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 2dg2_1_E DATA FIRST_RESID 26 DATA SEQUENCE AVKYLSQEEA QAVDQELFNE YQFSVDQLXE LAGLSCATAI AKAYPPTSXS DATA SEQUENCE KSPPTVLVIC GPGNNGGDGL VCARHLKLFG YQPTIYYPKR PNKPLFTGLV DATA SEQUENCE TQCQKXDIPF LGEXPPEPXX VDELYELVVD AIFGFSFKGD VREPFHSILS DATA SEQUENCE VLSGLTVPIA SIDIPSGWDV EKGNPSGIQP DLLISLTAPK KSATHFTGRY DATA SEQUENCE HYLGGRFVPP ALEKKYQLNL PSYPDTECVY RLQ 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.597 177.584 0.021 0.000 1.274 26 A CA 0.000 52.043 52.037 0.010 0.000 0.836 26 A CB 0.000 19.014 19.000 0.022 0.000 0.831 27 V N 2.231 122.164 119.914 0.033 0.000 2.637 27 V HA 0.337 4.457 4.120 0.001 0.000 0.296 27 V C 0.810 176.996 176.094 0.153 0.000 1.046 27 V CA 0.402 62.715 62.300 0.023 0.000 1.066 27 V CB 0.933 32.714 31.823 -0.070 0.000 0.968 27 V HN 1.027 nan 8.190 nan 0.000 0.483 28 K N 5.263 125.724 120.400 0.101 0.000 2.180 28 K HA 0.192 4.513 4.320 0.001 0.000 0.251 28 K C -1.297 175.467 176.600 0.273 0.000 1.014 28 K CA -0.081 56.309 56.287 0.171 0.000 0.913 28 K CB 0.444 32.995 32.500 0.084 0.000 1.008 28 K HN 0.728 nan 8.250 nan 0.000 0.490 29 Y N 2.925 123.225 120.300 -0.001 0.000 2.338 29 Y HA 0.253 4.804 4.550 0.001 0.000 0.328 29 Y C -0.252 175.651 175.900 0.006 0.000 0.965 29 Y CA -1.177 56.927 58.100 0.007 0.000 1.208 29 Y CB 1.222 39.698 38.460 0.026 0.000 1.132 29 Y HN 0.305 nan 8.280 nan 0.000 0.469 30 L N 3.269 124.524 121.223 0.053 0.000 2.461 30 L HA 0.146 4.486 4.340 0.001 0.000 0.272 30 L C 0.857 177.768 176.870 0.068 0.000 1.197 30 L CA -0.140 54.713 54.840 0.023 0.000 0.836 30 L CB 0.687 42.693 42.059 -0.089 0.000 1.105 30 L HN 0.638 nan 8.230 nan 0.000 0.477 31 S N 1.458 117.203 115.700 0.075 0.000 2.624 31 S HA 0.023 4.493 4.470 0.001 0.000 0.263 31 S C 0.704 175.360 174.600 0.092 0.000 1.287 31 S CA -0.321 57.936 58.200 0.095 0.000 0.990 31 S CB 1.289 64.546 63.200 0.094 0.000 0.950 31 S HN 0.739 nan 8.310 nan 0.000 0.561 32 Q N 0.220 120.098 119.800 0.130 0.000 2.224 32 Q HA -0.170 4.171 4.340 0.001 0.000 0.203 32 Q C 1.883 177.985 176.000 0.171 0.000 0.970 32 Q CA 1.919 57.831 55.803 0.182 0.000 0.865 32 Q CB -0.223 28.631 28.738 0.192 0.000 0.922 32 Q HN 0.965 nan 8.270 nan 0.000 0.445 33 E N -0.172 120.103 120.200 0.126 0.000 2.076 33 E HA -0.167 4.183 4.350 0.001 0.000 0.190 33 E C 1.569 178.233 176.600 0.107 0.000 0.979 33 E CA 1.056 57.528 56.400 0.120 0.000 0.807 33 E CB -0.243 29.520 29.700 0.105 0.000 0.761 33 E HN 0.414 nan 8.360 nan 0.000 0.454 34 E N 1.535 121.784 120.200 0.082 0.000 2.038 34 E HA -0.264 4.086 4.350 0.001 0.000 0.195 34 E C 2.341 178.878 176.600 -0.105 0.000 1.000 34 E CA 1.239 57.660 56.400 0.035 0.000 0.803 34 E CB -0.400 29.321 29.700 0.035 0.000 0.750 34 E HN 0.417 nan 8.360 nan 0.000 0.448 35 A N 1.308 124.055 122.820 -0.122 0.000 1.958 35 A HA -0.324 3.996 4.320 0.001 0.000 0.221 35 A C 2.115 179.646 177.584 -0.088 0.000 1.178 35 A CA 2.065 53.944 52.037 -0.263 0.000 0.642 35 A CB -0.600 18.141 19.000 -0.431 0.000 0.816 35 A HN 0.201 nan 8.150 nan 0.000 0.453 36 Q N -1.241 118.651 119.800 0.153 0.000 2.245 36 Q HA 0.151 4.492 4.340 0.001 0.000 0.201 36 Q C 2.247 178.352 176.000 0.176 0.000 0.955 36 Q CA 1.057 57.027 55.803 0.278 0.000 0.870 36 Q CB -0.279 28.616 28.738 0.262 0.000 0.945 36 Q HN 0.708 nan 8.270 nan 0.000 0.461 37 A N -0.415 122.467 122.820 0.104 0.000 1.832 37 A HA -0.121 4.199 4.320 0.001 0.000 0.214 37 A C 2.157 179.791 177.584 0.084 0.000 1.204 37 A CA 1.243 53.360 52.037 0.134 0.000 0.606 37 A CB -0.965 18.162 19.000 0.213 0.000 0.849 37 A HN 0.196 nan 8.150 nan 0.000 0.445 38 V N 0.866 120.682 119.914 -0.164 0.000 2.250 38 V HA -0.393 3.728 4.120 0.001 0.000 0.253 38 V C 2.240 178.323 176.094 -0.019 0.000 1.065 38 V CA 2.803 64.963 62.300 -0.234 0.000 1.039 38 V CB -1.125 30.429 31.823 -0.448 0.000 0.647 38 V HN 0.619 nan 8.190 nan 0.000 0.446 39 D N -1.273 119.163 120.400 0.061 0.000 2.117 39 D HA -0.184 4.456 4.640 0.001 0.000 0.197 39 D C 2.285 178.807 176.300 0.369 0.000 0.987 39 D CA 1.223 55.373 54.000 0.250 0.000 0.829 39 D CB -0.218 40.845 40.800 0.437 0.000 0.961 39 D HN 0.362 nan 8.370 nan 0.000 0.460 40 Q N 0.721 120.700 119.800 0.299 0.000 2.050 40 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 40 Q C 1.854 178.020 176.000 0.276 0.000 0.980 40 Q CA 1.310 57.294 55.803 0.301 0.000 0.840 40 Q CB -0.033 28.834 28.738 0.215 0.000 0.898 40 Q HN 0.430 nan 8.270 nan 0.000 0.424 41 E N 0.314 120.656 120.200 0.237 0.000 2.035 41 E HA -0.226 4.125 4.350 0.001 0.000 0.204 41 E C 2.302 179.076 176.600 0.290 0.000 1.025 41 E CA 1.597 58.160 56.400 0.272 0.000 0.835 41 E CB -0.338 29.557 29.700 0.325 0.000 0.764 41 E HN 0.329 nan 8.360 nan 0.000 0.457 42 L N -0.237 121.078 121.223 0.153 0.000 2.089 42 L HA -0.238 4.103 4.340 0.001 0.000 0.213 42 L C 2.294 179.141 176.870 -0.038 0.000 1.079 42 L CA 1.331 56.183 54.840 0.020 0.000 0.758 42 L CB -0.373 41.467 42.059 -0.366 0.000 0.891 42 L HN 0.124 nan 8.230 nan 0.000 0.433 43 F N -1.196 118.883 119.950 0.215 0.000 2.743 43 F HA 0.020 4.548 4.527 0.002 0.000 0.297 43 F C 1.745 177.619 175.800 0.123 0.000 1.131 43 F CA 0.476 58.571 58.000 0.159 0.000 1.426 43 F CB -0.224 38.844 39.000 0.114 0.000 1.116 43 F HN 0.117 nan 8.300 nan 0.000 0.583 44 N N -0.785 118.070 118.700 0.259 0.000 3.046 44 N HA 0.033 4.774 4.740 0.001 0.000 0.240 44 N C 1.252 176.825 175.510 0.104 0.000 1.017 44 N CA 0.014 53.167 53.050 0.171 0.000 1.126 44 N CB 0.047 38.634 38.487 0.166 0.000 1.642 44 N HN -0.134 nan 8.380 nan 0.000 0.548 45 E N 0.714 120.979 120.200 0.107 0.000 1.963 45 E HA -0.183 4.167 4.350 0.001 0.000 0.215 45 E C 1.184 177.758 176.600 -0.043 0.000 0.993 45 E CA 1.709 58.110 56.400 0.003 0.000 0.880 45 E CB -0.317 29.377 29.700 -0.011 0.000 0.811 45 E HN 0.318 nan 8.360 nan 0.000 0.539 46 Y N 0.542 120.823 120.300 -0.033 0.000 2.446 46 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 46 Y C 0.765 176.467 175.900 -0.330 0.000 1.159 46 Y CA 1.093 59.087 58.100 -0.176 0.000 1.297 46 Y CB -0.048 38.335 38.460 -0.129 0.000 0.974 46 Y HN 0.098 nan 8.280 nan 0.000 0.557 47 Q N -1.757 118.031 119.800 -0.020 0.000 2.481 47 Q HA -0.231 4.109 4.340 0.001 0.000 0.272 47 Q C -0.894 175.047 176.000 -0.099 0.000 1.157 47 Q CA 0.625 56.407 55.803 -0.035 0.000 0.935 47 Q CB -2.394 26.308 28.738 -0.059 0.000 1.338 47 Q HN 0.393 nan 8.270 nan 0.000 0.494 48 F N 0.941 120.882 119.950 -0.014 0.000 2.572 48 F HA 0.087 4.615 4.527 0.001 0.000 0.370 48 F C 1.657 177.480 175.800 0.038 0.000 1.103 48 F CA 0.640 58.583 58.000 -0.095 0.000 1.286 48 F CB 0.496 39.296 39.000 -0.333 0.000 1.105 48 F HN 0.064 nan 8.300 nan 0.000 0.583 49 S N 1.913 117.769 115.700 0.260 0.000 2.645 49 S HA 0.322 4.793 4.470 0.001 0.000 0.266 49 S C 0.845 175.663 174.600 0.364 0.000 1.258 49 S CA -0.842 57.523 58.200 0.276 0.000 0.990 49 S CB 1.320 64.602 63.200 0.137 0.000 0.967 49 S HN 0.367 nan 8.310 nan 0.000 0.556 50 V N 1.427 121.515 119.914 0.291 0.000 2.307 50 V HA -0.110 4.010 4.120 0.001 0.000 0.245 50 V C 2.169 178.309 176.094 0.075 0.000 1.045 50 V CA 2.193 64.621 62.300 0.214 0.000 1.024 50 V CB -1.324 30.463 31.823 -0.060 0.000 0.651 50 V HN 0.877 nan 8.190 nan 0.000 0.449 51 D N -0.142 120.265 120.400 0.012 0.000 2.170 51 D HA -0.266 4.375 4.640 0.001 0.000 0.193 51 D C 2.254 178.540 176.300 -0.022 0.000 1.004 51 D CA 1.716 55.700 54.000 -0.027 0.000 