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 3ocb_1_A DATA FIRST_RESID 144 DATA SEQUENCE RVTMNEFEYL KLLGKGTFGK VILVKEKATG RYYAMKILKK EVIVAKDEVA DATA SEQUENCE HTLTENRVLQ NSRHPFLTAL KYSFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFSEDRARFY GAEIVSALDY LHSEKNVVYR DLKLENLMLD KDGHIKITDF DATA SEQUENCE GLCKEGIKDG ATMKXFCGTP EYLAPEVLED NDYGRAVDWW GLGVVMYEMM DATA SEQUENCE CGRLPFYNQD HEKLFELILM EEIRFPRTLG PEAKSLLSGL LKKDPKQRLG DATA SEQUENCE GGSEDAKEIM QHRFFAGIVW QHVYEKKLSP PFKPQVTSET DTRYFDEEFT DATA SEQUENCE AQMXXXXXXX XXXXXXXXXX XXRPHFPQFD YSASS 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 144 R HA 0.000 nan 4.340 nan 0.000 0.208 144 R C 0.000 176.200 176.300 -0.167 0.000 0.893 144 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 144 R CB 0.000 30.300 30.300 0.000 0.000 0.687 145 V N -0.635 119.093 119.914 -0.310 0.000 3.158 145 V HA 0.864 4.979 4.120 -0.009 0.000 0.311 145 V C 0.125 175.788 176.094 -0.719 0.000 1.181 145 V CA -0.432 61.579 62.300 -0.481 0.000 1.054 145 V CB 2.005 33.431 31.823 -0.662 0.000 1.085 145 V HN 0.864 nan 8.190 nan 0.000 0.446 146 T N -2.153 111.984 114.554 -0.696 0.000 2.762 146 T HA 0.494 4.839 4.350 -0.009 0.000 0.272 146 T C 0.774 175.146 174.700 -0.547 0.000 0.982 146 T CA -0.084 61.560 62.100 -0.759 0.000 1.013 146 T CB 1.424 70.113 68.868 -0.298 0.000 1.309 146 T HN 0.743 nan 8.240 nan 0.000 0.572 147 M N 0.938 120.462 119.600 -0.126 0.000 2.202 147 M HA 0.011 4.486 4.480 -0.009 0.000 0.262 147 M C 1.695 178.179 176.300 0.306 0.000 1.063 147 M CA 1.801 57.281 55.300 0.300 0.000 1.097 147 M CB -1.097 31.669 32.600 0.277 0.000 1.382 147 M HN 0.681 nan 8.290 nan 0.000 0.413 148 N N -0.159 118.593 118.700 0.087 0.000 2.309 148 N HA -0.114 4.621 4.740 -0.009 0.000 0.182 148 N C 0.819 176.299 175.510 -0.051 0.000 1.018 148 N CA 0.936 54.017 53.050 0.052 0.000 0.876 148 N CB -0.054 38.425 38.487 -0.013 0.000 0.972 148 N HN 0.343 nan 8.380 nan 0.000 0.434 149 E N -0.761 119.280 120.200 -0.265 0.000 2.505 149 E HA 0.054 4.399 4.350 -0.009 0.000 0.197 149 E C -0.811 175.265 176.600 -0.872 0.000 1.111 149 E CA 0.397 56.439 56.400 -0.598 0.000 0.887 149 E CB -0.114 29.080 29.700 -0.843 0.000 0.913 149 E HN 0.271 nan 8.360 nan 0.000 0.517 150 F N -0.438 119.486 119.950 -0.043 0.000 2.588 150 F HA 0.378 4.897 4.527 -0.014 0.000 0.310 150 F C 0.414 176.129 175.800 -0.143 0.000 1.082 150 F CA -1.167 56.750 58.000 -0.138 0.000 0.929 150 F CB 1.633 40.471 39.000 -0.270 0.000 1.254 150 F HN -0.290 nan 8.300 nan 0.000 0.455 151 E N 0.811 121.017 120.200 0.009 0.000 2.242 151 E HA 0.339 4.683 4.350 -0.009 0.000 0.275 151 E C -1.665 174.854 176.600 -0.135 0.000 1.002 151 E CA -0.764 55.660 56.400 0.040 0.000 0.841 151 E CB 1.395 31.125 29.700 0.051 0.000 1.109 151 E HN 0.464 nan 8.360 nan 0.000 0.394 152 Y N 2.392 122.750 120.300 0.097 0.000 2.575 152 Y HA 0.187 4.757 4.550 0.034 0.000 0.326 152 Y C 0.549 176.477 175.900 0.045 0.000 0.979 152 Y CA -0.274 57.868 58.100 0.070 0.000 1.286 152 Y CB 0.368 38.866 38.460 0.064 0.000 1.093 152 Y HN 0.402 nan 8.280 nan 0.000 0.501 153 L N 1.200 122.485 121.223 0.103 0.000 2.187 153 L HA 0.222 4.557 4.340 -0.009 0.000 0.197 153 L C 0.487 177.380 176.870 0.039 0.000 1.090 153 L CA 0.620 55.500 54.840 0.066 0.000 0.781 153 L CB 0.049 42.134 42.059 0.042 0.000 0.956 153 L HN 0.159 nan 8.230 nan 0.000 0.463 154 K N 0.919 121.314 120.400 -0.008 0.000 2.422 154 K HA 0.437 4.751 4.320 -0.009 0.000 0.251 154 K C -1.393 175.190 176.600 -0.029 0.000 0.933 154 K CA -0.750 55.523 56.287 -0.024 0.000 0.798 154 K CB 3.052 35.507 32.500 -0.075 0.000 1.238 154 K HN -0.145 nan 8.250 nan 0.000 0.428 155 L N 3.483 124.717 121.223 0.019 0.000 2.367 155 L HA 0.179 4.514 4.340 -0.009 0.000 0.275 155 L C 0.646 177.516 176.870 -0.001 0.000 1.129 155 L CA 0.494 55.352 54.840 0.030 0.000 0.839 155 L CB 0.274 42.395 42.059 0.103 0.000 1.133 155 L HN 0.690 nan 8.230 nan 0.000 0.453 156 L N 3.958 125.134 121.223 -0.079 0.000 2.537 156 L HA 0.503 4.838 4.340 -0.009 0.000 0.224 156 L C 0.732 177.564 176.870 -0.064 0.000 1.065 156 L CA 0.301 55.065 54.840 -0.127 0.000 0.860 156 L CB 0.193 42.081 42.059 -0.284 0.000 1.086 156 L HN 0.785 nan 8.230 nan 0.000 0.482 157 G N 0.337 108.920 108.800 -0.362 0.000 2.658 157 G HA2 0.283 4.238 3.960 -0.009 0.000 0.301 157 G HA3 0.283 4.238 3.960 -0.009 0.000 0.301 157 G C -1.578 172.879 174.900 -0.739 0.000 1.481 157 G CA -0.630 43.871 45.100 -0.997 0.000 0.931 157 G HN -0.228 nan 8.290 nan 0.000 0.573 158 K N 0.078 119.891 120.400 -0.977 0.000 2.118 158 K HA 0.794 5.109 4.320 -0.009 0.000 0.254 158 K C 0.260 176.780 176.600 -0.134 0.000 0.961 158 K CA -0.472 55.655 56.287 -0.268 0.000 0.876 158 K CB 2.370 34.882 32.500 0.021 0.000 1.077 158 K HN 0.721 nan 8.250 nan 0.000 0.440 159 G N -0.497 108.271 108.800 -0.053 0.000 2.866 159 G HA2 0.183 4.138 3.960 -0.009 0.000 0.289 159 G HA3 0.183 4.138 3.960 -0.009 0.000 0.289 159 G C 0.371 175.140 174.900 -0.219 0.000 1.396 159 G CA -0.445 44.610 45.100 -0.075 0.000 0.848 159 G HN 0.452 nan 8.290 nan 0.000 0.515 160 T N 0.361 114.559 114.554 -0.593 0.000 2.821 160 T HA -0.040 4.305 4.350 -0.009 0.000 0.267 160 T C 1.758 176.157 174.700 -0.501 0.000 1.046 160 T CA 1.688 63.393 62.100 -0.658 0.000 1.139 160 T CB -0.309 67.985 68.868 -0.956 0.000 0.871 160 T HN 0.351 nan 8.240 nan 0.000 0.454 161 F N 1.063 121.031 119.950 0.029 0.000 2.743 161 F HA 0.517 5.039 4.527 -0.010 0.000 0.297 161 F C 1.614 177.425 175.800 0.018 0.000 1.131 161 F CA -0.118 57.900 58.000 0.029 0.000 1.426 161 F CB -0.147 38.877 39.000 0.041 0.000 1.116 161 F HN 0.377 nan 8.300 nan 0.000 0.583 162 G N 0.536 109.418 108.800 0.137 0.000 2.441 162 G HA2 0.299 4.254 3.960 -0.009 0.000 0.222 162 G HA3 0.299 4.254 3.960 -0.009 0.000 0.222 162 G C -1.694 173.240 174.900 0.056 0.000 1.254 162 G CA -0.737 44.415 45.100 0.086 0.000 0.959 162 G HN 0.162 nan 8.290 nan 0.000 0.474 163 K N -1.307 119.120 120.400 0.046 0.000 2.509 163 K HA 0.795 5.110 4.320 -0.009 0.000 0.266 163 K C -1.675 174.939 176.600 0.024 0.000 0.987 163 K CA -0.916 55.375 56.287 0.008 0.000 0.868 163 K CB 2.560 35.060 32.500 -0.001 0.000 1.421 163 K HN 0.622 nan 8.250 nan 0.000 0.444 164 V N 2.566 122.474 119.914 -0.010 0.000 2.378 164 V HA 0.430 4.545 4.120 -0.009 0.000 0.288 164 V C -0.488 175.603 176.094 -0.004 0.000 1.016 164 V CA -0.693 61.618 62.300 0.017 0.000 0.840 164 V CB 1.131 32.976 31.823 0.037 0.000 0.994 164 V HN 0.633 nan 8.190 nan 0.000 0.431 165 I N 4.963 125.546 120.570 0.021 0.000 2.530 165 I HA 0.380 4.545 4.170 -0.009 0.000 0.297 165 I C -0.490 175.593 176.117 -0.056 0.000 1.011 165 I CA -1.008 60.298 61.300 0.010 0.000 1.107 165 I CB 2.105 40.180 38.000 0.126 0.000 1.285 165 I HN 0.428 nan 8.210 nan 0.000 0.436 166 L N 8.547 129.684 121.223 -0.142 0.000 2.456 166 L HA 0.296 4.631 4.340 -0.009 0.000 0.277 166 L C -0.214 176.560 176.870 -0.159 0.000 1.124 166 L CA 0.215 54.894 54.840 -0.268 0.000 0.880 166 L CB 0.464 42.248 42.059 -0.457 0.000 1.192 166 L HN 0.398 nan 8.230 nan 0.000 0.463 167 V N 2.627 122.464 119.914 -0.129 0.000 2.769 167 V HA 0.631 4.746 4.120 -0.009 0.000 0.312 167 V C -0.353 175.751 176.094 0.017 0.000 1.058 167 V CA -1.046 61.189 62.300 -0.108 0.000 0.952 167 V CB 1.631 33.291 31.823 -0.271 0.000 1.019 167 V HN 0.815 nan 8.190 nan 0.000 0.445 168 K N 2.040 122.436 120.400 -0.007 0.000 2.235 168 K HA 0.376 4.691 4.320 -0.009 0.000 0.266 168 K C -0.340 176.279 176.600 0.032 0.000 0.980 168 K CA -0.415 55.781 56.287 -0.152 0.000 0.849 168 K CB 1.491 33.872 32.500 -0.199 0.000 1.098 168 K HN 0.998 nan 8.250 nan 0.000 0.445 169 E N 4.476 124.710 120.200 0.058 0.000 2.003 169 E HA 0.007 4.352 4.350 -0.009 0.000 0.279 169 E C 0.212 176.753 176.600 -0.098 0.000 1.132 169 E CA 0.015 56.475 56.400 0.100 0.000 0.888 169 E CB 0.601 30.490 29.700 0.316 0.000 1.056 169 E HN 0.527 nan 8.360 nan 0.000 0.399 170 K N 2.804 123.105 120.400 -0.166 0.000 2.071 170 K HA -0.305 4.010 4.320 -0.009 0.000 0.217 170 K C 1.801 178.327 176.600 -0.123 0.000 1.054 170 K CA 2.114 58.315 56.287 -0.142 0.000 0.937 170 K CB -0.182 32.224 32.500 -0.157 0.000 0.719 170 K HN 0.592 nan 8.250 nan 0.000 0.454 171 A N 0.279 123.013 122.820 -0.144 0.000 2.019 171 A HA -0.141 4.174 4.320 -0.009 0.000 0.219 171 A C 2.055 179.608 177.584 -0.052 0.000 1.164 171 A CA 2.154 54.133 52.037 -0.096 0.000 0.644 171 A CB -0.469 18.466 19.000 -0.107 0.000 0.805 171 A HN 0.568 nan 8.150 nan 0.000 0.449 172 T N -6.657 107.875 114.554 -0.038 0.000 2.958 172 T HA 0.427 4.772 4.350 -0.009 0.000 0.256 172 T C 1.446 176.108 174.700 -0.064 0.000 0.983 172 T CA 1.052 63.143 62.100 -0.014 0.000 0.924 172 T CB 0.282 69.186 68.868 0.060 0.000 1.136 172 T HN 1.669 nan 8.240 nan 0.000 0.506 173 G N 2.368 111.093 108.800 -0.125 0.000 2.189 173 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.267 173 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.267 173 G C 0.148 174.809 174.900 -0.398 0.000 0.975 173 G CA 0.082 45.044 45.100 -0.230 0.000 0.644 173 G HN 0.701 nan 8.290 nan 0.000 0.537 174 R N -0.434 119.876 120.500 -0.318 0.000 2.390 174 R HA 0.464 4.799 4.340 -0.009 0.000 0.291 174 R C -0.460 175.425 176.300 -0.692 0.000 1.070 174 R CA -0.419 55.420 56.100 -0.435 0.000 1.014 174 R CB 0.573 30.664 30.300 -0.349 0.000 1.007 174 R HN 0.285 nan 8.270 nan 0.000 0.466 175 Y N 2.136 122.182 120.300 -0.423 0.000 2.304 175 Y HA 0.244 4.787 4.550 -0.012 0.000 0.328 175 Y C -0.069 175.543 175.900 -0.481 0.000 1.123 175 Y CA 0.082 57.976 58.100 -0.343 0.000 1.218 175 Y CB 0.756 39.107 38.460 -0.183 0.000 1.207 175 Y HN 0.437 nan 8.280 nan 0.000 0.495 176 Y N 0.169 120.553 120.300 0.139 0.000 2.609 176 Y HA 0.714 5.257 4.550 -0.011 0.000 0.342 176 Y C -0.481 175.435 175.900 0.027 0.000 1.058 176 Y CA -1.753 56.421 58.100 0.123 0.000 1.055 176 Y CB 1.780 40.299 38.460 0.097 0.000 1.292 176 Y HN 0.553 nan 8.280 nan 0.000 0.476 177 A N 2.572 125.568 122.820 0.293 0.000 2.276 177 A HA 0.660 4.974 4.320 -0.009 0.000 0.316 177 A C -0.903 176.742 177.584 0.102 0.000 1.229 177 A CA -0.567 51.572 52.037 0.170 0.000 0.851 177 A CB 0.514 19.682 19.000 0.279 0.000 1.165 177 A HN 0.775 nan 8.150 nan 0.000 0.513 178 M N 3.138 122.753 119.600 0.026 0.000 2.114 178 M HA 0.332 4.807 4.480 -0.009 0.000 0.332 178 M C -0.403 175.929 176.300 0.054 0.000 1.014 178 M CA -0.438 54.863 55.300 0.001 0.000 0.956 178 M CB 0.993 33.528 32.600 -0.107 0.000 1.551 178 M HN 0.717 nan 8.290 nan 0.000 0.427 179 K N 5.516 125.979 120.400 0.104 0.000 2.276 179 K HA 0.471 4.786 4.320 -0.009 0.000 0.285 179 K C -1.358 175.307 176.600 0.107 0.000 1.062 179 K CA -0.208 56.159 56.287 0.133 0.000 0.918 179 K CB 0.553 33.168 32.500 0.191 0.000 1.055 179 K HN 0.680 nan 8.250 nan 0.000 0.477 180 I N 6.721 127.334 120.570 0.071 0.000 2.405 180 I HA 0.221 4.386 4.170 -0.009 0.000 0.280 180 I C -0.753 175.380 176.117 0.027 0.000 1.027 180 I CA -0.608 60.704 61.300 0.020 0.000 1.161 180 I CB 0.944 