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 3a3z_1_X DATA FIRST_RESID 118 DATA SEQUENCE DSLRPKLSEE QQRIIAILLD AHHKTYDPTY SDFCQFRPPV RVNDGGGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSV DATA SEQUENCE TLELSQLSML PHLADLVSYS IQKVIGFAKM IPGFRDLTSE DQIVLLKSSA DATA SEQUENCE IEVIMLRSNE SFTMDDMSWT CGNQDYKYRV SDVTKAGHSL ELIEPLIKFQ DATA SEQUENCE VGLKKLNLHE EEHVLLMAIC IVSPDRPGVQ DAALIEAIQD RLSNTLQTYI DATA SEQUENCE RCRHPPPGSH LLYAKMIQKL ADLRSLNEEH SKQYRCLSFQ PECSMKLTPL DATA SEQUENCE VLEVFG 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 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D C 0.000 176.300 176.300 0.000 0.000 2.045 118 D CA 0.000 54.002 54.000 0.003 0.000 0.868 118 D CB 0.000 40.802 40.800 0.003 0.000 0.688 119 S N 2.817 118.518 115.700 0.001 0.000 2.737 119 S HA 0.150 4.622 4.470 0.004 0.000 0.315 119 S C 0.681 175.277 174.600 -0.007 0.000 1.236 119 S CA 0.026 58.223 58.200 -0.004 0.000 1.093 119 S CB -0.015 63.183 63.200 -0.004 0.000 0.832 119 S HN 0.192 nan 8.310 nan 0.000 0.507 120 L N 3.395 124.611 121.223 -0.011 0.000 2.452 120 L HA 0.325 4.668 4.340 0.004 0.000 0.267 120 L C 1.171 178.031 176.870 -0.017 0.000 1.188 120 L CA -0.130 54.703 54.840 -0.012 0.000 0.821 120 L CB 0.371 42.422 42.059 -0.013 0.000 1.102 120 L HN 0.697 nan 8.230 nan 0.000 0.470 121 R N 2.372 122.862 120.500 -0.017 0.000 2.564 121 R HA 0.282 4.624 4.340 0.004 0.000 0.282 121 R C -2.298 173.990 176.300 -0.020 0.000 1.573 121 R CA -1.528 54.559 56.100 -0.022 0.000 1.588 121 R CB 0.336 30.623 30.300 -0.022 0.000 1.154 121 R HN 0.411 nan 8.270 nan 0.000 0.606 122 P HA -0.001 nan 4.420 nan 0.000 0.266 122 P C -0.586 176.705 177.300 -0.014 0.000 1.195 122 P CA -0.002 63.089 63.100 -0.015 0.000 0.768 122 P CB 0.923 32.614 31.700 -0.016 0.000 0.838 123 K N 1.713 122.108 120.400 -0.009 0.000 2.258 123 K HA 0.220 4.543 4.320 0.004 0.000 0.264 123 K C 0.370 176.973 176.600 0.005 0.000 1.007 123 K CA -0.619 55.665 56.287 -0.005 0.000 0.941 123 K CB 0.205 32.704 32.500 -0.001 0.000 0.966 123 K HN 0.395 nan 8.250 nan 0.000 0.480 124 L N 2.503 123.736 121.223 0.015 0.000 2.499 124 L HA -0.045 4.297 4.340 0.004 0.000 0.273 124 L C 0.885 177.771 176.870 0.027 0.000 1.195 124 L CA -0.045 54.815 54.840 0.034 0.000 0.882 124 L CB 0.331 42.430 42.059 0.065 0.000 1.133 124 L HN 0.767 nan 8.230 nan 0.000 0.483 125 S N 2.162 117.876 115.700 0.024 0.000 2.608 125 S HA 0.104 4.576 4.470 0.004 0.000 0.261 125 S C 0.995 175.609 174.600 0.023 0.000 1.314 125 S CA -0.763 57.448 58.200 0.019 0.000 0.992 125 S CB 1.006 64.214 63.200 0.013 0.000 0.935 125 S HN 0.614 nan 8.310 nan 0.000 0.564 126 E N 0.940 121.151 120.200 0.018 0.000 2.070 126 E HA -0.235 4.117 4.350 0.004 0.000 0.197 126 E C 1.888 178.499 176.600 0.020 0.000 1.004 126 E CA 1.739 58.151 56.400 0.019 0.000 0.805 126 E CB -0.442 29.267 29.700 0.014 0.000 0.744 126 E HN 0.926 nan 8.360 nan 0.000 0.451 127 E N 0.829 121.038 120.200 0.016 0.000 2.077 127 E HA -0.217 4.135 4.350 0.004 0.000 0.193 127 E C 2.120 178.731 176.600 0.018 0.000 0.989 127 E CA 1.065 57.474 56.400 0.014 0.000 0.800 127 E CB 0.071 29.777 29.700 0.010 0.000 0.746 127 E HN 0.264 nan 8.360 nan 0.000 0.452 128 Q N -0.050 119.764 119.800 0.024 0.000 2.124 128 Q HA -0.193 4.149 4.340 0.004 0.000 0.202 128 Q C 2.285 178.312 176.000 0.044 0.000 0.977 128 Q CA 1.459 57.281 55.803 0.033 0.000 0.850 128 Q CB 0.001 28.764 28.738 0.040 0.000 0.901 128 Q HN 0.387 nan 8.270 nan 0.000 0.429 129 Q N 0.120 119.948 119.800 0.048 0.000 2.084 129 Q HA -0.139 4.203 4.340 0.004 0.000 0.202 129 Q C 2.082 178.106 176.000 0.040 0.000 0.978 129 Q CA 1.043 56.879 55.803 0.056 0.000 0.844 129 Q CB -0.014 28.755 28.738 0.053 0.000 0.898 129 Q HN 0.294 nan 8.270 nan 0.000 0.426 130 R N 0.224 120.741 120.500 0.028 0.000 2.081 130 R HA -0.096 4.246 4.340 0.004 0.000 0.235 130 R C 2.275 178.581 176.300 0.010 0.000 1.131 130 R CA 1.103 57.215 56.100 0.018 0.000 0.960 130 R CB -0.322 29.986 30.300 0.013 0.000 0.856 130 R HN 0.286 nan 8.270 nan 0.000 0.436 131 I N 0.756 121.330 120.570 0.007 0.000 2.163 131 I HA -0.308 3.865 4.170 0.004 0.000 0.243 131 I C 2.306 178.416 176.117 -0.011 0.000 1.085 131 I CA 1.462 62.759 61.300 -0.006 0.000 1.347 131 I CB -0.264 37.734 38.000 -0.002 0.000 1.044 131 I HN 0.124 nan 8.210 nan 0.000 0.408 132 I N 0.692 121.262 120.570 0.000 0.000 2.179 132 I HA -0.305 3.867 4.170 0.004 0.000 0.242 132 I C 2.806 178.922 176.117 -0.002 0.000 1.088 132 I CA 1.414 62.707 61.300 -0.012 0.000 1.357 132 I CB -0.508 37.491 38.000 -0.002 0.000 1.051 132 I HN 0.196 nan 8.210 nan 0.000 0.409 133 A N 1.000 123.830 122.820 0.016 0.000 1.908 133 A HA -0.190 4.133 4.320 0.004 0.000 0.218 133 A C 2.305 179.897 177.584 0.013 0.000 1.181 133 A CA 1.589 53.641 52.037 0.026 0.000 0.627 133 A CB -0.854 18.166 19.000 0.034 0.000 0.818 133 A HN 0.382 nan 8.150 nan 0.000 0.445 134 I N -0.368 120.200 120.570 -0.004 0.000 2.179 134 I HA -0.269 3.903 4.170 0.004 0.000 0.242 134 I C 2.389 178.482 176.117 -0.039 0.000 1.088 134 I CA 1.209 62.496 61.300 -0.022 0.000 1.357 134 I CB -0.299 37.678 38.000 -0.038 0.000 1.051 134 I HN 0.302 nan 8.210 nan 0.000 0.409 135 L N -0.051 121.146 121.223 -0.042 0.000 2.093 135 L HA -0.206 4.136 4.340 0.004 0.000 0.208 135 L C 2.522 179.426 176.870 0.056 0.000 1.085 135 L CA 1.182 56.012 54.840 -0.017 0.000 0.755 135 L CB -0.492 41.565 42.059 -0.003 0.000 0.904 135 L HN 0.273 nan 8.230 nan 0.000 0.435 136 L N -0.194 121.015 121.223 -0.023 0.000 2.017 136 L HA -0.264 4.078 4.340 0.004 0.000 0.208 136 L C 2.284 179.000 176.870 -0.257 0.000 1.073 136 L CA 1.652 56.396 54.840 -0.161 0.000 0.745 136 L CB -0.539 41.471 42.059 -0.081 0.000 0.894 136 L HN 0.314 nan 8.230 nan 0.000 0.432 137 D N -0.090 120.290 120.400 -0.034 0.000 2.104 137 D HA -0.207 4.435 4.640 0.004 0.000 0.194 137 D C 2.140 178.483 176.300 0.071 0.000 0.994 137 D CA 1.462 55.496 54.000 0.056 0.000 0.830 137 D CB 0.107 40.944 40.800 0.061 0.000 0.959 137 D HN 0.263 nan 8.370 nan 0.000 0.452 138 A N -0.590 122.271 122.820 0.069 0.000 1.883 138 A HA -0.239 4.083 4.320 0.004 0.000 0.217 138 A C 2.193 179.971 177.584 0.324 0.000 1.186 138 A CA 2.164 54.280 52.037 0.131 0.000 0.624 138 A CB -1.228 17.750 19.000 -0.037 0.000 0.822 138 A HN 0.528 nan 8.150 nan 0.000 0.444 139 H N -0.781 118.433 119.070 0.240 0.000 2.353 139 H HA -0.127 4.431 4.556 0.004 0.000 0.300 139 H C 1.845 177.261 175.328 0.147 0.000 1.090 139 H CA 2.204 58.336 56.048 0.140 0.000 1.327 139 H CB -0.474 29.267 29.762 -0.036 0.000 1.383 139 H HN 0.761 nan 8.280 nan 0.000 0.508 140 H N -0.451 118.672 119.070 0.088 0.000 2.456 140 H HA -0.031 4.528 4.556 0.004 0.000 0.296 140 H C 1.833 177.165 175.328 0.007 0.000 1.079 140 H CA 0.997 57.049 56.048 0.007 0.000 1.322 140 H CB 0.287 30.080 29.762 0.052 0.000 1.388 140 H HN 0.314 nan 8.280 nan 0.000 0.538 141 K N -0.037 120.452 120.400 0.147 0.000 2.305 141 K HA -0.019 4.303 4.320 0.004 0.000 0.199 141 K C 1.574 178.215 176.600 0.067 0.000 1.047 141 K CA 1.443 57.787 56.287 0.094 0.000 0.976 141 K CB 0.486 33.036 32.500 0.084 0.000 0.765 141 K HN 0.343 nan 8.250 nan 0.000 0.474 142 T N -3.357 111.244 114.554 0.078 0.000 3.040 142 T HA 0.085 4.438 4.350 0.004 0.000 0.266 142 T C -0.354 174.377 174.700 0.052 0.000 1.005 142 T CA -0.412 61.724 62.100 0.061 0.000 0.906 142 T CB 0.001 68.945 68.868 0.127 0.000 1.082 142 T HN 0.027 nan 8.240 nan 0.000 0.531 143 Y N 2.428 122.641 120.300 -0.145 0.000 2.426 143 Y HA 0.511 5.063 4.550 0.004 0.000 0.325 143 Y C -1.140 174.690 175.900 -0.116 0.000 0.989 143 Y CA -1.883 56.129 58.100 -0.148 0.000 1.284 143 Y CB 1.123 39.324 38.460 -0.432 0.000 1.104 143 Y HN 0.038 nan 8.280 nan 0.000 0.481 144 D N 8.303 128.572 120.400 -0.218 0.000 2.352 144 D HA 0.197 4.839 4.640 0.004 0.000 0.245 144 D C -1.920 174.051 176.300 -0.549 0.000 1.224 144 D CA -2.392 51.465 54.000 -0.239 0.000 0.879 144 D CB 1.517 42.227 40.800 -0.150 0.000 1.057 144 D HN 0.324 nan 8.370 nan 0.000 0.491 145 P HA -0.026 nan 4.420 nan 0.000 0.245 145 P C 0.793 177.622 177.300 -0.785 0.000 1.212 145 P CA 0.559 63.386 63.100 -0.456 0.000 0.774 145 P CB 0.063 31.730 31.700 -0.055 0.000 0.999 146 T N -5.814 108.328 114.554 -0.687 0.000 3.022 146 T HA 0.021 4.374 4.350 0.004 0.000 0.250 146 T C 0.619 175.029 174.700 -0.483 0.000 1.060 146 T CA -0.243 61.586 62.100 -0.453 0.000 1.013 146 T CB -1.050 67.681 68.868 -0.229 0.000 0.982 146 T HN -0.002 nan 8.240 nan 0.000 0.508 147 Y N 1.878 121.937 120.300 -0.402 0.000 3.589 147 Y HA -0.277 4.275 4.550 0.003 0.000 0.218 147 Y C 1.736 177.212 175.900 -0.707 0.000 1.234 147 Y CA 0.265 57.838 58.100 -0.878 0.000 1.576 147 Y CB -2.946 34.641 38.460 -1.455 0.000 1.487 147 Y HN 0.539 nan 8.280 nan 0.000 0.616 148 S N -1.948 113.576 115.700 -0.294 0.000 2.515 148 S HA -0.107 4.365 4.470 