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 1e0o_1_B DATA FIRST_RESID 149 DATA SEQUENCE NNKRAPYWTN TEKMEKRLHA VPAANTVKFR cPAGGNPMPT MRWLKNGKEF DATA SEQUENCE KQEHRIGGYK VRNQHWSLIM ESVVPSDKGN YTcVVENEYG SINHTYHLDV DATA SEQUENCE VERSPHRPIL QAGLPANAST VVGGDVEFVc KVYSDAQPHI QWIKHXXXXX DATA SEQUENCE XXXXXXXXXX LKVLKAAGVN TTDKEIEVLY IRNVTFEDAG EYTcLAGNSI DATA SEQUENCE GISFHSAWLT VL 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 149 N HA 0.000 nan 4.740 nan 0.000 0.220 149 N C 0.000 175.517 175.510 0.011 0.000 1.280 149 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 149 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 150 N N 1.300 120.020 118.700 0.033 0.000 2.328 150 N HA 0.133 4.874 4.740 0.000 0.000 0.247 150 N C -0.096 175.482 175.510 0.113 0.000 1.165 150 N CA 0.039 53.125 53.050 0.060 0.000 0.873 150 N CB -0.260 38.263 38.487 0.059 0.000 1.125 150 N HN 0.905 nan 8.380 nan 0.000 0.513 151 K N 0.405 120.867 120.400 0.105 0.000 2.126 151 K HA 0.514 4.835 4.320 0.000 0.000 0.257 151 K C -0.471 176.262 176.600 0.221 0.000 1.007 151 K CA -0.750 55.666 56.287 0.216 0.000 0.928 151 K CB 0.949 33.379 32.500 -0.118 0.000 1.013 151 K HN -0.056 nan 8.250 nan 0.000 0.473 152 R N 0.599 121.346 120.500 0.411 0.000 3.321 152 R HA 0.266 4.607 4.340 0.000 0.000 0.285 152 R C -1.872 174.602 176.300 0.290 0.000 1.149 152 R CA 0.151 56.413 56.100 0.270 0.000 1.191 152 R CB 1.018 31.442 30.300 0.208 0.000 1.276 152 R HN 0.939 nan 8.270 nan 0.000 0.429 153 A N 5.321 128.281 122.820 0.232 0.000 2.371 153 A HA 0.633 4.953 4.320 0.000 0.000 0.257 153 A C -2.143 175.496 177.584 0.092 0.000 1.089 153 A CA -1.450 50.674 52.037 0.146 0.000 0.794 153 A CB -0.057 19.001 19.000 0.098 0.000 1.029 153 A HN 0.550 nan 8.150 nan 0.000 0.488 154 P HA 0.093 nan 4.420 nan 0.000 0.263 154 P C -1.083 176.061 177.300 -0.261 0.000 1.162 154 P CA 1.299 64.254 63.100 -0.241 0.000 0.758 154 P CB -0.179 31.325 31.700 -0.327 0.000 0.773 155 Y N -0.363 119.709 120.300 -0.381 0.000 2.588 155 Y HA 0.618 5.168 4.550 0.000 0.000 0.343 155 Y C -1.041 174.650 175.900 -0.348 0.000 1.065 155 Y CA -1.831 56.024 58.100 -0.409 0.000 1.038 155 Y CB 0.694 39.038 38.460 -0.192 0.000 1.297 155 Y HN 0.310 nan 8.280 nan 0.000 0.467 156 W N 1.513 122.799 121.300 -0.024 0.000 2.266 156 W HA 0.375 5.035 4.660 0.000 0.000 0.317 156 W C 0.784 177.291 176.519 -0.020 0.000 1.310 156 W CA -0.096 57.177 57.345 -0.120 0.000 1.207 156 W CB 1.690 31.089 29.460 -0.102 0.000 1.199 156 W HN 0.794 nan 8.180 nan 0.000 0.544 157 T N -0.251 114.414 114.554 0.185 0.000 3.186 157 T HA 0.221 4.571 4.350 0.000 0.000 0.257 157 T C 0.005 174.784 174.700 0.132 0.000 1.029 157 T CA -0.191 62.004 62.100 0.158 0.000 0.916 157 T CB -0.500 68.425 68.868 0.095 0.000 1.041 157 T HN 0.504 nan 8.240 nan 0.000 0.562 158 N N -0.372 118.392 118.700 0.107 0.000 3.286 158 N HA 0.134 4.874 4.740 0.000 0.000 0.169 158 N C 0.564 176.071 175.510 -0.005 0.000 1.375 158 N CA 0.040 53.126 53.050 0.060 0.000 1.093 158 N CB 0.343 38.870 38.487 0.066 0.000 1.659 158 N HN 0.039 nan 8.380 nan 0.000 0.629 159 T N -0.052 114.503 114.554 0.001 0.000 2.778 159 T HA -0.205 4.145 4.350 0.000 0.000 0.269 159 T C 1.797 176.459 174.700 -0.064 0.000 1.050 159 T CA 2.071 64.126 62.100 -0.075 0.000 1.137 159 T CB 0.025 68.885 68.868 -0.014 0.000 0.860 159 T HN 0.559 nan 8.240 nan 0.000 0.468 160 E N 0.880 121.074 120.200 -0.010 0.000 2.153 160 E HA -0.178 4.172 4.350 0.000 0.000 0.194 160 E C 1.827 178.437 176.600 0.017 0.000 0.988 160 E CA 1.185 57.589 56.400 0.007 0.000 0.811 160 E CB -0.334 29.379 29.700 0.022 0.000 0.746 160 E HN 0.475 nan 8.360 nan 0.000 0.466 161 K N -0.046 120.365 120.400 0.018 0.000 2.439 161 K HA 0.067 4.388 4.320 0.000 0.000 0.197 161 K C 1.644 178.296 176.600 0.087 0.000 1.041 161 K CA 0.885 57.204 56.287 0.053 0.000 0.970 161 K CB -0.023 32.516 32.500 0.065 0.000 0.773 161 K HN 0.266 nan 8.250 nan 0.000 0.479 162 M N -0.417 119.188 119.600 0.008 0.000 2.356 162 M HA 0.090 4.570 4.480 0.000 0.000 0.262 162 M C 1.359 177.722 176.300 0.106 0.000 1.097 162 M CA 0.133 55.463 55.300 0.050 0.000 0.991 162 M CB 0.514 32.832 32.600 -0.471 0.000 1.450 162 M HN 0.034 nan 8.290 nan 0.000 0.495 163 E N 2.157 122.403 120.200 0.077 0.000 2.085 163 E HA -0.142 4.209 4.350 0.000 0.000 0.194 163 E C 0.700 177.376 176.600 0.126 0.000 0.994 163 E CA 1.053 57.497 56.400 0.074 0.000 0.801 163 E CB 0.307 30.033 29.700 0.045 0.000 0.743 163 E HN 0.262 nan 8.360 nan 0.000 0.453 164 K N 0.877 121.375 120.400 0.164 0.000 2.228 164 K HA 0.038 4.358 4.320 0.000 0.000 0.284 164 K C 0.776 177.554 176.600 0.296 0.000 1.088 164 K CA -0.102 56.261 56.287 0.126 0.000 0.941 164 K CB 0.418 32.919 32.500 0.001 0.000 1.158 164 K HN -0.014 nan 8.250 nan 0.000 0.438 165 R N 2.869 123.511 120.500 0.237 0.000 2.080 165 R HA 0.042 4.383 4.340 0.000 0.000 0.222 165 R C 0.231 176.723 176.300 0.320 0.000 1.107 165 R CA 0.469 56.749 56.100 0.300 0.000 0.980 165 R CB 0.169 30.540 30.300 0.119 0.000 0.879 165 R HN 0.397 nan 8.270 nan 0.000 0.439 166 L N 1.910 123.246 121.223 0.189 0.000 2.260 166 L HA 0.233 4.573 4.340 0.000 0.000 0.289 166 L C -1.450 175.488 176.870 0.114 0.000 1.057 166 L CA -0.168 54.794 54.840 0.203 0.000 0.811 166 L CB 0.850 43.000 42.059 0.151 0.000 1.184 166 L HN 0.098 nan 8.230 nan 0.000 0.429 167 H N 4.672 123.845 119.070 0.172 0.000 2.685 167 H HA 0.665 5.221 4.556 0.000 0.000 0.286 167 H C -0.282 175.090 175.328 0.074 0.000 1.102 167 H CA 0.113 56.240 56.048 0.132 0.000 1.254 167 H CB 1.048 30.938 29.762 0.213 0.000 1.397 167 H HN 0.783 nan 8.280 nan 0.000 0.473 168 A N 4.037 126.915 122.820 0.096 0.000 2.256 168 A HA 0.615 4.936 4.320 0.000 0.000 0.317 168 A C -0.523 177.085 177.584 0.039 0.000 1.318 168 A CA -0.563 51.511 52.037 0.063 0.000 0.894 168 A CB 0.013 19.039 19.000 0.043 0.000 1.165 168 A HN 0.519 nan 8.150 nan 0.000 0.525 169 V N -0.145 119.790 119.914 0.034 0.000 3.114 169 V HA 0.777 4.898 4.120 0.000 0.000 0.308 169 V C -3.280 172.815 176.094 0.001 0.000 1.168 169 V CA -2.757 59.550 62.300 0.011 0.000 1.015 169 V CB 1.803 33.630 31.823 0.006 0.000 1.050 169 V HN 0.525 nan 8.190 nan 0.000 0.433 170 P HA 0.432 nan 4.420 nan 0.000 0.276 170 P C -0.078 177.216 177.300 -0.010 0.000 1.230 170 P CA 0.333 63.428 63.100 -0.009 0.000 0.776 170 P CB 0.768 32.456 31.700 -0.020 0.000 0.888 171 A N 3.427 126.247 122.820 -0.001 0.000 2.507 171 A HA 0.377 4.697 4.320 0.000 0.000 0.235 171 A C 1.315 178.894 177.584 -0.008 0.000 1.070 171 A CA 0.867 52.903 52.037 -0.002 0.000 0.768 171 A CB -1.179 17.826 19.000 0.008 0.000 1.011 171 A HN 0.789 nan 8.150 nan 0.000 0.502 172 A N 1.272 124.083 122.820 -0.014 0.000 3.614 172 A HA -0.149 4.171 4.320 0.000 0.000 0.246 172 A C 0.674 178.237 177.584 -0.034 0.000 1.044 172 A CA 0.743 