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 3cqw_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 AQMIXXXXXX XXXXXXXXXX ERRPHFPQFD 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 0.000 176.170 176.300 -0.217 0.000 0.893 144 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 144 R CB 0.000 30.241 30.300 -0.099 0.000 0.687 145 V N 1.830 121.558 119.914 -0.310 0.000 2.483 145 V HA 0.676 3.934 4.120 -1.438 0.000 0.295 145 V C 0.625 176.277 176.094 -0.738 0.000 1.035 145 V CA 0.004 61.959 62.300 -0.575 0.000 0.896 145 V CB 1.738 33.082 31.823 -0.799 0.000 0.986 145 V HN 0.533 nan 8.190 nan 0.000 0.447 146 T N 1.438 115.602 114.554 -0.650 0.000 2.804 146 T HA 0.425 3.912 4.350 -1.438 0.000 0.290 146 T C 0.825 175.458 174.700 -0.111 0.000 1.099 146 T CA -0.882 60.995 62.100 -0.371 0.000 1.011 146 T CB 1.444 70.255 68.868 -0.094 0.000 1.291 146 T HN 0.209 nan 8.240 nan 0.000 0.523 147 M N 1.122 120.868 119.600 0.242 0.000 2.267 147 M HA -0.023 3.594 4.480 -1.438 0.000 0.263 147 M C 1.225 177.770 176.300 0.408 0.000 1.063 147 M CA 1.244 56.812 55.300 0.448 0.000 1.090 147 M CB -1.572 31.226 32.600 0.329 0.000 1.392 147 M HN 0.592 nan 8.290 nan 0.000 0.422 148 N N 0.486 119.292 118.700 0.176 0.000 2.461 148 N HA -0.037 3.841 4.740 -1.438 0.000 0.188 148 N C 0.902 176.383 175.510 -0.049 0.000 1.134 148 N CA 0.392 53.498 53.050 0.093 0.000 0.878 148 N CB 0.056 38.565 38.487 0.037 0.000 0.972 148 N HN 0.322 nan 8.380 nan 0.000 0.456 149 E N -0.370 119.725 120.200 -0.175 0.000 2.502 149 E HA 0.161 3.648 4.350 -1.438 0.000 0.194 149 E C -0.574 175.509 176.600 -0.860 0.000 1.062 149 E CA 0.291 56.346 56.400 -0.575 0.000 0.867 149 E CB 0.101 29.280 29.700 -0.869 0.000 0.888 149 E HN 0.221 nan 8.360 nan 0.000 0.510 150 F N -0.465 119.417 119.950 -0.114 0.000 2.588 150 F HA 0.434 4.796 4.527 -0.275 0.000 0.314 150 F C 0.285 175.859 175.800 -0.375 0.000 1.069 150 F CA -1.247 56.604 58.000 -0.249 0.000 0.931 150 F CB 1.619 40.418 39.000 -0.336 0.000 1.260 150 F HN -0.342 nan 8.300 nan 0.000 0.465 151 E N 0.431 120.511 120.200 -0.201 0.000 2.214 151 E HA 0.397 3.885 4.350 -1.438 0.000 0.274 151 E C -1.768 174.573 176.600 -0.433 0.000 0.977 151 E CA -0.826 55.450 56.400 -0.206 0.000 0.827 151 E CB 1.530 31.203 29.700 -0.045 0.000 1.130 151 E HN 0.423 nan 8.360 nan 0.000 0.394 152 Y N 1.749 122.115 120.300 0.111 0.000 2.335 152 Y HA 0.259 3.955 4.550 -1.423 0.000 0.338 152 Y C 0.596 176.533 175.900 0.061 0.000 0.977 152 Y CA -0.400 57.750 58.100 0.083 0.000 1.114 152 Y CB 0.839 39.343 38.460 0.073 0.000 1.182 152 Y HN 0.397 nan 8.280 nan 0.000 0.463 153 L N 1.567 122.866 121.223 0.127 0.000 2.588 153 L HA 0.358 3.835 4.340 -1.438 0.000 0.194 153 L C -0.067 176.832 176.870 0.047 0.000 1.070 153 L CA 0.168 55.052 54.840 0.074 0.000 0.852 153 L CB 0.405 42.493 42.059 0.048 0.000 1.199 153 L HN 0.318 nan 8.230 nan 0.000 0.486 154 K N 1.227 121.634 120.400 0.011 0.000 2.501 154 K HA 0.402 3.860 4.320 -1.438 0.000 0.252 154 K C -1.573 175.020 176.600 -0.012 0.000 0.934 154 K CA -0.707 55.575 56.287 -0.008 0.000 0.797 154 K CB 3.274 35.736 32.500 -0.063 0.000 1.270 154 K HN -0.133 nan 8.250 nan 0.000 0.431 155 L N 3.763 125.005 121.223 0.032 0.000 2.418 155 L HA 0.134 3.612 4.340 -1.438 0.000 0.274 155 L C 0.617 177.502 176.870 0.025 0.000 1.135 155 L CA 0.418 55.284 54.840 0.044 0.000 0.870 155 L CB 0.124 42.245 42.059 0.104 0.000 1.154 155 L HN 0.700 nan 8.230 nan 0.000 0.462 156 L N 4.706 125.899 121.223 -0.051 0.000 2.556 156 L HA 0.468 3.945 4.340 -1.438 0.000 0.226 156 L C 0.835 177.683 176.870 -0.037 0.000 1.089 156 L CA 0.280 55.066 54.840 -0.091 0.000 0.864 156 L CB -0.086 41.841 42.059 -0.221 0.000 1.067 156 L HN 0.805 nan 8.230 nan 0.000 0.477 157 G N 0.474 109.118 108.800 -0.260 0.000 2.596 157 G HA2 0.397 3.494 3.960 -1.438 0.000 0.296 157 G HA3 0.397 3.494 3.960 -1.438 0.000 0.296 157 G C -1.777 172.782 174.900 -0.568 0.000 1.513 157 G CA -0.481 44.219 45.100 -0.667 0.000 0.851 157 G HN -0.128 nan 8.290 nan 0.000 0.548 158 K N 1.167 121.090 120.400 -0.796 0.000 2.651 158 K HA 0.587 4.045 4.320 -1.438 0.000 0.259 158 K C 0.009 176.508 176.600 -0.169 0.000 1.017 158 K CA -0.271 55.843 56.287 -0.288 0.000 0.897 158 K CB 1.180 33.642 32.500 -0.063 0.000 1.262 158 K HN 0.989 nan 8.250 nan 0.000 0.460 159 G N 0.298 109.016 108.800 -0.137 0.000 2.990 159 G HA2 0.221 3.318 3.960 -1.438 0.000 0.208 159 G HA3 0.221 3.318 3.960 -1.438 0.000 0.208 159 G C 0.858 175.637 174.900 -0.201 0.000 1.334 159 G CA 0.082 45.092 45.100 -0.149 0.000 1.024 159 G HN 0.568 nan 8.290 nan 0.000 0.574 160 T N -2.071 112.247 114.554 -0.393 0.000 2.904 160 T HA -0.005 3.482 4.350 -1.438 0.000 0.267 160 T C 1.872 176.419 174.700 -0.254 0.000 1.059 160 T CA 1.411 63.303 62.100 -0.347 0.000 1.137 160 T CB -0.422 68.227 68.868 -0.365 0.000 0.879 160 T HN 0.293 nan 8.240 nan 0.000 0.467 161 F N 1.775 121.735 119.950 0.018 0.000 2.416 161 F HA 0.497 4.160 4.527 -1.440 0.000 0.296 161 F C 1.774 177.570 175.800 -0.008 0.000 1.099 161 F CA -0.007 58.000 58.000 0.011 0.000 1.427 161 F CB -0.109 38.907 39.000 0.027 0.000 1.079 161 F HN 0.589 nan 8.300 nan 0.000 0.536 162 G N 0.236 109.098 108.800 0.103 0.000 2.393 162 G HA2 0.443 3.540 3.960 -1.438 0.000 0.264 162 G HA3 0.443 3.540 3.960 -1.438 0.000 0.264 162 G C -1.849 173.053 174.900 0.005 0.000 1.221 162 G CA -0.850 44.282 45.100 0.052 0.000 0.912 162 G HN 0.113 nan 8.290 nan 0.000 0.483 163 K N -1.616 118.785 120.400 0.001 0.000 2.556 163 K HA 0.757 4.214 4.320 -1.438 0.000 0.274 163 K C -1.796 174.803 176.600 -0.001 0.000 0.966 163 K CA -0.937 55.334 56.287 -0.027 0.000 0.865 163 K CB 2.258 34.742 32.500 -0.026 0.000 1.444 163 K HN 0.623 nan 8.250 nan 0.000 0.433 164 V N 2.145 122.049 119.914 -0.016 0.000 2.588 164 V HA 0.532 3.789 4.120 -1.438 0.000 0.304 164 V C -0.659 175.443 176.094 0.013 0.000 1.042 164 V CA -0.720 61.596 62.300 0.025 0.000 0.877 164 V CB 1.409 33.262 31.823 0.050 0.000 0.996 164 V HN 0.679 nan 8.190 nan 0.000 0.425 165 I N 4.448 125.044 120.570 0.044 0.000 2.498 165 I HA 0.362 3.669 4.170 -1.438 0.000 0.290 165 I C -0.684 175.435 176.117 0.004 0.000 1.032 165 I CA -0.975 60.352 61.300 0.044 0.000 1.073 165 I CB 2.144 40.235 38.000 0.152 0.000 1.251 165 I HN 0.439 nan 8.210 nan 0.000 0.426 166 L N 8.592 129.753 121.223 -0.104 0.000 2.562 166 L HA 0.260 3.737 4.340 -1.438 0.000 0.271 166 L C -0.144 176.692 176.870 -0.057 0.000 1.167 166 L CA 0.486 55.200 54.840 -0.210 0.000 0.917 166 L CB 0.342 42.151 42.059 -0.416 0.000 1.187 166 L HN 0.431 nan 8.230 nan 0.000 0.482 167 V N 2.611 122.524 119.914 -0.002 0.000 3.113 167 V HA 0.701 3.958 4.120 -1.438 0.000 0.316 167 V C -0.653 175.502 176.094 0.103 0.000 1.125 167 V CA -1.092 61.211 62.300 0.004 0.000 1.026 167 V CB 1.900 33.660 31.823 -0.105 0.000 1.080 167 V HN 0.804 nan 8.190 nan 0.000 0.444 168 K N 1.261 121.671 120.400 0.017 0.000 2.397 168 K HA 0.426 3.883 4.320 -1.438 0.000 0.253 168 K C -0.739 175.856 176.600 -0.008 0.000 0.932 168 K CA -0.435 55.740 56.287 -0.186 0.000 0.795 168 K CB 2.089 34.313 32.500 -0.459 0.000 1.159 168 K HN 1.019 nan 8.250 nan 0.000 0.424 169 E N 3.950 124.182 120.200 0.054 0.000 2.223 169 E HA 0.055 3.542 4.350 -1.438 0.000 0.282 169 E C 0.104 176.600 176.600 -0.173 0.000 1.046 169 E CA -0.057 56.321 56.400 -0.037 0.000 0.857 169 E CB 0.895 30.706 29.700 0.186 0.000 1.055 169 E HN 0.532 nan 8.360 nan 0.000 0.409 170 K N 2.985 123.232 120.400 -0.255 0.000 2.063 170 K HA -0.184 3.274 4.320 -1.438 0.000 0.208 170 K C 1.760 178.273 176.600 -0.145 0.000 1.048 170 K CA 1.504 57.681 56.287 -0.182 0.000 0.928 170 K CB -0.073 32.319 32.500 -0.181 0.000 0.713 170 K HN 0.540 nan 8.250 nan 0.000 0.442 171 A N 0.917 123.644 122.820 -0.156 0.000 2.119 171 A HA -0.097 3.361 4.320 -1.438 0.000 0.217 171 A C 1.990 179.539 177.584 -0.059 0.000 1.153 171 A CA 1.812 53.789 52.037 -0.100 0.000 0.692 171 A CB -0.435 18.505 19.000 -0.100 0.000 0.799 171 A HN 0.490 nan 8.150 nan 0.000 0.458 172 T N -6.507 108.017 114.554 -0.051 0.000 2.958 172 T HA 0.421 3.909 4.350 -1.438 0.000 0.256 172 T C 1.437 176.102 174.700 -0.059 0.000 0.983 172 T CA 1.062 63.149 62.100 -0.022 0.000 0.924 172 T CB 0.225 69.118 68.868 0.042 0.000 1.136 172 T HN 1.592 nan 8.240 nan 0.000 0.506 173 G N 2.045 110.777 108.800 -0.114 0.000 2.168 173 G HA2 -0.276 2.822 3.960 -1.438 0.000 0.263 173 G HA3 -0.276 2.822 3.960 -1.438 0.000 0.263 173 G C 0.123 174.839 174.900 -0.306 0.000 0.977 173 G CA 0.105 45.092 45.100 -0.189 0.000 0.659 173 G HN 0.694 nan 8.290 nan 0.000 0.533 174 R N -0.839 119.515 120.500 -0.242 0.000 2.459 174 R HA 0.574 4.051 4.340 -1.438 0.000 0.281 174 R C -0.538 175.444 176.300 -0.531 0.000 1.050 174 R CA -0.488 55.419 56.100 -0.323 0.000 1.055 174 R CB 0.590 30.741 30.300 -0.248 0.000 1.045 174 R HN 0.227 nan 8.270 nan 0.000 0.495 175 Y N 1.456 121.523 120.300 -0.389 0.000 2.387 175 Y HA 0.370 4.071 4.550 -1.415 0.000 0.336 175 Y C -0.472 175.153 175.900 -0.459 0.000 1.067 175 Y CA -0.205 57.731 58.100 -0.273 0.000 1.114 175 Y CB 1.193 39.569 38.460 -0.141 0.000 1.208 175 Y HN 0.426 nan 8.280 nan 0.000 0.458 176 Y N -0.240 120.190 120.300 0.215 0.000 2.655 176 Y HA 0.704 4.388 4.550 -1.444 0.000 0.336 176 Y C -0.595 175.371 175.900 0.109 0.000 1.154 176 Y CA -1.826 56.390 58.100 0.193 0.000 1.055 176 Y CB 1.355 39.921 38.460 0.176 0.000 1.295 176 Y HN 0.571 nan 8.280 nan 0.000 0.465 177 A N 2.136 125.167 122.820 0.351 0.000 2.292 177 A HA 0.682 4.140 4.320 -1.438 0.000 0.319 177 A C -0.816 176.879 177.584 0.185 0.000 1.206 177 A CA -0.587 51.584 52.037 0.223 0.000 0.835 177 A CB 0.468 19.644 19.000 0.294 0.000 1.164 177 A HN 0.762 nan 8.150 nan 0.000 0.505 178 M N 3.499 123.168 119.600 0.115 0.000 2.114 178 M HA 0.305 3.922 4.480 -1.438 0.000 0.332 178 M C -0.297 176.062 176.300 0.098 0.000 1.014 178 M CA -0.400 54.950 55.300 0.085 0.000 0.956 178 M CB 0.735 33.345 32.600 0.017 0.000 1.551 178 M HN 0.726 nan 8.290 nan 0.000 0.427 179 K N 6.077 126.560 120.400 0.139 0.000 2.312 179 K HA 0.428 3.885 4.320 -1.438 0.000 0.287 179 K C -1.469 175.146 176.600 0.024 0.000 1.062 179 K CA -0.197 56.171 56.287 0.134 0.000 0.934 179 K CB 0.547 33.214 32.500 0.280 0.000 1.027 179 K HN 0.738 nan 8.250 nan 0.000 0.478 180 I N 6.736 127.294 120.570 -0.020 0.000 2.382 180 I HA 0.244 3.552 4.170 -1.438 0.000 0.286 180 I C -0.695 175.364 176.117 -0.097 0.000 1.002 180 I CA -0.757 60.479 61.300 -0.106 0.000 1.135 180 I CB 1.233 39.186 38.000 -0.079 0.000 1.288 180 I HN 0.434 nan 8.210 nan 0.000 0.448 181 L N 6.364 127.484 121.223 -0.172 0.000 2.329 181 L HA 0.484 3.962 4.340 -1.438 0.000 0.279 181 L C -0.223 176.541 176.870 -0.177 0.000 1.014 181 L CA -1.014 53.745 54.840 -0.135 0.000 0.814 181 L CB 1.350 43.316 42.059 -0.155 0.000 1.257 181 L HN 0.453 nan 8.230 nan 0.000 0.424 182 K N 2.746 123.083 120.400 -0.105 0.000 2.338 182 K HA 0.134 3.591 4.320 -1.438 0.000 0.290 182 K C 0.596 177.130 176.600 -0.111 0.000 1.069 