0.860 51 D CB -0.216 40.573 40.800 -0.019 0.000 0.931 51 D HN 0.512 nan 8.370 nan 0.000 0.448 52 Q N -0.495 119.302 119.800 -0.005 0.000 2.020 52 Q HA 0.029 4.369 4.340 0.001 0.000 0.198 52 Q C 0.940 176.832 176.000 -0.179 0.000 0.974 52 Q CA 0.506 56.280 55.803 -0.048 0.000 0.829 52 Q CB 0.092 28.840 28.738 0.016 0.000 0.894 52 Q HN 0.278 nan 8.270 nan 0.000 0.433 56 L N 0.955 122.164 121.223 -0.025 0.000 2.093 56 L HA 0.077 4.417 4.340 0.001 0.000 0.208 56 L C 2.461 179.379 176.870 0.080 0.000 1.085 56 L CA 1.491 56.349 54.840 0.029 0.000 0.755 56 L CB -0.469 41.661 42.059 0.119 0.000 0.904 56 L HN 0.285 nan 8.230 nan 0.000 0.435 57 A N 0.557 123.463 122.820 0.144 0.000 1.858 57 A HA -0.142 4.179 4.320 0.001 0.000 0.216 57 A C 2.432 180.032 177.584 0.027 0.000 1.190 57 A CA 1.815 53.936 52.037 0.141 0.000 0.617 57 A CB -1.413 17.685 19.000 0.164 0.000 0.827 57 A HN 0.422 nan 8.150 nan 0.000 0.443 58 G N -0.248 108.554 108.800 0.003 0.000 2.442 58 G HA2 -0.196 3.764 3.960 0.001 0.000 0.219 58 G HA3 -0.196 3.764 3.960 0.001 0.000 0.219 58 G C 1.491 176.329 174.900 -0.104 0.000 1.141 58 G CA 1.334 46.417 45.100 -0.028 0.000 0.763 58 G HN 0.553 nan 8.290 nan 0.000 0.554 59 L N 0.713 121.802 121.223 -0.222 0.000 2.093 59 L HA 0.101 4.441 4.340 0.001 0.000 0.208 59 L C 2.786 179.555 176.870 -0.168 0.000 1.085 59 L CA 2.395 56.974 54.840 -0.435 0.000 0.755 59 L CB -0.726 41.032 42.059 -0.501 0.000 0.904 59 L HN 0.191 nan 8.230 nan 0.000 0.435 60 S N -1.586 114.055 115.700 -0.099 0.000 2.368 60 S HA -0.195 4.276 4.470 0.001 0.000 0.224 60 S C 2.136 176.705 174.600 -0.052 0.000 1.029 60 S CA 1.361 59.528 58.200 -0.055 0.000 0.988 60 S CB -0.591 62.581 63.200 -0.046 0.000 0.838 60 S HN 0.709 nan 8.310 nan 0.000 0.462 61 C N 1.586 120.852 119.300 -0.057 0.000 2.413 61 C HA -0.008 4.453 4.460 0.001 0.000 0.276 61 C C 3.052 177.995 174.990 -0.078 0.000 1.236 61 C CA 0.689 59.665 59.018 -0.071 0.000 1.735 61 C CB -1.679 26.021 27.740 -0.066 0.000 2.031 61 C HN 0.715 nan 8.230 nan 0.000 0.474 62 A N 0.111 122.895 122.820 -0.059 0.000 1.940 62 A HA -0.206 4.114 4.320 0.001 0.000 0.219 62 A C 2.171 179.864 177.584 0.182 0.000 1.176 62 A CA 2.626 54.658 52.037 -0.008 0.000 0.631 62 A CB -1.054 17.886 19.000 -0.100 0.000 0.814 62 A HN 0.605 nan 8.150 nan 0.000 0.446 63 T N 0.043 114.711 114.554 0.189 0.000 2.737 63 T HA 0.055 4.406 4.350 0.001 0.000 0.265 63 T C 2.266 176.893 174.700 -0.122 0.000 1.038 63 T CA 1.442 63.605 62.100 0.105 0.000 1.144 63 T CB -0.448 68.447 68.868 0.046 0.000 0.866 63 T HN 0.600 nan 8.240 nan 0.000 0.434 64 A N 1.061 123.749 122.820 -0.220 0.000 1.940 64 A HA -0.044 4.276 4.320 0.001 0.000 0.219 64 A C 2.260 179.528 177.584 -0.527 0.000 1.176 64 A CA 1.272 52.974 52.037 -0.558 0.000 0.631 64 A CB -0.826 17.870 19.000 -0.508 0.000 0.814 64 A HN 0.514 nan 8.150 nan 0.000 0.446 65 I N -0.422 119.994 120.570 -0.256 0.000 2.286 65 I HA -0.258 3.913 4.170 0.001 0.000 0.248 65 I C 2.829 178.903 176.117 -0.071 0.000 1.115 65 I CA 1.119 62.338 61.300 -0.134 0.000 1.392 65 I CB -0.138 37.783 38.000 -0.132 0.000 1.065 65 I HN 0.348 nan 8.210 nan 0.000 0.418 66 A N 0.075 122.879 122.820 -0.027 0.000 2.067 66 A HA -0.117 4.204 4.320 0.001 0.000 0.217 66 A C 2.261 179.808 177.584 -0.061 0.000 1.156 66 A CA 1.053 53.152 52.037 0.103 0.000 0.683 66 A CB -0.252 18.832 19.000 0.140 0.000 0.808 66 A HN 0.278 nan 8.150 nan 0.000 0.455 67 K N -0.310 119.968 120.400 -0.204 0.000 2.076 67 K HA 0.045 4.365 4.320 0.001 0.000 0.204 67 K C 2.284 178.702 176.600 -0.303 0.000 1.051 67 K CA 1.040 57.195 56.287 -0.220 0.000 0.949 67 K CB -0.206 32.166 32.500 -0.213 0.000 0.726 67 K HN 0.402 nan 8.250 nan 0.000 0.443 68 A N 0.488 122.973 122.820 -0.559 0.000 1.930 68 A HA -0.074 4.247 4.320 0.001 0.000 0.215 68 A C 0.475 177.518 177.584 -0.901 0.000 1.176 68 A CA 0.955 52.401 52.037 -0.985 0.000 0.632 68 A CB -0.161 17.917 19.000 -1.536 0.000 0.819 68 A HN 0.307 nan 8.150 nan 0.000 0.445 69 Y N 0.347 120.567 120.300 -0.134 0.000 2.562 69 Y HA 0.317 4.868 4.550 0.001 0.000 0.363 69 Y C -2.615 173.350 175.900 0.108 0.000 0.991 69 Y CA -2.822 55.286 58.100 0.013 0.000 1.121 69 Y CB 0.509 39.003 38.460 0.057 0.000 1.159 69 Y HN 0.158 nan 8.280 nan 0.000 0.651 70 P HA 0.116 nan 4.420 nan 0.000 0.271 70 P C -2.206 175.120 177.300 0.043 0.000 1.216 70 P CA -1.528 61.624 63.100 0.087 0.000 0.776 70 P CB 1.432 33.136 31.700 0.007 0.000 0.881 71 P HA -0.215 nan 4.420 nan 0.000 0.217 71 P C 1.664 178.912 177.300 -0.087 0.000 1.151 71 P CA 2.235 65.211 63.100 -0.206 0.000 0.849 71 P CB -0.543 30.944 31.700 -0.355 0.000 0.787 72 T N -3.238 111.282 114.554 -0.057 0.000 2.833 72 T HA -0.091 4.259 4.350 0.001 0.000 0.269 72 T C 1.217 175.916 174.700 -0.002 0.000 1.054 72 T CA 0.961 63.044 62.100 -0.029 0.000 1.135 72 T CB -1.101 67.752 68.868 -0.025 0.000 0.869 72 T HN 0.249 nan 8.240 nan 0.000 0.466 76 K N 1.597 121.999 120.400 0.003 0.000 2.202 76 K HA 0.623 4.943 4.320 0.001 0.000 0.264 76 K C -0.679 175.914 176.600 -0.013 0.000 1.010 76 K CA 0.260 56.545 56.287 -0.004 0.000 0.940 76 K CB 1.265 33.765 32.500 0.000 0.000 0.983 76 K HN 0.303 nan 8.250 nan 0.000 0.475 77 S N 2.633 118.323 115.700 -0.018 0.000 2.776 77 S HA 0.328 4.799 4.470 0.001 0.000 0.284 77 S C -2.461 172.126 174.600 -0.023 0.000 1.160 77 S CA -1.379 56.803 58.200 -0.031 0.000 1.051 77 S CB 0.668 63.849 63.200 -0.031 0.000 1.037 77 S HN 0.441 nan 8.310 nan 0.000 0.485 78 P HA 0.436 nan 4.420 nan 0.000 0.272 78 P C -2.984 174.302 177.300 -0.024 0.000 1.223 78 P CA -1.337 61.737 63.100 -0.043 0.000 0.784 78 P CB -0.357 31.331 31.700 -0.020 0.000 0.923 79 P HA 0.162 nan 4.420 nan 0.000 0.278 79 P C -0.221 177.166 177.300 0.145 0.000 1.238 79 P CA -0.146 62.972 63.100 0.030 0.000 0.794 79 P CB 0.401 32.101 31.700 0.000 0.000 0.955 80 T N -0.824 113.818 114.554 0.146 0.000 2.907 80 T HA 0.682 5.032 4.350 0.001 0.000 0.284 80 T C -0.394 174.427 174.700 0.201 0.000 1.004 80 T CA -0.689 61.521 62.100 0.184 0.000 1.063 80 T CB 0.673 69.639 68.868 0.164 0.000 0.992 80 T HN 0.147 nan 8.240 nan 0.000 0.483 81 V N 2.672 122.686 119.914 0.167 0.000 2.817 81 V HA 0.476 4.596 4.120 0.001 0.000 0.303 81 V C -1.144 174.869 176.094 -0.136 0.000 1.151 81 V CA -0.966 61.343 62.300 0.016 0.000 0.929 81 V CB 1.807 33.593 31.823 -0.062 0.000 1.030 81 V HN 0.992 nan 8.190 nan 0.000 0.427 82 L N 6.075 127.117 121.223 -0.301 0.000 2.287 82 L HA 0.786 5.127 4.340 0.001 0.000 0.287 82 L C -0.673 176.007 176.870 -0.317 0.000 1.022 82 L CA 0.011 54.523 54.840 -0.546 0.000 0.814 82 L CB 1.632 43.160 42.059 -0.884 0.000 1.217 82 L HN 0.468 nan 8.230 nan 0.000 0.420 83 V N 7.091 126.840 119.914 -0.276 0.000 2.357 83 V HA 0.436 4.556 4.120 0.001 0.000 0.284 83 V C 0.110 176.097 176.094 -0.178 0.000 1.018 83 V CA -0.380 61.790 62.300 -0.217 0.000 0.841 83 V CB 1.347 33.034 31.823 -0.227 0.000 0.991 83 V HN 0.607 nan 8.190 nan 0.000 0.437 84 I N 4.568 125.059 120.570 -0.132 0.000 2.307 84 I HA 0.352 4.522 4.170 0.001 0.000 0.289 84 I C -0.255 175.793 176.117 -0.115 0.000 1.021 84 I CA -0.043 61.224 61.300 -0.055 0.000 1.224 84 I CB 1.016 39.015 38.000 -0.001 0.000 1.376 84 I HN 0.535 nan 8.210 nan 0.000 0.470 85 C N 5.403 124.634 119.300 -0.115 0.000 2.295 85 C HA 0.624 5.084 4.460 0.001 0.000 0.331 85 C C 1.256 176.208 174.990 -0.063 0.000 1.280 85 C CA -0.617 58.293 59.018 -0.181 0.000 1.746 85 C CB 0.319 27.807 