0.004 0.000 0.231 148 S C 1.260 175.757 174.600 -0.171 0.000 0.987 148 S CA 1.035 59.120 58.200 -0.191 0.000 0.936 148 S CB 0.154 63.280 63.200 -0.124 0.000 0.766 148 S HN 0.497 nan 8.310 nan 0.000 0.528 149 D N 0.536 120.839 120.400 -0.162 0.000 2.348 149 D HA 0.161 4.803 4.640 0.004 0.000 0.211 149 D C 0.862 176.797 176.300 -0.608 0.000 0.998 149 D CA 0.230 54.087 54.000 -0.239 0.000 0.873 149 D CB -0.270 40.453 40.800 -0.128 0.000 0.925 149 D HN 0.353 nan 8.370 nan 0.000 0.524 150 F N 1.232 120.586 119.950 -0.993 0.000 2.269 150 F HA -0.124 4.405 4.527 0.003 0.000 0.301 150 F C 2.484 177.670 175.800 -1.023 0.000 1.082 150 F CA 0.087 57.218 58.000 -1.447 0.000 1.360 150 F CB -1.263 37.062 39.000 -1.125 0.000 1.041 150 F HN 0.148 nan 8.300 nan 0.000 0.512 151 C N -0.770 118.293 119.300 -0.394 0.000 2.449 151 C HA -0.088 4.374 4.460 0.004 0.000 0.283 151 C C 2.093 177.037 174.990 -0.076 0.000 1.453 151 C CA 0.192 59.172 59.018 -0.064 0.000 1.779 151 C CB -1.712 26.044 27.740 0.027 0.000 1.779 151 C HN 0.490 nan 8.230 nan 0.000 0.546 152 Q N -0.246 119.406 119.800 -0.247 0.000 2.389 152 Q HA 0.169 4.511 4.340 0.004 0.000 0.204 152 Q C 0.089 176.132 176.000 0.072 0.000 0.944 152 Q CA 0.382 56.129 55.803 -0.093 0.000 0.908 152 Q CB 0.018 28.703 28.738 -0.089 0.000 1.002 152 Q HN 0.657 nan 8.270 nan 0.000 0.493 153 F N 1.369 121.314 119.950 -0.009 0.000 2.440 153 F HA 0.183 4.713 4.527 0.004 0.000 0.323 153 F C 1.075 176.936 175.800 0.103 0.000 1.192 153 F CA -1.041 56.947 58.000 -0.020 0.000 1.252 153 F CB 0.155 39.045 39.000 -0.183 0.000 1.214 153 F HN -0.184 nan 8.300 nan 0.000 0.578 154 R N 2.360 123.036 120.500 0.293 0.000 2.585 154 R HA 0.081 4.423 4.340 0.004 0.000 0.275 154 R C -2.254 174.253 176.300 0.345 0.000 1.018 154 R CA -1.151 55.089 56.100 0.234 0.000 1.072 154 R CB -0.358 30.029 30.300 0.146 0.000 0.953 154 R HN 0.278 nan 8.270 nan 0.000 0.419 155 P HA 0.049 nan 4.420 nan 0.000 0.268 155 P C -2.473 174.884 177.300 0.094 0.000 1.205 155 P CA -1.312 61.894 63.100 0.176 0.000 0.771 155 P CB 0.167 31.923 31.700 0.093 0.000 0.858 156 P HA 0.086 nan 4.420 nan 0.000 0.271 156 P C -0.650 176.627 177.300 -0.040 0.000 1.216 156 P CA 0.209 63.221 63.100 -0.146 0.000 0.771 156 P CB 0.522 32.019 31.700 -0.339 0.000 0.864 157 V N 5.184 125.105 119.914 0.011 0.000 2.588 157 V HA 0.411 4.533 4.120 0.004 0.000 0.304 157 V C 0.328 176.435 176.094 0.021 0.000 1.042 157 V CA -0.633 61.674 62.300 0.011 0.000 0.877 157 V CB 1.997 33.834 31.823 0.023 0.000 0.996 157 V HN 0.437 nan 8.190 nan 0.000 0.425 158 R N 2.862 123.369 120.500 0.011 0.000 2.352 158 R HA 0.555 4.897 4.340 0.004 0.000 0.304 158 R C -0.417 175.892 176.300 0.015 0.000 1.104 158 R CA -0.472 55.640 56.100 0.020 0.000 0.991 158 R CB 1.800 32.111 30.300 0.018 0.000 1.140 158 R HN 0.717 nan 8.270 nan 0.000 0.540 159 V N 0.004 119.929 119.914 0.018 0.000 3.096 159 V HA 0.166 4.288 4.120 0.004 0.000 0.306 159 V C 0.363 176.466 176.094 0.015 0.000 1.088 159 V CA -0.870 61.439 62.300 0.014 0.000 1.129 159 V CB 0.674 32.506 31.823 0.014 0.000 1.014 159 V HN 0.561 nan 8.190 nan 0.000 0.486 160 N N 2.512 121.218 118.700 0.011 0.000 2.416 160 N HA 0.222 4.964 4.740 0.004 0.000 0.265 160 N C -0.424 175.094 175.510 0.014 0.000 1.195 160 N CA 0.381 53.438 53.050 0.011 0.000 0.943 160 N CB 0.616 39.108 38.487 0.008 0.000 1.115 160 N HN 0.967 nan 8.380 nan 0.000 0.481 161 D N 0.535 120.945 120.400 0.017 0.000 3.100 161 D HA 0.208 4.850 4.640 0.004 0.000 0.350 161 D C 1.249 177.562 176.300 0.022 0.000 1.310 161 D CA -0.483 53.529 54.000 0.019 0.000 0.741 161 D CB -0.212 40.602 40.800 0.022 0.000 1.248 161 D HN 0.485 nan 8.370 nan 0.000 0.527 162 G N -0.230 108.581 108.800 0.019 0.000 2.448 162 G HA2 -0.143 3.819 3.960 0.004 0.000 0.219 162 G HA3 -0.143 3.819 3.960 0.004 0.000 0.219 162 G C 1.371 176.283 174.900 0.020 0.000 1.127 162 G CA 0.654 45.766 45.100 0.020 0.000 0.766 162 G HN 0.419 nan 8.290 nan 0.000 0.552 163 G N -0.188 108.622 108.800 0.018 0.000 2.813 163 G HA2 0.413 4.375 3.960 0.004 0.000 0.209 163 G HA3 0.413 4.375 3.960 0.004 0.000 0.209 163 G C 1.061 175.973 174.900 0.020 0.000 1.150 163 G CA 0.567 45.677 45.100 0.017 0.000 0.785 163 G HN 1.213 nan 8.290 nan 0.000 0.535 217 V N 4.560 124.479 119.914 0.007 0.000 2.407 217 V HA -0.113 4.009 4.120 0.004 0.000 0.248 217 V C 2.648 178.740 176.094 -0.004 0.000 1.055 217 V CA 2.620 64.920 62.300 0.001 0.000 1.049 217 V CB -1.132 30.691 31.823 0.001 0.000 0.662 217 V HN 0.926 nan 8.190 nan 0.000 0.455 218 T N 0.695 115.249 114.554 -0.001 0.000 2.684 218 T HA -0.214 4.139 4.350 0.004 0.000 0.267 218 T C 1.913 176.611 174.700 -0.003 0.000 1.036 218 T CA 1.995 64.094 62.100 -0.003 0.000 1.148 218 T CB -0.380 68.487 68.868 -0.001 0.000 0.863 218 T HN 0.323 nan 8.240 nan 0.000 0.436 219 L N 1.295 122.518 121.223 0.000 0.000 2.046 219 L HA -0.040 4.302 4.340 0.004 0.000 0.208 219 L C 2.293 179.163 176.870 -0.000 0.000 1.077 219 L CA 1.819 56.660 54.840 0.001 0.000 0.747 219 L CB -0.681 41.381 42.059 0.005 0.000 0.896 219 L HN 0.242 nan 8.230 nan 0.000 0.432 220 E N -0.539 119.660 120.200 -0.000 0.000 2.085 220 E HA -0.239 4.114 4.350 0.004 0.000 0.194 220 E C 2.245 178.834 176.600 -0.017 0.000 0.994 220 E CA 1.767 58.164 56.400 -0.004 0.000 0.801 220 E CB -0.278 29.420 29.700 -0.002 0.000 0.743 220 E HN 0.510 nan 8.360 nan 0.000 0.453 221 L N 0.169 121.379 121.223 -0.022 0.000 2.156 221 L HA -0.111 4.231 4.340 0.004 0.000 0.208 221 L C 2.582 179.439 176.870 -0.022 0.000 1.095 221 L CA 0.669 55.490 54.840 -0.032 0.000 0.770 221 L CB -0.250 41.791 42.059 -0.030 0.000 0.914 221 L HN 0.126 nan 8.230 nan 0.000 0.439 222 S N -0.851 114.841 115.700 -0.013 0.000 2.368 222 S HA -0.176 4.297 4.470 0.004 0.000 0.225 222 S C 1.978 176.573 174.600 -0.007 0.000 1.030 222 S CA 1.224 59.418 58.200 -0.009 0.000 0.999 222 S CB 0.087 63.284 63.200 -0.005 0.000 0.844 222 S HN 0.383 nan 8.310 nan 0.000 0.459 223 Q N 0.077 119.874 119.800 -0.005 0.000 2.304 223 Q HA 0.314 4.656 4.340 0.004 0.000 0.204 223 Q C 0.806 176.804 176.000 -0.002 0.000 0.936 223 Q CA 0.172 55.975 55.803 -0.001 0.000 0.878 223 Q CB -0.347 28.393 28.738 0.005 0.000 0.983 223 Q HN 0.595 nan 8.270 nan 0.000 0.516 224 L N 2.638 123.856 121.223 -0.009 0.000 3.854 224 L HA -0.273 4.070 4.340 0.004 0.000 0.460 224 L C 1.356 178.230 176.870 0.007 0.000 1.228 224 L CA 0.300 55.133 54.840 -0.012 0.000 0.760 224 L CB -1.663 40.378 42.059 -0.030 0.000 1.597 224 L HN 0.217 nan 8.230 nan 0.000 0.852 225 S N -1.041 114.670 115.700 0.018 0.000 2.402 225 S HA -0.099 4.374 4.470 0.004 0.000 0.229 225 S C 1.535 176.164 174.600 0.048 0.000 1.021 225 S CA 1.024 59.242 58.200 0.029 0.000 0.974 225 S CB 0.026 63.242 63.200 0.027 0.000 0.800 225 S HN 0.527 nan 8.310 nan 0.000 0.484 226 M N 0.515 120.149 119.600 0.056 0.000 2.495 226 M HA 0.363 4.845 4.480 0.004 0.000 0.237 226 M C 1.622 177.970 176.300 0.080 0.000 1.131 226 M CA 0.099 55.452 55.300 0.089 0.000 1.032 226 M CB -0.673 31.987 32.600 0.100 0.000 1.513 226 M HN 0.377 nan 8.290 nan 0.000 0.488 227 L N 1.775 123.024 121.223 0.042 0.000 2.017 227 L HA -0.034 4.308 4.340 0.004 0.000 0.208 227 L C -0.838 176.043 176.870 0.017 0.000 1.073 227 L CA 2.347 57.197 54.840 0.017 0.000 0.745 227 L CB -1.783 40.270 42.059 -0.010 0.000 0.894 227 L HN 0.067 nan 8.230 nan 0.000 0.432 228 P HA -0.207 nan 4.420 nan 0.000 0.215 228 P C 1.270 178.589 177.300 0.033 0.000 1.157 228 P CA 1.787 64.909 63.100 0.035 0.000 0.874 228 P CB -0.109 31.628 31.700 0.061 0.000 0.790 229 H N -0.615 118.456 119.070 0.002 0.000 2.321 229 H HA -0.034 4.524 4.556 0.003 0.000 0.300 229 H C 1.814 177.062 175.328 -0.132 0.000 1.087 229 H CA 1.489 57.542 56.048 0.009 0.000 1.319 229 H CB -0.887 28.946 29.762 0.118 0.000 1.379 229 H HN -0.044 nan 8.280 nan 0.000 0.501 230 L N -0.424 120.726 121.223 -0.122 0.000 2.156 230 L HA -0.044 4.298 4.340 0.004 0.000 0.208 230 L C 2.771 179.471 176.870 -0.284 0.000 1.095 230 L CA 0.743 55.418 54.840 -0.275 0.000 0.770 230 L CB -0.566 41.397 42.059 -0.159 0.000 0.914 230 L HN 0.419 nan 8.230 nan 0.000 0.439 231 A N 0.041 122.755 122.820 -0.177 0.000 1.902 231 A HA -0.224 4.099 4.320 0.004 0.000 0.217 231 A C 1.912 179.343 177.584 -0.256 0.000 1.181 231 A CA 1.919 53.877 52.037 -0.132 0.000 0.623 231 A CB -0.448 18.524 19.000 -0.046 0.000 0.818 231 A HN 0.310 nan 8.150 nan 0.000 0.443 232 D N -0.475 119.693 120.400 -0.386 0.000 2.117 232 D HA -0.122 4.520 4.640 0.004 0.000 0.197 232 D C 1.865 177.504 176.300 -1.103 0.000 0.987 232 D CA 1.282 54.908 54.000 -0.623 0.000 0.829 232 D CB -0.410 40.033 40.800 -0.594 0.000 0.961 232 D HN 0.347 nan 8.370 nan 0.000 0.460 233 L N 0.514 121.005 121.223 -1.221 0.000 2.012 233 L HA -0.146 4.196 4.340 0.004 0.000 0.210 233 L C 2.165 178.706 176.870 -0.549 0.000 1.073 233 L CA 