182 K CA -0.297 55.925 56.287 -0.109 0.000 0.941 182 K CB 0.960 33.427 32.500 -0.055 0.000 1.023 182 K HN 0.429 nan 8.250 nan 0.000 0.477 183 K N 2.491 122.799 120.400 -0.154 0.000 2.074 183 K HA -0.286 3.171 4.320 -1.438 0.000 0.209 183 K C 1.896 178.491 176.600 -0.008 0.000 1.048 183 K CA 2.123 58.353 56.287 -0.095 0.000 0.926 183 K CB 0.085 32.545 32.500 -0.067 0.000 0.713 183 K HN 0.740 nan 8.250 nan 0.000 0.444 184 E N 0.981 121.167 120.200 -0.023 0.000 2.072 184 E HA -0.153 3.335 4.350 -1.438 0.000 0.191 184 E C 1.925 178.533 176.600 0.013 0.000 0.985 184 E CA 1.347 57.746 56.400 -0.002 0.000 0.801 184 E CB -0.206 29.486 29.700 -0.013 0.000 0.750 184 E HN 0.006 nan 8.360 nan 0.000 0.452 185 V N 1.617 121.539 119.914 0.014 0.000 2.427 185 V HA -0.222 3.035 4.120 -1.438 0.000 0.248 185 V C 2.521 178.652 176.094 0.062 0.000 1.051 185 V CA 1.200 63.529 62.300 0.048 0.000 1.048 185 V CB -0.431 31.431 31.823 0.065 0.000 0.666 185 V HN 0.354 nan 8.190 nan 0.000 0.456 186 I N -0.097 120.492 120.570 0.032 0.000 2.286 186 I HA -0.163 3.144 4.170 -1.438 0.000 0.248 186 I C 2.439 178.562 176.117 0.010 0.000 1.115 186 I CA 1.465 62.768 61.300 0.004 0.000 1.392 186 I CB -1.017 36.976 38.000 -0.012 0.000 1.065 186 I HN 0.177 nan 8.210 nan 0.000 0.418 187 V N 1.089 121.024 119.914 0.034 0.000 2.379 187 V HA -0.169 3.088 4.120 -1.438 0.000 0.245 187 V C 2.748 178.843 176.094 0.002 0.000 1.044 187 V CA 1.613 63.923 62.300 0.017 0.000 1.036 187 V CB -0.845 30.989 31.823 0.018 0.000 0.664 187 V HN 0.431 nan 8.190 nan 0.000 0.453 188 A N -0.726 122.104 122.820 0.017 0.000 1.898 188 A HA -0.132 3.325 4.320 -1.438 0.000 0.216 188 A C 2.118 179.720 177.584 0.030 0.000 1.181 188 A CA 1.287 53.337 52.037 0.022 0.000 0.620 188 A CB -0.250 18.768 19.000 0.031 0.000 0.819 188 A HN 0.383 nan 8.150 nan 0.000 0.442 189 K N -0.572 119.856 120.400 0.047 0.000 2.444 189 K HA 0.024 3.482 4.320 -1.438 0.000 0.193 189 K C -0.323 176.276 176.600 -0.002 0.000 1.024 189 K CA 0.429 56.762 56.287 0.077 0.000 1.077 189 K CB -0.053 32.568 32.500 0.202 0.000 0.833 189 K HN 0.532 nan 8.250 nan 0.000 0.517 190 D N 1.343 121.714 120.400 -0.047 0.000 2.835 190 D HA -0.124 3.654 4.640 -1.438 0.000 0.230 190 D C -0.236 175.929 176.300 -0.225 0.000 1.130 190 D CA 0.407 54.343 54.000 -0.106 0.000 0.738 190 D CB -0.156 40.593 40.800 -0.085 0.000 1.090 190 D HN 0.203 nan 8.370 nan 0.000 0.433 191 E N -0.341 119.724 120.200 -0.225 0.000 2.451 191 E HA 0.080 3.567 4.350 -1.438 0.000 0.194 191 E C 1.927 178.432 176.600 -0.158 0.000 1.027 191 E CA -0.028 56.179 56.400 -0.321 0.000 0.914 191 E CB 0.707 30.118 29.700 -0.482 0.000 1.054 191 E HN 0.272 nan 8.360 nan 0.000 0.461 192 V N 1.060 120.923 119.914 -0.085 0.000 2.244 192 V HA -0.231 3.027 4.120 -1.438 0.000 0.244 192 V C 2.429 178.563 176.094 0.068 0.000 1.042 192 V CA 2.084 64.422 62.300 0.064 0.000 1.006 192 V CB -0.722 31.123 31.823 0.037 0.000 0.641 192 V HN 0.292 nan 8.190 nan 0.000 0.446 193 A N -1.014 121.788 122.820 -0.031 0.000 1.940 193 A HA -0.271 3.186 4.320 -1.438 0.000 0.219 193 A C 1.983 179.628 177.584 0.102 0.000 1.176 193 A CA 2.104 54.148 52.037 0.012 0.000 0.631 193 A CB -0.933 18.044 19.000 -0.038 0.000 0.814 193 A HN 0.766 nan 8.150 nan 0.000 0.446 194 H N -1.099 117.965 119.070 -0.010 0.000 2.353 194 H HA -0.095 3.598 4.556 -1.439 0.000 0.300 194 H C 2.292 177.640 175.328 0.032 0.000 1.090 194 H CA 1.363 57.396 56.048 -0.025 0.000 1.327 194 H CB -0.037 29.662 29.762 -0.104 0.000 1.383 194 H HN 0.474 nan 8.280 nan 0.000 0.508 195 T N 1.097 115.769 114.554 0.198 0.000 2.788 195 T HA -0.106 3.381 4.350 -1.438 0.000 0.268 195 T C 2.156 177.048 174.700 0.320 0.000 1.044 195 T CA 0.850 63.105 62.100 0.258 0.000 1.139 195 T CB -0.167 68.824 68.868 0.205 0.000 0.867 195 T HN 0.208 nan 8.240 nan 0.000 0.454 196 L N 0.603 121.986 121.223 0.267 0.000 2.056 196 L HA -0.078 3.400 4.340 -1.438 0.000 0.207 196 L C 2.945 179.892 176.870 0.128 0.000 1.078 196 L CA 1.090 56.070 54.840 0.234 0.000 0.749 196 L CB -1.234 40.948 42.059 0.205 0.000 0.901 196 L HN 0.240 nan 8.230 nan 0.000 0.433 197 T N -0.590 114.028 114.554 0.108 0.000 2.665 197 T HA -0.296 3.192 4.350 -1.438 0.000 0.268 197 T C 1.786 176.501 174.700 0.025 0.000 1.035 197 T CA 1.962 64.096 62.100 0.056 0.000 1.151 197 T CB -0.188 68.719 68.868 0.064 0.000 0.862 197 T HN 0.388 nan 8.240 nan 0.000 0.438 198 E N 0.737 120.968 120.200 0.052 0.000 2.077 198 E HA -0.199 3.288 4.350 -1.438 0.000 0.193 198 E C 2.249 178.731 176.600 -0.197 0.000 0.989 198 E CA 1.100 57.488 56.400 -0.020 0.000 0.800 198 E CB -0.125 29.569 29.700 -0.010 0.000 0.746 198 E HN 0.289 nan 8.360 nan 0.000 0.452 199 N N 0.670 119.323 118.700 -0.078 0.000 2.043 199 N HA -0.176 3.701 4.740 -1.438 0.000 0.193 199 N C 1.780 177.157 175.510 -0.221 0.000 1.037 199 N CA 1.609 54.580 53.050 -0.132 0.000 0.851 199 N CB -0.049 38.428 38.487 -0.017 0.000 1.027 199 N HN 0.108 nan 8.380 nan 0.000 0.422 200 R N -0.346 120.071 120.500 -0.139 0.000 2.073 200 R HA -0.040 3.438 4.340 -1.438 0.000 0.234 200 R C 2.182 178.364 176.300 -0.195 0.000 1.134 200 R CA 1.329 57.339 56.100 -0.149 0.000 0.952 200 R CB -0.586 29.668 30.300 -0.077 0.000 0.850 200 R HN 0.094 nan 8.270 nan 0.000 0.433 201 V N 1.692 121.491 119.914 -0.191 0.000 2.332 201 V HA -0.264 2.994 4.120 -1.438 0.000 0.248 201 V C 2.332 178.186 176.094 -0.400 0.000 1.055 201 V CA 1.762 63.903 62.300 -0.264 0.000 1.038 201 V CB -0.439 31.235 31.823 -0.247 0.000 0.651 201 V HN 0.289 nan 8.190 nan 0.000 0.450 202 L N -0.807 120.151 121.223 -0.443 0.000 2.046 202 L HA -0.232 3.246 4.340 -1.438 0.000 0.208 202 L C 2.686 179.327 176.870 -0.382 0.000 1.077 202 L CA 1.653 56.228 54.840 -0.441 0.000 0.747 202 L CB -0.586 41.219 42.059 -0.422 0.000 0.896 202 L HN 0.352 nan 8.230 nan 0.000 0.432 203 Q N -0.243 119.283 119.800 -0.457 0.000 2.084 203 Q HA -0.171 3.306 4.340 -1.438 0.000 0.202 203 Q C 1.722 177.535 176.000 -0.312 0.000 0.978 203 Q CA 1.393 56.822 55.803 -0.622 0.000 0.844 203 Q CB -0.058 28.273 28.738 -0.678 0.000 0.898 203 Q HN 0.494 nan 8.270 nan 0.000 0.426 204 N N 0.258 118.832 118.700 -0.209 0.000 2.422 204 N HA -0.025 3.852 4.740 -1.438 0.000 0.181 204 N C -0.054 175.446 175.510 -0.017 0.000 1.080 204 N CA 0.364 53.358 53.050 -0.092 0.000 0.893 204 N CB 0.368 38.803 38.487 -0.087 0.000 0.973 204 N HN 0.108 nan 8.380 nan 0.000 0.456 205 S N 0.812 116.484 115.700 -0.045 0.000 2.480 205 S HA 0.533 4.141 4.470 -1.438 0.000 0.286 205 S C -0.091 174.537 174.600 0.046 0.000 1.180 205 S CA -0.812 57.443 58.200 0.092 0.000 1.075 205 S CB 1.982 65.162 63.200 -0.032 0.000 0.996 205 S HN -0.059 nan 8.310 nan 0.000 0.487 206 R N 2.794 123.335 120.500 0.069 0.000 2.521 206 R HA 0.428 3.905 4.340 -1.438 0.000 0.295 206 R C -1.290 174.832 176.300 -0.296 0.000 1.183 206 R CA -0.319 55.736 56.100 -0.074 0.000 0.957 206 R CB 0.665 30.965 30.300 0.001 0.000 1.171 206 R HN 0.920 nan 8.270 nan 0.000 0.494 207 H N 3.652 122.466 119.070 -0.426 0.000 3.085 207 H HA 0.233 3.925 4.556 -1.439 0.000 0.356 207 H C -2.115 172.912 175.328 -0.501 0.000 1.178 207 H CA -1.418 54.293 56.048 -0.562 0.000 1.214 207 H CB 2.937 32.238 29.762 -0.768 0.000 1.881 207 H HN 0.109 nan 8.280 nan 0.000 0.538 208 P HA -0.062 nan 4.420 nan 0.000 0.222 208 P C 0.506 177.431 177.300 -0.626 0.000 1.147 208 P CA 0.978 63.519 63.100 -0.932 0.000 0.790 208 P CB 0.059 30.870 31.700 -1.481 0.000 0.780 209 F N -0.859 119.211 119.950 0.200 0.000 2.639 209 F HA 0.321 3.986 4.527 -1.438 0.000 0.302 209 F C 0.923 176.798 175.800 0.125 0.000 1.097 209 F CA -0.709 57.382 58.000 0.152 0.000 1.294 209 F CB -0.423 38.667 39.000 0.150 0.000 1.027 209 F HN -0.253 nan 8.300 nan 0.000 0.550 210 L N 0.307 121.650 121.223 0.201 0.000 2.313 210 L HA 0.384 3.862 4.340 -1.438 0.000 0.283 210 L C 0.406 177.368 176.870 0.153 0.000 1.013 210 L CA -0.732 54.225 54.840 0.196 0.000 0.816 210 L CB 1.484 43.604 42.059 0.100 0.000 1.236 210 L HN -0.150 nan 8.230 nan 0.000 0.419 211 T N 3.045 117.735 114.554 0.227 0.000 2.709 211 T HA 0.055 3.542 4.350 -1.438 0.000 0.269 211 T C 0.519 175.288 174.700 0.116 0.000 1.008 211 T CA 0.009 62.224 62.100 0.193 0.000 1.194 211 T CB 0.139 69.168 68.868 0.269 0.000 0.986 211 T HN 0.649 nan 8.240 nan 0.000 0.508 212 A N 4.158 127.030 122.820 0.085 0.000 2.363 212 A HA 0.571 4.028 4.320 -1.438 0.000 0.270 212 A C -0.001 177.617 177.584 0.057 0.000 1.121 212 A CA -0.677 51.387 52.037 0.045 0.000 0.800 212 A CB 0.333 19.359 19.000 0.044 0.000 1.052 212 A HN 0.741 nan 8.150 nan 0.000 0.493 213 L N 1.825 123.060 121.223 0.020 0.000 2.276 213 L HA 0.522 4.000 4.340 -1.438 0.000 0.286 213 L C 0.890 177.811 176.870 0.085 0.000 1.061 213 L CA 0.052 54.916 54.840 0.040 0.000 0.807 213 L CB 1.182 43.214 42.059 -0.045 0.000 1.177 213 L HN 0.853 nan 8.230 nan 0.000 0.429 214 K N 4.032 124.415 120.400 -0.029 0.000 2.161 214 K HA 0.202 3.659 4.320 -1.438 0.000 0.205 214 K C -0.783 175.612 176.600 -0.342 0.000 1.035 214 K CA 1.082 57.184 56.287 -0.310 0.000 0.970 214 K CB 0.098 32.179 32.500 -0.697 0.000 0.866 214 K HN 0.525 nan 8.250 nan 0.000 0.461 215 Y N -0.348 120.047 120.300 0.159 0.000 2.512 215 Y HA 0.531 4.308 4.550 -1.288 0.000 0.348 215 Y C -0.709 175.404 175.900 0.355 0.000 0.990 215 Y CA -1.213 57.049 58.100 0.270 0.000 1.033 215 Y CB 2.470 41.110 38.460 0.301 0.000 1.259 215 Y HN -0.196 nan 8.280 nan 0.000 0.461 216 S N 3.535 119.559 115.700 0.540 0.000 2.473 216 S HA 0.814 4.421 4.470 -1.438 0.000 0.307 216 S C -1.304 173.566 174.600 0.451 0.000 1.094 216 S CA -0.723 57.685 58.200 0.347 0.000 1.070 216 S CB 0.675 63.882 63.200 0.012 0.000 1.019 216 S HN 0.520 nan 8.310 nan 0.000 0.480 217 F N 0.398 120.542 119.950 0.325 0.000 2.668 217 F HA 0.701 4.436 4.527 -1.319 0.000 0.309 217 F C -1.110 174.774 175.800 0.141 0.000 1.117 217 F CA -1.129 57.021 58.000 0.251 0.000 0.951 217 F CB 1.152 40.239 39.000 0.145 0.000 1.323 217 F HN 0.542 nan 8.300 nan 0.000 0.451 218 Q N 1.037 120.939 119.800 0.169 0.000 2.399 218 Q HA 0.765 4.243 4.340 -1.438 0.000 0.276 218 Q C -1.136 174.951 176.000 0.145 0.000 1.098 218 Q CA -0.758 54.985 55.803 -0.101 0.000 0.827 218 Q CB 2.650 31.211 28.738 -0.296 0.000 1.386 218 Q HN 0.930 nan 8.270 nan 0.000 0.443 219 T N -2.764 111.835 114.554 0.075 0.000 2.844 219 T HA 0.214 3.702 4.350 -1.438 0.000 0.274 219 T C 1.304 176.109 174.700 0.175 0.000 0.991 219 T CA 0.126 62.351 62.100 0.209 0.000 0.983 219 T CB 0.267 69.316 68.868 0.303 0.000 1.310 219 T HN 0.842 nan 8.240 nan 0.000 0.596 220 H N 1.195 120.289 119.070 0.041 0.000 2.357 220 H HA -0.101 3.589 4.556 -1.442 0.000 0.296 220 H C 0.979 176.313 175.328 0.011 0.000 1.108 220 H CA 2.343 58.412 56.048 0.035 0.000 1.273 220 H CB -0.757 29.023 29.762 0.030 0.000 1.367 220 H HN 0.792 nan 8.280 nan 0.000 0.498 221 D N -0.747 119.329 120.400 -0.541 0.000 2.500 221 D HA 0.170 3.947 4.640 -1.438 0.000 0.217 221 D C 0.312 176.425 176.300 -0.312 0.000 1.159 221 D CA -0.362 53.367 54.000 -0.451 0.000 0.828 221 D CB 0.577 41.008 40.800 -0.615 0.000 1.039 221 D HN 0.230 nan 8.370 nan 0.000 0.512 222 R N 0.012 120.342 120.500 -0.284 0.000 2.725 222 R HA 0.635 4.112 4.340 -1.438 0.000 0.277 222 R C -0.978 175.043 176.300 -0.464 0.000 0.987 222 R CA -0.791 55.121 56.100 -0.312 0.000 0.901 222 R CB 2.457 32.617 30.300 -0.233 0.000 1.207 222 R HN -0.054 nan 8.270 nan 0.000 0.463 223 L N 1.529 122.392 121.223 -0.600 0.000 2.329 223 L HA 0.639 4.117 4.340 -1.438 0.000 0.279 223 L C -0.803 175.636 176.870 -0.717 0.000 1.014 223 L CA -0.857 53.463 54.840 -0.867 0.000 0.814 223 L CB 1.975 43.335 42.059 -1.165 0.000 1.257 223 L HN 0.613 nan 8.230 nan 0.000 0.424 224 C N 2.211 121.024 119.300 -0.812 0.000 2.609 224 C HA 0.635 4.233 4.460 -1.438 0.000 0.313 224 C C -0.684 173.947 174.990 -0.598 0.000 1.175 224 C CA -0.896 57.670 59.018 -0.753 0.000 1.434 224 C CB 1.325 28.395 27.740 -1.116 0.000 2.005 224 C HN 0.425 nan 8.230 nan 0.000 0.471 225 F N 1.759 121.665 119.950 -0.075 0.000 2.482 225 F HA 0.649 4.310 4.527 -1.443 0.000 0.331 225 F C 0.033 175.849 175.800 0.027 0.000 1.115 225 F CA -0.933 57.076 58.000 0.016 0.000 0.955 225 F CB 1.516 40.540 39.000 0.040 0.000 1.136 225 F HN 0.212 nan 8.300 nan 0.000 0.452 226 V N 5.239 125.311 119.914 0.264 0.000 2.378 226 V HA 0.546 3.804 4.120 -1.438 0.000 0.288 226 V C -0.163 175.980 176.094 0.082 0.000 1.016 226 V CA -0.494 61.882 62.300 0.126 0.000 0.840 226 V CB 1.204 33.091 31.823 0.106 0.000 0.994 226 V HN 0.752 nan 8.190 nan 0.000 0.431 227 M N 2.264 121.954 119.600 0.151 0.000 2.658 227 M HA 0.535 4.153 4.480 -1.438 0.000 0.295 227 M C -0.306 176.190 176.300 0.327 0.000 1.248 227 M CA -0.820 54.589 55.300 0.182 0.000 0.843 227 M CB 2.405 35.115 32.600 0.184 0.000 1.749 227 M HN 0.438 nan 8.290 nan 0.000 0.464 228 E N 1.035 121.427 120.200 0.320 0.000 2.502 228 E HA -0.073 3.414 4.350 -1.438 0.000 0.261 228 E C -1.337 175.481 176.600 0.364 0.000 0.974 228 E CA 0.323 56.942 56.400 0.365 0.000 0.936 228 E CB 0.414 30.255 29.700 0.235 0.000 0.926 228 E HN 0.326 nan 8.360 nan 0.000 0.459 229 Y N 2.308 122.744 120.300 0.226 0.000 2.402 229 Y HA 0.262 3.951 4.550 -1.434 0.000 0.333 229 Y C -0.354 175.659 175.900 0.189 0.000 1.076 229 Y CA -1.277 56.938 58.100 0.192 0.000 1.299 229 Y CB 0.466 39.017 38.460 0.152 0.000 1.197 229 Y HN 0.447 nan 8.280 nan 0.000 0.517 230 A N 6.587 129.372 122.820 -0.059 0.000 2.621 230 A HA 0.185 3.642 4.320 -1.438 0.000 0.329 230 A C 0.906 178.242 177.584 -0.413 0.000 1.458 230 A CA -0.351 51.592 52.037 -0.157 0.000 1.052 230 A CB -0.645 18.380 19.000 0.042 0.000 1.142 230 A HN 0.901 nan 8.150 nan 0.000 0.523 231 N N 2.938 121.225 118.700 -0.689 0.000 2.381 231 N HA -0.094 3.784 4.740 -1.438 0.000 0.182 231 N C 1.250 176.769 175.510 0.015 0.000 1.025 231 N CA 1.687 54.447 53.050 -0.485 0.000 0.888 231 N CB -0.493 37.840 38.487 -0.257 0.000 0.965 231 N HN 0.467 nan 8.380 nan 0.000 0.438 232 G N -0.881 107.866 108.800 -0.088 0.000 2.776 232 G HA2 0.348 3.445 3.960 -1.438 0.000 0.209 232 G HA3 0.348 3.445 3.960 -1.438 0.000 0.209 232 G C 0.809 175.603 174.900 -0.177 0.000 1.145 232 G CA 0.345 45.362 45.100 -0.138 0.000 0.791 232 G HN 0.756 nan 8.290 nan 0.000 0.530 233 G N -0.120 108.437 108.800 -0.405 0.000 2.697 233 G HA2 -0.225 2.872 3.960 -1.438 0.000 0.240 233 G HA3 -0.225 2.872 3.960 -1.438 0.000 0.240 233 G C -0.317 174.419 174.900 -0.274 0.000 1.346 233 G CA -0.245 44.381 45.100 -0.790 0.000 0.887 233 G HN 0.500 nan 8.290 nan 0.000 0.569 234 E N -0.215 119.867 120.200 -0.197 0.000 2.301 234 E HA 0.428 3.915 4.350 -1.438 0.000 0.275 234 E C 1.596 178.281 176.600 0.142 0.000 1.030 234 E CA -0.597 55.825 56.400 0.036 0.000 0.852 234 E CB 1.236 31.032 29.700 0.160 0.000 1.060 234 E HN 0.423 nan 8.360 nan 0.000 0.401 235 L N 2.110 123.429 121.223 0.160 0.000 2.129 235 L HA -0.225 3.253 4.340 -1.438 0.000 0.212 235 L C 2.165 179.175 176.870 0.234 0.000 1.087 235 L CA 1.004 55.977 54.840 0.222 0.000 0.757 235 L CB -0.363 41.770 42.059 0.123 0.000 0.896 235 L HN 0.664 nan 8.230 nan 0.000 0.434 236 F N 0.399 120.395 119.950 0.076 0.000 2.120 236 F HA -0.322 3.342 4.527 -1.439 0.000 0.300 236 F C 2.293 178.106 175.800 0.022 0.000 1.095 236 F CA 1.446 59.474 58.000 0.047 0.000 1.249 236 F CB -0.579 38.458 39.000 0.061 0.000 0.995 236 F HN -0.035 nan 8.300 nan 0.000 0.480 237 F N 0.695 120.490 119.950 -0.257 0.000 2.043 237 F HA -0.317 3.349 4.527 -1.435 0.000 0.297 237 F C 2.867 178.407 175.800 -0.433 0.000 1.121 237 F CA 2.448 60.198 58.000 -0.417 0.000 1.199 237 F CB -0.755 37.971 39.000 -0.456 0.000 0.968 237 F HN 0.039 nan 8.300 nan 0.000 0.478 238 H N -0.658 118.520 119.070 0.180 0.000 2.353 238 H HA -0.128 3.565 4.556 -1.439 0.000 0.300 238 H C 2.172 177.491 175.328 -0.015 0.000 1.090 238 H CA 1.758 57.868 56.048 0.105 0.000 1.327 238 H CB -0.722 29.099 29.762 0.098 0.000 1.383 238 H HN 0.312 nan 8.280 nan 0.000 0.508 239 L N 0.698 121.903 121.223 -0.029 0.000 2.270 239 L HA 0.008 3.485 4.340 -1.438 0.000 0.210 239 L C 2.183 178.879 176.870 -0.291 0.000 1.104 239 L CA 0.861 55.540 54.840 -0.269 0.000 0.804 239 L CB -0.261 41.553 42.059 -0.409 0.000 0.937 239 L HN -0.022 nan 8.230 nan 0.000 0.450 240 S N -0.566 114.888 115.700 -0.410 0.000 2.419 240 S HA -0.115 3.492 4.470 -1.438 0.000 0.233 240 S C 1.970 176.367 174.600 -0.339 0.000 1.016 240 S CA 1.105 59.031 58.200 -0.456 0.000 0.974 240 S CB -0.198 62.567 63.200 -0.725 0.000 0.786 240 S HN 0.455 nan 8.310 nan 0.000 0.492 241 R N 0.254 120.573 120.500 -0.302 0.000 2.237 241 R HA 0.216 3.693 4.340 -1.438 0.000 0.195 241 R C 1.640 177.874 176.300 -0.109 0.000 0.956 241 R CA 0.506 56.479 56.100 -0.211 0.000 1.029 241 R CB 0.211 30.378 30.300 -0.221 0.000 0.972 241 R HN 0.362 nan 8.270 nan 0.000 0.493 242 E N -0.535 119.617 120.200 -0.081 0.000 2.490 242 E HA 0.110 3.598 4.350 -1.438 0.000 0.209 242 E C 0.544 177.107 176.600 -0.061 0.000 0.971 242 E CA -0.124 56.261 56.400 -0.023 0.000 0.988 242 E CB 0.694 30.443 29.700 0.083 0.000 1.029 242 E HN 0.101 nan 8.360 nan 0.000 0.496 243 R N -0.331 120.092 120.500 -0.128 0.000 1.656 243 R HA -0.215 3.262 4.340 -1.438 0.000 0.093 243 R C -0.248 175.944 176.300 -0.180 0.000 0.929 243 R CA 1.715 57.729 56.100 -0.143 0.000 1.941 243 R CB -1.345 28.896 30.300 -0.098 0.000 0.482 243 R HN 0.167 nan 8.270 nan 0.000 0.706 244 V N -2.187 117.642 119.914 -0.141 0.000 3.114 244 V HA 0.781 4.039 4.120 -1.438 0.000 0.308 244 V C -0.516 175.578 176.094 -0.001 0.000 1.168 244 V CA -1.068 61.139 62.300 -0.154 0.000 1.015 244 V CB 1.818 33.592 31.823 -0.081 0.000 1.050 244 V HN 0.093 nan 8.190 nan 0.000 0.433 245 F N 1.807 121.762 119.950 0.007 0.000 2.397 245 F HA 0.749 4.413 4.527 -1.438 0.000 0.331 245 F C 1.227 177.028 175.800 0.003 0.000 1.090 245 F CA -0.652 57.358 58.000 0.017 0.000 1.065 245 F CB 1.674 40.720 39.000 0.076 0.000 1.184 245 F HN 0.925 nan 8.300 nan 0.000 0.499 246 S N 0.890 116.695 115.700 0.175 0.000 2.569 246 S HA 0.014 3.621 4.470 -1.438 0.000 0.274 246 S C 0.984 175.644 174.600 0.100 0.000 1.353 246 S CA -0.404 57.844 58.200 0.080 0.000 1.023 246 S CB 0.425 63.633 63.200 0.013 0.000 0.876 246 S HN 0.690 nan 8.310 nan 0.000 0.540 247 E N 0.993 121.239 120.200 0.077 0.000 2.097 247 E HA -0.210 3.278 4.350 -1.438 0.000 0.196 247 E C 1.225 177.852 176.600 0.046 0.000 1.000 247 E CA 1.675 58.145 56.400 0.116 0.000 0.804 247 E CB -0.244 29.514 29.700 0.096 0.000 0.740 247 E HN 0.686 nan 8.360 nan 0.000 0.454 248 D N 0.166 120.544 120.400 -0.036 0.000 2.117 248 D HA -0.126 3.652 4.640 -1.438 0.000 0.198 248 D C 1.935 178.184 176.300 -0.086 0.000 0.982 248 D CA 0.833 54.779 54.000 -0.089 0.000 0.828 248 D CB -0.196 40.540 40.800 -0.107 0.000 0.967 248 D HN 0.036 nan 8.370 nan 0.000 0.464 249 R N 0.574 121.001 120.500 -0.122 0.000 2.073 249 R HA -0.080 3.398 4.340 -1.438 0.000 0.234 249 R C 2.100 178.279 176.300 -0.202 0.000 1.134 249 R CA 1.537 57.462 56.100 -0.292 0.000 0.952 249 R CB -0.201 29.891 30.300 -0.347 0.000 0.850 249 R HN 0.098 nan 8.270 nan 0.000 0.433 250 A N 0.918 123.807 122.820 0.116 0.000 1.933 250 A HA -0.198 3.260 4.320 -1.438 0.000 0.218 250 A C 2.175 179.958 177.584 0.332 0.000 1.175 250 A CA 1.546 53.777 52.037 0.322 0.000 0.628 250 A CB -0.601 18.604 19.000 0.341 0.000 0.814 250 A HN 0.429 nan 8.150 nan 0.000 0.444 251 R N -1.647 119.015 120.500 0.271 0.000 2.075 251 R HA -0.127 3.350 4.340 -1.438 0.000 0.232 251 R C 1.994 178.463 176.300 0.283 0.000 1.126 251 R CA 1.696 57.980 56.100 0.307 0.000 0.963 251 R CB -0.477 29.757 30.300 -0.110 0.000 0.858 251 R HN 0.478 nan 8.270 nan 0.000 0.435 252 F N 0.604 120.520 119.950 -0.057 0.000 2.095 252 F HA -0.264 3.400 4.527 -1.439 0.000 0.298 252 F C 1.490 177.248 175.800 -0.070 0.000 1.104 252 F CA 1.621 59.528 58.000 -0.156 0.000 1.232 252 F CB -0.314 38.460 39.000 -0.377 0.000 0.987 252 F HN 0.027 nan 8.300 nan 0.000 0.475 253 Y N 0.492 120.900 120.300 0.179 0.000 2.263 253 Y HA 0.048 3.735 4.550 -1.437 0.000 0.292 253 Y C 2.719 178.649 175.900 0.050 0.000 1.130 253 Y CA 0.715 58.850 58.100 0.058 0.000 1.179 253 Y CB -1.510 37.056 38.460 0.176 0.000 0.998 253 Y HN 0.123 nan 8.280 nan 0.000 0.532 254 G N -0.212 108.805 108.800 0.363 0.000 2.446 254 G HA2 -0.253 2.844 3.960 -1.438 0.000 0.217 254 G HA3 -0.253 2.844 3.960 -1.438 0.000 0.217 254 G C 1.977 177.070 174.900 0.322 0.000 1.168 254 G CA 1.261 46.617 45.100 0.426 0.000 0.771 254 G HN 0.467 nan 8.290 nan 0.000 0.551 255 A N 0.904 123.856 122.820 0.220 0.000 1.883 255 A HA -0.060 3.398 4.320 -1.438 0.000 0.217 255 A C 2.187 179.780 177.584 0.015 0.000 1.186 255 A CA 1.970 53.979 52.037 -0.047 0.000 0.624 255 A CB -0.434 18.322 19.000 -0.408 0.000 0.822 255 A HN 0.471 nan 8.150 nan 0.000 0.444 256 E N -0.380 119.678 120.200 -0.236 0.000 2.077 256 E HA -0.160 3.328 4.350 -1.438 0.000 0.193 256 E C 1.944 178.517 176.600 -0.045 0.000 0.989 256 E CA 1.239 57.383 56.400 -0.427 0.000 0.800 256 E CB -0.332 28.735 29.700 -1.055 0.000 0.746 256 E HN 0.718 nan 8.360 nan 0.000 0.452 257 I N 0.804 121.387 120.570 0.022 0.000 2.179 257 I HA -0.263 3.045 4.170 -1.438 0.000 0.242 257 I C 2.453 178.659 176.117 0.149 0.000 1.088 257 I CA 0.845 62.197 61.300 0.086 0.000 1.357 257 I CB -0.311 37.758 38.000 0.115 0.000 1.051 257 I HN -0.033 nan 8.210 nan 0.000 0.409 258 V N 0.113 120.145 119.914 0.197 0.000 2.332 258 V HA -0.334 2.923 4.120 -1.438 0.000 0.248 258 V C 2.643 178.846 176.094 0.182 0.000 1.055 258 V CA 2.310 64.725 62.300 0.192 0.000 1.038 258 V CB -0.629 31.193 31.823 -0.001 0.000 0.651 258 V HN 0.503 nan 8.190 nan 0.000 0.450 259 S N -0.283 115.592 115.700 0.291 0.000 2.356 259 S HA -0.180 3.427 4.470 -1.438 0.000 0.223 259 S C 2.125 176.879 174.600 0.256 0.000 1.032 259 S CA 1.687 60.132 58.200 0.408 0.000 1.005 259 S CB -0.307 63.307 63.200 0.690 0.000 0.867 259 S HN 0.618 nan 8.310 nan 0.000 0.449 260 A N 1.342 124.217 122.820 0.090 0.000 1.898 260 A HA 0.109 3.566 4.320 -1.438 0.000 0.216 260 A C 