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 2oic_1_B DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISVGGNKMG EGXXGVVYKG YVNNTTVAVK DATA SEQUENCE KLXXXXXXXX XXLKQQFDQE IKVMAKCQHE NLVELLGFSS DGDDLCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASXXXXXXV MXXRIVGTTA YMAPEALRGE DATA SEQUENCE ITPKSDIYSF GVVLLEIITG LPAVDEHREP QLLLDIKEEI EDEEKTIEDY DATA SEQUENCE IDKKMNDADS TSVEAMYSVA SQCLHEKKNK RPDIKKVQQL LQEMTA 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 164 R HA 0.000 nan 4.340 nan 0.000 0.208 164 R C 0.000 176.163 176.300 -0.229 0.000 0.893 164 R CA 0.000 55.950 56.100 -0.250 0.000 0.921 164 R CB 0.000 30.065 30.300 -0.392 0.000 0.687 165 F N 1.539 121.552 119.950 0.105 0.000 2.397 165 F HA 0.442 4.956 4.527 -0.023 0.000 0.331 165 F C 0.723 176.591 175.800 0.114 0.000 1.090 165 F CA -1.295 56.802 58.000 0.162 0.000 1.065 165 F CB 1.209 40.382 39.000 0.289 0.000 1.184 165 F HN -0.039 nan 8.300 nan 0.000 0.499 166 H N 1.004 120.159 119.070 0.142 0.000 2.722 166 H HA 0.180 4.722 4.556 -0.023 0.000 0.328 166 H C -0.268 174.739 175.328 -0.535 0.000 1.067 166 H CA -0.151 55.766 56.048 -0.219 0.000 1.447 166 H CB 0.935 30.497 29.762 -0.332 0.000 1.469 166 H HN 0.529 nan 8.280 nan 0.000 0.544 167 S N 4.333 119.645 115.700 -0.647 0.000 2.537 167 S HA 0.321 4.777 4.470 -0.023 0.000 0.275 167 S C -1.103 173.167 174.600 -0.549 0.000 1.272 167 S CA -0.547 57.165 58.200 -0.813 0.000 1.050 167 S CB 0.078 62.926 63.200 -0.587 0.000 0.961 167 S HN 0.501 nan 8.310 nan 0.000 0.496 168 F N 2.253 122.079 119.950 -0.206 0.000 2.507 168 F HA 0.380 4.894 4.527 -0.022 0.000 0.325 168 F C 0.714 176.514 175.800 0.001 0.000 1.116 168 F CA -0.678 57.307 58.000 -0.024 0.000 0.930 168 F CB 1.873 40.859 39.000 -0.023 0.000 1.146 168 F HN 0.503 nan 8.300 nan 0.000 0.447 169 S N 3.421 119.260 115.700 0.230 0.000 2.537 169 S HA -0.034 4.422 4.470 -0.023 0.000 0.286 169 S C 1.163 175.877 174.600 0.191 0.000 1.299 169 S CA -0.327 57.995 58.200 0.204 0.000 1.067 169 S CB 0.029 63.357 63.200 0.213 0.000 0.864 169 S HN 0.621 nan 8.310 nan 0.000 0.494 170 F N 5.893 125.827 119.950 -0.027 0.000 2.202 170 F HA -0.137 4.381 4.527 -0.016 0.000 0.301 170 F C 1.206 176.926 175.800 -0.133 0.000 1.082 170 F CA 1.623 59.554 58.000 -0.115 0.000 1.313 170 F CB -0.354 38.479 39.000 -0.278 0.000 1.024 170 F HN 0.834 nan 8.300 nan 0.000 0.495 171 Y N 0.302 120.628 120.300 0.043 0.000 2.200 171 Y HA -0.195 4.338 4.550 -0.029 0.000 0.290 171 Y C 2.636 178.442 175.900 -0.156 0.000 1.137 171 Y CA 1.520 59.571 58.100 -0.082 0.000 1.163 171 Y CB -0.752 37.737 38.460 0.049 0.000 0.988 171 Y HN 0.169 nan 8.280 nan 0.000 0.518 172 E N 0.766 121.009 120.200 0.072 0.000 2.058 172 E HA -0.218 4.118 4.350 -0.023 0.000 0.194 172 E C 1.995 178.508 176.600 -0.144 0.000 0.997 172 E CA 1.368 57.773 56.400 0.007 0.000 0.801 172 E CB -0.273 29.492 29.700 0.109 0.000 0.746 172 E HN 0.465 nan 8.360 nan 0.000 0.450 173 L N 0.469 121.564 121.223 -0.212 0.000 2.131 173 L HA -0.164 4.162 4.340 -0.023 0.000 0.210 173 L C 2.751 179.188 176.870 -0.723 0.000 1.092 173 L CA 1.185 55.810 54.840 -0.359 0.000 0.759 173 L CB -0.410 41.522 42.059 -0.212 0.000 0.903 173 L HN 0.144 nan 8.230 nan 0.000 0.435 174 K N 0.676 120.575 120.400 -0.836 0.000 2.002 174 K HA -0.198 4.108 4.320 -0.023 0.000 0.209 174 K C 1.857 178.064 176.600 -0.655 0.000 1.048 174 K CA 1.840 57.483 56.287 -1.073 0.000 0.930 174 K CB 0.019 32.134 32.500 -0.642 0.000 0.714 174 K HN 0.162 nan 8.250 nan 0.000 0.438 175 N N 0.013 118.499 118.700 -0.357 0.000 2.036 175 N HA -0.180 4.546 4.740 -0.023 0.000 0.195 175 N C 1.583 176.950 175.510 -0.239 0.000 1.037 175 N CA 1.417 54.332 53.050 -0.226 0.000 0.855 175 N CB -0.200 38.213 38.487 -0.123 0.000 1.033 175 N HN -0.036 nan 8.380 nan 0.000 0.423 176 V N 0.108 119.869 119.914 -0.254 0.000 2.759 176 V HA -0.135 3.971 4.120 -0.023 0.000 0.256 176 V C 1.545 177.536 176.094 -0.172 0.000 1.080 176 V CA 1.928 64.126 62.300 -0.171 0.000 1.101 176 V CB -0.671 31.048 31.823 -0.174 0.000 0.698 176 V HN 0.621 nan 8.190 nan 0.000 0.477 177 T N -3.341 111.007 114.554 -0.343 0.000 3.186 177 T HA 0.180 4.516 4.350 -0.023 0.000 0.257 177 T C 0.722 175.272 174.700 -0.250 0.000 1.029 177 T CA 0.285 62.202 62.100 -0.305 0.000 0.916 177 T CB -0.462 68.086 68.868 -0.533 0.000 1.041 177 T HN 0.383 nan 8.240 nan 0.000 0.562 178 N N 2.902 121.474 118.700 -0.214 0.000 2.756 178 N HA -0.220 4.506 4.740 -0.023 0.000 0.248 178 N C -0.646 174.760 175.510 -0.173 0.000 1.062 178 N CA 0.805 53.769 53.050 -0.144 0.000 0.696 178 N CB -2.168 36.286 38.487 -0.056 0.000 0.946 178 N HN 0.610 nan 8.380 nan 0.000 0.548 179 N N -0.109 118.414 118.700 -0.294 0.000 2.727 179 N HA -0.246 4.480 4.740 -0.023 0.000 0.251 179 N C -0.667 174.732 175.510 -0.185 0.000 1.040 179 N CA 1.211 54.106 53.050 -0.258 0.000 0.712 179 N CB -1.694 36.744 38.487 -0.082 0.000 0.912 179 N HN 0.588 nan 8.380 nan 0.000 0.545 180 F N -1.439 118.324 119.950 -0.311 0.000 2.970 180 F HA -0.245 4.274 4.527 -0.013 0.000 0.251 180 F C 0.866 176.554 175.800 -0.187 0.000 0.993 180 F CA 0.653 58.307 58.000 -0.576 0.000 0.869 180 F CB -0.953 37.628 39.000 -0.699 0.000 0.762 180 F HN 0.184 nan 8.300 nan 0.000 0.817 181 D N 1.602 122.041 120.400 0.064 0.000 2.402 181 D HA -0.028 4.598 4.640 -0.023 0.000 0.268 181 D C 1.199 177.681 176.300 0.304 0.000 1.294 181 D CA 0.505 54.598 54.000 0.155 0.000 0.945 181 D CB 0.603 41.456 40.800 0.089 0.000 1.112 181 D HN 0.537 nan 8.370 nan 0.000 0.517 182 E N 2.371 122.735 120.200 0.272 0.000 2.482 182 E HA -0.005 4.331 4.350 -0.023 0.000 0.196 182 E C 0.266 176.939 176.600 0.123 0.000 1.047 182 E CA 0.145 56.695 56.400 0.250 0.000 0.869 182 E CB 0.325 30.145 29.700 0.200 0.000 0.836 182 E HN 0.374 nan 8.360 nan 0.000 0.520 183 R N 1.887 122.451 120.500 0.105 0.000 2.491 183 R HA 0.111 4.437 4.340 -0.023 0.000 0.283 183 R C -2.235 174.098 176.300 0.055 0.000 1.072 183 R CA -1.616 54.524 56.100 0.066 0.000 1.048 183 R CB -0.005 30.329 30.300 0.057 0.000 0.983 183 R HN 0.013 nan 8.270 nan 0.000 0.450 184 P HA -0.054 nan 4.420 nan 0.000 0.269 184 P C 0.631 177.950 177.300 0.032 0.000 1.209 184 P CA -0.093 63.020 63.100 0.022 0.000 0.776 184 P CB 0.544 32.253 31.700 0.016 0.000 0.876 185 I N 2.147 122.736 120.570 0.032 0.000 2.181 185 I HA -0.322 3.834 4.170 -0.023 0.000 0.247 185 I C 2.463 178.604 176.117 0.039 0.000 1.081 185 I CA 1.978 63.303 61.300 0.041 0.000 1.340 185 I CB -1.155 36.872 38.000 0.044 0.000 1.036 185 I HN 0.355 nan 8.210 nan 0.000 0.417 186 S N -0.399 115.321 115.700 0.033 0.000 2.407 186 S HA -0.161 4.295 4.470 -0.023 0.000 0.235 186 S C 1.777 176.393 174.600 0.028 0.000 1.036 186 S CA 1.701 59.919 58.200 0.030 0.000 1.013 186 S CB -0.391 62.825 63.200 0.026 0.000 0.820 186 S HN 0.519 nan 8.310 nan 0.000 0.476 187 V N -2.700 117.230 119.914 0.028 0.000 3.578 187 V HA 0.691 4.797 4.120 -0.023 0.000 0.290 187 V C 1.041 177.151 176.094 0.026 0.000 1.376 187 V CA 0.404 62.719 62.300 0.025 0.000 1.083 187 V CB -0.269 31.569 31.823 0.024 0.000 0.911 187 V HN 0.474 nan 8.190 nan 0.000 0.433 188 G N -0.894 107.924 108.800 0.031 0.000 2.154 188 G HA2 -0.043 3.903 3.960 -0.023 0.000 0.186 188 G HA3 -0.043 3.903 3.960 -0.023 0.000 0.186 188 G C 0.481 175.405 174.900 0.039 0.000 1.000 188 G CA -0.011 45.107 45.100 0.030 0.000 0.664 188 G HN 1.239 nan 8.290 nan 0.000 0.513 189 G N -0.401 108.429 108.800 0.049 0.000 2.641 189 G HA2 0.523 4.468 3.960 -0.023 0.000 0.239 189 G HA3 0.523 4.468 3.960 -0.023 0.000 0.239 189 G C 0.489 175.439 174.900 0.083 0.000 1.402 189 G CA 0.307 45.447 45.100 0.066 0.000 1.046 189 G HN 0.220 nan 8.290 nan 0.000 0.565 190 N N -1.628 117.145 118.700 0.121 0.000 2.166 190 N HA 0.117 4.843 4.740 -0.023 0.000 0.213 190 N C 0.308 175.902 175.510 0.141 0.000 1.222 190 N CA -0.205 52.937 53.050 0.153 0.000 0.900 190 N CB 0.939 39.547 38.487 0.200 0.000 1.055 190 N HN 0.295 nan 8.380 nan 0.000 0.515 191 K N 1.787 122.226 120.400 0.066 0.000 2.339 191 K HA 0.122 4.428 4.320 -0.023 0.000 0.286 191 K C 0.676 177.229 176.600 -0.077 0.000 1.050 191 K CA 0.096 56.313 56.287 -0.116 0.000 0.956 191 K CB 0.439 32.862 32.500 -0.128 0.000 0.990 191 K HN 0.126 nan 8.250 nan 0.000 0.475 192 M N 1.563 121.098 119.600 -0.107 0.000 2.379 192 M HA 0.304 4.770 4.480 -0.023 0.000 0.265 192 M C 0.701 176.960 176.300 -0.068 0.000 1.095 192 M CA -0.353 54.918 55.300 -0.048 0.000 1.075 192 M CB 1.047 33.652 32.600 0.008 0.000 1.443 192 M HN 0.591 nan 8.290 nan 0.000 0.519 193 G N 0.781 109.511 108.800 -0.117 0.000 2.441 193 G HA2 0.460 4.406 3.960 -0.023 0.000 0.294 193 G HA3 0.460 4.406 3.960 -0.023 0.000 0.294 193 G C -2.188 172.637 174.900 -0.125 0.000 1.393 193 G CA -0.575 44.464 45.100 -0.101 0.000 0.796 193 G HN 0.169 nan 8.290 nan 0.000 0.494 194 E N -0.856 119.291 120.200 -0.088 0.000 2.278 194 E HA 0.602 4.938 4.350 -0.023 0.000 0.272 194 E C -0.155 176.413 176.600 -0.053 0.000 0.890 194 E CA -0.042 56.313 56.400 -0.075 0.000 0.770 194 E CB 1.893 31.558 29.700 -0.060 0.000 1.212 194 E HN 1.780 nan 8.360 nan 0.000 0.415 199 V N -0.274 119.650 119.914 0.017 0.000 2.581 199 V HA 0.657 4.763 4.120 -0.023 0.000 0.303 199 V C -0.083 175.918 176.094 -0.155 0.000 1.041 199 V CA -0.718 61.512 62.300 -0.116 0.000 0.907 199 V CB 1.714 33.423 31.823 -0.190 0.000 0.994 199 V HN 0.631 nan 8.190 nan 0.000 0.442 200 V N 4.629 124.378 119.914 -0.275 0.000 2.370 200 