1.455 55.606 54.840 -1.149 0.000 0.748 233 L CB -0.529 40.975 42.059 -0.924 0.000 0.891 233 L HN -0.111 nan 8.230 nan 0.000 0.431 234 V N -1.160 118.523 119.914 -0.385 0.000 2.358 234 V HA -0.237 3.886 4.120 0.004 0.000 0.246 234 V C 2.738 178.758 176.094 -0.123 0.000 1.047 234 V CA 1.734 63.922 62.300 -0.186 0.000 1.035 234 V CB -0.503 31.261 31.823 -0.097 0.000 0.658 234 V HN 0.611 nan 8.190 nan 0.000 0.452 235 S N -1.153 114.451 115.700 -0.161 0.000 2.356 235 S HA -0.269 4.203 4.470 0.004 0.000 0.223 235 S C 1.993 176.543 174.600 -0.084 0.000 1.032 235 S CA 2.059 60.189 58.200 -0.116 0.000 1.005 235 S CB -0.458 62.668 63.200 -0.123 0.000 0.867 235 S HN 0.689 nan 8.310 nan 0.000 0.449 236 Y N 1.998 122.136 120.300 -0.270 0.000 2.114 236 Y HA -0.173 4.380 4.550 0.004 0.000 0.282 236 Y C 2.511 178.364 175.900 -0.078 0.000 1.165 236 Y CA 2.157 60.164 58.100 -0.154 0.000 1.148 236 Y CB -0.714 37.632 38.460 -0.191 0.000 0.972 236 Y HN 0.275 nan 8.280 nan 0.000 0.504 237 S N 0.584 116.306 115.700 0.037 0.000 2.383 237 S HA -0.168 4.304 4.470 0.004 0.000 0.227 237 S C 1.970 176.532 174.600 -0.064 0.000 1.026 237 S CA 1.573 59.772 58.200 -0.000 0.000 0.981 237 S CB -0.484 62.746 63.200 0.050 0.000 0.818 237 S HN 0.511 nan 8.310 nan 0.000 0.472 238 I N 1.747 122.272 120.570 -0.075 0.000 2.226 238 I HA -0.261 3.911 4.170 0.004 0.000 0.245 238 I C 2.672 178.733 176.117 -0.094 0.000 1.100 238 I CA 1.232 62.480 61.300 -0.088 0.000 1.374 238 I CB -0.451 37.478 38.000 -0.120 0.000 1.057 238 I HN 0.340 nan 8.210 nan 0.000 0.413 239 Q N 0.594 120.323 119.800 -0.118 0.000 2.096 239 Q HA -0.209 4.133 4.340 0.004 0.000 0.204 239 Q C 2.226 178.151 176.000 -0.125 0.000 0.982 239 Q CA 1.216 56.947 55.803 -0.120 0.000 0.850 239 Q CB -0.102 28.553 28.738 -0.139 0.000 0.901 239 Q HN 0.365 nan 8.270 nan 0.000 0.422 240 K N 0.247 120.538 120.400 -0.182 0.000 2.097 240 K HA -0.080 4.242 4.320 0.004 0.000 0.205 240 K C 2.126 178.723 176.600 -0.006 0.000 1.050 240 K CA 0.818 57.031 56.287 -0.124 0.000 0.938 240 K CB -0.555 31.838 32.500 -0.178 0.000 0.718 240 K HN 0.094 nan 8.250 nan 0.000 0.442 241 V N 1.853 121.761 119.914 -0.010 0.000 2.343 241 V HA -0.210 3.912 4.120 0.004 0.000 0.247 241 V C 2.353 178.464 176.094 0.028 0.000 1.051 241 V CA 1.349 63.670 62.300 0.034 0.000 1.036 241 V CB -0.421 31.398 31.823 -0.007 0.000 0.654 241 V HN 0.174 nan 8.190 nan 0.000 0.451 242 I N 0.747 121.303 120.570 -0.023 0.000 2.163 242 I HA -0.213 3.960 4.170 0.004 0.000 0.243 242 I C 2.611 178.703 176.117 -0.042 0.000 1.085 242 I CA 1.873 63.149 61.300 -0.040 0.000 1.347 242 I CB -0.947 37.034 38.000 -0.032 0.000 1.044 242 I HN 0.407 nan 8.210 nan 0.000 0.408 243 G N 0.409 109.202 108.800 -0.012 0.000 2.440 243 G HA2 -0.318 3.644 3.960 0.004 0.000 0.218 243 G HA3 -0.318 3.644 3.960 0.004 0.000 0.218 243 G C 1.611 176.517 174.900 0.009 0.000 1.154 243 G CA 0.651 45.750 45.100 -0.002 0.000 0.767 243 G HN 0.348 nan 8.290 nan 0.000 0.552 244 F N 2.449 122.344 119.950 -0.092 0.000 2.102 244 F HA 0.053 4.582 4.527 0.004 0.000 0.298 244 F C 2.804 178.491 175.800 -0.189 0.000 1.105 244 F CA 1.465 59.410 58.000 -0.092 0.000 1.239 244 F CB -0.404 38.569 39.000 -0.046 0.000 0.991 244 F HN 0.226 nan 8.300 nan 0.000 0.474 245 A N 0.305 122.953 122.820 -0.287 0.000 1.940 245 A HA -0.246 4.077 4.320 0.004 0.000 0.219 245 A C 2.196 179.273 177.584 -0.845 0.000 1.176 245 A CA 1.986 53.578 52.037 -0.741 0.000 0.631 245 A CB -0.783 17.687 19.000 -0.883 0.000 0.814 245 A HN 0.502 nan 8.150 nan 0.000 0.446 246 K N -1.074 119.079 120.400 -0.412 0.000 2.362 246 K HA 0.044 4.366 4.320 0.004 0.000 0.200 246 K C 1.539 178.082 176.600 -0.095 0.000 1.046 246 K CA 1.209 57.437 56.287 -0.099 0.000 0.952 246 K CB -0.163 32.336 32.500 -0.002 0.000 0.753 246 K HN 0.534 nan 8.250 nan 0.000 0.466 247 M N 0.469 119.931 119.600 -0.231 0.000 2.441 247 M HA 0.129 4.611 4.480 0.004 0.000 0.244 247 M C 0.081 176.226 176.300 -0.258 0.000 1.122 247 M CA 0.095 55.270 55.300 -0.207 0.000 1.041 247 M CB 0.374 32.851 32.600 -0.205 0.000 1.438 247 M HN -0.023 nan 8.290 nan 0.000 0.484 248 I N 2.768 123.129 120.570 -0.349 0.000 2.587 248 I HA 0.039 4.212 4.170 0.004 0.000 0.284 248 I C -2.014 174.059 176.117 -0.074 0.000 1.134 248 I CA -1.711 59.428 61.300 -0.268 0.000 1.410 248 I CB -0.066 37.765 38.000 -0.282 0.000 1.392 248 I HN -0.216 nan 8.210 nan 0.000 0.545 249 P HA -0.011 nan 4.420 nan 0.000 0.258 249 P C 0.849 178.161 177.300 0.020 0.000 1.187 249 P CA 0.864 63.955 63.100 -0.016 0.000 0.767 249 P CB 0.491 32.179 31.700 -0.021 0.000 0.770 250 G N 3.032 111.852 108.800 0.033 0.000 2.254 250 G HA2 -0.373 3.590 3.960 0.004 0.000 0.225 250 G HA3 -0.373 3.590 3.960 0.004 0.000 0.225 250 G C 0.897 175.830 174.900 0.054 0.000 1.003 250 G CA 0.118 45.237 45.100 0.033 0.000 0.622 250 G HN 0.475 nan 8.290 nan 0.000 0.507 251 F N 1.973 121.890 119.950 -0.056 0.000 2.126 251 F HA 0.049 4.578 4.527 0.004 0.000 0.299 251 F C 2.593 178.367 175.800 -0.043 0.000 1.096 251 F CA 2.351 60.319 58.000 -0.053 0.000 1.255 251 F CB -0.059 38.897 39.000 -0.073 0.000 0.997 251 F HN 0.201 nan 8.300 nan 0.000 0.479 252 R N -0.011 120.516 120.500 0.046 0.000 2.323 252 R HA -0.065 4.277 4.340 0.004 0.000 0.198 252 R C 1.164 177.415 176.300 -0.081 0.000 0.988 252 R CA 0.755 56.836 56.100 -0.032 0.000 1.041 252 R CB -0.299 30.024 30.300 0.038 0.000 0.926 252 R HN 0.287 nan 8.270 nan 0.000 0.476 253 D N 0.542 120.894 120.400 -0.081 0.000 2.317 253 D HA -0.013 4.629 4.640 0.004 0.000 0.211 253 D C 0.579 176.810 176.300 -0.115 0.000 0.966 253 D CA 0.650 54.604 54.000 -0.077 0.000 0.876 253 D CB 0.185 40.955 40.800 -0.050 0.000 0.927 253 D HN 0.149 nan 8.370 nan 0.000 0.519 254 L N 1.101 122.207 121.223 -0.194 0.000 2.436 254 L HA 0.136 4.478 4.340 0.004 0.000 0.265 254 L C 1.216 177.969 176.870 -0.195 0.000 1.168 254 L CA -0.530 54.177 54.840 -0.222 0.000 0.815 254 L CB 0.529 42.371 42.059 -0.362 0.000 1.109 254 L HN -0.037 nan 8.230 nan 0.000 0.462 255 T N -1.900 112.565 114.554 -0.148 0.000 2.903 255 T HA -0.042 4.311 4.350 0.004 0.000 0.314 255 T C 1.236 175.854 174.700 -0.136 0.000 1.078 255 T CA -0.028 62.003 62.100 -0.115 0.000 1.114 255 T CB 1.186 70.004 68.868 -0.084 0.000 0.987 255 T HN 0.663 nan 8.240 nan 0.000 0.548 256 S N 0.989 116.630 115.700 -0.098 0.000 2.374 256 S HA -0.184 4.288 4.470 0.004 0.000 0.227 256 S C 1.803 176.357 174.600 -0.077 0.000 1.037 256 S CA 1.862 60.012 58.200 -0.083 0.000 1.024 256 S CB -0.676 62.495 63.200 -0.050 0.000 0.861 256 S HN 0.834 nan 8.310 nan 0.000 0.456 257 E N 1.234 121.395 120.200 -0.066 0.000 2.051 257 E HA -0.097 4.256 4.350 0.004 0.000 0.192 257 E C 1.873 178.436 176.600 -0.062 0.000 0.991 257 E CA 1.531 57.899 56.400 -0.053 0.000 0.799 257 E CB -0.344 29.330 29.700 -0.044 0.000 0.748 257 E HN 0.492 nan 8.360 nan 0.000 0.449 258 D N 0.132 120.479 120.400 -0.089 0.000 2.144 258 D HA -0.114 4.528 4.640 0.004 0.000 0.200 258 D C 1.887 178.113 176.300 -0.123 0.000 0.978 258 D CA 0.752 54.693 54.000 -0.098 0.000 0.833 258 D CB -0.154 40.576 40.800 -0.117 0.000 0.961 258 D HN 0.256 nan 8.370 nan 0.000 0.470 259 Q N -0.055 119.622 119.800 -0.205 0.000 2.061 259 Q HA -0.140 4.202 4.340 0.004 0.000 0.204 259 Q C 2.161 178.188 176.000 0.045 0.000 0.984 259 Q CA 0.846 56.514 55.803 -0.226 0.000 0.846 259 Q CB 0.047 28.605 28.738 -0.300 0.000 0.902 259 Q HN 0.297 nan 8.270 nan 0.000 0.421 260 I N 0.074 120.648 120.570 0.006 0.000 2.252 260 I HA -0.194 3.978 4.170 0.004 0.000 0.245 260 I C 2.377 178.500 176.117 0.011 0.000 1.102 260 I CA 0.962 62.273 61.300 0.019 0.000 1.385 260 I CB -1.258 36.737 38.000 -0.008 0.000 1.064 260 I HN 0.056 nan 8.210 nan 0.000 0.414 261 V N 1.254 121.166 119.914 -0.003 0.000 2.287 261 V HA -0.275 3.847 4.120 0.004 0.000 0.248 261 V C 2.666 178.771 176.094 0.019 0.000 1.053 261 V CA 1.663 63.962 62.300 -0.003 0.000 1.027 261 V CB -0.554 31.262 31.823 -0.011 0.000 0.646 261 V HN 0.328 nan 8.190 nan 0.000 0.447 262 L N -1.049 120.204 121.223 0.051 0.000 2.046 262 L HA -0.187 4.156 4.340 0.004 0.000 0.208 262 L C 2.411 179.338 176.870 0.095 0.000 1.077 262 L CA 1.471 56.369 54.840 0.096 0.000 0.747 262 L CB -0.509 41.661 42.059 0.185 0.000 0.896 262 L HN 0.308 nan 8.230 nan 0.000 0.432 263 L N -0.417 120.873 121.223 0.113 0.000 2.027 263 L HA -0.210 4.132 4.340 0.004 0.000 0.206 263 L C 2.706 179.563 176.870 -0.021 0.000 1.074 263 L CA 1.400 56.272 54.840 0.053 0.000 0.745 263 L CB -0.425 41.676 42.059 0.069 0.000 0.898 263 L HN 0.195 nan 8.230 nan 0.000 0.433 264 K N -0.235 120.142 120.400 -0.038 0.000 2.097 264 K HA -0.118 4.204 4.320 0.004 0.000 0.205 264 K C 2.290 178.844 176.600 -0.077 0.000 1.050 264 K CA 1.669 57.898 56.287 -0.098 0.000 0.938 264 K CB -0.155 32.287 32.500 -0.096 0.000 0.718 264 K HN 0.399 nan 8.250 nan 0.000 0.442 265 