52.769 52.037 -0.019 0.000 1.548 172 A CB -2.625 16.369 19.000 -0.010 0.000 0.974 172 A HN 0.888 nan 8.150 nan 0.000 0.844 173 N N -0.009 118.666 118.700 -0.042 0.000 2.317 173 N HA 0.404 5.144 4.740 0.000 0.000 0.245 173 N C -0.163 175.295 175.510 -0.085 0.000 1.294 173 N CA 1.045 54.060 53.050 -0.059 0.000 0.924 173 N CB 0.312 38.764 38.487 -0.059 0.000 1.186 173 N HN 0.415 nan 8.380 nan 0.000 0.495 174 T N 0.637 115.127 114.554 -0.107 0.000 2.829 174 T HA 0.449 4.800 4.350 0.000 0.000 0.280 174 T C -0.425 174.151 174.700 -0.208 0.000 0.999 174 T CA -0.563 61.448 62.100 -0.148 0.000 0.983 174 T CB 1.645 70.435 68.868 -0.129 0.000 0.968 174 T HN 0.079 nan 8.240 nan 0.000 0.446 175 V N 2.930 122.650 119.914 -0.324 0.000 2.735 175 V HA 0.606 4.726 4.120 0.000 0.000 0.310 175 V C -0.266 175.429 176.094 -0.665 0.000 1.061 175 V CA -0.932 61.066 62.300 -0.504 0.000 0.913 175 V CB 2.170 33.584 31.823 -0.681 0.000 1.005 175 V HN 0.737 nan 8.190 nan 0.000 0.428 176 K N 2.785 122.789 120.400 -0.659 0.000 2.345 176 K HA 0.691 5.011 4.320 0.000 0.000 0.255 176 K C -1.947 174.269 176.600 -0.639 0.000 0.934 176 K CA -0.479 55.464 56.287 -0.574 0.000 0.801 176 K CB 1.398 33.729 32.500 -0.281 0.000 1.137 176 K HN 0.435 nan 8.250 nan 0.000 0.424 177 F N 2.765 122.454 119.950 -0.434 0.000 2.495 177 F HA 0.555 5.082 4.527 0.000 0.000 0.327 177 F C 0.168 175.971 175.800 0.004 0.000 1.103 177 F CA -0.804 56.925 58.000 -0.452 0.000 0.949 177 F CB 1.686 40.430 39.000 -0.427 0.000 1.142 177 F HN 0.301 nan 8.300 nan 0.000 0.457 178 R N 1.594 122.335 120.500 0.401 0.000 2.744 178 R HA 0.700 5.040 4.340 0.000 0.000 0.279 178 R C -1.703 174.879 176.300 0.470 0.000 0.977 178 R CA -0.599 55.775 56.100 0.456 0.000 0.906 178 R CB 1.873 32.338 30.300 0.275 0.000 1.197 178 R HN 0.637 nan 8.270 nan 0.000 0.463 179 c N 2.427 121.254 118.600 0.379 0.000 3.418 179 c HA 0.268 4.838 4.570 0.000 0.000 0.238 179 c C -2.562 171.480 174.090 -0.081 0.000 1.205 179 c CA -1.468 54.869 56.329 0.012 0.000 1.376 179 c CB 0.799 43.301 42.510 -0.013 0.000 1.826 179 c HN 0.510 nan 8.230 nan 0.000 0.513 180 P HA 0.295 nan 4.420 nan 0.000 0.269 180 P C -0.118 176.933 177.300 -0.415 0.000 1.263 180 P CA 0.952 63.910 63.100 -0.237 0.000 0.813 180 P CB 0.512 32.254 31.700 0.071 0.000 0.868 181 A N 3.599 125.692 122.820 -1.212 0.000 2.322 181 A HA 0.892 5.212 4.320 0.000 0.000 0.327 181 A C 0.153 177.352 177.584 -0.641 0.000 1.134 181 A CA -0.528 51.009 52.037 -0.833 0.000 0.831 181 A CB 1.405 19.758 19.000 -1.079 0.000 1.288 181 A HN 0.478 nan 8.150 nan 0.000 0.472 182 G N -1.671 106.585 108.800 -0.907 0.000 2.658 182 G HA2 0.826 4.787 3.960 0.000 0.000 0.292 182 G HA3 0.826 4.787 3.960 0.000 0.000 0.292 182 G C -0.300 173.964 174.900 -1.060 0.000 1.320 182 G CA -0.399 44.100 45.100 -1.002 0.000 0.933 182 G HN 2.053 nan 8.290 nan 0.000 0.476 183 G N -0.471 108.142 108.800 -0.311 0.000 2.352 183 G HA2 0.362 4.322 3.960 0.000 0.000 0.303 183 G HA3 0.362 4.322 3.960 0.000 0.000 0.303 183 G C -1.981 172.970 174.900 0.084 0.000 1.593 183 G CA -0.754 44.366 45.100 0.034 0.000 0.963 183 G HN 0.875 nan 8.290 nan 0.000 0.685 184 N N 1.335 120.097 118.700 0.104 0.000 2.480 184 N HA 0.556 5.297 4.740 0.000 0.000 0.289 184 N C -2.861 172.630 175.510 -0.033 0.000 1.073 184 N CA -1.238 51.846 53.050 0.055 0.000 0.885 184 N CB 3.095 41.642 38.487 0.100 0.000 1.421 184 N HN 0.214 nan 8.380 nan 0.000 0.503 185 P HA 0.017 nan 4.420 nan 0.000 0.270 185 P C 0.022 177.299 177.300 -0.038 0.000 1.221 185 P CA -0.142 62.908 63.100 -0.084 0.000 0.788 185 P CB 0.555 32.172 31.700 -0.138 0.000 0.904 186 M N 3.257 122.861 119.600 0.006 0.000 2.269 186 M HA 0.157 4.638 4.480 0.000 0.000 0.350 186 M C -2.236 174.106 176.300 0.071 0.000 1.429 186 M CA -1.291 54.045 55.300 0.061 0.000 1.063 186 M CB -0.389 32.251 32.600 0.067 0.000 1.841 186 M HN 0.173 nan 8.290 nan 0.000 0.455 187 P HA 0.122 nan 4.420 nan 0.000 0.270 187 P C -0.907 176.538 177.300 0.242 0.000 1.223 187 P CA -0.344 62.813 63.100 0.096 0.000 0.785 187 P CB 0.592 32.280 31.700 -0.020 0.000 0.923 188 T N 1.029 115.677 114.554 0.156 0.000 2.943 188 T HA 0.685 5.035 4.350 0.000 0.000 0.284 188 T C -0.679 174.173 174.700 0.252 0.000 1.015 188 T CA -0.751 61.464 62.100 0.192 0.000 1.042 188 T CB 0.199 69.125 68.868 0.097 0.000 1.055 188 T HN 0.355 nan 8.240 nan 0.000 0.500 189 M N 3.890 123.669 119.600 0.300 0.000 2.395 189 M HA 0.659 5.139 4.480 0.000 0.000 0.307 189 M C -1.194 175.231 176.300 0.208 0.000 1.091 189 M CA -0.676 54.793 55.300 0.283 0.000 0.919 189 M CB 1.517 34.441 32.600 0.541 0.000 1.662 189 M HN 0.788 nan 8.290 nan 0.000 0.440 190 R N 2.305 122.855 120.500 0.084 0.000 2.774 190 R HA 0.663 5.003 4.340 0.000 0.000 0.272 190 R C -2.331 173.965 176.300 -0.006 0.000 1.000 190 R CA -0.837 55.357 56.100 0.156 0.000 0.906 190 R CB 1.252 31.632 30.300 0.132 0.000 1.227 190 R HN 0.697 nan 8.270 nan 0.000 0.468 191 W N 1.242 122.673 121.300 0.218 0.000 2.666 191 W HA 0.520 5.181 4.660 0.000 0.000 0.334 191 W C -1.125 175.512 176.519 0.197 0.000 1.051 191 W CA -0.818 56.659 57.345 0.219 0.000 1.224 191 W CB 1.861 31.482 29.460 0.269 0.000 1.405 191 W HN 0.213 nan 8.180 nan 0.000 0.513 192 L N 3.128 124.549 121.223 0.329 0.000 2.356 192 L HA 0.400 4.740 4.340 0.000 0.000 0.277 192 L C -0.128 176.750 176.870 0.013 0.000 0.996 192 L CA -1.618 53.325 54.840 0.172 0.000 0.822 192 L CB 1.618 43.717 42.059 0.067 0.000 1.256 192 L HN 0.306 nan 8.230 nan 0.000 0.413 193 K N 3.573 123.914 120.400 -0.099 0.000 2.234 193 K HA 0.258 4.578 4.320 0.000 0.000 0.277 193 K C -0.065 176.386 176.600 -0.249 0.000 1.038 193 K CA -0.309 55.707 56.287 -0.451 0.000 0.888 193 K CB 0.404 32.580 32.500 -0.540 0.000 1.091 193 K HN 0.588 nan 8.250 nan 0.000 0.467 194 N N 3.290 121.815 118.700 -0.291 0.000 2.710 194 N HA -0.260 4.480 4.740 0.000 0.000 0.249 194 N C 0.627 176.087 175.510 -0.083 0.000 1.059 194 N CA 1.402 54.357 53.050 -0.159 0.000 0.720 194 N CB -1.151 37.256 38.487 -0.133 0.000 0.983 194 N HN 1.091 nan 8.380 nan 0.000 0.544 195 G N -2.574 106.187 108.800 -0.065 0.000 2.729 195 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 195 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 195 G C 0.258 175.167 174.900 0.015 0.000 1.252 195 G CA 1.196 46.282 45.100 -0.024 0.000 0.751 195 G HN 0.954 nan 8.290 nan 0.000 0.527 196 K N 1.314 121.735 120.400 0.035 0.000 2.090 196 K HA 0.784 5.104 4.320 0.000 0.000 0.250 196 K C 0.464 177.157 176.600 0.155 0.000 1.004 196 K CA 0.559 56.898 56.287 0.086 0.000 0.919 196 K CB 0.240 32.793 32.500 0.089 0.000 1.045 196 K HN 1.056 nan 8.250 nan 0.000 0.471 197 E N 0.179 120.487 120.200 0.180 0.000 2.653 197 E HA -0.053 4.297 4.350 0.000 0.000 0.264 197 E C -0.938 175.869 176.600 0.345 0.000 0.949 197 E CA 0.054 56.588 56.400 