38.960 38.000 0.027 0.000 1.300 180 I HN 0.359 nan 8.210 nan 0.000 0.463 181 L N 5.986 127.211 121.223 0.003 0.000 2.275 181 L HA 0.406 4.741 4.340 -0.009 0.000 0.288 181 L C 0.194 177.037 176.870 -0.046 0.000 1.046 181 L CA -0.747 54.103 54.840 0.017 0.000 0.805 181 L CB 0.878 42.950 42.059 0.023 0.000 1.193 181 L HN 0.437 nan 8.230 nan 0.000 0.426 182 K N 2.699 123.098 120.400 -0.002 0.000 2.349 182 K HA 0.088 4.403 4.320 -0.009 0.000 0.288 182 K C 0.849 177.439 176.600 -0.016 0.000 1.058 182 K CA -0.039 56.239 56.287 -0.016 0.000 0.953 182 K CB 0.832 33.338 32.500 0.011 0.000 0.997 182 K HN 0.362 nan 8.250 nan 0.000 0.477 183 K N 2.315 122.685 120.400 -0.049 0.000 2.103 183 K HA -0.238 4.077 4.320 -0.009 0.000 0.207 183 K C 1.070 177.705 176.600 0.058 0.000 1.048 183 K CA 1.844 58.116 56.287 -0.025 0.000 0.930 183 K CB 0.141 32.631 32.500 -0.018 0.000 0.716 183 K HN 0.594 nan 8.250 nan 0.000 0.444 184 E N 0.475 120.705 120.200 0.050 0.000 2.023 184 E HA -0.184 4.161 4.350 -0.009 0.000 0.196 184 E C 2.058 178.698 176.600 0.066 0.000 1.003 184 E CA 1.499 57.934 56.400 0.058 0.000 0.809 184 E CB -0.417 29.311 29.700 0.045 0.000 0.755 184 E HN -0.021 nan 8.360 nan 0.000 0.449 185 V N 1.845 121.797 119.914 0.064 0.000 2.282 185 V HA -0.291 3.824 4.120 -0.009 0.000 0.249 185 V C 2.326 178.494 176.094 0.124 0.000 1.057 185 V CA 1.510 63.860 62.300 0.083 0.000 1.032 185 V CB -0.549 31.321 31.823 0.079 0.000 0.645 185 V HN 0.278 nan 8.190 nan 0.000 0.447 186 I N -0.261 120.385 120.570 0.127 0.000 2.118 186 I HA -0.218 3.947 4.170 -0.009 0.000 0.241 186 I C 2.494 178.688 176.117 0.129 0.000 1.070 186 I CA 1.677 63.062 61.300 0.141 0.000 1.327 186 I CB -1.274 36.790 38.000 0.107 0.000 1.034 186 I HN 0.168 nan 8.210 nan 0.000 0.405 187 V N 0.992 120.980 119.914 0.123 0.000 2.358 187 V HA -0.217 3.897 4.120 -0.009 0.000 0.246 187 V C 2.732 178.862 176.094 0.060 0.000 1.047 187 V CA 1.792 64.145 62.300 0.088 0.000 1.035 187 V CB -0.852 31.018 31.823 0.078 0.000 0.658 187 V HN 0.473 nan 8.190 nan 0.000 0.452 188 A N -0.911 121.947 122.820 0.064 0.000 1.872 188 A HA -0.133 4.182 4.320 -0.009 0.000 0.214 188 A C 2.130 179.751 177.584 0.061 0.000 1.187 188 A CA 1.254 53.323 52.037 0.053 0.000 0.614 188 A CB -0.331 18.699 19.000 0.048 0.000 0.826 188 A HN 0.363 nan 8.150 nan 0.000 0.442 189 K N -0.248 120.204 120.400 0.086 0.000 2.525 189 K HA -0.037 4.278 4.320 -0.009 0.000 0.192 189 K C -0.295 176.367 176.600 0.103 0.000 1.029 189 K CA 0.540 56.892 56.287 0.109 0.000 1.029 189 K CB -0.217 32.380 32.500 0.161 0.000 0.814 189 K HN 0.514 nan 8.250 nan 0.000 0.503 190 D N 1.520 121.962 120.400 0.070 0.000 2.716 190 D HA -0.146 4.489 4.640 -0.009 0.000 0.239 190 D C -0.089 176.205 176.300 -0.010 0.000 1.125 190 D CA 0.476 54.492 54.000 0.026 0.000 0.681 190 D CB -0.425 40.383 40.800 0.013 0.000 1.070 190 D HN 0.220 nan 8.370 nan 0.000 0.432 191 E N -0.553 119.663 120.200 0.028 0.000 2.501 191 E HA 0.069 4.413 4.350 -0.009 0.000 0.200 191 E C 2.014 178.600 176.600 -0.024 0.000 1.016 191 E CA -0.060 56.333 56.400 -0.013 0.000 0.921 191 E CB 0.662 30.404 29.700 0.069 0.000 1.034 191 E HN 0.266 nan 8.360 nan 0.000 0.468 192 V N 1.331 121.252 119.914 0.012 0.000 2.233 192 V HA -0.305 3.809 4.120 -0.009 0.000 0.247 192 V C 2.525 178.656 176.094 0.061 0.000 1.050 192 V CA 2.189 64.554 62.300 0.108 0.000 1.010 192 V CB -0.840 31.029 31.823 0.077 0.000 0.637 192 V HN 0.291 nan 8.190 nan 0.000 0.444 193 A N -0.598 122.180 122.820 -0.070 0.000 1.903 193 A HA -0.327 3.987 4.320 -0.009 0.000 0.219 193 A C 1.963 179.550 177.584 0.004 0.000 1.191 193 A CA 2.604 54.599 52.037 -0.070 0.000 0.638 193 A CB -1.007 17.899 19.000 -0.157 0.000 0.823 193 A HN 0.791 nan 8.150 nan 0.000 0.451 194 H N -1.204 117.877 119.070 0.018 0.000 2.293 194 H HA -0.085 4.465 4.556 -0.010 0.000 0.300 194 H C 2.448 177.788 175.328 0.021 0.000 1.082 194 H CA 1.381 57.417 56.048 -0.020 0.000 1.308 194 H CB -0.372 29.332 29.762 -0.098 0.000 1.375 194 H HN 0.446 nan 8.280 nan 0.000 0.495 195 T N 1.356 116.017 114.554 0.179 0.000 2.649 195 T HA -0.204 4.141 4.350 -0.009 0.000 0.268 195 T C 2.080 176.998 174.700 0.363 0.000 1.036 195 T CA 1.428 63.682 62.100 0.256 0.000 1.157 195 T CB -0.339 68.678 68.868 0.249 0.000 0.861 195 T HN 0.213 nan 8.240 nan 0.000 0.445 196 L N 0.350 121.755 121.223 0.304 0.000 2.156 196 L HA -0.055 4.280 4.340 -0.009 0.000 0.208 196 L C 2.894 179.867 176.870 0.171 0.000 1.095 196 L CA 1.047 56.062 54.840 0.292 0.000 0.770 196 L CB -0.919 41.286 42.059 0.243 0.000 0.914 196 L HN 0.282 nan 8.230 nan 0.000 0.439 197 T N -0.942 113.692 114.554 0.133 0.000 2.821 197 T HA -0.220 4.125 4.350 -0.009 0.000 0.267 197 T C 1.775 176.508 174.700 0.056 0.000 1.046 197 T CA 1.294 63.444 62.100 0.083 0.000 1.139 197 T CB -0.066 68.855 68.868 0.090 0.000 0.871 197 T HN 0.349 nan 8.240 nan 0.000 0.454 198 E N 0.853 121.088 120.200 0.057 0.000 2.106 198 E HA -0.174 4.171 4.350 -0.009 0.000 0.192 198 E C 2.234 178.795 176.600 -0.066 0.000 0.984 198 E CA 0.720 57.105 56.400 -0.025 0.000 0.806 198 E CB -0.035 29.570 29.700 -0.157 0.000 0.750 198 E HN 0.234 nan 8.360 nan 0.000 0.458 199 N N 0.984 119.731 118.700 0.078 0.000 2.058 199 N HA -0.152 4.583 4.740 -0.009 0.000 0.191 199 N C 1.764 177.202 175.510 -0.121 0.000 1.037 199 N CA 1.383 54.465 53.050 0.052 0.000 0.848 199 N CB -0.086 38.402 38.487 0.002 0.000 1.021 199 N HN 0.084 nan 8.380 nan 0.000 0.422 200 R N -0.352 120.104 120.500 -0.074 0.000 2.096 200 R HA -0.034 4.301 4.340 -0.009 0.000 0.235 200 R C 2.117 178.342 176.300 -0.124 0.000 1.127 200 R CA 1.000 57.040 56.100 -0.100 0.000 0.968 200 R CB -0.284 29.993 30.300 -0.039 0.000 0.861 200 R HN 0.103 nan 8.270 nan 0.000 0.440 201 V N 1.145 120.993 119.914 -0.110 0.000 2.323 201 V HA -0.206 3.909 4.120 -0.009 0.000 0.244 201 V C 2.265 178.206 176.094 -0.256 0.000 1.041 201 V CA 1.514 63.731 62.300 -0.139 0.000 1.025 201 V CB -0.314 31.468 31.823 -0.068 0.000 0.656 201 V HN 0.283 nan 8.190 nan 0.000 0.451 202 L N -0.634 120.399 121.223 -0.317 0.000 1.994 202 L HA -0.243 4.092 4.340 -0.009 0.000 0.208 202 L C 2.732 179.443 176.870 -0.265 0.000 1.071 202 L CA 1.740 56.372 54.840 -0.346 0.000 0.745 202 L CB -0.613 41.273 42.059 -0.289 0.000 0.892 202 L HN 0.358 nan 8.230 nan 0.000 0.431 203 Q N -0.127 119.457 119.800 -0.360 0.000 2.133 203 Q HA -0.212 4.123 4.340 -0.009 0.000 0.208 203 Q C 1.203 177.081 176.000 -0.203 0.000 0.991 203 Q CA 1.491 56.995 55.803 -0.498 0.000 0.867 203 Q CB -0.154 28.133 28.738 -0.752 0.000 0.911 203 Q HN 0.527 nan 8.270 nan 0.000 0.417 204 N N 0.418 119.028 118.700 -0.150 0.000 2.276 204 N HA 0.032 4.767 4.740 -0.009 0.000 0.212 204 N C -0.624 174.887 175.510 0.002 0.000 1.127 204 N CA 0.175 53.190 53.050 -0.058 0.000 0.834 204 N CB 0.816 39.265 38.487 -0.063 0.000 1.014 204 N HN 0.099 nan 8.380 nan 0.000 0.491 205 S N 0.056 115.760 115.700 0.007 0.000 2.538 205 S HA 0.671 5.136 4.470 -0.009 0.000 0.288 205 S C -0.546 174.122 174.600 0.113 0.000 1.108 205 S CA -0.880 57.414 58.200 0.157 0.000 0.971 205 S CB 2.906 66.169 63.200 0.106 0.000 1.041 205 S HN 0.020 nan 8.310 nan 0.000 0.483 206 R N 1.115 121.715 120.500 0.167 0.000 2.539 206 R HA 0.581 4.916 4.340 -0.009 0.000 0.295 206 R C -1.902 174.242 176.300 -0.260 0.000 1.138 206 R CA -0.176 55.910 56.100 -0.023 0.000 0.936 206 R CB 0.794 31.110 30.300 0.025 0.000 1.182 206 R HN 0.979 nan 8.270 nan 0.000 0.459 207 H N 3.245 122.069 119.070 -0.409 0.000 3.038 207 H HA 0.317 4.868 4.556 -0.009 0.000 0.362 207 H C -1.922 173.092 175.328 -0.523 0.000 1.167 207 H CA -1.599 54.094 56.048 -0.591 0.000 1.197 207 H CB 2.234 31.569 29.762 -0.712 0.000 1.840 207 H HN 0.313 nan 8.280 nan 0.000 0.540 208 P HA -0.173 nan 4.420 nan 0.000 0.217 208 P C 0.186 177.063 177.300 -0.706 0.000 1.148 208 P CA 1.413 63.875 63.100 -1.064 0.000 0.834 208 P CB 0.140 30.737 31.700 -1.837 0.000 0.783 209 F N -1.471 118.502 119.950 0.038 0.000 2.668 209 F HA 0.319 4.840 4.527 -0.009 0.000 0.301 209 F C 0.886 176.738 175.800 0.088 0.000 1.106 209 F CA -0.558 57.489 58.000 0.078 0.000 1.289 209 F CB -0.419 38.633 39.000 0.087 0.000 1.006 209 F HN -0.239 nan 8.300 nan 0.000 0.535 210 L N 0.216 121.550 121.223 0.185 0.000 2.341 210 L HA 0.426 4.761 4.340 -0.009 0.000 0.278 210 L C 0.270 177.211 176.870 0.118 0.000 1.005 210 L CA -0.812 54.138 54.840 0.183 0.000 0.818 210 L CB 1.748 43.889 42.059 0.137 0.000 1.259 210 L HN -0.124 nan 8.230 nan 0.000 0.418 211 T N 2.688 117.351 114.554 0.181 0.000 2.778 211 T HA 0.162 4.507 4.350 -0.009 0.000 0.282 211 T C 0.482 175.207 174.700 0.042 0.000 0.983 211 T CA -0.216 61.965 62.100 0.136 0.000 1.193 211 T CB 0.413 69.403 68.868 0.204 0.000 0.938 211 T HN 0.641 nan 8.240 nan 0.000 0.523 212 A N 3.718 126.559 122.820 0.036 0.000 2.340 212 A HA 0.594 4.909 4.320 -0.009 0.000 0.268 212 A C -0.065 177.523 177.584 0.007 0.000 1.100 212 A CA -0.683 51.354 52.037 0.000 0.000 0.803 212 A CB 0.299 19.303 19.000 0.007 0.000 1.043 212 A HN 0.765 nan 8.150 nan 0.000 0.488 213 L N 1.848 123.066 121.223 -0.009 0.000 2.272 213 L HA 0.442 4.776 4.340 -0.009 0.000 0.289 213 L C 0.907 177.781 176.870 0.007 0.000 1.032 213 L CA -0.042 54.810 54.840 0.019 0.000 0.810 213 L CB 1.022 43.102 42.059 0.036 0.000 1.205 213 L HN 0.915 nan 8.230 nan 0.000 0.422 214 K N 3.510 123.817 120.400 -0.155 0.000 2.056 214 K HA 0.124 4.439 4.320 -0.009 0.000 0.205 214 K C -0.521 175.814 176.600 -0.441 0.000 1.035 214 K CA 0.648 56.677 56.287 -0.430 0.000 0.955 214 K CB 0.127 32.118 32.500 -0.848 0.000 0.769 214 K HN 0.564 nan 8.250 nan 0.000 0.447 215 Y N -0.487 119.830 120.300 0.029 0.000 2.509 215 Y HA 0.421 4.966 4.550 -0.008 0.000 0.341 215 Y C -0.399 175.590 175.900 0.148 0.000 1.038 215 Y CA -1.078 57.097 58.100 0.125 0.000 1.089 215 Y CB 2.146 40.753 38.460 0.245 0.000 1.241 215 Y HN -0.124 nan 8.280 nan 0.000 0.468 216 S N 3.136 119.025 115.700 0.316 0.000 2.614 216 S HA 0.815 5.279 4.470 -0.009 0.000 0.288 216 S C -1.420 173.248 174.600 0.113 0.000 1.137 216 S CA -0.558 57.625 58.200 -0.028 0.000 0.992 216 S CB -0.002 62.999 63.200 -0.330 0.000 1.026 216 S HN 0.560 nan 8.310 nan 0.000 0.486 217 F N 2.036 122.008 119.950 0.037 0.000 2.662 217 F HA 0.792 5.310 4.527 -0.016 0.000 0.312 217 F C -1.183 174.692 175.800 0.124 0.000 1.113 217 F CA -1.084 56.984 58.000 0.114 0.000 0.951 217 F CB 1.238 40.282 39.000 0.074 0.000 1.344 217 F HN 0.553 nan 8.300 nan 0.000 0.462 218 Q N 0.761 120.748 119.800 0.312 0.000 2.331 218 Q HA 0.641 4.976 4.340 -0.009 0.000 0.272 218 Q C -1.072 175.018 176.000 0.149 0.000 1.062 218 Q CA -0.824 55.005 55.803 0.044 0.000 0.806 218 Q CB 2.434 31.070 28.738 -0.170 0.000 1.312 218 Q HN 0.921 nan 8.270 nan 0.000 0.431 219 T N -2.182 112.389 114.554 0.028 0.000 2.867 219 T HA 0.189 4.534 4.350 -0.009 0.000 0.286 219 T C 1.306 175.962 174.700 -0.073 0.000 1.022 219 T CA 0.186 62.260 62.100 -0.043 0.000 0.933 219 T CB 0.202 68.921 68.868 -0.249 0.000 