S N 0.506 116.189 115.700 -0.028 0.000 2.436 265 S HA -0.074 4.399 4.470 0.004 0.000 0.228 265 S C 1.995 176.594 174.600 -0.002 0.000 1.014 265 S CA 1.186 59.381 58.200 -0.008 0.000 0.950 265 S CB -0.042 63.160 63.200 0.003 0.000 0.784 265 S HN 0.264 nan 8.310 nan 0.000 0.504 266 S N 0.978 116.674 115.700 -0.006 0.000 2.502 266 S HA 0.521 4.993 4.470 0.004 0.000 0.215 266 S C 1.957 176.544 174.600 -0.022 0.000 1.009 266 S CA 0.266 58.461 58.200 -0.008 0.000 0.908 266 S CB -0.300 62.904 63.200 0.006 0.000 0.801 266 S HN 0.640 nan 8.310 nan 0.000 0.505 267 A N 2.669 125.467 122.820 -0.036 0.000 1.881 267 A HA -0.143 4.180 4.320 0.004 0.000 0.219 267 A C 2.106 179.682 177.584 -0.014 0.000 1.215 267 A CA 2.034 54.042 52.037 -0.049 0.000 0.648 267 A CB -1.129 17.791 19.000 -0.133 0.000 0.832 267 A HN 0.574 nan 8.150 nan 0.000 0.455 268 I N 0.068 120.663 120.570 0.041 0.000 2.286 268 I HA -0.207 3.966 4.170 0.004 0.000 0.248 268 I C 2.195 178.236 176.117 -0.126 0.000 1.115 268 I CA 1.981 63.255 61.300 -0.043 0.000 1.392 268 I CB -0.423 37.494 38.000 -0.139 0.000 1.065 268 I HN 0.504 nan 8.210 nan 0.000 0.418 269 E N -0.514 119.628 120.200 -0.096 0.000 2.072 269 E HA -0.172 4.180 4.350 0.004 0.000 0.191 269 E C 2.236 178.785 176.600 -0.084 0.000 0.985 269 E CA 1.660 57.988 56.400 -0.121 0.000 0.801 269 E CB -0.182 29.463 29.700 -0.092 0.000 0.750 269 E HN 0.379 nan 8.360 nan 0.000 0.452 270 V N 1.369 121.250 119.914 -0.055 0.000 2.427 270 V HA -0.224 3.898 4.120 0.004 0.000 0.248 270 V C 2.209 178.290 176.094 -0.022 0.000 1.051 270 V CA 1.282 63.553 62.300 -0.048 0.000 1.048 270 V CB -0.390 31.403 31.823 -0.050 0.000 0.666 270 V HN 0.243 nan 8.190 nan 0.000 0.456 271 I N -0.537 120.019 120.570 -0.024 0.000 2.179 271 I HA -0.316 3.856 4.170 0.004 0.000 0.242 271 I C 2.533 178.663 176.117 0.022 0.000 1.088 271 I CA 1.940 63.238 61.300 -0.004 0.000 1.357 271 I CB -0.252 37.715 38.000 -0.055 0.000 1.051 271 I HN 0.260 nan 8.210 nan 0.000 0.409 272 M N -0.228 119.353 119.600 -0.032 0.000 2.117 272 M HA -0.222 4.260 4.480 0.004 0.000 0.262 272 M C 2.335 178.767 176.300 0.221 0.000 1.065 272 M CA 1.812 57.128 55.300 0.026 0.000 1.114 272 M CB -0.354 32.144 32.600 -0.170 0.000 1.361 272 M HN 0.241 nan 8.290 nan 0.000 0.408 273 L N 0.107 121.433 121.223 0.171 0.000 1.994 273 L HA -0.224 4.118 4.340 0.004 0.000 0.208 273 L C 2.835 179.853 176.870 0.246 0.000 1.071 273 L CA 1.561 56.541 54.840 0.234 0.000 0.745 273 L CB -0.699 41.397 42.059 0.062 0.000 0.892 273 L HN 0.378 nan 8.230 nan 0.000 0.431 274 R N 0.113 120.718 120.500 0.174 0.000 2.148 274 R HA -0.125 4.218 4.340 0.004 0.000 0.227 274 R C 2.188 178.739 176.300 0.419 0.000 1.103 274 R CA 1.564 57.825 56.100 0.269 0.000 0.983 274 R CB -0.772 29.676 30.300 0.246 0.000 0.874 274 R HN 0.400 nan 8.270 nan 0.000 0.451 275 S N 0.610 116.558 115.700 0.413 0.000 2.469 275 S HA -0.164 4.308 4.470 0.004 0.000 0.238 275 S C 1.709 176.684 174.600 0.624 0.000 0.998 275 S CA 1.031 59.553 58.200 0.536 0.000 0.957 275 S CB -0.664 62.782 63.200 0.408 0.000 0.764 275 S HN 0.528 nan 8.310 nan 0.000 0.514 276 N N 1.408 120.375 118.700 0.444 0.000 2.272 276 N HA -0.190 4.552 4.740 0.004 0.000 0.185 276 N C 1.794 177.456 175.510 0.253 0.000 1.014 276 N CA 1.293 54.526 53.050 0.305 0.000 0.870 276 N CB -0.193 38.401 38.487 0.179 0.000 0.975 276 N HN 0.744 nan 8.380 nan 0.000 0.433 277 E N 0.055 120.393 120.200 0.231 0.000 2.150 277 E HA -0.107 4.245 4.350 0.004 0.000 0.193 277 E C 1.783 178.594 176.600 0.352 0.000 0.985 277 E CA 1.264 57.765 56.400 0.168 0.000 0.814 277 E CB 0.112 29.797 29.700 -0.025 0.000 0.752 277 E HN 0.421 nan 8.360 nan 0.000 0.466 278 S N -0.574 115.426 115.700 0.500 0.000 2.486 278 S HA 0.009 4.481 4.470 0.004 0.000 0.220 278 S C 0.591 175.379 174.600 0.313 0.000 1.011 278 S CA -0.561 57.893 58.200 0.424 0.000 0.921 278 S CB -0.239 63.173 63.200 0.353 0.000 0.785 278 S HN 0.212 nan 8.310 nan 0.000 0.517 279 F N 3.179 123.217 119.950 0.146 0.000 2.572 279 F HA 0.436 4.965 4.527 0.004 0.000 0.370 279 F C 0.429 176.163 175.800 -0.110 0.000 1.103 279 F CA 0.654 58.535 58.000 -0.198 0.000 1.286 279 F CB 0.831 39.606 39.000 -0.375 0.000 1.105 279 F HN 0.082 nan 8.300 nan 0.000 0.583 280 T N 6.955 121.018 114.554 -0.818 0.000 2.921 280 T HA 0.309 4.661 4.350 0.004 0.000 0.297 280 T C 0.583 174.880 174.700 -0.672 0.000 1.013 280 T CA -0.761 61.039 62.100 -0.500 0.000 0.990 280 T CB 1.101 69.809 68.868 -0.267 0.000 1.023 280 T HN 0.739 nan 8.240 nan 0.000 0.447 281 M N 2.506 121.922 119.600 -0.307 0.000 2.659 281 M HA 0.068 4.550 4.480 0.004 0.000 0.243 281 M C 1.010 177.216 176.300 -0.157 0.000 1.111 281 M CA 0.357 55.543 55.300 -0.189 0.000 1.070 281 M CB -0.034 32.547 32.600 -0.032 0.000 1.525 281 M HN 0.602 nan 8.290 nan 0.000 0.517 282 D N 1.857 122.157 120.400 -0.166 0.000 2.116 282 D HA -0.169 4.473 4.640 0.004 0.000 0.193 282 D C 1.036 177.263 176.300 -0.122 0.000 0.998 282 D CA 1.586 55.515 54.000 -0.119 0.000 0.836 282 D CB -0.092 40.644 40.800 -0.106 0.000 0.951 282 D HN 0.541 nan 8.370 nan 0.000 0.449 283 D N -1.965 118.329 120.400 -0.176 0.000 2.602 283 D HA -0.003 4.639 4.640 0.004 0.000 0.265 283 D C 0.200 176.385 176.300 -0.191 0.000 1.454 283 D CA -0.136 53.778 54.000 -0.143 0.000 0.795 283 D CB 0.018 40.755 40.800 -0.106 0.000 1.140 283 D HN -0.147 nan 8.370 nan 0.000 0.486 284 M N 0.469 119.869 119.600 -0.333 0.000 2.427 284 M HA -0.161 4.321 4.480 0.004 0.000 0.204 284 M C -0.401 175.620 176.300 -0.467 0.000 0.413 284 M CA 0.707 55.760 55.300 -0.412 0.000 0.507 284 M CB -3.091 29.459 32.600 -0.084 0.000 1.823 284 M HN 0.460 nan 8.290 nan 0.000 0.859 285 S N -1.707 113.622 115.700 -0.618 0.000 2.638 285 S HA 0.772 5.244 4.470 0.004 0.000 0.302 285 S C -0.555 173.815 174.600 -0.383 0.000 1.096 285 S CA -0.828 57.193 58.200 -0.298 0.000 0.953 285 S CB 2.179 65.326 63.200 -0.087 0.000 1.107 285 S HN 0.447 nan 8.310 nan 0.000 0.503 286 W N 1.969 123.339 121.300 0.116 0.000 2.367 286 W HA 0.298 4.960 4.660 0.004 0.000 0.329 286 W C -0.469 176.092 176.519 0.070 0.000 1.066 286 W CA -0.529 56.935 57.345 0.199 0.000 1.435 286 W CB 0.863 30.564 29.460 0.401 0.000 1.296 286 W HN 0.537 nan 8.180 nan 0.000 0.401 287 T N 3.152 117.780 114.554 0.123 0.000 2.762 287 T HA 0.162 4.514 4.350 0.004 0.000 0.303 287 T C 0.353 175.028 174.700 -0.041 0.000 0.977 287 T CA -0.074 62.032 62.100 0.010 0.000 0.961 287 T CB 0.488 69.340 68.868 -0.026 0.000 0.944 287 T HN 0.375 nan 8.240 nan 0.000 0.481 288 C N 3.834 123.060 119.300 -0.124 0.000 2.638 288 C HA 0.717 5.179 4.460 0.004 0.000 0.282 288 C C 1.546 176.507 174.990 -0.050 0.000 1.473 288 C CA -0.395 58.415 59.018 -0.346 0.000 1.781 288 C CB -1.660 25.800 27.740 -0.466 0.000 2.780 288 C HN 1.234 nan 8.230 nan 0.000 0.531 289 G N 2.348 111.170 108.800 0.036 0.000 2.250 289 G HA2 -0.085 3.878 3.960 0.004 0.000 0.196 289 G HA3 -0.085 3.878 3.960 0.004 0.000 0.196 289 G C -0.474 174.445 174.900 0.031 0.000 1.308 289 G CA -0.247 44.901 45.100 0.080 0.000 1.207 289 G HN 0.565 nan 8.290 nan 0.000 0.505 290 N N 0.342 119.059 118.700 0.029 0.000 2.288 290 N HA 0.276 5.018 4.740 0.004 0.000 0.237 290 N C 1.495 176.926 175.510 -0.131 0.000 1.311 290 N CA 0.880 53.897 53.050 -0.055 0.000 0.909 290 N CB 0.413 38.858 38.487 -0.071 0.000 1.167 290 N HN 1.003 nan 8.380 nan 0.000 0.476 291 Q N -0.499 119.221 119.800 -0.134 0.000 2.188 291 Q HA -0.397 3.946 4.340 0.004 0.000 0.217 291 Q C 0.608 176.465 176.000 -0.239 0.000 1.018 291 Q CA 2.635 58.346 55.803 -0.153 0.000 0.910 291 Q CB -0.372 28.292 28.738 -0.124 0.000 0.979 291 Q HN 0.728 nan 8.270 nan 0.000 0.413 292 D N -0.915 119.258 120.400 -0.378 0.000 2.117 292 D HA -0.153 4.489 4.640 0.004 0.000 0.197 292 D C 0.542 176.482 176.300 -0.601 0.000 0.987 292 D CA 1.361 55.014 54.000 -0.578 0.000 0.829 292 D CB -0.186 40.061 40.800 -0.921 0.000 0.961 292 D HN 0.528 nan 8.370 nan 0.000 0.460 293 Y N -0.185 119.999 120.300 -0.193 0.000 2.756 293 Y HA 0.258 4.810 4.550 0.003 0.000 0.300 293 Y C 0.557 176.021 175.900 -0.727 0.000 1.113 293 Y CA -0.638 57.236 58.100 -0.377 0.000 1.291 293 Y CB 0.273 38.759 38.460 0.043 0.000 1.175 293 Y HN -0.312 nan 8.280 nan 0.000 0.534 294 K N 1.388 121.500 120.400 -0.480 0.000 2.263 294 K HA 0.331 4.653 4.320 0.004 0.000 0.272 294 K C -1.656 174.755 176.600 -0.315 0.000 1.033 294 K CA -0.481 55.601 56.287 -0.342 0.000 0.884 294 K CB 0.550 32.963 32.500 -0.146 0.000 1.107 294 K HN 0.201 nan 8.250 nan 0.000 0.460 295 Y N 3.356 123.811 120.300 0.257 0.000 2.331 295 Y HA 0.409 4.961 4.550 0.003 0.000 0.338 295 Y C 0.326 176.455 175.900 0.383 0.000 0.992 295 Y CA -0.995 57.282 58.100 0.295 0.000 1.121 295 Y CB 1.470 40.103 38.460 0.289 0.000 1.184 295 Y HN 0.379 nan 8.280 nan 0.000 0.469 296 R N 0.580 121.329 120.500 0.414 0.000 2.875 296 R HA 0.402 