0.224 0.000 0.953 197 E CB 0.046 29.848 29.700 0.170 0.000 0.925 197 E HN 0.435 nan 8.360 nan 0.000 0.475 198 F N 4.748 124.776 119.950 0.130 0.000 2.509 198 F HA 0.280 4.807 4.527 0.000 0.000 0.344 198 F C 0.276 176.034 175.800 -0.070 0.000 1.197 198 F CA -0.441 57.624 58.000 0.107 0.000 1.294 198 F CB -0.879 38.160 39.000 0.065 0.000 1.643 198 F HN 0.475 nan 8.300 nan 0.000 0.596 199 K N 1.975 121.992 120.400 -0.639 0.000 2.559 199 K HA -0.066 4.254 4.320 0.000 0.000 0.279 199 K C 1.215 177.546 176.600 -0.448 0.000 0.967 199 K CA 0.584 56.466 56.287 -0.676 0.000 1.000 199 K CB -0.012 31.948 32.500 -0.899 0.000 0.890 199 K HN 0.710 nan 8.250 nan 0.000 0.501 200 Q N 1.069 120.733 119.800 -0.228 0.000 2.061 200 Q HA -0.186 4.155 4.340 0.000 0.000 0.204 200 Q C 1.806 177.716 176.000 -0.150 0.000 0.984 200 Q CA 2.666 58.306 55.803 -0.271 0.000 0.846 200 Q CB 0.122 28.653 28.738 -0.346 0.000 0.902 200 Q HN 0.893 nan 8.270 nan 0.000 0.421 201 E N -0.802 119.345 120.200 -0.090 0.000 2.505 201 E HA -0.180 4.170 4.350 0.000 0.000 0.197 201 E C 0.218 176.933 176.600 0.192 0.000 1.111 201 E CA 0.657 57.077 56.400 0.034 0.000 0.887 201 E CB -0.621 29.106 29.700 0.046 0.000 0.913 201 E HN 0.670 nan 8.360 nan 0.000 0.517 202 H N 1.142 120.250 119.070 0.063 0.000 2.543 202 H HA 0.146 4.702 4.556 0.000 0.000 0.269 202 H C 0.363 175.817 175.328 0.210 0.000 1.005 202 H CA 0.029 56.173 56.048 0.159 0.000 1.146 202 H CB 0.241 30.176 29.762 0.288 0.000 1.353 202 H HN 0.195 nan 8.280 nan 0.000 0.595 203 R N -0.147 120.512 120.500 0.264 0.000 2.644 203 R HA 0.147 4.487 4.340 0.000 0.000 0.257 203 R C -1.548 174.830 176.300 0.130 0.000 1.082 203 R CA -1.001 55.231 56.100 0.220 0.000 0.927 203 R CB 0.665 31.154 30.300 0.315 0.000 1.258 203 R HN -0.067 nan 8.270 nan 0.000 0.459 204 I N 2.558 123.185 120.570 0.095 0.000 2.872 204 I HA 0.242 4.412 4.170 0.000 0.000 0.291 204 I C 1.432 177.575 176.117 0.044 0.000 1.216 204 I CA 2.077 63.410 61.300 0.055 0.000 1.424 204 I CB 0.754 38.779 38.000 0.042 0.000 1.351 204 I HN 1.002 nan 8.210 nan 0.000 0.592 205 G N 4.080 112.889 108.800 0.014 0.000 2.212 205 G HA2 -0.112 3.849 3.960 0.000 0.000 0.266 205 G HA3 -0.112 3.849 3.960 0.000 0.000 0.266 205 G C 1.304 176.190 174.900 -0.022 0.000 0.978 205 G CA 0.663 45.760 45.100 -0.005 0.000 0.632 205 G HN 2.115 nan 8.290 nan 0.000 0.537 206 G N -0.657 108.137 108.800 -0.010 0.000 2.598 206 G HA2 0.280 4.240 3.960 0.000 0.000 0.269 206 G HA3 0.280 4.240 3.960 0.000 0.000 0.269 206 G C -0.042 174.860 174.900 0.005 0.000 1.289 206 G CA 1.050 46.109 45.100 -0.069 0.000 0.926 206 G HN 2.361 nan 8.290 nan 0.000 0.567 207 Y N -2.285 117.916 120.300 -0.164 0.000 2.521 207 Y HA 0.818 5.368 4.550 0.000 0.000 0.332 207 Y C -0.433 175.381 175.900 -0.145 0.000 1.121 207 Y CA -0.945 57.067 58.100 -0.147 0.000 1.037 207 Y CB 1.146 39.527 38.460 -0.132 0.000 1.330 207 Y HN 0.759 nan 8.280 nan 0.000 0.452 208 K N 2.082 122.441 120.400 -0.069 0.000 2.095 208 K HA 0.831 5.152 4.320 0.000 0.000 0.252 208 K C -1.599 175.001 176.600 -0.001 0.000 0.977 208 K CA -0.868 55.356 56.287 -0.105 0.000 0.900 208 K CB 1.585 34.031 32.500 -0.090 0.000 1.060 208 K HN 0.705 nan 8.250 nan 0.000 0.449 209 V N 3.418 123.332 119.914 -0.001 0.000 2.638 209 V HA 0.410 4.531 4.120 0.000 0.000 0.306 209 V C -0.625 175.505 176.094 0.060 0.000 1.052 209 V CA -0.995 61.351 62.300 0.076 0.000 0.885 209 V CB 1.710 33.636 31.823 0.171 0.000 0.999 209 V HN 0.686 nan 8.190 nan 0.000 0.424 210 R N 2.991 123.545 120.500 0.089 0.000 2.505 210 R HA 0.304 4.645 4.340 0.000 0.000 0.284 210 R C 1.225 177.581 176.300 0.094 0.000 1.324 210 R CA -0.217 55.937 56.100 0.089 0.000 1.432 210 R CB 0.490 30.843 30.300 0.089 0.000 1.107 210 R HN 0.984 nan 8.270 nan 0.000 0.587 211 N N 0.296 119.002 118.700 0.010 0.000 2.091 211 N HA -0.315 4.425 4.740 0.000 0.000 0.193 211 N C 1.520 176.783 175.510 -0.411 0.000 1.021 211 N CA 1.449 54.399 53.050 -0.167 0.000 0.862 211 N CB -0.002 38.391 38.487 -0.156 0.000 1.018 211 N HN 0.460 nan 8.380 nan 0.000 0.429 212 Q N 1.487 121.132 119.800 -0.258 0.000 2.226 212 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 212 Q C 1.294 176.992 176.000 -0.504 0.000 0.975 212 Q CA 1.424 56.993 55.803 -0.391 0.000 0.866 212 Q CB -0.962 27.608 28.738 -0.279 0.000 0.915 212 Q HN 0.730 nan 8.270 nan 0.000 0.440 213 H N -3.715 115.284 119.070 -0.119 0.000 2.592 213 H HA 0.134 4.690 4.556 0.000 0.000 0.279 213 H C -0.569 174.894 175.328 0.225 0.000 1.089 213 H CA -0.515 55.558 56.048 0.041 0.000 1.150 213 H CB 0.031 29.827 29.762 0.057 0.000 1.575 213 H HN 0.724 nan 8.280 nan 0.000 0.547 214 W N 2.788 124.213 121.300 0.208 0.000 6.351 214 W HA -0.244 4.416 4.660 0.000 0.000 0.403 214 W C 0.074 176.806 176.519 0.355 0.000 1.540 214 W CA 0.579 58.078 57.345 0.257 0.000 1.055 214 W CB -2.050 27.538 29.460 0.213 0.000 2.721 214 W HN 0.168 nan 8.180 nan 0.000 1.542 215 S N -0.780 115.206 115.700 0.476 0.000 2.634 215 S HA 0.861 5.331 4.470 0.000 0.000 0.296 215 S C -0.983 173.706 174.600 0.149 0.000 1.104 215 S CA -1.362 57.054 58.200 0.361 0.000 0.920 215 S CB 2.690 66.004 63.200 0.191 0.000 1.111 215 S HN 0.315 nan 8.310 nan 0.000 0.493 216 L N 1.146 122.251 121.223 -0.196 0.000 2.346 216 L HA 0.770 5.110 4.340 0.000 0.000 0.274 216 L C -1.467 175.155 176.870 -0.415 0.000 1.007 216 L CA -0.944 53.562 54.840 -0.557 0.000 0.818 216 L CB 1.142 42.282 42.059 -1.533 0.000 1.284 216 L HN 0.881 nan 8.230 nan 0.000 0.424 217 I N 5.213 125.616 120.570 -0.278 0.000 2.607 217 I HA 0.416 4.586 4.170 0.000 0.000 0.290 217 I C -1.045 174.953 176.117 -0.198 0.000 1.129 217 I CA -0.452 60.681 61.300 -0.278 0.000 1.042 217 I CB 2.146 40.035 38.000 -0.185 0.000 1.242 217 I HN 0.582 nan 8.210 nan 0.000 0.421 218 M N 5.730 125.161 119.600 -0.282 0.000 2.190 218 M HA 0.434 4.914 4.480 0.000 0.000 0.312 218 M C -0.761 175.440 176.300 -0.165 0.000 0.990 218 M CA -0.545 54.650 55.300 -0.175 0.000 0.927 218 M CB 2.241 34.708 32.600 -0.223 0.000 1.571 218 M HN 0.448 nan 8.290 nan 0.000 0.427 219 E N 0.704 120.846 120.200 -0.097 0.000 2.250 219 E HA 0.308 4.659 4.350 0.000 0.000 0.265 219 E C -0.014 176.551 176.600 -0.059 0.000 1.033 219 E CA -0.720 55.629 56.400 -0.086 0.000 0.888 219 E CB 1.416 31.074 29.700 -0.070 0.000 1.151 219 E HN 0.698 nan 8.360 nan 0.000 0.412 220 S N 0.514 116.181 115.700 -0.054 0.000 3.336 220 S HA -0.152 4.318 4.470 0.000 0.000 0.362 220 S C -0.005 174.578 174.600 -0.028 0.000 0.941 220 S CA -0.369 57.809 58.200 -0.035 0.000 1.297 220 S CB -1.146 62.040 63.200 -0.023 0.000 0.915 220 S HN 0.375 nan 8.310 nan 0.000 0.527 221 V N 3.180 123.067 119.914 -0.044 0.000 2.788 221 V HA 0.324 4.444 4.120 0.000 0.000 0.307 221 V C 0.770 176.859 176.094 -0.008 0.000 1.069 221 V CA 0.738 63.016 62.300 -0.036 0.000 1.173 