2.260 179.774 177.584 -0.117 0.000 1.181 260 A CA 1.348 53.202 52.037 -0.304 0.000 0.620 260 A CB -0.796 18.142 19.000 -0.103 0.000 0.819 260 A HN 0.574 nan 8.150 nan 0.000 0.442 261 L N -0.557 120.631 121.223 -0.058 0.000 2.093 261 L HA -0.182 3.296 4.340 -1.438 0.000 0.208 261 L C 2.421 179.149 176.870 -0.236 0.000 1.085 261 L CA 1.722 56.433 54.840 -0.215 0.000 0.755 261 L CB -0.539 41.338 42.059 -0.304 0.000 0.904 261 L HN 0.506 nan 8.230 nan 0.000 0.435 262 D N -0.536 119.882 120.400 0.029 0.000 2.117 262 D HA -0.296 3.481 4.640 -1.438 0.000 0.197 262 D C 2.107 178.475 176.300 0.113 0.000 0.987 262 D CA 1.316 55.373 54.000 0.095 0.000 0.829 262 D CB -0.142 40.714 40.800 0.094 0.000 0.961 262 D HN 0.326 nan 8.370 nan 0.000 0.460 263 Y N 0.728 121.039 120.300 0.018 0.000 2.145 263 Y HA -0.129 3.558 4.550 -1.438 0.000 0.286 263 Y C 2.027 177.944 175.900 0.030 0.000 1.145 263 Y CA 1.578 59.706 58.100 0.047 0.000 1.148 263 Y CB -0.322 38.194 38.460 0.093 0.000 0.981 263 Y HN 0.026 nan 8.280 nan 0.000 0.507 264 L N -0.719 120.512 121.223 0.013 0.000 2.046 264 L HA -0.276 3.202 4.340 -1.438 0.000 0.208 264 L C 2.508 179.400 176.870 0.036 0.000 1.077 264 L CA 1.821 56.644 54.840 -0.028 0.000 0.747 264 L CB -0.819 41.308 42.059 0.115 0.000 0.896 264 L HN 0.404 nan 8.230 nan 0.000 0.432 265 H N -1.479 117.558 119.070 -0.055 0.000 2.276 265 H HA -0.123 3.570 4.556 -1.438 0.000 0.301 265 H C 2.514 177.807 175.328 -0.059 0.000 1.073 265 H CA 1.318 57.344 56.048 -0.036 0.000 1.311 265 H CB 0.185 29.967 29.762 0.034 0.000 1.379 265 H HN 0.221 nan 8.280 nan 0.000 0.494 266 S N -0.189 115.561 115.700 0.084 0.000 2.388 266 S HA -0.068 3.540 4.470 -1.438 0.000 0.223 266 S C 1.874 176.429 174.600 -0.075 0.000 1.034 266 S CA 0.847 59.055 58.200 0.015 0.000 0.963 266 S CB 0.173 63.395 63.200 0.036 0.000 0.827 266 S HN 0.435 nan 8.310 nan 0.000 0.481 267 E N 0.116 120.197 120.200 -0.200 0.000 2.201 267 E HA 0.103 3.591 4.350 -1.438 0.000 0.193 267 E C 1.216 177.636 176.600 -0.300 0.000 0.957 267 E CA 0.565 56.796 56.400 -0.281 0.000 0.858 267 E CB 0.100 29.524 29.700 -0.461 0.000 0.816 267 E HN 0.054 nan 8.360 nan 0.000 0.475 268 K N 0.247 120.436 120.400 -0.350 0.000 2.355 268 K HA 0.141 3.598 4.320 -1.438 0.000 0.198 268 K C -0.216 176.307 176.600 -0.129 0.000 1.039 268 K CA -0.128 56.010 56.287 -0.247 0.000 1.075 268 K CB 0.337 32.660 32.500 -0.296 0.000 0.870 268 K HN -0.050 nan 8.250 nan 0.000 0.540 269 N N 0.166 118.806 118.700 -0.099 0.000 2.758 269 N HA -0.159 3.719 4.740 -1.438 0.000 0.248 269 N C -1.243 174.230 175.510 -0.062 0.000 1.076 269 N CA 0.534 53.541 53.050 -0.070 0.000 0.696 269 N CB -1.573 36.874 38.487 -0.067 0.000 0.979 269 N HN -0.080 nan 8.380 nan 0.000 0.550 270 V N 0.341 120.236 119.914 -0.032 0.000 2.604 270 V HA 0.537 3.794 4.120 -1.438 0.000 0.305 270 V C 0.325 176.454 176.094 0.058 0.000 1.043 270 V CA -0.811 61.492 62.300 0.006 0.000 0.888 270 V CB 2.540 34.378 31.823 0.024 0.000 0.995 270 V HN -0.038 nan 8.190 nan 0.000 0.429 271 V N 4.696 124.617 119.914 0.011 0.000 2.398 271 V HA 0.249 3.506 4.120 -1.438 0.000 0.286 271 V C 0.308 176.473 176.094 0.119 0.000 1.026 271 V CA -0.277 62.037 62.300 0.022 0.000 0.868 271 V CB 1.353 33.120 31.823 -0.094 0.000 0.982 271 V HN 0.899 nan 8.190 nan 0.000 0.443 272 Y N 4.386 124.722 120.300 0.059 0.000 2.243 272 Y HA 0.003 3.690 4.550 -1.439 0.000 0.293 272 Y C 1.992 177.885 175.900 -0.011 0.000 1.124 272 Y CA 1.469 59.595 58.100 0.044 0.000 1.159 272 Y CB 0.099 38.577 38.460 0.030 0.000 1.008 272 Y HN 0.705 nan 8.280 nan 0.000 0.527 273 R N -1.274 119.227 120.500 0.001 0.000 3.870 273 R HA -0.267 3.211 4.340 -1.438 0.000 0.463 273 R C -0.060 176.150 176.300 -0.149 0.000 0.790 273 R CA 1.538 57.588 56.100 -0.082 0.000 1.576 273 R CB -1.903 28.342 30.300 -0.093 0.000 2.233 273 R HN 0.359 nan 8.270 nan 0.000 0.463 274 D N 0.403 120.638 120.400 -0.275 0.000 2.720 274 D HA 0.207 3.985 4.640 -1.438 0.000 0.285 274 D C -0.699 175.590 176.300 -0.018 0.000 1.359 274 D CA -0.412 53.451 54.000 -0.228 0.000 0.818 274 D CB 0.314 40.892 40.800 -0.370 0.000 1.108 274 D HN 0.012 nan 8.370 nan 0.000 0.474 275 L N 2.096 123.432 121.223 0.188 0.000 2.540 275 L HA 0.147 3.624 4.340 -1.438 0.000 0.276 275 L C 0.244 176.892 176.870 -0.370 0.000 1.212 275 L CA 1.111 55.989 54.840 0.064 0.000 0.893 275 L CB -0.061 42.035 42.059 0.061 0.000 1.138 275 L HN 0.189 nan 8.230 nan 0.000 0.491 276 K N 2.408 122.584 120.400 -0.372 0.000 2.658 276 K HA 0.251 3.709 4.320 -1.438 0.000 0.293 276 K C -0.090 176.417 176.600 -0.155 0.000 1.026 276 K CA -0.969 54.939 56.287 -0.633 0.000 0.871 276 K CB 0.407 32.336 32.500 -0.952 0.000 1.524 276 K HN 0.333 nan 8.250 nan 0.000 0.400 277 L N 0.666 121.905 121.223 0.026 0.000 2.083 277 L HA -0.157 3.320 4.340 -1.438 0.000 0.209 277 L C 1.709 178.653 176.870 0.125 0.000 1.083 277 L CA 1.641 56.569 54.840 0.148 0.000 0.752 277 L CB -0.422 41.816 42.059 0.299 0.000 0.899 277 L HN 0.746 nan 8.230 nan 0.000 0.433 278 E N 0.045 120.250 120.200 0.009 0.000 2.204 278 E HA -0.153 3.335 4.350 -1.438 0.000 0.195 278 E C 1.011 177.618 176.600 0.012 0.000 0.990 278 E CA 0.860 57.255 56.400 -0.010 0.000 0.821 278 E CB -0.051 29.547 29.700 -0.170 0.000 0.750 278 E HN 0.361 nan 8.360 nan 0.000 0.477 279 N N -0.212 118.471 118.700 -0.028 0.000 2.275 279 N HA 0.166 4.044 4.740 -1.438 0.000 0.236 279 N C -0.937 174.550 175.510 -0.038 0.000 1.154 279 N CA 0.058 53.090 53.050 -0.030 0.000 0.866 279 N CB 0.673 39.136 38.487 -0.040 0.000 1.093 279 N HN 0.060 nan 8.380 nan 0.000 0.515 280 L N 0.982 122.196 121.223 -0.015 0.000 2.318 280 L HA 0.495 3.972 4.340 -1.438 0.000 0.277 280 L C -0.012 176.854 176.870 -0.007 0.000 1.008 280 L CA -0.142 54.683 54.840 -0.024 0.000 0.846 280 L CB 1.207 43.250 42.059 -0.026 0.000 1.220 280 L HN -0.160 nan 8.230 nan 0.000 0.423 281 M N 3.383 122.982 119.600 -0.001 0.000 2.573 281 M HA 0.579 4.196 4.480 -1.438 0.000 0.309 281 M C -0.742 175.552 176.300 -0.011 0.000 1.202 281 M CA -0.667 54.635 55.300 0.002 0.000 0.975 281 M CB 2.252 34.874 32.600 0.037 0.000 1.600 281 M HN 0.380 nan 8.290 nan 0.000 0.479 282 L N 1.231 122.439 121.223 -0.024 0.000 2.346 282 L HA 0.379 3.857 4.340 -1.438 0.000 0.276 282 L C -0.442 176.423 176.870 -0.008 0.000 1.006 282 L CA -0.974 53.857 54.840 -0.014 0.000 0.817 282 L CB 1.639 43.662 42.059 -0.060 0.000 1.272 282 L HN 0.698 nan 8.230 nan 0.000 0.421 283 D N 1.636 122.063 120.400 0.045 0.000 2.478 283 D HA 0.078 3.856 4.640 -1.438 0.000 0.269 283 D C 0.837 177.124 176.300 -0.021 0.000 1.232 283 D CA -0.594 53.420 54.000 0.022 0.000 1.059 283 D CB 0.625 41.486 40.800 0.100 0.000 1.104 283 D HN 0.535 nan 8.370 nan 0.000 0.566 284 K N -0.949 119.437 120.400 -0.024 0.000 2.209 284 K HA -0.122 3.335 4.320 -1.438 0.000 0.204 284 K C 0.394 176.956 176.600 -0.063 0.000 1.048 284 K CA 1.239 57.501 56.287 -0.043 0.000 0.940 284 K CB -0.225 32.267 32.500 -0.013 0.000 0.729 284 K HN 0.245 nan 8.250 nan 0.000 0.451 285 D N 0.379 120.771 120.400 -0.012 0.000 2.340 285 D HA 0.050 3.827 4.640 -1.438 0.000 0.220 285 D C 0.916 177.107 176.300 -0.182 0.000 1.039 285 D CA 0.928 54.894 54.000 -0.056 0.000 0.866 285 D CB 0.676 41.526 40.800 0.084 0.000 0.913 285 D HN 0.529 nan 8.370 nan 0.000 0.523 286 G N 1.248 109.969 108.800 -0.133 0.000 2.136 286 G HA2 -0.219 2.878 3.960 -1.438 0.000 0.242 286 G HA3 -0.219 2.878 3.960 -1.438 0.000 0.242 286 G C 0.130 175.030 174.900 -0.000 0.000 0.989 286 G CA -0.283 44.746 45.100 -0.119 0.000 0.682 286 G HN 0.390 nan 8.290 nan 0.000 0.522 287 H N -0.246 118.935 119.070 0.185 0.000 2.482 287 H HA 0.368 4.061 4.556 -1.438 0.000 0.344 287 H C 1.168 176.594 175.328 0.164 0.000 1.151 287 H CA -0.517 55.682 56.048 0.252 0.000 1.300 287 H CB 1.017 30.966 29.762 0.311 0.000 1.494 287 H HN 0.044 nan 8.280 nan 0.000 0.542 288 I N 2.305 123.002 120.570 0.211 0.000 2.775 288 I HA -0.117 3.191 4.170 -1.438 0.000 0.290 288 I C 0.538 176.786 176.117 0.219 0.000 1.203 288 I CA 0.684 62.047 61.300 0.105 0.000 1.433 288 I CB 0.013 37.997 38.000 -0.028 0.000 1.354 288 I HN 0.274 nan 8.210 nan 0.000 0.579 289 K N 7.573 128.059 120.400 0.142 0.000 2.579 289 K HA 0.493 3.951 4.320 -1.438 0.000 0.250 289 K C -0.570 176.087 176.600 0.096 0.000 0.952 289 K CA -0.598 55.785 56.287 0.161 0.000 0.857 289 K CB 2.060 34.649 32.500 0.148 0.000 1.123 289 K HN 0.431 nan 8.250 nan 0.000 0.433 290 I N 2.997 123.627 120.570 0.099 0.000 2.496 290 I HA 0.065 3.372 4.170 -1.438 0.000 0.285 290 I C 1.024 177.132 176.117 -0.015 0.000 1.080 290 I CA 0.200 61.486 61.300 -0.023 0.000 1.404 290 I CB 0.706 38.644 38.000 -0.103 0.000 1.403 290 I HN 0.566 nan 8.210 nan 0.000 0.539 291 T N 0.304 114.738 114.554 -0.200 0.000 2.926 291 T HA 0.476 3.963 4.350 -1.438 0.000 0.289 291 T C -0.776 173.583 174.700 -0.568 0.000 1.054 291 T CA -0.789 61.150 62.100 -0.268 0.000 1.015 291 T CB 1.792 70.635 68.868 -0.041 0.000 1.167 291 T HN 0.636 nan 8.240 nan 0.000 0.526 292 D N -0.250 119.858 120.400 -0.488 0.000 3.916 292 D HA -0.117 3.661 4.640 -1.438 0.000 0.250 292 D C -0.670 175.324 176.300 -0.511 0.000 1.058 292 D CA 0.329 54.133 54.000 -0.326 0.000 1.130 292 D CB -1.607 39.086 40.800 -0.179 0.000 0.913 292 D HN 0.581 nan 8.370 nan 0.000 0.418 293 F N -0.230 119.695 119.950 -0.042 0.000 2.664 293 F HA 0.305 3.968 4.527 -1.441 0.000 0.303 293 F C 2.341 178.041 175.800 -0.166 0.000 1.092 293 F CA -0.007 57.943 58.000 -0.084 0.000 1.305 293 F CB 0.691 39.668 39.000 -0.039 0.000 1.054 293 F HN 0.429 nan 8.300 nan 0.000 0.565 294 G N 0.253 109.007 108.800 -0.077 0.000 2.443 294 G HA2 -0.132 2.966 3.960 -1.438 0.000 0.219 294 G HA3 -0.132 2.966 3.960 -1.438 0.000 0.219 294 G C 1.403 176.129 174.900 -0.291 0.000 1.131 294 G CA 0.450 45.484 45.100 -0.111 0.000 0.775 294 G HN 0.359 nan 8.290 nan 0.000 0.547 295 L N 0.655 121.661 121.223 -0.362 0.000 2.628 295 L HA 0.233 3.710 4.340 -1.438 0.000 0.229 295 L C 0.602 177.313 176.870 -0.266 0.000 1.137 295 L CA -0.824 53.778 54.840 -0.397 0.000 0.909 295 L CB -0.050 41.767 42.059 -0.403 0.000 1.137 295 L HN 0.082 nan 8.230 nan 0.000 0.470 296 C N 0.998 120.184 119.300 -0.190 0.000 2.676 296 C HA 0.103 3.700 4.460 -1.438 0.000 0.416 296 C C 0.959 175.922 174.990 -0.045 0.000 1.299 296 C CA -0.197 58.771 59.018 -0.084 0.000 2.048 296 C CB 0.360 28.125 27.740 0.042 0.000 2.713 296 C HN 0.187 nan 8.230 nan 0.000 0.624 297 K N 2.270 122.653 120.400 -0.029 0.000 2.185 297 K HA 0.381 3.838 4.320 -1.438 0.000 0.269 297 K C -0.169 176.413 176.600 -0.030 0.000 0.987 297 K CA 0.109 56.377 56.287 -0.032 0.000 0.865 297 K CB 0.595 33.063 32.500 -0.053 0.000 1.090 297 K HN 0.692 nan 8.250 nan 0.000 0.450 298 E N 1.090 121.271 120.200 -0.032 0.000 2.232 298 E HA 0.421 3.909 4.350 -1.438 0.000 0.265 298 E C 0.075 176.646 176.600 -0.048 0.000 1.001 298 E CA -0.442 55.936 56.400 -0.036 0.000 0.870 298 E CB 1.089 30.773 29.700 -0.028 0.000 1.175 298 E HN 0.756 nan 8.360 nan 0.000 0.407 299 G N 1.616 110.385 