4.744 4.340 0.004 0.000 0.251 296 R C 1.106 177.620 176.300 0.357 0.000 1.123 296 R CA -0.717 55.586 56.100 0.337 0.000 1.064 296 R CB 1.257 31.667 30.300 0.183 0.000 1.205 296 R HN 0.622 nan 8.270 nan 0.000 0.503 297 V N -1.364 118.732 119.914 0.303 0.000 2.469 297 V HA -0.240 3.882 4.120 0.004 0.000 0.251 297 V C 1.867 178.074 176.094 0.187 0.000 1.064 297 V CA 2.146 64.604 62.300 0.262 0.000 1.066 297 V CB -0.879 31.067 31.823 0.205 0.000 0.667 297 V HN 0.871 nan 8.190 nan 0.000 0.461 298 S N -0.136 115.658 115.700 0.157 0.000 2.447 298 S HA -0.196 4.276 4.470 0.004 0.000 0.233 298 S C 1.580 176.255 174.600 0.124 0.000 1.006 298 S CA 1.318 59.589 58.200 0.119 0.000 0.957 298 S CB -0.626 62.630 63.200 0.093 0.000 0.773 298 S HN 0.669 nan 8.310 nan 0.000 0.507 299 D N 1.507 122.004 120.400 0.162 0.000 2.194 299 D HA 0.036 4.678 4.640 0.004 0.000 0.204 299 D C 2.073 178.453 176.300 0.132 0.000 0.964 299 D CA 0.790 54.887 54.000 0.163 0.000 0.846 299 D CB -0.219 40.728 40.800 0.245 0.000 0.962 299 D HN 0.357 nan 8.370 nan 0.000 0.490 300 V N 1.570 121.567 119.914 0.139 0.000 2.427 300 V HA -0.204 3.918 4.120 0.004 0.000 0.248 300 V C 2.791 178.966 176.094 0.136 0.000 1.051 300 V CA 2.090 64.461 62.300 0.118 0.000 1.048 300 V CB -1.024 30.863 31.823 0.107 0.000 0.666 300 V HN 0.342 nan 8.190 nan 0.000 0.456 301 T N -1.646 112.979 114.554 0.117 0.000 2.867 301 T HA -0.204 4.148 4.350 0.004 0.000 0.268 301 T C 1.723 176.459 174.700 0.059 0.000 1.057 301 T CA 1.234 63.387 62.100 0.089 0.000 1.136 301 T CB -0.363 68.551 68.868 0.077 0.000 0.874 301 T HN 0.430 nan 8.240 nan 0.000 0.466 302 K N 1.130 121.569 120.400 0.064 0.000 2.504 302 K HA 0.311 4.633 4.320 0.004 0.000 0.195 302 K C 1.913 178.533 176.600 0.032 0.000 1.036 302 K CA 0.615 56.930 56.287 0.046 0.000 0.984 302 K CB -0.044 32.491 32.500 0.058 0.000 0.788 302 K HN 0.491 nan 8.250 nan 0.000 0.488 303 A N 0.100 122.944 122.820 0.040 0.000 2.387 303 A HA 0.318 4.641 4.320 0.004 0.000 0.234 303 A C 1.099 178.635 177.584 -0.079 0.000 1.253 303 A CA 0.431 52.475 52.037 0.012 0.000 0.894 303 A CB 0.107 19.143 19.000 0.059 0.000 0.963 303 A HN 0.308 nan 8.150 nan 0.000 0.508 304 G N -0.826 107.924 108.800 -0.083 0.000 2.141 304 G HA2 -0.182 3.780 3.960 0.004 0.000 0.231 304 G HA3 -0.182 3.780 3.960 0.004 0.000 0.231 304 G C 0.015 174.755 174.900 -0.268 0.000 0.984 304 G CA 0.163 45.157 45.100 -0.177 0.000 0.660 304 G HN 0.625 nan 8.290 nan 0.000 0.525 305 H N 0.440 119.490 119.070 -0.033 0.000 2.508 305 H HA 0.737 5.295 4.556 0.004 0.000 0.344 305 H C 0.685 176.010 175.328 -0.005 0.000 1.192 305 H CA 0.479 56.509 56.048 -0.029 0.000 1.290 305 H CB 1.845 31.596 29.762 -0.018 0.000 1.571 305 H HN 0.519 nan 8.280 nan 0.000 0.555 306 S N 0.334 116.123 115.700 0.148 0.000 2.751 306 S HA 0.174 4.646 4.470 0.004 0.000 0.310 306 S C 0.944 175.593 174.600 0.081 0.000 1.128 306 S CA -0.835 57.416 58.200 0.085 0.000 0.931 306 S CB 1.424 64.655 63.200 0.052 0.000 1.177 306 S HN 0.415 nan 8.310 nan 0.000 0.530 307 L N 1.115 122.376 121.223 0.063 0.000 2.127 307 L HA 0.015 4.357 4.340 0.004 0.000 0.211 307 L C 2.282 179.182 176.870 0.051 0.000 1.089 307 L CA 1.926 56.801 54.840 0.059 0.000 0.757 307 L CB -1.048 41.041 42.059 0.050 0.000 0.899 307 L HN 0.888 nan 8.230 nan 0.000 0.434 308 E N -1.118 119.109 120.200 0.044 0.000 2.265 308 E HA -0.227 4.125 4.350 0.004 0.000 0.196 308 E C 1.886 178.505 176.600 0.030 0.000 0.996 308 E CA 1.200 57.621 56.400 0.035 0.000 0.832 308 E CB -0.083 29.635 29.700 0.029 0.000 0.756 308 E HN 0.458 nan 8.360 nan 0.000 0.491 309 L N -0.153 121.090 121.223 0.034 0.000 2.286 309 L HA 0.098 4.440 4.340 0.004 0.000 0.203 309 L C 1.826 178.709 176.870 0.021 0.000 1.068 309 L CA 0.984 55.829 54.840 0.009 0.000 0.811 309 L CB 0.035 42.081 42.059 -0.022 0.000 0.989 309 L HN 0.006 nan 8.230 nan 0.000 0.467 310 I N 0.067 120.667 120.570 0.051 0.000 2.179 310 I HA -0.285 3.888 4.170 0.004 0.000 0.242 310 I C 2.490 178.666 176.117 0.098 0.000 1.088 310 I CA 1.734 63.089 61.300 0.092 0.000 1.357 310 I CB -0.282 37.785 38.000 0.112 0.000 1.051 310 I HN 0.446 nan 8.210 nan 0.000 0.409 311 E N 1.490 121.735 120.200 0.075 0.000 2.023 311 E HA -0.219 4.133 4.350 0.004 0.000 0.196 311 E C -0.607 176.031 176.600 0.064 0.000 1.003 311 E CA 1.810 58.250 56.400 0.067 0.000 0.809 311 E CB -0.785 28.947 29.700 0.053 0.000 0.755 311 E HN 0.288 nan 8.360 nan 0.000 0.449 312 P HA -0.145 nan 4.420 nan 0.000 0.220 312 P C 1.674 179.023 177.300 0.082 0.000 1.148 312 P CA 0.784 63.918 63.100 0.057 0.000 0.803 312 P CB -0.070 31.649 31.700 0.032 0.000 0.782 313 L N -0.207 121.061 121.223 0.075 0.000 2.017 313 L HA -0.110 4.232 4.340 0.004 0.000 0.208 313 L C 2.325 179.280 176.870 0.142 0.000 1.073 313 L CA 1.836 56.744 54.840 0.114 0.000 0.745 313 L CB -1.295 40.837 42.059 0.121 0.000 0.894 313 L HN -0.197 nan 8.230 nan 0.000 0.432 314 I N -0.087 120.543 120.570 0.099 0.000 2.226 314 I HA -0.286 3.886 4.170 0.004 0.000 0.245 314 I C 2.498 178.588 176.117 -0.045 0.000 1.100 314 I CA 1.366 62.661 61.300 -0.009 0.000 1.374 314 I CB -1.183 36.861 38.000 0.073 0.000 1.057 314 I HN 0.441 nan 8.210 nan 0.000 0.413 315 K N 0.648 121.065 120.400 0.029 0.000 2.063 315 K HA -0.250 4.072 4.320 0.004 0.000 0.208 315 K C 2.353 178.961 176.600 0.013 0.000 1.048 315 K CA 1.541 57.842 56.287 0.023 0.000 0.928 315 K CB -0.334 32.194 32.500 0.047 0.000 0.713 315 K HN 0.138 nan 8.250 nan 0.000 0.442 316 F N 1.933 121.832 119.950 -0.085 0.000 2.102 316 F HA -0.240 4.289 4.527 0.003 0.000 0.298 316 F C 2.320 178.027 175.800 -0.155 0.000 1.105 316 F CA 1.471 59.417 58.000 -0.090 0.000 1.239 316 F CB -0.130 38.832 39.000 -0.062 0.000 0.991 316 F HN 0.097 nan 8.300 nan 0.000 0.474 317 Q N 0.313 119.975 119.800 -0.230 0.000 2.096 317 Q HA -0.149 4.193 4.340 0.004 0.000 0.204 317 Q C 2.567 178.264 176.000 -0.506 0.000 0.982 317 Q CA 1.842 57.286 55.803 -0.599 0.000 0.850 317 Q CB -1.087 26.800 28.738 -1.419 0.000 0.901 317 Q HN 0.425 nan 8.270 nan 0.000 0.422 318 V N 0.488 120.206 119.914 -0.326 0.000 2.307 318 V HA -0.179 3.943 4.120 0.004 0.000 0.245 318 V C 2.369 178.387 176.094 -0.127 0.000 1.045 318 V CA 1.918 64.155 62.300 -0.106 0.000 1.024 318 V CB -1.291 30.523 31.823 -0.015 0.000 0.651 318 V HN 0.449 nan 8.190 nan 0.000 0.449 319 G N -0.096 108.599 108.800 -0.175 0.000 2.446 319 G HA2 -0.282 3.680 3.960 0.004 0.000 0.217 319 G HA3 -0.282 3.680 3.960 0.004 0.000 0.217 319 G C 1.585 176.352 174.900 -0.222 0.000 1.168 319 G CA 1.288 46.285 45.100 -0.172 0.000 0.771 319 G HN 0.423 nan 8.290 nan 0.000 0.551 320 L N 0.520 121.513 121.223 -0.383 0.000 2.056 320 L HA 0.122 4.464 4.340 0.004 0.000 0.207 320 L C 2.621 179.393 176.870 -0.163 0.000 1.078 320 L CA 2.149 56.781 54.840 -0.347 0.000 0.749 320 L CB -0.536 41.182 42.059 -0.568 0.000 0.901 320 L HN 0.156 nan 8.230 nan 0.000 0.433 321 K N 0.160 120.482 120.400 -0.129 0.000 2.057 321 K HA -0.158 4.164 4.320 0.004 0.000 0.207 321 K C 1.963 178.554 176.600 -0.014 0.000 1.049 321 K CA 1.629 57.897 56.287 -0.031 0.000 0.931 321 K CB -0.144 32.379 32.500 0.037 0.000 0.714 321 K HN 0.298 nan 8.250 nan 0.000 0.440 322 K N 0.167 120.550 120.400 -0.029 0.000 2.439 322 K HA 0.015 4.338 4.320 0.004 0.000 0.197 322 K C 1.621 178.222 176.600 0.001 0.000 1.041 322 K CA 0.524 56.806 56.287 -0.008 0.000 0.970 322 K CB 0.020 32.512 32.500 -0.014 0.000 0.773 322 K HN 0.178 nan 8.250 nan 0.000 0.479 323 L N 0.827 122.043 121.223 -0.013 0.000 2.376 323 L HA -0.066 4.276 4.340 0.004 0.000 0.219 323 L C -0.074 176.840 176.870 0.073 0.000 1.133 323 L CA 0.223 55.068 54.840 0.008 0.000 0.816 323 L CB -0.505 41.541 42.059 -0.022 0.000 0.933 323 L HN 0.310 nan 8.230 nan 0.000 0.449 324 N N 1.172 119.917 118.700 0.074 0.000 2.705 324 N HA -0.181 4.562 4.740 0.004 0.000 0.255 324 N C -0.248 175.386 175.510 0.207 0.000 1.008 324 N CA 0.644 53.765 53.050 0.118 0.000 0.742 324 N CB -1.507 37.059 38.487 0.130 0.000 0.906 324 N HN 0.302 nan 8.380 nan 0.000 0.541 325 L N 0.952 122.273 121.223 0.163 0.000 2.485 325 L HA 0.055 4.397 4.340 0.004 0.000 0.275 325 L C 1.533 178.571 176.870 0.280 0.000 1.207 325 L CA 0.117 55.090 54.840 0.222 0.000 0.855 325 L CB 0.247 42.394 42.059 0.145 0.000 1.114 325 L HN 0.217 nan 8.230 nan 0.000 0.485 326 H N 1.782 120.937 119.070 0.142 0.000 2.771 326 H HA -0.057 4.501 4.556 0.004 0.000 0.364 326 H C 0.673 176.023 175.328 0.036 0.000 1.133 326 H CA -0.294 55.803 56.048 0.083 0.000 1.423 326 H CB 1.293 31.150 29.762 0.158 0.000 1.425 326 H HN 0.673 nan 8.280 nan 0.000 0.606 327 E N 2.010 122.282 120.200 0.121 0.000 2.118 327 E HA -0.226 4.126 4.350 0.004 0.000 0.195 327 E C 1.239 177.853 176.600 0.024 0.000 0.992 327 E CA 1.287 57.727 56.400 0.066 0.000 0.804 327 E CB 0.202 29.950 29.700 0.079 0.000 0.741 327 E HN 0.611 nan 8.360 