1.280 219 T HN 0.813 nan 8.240 nan 0.000 0.566 220 H N 0.932 120.047 119.070 0.076 0.000 2.353 220 H HA -0.066 4.481 4.556 -0.015 0.000 0.300 220 H C 1.166 176.522 175.328 0.046 0.000 1.090 220 H CA 1.908 57.998 56.048 0.069 0.000 1.327 220 H CB -0.486 29.309 29.762 0.056 0.000 1.383 220 H HN 0.778 nan 8.280 nan 0.000 0.508 221 D N -0.098 120.197 120.400 -0.175 0.000 2.449 221 D HA 0.090 4.725 4.640 -0.009 0.000 0.210 221 D C 0.755 176.983 176.300 -0.120 0.000 1.094 221 D CA -0.137 53.832 54.000 -0.052 0.000 0.846 221 D CB 0.490 41.316 40.800 0.043 0.000 1.003 221 D HN 0.061 nan 8.370 nan 0.000 0.504 222 R N 0.088 120.468 120.500 -0.201 0.000 2.888 222 R HA 0.662 4.997 4.340 -0.009 0.000 0.266 222 R C -0.726 175.378 176.300 -0.327 0.000 1.020 222 R CA -0.808 55.165 56.100 -0.211 0.000 0.963 222 R CB 1.946 32.147 30.300 -0.166 0.000 1.197 222 R HN 0.008 nan 8.270 nan 0.000 0.481 223 L N 0.476 121.469 121.223 -0.384 0.000 2.362 223 L HA 0.561 4.896 4.340 -0.009 0.000 0.275 223 L C -0.748 175.868 176.870 -0.423 0.000 0.998 223 L CA -0.790 53.718 54.840 -0.553 0.000 0.820 223 L CB 2.202 43.778 42.059 -0.804 0.000 1.270 223 L HN 0.463 nan 8.230 nan 0.000 0.415 224 C N 2.327 121.283 119.300 -0.573 0.000 2.507 224 C HA 0.633 5.088 4.460 -0.009 0.000 0.319 224 C C -0.573 174.027 174.990 -0.651 0.000 1.208 224 C CA -0.743 57.881 59.018 -0.656 0.000 1.619 224 C CB 1.165 28.146 27.740 -1.266 0.000 2.230 224 C HN 0.533 nan 8.230 nan 0.000 0.492 225 F N 2.089 121.924 119.950 -0.193 0.000 2.500 225 F HA 0.394 4.914 4.527 -0.010 0.000 0.349 225 F C 0.030 175.774 175.800 -0.094 0.000 1.127 225 F CA -0.592 57.345 58.000 -0.104 0.000 0.998 225 F CB 1.264 40.240 39.000 -0.039 0.000 1.237 225 F HN 0.226 nan 8.300 nan 0.000 0.439 226 V N 5.562 125.520 119.914 0.074 0.000 2.389 226 V HA 0.370 4.485 4.120 -0.009 0.000 0.264 226 V C 0.151 176.238 176.094 -0.012 0.000 1.049 226 V CA -0.001 62.298 62.300 -0.002 0.000 0.932 226 V CB 0.717 32.549 31.823 0.015 0.000 1.011 226 V HN 0.727 nan 8.190 nan 0.000 0.475 227 M N 2.648 122.281 119.600 0.056 0.000 2.690 227 M HA 0.481 4.956 4.480 -0.009 0.000 0.302 227 M C -0.100 176.351 176.300 0.253 0.000 1.234 227 M CA -0.726 54.635 55.300 0.103 0.000 0.853 227 M CB 2.285 34.962 32.600 0.129 0.000 1.748 227 M HN 0.440 nan 8.290 nan 0.000 0.469 228 E N 1.299 121.650 120.200 0.253 0.000 2.558 228 E HA -0.093 4.252 4.350 -0.009 0.000 0.255 228 E C -1.389 175.424 176.600 0.354 0.000 0.968 228 E CA 0.421 57.025 56.400 0.341 0.000 0.939 228 E CB 0.417 30.246 29.700 0.214 0.000 0.921 228 E HN 0.327 nan 8.360 nan 0.000 0.477 229 Y N 2.469 122.912 120.300 0.238 0.000 2.377 229 Y HA 0.275 4.822 4.550 -0.005 0.000 0.330 229 Y C -0.412 175.605 175.900 0.195 0.000 1.108 229 Y CA -1.156 57.063 58.100 0.199 0.000 1.308 229 Y CB 0.705 39.261 38.460 0.160 0.000 1.216 229 Y HN 0.424 nan 8.280 nan 0.000 0.518 230 A N 6.278 129.014 122.820 -0.140 0.000 2.511 230 A HA 0.213 4.527 4.320 -0.009 0.000 0.340 230 A C 0.483 177.832 177.584 -0.392 0.000 1.396 230 A CA -0.398 51.525 52.037 -0.190 0.000 0.887 230 A CB -0.836 18.173 19.000 0.015 0.000 1.145 230 A HN 0.984 nan 8.150 nan 0.000 0.497 231 N N 1.716 120.035 118.700 -0.635 0.000 2.461 231 N HA -0.025 4.710 4.740 -0.009 0.000 0.188 231 N C 1.139 176.671 175.510 0.037 0.000 1.134 231 N CA 0.643 53.458 53.050 -0.392 0.000 0.878 231 N CB 0.251 38.553 38.487 -0.308 0.000 0.972 231 N HN 0.514 nan 8.380 nan 0.000 0.456 232 G N 0.280 109.045 108.800 -0.060 0.000 2.813 232 G HA2 0.347 4.302 3.960 -0.009 0.000 0.209 232 G HA3 0.347 4.302 3.960 -0.009 0.000 0.209 232 G C 0.804 175.640 174.900 -0.107 0.000 1.150 232 G CA 0.188 45.248 45.100 -0.067 0.000 0.785 232 G HN 0.602 nan 8.290 nan 0.000 0.535 233 G N 0.000 108.611 108.800 -0.315 0.000 2.752 233 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.234 233 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.234 233 G C -0.364 174.411 174.900 -0.209 0.000 1.367 233 G CA -0.277 44.456 45.100 -0.611 0.000 0.879 233 G HN 0.501 nan 8.290 nan 0.000 0.563 234 E N -0.310 119.812 120.200 -0.130 0.000 2.301 234 E HA 0.421 4.766 4.350 -0.009 0.000 0.275 234 E C 1.279 178.027 176.600 0.245 0.000 1.030 234 E CA -0.865 55.584 56.400 0.081 0.000 0.852 234 E CB 1.298 31.099 29.700 0.168 0.000 1.060 234 E HN 0.359 nan 8.360 nan 0.000 0.401 235 L N 2.194 123.522 121.223 0.174 0.000 2.089 235 L HA -0.232 4.102 4.340 -0.009 0.000 0.213 235 L C 1.863 178.896 176.870 0.272 0.000 1.079 235 L CA 1.592 56.551 54.840 0.199 0.000 0.758 235 L CB -0.603 41.489 42.059 0.056 0.000 0.891 235 L HN 0.665 nan 8.230 nan 0.000 0.433 236 F N -0.900 119.114 119.950 0.107 0.000 2.161 236 F HA -0.314 4.207 4.527 -0.010 0.000 0.300 236 F C 2.315 178.160 175.800 0.076 0.000 1.089 236 F CA 1.343 59.389 58.000 0.076 0.000 1.282 236 F CB -0.556 38.490 39.000 0.077 0.000 1.010 236 F HN 0.131 nan 8.300 nan 0.000 0.485 237 F N 0.712 120.590 119.950 -0.121 0.000 2.026 237 F HA -0.280 4.242 4.527 -0.009 0.000 0.296 237 F C 2.886 178.500 175.800 -0.310 0.000 1.133 237 F CA 2.441 60.267 58.000 -0.291 0.000 1.188 237 F CB -0.900 37.931 39.000 -0.281 0.000 0.968 237 F HN 0.008 nan 8.300 nan 0.000 0.476 238 H N -0.308 118.882 119.070 0.200 0.000 2.319 238 H HA -0.177 4.374 4.556 -0.008 0.000 0.299 238 H C 2.229 177.535 175.328 -0.036 0.000 1.092 238 H CA 1.911 58.020 56.048 0.101 0.000 1.302 238 H CB -0.762 29.059 29.762 0.099 0.000 1.373 238 H HN 0.327 nan 8.280 nan 0.000 0.497 239 L N 0.918 122.151 121.223 0.018 0.000 2.141 239 L HA -0.112 4.223 4.340 -0.009 0.000 0.209 239 L C 2.426 179.117 176.870 -0.300 0.000 1.094 239 L CA 0.956 55.622 54.840 -0.290 0.000 0.763 239 L CB -0.334 41.471 42.059 -0.423 0.000 0.908 239 L HN 0.031 nan 8.230 nan 0.000 0.437 240 S N -0.507 114.961 115.700 -0.388 0.000 2.353 240 S HA -0.230 4.235 4.470 -0.009 0.000 0.222 240 S C 2.047 176.446 174.600 -0.336 0.000 1.035 240 S CA 1.483 59.419 58.200 -0.440 0.000 1.025 240 S CB -0.303 62.493 63.200 -0.672 0.000 0.902 240 S HN 0.346 nan 8.310 nan 0.000 0.440 241 R N 1.358 121.647 120.500 -0.352 0.000 2.083 241 R HA -0.004 4.331 4.340 -0.009 0.000 0.237 241 R C 2.024 178.240 176.300 -0.140 0.000 1.137 241 R CA 1.472 57.423 56.100 -0.248 0.000 0.951 241 R CB -0.296 29.863 30.300 -0.235 0.000 0.851 241 R HN 0.531 nan 8.270 nan 0.000 0.434 242 E N -0.663 119.477 120.200 -0.100 0.000 2.479 242 E HA 0.075 4.420 4.350 -0.009 0.000 0.193 242 E C 0.733 177.281 176.600 -0.086 0.000 1.049 242 E CA -0.011 56.364 56.400 -0.042 0.000 0.870 242 E CB 0.382 30.130 29.700 0.081 0.000 0.944 242 E HN 0.201 nan 8.360 nan 0.000 0.492 243 R N -0.421 119.988 120.500 -0.151 0.000 1.247 243 R HA -0.239 4.096 4.340 -0.009 0.000 0.031 243 R C -0.121 176.055 176.300 -0.207 0.000 0.958 243 R CA 1.792 57.795 56.100 -0.161 0.000 1.979 243 R CB -0.976 29.259 30.300 -0.109 0.000 0.185 243 R HN 0.180 nan 8.270 nan 0.000 0.728 244 V N 0.686 120.501 119.914 -0.166 0.000 2.925 244 V HA 0.624 4.738 4.120 -0.009 0.000 0.311 244 V C -0.927 175.138 176.094 -0.048 0.000 1.104 244 V CA -0.768 61.430 62.300 -0.169 0.000 0.954 244 V CB 1.749 33.520 31.823 -0.087 0.000 1.022 244 V HN 0.234 nan 8.190 nan 0.000 0.427 245 F N 2.339 122.290 119.950 0.002 0.000 2.408 245 F HA 0.637 5.159 4.527 -0.009 0.000 0.325 245 F C 0.901 176.704 175.800 0.005 0.000 1.082 245 F CA -0.811 57.200 58.000 0.018 0.000 1.032 245 F CB 1.593 40.641 39.000 0.079 0.000 1.259 245 F HN 0.581 nan 8.300 nan 0.000 0.503 246 S N 0.012 115.838 115.700 0.210 0.000 2.614 246 S HA 0.184 4.649 4.470 -0.009 0.000 0.265 246 S C 0.833 175.500 174.600 0.111 0.000 1.303 246 S CA -0.510 57.751 58.200 0.100 0.000 1.000 246 S CB 0.782 64.004 63.200 0.035 0.000 0.935 246 S HN 0.655 nan 8.310 nan 0.000 0.551 247 E N 0.927 121.176 120.200 0.082 0.000 2.038 247 E HA -0.199 4.146 4.350 -0.009 0.000 0.195 247 E C 1.322 177.967 176.600 0.076 0.000 1.000 247 E CA 1.669 58.146 56.400 0.128 0.000 0.803 247 E CB -0.330 29.438 29.700 0.114 0.000 0.750 247 E HN 0.693 nan 8.360 nan 0.000 0.448 248 D N 0.316 120.703 120.400 -0.021 0.000 2.133 248 D HA -0.208 4.427 4.640 -0.009 0.000 0.192 248 D C 1.951 178.215 176.300 -0.058 0.000 1.001 248 D CA 1.262 55.218 54.000 -0.074 0.000 0.844 248 D CB -0.268 40.475 40.800 -0.096 0.000 0.944 248 D HN 0.074 nan 8.370 nan 0.000 0.447 249 R N 0.445 120.903 120.500 -0.069 0.000 2.075 249 R HA -0.009 4.325 4.340 -0.009 0.000 0.232 249 R C 2.091 178.324 176.300 -0.112 0.000 1.126 249 R CA 1.455 57.439 56.100 -0.192 0.000 0.963 249 R CB -0.202 29.954 30.300 -0.240 0.000 0.858 249 R HN 0.111 nan 8.270 nan 0.000 0.435 250 A N 0.823 123.729 122.820 0.144 0.000 1.969 250 A HA -0.159 4.156 4.320 -0.009 0.000 0.218 250 A C 2.178 179.949 177.584 0.312 0.000 1.169 250 A CA 1.419 53.639 52.037 0.305 0.000 0.635 250 A CB -0.539 18.645 19.000 0.306 0.000 0.810 250 A HN 0.420 nan 8.150 nan 0.000 0.445 251 R N -1.653 119.019 120.500 0.287 0.000 2.075 251 R HA -0.129 4.205 4.340 -0.009 0.000 0.232 251 R C 1.920 178.380 176.300 0.266 0.000 1.126 251 R CA 1.680 57.974 56.100 0.324 0.000 0.963 251 R CB -0.456 29.807 30.300 -0.063 0.000 0.858 251 R HN 0.475 nan 8.270 nan 0.000 0.435 252 F N 0.539 120.449 119.950 -0.067 0.000 2.046 252 F HA -0.269 4.252 4.527 -0.009 0.000 0.297 252 F C 1.538 177.276 175.800 -0.103 0.000 1.123 252 F CA 1.670 59.561 58.000 -0.182 0.000 1.199 252 F CB -0.639 38.116 39.000 -0.409 0.000 0.972 252 F HN 0.009 nan 8.300 nan 0.000 0.474 253 Y N 0.702 120.975 120.300 -0.045 0.000 2.224 253 Y HA -0.040 4.506 4.550 -0.008 0.000 0.289 253 Y C 2.771 178.624 175.900 -0.078 0.000 1.146 253 Y CA 0.837 58.844 58.100 -0.155 0.000 1.182 253 Y CB -1.590 36.891 38.460 0.035 0.000 0.983 253 Y HN 0.164 nan 8.280 nan 0.000 0.524 254 G N -0.243 108.722 108.800 0.275 0.000 2.459 254 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.217 254 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.217 254 G C 2.010 177.090 174.900 0.299 0.000 1.183 254 G CA 1.456 46.783 45.100 0.378 0.000 0.776 254 G HN 0.484 nan 8.290 nan 0.000 0.552 255 A N 0.904 123.872 122.820 0.248 0.000 1.892 255 A HA -0.125 4.190 4.320 -0.009 0.000 0.218 255 A C 2.197 179.804 177.584 0.039 0.000 1.188 255 A CA 2.116 54.167 52.037 0.023 0.000 0.631 255 A CB -0.512 18.328 19.000 -0.266 0.000 0.822 255 A HN 0.492 nan 8.150 nan 0.000 0.447 256 E N -0.590 119.444 120.200 -0.277 0.000 2.110 256 E HA -0.150 4.195 4.350 -0.009 0.000 0.193 256 E C 1.928 178.394 176.600 -0.224 0.000 0.988 256 E CA 1.242 57.287 56.400 -0.591 0.000 0.804 256 E CB -0.302 28.620 29.700 -1.296 0.000 0.745 256 E HN 0.737 nan 8.360 nan 0.000 0.458 257 I N 0.677 121.197 120.570 -0.083 0.000 2.315 257 I HA -0.224 3.941 4.170 -0.009 0.000 0.248 257 I C 2.385 178.560 176.117 0.097 0.000 1.117 257 I CA 0.617 61.924 61.300 0.012 0.000 1.404 257 I CB -0.145 37.882 38.000 0.045 0.000 1.071 257 I HN -0.050 nan 8.210 nan 0.000 0.419 258 V N -0.165 119.836 119.914 0.145 0.000 2.295 258 V HA -0.314 3.800 4.120 -0.009 0.000 