27.740 -0.420 0.000 2.328 85 C HN 0.934 nan 8.230 nan 0.000 0.521 86 G N 3.429 112.090 108.800 -0.231 0.000 2.525 86 G HA2 0.383 4.344 3.960 0.001 0.000 0.276 86 G HA3 0.383 4.344 3.960 0.001 0.000 0.276 86 G C -1.375 173.493 174.900 -0.054 0.000 1.388 86 G CA -0.311 44.561 45.100 -0.380 0.000 1.050 86 G HN 0.520 nan 8.290 nan 0.000 0.520 87 P HA 0.188 nan 4.420 nan 0.000 0.252 87 P C 0.873 178.125 177.300 -0.080 0.000 1.218 87 P CA 0.722 63.829 63.100 0.011 0.000 0.807 87 P CB 0.894 32.662 31.700 0.115 0.000 1.072 88 G N 0.159 108.935 108.800 -0.040 0.000 3.194 88 G HA2 0.146 4.107 3.960 0.001 0.000 0.160 88 G HA3 0.146 4.107 3.960 0.001 0.000 0.160 88 G C 0.820 175.797 174.900 0.128 0.000 1.267 88 G CA -0.123 44.985 45.100 0.013 0.000 0.962 88 G HN -0.094 nan 8.290 nan 0.000 0.612 89 N N 0.457 119.270 118.700 0.188 0.000 2.171 89 N HA -0.104 4.636 4.740 0.001 0.000 0.184 89 N C 1.888 177.484 175.510 0.143 0.000 1.021 89 N CA 0.582 53.770 53.050 0.230 0.000 0.854 89 N CB -0.364 38.220 38.487 0.162 0.000 0.994 89 N HN 0.462 nan 8.380 nan 0.000 0.426 90 N N 0.925 119.666 118.700 0.069 0.000 2.149 90 N HA -0.126 4.614 4.740 0.001 0.000 0.188 90 N C 1.724 177.208 175.510 -0.042 0.000 1.019 90 N CA 1.318 54.371 53.050 0.005 0.000 0.857 90 N CB -0.144 38.315 38.487 -0.047 0.000 0.997 90 N HN 0.237 nan 8.380 nan 0.000 0.426 91 G N 0.019 108.791 108.800 -0.047 0.000 2.440 91 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 91 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 91 G C 1.513 176.375 174.900 -0.064 0.000 1.154 91 G CA 1.107 46.148 45.100 -0.099 0.000 0.767 91 G HN 0.450 nan 8.290 nan 0.000 0.552 92 G N 0.900 109.790 108.800 0.149 0.000 2.421 92 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 92 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 92 G C 1.459 176.359 174.900 -0.000 0.000 1.171 92 G CA 1.308 46.491 45.100 0.137 0.000 0.775 92 G HN 0.327 nan 8.290 nan 0.000 0.543 93 D N 0.771 121.178 120.400 0.013 0.000 2.133 93 D HA -0.108 4.532 4.640 0.001 0.000 0.195 93 D C 2.616 178.883 176.300 -0.054 0.000 0.997 93 D CA 1.417 55.411 54.000 -0.010 0.000 0.840 93 D CB -0.825 39.981 40.800 0.011 0.000 0.947 93 D HN 0.330 nan 8.370 nan 0.000 0.452 94 G N 0.602 109.346 108.800 -0.095 0.000 2.418 94 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 94 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 94 G C 1.819 176.621 174.900 -0.163 0.000 1.158 94 G CA 0.395 45.409 45.100 -0.143 0.000 0.771 94 G HN 0.264 nan 8.290 nan 0.000 0.545 95 L N 0.221 121.340 121.223 -0.174 0.000 2.046 95 L HA -0.099 4.242 4.340 0.001 0.000 0.208 95 L C 2.996 179.811 176.870 -0.092 0.000 1.077 95 L CA 0.512 55.265 54.840 -0.145 0.000 0.747 95 L CB -0.646 41.346 42.059 -0.110 0.000 0.896 95 L HN 0.085 nan 8.230 nan 0.000 0.432 96 V N -0.717 119.162 119.914 -0.057 0.000 2.261 96 V HA -0.381 3.739 4.120 0.001 0.000 0.246 96 V C 2.696 178.807 176.094 0.029 0.000 1.047 96 V CA 1.993 64.293 62.300 0.001 0.000 1.015 96 V CB -0.638 31.205 31.823 0.034 0.000 0.642 96 V HN 0.681 nan 8.190 nan 0.000 0.446 97 C N 0.488 119.773 119.300 -0.024 0.000 2.385 97 C HA -0.264 4.196 4.460 0.001 0.000 0.275 97 C C 3.087 178.013 174.990 -0.107 0.000 1.207 97 C CA 1.330 60.312 59.018 -0.061 0.000 1.760 97 C CB -1.329 26.352 27.740 -0.097 0.000 2.051 97 C HN 0.612 nan 8.230 nan 0.000 0.467 98 A N 0.668 123.407 122.820 -0.136 0.000 1.877 98 A HA -0.217 4.104 4.320 0.001 0.000 0.216 98 A C 2.286 179.777 177.584 -0.155 0.000 1.186 98 A CA 2.034 53.974 52.037 -0.163 0.000 0.620 98 A CB -0.852 18.030 19.000 -0.197 0.000 0.822 98 A HN 0.813 nan 8.150 nan 0.000 0.443 99 R N -1.275 119.128 120.500 -0.163 0.000 2.073 99 R HA -0.198 4.143 4.340 0.001 0.000 0.234 99 R C 2.058 178.165 176.300 -0.321 0.000 1.134 99 R CA 1.924 57.892 56.100 -0.219 0.000 0.952 99 R CB -0.652 29.512 30.300 -0.226 0.000 0.850 99 R HN 0.654 nan 8.270 nan 0.000 0.433 100 H N 0.454 119.354 119.070 -0.284 0.000 2.423 100 H HA -0.059 4.498 4.556 0.001 0.000 0.297 100 H C 2.216 177.145 175.328 -0.665 0.000 1.075 100 H CA 1.585 57.320 56.048 -0.522 0.000 1.342 100 H CB 0.020 29.433 29.762 -0.582 0.000 1.395 100 H HN 0.273 nan 8.280 nan 0.000 0.530 101 L N 0.604 121.657 121.223 -0.283 0.000 2.083 101 L HA -0.194 4.146 4.340 0.001 0.000 0.209 101 L C 2.704 179.603 176.870 0.048 0.000 1.083 101 L CA 1.166 55.918 54.840 -0.147 0.000 0.752 101 L CB -0.255 41.682 42.059 -0.204 0.000 0.899 101 L HN 0.143 nan 8.230 nan 0.000 0.433 102 K N 0.679 121.062 120.400 -0.029 0.000 2.020 102 K HA -0.206 4.114 4.320 0.001 0.000 0.212 102 K C 2.039 178.664 176.600 0.042 0.000 1.050 102 K CA 1.555 57.855 56.287 0.022 0.000 0.929 102 K CB -0.190 32.293 32.500 -0.029 0.000 0.714 102 K HN 0.185 nan 8.250 nan 0.000 0.443 103 L N 0.053 121.250 121.223 -0.044 0.000 2.265 103 L HA -0.110 4.231 4.340 0.001 0.000 0.215 103 L C 1.476 178.481 176.870 0.224 0.000 1.117 103 L CA 0.417 55.272 54.840 0.025 0.000 0.782 103 L CB -0.248 41.779 42.059 -0.054 0.000 0.914 103 L HN 0.162 nan 8.230 nan 0.000 0.441 104 F N 0.213 120.244 119.950 0.134 0.000 2.804 104 F HA 0.248 4.775 4.527 0.000 0.000 0.303 104 F C 1.760 177.622 175.800 0.103 0.000 1.154 104 F CA 0.113 58.204 58.000 0.152 0.000 1.401 104 F CB -0.891 38.254 39.000 0.241 0.000 1.106 104 F HN 0.163 nan 8.300 nan 0.000 0.568 105 G N -0.599 108.343 108.800 0.236 0.000 2.140 105 G HA2 -0.288 3.672 3.960 0.001 0.000 0.211 105 G HA3 -0.288 3.672 3.960 0.001 0.000 0.211 105 G C -0.213 174.643 174.900 -0.073 0.000 1.013 105 G CA -0.497 44.634 45.100 0.052 0.000 0.705 105 G HN 0.342 nan 8.290 nan 0.000 0.508 106 Y N -0.803 119.541 120.300 0.073 0.000 2.534 106 Y HA 0.650 5.200 4.550 0.000 0.000 0.329 106 Y C 0.814 176.729 175.900 0.026 0.000 1.154 106 Y CA -0.677 57.452 58.100 0.049 0.000 1.192 106 Y CB 1.494 39.982 38.460 0.047 0.000 1.275 106 Y HN 0.101 nan 8.280 nan 0.000 0.491 107 Q N 4.448 124.369 119.800 0.201 0.000 2.560 107 Q HA 0.339 4.680 4.340 0.001 0.000 0.238 107 Q C -2.775 173.290 176.000 0.108 0.000 1.079 107 Q CA -2.253 53.622 55.803 0.119 0.000 0.866 107 Q CB 0.703 29.494 28.738 0.088 0.000 1.153 107 Q HN 0.294 nan 8.270 nan 0.000 0.530 108 P HA 0.284 nan 4.420 nan 0.000 0.279 108 P C -0.899 176.377 177.300 -0.040 0.000 1.252 108 P CA -0.270 62.820 63.100 -0.017 0.000 0.811 108 P CB 1.749 33.402 31.700 -0.079 0.000 1.035 109 T N 1.243 115.730 114.554 -0.112 0.000 2.933 109 T HA 0.596 4.946 4.350 0.001 0.000 0.305 109 T C -0.154 174.383 174.700 -0.273 0.000 1.092 109 T CA -0.307 61.706 62.100 -0.145 0.000 1.008 109 T CB 0.843 69.670 68.868 -0.067 0.000 1.102 109 T HN 0.216 nan 8.240 nan 0.000 0.469 110 I N 2.091 122.455 120.570 -0.344 0.000 2.646 110 I HA 0.520 4.690 4.170 0.001 0.000 0.299 110 I C -1.474 174.547 176.117 -0.159 0.000 1.036 110 I CA -1.125 59.930 61.300 -0.408 0.000 1.074 110 I CB 2.042 39.497 38.000 -0.909 0.000 1.258 110 I HN 0.583 nan 8.210 nan 0.000 0.430 111 Y N 6.150 126.346 120.300 -0.173 0.000 2.326 111 Y HA 0.420 4.970 4.550 0.001 0.000 0.329 111 Y C -1.672 174.312 175.900 0.140 0.000 0.973 111 Y CA -1.013 57.086 58.100 -0.002 0.000 1.162 111 Y CB 1.001 39.441 38.460 -0.034 0.000 1.147 111 Y HN 0.425 nan 8.280 nan 0.000 0.456 112 Y N 10.484 130.544 120.300 -0.400 0.000 2.662 112 Y HA 0.436 4.986 4.550 0.001 0.000 0.358 112 Y C -2.180 173.510 175.900 -0.349 0.000 1.041 112 Y CA -3.368 54.599 58.100 -0.221 0.000 1.184 