nan 0.000 0.458 328 E N 0.687 120.865 120.200 -0.036 0.000 2.097 328 E HA -0.228 4.125 4.350 0.004 0.000 0.196 328 E C 1.891 178.343 176.600 -0.247 0.000 1.000 328 E CA 1.788 58.049 56.400 -0.231 0.000 0.804 328 E CB -0.066 29.280 29.700 -0.591 0.000 0.740 328 E HN 0.372 nan 8.360 nan 0.000 0.454 329 E N -0.964 119.141 120.200 -0.159 0.000 2.107 329 E HA -0.178 4.175 4.350 0.004 0.000 0.191 329 E C 1.947 178.548 176.600 0.002 0.000 0.982 329 E CA 1.002 57.368 56.400 -0.057 0.000 0.809 329 E CB -0.116 29.616 29.700 0.053 0.000 0.756 329 E HN 0.342 nan 8.360 nan 0.000 0.459 330 H N 0.609 119.631 119.070 -0.079 0.000 2.321 330 H HA -0.121 4.437 4.556 0.004 0.000 0.300 330 H C 2.071 177.297 175.328 -0.170 0.000 1.087 330 H CA 2.090 58.066 56.048 -0.120 0.000 1.319 330 H CB -0.119 29.553 29.762 -0.150 0.000 1.379 330 H HN 0.109 nan 8.280 nan 0.000 0.501 331 V N -1.188 118.614 119.914 -0.186 0.000 2.453 331 V HA -0.124 3.998 4.120 0.004 0.000 0.247 331 V C 2.453 178.529 176.094 -0.030 0.000 1.048 331 V CA 1.651 63.843 62.300 -0.179 0.000 1.049 331 V CB -0.956 30.834 31.823 -0.056 0.000 0.672 331 V HN 0.362 nan 8.190 nan 0.000 0.457 332 L N -0.683 120.511 121.223 -0.048 0.000 2.046 332 L HA -0.113 4.229 4.340 0.004 0.000 0.208 332 L C 2.590 179.454 176.870 -0.009 0.000 1.077 332 L CA 1.774 56.605 54.840 -0.015 0.000 0.747 332 L CB -0.562 41.481 42.059 -0.028 0.000 0.896 332 L HN 0.370 nan 8.230 nan 0.000 0.432 333 L N -0.642 120.550 121.223 -0.052 0.000 2.046 333 L HA -0.225 4.117 4.340 0.004 0.000 0.208 333 L C 2.442 179.271 176.870 -0.068 0.000 1.077 333 L CA 1.788 56.596 54.840 -0.054 0.000 0.747 333 L CB -0.329 41.688 42.059 -0.069 0.000 0.896 333 L HN 0.184 nan 8.230 nan 0.000 0.432 334 M N -1.467 118.047 119.600 -0.143 0.000 2.117 334 M HA -0.190 4.293 4.480 0.004 0.000 0.262 334 M C 2.274 178.619 176.300 0.074 0.000 1.065 334 M CA 1.726 56.958 55.300 -0.114 0.000 1.114 334 M CB -0.567 31.830 32.600 -0.340 0.000 1.361 334 M HN 0.420 nan 8.290 nan 0.000 0.408 335 A N 0.673 123.586 122.820 0.156 0.000 1.877 335 A HA -0.139 4.183 4.320 0.004 0.000 0.216 335 A C 2.040 179.661 177.584 0.061 0.000 1.186 335 A CA 1.482 53.595 52.037 0.126 0.000 0.620 335 A CB -0.876 18.160 19.000 0.060 0.000 0.822 335 A HN 0.449 nan 8.150 nan 0.000 0.443 336 I N -0.869 119.729 120.570 0.047 0.000 2.226 336 I HA -0.293 3.879 4.170 0.004 0.000 0.245 336 I C 2.690 178.828 176.117 0.036 0.000 1.100 336 I CA 1.165 62.491 61.300 0.043 0.000 1.374 336 I CB -0.429 37.598 38.000 0.045 0.000 1.057 336 I HN 0.574 nan 8.210 nan 0.000 0.413 337 C N 1.345 120.659 119.300 0.023 0.000 2.413 337 C HA -0.188 4.274 4.460 0.004 0.000 0.276 337 C C 2.740 177.746 174.990 0.028 0.000 1.236 337 C CA 1.082 60.109 59.018 0.014 0.000 1.735 337 C CB -0.861 26.877 27.740 -0.004 0.000 2.031 337 C HN 0.416 nan 8.230 nan 0.000 0.474 338 I N 0.805 121.400 120.570 0.042 0.000 2.202 338 I HA -0.082 4.090 4.170 0.004 0.000 0.242 338 I C 1.040 177.217 176.117 0.101 0.000 1.091 338 I CA 1.132 62.466 61.300 0.057 0.000 1.368 338 I CB -0.313 37.702 38.000 0.025 0.000 1.058 338 I HN 0.093 nan 8.210 nan 0.000 0.410 339 V N 1.636 121.611 119.914 0.103 0.000 2.096 339 V HA 0.108 4.230 4.120 0.004 0.000 0.259 339 V C 0.247 176.384 176.094 0.073 0.000 1.420 339 V CA -0.083 62.290 62.300 0.122 0.000 1.336 339 V CB -0.455 31.446 31.823 0.131 0.000 1.394 339 V HN 0.229 nan 8.190 nan 0.000 0.494 340 S N 4.849 120.585 115.700 0.060 0.000 2.456 340 S HA 0.501 4.974 4.470 0.004 0.000 0.316 340 S C -1.178 173.439 174.600 0.029 0.000 1.089 340 S CA -1.515 56.708 58.200 0.038 0.000 1.101 340 S CB 1.906 65.123 63.200 0.028 0.000 0.995 340 S HN 0.429 nan 8.310 nan 0.000 0.468 341 P HA 0.027 nan 4.420 nan 0.000 0.229 341 P C -0.067 177.238 177.300 0.009 0.000 1.160 341 P CA 0.615 63.723 63.100 0.013 0.000 0.777 341 P CB -0.188 31.518 31.700 0.011 0.000 0.814 342 D N 0.269 120.675 120.400 0.010 0.000 3.110 342 D HA 0.108 4.750 4.640 0.004 0.000 0.254 342 D C 0.048 176.352 176.300 0.007 0.000 1.283 342 D CA -0.380 53.625 54.000 0.007 0.000 0.944 342 D CB -0.002 40.802 40.800 0.006 0.000 1.066 342 D HN -0.055 nan 8.370 nan 0.000 0.496 343 R N 1.428 121.933 120.500 0.007 0.000 2.637 343 R HA 0.448 4.790 4.340 0.004 0.000 0.291 343 R C -2.661 173.641 176.300 0.003 0.000 0.963 343 R CA -2.095 54.009 56.100 0.007 0.000 0.901 343 R CB 1.353 31.659 30.300 0.011 0.000 1.160 343 R HN 0.157 nan 8.270 nan 0.000 0.457 344 P HA 0.048 nan 4.420 nan 0.000 0.267 344 P C 0.607 177.906 177.300 -0.002 0.000 1.205 344 P CA 0.520 63.620 63.100 0.001 0.000 0.765 344 P CB 0.620 32.322 31.700 0.003 0.000 0.828 345 G N 1.675 110.473 108.800 -0.004 0.000 2.176 345 G HA2 -0.219 3.744 3.960 0.004 0.000 0.232 345 G HA3 -0.219 3.744 3.960 0.004 0.000 0.232 345 G C 0.092 174.985 174.900 -0.012 0.000 0.986 345 G CA 0.032 45.127 45.100 -0.008 0.000 0.643 345 G HN 0.717 nan 8.290 nan 0.000 0.522 346 V N -1.091 118.816 119.914 -0.011 0.000 2.740 346 V HA 0.596 4.718 4.120 0.004 0.000 0.303 346 V C 1.249 177.332 176.094 -0.019 0.000 1.054 346 V CA 1.093 63.383 62.300 -0.017 0.000 1.106 346 V CB 1.601 33.416 31.823 -0.013 0.000 0.957 346 V HN 0.421 nan 8.190 nan 0.000 0.486 347 Q N 1.318 121.102 119.800 -0.026 0.000 2.274 347 Q HA 0.061 4.403 4.340 0.004 0.000 0.198 347 Q C 0.655 176.640 176.000 -0.025 0.000 0.955 347 Q CA 0.599 56.387 55.803 -0.025 0.000 0.859 347 Q CB 0.321 29.041 28.738 -0.029 0.000 0.956 347 Q HN 0.962 nan 8.270 nan 0.000 0.516 348 D N 0.172 120.552 120.400 -0.032 0.000 2.639 348 D HA 0.238 4.881 4.640 0.004 0.000 0.233 348 D C 0.340 176.624 176.300 -0.026 0.000 1.161 348 D CA 0.010 53.992 54.000 -0.030 0.000 1.003 348 D CB 0.868 41.645 40.800 -0.039 0.000 1.034 348 D HN 0.360 nan 8.370 nan 0.000 0.514 349 A N 2.283 125.092 122.820 -0.018 0.000 1.940 349 A HA -0.121 4.202 4.320 0.004 0.000 0.219 349 A C 2.172 179.751 177.584 -0.008 0.000 1.176 349 A CA 1.792 53.822 52.037 -0.011 0.000 0.631 349 A CB -0.302 18.694 19.000 -0.006 0.000 0.814 349 A HN 0.505 nan 8.150 nan 0.000 0.446 350 A N -0.649 122.165 122.820 -0.010 0.000 1.902 350 A HA -0.020 4.303 4.320 0.004 0.000 0.217 350 A C 2.126 179.705 177.584 -0.009 0.000 1.181 350 A CA 1.733 53.766 52.037 -0.008 0.000 0.623 350 A CB -0.570 18.425 19.000 -0.009 0.000 0.818 350 A HN 0.640 nan 8.150 nan 0.000 0.443 351 L N 0.074 121.287 121.223 -0.017 0.000 2.027 351 L HA -0.070 4.272 4.340 0.004 0.000 0.206 351 L C 2.236 179.096 176.870 -0.017 0.000 1.074 351 L CA 1.646 56.474 54.840 -0.021 0.000 0.745 351 L CB -0.507 41.532 42.059 -0.034 0.000 0.898 351 L HN 0.443 nan 8.230 nan 0.000 0.433 352 I N -0.429 120.130 120.570 -0.018 0.000 2.163 352 I HA -0.335 3.837 4.170 0.004 0.000 0.243 352 I C 2.520 178.644 176.117 0.011 0.000 1.085 352 I CA 1.811 63.108 61.300 -0.005 0.000 1.347 352 I CB -0.456 37.541 38.000 -0.005 0.000 1.044 352 I HN 0.417 nan 8.210 nan 0.000 0.408 353 E N 1.147 121.352 120.200 0.008 0.000 2.118 353 E HA -0.253 4.099 4.350 0.004 0.000 0.195 353 E C 2.263 178.871 176.600 0.015 0.000 0.992 353 E CA 1.342 57.751 56.400 0.014 0.000 0.804 353 E CB -0.038 29.668 29.700 0.010 0.000 0.741 353 E HN 0.502 nan 8.360 nan 0.000 0.458 354 A N 0.803 123.627 122.820 0.008 0.000 1.902 354 A HA -0.161 4.162 4.320 0.004 0.000 0.217 354 A C 2.135 179.726 177.584 0.011 0.000 1.181 354 A CA 1.372 53.413 52.037 0.007 0.000 0.623 354 A CB -0.580 18.420 19.000 -0.000 0.000 0.818 354 A HN 0.324 nan 8.150 nan 0.000 0.443 355 I N -0.807 119.771 120.570 0.014 0.000 2.226 355 I HA -0.293 3.880 4.170 0.004 0.000 0.245 355 I C 2.799 178.935 176.117 0.032 0.000 1.100 355 I CA 1.743 63.056 61.300 0.023 0.000 1.374 355 I CB -0.370 37.649 38.000 0.031 0.000 1.057 355 I HN 0.487 nan 8.210 nan 0.000 0.413 356 Q N 0.798 120.620 119.800 0.036 0.000 2.084 356 Q HA -0.247 4.095 4.340 0.004 0.000 0.202 356 Q C 1.721 177.746 176.000 0.043 0.000 0.978 356 Q CA 1.833 57.662 55.803 0.044 0.000 0.844 356 Q CB 0.055 28.820 28.738 0.045 0.000 0.898 356 Q HN 0.438 nan 8.270 nan 0.000 0.426 357 D N -0.070 120.351 120.400 0.034 0.000 2.123 357 D HA -0.182 4.460 4.640 0.004 0.000 0.196 357 D C 1.833 178.145 176.300 0.021 0.000 0.992 357 D CA 1.020 55.037 54.000 0.029 0.000 0.833 357 D CB -0.221 40.590 40.800 0.020 0.000 0.954 357 D HN 0.230 nan 8.370 nan 0.000 0.455 358 R N 0.240 120.751 120.500 0.018 0.000 2.091 358 R HA -0.088 4.255 4.340 0.004 0.000 0.238 358 R C 2.334 178.644 176.300 0.016 0.000 1.136 358 R CA 0.901 57.009 56.100 0.013 0.000 0.959 358 R CB -0.204 30.103 30.300 0.011 0.000 0.856 358 R HN 0.184 nan 8.270 nan 0.000 0.437 359 L N -0.430 120.808 121.223 0.025 0.000 2.072 359 L HA -0.099 4.243 4.340 0.004 0.000 0.205 359 L C 2.659 179.557 176.870 0.045 0.000 1.079 359 L CA 1.284 56.142 54.840 0.030 0.000 0.752 359 L CB -0.521 41.559 42.059 0.033 0.000 0.906 359 L HN 0.247 