V HA 0.471 4.577 4.120 -0.023 0.000 0.283 200 V C -1.012 174.912 176.094 -0.283 0.000 1.023 200 V CA -0.597 61.618 62.300 -0.142 0.000 0.857 200 V CB 1.012 32.793 31.823 -0.070 0.000 0.985 200 V HN 0.730 nan 8.190 nan 0.000 0.443 201 Y N 2.642 122.987 120.300 0.075 0.000 2.446 201 Y HA 0.492 5.029 4.550 -0.023 0.000 0.338 201 Y C 0.347 176.233 175.900 -0.024 0.000 1.055 201 Y CA -0.923 57.208 58.100 0.051 0.000 1.101 201 Y CB 1.585 40.115 38.460 0.116 0.000 1.221 201 Y HN 0.470 nan 8.280 nan 0.000 0.460 202 K N 1.448 121.883 120.400 0.060 0.000 2.276 202 K HA 0.590 4.896 4.320 -0.023 0.000 0.283 202 K C -0.153 176.313 176.600 -0.223 0.000 1.044 202 K CA -0.161 56.024 56.287 -0.169 0.000 0.944 202 K CB 0.398 32.742 32.500 -0.259 0.000 1.012 202 K HN 0.947 nan 8.250 nan 0.000 0.472 203 G N 2.472 111.043 108.800 -0.383 0.000 2.605 203 G HA2 0.483 4.428 3.960 -0.023 0.000 0.296 203 G HA3 0.483 4.428 3.960 -0.023 0.000 0.296 203 G C -1.896 172.673 174.900 -0.551 0.000 1.304 203 G CA -0.585 44.308 45.100 -0.344 0.000 0.941 203 G HN 0.542 nan 8.290 nan 0.000 0.475 204 Y N 0.505 120.713 120.300 -0.153 0.000 2.488 204 Y HA 0.420 4.957 4.550 -0.022 0.000 0.330 204 Y C -0.181 175.659 175.900 -0.100 0.000 1.013 204 Y CA -0.707 57.320 58.100 -0.123 0.000 1.304 204 Y CB 2.241 40.635 38.460 -0.109 0.000 1.098 204 Y HN 0.294 nan 8.280 nan 0.000 0.498 205 V N 4.854 124.778 119.914 0.016 0.000 2.347 205 V HA 0.333 4.439 4.120 -0.023 0.000 0.280 205 V C 0.036 176.156 176.094 0.043 0.000 1.021 205 V CA -0.806 61.507 62.300 0.021 0.000 0.847 205 V CB 0.622 32.448 31.823 0.006 0.000 0.990 205 V HN 0.998 nan 8.190 nan 0.000 0.444 206 N N 4.417 123.144 118.700 0.045 0.000 1.504 206 N HA -0.304 4.422 4.740 -0.023 0.000 0.155 206 N C 0.884 176.422 175.510 0.048 0.000 0.736 206 N CA 2.167 55.240 53.050 0.039 0.000 1.095 206 N CB -0.734 37.775 38.487 0.036 0.000 1.315 206 N HN 0.785 nan 8.380 nan 0.000 0.467 207 N N 0.056 118.785 118.700 0.049 0.000 2.322 207 N HA 0.092 4.818 4.740 -0.023 0.000 0.181 207 N C -0.523 175.034 175.510 0.079 0.000 1.088 207 N CA 0.407 53.493 53.050 0.060 0.000 0.885 207 N CB 0.382 38.895 38.487 0.042 0.000 1.013 207 N HN 0.347 nan 8.380 nan 0.000 0.472 208 T N 1.644 116.232 114.554 0.056 0.000 2.752 208 T HA 0.106 4.442 4.350 -0.023 0.000 0.295 208 T C 0.239 174.925 174.700 -0.024 0.000 0.923 208 T CA 0.043 62.161 62.100 0.031 0.000 1.112 208 T CB 0.971 69.854 68.868 0.025 0.000 0.884 208 T HN -0.023 nan 8.240 nan 0.000 0.525 209 T N 3.907 118.411 114.554 -0.083 0.000 2.901 209 T HA 0.464 4.800 4.350 -0.023 0.000 0.301 209 T C 0.529 175.103 174.700 -0.209 0.000 1.012 209 T CA -0.648 61.244 62.100 -0.347 0.000 1.135 209 T CB 0.497 69.035 68.868 -0.548 0.000 0.936 209 T HN 0.608 nan 8.240 nan 0.000 0.539 210 V N -0.616 119.126 119.914 -0.287 0.000 3.130 210 V HA 0.987 5.093 4.120 -0.023 0.000 0.310 210 V C -0.674 175.371 176.094 -0.082 0.000 1.158 210 V CA -1.667 60.572 62.300 -0.102 0.000 1.029 210 V CB 1.762 33.507 31.823 -0.131 0.000 1.057 210 V HN 1.008 nan 8.190 nan 0.000 0.436 211 A N 1.843 124.712 122.820 0.082 0.000 2.271 211 A HA 0.823 5.129 4.320 -0.023 0.000 0.317 211 A C -0.586 177.102 177.584 0.174 0.000 1.245 211 A CA -0.612 51.508 52.037 0.138 0.000 0.857 211 A CB 1.119 20.239 19.000 0.199 0.000 1.175 211 A HN 1.392 nan 8.150 nan 0.000 0.512 212 V N 3.347 123.356 119.914 0.159 0.000 2.357 212 V HA 0.315 4.421 4.120 -0.023 0.000 0.284 212 V C 0.234 176.515 176.094 0.312 0.000 1.018 212 V CA -0.613 61.804 62.300 0.194 0.000 0.841 212 V CB 1.230 33.143 31.823 0.150 0.000 0.991 212 V HN 0.898 nan 8.190 nan 0.000 0.437 213 K N 4.780 125.369 120.400 0.314 0.000 2.262 213 K HA 0.334 4.640 4.320 -0.023 0.000 0.282 213 K C -0.144 176.607 176.600 0.252 0.000 1.066 213 K CA -0.482 55.976 56.287 0.285 0.000 0.901 213 K CB 0.607 33.300 32.500 0.321 0.000 1.089 213 K HN 0.568 nan 8.250 nan 0.000 0.476 214 K N 6.537 127.080 120.400 0.239 0.000 2.253 214 K HA 0.208 4.514 4.320 -0.023 0.000 0.277 214 K C -0.203 176.449 176.600 0.087 0.000 1.053 214 K CA -0.464 55.888 56.287 0.109 0.000 0.892 214 K CB 0.558 33.014 32.500 -0.073 0.000 1.102 214 K HN 0.637 nan 8.250 nan 0.000 0.469 227 K N 0.561 120.980 120.400 0.031 0.000 2.160 227 K HA -0.216 4.089 4.320 -0.023 0.000 0.206 227 K C 1.871 178.553 176.600 0.136 0.000 1.047 227 K CA 2.448 58.763 56.287 0.046 0.000 0.930 227 K CB -0.178 32.313 32.500 -0.015 0.000 0.720 227 K HN 0.570 nan 8.250 nan 0.000 0.450 228 Q N -0.069 119.784 119.800 0.089 0.000 2.049 228 Q HA -0.108 4.218 4.340 -0.023 0.000 0.198 228 Q C 1.768 177.822 176.000 0.090 0.000 0.971 228 Q CA 1.427 57.277 55.803 0.079 0.000 0.833 228 Q CB 0.077 28.843 28.738 0.047 0.000 0.896 228 Q HN 0.478 nan 8.270 nan 0.000 0.434 229 Q N -0.652 119.204 119.800 0.094 0.000 2.488 229 Q HA -0.124 4.202 4.340 -0.023 0.000 0.211 229 Q C 1.456 177.529 176.000 0.121 0.000 0.967 229 Q CA 0.575 56.429 55.803 0.086 0.000 0.926 229 Q CB 0.057 28.839 28.738 0.073 0.000 0.992 229 Q HN 0.393 nan 8.270 nan 0.000 0.506 230 F N 1.699 121.649 119.950 0.000 0.000 2.188 230 F HA -0.024 4.489 4.527 -0.024 0.000 0.289 230 F C 1.594 177.372 175.800 -0.036 0.000 1.082 230 F CA 0.956 58.951 58.000 -0.008 0.000 1.282 230 F CB 0.168 39.164 39.000 -0.007 0.000 1.060 230 F HN -0.090 nan 8.300 nan 0.000 0.493 231 D N 0.238 120.648 120.400 0.017 0.000 2.312 231 D HA -0.160 4.466 4.640 -0.023 0.000 0.211 231 D C 1.922 178.152 176.300 -0.117 0.000 0.964 231 D CA 0.949 54.875 54.000 -0.122 0.000 0.877 231 D CB -0.155 40.671 40.800 0.043 0.000 0.924 231 D HN 0.410 nan 8.370 nan 0.000 0.515 232 Q N 1.838 121.606 119.800 -0.053 0.000 1.993 232 Q HA -0.209 4.117 4.340 -0.023 0.000 0.202 232 Q C 1.927 177.888 176.000 -0.065 0.000 0.984 232 Q CA 1.869 57.654 55.803 -0.030 0.000 0.837 232 Q CB -0.321 28.424 28.738 0.011 0.000 0.902 232 Q HN 0.259 nan 8.270 nan 0.000 0.423 233 E N -0.407 119.734 120.200 -0.098 0.000 2.110 233 E HA -0.174 4.162 4.350 -0.023 0.000 0.193 233 E C 1.933 178.426 176.600 -0.178 0.000 0.988 233 E CA 1.477 57.817 56.400 -0.101 0.000 0.804 233 E CB -0.238 29.423 29.700 -0.066 0.000 0.745 233 E HN 0.591 nan 8.360 nan 0.000 0.458 234 I N 0.666 121.060 120.570 -0.293 0.000 2.286 234 I HA -0.284 3.872 4.170 -0.023 0.000 0.248 234 I C 2.379 178.446 176.117 -0.083 0.000 1.115 234 I CA 1.149 62.273 61.300 -0.293 0.000 1.392 234 I CB -0.308 37.419 38.000 -0.455 0.000 1.065 234 I HN 0.071 nan 8.210 nan 0.000 0.418 235 K N 0.770 121.125 120.400 -0.076 0.000 1.978 235 K HA -0.159 4.147 4.320 -0.023 0.000 0.214 235 K C 2.104 178.706 176.600 0.002 0.000 1.049 235 K CA 1.670 57.950 56.287 -0.011 0.000 0.939 235 K CB -0.494 32.004 32.500 -0.004 0.000 0.721 235 K HN 0.081 nan 8.250 nan 0.000 0.441 236 V N 1.705 121.598 119.914 -0.036 0.000 2.278 236 V HA -0.325 3.781 4.120 -0.023 0.000 0.251 236 V C 2.376 178.368 176.094 -0.170 0.000 1.062 236 V CA 1.789 64.010 62.300 -0.131 0.000 1.038 236 V CB -0.443 31.273 31.823 -0.178 0.000 0.646 236 V HN 0.396 nan 8.190 nan 0.000 0.447 237 M N -0.569 118.951 119.600 -0.133 0.000 2.296 237 M HA -0.059 4.407 4.480 -0.023 0.000 0.265 237 M C 2.411 178.806 176.300 0.160 0.000 1.064 237 M CA 1.796 57.043 55.300 -0.089 0.000 1.109 237 M CB -1.450 31.070 32.600 -0.134 0.000 1.396 237 M HN 0.441 nan 8.290 nan 0.000 0.430 238 A N 1.760 124.710 122.820 0.217 0.000 1.917 238 A HA -0.227 4.079 4.320 -0.023 0.000 0.219 238 A C 2.166 179.773 177.584 0.039 0.000 1.182 238 A CA 2.367 54.495 52.037 0.152 0.000 0.633 238 A CB -0.571 18.475 19.000 0.076 0.000 0.819 238 A HN 0.672 nan 8.150 nan 0.000 0.448 239 K N -2.393 118.045 120.400 0.063 0.000 2.353 239 K HA 0.200 4.506 4.320 -0.023 0.000 0.195 239 K C 0.121 176.839 176.600 0.196 0.000 1.031 239 K CA 0.484 56.833 56.287 0.103 0.000 1.079 239 K CB -0.160 32.408 32.500 0.114 0.000 0.857 239 K HN 0.213 nan 8.250 nan 0.000 0.535 240 C N 3.034 122.399 119.300 0.108 0.000 2.865 240 C HA 0.249 4.695 4.460 -0.023 0.000 0.545 240 C C -0.271 174.627 174.990 -0.153 0.000 1.154 240 C CA -0.512 58.557 59.018 0.085 0.000 1.375 240 C CB -1.732 25.937 27.740 -0.118 0.000 1.627 240 C HN 0.450 nan 8.230 nan 0.000 0.623 241 Q N 1.941 121.646 119.800 -0.159 0.000 2.377 241 Q HA 0.260 4.586 4.340 -0.023 0.000 0.249 241 Q C -0.208 175.529 176.000 -0.438 0.000 1.005 241 Q CA 0.388 56.068 55.803 -0.205 0.000 0.912 241 Q CB 0.574 29.269 28.738 -0.072 0.000 1.223 241 Q HN 0.758 nan 8.270 nan 0.000 0.459 242 H N 1.255 119.994 119.070 -0.552 0.000 3.012 242 H HA 0.043 4.585 4.556 -0.023 0.000 0.367 242 H C 0.099 175.282 175.328 -0.241 0.000 1.211 242 H CA -0.232 55.508 56.048 -0.513 0.000 1.139 242 H CB 1.688 30.948 29.762 -0.837 0.000 1.838 242 H HN 0.767 nan 8.280 nan 0.000 0.550 243 E N 1.696 121.409 120.200 -0.812 0.000 2.472 243 E HA -0.113 4.223 4.350 -0.023 0.000 0.200 243 E C -0.306 176.150 176.600 -0.240 0.000 1.046 243 E CA 1.241 57.375 56.400 -0.443 0.000 0.871 243 E CB -0.067 29.399 29.700 -0.390 0.000 0.806 243 E HN 0.464 nan 8.360 nan 0.000 0.533 244 N N 0.214 118.864 118.700 -0.085 0.000 2.282 244 N HA 0.272 4.998 4.740 -0.023 0.000 0.240 244 N C -1.153 174.435 175.510 0.130 0.000 1.182 244 N CA -0.201 52.909 53.050 0.100 0.000 0.874 244 N CB 0.739 39.342 38.487 0.194 0.000 1.126 244 N HN 0.048 nan 8.380 nan 0.000 0.516 245 L N 0.514 121.801 121.223 0.107 0.000 2.370 245 L HA 0.559 4.885 4.340 -0.023 0.000 0.266 245 L C 0.035 176.993 176.870 0.145 