310 D C 1.675 177.949 176.300 -0.042 0.000 0.980 310 D CA 1.120 55.075 54.000 -0.074 0.000 0.842 310 D CB -0.864 39.955 40.800 0.030 0.000 0.948 310 D HN 0.475 nan 8.370 nan 0.000 0.472 311 F N -0.347 119.673 119.950 0.117 0.000 2.641 311 F HA 0.191 4.736 4.527 0.030 0.000 0.298 311 F C 1.720 177.508 175.800 -0.019 0.000 1.146 311 F CA 0.041 58.086 58.000 0.075 0.000 1.464 311 F CB -0.679 38.405 39.000 0.140 0.000 1.101 311 F HN -0.217 nan 8.300 nan 0.000 0.585 312 M N 0.950 120.375 119.600 -0.291 0.000 2.696 312 M HA 0.084 4.583 4.480 0.030 0.000 0.220 312 M C -0.516 175.710 176.300 -0.124 0.000 1.133 312 M CA 0.606 55.772 55.300 -0.224 0.000 1.016 312 M CB -1.203 31.276 32.600 -0.201 0.000 1.740 312 M HN 0.134 nan 8.290 nan 0.000 0.502 313 E N 2.105 122.262 120.200 -0.071 0.000 2.121 313 E HA 0.261 4.630 4.350 0.030 0.000 0.255 313 E C -0.288 176.292 176.600 -0.034 0.000 0.906 313 E CA -0.242 56.136 56.400 -0.037 0.000 0.745 313 E CB 0.592 30.286 29.700 -0.011 0.000 1.155 313 E HN 0.400 nan 8.360 nan 0.000 0.424 314 N N 2.703 121.361 118.700 -0.070 0.000 3.002 314 N HA 0.526 5.284 4.740 0.030 0.000 0.331 314 N C -0.205 175.313 175.510 0.014 0.000 1.384 314 N CA -0.878 52.151 53.050 -0.036 0.000 0.780 314 N CB 1.178 39.583 38.487 -0.137 0.000 1.492 314 N HN 0.226 nan 8.380 nan 0.000 0.608 315 I N -3.861 116.744 120.570 0.059 0.000 2.488 315 I HA 0.380 4.568 4.170 0.030 0.000 0.299 315 I C 0.520 176.683 176.117 0.077 0.000 0.984 315 I CA -0.547 60.791 61.300 0.063 0.000 1.250 315 I CB 1.669 39.711 38.000 0.069 0.000 1.389 315 I HN 0.795 nan 8.210 nan 0.000 0.488 316 S N 2.506 118.238 115.700 0.053 0.000 3.091 316 S HA -0.094 4.394 4.470 0.030 0.000 0.275 316 S C -0.366 174.251 174.600 0.028 0.000 1.306 316 S CA 0.994 59.217 58.200 0.038 0.000 1.083 316 S CB -1.146 62.077 63.200 0.038 0.000 1.313 316 S HN 0.668 nan 8.310 nan 0.000 0.673 317 L N 0.000 121.242 121.223 0.032 0.000 2.949 317 L HA 0.000 4.358 4.340 0.030 0.000 0.249 317 L CA 0.000 54.857 54.840 0.028 0.000 0.813 317 L CB 0.000 42.074 42.059 0.025 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502