221 V CB 1.299 33.082 31.823 -0.067 0.000 0.925 221 V HN 0.755 nan 8.190 nan 0.000 0.492 222 V N 2.806 122.728 119.914 0.013 0.000 3.040 222 V HA 0.548 4.668 4.120 0.000 0.000 0.312 222 V C -2.231 173.882 176.094 0.031 0.000 1.115 222 V CA -1.988 60.326 62.300 0.023 0.000 0.998 222 V CB 1.590 33.432 31.823 0.032 0.000 1.042 222 V HN 0.567 nan 8.190 nan 0.000 0.433 223 P HA -0.100 nan 4.420 nan 0.000 0.218 223 P C 1.713 179.035 177.300 0.037 0.000 1.146 223 P CA 1.975 65.092 63.100 0.029 0.000 0.820 223 P CB 0.150 31.866 31.700 0.025 0.000 0.778 224 S N -0.670 115.057 115.700 0.045 0.000 2.423 224 S HA -0.136 4.334 4.470 0.000 0.000 0.231 224 S C 1.382 176.026 174.600 0.073 0.000 1.014 224 S CA 1.236 59.468 58.200 0.053 0.000 0.965 224 S CB -0.910 62.326 63.200 0.060 0.000 0.785 224 S HN 0.282 nan 8.310 nan 0.000 0.495 225 D N 1.968 122.423 120.400 0.092 0.000 2.264 225 D HA 0.037 4.677 4.640 0.000 0.000 0.208 225 D C 1.130 177.516 176.300 0.143 0.000 0.966 225 D CA 0.790 54.878 54.000 0.147 0.000 0.864 225 D CB -0.574 40.301 40.800 0.125 0.000 0.933 225 D HN 0.485 nan 8.370 nan 0.000 0.499 226 K N 1.087 121.528 120.400 0.068 0.000 2.569 226 K HA 0.386 4.706 4.320 0.000 0.000 0.280 226 K C 0.838 177.422 176.600 -0.026 0.000 0.984 226 K CA 0.808 57.104 56.287 0.016 0.000 1.064 226 K CB -0.272 32.229 32.500 0.001 0.000 0.866 226 K HN 0.367 nan 8.250 nan 0.000 0.492 227 G N 0.677 109.411 108.800 -0.111 0.000 2.356 227 G HA2 0.213 4.173 3.960 0.000 0.000 0.266 227 G HA3 0.213 4.173 3.960 0.000 0.000 0.266 227 G C -1.657 173.133 174.900 -0.182 0.000 1.312 227 G CA -0.523 44.481 45.100 -0.160 0.000 0.922 227 G HN 0.758 nan 8.290 nan 0.000 0.480 228 N N 0.242 118.781 118.700 -0.267 0.000 2.417 228 N HA 0.537 5.277 4.740 0.000 0.000 0.274 228 N C -1.663 173.571 175.510 -0.460 0.000 0.987 228 N CA -0.134 52.804 53.050 -0.187 0.000 0.912 228 N CB 1.470 39.911 38.487 -0.076 0.000 1.177 228 N HN 0.383 nan 8.380 nan 0.000 0.490 229 Y N 0.592 120.838 120.300 -0.090 0.000 2.342 229 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 229 Y C 0.524 176.441 175.900 0.029 0.000 0.965 229 Y CA -0.428 57.656 58.100 -0.027 0.000 1.159 229 Y CB 1.578 40.018 38.460 -0.033 0.000 1.157 229 Y HN 0.197 nan 8.280 nan 0.000 0.486 230 T N 3.494 118.137 114.554 0.147 0.000 2.824 230 T HA 0.428 4.778 4.350 0.000 0.000 0.282 230 T C -0.383 174.180 174.700 -0.229 0.000 0.993 230 T CA -0.745 61.319 62.100 -0.060 0.000 0.967 230 T CB 0.228 69.037 68.868 -0.098 0.000 0.960 230 T HN 0.787 nan 8.240 nan 0.000 0.441 231 c N 1.647 119.874 118.600 -0.622 0.000 2.382 231 c HA 0.921 5.491 4.570 0.000 0.000 0.363 231 c C -0.050 173.800 174.090 -0.401 0.000 1.213 231 c CA -0.781 54.920 56.329 -1.046 0.000 2.363 231 c CB -0.131 41.550 42.510 -1.382 0.000 2.397 231 c HN 0.625 nan 8.230 nan 0.000 0.573 232 V N 2.950 122.684 119.914 -0.300 0.000 2.445 232 V HA 0.312 4.432 4.120 0.000 0.000 0.283 232 V C -0.206 175.839 176.094 -0.081 0.000 1.014 232 V CA -0.202 62.024 62.300 -0.123 0.000 0.852 232 V CB 1.119 32.896 31.823 -0.076 0.000 1.021 232 V HN 0.877 nan 8.190 nan 0.000 0.435 233 V N 5.658 125.520 119.914 -0.087 0.000 2.432 233 V HA 0.596 4.716 4.120 0.000 0.000 0.275 233 V C 0.128 176.149 176.094 -0.122 0.000 1.043 233 V CA -0.135 62.098 62.300 -0.112 0.000 0.925 233 V CB 1.265 32.931 31.823 -0.262 0.000 0.985 233 V HN 1.045 nan 8.190 nan 0.000 0.466 234 E N 4.062 124.226 120.200 -0.061 0.000 2.412 234 E HA 0.680 5.030 4.350 0.000 0.000 0.279 234 E C -1.492 175.080 176.600 -0.047 0.000 0.984 234 E CA -1.085 55.278 56.400 -0.061 0.000 0.788 234 E CB 2.425 32.102 29.700 -0.039 0.000 1.277 234 E HN 0.655 nan 8.360 nan 0.000 0.455 235 N N -0.820 117.837 118.700 -0.071 0.000 3.204 235 N HA 0.088 4.829 4.740 0.000 0.000 0.285 235 N C 0.048 175.492 175.510 -0.109 0.000 1.536 235 N CA -0.553 52.427 53.050 -0.116 0.000 0.832 235 N CB 0.243 38.611 38.487 -0.197 0.000 1.645 235 N HN 0.692 nan 8.380 nan 0.000 0.586 236 E N -1.569 118.520 120.200 -0.185 0.000 2.418 236 E HA -0.102 4.248 4.350 0.000 0.000 0.197 236 E C 0.031 176.745 176.600 0.190 0.000 1.026 236 E CA 0.899 57.278 56.400 -0.034 0.000 0.862 236 E CB -0.412 29.280 29.700 -0.014 0.000 0.799 236 E HN 0.525 nan 8.360 nan 0.000 0.518 237 Y N 0.936 121.230 120.300 -0.011 0.000 2.482 237 Y HA 0.424 4.974 4.550 0.000 0.000 0.270 237 Y C 1.197 177.079 175.900 -0.030 0.000 1.152 237 Y CA -0.014 58.076 58.100 -0.016 0.000 1.292 237 Y CB 0.656 39.110 38.460 -0.010 0.000 1.070 237 Y HN 0.196 nan 8.280 nan 0.000 0.528 238 G N -0.640 108.218 108.800 0.096 0.000 2.359 238 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 238 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 238 G C -1.297 173.580 174.900 -0.040 0.000 1.300 238 G CA -0.435 44.676 45.100 0.019 0.000 0.888 238 G HN 0.303 nan 8.290 nan 0.000 0.541 239 S N -1.356 114.299 115.700 -0.074 0.000 2.579 239 S HA 0.856 5.326 4.470 0.000 0.000 0.272 239 S C -0.599 173.898 174.600 -0.172 0.000 1.141 239 S CA -0.269 57.860 58.200 -0.119 0.000 0.843 239 S CB 1.895 65.048 63.200 -0.078 0.000 1.122 239 S HN 1.966 nan 8.310 nan 0.000 0.468 240 I N -0.729 119.691 120.570 -0.250 0.000 2.969 240 I HA 0.722 4.892 4.170 0.000 0.000 0.307 240 I C -1.348 174.693 176.117 -0.128 0.000 1.149 240 I CA -0.960 60.156 61.300 -0.307 0.000 1.008 240 I CB 2.379 39.895 38.000 -0.807 0.000 1.232 240 I HN 0.949 nan 8.210 nan 0.000 0.435 241 N N 1.463 120.206 118.700 0.072 0.000 2.610 241 N HA 0.477 5.217 4.740 0.000 0.000 0.264 241 N C -1.912 173.784 175.510 0.310 0.000 1.348 241 N CA -0.641 52.502 53.050 0.154 0.000 0.819 241 N CB 2.758 41.252 38.487 0.012 0.000 1.521 241 N HN 0.929 nan 8.380 nan 0.000 0.497 242 H N -0.599 118.448 119.070 -0.038 0.000 3.016 242 H HA 0.443 4.999 4.556 0.000 0.000 0.362 242 H C -1.428 173.697 175.328 -0.338 0.000 1.233 242 H CA -0.337 55.574 56.048 -0.229 0.000 1.124 242 H CB 2.626 32.089 29.762 -0.498 0.000 1.850 242 H HN 0.652 nan 8.280 nan 0.000 0.549 243 T N 3.228 117.193 114.554 -0.982 0.000 2.937 243 T HA 0.270 4.620 4.350 0.000 0.000 0.297 243 T C -1.319 172.929 174.700 -0.753 0.000 0.991 243 T CA -0.543 61.160 62.100 -0.661 0.000 0.990 243 T CB 0.482 69.143 68.868 -0.345 0.000 0.991 243 T HN 0.253 nan 8.240 nan 0.000 0.440 244 Y N 1.560 121.647 120.300 -0.355 0.000 2.387 244 Y HA 0.528 5.079 4.550 0.000 0.000 0.330 244 Y C 0.412 176.232 175.900 -0.133 0.000 1.133 244 Y CA -0.932 56.969 58.100 -0.332 0.000 1.152 244 Y CB 1.022 38.965 38.460 -0.861 0.000 1.215 244 Y HN 0.665 nan 8.280 nan 0.000 0.466 245 H N 2.779 121.912 119.070 0.106 0.000 2.511 245 H HA 0.519 5.075 4.556 0.000 0.000 0.328 245 H C -1.765 173.707 175.328 0.239 0.000 1.044 245 H CA -0.860 55.256 56.048 0.114 0.000 1.212 245 H CB 1.031 30.830 29.762 0.061 0.000 1.428 245 H HN 0.553 nan 8.280 