112 Y CB 0.883 39.432 38.460 0.149 0.000 1.114 112 Y HN 0.462 nan 8.280 nan 0.000 0.650 113 P HA -0.056 nan 4.420 nan 0.000 0.217 113 P C -0.276 176.849 177.300 -0.292 0.000 1.154 113 P CA 1.115 63.942 63.100 -0.455 0.000 0.841 113 P CB 0.647 32.079 31.700 -0.447 0.000 0.788 114 K N 1.179 121.450 120.400 -0.214 0.000 2.464 114 K HA 0.309 4.630 4.320 0.001 0.000 0.252 114 K C -0.025 176.329 176.600 -0.410 0.000 1.000 114 K CA -0.243 55.925 56.287 -0.199 0.000 0.951 114 K CB 1.566 34.089 32.500 0.037 0.000 1.183 114 K HN 0.182 nan 8.250 nan 0.000 0.445 115 R N 2.883 123.038 120.500 -0.576 0.000 2.246 115 R HA 0.348 4.688 4.340 0.001 0.000 0.332 115 R C -2.254 173.836 176.300 -0.351 0.000 0.974 115 R CA -1.867 53.794 56.100 -0.732 0.000 0.837 115 R CB 0.444 30.265 30.300 -0.797 0.000 1.145 115 R HN 0.197 nan 8.270 nan 0.000 0.467 116 P HA -0.015 nan 4.420 nan 0.000 0.268 116 P C -0.578 176.673 177.300 -0.083 0.000 1.205 116 P CA -0.247 62.711 63.100 -0.238 0.000 0.771 116 P CB 0.506 31.952 31.700 -0.424 0.000 0.858 117 N N 2.593 121.272 118.700 -0.035 0.000 2.968 117 N HA 0.090 4.831 4.740 0.001 0.000 0.271 117 N C -0.758 174.792 175.510 0.066 0.000 1.174 117 N CA -0.230 52.828 53.050 0.014 0.000 1.096 117 N CB -0.323 38.157 38.487 -0.011 0.000 1.403 117 N HN 0.202 nan 8.380 nan 0.000 0.522 118 K N 1.911 122.404 120.400 0.154 0.000 2.469 118 K HA 0.315 4.636 4.320 0.001 0.000 0.254 118 K C -2.034 174.666 176.600 0.166 0.000 0.939 118 K CA -1.883 54.509 56.287 0.176 0.000 0.812 118 K CB 2.377 35.038 32.500 0.268 0.000 1.301 118 K HN 0.095 nan 8.250 nan 0.000 0.433 119 P HA -0.152 nan 4.420 nan 0.000 0.223 119 P C 1.326 178.632 177.300 0.009 0.000 1.151 119 P CA 0.576 63.704 63.100 0.045 0.000 0.787 119 P CB 0.269 31.981 31.700 0.019 0.000 0.788 120 L N 0.079 121.274 121.223 -0.047 0.000 1.978 120 L HA -0.184 4.156 4.340 0.001 0.000 0.218 120 L C 2.305 179.029 176.870 -0.244 0.000 1.075 120 L CA 2.121 56.820 54.840 -0.234 0.000 0.767 120 L CB -1.790 39.987 42.059 -0.471 0.000 0.890 120 L HN -0.188 nan 8.230 nan 0.000 0.434 121 F N -0.375 119.608 119.950 0.056 0.000 2.206 121 F HA -0.111 4.417 4.527 0.001 0.000 0.298 121 F C 2.684 178.542 175.800 0.096 0.000 1.090 121 F CA 1.471 59.534 58.000 0.106 0.000 1.323 121 F CB -1.445 37.651 39.000 0.161 0.000 1.028 121 F HN 0.320 nan 8.300 nan 0.000 0.492 122 T N -1.914 112.758 114.554 0.197 0.000 2.951 122 T HA 0.012 4.363 4.350 0.001 0.000 0.268 122 T C 2.279 177.011 174.700 0.053 0.000 1.073 122 T CA 1.189 63.350 62.100 0.102 0.000 1.134 122 T CB -0.853 68.048 68.868 0.055 0.000 0.884 122 T HN 0.260 nan 8.240 nan 0.000 0.479 123 G N 1.688 110.509 108.800 0.034 0.000 2.404 123 G HA2 0.013 3.974 3.960 0.001 0.000 0.215 123 G HA3 0.013 3.974 3.960 0.001 0.000 0.215 123 G C 1.520 176.428 174.900 0.014 0.000 1.174 123 G CA 0.685 45.789 45.100 0.006 0.000 0.780 123 G HN 0.519 nan 8.290 nan 0.000 0.537 124 L N 0.309 121.543 121.223 0.019 0.000 2.013 124 L HA -0.168 4.172 4.340 0.001 0.000 0.212 124 L C 3.008 179.942 176.870 0.107 0.000 1.073 124 L CA 0.879 55.743 54.840 0.041 0.000 0.753 124 L CB -0.687 41.388 42.059 0.027 0.000 0.890 124 L HN 0.094 nan 8.230 nan 0.000 0.432 125 V N -0.609 119.384 119.914 0.130 0.000 2.343 125 V HA -0.285 3.836 4.120 0.001 0.000 0.247 125 V C 2.536 178.639 176.094 0.015 0.000 1.051 125 V CA 2.391 64.735 62.300 0.074 0.000 1.036 125 V CB -0.814 30.957 31.823 -0.087 0.000 0.654 125 V HN 0.526 nan 8.190 nan 0.000 0.451 126 T N -0.611 113.946 114.554 0.004 0.000 2.777 126 T HA -0.247 4.103 4.350 0.001 0.000 0.266 126 T C 1.906 176.622 174.700 0.025 0.000 1.040 126 T CA 1.558 63.656 62.100 -0.003 0.000 1.141 126 T CB -0.264 68.599 68.868 -0.007 0.000 0.868 126 T HN 0.540 nan 8.240 nan 0.000 0.444 127 Q N 0.131 119.949 119.800 0.029 0.000 2.061 127 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 127 Q C 2.725 178.746 176.000 0.037 0.000 0.984 127 Q CA 1.662 57.473 55.803 0.014 0.000 0.846 127 Q CB -0.548 28.184 28.738 -0.011 0.000 0.902 127 Q HN 0.529 nan 8.270 nan 0.000 0.421 128 C N 0.542 119.900 119.300 0.098 0.000 2.453 128 C HA -0.135 4.325 4.460 0.001 0.000 0.277 128 C C 2.561 177.666 174.990 0.192 0.000 1.262 128 C CA 0.628 59.735 59.018 0.148 0.000 1.718 128 C CB -0.885 27.024 27.740 0.281 0.000 2.031 128 C HN 0.539 nan 8.230 nan 0.000 0.480 129 Q N 0.694 120.630 119.800 0.227 0.000 2.077 129 Q HA -0.144 4.197 4.340 0.001 0.000 0.206 129 Q C 1.304 177.358 176.000 0.088 0.000 0.989 129 Q CA 1.278 57.176 55.803 0.158 0.000 0.853 129 Q CB -0.079 28.692 28.738 0.056 0.000 0.907 129 Q HN 0.564 nan 8.270 nan 0.000 0.418 133 I N 2.874 123.484 120.570 0.066 0.000 2.312 133 I HA 0.246 4.416 4.170 0.001 0.000 0.290 133 I C -2.213 173.957 176.117 0.087 0.000 1.008 133 I CA -1.675 59.645 61.300 0.032 0.000 1.226 133 I CB 1.690 39.675 38.000 -0.026 0.000 1.371 133 I HN -0.287 nan 8.210 nan 0.000 0.468 134 P HA 0.231 nan 4.420 nan 0.000 0.285 134 P C -1.048 176.295 177.300 0.071 0.000 1.259 134 P CA -0.131 63.048 63.100 0.131 0.000 0.794 134 P CB 0.535 32.295 31.700 0.101 0.000 0.940 135 F N 1.997 121.992 119.950 0.074 0.000 2.410 135 F HA 0.323 4.851 4.527 0.000 0.000 0.349 135 F C 0.907 176.787 175.800 0.133 0.000 1.117 135 F CA -0.880 57.184 58.000 0.105 0.000 1.104 135 F CB 0.916 39.978 39.000 0.103 0.000 1.122 135 F HN 0.002 nan 8.300 nan 0.000 0.483 136 L N 2.851 124.255 121.223 0.302 0.000 2.371 136 L HA 0.293 4.633 4.340 0.001 0.000 0.272 136 L C 1.550 178.622 176.870 0.336 0.000 1.124 136 L CA -0.115 54.879 54.840 0.256 0.000 0.816 136 L CB 0.862 43.012 42.059 0.151 0.000 1.129 136 L HN 0.883 nan 8.230 nan 0.000 0.448 137 G N 1.756 110.681 108.800 0.208 0.000 2.418 137 G HA2 -0.116 3.844 3.960 0.001 0.000 0.217 137 G HA3 -0.116 3.844 3.960 0.001 0.000 0.217 137 G C 0.453 175.489 174.900 0.226 0.000 1.158 137 G CA 0.539 45.752 45.100 0.190 0.000 0.771 137 G HN 0.772 nan 8.290 nan 0.000 0.545 141 P HA 0.062 nan 4.420 nan 0.000 0.231 141 P C -0.182 177.107 177.300 -0.019 0.000 1.168 141 P CA 0.993 64.073 63.100 -0.034 0.000 0.779 141 P CB 0.841 32.525 31.700 -0.026 0.000 0.844 142 E N 0.678 120.869 120.200 -0.014 0.000 2.199 142 E HA 0.391 4.742 4.350 0.001 0.000 0.269 142 E C -2.270 174.330 176.600 -0.001 0.000 0.899 142 E CA -2.439 53.957 56.400 -0.007 0.000 0.772 142 E CB 0.808 30.504 29.700 -0.007 0.000 1.155 142 E HN 0.041 nan 8.360 nan 0.000 0.408 147 D N 1.234 121.651 120.400 0.028 0.000 2.149 147 D HA -0.131 4.510 4.640 0.001 0.000 0.198 147 D C 1.958 178.240 176.300 -0.030 0.000 0.990 147 D CA 1.623 55.630 54.000 0.011 0.000 0.839 147 D CB 0.146 40.949 40.800 0.003 0.000 0.948 147 D HN 0.581 nan 8.370 nan 0.000 0.460 148 E N -0.072 120.087 120.200 -0.068 0.000 2.170 148 E HA 0.011 4.361 4.350 0.001 0.000 0.191 148 E C 2.386 178.880 176.600 -0.178 0.000 0.981 148 E CA 0.177 56.519 56.400 -0.096 0.000 0.830 148 E CB 0.134 29.781 29.700 -0.088 0.000 0.775 148 E HN 0.339 nan 8.360 nan 0.000 0.470 149 L N -0.369 120.659 121.223 -0.324 0.000 2.179 149 L HA -0.036 4.305 4.340 0.001 0.000 0.208 149 L C 0.174 176.651 176.870 -0.655 0.000 1.096 149 L CA 0.695 55.135 54.840 -0.667 0.000 0.779 149 L CB 0.073 41.386 42.059 -1.242 0.000 0.922 149 L HN 0.024 nan 8.230 nan 0.000 0.443 150 Y N -1.164 119.122 120.300 -0.022 0.000 2.354 150 Y HA 0.222 4.773 4.550 0.001 0.000 0.330 150 Y C 0.758 176.639 175.900 -0.032 0.000 1.011 150 Y CA -1.223 56.862 