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 3fip_1_B DATA FIRST_RESID 146 DATA SEQUENCE LMLDYNLNGT XXRNXXXGDS HQFSYNGTVG GNLXPWRLRA DYQGSQEQSX DATA SEQUENCE XXXEKTTNRN FTWSRFYLFR AIPRWRANLT LGENNINSDI FRSWSYTGAS DATA SEQUENCE LESDXXMLPP RLXXXAPQIT GIAETNARVV VSQQGRVLYD SMVPAGPFSI DATA SEQUENCE QDLXXSVRGR LDVEVIEQNG RKKTFQVDTA SVPYLXRPGQ VRYKLVSGRS DATA SEQUENCE RXXXXXXXGP VFATGEASWG LXXQWSLYXG AVLAGDYNAL AAGAGWDLGV DATA SEQUENCE XXTLSADITQ SVARIEGXRT FQGKSWRLXX XXXXXXXXXX XXFAGYRFSE DATA SEQUENCE RNYMTMEQYL NARYRNDYSS REKEMYTVTL XXXXXXXXXX XXLQYSRQTY DATA SEQUENCE WDIRKTDYYT VSVXXXXXXX XXXXXXVGLS ASRSKXXXXD NDSAYLRIXX DATA SEQUENCE XXXXXXXXYS GSMSXXRYVN MAGXXXXXXX XLDSYSLNAG LNXXXXXXXX DATA SEQUENCE XXINAYYSHR SPLANLSANI ASLQXXYTSF GVSASGGATI 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 146 L HA 0.000 nan 4.340 nan 0.000 0.249 146 L C 0.000 176.895 176.870 0.042 0.000 1.165 146 L CA 0.000 54.855 54.840 0.025 0.000 0.813 146 L CB 0.000 42.074 42.059 0.025 0.000 0.961 147 M N 3.800 123.430 119.600 0.050 0.000 2.404 147 M HA 0.899 5.380 4.480 0.001 0.000 0.338 147 M C -1.280 175.084 176.300 0.106 0.000 1.150 147 M CA -0.459 54.884 55.300 0.071 0.000 1.016 147 M CB 1.645 34.280 32.600 0.059 0.000 1.672 147 M HN 0.760 nan 8.290 nan 0.000 0.448 148 L N 2.852 124.159 121.223 0.140 0.000 2.353 148 L HA 0.691 5.032 4.340 0.001 0.000 0.270 148 L C -0.946 176.070 176.870 0.243 0.000 1.003 148 L CA -0.369 54.594 54.840 0.206 0.000 0.862 148 L CB 1.193 43.376 42.059 0.207 0.000 1.221 148 L HN 0.840 nan 8.230 nan 0.000 0.430 149 D N 3.881 124.399 120.400 0.197 0.000 2.295 149 D HA 0.291 4.932 4.640 0.001 0.000 0.248 149 D C -1.198 175.197 176.300 0.158 0.000 1.154 149 D CA 0.289 54.352 54.000 0.105 0.000 0.857 149 D CB 0.640 41.460 40.800 0.034 0.000 1.117 149 D HN 0.470 nan 8.370 nan 0.000 0.468 150 Y N 1.038 121.392 120.300 0.090 0.000 2.545 150 Y HA 0.569 5.119 4.550 0.001 0.000 0.348 150 Y C -1.196 174.715 175.900 0.019 0.000 1.002 150 Y CA -1.351 56.814 58.100 0.108 0.000 1.039 150 Y CB 1.052 39.612 38.460 0.168 0.000 1.271 150 Y HN 0.278 nan 8.280 nan 0.000 0.467 151 N N 2.384 121.201 118.700 0.196 0.000 2.238 151 N HA 0.701 5.441 4.740 0.001 0.000 0.302 151 N C -2.116 173.510 175.510 0.194 0.000 1.072 151 N CA -0.752 52.348 53.050 0.084 0.000 0.792 151 N CB 1.507 39.918 38.487 -0.127 0.000 1.425 151 N HN 0.734 nan 8.380 nan 0.000 0.478 152 L N 2.551 123.874 121.223 0.167 0.000 2.470 152 L HA 0.458 4.799 4.340 0.001 0.000 0.268 152 L C -1.157 175.759 176.870 0.076 0.000 0.964 152 L CA -0.785 54.145 54.840 0.150 0.000 0.839 152 L CB 1.997 44.181 42.059 0.208 0.000 1.276 152 L HN 0.618 nan 8.230 nan 0.000 0.403 153 N N 1.644 120.366 118.700 0.038 0.000 2.314 153 N HA 0.642 5.382 4.740 0.001 0.000 0.294 153 N C -0.584 175.031 175.510 0.174 0.000 1.029 153 N CA -0.247 52.827 53.050 0.039 0.000 0.845 153 N CB 2.974 41.436 38.487 -0.043 0.000 1.321 153 N HN 0.776 nan 8.380 nan 0.000 0.481 154 G N 0.014 108.887 108.800 0.121 0.000 2.683 154 G HA2 0.523 4.484 3.960 0.001 0.000 0.299 154 G HA3 0.523 4.484 3.960 0.001 0.000 0.299 154 G C -0.674 174.239 174.900 0.022 0.000 1.432 154 G CA -0.179 45.002 45.100 0.135 0.000 0.978 154 G HN 0.420 nan 8.290 nan 0.000 0.513 164 D N 0.260 120.674 120.400 0.022 0.000 2.312 164 D HA 0.448 5.089 4.640 0.001 0.000 0.252 164 D C -0.306 175.909 176.300 -0.142 0.000 1.150 164 D CA -0.193 53.796 54.000 -0.019 0.000 0.870 164 D CB 2.119 43.030 40.800 0.185 0.000 1.153 164 D HN 0.012 nan 8.370 nan 0.000 0.457 165 S N 1.623 117.095 115.700 -0.380 0.000 2.537 165 S HA 0.460 4.931 4.470 0.001 0.000 0.301 165 S C -1.354 172.817 174.600 -0.716 0.000 1.092 165 S CA -0.636 57.360 58.200 -0.341 0.000 1.048 165 S CB 0.544 63.636 63.200 -0.180 0.000 1.053 165 S HN 0.570 nan 8.310 nan 0.000 0.501 166 H N 1.388 120.475 119.070 0.029 0.000 3.093 166 H HA 0.279 4.836 4.556 0.001 0.000 0.311 166 H C -0.564 174.801 175.328 0.062 0.000 1.294 166 H CA -0.545 55.527 56.048 0.040 0.000 1.628 166 H CB 0.633 30.412 29.762 0.029 0.000 1.874 166 H HN 0.346 nan 8.280 nan 0.000 0.574 167 Q N 1.428 121.315 119.800 0.145 0.000 2.317 167 Q HA 0.391 4.732 4.340 0.001 0.000 0.229 167 Q C -1.012 175.150 176.000 0.270 0.000 0.984 167 Q CA -0.460 55.434 55.803 0.151 0.000 0.911 167 Q CB 1.542 30.323 28.738 0.073 0.000 1.217 167 Q HN 0.584 nan 8.270 nan 0.000 0.501 168 F N 1.144 121.130 119.950 0.061 0.000 3.482 168 F HA 0.207 4.735 4.527 0.001 0.000 0.383 168 F C -1.448 174.450 175.800 0.164 0.000 1.242 168 F CA -0.476 57.577 58.000 0.088 0.000 1.339 168 F CB 0.296 39.344 39.000 0.079 0.000 1.855 168 F HN 0.350 nan 8.300 nan 0.000 0.731 169 S N 4.300 119.834 115.700 -0.277 0.000 2.593 169 S HA 0.891 5.362 4.470 0.001 0.000 0.297 169 S C -1.271 173.144 174.600 -0.308 0.000 1.112 169 S CA -0.656 57.340 58.200 -0.340 0.000 1.043 169 S CB 2.023 65.086 63.200 -0.229 0.000 1.054 169 S HN 0.864 nan 8.310 nan 0.000 0.516 170 Y N -0.318 119.715 120.300 -0.445 0.000 2.252 170 Y HA 0.503 5.054 4.550 0.002 0.000 0.318 170 Y C -1.023 174.735 175.900 -0.237 0.000 1.220 170 Y CA -1.111 56.816 58.100 -0.288 0.000 1.207 170 Y CB 0.030 38.317 38.460 -0.288 0.000 1.244 170 Y HN 0.742 nan 8.280 nan 0.000 0.404 171 N N 1.898 120.361 118.700 -0.394 0.000 3.061 171 N HA 0.907 5.647 4.740 0.001 0.000 0.346 171 N C 0.205 175.115 175.510 -1.000 0.000 1.392 171 N CA -0.442 52.127 53.050 -0.801 0.000 0.762 171 N CB 1.496 39.622 38.487 -0.603 0.000 1.367 171 N HN 1.355 nan 8.380 nan 0.000 0.607 172 G N -1.645 106.502 108.800 -1.089 0.000 2.320 172 G HA2 0.268 4.229 3.960 0.001 0.000 0.274 172 G HA3 0.268 4.229 3.960 0.001 0.000 0.274 172 G C -1.819 173.073 174.900 -0.014 0.000 1.324 172 G CA -0.238 44.620 45.100 -0.402 0.000 0.957 172 G HN 0.812 nan 8.290 nan 0.000 0.481 173 T N -1.051 113.714 114.554 0.352 0.000 2.906 173 T HA 0.642 4.992 4.350 0.001 0.000 0.295 173 T C -0.595 174.343 174.700 0.397 0.000 1.061 173 T CA -0.405 61.924 62.100 0.382 0.000 1.000 173 T CB 2.341 71.330 68.868 0.202 0.000 1.103 173 T HN 1.242 nan 8.240 nan 0.000 0.486 174 V N 1.453 121.560 119.914 0.322 0.000 2.719 174 V HA 0.475 4.596 4.120 0.001 0.000 0.330 174 V C 0.832 176.997 176.094 0.120 0.000 1.224 174 V CA -0.554 61.884 62.300 0.231 0.000 1.314 174 V CB 0.381 32.363 31.823 0.265 0.000 1.416 174 V HN 1.109 nan 8.190 nan 0.000 0.651 175 G N -0.183 108.665 108.800 0.079 0.000 2.525 175 G HA2 0.808 4.769 3.960 0.001 0.000 0.287 175 G HA3 0.808 4.769 3.960 0.001 0.000 0.287 175 G C 0.230 175.131 174.900 0.002 0.000 1.350 175 G CA 0.254 45.356 45.100 0.003 0.000 1.039 175 G HN 0.771 nan 8.290 nan 0.000 0.513 176 G N -1.321 107.461 108.800 -0.029 0.000 2.635 176 G HA2 0.509 4.470 3.960 0.001 0.000 0.194 176 G HA3 0.509 4.470 3.960 0.001 0.000 0.194 176 G C -1.512 173.365 174.900 -0.039 0.000 1.198 176 G CA -0.545 44.542 45.100 -0.022 0.000 0.972 176 G HN 0.713 nan 8.290 nan 0.000 0.520 177 N N -1.002 117.679 118.700 -0.032 0.000 2.610 177 N HA 0.768 5.509 4.740 0.001 0.000 0.264 177 N C -1.242 174.262 175.510 -0.010 0.000 1.348 177 N CA -0.406 52.627 53.050 -0.029 0.000 0.819 177 N CB 2.155 40.625 38.487 -0.028 0.000 1.521 177 N HN 0.507 nan 8.380 nan 0.000 0.497 181 W N 1.007 122.208 121.300 -0.165 0.000 2.316 181 W HA 0.722 5.382 4.660 0.001 0.000 0.311 181 W C 0.704 177.056 176.519 -0.278 0.000 1.217 181 W CA -0.249 56.967 57.345 -0.215 0.000 1.199 181 W CB 1.199 30.569 29.460 -0.150 0.000 1.202 181 W HN 0.129 nan 8.180 nan 0.000 0.528 182 R N 3.015 123.396 120.500 -0.198 0.000 2.494 182 R HA 0.592 4.932 4.340 0.001 0.000 0.305 182 R C -0.959 175.236 176.300 -0.175 0.000 0.959 182 R CA -0.947 54.990 56.100 -0.273 0.000 0.864 182 R CB 1.428 31.387 30.300 -0.568 0.000 