0.000 1.002 245 L CA -1.524 53.429 54.840 0.189 0.000 0.818 245 L CB 1.854 44.010 42.059 0.162 0.000 1.325 245 L HN -0.139 nan 8.230 nan 0.000 0.418 246 V N -0.261 119.798 119.914 0.242 0.000 2.572 246 V HA 0.230 4.336 4.120 -0.023 0.000 0.291 246 V C 0.088 176.301 176.094 0.198 0.000 1.039 246 V CA -0.195 62.215 62.300 0.183 0.000 1.055 246 V CB 1.210 33.120 31.823 0.144 0.000 0.969 246 V HN 0.919 nan 8.190 nan 0.000 0.482 247 E N 4.054 124.342 120.200 0.146 0.000 2.313 247 E HA 0.365 4.701 4.350 -0.023 0.000 0.276 247 E C -0.724 175.985 176.600 0.182 0.000 1.031 247 E CA -0.868 55.612 56.400 0.134 0.000 0.857 247 E CB 1.520 31.277 29.700 0.095 0.000 1.040 247 E HN 0.866 nan 8.360 nan 0.000 0.408 248 L N 5.469 126.752 121.223 0.100 0.000 2.319 248 L HA 0.151 4.477 4.340 -0.023 0.000 0.280 248 L C 0.164 177.019 176.870 -0.025 0.000 1.099 248 L CA 0.331 55.082 54.840 -0.148 0.000 0.828 248 L CB 0.727 42.495 42.059 -0.484 0.000 1.150 248 L HN 0.795 nan 8.230 nan 0.000 0.442 249 L N 4.470 125.679 121.223 -0.024 0.000 2.253 249 L HA 0.449 4.775 4.340 -0.023 0.000 0.205 249 L C 1.079 178.104 176.870 0.260 0.000 1.078 249 L CA 0.616 55.555 54.840 0.166 0.000 0.805 249 L CB -0.242 41.912 42.059 0.159 0.000 0.963 249 L HN 0.858 nan 8.230 nan 0.000 0.459 250 G N -0.856 108.029 108.800 0.142 0.000 2.435 250 G HA2 0.405 4.351 3.960 -0.023 0.000 0.296 250 G HA3 0.405 4.351 3.960 -0.023 0.000 0.296 250 G C -1.941 173.121 174.900 0.271 0.000 1.240 250 G CA -0.214 45.059 45.100 0.288 0.000 0.872 250 G HN -0.038 nan 8.290 nan 0.000 0.480 251 F N -1.642 118.489 119.950 0.301 0.000 2.713 251 F HA 0.874 5.388 4.527 -0.022 0.000 0.311 251 F C -0.687 175.345 175.800 0.387 0.000 1.141 251 F CA -1.167 56.985 58.000 0.253 0.000 0.939 251 F CB 1.737 40.835 39.000 0.163 0.000 1.325 251 F HN 0.724 nan 8.300 nan 0.000 0.453 252 S N 0.442 116.430 115.700 0.480 0.000 2.561 252 S HA 0.565 5.021 4.470 -0.023 0.000 0.303 252 S C -0.368 174.438 174.600 0.343 0.000 1.110 252 S CA 0.150 58.555 58.200 0.341 0.000 1.034 252 S CB 1.723 65.103 63.200 0.299 0.000 1.010 252 S HN 0.949 nan 8.310 nan 0.000 0.482 253 S N 2.883 118.753 115.700 0.284 0.000 2.619 253 S HA 0.140 4.596 4.470 -0.023 0.000 0.238 253 S C 0.205 174.818 174.600 0.022 0.000 1.068 253 S CA 0.006 58.280 58.200 0.123 0.000 0.926 253 S CB -0.178 63.196 63.200 0.291 0.000 0.864 253 S HN 0.882 nan 8.310 nan 0.000 0.493 254 D N 2.931 123.373 120.400 0.069 0.000 2.552 254 D HA 0.269 4.895 4.640 -0.023 0.000 0.274 254 D C 0.842 177.078 176.300 -0.108 0.000 1.406 254 D CA 1.111 55.123 54.000 0.020 0.000 1.311 254 D CB -0.962 39.885 40.800 0.079 0.000 1.146 254 D HN 0.498 nan 8.370 nan 0.000 0.541 255 G N 3.356 112.064 108.800 -0.154 0.000 3.738 255 G HA2 -0.136 3.810 3.960 -0.023 0.000 0.356 255 G HA3 -0.136 3.810 3.960 -0.023 0.000 0.356 255 G C 0.499 175.070 174.900 -0.548 0.000 1.105 255 G CA 0.272 45.214 45.100 -0.264 0.000 1.269 255 G HN 0.790 nan 8.290 nan 0.000 0.508 256 D N -0.564 119.522 120.400 -0.522 0.000 2.730 256 D HA -0.147 4.479 4.640 -0.023 0.000 0.249 256 D C -0.059 175.894 176.300 -0.578 0.000 0.759 256 D CA 1.479 55.067 54.000 -0.687 0.000 1.809 256 D CB -1.253 38.769 40.800 -1.296 0.000 1.320 256 D HN 0.653 nan 8.370 nan 0.000 0.672 257 D N 0.333 120.323 120.400 -0.683 0.000 2.756 257 D HA 0.458 5.084 4.640 -0.023 0.000 0.226 257 D C -0.258 175.923 176.300 -0.197 0.000 1.186 257 D CA -0.470 53.349 54.000 -0.302 0.000 0.845 257 D CB 1.808 42.513 40.800 -0.158 0.000 1.610 257 D HN 0.093 nan 8.370 nan 0.000 0.465 258 L N 1.034 122.150 121.223 -0.178 0.000 2.380 258 L HA 0.393 4.719 4.340 -0.023 0.000 0.273 258 L C -0.182 176.723 176.870 0.059 0.000 1.138 258 L CA -0.205 54.513 54.840 -0.203 0.000 0.832 258 L CB 0.748 42.532 42.059 -0.458 0.000 1.124 258 L HN 0.259 nan 8.230 nan 0.000 0.454 259 C N 3.881 123.314 119.300 0.221 0.000 2.797 259 C HA 0.683 5.129 4.460 -0.023 0.000 0.306 259 C C -0.260 174.949 174.990 0.365 0.000 1.207 259 C CA -0.840 58.347 59.018 0.282 0.000 1.507 259 C CB 1.813 29.700 27.740 0.246 0.000 2.028 259 C HN 0.623 nan 8.230 nan 0.000 0.475 260 L N 2.334 123.692 121.223 0.225 0.000 2.386 260 L HA 0.762 5.088 4.340 -0.023 0.000 0.271 260 L C -0.920 175.872 176.870 -0.130 0.000 0.993 260 L CA -0.532 54.321 54.840 0.021 0.000 0.819 260 L CB 1.884 43.904 42.059 -0.064 0.000 1.294 260 L HN 0.369 nan 8.230 nan 0.000 0.414 261 V N 2.834 122.567 119.914 -0.302 0.000 2.409 261 V HA 0.475 4.581 4.120 -0.023 0.000 0.291 261 V C -0.948 174.944 176.094 -0.336 0.000 1.020 261 V CA -0.620 61.532 62.300 -0.246 0.000 0.848 261 V CB 1.324 32.967 31.823 -0.300 0.000 0.990 261 V HN 0.452 nan 8.190 nan 0.000 0.430 262 Y N 2.012 122.314 120.300 0.003 0.000 2.587 262 Y HA 0.608 5.143 4.550 -0.025 0.000 0.337 262 Y C 0.339 176.261 175.900 0.037 0.000 1.065 262 Y CA -1.322 56.794 58.100 0.027 0.000 1.126 262 Y CB 1.532 40.014 38.460 0.037 0.000 1.279 262 Y HN 0.352 nan 8.280 nan 0.000 0.489 263 V N 1.884 121.929 119.914 0.218 0.000 2.694 263 V HA -0.185 3.921 4.120 -0.023 0.000 0.306 263 V C -0.415 175.767 176.094 0.146 0.000 1.054 263 V CA -0.042 62.346 62.300 0.146 0.000 1.161 263 V CB -0.377 31.504 31.823 0.096 0.000 0.916 263 V HN 0.674 nan 8.190 nan 0.000 0.490 264 Y N 5.967 126.265 120.300 -0.003 0.000 2.316 264 Y HA 0.465 5.005 4.550 -0.017 0.000 0.331 264 Y C 0.154 176.022 175.900 -0.055 0.000 1.083 264 Y CA -0.885 57.191 58.100 -0.041 0.000 1.206 264 Y CB 1.000 39.412 38.460 -0.080 0.000 1.195 264 Y HN 0.506 nan 8.280 nan 0.000 0.497 265 M N 9.345 128.492 119.600 -0.756 0.000 2.060 265 M HA 0.248 4.714 4.480 -0.023 0.000 0.342 265 M C -2.191 173.547 176.300 -0.936 0.000 1.031 265 M CA -2.685 52.222 55.300 -0.654 0.000 0.981 265 M CB 0.596 32.985 32.600 -0.352 0.000 1.376 265 M HN 0.500 nan 8.290 nan 0.000 0.397 266 P HA -0.058 nan 4.420 nan 0.000 0.222 266 P C 0.693 177.781 177.300 -0.353 0.000 1.147 266 P CA 1.223 63.946 63.100 -0.629 0.000 0.790 266 P CB 0.297 31.852 31.700 -0.241 0.000 0.780 267 N N -0.803 117.648 118.700 -0.416 0.000 2.270 267 N HA 0.100 4.826 4.740 -0.023 0.000 0.198 267 N C 1.265 176.635 175.510 -0.233 0.000 1.117 267 N CA 0.913 53.740 53.050 -0.371 0.000 0.845 267 N CB 0.262 38.285 38.487 -0.772 0.000 0.980 267 N HN 0.101 nan 8.380 nan 0.000 0.486 268 G N 1.120 109.781 108.800 -0.232 0.000 2.564 268 G HA2 -0.310 3.636 3.960 -0.023 0.000 0.273 268 G HA3 -0.310 3.636 3.960 -0.023 0.000 0.273 268 G C -0.040 174.789 174.900 -0.117 0.000 1.242 268 G CA 0.258 45.269 45.100 -0.147 0.000 0.951 268 G HN 0.498 nan 8.290 nan 0.000 0.564 269 S N -0.748 114.910 115.700 -0.070 0.000 2.654 269 S HA 0.603 5.059 4.470 -0.023 0.000 0.283 269 S C 1.290 175.881 174.600 -0.016 0.000 1.180 269 S CA 0.277 58.444 58.200 -0.055 0.000 1.021 269 S CB 1.861 65.028 63.200 -0.055 0.000 1.018 269 S HN 1.854 nan 8.310 nan 0.000 0.532 270 L N 1.757 122.973 121.223 -0.011 0.000 2.083 270 L HA 0.068 4.394 4.340 -0.023 0.000 0.209 270 L C 2.053 178.937 176.870 0.023 0.000 1.083 270 L CA 1.610 56.460 54.840 0.017 0.000 0.752 270 L CB -1.131 40.933 42.059 0.008 0.000 0.899 270 L HN 0.874 nan 8.230 nan 0.000 0.433 271 L N -0.225 121.005 121.223 0.012 0.000 1.970 271 L HA -0.256 4.070 4.340 -0.023 0.000 0.212 271 L C 2.088 178.974 176.870 0.027 0.000 1.071 271 L CA 2.276 57.130 54.840 0.024 0.000 0.751 271 L CB -0.944 41.126 42.059 0.019 0.000 0.889 271 L HN 0.361 nan 8.230 nan 0.000 0.432 272 D N -0.863 119.549 120.400 0.019 0.000 2.178 272 D HA -0.143 4.483 4.640 -0.023 0.000 0.201 272 D C 2.207 178.531 176.300 0.041 0.000 0.980 272 D CA 0.809 54.825 54.000 0.025 0.000 0.842 272 D CB -0.207 40.602 40.800 0.016 0.000 0.948 272 D HN 0.358 nan 8.370 nan 0.000 0.472 273 R N 0.346 120.878 120.500 0.053 0.000 2.119 273 R HA 0.090 4.416 4.340 -0.023 0.000 0.222 273 R C 2.549 178.886 176.300 0.061 0.000 1.088 273 R CA 0.105 56.253 56.100 0.080 0.000 0.984 273 R CB -0.599 29.783 30.300 0.137 0.000 0.884 273 R HN 0.298 nan 8.270 nan 0.000 0.447 274 L N 1.009 122.262 121.223 0.050 0.000 2.093 274 L HA -0.102 4.224 4.340 -0.023 0.000 0.208 274 L C 2.108 179.004 176.870 0.043 0.000 1.085 274 L CA 1.537 56.404 54.840 0.045 0.000 0.755 274 L CB -0.411 41.674 42.059 0.043 0.000 0.904 274 L HN 0.183 nan 8.230 nan 0.000 0.435 275 S N -2.171 113.554 115.700 0.041 0.000 2.593 275 S HA -0.025 4.431 4.470 -0.023 0.000 0.217 275 S C 0.950 175.572 174.600 0.037 0.000 0.966 275 S CA -0.129 58.094 58.200 0.038 0.000 0.914 275 S CB -0.716 62.505 63.200 0.035 0.000 0.776 275 S HN 0.451 nan 8.310 nan 0.000 0.523 276 C N 1.121 120.446 119.300 0.041 0.000 4.056 276 C HA -0.132 4.314 4.460 -0.023 0.000 0.302 276 C C 0.278 175.291 174.990 0.039 0.000 1.356 276 C CA -0.363 58.680 59.018 0.042 0.000 2.074 276 C CB -3.031 24.731 27.740 0.036 0.000 1.328 276 C HN 0.797 nan 8.230 nan 0.000 0.684 277 L N 2.105 123.351 121.223 0.038 0.000 2.410 277 L HA 0.394 4.720 4.340 -0.023 0.000 0.273 277 L C 0.912 177.803 176.870 0.035 0.000 1.152 277 L CA 1.190 56.050 54.840 0.033 0.000 0.855 277 L CB 0.305 42.381 42.059 0.028 0.000 1.129 277 L HN 0.514 nan 8.230 nan 0.000 0.463 278 D N 3.872 124.291 120.400 0.031 0.000 2.870 278 D HA -0.195 4.431 4.640 -0.023 0.000 0.228 278 D C 0.947 177.268 176.300 0.034 0.000 1.147 278 D CA 1.193 55.212 54.000 0.031 0.000 0.757 278 D CB -1.519 39.300 40.800 0.032 0.000 1.091 278 D HN 1.245 nan 8.370 nan 0.000 0.429 279 G N -0.922 107.899 108.800 0.034 