0.246 258 V C 2.614 178.779 176.094 0.117 0.000 1.049 258 V CA 2.204 64.584 62.300 0.134 0.000 1.024 258 V CB -0.554 31.237 31.823 -0.054 0.000 0.648 258 V HN 0.446 nan 8.190 nan 0.000 0.447 259 S N -0.336 115.504 115.700 0.233 0.000 2.365 259 S HA -0.272 4.193 4.470 -0.009 0.000 0.225 259 S C 2.144 176.855 174.600 0.184 0.000 1.039 259 S CA 1.953 60.370 58.200 0.362 0.000 1.033 259 S CB -0.403 63.204 63.200 0.679 0.000 0.887 259 S HN 0.647 nan 8.310 nan 0.000 0.447 260 A N 1.071 123.934 122.820 0.072 0.000 1.902 260 A HA 0.047 4.362 4.320 -0.009 0.000 0.217 260 A C 2.227 179.735 177.584 -0.127 0.000 1.181 260 A CA 1.437 53.307 52.037 -0.279 0.000 0.623 260 A CB -0.747 18.216 19.000 -0.061 0.000 0.818 260 A HN 0.572 nan 8.150 nan 0.000 0.443 261 L N -0.636 120.549 121.223 -0.064 0.000 2.093 261 L HA -0.154 4.181 4.340 -0.009 0.000 0.208 261 L C 2.417 179.158 176.870 -0.214 0.000 1.085 261 L CA 1.486 56.212 54.840 -0.191 0.000 0.755 261 L CB -0.573 41.300 42.059 -0.310 0.000 0.904 261 L HN 0.436 nan 8.230 nan 0.000 0.435 262 D N -0.131 120.278 120.400 0.015 0.000 2.092 262 D HA -0.305 4.330 4.640 -0.009 0.000 0.193 262 D C 2.091 178.459 176.300 0.114 0.000 0.994 262 D CA 1.565 55.610 54.000 0.076 0.000 0.828 262 D CB -0.204 40.636 40.800 0.067 0.000 0.963 262 D HN 0.319 nan 8.370 nan 0.000 0.450 263 Y N 0.833 121.132 120.300 -0.001 0.000 2.114 263 Y HA -0.181 4.363 4.550 -0.009 0.000 0.282 263 Y C 2.174 178.100 175.900 0.044 0.000 1.165 263 Y CA 1.726 59.848 58.100 0.036 0.000 1.148 263 Y CB -0.481 37.980 38.460 0.001 0.000 0.972 263 Y HN 0.045 nan 8.280 nan 0.000 0.504 264 L N -0.743 120.489 121.223 0.015 0.000 2.131 264 L HA -0.246 4.089 4.340 -0.009 0.000 0.210 264 L C 2.444 179.363 176.870 0.082 0.000 1.092 264 L CA 1.563 56.397 54.840 -0.011 0.000 0.759 264 L CB -0.670 41.476 42.059 0.145 0.000 0.903 264 L HN 0.432 nan 8.230 nan 0.000 0.435 265 H N -0.964 118.082 119.070 -0.040 0.000 2.260 265 H HA -0.102 4.448 4.556 -0.009 0.000 0.304 265 H C 2.505 177.816 175.328 -0.030 0.000 1.059 265 H CA 1.413 57.452 56.048 -0.016 0.000 1.305 265 H CB 0.075 29.870 29.762 0.055 0.000 1.388 265 H HN 0.338 nan 8.280 nan 0.000 0.496 266 S N 0.426 116.208 115.700 0.137 0.000 2.414 266 S HA -0.024 4.441 4.470 -0.009 0.000 0.227 266 S C 0.886 175.478 174.600 -0.014 0.000 1.022 266 S CA 0.430 58.666 58.200 0.060 0.000 0.958 266 S CB 0.055 63.300 63.200 0.074 0.000 0.797 266 S HN 0.331 nan 8.310 nan 0.000 0.493 267 E N 0.483 120.631 120.200 -0.087 0.000 2.267 267 E HA 0.353 4.698 4.350 -0.009 0.000 0.258 267 E C 0.026 176.478 176.600 -0.247 0.000 1.074 267 E CA -0.841 55.452 56.400 -0.178 0.000 0.915 267 E CB 0.525 30.044 29.700 -0.302 0.000 1.186 267 E HN -0.090 nan 8.360 nan 0.000 0.439 268 K N 0.126 120.387 120.400 -0.232 0.000 3.518 268 K HA -0.248 4.067 4.320 -0.009 0.000 0.287 268 K C -0.239 176.297 176.600 -0.105 0.000 0.935 268 K CA 1.332 57.501 56.287 -0.196 0.000 1.201 268 K CB -1.578 30.736 32.500 -0.311 0.000 1.453 268 K HN 0.751 nan 8.250 nan 0.000 0.443 269 N N -0.054 118.597 118.700 -0.082 0.000 2.699 269 N HA -0.188 4.546 4.740 -0.009 0.000 0.256 269 N C -0.644 174.834 175.510 -0.053 0.000 0.993 269 N CA 1.307 54.321 53.050 -0.059 0.000 0.759 269 N CB -1.078 37.377 38.487 -0.054 0.000 0.906 269 N HN 0.234 nan 8.380 nan 0.000 0.541 270 V N -0.002 119.896 119.914 -0.026 0.000 2.815 270 V HA 0.599 4.714 4.120 -0.009 0.000 0.314 270 V C 0.413 176.523 176.094 0.027 0.000 1.064 270 V CA -0.814 61.493 62.300 0.012 0.000 0.952 270 V CB 2.725 34.584 31.823 0.060 0.000 1.020 270 V HN -0.039 nan 8.190 nan 0.000 0.439 271 V N 3.160 123.083 119.914 0.014 0.000 2.444 271 V HA 0.245 4.360 4.120 -0.009 0.000 0.294 271 V C 0.194 176.340 176.094 0.087 0.000 1.022 271 V CA -0.330 61.980 62.300 0.017 0.000 0.850 271 V CB 1.358 33.132 31.823 -0.081 0.000 0.992 271 V HN 0.884 nan 8.190 nan 0.000 0.426 272 Y N 4.778 125.083 120.300 0.009 0.000 2.163 272 Y HA -0.094 4.450 4.550 -0.009 0.000 0.288 272 Y C 2.044 177.887 175.900 -0.096 0.000 1.136 272 Y CA 2.011 60.084 58.100 -0.044 0.000 1.147 272 Y CB 0.080 38.486 38.460 -0.090 0.000 0.987 272 Y HN 0.712 nan 8.280 nan 0.000 0.509 273 R N -1.344 119.067 120.500 -0.150 0.000 3.870 273 R HA -0.260 4.075 4.340 -0.009 0.000 0.463 273 R C -0.062 176.056 176.300 -0.303 0.000 0.790 273 R CA 1.476 57.448 56.100 -0.213 0.000 1.576 273 R CB -1.981 28.203 30.300 -0.194 0.000 2.233 273 R HN 0.424 nan 8.270 nan 0.000 0.463 274 D N 0.492 120.564 120.400 -0.546 0.000 2.804 274 D HA 0.208 4.842 4.640 -0.009 0.000 0.308 274 D C -0.773 175.428 176.300 -0.165 0.000 1.371 274 D CA -0.368 53.368 54.000 -0.440 0.000 0.823 274 D CB 0.347 40.794 40.800 -0.589 0.000 1.126 274 D HN 0.034 nan 8.370 nan 0.000 0.467 275 L N 2.040 123.301 121.223 0.063 0.000 2.455 275 L HA 0.285 4.620 4.340 -0.009 0.000 0.272 275 L C 0.111 176.758 176.870 -0.371 0.000 1.174 275 L CA 0.866 55.736 54.840 0.051 0.000 0.869 275 L CB 0.041 42.139 42.059 0.065 0.000 1.130 275 L HN 0.222 nan 8.230 nan 0.000 0.474 276 K N 2.527 122.676 120.400 -0.418 0.000 2.711 276 K HA 0.225 4.540 4.320 -0.009 0.000 0.294 276 K C -0.180 176.268 176.600 -0.253 0.000 1.037 276 K CA -0.930 54.881 56.287 -0.793 0.000 0.858 276 K CB 0.361 32.198 32.500 -1.105 0.000 1.521 276 K HN 0.368 nan 8.250 nan 0.000 0.386 277 L N 0.607 121.796 121.223 -0.057 0.000 2.131 277 L HA -0.141 4.194 4.340 -0.009 0.000 0.210 277 L C 1.587 178.500 176.870 0.072 0.000 1.092 277 L CA 1.565 56.460 54.840 0.090 0.000 0.759 277 L CB -0.356 41.858 42.059 0.258 0.000 0.903 277 L HN 0.716 nan 8.230 nan 0.000 0.435 278 E N -0.293 119.892 120.200 -0.026 0.000 2.274 278 E HA -0.117 4.228 4.350 -0.009 0.000 0.194 278 E C 1.310 177.902 176.600 -0.013 0.000 0.996 278 E CA 0.546 56.935 56.400 -0.018 0.000 0.840 278 E CB -0.021 29.599 29.700 -0.133 0.000 0.772 278 E HN 0.333 nan 8.360 nan 0.000 0.491 279 N N -0.363 118.303 118.700 -0.056 0.000 2.280 279 N HA 0.124 4.859 4.740 -0.009 0.000 0.192 279 N C -0.690 174.778 175.510 -0.070 0.000 1.109 279 N CA 0.183 53.201 53.050 -0.054 0.000 0.855 279 N CB 0.548 39.012 38.487 -0.039 0.000 0.974 279 N HN 0.086 nan 8.380 nan 0.000 0.482 280 L N 0.960 122.152 121.223 -0.052 0.000 2.295 280 L HA 0.457 4.791 4.340 -0.009 0.000 0.281 280 L C -0.153 176.692 176.870 -0.041 0.000 1.018 280 L CA -0.096 54.704 54.840 -0.066 0.000 0.841 280 L CB 1.085 43.097 42.059 -0.078 0.000 1.218 280 L HN -0.120 nan 8.230 nan 0.000 0.424 281 M N 3.155 122.737 119.600 -0.029 0.000 2.811 281 M HA 0.594 5.069 4.480 -0.009 0.000 0.303 281 M C -0.783 175.500 176.300 -0.028 0.000 1.227 281 M CA -0.782 54.505 55.300 -0.023 0.000 0.874 281 M CB 2.525 35.128 32.600 0.004 0.000 1.681 281 M HN 0.367 nan 8.290 nan 0.000 0.500 282 L N 0.763 121.964 121.223 -0.037 0.000 2.334 282 L HA 0.398 4.732 4.340 -0.009 0.000 0.276 282 L C -0.447 176.420 176.870 -0.005 0.000 1.014 282 L CA -1.025 53.807 54.840 -0.012 0.000 0.815 282 L CB 1.534 43.559 42.059 -0.055 0.000 1.268 282 L HN 0.681 nan 8.230 nan 0.000 0.428 283 D N 1.495 121.925 120.400 0.049 0.000 2.440 283 D HA 0.058 4.693 4.640 -0.009 0.000 0.269 283 D C 0.875 177.170 176.300 -0.009 0.000 1.249 283 D CA -0.567 53.449 54.000 0.026 0.000 1.055 283 D CB 0.494 41.349 40.800 0.093 0.000 1.104 283 D HN 0.538 nan 8.370 nan 0.000 0.561 284 K N -0.683 119.714 120.400 -0.006 0.000 2.209 284 K HA -0.155 4.160 4.320 -0.009 0.000 0.204 284 K C 0.443 177.018 176.600 -0.043 0.000 1.048 284 K CA 1.248 57.524 56.287 -0.018 0.000 0.940 284 K CB -0.227 32.279 32.500 0.009 0.000 0.729 284 K HN 0.278 nan 8.250 nan 0.000 0.451 285 D N 0.514 120.915 120.400 0.003 0.000 2.289 285 D HA 0.012 4.647 4.640 -0.009 0.000 0.207 285 D C 1.070 177.281 176.300 -0.148 0.000 0.966 285 D CA 1.360 55.343 54.000 -0.027 0.000 0.868 285 D CB 0.485 41.363 40.800 0.131 0.000 0.943 285 D HN 0.567 nan 8.370 nan 0.000 0.514 286 G N 0.701 109.445 108.800 -0.093 0.000 2.141 286 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.164 286 G HA3 -0.173 3.782 3.960 -0.009 0.000 0.164 286 G C -0.016 174.935 174.900 0.085 0.000 1.009 286 G CA -0.508 44.538 45.100 -0.090 0.000 0.677 286 G HN 0.304 nan 8.290 nan 0.000 0.508 287 H N 0.070 119.281 119.070 0.235 0.000 2.472 287 H HA 0.389 4.939 4.556 -0.009 0.000 0.335 287 H C 0.974 176.410 175.328 0.180 0.000 1.136 287 H CA -0.516 55.708 56.048 0.293 0.000 1.264 287 H CB 1.222 31.194 29.762 0.350 0.000 1.486 287 H HN 0.050 nan 8.280 nan 0.000 0.517 288 I N 3.041 123.722 120.570 0.186 0.000 2.752 288 I HA -0.114 4.051 4.170 -0.009 0.000 0.289 288 I C 0.449 176.682 176.117 0.192 0.000 1.197 288 I CA 0.548 61.887 61.300 0.066 0.000 1.432 288 I CB -0.029 37.894 38.000 -0.128 0.000 1.359 288 I HN 0.272 nan 8.210 nan 0.000 0.571 289 K N 7.778 128.249 120.400 0.118 0.000 2.463 289 K HA 0.538 4.853 4.320 -0.009 0.000 0.255 289 K C -0.660 175.982 176.600 0.071 0.000 0.942 289 K CA -0.623 55.745 56.287 0.136 0.000 0.814 289 K CB 2.258 34.835 32.500 0.128 0.000 1.122 289 K HN 0.398 nan 8.250 nan 0.000 0.425 290 I N 2.640 123.253 120.570 0.072 0.000 2.342 290 I HA 0.171 4.335 4.170 -0.009 0.000 0.291 290 I C 0.905 177.043 176.117 0.036 0.000 1.010 290 I CA -0.171 61.089 61.300 -0.067 0.000 1.308 290 I CB 1.272 39.115 38.000 -0.261 0.000 1.400 290 I HN 0.631 nan 8.210 nan 0.000 0.488 291 T N 0.493 115.009 114.554 -0.064 0.000 2.905 291 T HA 0.402 4.747 4.350 -0.009 0.000 0.283 291 T C -0.721 173.867 174.700 -0.186 0.000 1.031 291 T CA -0.799 61.323 62.100 0.035 0.000 1.002 291 T CB 1.542 70.457 68.868 0.079 0.000 1.200 291 T HN 0.642 nan 8.240 nan 0.000 0.560 292 D N -0.034 120.346 120.400 -0.033 0.000 3.830 292 D HA -0.137 4.498 4.640 -0.009 0.000 0.247 292 D C -0.817 175.348 176.300 -0.225 0.000 1.073 292 D CA 0.303 54.240 54.000 -0.104 0.000 1.116 292 D CB -1.358 39.372 40.800 -0.117 0.000 0.909 292 D HN 0.558 nan 8.370 nan 0.000 0.418 293 F N -0.011 119.904 119.950 -0.057 0.000 2.639 293 F HA 0.272 4.793 4.527 -0.010 0.000 0.300 293 F C 2.347 178.055 175.800 -0.154 0.000 1.109 293 F CA 0.140 58.117 58.000 -0.039 0.000 1.335 293 F CB 0.621 39.628 39.000 0.012 0.000 1.014 293 F HN 0.369 nan 8.300 nan 0.000 0.537 294 G N 0.174 108.911 108.800 -0.104 0.000 2.448 294 G HA2 -0.163 3.792 3.960 -0.009 0.000 0.219 294 G HA3 -0.163 3.792 3.960 -0.009 0.000 0.219 294 G C 1.408 176.158 174.900 -0.250 0.000 1.127 294 G CA 0.564 45.578 45.100 -0.143 0.000 0.766 294 G HN 0.388 nan 8.290 nan 0.000 0.552 295 L N 0.678 121.686 121.223 -0.359 0.000 2.653 295 L HA 0.254 4.589 4.340 -0.009 0.000 0.231 295 L C 0.695 177.408 176.870 -0.262 0.000 1.153 295 L CA -0.925 53.682 54.840 -0.389 0.000 0.933 295 L CB 0.012 41.794 42.059 -0.462 0.000 1.175 295 L HN 0.077 nan 8.230 nan 0.000 0.473 296 C N 0.675 119.872 119.300 -0.173 0.000 2.745 296 C HA 0.187 4.642 4.460 -0.009 0.000 0.387 296 C C 0.804 175.780 174.990 -0.024 0.000 1.312 296 C CA -0.132 58.848 59.018 -0.064 0.000 2.204 296 C CB 0.368 28.155 27.740 0.078 0.000 2.686 296 C HN 0.195 nan 