1.159 182 R HN 0.533 nan 8.270 nan 0.000 0.446 183 L N 1.523 122.654 121.223 -0.153 0.000 2.334 183 L HA 0.866 5.206 4.340 0.001 0.000 0.272 183 L C -0.741 175.976 176.870 -0.255 0.000 1.020 183 L CA -0.315 54.386 54.840 -0.232 0.000 0.812 183 L CB 1.345 43.282 42.059 -0.203 0.000 1.264 183 L HN 0.756 nan 8.230 nan 0.000 0.439 184 R N 3.697 123.944 120.500 -0.421 0.000 2.659 184 R HA 0.735 5.075 4.340 0.001 0.000 0.290 184 R C -1.359 174.836 176.300 -0.175 0.000 1.253 184 R CA 0.012 55.922 56.100 -0.316 0.000 1.010 184 R CB 0.642 30.678 30.300 -0.440 0.000 1.236 184 R HN 0.989 nan 8.270 nan 0.000 0.413 185 A N 2.499 125.356 122.820 0.063 0.000 2.322 185 A HA 0.588 4.909 4.320 0.001 0.000 0.327 185 A C -0.602 177.274 177.584 0.488 0.000 1.394 185 A CA -0.498 51.701 52.037 0.270 0.000 0.921 185 A CB 0.322 19.414 19.000 0.153 0.000 1.153 185 A HN 0.746 nan 8.150 nan 0.000 0.523 186 D N 1.012 121.689 120.400 0.462 0.000 2.344 186 D HA 0.496 5.137 4.640 0.001 0.000 0.244 186 D C -0.882 175.755 176.300 0.562 0.000 1.134 186 D CA 1.067 55.306 54.000 0.398 0.000 0.930 186 D CB 1.008 41.934 40.800 0.211 0.000 1.175 186 D HN 0.626 nan 8.370 nan 0.000 0.437 187 Y N -1.651 118.712 120.300 0.105 0.000 2.393 187 Y HA 0.263 4.814 4.550 0.002 0.000 0.320 187 Y C -1.632 174.039 175.900 -0.382 0.000 1.241 187 Y CA -1.016 56.975 58.100 -0.181 0.000 1.122 187 Y CB 0.159 38.484 38.460 -0.225 0.000 1.322 187 Y HN 0.299 nan 8.280 nan 0.000 0.441 188 Q N 2.857 122.256 119.800 -0.669 0.000 2.458 188 Q HA 0.982 5.323 4.340 0.001 0.000 0.282 188 Q C -0.956 174.492 176.000 -0.920 0.000 1.106 188 Q CA -1.290 54.064 55.803 -0.749 0.000 0.814 188 Q CB 3.417 31.835 28.738 -0.532 0.000 1.425 188 Q HN 1.310 nan 8.270 nan 0.000 0.437 189 G N 0.019 108.188 108.800 -1.052 0.000 2.702 189 G HA2 0.516 4.477 3.960 0.001 0.000 0.296 189 G HA3 0.516 4.477 3.960 0.001 0.000 0.296 189 G C -1.315 173.143 174.900 -0.736 0.000 1.463 189 G CA -0.042 44.540 45.100 -0.863 0.000 0.890 189 G HN 0.862 nan 8.290 nan 0.000 0.534 190 S N -0.344 115.263 115.700 -0.155 0.000 2.705 190 S HA 0.836 5.306 4.470 0.001 0.000 0.280 190 S C -0.918 173.775 174.600 0.154 0.000 1.174 190 S CA -0.530 57.654 58.200 -0.026 0.000 0.823 190 S CB 2.314 65.454 63.200 -0.099 0.000 1.162 190 S HN 1.225 nan 8.310 nan 0.000 0.487 191 Q N 0.793 120.699 119.800 0.176 0.000 3.428 191 Q HA 0.263 4.604 4.340 0.001 0.000 0.186 191 Q C -1.763 174.342 176.000 0.175 0.000 0.793 191 Q CA -0.078 55.848 55.803 0.206 0.000 0.903 191 Q CB 0.594 29.525 28.738 0.321 0.000 1.510 191 Q HN 0.744 nan 8.270 nan 0.000 0.471 192 E N 1.545 121.811 120.200 0.109 0.000 2.345 192 E HA 0.421 4.772 4.350 0.001 0.000 0.259 192 E C -0.806 175.850 176.600 0.094 0.000 1.117 192 E CA -0.284 56.172 56.400 0.093 0.000 0.913 192 E CB 1.204 30.935 29.700 0.051 0.000 1.057 192 E HN 0.441 nan 8.360 nan 0.000 0.432 193 Q N 0.418 120.280 119.800 0.103 0.000 2.507 193 Q HA 0.333 4.674 4.340 0.001 0.000 0.242 193 Q C -1.552 174.521 176.000 0.122 0.000 0.911 193 Q CA -0.196 55.673 55.803 0.111 0.000 1.019 193 Q CB 0.998 29.811 28.738 0.125 0.000 1.523 193 Q HN 0.498 nan 8.270 nan 0.000 0.459 200 K N 3.626 124.037 120.400 0.018 0.000 2.296 200 K HA 0.215 4.536 4.320 0.001 0.000 0.257 200 K C -0.329 176.284 176.600 0.022 0.000 1.088 200 K CA -0.165 56.136 56.287 0.024 0.000 0.980 200 K CB 0.744 33.257 32.500 0.022 0.000 1.430 200 K HN 0.418 nan 8.250 nan 0.000 0.441 201 T N 0.852 115.420 114.554 0.024 0.000 2.889 201 T HA 0.306 4.657 4.350 0.001 0.000 0.291 201 T C -0.085 174.634 174.700 0.030 0.000 0.995 201 T CA -0.382 61.731 62.100 0.022 0.000 1.092 201 T CB 1.309 70.188 68.868 0.018 0.000 0.954 201 T HN 0.547 nan 8.240 nan 0.000 0.506 202 T N 1.083 115.654 114.554 0.028 0.000 2.971 202 T HA 0.524 4.875 4.350 0.001 0.000 0.304 202 T C -1.174 173.545 174.700 0.032 0.000 1.038 202 T CA -1.030 61.092 62.100 0.035 0.000 1.007 202 T CB 1.543 70.431 68.868 0.032 0.000 1.055 202 T HN 0.716 nan 8.240 nan 0.000 0.451 203 N N 2.144 120.867 118.700 0.038 0.000 2.448 203 N HA 0.507 5.247 4.740 0.001 0.000 0.279 203 N C -0.677 174.861 175.510 0.047 0.000 1.025 203 N CA -0.741 52.329 53.050 0.033 0.000 0.898 203 N CB 1.555 40.055 38.487 0.021 0.000 1.303 203 N HN 1.010 nan 8.380 nan 0.000 0.495 204 R N 1.980 122.509 120.500 0.049 0.000 2.808 204 R HA 0.673 5.014 4.340 0.001 0.000 0.272 204 R C -1.174 175.165 176.300 0.066 0.000 0.995 204 R CA -0.727 55.417 56.100 0.074 0.000 0.917 204 R CB 1.513 31.869 30.300 0.094 0.000 1.217 204 R HN 0.656 nan 8.270 nan 0.000 0.471 205 N N 0.615 119.370 118.700 0.091 0.000 3.465 205 N HA 0.317 5.058 4.740 0.001 0.000 0.244 205 N C -1.877 173.730 175.510 0.162 0.000 1.454 205 N CA -0.664 52.443 53.050 0.095 0.000 0.865 205 N CB 1.295 39.800 38.487 0.030 0.000 1.439 205 N HN 0.592 nan 8.380 nan 0.000 0.480 206 F N -0.597 119.326 119.950 -0.045 0.000 2.678 206 F HA 0.706 5.234 4.527 0.001 0.000 0.308 206 F C -1.315 174.412 175.800 -0.123 0.000 1.118 206 F CA 0.066 58.009 58.000 -0.094 0.000 0.959 206 F CB 1.804 40.787 39.000 -0.028 0.000 1.305 206 F HN 0.887 nan 8.300 nan 0.000 0.443 207 T N 2.223 116.079 114.554 -1.164 0.000 2.769 207 T HA 0.380 4.731 4.350 0.001 0.000 0.306 207 T C -1.875 172.282 174.700 -0.905 0.000 1.400 207 T CA -0.439 61.242 62.100 -0.698 0.000 1.007 207 T CB 0.629 69.344 68.868 -0.254 0.000 1.392 207 T HN 0.622 nan 8.240 nan 0.000 0.500 208 W N 1.160 122.342 121.300 -0.196 0.000 2.215 208 W HA 0.505 5.165 4.660 0.000 0.000 0.342 208 W C 1.359 177.822 176.519 -0.093 0.000 1.237 208 W CA -0.477 56.836 57.345 -0.053 0.000 1.283 208 W CB 1.216 30.684 29.460 0.012 0.000 1.131 208 W HN 0.678 nan 8.180 nan 0.000 0.606 209 S N 0.319 116.168 115.700 0.248 0.000 2.860 209 S HA 0.278 4.749 4.470 0.001 0.000 0.181 209 S C 0.278 174.959 174.600 0.135 0.000 0.763 209 S CA -0.161 58.086 58.200 0.078 0.000 0.829 209 S CB 0.088 63.304 63.200 0.027 0.000 0.793 209 S HN 0.434 nan 8.310 nan 0.000 0.614 210 R N -0.174 120.440 120.500 0.190 0.000 2.943 210 R HA 0.736 5.076 4.340 0.001 0.000 0.246 210 R C -1.758 174.782 176.300 0.400 0.000 1.201 210 R CA -0.599 55.617 56.100 0.195 0.000 1.056 210 R CB 0.943 31.264 30.300 0.035 0.000 1.243 210 R HN 0.359 nan 8.270 nan 0.000 0.498 211 F N 1.514 121.591 119.950 0.211 0.000 3.667 211 F HA 0.282 4.809 4.527 0.001 0.000 0.396 211 F C -1.953 173.977 175.800 0.217 0.000 1.173 211 F CA -0.606 57.475 58.000 0.134 0.000 1.453 211 F CB 0.659 39.619 39.000 -0.067 0.000 2.117 211 F HN 0.662 nan 8.300 nan 0.000 0.789 212 Y N 2.677 122.780 120.300 -0.328 0.000 2.790 212 Y HA 0.895 5.446 4.550 0.002 0.000 0.323 212 Y C -1.603 174.159 175.900 -0.230 0.000 1.230 212 Y CA -1.778 56.180 58.100 -0.236 0.000 1.121 212 Y CB 1.671 40.090 38.460 -0.069 0.000 1.328 212 Y HN 0.228 nan 8.280 nan 0.000 0.514 213 L N 2.074 123.305 121.223 0.014 0.000 2.381 213 L HA 0.540 4.881 4.340 0.001 0.000 0.268 213 L C -1.509 175.580 176.870 0.365 0.000 0.997 213 L CA -0.837 54.036 54.840 0.055 0.000 0.818 213 L CB 2.322 44.415 42.059 0.056 0.000 1.310 213 L HN 0.733 nan 8.230 nan 0.000 0.416 214 F N 2.918 122.961 119.950 0.155 0.000 2.585 214 F HA 0.674 5.202 4.527 0.002 0.000 0.319 214 F C -0.926 174.875 175.800 0.002 0.000 1.165 214 F CA -0.897 57.186 58.000 0.139 0.000 0.949 214 F CB 1.189 40.285 39.000 0.161 0.000 1.218 214 F HN 0.492 nan 8.300 nan 0.000 0.453 215 R N 4.536 124.800 120.500 -0.393 0.000 2.480 215 R HA 0.896 5.237 4.340 0.001 0.000 0.306 215 R C -0.967 175.087 176.300 -0.410 0.000 0.958 215 R CA -0.812 54.837 56.100 -0.752 0.000 0.861 215 R CB 1.665 31.046 30.300 -1.532 0.000 1.171 215 R HN 0.882 nan 8.270 nan 0.000 0.445 216 A N 4.329 126.953 122.820 -0.325 0.000 2.483 216 A HA 0.333 4.654 4.320 