108.800 -0.050 0.000 2.249 299 G HA2 -0.225 2.873 3.960 -1.438 0.000 0.273 299 G HA3 -0.225 2.873 3.960 -1.438 0.000 0.273 299 G C -0.086 174.776 174.900 -0.063 0.000 1.036 299 G CA -0.185 44.884 45.100 -0.052 0.000 0.824 299 G HN 0.285 nan 8.290 nan 0.000 0.504 300 I N 0.571 121.095 120.570 -0.076 0.000 2.330 300 I HA 0.351 3.659 4.170 -1.438 0.000 0.286 300 I C 0.375 176.438 176.117 -0.090 0.000 1.025 300 I CA -0.483 60.760 61.300 -0.095 0.000 1.197 300 I CB 1.354 39.279 38.000 -0.125 0.000 1.358 300 I HN 0.062 nan 8.210 nan 0.000 0.467 301 K N 6.382 126.738 120.400 -0.073 0.000 2.274 301 K HA 0.272 3.729 4.320 -1.438 0.000 0.262 301 K C -0.396 176.175 176.600 -0.050 0.000 0.961 301 K CA -0.293 55.961 56.287 -0.056 0.000 0.833 301 K CB 1.387 33.861 32.500 -0.044 0.000 1.102 301 K HN 0.545 nan 8.250 nan 0.000 0.436 302 D N 1.975 122.352 120.400 -0.038 0.000 3.245 302 D HA -0.242 3.535 4.640 -1.438 0.000 0.196 302 D C 0.683 176.961 176.300 -0.037 0.000 1.370 302 D CA 1.751 55.738 54.000 -0.022 0.000 1.087 302 D CB -0.780 40.012 40.800 -0.012 0.000 0.612 302 D HN 0.828 nan 8.370 nan 0.000 0.704 303 G N 0.211 108.998 108.800 -0.022 0.000 3.279 303 G HA2 0.412 3.510 3.960 -1.438 0.000 0.230 303 G HA3 0.412 3.510 3.960 -1.438 0.000 0.230 303 G C 0.494 175.366 174.900 -0.045 0.000 1.230 303 G CA 0.860 45.945 45.100 -0.024 0.000 0.891 303 G HN 0.676 nan 8.290 nan 0.000 0.518 304 A N 0.536 123.319 122.820 -0.062 0.000 2.466 304 A HA 0.564 4.022 4.320 -1.438 0.000 0.238 304 A C 1.003 178.519 177.584 -0.113 0.000 1.074 304 A CA 0.623 52.613 52.037 -0.078 0.000 0.774 304 A CB 0.217 19.170 19.000 -0.078 0.000 1.015 304 A HN 0.606 nan 8.150 nan 0.000 0.498 305 T N -0.727 113.748 114.554 -0.132 0.000 2.949 305 T HA 0.782 4.269 4.350 -1.438 0.000 0.287 305 T C -0.161 174.373 174.700 -0.276 0.000 1.034 305 T CA -0.440 61.538 62.100 -0.202 0.000 1.018 305 T CB 1.301 70.073 68.868 -0.159 0.000 1.135 305 T HN 1.149 nan 8.240 nan 0.000 0.532 306 M N -0.622 118.691 119.600 -0.478 0.000 2.683 306 M HA 0.701 4.319 4.480 -1.438 0.000 0.274 306 M C -1.814 174.133 176.300 -0.588 0.000 1.272 306 M CA -1.103 53.889 55.300 -0.513 0.000 0.833 306 M CB 2.329 34.605 32.600 -0.540 0.000 1.708 306 M HN 0.607 nan 8.290 nan 0.000 0.463 310 C N 1.962 121.081 119.300 -0.301 0.000 3.318 310 C HA 1.074 4.671 4.460 -1.438 0.000 0.322 310 C C 0.173 174.968 174.990 -0.325 0.000 1.398 310 C CA 0.013 58.862 59.018 -0.281 0.000 1.339 310 C CB 1.409 29.081 27.740 -0.114 0.000 1.668 310 C HN 2.128 nan 8.230 nan 0.000 0.462 311 G N 0.712 109.354 108.800 -0.264 0.000 2.225 311 G HA2 0.435 3.533 3.960 -1.438 0.000 0.203 311 G HA3 0.435 3.533 3.960 -1.438 0.000 0.203 311 G C -0.805 173.992 174.900 -0.173 0.000 1.335 311 G CA 0.173 45.140 45.100 -0.223 0.000 1.183 311 G HN 1.462 nan 8.290 nan 0.000 0.488 312 T N 2.395 116.887 114.554 -0.103 0.000 2.881 312 T HA 0.606 4.094 4.350 -1.438 0.000 0.290 312 T C -1.779 172.940 174.700 0.031 0.000 1.000 312 T CA -0.556 61.528 62.100 -0.028 0.000 0.978 312 T CB 2.722 71.615 68.868 0.042 0.000 0.997 312 T HN 0.231 nan 8.240 nan 0.000 0.443 313 P HA -0.124 nan 4.420 nan 0.000 0.216 313 P C 1.071 178.455 177.300 0.140 0.000 1.157 313 P CA 1.199 64.298 63.100 -0.002 0.000 0.880 313 P CB 0.290 31.689 31.700 -0.502 0.000 0.791 314 E N -2.325 117.936 120.200 0.103 0.000 2.268 314 E HA -0.136 3.352 4.350 -1.438 0.000 0.195 314 E C 1.210 177.817 176.600 0.012 0.000 0.995 314 E CA 1.001 57.443 56.400 0.069 0.000 0.836 314 E CB -0.700 29.002 29.700 0.003 0.000 0.763 314 E HN 0.480 nan 8.360 nan 0.000 0.491 315 Y N -0.425 119.967 120.300 0.152 0.000 2.458 315 Y HA 0.242 3.930 4.550 -1.436 0.000 0.256 315 Y C 0.312 176.369 175.900 0.262 0.000 1.159 315 Y CA -0.429 57.806 58.100 0.224 0.000 1.261 315 Y CB 0.369 38.909 38.460 0.134 0.000 1.119 315 Y HN -0.118 nan 8.280 nan 0.000 0.524 316 L N 1.209 122.556 121.223 0.207 0.000 2.499 316 L HA 0.137 3.614 4.340 -1.438 0.000 0.273 316 L C 0.723 177.393 176.870 -0.334 0.000 1.195 316 L CA -0.417 54.374 54.840 -0.082 0.000 0.882 316 L CB 0.321 42.254 42.059 -0.209 0.000 1.133 316 L HN 0.124 nan 8.230 nan 0.000 0.483 317 A N 5.672 128.101 122.820 -0.651 0.000 2.351 317 A HA 0.371 3.829 4.320 -1.438 0.000 0.257 317 A C -1.572 175.445 177.584 -0.946 0.000 1.087 317 A CA -1.273 49.944 52.037 -1.367 0.000 0.798 317 A CB 0.239 18.730 19.000 -0.847 0.000 1.033 317 A HN 0.596 nan 8.150 nan 0.000 0.488 318 P HA -0.244 nan 4.420 nan 0.000 0.216 318 P C 1.351 178.410 177.300 -0.402 0.000 1.154 318 P CA 1.839 64.576 63.100 -0.606 0.000 0.865 318 P CB 0.091 31.469 31.700 -0.535 0.000 0.789 319 E N -0.282 119.706 120.200 -0.354 0.000 2.204 319 E HA -0.105 3.382 4.350 -1.438 0.000 0.195 319 E C 1.819 178.298 176.600 -0.202 0.000 0.990 319 E CA 1.249 57.528 56.400 -0.200 0.000 0.821 319 E CB -1.329 28.313 29.700 -0.096 0.000 0.750 319 E HN 0.113 nan 8.360 nan 0.000 0.477 320 V N 1.735 121.441 119.914 -0.347 0.000 2.379 320 V HA -0.192 3.065 4.120 -1.438 0.000 0.245 320 V C 2.624 178.597 176.094 -0.202 0.000 1.044 320 V CA 1.316 63.407 62.300 -0.349 0.000 1.036 320 V CB -0.493 31.004 31.823 -0.543 0.000 0.664 320 V HN 0.187 nan 8.190 nan 0.000 0.453 321 L N -0.302 120.752 121.223 -0.283 0.000 2.275 321 L HA -0.074 3.403 4.340 -1.438 0.000 0.215 321 L C 2.386 179.099 176.870 -0.263 0.000 1.119 321 L CA 1.008 55.657 54.840 -0.318 0.000 0.790 321 L CB -0.440 41.376 42.059 -0.405 0.000 0.919 321 L HN 0.340 nan 8.230 nan 0.000 0.443 322 E N -0.405 119.671 120.200 -0.207 0.000 2.481 322 E HA -0.151 3.336 4.350 -1.438 0.000 0.195 322 E C 0.142 176.663 176.600 -0.131 0.000 1.047 322 E CA 0.321 56.630 56.400 -0.152 0.000 0.867 322 E CB -0.047 29.580 29.700 -0.121 0.000 0.858 322 E HN 0.283 nan 8.360 nan 0.000 0.513 323 D N 1.019 121.333 120.400 -0.143 0.000 2.870 323 D HA -0.135 3.643 4.640 -1.438 0.000 0.228 323 D C -0.738 175.536 176.300 -0.043 0.000 1.147 323 D CA 0.333 54.266 54.000 -0.111 0.000 0.757 323 D CB -1.161 39.551 40.800 -0.146 0.000 1.091 323 D HN 0.039 nan 8.370 nan 0.000 0.429 324 N N 1.006 119.697 118.700 -0.016 0.000 2.508 324 N HA 0.209 4.087 4.740 -1.438 0.000 0.285 324 N C -0.352 175.210 175.510 0.086 0.000 1.144 324 N CA -0.314 52.745 53.050 0.015 0.000 0.978 324 N CB 0.663 39.152 38.487 0.003 0.000 1.180 324 N HN 0.101 nan 8.380 nan 0.000 0.484 325 D N 0.748 121.170 120.400 0.036 0.000 2.506 325 D HA 0.021 3.798 4.640 -1.438 0.000 0.234 325 D C -0.253 176.080 176.300 0.055 0.000 1.143 325 D CA 0.970 54.968 54.000 -0.003 0.000 0.871 325 D CB 0.063 40.832 40.800 -0.053 0.000 1.190 325 D HN 0.399 nan 8.370 nan 0.000 0.459 326 Y N -1.522 118.751 120.300 -0.046 0.000 2.562 326 Y HA 0.713 4.400 4.550 -1.438 0.000 0.345 326 Y C -0.000 175.869 175.900 -0.052 0.000 1.045 326 Y CA -1.300 56.770 58.100 -0.050 0.000 1.028 326 Y CB 1.154 39.576 38.460 -0.064 0.000 1.297 326 Y HN 0.324 nan 8.280 nan 0.000 0.463 327 G N 0.994 109.838 108.800 0.074 0.000 3.016 327 G HA2 0.391 3.488 3.960 -1.438 0.000 0.270 327 G HA3 0.391 3.488 3.960 -1.438 0.000 0.270 327 G C -0.047 174.858 174.900 0.010 0.000 1.352 327 G CA -1.118 43.969 45.100 -0.022 0.000 1.060 327 G HN 0.944 nan 8.290 nan 0.000 0.538 328 R N -1.118 119.318 120.500 -0.107 0.000 2.293 328 R HA 0.047 3.525 4.340 -1.438 0.000 0.219 328 R C 1.902 178.098 176.300 -0.174 0.000 1.091 328 R CA 1.395 57.334 56.100 -0.270 0.000 1.004 328 R CB -0.363 29.563 30.300 -0.623 0.000 0.865 328 R HN 0.329 nan 8.270 nan 0.000 0.469 329 A N 1.918 124.755 122.820 0.028 0.000 2.172 329 A HA -0.041 3.416 4.320 -1.438 0.000 0.216 329 A C 2.337 179.999 177.584 0.130 0.000 1.154 329 A CA 1.111 53.245 52.037 0.161 0.000 0.701 329 A CB -0.439 18.742 19.000 0.301 0.000 0.789 329 A HN 0.330 nan 8.150 nan 0.000 0.465 330 V N -1.870 118.094 119.914 0.083 0.000 2.469 330 V HA -0.258 3.000 4.120 -1.438 0.000 0.251 330 V C 1.658 177.812 176.094 0.100 0.000 1.064 330 V CA 2.388 64.738 62.300 0.083 0.000 1.066 330 V CB -0.857 30.971 31.823 0.010 0.000 0.667 330 V HN 0.406 nan 8.190 nan 0.000 0.461 331 D N -0.192 120.164 120.400 -0.073 0.000 2.219 331 D HA -0.098 3.679 4.640 -1.438 0.000 0.205 331 D C 1.832 178.067 176.300 -0.108 0.000 0.970 331 D CA 1.573 55.481 54.000 -0.153 0.000 0.851 331 D CB -0.307 40.280 40.800 -0.356 0.000 0.943 331 D HN 0.781 nan 8.370 nan 0.000 0.488 332 W N 0.159 121.609 121.300 0.250 0.000 2.476 332 W HA -0.014 3.783 4.660 -1.437 0.000 0.281 332 W C 2.329 178.979 176.519 0.218 0.000 1.230 332 W CA -0.644 56.819 57.345 0.198 0.000 1.287 332 W CB -0.441 29.125 29.460 0.177 0.000 1.108 332 W HN 0.006 nan 8.180 nan 0.000 0.567 333 W N 1.923 123.388 121.300 0.275 0.000 2.335 333 W HA -0.171 3.626 4.660 -1.438 0.000 0.311 333 W C 1.940 178.579 176.519 0.201 0.000 1.213 333 W CA 2.452 59.913 57.345 0.194 0.000 1.274 333 W CB -1.026 28.506 29.460 0.121 0.000 1.148 333 W HN -0.018 nan 8.180 nan 0.000 0.498 334 G N 1.546 110.581 108.800 0.391 0.000 2.440 334 G HA2 -0.332 2.766 3.960 -1.438 0.000 0.218 334 G HA3 -0.332 2.766 3.960 -1.438 0.000 0.218 334 G C 1.433 176.467 174.900 0.223 0.000 1.154 334 G CA 1.216 46.505 45.100 0.316 0.000 0.767 334 G HN 0.311 nan 8.290 nan 0.000 0.552 335 L N 1.593 122.955 121.223 0.232 0.000 2.042 335 L HA 0.070 3.548 4.340 -1.438 0.000 0.210 335 L C 2.789 179.751 176.870 0.154 0.000 1.076 335 L CA 2.506 57.489 54.840 0.239 0.000 0.749 335 L CB -0.967 41.325 42.059 0.389 0.000 0.893 335 L HN 0.166 nan 8.230 nan 0.000 0.432 336 G N -1.337 107.507 108.800 0.073 0.000 2.422 336 G HA2 -0.180 2.917 3.960 -1.438 0.000 0.218 336 G HA3 -0.180 2.917 3.960 -1.438 0.000 0.218 336 G C 1.506 176.351 174.900 -0.093 0.000 1.146 336 G CA 1.008 46.073 45.100 -0.058 0.000 0.769 336 G HN 0.345 nan 8.290 nan 0.000 0.547 337 V N 0.463 120.292 119.914 -0.141 0.000 2.270 337 V HA -0.160 3.098 4.120 -1.438 0.000 0.245 337 V C 3.012 179.167 176.094 0.102 0.000 1.043 337 V CA 1.414 63.656 62.300 -0.097 0.000 1.014 337 V CB -0.448 31.336 31.823 -0.065 0.000 0.645 337 V HN 0.237 nan 8.190 nan 0.000 0.447 338 V N -0.267 119.787 119.914 0.234 0.000 2.250 338 V HA -0.366 2.892 4.120 -1.438 0.000 0.250 338 V C 2.551 178.746 176.094 0.169 0.000 1.060 338 V CA 2.342 64.786 62.300 0.240 0.000 1.030 338 V CB -0.650 31.310 31.823 0.227 0.000 0.643 338 V HN 0.422 nan 8.190 nan 0.000 0.445 339 M N -1.537 118.146 119.600 0.138 0.000 2.159 339 M HA -0.179 3.438 4.480 -1.438 0.000 0.263 339 M C 2.185 178.512 176.300 0.046 0.000 1.063 339 M CA 1.845 57.201 55.300 0.094 0.000 1.110 339 M CB -1.210 31.399 32.600 0.014 0.000 1.374 339 M HN 0.509 nan 8.290 nan 0.000 0.411 340 Y N 1.523 121.773 120.300 -0.083 0.000 2.145 340 Y HA -0.249 3.438 4.550 -1.438 0.000 0.286 340 Y C 2.265 178.101 175.900 -0.107 0.000 1.145 340 Y CA 2.033 60.057 58.100 -0.126 0.000 1.148 340 Y CB -0.090 38.249 38.460 -0.202 0.000 0.981 340 Y HN 0.325 nan 8.280 nan 0.000 0.507 341 E N -0.237 120.048 120.200 0.141 0.000 2.058 341 E HA -0.272 3.216 4.350 -1.438 0.000 0.194 341 E C 2.217 178.768 