58.100 -0.026 0.000 1.099 150 Y CB 1.051 39.489 38.460 -0.037 0.000 1.179 150 Y HN -0.097 nan 8.280 nan 0.000 0.442 151 E N 1.888 122.160 120.200 0.120 0.000 2.358 151 E HA 0.041 4.391 4.350 0.001 0.000 0.195 151 E C -0.527 176.061 176.600 -0.021 0.000 1.010 151 E CA 0.567 56.993 56.400 0.043 0.000 0.856 151 E CB 0.560 30.288 29.700 0.046 0.000 0.795 151 E HN 0.369 nan 8.360 nan 0.000 0.504 152 L N -0.107 121.103 121.223 -0.023 0.000 2.505 152 L HA 0.347 4.687 4.340 0.001 0.000 0.259 152 L C -1.633 175.181 176.870 -0.094 0.000 0.952 152 L CA -0.864 53.896 54.840 -0.134 0.000 0.840 152 L CB 2.309 44.236 42.059 -0.220 0.000 1.358 152 L HN -0.345 nan 8.230 nan 0.000 0.409 153 V N 4.650 124.496 119.914 -0.113 0.000 2.540 153 V HA 0.598 4.718 4.120 0.001 0.000 0.302 153 V C -0.639 175.383 176.094 -0.120 0.000 1.035 153 V CA -0.729 61.503 62.300 -0.115 0.000 0.873 153 V CB 2.009 33.785 31.823 -0.079 0.000 0.992 153 V HN 0.525 nan 8.190 nan 0.000 0.428 154 V N 3.452 123.282 119.914 -0.139 0.000 2.370 154 V HA 0.327 4.448 4.120 0.001 0.000 0.279 154 V C -0.235 175.781 176.094 -0.129 0.000 1.029 154 V CA -0.432 61.790 62.300 -0.130 0.000 0.870 154 V CB 1.765 33.499 31.823 -0.148 0.000 0.984 154 V HN 1.000 nan 8.190 nan 0.000 0.451 155 D N 4.800 125.127 120.400 -0.121 0.000 2.456 155 D HA 0.455 5.096 4.640 0.001 0.000 0.219 155 D C 0.392 176.593 176.300 -0.165 0.000 1.126 155 D CA -0.255 53.660 54.000 -0.142 0.000 0.890 155 D CB 1.212 41.931 40.800 -0.134 0.000 1.025 155 D HN 0.594 nan 8.370 nan 0.000 0.511 156 A N 4.284 126.992 122.820 -0.186 0.000 2.965 156 A HA 0.315 4.635 4.320 0.001 0.000 0.304 156 A C 1.215 178.629 177.584 -0.284 0.000 1.214 156 A CA -0.431 51.490 52.037 -0.193 0.000 0.977 156 A CB -0.504 18.395 19.000 -0.169 0.000 1.127 156 A HN 0.661 nan 8.150 nan 0.000 0.572 157 I N -1.096 119.230 120.570 -0.406 0.000 2.272 157 I HA 0.108 4.278 4.170 0.001 0.000 0.235 157 I C -0.040 175.487 176.117 -0.982 0.000 1.071 157 I CA 0.962 61.791 61.300 -0.785 0.000 1.374 157 I CB 0.019 37.436 38.000 -0.970 0.000 1.121 157 I HN 0.317 nan 8.210 nan 0.000 0.420 158 F N 0.372 120.061 119.950 -0.435 0.000 2.520 158 F HA 0.590 5.118 4.527 0.000 0.000 0.322 158 F C 0.669 176.329 175.800 -0.233 0.000 1.103 158 F CA -1.345 56.350 58.000 -0.509 0.000 0.926 158 F CB 0.951 39.619 39.000 -0.553 0.000 1.154 158 F HN -0.129 nan 8.300 nan 0.000 0.453 159 G N 1.316 110.145 108.800 0.049 0.000 2.531 159 G HA2 0.314 4.275 3.960 0.001 0.000 0.281 159 G HA3 0.314 4.275 3.960 0.001 0.000 0.281 159 G C 0.606 175.607 174.900 0.168 0.000 1.382 159 G CA -0.530 44.641 45.100 0.118 0.000 1.045 159 G HN 0.580 nan 8.290 nan 0.000 0.533 160 F N 0.170 120.197 119.950 0.129 0.000 2.126 160 F HA -0.086 4.441 4.527 0.001 0.000 0.299 160 F C 2.342 178.236 175.800 0.156 0.000 1.096 160 F CA 1.322 59.400 58.000 0.130 0.000 1.255 160 F CB -1.022 38.036 39.000 0.096 0.000 0.997 160 F HN 0.258 nan 8.300 nan 0.000 0.479 161 S N -0.731 114.596 115.700 -0.623 0.000 2.906 161 S HA 0.156 4.626 4.470 0.001 0.000 0.234 161 S C -0.084 174.452 174.600 -0.107 0.000 0.973 161 S CA -0.588 57.387 58.200 -0.375 0.000 1.036 161 S CB -1.854 60.991 63.200 -0.592 0.000 0.798 161 S HN 0.269 nan 8.310 nan 0.000 0.498 162 F N 0.904 120.756 119.950 -0.164 0.000 2.425 162 F HA 0.550 5.077 4.527 0.000 0.000 0.331 162 F C 1.301 177.028 175.800 -0.121 0.000 1.085 162 F CA -0.702 57.190 58.000 -0.179 0.000 1.028 162 F CB 1.816 40.641 39.000 -0.291 0.000 1.177 162 F HN -0.014 nan 8.300 nan 0.000 0.487 163 K N 0.841 121.192 120.400 -0.082 0.000 2.558 163 K HA 0.246 4.566 4.320 0.001 0.000 0.215 163 K C 0.693 177.271 176.600 -0.037 0.000 1.298 163 K CA 0.147 56.403 56.287 -0.051 0.000 1.008 163 K CB 1.430 33.878 32.500 -0.087 0.000 1.073 163 K HN 0.869 nan 8.250 nan 0.000 0.606 164 G N 1.035 109.809 108.800 -0.043 0.000 2.449 164 G HA2 0.032 3.993 3.960 0.001 0.000 0.192 164 G HA3 0.032 3.993 3.960 0.001 0.000 0.192 164 G C -0.568 174.280 174.900 -0.087 0.000 1.776 164 G CA 0.034 45.105 45.100 -0.048 0.000 0.699 164 G HN 0.230 nan 8.290 nan 0.000 0.745 165 D N 0.066 120.454 120.400 -0.019 0.000 2.350 165 D HA 0.395 5.036 4.640 0.001 0.000 0.238 165 D C -0.176 176.165 176.300 0.069 0.000 0.989 165 D CA -0.856 53.156 54.000 0.019 0.000 0.921 165 D CB 1.796 42.610 40.800 0.023 0.000 1.297 165 D HN 0.135 nan 8.370 nan 0.000 0.490 166 V N 1.929 121.913 119.914 0.117 0.000 2.359 166 V HA 0.099 4.220 4.120 0.001 0.000 0.248 166 V C 1.120 177.379 176.094 0.275 0.000 1.091 166 V CA -0.025 62.423 62.300 0.246 0.000 1.103 166 V CB -1.442 30.597 31.823 0.359 0.000 1.176 166 V HN 0.310 nan 8.190 nan 0.000 0.488 167 R N 2.781 123.456 120.500 0.291 0.000 2.582 167 R HA 0.264 4.604 4.340 0.001 0.000 0.271 167 R C 0.478 176.924 176.300 0.243 0.000 1.078 167 R CA -0.682 55.554 56.100 0.226 0.000 1.127 167 R CB 0.743 31.164 30.300 0.201 0.000 1.038 167 R HN 0.563 nan 8.270 nan 0.000 0.500 168 E N 2.504 122.775 120.200 0.118 0.000 2.425 168 E HA -0.022 4.328 4.350 0.001 0.000 0.258 168 E C -1.540 174.963 176.600 -0.161 0.000 1.151 168 E CA -1.131 55.285 56.400 0.025 0.000 0.958 168 E CB 0.266 29.975 29.700 0.014 0.000 0.968 168 E HN 0.436 nan 8.360 nan 0.000 0.451 169 P HA 0.032 nan 4.420 nan 0.000 0.253 169 P C 0.550 177.674 177.300 -0.293 0.000 1.281 169 P CA 0.488 63.400 63.100 -0.313 0.000 0.792 169 P CB -0.045 31.477 31.700 -0.296 0.000 1.193 170 F N -0.898 119.139 119.950 0.145 0.000 2.416 170 F HA 0.012 4.539 4.527 0.001 0.000 0.296 170 F C 2.609 178.493 175.800 0.140 0.000 1.099 170 F CA 0.686 58.753 58.000 0.112 0.000 1.427 170 F CB -1.326 37.750 39.000 0.126 0.000 1.079 170 F HN 0.090 nan 8.300 nan 0.000 0.536 171 H N -0.233 118.979 119.070 0.236 0.000 2.321 171 H HA -0.163 4.393 4.556 0.001 0.000 0.300 171 H C 2.525 177.926 175.328 0.122 0.000 1.087 171 H CA 2.097 58.253 56.048 0.179 0.000 1.319 171 H CB -0.205 29.637 29.762 0.133 0.000 1.379 171 H HN 0.138 nan 8.280 nan 0.000 0.501 172 S N -0.577 115.163 115.700 0.065 0.000 2.368 172 S HA -0.092 4.378 4.470 0.001 0.000 0.224 172 S C 2.276 176.865 174.600 -0.018 0.000 1.029 172 S CA 1.167 59.370 58.200 0.005 0.000 0.988 172 S CB -0.479 62.759 63.200 0.064 0.000 0.838 172 S HN 0.503 nan 8.310 nan 0.000 0.462 173 I N 1.288 121.877 120.570 0.031 0.000 2.163 173 I HA -0.195 3.976 4.170 0.001 0.000 0.243 173 I C 2.366 178.497 176.117 0.024 0.000 1.085 173 I CA 1.424 62.755 61.300 0.052 0.000 1.347 173 I CB -0.347 37.739 38.000 0.143 0.000 1.044 173 I HN 0.327 nan 8.210 nan 0.000 0.408 174 L N -0.126 121.110 121.223 0.023 0.000 2.131 174 L HA -0.207 4.133 4.340 0.001 0.000 0.210 174 L C 2.727 179.576 176.870 -0.034 0.000 1.092 174 L CA 1.419 56.264 54.840 0.008 0.000 0.759 174 L CB -0.501 41.586 42.059 0.047 0.000 0.903 174 L HN 0.340 nan 8.230 nan 0.000 0.435 175 S N -0.416 115.220 115.700 -0.107 0.000 2.368 175 S HA -0.128 4.343 4.470 0.001 0.000 0.224 175 S C 1.974 176.552 174.600 -0.037 0.000 1.029 175 S CA 1.199 59.336 58.200 -0.104 0.000 0.988 175 S CB -0.207 62.883 63.200 -0.184 0.000 0.838 175 S HN 0.165 nan 8.310 nan 0.000 0.462 176 V N 1.888 121.786 119.914 -0.026 0.000 2.287 176 V HA -0.137 3.983 4.120 0.001 0.000 0.248 176 V C 2.588 178.683 176.094 0.001 0.000 1.053 176 V CA 1.765 64.059 62.300 -0.009 0.000 1.027 176 V CB -0.912 30.904 31.823 -0.011 0.000 0.646 176 V HN 0.397 nan 8.190 nan 0.000 0.447 177 L N 1.157 122.382 121.223 0.003 0.000 