nan 8.230 nan 0.000 0.436 360 S N 0.311 116.048 115.700 0.061 0.000 2.368 360 S HA -0.177 4.295 4.470 0.004 0.000 0.225 360 S C 1.887 176.482 174.600 -0.007 0.000 1.030 360 S CA 1.637 59.892 58.200 0.092 0.000 0.999 360 S CB -0.230 63.045 63.200 0.125 0.000 0.844 360 S HN 0.422 nan 8.310 nan 0.000 0.459 361 N N 0.946 119.633 118.700 -0.021 0.000 2.166 361 N HA -0.053 4.689 4.740 0.004 0.000 0.186 361 N C 1.796 177.287 175.510 -0.032 0.000 1.019 361 N CA 1.766 54.784 53.050 -0.053 0.000 0.856 361 N CB -1.263 37.206 38.487 -0.030 0.000 0.993 361 N HN 0.459 nan 8.380 nan 0.000 0.426 362 T N 1.747 116.303 114.554 0.004 0.000 2.684 362 T HA -0.120 4.233 4.350 0.004 0.000 0.267 362 T C 1.959 176.694 174.700 0.060 0.000 1.036 362 T CA 0.742 62.861 62.100 0.032 0.000 1.148 362 T CB -0.382 68.504 68.868 0.029 0.000 0.863 362 T HN 0.093 nan 8.240 nan 0.000 0.436 363 L N 1.156 122.408 121.223 0.048 0.000 2.017 363 L HA -0.075 4.267 4.340 0.004 0.000 0.208 363 L C 2.482 179.384 176.870 0.054 0.000 1.073 363 L CA 1.751 56.643 54.840 0.087 0.000 0.745 363 L CB -0.830 41.312 42.059 0.140 0.000 0.894 363 L HN 0.255 nan 8.230 nan 0.000 0.432 364 Q N -1.228 118.492 119.800 -0.134 0.000 2.061 364 Q HA -0.198 4.144 4.340 0.004 0.000 0.204 364 Q C 1.988 177.927 176.000 -0.101 0.000 0.984 364 Q CA 2.299 57.935 55.803 -0.278 0.000 0.846 364 Q CB -0.403 28.033 28.738 -0.504 0.000 0.902 364 Q HN 0.559 nan 8.270 nan 0.000 0.421 365 T N 0.304 114.830 114.554 -0.046 0.000 2.746 365 T HA -0.196 4.156 4.350 0.004 0.000 0.267 365 T C 1.487 176.207 174.700 0.033 0.000 1.039 365 T CA 1.314 63.409 62.100 -0.009 0.000 1.142 365 T CB -0.498 68.373 68.868 0.005 0.000 0.866 365 T HN 0.352 nan 8.240 nan 0.000 0.444 366 Y N 1.675 121.966 120.300 -0.015 0.000 2.128 366 Y HA -0.162 4.390 4.550 0.004 0.000 0.284 366 Y C 2.058 177.969 175.900 0.017 0.000 1.154 366 Y CA 1.153 59.261 58.100 0.014 0.000 1.149 366 Y CB -0.486 37.992 38.460 0.030 0.000 0.976 366 Y HN 0.156 nan 8.280 nan 0.000 0.505 367 I N 0.052 120.706 120.570 0.140 0.000 2.208 367 I HA -0.338 3.834 4.170 0.004 0.000 0.245 367 I C 2.364 178.461 176.117 -0.034 0.000 1.097 367 I CA 1.668 63.004 61.300 0.059 0.000 1.363 367 I CB -0.396 37.636 38.000 0.054 0.000 1.051 367 I HN 0.184 nan 8.210 nan 0.000 0.413 368 R N 0.019 120.492 120.500 -0.045 0.000 2.189 368 R HA -0.082 4.260 4.340 0.004 0.000 0.218 368 R C 2.091 178.356 176.300 -0.058 0.000 1.074 368 R CA 1.448 57.521 56.100 -0.046 0.000 0.991 368 R CB -0.183 30.089 30.300 -0.047 0.000 0.883 368 R HN 0.598 nan 8.270 nan 0.000 0.457 369 C N -2.184 117.056 119.300 -0.101 0.000 3.403 369 C HA 0.419 4.881 4.460 0.004 0.000 0.317 369 C C 1.660 176.552 174.990 -0.164 0.000 1.346 369 C CA -0.651 58.303 59.018 -0.105 0.000 1.743 369 C CB 0.452 28.144 27.740 -0.080 0.000 2.308 369 C HN 0.166 nan 8.230 nan 0.000 0.675 370 R N -0.284 120.032 120.500 -0.307 0.000 2.453 370 R HA 0.216 4.558 4.340 0.004 0.000 0.233 370 R C -0.375 175.792 176.300 -0.222 0.000 0.895 370 R CA 0.072 55.937 56.100 -0.392 0.000 1.028 370 R CB -0.324 29.422 30.300 -0.922 0.000 1.255 370 R HN 0.662 nan 8.270 nan 0.000 0.571 371 H N 2.751 121.668 119.070 -0.255 0.000 2.594 371 H HA 0.268 4.827 4.556 0.004 0.000 0.304 371 H C -2.242 173.069 175.328 -0.029 0.000 1.068 371 H CA -1.771 54.194 56.048 -0.138 0.000 1.308 371 H CB 1.293 30.924 29.762 -0.218 0.000 1.409 371 H HN -0.145 nan 8.280 nan 0.000 0.460 372 P HA 0.110 nan 4.420 nan 0.000 0.274 372 P C -2.644 174.772 177.300 0.193 0.000 1.231 372 P CA -1.420 61.754 63.100 0.123 0.000 0.790 372 P CB 0.476 32.216 31.700 0.066 0.000 0.951 373 P HA 0.195 nan 4.420 nan 0.000 0.274 373 P C -1.845 175.509 177.300 0.090 0.000 1.246 373 P CA -1.214 61.948 63.100 0.103 0.000 0.795 373 P CB -0.287 31.450 31.700 0.061 0.000 1.006 374 P HA 0.120 nan 4.420 nan 0.000 0.261 374 P C 1.445 178.805 177.300 0.100 0.000 1.268 374 P CA 0.355 63.495 63.100 0.065 0.000 0.833 374 P CB -0.270 31.439 31.700 0.015 0.000 1.231 375 G N 1.473 110.357 108.800 0.140 0.000 2.498 375 G HA2 -0.202 3.760 3.960 0.004 0.000 0.219 375 G HA3 -0.202 3.760 3.960 0.004 0.000 0.219 375 G C 1.523 176.395 174.900 -0.046 0.000 1.119 375 G CA 0.987 46.173 45.100 0.142 0.000 0.766 375 G HN 0.469 nan 8.290 nan 0.000 0.552 376 S N -0.752 114.926 115.700 -0.037 0.000 2.527 376 S HA 0.023 4.495 4.470 0.004 0.000 0.222 376 S C 1.021 175.578 174.600 -0.071 0.000 0.985 376 S CA -0.425 57.644 58.200 -0.219 0.000 0.921 376 S CB -0.413 62.766 63.200 -0.034 0.000 0.772 376 S HN 0.508 nan 8.310 nan 0.000 0.529 377 H N 2.735 121.765 119.070 -0.067 0.000 3.091 377 H HA 0.096 4.654 4.556 0.004 0.000 0.289 377 H C 0.438 175.743 175.328 -0.037 0.000 0.995 377 H CA 0.726 56.753 56.048 -0.036 0.000 1.461 377 H CB -0.093 29.660 29.762 -0.016 0.000 1.510 377 H HN 0.398 nan 8.280 nan 0.000 0.546 378 L N 4.680 125.656 121.223 -0.412 0.000 3.976 378 L HA -0.334 4.008 4.340 0.004 0.000 0.418 378 L C 1.656 178.445 176.870 -0.134 0.000 1.177 378 L CA -0.002 54.663 54.840 -0.290 0.000 0.968 378 L CB -1.279 40.553 42.059 -0.378 0.000 1.933 378 L HN 0.529 nan 8.230 nan 0.000 0.976 379 L N -0.155 121.004 121.223 -0.108 0.000 2.046 379 L HA -0.196 4.146 4.340 0.004 0.000 0.208 379 L C 2.240 179.091 176.870 -0.032 0.000 1.077 379 L CA 2.359 57.140 54.840 -0.098 0.000 0.747 379 L CB -0.511 41.426 42.059 -0.202 0.000 0.896 379 L HN 0.417 nan 8.230 nan 0.000 0.432 380 Y N 0.326 120.566 120.300 -0.099 0.000 2.165 380 Y HA -0.259 4.293 4.550 0.004 0.000 0.286 380 Y C 2.382 178.251 175.900 -0.052 0.000 1.155 380 Y CA 1.887 59.950 58.100 -0.061 0.000 1.164 380 Y CB -0.666 37.766 38.460 -0.047 0.000 0.978 380 Y HN 0.264 nan 8.280 nan 0.000 0.513 381 A N 0.253 123.017 122.820 -0.093 0.000 1.933 381 A HA -0.201 4.121 4.320 0.004 0.000 0.218 381 A C 2.217 179.704 177.584 -0.161 0.000 1.175 381 A CA 1.940 53.884 52.037 -0.155 0.000 0.628 381 A CB -0.549 18.412 19.000 -0.065 0.000 0.814 381 A HN 0.542 nan 8.150 nan 0.000 0.444 382 K N -0.859 119.468 120.400 -0.122 0.000 2.057 382 K HA -0.059 4.263 4.320 0.004 0.000 0.207 382 K C 2.061 178.592 176.600 -0.114 0.000 1.049 382 K CA 1.653 57.881 56.287 -0.098 0.000 0.931 382 K CB -0.288 32.166 32.500 -0.077 0.000 0.714 382 K HN 0.515 nan 8.250 nan 0.000 0.440 383 M N 0.491 120.002 119.600 -0.148 0.000 2.132 383 M HA -0.139 4.344 4.480 0.004 0.000 0.263 383 M C 2.004 178.199 176.300 -0.175 0.000 1.065 383 M CA 1.148 56.363 55.300 -0.141 0.000 1.122 383 M CB -0.244 32.281 32.600 -0.126 0.000 1.365 383 M HN 0.069 nan 8.290 nan 0.000 0.411 384 I N 0.400 120.787 120.570 -0.304 0.000 2.226 384 I HA -0.266 3.906 4.170 0.004 0.000 0.245 384 I C 2.493 178.534 176.117 -0.127 0.000 1.100 384 I CA 1.630 62.771 61.300 -0.266 0.000 1.374 384 I CB -1.352 36.423 38.000 -0.375 0.000 1.057 384 I HN 0.358 nan 8.210 nan 0.000 0.413 385 Q N 1.471 121.210 119.800 -0.103 0.000 2.124 385 Q HA -0.182 4.160 4.340 0.004 0.000 0.202 385 Q C 2.082 178.087 176.000 0.008 0.000 0.977 385 Q CA 1.650 57.427 55.803 -0.043 0.000 0.850 385 Q CB -0.085 28.629 28.738 -0.039 0.000 0.901 385 Q HN 0.223 nan 8.270 nan 0.000 0.429 386 K N 0.033 120.445 120.400 0.020 0.000 2.147 386 K HA -0.077 4.246 4.320 0.004 0.000 0.205 386 K C 2.060 178.766 176.600 0.176 0.000 1.049 386 K CA 0.964 57.339 56.287 0.147 0.000 0.936 386 K CB -0.345 32.208 32.500 0.089 0.000 0.722 386 K HN 0.341 nan 8.250 nan 0.000 0.446 387 L N 0.332 121.589 121.223 0.057 0.000 2.083 387 L HA -0.157 4.186 4.340 0.004 0.000 0.209 387 L C 2.535 179.407 176.870 0.003 0.000 1.083 387 L CA 1.143 55.996 54.840 0.022 0.000 0.752 387 L CB -0.594 41.455 42.059 -0.016 0.000 0.899 387 L HN 0.097 nan 8.230 nan 0.000 0.433 388 A N -0.106 122.715 122.820 0.002 0.000 1.898 388 A HA -0.213 4.110 4.320 0.004 0.000 0.216 388 A C 1.890 179.472 177.584 -0.002 0.000 1.181 388 A CA 1.800 53.834 52.037 -0.005 0.000 0.620 388 A CB -0.464 18.532 19.000 -0.006 0.000 0.819 388 A HN 0.338 nan 8.150 nan 0.000 0.442 389 D N 0.209 120.628 120.400 0.030 0.000 2.123 389 D HA -0.141 4.501 4.640 0.004 0.000 0.196 389 D C 1.860 178.102 176.300 -0.096 0.000 0.992 389 D CA 1.052 55.069 54.000 0.028 0.000 0.833 389 D CB -0.381 40.530 40.800 0.185 0.000 0.954 389 D HN 0.459 nan 8.370 nan 0.000 0.455 390 L N 0.497 121.634 121.223 -0.144 0.000 2.131 390 L HA -0.128 4.214 4.340 0.004 0.000 0.210 390 L C 2.512 179.289 176.870 -0.154 0.000 1.092 390 L CA 0.787 55.470 54.840 -0.262 0.000 0.759 390 L CB -0.147 41.781 42.059 -0.217 0.000 0.903 390 L HN -0.062 nan 8.230 nan 0.000 0.435 391 R N -0.360 120.090 120.500 -0.084 0.000 2.081 391 R HA -0.092 4.250 4.340 0.004 0.000 0.235 391 R C 2.393 178.664 176.300 -0.049 0.000 1.131 391 R CA 1.475 57.543 56.100 -0.053 0.000 0.960 391 R CB -1.012 29.271 30.300 -0.029 0.000 0.856 391 R HN 0.309 nan 8.270 nan 0.000 0.436 392 S N 1.416 117.085 