176.600 -0.081 0.000 0.997 341 E CA 1.747 58.169 56.400 0.037 0.000 0.801 341 E CB -0.262 29.471 29.700 0.055 0.000 0.746 341 E HN 0.563 nan 8.360 nan 0.000 0.450 342 M N -0.318 119.255 119.600 -0.045 0.000 2.108 342 M HA -0.186 3.432 4.480 -1.438 0.000 0.261 342 M C 2.207 178.457 176.300 -0.083 0.000 1.066 342 M CA 1.577 56.822 55.300 -0.093 0.000 1.107 342 M CB -0.145 32.561 32.600 0.178 0.000 1.356 342 M HN 0.173 nan 8.290 nan 0.000 0.406 343 M N -2.052 117.501 119.600 -0.078 0.000 2.516 343 M HA -0.011 3.606 4.480 -1.438 0.000 0.259 343 M C 1.539 177.729 176.300 -0.183 0.000 1.146 343 M CA 0.370 55.621 55.300 -0.081 0.000 1.122 343 M CB 0.408 32.973 32.600 -0.058 0.000 1.341 343 M HN 0.346 nan 8.290 nan 0.000 0.478 344 C N -0.396 118.718 119.300 -0.309 0.000 3.019 344 C HA 0.413 4.010 4.460 -1.438 0.000 0.295 344 C C 1.690 176.551 174.990 -0.217 0.000 1.256 344 C CA 0.146 58.949 59.018 -0.358 0.000 1.706 344 C CB -0.255 27.019 27.740 -0.777 0.000 2.153 344 C HN 0.780 nan 8.230 nan 0.000 0.618 345 G N 2.102 110.793 108.800 -0.181 0.000 2.143 345 G HA2 -0.234 2.863 3.960 -1.438 0.000 0.248 345 G HA3 -0.234 2.863 3.960 -1.438 0.000 0.248 345 G C 0.014 174.847 174.900 -0.112 0.000 0.991 345 G CA 0.633 45.645 45.100 -0.148 0.000 0.689 345 G HN 0.811 nan 8.290 nan 0.000 0.522 346 R N -1.690 118.771 120.500 -0.065 0.000 2.733 346 R HA 0.736 4.213 4.340 -1.438 0.000 0.272 346 R C -0.675 175.658 176.300 0.054 0.000 1.029 346 R CA -1.282 54.789 56.100 -0.048 0.000 0.888 346 R CB 0.722 30.982 30.300 -0.067 0.000 1.251 346 R HN 0.147 nan 8.270 nan 0.000 0.464 347 L N 1.771 122.965 121.223 -0.048 0.000 2.439 347 L HA 0.257 3.734 4.340 -1.438 0.000 0.269 347 L C -1.296 175.425 176.870 -0.248 0.000 1.179 347 L CA -1.875 52.902 54.840 -0.104 0.000 0.828 347 L CB 1.135 43.145 42.059 -0.083 0.000 1.106 347 L HN 0.611 nan 8.230 nan 0.000 0.467 348 P HA -0.082 nan 4.420 nan 0.000 0.221 348 P C -0.382 176.229 177.300 -1.148 0.000 1.150 348 P CA 1.222 63.487 63.100 -1.392 0.000 0.800 348 P CB 0.174 30.772 31.700 -1.837 0.000 0.787 349 F N -1.112 118.733 119.950 -0.176 0.000 2.557 349 F HA 0.482 4.146 4.527 -1.438 0.000 0.316 349 F C -0.488 175.360 175.800 0.080 0.000 1.141 349 F CA -1.130 56.853 58.000 -0.029 0.000 0.922 349 F CB 1.513 40.521 39.000 0.012 0.000 1.194 349 F HN -0.267 nan 8.300 nan 0.000 0.443 350 Y N 3.667 124.015 120.300 0.081 0.000 2.396 350 Y HA 0.557 4.244 4.550 -1.438 0.000 0.332 350 Y C -1.423 174.498 175.900 0.036 0.000 1.034 350 Y CA -1.191 56.932 58.100 0.039 0.000 1.057 350 Y CB 1.552 40.008 38.460 -0.005 0.000 1.220 350 Y HN 0.701 nan 8.280 nan 0.000 0.440 351 N N 4.608 122.764 118.700 -0.908 0.000 2.516 351 N HA 0.101 3.979 4.740 -1.438 0.000 0.268 351 N C -0.249 174.814 175.510 -0.745 0.000 1.096 351 N CA -0.300 52.303 53.050 -0.745 0.000 0.954 351 N CB 2.080 40.384 38.487 -0.306 0.000 1.676 351 N HN 0.941 nan 8.380 nan 0.000 0.490 352 Q N -0.014 119.433 119.800 -0.588 0.000 2.170 352 Q HA -0.105 3.372 4.340 -1.438 0.000 0.203 352 Q C -0.287 175.550 176.000 -0.271 0.000 0.976 352 Q CA 1.136 56.754 55.803 -0.308 0.000 0.858 352 Q CB 0.084 28.729 28.738 -0.154 0.000 0.907 352 Q HN 0.434 nan 8.270 nan 0.000 0.433 353 D N -0.630 119.603 120.400 -0.278 0.000 2.347 353 D HA 0.021 3.799 4.640 -1.438 0.000 0.235 353 D C 0.365 176.501 176.300 -0.272 0.000 1.149 353 D CA 0.005 53.832 54.000 -0.288 0.000 0.850 353 D CB 0.506 41.180 40.800 -0.209 0.000 1.061 353 D HN 0.209 nan 8.370 nan 0.000 0.487 354 H N 2.196 121.062 119.070 -0.339 0.000 2.362 354 H HA -0.170 3.523 4.556 -1.438 0.000 0.294 354 H C 1.226 175.918 175.328 -1.061 0.000 1.113 354 H CA 1.204 56.878 56.048 -0.623 0.000 1.253 354 H CB 0.638 30.126 29.762 -0.457 0.000 1.363 354 H HN 0.478 nan 8.280 nan 0.000 0.494 355 E N 0.868 120.768 120.200 -0.499 0.000 2.072 355 E HA -0.109 3.379 4.350 -1.438 0.000 0.191 355 E C 2.079 178.543 176.600 -0.227 0.000 0.985 355 E CA 0.650 56.828 56.400 -0.369 0.000 0.801 355 E CB -0.015 29.607 29.700 -0.129 0.000 0.750 355 E HN 0.421 nan 8.360 nan 0.000 0.452 356 K N 0.711 120.997 120.400 -0.189 0.000 2.167 356 K HA -0.044 3.414 4.320 -1.438 0.000 0.203 356 K C 2.239 178.786 176.600 -0.089 0.000 1.052 356 K CA 0.137 56.361 56.287 -0.106 0.000 0.956 356 K CB -0.352 32.086 32.500 -0.103 0.000 0.735 356 K HN 0.073 nan 8.250 nan 0.000 0.451 357 L N 0.912 122.040 121.223 -0.158 0.000 2.013 357 L HA -0.186 3.292 4.340 -1.438 0.000 0.212 357 L C 1.963 178.873 176.870 0.066 0.000 1.073 357 L CA 1.828 56.621 54.840 -0.077 0.000 0.753 357 L CB -0.707 41.268 42.059 -0.141 0.000 0.890 357 L HN -0.044 nan 8.230 nan 0.000 0.432 358 F N 0.536 120.474 119.950 -0.020 0.000 2.171 358 F HA -0.154 3.510 4.527 -1.438 0.000 0.300 358 F C 2.653 178.402 175.800 -0.085 0.000 1.090 358 F CA 1.354 59.321 58.000 -0.056 0.000 1.293 358 F CB -1.242 37.744 39.000 -0.022 0.000 1.013 358 F HN 0.409 nan 8.300 nan 0.000 0.486 359 E N 0.761 121.037 120.200 0.128 0.000 2.077 359 E HA -0.188 3.300 4.350 -1.438 0.000 0.193 359 E C 2.200 178.810 176.600 0.016 0.000 0.989 359 E CA 1.135 57.565 56.400 0.050 0.000 0.800 359 E CB -0.249 29.470 29.700 0.032 0.000 0.746 359 E HN 0.401 nan 8.360 nan 0.000 0.452 360 L N 0.626 121.868 121.223 0.033 0.000 2.042 360 L HA -0.207 3.270 4.340 -1.438 0.000 0.210 360 L C 2.647 179.440 176.870 -0.128 0.000 1.076 360 L CA 1.115 55.998 54.840 0.070 0.000 0.749 360 L CB -0.486 41.693 42.059 0.199 0.000 0.893 360 L HN 0.249 nan 8.230 nan 0.000 0.432 361 I N -0.270 120.107 120.570 -0.321 0.000 2.226 361 I HA -0.298 3.009 4.170 -1.438 0.000 0.245 361 I C 2.353 178.213 176.117 -0.428 0.000 1.100 361 I CA 1.409 62.262 61.300 -0.745 0.000 1.374 361 I CB -0.181 37.565 38.000 -0.423 0.000 1.057 361 I HN 0.220 nan 8.210 nan 0.000 0.413 362 L N -0.843 120.249 121.223 -0.220 0.000 2.240 362 L HA -0.103 3.375 4.340 -1.438 0.000 0.211 362 L C 2.301 179.128 176.870 -0.070 0.000 1.106 362 L CA 0.645 55.397 54.840 -0.148 0.000 0.793 362 L CB -0.235 41.760 42.059 -0.107 0.000 0.927 362 L HN 0.276 nan 8.230 nan 0.000 0.446 363 M N -1.656 117.923 119.600 -0.035 0.000 2.691 363 M HA 0.173 3.791 4.480 -1.438 0.000 0.261 363 M C 0.668 177.008 176.300 0.067 0.000 1.227 363 M CA 0.784 56.095 55.300 0.018 0.000 1.197 363 M CB -0.054 32.559 32.600 0.022 0.000 1.294 363 M HN -0.061 nan 8.290 nan 0.000 0.508 364 E N 1.266 121.538 120.200 0.120 0.000 2.248 364 E HA 0.286 3.773 4.350 -1.438 0.000 0.272 364 E C -0.330 176.433 176.600 0.271 0.000 1.008 364 E CA -0.273 56.240 56.400 0.189 0.000 0.856 364 E CB 1.336 31.172 29.700 0.227 0.000 1.120 364 E HN 0.068 nan 8.360 nan 0.000 0.397 365 E N 1.457 121.763 120.200 0.178 0.000 2.313 365 E HA 0.236 3.723 4.350 -1.438 0.000 0.272 365 E C 0.474 177.081 176.600 0.012 0.000 1.038 365 E CA -0.501 55.987 56.400 0.146 0.000 0.863 365 E CB 0.851 30.630 29.700 0.132 0.000 1.060 365 E HN 0.421 nan 8.360 nan 0.000 0.402 366 I N -0.418 120.059 120.570 -0.155 0.000 2.882 366 I HA 0.261 3.568 4.170 -1.438 0.000 0.286 366 I C 0.399 176.178 176.117 -0.564 0.000 1.139 366 I CA -0.647 60.333 61.300 -0.532 0.000 1.379 366 I CB 0.480 38.019 38.000 -0.768 0.000 1.410 366 I HN -0.016 nan 8.210 nan 0.000 0.594 367 R N 3.390 123.604 120.500 -0.476 0.000 2.573 367 R HA 0.572 4.050 4.340 -1.438 0.000 0.272 367 R C -1.383 174.681 176.300 -0.392 0.000 1.009 367 R CA -0.736 55.194 56.100 -0.284 0.000 1.059 367 R CB 0.977 31.220 30.300 -0.093 0.000 1.112 367 R HN 0.616 nan 8.270 nan 0.000 0.517 368 F N 1.565 121.542 119.950 0.045 0.000 2.577 368 F HA 0.331 3.995 4.527 -1.438 0.000 0.344 368 F C -1.768 174.015 175.800 -0.029 0.000 1.145 368 F CA -2.188 55.814 58.000 0.004 0.000 0.996 368 F CB 1.358 40.362 39.000 0.007 0.000 1.248 368 F HN 0.204 nan 8.300 nan 0.000 0.447 369 P HA 0.116 nan 4.420 nan 0.000 0.265 369 P C 0.812 178.139 177.300 0.044 0.000 1.187 369 P CA -0.264 62.851 63.100 0.026 0.000 0.766 369 P CB 0.854 32.526 31.700 -0.047 0.000 0.820 370 R N 1.210 121.728 120.500 0.030 0.000 2.285 370 R HA -0.052 3.425 4.340 -1.438 0.000 0.213 370 R C 1.463 177.767 176.300 0.006 0.000 1.068 370 R CA 1.400 57.513 56.100 0.021 0.000 1.004 370 R CB -1.186 29.123 30.300 0.015 0.000 0.873 370 R HN 0.638 nan 8.270 nan 0.000 0.467 371 T N -1.813 112.740 114.554 -0.002 0.000 3.085 371 T HA 0.030 3.517 4.350 -1.438 0.000 0.263 371 T C 0.918 175.615 174.700 -0.004 0.000 1.127 371 T CA -0.154 61.942 62.100 -0.007 0.000 1.103 371 T CB -0.045 68.814 68.868 -0.015 0.000 0.921 371 T HN -0.103 nan 8.240 nan 0.000 0.510 372 L N 2.941 124.164 121.223 0.001 0.000 2.360 372 L HA 0.582 4.059 4.340 -1.438 0.000 0.276 372 L C 0.938 177.815 176.870 0.011 0.000 1.121 372 L CA -0.329 54.515 54.840 0.007 0.000 0.845 372 L CB 0.178 42.250 42.059 0.021 0.000 1.143 372 L HN 0.318 nan 8.230 nan 0.000 0.452 373 G N 5.326 114.143 108.800 0.027 0.000 2.636 373 G HA2 0.282 3.380 3.960 -1.438 0.000 0.246 373 G HA3 0.282 3.380 3.960 -1.438 0.000 0.246 373 G C -1.815 173.099 174.900 0.025 0.000 1.216 373 G CA -0.543 44.573 45.100 0.027 0.000 0.854 373 G HN 0.674 nan 8.290 nan 0.000 0.572 374 P HA -0.048 nan 4.420 nan 0.000 0.219 374 P C 1.025 178.350 177.300 0.043 0.000 1.150 374 P CA 1.087 64.184 63.100 -0.005 0.000 0.814 374 P CB 0.426 32.119 31.700 -0.012 0.000 0.787 375 E N 0.574 120.835 120.200 0.103 0.000 2.047 375 E HA -0.072 3.415 4.350 -1.438 0.000 0.191 375 E C 2.352 179.118 176.600 0.276 0.000 0.987 375 E CA 1.519 58.049 56.400 0.217 0.000 0.799 375 E CB -1.090 28.748 29.700 0.230 0.000 0.752 375 E HN 0.169 nan 8.360 nan 0.000 0.449 376 A N 1.119 124.087 122.820 0.245 0.000 1.902 376 A HA -0.245 3.212 4.320 -1.438 0.000 0.217 376 A C 2.070 179.624 177.584 -0.051 0.000 1.181 376 A CA 1.815 53.856 52.037 0.007 0.000 0.623 376 A CB -0.465 18.600 19.000 0.109 0.000 0.818 376 A HN 0.120 nan 8.150 nan 0.000 0.443 377 K N -0.241 120.165 120.400 0.010 0.000 2.020 377 K HA -0.192 3.265 4.320 -1.438 0.000 0.212 377 K C 2.410 179.005 176.600 -0.009 0.000 1.050 377 K CA 1.864 58.139 56.287 -0.021 0.000 0.929 377 K CB -0.264 32.114 32.500 -0.204 0.000 0.714 377 K HN 0.467 nan 8.250 nan 0.000 0.443 378 S N 0.180 115.893 115.700 0.022 0.000 2.383 378 S HA -0.130 3.478 4.470 -1.438 0.000 0.227 378 S C 1.918 176.543 174.600 0.042 0.000 1.026 378 S CA 1.095 59.353 58.200 0.096 0.000 0.981 378 S CB -0.295 63.033 63.200 0.212 0.000 0.818 378 S HN 0.361 nan 8.310 nan 0.000 0.472 379 L N 1.634 122.766 121.223 -0.152 0.000 1.994 379 L HA 0.072 3.550 4.340 -1.438 0.000 0.208 379 L C 2.247 178.971 176.870 -0.244 0.000 1.071 379 L CA 1.777 56.298 54.840 -0.532 0.000 0.745 379 L CB -0.675 40.940 42.059 -0.740 0.000 0.892 379 L HN 0.392 nan 8.230 nan 0.000 0.431 380 L N -0.983 120.165 121.223 -0.124 0.000 2.042 380 L HA -0.222 3.255 4.340 -1.438 0.000 0.210 380 L C 2.468 179.394 176.870 0.093 0.000 1.076 380 L CA 1.508 56.355 54.840 0.012 0.000 0.749 380 L CB -0.745 41.397 42.059 0.139 0.000 0.893 380 L HN 0.303 nan 8.230 nan 0.000 0.432 381 S N -0.013 115.802 115.700 