nan 0.000 0.483 246 L N 4.713 125.845 121.223 -0.151 0.000 2.296 246 L HA 0.424 4.764 4.340 0.000 0.000 0.286 246 L C -1.183 175.565 176.870 -0.202 0.000 1.023 246 L CA -0.333 54.518 54.840 0.018 0.000 0.812 246 L CB 1.464 43.703 42.059 0.298 0.000 1.223 246 L HN 0.662 nan 8.230 nan 0.000 0.421 247 D N 4.045 124.406 120.400 -0.066 0.000 2.462 247 D HA 0.299 4.939 4.640 0.000 0.000 0.245 247 D C -0.970 175.340 176.300 0.016 0.000 1.122 247 D CA 0.074 54.054 54.000 -0.032 0.000 0.864 247 D CB 2.155 42.970 40.800 0.026 0.000 1.098 247 D HN 0.343 nan 8.370 nan 0.000 0.541 248 V N 2.978 122.901 119.914 0.014 0.000 2.481 248 V HA 0.571 4.691 4.120 0.000 0.000 0.286 248 V C -0.850 175.255 176.094 0.018 0.000 1.042 248 V CA -0.250 62.059 62.300 0.015 0.000 0.928 248 V CB 1.597 33.427 31.823 0.012 0.000 0.986 248 V HN 0.220 nan 8.190 nan 0.000 0.462 249 V N 5.725 125.648 119.914 0.016 0.000 2.444 249 V HA 0.437 4.558 4.120 0.000 0.000 0.294 249 V C -0.297 175.808 176.094 0.019 0.000 1.022 249 V CA -0.662 61.649 62.300 0.018 0.000 0.850 249 V CB 1.651 33.484 31.823 0.018 0.000 0.992 249 V HN 0.994 nan 8.190 nan 0.000 0.426 250 E N 4.618 124.832 120.200 0.023 0.000 2.217 250 E HA 0.260 4.610 4.350 0.000 0.000 0.279 250 E C 0.769 177.392 176.600 0.038 0.000 1.068 250 E CA 0.051 56.468 56.400 0.028 0.000 0.882 250 E CB 0.601 30.317 29.700 0.026 0.000 1.039 250 E HN 0.404 nan 8.360 nan 0.000 0.418 251 R N 2.319 122.850 120.500 0.051 0.000 2.308 251 R HA 0.239 4.579 4.340 0.000 0.000 0.202 251 R C -0.018 176.375 176.300 0.156 0.000 0.898 251 R CA -0.026 56.119 56.100 0.075 0.000 1.046 251 R CB 0.422 30.745 30.300 0.038 0.000 1.026 251 R HN 0.289 nan 8.270 nan 0.000 0.512 252 S N 2.260 118.043 115.700 0.138 0.000 2.608 252 S HA 0.449 4.920 4.470 0.000 0.000 0.291 252 S C -2.251 172.365 174.600 0.026 0.000 1.146 252 S CA -1.057 57.210 58.200 0.113 0.000 1.043 252 S CB 2.090 65.334 63.200 0.074 0.000 1.037 252 S HN 0.059 nan 8.310 nan 0.000 0.520 253 P HA 0.418 nan 4.420 nan 0.000 0.276 253 P C -1.388 175.866 177.300 -0.076 0.000 1.244 253 P CA -0.246 62.774 63.100 -0.132 0.000 0.801 253 P CB 0.661 32.296 31.700 -0.108 0.000 1.006 254 H N -1.729 117.345 119.070 0.006 0.000 2.949 254 H HA 0.580 5.137 4.556 0.000 0.000 0.356 254 H C -0.060 175.275 175.328 0.013 0.000 1.212 254 H CA -1.358 54.694 56.048 0.007 0.000 1.136 254 H CB 0.522 30.285 29.762 0.001 0.000 1.869 254 H HN 0.418 nan 8.280 nan 0.000 0.556 255 R N -0.057 120.567 120.500 0.207 0.000 2.697 255 R HA 0.193 4.533 4.340 0.000 0.000 0.265 255 R C -2.466 173.961 176.300 0.211 0.000 1.009 255 R CA -1.172 55.017 56.100 0.148 0.000 1.099 255 R CB -0.701 29.671 30.300 0.120 0.000 0.965 255 R HN 0.356 nan 8.270 nan 0.000 0.428 256 P HA 0.023 nan 4.420 nan 0.000 0.269 256 P C -0.584 176.806 177.300 0.150 0.000 1.209 256 P CA 0.221 63.397 63.100 0.126 0.000 0.776 256 P CB 0.498 32.240 31.700 0.070 0.000 0.876 257 I N 2.451 123.130 120.570 0.182 0.000 2.433 257 I HA 0.303 4.473 4.170 0.000 0.000 0.292 257 I C -0.445 175.811 176.117 0.233 0.000 1.001 257 I CA -0.928 60.457 61.300 0.142 0.000 1.119 257 I CB 1.510 39.536 38.000 0.044 0.000 1.289 257 I HN 0.057 nan 8.210 nan 0.000 0.438 258 L N 5.367 126.677 121.223 0.145 0.000 2.282 258 L HA 0.274 4.614 4.340 0.000 0.000 0.288 258 L C 0.348 177.321 176.870 0.172 0.000 1.033 258 L CA -0.048 54.890 54.840 0.163 0.000 0.807 258 L CB 1.399 43.507 42.059 0.082 0.000 1.209 258 L HN 0.563 nan 8.230 nan 0.000 0.423 259 Q N 3.475 123.473 119.800 0.329 0.000 2.239 259 Q HA 0.257 4.597 4.340 0.000 0.000 0.286 259 Q C 0.068 176.097 176.000 0.048 0.000 1.102 259 Q CA -0.251 55.715 55.803 0.272 0.000 0.936 259 Q CB 0.636 29.563 28.738 0.315 0.000 1.127 259 Q HN 0.762 nan 8.270 nan 0.000 0.380 260 A N 3.673 126.473 122.820 -0.032 0.000 2.577 260 A HA 0.326 4.647 4.320 0.000 0.000 0.233 260 A C 1.356 178.852 177.584 -0.148 0.000 1.076 260 A CA 0.711 52.665 52.037 -0.138 0.000 0.767 260 A CB -0.499 18.436 19.000 -0.109 0.000 1.017 260 A HN 1.561 nan 8.150 nan 0.000 0.511 261 G N -0.601 108.032 108.800 -0.279 0.000 2.234 261 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 261 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 261 G C 0.092 174.962 174.900 -0.049 0.000 0.987 261 G CA 0.660 45.676 45.100 -0.141 0.000 0.625 261 G HN 0.913 nan 8.290 nan 0.000 0.532 262 L N 0.947 122.122 121.223 -0.079 0.000 2.342 262 L HA 0.528 4.868 4.340 0.000 0.000 0.271 262 L C -2.210 174.871 176.870 0.351 0.000 1.008 262 L CA -2.527 52.400 54.840 0.143 0.000 0.818 262 L CB 2.192 44.322 42.059 0.119 0.000 1.296 262 L HN -0.157 nan 8.230 nan 0.000 0.427 263 P HA 0.092 nan 4.420 nan 0.000 0.269 263 P C -1.000 176.518 177.300 0.363 0.000 1.215 263 P CA -0.242 63.133 63.100 0.458 0.000 0.780 263 P CB 0.681 32.779 31.700 0.663 0.000 0.898 264 A N 2.624 125.549 122.820 0.176 0.000 2.327 264 A HA 0.326 4.646 4.320 0.000 0.000 0.283 264 A C 0.364 177.936 177.584 -0.021 0.000 1.127 264 A CA -0.440 51.643 52.037 0.077 0.000 0.810 264 A CB -0.145 18.847 19.000 -0.013 0.000 1.066 264 A HN 0.484 nan 8.150 nan 0.000 0.492 265 N N 0.006 118.744 118.700 0.063 0.000 2.288 265 N HA 0.548 5.288 4.740 0.000 0.000 0.237 265 N C 0.123 175.560 175.510 -0.121 0.000 1.311 265 N CA 0.937 54.037 53.050 0.083 0.000 0.909 265 N CB 0.681 39.276 38.487 0.180 0.000 1.167 265 N HN 0.981 nan 8.380 nan 0.000 0.476 266 A N -1.099 121.690 122.820 -0.052 0.000 2.493 266 A HA 0.722 5.042 4.320 0.000 0.000 0.300 266 A C -1.132 176.474 177.584 0.036 0.000 1.152 266 A CA -0.466 51.498 52.037 -0.123 0.000 0.643 266 A CB 1.216 19.976 19.000 -0.401 0.000 1.316 266 A HN 0.593 nan 8.150 nan 0.000 0.469 267 S N -1.289 114.409 115.700 -0.002 0.000 2.578 267 S HA 0.676 5.146 4.470 0.000 0.000 0.285 267 S C -1.120 173.473 174.600 -0.013 0.000 1.126 267 S CA 0.514 58.738 58.200 0.041 0.000 0.878 267 S CB 1.443 64.687 63.200 0.073 0.000 1.091 267 S HN 2.288 nan 8.310 nan 0.000 0.450 268 T N 2.000 116.539 114.554 -0.025 0.000 2.830 268 T HA 0.528 4.878 4.350 0.000 0.000 0.322 268 T C -1.344 173.305 174.700 -0.084 0.000 1.501 268 T CA -0.364 61.704 62.100 -0.053 0.000 1.036 268 T CB 1.155 69.984 68.868 -0.065 0.000 1.379 268 T HN 0.788 nan 8.240 nan 0.000 0.493 269 V N 4.313 124.181 119.914 -0.076 0.000 2.572 269 V HA 0.240 4.360 4.120 0.000 0.000 0.291 269 V C 1.123 177.137 176.094 -0.133 0.000 1.039 269 V CA -0.326 61.917 62.300 -0.095 0.000 1.055 269 V CB 0.621 32.416 31.823 -0.047 0.000 0.969 269 V HN 0.879 nan 8.190 nan 0.000 0.482 270 V N 2.991 122.773 119.914 -0.221 0.000 2.742 270 V HA 0.347 4.467 4.120 0.000 0.000 0.302 270 V C 1.360 177.397 176.094 -0.096 0.000 1.133 270 V CA 0.768 62.940 62.300 -0.212 0.000 1.284 270 V CB -0.914 30.781 31.823 -0.214 0.000 0.850 270 V HN 1.676 nan 8.190 nan 0.000 0.494 271 G N 2.294 