8.230 nan 0.000 0.705 297 K N 1.202 121.596 120.400 -0.009 0.000 2.324 297 K HA 0.461 4.776 4.320 -0.009 0.000 0.253 297 K C -0.738 175.854 176.600 -0.013 0.000 0.932 297 K CA -0.092 56.188 56.287 -0.012 0.000 0.799 297 K CB 0.903 33.387 32.500 -0.027 0.000 1.154 297 K HN 0.728 nan 8.250 nan 0.000 0.425 298 E N 0.814 121.005 120.200 -0.015 0.000 2.212 298 E HA 0.520 4.865 4.350 -0.009 0.000 0.270 298 E C 0.091 176.670 176.600 -0.036 0.000 0.956 298 E CA -0.376 56.011 56.400 -0.021 0.000 0.825 298 E CB 1.425 31.117 29.700 -0.013 0.000 1.167 298 E HN 0.760 nan 8.360 nan 0.000 0.400 299 G N 1.453 110.229 108.800 -0.040 0.000 2.143 299 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.249 299 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.249 299 G C -0.119 174.747 174.900 -0.056 0.000 0.981 299 G CA -0.298 44.776 45.100 -0.044 0.000 0.665 299 G HN 0.314 nan 8.290 nan 0.000 0.528 300 I N 0.842 121.369 120.570 -0.070 0.000 2.337 300 I HA 0.335 4.500 4.170 -0.009 0.000 0.291 300 I C 1.293 177.359 176.117 -0.084 0.000 1.046 300 I CA 0.049 61.296 61.300 -0.089 0.000 1.324 300 I CB 1.441 39.368 38.000 -0.122 0.000 1.409 300 I HN -0.000 nan 8.210 nan 0.000 0.494 301 K N 3.376 123.738 120.400 -0.064 0.000 2.360 301 K HA 0.154 4.469 4.320 -0.009 0.000 0.196 301 K C 0.266 176.849 176.600 -0.029 0.000 1.049 301 K CA 0.261 56.522 56.287 -0.043 0.000 1.049 301 K CB 0.867 33.349 32.500 -0.032 0.000 0.881 301 K HN 0.784 nan 8.250 nan 0.000 0.542 302 D N -1.911 118.469 120.400 -0.034 0.000 4.167 302 D HA -0.086 4.549 4.640 -0.009 0.000 0.131 302 D C 0.665 176.958 176.300 -0.012 0.000 1.735 302 D CA 0.520 54.515 54.000 -0.008 0.000 0.697 302 D CB -0.620 40.182 40.800 0.003 0.000 3.110 302 D HN 0.037 nan 8.370 nan 0.000 0.272 303 G N 1.096 109.891 108.800 -0.009 0.000 2.920 303 G HA2 0.432 4.387 3.960 -0.009 0.000 0.208 303 G HA3 0.432 4.387 3.960 -0.009 0.000 0.208 303 G C 0.641 175.520 174.900 -0.034 0.000 1.159 303 G CA 0.901 45.995 45.100 -0.009 0.000 0.784 303 G HN 0.507 nan 8.290 nan 0.000 0.535 304 A N 1.409 124.200 122.820 -0.048 0.000 2.553 304 A HA 0.454 4.768 4.320 -0.009 0.000 0.258 304 A C 1.038 178.561 177.584 -0.102 0.000 1.069 304 A CA 0.777 52.772 52.037 -0.071 0.000 0.767 304 A CB -0.340 18.616 19.000 -0.073 0.000 0.997 304 A HN 0.559 nan 8.150 nan 0.000 0.512 305 T N 1.141 115.621 114.554 -0.123 0.000 2.945 305 T HA 0.777 5.122 4.350 -0.009 0.000 0.286 305 T C -0.053 174.475 174.700 -0.287 0.000 1.025 305 T CA -0.714 61.270 62.100 -0.192 0.000 1.039 305 T CB 1.082 69.864 68.868 -0.144 0.000 1.068 305 T HN 0.538 nan 8.240 nan 0.000 0.497 306 M N 1.033 120.305 119.600 -0.547 0.000 2.761 306 M HA 0.619 5.094 4.480 -0.009 0.000 0.305 306 M C -0.254 175.634 176.300 -0.686 0.000 1.235 306 M CA -0.912 53.998 55.300 -0.650 0.000 0.850 306 M CB 2.533 34.613 32.600 -0.866 0.000 1.744 306 M HN 0.639 nan 8.290 nan 0.000 0.480 310 C N 2.934 121.989 119.300 -0.408 0.000 3.311 310 C HA 1.070 5.525 4.460 -0.009 0.000 0.325 310 C C 0.181 174.920 174.990 -0.418 0.000 1.352 310 C CA 0.126 58.900 59.018 -0.406 0.000 1.308 310 C CB 1.269 28.882 27.740 -0.212 0.000 1.619 310 C HN 2.073 nan 8.230 nan 0.000 0.469 311 G N 0.931 109.516 108.800 -0.358 0.000 2.233 311 G HA2 0.431 4.386 3.960 -0.009 0.000 0.162 311 G HA3 0.431 4.386 3.960 -0.009 0.000 0.162 311 G C -0.775 173.995 174.900 -0.217 0.000 1.327 311 G CA 0.195 45.122 45.100 -0.288 0.000 1.187 311 G HN 1.510 nan 8.290 nan 0.000 0.479 312 T N 2.590 117.072 114.554 -0.119 0.000 2.937 312 T HA 0.581 4.926 4.350 -0.009 0.000 0.297 312 T C -1.816 172.928 174.700 0.074 0.000 0.991 312 T CA -0.574 61.519 62.100 -0.012 0.000 0.990 312 T CB 2.735 71.634 68.868 0.051 0.000 0.991 312 T HN 0.225 nan 8.240 nan 0.000 0.440 313 P HA -0.159 nan 4.420 nan 0.000 0.218 313 P C 1.120 178.551 177.300 0.218 0.000 1.154 313 P CA 1.246 64.404 63.100 0.096 0.000 0.872 313 P CB 0.276 31.808 31.700 -0.280 0.000 0.790 314 E N -2.579 117.724 120.200 0.172 0.000 2.338 314 E HA -0.143 4.202 4.350 -0.009 0.000 0.197 314 E C 1.125 177.753 176.600 0.047 0.000 1.007 314 E CA 1.010 57.479 56.400 0.116 0.000 0.849 314 E CB -0.595 29.137 29.700 0.054 0.000 0.774 314 E HN 0.486 nan 8.360 nan 0.000 0.506 315 Y N -0.572 119.841 120.300 0.190 0.000 2.444 315 Y HA 0.253 4.798 4.550 -0.008 0.000 0.249 315 Y C 0.266 176.353 175.900 0.312 0.000 1.134 315 Y CA -0.443 57.813 58.100 0.261 0.000 1.261 315 Y CB 0.410 38.956 38.460 0.143 0.000 1.143 315 Y HN -0.131 nan 8.280 nan 0.000 0.523 316 L N 1.277 122.638 121.223 0.230 0.000 2.540 316 L HA 0.126 4.461 4.340 -0.009 0.000 0.276 316 L C 0.716 177.418 176.870 -0.281 0.000 1.212 316 L CA -0.346 54.464 54.840 -0.050 0.000 0.893 316 L CB 0.235 42.188 42.059 -0.177 0.000 1.138 316 L HN 0.120 nan 8.230 nan 0.000 0.491 317 A N 5.607 128.085 122.820 -0.571 0.000 2.322 317 A HA 0.411 4.726 4.320 -0.009 0.000 0.269 317 A C -1.570 175.498 177.584 -0.859 0.000 1.094 317 A CA -1.345 49.959 52.037 -1.223 0.000 0.807 317 A CB 0.347 18.878 19.000 -0.781 0.000 1.047 317 A HN 0.584 nan 8.150 nan 0.000 0.487 318 P HA -0.249 nan 4.420 nan 0.000 0.216 318 P C 1.361 178.442 177.300 -0.364 0.000 1.157 318 P CA 1.851 64.614 63.100 -0.562 0.000 0.880 318 P CB 0.071 31.476 31.700 -0.491 0.000 0.791 319 E N -0.240 119.777 120.200 -0.306 0.000 2.265 319 E HA -0.112 4.233 4.350 -0.009 0.000 0.196 319 E C 1.685 178.187 176.600 -0.165 0.000 0.996 319 E CA 1.308 57.606 56.400 -0.169 0.000 0.832 319 E CB -1.163 28.493 29.700 -0.073 0.000 0.756 319 E HN 0.127 nan 8.360 nan 0.000 0.491 320 V N 1.364 121.099 119.914 -0.299 0.000 2.649 320 V HA -0.119 3.995 4.120 -0.009 0.000 0.248 320 V C 2.492 178.479 176.094 -0.179 0.000 1.054 320 V CA 0.840 62.971 62.300 -0.281 0.000 1.073 320 V CB -0.372 31.170 31.823 -0.468 0.000 0.699 320 V HN 0.191 nan 8.190 nan 0.000 0.463 321 L N -0.693 120.364 121.223 -0.276 0.000 2.044 321 L HA 0.004 4.339 4.340 -0.009 0.000 0.205 321 L C 1.363 178.063 176.870 -0.284 0.000 1.075 321 L CA 0.779 55.415 54.840 -0.340 0.000 0.747 321 L CB -0.358 41.471 42.059 -0.384 0.000 0.903 321 L HN 0.357 nan 8.230 nan 0.000 0.435 322 E N 0.651 120.723 120.200 -0.213 0.000 2.438 322 E HA -0.134 4.211 4.350 -0.009 0.000 0.261 322 E C -0.275 176.236 176.600 -0.148 0.000 1.103 322 E CA 0.205 56.511 56.400 -0.157 0.000 0.959 322 E CB 0.390 30.020 29.700 -0.116 0.000 0.958 322 E HN 0.023 nan 8.360 nan 0.000 0.447 323 D N 1.384 121.710 120.400 -0.124 0.000 2.881 323 D HA 0.059 4.693 4.640 -0.009 0.000 0.240 323 D C -0.457 175.825 176.300 -0.031 0.000 1.249 323 D CA -0.138 53.802 54.000 -0.101 0.000 0.839 323 D CB -0.714 40.012 40.800 -0.123 0.000 1.042 323 D HN 0.288 nan 8.370 nan 0.000 0.475 324 N N 0.190 118.886 118.700 -0.007 0.000 2.467 324 N HA 0.053 4.788 4.740 -0.009 0.000 0.262 324 N C -0.226 175.331 175.510 0.079 0.000 1.234 324 N CA -0.475 52.587 53.050 0.021 0.000 0.952 324 N CB 0.786 39.279 38.487 0.010 0.000 1.158 324 N HN 0.048 nan 8.380 nan 0.000 0.463 325 D N 0.849 121.258 120.400 0.016 0.000 2.455 325 D HA 0.014 4.649 4.640 -0.009 0.000 0.241 325 D C -0.805 175.508 176.300 0.022 0.000 1.138 325 D CA 0.893 54.864 54.000 -0.048 0.000 0.877 325 D CB 0.327 41.087 40.800 -0.068 0.000 1.187 325 D HN 0.377 nan 8.370 nan 0.000 0.451 326 Y N -1.241 119.035 120.300 -0.040 0.000 2.457 326 Y HA 0.633 5.178 4.550 -0.009 0.000 0.343 326 Y C 0.173 176.048 175.900 -0.042 0.000 0.994 326 Y CA -1.316 56.759 58.100 -0.041 0.000 1.031 326 Y CB 0.926 39.354 38.460 -0.052 0.000 1.246 326 Y HN 0.284 nan 8.280 nan 0.000 0.449 327 G N 2.276 111.143 108.800 0.113 0.000 2.510 327 G HA2 0.272 4.226 3.960 -0.009 0.000 0.280 327 G HA3 0.272 4.226 3.960 -0.009 0.000 0.280 327 G C 0.349 175.290 174.900 0.068 0.000 1.386 327 G CA -0.943 44.182 45.100 0.041 0.000 1.047 327 G HN 0.955 nan 8.290 nan 0.000 0.527 328 R N -1.180 119.298 120.500 -0.036 0.000 2.339 328 R HA 0.181 4.516 4.340 -0.009 0.000 0.199 328 R C 1.704 177.962 176.300 -0.070 0.000 1.018 328 R CA 1.061 57.054 56.100 -0.177 0.000 1.036 328 R CB -0.265 29.730 30.300 -0.509 0.000 0.899 328 R HN 0.304 nan 8.270 nan 0.000 0.473 329 A N 1.636 124.513 122.820 0.095 0.000 2.235 329 A HA 0.018 4.333 4.320 -0.009 0.000 0.208 329 A C 2.166 179.849 177.584 0.165 0.000 1.172 329 A CA 0.794 52.967 52.037 0.226 0.000 0.786 329 A CB -0.257 18.944 19.000 0.334 0.000 0.804 329 A HN 0.318 nan 8.150 nan 0.000 0.479 330 V N -2.426 117.533 119.914 0.076 0.000 2.626 330 V HA -0.178 3.937 4.120 -0.009 0.000 0.252 330 V C 1.613 177.762 176.094 0.092 0.000 1.067 330 V CA 2.266 64.605 62.300 0.066 0.000 1.081 330 V CB -0.730 31.036 31.823 -0.094 0.000 0.686 330 V HN 0.337 nan 8.190 nan 0.000 0.468 331 D N 0.137 120.484 120.400 -0.087 0.000 2.178 331 D HA -0.117 4.518 4.640 -0.009 0.000 0.201 331 D C 1.791 178.015 176.300 -0.126 0.000 0.980 331 D CA 1.775 55.657 54.000 -0.197 0.000 0.842 331 D CB -0.315 40.218 40.800 -0.444 0.000 0.948 331 D HN 0.763 nan 8.370 nan 0.000 0.472 332 W N 0.146 121.578 121.300 0.219 0.000 2.453 332 W HA -0.026 4.629 4.660 -0.008 0.000 0.289 332 W C 2.391 179.025 176.519 0.191 0.000 1.215 332 W CA -0.440 57.008 57.345 0.171 0.000 1.297 332 W CB -0.515 29.041 29.460 0.161 0.000 1.113 332 W HN 0.021 nan 8.180 nan 0.000 0.551 333 W N 1.896 123.360 121.300 0.274 0.000 2.317 333 W HA -0.227 4.427 4.660 -0.009 0.000 0.318 333 W C 1.981 178.615 176.519 0.193 0.000 1.227 333 W CA 2.492 59.952 57.345 0.193 0.000 1.269 333 W CB -1.068 28.465 29.460 0.122 0.000 1.155 333 W HN -0.008 nan 8.180 nan 0.000 0.484 334 G N 1.522 110.517 108.800 0.324 0.000 2.469 334 G HA2 -0.353 3.602 3.960 -0.009 0.000 0.219 334 G HA3 -0.353 3.602 3.960 -0.009 0.000 0.219 334 G C 1.434 176.429 174.900 0.159 0.000 1.150 334 G CA 1.336 46.583 45.100 0.246 0.000 0.763 334 G HN 0.346 nan 8.290 nan 0.000 0.561 335 L N 1.536 122.870 121.223 0.186 0.000 2.046 335 L HA 0.121 4.455 4.340 -0.009 0.000 0.208 335 L C 2.820 179.759 176.870 0.115 0.000 1.077 335 L CA 2.422 57.382 54.840 0.200 0.000 0.747 335 L CB -0.980 41.295 42.059 0.361 0.000 0.896 335 L HN 0.168 nan 8.230 nan 0.000 0.432 336 G N -0.985 107.835 108.800 0.033 0.000 2.446 336 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.217 336 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.217 336 G C 1.489 176.314 174.900 -0.125 0.000 1.168 336 G CA 1.235 46.279 45.100 -0.093 0.000 0.771 336 G HN 0.349 nan 8.290 nan 0.000 0.551 337 V N 0.325 120.108 119.914 -0.217 0.000 2.358 337 V HA -0.145 3.970 4.120 -0.009 0.000 0.246 337 V C 2.992 179.136 176.094 0.082 0.000 1.047 337 V CA 1.327 63.530 62.300 -0.162 0.000 1.035 337 V CB -0.460 31.251 31.823 -0.186 0.000 0.658 337 V HN 0.231 nan 8.190 nan 0.000 0.452 338 V N -0.422 119.611 119.914 0.199 0.000 2.332 338 V HA -0.339 3.775 4.120 -0.009 0.000 0.248 338 V C 2.367 178.556 176.094 0.158 0.000 1.055 338 V CA 2.508 64.941 62.300 0.223 0.000 1.038 338 V CB -0.478 31.453 31.823 0.181 0.000 0.651 338 V HN 0.468 nan 8.190 nan 0.000 0.450 339 M N -2.121 