0.000 2.159 279 G HA2 -0.301 3.645 3.960 -0.023 0.000 0.256 279 G HA3 -0.301 3.645 3.960 -0.023 0.000 0.256 279 G C 0.524 175.447 174.900 0.039 0.000 0.977 279 G CA 1.077 46.197 45.100 0.033 0.000 0.652 279 G HN 1.118 nan 8.290 nan 0.000 0.531 280 T N 0.565 115.148 114.554 0.048 0.000 2.932 280 T HA 0.498 4.834 4.350 -0.023 0.000 0.312 280 T C -1.506 173.224 174.700 0.049 0.000 1.071 280 T CA -0.376 61.761 62.100 0.061 0.000 1.128 280 T CB 1.557 70.478 68.868 0.087 0.000 0.984 280 T HN 0.290 nan 8.240 nan 0.000 0.549 281 P HA 0.313 nan 4.420 nan 0.000 0.275 281 P C -2.609 174.698 177.300 0.013 0.000 1.228 281 P CA -1.594 61.519 63.100 0.022 0.000 0.786 281 P CB -0.674 31.032 31.700 0.010 0.000 0.927 282 P HA 0.101 nan 4.420 nan 0.000 0.265 282 P C -0.125 177.167 177.300 -0.014 0.000 1.193 282 P CA 0.225 63.332 63.100 0.012 0.000 0.765 282 P CB 0.241 31.953 31.700 0.021 0.000 0.823 283 L N 1.881 123.092 121.223 -0.019 0.000 2.455 283 L HA 0.113 4.439 4.340 -0.023 0.000 0.272 283 L C 1.239 178.107 176.870 -0.003 0.000 1.174 283 L CA -0.200 54.604 54.840 -0.061 0.000 0.869 283 L CB 0.022 42.043 42.059 -0.063 0.000 1.130 283 L HN 0.471 nan 8.230 nan 0.000 0.474 284 S N 2.583 118.275 115.700 -0.012 0.000 2.600 284 S HA -0.023 4.433 4.470 -0.023 0.000 0.265 284 S C 0.907 175.584 174.600 0.128 0.000 1.325 284 S CA -0.651 57.591 58.200 0.070 0.000 1.002 284 S CB 0.702 63.937 63.200 0.058 0.000 0.921 284 S HN 0.868 nan 8.310 nan 0.000 0.554 285 W N 1.901 123.213 121.300 0.020 0.000 2.358 285 W HA -0.255 4.391 4.660 -0.023 0.000 0.303 285 W C 1.987 178.529 176.519 0.038 0.000 1.208 285 W CA 2.071 59.430 57.345 0.024 0.000 1.274 285 W CB -0.787 28.689 29.460 0.027 0.000 1.138 285 W HN 1.115 nan 8.180 nan 0.000 0.515 286 H N 0.457 119.489 119.070 -0.064 0.000 2.319 286 H HA -0.292 4.249 4.556 -0.024 0.000 0.297 286 H C 2.247 177.445 175.328 -0.217 0.000 1.097 286 H CA 3.199 59.154 56.048 -0.154 0.000 1.285 286 H CB -0.582 29.162 29.762 -0.029 0.000 1.368 286 H HN 0.109 nan 8.280 nan 0.000 0.495 287 M N 0.168 119.697 119.600 -0.118 0.000 2.254 287 M HA -0.025 4.441 4.480 -0.023 0.000 0.265 287 M C 2.148 178.303 176.300 -0.242 0.000 1.066 287 M CA 1.358 56.551 55.300 -0.177 0.000 1.123 287 M CB -0.008 32.507 32.600 -0.142 0.000 1.388 287 M HN 0.178 nan 8.290 nan 0.000 0.425 288 R N -1.257 119.070 120.500 -0.289 0.000 2.096 288 R HA -0.149 4.177 4.340 -0.023 0.000 0.235 288 R C 2.257 178.288 176.300 -0.449 0.000 1.127 288 R CA 1.703 57.605 56.100 -0.330 0.000 0.968 288 R CB -0.981 29.122 30.300 -0.327 0.000 0.861 288 R HN 0.438 nan 8.270 nan 0.000 0.440 289 C N 0.500 119.410 119.300 -0.651 0.000 2.440 289 C HA -0.041 4.405 4.460 -0.023 0.000 0.278 289 C C 2.332 177.131 174.990 -0.319 0.000 1.295 289 C CA 0.594 59.281 59.018 -0.552 0.000 1.738 289 C CB -0.513 26.859 27.740 -0.613 0.000 1.987 289 C HN 0.441 nan 8.230 nan 0.000 0.492 290 K N 0.672 120.882 120.400 -0.317 0.000 2.097 290 K HA -0.016 4.290 4.320 -0.023 0.000 0.205 290 K C 1.701 178.236 176.600 -0.109 0.000 1.050 290 K CA 1.157 57.325 56.287 -0.200 0.000 0.938 290 K CB -0.175 32.198 32.500 -0.212 0.000 0.718 290 K HN 0.479 nan 8.250 nan 0.000 0.442 291 I N 0.915 121.421 120.570 -0.107 0.000 2.142 291 I HA -0.301 3.855 4.170 -0.023 0.000 0.240 291 I C 2.477 178.591 176.117 -0.006 0.000 1.078 291 I CA 1.208 62.485 61.300 -0.040 0.000 1.343 291 I CB -0.411 37.571 38.000 -0.029 0.000 1.046 291 I HN 0.152 nan 8.210 nan 0.000 0.405 292 A N 0.309 123.107 122.820 -0.037 0.000 1.873 292 A HA -0.319 3.987 4.320 -0.023 0.000 0.218 292 A C 2.250 179.919 177.584 0.142 0.000 1.193 292 A CA 2.037 54.111 52.037 0.061 0.000 0.629 292 A CB -0.864 18.105 19.000 -0.051 0.000 0.826 292 A HN 0.501 nan 8.150 nan 0.000 0.447 293 Q N -0.976 118.843 119.800 0.031 0.000 2.045 293 Q HA -0.150 4.176 4.340 -0.023 0.000 0.206 293 Q C 2.289 178.303 176.000 0.024 0.000 0.991 293 Q CA 1.430 57.248 55.803 0.023 0.000 0.851 293 Q CB -0.594 28.131 28.738 -0.020 0.000 0.911 293 Q HN 0.698 nan 8.270 nan 0.000 0.418 294 G N 0.764 109.575 108.800 0.018 0.000 2.446 294 G HA2 -0.284 3.662 3.960 -0.023 0.000 0.217 294 G HA3 -0.284 3.662 3.960 -0.023 0.000 0.217 294 G C 1.519 176.436 174.900 0.028 0.000 1.168 294 G CA 1.043 46.161 45.100 0.029 0.000 0.771 294 G HN 0.445 nan 8.290 nan 0.000 0.551 295 A N 1.052 123.895 122.820 0.038 0.000 1.933 295 A HA 0.260 4.566 4.320 -0.023 0.000 0.218 295 A C 2.815 180.283 177.584 -0.195 0.000 1.175 295 A CA 2.290 54.330 52.037 0.005 0.000 0.628 295 A CB -0.745 18.358 19.000 0.172 0.000 0.814 295 A HN 0.822 nan 8.150 nan 0.000 0.444 296 A N 0.471 123.160 122.820 -0.218 0.000 1.877 296 A HA -0.195 4.111 4.320 -0.023 0.000 0.216 296 A C 1.875 179.316 177.584 -0.238 0.000 1.186 296 A CA 1.781 53.568 52.037 -0.416 0.000 0.620 296 A CB -0.652 18.229 19.000 -0.198 0.000 0.822 296 A HN 0.542 nan 8.150 nan 0.000 0.443 297 N N 0.385 119.028 118.700 -0.095 0.000 2.149 297 N HA -0.119 4.607 4.740 -0.023 0.000 0.188 297 N C 1.765 177.200 175.510 -0.125 0.000 1.019 297 N CA 1.486 54.509 53.050 -0.045 0.000 0.857 297 N CB -0.845 37.700 38.487 0.096 0.000 0.997 297 N HN 0.493 nan 8.380 nan 0.000 0.426 298 G N 1.082 109.840 108.800 -0.070 0.000 2.404 298 G HA2 -0.140 3.806 3.960 -0.023 0.000 0.215 298 G HA3 -0.140 3.806 3.960 -0.023 0.000 0.215 298 G C 1.614 176.449 174.900 -0.107 0.000 1.174 298 G CA 0.335 45.401 45.100 -0.057 0.000 0.780 298 G HN 0.281 nan 8.290 nan 0.000 0.537 299 I N 0.912 121.342 120.570 -0.234 0.000 2.361 299 I HA -0.160 3.995 4.170 -0.023 0.000 0.251 299 I C 2.546 178.428 176.117 -0.391 0.000 1.133 299 I CA 1.056 62.134 61.300 -0.369 0.000 1.413 299 I CB -0.221 37.443 38.000 -0.560 0.000 1.073 299 I HN 0.155 nan 8.210 nan 0.000 0.424 300 N N 1.301 119.841 118.700 -0.266 0.000 2.104 300 N HA -0.274 4.452 4.740 -0.023 0.000 0.190 300 N C 1.846 177.294 175.510 -0.104 0.000 1.024 300 N CA 1.574 54.523 53.050 -0.168 0.000 0.853 300 N CB -0.341 38.073 38.487 -0.122 0.000 1.008 300 N HN 0.294 nan 8.380 nan 0.000 0.424 301 F N 0.713 120.511 119.950 -0.254 0.000 2.134 301 F HA -0.054 4.460 4.527 -0.023 0.000 0.299 301 F C 1.874 177.646 175.800 -0.048 0.000 1.097 301 F CA 1.159 59.040 58.000 -0.198 0.000 1.264 301 F CB -0.161 38.623 39.000 -0.361 0.000 1.001 301 F HN 0.066 nan 8.300 nan 0.000 0.479 302 L N -0.661 120.660 121.223 0.162 0.000 1.994 302 L HA -0.274 4.052 4.340 -0.023 0.000 0.208 302 L C 2.522 179.509 176.870 0.195 0.000 1.071 302 L CA 1.911 56.879 54.840 0.213 0.000 0.745 302 L CB -1.173 41.032 42.059 0.243 0.000 0.892 302 L HN 0.235 nan 8.230 nan 0.000 0.431 303 H N -0.749 118.316 119.070 -0.007 0.000 2.293 303 H HA -0.198 4.344 4.556 -0.023 0.000 0.300 303 H C 2.090 177.310 175.328 -0.179 0.000 1.082 303 H CA 1.088 57.086 56.048 -0.083 0.000 1.308 303 H CB 0.133 29.845 29.762 -0.084 0.000 1.375 303 H HN 0.341 nan 8.280 nan 0.000 0.495 304 E N 0.516 120.683 120.200 -0.055 0.000 2.333 304 E HA -0.144 4.192 4.350 -0.023 0.000 0.200 304 E C 0.651 177.159 176.600 -0.153 0.000 1.010 304 E CA 0.625 56.938 56.400 -0.145 0.000 0.841 304 E CB 0.183 29.775 29.700 -0.180 0.000 0.757 304 E HN 0.449 nan 8.360 nan 0.000 0.508 305 N N -0.332 118.282 118.700 -0.143 0.000 2.238 305 N HA 0.022 4.747 4.740 -0.023 0.000 0.235 305 N C -1.078 174.547 175.510 0.191 0.000 1.209 305 N CA 0.021 53.059 53.050 -0.020 0.000 0.879 305 N CB 0.706 39.032 38.487 -0.268 0.000 1.136 305 N HN 0.117 nan 8.380 nan 0.000 0.517 306 H N 0.389 119.416 119.070 -0.072 0.000 2.904 306 H HA -0.133 4.409 4.556 -0.024 0.000 0.333 306 H C -0.868 174.293 175.328 -0.278 0.000 1.271 306 H CA 0.784 56.746 56.048 -0.143 0.000 1.183 306 H CB -1.991 27.656 29.762 -0.192 0.000 1.519 306 H HN 0.353 nan 8.280 nan 0.000 0.441 307 H N 0.053 119.199 119.070 0.126 0.000 2.856 307 H HA 0.452 4.994 4.556 -0.023 0.000 0.355 307 H C 0.134 175.587 175.328 0.208 0.000 1.079 307 H CA -0.778 55.361 56.048 0.152 0.000 1.240 307 H CB 1.515 31.378 29.762 0.168 0.000 1.701 307 H HN 0.174 nan 8.280 nan 0.000 0.527 308 I N 3.096 123.829 120.570 0.271 0.000 2.336 308 I HA 0.043 4.199 4.170 -0.023 0.000 0.292 308 I C 1.710 177.985 176.117 0.263 0.000 0.991 308 I CA -0.374 61.076 61.300 0.251 0.000 1.227 308 I CB 1.445 39.517 38.000 0.121 0.000 1.366 308 I HN 0.636 nan 8.210 nan 0.000 0.466 309 H N 7.088 126.278 119.070 0.200 0.000 2.307 309 H HA 0.000 4.542 4.556 -0.024 0.000 0.303 309 H C 1.022 176.392 175.328 0.070 0.000 1.073 309 H CA 1.858 57.979 56.048 0.122 0.000 1.338 309 H CB 0.451 30.241 29.762 0.046 0.000 1.389 309 H HN 0.620 nan 8.280 nan 0.000 0.503 310 R N -0.924 119.708 120.500 0.219 0.000 3.603 310 R HA -0.156 4.170 4.340 -0.023 0.000 0.479 310 R C -0.464 175.923 176.300 0.145 0.000 0.745 310 R CA 1.229 57.409 56.100 0.134 0.000 1.476 310 R CB -1.512 28.820 30.300 0.053 0.000 2.147 310 R HN 0.320 nan 8.270 nan 0.000 0.447 311 D N 0.556 121.134 120.400 0.298 0.000 2.997 311 D HA 0.210 4.836 4.640 -0.023 0.000 0.362 311 D C -0.510 175.833 176.300 0.072 0.000 1.298 311 D CA -0.267 53.829 54.000 0.160 0.000 0.756 311 D CB 0.249 41.082 40.800 0.054 0.000 1.216 311 D HN 0.028 nan 8.370 nan 0.000 0.496 312 I N 2.565 123.124 120.570 -0.017 0.000 2.505 312 I HA 0.126 4.282 4.170 -0.023 0.000 0.287 312 I C 0.646 176.585 176.117 -0.296 0.000 1.104 312 I CA 0.457 61.627 61.300 -0.216 0.000 1.387 312 I CB -0.221 37.728 38.000 -0.084 0.000 1.404 312 I HN 0.192 nan 8.210 nan 0.000 0.528 313 K N 2.352 