111.047 108.800 -0.078 0.000 2.213 271 G HA2 -0.039 3.921 3.960 0.000 0.000 0.226 271 G HA3 -0.039 3.921 3.960 0.000 0.000 0.226 271 G C 0.655 175.525 174.900 -0.049 0.000 0.992 271 G CA -0.030 45.042 45.100 -0.047 0.000 0.632 271 G HN 1.885 nan 8.290 nan 0.000 0.511 272 G N -0.366 108.397 108.800 -0.063 0.000 2.562 272 G HA2 0.502 4.462 3.960 0.000 0.000 0.275 272 G HA3 0.502 4.462 3.960 0.000 0.000 0.275 272 G C -1.029 173.833 174.900 -0.064 0.000 1.196 272 G CA -0.013 45.050 45.100 -0.061 0.000 0.908 272 G HN 0.113 nan 8.290 nan 0.000 0.524 273 D N 0.075 120.432 120.400 -0.073 0.000 2.454 273 D HA 0.324 4.964 4.640 0.000 0.000 0.225 273 D C 0.156 176.397 176.300 -0.099 0.000 1.081 273 D CA -0.228 53.722 54.000 -0.082 0.000 0.864 273 D CB 1.621 42.359 40.800 -0.104 0.000 1.040 273 D HN 0.181 nan 8.370 nan 0.000 0.517 274 V N 1.776 121.645 119.914 -0.074 0.000 3.036 274 V HA 0.415 4.535 4.120 0.000 0.000 0.308 274 V C -0.115 175.937 176.094 -0.069 0.000 1.070 274 V CA -0.178 62.071 62.300 -0.085 0.000 1.056 274 V CB 1.819 33.617 31.823 -0.042 0.000 1.084 274 V HN 0.533 nan 8.190 nan 0.000 0.471 275 E N 2.175 122.295 120.200 -0.132 0.000 2.356 275 E HA 0.516 4.866 4.350 0.000 0.000 0.275 275 E C -2.155 174.308 176.600 -0.229 0.000 0.904 275 E CA -0.598 55.775 56.400 -0.045 0.000 0.757 275 E CB 2.041 31.690 29.700 -0.086 0.000 1.232 275 E HN 0.541 nan 8.360 nan 0.000 0.442 276 F N 1.425 121.299 119.950 -0.127 0.000 2.578 276 F HA 0.549 5.076 4.527 0.000 0.000 0.311 276 F C -0.681 175.096 175.800 -0.038 0.000 1.094 276 F CA -0.610 57.289 58.000 -0.168 0.000 0.923 276 F CB 2.165 40.895 39.000 -0.450 0.000 1.230 276 F HN 0.176 nan 8.300 nan 0.000 0.450 277 V N 1.406 121.488 119.914 0.279 0.000 2.925 277 V HA 0.533 4.653 4.120 0.000 0.000 0.311 277 V C -1.341 175.018 176.094 0.441 0.000 1.104 277 V CA -0.949 61.548 62.300 0.329 0.000 0.954 277 V CB 2.244 34.172 31.823 0.175 0.000 1.022 277 V HN 0.901 nan 8.190 nan 0.000 0.427 278 c N 4.159 122.998 118.600 0.399 0.000 2.442 278 c HA 0.800 5.371 4.570 0.000 0.000 0.335 278 c C 0.176 174.325 174.090 0.098 0.000 1.134 278 c CA -0.376 56.096 56.329 0.239 0.000 1.344 278 c CB 0.260 42.835 42.510 0.108 0.000 1.956 278 c HN 1.089 nan 8.230 nan 0.000 0.438 279 K N 4.085 124.509 120.400 0.040 0.000 2.213 279 K HA 0.778 5.098 4.320 0.000 0.000 0.270 279 K C -1.023 175.510 176.600 -0.112 0.000 1.002 279 K CA -0.325 55.912 56.287 -0.083 0.000 0.868 279 K CB 1.332 33.745 32.500 -0.144 0.000 1.093 279 K HN 0.775 nan 8.250 nan 0.000 0.454 280 V N 3.633 123.455 119.914 -0.153 0.000 2.483 280 V HA 0.406 4.527 4.120 0.000 0.000 0.297 280 V C -1.310 174.733 176.094 -0.084 0.000 1.027 280 V CA -1.137 61.134 62.300 -0.048 0.000 0.855 280 V CB 0.925 32.743 31.823 -0.009 0.000 0.995 280 V HN 0.789 nan 8.190 nan 0.000 0.424 281 Y N 2.509 122.820 120.300 0.018 0.000 2.316 281 Y HA 0.699 5.249 4.550 0.000 0.000 0.331 281 Y C 0.711 176.629 175.900 0.029 0.000 1.083 281 Y CA -0.253 57.862 58.100 0.025 0.000 1.206 281 Y CB 1.630 40.113 38.460 0.038 0.000 1.195 281 Y HN 0.616 nan 8.280 nan 0.000 0.497 282 S N 0.900 116.682 115.700 0.137 0.000 2.543 282 S HA 0.261 4.731 4.470 0.000 0.000 0.274 282 S C -0.470 174.131 174.600 0.001 0.000 1.149 282 S CA -0.826 57.400 58.200 0.042 0.000 0.866 282 S CB 0.983 64.178 63.200 -0.009 0.000 1.111 282 S HN 0.665 nan 8.310 nan 0.000 0.457 283 D N 1.852 122.220 120.400 -0.053 0.000 2.349 283 D HA 0.347 4.987 4.640 0.000 0.000 0.224 283 D C 0.768 177.036 176.300 -0.053 0.000 1.029 283 D CA 0.868 54.839 54.000 -0.049 0.000 0.879 283 D CB 0.440 41.193 40.800 -0.077 0.000 0.906 283 D HN 0.569 nan 8.370 nan 0.000 0.528 284 A N -0.096 122.684 122.820 -0.066 0.000 2.985 284 A HA 0.566 4.886 4.320 0.000 0.000 0.248 284 A C -1.033 176.504 177.584 -0.078 0.000 1.195 284 A CA -0.631 51.363 52.037 -0.071 0.000 0.798 284 A CB 1.022 19.968 19.000 -0.089 0.000 1.376 284 A HN -0.091 nan 8.150 nan 0.000 0.574 285 Q N 1.140 120.876 119.800 -0.106 0.000 2.333 285 Q HA 0.485 4.825 4.340 0.000 0.000 0.265 285 Q C -2.586 173.289 176.000 -0.207 0.000 0.989 285 Q CA -1.766 53.965 55.803 -0.120 0.000 0.842 285 Q CB 1.778 30.455 28.738 -0.101 0.000 1.262 285 Q HN 0.530 nan 8.270 nan 0.000 0.451 286 P HA 0.170 nan 4.420 nan 0.000 0.288 286 P C -0.872 176.300 177.300 -0.214 0.000 1.267 286 P CA -0.531 62.444 63.100 -0.209 0.000 0.815 286 P CB 1.047 32.694 31.700 -0.087 0.000 0.989 287 H N 2.706 121.761 119.070 -0.025 0.000 2.899 287 H HA 0.286 4.842 4.556 0.000 0.000 0.303 287 H C 0.278 175.573 175.328 -0.055 0.000 1.042 287 H CA 0.405 56.432 56.048 -0.034 0.000 1.479 287 H CB 0.260 30.005 29.762 -0.029 0.000 1.493 287 H HN 0.329 nan 8.280 nan 0.000 0.534 288 I N 3.759 124.342 120.570 0.023 0.000 2.466 288 I HA 0.187 4.357 4.170 0.000 0.000 0.289 288 I C -0.642 175.400 176.117 -0.125 0.000 1.026 288 I CA -0.771 60.477 61.300 -0.087 0.000 1.078 288 I CB 1.885 39.805 38.000 -0.135 0.000 1.249 288 I HN 0.431 nan 8.210 nan 0.000 0.429 289 Q N 4.415 124.097 119.800 -0.197 0.000 2.389 289 Q HA 0.477 4.818 4.340 0.000 0.000 0.277 289 Q C -1.792 174.047 176.000 -0.268 0.000 1.082 289 Q CA -0.552 55.157 55.803 -0.156 0.000 0.810 289 Q CB 2.060 30.762 28.738 -0.060 0.000 1.374 289 Q HN 0.426 nan 8.270 nan 0.000 0.422 290 W N 2.182 123.484 121.300 0.004 0.000 2.361 290 W HA 0.629 5.289 4.660 0.000 0.000 0.309 290 W C -0.531 175.965 176.519 -0.039 0.000 1.122 290 W CA -0.341 57.003 57.345 -0.002 0.000 1.208 290 W CB 0.888 30.350 29.460 0.004 0.000 1.246 290 W HN 0.394 nan 8.180 nan 0.000 0.490 291 I N 4.048 124.729 120.570 0.185 0.000 2.406 291 I HA 0.427 4.597 4.170 0.000 0.000 0.290 291 I C 0.316 176.405 176.117 -0.048 0.000 0.999 291 I CA -0.890 60.432 61.300 0.038 0.000 1.124 291 I CB 0.851 38.840 38.000 -0.018 0.000 1.289 291 I HN 0.356 nan 8.210 nan 0.000 0.441 292 K N 3.100 123.412 120.400 -0.148 0.000 2.110 292 K HA 0.850 5.170 4.320 0.000 0.000 0.263 292 K C -0.469 175.969 176.600 -0.271 0.000 0.975 292 K CA 0.198 56.277 56.287 -0.347 0.000 0.895 292 K CB 0.797 33.071 32.500 -0.377 0.000 1.060 292 K HN 0.928 nan 8.250 nan 0.000 0.448 310 K N 1.838 122.197 120.400 -0.068 0.000 2.345 310 K HA 0.696 5.016 4.320 0.000 0.000 0.255 310 K C -1.266 175.308 176.600 -0.044 0.000 0.934 310 K CA -0.600 55.653 56.287 -0.057 0.000 0.801 310 K CB 2.334 34.793 32.500 -0.067 0.000 1.137 310 K HN 0.377 nan 8.250 nan 0.000 0.424 311 V N 7.349 127.251 119.914 -0.021 0.000 2.247 311 V HA 0.089 4.210 4.120 0.000 0.000 0.262 311 V C 1.380 177.493 176.094 0.032 0.000 1.096 311 V CA -0.352 61.953 62.300 0.008 0.000 0.895 311 V CB 0.204 32.026 31.823 -0.002 0.000 1.141 311 V HN 0.870 nan 8.190 nan 0.000 0.478 312 L N 2.469 123.723 121.223 0.053 0.000 1.944 312 L HA -0.114 4.227 4.340 0.000 0.000 0.218 312 L C 1.555 178.478 176.870 0.088 