117.553 119.600 0.124 0.000 2.288 339 M HA -0.110 4.365 4.480 -0.009 0.000 0.266 339 M C 2.185 178.515 176.300 0.049 0.000 1.072 339 M CA 1.601 56.955 55.300 0.089 0.000 1.132 339 M CB -0.408 32.211 32.600 0.032 0.000 1.386 339 M HN 0.442 nan 8.290 nan 0.000 0.432 340 Y N 1.691 121.952 120.300 -0.064 0.000 2.128 340 Y HA -0.276 4.269 4.550 -0.009 0.000 0.284 340 Y C 2.154 178.011 175.900 -0.072 0.000 1.154 340 Y CA 2.008 60.062 58.100 -0.078 0.000 1.149 340 Y CB -0.173 38.197 38.460 -0.150 0.000 0.976 340 Y HN 0.228 nan 8.280 nan 0.000 0.505 341 E N -0.526 119.771 120.200 0.161 0.000 2.118 341 E HA -0.257 4.088 4.350 -0.009 0.000 0.195 341 E C 2.164 178.724 176.600 -0.066 0.000 0.992 341 E CA 1.675 58.110 56.400 0.057 0.000 0.804 341 E CB -0.208 29.538 29.700 0.076 0.000 0.741 341 E HN 0.578 nan 8.360 nan 0.000 0.458 342 M N -0.541 119.040 119.600 -0.031 0.000 2.156 342 M HA -0.107 4.367 4.480 -0.009 0.000 0.264 342 M C 2.215 178.479 176.300 -0.060 0.000 1.067 342 M CA 1.367 56.627 55.300 -0.067 0.000 1.131 342 M CB -0.031 32.708 32.600 0.231 0.000 1.368 342 M HN 0.127 nan 8.290 nan 0.000 0.416 343 M N -1.445 118.118 119.600 -0.062 0.000 2.435 343 M HA -0.060 4.414 4.480 -0.009 0.000 0.265 343 M C 1.602 177.798 176.300 -0.173 0.000 1.104 343 M CA 0.708 55.956 55.300 -0.087 0.000 1.140 343 M CB 0.171 32.712 32.600 -0.100 0.000 1.372 343 M HN 0.358 nan 8.290 nan 0.000 0.456 344 C N -0.505 118.625 119.300 -0.283 0.000 2.912 344 C HA 0.398 4.853 4.460 -0.009 0.000 0.274 344 C C 1.688 176.566 174.990 -0.187 0.000 1.248 344 C CA 0.150 58.978 59.018 -0.318 0.000 1.694 344 C CB -0.362 26.954 27.740 -0.706 0.000 2.024 344 C HN 0.793 nan 8.230 nan 0.000 0.605 345 G N 1.992 110.694 108.800 -0.163 0.000 2.148 345 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.254 345 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.254 345 G C 0.009 174.850 174.900 -0.098 0.000 0.981 345 G CA 0.545 45.560 45.100 -0.141 0.000 0.670 345 G HN 0.806 nan 8.290 nan 0.000 0.528 346 R N -1.525 118.950 120.500 -0.043 0.000 2.690 346 R HA 0.660 4.994 4.340 -0.009 0.000 0.269 346 R C -0.511 175.834 176.300 0.076 0.000 1.037 346 R CA -1.314 54.781 56.100 -0.010 0.000 0.877 346 R CB 0.670 30.962 30.300 -0.013 0.000 1.255 346 R HN 0.155 nan 8.270 nan 0.000 0.467 347 L N 2.442 123.644 121.223 -0.036 0.000 2.490 347 L HA 0.143 4.478 4.340 -0.009 0.000 0.274 347 L C -1.123 175.596 176.870 -0.252 0.000 1.201 347 L CA -1.416 53.354 54.840 -0.117 0.000 0.869 347 L CB 0.758 42.754 42.059 -0.105 0.000 1.123 347 L HN 0.625 nan 8.230 nan 0.000 0.484 348 P HA -0.082 nan 4.420 nan 0.000 0.223 348 P C -0.329 176.248 177.300 -1.204 0.000 1.151 348 P CA 1.125 63.370 63.100 -1.425 0.000 0.787 348 P CB 0.214 30.713 31.700 -2.002 0.000 0.788 349 F N -0.723 119.126 119.950 -0.169 0.000 2.585 349 F HA 0.438 4.960 4.527 -0.009 0.000 0.319 349 F C -0.630 175.217 175.800 0.079 0.000 1.165 349 F CA -1.235 56.745 58.000 -0.032 0.000 0.949 349 F CB 1.331 40.336 39.000 0.008 0.000 1.218 349 F HN -0.254 nan 8.300 nan 0.000 0.453 350 Y N 3.695 124.054 120.300 0.098 0.000 2.396 350 Y HA 0.500 5.044 4.550 -0.009 0.000 0.332 350 Y C -1.438 174.487 175.900 0.041 0.000 1.034 350 Y CA -0.768 57.363 58.100 0.050 0.000 1.057 350 Y CB 1.369 39.836 38.460 0.011 0.000 1.220 350 Y HN 0.653 nan 8.280 nan 0.000 0.440 351 N N 4.368 122.721 118.700 -0.578 0.000 2.242 351 N HA 0.146 4.881 4.740 -0.009 0.000 0.292 351 N C 0.123 175.114 175.510 -0.864 0.000 1.125 351 N CA -0.332 52.389 53.050 -0.548 0.000 0.783 351 N CB 2.569 40.907 38.487 -0.248 0.000 1.558 351 N HN 1.008 nan 8.380 nan 0.000 0.472 352 Q N 0.646 120.097 119.800 -0.582 0.000 2.226 352 Q HA -0.135 4.200 4.340 -0.009 0.000 0.204 352 Q C -0.577 175.243 176.000 -0.298 0.000 0.975 352 Q CA 1.386 56.963 55.803 -0.376 0.000 0.866 352 Q CB 0.075 28.738 28.738 -0.125 0.000 0.915 352 Q HN 0.563 nan 8.270 nan 0.000 0.440 353 D N -1.604 118.629 120.400 -0.278 0.000 2.274 353 D HA 0.052 4.687 4.640 -0.009 0.000 0.239 353 D C 0.337 176.477 176.300 -0.268 0.000 1.104 353 D CA -0.078 53.768 54.000 -0.256 0.000 0.840 353 D CB 0.723 41.413 40.800 -0.185 0.000 1.100 353 D HN 0.179 nan 8.370 nan 0.000 0.477 354 H N 1.972 120.807 119.070 -0.391 0.000 2.353 354 H HA -0.158 4.392 4.556 -0.009 0.000 0.298 354 H C 1.133 175.868 175.328 -0.989 0.000 1.103 354 H CA 1.025 56.630 56.048 -0.738 0.000 1.293 354 H CB 0.473 29.870 29.762 -0.610 0.000 1.372 354 H HN 0.490 nan 8.280 nan 0.000 0.501 355 E N 0.680 120.660 120.200 -0.366 0.000 2.072 355 E HA -0.104 4.241 4.350 -0.009 0.000 0.191 355 E C 2.163 178.674 176.600 -0.148 0.000 0.985 355 E CA 0.670 56.954 56.400 -0.193 0.000 0.801 355 E CB 0.104 29.775 29.700 -0.048 0.000 0.750 355 E HN 0.260 nan 8.360 nan 0.000 0.452 356 K N 0.352 120.658 120.400 -0.157 0.000 2.044 356 K HA -0.181 4.134 4.320 -0.009 0.000 0.210 356 K C 2.241 178.763 176.600 -0.130 0.000 1.049 356 K CA 1.057 57.271 56.287 -0.121 0.000 0.927 356 K CB -0.617 31.809 32.500 -0.123 0.000 0.713 356 K HN 0.167 nan 8.250 nan 0.000 0.443 357 L N 0.589 121.681 121.223 -0.219 0.000 2.012 357 L HA -0.125 4.210 4.340 -0.009 0.000 0.210 357 L C 2.188 179.049 176.870 -0.015 0.000 1.073 357 L CA 1.622 56.362 54.840 -0.167 0.000 0.748 357 L CB -0.732 41.168 42.059 -0.265 0.000 0.891 357 L HN 0.093 nan 8.230 nan 0.000 0.431 358 F N -0.144 119.775 119.950 -0.052 0.000 2.216 358 F HA -0.193 4.328 4.527 -0.009 0.000 0.300 358 F C 2.590 178.313 175.800 -0.129 0.000 1.085 358 F CA 1.019 58.968 58.000 -0.084 0.000 1.326 358 F CB -0.276 38.691 39.000 -0.055 0.000 1.027 358 F HN 0.314 nan 8.300 nan 0.000 0.497 359 E N 0.625 120.860 120.200 0.058 0.000 2.072 359 E HA -0.182 4.163 4.350 -0.009 0.000 0.191 359 E C 2.221 178.765 176.600 -0.094 0.000 0.985 359 E CA 0.667 57.054 56.400 -0.023 0.000 0.801 359 E CB 0.113 29.798 29.700 -0.025 0.000 0.750 359 E HN 0.175 nan 8.360 nan 0.000 0.452 360 L N 1.035 122.194 121.223 -0.106 0.000 2.017 360 L HA -0.177 4.157 4.340 -0.009 0.000 0.208 360 L C 2.386 178.908 176.870 -0.579 0.000 1.073 360 L CA 1.503 56.229 54.840 -0.190 0.000 0.745 360 L CB -1.078 40.971 42.059 -0.016 0.000 0.894 360 L HN 0.299 nan 8.230 nan 0.000 0.432 361 I N -0.958 119.282 120.570 -0.550 0.000 2.264 361 I HA -0.328 3.837 4.170 -0.009 0.000 0.248 361 I C 2.380 178.184 176.117 -0.521 0.000 1.111 361 I CA 1.114 61.973 61.300 -0.735 0.000 1.382 361 I CB -0.224 37.640 38.000 -0.226 0.000 1.060 361 I HN 0.210 nan 8.210 nan 0.000 0.418 362 L N -0.763 120.271 121.223 -0.314 0.000 2.209 362 L HA -0.056 4.278 4.340 -0.009 0.000 0.207 362 L C 2.253 179.015 176.870 -0.181 0.000 1.094 362 L CA 0.742 55.447 54.840 -0.225 0.000 0.790 362 L CB -0.075 41.892 42.059 -0.152 0.000 0.932 362 L HN 0.277 nan 8.230 nan 0.000 0.447 363 M N -1.993 117.496 119.600 -0.185 0.000 2.564 363 M HA 0.151 4.626 4.480 -0.009 0.000 0.254 363 M C 0.592 176.847 176.300 -0.076 0.000 1.299 363 M CA 0.350 55.587 55.300 -0.105 0.000 1.143 363 M CB 0.178 32.733 32.600 -0.074 0.000 1.427 363 M HN 0.013 nan 8.290 nan 0.000 0.538 364 E N 3.144 123.277 120.200 -0.112 0.000 2.289 364 E HA 0.102 4.447 4.350 -0.009 0.000 0.278 364 E C -0.456 176.222 176.600 0.130 0.000 1.032 364 E CA -0.099 56.316 56.400 0.024 0.000 0.854 364 E CB 0.936 30.701 29.700 0.108 0.000 1.046 364 E HN 0.284 nan 8.360 nan 0.000 0.409 365 E N 3.427 123.706 120.200 0.131 0.000 2.313 365 E HA 0.174 4.519 4.350 -0.009 0.000 0.276 365 E C -0.183 176.496 176.600 0.132 0.000 1.031 365 E CA -0.782 55.707 56.400 0.149 0.000 0.857 365 E CB 0.428 30.185 29.700 0.095 0.000 1.040 365 E HN 0.253 nan 8.360 nan 0.000 0.408 366 I N 0.837 121.456 120.570 0.083 0.000 2.880 366 I HA 0.055 4.219 4.170 -0.009 0.000 0.296 366 I C 0.212 176.111 176.117 -0.364 0.000 1.220 366 I CA 0.287 61.440 61.300 -0.245 0.000 1.435 366 I CB -0.070 37.662 38.000 -0.447 0.000 1.339 366 I HN 0.489 nan 8.210 nan 0.000 0.583 367 R N 3.796 124.011 120.500 -0.475 0.000 2.807 367 R HA 0.776 5.111 4.340 -0.009 0.000 0.276 367 R C -1.386 174.611 176.300 -0.505 0.000 0.979 367 R CA -0.562 55.319 56.100 -0.365 0.000 0.928 367 R CB 1.694 31.922 30.300 -0.120 0.000 1.191 367 R HN 0.491 nan 8.270 nan 0.000 0.471 368 F N 0.767 120.751 119.950 0.057 0.000 2.561 368 F HA 0.507 5.029 4.527 -0.009 0.000 0.321 368 F C -1.747 174.032 175.800 -0.034 0.000 1.065 368 F CA -2.592 55.406 58.000 -0.003 0.000 0.934 368 F CB 0.898 39.877 39.000 -0.034 0.000 1.215 368 F HN 0.276 nan 8.300 nan 0.000 0.471 369 P HA 0.175 nan 4.420 nan 0.000 0.266 369 P C 0.515 177.845 177.300 0.050 0.000 1.195 369 P CA -0.304 62.819 63.100 0.038 0.000 0.768 369 P CB 0.695 32.381 31.700 -0.023 0.000 0.838 370 R N 1.019 121.539 120.500 0.033 0.000 2.280 370 R HA -0.033 4.301 4.340 -0.009 0.000 0.207 370 R C 1.368 177.672 176.300 0.007 0.000 1.043 370 R CA 1.249 57.365 56.100 0.028 0.000 1.006 370 R CB -1.080 29.234 30.300 0.023 0.000 0.885 370 R HN 0.624 nan 8.270 nan 0.000 0.467 371 T N -1.941 112.610 114.554 -0.004 0.000 3.129 371 T HA 0.084 4.429 4.350 -0.009 0.000 0.251 371 T C 0.844 175.529 174.700 -0.026 0.000 1.117 371 T CA -0.263 61.828 62.100 -0.015 0.000 1.034 371 T CB -0.052 68.805 68.868 -0.017 0.000 0.968 371 T HN -0.095 nan 8.240 nan 0.000 0.526 372 L N 3.088 124.290 121.223 -0.036 0.000 2.360 372 L HA 0.583 4.918 4.340 -0.009 0.000 0.276 372 L C 0.883 177.706 176.870 -0.078 0.000 1.121 372 L CA -0.224 54.574 54.840 -0.070 0.000 0.845 372 L CB 0.158 42.152 42.059 -0.109 0.000 1.143 372 L HN 0.310 nan 8.230 nan 0.000 0.452 373 G N 5.524 114.289 108.800 -0.057 0.000 2.554 373 G HA2 0.216 4.170 3.960 -0.009 0.000 0.238 373 G HA3 0.216 4.170 3.960 -0.009 0.000 0.238 373 G C -1.799 173.058 174.900 -0.071 0.000 1.259 373 G CA -0.558 44.517 45.100 -0.042 0.000 0.843 373 G HN 0.695 nan 8.290 nan 0.000 0.582 374 P HA -0.098 nan 4.420 nan 0.000 0.219 374 P C 1.458 178.735 177.300 -0.037 0.000 1.150 374 P CA 1.133 64.192 63.100 -0.069 0.000 0.814 374 P CB 0.233 31.910 31.700 -0.037 0.000 0.787 375 E N 1.039 121.260 120.200 0.035 0.000 2.058 375 E HA -0.193 4.151 4.350 -0.009 0.000 0.194 375 E C 2.144 178.849 176.600 0.174 0.000 0.997 375 E CA 1.644 58.137 56.400 0.156 0.000 0.801 375 E CB -1.408 28.399 29.700 0.178 0.000 0.746 375 E HN 0.189 nan 8.360 nan 0.000 0.450 376 A N 1.981 124.855 122.820 0.090 0.000 1.883 376 A HA -0.219 4.096 4.320 -0.009 0.000 0.217 376 A C 2.232 179.571 177.584 -0.408 0.000 1.186 376 A CA 2.002 53.879 52.037 -0.267 0.000 0.624 376 A CB -0.550 18.346 19.000 -0.174 0.000 0.822 376 A HN 0.214 nan 8.150 nan 0.000 0.444 377 K N -0.528 119.615 120.400 -0.429 0.000 2.057 377 K HA -0.134 4.181 4.320 -0.009 0.000 0.207 377 K C 2.459 178.758 176.600 -0.502 0.000 1.049 377 K CA 1.451 57.257 56.287 -0.801 0.000 0.931 377 K CB -0.212 31.896 32.500 -0.654 0.000 0.714 377 K HN 0.463 nan 8.250 nan 0.000 0.440 378 S N 0.764 116.345 115.700 -0.198 0.000 2.348 378 S HA -0.170 4.294 4.470 -0.009 0.000 0.221 378 S C 1.946 176.512 174.600 -0.057 0.000 1.033 378 