122.507 120.400 -0.408 0.000 2.597 313 K HA 0.337 4.643 4.320 -0.023 0.000 0.282 313 K C 0.438 176.857 176.600 -0.301 0.000 0.975 313 K CA -0.655 55.220 56.287 -0.688 0.000 0.867 313 K CB 0.942 32.657 32.500 -1.308 0.000 1.465 313 K HN 0.262 nan 8.250 nan 0.000 0.417 314 S N 0.193 115.807 115.700 -0.143 0.000 2.399 314 S HA -0.179 4.277 4.470 -0.023 0.000 0.231 314 S C 2.045 176.604 174.600 -0.069 0.000 1.022 314 S CA 0.988 59.161 58.200 -0.045 0.000 0.983 314 S CB -0.616 62.606 63.200 0.037 0.000 0.803 314 S HN 0.682 nan 8.310 nan 0.000 0.480 315 A N 2.362 125.129 122.820 -0.088 0.000 2.076 315 A HA -0.066 4.240 4.320 -0.023 0.000 0.220 315 A C 1.884 179.398 177.584 -0.117 0.000 1.160 315 A CA 1.602 53.587 52.037 -0.086 0.000 0.653 315 A CB -0.608 18.345 19.000 -0.078 0.000 0.801 315 A HN 0.557 nan 8.150 nan 0.000 0.455 316 N N -0.829 117.777 118.700 -0.157 0.000 2.236 316 N HA 0.213 4.939 4.740 -0.023 0.000 0.196 316 N C -0.355 175.050 175.510 -0.176 0.000 1.114 316 N CA 0.163 53.108 53.050 -0.175 0.000 0.859 316 N CB 0.214 38.583 38.487 -0.197 0.000 0.982 316 N HN 0.444 nan 8.380 nan 0.000 0.493 317 I N 1.905 122.395 120.570 -0.133 0.000 2.282 317 I HA 0.175 4.331 4.170 -0.023 0.000 0.290 317 I C 0.051 176.117 176.117 -0.084 0.000 1.090 317 I CA -0.310 60.931 61.300 -0.098 0.000 1.231 317 I CB 0.633 38.600 38.000 -0.055 0.000 1.434 317 I HN -0.231 nan 8.210 nan 0.000 0.487 318 L N 6.525 127.688 121.223 -0.099 0.000 2.453 318 L HA 0.447 4.773 4.340 -0.023 0.000 0.261 318 L C -0.299 176.506 176.870 -0.109 0.000 1.179 318 L CA -0.562 54.209 54.840 -0.114 0.000 0.813 318 L CB 0.750 42.727 42.059 -0.137 0.000 1.110 318 L HN 0.448 nan 8.230 nan 0.000 0.466 319 L N 1.637 122.766 121.223 -0.158 0.000 2.404 319 L HA 0.281 4.607 4.340 -0.023 0.000 0.272 319 L C -0.464 176.214 176.870 -0.319 0.000 0.980 319 L CA -0.885 53.840 54.840 -0.192 0.000 0.836 319 L CB 1.722 43.686 42.059 -0.159 0.000 1.238 319 L HN 0.630 nan 8.230 nan 0.000 0.408 320 D N 2.051 122.292 120.400 -0.264 0.000 2.376 320 D HA -0.006 4.620 4.640 -0.023 0.000 0.268 320 D C 1.024 177.110 176.300 -0.357 0.000 1.252 320 D CA -0.299 53.534 54.000 -0.279 0.000 1.041 320 D CB 0.556 41.258 40.800 -0.165 0.000 1.109 320 D HN 0.539 nan 8.370 nan 0.000 0.552 321 E N -0.688 119.368 120.200 -0.239 0.000 2.209 321 E HA -0.165 4.171 4.350 -0.023 0.000 0.196 321 E C 1.367 177.899 176.600 -0.113 0.000 0.993 321 E CA 1.412 57.699 56.400 -0.189 0.000 0.819 321 E CB -0.491 29.161 29.700 -0.080 0.000 0.745 321 E HN 0.505 nan 8.360 nan 0.000 0.477 322 A N 0.177 122.965 122.820 -0.054 0.000 2.387 322 A HA 0.318 4.624 4.320 -0.023 0.000 0.234 322 A C -0.008 177.713 177.584 0.227 0.000 1.253 322 A CA -0.544 51.548 52.037 0.092 0.000 0.894 322 A CB -0.524 18.507 19.000 0.052 0.000 0.963 322 A HN 0.170 nan 8.150 nan 0.000 0.508 323 F N -0.539 119.390 119.950 -0.034 0.000 3.093 323 F HA -0.188 4.325 4.527 -0.022 0.000 0.287 323 F C 0.567 176.341 175.800 -0.044 0.000 0.882 323 F CA 0.951 58.928 58.000 -0.039 0.000 1.063 323 F CB -2.539 36.444 39.000 -0.029 0.000 1.097 323 F HN 0.115 nan 8.300 nan 0.000 0.604 324 T N 0.922 115.503 114.554 0.045 0.000 2.814 324 T HA 0.580 4.916 4.350 -0.023 0.000 0.297 324 T C 0.665 175.359 174.700 -0.010 0.000 0.956 324 T CA 0.155 62.263 62.100 0.013 0.000 1.123 324 T CB 1.027 69.884 68.868 -0.017 0.000 0.902 324 T HN 0.532 nan 8.240 nan 0.000 0.528 325 A N 4.017 126.840 122.820 0.005 0.000 2.511 325 A HA 0.422 4.728 4.320 -0.023 0.000 0.242 325 A C 0.295 177.873 177.584 -0.010 0.000 1.069 325 A CA 0.010 52.047 52.037 -0.001 0.000 0.763 325 A CB 0.046 19.055 19.000 0.016 0.000 1.001 325 A HN 0.713 nan 8.150 nan 0.000 0.498 326 K N 2.621 123.007 120.400 -0.024 0.000 2.640 326 K HA 0.365 4.671 4.320 -0.023 0.000 0.245 326 K C -0.763 175.823 176.600 -0.024 0.000 0.962 326 K CA -0.341 55.940 56.287 -0.010 0.000 0.896 326 K CB 1.039 33.522 32.500 -0.028 0.000 1.147 326 K HN 0.594 nan 8.250 nan 0.000 0.445 327 I N 2.659 123.228 120.570 -0.002 0.000 2.648 327 I HA 0.079 4.235 4.170 -0.023 0.000 0.284 327 I C 0.986 177.032 176.117 -0.118 0.000 1.153 327 I CA 0.476 61.718 61.300 -0.097 0.000 1.426 327 I CB 0.144 38.078 38.000 -0.110 0.000 1.381 327 I HN 0.747 nan 8.210 nan 0.000 0.571 328 S N 3.800 119.311 115.700 -0.315 0.000 2.911 328 S HA 0.443 4.899 4.470 -0.023 0.000 0.319 328 S C -0.534 173.714 174.600 -0.586 0.000 1.154 328 S CA -0.766 57.187 58.200 -0.411 0.000 0.857 328 S CB 1.571 64.644 63.200 -0.212 0.000 1.279 328 S HN 0.636 nan 8.310 nan 0.000 0.593 329 D N 0.048 120.212 120.400 -0.394 0.000 3.478 329 D HA -0.163 4.463 4.640 -0.023 0.000 0.219 329 D C -0.891 175.153 176.300 -0.426 0.000 1.143 329 D CA 0.428 54.262 54.000 -0.277 0.000 1.047 329 D CB -1.211 39.481 40.800 -0.180 0.000 0.820 329 D HN 0.515 nan 8.370 nan 0.000 0.393 330 F N 0.519 120.421 119.950 -0.080 0.000 2.730 330 F HA 0.336 4.848 4.527 -0.024 0.000 0.295 330 F C 2.155 177.882 175.800 -0.122 0.000 1.143 330 F CA 0.014 57.921 58.000 -0.156 0.000 1.367 330 F CB 0.579 39.534 39.000 -0.075 0.000 0.970 330 F HN 0.339 nan 8.300 nan 0.000 0.514 331 G N 0.353 109.154 108.800 0.002 0.000 2.402 331 G HA2 -0.139 3.807 3.960 -0.023 0.000 0.216 331 G HA3 -0.139 3.807 3.960 -0.023 0.000 0.216 331 G C 1.517 176.412 174.900 -0.009 0.000 1.162 331 G CA 0.508 45.617 45.100 0.014 0.000 0.777 331 G HN 0.381 nan 8.290 nan 0.000 0.539 332 L N 0.804 121.989 121.223 -0.064 0.000 2.509 332 L HA 0.308 4.634 4.340 -0.023 0.000 0.222 332 L C 1.841 178.690 176.870 -0.036 0.000 1.123 332 L CA -0.249 54.562 54.840 -0.049 0.000 0.856 332 L CB -0.302 41.720 42.059 -0.061 0.000 0.985 332 L HN 0.195 nan 8.230 nan 0.000 0.456 333 A N 1.282 124.068 122.820 -0.056 0.000 2.587 333 A HA 0.113 4.419 4.320 -0.023 0.000 0.235 333 A C 0.165 177.817 177.584 0.113 0.000 1.044 333 A CA 0.407 52.458 52.037 0.024 0.000 0.754 333 A CB 0.022 19.076 19.000 0.091 0.000 0.968 333 A HN 0.179 nan 8.150 nan 0.000 0.509 334 R N 1.194 121.789 120.500 0.158 0.000 2.494 334 R HA 0.544 4.869 4.340 -0.023 0.000 0.305 334 R C -0.160 176.252 176.300 0.187 0.000 0.959 334 R CA -0.215 55.971 56.100 0.145 0.000 0.864 334 R CB 1.707 32.053 30.300 0.076 0.000 1.159 334 R HN 0.849 nan 8.270 nan 0.000 0.446 335 A N 2.515 125.402 122.820 0.113 0.000 2.362 335 A HA 0.436 4.742 4.320 -0.023 0.000 0.276 335 A C 0.071 177.596 177.584 -0.098 0.000 1.153 335 A CA -0.109 51.835 52.037 -0.155 0.000 0.813 335 A CB 0.384 19.340 19.000 -0.073 0.000 1.081 335 A HN 0.701 nan 8.150 nan 0.000 0.507 348 I N 4.027 124.602 120.570 0.008 0.000 2.421 348 I HA 0.133 4.289 4.170 -0.023 0.000 0.291 348 I C 0.941 177.066 176.117 0.013 0.000 1.089 348 I CA -0.419 60.887 61.300 0.010 0.000 1.354 348 I CB 0.601 38.605 38.000 0.007 0.000 1.413 348 I HN 0.217 nan 8.210 nan 0.000 0.513 349 V N 3.508 123.432 119.914 0.016 0.000 3.096 349 V HA 1.109 5.215 4.120 -0.023 0.000 0.319 349 V C 0.291 176.401 176.094 0.027 0.000 1.103 349 V CA -0.042 62.268 62.300 0.018 0.000 1.016 349 V CB 1.381 33.212 31.823 0.013 0.000 1.090 349 V HN 0.974 nan 8.190 nan 0.000 0.449 350 G N 0.891 109.708 108.800 0.028 0.000 2.316 350 G HA2 0.274 4.220 3.960 -0.023 0.000 0.349 350 G HA3 0.274 4.220 3.960 -0.023 0.000 0.349 350 G C -0.578 174.354 174.900 0.052 0.000 1.274 350 G CA -0.268 44.858 45.100 0.043 0.000 1.018 350 G HN 1.304 nan 8.290 nan 0.000 0.486 351 T N 0.817 115.422 114.554 0.085 0.000 2.809 351 T HA 0.560 4.896 4.350 -0.023 0.000 0.284 351 T C 1.443 176.256 174.700 0.188 0.000 0.992 351 T CA 0.386 62.562 62.100 0.127 0.000 0.957 351 T CB 1.544 70.486 68.868 0.124 0.000 0.942 351 T HN 0.702 nan 8.240 nan 0.000 0.439 352 T N 2.870 117.501 114.554 0.128 0.000 2.653 352 T HA -0.192 4.144 4.350 -0.023 0.000 0.268 352 T C 2.281 177.039 174.700 0.096 0.000 1.035 352 T CA 1.797 63.952 62.100 0.092 0.000 1.154 352 T CB -0.277 68.621 68.868 0.051 0.000 0.862 352 T HN 0.742 nan 8.240 nan 0.000 0.441 353 A N -0.461 122.413 122.820 0.091 0.000 2.172 353 A HA 0.019 4.325 4.320 -0.023 0.000 0.216 353 A C 1.493 178.975 177.584 -0.171 0.000 1.154 353 A CA 0.987 52.986 52.037 -0.064 0.000 0.701 353 A CB -0.589 18.314 19.000 -0.162 0.000 0.789 353 A HN 0.704 nan 8.150 nan 0.000 0.465 354 Y N -1.888 118.460 120.300 0.080 0.000 2.445 354 Y HA 0.392 4.928 4.550 -0.023 0.000 0.247 354 Y C 0.761 176.786 175.900 0.208 0.000 1.129 354 Y CA -0.393 57.778 58.100 0.119 0.000 1.251 354 Y CB 0.183 38.690 38.460 0.078 0.000 1.176 354 Y HN 0.094 nan 8.280 nan 0.000 0.522 355 M N 1.094 120.857 119.600 0.271 0.000 2.185 355 M HA 0.404 4.870 4.480 -0.023 0.000 0.357 355 M C 0.391 176.681 176.300 -0.016 0.000 1.260 355 M CA -0.558 54.836 55.300 0.156 0.000 1.124 355 M CB 0.875 33.524 32.600 0.083 0.000 1.600 355 M HN 0.174 nan 8.290 nan 0.000 0.467 356 A N 6.009 128.727 122.820 -0.170 0.000 2.498 356 A HA 0.224 4.530 4.320 -0.023 0.000 0.239 356 A C -1.443 175.899 177.584 -0.402 0.000 1.068 356 A CA -1.151 50.475 52.037 -0.685 0.000 0.766 356 A CB -0.477 18.318 19.000 -0.341 0.000 1.003 356 A HN 0.667 nan 8.150 nan 0.000 0.497 357 P HA -0.267 nan 4.420 nan 0.000 0.216 357 P C 1.154 178.374 177.300 -0.132 0.000 1.154 357 P CA 1.897 64.867 63.100 -0.216 0.000 0.865 357 P CB 0.020 31.609 31.700 -0.185 0.000 0.789 358 E N 0.593 120.718 120.200 -0.126 0.000 2.150 358 E HA -0.113 4.223 4.350 -0.023 0.000 0.193 358 E C 1.942 178.512 176.600 -0.051 0.000 0.985 358 E CA 1.461 57.819 56.400 -0.070 