0.000 1.075 312 L CA 2.294 57.167 54.840 0.055 0.000 0.767 312 L CB -0.651 41.435 42.059 0.046 0.000 0.890 312 L HN 0.650 nan 8.230 nan 0.000 0.434 313 K N -0.135 120.375 120.400 0.183 0.000 2.306 313 K HA 0.851 5.171 4.320 0.000 0.000 0.236 313 K C -0.868 175.823 176.600 0.152 0.000 1.013 313 K CA -0.121 56.275 56.287 0.182 0.000 0.857 313 K CB 1.806 34.471 32.500 0.275 0.000 1.214 313 K HN 0.306 nan 8.250 nan 0.000 0.449 314 A N 0.027 122.906 122.820 0.099 0.000 2.480 314 A HA 0.684 5.005 4.320 0.000 0.000 0.289 314 A C -0.281 177.333 177.584 0.050 0.000 1.044 314 A CA -0.140 51.929 52.037 0.052 0.000 0.761 314 A CB 0.823 19.840 19.000 0.028 0.000 1.289 314 A HN 2.075 nan 8.150 nan 0.000 0.401 315 A N 1.366 124.212 122.820 0.043 0.000 2.526 315 A HA 0.495 4.815 4.320 0.000 0.000 0.267 315 A C 1.664 179.282 177.584 0.057 0.000 1.095 315 A CA 1.438 53.502 52.037 0.045 0.000 0.775 315 A CB -0.805 18.214 19.000 0.032 0.000 1.036 315 A HN 2.874 nan 8.150 nan 0.000 0.510 316 G N 1.525 110.351 108.800 0.042 0.000 2.475 316 G HA2 -0.283 3.677 3.960 0.000 0.000 0.209 316 G HA3 -0.283 3.677 3.960 0.000 0.000 0.209 316 G C 1.065 175.982 174.900 0.029 0.000 1.127 316 G CA 0.490 45.613 45.100 0.039 0.000 0.681 316 G HN 1.151 nan 8.290 nan 0.000 0.517 317 V N 2.864 122.794 119.914 0.027 0.000 2.245 317 V HA -0.100 4.021 4.120 0.000 0.000 0.233 317 V C 2.576 178.681 176.094 0.018 0.000 1.028 317 V CA 3.128 65.439 62.300 0.018 0.000 0.991 317 V CB -0.695 31.137 31.823 0.015 0.000 0.640 317 V HN 0.791 nan 8.190 nan 0.000 0.461 318 N N 0.557 119.270 118.700 0.023 0.000 2.432 318 N HA -0.013 4.727 4.740 0.000 0.000 0.174 318 N C 0.641 176.164 175.510 0.021 0.000 1.037 318 N CA 1.004 54.066 53.050 0.020 0.000 0.892 318 N CB -0.583 37.917 38.487 0.021 0.000 1.049 318 N HN 0.656 nan 8.380 nan 0.000 0.442 319 T N -1.838 112.734 114.554 0.031 0.000 2.888 319 T HA 0.572 4.922 4.350 0.000 0.000 0.284 319 T C 0.429 175.145 174.700 0.026 0.000 1.017 319 T CA -0.631 61.485 62.100 0.027 0.000 1.022 319 T CB 1.775 70.667 68.868 0.041 0.000 1.013 319 T HN 0.313 nan 8.240 nan 0.000 0.465 320 T N 0.098 114.662 114.554 0.016 0.000 2.753 320 T HA 0.248 4.599 4.350 0.000 0.000 0.309 320 T C 0.502 175.211 174.700 0.015 0.000 1.043 320 T CA 0.010 62.118 62.100 0.013 0.000 0.964 320 T CB -0.027 68.845 68.868 0.006 0.000 1.206 320 T HN 0.553 nan 8.240 nan 0.000 0.528 321 D N 0.561 120.966 120.400 0.008 0.000 2.091 321 D HA 0.072 4.712 4.640 0.000 0.000 0.199 321 D C 2.578 178.881 176.300 0.005 0.000 0.980 321 D CA 1.868 55.870 54.000 0.003 0.000 0.831 321 D CB -0.592 40.203 40.800 -0.009 0.000 0.987 321 D HN 0.699 nan 8.370 nan 0.000 0.460 322 K N 0.816 121.216 120.400 0.000 0.000 2.113 322 K HA -0.157 4.163 4.320 0.000 0.000 0.208 322 K C 2.161 178.758 176.600 -0.005 0.000 1.047 322 K CA 2.146 58.432 56.287 -0.001 0.000 0.928 322 K CB -1.731 30.769 32.500 -0.000 0.000 0.716 322 K HN 0.443 nan 8.250 nan 0.000 0.446 323 E N 0.270 120.464 120.200 -0.010 0.000 2.112 323 E HA 0.116 4.466 4.350 0.000 0.000 0.190 323 E C 1.962 178.555 176.600 -0.012 0.000 0.979 323 E CA 1.079 57.454 56.400 -0.041 0.000 0.814 323 E CB -0.441 29.238 29.700 -0.036 0.000 0.762 323 E HN 0.585 nan 8.360 nan 0.000 0.460 324 I N 1.462 122.066 120.570 0.056 0.000 2.567 324 I HA -0.070 4.100 4.170 0.000 0.000 0.257 324 I C 2.588 178.854 176.117 0.249 0.000 1.184 324 I CA 2.074 63.473 61.300 0.164 0.000 1.451 324 I CB -0.305 37.754 38.000 0.099 0.000 1.089 324 I HN 0.379 nan 8.210 nan 0.000 0.441 325 E N 0.218 120.496 120.200 0.130 0.000 2.153 325 E HA -0.051 4.300 4.350 0.000 0.000 0.194 325 E C 1.089 177.821 176.600 0.219 0.000 0.988 325 E CA 1.425 57.912 56.400 0.145 0.000 0.811 325 E CB -1.128 28.608 29.700 0.061 0.000 0.746 325 E HN 0.509 nan 8.360 nan 0.000 0.466 326 V N -1.539 118.429 119.914 0.090 0.000 2.376 326 V HA 0.671 4.791 4.120 0.000 0.000 0.287 326 V C -0.358 175.551 176.094 -0.310 0.000 1.015 326 V CA -1.236 61.047 62.300 -0.029 0.000 0.834 326 V CB 1.235 33.013 31.823 -0.075 0.000 1.001 326 V HN 0.311 nan 8.190 nan 0.000 0.428 327 L N 6.872 127.906 121.223 -0.314 0.000 2.295 327 L HA 0.585 4.925 4.340 0.000 0.000 0.288 327 L C -0.745 176.030 176.870 -0.158 0.000 1.079 327 L CA 0.198 54.691 54.840 -0.578 0.000 0.830 327 L CB -0.127 41.069 42.059 -1.438 0.000 1.200 327 L HN 0.652 nan 8.230 nan 0.000 0.438 328 Y N 5.389 125.592 120.300 -0.161 0.000 2.374 328 Y HA 0.555 5.105 4.550 0.000 0.000 0.322 328 Y C 0.427 176.270 175.900 -0.094 0.000 1.275 328 Y CA -1.499 56.544 58.100 -0.096 0.000 1.307 328 Y CB 1.050 39.472 38.460 -0.062 0.000 1.282 328 Y HN 0.392 nan 8.280 nan 0.000 0.509 329 I N 1.530 122.165 120.570 0.109 0.000 2.769 329 I HA 0.256 4.426 4.170 0.000 0.000 0.272 329 I C 0.163 176.286 176.117 0.011 0.000 1.408 329 I CA -0.531 60.791 61.300 0.037 0.000 0.925 329 I CB 0.504 38.511 38.000 0.012 0.000 1.407 329 I HN 0.644 nan 8.210 nan 0.000 0.550 330 R N 2.463 122.971 120.500 0.013 0.000 2.590 330 R HA 0.290 4.630 4.340 0.000 0.000 0.274 330 R C 0.643 176.934 176.300 -0.015 0.000 1.061 330 R CA 0.312 56.404 56.100 -0.013 0.000 1.081 330 R CB -0.526 29.770 30.300 -0.006 0.000 0.984 330 R HN 0.798 nan 8.270 nan 0.000 0.448 331 N N -0.298 118.386 118.700 -0.027 0.000 2.696 331 N HA -0.198 4.542 4.740 0.000 0.000 0.256 331 N C 0.671 176.165 175.510 -0.027 0.000 1.031 331 N CA 0.354 53.389 53.050 -0.026 0.000 0.730 331 N CB -1.511 36.967 38.487 -0.016 0.000 0.894 331 N HN 0.988 nan 8.380 nan 0.000 0.544 332 V N -1.716 118.175 119.914 -0.039 0.000 3.996 332 V HA 0.418 4.538 4.120 0.000 0.000 0.296 332 V C 1.171 177.231 176.094 -0.056 0.000 1.074 332 V CA 0.893 63.167 62.300 -0.044 0.000 1.132 332 V CB 0.975 32.759 31.823 -0.064 0.000 1.161 332 V HN 0.533 nan 8.190 nan 0.000 0.475 333 T N -3.547 110.966 114.554 -0.069 0.000 2.711 333 T HA 0.514 4.865 4.350 0.000 0.000 0.302 333 T C -0.177 174.469 174.700 -0.090 0.000 1.373 333 T CA -0.190 61.876 62.100 -0.056 0.000 1.000 333 T CB 0.868 69.750 68.868 0.023 0.000 1.483 333 T HN 0.390 nan 8.240 nan 0.000 0.499 334 F N 0.964 120.931 119.950 0.028 0.000 2.661 334 F HA 0.269 4.796 4.527 0.000 0.000 0.298 334 F C 2.781 178.596 175.800 0.027 0.000 1.137 334 F CA 1.299 59.322 58.000 0.039 0.000 1.454 334 F CB -0.494 38.530 39.000 0.041 0.000 1.103 334 F HN 0.904 nan 8.300 nan 0.000 0.577 335 E N 0.013 120.307 120.200 0.156 0.000 2.051 335 E HA -0.154 4.196 4.350 0.000 0.000 0.189 335 E C 1.581 178.191 176.600 0.017 0.000 0.979 335 E CA 1.468 57.915 56.400 0.078 0.000 0.803 335 E CB -0.912 28.815 29.700 0.045 0.000 0.761 335 E HN 0.304 nan 8.360 nan 0.000 0.451 336 D N 0.587 120.992 120.400 0.009 0.000 2.393 336 D HA 0.066 4.707 4.640 0.000 0.000 0.220 336 D C 0.784 177.072 176.300 -0.020 0.000 0.974 336 D CA 0.908 54.909 54.000 0.002 0.000 