0.192 0.000 2.368 381 S HA -0.099 3.508 4.470 -1.438 0.000 0.224 381 S C 2.039 176.721 174.600 0.137 0.000 1.029 381 S CA 1.120 59.462 58.200 0.235 0.000 0.988 381 S CB -0.638 62.713 63.200 0.251 0.000 0.838 381 S HN 0.591 nan 8.310 nan 0.000 0.462 382 G N 1.927 110.774 108.800 0.077 0.000 2.404 382 G HA2 -0.099 2.998 3.960 -1.438 0.000 0.215 382 G HA3 -0.099 2.998 3.960 -1.438 0.000 0.215 382 G C 1.310 176.257 174.900 0.078 0.000 1.174 382 G CA 0.534 45.676 45.100 0.070 0.000 0.780 382 G HN 0.442 nan 8.290 nan 0.000 0.537 383 L N -0.249 120.993 121.223 0.031 0.000 2.201 383 L HA 0.155 3.632 4.340 -1.438 0.000 0.212 383 L C 1.864 178.782 176.870 0.081 0.000 1.105 383 L CA 0.424 55.310 54.840 0.076 0.000 0.775 383 L CB -0.125 41.952 42.059 0.031 0.000 0.913 383 L HN 0.144 nan 8.230 nan 0.000 0.440 384 L N -0.465 120.759 121.223 0.003 0.000 2.928 384 L HA 0.156 3.633 4.340 -1.438 0.000 0.246 384 L C 0.252 177.287 176.870 0.275 0.000 1.239 384 L CA -0.333 54.444 54.840 -0.104 0.000 1.035 384 L CB -0.061 41.786 42.059 -0.353 0.000 1.360 384 L HN -0.014 nan 8.230 nan 0.000 0.529 385 K N 1.292 121.870 120.400 0.297 0.000 2.451 385 K HA 0.036 3.494 4.320 -1.438 0.000 0.280 385 K C 0.828 177.659 176.600 0.386 0.000 1.020 385 K CA 0.225 56.691 56.287 0.297 0.000 1.008 385 K CB 1.215 33.843 32.500 0.213 0.000 0.917 385 K HN 0.165 nan 8.250 nan 0.000 0.478 386 K N 0.698 121.266 120.400 0.280 0.000 2.167 386 K HA -0.078 3.379 4.320 -1.438 0.000 0.203 386 K C 0.359 176.984 176.600 0.041 0.000 1.052 386 K CA 0.540 56.913 56.287 0.144 0.000 0.956 386 K CB 0.166 32.711 32.500 0.075 0.000 0.735 386 K HN 0.478 nan 8.250 nan 0.000 0.451 387 D N 1.683 122.130 120.400 0.078 0.000 2.336 387 D HA 0.026 3.804 4.640 -1.438 0.000 0.249 387 D C -1.634 174.722 176.300 0.094 0.000 1.213 387 D CA -2.398 51.636 54.000 0.058 0.000 0.870 387 D CB 1.346 42.181 40.800 0.058 0.000 1.076 387 D HN -0.075 nan 8.370 nan 0.000 0.483 388 P HA -0.166 nan 4.420 nan 0.000 0.218 388 P C 0.883 178.260 177.300 0.128 0.000 1.148 388 P CA 1.002 64.179 63.100 0.129 0.000 0.822 388 P CB 0.432 32.194 31.700 0.103 0.000 0.784 389 K N -0.604 119.851 120.400 0.092 0.000 2.280 389 K HA -0.091 3.366 4.320 -1.438 0.000 0.202 389 K C 2.200 178.853 176.600 0.088 0.000 1.047 389 K CA 1.006 57.343 56.287 0.083 0.000 0.942 389 K CB -0.151 32.384 32.500 0.059 0.000 0.739 389 K HN 0.115 nan 8.250 nan 0.000 0.457 390 Q N -0.022 119.837 119.800 0.098 0.000 2.356 390 Q HA 0.060 3.537 4.340 -1.438 0.000 0.205 390 Q C 0.120 176.191 176.000 0.120 0.000 0.901 390 Q CA 0.091 55.953 55.803 0.098 0.000 0.938 390 Q CB 0.587 29.381 28.738 0.093 0.000 1.081 390 Q HN 0.185 nan 8.270 nan 0.000 0.517 391 R N 1.088 121.677 120.500 0.149 0.000 2.543 391 R HA 0.091 3.569 4.340 -1.438 0.000 0.277 391 R C -0.281 176.102 176.300 0.137 0.000 1.074 391 R CA -0.409 55.800 56.100 0.181 0.000 1.076 391 R CB 0.340 30.796 30.300 0.260 0.000 0.993 391 R HN -0.039 nan 8.270 nan 0.000 0.459 392 L N 4.725 126.009 121.223 0.102 0.000 2.628 392 L HA 0.051 3.528 4.340 -1.438 0.000 0.274 392 L C 1.112 177.941 176.870 -0.068 0.000 1.209 392 L CA 2.224 57.078 54.840 0.023 0.000 0.930 392 L CB 0.560 42.615 42.059 -0.006 0.000 1.183 392 L HN 0.990 nan 8.230 nan 0.000 0.492 393 G N 2.756 111.469 108.800 -0.146 0.000 2.175 393 G HA2 -0.252 2.845 3.960 -1.438 0.000 0.244 393 G HA3 -0.252 2.845 3.960 -1.438 0.000 0.244 393 G C 0.831 175.813 174.900 0.136 0.000 0.982 393 G CA 0.300 45.218 45.100 -0.302 0.000 0.641 393 G HN 1.180 nan 8.290 nan 0.000 0.527 394 G N 0.199 109.102 108.800 0.172 0.000 2.777 394 G HA2 0.488 3.586 3.960 -1.438 0.000 0.211 394 G HA3 0.488 3.586 3.960 -1.438 0.000 0.211 394 G C 1.041 176.032 174.900 0.151 0.000 1.149 394 G CA 1.179 46.412 45.100 0.222 0.000 0.785 394 G HN 1.163 nan 8.290 nan 0.000 0.536 395 G N 0.113 108.977 108.800 0.106 0.000 2.510 395 G HA2 0.347 3.445 3.960 -1.438 0.000 0.280 395 G HA3 0.347 3.445 3.960 -1.438 0.000 0.280 395 G C 1.484 176.431 174.900 0.078 0.000 1.386 395 G CA 0.722 45.868 45.100 0.077 0.000 1.047 395 G HN 0.366 nan 8.290 nan 0.000 0.527 396 S N -1.029 114.702 115.700 0.053 0.000 2.423 396 S HA -0.107 3.500 4.470 -1.438 0.000 0.231 396 S C 1.700 176.328 174.600 0.045 0.000 1.014 396 S CA 1.808 60.035 58.200 0.046 0.000 0.965 396 S CB -0.274 62.943 63.200 0.028 0.000 0.785 396 S HN 0.588 nan 8.310 nan 0.000 0.495 397 E N 1.343 121.562 120.200 0.031 0.000 2.347 397 E HA 0.105 3.593 4.350 -1.438 0.000 0.196 397 E C 0.930 177.541 176.600 0.018 0.000 1.008 397 E CA 0.544 56.949 56.400 0.009 0.000 0.852 397 E CB -0.397 29.291 29.700 -0.020 0.000 0.783 397 E HN 0.567 nan 8.360 nan 0.000 0.505 398 D N -0.248 120.198 120.400 0.077 0.000 3.771 398 D HA -0.389 3.388 4.640 -1.438 0.000 0.145 398 D C 1.246 177.510 176.300 -0.060 0.000 0.892 398 D CA 2.507 56.622 54.000 0.193 0.000 1.080 398 D CB -1.300 39.692 40.800 0.320 0.000 0.498 398 D HN 0.147 nan 8.370 nan 0.000 0.499 399 A N -0.573 122.223 122.820 -0.040 0.000 2.019 399 A HA -0.177 3.281 4.320 -1.438 0.000 0.219 399 A C 1.846 179.172 177.584 -0.430 0.000 1.164 399 A CA 2.512 54.295 52.037 -0.424 0.000 0.644 399 A CB -0.379 18.518 19.000 -0.173 0.000 0.805 399 A HN 0.383 nan 8.150 nan 0.000 0.449 400 K N 0.181 120.422 120.400 -0.265 0.000 2.152 400 K HA -0.154 3.303 4.320 -1.438 0.000 0.206 400 K C 1.733 178.198 176.600 -0.225 0.000 1.048 400 K CA 1.540 57.672 56.287 -0.258 0.000 0.933 400 K CB -0.462 31.950 32.500 -0.147 0.000 0.721 400 K HN 0.797 nan 8.250 nan 0.000 0.447 401 E N 0.403 120.489 120.200 -0.191 0.000 2.072 401 E HA -0.102 3.386 4.350 -1.438 0.000 0.191 401 E C 1.968 178.500 176.600 -0.114 0.000 0.985 401 E CA 0.759 57.085 56.400 -0.124 0.000 0.801 401 E CB -0.009 29.633 29.700 -0.097 0.000 0.750 401 E HN 0.217 nan 8.360 nan 0.000 0.452 402 I N 0.518 120.934 120.570 -0.257 0.000 2.226 402 I HA -0.293 3.014 4.170 -1.438 0.000 0.245 402 I C 2.537 178.630 176.117 -0.041 0.000 1.100 402 I CA 1.024 62.227 61.300 -0.162 0.000 1.374 402 I CB -0.159 37.590 38.000 -0.418 0.000 1.057 402 I HN 0.204 nan 8.210 nan 0.000 0.413 403 M N -0.445 118.926 119.600 -0.383 0.000 2.279 403 M HA -0.194 3.424 4.480 -1.438 0.000 0.264 403 M C 1.778 178.099 176.300 0.035 0.000 1.062 403 M CA 1.382 56.328 55.300 -0.590 0.000 1.099 403 M CB -0.166 31.654 32.600 -1.301 0.000 1.394 403 M HN 0.211 nan 8.290 nan 0.000 0.426 404 Q N -0.700 119.123 119.800 0.039 0.000 2.403 404 Q HA 0.043 3.521 4.340 -1.438 0.000 0.203 404 Q C 0.243 176.363 176.000 0.201 0.000 0.932 404 Q CA 0.319 56.196 55.803 0.124 0.000 0.945 404 Q CB -0.232 28.529 28.738 0.039 0.000 1.045 404 Q HN 0.464 nan 8.270 nan 0.000 0.511 405 H N 1.342 120.550 119.070 0.229 0.000 2.652 405 H HA 0.040 3.733 4.556 -1.438 0.000 0.349 405 H C 1.231 176.713 175.328 0.258 0.000 1.099 405 H CA 0.313 56.496 56.048 0.225 0.000 1.417 405 H CB 0.826 30.732 29.762 0.240 0.000 1.457 405 H HN 0.135 nan 8.280 nan 0.000 0.568 406 R N 3.636 123.992 120.500 -0.239 0.000 2.193 406 R HA -0.158 3.320 4.340 -1.438 0.000 0.229 406 R C 1.617 177.995 176.300 0.129 0.000 1.110 406 R CA 1.383 57.455 56.100 -0.046 0.000 0.988 406 R CB -0.535 29.672 30.300 -0.154 0.000 0.871 406 R HN 0.498 nan 8.270 nan 0.000 0.458 407 F N 1.222 121.281 119.950 0.180 0.000 2.171 407 F HA -0.065 3.599 4.527 -1.438 0.000 0.300 407 F C 0.988 176.710 175.800 -0.130 0.000 1.090 407 F CA 1.229 59.221 58.000 -0.013 0.000 1.293 407 F CB 0.025 38.939 39.000 -0.143 0.000 1.013 407 F HN -0.084 nan 8.300 nan 0.000 0.486 408 F N 1.003 121.147 119.950 0.324 0.000 2.732 408 F HA 0.387 4.051 4.527 -1.437 0.000 0.303 408 F C 1.357 177.215 175.800 0.096 0.000 1.110 408 F CA -0.135 57.985 58.000 0.199 0.000 1.355 408 F CB -1.413 37.898 39.000 0.518 0.000 1.081 408 F HN -0.037 nan 8.300 nan 0.000 0.565 409 A N 0.214 123.142 122.820 0.181 0.000 2.587 409 A HA 0.344 3.801 4.320 -1.438 0.000 0.235 409 A C 1.720 179.327 177.584 0.038 0.000 1.044 409 A CA 0.745 52.843 52.037 0.103 0.000 0.754 409 A CB -0.718 18.306 19.000 0.040 0.000 0.968 409 A HN 0.969 nan 8.150 nan 0.000 0.509 410 G N 1.225 110.046 108.800 0.035 0.000 2.180 410 G HA2 -0.216 2.882 3.960 -1.438 0.000 0.263 410 G HA3 -0.216 2.882 3.960 -1.438 0.000 0.263 410 G C 0.180 175.046 174.900 -0.057 0.000 0.989 410 G CA 0.396 45.490 45.100 -0.009 0.000 0.692 410 G HN 0.707 nan 8.290 nan 0.000 0.526 411 I N 0.806 121.316 120.570 -0.100 0.000 2.441 411 I HA 0.262 3.569 4.170 -1.438 0.000 0.287 411 I C 0.783 176.674 176.117 -0.377 0.000 1.049 411 I CA -0.521 60.597 61.300 -0.303 0.000 1.381 411 I CB 1.410 39.066 38.000 -0.574 0.000 1.409 411 I HN -0.127 nan 8.210 nan 0.000 0.523 412 V N 7.404 127.139 119.914 -0.299 0.000 2.318 412 V HA 0.102 3.360 4.120 -1.438 0.000 0.271 412 V C 0.522 176.454 176.094 -0.269 0.000 1.030 412 V CA -0.463 61.700 62.300 -0.229 0.000 0.844 412 V CB 0.764 32.474 31.823 -0.189 0.000 1.015 412 V HN 0.782 nan 8.190 nan 0.000 0.460 413 W N 1.647 122.924 121.300 -0.039 0.000 2.364 413 W HA -0.173 3.624 4.660 -1.439 0.000 0.281 413 W C 2.282 178.819 176.519 0.029 0.000 1.219 413 W CA 1.393 58.735 57.345 -0.005 0.000 1.220 413 W CB 0.022 29.467 29.460 -0.025 0.000 1.127 413 W HN 0.610 nan 8.180 nan 0.000 0.556 414 Q N -0.477 119.388 119.800 0.107 0.000 2.123 414 Q HA -0.183 3.295 4.340 -1.438 0.000 0.199 414 Q C 1.686 177.779 176.000 0.155 0.000 0.966 414 Q CA 1.624 57.480 55.803 0.090 0.000 0.845 414 Q CB -0.376 28.348 28.738 -0.023 0.000 0.907 414 Q HN 0.482 nan 8.270 nan 0.000 0.439 415 H N -0.870 118.256 119.070 0.093 0.000 2.389 415 H HA -0.079 3.614 4.556 -1.438 0.000 0.299 415 H C 2.227 177.605 175.328 0.084 0.000 1.081 415 H CA 0.984 57.072 56.048 0.068 0.000 1.345 415 H CB 0.322 30.099 29.762 0.025 0.000 1.393 415 H HN 0.062 nan 8.280 nan 0.000 0.520 416 V N 0.816 120.836 119.914 0.177 0.000 2.231 416 V HA -0.357 2.901 4.120 -1.438 0.000 0.248 416 V C 2.098 178.394 176.094 0.336 0.000 1.054 416 V CA 2.229 64.629 62.300 0.168 0.000 1.015 416 V CB -0.709 31.147 31.823 0.055 0.000 0.638 416 V HN 0.460 nan 8.190 nan 0.000 0.444 417 Y N 1.103 121.515 120.300 0.187 0.000 2.224 417 Y HA -0.209 3.479 4.550 -1.437 0.000 0.289 417 Y C 2.350 178.189 175.900 -0.103 0.000 1.146 417 Y CA 2.035 60.145 58.100 0.017 0.000 1.182 417 Y CB -0.064 38.388 38.460 -0.014 0.000 0.983 417 Y HN 0.377 nan 8.280 nan 0.000 0.524 418 E N 0.361 120.612 120.200 0.087 0.000 2.494 418 E HA -0.027 3.461 4.350 -1.438 0.000 0.193 418 E C 0.069 176.632 176.600 -0.062 0.000 1.074 418 E CA 0.164 56.560 56.400 -0.006 0.000 0.867 418 E CB 0.079 29.859 29.700 0.134 0.000 0.924 418 E HN 0.282 nan 8.360 nan 0.000 0.502 419 K N 0.016 120.394 120.400 -0.037 0.000 3.071 419 K HA -0.255 3.202 4.320 -1.438 0.000 0.265 419 K C 0.295 176.962 176.600 0.111 0.000 1.060 419 K CA 0.623 56.903 56.287 -0.011 0.000 0.767 419 K CB -1.108 31.245 32.500 -0.246 0.000 1.241 419 K HN 0.136 nan 8.250 nan 0.000 0.486 420 K N 0.338 120.806 120.400 0.113 0.000 2.404 420 K HA 0.184 3.642 4.320 -1.438 0.000 