0.000 0.814 358 E CB -1.168 28.500 29.700 -0.053 0.000 0.752 358 E HN 0.181 nan 8.360 nan 0.000 0.466 359 A N 1.571 124.357 122.820 -0.057 0.000 1.968 359 A HA 0.026 4.332 4.320 -0.023 0.000 0.217 359 A C 2.418 179.991 177.584 -0.019 0.000 1.169 359 A CA 0.849 52.871 52.037 -0.024 0.000 0.638 359 A CB -0.644 18.353 19.000 -0.005 0.000 0.812 359 A HN 0.240 nan 8.150 nan 0.000 0.446 360 L N -1.106 120.096 121.223 -0.035 0.000 2.275 360 L HA -0.072 4.254 4.340 -0.023 0.000 0.215 360 L C 2.515 179.372 176.870 -0.021 0.000 1.119 360 L CA 0.865 55.690 54.840 -0.024 0.000 0.790 360 L CB -0.198 41.840 42.059 -0.035 0.000 0.919 360 L HN 0.308 nan 8.230 nan 0.000 0.443 361 R N -0.643 119.840 120.500 -0.027 0.000 2.300 361 R HA 0.143 4.469 4.340 -0.023 0.000 0.199 361 R C 1.178 177.469 176.300 -0.014 0.000 0.920 361 R CA 0.634 56.722 56.100 -0.021 0.000 1.046 361 R CB 0.402 30.687 30.300 -0.025 0.000 0.984 361 R HN 0.392 nan 8.270 nan 0.000 0.493 362 G N 1.173 109.966 108.800 -0.012 0.000 2.175 362 G HA2 -0.238 3.707 3.960 -0.023 0.000 0.182 362 G HA3 -0.238 3.707 3.960 -0.023 0.000 0.182 362 G C -0.154 174.742 174.900 -0.006 0.000 1.003 362 G CA -0.319 44.777 45.100 -0.006 0.000 0.666 362 G HN 0.356 nan 8.290 nan 0.000 0.506 363 E N -0.049 120.145 120.200 -0.010 0.000 2.349 363 E HA 0.601 4.937 4.350 -0.023 0.000 0.262 363 E C 0.020 176.618 176.600 -0.004 0.000 1.088 363 E CA -0.669 55.726 56.400 -0.009 0.000 0.899 363 E CB 0.464 30.155 29.700 -0.015 0.000 1.044 363 E HN 0.253 nan 8.360 nan 0.000 0.420 364 I N 3.377 123.945 120.570 -0.004 0.000 2.502 364 I HA 0.186 4.342 4.170 -0.023 0.000 0.276 364 I C -0.367 175.744 176.117 -0.010 0.000 1.057 364 I CA -0.258 61.042 61.300 0.001 0.000 1.163 364 I CB 1.554 39.558 38.000 0.005 0.000 1.288 364 I HN 0.347 nan 8.210 nan 0.000 0.479 365 T N 5.543 120.091 114.554 -0.010 0.000 2.933 365 T HA 0.424 4.760 4.350 -0.023 0.000 0.305 365 T C -2.074 172.598 174.700 -0.045 0.000 1.092 365 T CA -1.804 60.274 62.100 -0.037 0.000 1.008 365 T CB 2.152 70.998 68.868 -0.036 0.000 1.102 365 T HN 0.180 nan 8.240 nan 0.000 0.469 366 P HA -0.087 nan 4.420 nan 0.000 0.218 366 P C 0.898 178.152 177.300 -0.076 0.000 1.146 366 P CA 1.118 64.055 63.100 -0.272 0.000 0.813 366 P CB 0.111 31.382 31.700 -0.716 0.000 0.778 367 K N -0.437 119.940 120.400 -0.038 0.000 2.360 367 K HA -0.008 4.297 4.320 -0.023 0.000 0.201 367 K C 2.167 178.830 176.600 0.105 0.000 1.046 367 K CA 0.937 57.248 56.287 0.039 0.000 0.945 367 K CB -0.307 32.203 32.500 0.017 0.000 0.750 367 K HN 0.104 nan 8.250 nan 0.000 0.464 368 S N 1.236 116.991 115.700 0.092 0.000 2.414 368 S HA -0.075 4.381 4.470 -0.023 0.000 0.227 368 S C 1.173 175.894 174.600 0.202 0.000 1.022 368 S CA 0.939 59.217 58.200 0.129 0.000 0.958 368 S CB -0.041 63.205 63.200 0.077 0.000 0.797 368 S HN 0.259 nan 8.310 nan 0.000 0.493 369 D N 1.708 122.232 120.400 0.206 0.000 2.178 369 D HA -0.033 4.593 4.640 -0.023 0.000 0.201 369 D C 1.803 178.244 176.300 0.235 0.000 0.980 369 D CA 0.651 54.789 54.000 0.231 0.000 0.842 369 D CB -0.180 40.801 40.800 0.301 0.000 0.948 369 D HN 0.279 nan 8.370 nan 0.000 0.472 370 I N 0.090 120.805 120.570 0.242 0.000 2.179 370 I HA -0.267 3.889 4.170 -0.023 0.000 0.242 370 I C 2.269 178.533 176.117 0.246 0.000 1.088 370 I CA 0.949 62.389 61.300 0.234 0.000 1.357 370 I CB -1.212 36.901 38.000 0.188 0.000 1.051 370 I HN 0.056 nan 8.210 nan 0.000 0.409 371 Y N 2.154 122.533 120.300 0.132 0.000 2.081 371 Y HA -0.305 4.231 4.550 -0.024 0.000 0.280 371 Y C 3.001 178.976 175.900 0.125 0.000 1.163 371 Y CA 2.329 60.491 58.100 0.104 0.000 1.135 371 Y CB -0.284 38.225 38.460 0.082 0.000 0.970 371 Y HN 0.078 nan 8.280 nan 0.000 0.498 372 S N 0.057 115.951 115.700 0.323 0.000 2.365 372 S HA -0.273 4.183 4.470 -0.023 0.000 0.225 372 S C 1.840 176.585 174.600 0.241 0.000 1.039 372 S CA 1.610 59.992 58.200 0.304 0.000 1.033 372 S CB -0.982 62.386 63.200 0.280 0.000 0.887 372 S HN 0.597 nan 8.310 nan 0.000 0.447 373 F N 2.166 122.146 119.950 0.049 0.000 2.216 373 F HA -0.062 4.450 4.527 -0.024 0.000 0.300 373 F C 2.270 178.051 175.800 -0.032 0.000 1.085 373 F CA 1.070 59.070 58.000 0.001 0.000 1.326 373 F CB -0.529 38.460 39.000 -0.018 0.000 1.027 373 F HN 0.281 nan 8.300 nan 0.000 0.497 374 G N -0.446 108.295 108.800 -0.098 0.000 2.422 374 G HA2 -0.185 3.761 3.960 -0.023 0.000 0.218 374 G HA3 -0.185 3.761 3.960 -0.023 0.000 0.218 374 G C 1.600 176.325 174.900 -0.293 0.000 1.140 374 G CA 1.033 45.979 45.100 -0.257 0.000 0.775 374 G HN 0.324 nan 8.290 nan 0.000 0.545 375 V N 0.652 120.428 119.914 -0.230 0.000 2.307 375 V HA -0.152 3.954 4.120 -0.023 0.000 0.245 375 V C 2.984 179.001 176.094 -0.128 0.000 1.045 375 V CA 1.329 63.508 62.300 -0.202 0.000 1.024 375 V CB -0.492 31.201 31.823 -0.217 0.000 0.651 375 V HN 0.234 nan 8.190 nan 0.000 0.449 376 V N 0.200 120.079 119.914 -0.058 0.000 2.324 376 V HA -0.299 3.807 4.120 -0.023 0.000 0.250 376 V C 2.368 178.321 176.094 -0.236 0.000 1.060 376 V CA 2.117 64.359 62.300 -0.097 0.000 1.042 376 V CB -0.679 31.070 31.823 -0.123 0.000 0.650 376 V HN 0.461 nan 8.190 nan 0.000 0.450 377 L N -0.884 120.093 121.223 -0.410 0.000 2.131 377 L HA -0.187 4.138 4.340 -0.023 0.000 0.210 377 L C 2.396 179.184 176.870 -0.137 0.000 1.092 377 L CA 1.357 56.006 54.840 -0.319 0.000 0.759 377 L CB -0.541 41.288 42.059 -0.383 0.000 0.903 377 L HN 0.328 nan 8.230 nan 0.000 0.435 378 L N -0.522 120.617 121.223 -0.140 0.000 2.056 378 L HA -0.176 4.150 4.340 -0.023 0.000 0.207 378 L C 2.520 179.365 176.870 -0.041 0.000 1.078 378 L CA 1.269 56.063 54.840 -0.076 0.000 0.749 378 L CB -0.511 41.472 42.059 -0.128 0.000 0.901 378 L HN 0.324 nan 8.230 nan 0.000 0.433 379 E N 0.371 120.539 120.200 -0.052 0.000 2.110 379 E HA -0.213 4.123 4.350 -0.023 0.000 0.193 379 E C 2.252 178.863 176.600 0.019 0.000 0.988 379 E CA 1.126 57.519 56.400 -0.011 0.000 0.804 379 E CB -0.073 29.633 29.700 0.009 0.000 0.745 379 E HN 0.505 nan 8.360 nan 0.000 0.458 380 I N 0.919 121.493 120.570 0.006 0.000 2.163 380 I HA -0.273 3.883 4.170 -0.023 0.000 0.240 380 I C 2.382 178.593 176.117 0.157 0.000 1.081 380 I CA 1.094 62.419 61.300 0.042 0.000 1.353 380 I CB -0.223 37.758 38.000 -0.032 0.000 1.054 380 I HN 0.079 nan 8.210 nan 0.000 0.407 381 I N 0.554 121.237 120.570 0.188 0.000 2.179 381 I HA -0.295 3.861 4.170 -0.023 0.000 0.242 381 I C 2.657 178.861 176.117 0.145 0.000 1.088 381 I CA 2.164 63.610 61.300 0.243 0.000 1.357 381 I CB -0.579 37.535 38.000 0.190 0.000 1.051 381 I HN 0.396 nan 8.210 nan 0.000 0.409 382 T N -2.406 112.208 114.554 0.100 0.000 3.051 382 T HA 0.207 4.543 4.350 -0.023 0.000 0.255 382 T C 1.691 176.439 174.700 0.079 0.000 1.085 382 T CA 0.489 62.643 62.100 0.090 0.000 1.109 382 T CB 0.157 69.067 68.868 0.069 0.000 0.921 382 T HN 0.513 nan 8.240 nan 0.000 0.488 383 G N 1.576 110.418 108.800 0.070 0.000 2.187 383 G HA2 -0.222 3.724 3.960 -0.023 0.000 0.261 383 G HA3 -0.222 3.724 3.960 -0.023 0.000 0.261 383 G C -0.090 174.838 174.900 0.046 0.000 1.000 383 G CA 0.554 45.688 45.100 0.058 0.000 0.718 383 G HN 0.665 nan 8.290 nan 0.000 0.519 384 L N 1.196 122.442 121.223 0.038 0.000 2.322 384 L HA 0.501 4.827 4.340 -0.023 0.000 0.279 384 L C -1.453 175.421 176.870 0.007 0.000 1.036 384 L CA -2.468 52.388 54.840 0.027 0.000 0.807 384 L CB 1.457 43.533 42.059 0.029 0.000 1.226 384 L HN -0.085 nan 8.230 nan 0.000 0.433 385 P HA 0.028 nan 4.420 nan 0.000 0.272 385 P C 0.039 177.307 177.300 -0.052 0.000 1.223 385 P CA -0.279 62.823 63.100 0.003 0.000 0.784 385 P CB 1.060 32.769 31.700 0.014 0.000 0.923 386 A N 2.180 124.940 122.820 -0.101 0.000 2.067 386 A HA 0.047 4.353 4.320 -0.023 0.000 0.219 386 A C 0.958 178.431 177.584 -0.185 0.000 1.158 386 A CA 1.168 53.050 52.037 -0.258 0.000 0.661 386 A CB -0.304 18.291 19.000 -0.675 0.000 0.801 386 A HN 0.444 nan 8.150 nan 0.000 0.452 387 V N 0.219 120.072 119.914 -0.102 0.000 2.686 387 V HA 0.562 4.668 4.120 -0.023 0.000 0.306 387 V C -2.320 173.745 176.094 -0.049 0.000 1.065 387 V CA -0.789 61.468 62.300 -0.071 0.000 0.894 387 V CB 2.052 33.842 31.823 -0.055 0.000 1.004 387 V HN 0.275 nan 8.190 nan 0.000 0.424 388 D N 3.585 123.955 120.400 -0.049 0.000 2.575 388 D HA 0.301 4.927 4.640 -0.023 0.000 0.250 388 D C 0.835 177.086 176.300 -0.083 0.000 1.279 388 D CA -0.062 53.906 54.000 -0.053 0.000 0.925 388 D CB 2.183 42.977 40.800 -0.009 0.000 1.261 388 D HN 0.790 nan 8.370 nan 0.000 0.567 389 E N 2.075 122.165 120.200 -0.182 0.000 2.208 389 E HA -0.160 4.176 4.350 -0.023 0.000 0.193 389 E C 0.238 176.727 176.600 -0.186 0.000 0.988 389 E CA 0.860 57.130 56.400 -0.217 0.000 0.828 389 E CB -0.072 29.457 29.700 -0.284 0.000 0.763 389 E HN 0.391 nan 8.360 nan 0.000 0.478 390 H N 0.857 119.932 119.070 0.009 0.000 2.660 390 H HA 0.359 4.901 4.556 -0.024 0.000 0.310 390 H C -0.201 175.134 175.328 0.011 0.000 1.080 390 H CA 0.072 56.126 56.048 0.009 0.000 1.145 390 H CB -0.334 29.434 29.762 0.009 0.000 1.432 390 H HN 0.127 nan 8.280 nan 0.000 0.542 391 R N 0.510 121.056 120.500 0.077 0.000 2.808 391 R HA 0.361 4.687 4.340 -0.023 0.000 0.272 391 R C -1.325 174.999 176.300 0.041 0.000 0.995 391 R CA -0.695 55.440 56.100 0.058 0.000 0.917 391 R CB 2.173 32.500 30.300 0.044 0.000 1.217 391 R HN 0.065 nan 8.270 nan 0.000 0.471 392 E N 2.558 122.785 120.200 0.045 0.000 2.241 392 E HA 0.393 4.729 4.350 -0.023 0.000 0.263 392 E C -2.368 174.265 176.600 0.055 0.000 0.882 392 E CA -1.892 54.532 56.400 0.040 0.000 0.769 392 E CB 1.578 31.300 29.700 0.037 0.000 1.185 392 E HN 0.375 nan 8.360 nan 0.000 0.415 393 P HA 0.084 nan 4.420 nan 0.000 0.272 393 P C 0.093 177.395 177.300 0.002 0.000 1.223 393 P CA -0.119 62.991 63.100 0.016 0.000 0.784 393 P CB 1.068 32.770 31.700 0.003 0.000 0.923 394 Q N 0.063 119.859 119.800 -0.008 0.000 2.124 394 Q HA -0.027 4.299 4.340 -0.023 0.000 0.202 394 Q C 0.383 176.359 176.000 -0.041 0.000 0.977 394 Q CA 0.964 56.754 55.803 -0.023 0.000 0.850 394 Q CB -0.081 28.641 28.738 -0.027 0.000 0.901 394 Q HN 0.454 nan 8.270 nan 0.000 0.429 395 L N 1.215 122.410 121.223 -0.046 0.000 2.282 395 L HA 0.073 4.399 4.340 -0.023 0.000 0.288 395 L C 0.817 177.631 176.870 -0.093 0.000 1.033 395 L CA -0.489 54.307 54.840 -0.073 0.000 0.807 395 L CB 1.131 43.156 42.059 -0.057 0.000 1.209 395 L HN 0.138 nan 8.230 nan 0.000 0.423 396 L N 4.368 125.512 121.223 -0.132 0.000 2.127 396 L HA -0.192 4.134 4.340 -0.023 0.000 0.211 396 L C 2.082 178.850 176.870 -0.171 0.000 1.089 396 L CA 1.867 56.610 54.840 -0.161 0.000 0.757 396 L CB -0.359 41.593 42.059 -0.178 0.000 0.899 396 L HN 0.735 nan 8.230 nan 0.000 0.434 397 L N -3.066 118.066 121.223 -0.153 0.000 2.187 397 L HA -0.122 4.204 4.340 -0.023 0.000 0.213 397 L C 1.737 178.553 176.870 -0.090 0.000 1.100 397 L CA 1.710 56.471 54.840 -0.131 0.000 0.765 397 L CB -1.575 40.432 42.059 -0.086 0.000 0.904 397 L HN 0.093 nan 8.230 nan 0.000 0.437 398 D N 0.193 120.549 120.400 -0.074 0.000 2.378 398 D HA -0.068 4.557 4.640 -0.023 0.000 0.222 398 D C 2.113 178.374 176.300 -0.066 0.000 0.980 398 D CA 0.897 54.868 54.000 -0.050 0.000 0.907 398 D CB -0.005 40.777 40.800 -0.031 0.000 0.899 398 D HN 0.430 nan 8.370 nan 0.000 0.527 399 I N 0.866 121.355 120.570 -0.134 0.000 2.394 399 I HA -0.175 3.981 4.170 -0.023 0.000 0.251 399 I C 2.295 178.360 176.117 -0.086 0.000 1.136 399 I CA 0.897 62.063 61.300 -0.222 0.000 1.425 399 I CB -0.012 37.674 38.000 -0.522 0.000 1.079 399 I HN -0.145 nan 8.210 nan 0.000 0.425 400 K N 0.328 120.711 120.400 -0.028 0.000 2.103 400 K HA -0.262 4.044 4.320 -0.023 0.000 0.207 400 K C 1.935 178.563 176.600 0.047 0.000 1.048 400 K CA 1.620 57.941 56.287 0.057 0.000 0.930 400 K CB 0.082 32.565 32.500 -0.029 0.000 0.716 400 K HN 0.199 nan 8.250 nan 0.000 0.444 401 E N 0.773 120.979 120.200 0.011 0.000 2.047 401 E HA -0.144 4.192 4.350 -0.023 0.000 0.191 401 E C 1.754 178.371 176.600 0.028 0.000 0.987 401 E CA 1.409 57.818 56.400 0.015 0.000 0.799 401 E CB 0.027 29.731 29.700 0.006 0.000 0.752 401 E HN 0.339 nan 8.360 nan 0.000 0.449 402 E N -0.033 120.189 120.200 0.036 0.000 2.085 402 E HA -0.203 4.132 4.350 -0.023 0.000 0.194 402 E C 2.111 178.746 176.600 0.058 0.000 0.994 402 E CA 1.165 57.602 56.400 0.061 0.000 0.801 402 E CB -0.216 29.556 29.700 0.120 0.000 0.743 402 E HN 0.287 nan 8.360 nan 0.000 0.453 403 I N 0.862 121.465 120.570 0.054 0.000 2.202 403 I HA -0.225 3.931 4.170 -0.023 0.000 0.242 403 I C 2.327 178.460 176.117 0.026 0.000 1.091 403 I CA 1.144 62.456 61.300 0.020 0.000 1.368 403 I CB -0.124 37.841 38.000 -0.058 0.000 1.058 403 I HN 0.017 nan 8.210 nan 0.000 0.410 404 E N 0.778 121.009 120.200 0.051 0.000 2.077 404 E HA -0.230 4.106 4.350 -0.023 0.000 0.193 404 E C 1.160 177.774 176.600 0.023 0.000 0.989 404 E CA 1.305 57.730 56.400 0.041 0.000 0.800 404 E CB 0.005 29.727 29.700 0.037 0.000 0.746 404 E HN 0.364 nan 8.360 nan 0.000 0.452 405 D N 0.850 121.262 120.400 0.021 0.000 2.379 405 D HA -0.114 4.512 4.640 -0.023 0.000 0.243 405 D C -0.004 176.302 176.300 0.010 0.000 1.088 405 D CA 0.595 54.604 54.000 0.014 0.000 0.925 405 D CB -0.495 40.314 40.800 0.015 0.000 0.888 405 D HN 0.361 nan 8.370 nan 0.000 0.529 406 E N 0.088 120.293 120.200 0.009 0.000 2.499 406 E HA -0.376 3.960 4.350 -0.023 0.000 0.247 406 E C 0.336 176.935 176.600 -0.003 0.000 1.257 406 E CA 1.007 57.407 56.400 -0.001 0.000 0.717 406 E CB -1.900 27.797 29.700 -0.005 0.000 1.264 406 E HN 0.686 nan 8.360 nan 0.000 0.407 407 E N 0.744 120.948 120.200 0.005 0.000 2.435 407 E HA 0.115 4.451 4.350 -0.023 0.000 0.195 407 E C 0.520 177.119 176.600 -0.002 0.000 1.029 407 E CA 0.261 56.663 56.400 0.003 0.000 0.865 407 E CB 0.218 29.924 29.700 0.011 0.000 0.833 407 E HN 0.332 nan 8.360 nan 0.000 0.510 408 K N 0.470 120.874 120.400 0.007 0.000 2.522 408 K HA 0.296 4.602 4.320 -0.023 0.000 0.275 408 K C -0.872 175.719 176.600 -0.015 0.000 1.006 408 K CA -0.588 55.694 56.287 -0.008 0.000 0.890 408 K CB 2.200 34.721 32.500 0.037 0.000 1.475 408 K HN 0.025 nan 8.250 nan 0.000 0.441 409 T N -1.700 112.826 114.554 -0.047 0.000 2.938 409 T HA 0.317 4.653 4.350 -0.023 0.000 0.285 409 T C 0.923 175.586 174.700 -0.062 0.000 1.028 409 T CA -0.749 61.306 62.100 -0.076 0.000 1.005 409 T CB 1.092 69.905 68.868 -0.092 0.000 1.157 409 T HN 0.474 nan 8.240 nan 0.000 0.550 410 I N 0.429 120.895 120.570 -0.173 0.000 2.546 410 I HA 0.047 4.203 4.170 -0.023 0.000 0.255 410 I C 2.350 178.414 176.117 -0.088 0.000 1.163 410 I CA 1.095 62.280 61.300 -0.193 0.000 1.457 410 I CB -0.766 36.943 38.000 -0.486 0.000 1.092 410 I HN 0.929 nan 8.210 nan 0.000 0.434 411 E N 0.404 120.535 120.200 -0.115 0.000 2.118 411 E HA -0.254 4.082 4.350 -0.023 0.000 0.195 411 E C 1.603 178.136 176.600 -0.110 0.000 0.992 411 E CA 1.703 58.037 56.400 -0.110 0.000 0.804 411 E CB -0.149 29.486 29.700 -0.108 0.000 0.741 411 E HN 0.528 nan 8.360 nan 0.000 0.458 412 D N -0.957 119.357 120.400 -0.144 0.000 2.310 412 D HA -0.135 4.491 4.640 -0.023 0.000 0.212 412 D C 0.801 176.909 176.300 -0.319 0.000 0.965 412 D CA 0.814 54.667 54.000 -0.246 0.000 0.879 412 D CB 0.152 40.748 40.800 -0.341 0.000 0.921 412 D HN 0.373 nan 8.370 nan 0.000 0.510 413 Y N 0.412 120.661 120.300 -0.085 0.000 2.498 413 Y HA 0.244 4.780 4.550 -0.024 0.000 0.259 413 Y C 1.057 176.924 175.900 -0.055 0.000 1.086 413 Y CA -0.514 57.547 58.100 -0.064 0.000 1.287 413 Y CB 0.449 38.869 38.460 -0.067 0.000 1.146 413 Y HN -0.198 nan 8.280 nan 0.000 0.523 414 I N 1.666 122.269 120.570 0.055 0.000 2.821 414 I HA -0.151 4.005 4.170 -0.023 0.000 0.294 414 I C 0.519 176.643 176.117 0.013 0.000 1.210 414 I CA 0.284 61.584 61.300 -0.001 0.000 1.430 414 I CB 0.102 38.044 38.000 -0.096 0.000 1.356 414 I HN 0.074 nan 8.210 nan 0.000 0.563 415 D N 6.739 127.163 120.400 0.041 0.000 2.581 415 D HA -0.099 4.527 4.640 -0.023 0.000 0.238 415 D C 0.929 177.240 176.300 0.018 0.000 1.145 415 D CA 0.633 54.660 54.000 0.045 0.000 0.866 415 D CB 0.680 41.525 40.800 0.075 0.000 1.151 415 D HN 0.428 nan 8.370 nan 0.000 0.500 416 K N 2.334 122.739 120.400 0.009 0.000 2.439 416 K HA -0.044 4.262 4.320 -0.023 0.000 0.197 416 K C 0.846 177.450 176.600 0.006 0.000 1.041 416 K CA 0.605 56.890 56.287 -0.004 0.000 0.970 416 K CB 0.272 32.766 32.500 -0.011 0.000 0.773 416 K HN 0.323 nan 8.250 nan 0.000 0.479 417 K N 0.733 121.145 120.400 0.021 0.000 2.862 417 K HA 0.188 4.494 4.320 -0.023 0.000 0.229 417 K C -0.169 176.452 176.600 0.035 0.000 1.107 417 K CA 0.181 56.483 56.287 0.024 0.000 1.222 417 K CB 0.094 32.611 32.500 0.028 0.000 1.067 417 K HN 0.060 nan 8.250 nan 0.000 0.464 418 M N 0.996 120.617 119.600 0.034 0.000 2.572 418 M HA 0.178 4.644 4.480 -0.023 0.000 0.299 418 M C 0.031 176.346 176.300 0.025 0.000 1.205 418 M CA -0.681 54.649 55.300 0.050 0.000 0.876 418 M CB 1.900 34.554 32.600 0.090 0.000 1.728 418 M HN 0.054 nan 8.290 nan 0.000 0.458 419 N N 0.079 118.799 118.700 0.032 0.000 2.184 419 N HA 0.022 4.748 4.740 -0.023 0.000 0.234 419 N C -0.520 175.001 175.510 0.019 0.000 1.282 419 N CA -0.152 52.906 53.050 0.013 0.000 0.877 419 N CB 0.348 38.839 38.487 0.006 0.000 1.184 419 N HN 0.704 nan 8.380 nan 0.000 0.510 420 D N -0.571 119.861 120.400 0.053 0.000 2.563 420 D HA 0.212 4.838 4.640 -0.023 0.000 0.237 420 D C -0.470 175.884 176.300 0.089 0.000 1.282 420 D CA -0.449 53.600 54.000 0.082 0.000 0.816 420 D CB 0.061 40.935 40.800 0.124 0.000 1.066 420 D HN 0.206 nan 8.370 nan 0.000 0.501 421 A N 2.130 124.922 122.820 -0.047 0.000 2.621 421 A HA 0.288 4.594 4.320 -0.023 0.000 0.329 421 A C 0.273 177.631 177.584 -0.376 0.000 1.458 421 A CA -0.721 51.092 52.037 -0.374 0.000 1.052 421 A CB -0.076 18.634 19.000 -0.483 0.000 1.142 421 A HN 0.285 nan 8.150 nan 0.000 0.523 422 D N 2.259 122.496 120.400 -0.272 0.000 2.414 422 D HA 0.027 4.653 4.640 -0.023 0.000 0.242 422 D C 0.758 176.918 176.300 -0.234 0.000 1.129 422 D CA 0.048 53.945 54.000 -0.172 0.000 0.885 422 D CB 1.007 41.776 40.800 -0.051 0.000 1.198 422 D HN 0.211 nan 8.370 nan 0.000 0.437 423 S N 1.840 117.443 115.700 -0.163 0.000 2.380 423 S HA -0.199 4.257 4.470 -0.023 0.000 0.229 423 S C 1.883 176.420 174.600 -0.104 0.000 1.043 423 S CA 2.005 60.120 58.200 -0.143 0.000 1.038 423 S CB -0.283 62.861 63.200 -0.094 0.000 0.872 423 S HN 0.682 nan 8.310 nan 0.000 0.456 424 T N 0.751 115.271 114.554 -0.055 0.000 2.674 424 T HA -0.078 4.258 4.350 -0.023 0.000 0.265 424 T C 2.114 176.831 174.700 0.028 0.000 1.039 424 T CA 1.503 63.600 62.100 -0.005 0.000 1.150 424 T CB -0.522 68.357 68.868 0.019 0.000 0.864 424 T HN 0.366 nan 8.240 nan 0.000 0.427 425 S N 0.241 115.971 115.700 0.049 0.000 2.382 425 S HA -0.090 4.366 4.470 -0.023 0.000 0.228 425 S C 2.144 176.882 174.600 0.229 0.000 1.027 425 S CA 0.834 59.154 58.200 0.202 0.000 0.991 425 S CB -0.431 63.009 63.200 0.399 0.000 0.823 425 S HN 0.301 nan 8.310 nan 0.000 0.469 426 V N 1.426 121.269 119.914 -0.119 0.000 2.453 