115.700 -0.052 0.000 2.368 392 S HA -0.021 4.451 4.470 0.004 0.000 0.224 392 S C 2.153 176.721 174.600 -0.054 0.000 1.029 392 S CA 0.842 59.019 58.200 -0.039 0.000 0.988 392 S CB -0.184 63.000 63.200 -0.027 0.000 0.838 392 S HN 0.179 nan 8.310 nan 0.000 0.462 393 L N 1.878 123.040 121.223 -0.102 0.000 2.093 393 L HA -0.117 4.225 4.340 0.004 0.000 0.208 393 L C 2.544 179.361 176.870 -0.088 0.000 1.085 393 L CA 0.875 55.641 54.840 -0.124 0.000 0.755 393 L CB -0.612 41.302 42.059 -0.243 0.000 0.904 393 L HN 0.291 nan 8.230 nan 0.000 0.435 394 N N 0.622 119.270 118.700 -0.087 0.000 2.043 394 N HA -0.230 4.512 4.740 0.004 0.000 0.193 394 N C 1.735 177.256 175.510 0.018 0.000 1.037 394 N CA 1.785 54.814 53.050 -0.035 0.000 0.851 394 N CB 0.020 38.487 38.487 -0.033 0.000 1.027 394 N HN 0.386 nan 8.380 nan 0.000 0.422 395 E N -0.130 120.071 120.200 0.002 0.000 2.077 395 E HA -0.201 4.151 4.350 0.004 0.000 0.193 395 E C 1.716 178.324 176.600 0.012 0.000 0.989 395 E CA 1.090 57.496 56.400 0.011 0.000 0.800 395 E CB -0.085 29.617 29.700 0.003 0.000 0.746 395 E HN 0.373 nan 8.360 nan 0.000 0.452 396 E N 0.443 120.646 120.200 0.006 0.000 2.072 396 E HA -0.205 4.147 4.350 0.004 0.000 0.191 396 E C 1.925 178.532 176.600 0.013 0.000 0.985 396 E CA 1.162 57.566 56.400 0.007 0.000 0.801 396 E CB -0.205 29.496 29.700 0.001 0.000 0.750 396 E HN 0.341 nan 8.360 nan 0.000 0.452 397 H N -0.446 118.574 119.070 -0.084 0.000 2.352 397 H HA -0.092 4.466 4.556 0.003 0.000 0.299 397 H C 2.032 177.333 175.328 -0.045 0.000 1.097 397 H CA 1.772 57.750 56.048 -0.116 0.000 1.311 397 H CB -0.152 29.461 29.762 -0.248 0.000 1.377 397 H HN 0.263 nan 8.280 nan 0.000 0.504 398 S N 0.060 115.728 115.700 -0.054 0.000 2.356 398 S HA -0.127 4.345 4.470 0.004 0.000 0.223 398 S C 2.146 176.719 174.600 -0.045 0.000 1.032 398 S CA 1.493 59.667 58.200 -0.044 0.000 1.005 398 S CB -0.071 63.154 63.200 0.043 0.000 0.867 398 S HN 0.470 nan 8.310 nan 0.000 0.449 399 K N 0.393 120.773 120.400 -0.034 0.000 2.032 399 K HA -0.111 4.211 4.320 0.004 0.000 0.209 399 K C 2.590 179.144 176.600 -0.075 0.000 1.048 399 K CA 1.739 58.005 56.287 -0.035 0.000 0.927 399 K CB -0.216 32.276 32.500 -0.012 0.000 0.712 399 K HN 0.517 nan 8.250 nan 0.000 0.441 400 Q N -0.648 119.107 119.800 -0.075 0.000 2.123 400 Q HA -0.164 4.179 4.340 0.004 0.000 0.199 400 Q C 1.928 177.791 176.000 -0.229 0.000 0.966 400 Q CA 1.200 56.944 55.803 -0.098 0.000 0.845 400 Q CB -0.118 28.663 28.738 0.071 0.000 0.907 400 Q HN 0.379 nan 8.270 nan 0.000 0.439 401 Y N 1.579 121.652 120.300 -0.377 0.000 2.181 401 Y HA -0.252 4.300 4.550 0.003 0.000 0.288 401 Y C 2.458 178.146 175.900 -0.354 0.000 1.146 401 Y CA 1.674 59.524 58.100 -0.417 0.000 1.164 401 Y CB -0.010 38.145 38.460 -0.509 0.000 0.982 401 Y HN -0.084 nan 8.280 nan 0.000 0.515 402 R N -0.037 120.334 120.500 -0.216 0.000 2.083 402 R HA -0.224 4.118 4.340 0.004 0.000 0.237 402 R C 2.443 178.225 176.300 -0.863 0.000 1.137 402 R CA 2.203 58.064 56.100 -0.399 0.000 0.951 402 R CB -0.924 29.242 30.300 -0.224 0.000 0.851 402 R HN 0.666 nan 8.270 nan 0.000 0.434 403 C N -0.441 118.480 119.300 -0.631 0.000 2.467 403 C HA 0.095 4.558 4.460 0.004 0.000 0.279 403 C C 2.430 177.140 174.990 -0.466 0.000 1.347 403 C CA -0.188 58.472 59.018 -0.597 0.000 1.748 403 C CB -1.184 26.461 27.740 -0.158 0.000 1.977 403 C HN 0.551 nan 8.230 nan 0.000 0.501 404 L N 2.720 123.661 121.223 -0.472 0.000 2.079 404 L HA -0.061 4.282 4.340 0.004 0.000 0.210 404 L C 2.471 179.081 176.870 -0.432 0.000 1.081 404 L CA 2.287 56.869 54.840 -0.429 0.000 0.752 404 L CB -0.983 40.758 42.059 -0.531 0.000 0.896 404 L HN 0.360 nan 8.230 nan 0.000 0.433 405 S N -0.770 114.558 115.700 -0.620 0.000 2.507 405 S HA -0.032 4.441 4.470 0.004 0.000 0.235 405 S C 1.612 176.083 174.600 -0.216 0.000 0.988 405 S CA 0.966 58.873 58.200 -0.488 0.000 0.944 405 S CB -0.588 62.269 63.200 -0.571 0.000 0.762 405 S HN 0.545 nan 8.310 nan 0.000 0.526 406 F N 0.983 120.842 119.950 -0.152 0.000 2.502 406 F HA 0.069 4.598 4.527 0.004 0.000 0.298 406 F C 1.403 177.151 175.800 -0.088 0.000 1.111 406 F CA -0.272 57.669 58.000 -0.099 0.000 1.445 406 F CB 0.020 38.971 39.000 -0.082 0.000 1.081 406 F HN 0.124 nan 8.300 nan 0.000 0.558 407 Q N 2.328 122.158 119.800 0.050 0.000 2.286 407 Q HA 0.150 4.492 4.340 0.004 0.000 0.267 407 Q C -2.423 173.578 176.000 0.002 0.000 1.028 407 Q CA -2.119 53.690 55.803 0.009 0.000 0.901 407 Q CB 0.554 29.267 28.738 -0.042 0.000 1.183 407 Q HN -0.107 nan 8.270 nan 0.000 0.392 408 P HA -0.090 nan 4.420 nan 0.000 0.264 408 P C -0.667 176.629 177.300 -0.006 0.000 1.183 408 P CA 0.601 63.703 63.100 0.003 0.000 0.763 408 P CB 0.546 32.247 31.700 0.001 0.000 0.807 409 E N -0.596 119.601 120.200 -0.005 0.000 3.927 409 E HA -0.246 4.106 4.350 0.004 0.000 0.330 409 E C 1.152 177.743 176.600 -0.015 0.000 0.751 409 E CA 1.137 57.533 56.400 -0.007 0.000 1.254 409 E CB -2.346 27.351 29.700 -0.004 0.000 1.643 409 E HN 0.757 nan 8.360 nan 0.000 0.430 410 C N -0.042 119.241 119.300 -0.030 0.000 2.435 410 C HA -0.054 4.408 4.460 0.004 0.000 0.279 410 C C 2.938 177.906 174.990 -0.037 0.000 1.321 410 C CA 0.995 59.982 59.018 -0.052 0.000 1.752 410 C CB -1.232 26.447 27.740 -0.102 0.000 1.959 410 C HN 0.577 nan 8.230 nan 0.000 0.500 411 S N 2.016 117.703 115.700 -0.022 0.000 2.383 411 S HA -0.213 4.259 4.470 0.004 0.000 0.229 411 S C 1.615 176.220 174.600 0.008 0.000 1.030 411 S CA 2.105 60.305 58.200 0.000 0.000 1.002 411 S CB -0.711 62.495 63.200 0.009 0.000 0.829 411 S HN 0.558 nan 8.310 nan 0.000 0.467 412 M N 1.458 121.060 119.600 0.004 0.000 2.374 412 M HA 0.160 4.642 4.480 0.004 0.000 0.264 412 M C 1.954 178.260 176.300 0.009 0.000 1.067 412 M CA 1.255 56.560 55.300 0.008 0.000 1.103 412 M CB -0.475 32.129 32.600 0.008 0.000 1.402 412 M HN 0.259 nan 8.290 nan 0.000 0.444 413 K N -0.417 119.984 120.400 0.003 0.000 2.426 413 K HA 0.192 4.515 4.320 0.004 0.000 0.193 413 K C 0.474 177.077 176.600 0.006 0.000 1.028 413 K CA 0.259 56.548 56.287 0.003 0.000 1.047 413 K CB 0.150 32.646 32.500 -0.007 0.000 0.821 413 K HN 0.284 nan 8.250 nan 0.000 0.513 414 L N -0.319 120.914 121.223 0.016 0.000 2.902 414 L HA 0.335 4.677 4.340 0.004 0.000 0.229 414 L C 0.657 177.541 176.870 0.022 0.000 1.324 414 L CA -0.844 54.018 54.840 0.038 0.000 1.230 414 L CB 0.848 42.960 42.059 0.089 0.000 2.134 414 L HN -0.020 nan 8.230 nan 0.000 0.567 415 T N -4.814 109.759 114.554 0.031 0.000 2.896 415 T HA 0.392 4.745 4.350 0.004 0.000 0.297 415 T C -2.443 172.266 174.700 0.015 0.000 1.108 415 T CA -1.748 60.357 62.100 0.009 0.000 1.004 415 T CB 1.887 70.744 68.868 -0.020 0.000 1.159 415 T HN 0.135 nan 8.240 nan 0.000 0.499 416 P HA -0.081 nan 4.420 nan 0.000 0.216 416 P C 1.643 178.930 177.300 -0.022 0.000 1.153 416 P CA 0.454 63.553 63.100 -0.001 0.000 0.858 416 P CB 0.021 31.718 31.700 -0.005 0.000 0.789 417 L N -0.661 120.538 121.223 -0.040 0.000 2.027 417 L HA -0.117 4.226 4.340 0.004 0.000 0.206 417 L C 2.212 179.007 176.870 -0.124 0.000 1.074 417 L CA 1.813 56.604 54.840 -0.081 0.000 0.745 417 L CB -1.206 40.803 42.059 -0.083 0.000 0.898 417 L HN -0.196 nan 8.230 nan 0.000 0.433 418 V N -0.290 119.583 119.914 -0.069 0.000 2.332 418 V HA -0.317 3.805 4.120 0.004 0.000 0.248 418 V C 2.615 178.714 176.094 0.008 0.000 1.055 418 V CA 2.033 64.318 62.300 -0.025 0.000 1.038 418 V CB -0.557 31.350 31.823 0.140 0.000 0.651 418 V HN 0.442 nan 8.190 nan 0.000 0.450 419 L N -0.301 120.964 121.223 0.069 0.000 2.042 419 L HA -0.222 4.120 4.340 0.004 0.000 0.210 419 L C 2.646 179.529 176.870 0.021 0.000 1.076 419 L CA 2.009 56.918 54.840 0.115 0.000 0.749 419 L CB -0.521 41.592 42.059 0.090 0.000 0.893 419 L HN 0.431 nan 8.230 nan 0.000 0.432 420 E N -0.020 120.147 120.200 -0.056 0.000 2.046 420 E HA -0.172 4.180 4.350 0.004 0.000 0.190 420 E C 2.241 178.736 176.600 -0.175 0.000 0.982 420 E CA 1.440 57.788 56.400 -0.088 0.000 0.800 420 E CB 0.153 29.802 29.700 -0.085 0.000 0.756 420 E HN 0.267 nan 8.360 nan 0.000 0.449 421 V N 0.328 120.041 119.914 -0.336 0.000 2.343 421 V HA -0.223 3.899 4.120 0.004 0.000 0.247 421 V C 1.873 177.608 176.094 -0.599 0.000 1.051 421 V CA 1.746 63.710 62.300 -0.559 0.000 1.036 421 V CB -0.482 30.819 31.823 -0.871 0.000 0.654 421 V HN 0.276 nan 8.190 nan 0.000 0.451 422 F N -0.262 119.512 119.950 -0.294 0.000 2.721 422 F HA 0.437 4.966 4.527 0.003 0.000 0.301 422 F C 1.512 177.105 175.800 -0.344 0.000 1.096 422 F CA 0.173 57.854 58.000 -0.532 0.000 1.308 422 F CB -0.016 38.225 39.000 -1.265 0.000 1.086 422 F HN 0.200 nan 8.300 nan 0.000 0.587 423 G N 0.000 108.815 108.800 0.025 0.000 5.446 423 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 423 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 423 G CA 0.000 45.196 45.100 0.159 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925