0.931 336 D CB -0.517 40.306 40.800 0.039 0.000 0.889 336 D HN 0.533 nan 8.370 nan 0.000 0.512 337 A N 0.297 123.094 122.820 -0.037 0.000 2.476 337 A HA 0.543 4.863 4.320 0.000 0.000 0.275 337 A C 0.943 178.280 177.584 -0.413 0.000 1.133 337 A CA 0.670 52.623 52.037 -0.139 0.000 0.797 337 A CB -0.061 19.012 19.000 0.122 0.000 1.081 337 A HN 0.247 nan 8.150 nan 0.000 0.510 338 G N 1.057 109.310 108.800 -0.912 0.000 2.341 338 G HA2 0.399 4.360 3.960 0.000 0.000 0.299 338 G HA3 0.399 4.360 3.960 0.000 0.000 0.299 338 G C -1.152 173.048 174.900 -1.167 0.000 1.274 338 G CA -0.459 44.040 45.100 -1.002 0.000 0.853 338 G HN 0.677 nan 8.290 nan 0.000 0.493 339 E N 0.573 120.407 120.200 -0.611 0.000 2.014 339 E HA 0.423 4.773 4.350 0.000 0.000 0.275 339 E C -0.908 175.573 176.600 -0.197 0.000 0.997 339 E CA -0.446 55.804 56.400 -0.251 0.000 0.804 339 E CB 0.260 29.985 29.700 0.042 0.000 1.090 339 E HN 0.328 nan 8.360 nan 0.000 0.401 340 Y N 1.879 122.029 120.300 -0.249 0.000 2.298 340 Y HA 0.280 4.830 4.550 0.000 0.000 0.329 340 Y C 0.728 176.656 175.900 0.047 0.000 1.293 340 Y CA -0.250 57.739 58.100 -0.184 0.000 1.388 340 Y CB 1.508 39.652 38.460 -0.528 0.000 1.309 340 Y HN 0.270 nan 8.280 nan 0.000 0.544 341 T N 0.594 115.341 114.554 0.323 0.000 2.952 341 T HA 0.265 4.615 4.350 0.000 0.000 0.305 341 T C -1.605 173.186 174.700 0.151 0.000 1.064 341 T CA -0.644 61.605 62.100 0.248 0.000 1.008 341 T CB 1.188 70.126 68.868 0.116 0.000 1.078 341 T HN 0.744 nan 8.240 nan 0.000 0.459 342 c N 4.749 123.357 118.600 0.013 0.000 2.264 342 c HA 0.802 5.372 4.570 0.000 0.000 0.324 342 c C -0.654 173.364 174.090 -0.120 0.000 1.267 342 c CA -0.657 55.434 56.329 -0.396 0.000 1.618 342 c CB -1.289 40.987 42.510 -0.389 0.000 2.278 342 c HN 0.776 nan 8.230 nan 0.000 0.499 343 L N 6.608 127.714 121.223 -0.194 0.000 2.325 343 L HA 0.863 5.203 4.340 0.000 0.000 0.281 343 L C -0.083 176.742 176.870 -0.074 0.000 1.004 343 L CA -0.009 54.802 54.840 -0.048 0.000 0.823 343 L CB 1.172 43.177 42.059 -0.089 0.000 1.236 343 L HN 0.846 nan 8.230 nan 0.000 0.415 344 A N 2.970 125.798 122.820 0.013 0.000 2.454 344 A HA 1.035 5.355 4.320 0.000 0.000 0.302 344 A C -0.384 177.235 177.584 0.058 0.000 1.079 344 A CA 0.038 52.079 52.037 0.007 0.000 0.731 344 A CB 1.746 20.739 19.000 -0.010 0.000 1.299 344 A HN 1.246 nan 8.150 nan 0.000 0.413 345 G N 0.207 109.041 108.800 0.057 0.000 2.328 345 G HA2 0.572 4.532 3.960 0.000 0.000 0.295 345 G HA3 0.572 4.532 3.960 0.000 0.000 0.295 345 G C -1.546 173.405 174.900 0.085 0.000 1.413 345 G CA -0.052 45.093 45.100 0.076 0.000 0.817 345 G HN 1.607 nan 8.290 nan 0.000 0.546 346 N N -2.420 116.328 118.700 0.080 0.000 3.316 346 N HA 0.471 5.211 4.740 0.000 0.000 0.300 346 N C 1.061 176.619 175.510 0.080 0.000 1.567 346 N CA 0.056 53.154 53.050 0.079 0.000 0.821 346 N CB 0.375 38.855 38.487 -0.012 0.000 1.748 346 N HN 0.381 nan 8.380 nan 0.000 0.603 347 S N -0.502 115.235 115.700 0.063 0.000 2.440 347 S HA -0.075 4.395 4.470 0.000 0.000 0.240 347 S C 1.446 176.068 174.600 0.036 0.000 1.014 347 S CA 0.804 59.032 58.200 0.047 0.000 0.980 347 S CB -0.542 62.678 63.200 0.034 0.000 0.775 347 S HN 0.499 nan 8.310 nan 0.000 0.499 348 I N 0.705 121.295 120.570 0.033 0.000 2.852 348 I HA 0.262 4.432 4.170 0.000 0.000 0.264 348 I C 1.436 177.584 176.117 0.052 0.000 1.179 348 I CA 0.796 62.119 61.300 0.039 0.000 1.480 348 I CB -1.723 36.299 38.000 0.037 0.000 1.111 348 I HN 0.443 nan 8.210 nan 0.000 0.441 349 G N 1.404 110.240 108.800 0.059 0.000 2.352 349 G HA2 0.354 4.314 3.960 0.000 0.000 0.283 349 G HA3 0.354 4.314 3.960 0.000 0.000 0.283 349 G C -1.650 173.302 174.900 0.085 0.000 1.308 349 G CA -0.248 44.894 45.100 0.070 0.000 0.892 349 G HN 0.094 nan 8.290 nan 0.000 0.504 350 I N -2.854 117.781 120.570 0.108 0.000 3.074 350 I HA 0.944 5.115 4.170 0.000 0.000 0.310 350 I C -0.175 176.063 176.117 0.202 0.000 1.153 350 I CA -1.197 60.186 61.300 0.139 0.000 0.993 350 I CB 1.836 39.915 38.000 0.131 0.000 1.237 350 I HN 0.616 nan 8.210 nan 0.000 0.443 351 S N 1.773 117.604 115.700 0.219 0.000 2.632 351 S HA 0.955 5.425 4.470 0.000 0.000 0.289 351 S C -1.310 173.488 174.600 0.329 0.000 1.115 351 S CA -0.528 57.782 58.200 0.185 0.000 0.889 351 S CB 1.852 65.096 63.200 0.073 0.000 1.116 351 S HN 0.883 nan 8.310 nan 0.000 0.486 352 F N -0.698 119.285 119.950 0.055 0.000 2.704 352 F HA 0.564 5.091 4.527 0.000 0.000 0.312 352 F C -1.328 174.557 175.800 0.142 0.000 1.108 352 F CA -0.742 57.292 58.000 0.057 0.000 1.005 352 F CB 0.828 39.841 39.000 0.022 0.000 1.277 352 F HN 0.702 nan 8.300 nan 0.000 0.445 353 H N 1.283 120.431 119.070 0.131 0.000 2.851 353 H HA 0.745 5.301 4.556 0.000 0.000 0.372 353 H C -1.430 174.030 175.328 0.220 0.000 1.158 353 H CA -0.596 55.513 56.048 0.102 0.000 1.159 353 H CB 2.485 32.286 29.762 0.065 0.000 1.757 353 H HN 0.853 nan 8.280 nan 0.000 0.546 354 S N 1.003 116.500 115.700 -0.339 0.000 2.747 354 S HA 0.862 5.333 4.470 0.000 0.000 0.300 354 S C -0.677 173.887 174.600 -0.059 0.000 1.121 354 S CA -0.297 57.865 58.200 -0.063 0.000 0.995 354 S CB 1.753 64.982 63.200 0.048 0.000 1.113 354 S HN 0.781 nan 8.310 nan 0.000 0.547 355 A N 0.014 122.975 122.820 0.234 0.000 2.610 355 A HA 0.706 5.026 4.320 0.000 0.000 0.291 355 A C -2.475 175.402 177.584 0.489 0.000 1.086 355 A CA -0.670 51.607 52.037 0.401 0.000 0.677 355 A CB 0.914 20.296 19.000 0.636 0.000 1.278 355 A HN 0.759 nan 8.150 nan 0.000 0.414 356 W N 0.654 122.151 121.300 0.328 0.000 2.739 356 W HA 0.615 5.275 4.660 0.000 0.000 0.331 356 W C -1.174 175.537 176.519 0.320 0.000 1.049 356 W CA -0.377 57.145 57.345 0.295 0.000 1.234 356 W CB 2.050 31.619 29.460 0.181 0.000 1.404 356 W HN 0.621 nan 8.180 nan 0.000 0.477 357 L N 5.460 126.815 121.223 0.219 0.000 2.264 357 L HA 0.510 4.850 4.340 0.000 0.000 0.287 357 L C -0.195 176.837 176.870 0.270 0.000 1.039 357 L CA 0.164 55.143 54.840 0.232 0.000 0.829 357 L CB 0.884 42.978 42.059 0.059 0.000 1.211 357 L HN 0.265 nan 8.230 nan 0.000 0.427 358 T N 4.803 119.644 114.554 0.478 0.000 2.738 358 T HA 0.389 4.740 4.350 0.000 0.000 0.298 358 T C -0.015 174.818 174.700 0.222 0.000 0.962 358 T CA -0.335 62.078 62.100 0.522 0.000 0.972 358 T CB 0.756 69.858 68.868 0.389 0.000 0.928 358 T HN 0.323 nan 8.240 nan 0.000 0.474 359 V N 6.012 126.022 119.914 0.161 0.000 2.530 359 V HA 0.345 4.465 4.120 0.000 0.000 0.282 359 V C 0.424 176.458 176.094 -0.100 0.000 1.048 359 V CA -0.412 61.820 62.300 -0.114 0.000 0.997 359 V CB 0.460 32.050 31.823 -0.387 0.000 0.987 359 V HN 0.702 nan 8.190 nan 0.000 0.477 360 L N 0.000 121.123 121.223 -0.167 0.000 2.949 360 L HA 0.000 4.340 4.340 0.000 0.000 0.249 360 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 360 L CB 0.000 42.064 42.059 0.009 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502