0.001 0.000 0.238 216 A C -0.073 177.433 177.584 -0.131 0.000 1.070 216 A CA -0.229 51.756 52.037 -0.085 0.000 0.770 216 A CB 0.154 19.125 19.000 -0.047 0.000 1.008 216 A HN 0.687 nan 8.150 nan 0.000 0.497 217 I N 3.693 124.243 120.570 -0.034 0.000 2.466 217 I HA 0.251 4.422 4.170 0.001 0.000 0.279 217 I C -2.198 173.951 176.117 0.054 0.000 1.033 217 I CA -1.746 59.554 61.300 0.000 0.000 1.123 217 I CB 1.362 39.402 38.000 0.067 0.000 1.237 217 I HN 0.395 nan 8.210 nan 0.000 0.460 218 P HA 0.136 nan 4.420 nan 0.000 0.220 218 P C 1.371 178.723 177.300 0.087 0.000 1.154 218 P CA 0.945 64.072 63.100 0.045 0.000 0.837 218 P CB 0.584 32.292 31.700 0.013 0.000 0.815 219 R N -0.576 119.983 120.500 0.098 0.000 2.070 219 R HA -0.026 4.315 4.340 0.001 0.000 0.227 219 R C 1.146 177.634 176.300 0.314 0.000 1.147 219 R CA 0.763 56.943 56.100 0.135 0.000 0.924 219 R CB -1.461 28.869 30.300 0.050 0.000 0.827 219 R HN 0.186 nan 8.270 nan 0.000 0.431 220 W N 4.979 126.285 121.300 0.010 0.000 2.712 220 W HA -0.081 4.580 4.660 0.001 0.000 0.345 220 W C 1.273 177.812 176.519 0.033 0.000 1.424 220 W CA -0.652 56.710 57.345 0.029 0.000 1.375 220 W CB 0.361 29.837 29.460 0.027 0.000 1.483 220 W HN 0.347 nan 8.180 nan 0.000 0.561 221 R N 2.831 123.437 120.500 0.177 0.000 2.332 221 R HA -0.150 4.191 4.340 0.001 0.000 0.239 221 R C 0.501 176.824 176.300 0.038 0.000 1.160 221 R CA 1.365 57.516 56.100 0.085 0.000 1.020 221 R CB -0.292 30.035 30.300 0.045 0.000 0.859 221 R HN 0.351 nan 8.270 nan 0.000 0.478 222 A N 0.879 123.720 122.820 0.035 0.000 2.869 222 A HA 0.520 4.841 4.320 0.001 0.000 0.244 222 A C -0.743 176.848 177.584 0.011 0.000 1.374 222 A CA -0.859 51.161 52.037 -0.028 0.000 0.913 222 A CB 0.604 19.553 19.000 -0.084 0.000 1.589 222 A HN 0.364 nan 8.150 nan 0.000 0.485 223 N N -0.606 118.092 118.700 -0.003 0.000 2.272 223 N HA 0.535 5.275 4.740 0.001 0.000 0.305 223 N C -1.618 173.937 175.510 0.074 0.000 1.103 223 N CA -0.298 52.790 53.050 0.063 0.000 0.791 223 N CB 2.093 40.622 38.487 0.069 0.000 1.356 223 N HN 0.580 nan 8.380 nan 0.000 0.486 224 L N 0.773 122.072 121.223 0.127 0.000 2.372 224 L HA 0.486 4.827 4.340 0.001 0.000 0.273 224 L C -0.012 177.001 176.870 0.238 0.000 0.989 224 L CA -0.393 54.526 54.840 0.132 0.000 0.841 224 L CB 1.256 43.367 42.059 0.087 0.000 1.225 224 L HN 0.656 nan 8.230 nan 0.000 0.414 225 T N 4.072 118.758 114.554 0.221 0.000 2.928 225 T HA 0.747 5.098 4.350 0.001 0.000 0.284 225 T C -0.516 174.342 174.700 0.264 0.000 1.008 225 T CA -0.672 61.606 62.100 0.297 0.000 1.057 225 T CB 1.431 70.399 68.868 0.166 0.000 1.018 225 T HN 0.838 nan 8.240 nan 0.000 0.493 226 L N -0.203 121.199 121.223 0.298 0.000 2.641 226 L HA 0.729 5.070 4.340 0.001 0.000 0.261 226 L C -0.108 176.865 176.870 0.171 0.000 0.926 226 L CA -0.508 54.461 54.840 0.215 0.000 0.917 226 L CB 1.167 43.354 42.059 0.214 0.000 1.361 226 L HN 1.137 nan 8.230 nan 0.000 0.417 227 G N 3.206 112.076 108.800 0.116 0.000 1.812 227 G HA2 -0.028 3.933 3.960 0.001 0.000 0.053 227 G HA3 -0.028 3.933 3.960 0.001 0.000 0.053 227 G C -1.120 173.805 174.900 0.041 0.000 0.844 227 G CA -0.198 44.958 45.100 0.092 0.000 1.151 227 G HN 0.723 nan 8.290 nan 0.000 0.362 228 E N 1.209 121.428 120.200 0.032 0.000 2.155 228 E HA 0.641 4.992 4.350 0.001 0.000 0.264 228 E C -0.475 175.942 176.600 -0.304 0.000 0.886 228 E CA -0.386 55.965 56.400 -0.081 0.000 0.752 228 E CB 1.444 31.188 29.700 0.073 0.000 1.133 228 E HN 0.492 nan 8.360 nan 0.000 0.414 229 N N 2.270 120.575 118.700 -0.658 0.000 2.934 229 N HA 0.334 5.075 4.740 0.001 0.000 0.253 229 N C -1.518 173.459 175.510 -0.890 0.000 1.466 229 N CA -0.845 51.721 53.050 -0.806 0.000 0.858 229 N CB 1.212 39.169 38.487 -0.883 0.000 1.459 229 N HN 0.215 nan 8.380 nan 0.000 0.532 230 N N 0.814 119.198 118.700 -0.528 0.000 2.399 230 N HA 0.405 5.146 4.740 0.001 0.000 0.295 230 N C -0.936 174.542 175.510 -0.053 0.000 1.048 230 N CA -0.322 52.570 53.050 -0.263 0.000 0.886 230 N CB 1.581 39.968 38.487 -0.167 0.000 1.185 230 N HN 0.407 nan 8.380 nan 0.000 0.487 231 I N 2.453 123.027 120.570 0.008 0.000 2.452 231 I HA 0.098 4.269 4.170 0.001 0.000 0.287 231 I C -0.125 175.869 176.117 -0.204 0.000 1.079 231 I CA -0.084 61.100 61.300 -0.193 0.000 1.387 231 I CB 0.030 37.415 38.000 -1.025 0.000 1.404 231 I HN 0.614 nan 8.210 nan 0.000 0.522 232 N N 5.392 124.010 118.700 -0.138 0.000 2.405 232 N HA 0.741 5.482 4.740 0.001 0.000 0.285 232 N C -1.174 174.273 175.510 -0.105 0.000 1.262 232 N CA -0.611 52.379 53.050 -0.099 0.000 0.773 232 N CB 2.232 40.667 38.487 -0.088 0.000 1.490 232 N HN 0.490 nan 8.380 nan 0.000 0.486 233 S N -0.444 115.196 115.700 -0.100 0.000 2.645 233 S HA 0.280 4.751 4.470 0.001 0.000 0.268 233 S C -1.477 172.991 174.600 -0.220 0.000 1.110 233 S CA -0.567 57.533 58.200 -0.166 0.000 0.823 233 S CB 0.288 63.426 63.200 -0.102 0.000 1.091 233 S HN 0.505 nan 8.310 nan 0.000 0.466 234 D N 0.687 120.829 120.400 -0.429 0.000 2.363 234 D HA 0.408 5.049 4.640 0.001 0.000 0.214 234 D C 0.940 177.003 176.300 -0.394 0.000 1.093 234 D CA 0.490 54.205 54.000 -0.475 0.000 0.837 234 D CB 0.208 40.492 40.800 -0.861 0.000 0.948 234 D HN 0.503 nan 8.370 nan 0.000 0.507 235 I N -2.296 118.076 120.570 -0.329 0.000 3.859 235 I HA 0.159 4.330 4.170 0.001 0.000 0.266 235 I C 0.343 176.427 176.117 -0.055 0.000 1.132 235 I CA -0.267 60.889 61.300 -0.241 0.000 1.361 235 I CB 0.047 37.782 38.000 -0.442 0.000 1.690 235 I HN -0.213 nan 8.210 nan 0.000 0.424 236 F N 1.877 121.884 119.950 0.094 0.000 2.399 236 F HA 0.426 4.954 4.527 0.001 0.000 0.313 236 F C 0.942 176.852 175.800 0.184 0.000 1.202 236 F CA -0.510 57.605 58.000 0.191 0.000 1.192 236 F CB 0.389 39.560 39.000 0.284 0.000 1.256 236 F HN -0.102 nan 8.300 nan 0.000 0.558 237 R N 0.456 121.247 120.500 0.485 0.000 2.528 237 R HA 0.249 4.590 4.340 0.001 0.000 0.271 237 R C -0.374 176.174 176.300 0.413 0.000 1.056 237 R CA -0.288 56.013 56.100 0.334 0.000 1.117 237 R CB 1.334 31.786 30.300 0.254 0.000 1.085 237 R HN 0.602 nan 8.270 nan 0.000 0.530 238 S N 1.559 117.419 115.700 0.266 0.000 2.592 238 S HA 0.644 5.115 4.470 0.001 0.000 0.271 238 S C -1.427 173.392 174.600 0.365 0.000 1.326 238 S CA -0.273 58.049 58.200 0.203 0.000 1.024 238 S CB 0.267 63.510 63.200 0.071 0.000 0.921 238 S HN 0.511 nan 8.310 nan 0.000 0.527 239 W N 2.074 123.408 121.300 0.056 0.000 3.499 239 W HA 0.518 5.179 4.660 0.002 0.000 0.288 239 W C -0.788 175.799 176.519 0.114 0.000 1.258 239 W CA -0.536 56.827 57.345 0.029 0.000 1.203 239 W CB -0.338 29.097 29.460 -0.041 0.000 1.325 239 W HN 0.696 nan 8.180 nan 0.000 0.564 240 S N 1.854 117.687 115.700 0.221 0.000 2.596 240 S HA 0.686 5.157 4.470 0.001 0.000 0.260 240 S C -0.734 174.036 174.600 0.284 0.000 1.336 240 S CA 0.567 58.831 58.200 0.107 0.000 0.993 240 S CB 0.813 64.043 63.200 0.051 0.000 0.923 240 S HN 1.743 nan 8.310 nan 0.000 0.567 241 Y N -3.618 116.710 120.300 0.048 0.000 2.673 241 Y HA 0.454 5.005 4.550 0.002 0.000 0.357 241 Y C -1.352 174.601 175.900 0.088 0.000 1.211 241 Y CA -0.989 57.194 58.100 0.139 0.000 1.307 241 Y CB 0.428 39.035 38.460 0.246 0.000 1.384 241 Y HN 0.589 nan 8.280 nan 0.000 0.499 242 T N 3.151 117.858 114.554 0.255 0.000 2.753 242 T HA 0.762 5.112 4.350 0.001 0.000 0.297 242 T C 0.037 174.932 174.700 0.325 0.000 0.981 242 T CA 0.394 62.591 62.100 0.162 0.000 0.956 242 T CB 0.455 69.402 68.868 0.133 0.000 0.936 242 T HN 1.277 nan 8.240 nan 0.000 0.463 243 G N 1.770 110.765 108.800 0.324 0.000 2.489 243 G HA2 0.666 4.627 3.960 0.001 0.000 0.305 243 G HA3 0.666 4.627 3.960 0.001 0.000 0.305 243 G C -1.780 173.275 174.900 0.258 0.000 1.311 243 G CA -0.380 44.907 45.100 0.312 0.000 0.813 243 G HN 0.814 nan 8.290 nan 0.000 0.480 244 A N -0.628 122.287 122.820 0.159 0.000 2.324 244 A HA 0.861 5.182 4.320 0.001 0.000 0.330 244 A C -0.141 177.501 177.584 0.097 0.000 1.165 244 A CA -0.179 51.940 52.037 0.137 0.000 0.813 244 A CB 1.663 20.726 19.000 0.105 0.000 1.197 244 A HN 1.672 nan 8.150 nan 0.000 0.484 245 S N 1.725 117.493 115.700 0.112 0.000 2.776 245 S HA 0.559 5.030 4.470 0.001 0.000 0.284 245 S C -1.476 173.158 174.600 0.057 0.000 1.160 245 S CA -0.372 57.862 58.200 0.058 0.000 1.051 245 S CB 0.324 63.567 63.200 0.072 0.000 1.037 245 S HN 0.733 nan 8.310 nan 0.000 0.485 246 L N 5.765 127.017 121.223 0.049 0.000 2.319 246 L HA 0.657 4.997 4.340 0.001 0.000 0.281 246 L C -0.671 176.201 176.870 0.004 0.000 1.005 246 L CA -0.140 54.733 54.840 0.054 0.000 0.828 246 L CB 0.865 42.985 42.059 0.102 0.000 1.227 246 L HN 0.728 nan 8.230 nan 0.000 0.415 247 E N 2.672 122.797 120.200 -0.125 0.000 2.314 247 E HA 0.301 4.652 4.350 0.001 0.000 0.272 247 E C -0.925 175.387 176.600 -0.480 0.000 0.884 247 E CA -0.870 55.323 56.400 -0.344 0.000 0.753 247 E CB 1.778 31.350 29.700 -0.213 0.000 1.213 247 E HN 0.454 nan 8.360 nan 0.000 0.432 248 S N 2.451 117.624 115.700 -0.878 0.000 2.555 248 S HA -0.061 4.410 4.470 0.001 0.000 0.293 248 S C 0.268 174.710 174.600 -0.263 0.000 1.248 248 S CA -0.132 57.725 58.200 -0.572 0.000 1.096 248 S CB 0.149 63.006 63.200 -0.571 0.000 0.881 248 S HN 0.623 nan 8.310 nan 0.000 0.498 253 L N 2.008 123.220 121.223 -0.018 0.000 2.643 253 L HA 0.722 5.063 4.340 0.001 0.000 0.256 253 L C -2.572 174.286 176.870 -0.019 0.000 0.931 253 L CA -0.256 54.571 54.840 -0.022 0.000 0.895 253 L CB 1.232 43.272 42.059 -0.031 0.000 1.430 253 L HN -0.018 nan 8.230 nan 0.000 0.419 254 P HA 0.089 nan 4.420 nan 0.000 0.266 254 P C -2.204 175.086 177.300 -0.017 0.000 1.180 254 P CA -0.518 62.574 63.100 -0.014 0.000 0.765 254 P CB -0.040 31.653 31.700 -0.013 0.000 0.806 255 P HA -0.096 nan 4.420 nan 0.000 0.225 255 P C 1.360 178.648 177.300 -0.020 0.000 1.148 255 P CA 1.332 64.422 63.100 -0.017 0.000 0.779 255 P CB -0.109 31.584 31.700 -0.012 0.000 0.780 256 R N -0.556 119.934 120.500 -0.017 0.000 2.285 256 R HA 0.076 4.417 4.340 0.001 0.000 0.213 256 R C 1.110 177.394 176.300 -0.028 0.000 1.068 256 R CA 1.024 57.112 56.100 -0.019 0.000 1.004 256 R CB -1.366 28.927 30.300 -0.012 0.000 0.873 256 R HN 0.251 nan 8.270 nan 0.000 0.467 262 P HA -0.049 nan 4.420 nan 0.000 0.251 262 P C -0.092 177.180 177.300 -0.046 0.000 1.116 262 P CA 1.205 64.264 63.100 -0.069 0.000 0.776 262 P CB 0.131 31.793 31.700 -0.062 0.000 0.701 263 Q N 2.383 122.162 119.800 -0.035 0.000 2.235 263 Q HA 0.642 4.983 4.340 0.001 0.000 0.256 263 Q C -0.820 175.176 176.000 -0.006 0.000 0.951 263 Q CA -0.740 55.048 55.803 -0.026 0.000 0.890 263 Q CB 0.952 29.675 28.738 -0.026 0.000 1.279 263 Q HN 0.391 nan 8.270 nan 0.000 0.444 264 I N 2.952 123.519 120.570 -0.005 0.000 2.503 264 I HA 0.288 4.458 4.170 0.001 0.000 0.282 264 I C -0.809 175.339 176.117 0.051 0.000 1.059 264 I CA -0.315 61.012 61.300 0.044 0.000 1.081 264 I CB 2.023 40.038 38.000 0.026 0.000 1.210 264 I HN 0.683 nan 8.210 nan 0.000 0.450 265 T N 1.551 116.074 114.554 -0.051 0.000 2.906 265 T HA 0.920 5.271 4.350 0.001 0.000 0.295 265 T C -0.191 174.178 174.700 -0.552 0.000 1.075 265 T CA -0.227 61.600 62.100 -0.456 0.000 1.005 265 T CB 2.512 71.156 68.868 -0.373 0.000 1.136 265 T HN 0.646 nan 8.240 nan 0.000 0.498 266 G N 1.229 109.254 108.800 -1.293 0.000 3.453 266 G HA2 0.648 4.609 3.960 0.001 0.000 0.165 266 G HA3 0.648 4.609 3.960 0.001 0.000 0.165 266 G C -1.074 173.547 174.900 -0.465 0.000 1.220 266 G CA -0.379 44.382 45.100 -0.565 0.000 1.305 266 G HN 0.856 nan 8.290 nan 0.000 0.695 267 I N -0.721 119.854 120.570 0.009 0.000 3.452 267 I HA 0.684 4.855 4.170 0.001 0.000 0.319 267 I C -1.083 175.262 176.117 0.381 0.000 1.262 267 I CA -0.786 60.589 61.300 0.124 0.000 0.958 267 I CB 1.842 39.867 38.000 0.041 0.000 1.311 267 I HN 1.001 nan 8.210 nan 0.000 0.463 268 A N 0.628 123.565 122.820 0.195 0.000 2.586 268 A HA 0.383 4.704 4.320 0.001 0.000 0.298 268 A C -0.524 177.150 177.584 0.151 0.000 1.013 268 A CA -0.390 51.748 52.037 0.169 0.000 0.707 268 A CB 1.496 20.574 19.000 0.130 0.000 1.276 268 A HN 0.811 nan 8.150 nan 0.000 0.414 269 E N -0.073 120.218 120.200 0.152 0.000 2.389 269 E HA 0.169 4.519 4.350 0.001 0.000 0.199 269 E C 0.810 177.507 176.600 0.162 0.000 0.978 269 E CA 1.301 57.808 56.400 0.179 0.000 0.912 269 E CB 0.354 30.144 29.700 0.150 0.000 0.907 269 E HN 0.946 nan 8.360 nan 0.000 0.494 270 T N -2.013 112.616 114.554 0.123 0.000 2.742 270 T HA 0.312 4.663 4.350 0.001 0.000 0.282 270 T C -0.352 174.395 174.700 0.080 0.000 1.025 270 T CA -1.037 61.134 62.100 0.117 0.000 1.020 270 T CB 0.854 69.799 68.868 0.129 0.000 1.317 270 T HN -0.178 nan 8.240 nan 0.000 0.538 271 N N 1.563 120.311 118.700 0.079 0.000 2.410 271 N HA 0.430 5.171 4.740 0.001 0.000 0.281 271 N C 0.479 176.002 175.510 0.022 0.000 1.241 271 N CA 0.006 53.087 53.050 0.052 0.000 0.998 271 N CB 0.163 38.691 38.487 0.069 0.000 1.376 271 N HN 0.845 nan 8.380 nan 0.000 0.490 272 A N 2.646 125.459 122.820 -0.012 0.000 2.296 272 A HA 0.513 4.834 4.320 0.001 0.000 0.276 272 A C 0.686 178.235 177.584 -0.058 0.000 1.356 272 A CA -0.068 51.942 52.037 -0.045 0.000 0.825 272 A CB 0.614 19.559 19.000 -0.091 0.000 1.308 272 A HN 0.616 nan 8.150 nan 0.000 0.515 273 R N -2.789 117.664 120.500 -0.079 0.000 2.888 273 R HA 0.687 5.027 4.340 0.001 0.000 0.266 273 R C -2.088 174.143 176.300 -0.114 0.000 1.020 273 R CA -0.445 55.608 56.100 -0.078 0.000 0.963 273 R CB 2.203 32.463 30.300 -0.065 0.000 1.197 273 R HN 0.514 nan 8.270 nan 0.000 0.481 274 V N 2.259 122.127 119.914 -0.076 0.000 2.777 274 V HA 0.359 4.480 4.120 0.001 0.000 0.306 274 V C -1.176 174.921 176.094 0.005 0.000 1.112 274 V CA -0.765 61.468 62.300 -0.111 0.000 0.917 274 V CB 2.207 33.866 31.823 -0.274 0.000 1.018 274 V HN 0.511 nan 8.190 nan 0.000 0.426 275 V N 5.252 125.121 119.914 -0.075 0.000 2.276 275 V HA 0.325 4.446 4.120 0.001 0.000 0.268 275 V C 0.020 176.061 176.094 -0.089 0.000 1.032 275 V CA -0.568 61.697 62.300 -0.057 0.000 0.810 275 V CB 1.375 33.137 31.823 -0.102 0.000 1.060 275 V HN 0.613 nan 8.190 nan 0.000 0.446 276 V N 4.274 124.168 119.914 -0.033 0.000 2.715 276 V HA 0.577 4.698 4.120 0.001 0.000 0.299 276 V C 0.525 176.579 176.094 -0.066 0.000 1.054 276 V CA 0.318 62.572 62.300 -0.076 0.000 1.077 276 V CB 1.390 33.179 31.823 -0.057 0.000 0.972 276 V HN 1.031 nan 8.190 nan 0.000 0.484 277 S N 3.728 119.375 115.700 -0.088 0.000 2.537 277 S HA 0.648 5.119 4.470 0.001 0.000 0.271 277 S C -1.184 173.373 174.600 -0.073 0.000 1.148 277 S CA -0.953 57.197 58.200 -0.083 0.000 0.868 277 S CB 1.944 65.085 63.200 -0.099 0.000 1.115 277 S HN 0.712 nan 8.310 nan 0.000 0.461 278 Q N 1.199 120.962 119.800 -0.062 0.000 2.305 278 Q HA 0.455 4.795 4.340 0.001 0.000 0.271 278 Q C -0.587 175.387 176.000 -0.042 0.000 1.046 278 Q CA -0.565 55.211 55.803 -0.044 0.000 0.798 278 Q CB 0.958 29.675 28.738 -0.034 0.000 1.286 278 Q HN 0.780 nan 8.270 nan 0.000 0.435 279 Q N 0.705 120.487 119.800 -0.031 0.000 1.362 279 Q HA -0.237 4.104 4.340 0.001 0.000 0.377 279 Q C 0.117 176.085 176.000 -0.054 0.000 0.972 279 Q CA 1.598 57.381 55.803 -0.033 0.000 0.658 279 Q CB -1.585 27.139 28.738 -0.023 0.000 4.537 279 Q HN 0.965 nan 8.270 nan 0.000 0.581 280 G N 0.401 109.165 108.800 -0.060 0.000 4.125 280 G HA2 0.490 4.450 3.960 0.001 0.000 0.301 280 G HA3 0.490 4.450 3.960 0.001 0.000 0.301 280 G C 0.092 174.935 174.900 -0.096 0.000 1.273 280 G CA 0.530 45.583 45.100 -0.080 0.000 1.095 280 G HN 0.649 nan 8.290 nan 0.000 0.582 281 R N -0.056 120.390 120.500 -0.091 0.000 2.445 281 R HA 0.715 5.056 4.340 0.001 0.000 0.308 281 R C -0.752 175.482 176.300 -0.110 0.000 0.961 281 R CA -0.558 55.479 56.100 -0.104 0.000 0.862 281 R CB 1.295 31.544 30.300 -0.085 0.000 1.144 281 R HN 0.190 nan 8.270 nan 0.000 0.447 282 V N 4.025 123.855 119.914 -0.141 0.000 2.488 282 V HA 0.247 4.367 4.120 0.001 0.000 0.277 282 V C 0.961 176.990 176.094 -0.108 0.000 1.046 282 V CA 0.051 62.269 62.300 -0.137 0.000 0.986 282 V CB 1.359 33.069 31.823 -0.188 0.000 0.989 282 V HN 0.837 nan 8.190 nan 0.000 0.475 283 L N 5.470 126.657 121.223 -0.061 0.000 2.766 283 L HA 0.436 4.777 4.340 0.001 0.000 0.242 283 L C -0.266 176.644 176.870 0.066 0.000 1.136 283 L CA 0.100 54.928 54.840 -0.020 0.000 0.933 283 L CB 0.122 42.172 42.059 -0.014 0.000 1.241 283 L HN 0.637 nan 8.230 nan 0.000 0.522 284 Y N -0.049 120.176 120.300 -0.124 0.000 2.522 284 Y HA 0.388 4.939 4.550 0.002 0.000 0.326 284 Y C -2.035 173.783 175.900 -0.138 0.000 1.198 284 Y CA -1.276 56.753 58.100 -0.119 0.000 1.112 284 Y CB 1.598 39.998 38.460 -0.101 0.000 1.342 284 Y HN -0.098 nan 8.280 nan 0.000 0.460 285 D N 3.324 123.402 120.400 -0.537 0.000 2.362 285 D HA 0.387 5.028 4.640 0.001 0.000 0.228 285 D C -1.558 174.506 176.300 -0.392 0.000 1.326 285 D CA 0.441 54.252 54.000 -0.315 0.000 0.927 285 D CB 0.699 41.358 40.800 -0.234 0.000 1.501 285 D HN 0.743 nan 8.370 nan 0.000 0.519 286 S N -0.357 115.172 115.700 -0.285 0.000 2.790 286 S HA 0.874 5.345 4.470 0.001 0.000 0.292 286 S C -0.139 174.426 174.600 -0.059 0.000 1.197 286 S CA -0.640 57.445 58.200 -0.193 0.000 0.851 286 S CB 0.942 63.985 63.200 -0.262 0.000 1.217 286 S HN 0.565 nan 8.310 nan 0.000 0.526 287 M N 0.911 120.484 119.600 -0.046 0.000 2.264 287 M HA 0.818 5.299 4.480 0.001 0.000 0.352 287 M C -0.649 175.642 176.300 -0.015 0.000 1.173 287 M CA -0.789 54.493 55.300 -0.030 0.000 1.075 287 M CB 0.549 33.134 32.600 -0.026 0.000 1.621 287 M HN 0.757 nan 8.290 nan 0.000 0.457 288 V N 5.962 125.850 119.914 -0.043 0.000 2.378 288 V HA 0.469 4.590 4.120 0.001 0.000 0.288 288 V C -2.266 173.816 176.094 -0.021 0.000 1.016 288 V CA -1.826 60.445 62.300 -0.048 0.000 0.840 288 V CB 1.843 33.563 31.823 -0.172 0.000 0.994 288 V HN 0.983 nan 8.190 nan 0.000 0.431 289 P HA 0.081 nan 4.420 nan 0.000 0.265 289 P C -0.027 177.292 177.300 0.031 0.000 1.187 289 P CA 0.219 63.335 63.100 0.027 0.000 0.766 289 P CB 0.448 32.167 31.700 0.032 0.000 0.820 290 A N 2.876 125.726 122.820 0.050 0.000 2.586 290 A HA 0.433 4.754 4.320 0.001 0.000 0.231 290 A C 0.978 178.574 177.584 0.020 0.000 1.055 290 A CA 1.220 53.297 52.037 0.066 0.000 0.756 290 A CB -1.178 17.892 19.000 0.116 0.000 0.988 290 A HN 0.891 nan 8.150 nan 0.000 0.509 291 G N 1.456 110.199 108.800 -0.096 0.000 2.525 291 G HA2 0.133 4.094 3.960 0.001 0.000 0.685 291 G HA3 0.133 4.094 3.960 0.001 0.000 0.685 291 G C -2.852 171.806 174.900 -0.404 0.000 1.290 291 G CA -0.406 44.348 45.100 -0.577 0.000 0.915 291 G HN 0.895 nan 8.290 nan 0.000 0.548 292 P HA 0.502 nan 4.420 nan 0.000 0.272 292 P C -0.322 176.973 177.300 -0.007 0.000 1.243 292 P CA 0.547 63.504 63.100 -0.239 0.000 0.803 292 P CB 0.133 31.678 31.700 -0.259 0.000 0.974 293 F N -3.755 116.134 119.950 -0.102 0.000 2.741 293 F HA 0.740 5.268 4.527 0.002 0.000 0.313 293 F C -1.419 174.348 175.800 -0.056 0.000 1.153 293 F CA -1.020 56.939 58.000 -0.069 0.000 0.931 293 F CB 1.161 40.131 39.000 -0.051 0.000 1.335 293 F HN 0.300 nan 8.300 nan 0.000 0.460 294 S N 1.453 117.258 115.700 0.176 0.000 2.543 294 S HA 0.799 5.269 4.470 0.001 0.000 0.271 294 S C -1.794 172.871 174.600 0.108 0.000 1.148 294 S CA -0.502 57.723 58.200 0.041 0.000 0.914 294 S CB 1.185 64.373 63.200 -0.020 0.000 1.096 294 S HN 0.743 nan 8.310 nan 0.000 0.471 295 I N 3.817 124.408 120.570 0.036 0.000 2.569 295 I HA 0.453 4.623 4.170 0.001 0.000 0.290 295 I C -0.904 175.162 176.117 -0.086 0.000 1.088 295 I CA -0.363 60.886 61.300 -0.086 0.000 1.047 295 I CB 2.055 39.862 38.000 -0.321 0.000 1.237 295 I HN 0.700 nan 8.210 nan 0.000 0.421 296 Q N 4.304 124.072 119.800 -0.054 0.000 3.112 296 Q HA 0.273 4.614 4.340 0.001 0.000 0.300 296 Q C -1.374 174.638 176.000 0.020 0.000 0.760 296 Q CA -0.431 55.359 55.803 -0.020 0.000 0.979 296 Q CB 0.885 29.616 28.738 -0.012 0.000 1.512 296 Q HN 0.525 nan 8.270 nan 0.000 0.378 297 D N 1.605 122.041 120.400 0.060 0.000 2.886 297 D HA 0.404 5.045 4.640 0.001 0.000 0.355 297 D C -0.853 175.509 176.300 0.104 0.000 1.274 297 D CA 0.061 54.131 54.000 0.116 0.000 0.836 297 D CB 0.204 41.149 40.800 0.240 0.000 1.109 297 D HN 0.379 nan 8.370 nan 0.000 0.488 302 V N -0.485 119.389 119.914 -0.066 0.000 3.130 302 V HA 0.962 5.083 4.120 0.001 0.000 0.310 302 V C -0.551 175.502 176.094 -0.068 0.000 1.158 302 V CA -1.183 61.077 62.300 -0.067 0.000 1.029 302 V CB 1.825 33.615 31.823 -0.056 0.000 1.057 302 V HN 1.279 nan 8.190 nan 0.000 0.436 303 R N 0.791 121.254 120.500 -0.061 0.000 2.409 303 R HA 0.856 5.197 4.340 0.001 0.000 0.313 303 R C -0.123 176.166 176.300 -0.019 0.000 0.953 303 R CA 0.801 56.870 56.100 -0.051 0.000 0.849 303 R CB 1.211 31.472 30.300 -0.064 0.000 1.171 303 R HN 1.912 nan 8.270 nan 0.000 0.458 304 G N 2.434 111.233 108.800 -0.003 0.000 2.332 304 G HA2 0.073 4.033 3.960 0.001 0.000 0.265 304 G HA3 0.073 4.033 3.960 0.001 0.000 0.265 304 G C -1.822 173.094 174.900 0.026 0.000 1.329 304 G CA -0.892 44.223 45.100 0.025 0.000 0.949 304 G HN 0.611 nan 8.290 nan 0.000 0.476 305 R N 0.141 120.659 120.500 0.030 0.000 2.494 305 R HA 0.685 5.025 4.340 0.001 0.000 0.305 305 R C -0.831 175.472 176.300 0.005 0.000 0.959 305 R CA -0.776 55.340 56.100 0.028 0.000 0.864 305 R CB 0.895 31.219 30.300 0.041 0.000 1.159 305 R HN 0.459 nan 8.270 nan 0.000 0.446 306 L N 4.013 125.233 121.223 -0.005 0.000 2.295 306 L HA 0.337 4.678 4.340 0.001 0.000 0.285 306 L C -0.510 176.313 176.870 -0.079 0.000 1.035 306 L CA -0.904 53.912 54.840 -0.039 0.000 0.806 306 L CB 1.793 43.827 42.059 -0.042 0.000 1.214 306 L HN 0.581 nan 8.230 nan 0.000 0.426 307 D N 3.408 123.748 120.400 -0.100 0.000 2.336 307 D HA 0.171 4.812 4.640 0.001 0.000 0.249 307 D C -0.246 175.914 176.300 -0.233 0.000 1.213 307 D CA -0.008 53.905 54.000 -0.145 0.000 0.870 307 D CB 2.194 42.928 40.800 -0.111 0.000 1.076 307 D HN 0.065 nan 8.370 nan 0.000 0.483 308 V N 2.115 121.788 119.914 -0.401 0.000 2.294 308 V HA 0.324 4.445 4.120 0.001 0.000 0.272 308 V C 0.721 176.452 176.094 -0.606 0.000 1.027 308 V CA -0.581 61.348 62.300 -0.618 0.000 0.823 308 V CB 0.702 31.794 31.823 -1.218 0.000 1.030 308 V HN 0.598 nan 8.190 nan 0.000 0.457 309 E N 3.775 123.760 120.200 -0.359 0.000 2.259 309 E HA 0.562 4.913 4.350 0.001 0.000 0.281 309 E C -0.546 175.908 176.600 -0.243 0.000 1.027 309 E CA -0.405 55.839 56.400 -0.259 0.000 0.838 309 E CB 1.791 31.390 29.700 -0.168 0.000 1.066 309 E HN 0.505 nan 8.360 nan 0.000 0.401 310 V N 4.680 124.490 119.914 -0.173 0.000 2.257 310 V HA 0.274 4.394 4.120 0.001 0.000 0.269 310 V C -0.091 175.966 176.094 -0.061 0.000 1.040 310 V CA -0.348 61.891 62.300 -0.102 0.000 0.813 310 V CB 0.198 32.042 31.823 0.035 0.000 1.065 310 V HN 0.782 nan 8.190 nan 0.000 0.457 311 I N 4.233 124.754 120.570 -0.081 0.000 2.337 311 I HA 0.291 4.462 4.170 0.001 0.000 0.291 311 I C 0.627 176.714 176.117 -0.049 0.000 1.046 311 I CA -0.149 61.114 61.300 -0.060 0.000 1.324 311 I CB 0.702 38.663 38.000 -0.066 0.000 1.409 311 I HN 0.452 nan 8.210 nan 0.000 0.494 312 E N 5.282 125.460 120.200 -0.037 0.000 2.318 312 E HA 0.164 4.515 4.350 0.001 0.000 0.265 312 E C 0.493 177.050 176.600 -0.071 0.000 1.069 312 E CA -0.241 56.138 56.400 -0.034 0.000 0.893 312 E CB 1.285 30.976 29.700 -0.015 0.000 1.076 312 E HN 0.542 nan 8.360 nan 0.000 0.414 313 Q N 0.921 120.675 119.800 -0.076 0.000 1.994 313 Q HA -0.161 4.179 4.340 0.001 0.000 0.198 