0.194 420 K C 0.690 177.335 176.600 0.075 0.000 1.023 420 K CA 0.125 56.443 56.287 0.051 0.000 1.094 420 K CB 0.282 32.738 32.500 -0.073 0.000 0.841 420 K HN 0.173 nan 8.250 nan 0.000 0.523 421 L N 1.057 122.392 121.223 0.186 0.000 2.350 421 L HA 0.150 3.628 4.340 -1.438 0.000 0.275 421 L C 0.258 177.272 176.870 0.239 0.000 1.099 421 L CA -0.421 54.542 54.840 0.206 0.000 0.808 421 L CB 1.487 43.705 42.059 0.265 0.000 1.149 421 L HN -0.089 nan 8.230 nan 0.000 0.442 422 S N 3.383 119.124 115.700 0.068 0.000 2.430 422 S HA 0.210 3.817 4.470 -1.438 0.000 0.282 422 S C -2.152 172.239 174.600 -0.348 0.000 1.186 422 S CA -1.052 57.094 58.200 -0.090 0.000 1.060 422 S CB 0.393 63.523 63.200 -0.117 0.000 0.966 422 S HN 0.309 nan 8.310 nan 0.000 0.501 423 P HA 0.133 nan 4.420 nan 0.000 0.267 423 P C -1.753 175.102 177.300 -0.742 0.000 1.205 423 P CA -1.192 61.332 63.100 -0.961 0.000 0.765 423 P CB 0.205 31.511 31.700 -0.656 0.000 0.828 424 P HA -0.024 nan 4.420 nan 0.000 0.229 424 P C -0.220 176.911 177.300 -0.281 0.000 1.160 424 P CA 0.964 63.753 63.100 -0.518 0.000 0.777 424 P CB 0.210 31.565 31.700 -0.575 0.000 0.814 425 F N 0.675 120.352 119.950 -0.455 0.000 2.562 425 F HA 0.538 4.202 4.527 -1.438 0.000 0.319 425 F C -0.688 174.932 175.800 -0.299 0.000 1.154 425 F CA -1.623 56.179 58.000 -0.329 0.000 0.931 425 F CB 1.762 40.560 39.000 -0.336 0.000 1.198 425 F HN -0.423 nan 8.300 nan 0.000 0.444 426 K N 8.051 127.893 120.400 -0.931 0.000 2.240 426 K HA 0.559 4.016 4.320 -1.438 0.000 0.271 426 K C -2.778 173.078 176.600 -1.240 0.000 1.018 426 K CA -2.043 53.735 56.287 -0.847 0.000 0.874 426 K CB 1.258 33.489 32.500 -0.448 0.000 1.098 426 K HN 0.279 nan 8.250 nan 0.000 0.458 427 P HA -0.060 nan 4.420 nan 0.000 0.261 427 P C -1.069 176.145 177.300 -0.142 0.000 1.183 427 P CA 0.076 62.820 63.100 -0.592 0.000 0.761 427 P CB 0.556 32.085 31.700 -0.286 0.000 0.785 428 Q N 2.602 122.484 119.800 0.137 0.000 2.681 428 Q HA 0.200 3.678 4.340 -1.438 0.000 0.222 428 Q C -0.073 176.012 176.000 0.142 0.000 1.258 428 Q CA -0.366 55.498 55.803 0.102 0.000 1.014 428 Q CB 0.131 28.931 28.738 0.104 0.000 1.384 428 Q HN 0.283 nan 8.270 nan 0.000 0.570 429 V N -0.818 119.164 119.914 0.112 0.000 2.539 429 V HA 0.407 3.665 4.120 -1.438 0.000 0.292 429 V C 1.485 177.597 176.094 0.031 0.000 1.045 429 V CA -0.350 61.997 62.300 0.079 0.000 0.945 429 V CB 1.101 32.989 31.823 0.107 0.000 0.993 429 V HN 0.596 nan 8.190 nan 0.000 0.464 430 T N 1.912 116.475 114.554 0.015 0.000 2.639 430 T HA 0.008 3.496 4.350 -1.438 0.000 0.261 430 T C 0.913 175.613 174.700 -0.001 0.000 1.053 430 T CA 1.187 63.290 62.100 0.004 0.000 1.158 430 T CB -0.492 68.375 68.868 -0.001 0.000 0.863 430 T HN 1.079 nan 8.240 nan 0.000 0.413 431 S N 0.448 116.142 115.700 -0.010 0.000 2.759 431 S HA 0.463 4.070 4.470 -1.438 0.000 0.310 431 S C 0.639 175.203 174.600 -0.060 0.000 1.123 431 S CA -1.021 57.155 58.200 -0.039 0.000 0.959 431 S CB 1.677 64.842 63.200 -0.059 0.000 1.172 431 S HN 0.310 nan 8.310 nan 0.000 0.539 432 E N 0.949 121.055 120.200 -0.157 0.000 2.401 432 E HA -0.076 3.412 4.350 -1.438 0.000 0.199 432 E C 1.046 177.430 176.600 -0.359 0.000 1.023 432 E CA 1.551 57.784 56.400 -0.279 0.000 0.859 432 E CB -0.427 28.907 29.700 -0.611 0.000 0.780 432 E HN 0.860 nan 8.360 nan 0.000 0.523 433 T N -1.696 112.678 114.554 -0.300 0.000 3.085 433 T HA 0.040 3.527 4.350 -1.438 0.000 0.264 433 T C 0.314 174.974 174.700 -0.066 0.000 1.019 433 T CA -0.499 61.467 62.100 -0.225 0.000 0.910 433 T CB 0.193 68.944 68.868 -0.195 0.000 1.059 433 T HN -0.183 nan 8.240 nan 0.000 0.542 434 D N 3.449 123.848 120.400 -0.002 0.000 2.339 434 D HA 0.128 3.906 4.640 -1.438 0.000 0.256 434 D C 0.845 177.220 176.300 0.124 0.000 1.214 434 D CA 0.148 54.169 54.000 0.036 0.000 0.877 434 D CB 1.099 41.913 40.800 0.024 0.000 1.111 434 D HN 0.353 nan 8.370 nan 0.000 0.478 435 T N 0.688 115.309 114.554 0.111 0.000 3.269 435 T HA 0.123 3.611 4.350 -1.438 0.000 0.269 435 T C 1.401 176.214 174.700 0.188 0.000 0.993 435 T CA -0.646 61.600 62.100 0.243 0.000 0.909 435 T CB -0.245 68.679 68.868 0.093 0.000 1.115 435 T HN 0.497 nan 8.240 nan 0.000 0.543 436 R N -0.251 120.233 120.500 -0.027 0.000 2.249 436 R HA -0.079 3.398 4.340 -1.438 0.000 0.230 436 R C 0.458 176.510 176.300 -0.414 0.000 1.121 436 R CA 1.075 57.052 56.100 -0.204 0.000 0.997 436 R CB -0.847 29.238 30.300 -0.359 0.000 0.867 436 R HN 0.428 nan 8.270 nan 0.000 0.465 437 Y N -0.112 120.066 120.300 -0.204 0.000 2.532 437 Y HA 0.349 4.036 4.550 -1.439 0.000 0.283 437 Y C -0.264 174.814 175.900 -1.370 0.000 1.181 437 Y CA -0.857 56.647 58.100 -0.993 0.000 1.256 437 Y CB 0.028 38.129 38.460 -0.600 0.000 1.112 437 Y HN -0.097 nan 8.280 nan 0.000 0.521 438 F N -0.695 119.042 119.950 -0.355 0.000 2.575 438 F HA 0.342 4.009 4.527 -1.433 0.000 0.330 438 F C 0.238 176.172 175.800 0.223 0.000 1.056 438 F CA -1.449 56.544 58.000 -0.012 0.000 0.964 438 F CB 0.953 40.026 39.000 0.122 0.000 1.258 438 F HN -0.240 nan 8.300 nan 0.000 0.484 439 D N 1.560 122.290 120.400 0.550 0.000 2.317 439 D HA 0.084 3.861 4.640 -1.438 0.000 0.252 439 D C 0.703 177.165 176.300 0.269 0.000 1.174 439 D CA 0.223 54.475 54.000 0.422 0.000 0.866 439 D CB 1.417 42.431 40.800 0.357 0.000 1.127 439 D HN 0.559 nan 8.370 nan 0.000 0.467 440 E N 1.866 122.175 120.200 0.181 0.000 2.217 440 E HA -0.316 3.171 4.350 -1.438 0.000 0.219 440 E C 1.536 178.130 176.600 -0.009 0.000 1.070 440 E CA 1.530 57.981 56.400 0.085 0.000 0.889 440 E CB -0.067 29.666 29.700 0.056 0.000 0.768 440 E HN 0.625 nan 8.360 nan 0.000 0.465 441 E N -0.810 119.297 120.200 -0.154 0.000 2.136 441 E HA -0.246 3.242 4.350 -1.438 0.000 0.202 441 E C 1.539 177.954 176.600 -0.310 0.000 1.019 441 E CA 1.620 57.816 56.400 -0.339 0.000 0.819 441 E CB -0.084 29.219 29.700 -0.661 0.000 0.739 441 E HN 0.316 nan 8.360 nan 0.000 0.458 442 F N -0.276 119.735 119.950 0.102 0.000 2.243 442 F HA -0.016 3.650 4.527 -1.435 0.000 0.287 442 F C 2.880 178.723 175.800 0.071 0.000 1.067 442 F CA 1.271 59.324 58.000 0.089 0.000 1.304 442 F CB -1.146 37.921 39.000 0.112 0.000 1.087 442 F HN 0.047 nan 8.300 nan 0.000 0.513 443 T N -1.200 113.504 114.554 0.251 0.000 2.833 443 T HA -0.119 3.369 4.350 -1.438 0.000 0.269 443 T C 2.033 176.792 174.700 0.097 0.000 1.054 443 T CA 1.057 63.245 62.100 0.147 0.000 1.135 443 T CB -0.854 68.097 68.868 0.137 0.000 0.869 443 T HN 0.187 nan 8.240 nan 0.000 0.466 444 A N 1.087 123.957 122.820 0.083 0.000 2.172 444 A HA 0.104 3.561 4.320 -1.438 0.000 0.216 444 A C 1.339 178.955 177.584 0.053 0.000 1.154 444 A CA 0.201 52.271 52.037 0.054 0.000 0.701 444 A CB -0.530 18.491 19.000 0.034 0.000 0.789 444 A HN 0.709 nan 8.150 nan 0.000 0.465 445 Q N 0.095 119.939 119.800 0.073 0.000 2.286 445 Q HA 0.382 3.859 4.340 -1.438 0.000 0.257 445 Q C 0.064 176.104 176.000 0.066 0.000 0.941 445 Q CA -0.330 55.515 55.803 0.071 0.000 0.912 445 Q CB 1.165 29.961 28.738 0.097 0.000 1.192 445 Q HN 0.680 nan 8.270 nan 0.000 0.410 446 M N 2.815 122.447 119.600 0.052 0.000 2.242 446 M HA 0.256 3.874 4.480 -1.438 0.000 0.344 446 M C -0.984 175.346 176.300 0.050 0.000 1.140 446 M CA -0.115 55.214 55.300 0.049 0.000 1.160 446 M CB 0.594 33.218 32.600 0.040 0.000 1.491 446 M HN 0.579 nan 8.290 nan 0.000 0.459 465 R N 1.775 122.273 120.500 -0.004 0.000 2.148 465 R HA 0.146 3.623 4.340 -1.438 0.000 0.223 465 R C 0.522 176.828 176.300 0.010 0.000 1.088 465 R CA 1.083 57.184 56.100 0.001 0.000 0.985 465 R CB 0.320 30.622 30.300 0.003 0.000 0.880 465 R HN -0.030 nan 8.270 nan 0.000 0.451 466 R N 0.880 121.390 120.500 0.017 0.000 2.639 466 R HA 0.290 3.767 4.340 -1.438 0.000 0.273 466 R C -2.525 173.811 176.300 0.060 0.000 1.732 466 R CA -1.630 54.491 56.100 0.034 0.000 1.586 466 R CB 1.588 31.893 30.300 0.008 0.000 1.263 466 R HN 0.186 nan 8.270 nan 0.000 0.615 467 P HA 0.038 nan 4.420 nan 0.000 0.276 467 P C -0.637 176.744 177.300 0.136 0.000 1.244 467 P CA -0.423 62.694 63.100 0.028 0.000 0.801 467 P CB 0.781 32.400 31.700 -0.135 0.000 1.006 468 H N 0.759 119.853 119.070 0.040 0.000 2.764 468 H HA 0.238 3.930 4.556 -1.440 0.000 0.341 468 H C -0.818 174.554 175.328 0.073 0.000 1.072 468 H CA 0.324 56.435 56.048 0.105 0.000 1.444 468 H CB -0.228 29.574 29.762 0.067 0.000 1.458 468 H HN 0.117 nan 8.280 nan 0.000 0.572 469 F N 6.716 126.332 119.950 -0.556 0.000 2.334 469 F HA 0.286 3.954 4.527 -1.432 0.000 0.367 469 F C -1.930 173.626 175.800 -0.406 0.000 1.115 469 F CA -2.792 54.996 58.000 -0.354 0.000 1.116 469 F CB 0.946 39.770 39.000 -0.293 0.000 1.230 469 F HN 0.541 nan 8.300 nan 0.000 0.484 470 P HA 0.002 nan 4.420 nan 0.000 0.264 470 P C -0.374 177.029 177.300 0.172 0.000 1.193 470 P CA 0.256 63.438 63.100 0.137 0.000 0.763 470 P CB 0.355 32.138 31.700 0.138 0.000 0.810 471 Q N 0.696 120.624 119.800 0.213 0.000 2.408 471 Q HA -0.271 3.207 4.340 -1.438 0.000 0.290 471 Q C 0.450 176.582 176.000 0.220 0.000 1.221 471 Q CA 0.171 56.095 55.803 0.202 0.000 0.895 471 Q CB -1.850 26.980 28.738 0.154 0.000 1.241 471 Q HN 0.543 nan 8.270 nan 0.000 0.494 472 F N 0.993 120.993 119.950 0.083 0.000 2.259 472 F HA -0.066 3.591 4.527 -1.449 0.000 0.298 472 F C 0.740 176.615 175.800 0.124 0.000 1.088 472 F CA 0.797 58.845 58.000 0.080 0.000 1.358 472 F CB 0.388 39.385 39.000 -0.005 0.000 1.040 472 F HN 0.078 nan 8.300 nan 0.000 0.505 473 D N -0.014 120.586 120.400 0.334 0.000 2.488 473 D HA 0.060 3.838 4.640 -1.438 0.000 0.238 473 D C -1.125 175.333 176.300 0.263 0.000 1.138 473 D CA 1.181 55.363 54.000 0.303 0.000 0.873 473 D CB 0.229 41.201 40.800 0.287 0.000 1.183 473 D HN 0.317 nan 8.370 nan 0.000 0.458 474 Y N 0.068 120.448 120.300 0.134 0.000 2.519 474 Y HA 0.448 4.135 4.550 -1.438 0.000 0.336 474 Y C -1.615 174.405 175.900 0.198 0.000 1.089 474 Y CA -0.612 57.555 58.100 0.111 0.000 1.025 474 Y CB 1.611 40.090 38.460 0.033 0.000 1.318 474 Y HN 0.302 nan 8.280 nan 0.000 0.452 475 S N 3.853 119.218 115.700 -0.559 0.000 2.672 475 S HA 0.802 4.409 4.470 -1.438 0.000 0.291 475 S C -0.715 173.432 174.600 -0.754 0.000 1.145 475 S CA -0.455 57.532 58.200 -0.355 0.000 1.013 475 S CB 1.384 64.602 63.200 0.029 0.000 1.017 475 S HN 0.950 nan 8.310 nan 0.000 0.487 476 A N 2.685 125.152 122.820 -0.589 0.000 2.406 476 A HA 0.770 4.227 4.320 -1.438 0.000 0.243 476 A C 0.330 177.799 177.584 -0.191 0.000 1.082 476 A CA -0.296 51.540 52.037 -0.335 0.000 0.786 476 A CB 0.122 19.074 19.000 -0.080 0.000 1.029 476 A HN 1.232 nan 8.150 nan 0.000 0.495 477 S N -0.228 115.412 115.700 -0.101 0.000 2.543 477 S HA 0.602 4.210 4.470 -1.438 0.000 0.274 477 S C -0.110 174.479 174.600 -0.018 0.000 1.149 477 S CA -0.091 58.078 58.200 -0.050 0.000 0.866 477 S CB 0.434 63.607 63.200 -0.045 0.000 1.111 477 S HN 2.620 nan 8.310 nan 0.000 0.457 478 S N 0.000 115.696 115.700 -0.007 0.000 2.498 478 S HA 0.000 3.607 4.470 -1.438 0.000 0.327 478 S CA 0.000 58.201 58.200 0.002 0.000 1.107 478 S CB 0.000 63.202 63.200 0.003 0.000 0.593 478 S HN 0.000 nan 8.310 nan 0.000 0.517