2.081 177 L HA -0.176 4.164 4.340 0.001 0.000 0.212 177 L C 2.685 179.570 176.870 0.024 0.000 1.080 177 L CA 2.422 57.269 54.840 0.011 0.000 0.754 177 L CB -0.995 41.069 42.059 0.009 0.000 0.893 177 L HN 0.597 nan 8.230 nan 0.000 0.433 178 S N -1.688 114.028 115.700 0.028 0.000 2.515 178 S HA -0.002 4.469 4.470 0.001 0.000 0.231 178 S C 1.786 176.407 174.600 0.034 0.000 0.987 178 S CA 0.590 58.816 58.200 0.044 0.000 0.936 178 S CB -0.517 62.714 63.200 0.051 0.000 0.766 178 S HN 0.376 nan 8.310 nan 0.000 0.528 179 G N 0.897 109.711 108.800 0.023 0.000 3.088 179 G HA2 0.377 4.337 3.960 0.001 0.000 0.217 179 G HA3 0.377 4.337 3.960 0.001 0.000 0.217 179 G C 0.312 175.224 174.900 0.020 0.000 1.159 179 G CA -0.510 44.602 45.100 0.020 0.000 0.760 179 G HN 0.448 nan 8.290 nan 0.000 0.550 180 L N 0.026 121.262 121.223 0.022 0.000 2.452 180 L HA 0.206 4.546 4.340 0.001 0.000 0.267 180 L C 1.654 178.538 176.870 0.023 0.000 1.188 180 L CA -0.198 54.655 54.840 0.022 0.000 0.821 180 L CB 0.954 43.026 42.059 0.021 0.000 1.102 180 L HN -0.035 nan 8.230 nan 0.000 0.470 181 T N 0.281 114.847 114.554 0.020 0.000 3.040 181 T HA 0.060 4.410 4.350 0.001 0.000 0.252 181 T C 0.478 175.191 174.700 0.021 0.000 1.064 181 T CA -0.025 62.088 62.100 0.021 0.000 1.110 181 T CB 0.283 69.161 68.868 0.016 0.000 0.921 181 T HN 0.462 nan 8.240 nan 0.000 0.480 182 V N 1.681 121.604 119.914 0.015 0.000 2.881 182 V HA 0.455 4.575 4.120 0.001 0.000 0.303 182 V C -2.498 173.590 176.094 -0.009 0.000 1.070 182 V CA -2.418 59.883 62.300 0.002 0.000 1.074 182 V CB 0.168 31.991 31.823 -0.001 0.000 1.012 182 V HN 0.017 nan 8.190 nan 0.000 0.482 183 P HA 0.412 nan 4.420 nan 0.000 0.272 183 P C -0.675 176.586 177.300 -0.064 0.000 1.223 183 P CA -0.067 63.014 63.100 -0.031 0.000 0.784 183 P CB 0.818 32.465 31.700 -0.089 0.000 0.923 184 I N 0.988 121.562 120.570 0.005 0.000 2.493 184 I HA 0.538 4.708 4.170 0.001 0.000 0.298 184 I C 0.123 176.265 176.117 0.043 0.000 0.998 184 I CA -0.976 60.321 61.300 -0.005 0.000 1.137 184 I CB 1.951 39.955 38.000 0.008 0.000 1.310 184 I HN 0.311 nan 8.210 nan 0.000 0.445 185 A N 4.285 127.107 122.820 0.003 0.000 2.319 185 A HA 0.724 5.044 4.320 0.001 0.000 0.310 185 A C -0.632 176.930 177.584 -0.038 0.000 1.152 185 A CA -0.391 51.668 52.037 0.036 0.000 0.783 185 A CB 1.048 20.073 19.000 0.042 0.000 1.184 185 A HN 0.602 nan 8.150 nan 0.000 0.474 186 S N 1.825 117.488 115.700 -0.061 0.000 2.475 186 S HA 0.554 5.025 4.470 0.001 0.000 0.298 186 S C -0.176 174.356 174.600 -0.115 0.000 1.119 186 S CA -0.326 57.801 58.200 -0.121 0.000 1.085 186 S CB 0.833 63.915 63.200 -0.196 0.000 1.028 186 S HN 0.586 nan 8.310 nan 0.000 0.489 187 I N 2.978 123.486 120.570 -0.103 0.000 2.312 187 I HA 0.163 4.333 4.170 0.001 0.000 0.291 187 I C 0.821 176.907 176.117 -0.051 0.000 1.031 187 I CA 0.287 61.544 61.300 -0.070 0.000 1.293 187 I CB 0.830 38.793 38.000 -0.061 0.000 1.403 187 I HN 0.738 nan 8.210 nan 0.000 0.484 188 D N 3.556 123.933 120.400 -0.039 0.000 3.821 188 D HA -0.243 4.397 4.640 0.001 0.000 0.204 188 D C -0.131 176.150 176.300 -0.033 0.000 1.303 188 D CA 1.789 55.786 54.000 -0.004 0.000 2.340 188 D CB -0.206 40.649 40.800 0.091 0.000 1.233 188 D HN 0.254 nan 8.370 nan 0.000 0.420 189 I N 0.268 120.814 120.570 -0.041 0.000 2.752 189 I HA 0.568 4.739 4.170 0.001 0.000 0.295 189 I C -1.907 174.097 176.117 -0.189 0.000 1.219 189 I CA -1.257 59.995 61.300 -0.081 0.000 1.030 189 I CB 1.010 39.055 38.000 0.075 0.000 1.259 189 I HN 0.228 nan 8.210 nan 0.000 0.423 190 P HA 0.403 4.823 4.420 0.001 0.000 0.264 190 P C -0.274 176.844 177.300 -0.304 0.000 1.229 190 P CA 0.021 62.767 63.100 -0.591 0.000 0.780 190 P CB 0.127 30.901 31.700 -1.543 0.000 0.808 191 S N 1.749 117.366 115.700 -0.138 0.000 2.552 191 S HA 0.326 4.797 4.470 0.001 0.000 0.289 191 S C 1.572 176.295 174.600 0.205 0.000 1.304 191 S CA 0.651 58.874 58.200 0.040 0.000 1.063 191 S CB 0.602 63.715 63.200 -0.146 0.000 0.848 191 S HN 0.941 nan 8.310 nan 0.000 0.499 192 G N 1.689 110.713 108.800 0.374 0.000 2.258 192 G HA2 -0.215 3.746 3.960 0.001 0.000 0.233 192 G HA3 -0.215 3.746 3.960 0.001 0.000 0.233 192 G C -0.127 175.038 174.900 0.441 0.000 1.006 192 G CA -0.297 45.033 45.100 0.383 0.000 0.620 192 G HN 0.569 nan 8.290 nan 0.000 0.511 193 W N 1.932 123.309 121.300 0.129 0.000 2.150 193 W HA 0.555 5.215 4.660 0.001 0.000 0.341 193 W C 0.578 177.163 176.519 0.110 0.000 1.276 193 W CA -0.608 56.803 57.345 0.109 0.000 1.238 193 W CB 0.110 29.642 29.460 0.120 0.000 1.128 193 W HN 0.289 nan 8.180 nan 0.000 0.581 194 D N 0.469 121.039 120.400 0.283 0.000 2.351 194 D HA 0.098 4.739 4.640 0.001 0.000 0.251 194 D C 0.861 177.322 176.300 0.268 0.000 1.137 194 D CA -0.143 53.983 54.000 0.211 0.000 0.879 194 D CB 1.289 42.160 40.800 0.117 0.000 1.181 194 D HN 0.116 nan 8.370 nan 0.000 0.448 195 V N 3.378 123.438 119.914 0.244 0.000 2.688 195 V HA -0.197 3.924 4.120 0.001 0.000 0.256 195 V C 1.655 177.901 176.094 0.252 0.000 1.084 195 V CA 1.857 64.314 62.300 0.261 0.000 1.103 195 V CB -0.739 31.234 31.823 0.251 0.000 0.688 195 V HN 0.668 nan 8.190 nan 0.000 0.480 196 E N -0.608 119.725 120.200 0.221 0.000 2.228 196 E HA -0.006 4.344 4.350 0.001 0.000 0.197 196 E C 1.936 178.690 176.600 0.257 0.000 0.909 196 E CA 0.208 56.736 56.400 0.212 0.000 0.911 196 E CB 0.111 29.905 29.700 0.158 0.000 0.887 196 E HN 0.314 nan 8.360 nan 0.000 0.481 197 K N 0.090 120.609 120.400 0.198 0.000 2.284 197 K HA 0.105 4.425 4.320 0.001 0.000 0.198 197 K C 0.743 177.300 176.600 -0.071 0.000 1.048 197 K CA 0.907 57.271 56.287 0.129 0.000 0.987 197 K CB 0.735 33.245 32.500 0.017 0.000 0.800 197 K HN 0.264 nan 8.250 nan 0.000 0.486 198 G N 0.476 109.306 108.800 0.051 0.000 2.578 198 G HA2 -0.224 3.737 3.960 0.001 0.000 0.232 198 G HA3 -0.224 3.737 3.960 0.001 0.000 0.232 198 G C -1.029 173.618 174.900 -0.422 0.000 1.176 198 G CA -0.136 44.907 45.100 -0.096 0.000 0.968 198 G HN 0.326 nan 8.290 nan 0.000 0.583 199 N N 0.272 118.403 118.700 -0.948 0.000 4.647 199 N HA 0.292 5.032 4.740 0.001 0.000 0.168 199 N C -2.034 173.032 175.510 -0.740 0.000 1.199 199 N CA -0.050 52.557 53.050 -0.738 0.000 0.960 199 N CB 1.178 39.351 38.487 -0.522 0.000 1.638 199 N HN 0.146 nan 8.380 nan 0.000 0.911 200 P HA -0.065 nan 4.420 nan 0.000 0.217 200 P C 1.039 178.252 177.300 -0.146 0.000 1.150 200 P CA 1.238 64.176 63.100 -0.269 0.000 0.832 200 P CB 0.216 31.802 31.700 -0.189 0.000 0.787 201 S N -1.831 113.800 115.700 -0.115 0.000 2.562 201 S HA 0.207 4.677 4.470 0.001 0.000 0.221 201 S C 1.296 175.910 174.600 0.023 0.000 0.975 201 S CA 0.111 58.292 58.200 -0.032 0.000 0.918 201 S CB -0.913 62.278 63.200 -0.016 0.000 0.772 201 S HN 0.166 nan 8.310 nan 0.000 0.531 202 G N 2.002 110.821 108.800 0.032 0.000 2.510 202 G HA2 0.588 4.549 3.960 0.001 0.000 0.280 202 G HA3 0.588 4.549 3.960 0.001 0.000 0.280 202 G C 0.166 175.267 174.900 0.334 0.000 1.386 202 G CA -1.090 44.136 45.100 0.209 0.000 1.047 202 G HN 0.576 nan 8.290 nan 0.000 0.527 203 I N -2.625 118.192 120.570 0.411 0.000 2.836 203 I HA 0.287 4.457 4.170 0.001 0.000 0.285 203 I C -0.534 175.836 176.117 0.422 0.000 1.174 203 I CA -0.230 61.247 61.300 0.294 0.000 1.405 203 I CB 0.682 38.770 38.000 0.147 0.000 1.385 203 I HN 0.087 nan 8.210 nan 0.000 0.594 204 Q N 5.108 125.068 119.800 0.267 0.000 2.700 204 Q HA 0.447 4.788 4.340 0.001 0.000 0.249 204 Q C -2.373 173.727 176.000 0.166 