S CA 1.357 59.557 58.200 0.001 0.000 1.010 378 S CB -0.359 62.948 63.200 0.177 0.000 0.891 378 S HN 0.347 nan 8.310 nan 0.000 0.442 379 L N 1.670 122.720 121.223 -0.290 0.000 1.990 379 L HA -0.039 4.295 4.340 -0.009 0.000 0.213 379 L C 2.277 178.960 176.870 -0.311 0.000 1.072 379 L CA 1.931 56.388 54.840 -0.639 0.000 0.755 379 L CB -0.667 40.887 42.059 -0.842 0.000 0.889 379 L HN 0.428 nan 8.230 nan 0.000 0.432 380 L N -1.287 119.796 121.223 -0.234 0.000 2.083 380 L HA -0.200 4.135 4.340 -0.009 0.000 0.209 380 L C 2.546 179.509 176.870 0.156 0.000 1.083 380 L CA 1.255 56.097 54.840 0.002 0.000 0.752 380 L CB -0.759 41.423 42.059 0.205 0.000 0.899 380 L HN 0.268 nan 8.230 nan 0.000 0.433 381 S N 0.159 115.975 115.700 0.194 0.000 2.353 381 S HA -0.167 4.298 4.470 -0.009 0.000 0.222 381 S C 2.032 176.719 174.600 0.146 0.000 1.035 381 S CA 1.454 59.798 58.200 0.240 0.000 1.025 381 S CB -0.640 62.680 63.200 0.200 0.000 0.902 381 S HN 0.621 nan 8.310 nan 0.000 0.440 382 G N 1.486 110.333 108.800 0.079 0.000 2.433 382 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.216 382 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.216 382 G C 1.350 176.304 174.900 0.090 0.000 1.186 382 G CA 0.799 45.945 45.100 0.077 0.000 0.779 382 G HN 0.447 nan 8.290 nan 0.000 0.543 383 L N -0.199 121.050 121.223 0.043 0.000 2.083 383 L HA 0.065 4.400 4.340 -0.009 0.000 0.209 383 L C 2.234 179.178 176.870 0.124 0.000 1.083 383 L CA 0.574 55.466 54.840 0.088 0.000 0.752 383 L CB -0.233 41.846 42.059 0.033 0.000 0.899 383 L HN 0.137 nan 8.230 nan 0.000 0.433 384 L N -0.490 120.770 121.223 0.062 0.000 2.653 384 L HA 0.093 4.428 4.340 -0.009 0.000 0.232 384 L C 0.457 177.553 176.870 0.376 0.000 1.169 384 L CA -0.292 54.563 54.840 0.025 0.000 0.951 384 L CB -0.263 41.669 42.059 -0.212 0.000 1.181 384 L HN 0.022 nan 8.230 nan 0.000 0.460 385 K N 1.198 121.794 120.400 0.328 0.000 2.489 385 K HA -0.008 4.307 4.320 -0.009 0.000 0.278 385 K C 0.830 177.644 176.600 0.356 0.000 1.000 385 K CA 0.284 56.749 56.287 0.297 0.000 1.012 385 K CB 0.994 33.620 32.500 0.210 0.000 0.903 385 K HN 0.156 nan 8.250 nan 0.000 0.485 386 K N 0.687 121.228 120.400 0.236 0.000 2.167 386 K HA -0.083 4.232 4.320 -0.009 0.000 0.203 386 K C 0.374 176.993 176.600 0.032 0.000 1.052 386 K CA 0.604 56.950 56.287 0.098 0.000 0.956 386 K CB 0.140 32.656 32.500 0.028 0.000 0.735 386 K HN 0.479 nan 8.250 nan 0.000 0.451 387 D N 1.366 121.807 120.400 0.068 0.000 2.339 387 D HA 0.042 4.677 4.640 -0.009 0.000 0.241 387 D C -1.705 174.649 176.300 0.090 0.000 1.183 387 D CA -2.542 51.490 54.000 0.053 0.000 0.859 387 D CB 1.373 42.202 40.800 0.049 0.000 1.067 387 D HN -0.118 nan 8.370 nan 0.000 0.484 388 P HA -0.167 nan 4.420 nan 0.000 0.219 388 P C 0.768 178.144 177.300 0.127 0.000 1.146 388 P CA 1.049 64.225 63.100 0.127 0.000 0.808 388 P CB 0.332 32.096 31.700 0.106 0.000 0.779 389 K N -0.571 119.885 120.400 0.092 0.000 2.439 389 K HA -0.053 4.262 4.320 -0.009 0.000 0.197 389 K C 2.142 178.794 176.600 0.085 0.000 1.041 389 K CA 0.806 57.143 56.287 0.083 0.000 0.970 389 K CB -0.030 32.505 32.500 0.059 0.000 0.773 389 K HN 0.282 nan 8.250 nan 0.000 0.479 390 Q N -0.227 119.631 119.800 0.096 0.000 2.350 390 Q HA 0.064 4.399 4.340 -0.009 0.000 0.225 390 Q C 0.233 176.304 176.000 0.117 0.000 0.878 390 Q CA -0.180 55.680 55.803 0.096 0.000 0.935 390 Q CB 0.678 29.471 28.738 0.091 0.000 1.099 390 Q HN 0.128 nan 8.270 nan 0.000 0.527 391 R N 1.545 122.134 120.500 0.148 0.000 2.537 391 R HA 0.044 4.379 4.340 -0.009 0.000 0.280 391 R C -0.409 175.971 176.300 0.134 0.000 1.058 391 R CA -0.238 55.970 56.100 0.179 0.000 1.057 391 R CB 0.315 30.770 30.300 0.257 0.000 0.973 391 R HN -0.020 nan 8.270 nan 0.000 0.438 392 L N 4.838 126.118 121.223 0.095 0.000 2.584 392 L HA 0.066 4.401 4.340 -0.009 0.000 0.272 392 L C 1.171 177.981 176.870 -0.101 0.000 1.195 392 L CA 2.215 57.061 54.840 0.010 0.000 0.920 392 L CB 0.721 42.777 42.059 -0.006 0.000 1.173 392 L HN 0.986 nan 8.230 nan 0.000 0.489 393 G N 2.703 111.397 108.800 -0.176 0.000 2.194 393 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.236 393 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.236 393 G C 0.867 175.859 174.900 0.154 0.000 0.987 393 G CA 0.317 45.214 45.100 -0.338 0.000 0.635 393 G HN 1.151 nan 8.290 nan 0.000 0.520 394 G N 0.504 109.409 108.800 0.176 0.000 2.511 394 G HA2 0.441 4.396 3.960 -0.009 0.000 0.217 394 G HA3 0.441 4.396 3.960 -0.009 0.000 0.217 394 G C 1.211 176.201 174.900 0.150 0.000 1.133 394 G CA 1.332 46.560 45.100 0.214 0.000 0.792 394 G HN 1.226 nan 8.290 nan 0.000 0.539 395 G N 0.253 109.116 108.800 0.105 0.000 2.485 395 G HA2 0.299 4.253 3.960 -0.009 0.000 0.260 395 G HA3 0.299 4.253 3.960 -0.009 0.000 0.260 395 G C 1.528 176.478 174.900 0.083 0.000 1.459 395 G CA 0.779 45.926 45.100 0.078 0.000 1.060 395 G HN 0.444 nan 8.290 nan 0.000 0.546 396 S N -1.300 114.435 115.700 0.058 0.000 2.489 396 S HA -0.019 4.446 4.470 -0.009 0.000 0.228 396 S C 1.633 176.265 174.600 0.054 0.000 0.995 396 S CA 1.435 59.667 58.200 0.054 0.000 0.934 396 S CB -0.021 63.200 63.200 0.036 0.000 0.771 396 S HN 0.536 nan 8.310 nan 0.000 0.522 397 E N 1.086 121.311 120.200 0.042 0.000 2.299 397 E HA 0.162 4.506 4.350 -0.009 0.000 0.193 397 E C 0.787 177.403 176.600 0.027 0.000 0.998 397 E CA 0.513 56.924 56.400 0.018 0.000 0.851 397 E CB -0.202 29.491 29.700 -0.011 0.000 0.795 397 E HN 0.496 nan 8.360 nan 0.000 0.492 398 D N -0.751 119.697 120.400 0.081 0.000 3.528 398 D HA -0.370 4.265 4.640 -0.009 0.000 0.163 398 D C 1.219 177.476 176.300 -0.072 0.000 1.069 398 D CA 2.187 56.307 54.000 0.199 0.000 1.082 398 D CB -1.249 39.749 40.800 0.331 0.000 0.538 398 D HN 0.119 nan 8.370 nan 0.000 0.579 399 A N -0.517 122.295 122.820 -0.014 0.000 1.958 399 A HA -0.242 4.072 4.320 -0.009 0.000 0.221 399 A C 1.974 179.313 177.584 -0.408 0.000 1.178 399 A CA 3.148 54.950 52.037 -0.392 0.000 0.642 399 A CB -0.564 18.371 19.000 -0.108 0.000 0.816 399 A HN 0.483 nan 8.150 nan 0.000 0.453 400 K N -0.247 120.008 120.400 -0.242 0.000 2.160 400 K HA -0.172 4.143 4.320 -0.009 0.000 0.206 400 K C 1.949 178.425 176.600 -0.207 0.000 1.047 400 K CA 1.647 57.795 56.287 -0.231 0.000 0.930 400 K CB -0.185 32.241 32.500 -0.123 0.000 0.720 400 K HN 0.735 nan 8.250 nan 0.000 0.450 401 E N 0.051 120.138 120.200 -0.189 0.000 2.106 401 E HA -0.127 4.217 4.350 -0.009 0.000 0.192 401 E C 1.752 178.284 176.600 -0.113 0.000 0.984 401 E CA 0.952 57.277 56.400 -0.124 0.000 0.806 401 E CB 0.043 29.678 29.700 -0.109 0.000 0.750 401 E HN 0.264 nan 8.360 nan 0.000 0.458 402 I N 0.321 120.733 120.570 -0.264 0.000 2.353 402 I HA -0.240 3.925 4.170 -0.009 0.000 0.248 402 I C 2.408 178.512 176.117 -0.021 0.000 1.119 402 I CA 0.730 61.929 61.300 -0.169 0.000 1.417 402 I CB -0.083 37.658 38.000 -0.431 0.000 1.078 402 I HN 0.166 nan 8.210 nan 0.000 0.421 403 M N -0.322 119.089 119.600 -0.315 0.000 2.213 403 M HA -0.240 4.235 4.480 -0.009 0.000 0.263 403 M C 2.130 178.524 176.300 0.156 0.000 1.062 403 M CA 1.578 56.627 55.300 -0.419 0.000 1.105 403 M CB -0.248 31.695 32.600 -1.095 0.000 1.385 403 M HN 0.109 nan 8.290 nan 0.000 0.417 404 Q N -0.251 119.604 119.800 0.091 0.000 2.482 404 Q HA -0.008 4.327 4.340 -0.009 0.000 0.209 404 Q C 0.359 176.490 176.000 0.219 0.000 0.961 404 Q CA 0.476 56.368 55.803 0.149 0.000 0.945 404 Q CB -0.162 28.608 28.738 0.054 0.000 1.012 404 Q HN 0.317 nan 8.270 nan 0.000 0.515 405 H N 0.509 119.722 119.070 0.239 0.000 2.683 405 H HA 0.040 4.591 4.556 -0.008 0.000 0.339 405 H C 0.976 176.455 175.328 0.252 0.000 1.081 405 H CA 0.342 56.527 56.048 0.228 0.000 1.432 405 H CB 0.786 30.691 29.762 0.237 0.000 1.462 405 H HN 0.314 nan 8.280 nan 0.000 0.557 406 R N 3.901 124.329 120.500 -0.121 0.000 2.241 406 R HA -0.155 4.179 4.340 -0.009 0.000 0.224 406 R C 1.464 177.848 176.300 0.139 0.000 1.101 406 R CA 1.123 57.228 56.100 0.008 0.000 0.995 406 R CB -0.533 29.705 30.300 -0.103 0.000 0.870 406 R HN 0.493 nan 8.270 nan 0.000 0.463 407 F N 1.297 121.369 119.950 0.203 0.000 2.202 407 F HA -0.084 4.438 4.527 -0.009 0.000 0.301 407 F C 0.917 176.606 175.800 -0.184 0.000 1.082 407 F CA 1.345 59.314 58.000 -0.052 0.000 1.313 407 F CB -0.006 38.851 39.000 -0.239 0.000 1.024 407 F HN -0.054 nan 8.300 nan 0.000 0.495 408 F N -0.539 119.544 119.950 0.222 0.000 2.639 408 F HA 0.334 4.855 4.527 -0.009 0.000 0.300 408 F C 1.982 177.784 175.800 0.003 0.000 1.109 408 F CA 0.075 58.127 58.000 0.087 0.000 1.335 408 F CB -0.598 38.625 39.000 0.372 0.000 1.014 408 F HN 0.041 nan 8.300 nan 0.000 0.537 409 A N 0.716 123.604 122.820 0.113 0.000 1.929 409 A HA -0.285 4.029 4.320 -0.009 0.000 0.221 409 A C 2.483 180.079 177.584 0.020 0.000 1.211 409 A CA 2.296 54.371 52.037 0.063 0.000 0.657 409 A CB -1.377 17.625 19.000 0.004 0.000 0.827 409 A HN 0.452 nan 8.150 nan 0.000 0.462 410 G N -1.784 106.995 108.800 -0.036 0.000 2.985 410 G HA2 0.324 4.279 3.960 -0.009 0.000 0.209 410 G HA3 0.324 4.279 3.960 -0.009 0.000 0.209 410 G C 0.447 175.290 174.900 -0.095 0.000 1.165 410 G CA -0.129 44.937 45.100 -0.057 0.000 0.776 410 G HN 0.343 nan 8.290 nan 0.000 0.541 411 I N 2.166 122.638 120.570 -0.163 0.000 2.396 411 I HA 0.146 4.311 4.170 -0.009 0.000 0.289 411 I C -0.051 175.794 176.117 -0.452 0.000 1.056 411 I CA -0.553 60.517 61.300 -0.382 0.000 1.365 411 I CB 1.190 38.766 38.000 -0.707 0.000 1.407 411 I HN -0.279 nan 8.210 nan 0.000 0.509 412 V N 7.426 127.152 119.914 -0.313 0.000 2.368 412 V HA 0.062 4.177 4.120 -0.009 0.000 0.266 412 V C 0.622 176.560 176.094 -0.260 0.000 1.045 412 V CA -0.299 61.836 62.300 -0.274 0.000 0.899 412 V CB 0.746 32.328 31.823 -0.402 0.000 1.006 412 V HN 0.771 nan 8.190 nan 0.000 0.470 413 W N 1.828 123.092 121.300 -0.059 0.000 2.519 413 W HA -0.071 4.583 4.660 -0.009 0.000 0.266 413 W C 2.246 178.788 176.519 0.039 0.000 1.253 413 W CA 0.500 57.843 57.345 -0.003 0.000 1.274 413 W CB 0.041 29.491 29.460 -0.017 0.000 1.114 413 W HN 0.548 nan 8.180 nan 0.000 0.596 414 Q N -0.293 119.583 119.800 0.127 0.000 2.119 414 Q HA -0.176 4.159 4.340 -0.009 0.000 0.201 414 Q C 1.688 177.813 176.000 0.208 0.000 0.972 414 Q CA 1.887 57.751 55.803 0.101 0.000 0.847 414 Q CB -0.545 28.188 28.738 -0.008 0.000 0.903 414 Q HN 0.490 nan 8.270 nan 0.000 0.433 415 H N -1.526 117.610 119.070 0.110 0.000 2.423 415 H HA -0.042 4.509 4.556 -0.009 0.000 0.297 415 H C 1.913 177.322 175.328 0.134 0.000 1.075 415 H CA 0.826 56.930 56.048 0.093 0.000 1.342 415 H CB 0.390 30.178 29.762 0.043 0.000 1.395 415 H HN 0.064 nan 8.280 nan 0.000 0.530 416 V N 0.768 120.828 119.914 0.244 0.000 2.255 416 V HA -0.344 3.771 4.120 -0.009 0.000 0.247 416 V C 2.080 178.416 176.094 0.404 0.000 1.051 416 V CA 2.139 64.594 62.300 0.260 0.000 1.018 416 V CB -0.792 31.142 31.823 0.185 0.000 0.641 416 V HN 0.454 nan 8.190 nan 0.000 0.445 417 Y N 1.116 121.558 120.300 0.236 0.000 2.207 417 Y HA -0.238 4.308 4.550 -0.008 0.000 0.287 417 Y C 2.386 178.212 175.900 -0.123 