313 Q C 1.513 177.298 176.000 -0.358 0.000 0.976 313 Q CA 1.593 57.312 55.803 -0.140 0.000 0.828 313 Q CB -0.138 28.571 28.738 -0.048 0.000 0.894 313 Q HN 0.468 nan 8.270 nan 0.000 0.432 314 N N 0.097 118.518 118.700 -0.466 0.000 2.289 314 N HA -0.059 4.682 4.740 0.001 0.000 0.184 314 N C 0.389 175.684 175.510 -0.359 0.000 1.016 314 N CA 1.293 53.893 53.050 -0.750 0.000 0.872 314 N CB -0.162 38.132 38.487 -0.323 0.000 0.973 314 N HN 0.264 nan 8.380 nan 0.000 0.433 315 G N -0.671 108.010 108.800 -0.199 0.000 2.499 315 G HA2 -0.043 3.918 3.960 0.001 0.000 0.474 315 G HA3 -0.043 3.918 3.960 0.001 0.000 0.474 315 G C -0.612 174.253 174.900 -0.059 0.000 1.044 315 G CA -0.511 44.520 45.100 -0.115 0.000 1.316 315 G HN 0.375 nan 8.290 nan 0.000 0.617 316 R N -0.057 120.418 120.500 -0.041 0.000 3.270 316 R HA 0.960 5.300 4.340 0.001 0.000 0.252 316 R C -0.070 176.221 176.300 -0.015 0.000 1.331 316 R CA -0.293 55.799 56.100 -0.012 0.000 1.028 316 R CB 1.044 31.352 30.300 0.012 0.000 1.450 316 R HN 1.129 nan 8.270 nan 0.000 0.471 317 K N 1.111 121.510 120.400 -0.001 0.000 2.625 317 K HA 0.569 4.890 4.320 0.001 0.000 0.284 317 K C -1.659 174.952 176.600 0.017 0.000 0.984 317 K CA -0.754 55.526 56.287 -0.012 0.000 0.865 317 K CB 2.114 34.599 32.500 -0.025 0.000 1.468 317 K HN 0.549 nan 8.250 nan 0.000 0.407 318 K N 0.132 120.549 120.400 0.029 0.000 2.551 318 K HA 0.797 5.118 4.320 0.001 0.000 0.269 318 K C -1.585 175.046 176.600 0.052 0.000 0.949 318 K CA -0.668 55.670 56.287 0.085 0.000 0.849 318 K CB 2.456 35.047 32.500 0.152 0.000 1.411 318 K HN 0.940 nan 8.250 nan 0.000 0.432 319 T N 1.627 116.228 114.554 0.078 0.000 3.193 319 T HA 0.665 5.016 4.350 0.001 0.000 0.332 319 T C -1.684 173.035 174.700 0.032 0.000 1.208 319 T CA -0.724 61.343 62.100 -0.055 0.000 1.080 319 T CB 0.343 69.164 68.868 -0.077 0.000 1.180 319 T HN 0.467 nan 8.240 nan 0.000 0.469 320 F N 1.101 120.952 119.950 -0.165 0.000 2.726 320 F HA 0.811 5.339 4.527 0.002 0.000 0.324 320 F C -0.622 175.062 175.800 -0.193 0.000 1.140 320 F CA -1.284 56.581 58.000 -0.226 0.000 0.964 320 F CB 1.266 39.937 39.000 -0.549 0.000 1.399 320 F HN 0.582 nan 8.300 nan 0.000 0.491 321 Q N 0.530 120.378 119.800 0.079 0.000 2.297 321 Q HA 0.820 5.161 4.340 0.001 0.000 0.269 321 Q C -1.721 174.357 176.000 0.129 0.000 1.051 321 Q CA -1.306 54.515 55.803 0.031 0.000 0.869 321 Q CB 2.928 31.699 28.738 0.055 0.000 1.346 321 Q HN 0.645 nan 8.270 nan 0.000 0.457 322 V N 1.725 121.687 119.914 0.080 0.000 2.671 322 V HA 0.115 4.236 4.120 0.001 0.000 0.292 322 V C -1.479 174.663 176.094 0.081 0.000 1.115 322 V CA -1.191 61.182 62.300 0.122 0.000 0.918 322 V CB 1.598 33.516 31.823 0.159 0.000 1.036 322 V HN 0.822 nan 8.190 nan 0.000 0.445 323 D N 2.120 122.575 120.400 0.092 0.000 2.317 323 D HA 0.385 5.026 4.640 0.001 0.000 0.252 323 D C 0.660 177.028 176.300 0.114 0.000 1.174 323 D CA -0.153 53.901 54.000 0.089 0.000 0.866 323 D CB 1.433 42.289 40.800 0.094 0.000 1.127 323 D HN 0.642 nan 8.370 nan 0.000 0.467 324 T N -1.441 113.151 114.554 0.062 0.000 2.882 324 T HA 0.512 4.862 4.350 0.001 0.000 0.287 324 T C 0.609 175.270 174.700 -0.065 0.000 1.014 324 T CA -0.935 61.170 62.100 0.008 0.000 1.049 324 T CB 0.913 69.754 68.868 -0.045 0.000 1.001 324 T HN 0.583 nan 8.240 nan 0.000 0.525 325 A N 2.756 125.402 122.820 -0.290 0.000 2.553 325 A HA 0.409 4.730 4.320 0.001 0.000 0.258 325 A C 0.967 178.079 177.584 -0.786 0.000 1.069 325 A CA -0.087 51.274 52.037 -1.127 0.000 0.767 325 A CB -0.993 17.398 19.000 -1.016 0.000 0.997 325 A HN 1.309 nan 8.150 nan 0.000 0.512 326 S N 2.737 118.032 115.700 -0.676 0.000 2.411 326 S HA 0.474 4.944 4.470 0.001 0.000 0.294 326 S C -0.321 174.147 174.600 -0.221 0.000 1.115 326 S CA -0.751 57.312 58.200 -0.230 0.000 1.071 326 S CB 0.895 64.113 63.200 0.030 0.000 0.967 326 S HN 0.648 nan 8.310 nan 0.000 0.488 327 V N 5.250 125.044 119.914 -0.200 0.000 2.408 327 V HA 0.303 4.424 4.120 0.001 0.000 0.267 327 V C -2.063 173.996 176.094 -0.058 0.000 1.047 327 V CA -1.834 60.392 62.300 -0.124 0.000 0.937 327 V CB 0.150 31.895 31.823 -0.130 0.000 0.999 327 V HN 0.741 nan 8.190 nan 0.000 0.472 328 P HA -0.159 nan 4.420 nan 0.000 0.255 328 P C -0.174 177.091 177.300 -0.057 0.000 1.151 328 P CA 0.467 63.548 63.100 -0.032 0.000 0.767 328 P CB -0.154 31.532 31.700 -0.024 0.000 0.736 329 Y N 4.765 124.841 120.300 -0.372 0.000 2.816 329 Y HA 0.003 4.553 4.550 0.001 0.000 0.373 329 Y C 0.398 176.128 175.900 -0.283 0.000 1.341 329 Y CA -0.059 57.770 58.100 -0.451 0.000 1.821 329 Y CB -0.333 37.600 38.460 -0.877 0.000 1.349 329 Y HN 0.237 nan 8.280 nan 0.000 0.479 333 P HA -0.329 nan 4.420 nan 0.000 0.225 333 P C 1.732 179.046 177.300 0.024 0.000 1.154 333 P CA 2.845 65.967 63.100 0.036 0.000 0.933 333 P CB 0.163 31.885 31.700 0.037 0.000 0.790 334 G N -0.565 108.246 108.800 0.017 0.000 2.480 334 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 334 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 334 G C 0.829 175.736 174.900 0.011 0.000 1.200 334 G CA 0.943 46.050 45.100 0.013 0.000 0.782 334 G HN 0.470 nan 8.290 nan 0.000 0.554 335 Q N -1.029 118.775 119.800 0.007 0.000 2.177 335 Q HA 0.627 4.967 4.340 0.001 0.000 0.183 335 Q C -1.358 174.641 176.000 -0.001 0.000 1.040 335 Q CA -0.754 55.051 55.803 0.004 0.000 1.089 335 Q CB 1.673 30.411 28.738 -0.000 0.000 1.130 335 Q HN 0.100 nan 8.270 nan 0.000 0.575 336 V N 0.835 120.751 119.914 0.003 0.000 2.671 336 V HA 0.294 4.415 4.120 0.001 0.000 0.292 336 V C -0.997 175.125 176.094 0.046 0.000 1.115 336 V CA -0.849 61.455 62.300 0.007 0.000 0.918 336 V CB 1.480 33.314 31.823 0.018 0.000 1.036 336 V HN 0.716 nan 8.190 nan 0.000 0.445 337 R N 3.849 124.335 120.500 -0.022 0.000 2.543 337 R HA 0.862 5.203 4.340 0.001 0.000 0.268 337 R C -0.774 175.622 176.300 0.160 0.000 1.067 337 R CA -0.630 55.466 56.100 -0.006 0.000 1.142 337 R CB 0.961 31.173 30.300 -0.147 0.000 1.110 337 R HN 0.789 nan 8.270 nan 0.000 0.549 338 Y N -2.710 117.617 120.300 0.045 0.000 2.677 338 Y HA 0.516 5.066 4.550 0.002 0.000 0.334 338 Y C -1.961 173.978 175.900 0.065 0.000 1.196 338 Y CA -1.481 56.676 58.100 0.095 0.000 1.059 338 Y CB 1.599 40.074 38.460 0.025 0.000 1.315 338 Y HN 0.405 nan 8.280 nan 0.000 0.455 339 K N 2.870 123.371 120.400 0.169 0.000 2.482 339 K HA 0.638 4.959 4.320 0.001 0.000 0.251 339 K C -1.854 174.849 176.600 0.170 0.000 0.936 339 K CA -0.841 55.471 56.287 0.043 0.000 0.791 339 K CB 2.849 35.330 32.500 -0.033 0.000 1.213 339 K HN 0.679 nan 8.250 nan 0.000 0.428 340 L N 3.544 124.851 121.223 0.140 0.000 2.372 340 L HA 0.458 4.799 4.340 0.001 0.000 0.273 340 L C -0.778 176.089 176.870 -0.004 0.000 0.989 340 L CA -1.063 53.838 54.840 0.102 0.000 0.841 340 L CB 1.845 43.990 42.059 0.144 0.000 1.225 340 L HN 0.394 nan 8.230 nan 0.000 0.414 341 V N 1.453 121.321 119.914 -0.078 0.000 2.815 341 V HA 0.798 4.918 4.120 0.001 0.000 0.314 341 V C -0.058 175.855 176.094 -0.301 0.000 1.064 341 V CA -0.730 61.433 62.300 -0.228 0.000 0.952 341 V CB 1.813 33.413 31.823 -0.372 0.000 1.020 341 V HN 0.817 nan 8.190 nan 0.000 0.439 342 S N 1.325 116.793 115.700 -0.387 0.000 2.584 342 S HA 0.789 5.260 4.470 0.001 0.000 0.282 342 S C -0.466 173.901 174.600 -0.387 0.000 1.138 342 S CA 0.235 58.162 58.200 -0.455 0.000 0.987 342 S CB 1.166 64.236 63.200 -0.218 0.000 1.137 342 S HN 1.645 nan 8.310 nan 0.000 0.457 343 G N 3.078 111.514 108.800 -0.608 0.000 3.255 343 G HA2 0.833 4.794 3.960 0.001 0.000 0.161 343 G HA3 0.833 4.794 3.960 0.001 0.000 0.161 343 G C -1.171 173.815 174.900 0.144 0.000 1.173 343 G CA -0.567 44.474 45.100 -0.098 0.000 1.106 343 G HN 1.187 nan 8.290 nan 0.000 0.650 344 R N -0.807 120.044 120.500 0.585 0.000 2.690 344 R HA 0.595 4.936 4.340 