0.000 1.033 204 Q CA -1.666 54.302 55.803 0.276 0.000 0.804 204 Q CB 0.914 29.769 28.738 0.195 0.000 1.164 204 Q HN 0.552 nan 8.270 nan 0.000 0.500 205 P HA 0.008 nan 4.420 nan 0.000 0.268 205 P C 0.389 177.845 177.300 0.259 0.000 1.208 205 P CA 0.047 63.243 63.100 0.161 0.000 0.777 205 P CB 1.117 32.887 31.700 0.117 0.000 0.875 206 D N 0.352 120.911 120.400 0.266 0.000 2.271 206 D HA 0.030 4.671 4.640 0.001 0.000 0.206 206 D C -0.113 176.515 176.300 0.546 0.000 0.967 206 D CA 0.485 54.686 54.000 0.335 0.000 0.867 206 D CB 0.090 41.093 40.800 0.339 0.000 0.960 206 D HN 0.128 nan 8.370 nan 0.000 0.509 207 L N 0.786 122.305 121.223 0.493 0.000 2.410 207 L HA 0.562 4.902 4.340 0.001 0.000 0.270 207 L C -1.947 175.011 176.870 0.147 0.000 0.983 207 L CA -1.083 54.019 54.840 0.437 0.000 0.822 207 L CB 1.794 44.092 42.059 0.397 0.000 1.285 207 L HN -0.108 nan 8.230 nan 0.000 0.409 208 L N 5.948 127.110 121.223 -0.101 0.000 2.362 208 L HA 0.669 5.009 4.340 0.001 0.000 0.275 208 L C -1.254 175.563 176.870 -0.087 0.000 0.998 208 L CA -0.173 54.462 54.840 -0.342 0.000 0.820 208 L CB 1.672 43.079 42.059 -1.087 0.000 1.270 208 L HN 0.603 nan 8.230 nan 0.000 0.415 209 I N 4.092 124.632 120.570 -0.051 0.000 2.371 209 I HA 0.327 4.497 4.170 0.001 0.000 0.282 209 I C -0.044 176.079 176.117 0.010 0.000 1.031 209 I CA -0.191 61.128 61.300 0.032 0.000 1.180 209 I CB 1.211 39.205 38.000 -0.010 0.000 1.336 209 I HN 0.542 nan 8.210 nan 0.000 0.467 210 S N 6.825 122.564 115.700 0.065 0.000 2.548 210 S HA 0.488 4.959 4.470 0.001 0.000 0.277 210 S C -0.045 174.529 174.600 -0.043 0.000 1.315 210 S CA -0.485 57.720 58.200 0.008 0.000 1.050 210 S CB 0.703 63.932 63.200 0.049 0.000 0.918 210 S HN 0.369 nan 8.310 nan 0.000 0.497 211 L N 3.239 124.425 121.223 -0.063 0.000 2.295 211 L HA 0.396 4.736 4.340 0.001 0.000 0.285 211 L C 1.097 177.868 176.870 -0.166 0.000 1.035 211 L CA -0.389 54.399 54.840 -0.087 0.000 0.806 211 L CB 0.906 42.964 42.059 -0.002 0.000 1.214 211 L HN 0.864 nan 8.230 nan 0.000 0.426 212 T N 0.996 115.391 114.554 -0.265 0.000 13.398 212 T HA -0.278 4.073 4.350 0.001 0.000 0.418 212 T C 0.081 174.630 174.700 -0.252 0.000 1.446 212 T CA 1.327 63.236 62.100 -0.319 0.000 2.363 212 T CB -0.846 67.879 68.868 -0.239 0.000 2.794 212 T HN 0.924 nan 8.240 nan 0.000 0.571 213 A N 1.591 124.268 122.820 -0.239 0.000 2.587 213 A HA 0.744 5.064 4.320 0.001 0.000 0.293 213 A C -3.264 174.166 177.584 -0.257 0.000 1.087 213 A CA -1.508 50.382 52.037 -0.245 0.000 0.692 213 A CB 1.412 20.279 19.000 -0.222 0.000 1.291 213 A HN 0.270 nan 8.150 nan 0.000 0.407 214 P HA 0.368 nan 4.420 nan 0.000 0.269 214 P C -0.717 176.411 177.300 -0.287 0.000 1.209 214 P CA 0.056 62.924 63.100 -0.386 0.000 0.776 214 P CB 0.452 31.625 31.700 -0.878 0.000 0.876 215 K N 2.052 122.383 120.400 -0.113 0.000 2.090 215 K HA 0.287 4.607 4.320 0.001 0.000 0.249 215 K C 1.404 178.126 176.600 0.204 0.000 0.995 215 K CA -0.545 55.761 56.287 0.032 0.000 0.914 215 K CB 0.338 32.878 32.500 0.068 0.000 1.057 215 K HN 0.117 nan 8.250 nan 0.000 0.462 216 K N 0.537 121.082 120.400 0.241 0.000 2.063 216 K HA -0.132 4.189 4.320 0.001 0.000 0.208 216 K C 1.688 178.465 176.600 0.295 0.000 1.048 216 K CA 1.882 58.339 56.287 0.284 0.000 0.928 216 K CB -0.472 32.144 32.500 0.194 0.000 0.713 216 K HN 0.740 nan 8.250 nan 0.000 0.442 217 S N 1.301 117.197 115.700 0.326 0.000 2.380 217 S HA -0.221 4.250 4.470 0.001 0.000 0.229 217 S C 2.213 177.107 174.600 0.490 0.000 1.043 217 S CA 1.389 59.870 58.200 0.468 0.000 1.038 217 S CB -0.607 62.898 63.200 0.508 0.000 0.872 217 S HN 0.349 nan 8.310 nan 0.000 0.456 218 A N 2.189 125.224 122.820 0.358 0.000 2.148 218 A HA -0.149 4.171 4.320 0.001 0.000 0.222 218 A C 2.436 180.264 177.584 0.407 0.000 1.161 218 A CA 2.161 54.381 52.037 0.305 0.000 0.662 218 A CB -1.670 17.430 19.000 0.165 0.000 0.799 218 A HN 0.819 nan 8.150 nan 0.000 0.466 219 T N -2.737 111.970 114.554 0.255 0.000 2.821 219 T HA -0.182 4.169 4.350 0.001 0.000 0.267 219 T C 1.456 176.128 174.700 -0.048 0.000 1.046 219 T CA 1.701 63.783 62.100 -0.030 0.000 1.139 219 T CB -0.672 68.001 68.868 -0.325 0.000 0.871 219 T HN 0.738 nan 8.240 nan 0.000 0.454 220 H N -0.102 119.125 119.070 0.263 0.000 2.556 220 H HA 0.343 4.900 4.556 0.001 0.000 0.268 220 H C 0.271 175.809 175.328 0.351 0.000 0.996 220 H CA -0.481 55.680 56.048 0.189 0.000 1.157 220 H CB -0.355 29.409 29.762 0.004 0.000 1.355 220 H HN 0.357 nan 8.280 nan 0.000 0.597 221 F N 2.704 122.894 119.950 0.399 0.000 2.578 221 F HA -0.008 4.520 4.527 0.001 0.000 0.376 221 F C 1.024 176.947 175.800 0.205 0.000 1.085 221 F CA 0.219 58.417 58.000 0.330 0.000 1.260 221 F CB 0.776 39.836 39.000 0.100 0.000 1.095 221 F HN 0.030 nan 8.300 nan 0.000 0.573 222 T N 2.193 116.391 114.554 -0.594 0.000 3.231 222 T HA 0.409 4.759 4.350 0.001 0.000 0.292 222 T C 0.609 174.880 174.700 -0.715 0.000 1.001 222 T CA -0.001 61.796 62.100 -0.506 0.000 0.920 222 T CB -0.514 68.258 68.868 -0.159 0.000 1.140 222 T HN 0.721 nan 8.240 nan 0.000 0.525 223 G N 0.983 108.884 108.800 -1.498 0.000 2.580 223 G HA2 0.415 4.375 3.960 0.001 0.000 0.278 223 G HA3 0.415 4.375 3.960 0.001 0.000 0.278 223 G C 0.688 175.392 174.900 -0.327 0.000 1.212 223 G CA -1.000 43.714 45.100 -0.643 0.000 0.939 223 G HN 0.292 nan 8.290 nan 0.000 0.513 224 R N -1.129 119.272 120.500 -0.166 0.000 2.148 224 R HA -0.021 4.319 4.340 0.001 0.000 0.227 224 R C -0.332 175.809 176.300 -0.266 0.000 1.103 224 R CA 0.985 56.880 56.100 -0.342 0.000 0.983 224 R CB -0.087 29.781 30.300 -0.721 0.000 0.874 224 R HN 0.504 nan 8.270 nan 0.000 0.451 225 Y N -0.725 119.786 120.300 0.351 0.000 2.391 225 Y HA 0.354 4.905 4.550 0.001 0.000 0.341 225 Y C -0.571 175.568 175.900 0.399 0.000 0.965 225 Y CA -1.080 57.212 58.100 0.321 0.000 1.067 225 Y CB 1.472 40.112 38.460 0.301 0.000 1.199 225 Y HN -0.044 nan 8.280 nan 0.000 0.450 226 H N 3.619 122.837 119.070 0.246 0.000 2.906 226 H HA 0.447 5.003 4.556 0.001 0.000 0.324 226 H C -1.773 173.531 175.328 -0.041 0.000 0.973 226 H CA -0.665 55.393 56.048 0.016 0.000 1.321 226 H CB 0.882 30.619 29.762 -0.042 0.000 1.535 226 H HN 0.769 nan 8.280 nan 0.000 0.518 227 Y N 3.336 123.691 120.300 0.093 0.000 2.487 227 Y HA 0.268 4.818 4.550 0.000 0.000 0.337 227 Y C -0.683 175.155 175.900 -0.104 0.000 1.076 227 Y CA -1.106 56.962 58.100 -0.052 0.000 1.115 227 Y CB 1.951 40.393 38.460 -0.029 0.000 1.235 227 Y HN 0.480 nan 8.280 nan 0.000 0.468 228 L N 1.983 123.233 121.223 0.045 0.000 2.313 228 L HA 0.892 5.233 4.340 0.001 0.000 0.283 228 L C -0.274 176.671 176.870 0.125 0.000 1.013 228 L CA 0.130 54.956 54.840 -0.022 0.000 0.816 228 L CB 0.968 42.930 42.059 -0.162 0.000 1.236 228 L HN 0.692 nan 8.230 nan 0.000 0.419 229 G N 1.723 110.558 108.800 0.059 0.000 3.022 229 G HA2 0.540 4.500 3.960 0.001 0.000 0.284 229 G HA3 0.540 4.500 3.960 0.001 0.000 0.284 229 G C 0.021 174.833 174.900 -0.146 0.000 1.375 229 G CA -0.521 44.601 45.100 0.036 0.000 0.902 229 G HN 1.379 nan 8.290 nan 0.000 0.538 230 G N -0.804 107.823 108.800 -0.287 0.000 2.324 230 G HA2 -0.227 3.734 3.960 0.001 0.000 0.292 230 G HA3 -0.227 3.734 3.960 0.001 0.000 0.292 230 G C 0.460 174.641 174.900 -1.199 0.000 1.079 230 G CA 0.572 45.153 45.100 -0.865 0.000 1.026 230 G HN 0.777 nan 8.290 nan 0.000 0.506 231 R N 0.169 120.219 120.500 -0.751 0.000 3.206 231 R HA 0.399 4.740 4.340 0.001 0.000 0.209 231 R C 0.517 