0.000 1.156 417 Y CA 2.067 60.189 58.100 0.036 0.000 1.182 417 Y CB -0.010 38.458 38.460 0.013 0.000 0.979 417 Y HN 0.335 nan 8.280 nan 0.000 0.521 418 E N 0.144 120.483 120.200 0.232 0.000 2.494 418 E HA -0.037 4.308 4.350 -0.009 0.000 0.193 418 E C 0.244 176.846 176.600 0.003 0.000 1.074 418 E CA 0.216 56.682 56.400 0.110 0.000 0.867 418 E CB 0.083 29.888 29.700 0.175 0.000 0.924 418 E HN 0.323 nan 8.360 nan 0.000 0.502 419 K N -0.702 119.711 120.400 0.021 0.000 3.209 419 K HA -0.275 4.039 4.320 -0.009 0.000 0.289 419 K C 0.750 177.451 176.600 0.170 0.000 1.191 419 K CA 0.553 56.859 56.287 0.031 0.000 0.851 419 K CB -0.789 31.523 32.500 -0.313 0.000 1.242 419 K HN -0.055 nan 8.250 nan 0.000 0.480 420 K N 0.482 120.969 120.400 0.145 0.000 2.211 420 K HA 0.016 4.330 4.320 -0.009 0.000 0.203 420 K C 0.395 177.060 176.600 0.108 0.000 1.050 420 K CA 0.684 57.015 56.287 0.073 0.000 0.945 420 K CB 0.111 32.578 32.500 -0.055 0.000 0.732 420 K HN 0.105 nan 8.250 nan 0.000 0.451 421 L N 0.715 122.073 121.223 0.224 0.000 2.426 421 L HA 0.057 4.392 4.340 -0.009 0.000 0.271 421 L C 0.059 176.990 176.870 0.102 0.000 1.169 421 L CA 0.525 55.490 54.840 0.209 0.000 0.836 421 L CB 1.142 43.428 42.059 0.379 0.000 1.112 421 L HN -0.127 nan 8.230 nan 0.000 0.465 422 S N 4.435 120.073 115.700 -0.104 0.000 2.448 422 S HA 0.277 4.741 4.470 -0.009 0.000 0.279 422 S C -2.215 171.978 174.600 -0.678 0.000 1.195 422 S CA -0.916 57.118 58.200 -0.277 0.000 1.051 422 S CB 0.327 63.396 63.200 -0.218 0.000 0.948 422 S HN 0.360 nan 8.310 nan 0.000 0.493 423 P HA 0.151 nan 4.420 nan 0.000 0.267 423 P C -1.906 174.935 177.300 -0.765 0.000 1.209 423 P CA -1.134 61.237 63.100 -1.214 0.000 0.763 423 P CB 0.164 31.415 31.700 -0.748 0.000 0.816 424 P HA 0.107 nan 4.420 nan 0.000 0.253 424 P C -0.556 176.622 177.300 -0.203 0.000 1.260 424 P CA 0.479 63.323 63.100 -0.426 0.000 0.800 424 P CB 0.014 31.455 31.700 -0.431 0.000 1.162 425 F N 0.196 119.917 119.950 -0.383 0.000 2.630 425 F HA 0.468 4.989 4.527 -0.010 0.000 0.325 425 F C -1.188 174.472 175.800 -0.234 0.000 1.184 425 F CA -1.436 56.407 58.000 -0.261 0.000 1.011 425 F CB 1.642 40.488 39.000 -0.257 0.000 1.268 425 F HN -0.428 nan 8.300 nan 0.000 0.480 426 K N 7.708 127.581 120.400 -0.878 0.000 2.213 426 K HA 0.541 4.855 4.320 -0.009 0.000 0.270 426 K C -2.718 173.136 176.600 -1.243 0.000 1.002 426 K CA -2.029 53.756 56.287 -0.837 0.000 0.868 426 K CB 1.361 33.614 32.500 -0.411 0.000 1.093 426 K HN 0.295 nan 8.250 nan 0.000 0.454 427 P HA -0.022 nan 4.420 nan 0.000 0.264 427 P C -0.898 176.373 177.300 -0.047 0.000 1.193 427 P CA 0.014 62.820 63.100 -0.490 0.000 0.763 427 P CB 0.597 32.165 31.700 -0.220 0.000 0.810 428 Q N 1.994 121.952 119.800 0.263 0.000 3.041 428 Q HA 0.157 4.492 4.340 -0.009 0.000 0.372 428 Q C -0.136 175.943 176.000 0.131 0.000 1.241 428 Q CA -0.372 55.518 55.803 0.146 0.000 1.010 428 Q CB -0.081 28.748 28.738 0.152 0.000 1.467 428 Q HN 0.311 nan 8.270 nan 0.000 0.462 429 V N -1.018 118.980 119.914 0.141 0.000 2.470 429 V HA 0.169 4.284 4.120 -0.009 0.000 0.276 429 V C 1.438 177.554 176.094 0.036 0.000 1.040 429 V CA -0.155 62.193 62.300 0.080 0.000 1.008 429 V CB 0.515 32.407 31.823 0.115 0.000 0.990 429 V HN 0.373 nan 8.190 nan 0.000 0.477 430 T N 2.644 117.207 114.554 0.015 0.000 2.643 430 T HA -0.000 4.345 4.350 -0.009 0.000 0.256 430 T C 1.088 175.789 174.700 0.002 0.000 1.061 430 T CA 1.051 63.155 62.100 0.007 0.000 1.163 430 T CB -0.503 68.367 68.868 0.002 0.000 0.865 430 T HN 1.035 nan 8.240 nan 0.000 0.407 431 S N 1.019 116.714 115.700 -0.009 0.000 2.713 431 S HA 0.337 4.802 4.470 -0.009 0.000 0.277 431 S C 0.850 175.416 174.600 -0.057 0.000 1.168 431 S CA -0.906 57.275 58.200 -0.031 0.000 0.994 431 S CB 1.028 64.204 63.200 -0.040 0.000 1.054 431 S HN 0.299 nan 8.310 nan 0.000 0.555 432 E N 0.468 120.578 120.200 -0.150 0.000 2.427 432 E HA -0.010 4.335 4.350 -0.009 0.000 0.196 432 E C 0.850 177.242 176.600 -0.346 0.000 1.028 432 E CA 0.937 57.162 56.400 -0.293 0.000 0.864 432 E CB -0.359 28.945 29.700 -0.661 0.000 0.813 432 E HN 0.804 nan 8.360 nan 0.000 0.514 433 T N 0.109 114.511 114.554 -0.254 0.000 3.069 433 T HA 0.015 4.360 4.350 -0.009 0.000 0.252 433 T C 0.432 175.100 174.700 -0.052 0.000 1.053 433 T CA -0.391 61.596 62.100 -0.188 0.000 0.964 433 T CB 0.269 69.046 68.868 -0.152 0.000 1.005 433 T HN -0.099 nan 8.240 nan 0.000 0.532 434 D N 3.855 124.252 120.400 -0.006 0.000 2.368 434 D HA 0.029 4.663 4.640 -0.009 0.000 0.268 434 D C 0.831 177.190 176.300 0.099 0.000 1.298 434 D CA 0.400 54.415 54.000 0.024 0.000 0.938 434 D CB 0.670 41.478 40.800 0.013 0.000 1.101 434 D HN 0.328 nan 8.370 nan 0.000 0.509 435 T N 0.480 115.086 114.554 0.087 0.000 3.269 435 T HA 0.138 4.483 4.350 -0.009 0.000 0.269 435 T C 1.381 176.182 174.700 0.170 0.000 0.993 435 T CA -0.628 61.594 62.100 0.204 0.000 0.909 435 T CB -0.104 68.816 68.868 0.087 0.000 1.115 435 T HN 0.438 nan 8.240 nan 0.000 0.543 436 R N -0.147 120.328 120.500 -0.042 0.000 2.189 436 R HA 0.046 4.381 4.340 -0.009 0.000 0.218 436 R C 0.944 177.018 176.300 -0.376 0.000 1.074 436 R CA 0.848 56.837 56.100 -0.185 0.000 0.991 436 R CB -0.917 29.208 30.300 -0.292 0.000 0.883 436 R HN 0.482 nan 8.270 nan 0.000 0.457 437 Y N -0.152 119.972 120.300 -0.294 0.000 2.490 437 Y HA 0.218 4.763 4.550 -0.009 0.000 0.281 437 Y C 0.050 175.260 175.900 -1.150 0.000 1.174 437 Y CA -0.684 56.765 58.100 -1.084 0.000 1.295 437 Y CB 0.211 38.263 38.460 -0.679 0.000 1.062 437 Y HN -0.095 nan 8.280 nan 0.000 0.522 438 F N -0.046 119.757 119.950 -0.244 0.000 2.440 438 F HA 0.227 4.752 4.527 -0.003 0.000 0.328 438 F C 0.404 176.300 175.800 0.160 0.000 1.070 438 F CA -1.475 56.537 58.000 0.021 0.000 1.011 438 F CB 0.566 39.644 39.000 0.130 0.000 1.226 438 F HN -0.237 nan 8.300 nan 0.000 0.491 439 D N 1.169 121.868 120.400 0.498 0.000 2.424 439 D HA 0.019 4.654 4.640 -0.009 0.000 0.244 439 D C 0.937 177.370 176.300 0.222 0.000 1.134 439 D CA 0.498 54.718 54.000 0.367 0.000 0.881 439 D CB 0.748 41.755 40.800 0.344 0.000 1.191 439 D HN 0.562 nan 8.370 nan 0.000 0.445 440 E N 2.078 122.351 120.200 0.122 0.000 2.153 440 E HA -0.230 4.115 4.350 -0.009 0.000 0.194 440 E C 1.558 178.149 176.600 -0.015 0.000 0.988 440 E CA 0.970 57.410 56.400 0.066 0.000 0.811 440 E CB 0.067 29.797 29.700 0.050 0.000 0.746 440 E HN 0.699 nan 8.360 nan 0.000 0.466 441 E N 0.242 120.342 120.200 -0.166 0.000 2.204 441 E HA -0.167 4.178 4.350 -0.009 0.000 0.194 441 E C 1.525 177.994 176.600 -0.219 0.000 0.989 441 E CA 1.005 57.249 56.400 -0.260 0.000 0.824 441 E CB -0.286 29.168 29.700 -0.410 0.000 0.756 441 E HN 0.306 nan 8.360 nan 0.000 0.477 442 F N 1.558 121.570 119.950 0.103 0.000 2.274 442 F HA 0.007 4.526 4.527 -0.014 0.000 0.288 442 F C 2.783 178.627 175.800 0.072 0.000 1.069 442 F CA 0.778 58.833 58.000 0.092 0.000 1.343 442 F CB -0.606 38.466 39.000 0.120 0.000 1.089 442 F HN 0.042 nan 8.300 nan 0.000 0.517 443 T N -0.472 114.236 114.554 0.258 0.000 2.760 443 T HA -0.220 4.124 4.350 -0.009 0.000 0.269 443 T C 1.501 176.262 174.700 0.101 0.000 1.047 443 T CA 1.064 63.257 62.100 0.156 0.000 1.139 443 T CB -0.804 68.151 68.868 0.145 0.000 0.855 443 T HN 0.217 nan 8.240 nan 0.000 0.471 444 A N 0.806 123.680 122.820 0.090 0.000 3.019 444 A HA 0.386 4.700 4.320 -0.009 0.000 0.262 444 A C 1.121 178.746 177.584 0.068 0.000 1.509 444 A CA 0.009 52.084 52.037 0.064 0.000 1.159 444 A CB -0.883 18.144 19.000 0.045 0.000 1.042 444 A HN 0.569 nan 8.150 nan 0.000 0.641 445 Q N -2.084 117.764 119.800 0.080 0.000 2.224 445 Q HA -0.265 4.070 4.340 -0.009 0.000 0.189 445 Q C 0.515 176.571 176.000 0.092 0.000 0.639 445 Q CA 1.954 57.804 55.803 0.079 0.000 1.436 445 Q CB -1.091 27.682 28.738 0.059 0.000 1.626 445 Q HN 0.846 nan 8.270 nan 0.000 0.768 467 P HA 0.102 nan 4.420 nan 0.000 0.276 467 P C -0.572 176.852 177.300 0.207 0.000 1.261 467 P CA -0.310 62.844 63.100 0.091 0.000 0.800 467 P CB 0.729 32.391 31.700 -0.063 0.000 1.066 468 H N -0.294 118.829 119.070 0.089 0.000 2.652 468 H HA 0.314 4.864 4.556 -0.010 0.000 0.349 468 H C -0.911 174.502 175.328 0.142 0.000 1.099 468 H CA 0.006 56.148 56.048 0.156 0.000 1.417 468 H CB 0.007 29.826 29.762 0.096 0.000 1.457 468 H HN 0.104 nan 8.280 nan 0.000 0.568 469 F N 6.092 125.652 119.950 -0.650 0.000 2.313 469 F HA 0.294 4.817 4.527 -0.006 0.000 0.369 469 F C -1.992 173.592 175.800 -0.360 0.000 1.109 469 F CA -2.859 54.906 58.000 -0.392 0.000 1.132 469 F CB 0.894 39.658 39.000 -0.394 0.000 1.291 469 F HN 0.526 nan 8.300 nan 0.000 0.496 470 P HA -0.021 nan 4.420 nan 0.000 0.264 470 P C -0.061 177.335 177.300 0.159 0.000 1.193 470 P CA 0.506 63.687 63.100 0.136 0.000 0.763 470 P CB 0.443 32.212 31.700 0.114 0.000 0.810 471 Q N 0.538 120.449 119.800 0.186 0.000 2.481 471 Q HA -0.251 4.083 4.340 -0.009 0.000 0.258 471 Q C 0.570 176.679 176.000 0.181 0.000 0.961 471 Q CA 0.672 56.575 55.803 0.166 0.000 1.121 471 Q CB -2.160 26.651 28.738 0.121 0.000 1.503 471 Q HN 0.558 nan 8.270 nan 0.000 0.544 472 F N 1.369 121.353 119.950 0.057 0.000 2.234 472 F HA -0.013 4.509 4.527 -0.009 0.000 0.296 472 F C 0.983 176.808 175.800 0.041 0.000 1.089 472 F CA 0.729 58.745 58.000 0.025 0.000 1.343 472 F CB 0.391 39.368 39.000 -0.038 0.000 1.040 472 F HN -0.012 nan 8.300 nan 0.000 0.498 473 D N 0.206 120.721 120.400 0.191 0.000 2.443 473 D HA 0.022 4.656 4.640 -0.009 0.000 0.239 473 D C -1.192 175.211 176.300 0.173 0.000 1.136 473 D CA 0.946 55.050 54.000 0.174 0.000 0.879 473 D CB 0.895 41.828 40.800 0.222 0.000 1.195 473 D HN 0.252 nan 8.370 nan 0.000 0.443 474 Y N -0.295 120.016 120.300 0.018 0.000 2.521 474 Y HA 0.242 4.786 4.550 -0.010 0.000 0.328 474 Y C -1.696 174.269 175.900 0.108 0.000 1.151 474 Y CA -0.512 57.599 58.100 0.019 0.000 1.054 474 Y CB 1.418 39.838 38.460 -0.066 0.000 1.338 474 Y HN 0.231 nan 8.280 nan 0.000 0.453 475 S N 3.426 118.710 115.700 -0.694 0.000 2.538 475 S HA 0.845 5.310 4.470 -0.009 0.000 0.288 475 S C -0.831 173.210 174.600 -0.931 0.000 1.108 475 S CA -0.442 57.459 58.200 -0.499 0.000 0.971 475 S CB 1.636 64.797 63.200 -0.065 0.000 1.041 475 S HN 0.948 nan 8.310 nan 0.000 0.483 476 A N 2.346 124.790 122.820 -0.627 0.000 2.462 476 A HA 0.589 4.904 4.320 -0.009 0.000 0.243 476 A C 0.763 178.214 177.584 -0.222 0.000 1.076 476 A CA -0.078 51.739 52.037 -0.366 0.000 0.773 476 A CB 0.122 18.998 19.000 -0.206 0.000 1.010 476 A HN 0.704 nan 8.150 nan 0.000 0.493 477 S N -0.001 115.629 115.700 -0.117 0.000 3.161 477 S HA 0.723 5.188 4.470 -0.009 0.000 0.214 477 S C 0.576 175.156 174.600 -0.033 0.000 1.105 477 S CA 0.245 58.408 58.200 -0.062 0.000 1.369 477 S CB 0.499 63.685 63.200 -0.023 0.000 0.959 477 S HN 1.030 nan 8.310 nan 0.000 0.572 478 S N 0.000 115.693 115.700 -0.011 0.000 2.498 478 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 478 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 478 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 478 S HN 0.000 nan 8.310 nan 0.000 0.517