426 V HA -0.091 4.015 4.120 -0.023 0.000 0.247 426 V C 2.260 178.367 176.094 0.021 0.000 1.048 426 V CA 1.682 63.836 62.300 -0.243 0.000 1.049 426 V CB -0.659 30.796 31.823 -0.613 0.000 0.672 426 V HN 0.487 nan 8.190 nan 0.000 0.457 427 E N 0.435 120.640 120.200 0.008 0.000 2.150 427 E HA -0.120 4.216 4.350 -0.023 0.000 0.193 427 E C 2.330 179.017 176.600 0.144 0.000 0.985 427 E CA 1.122 57.565 56.400 0.072 0.000 0.814 427 E CB -0.287 29.424 29.700 0.018 0.000 0.752 427 E HN 0.600 nan 8.360 nan 0.000 0.466 428 A N 1.219 124.117 122.820 0.130 0.000 1.902 428 A HA -0.184 4.122 4.320 -0.023 0.000 0.217 428 A C 2.109 179.784 177.584 0.150 0.000 1.181 428 A CA 1.271 53.388 52.037 0.133 0.000 0.623 428 A CB -0.401 18.675 19.000 0.128 0.000 0.818 428 A HN 0.219 nan 8.150 nan 0.000 0.443 429 M N -2.221 117.506 119.600 0.212 0.000 2.200 429 M HA -0.095 4.371 4.480 -0.023 0.000 0.265 429 M C 2.086 178.468 176.300 0.137 0.000 1.066 429 M CA 1.704 57.119 55.300 0.191 0.000 1.127 429 M CB -0.226 32.563 32.600 0.315 0.000 1.379 429 M HN 0.567 nan 8.290 nan 0.000 0.420 430 Y N 0.251 120.589 120.300 0.064 0.000 2.181 430 Y HA -0.287 4.249 4.550 -0.024 0.000 0.288 430 Y C 2.750 178.654 175.900 0.008 0.000 1.146 430 Y CA 2.178 60.288 58.100 0.016 0.000 1.164 430 Y CB -0.643 37.818 38.460 0.002 0.000 0.982 430 Y HN 0.398 nan 8.280 nan 0.000 0.515 431 S N -0.557 115.188 115.700 0.075 0.000 2.368 431 S HA -0.242 4.214 4.470 -0.023 0.000 0.226 431 S C 2.036 176.590 174.600 -0.078 0.000 1.044 431 S CA 2.408 60.610 58.200 0.003 0.000 1.062 431 S CB -1.123 62.120 63.200 0.071 0.000 0.931 431 S HN 0.316 nan 8.310 nan 0.000 0.440 432 V N 2.714 122.608 119.914 -0.033 0.000 2.282 432 V HA -0.193 3.913 4.120 -0.023 0.000 0.249 432 V C 3.061 179.093 176.094 -0.102 0.000 1.057 432 V CA 2.020 64.303 62.300 -0.027 0.000 1.032 432 V CB -1.796 30.039 31.823 0.021 0.000 0.645 432 V HN 0.699 nan 8.190 nan 0.000 0.447 433 A N -0.569 122.129 122.820 -0.202 0.000 1.883 433 A HA -0.267 4.039 4.320 -0.023 0.000 0.217 433 A C 2.551 179.928 177.584 -0.345 0.000 1.186 433 A CA 2.401 54.263 52.037 -0.292 0.000 0.624 433 A CB -0.992 17.801 19.000 -0.346 0.000 0.822 433 A HN 0.471 nan 8.150 nan 0.000 0.444 434 S N -0.651 114.752 115.700 -0.495 0.000 2.359 434 S HA -0.299 4.157 4.470 -0.023 0.000 0.222 434 S C 2.202 176.702 174.600 -0.166 0.000 1.038 434 S CA 2.023 59.978 58.200 -0.409 0.000 1.051 434 S CB -0.461 62.480 63.200 -0.433 0.000 0.944 434 S HN 0.690 nan 8.310 nan 0.000 0.433 435 Q N -0.417 119.346 119.800 -0.061 0.000 2.077 435 Q HA -0.185 4.141 4.340 -0.023 0.000 0.206 435 Q C 2.570 178.627 176.000 0.096 0.000 0.989 435 Q CA 1.893 57.751 55.803 0.091 0.000 0.853 435 Q CB -0.602 28.175 28.738 0.064 0.000 0.907 435 Q HN 0.631 nan 8.270 nan 0.000 0.418 436 C N 0.415 119.720 119.300 0.008 0.000 2.411 436 C HA -0.098 4.348 4.460 -0.023 0.000 0.279 436 C C 2.085 177.057 174.990 -0.030 0.000 1.288 436 C CA 0.508 59.537 59.018 0.018 0.000 1.764 436 C CB -0.801 26.936 27.740 -0.006 0.000 1.974 436 C HN 0.427 nan 8.230 nan 0.000 0.498 437 L N -0.285 120.845 121.223 -0.154 0.000 2.645 437 L HA 0.115 4.441 4.340 -0.023 0.000 0.234 437 L C 0.811 177.716 176.870 0.058 0.000 1.165 437 L CA -0.059 54.623 54.840 -0.263 0.000 0.944 437 L CB -0.884 40.941 42.059 -0.390 0.000 1.149 437 L HN 0.467 nan 8.230 nan 0.000 0.446 438 H N 1.643 120.756 119.070 0.072 0.000 3.145 438 H HA -0.055 4.487 4.556 -0.024 0.000 0.288 438 H C 0.760 176.194 175.328 0.178 0.000 0.969 438 H CA 0.309 56.416 56.048 0.099 0.000 1.444 438 H CB 0.839 30.639 29.762 0.064 0.000 1.500 438 H HN 0.305 nan 8.280 nan 0.000 0.552 439 E N 2.639 122.949 120.200 0.183 0.000 2.267 439 E HA -0.109 4.227 4.350 -0.023 0.000 0.197 439 E C 0.127 176.790 176.600 0.107 0.000 0.998 439 E CA 1.011 57.496 56.400 0.141 0.000 0.830 439 E CB 0.236 29.976 29.700 0.066 0.000 0.751 439 E HN 0.277 nan 8.360 nan 0.000 0.491 440 K N 1.134 121.641 120.400 0.178 0.000 2.263 440 K HA 0.117 4.423 4.320 -0.023 0.000 0.272 440 K C 0.653 177.310 176.600 0.095 0.000 1.033 440 K CA -0.209 56.145 56.287 0.113 0.000 0.884 440 K CB 1.309 33.872 32.500 0.105 0.000 1.107 440 K HN 0.080 nan 8.250 nan 0.000 0.460 441 K N 1.362 121.791 120.400 0.049 0.000 2.113 441 K HA -0.175 4.131 4.320 -0.023 0.000 0.208 441 K C 0.914 177.524 176.600 0.017 0.000 1.047 441 K CA 1.330 57.642 56.287 0.042 0.000 0.928 441 K CB 0.016 32.524 32.500 0.014 0.000 0.716 441 K HN 0.235 nan 8.250 nan 0.000 0.446 442 N N 0.753 119.451 118.700 -0.005 0.000 2.309 442 N HA -0.070 4.656 4.740 -0.023 0.000 0.182 442 N C 1.216 176.687 175.510 -0.065 0.000 1.018 442 N CA 0.906 53.939 53.050 -0.028 0.000 0.876 442 N CB 0.064 38.535 38.487 -0.025 0.000 0.972 442 N HN 0.276 nan 8.380 nan 0.000 0.434 443 K N 0.780 121.117 120.400 -0.105 0.000 2.400 443 K HA 0.093 4.399 4.320 -0.023 0.000 0.194 443 K C 0.438 176.855 176.600 -0.305 0.000 1.033 443 K CA 0.023 56.135 56.287 -0.291 0.000 1.021 443 K CB 0.336 32.516 32.500 -0.533 0.000 0.808 443 K HN 0.199 nan 8.250 nan 0.000 0.505 444 R N 2.011 122.458 120.500 -0.087 0.000 2.643 444 R HA 0.070 4.396 4.340 -0.023 0.000 0.270 444 R C -2.109 174.184 176.300 -0.011 0.000 1.061 444 R CA -1.212 54.893 56.100 0.007 0.000 1.107 444 R CB -0.130 30.227 30.300 0.095 0.000 0.999 444 R HN 0.015 nan 8.270 nan 0.000 0.460 445 P HA -0.011 nan 4.420 nan 0.000 0.272 445 P C -1.043 176.276 177.300 0.032 0.000 1.230 445 P CA -0.328 62.782 63.100 0.016 0.000 0.788 445 P CB 0.537 32.255 31.700 0.031 0.000 0.949 446 D N 0.536 120.948 120.400 0.021 0.000 2.451 446 D HA 0.019 4.645 4.640 -0.023 0.000 0.259 446 D C 1.141 177.467 176.300 0.044 0.000 1.201 446 D CA -0.576 53.443 54.000 0.031 0.000 1.028 446 D CB 0.142 40.946 40.800 0.007 0.000 1.095 446 D HN 0.151 nan 8.370 nan 0.000 0.539 447 I N -0.392 120.220 120.570 0.069 0.000 2.226 447 I HA -0.179 3.977 4.170 -0.023 0.000 0.245 447 I C 2.023 178.131 176.117 -0.016 0.000 1.100 447 I CA 1.652 62.961 61.300 0.015 0.000 1.374 447 I CB -0.492 37.504 38.000 -0.006 0.000 1.057 447 I HN 0.463 nan 8.210 nan 0.000 0.413 448 K N 0.555 120.954 120.400 -0.003 0.000 2.147 448 K HA -0.228 4.077 4.320 -0.023 0.000 0.205 448 K C 2.120 178.721 176.600 0.001 0.000 1.049 448 K CA 1.426 57.708 56.287 -0.008 0.000 0.936 448 K CB -0.185 32.311 32.500 -0.007 0.000 0.722 448 K HN 0.165 nan 8.250 nan 0.000 0.446 449 K N -0.157 120.248 120.400 0.009 0.000 2.001 449 K HA -0.029 4.277 4.320 -0.023 0.000 0.208 449 K C 1.719 178.335 176.600 0.027 0.000 1.048 449 K CA 1.477 57.774 56.287 0.016 0.000 0.932 449 K CB -0.499 32.011 32.500 0.017 0.000 0.715 449 K HN -0.025 nan 8.250 nan 0.000 0.437 450 V N 1.372 121.307 119.914 0.036 0.000 2.250 450 V HA -0.360 3.746 4.120 -0.023 0.000 0.250 450 V C 2.563 178.688 176.094 0.052 0.000 1.060 450 V CA 2.433 64.771 62.300 0.064 0.000 1.030 450 V CB -0.653 31.220 31.823 0.084 0.000 0.643 450 V HN 0.519 nan 8.190 nan 0.000 0.445 451 Q N -0.908 118.899 119.800 0.011 0.000 2.112 451 Q HA -0.310 4.016 4.340 -0.023 0.000 0.206 451 Q C 2.395 178.406 176.000 0.019 0.000 0.987 451 Q CA 2.283 58.087 55.803 0.003 0.000 0.858 451 Q CB -0.088 28.637 28.738 -0.021 0.000 0.905 451 Q HN 0.712 nan 8.270 nan 0.000 0.420 452 Q N -0.248 119.564 119.800 0.020 0.000 2.016 452 Q HA -0.108 4.218 4.340 -0.023 0.000 0.200 452 Q C 2.186 178.205 176.000 0.031 0.000 0.978 452 Q CA 1.213 57.029 55.803 0.023 0.000 0.833 452 Q CB -0.035 28.715 28.738 0.020 0.000 0.895 452 Q HN 0.404 nan 8.270 nan 0.000 0.427 453 L N 0.429 121.675 121.223 0.038 0.000 2.189 453 L HA -0.232 4.094 4.340 -0.023 0.000 0.214 453 L C 2.139 179.040 176.870 0.052 0.000 1.097 453 L CA 0.893 55.760 54.840 0.045 0.000 0.764 453 L CB -0.339 41.750 42.059 0.049 0.000 0.900 453 L HN 0.289 nan 8.230 nan 0.000 0.436 454 L N -1.397 119.858 121.223 0.052 0.000 2.127 454 L HA -0.134 4.192 4.340 -0.023 0.000 0.203 454 L C 2.586 179.472 176.870 0.027 0.000 1.080 454 L CA 0.812 55.679 54.840 0.046 0.000 0.768 454 L CB -0.348 41.746 42.059 0.059 0.000 0.924 454 L HN 0.229 nan 8.230 nan 0.000 0.444 455 Q N 0.104 119.918 119.800 0.024 0.000 2.084 455 Q HA -0.234 4.092 4.340 -0.023 0.000 0.202 455 Q C 2.095 178.109 176.000 0.024 0.000 0.978 455 Q CA 1.675 57.488 55.803 0.017 0.000 0.844 455 Q CB 0.002 28.750 28.738 0.017 0.000 0.898 455 Q HN 0.492 nan 8.270 nan 0.000 0.426 456 E N 0.424 120.643 120.200 0.031 0.000 2.077 456 E HA -0.212 4.124 4.350 -0.023 0.000 0.193 456 E C 1.945 178.572 176.600 0.046 0.000 0.989 456 E CA 0.983 57.405 56.400 0.036 0.000 0.800 456 E CB -0.177 29.545 29.700 0.037 0.000 0.746 456 E HN 0.355 nan 8.360 nan 0.000 0.452 457 M N 1.067 120.699 119.600 0.054 0.000 2.103 457 M HA -0.230 4.236 4.480 -0.023 0.000 0.255 457 M C 2.141 178.488 176.300 0.078 0.000 1.074 457 M CA 2.494 57.840 55.300 0.077 0.000 1.090 457 M CB -0.412 32.240 32.600 0.087 0.000 1.325 457 M HN 0.162 nan 8.290 nan 0.000 0.403 458 T N -1.765 112.817 114.554 0.047 0.000 3.113 458 T HA 0.450 4.785 4.350 -0.023 0.000 0.256 458 T C 0.701 175.430 174.700 0.049 0.000 1.131 458 T CA 0.232 62.358 62.100 0.043 0.000 1.074 458 T CB -0.425 68.439 68.868 -0.006 0.000 0.944 458 T HN 0.481 nan 8.240 nan 0.000 0.516 459 A N 0.000 122.847 122.820 0.044 0.000 2.254 459 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 459 A CA 0.000 52.062 52.037 0.041 0.000 0.836 459 A CB 0.000 19.020 19.000 0.033 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486