0.001 0.000 0.269 344 R C -0.967 175.622 176.300 0.481 0.000 1.037 344 R CA -0.635 55.828 56.100 0.604 0.000 0.877 344 R CB 0.881 31.361 30.300 0.299 0.000 1.255 344 R HN 0.489 nan 8.270 nan 0.000 0.467 345 S N 0.626 116.435 115.700 0.181 0.000 2.584 345 S HA 0.276 4.747 4.470 0.001 0.000 0.270 345 S C -0.015 174.626 174.600 0.068 0.000 1.346 345 S CA -0.562 57.671 58.200 0.055 0.000 1.018 345 S CB 0.763 63.842 63.200 -0.201 0.000 0.899 345 S HN 0.552 nan 8.310 nan 0.000 0.542 355 P HA 0.395 nan 4.420 nan 0.000 0.269 355 P C 0.377 177.775 177.300 0.163 0.000 1.252 355 P CA -0.339 62.819 63.100 0.097 0.000 0.780 355 P CB 0.904 32.649 31.700 0.074 0.000 0.829 356 V N 5.283 125.313 119.914 0.192 0.000 2.953 356 V HA 0.112 4.232 4.120 0.001 0.000 0.304 356 V C 0.368 176.682 176.094 0.368 0.000 1.138 356 V CA 1.013 63.464 62.300 0.253 0.000 1.266 356 V CB -0.951 30.964 31.823 0.154 0.000 0.923 356 V HN 0.651 nan 8.190 nan 0.000 0.505 357 F N 1.944 121.931 119.950 0.061 0.000 2.680 357 F HA 0.736 5.264 4.527 0.001 0.000 0.315 357 F C -0.666 175.166 175.800 0.054 0.000 1.099 357 F CA -0.684 57.350 58.000 0.057 0.000 1.033 357 F CB 0.486 39.526 39.000 0.067 0.000 1.285 357 F HN 0.681 nan 8.300 nan 0.000 0.457 358 A N 2.075 124.759 122.820 -0.226 0.000 2.387 358 A HA 0.965 5.286 4.320 0.001 0.000 0.303 358 A C -0.652 176.866 177.584 -0.110 0.000 1.145 358 A CA -0.414 51.434 52.037 -0.314 0.000 0.801 358 A CB 1.918 20.834 19.000 -0.140 0.000 1.342 358 A HN 1.420 nan 8.150 nan 0.000 0.440 359 T N -1.544 112.961 114.554 -0.081 0.000 2.786 359 T HA 0.661 5.012 4.350 0.001 0.000 0.316 359 T C -0.529 174.229 174.700 0.097 0.000 1.503 359 T CA 0.306 62.460 62.100 0.089 0.000 1.019 359 T CB 1.369 70.385 68.868 0.247 0.000 1.415 359 T HN 2.122 nan 8.240 nan 0.000 0.496 360 G N 0.891 109.804 108.800 0.187 0.000 2.684 360 G HA2 0.759 4.720 3.960 0.001 0.000 0.290 360 G HA3 0.759 4.720 3.960 0.001 0.000 0.290 360 G C -2.016 172.997 174.900 0.187 0.000 1.425 360 G CA -0.801 44.396 45.100 0.162 0.000 0.822 360 G HN 0.981 nan 8.290 nan 0.000 0.482 361 E N -1.463 118.828 120.200 0.151 0.000 2.478 361 E HA 0.597 4.947 4.350 0.001 0.000 0.293 361 E C -0.975 175.781 176.600 0.261 0.000 1.011 361 E CA -1.030 55.447 56.400 0.127 0.000 0.834 361 E CB 1.413 31.084 29.700 -0.047 0.000 1.226 361 E HN 1.409 nan 8.360 nan 0.000 0.419 362 A N 1.319 124.348 122.820 0.348 0.000 2.594 362 A HA 0.784 5.105 4.320 0.001 0.000 0.295 362 A C -1.211 176.563 177.584 0.317 0.000 1.071 362 A CA -0.679 51.581 52.037 0.371 0.000 0.685 362 A CB 2.385 21.518 19.000 0.222 0.000 1.285 362 A HN 0.435 nan 8.150 nan 0.000 0.405 363 S N 0.399 116.058 115.700 -0.069 0.000 2.252 363 S HA 0.480 4.951 4.470 0.001 0.000 0.187 363 S C -0.309 174.225 174.600 -0.109 0.000 1.587 363 S CA 0.235 58.309 58.200 -0.210 0.000 1.215 363 S CB -0.725 61.924 63.200 -0.919 0.000 1.085 363 S HN 1.712 nan 8.310 nan 0.000 0.466 364 W N 2.201 123.507 121.300 0.010 0.000 2.308 364 W HA 0.595 5.255 4.660 0.001 0.000 0.324 364 W C 0.507 177.051 176.519 0.042 0.000 1.387 364 W CA -0.708 56.648 57.345 0.019 0.000 1.250 364 W CB -0.238 29.241 29.460 0.033 0.000 1.257 364 W HN 0.940 nan 8.180 nan 0.000 0.554 365 G N 2.358 111.177 108.800 0.032 0.000 2.389 365 G HA2 0.628 4.589 3.960 0.001 0.000 0.328 365 G HA3 0.628 4.589 3.960 0.001 0.000 0.328 365 G C -0.162 174.786 174.900 0.079 0.000 1.133 365 G CA -0.832 44.308 45.100 0.067 0.000 0.891 365 G HN 0.922 nan 8.290 nan 0.000 0.485 370 W N 0.157 121.525 121.300 0.112 0.000 2.761 370 W HA 0.805 5.466 4.660 0.001 0.000 0.340 370 W C 0.158 176.742 176.519 0.108 0.000 1.072 370 W CA -0.186 57.249 57.345 0.151 0.000 1.215 370 W CB 2.592 32.116 29.460 0.108 0.000 1.420 370 W HN 0.236 nan 8.180 nan 0.000 0.519 371 S N 2.008 117.916 115.700 0.347 0.000 2.627 371 S HA 0.797 5.267 4.470 0.001 0.000 0.283 371 S C -1.377 173.392 174.600 0.283 0.000 1.127 371 S CA -0.924 57.430 58.200 0.257 0.000 0.863 371 S CB 1.553 64.851 63.200 0.162 0.000 1.121 371 S HN 0.370 nan 8.310 nan 0.000 0.479 372 L N 0.064 121.409 121.223 0.204 0.000 2.408 372 L HA 0.935 5.276 4.340 0.001 0.000 0.268 372 L C -0.935 176.027 176.870 0.154 0.000 0.986 372 L CA -0.809 54.095 54.840 0.107 0.000 0.820 372 L CB 0.337 42.437 42.059 0.067 0.000 1.303 372 L HN 0.804 nan 8.230 nan 0.000 0.411 376 A N -0.222 122.968 122.820 0.617 0.000 2.594 376 A HA 0.813 5.134 4.320 0.001 0.000 0.296 376 A C -1.299 176.532 177.584 0.411 0.000 1.056 376 A CA -0.481 51.899 52.037 0.572 0.000 0.693 376 A CB 1.575 20.731 19.000 0.259 0.000 1.278 376 A HN 1.870 nan 8.150 nan 0.000 0.408 377 V N 1.598 121.517 119.914 0.008 0.000 2.448 377 V HA 0.554 4.675 4.120 0.001 0.000 0.295 377 V C -0.458 175.618 176.094 -0.030 0.000 1.025 377 V CA -0.378 61.867 62.300 -0.093 0.000 0.859 377 V CB 1.296 32.887 31.823 -0.387 0.000 0.988 377 V HN 0.695 nan 8.190 nan 0.000 0.431 378 L N 4.392 125.665 121.223 0.084 0.000 2.301 378 L HA 0.772 5.113 4.340 0.001 0.000 0.278 378 L C 0.370 177.319 176.870 0.133 0.000 1.022 378 L CA -0.326 54.555 54.840 0.069 0.000 0.854 378 L CB 1.442 43.544 42.059 0.073 0.000 1.226 378 L HN 0.810 nan 8.230 nan 0.000 0.429 379 A N 2.334 125.185 122.820 0.051 0.000 3.045 379 A HA 0.599 4.919 4.320 0.001 0.000 0.244 379 A C 0.914 178.499 177.584 0.003 0.000 0.917 379 A CA 0.155 52.221 52.037 0.049 0.000 1.075 379 A CB 0.230 19.195 19.000 -0.058 0.000 1.202 379 A HN 0.902 nan 8.150 nan 0.000 0.486 380 G N 1.101 109.918 108.800 0.030 0.000 2.793 380 G HA2 -0.437 3.524 3.960 0.001 0.000 0.334 380 G HA3 -0.437 3.524 3.960 0.001 0.000 0.334 380 G C 0.880 175.801 174.900 0.035 0.000 1.186 380 G CA 0.999 46.124 45.100 0.042 0.000 0.960 380 G HN 0.412 nan 8.290 nan 0.000 0.562 381 D N -0.126 120.318 120.400 0.074 0.000 2.378 381 D HA 0.120 4.761 4.640 0.001 0.000 0.222 381 D C 0.472 176.815 176.300 0.071 0.000 0.980 381 D CA 0.832 54.909 54.000 0.129 0.000 0.907 381 D CB 0.057 41.009 40.800 0.253 0.000 0.899 381 D HN 0.288 nan 8.370 nan 0.000 0.527 382 Y N 0.806 120.911 120.300 -0.324 0.000 2.468 382 Y HA 0.387 4.938 4.550 0.001 0.000 0.342 382 Y C -0.594 175.138 175.900 -0.280 0.000 1.021 382 Y CA -0.943 56.856 58.100 -0.501 0.000 1.079 382 Y CB 1.151 38.991 38.460 -1.033 0.000 1.226 382 Y HN -0.224 nan 8.280 nan 0.000 0.460 383 N N 2.790 121.004 118.700 -0.811 0.000 2.745 383 N HA 0.712 5.452 4.740 0.001 0.000 0.256 383 N C -2.132 172.965 175.510 -0.688 0.000 1.268 383 N CA -0.777 51.918 53.050 -0.592 0.000 0.887 383 N CB 1.942 40.283 38.487 -0.245 0.000 1.575 383 N HN 0.685 nan 8.380 nan 0.000 0.496 384 A N 1.112 123.673 122.820 -0.432 0.000 2.513 384 A HA 0.591 4.912 4.320 0.001 0.000 0.296 384 A C -1.531 176.050 177.584 -0.004 0.000 1.052 384 A CA -0.590 51.299 52.037 -0.247 0.000 0.714 384 A CB 1.278 20.084 19.000 -0.322 0.000 1.279 384 A HN 0.613 nan 8.150 nan 0.000 0.397 385 L N 1.920 123.199 121.223 0.092 0.000 2.331 385 L HA 1.024 5.365 4.340 0.001 0.000 0.268 385 L C 0.036 177.048 176.870 0.238 0.000 1.015 385 L CA -0.148 54.792 54.840 0.166 0.000 0.807 385 L CB 1.917 44.031 42.059 0.091 0.000 1.293 385 L HN 1.566 nan 8.230 nan 0.000 0.451 386 A N 1.579 124.519 122.820 0.200 0.000 2.597 386 A HA 0.869 5.190 4.320 0.001 0.000 0.292 386 A C -1.750 175.870 177.584 0.060 0.000 1.057 386 A CA -0.007 52.118 52.037 0.147 0.000 0.674 386 A CB 1.084 20.199 19.000 0.191 0.000 1.278 386 A HN 1.361 nan 8.150 nan 0.000 0.416 387 A N -0.446 122.379 122.820 0.008 0.000 2.604 387 A HA 1.025 5.346 4.320 0.001 0.000 0.295 387 A C -0.145 177.313 177.584 -0.210 0.000 1.067 387 A CA 0.182 52.167 52.037 -0.087 0.000 0.683 387 A CB 1.123 20.093 19.000 -0.051 0.000 1.281 387 A HN 2.731 nan 8.150 nan 0.000 0.407 388 G N -1.180 107.294 