176.547 176.300 -0.450 0.000 1.632 231 R CA 0.209 55.851 56.100 -0.762 0.000 1.234 231 R CB -0.726 28.856 30.300 -1.196 0.000 1.270 231 R HN 0.832 nan 8.270 nan 0.000 0.665 232 F N -0.307 119.483 119.950 -0.268 0.000 2.779 232 F HA 0.248 4.774 4.527 -0.001 0.000 0.345 232 F C -1.079 174.531 175.800 -0.318 0.000 1.270 232 F CA -1.113 56.698 58.000 -0.315 0.000 1.074 232 F CB -0.421 38.305 39.000 -0.457 0.000 1.268 232 F HN -0.200 nan 8.300 nan 0.000 0.508 233 V N 3.029 122.854 119.914 -0.149 0.000 2.372 233 V HA 0.338 4.458 4.120 0.001 0.000 0.261 233 V C -1.921 174.141 176.094 -0.055 0.000 1.055 233 V CA -1.668 60.562 62.300 -0.117 0.000 0.930 233 V CB 0.390 32.127 31.823 -0.144 0.000 1.031 233 V HN 0.004 nan 8.190 nan 0.000 0.479 234 P HA -0.007 nan 4.420 nan 0.000 0.259 234 P C -1.692 175.632 177.300 0.040 0.000 1.163 234 P CA -0.629 62.478 63.100 0.011 0.000 0.760 234 P CB 0.150 31.776 31.700 -0.125 0.000 0.762 235 P HA -0.194 nan 4.420 nan 0.000 0.222 235 P C 0.976 178.326 177.300 0.083 0.000 1.147 235 P CA 1.350 64.485 63.100 0.059 0.000 0.790 235 P CB -0.034 31.697 31.700 0.052 0.000 0.780 236 A N 0.427 123.327 122.820 0.134 0.000 1.832 236 A HA -0.160 4.160 4.320 0.001 0.000 0.214 236 A C 2.243 179.934 177.584 0.178 0.000 1.200 236 A CA 1.403 53.535 52.037 0.159 0.000 0.610 236 A CB -1.684 17.446 19.000 0.216 0.000 0.842 236 A HN 0.130 nan 8.150 nan 0.000 0.444 237 L N 0.336 121.707 121.223 0.246 0.000 2.034 237 L HA -0.297 4.043 4.340 0.001 0.000 0.217 237 L C 2.519 179.523 176.870 0.223 0.000 1.077 237 L CA 2.894 57.885 54.840 0.252 0.000 0.769 237 L CB -0.653 41.462 42.059 0.093 0.000 0.890 237 L HN 0.707 nan 8.230 nan 0.000 0.435 238 E N -0.555 119.710 120.200 0.109 0.000 2.070 238 E HA -0.351 3.999 4.350 0.001 0.000 0.197 238 E C 2.295 178.956 176.600 0.101 0.000 1.004 238 E CA 2.025 58.471 56.400 0.078 0.000 0.805 238 E CB -0.283 29.429 29.700 0.020 0.000 0.744 238 E HN 0.547 nan 8.360 nan 0.000 0.451 239 K N 0.909 121.357 120.400 0.079 0.000 2.026 239 K HA -0.225 4.096 4.320 0.001 0.000 0.208 239 K C 2.334 178.956 176.600 0.036 0.000 1.048 239 K CA 1.781 58.097 56.287 0.049 0.000 0.929 239 K CB -0.177 32.345 32.500 0.037 0.000 0.713 239 K HN 0.021 nan 8.250 nan 0.000 0.439 240 K N -0.464 119.954 120.400 0.030 0.000 2.173 240 K HA -0.202 4.118 4.320 0.001 0.000 0.207 240 K C 0.549 176.992 176.600 -0.262 0.000 1.046 240 K CA 1.732 57.951 56.287 -0.115 0.000 0.929 240 K CB -0.084 32.332 32.500 -0.141 0.000 0.720 240 K HN 0.318 nan 8.250 nan 0.000 0.453 241 Y N 0.452 120.765 120.300 0.021 0.000 2.681 241 Y HA 0.223 4.773 4.550 0.000 0.000 0.267 241 Y C -0.297 175.605 175.900 0.002 0.000 1.166 241 Y CA -0.490 57.618 58.100 0.013 0.000 1.209 241 Y CB 0.528 38.992 38.460 0.007 0.000 1.161 241 Y HN 0.084 nan 8.280 nan 0.000 0.534 242 Q N 0.050 119.914 119.800 0.106 0.000 2.437 242 Q HA -0.265 4.076 4.340 0.001 0.000 0.274 242 Q C 0.952 176.983 176.000 0.052 0.000 1.165 242 Q CA 0.542 56.381 55.803 0.059 0.000 0.925 242 Q CB -1.544 27.220 28.738 0.045 0.000 1.327 242 Q HN 0.674 nan 8.270 nan 0.000 0.505 243 L N -1.031 120.223 121.223 0.052 0.000 2.191 243 L HA -0.148 4.192 4.340 0.001 0.000 0.212 243 L C 0.749 177.598 176.870 -0.034 0.000 1.103 243 L CA 1.259 56.101 54.840 0.003 0.000 0.769 243 L CB -0.400 41.641 42.059 -0.030 0.000 0.908 243 L HN 0.497 nan 8.230 nan 0.000 0.438 244 N N -0.143 118.536 118.700 -0.036 0.000 2.716 244 N HA -0.182 4.558 4.740 0.001 0.000 0.250 244 N C -0.443 174.989 175.510 -0.129 0.000 1.033 244 N CA 0.160 53.170 53.050 -0.066 0.000 0.727 244 N CB -1.247 37.214 38.487 -0.043 0.000 0.950 244 N HN 0.239 nan 8.380 nan 0.000 0.541 245 L N 0.512 121.643 121.223 -0.153 0.000 2.499 245 L HA 0.183 4.523 4.340 0.001 0.000 0.273 245 L C -1.067 175.604 176.870 -0.332 0.000 1.195 245 L CA -1.210 53.476 54.840 -0.257 0.000 0.882 245 L CB -0.138 41.789 42.059 -0.219 0.000 1.133 245 L HN 0.080 nan 8.230 nan 0.000 0.483 246 P HA 0.052 nan 4.420 nan 0.000 0.274 246 P C -0.629 176.329 177.300 -0.569 0.000 1.260 246 P CA -0.541 62.184 63.100 -0.624 0.000 0.793 246 P CB 0.502 31.527 31.700 -1.124 0.000 1.048 247 S N 0.103 115.547 115.700 -0.426 0.000 2.416 247 S HA 0.169 4.639 4.470 0.001 0.000 0.302 247 S C -0.281 174.200 174.600 -0.198 0.000 1.120 247 S CA -0.127 57.942 58.200 -0.217 0.000 1.067 247 S CB -1.338 61.802 63.200 -0.101 0.000 1.057 247 S HN 0.185 nan 8.310 nan 0.000 0.518 248 Y N 4.475 124.681 120.300 -0.156 0.000 2.805 248 Y HA 0.043 4.593 4.550 0.000 0.000 0.331 248 Y C -1.442 174.479 175.900 0.034 0.000 1.241 248 Y CA -1.435 56.661 58.100 -0.006 0.000 1.546 248 Y CB -0.327 38.117 38.460 -0.028 0.000 1.248 248 Y HN 0.433 nan 8.280 nan 0.000 0.559 249 P HA -0.010 nan 4.420 nan 0.000 0.271 249 P C 0.161 177.521 177.300 0.100 0.000 1.220 249 P CA 0.288 63.473 63.100 0.143 0.000 0.768 249 P CB 1.056 32.833 31.700 0.129 0.000 0.848 250 D N 3.015 123.453 120.400 0.065 0.000 4.187 250 D HA -0.362 4.278 4.640 0.001 0.000 0.202 250 D C 0.682 176.998 176.300 0.028 0.000 0.687 250 D CA 2.665 56.688 54.000 0.039 0.000 1.000 250 D CB -2.159 38.658 40.800 0.027 0.000 0.446 250 D HN 0.451 nan 8.370 nan 0.000 0.398 251 T N -3.461 111.103 114.554 0.017 0.000 3.145 251 T HA 0.236 4.586 4.350 0.001 0.000 0.255 251 T C 0.107 174.798 174.700 -0.016 0.000 1.039 251 T CA -0.381 61.717 62.100 -0.004 0.000 0.928 251 T CB 0.055 68.920 68.868 -0.004 0.000 1.029 251 T HN 0.369 nan 8.240 nan 0.000 0.554 252 E N 1.342 121.548 120.200 0.011 0.000 2.313 252 E HA 0.204 4.554 4.350 0.001 0.000 0.276 252 E C 0.947 177.507 176.600 -0.067 0.000 1.031 252 E CA -0.376 56.036 56.400 0.019 0.000 0.857 252 E CB 1.299 31.064 29.700 0.109 0.000 1.040 252 E HN 0.566 nan 8.360 nan 0.000 0.408 253 C N 1.399 120.645 119.300 -0.090 0.000 2.693 253 C HA 0.452 4.912 4.460 0.001 0.000 0.286 253 C C 0.603 175.569 174.990 -0.040 0.000 1.277 253 C CA -0.661 58.230 59.018 -0.212 0.000 1.705 253 C CB -1.425 26.215 27.740 -0.166 0.000 1.879 253 C HN 0.346 nan 8.230 nan 0.000 0.607 254 V N -2.798 117.222 119.914 0.177 0.000 3.012 254 V HA 0.668 4.788 4.120 0.001 0.000 0.307 254 V C -1.489 174.863 176.094 0.430 0.000 1.166 254 V CA -0.791 61.719 62.300 0.349 0.000 0.974 254 V CB 1.709 33.666 31.823 0.224 0.000 1.040 254 V HN 0.302 nan 8.190 nan 0.000 0.428 255 Y N 2.802 123.212 120.300 0.183 0.000 2.361 255 Y HA 0.683 5.234 4.550 0.001 0.000 0.337 255 Y C 0.125 175.910 175.900 -0.192 0.000 0.965 255 Y CA -0.811 57.253 58.100 -0.060 0.000 1.091 255 Y CB 1.949 40.204 38.460 -0.341 0.000 1.182 255 Y HN 0.966 nan 8.280 nan 0.000 0.450 256 R N 6.959 126.977 120.500 -0.803 0.000 2.242 256 R HA 0.392 4.732 4.340 0.001 0.000 0.334 256 R C -0.931 174.952 176.300 -0.695 0.000 1.071 256 R CA -0.158 55.335 56.100 -1.012 0.000 0.922 256 R CB 0.057 29.700 30.300 -1.095 0.000 1.023 256 R HN 0.831 nan 8.270 nan 0.000 0.458 257 L N 2.429 123.415 121.223 -0.396 0.000 2.464 257 L HA 0.194 4.534 4.340 0.001 0.000 0.224 257 L C 0.720 177.519 176.870 -0.118 0.000 1.219 257 L CA -0.402 54.328 54.840 -0.183 0.000 0.831 257 L CB 0.287 42.176 42.059 -0.283 0.000 1.284 257 L HN 0.602 nan 8.230 nan 0.000 0.522 258 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 258 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 258 Q CA 0.000 55.816 55.803 0.023 0.000 1.022 258 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 258 Q HN 0.000 nan 8.270 nan 0.000 0.481