108.800 -0.542 0.000 2.489 388 G HA2 0.958 4.919 3.960 0.001 0.000 0.305 388 G HA3 0.958 4.919 3.960 0.001 0.000 0.305 388 G C -0.922 173.449 174.900 -0.882 0.000 1.311 388 G CA 0.310 44.993 45.100 -0.695 0.000 0.813 388 G HN 2.413 nan 8.290 nan 0.000 0.480 389 A N -1.791 120.782 122.820 -0.412 0.000 2.599 389 A HA 0.922 5.243 4.320 0.001 0.000 0.294 389 A C -0.455 177.233 177.584 0.174 0.000 1.055 389 A CA 0.220 52.265 52.037 0.013 0.000 0.683 389 A CB 1.442 20.548 19.000 0.178 0.000 1.278 389 A HN 2.309 nan 8.150 nan 0.000 0.412 390 G N -0.284 108.615 108.800 0.166 0.000 2.662 390 G HA2 0.619 4.580 3.960 0.001 0.000 0.302 390 G HA3 0.619 4.580 3.960 0.001 0.000 0.302 390 G C -1.165 173.608 174.900 -0.212 0.000 1.389 390 G CA -0.331 44.737 45.100 -0.053 0.000 0.998 390 G HN 1.837 nan 8.290 nan 0.000 0.502 391 W N 2.841 123.778 121.300 -0.604 0.000 2.471 391 W HA 0.660 5.320 4.660 0.001 0.000 0.318 391 W C -0.983 175.321 176.519 -0.360 0.000 1.034 391 W CA -2.258 54.631 57.345 -0.761 0.000 1.224 391 W CB 1.475 29.958 29.460 -1.628 0.000 1.335 391 W HN 0.447 nan 8.180 nan 0.000 0.452 392 D N 4.548 124.979 120.400 0.051 0.000 2.339 392 D HA 0.008 4.649 4.640 0.001 0.000 0.256 392 D C 0.245 176.677 176.300 0.220 0.000 1.214 392 D CA 0.099 54.134 54.000 0.058 0.000 0.877 392 D CB 1.294 42.119 40.800 0.041 0.000 1.111 392 D HN 0.716 nan 8.370 nan 0.000 0.478 393 L N 3.208 124.539 121.223 0.180 0.000 2.375 393 L HA 0.271 4.612 4.340 0.001 0.000 0.215 393 L C 1.347 178.305 176.870 0.146 0.000 1.108 393 L CA 0.849 55.859 54.840 0.283 0.000 0.830 393 L CB -0.288 41.931 42.059 0.268 0.000 0.959 393 L HN 0.794 nan 8.230 nan 0.000 0.457 394 G N -1.265 107.586 108.800 0.085 0.000 2.225 394 G HA2 -0.093 3.868 3.960 0.001 0.000 0.203 394 G HA3 -0.093 3.868 3.960 0.001 0.000 0.203 394 G C -0.797 174.124 174.900 0.035 0.000 1.335 394 G CA -0.330 44.803 45.100 0.056 0.000 1.183 394 G HN -0.151 nan 8.290 nan 0.000 0.488 399 L N 2.148 123.155 121.223 -0.359 0.000 2.549 399 L HA 0.811 5.151 4.340 0.001 0.000 0.259 399 L C -0.784 175.896 176.870 -0.315 0.000 0.934 399 L CA -0.018 54.565 54.840 -0.428 0.000 0.865 399 L CB 2.158 43.712 42.059 -0.841 0.000 1.352 399 L HN 0.984 nan 8.230 nan 0.000 0.410 400 S N 3.407 119.009 115.700 -0.162 0.000 2.632 400 S HA 1.029 5.500 4.470 0.001 0.000 0.289 400 S C -1.114 173.488 174.600 0.004 0.000 1.115 400 S CA 0.006 58.195 58.200 -0.019 0.000 0.889 400 S CB 2.253 65.505 63.200 0.086 0.000 1.116 400 S HN 1.500 nan 8.310 nan 0.000 0.486 401 A N 1.935 124.810 122.820 0.092 0.000 2.500 401 A HA 0.601 4.922 4.320 0.001 0.000 0.288 401 A C -1.986 175.649 177.584 0.085 0.000 1.045 401 A CA -0.594 51.486 52.037 0.071 0.000 0.830 401 A CB 0.992 20.006 19.000 0.024 0.000 1.337 401 A HN 1.038 nan 8.150 nan 0.000 0.400 402 D N 2.213 122.674 120.400 0.103 0.000 2.936 402 D HA 0.385 5.026 4.640 0.001 0.000 0.238 402 D C -1.024 175.314 176.300 0.064 0.000 1.248 402 D CA -0.370 53.677 54.000 0.078 0.000 0.903 402 D CB 1.083 41.991 40.800 0.180 0.000 1.544 402 D HN 0.231 nan 8.370 nan 0.000 0.543 403 I N 1.937 122.529 120.570 0.036 0.000 2.315 403 I HA 0.256 4.427 4.170 0.001 0.000 0.291 403 I C 0.427 176.561 176.117 0.029 0.000 1.006 403 I CA -0.023 61.295 61.300 0.029 0.000 1.265 403 I CB 1.220 39.239 38.000 0.031 0.000 1.387 403 I HN 0.580 nan 8.210 nan 0.000 0.475 404 T N 5.029 119.583 114.554 -0.001 0.000 2.823 404 T HA 0.749 5.100 4.350 0.001 0.000 0.279 404 T C -0.423 174.240 174.700 -0.061 0.000 0.998 404 T CA -0.284 61.837 62.100 0.035 0.000 0.994 404 T CB 1.504 70.463 68.868 0.153 0.000 0.960 404 T HN 0.751 nan 8.240 nan 0.000 0.448 405 Q N 1.848 121.681 119.800 0.054 0.000 2.387 405 Q HA 0.787 5.127 4.340 0.001 0.000 0.273 405 Q C -0.033 176.073 176.000 0.178 0.000 1.089 405 Q CA -0.719 55.137 55.803 0.089 0.000 0.824 405 Q CB 1.744 30.527 28.738 0.075 0.000 1.367 405 Q HN 1.292 nan 8.270 nan 0.000 0.443 406 S N -1.087 114.769 115.700 0.260 0.000 2.677 406 S HA 0.901 5.371 4.470 0.001 0.000 0.304 406 S C -0.743 173.873 174.600 0.028 0.000 1.108 406 S CA -0.668 57.605 58.200 0.122 0.000 0.944 406 S CB 1.790 65.121 63.200 0.218 0.000 1.127 406 S HN 1.328 nan 8.310 nan 0.000 0.511 407 V N 0.626 120.455 119.914 -0.142 0.000 2.674 407 V HA 0.649 4.770 4.120 0.001 0.000 0.279 407 V C -0.387 175.684 176.094 -0.039 0.000 1.051 407 V CA -0.394 61.881 62.300 -0.042 0.000 0.912 407 V CB 0.889 32.689 31.823 -0.039 0.000 1.044 407 V HN 1.288 nan 8.190 nan 0.000 0.464 408 A N 5.347 128.283 122.820 0.194 0.000 2.317 408 A HA 0.975 5.296 4.320 0.001 0.000 0.327 408 A C 0.024 177.864 177.584 0.425 0.000 1.178 408 A CA -0.764 51.476 52.037 0.339 0.000 0.817 408 A CB 1.056 20.357 19.000 0.502 0.000 1.189 408 A HN 0.905 nan 8.150 nan 0.000 0.489 409 R N 3.053 123.753 120.500 0.333 0.000 2.521 409 R HA 0.549 4.890 4.340 0.001 0.000 0.295 409 R C -1.606 174.857 176.300 0.272 0.000 1.183 409 R CA -0.393 55.875 56.100 0.281 0.000 0.957 409 R CB 0.389 30.776 30.300 0.145 0.000 1.171 409 R HN 0.527 nan 8.270 nan 0.000 0.494 410 I N 1.681 122.449 120.570 0.331 0.000 2.519 410 I HA 0.055 4.226 4.170 0.001 0.000 0.287 410 I C 0.910 177.108 176.117 0.135 0.000 1.047 410 I CA -0.411 61.024 61.300 0.225 0.000 1.381 410 I CB 1.254 39.396 38.000 0.237 0.000 1.417 410 I HN 0.659 nan 8.210 nan 0.000 0.540 411 E N 5.358 125.609 120.200 0.085 0.000 1.855 411 E HA 0.294 4.645 4.350 0.001 0.000 0.259 411 E C 0.088 176.710 176.600 0.038 0.000 1.229 411 E CA 0.078 56.508 56.400 0.050 0.000 1.042 411 E CB -0.376 29.343 29.700 0.032 0.000 1.079 411 E HN 0.846 nan 8.360 nan 0.000 0.434 415 T N -1.144 113.159 114.554 -0.418 0.000 2.906 415 T HA 0.811 5.161 4.350 0.001 0.000 0.295 415 T C -1.005 173.487 174.700 -0.348 0.000 1.061 415 T CA -0.607 61.358 62.100 -0.225 0.000 1.000 415 T CB 1.401 70.258 68.868 -0.018 0.000 1.103 415 T HN 0.928 nan 8.240 nan 0.000 0.486 416 F N 1.184 121.169 119.950 0.058 0.000 2.366 416 F HA 0.483 5.011 4.527 0.002 0.000 0.357 416 F C 0.814 176.654 175.800 0.067 0.000 1.107 416 F CA -1.265 56.768 58.000 0.055 0.000 1.208 416 F CB 0.561 39.608 39.000 0.077 0.000 1.464 416 F HN 0.680 nan 8.300 nan 0.000 0.501 417 Q N 1.278 121.182 119.800 0.173 0.000 2.614 417 Q HA 0.502 4.843 4.340 0.001 0.000 0.244 417 Q C 0.324 176.428 176.000 0.174 0.000 1.097 417 Q CA 0.699 56.585 55.803 0.138 0.000 0.986 417 Q CB 0.911 29.695 28.738 0.076 0.000 1.308 417 Q HN 0.948 nan 8.270 nan 0.000 0.546 418 G N 1.155 110.063 108.800 0.180 0.000 2.343 418 G HA2 0.218 4.179 3.960 0.001 0.000 0.298 418 G HA3 0.218 4.179 3.960 0.001 0.000 0.298 418 G C -2.012 173.041 174.900 0.255 0.000 1.644 418 G CA -0.423 44.817 45.100 0.233 0.000 0.958 418 G HN 0.653 nan 8.290 nan 0.000 0.702 419 K N -0.868 119.631 120.400 0.164 0.000 2.444 419 K HA 0.905 5.226 4.320 0.001 0.000 0.252 419 K C -0.460 176.040 176.600 -0.167 0.000 0.993 419 K CA -0.622 55.655 56.287 -0.016 0.000 0.847 419 K CB 2.288 34.814 32.500 0.043 0.000 1.340 419 K HN 1.214 nan 8.250 nan 0.000 0.446 420 S N -1.799 113.694 115.700 -0.344 0.000 2.537 420 S HA 0.722 5.193 4.470 0.001 0.000 0.270 420 S C -0.904 173.655 174.600 -0.069 0.000 1.142 420 S CA -0.876 57.186 58.200 -0.230 0.000 0.870 420 S CB 0.375 63.274 63.200 -0.502 0.000 1.112 420 S HN 0.931 nan 8.310 nan 0.000 0.466 421 W N 1.305 122.654 121.300 0.082 0.000 2.703 421 W HA 0.915 5.576 4.660 0.001 0.000 0.359 421 W C -0.118 176.471 176.519 0.116 0.000 1.168 421 W CA -0.890 56.523 57.345 0.114 0.000 1.177 421 W CB 0.554 30.120 29.460 0.176 0.000 1.434 421 W HN 1.207 nan 8.180 nan 0.000 0.618 422 R N 1.010 121.589 120.500 0.131 0.000 2.725 422 R HA 0.547 4.888 4.340 0.001 0.000 0.254 422 R C -1.948 174.428 176.300 0.126 0.000 1.076 422 R CA -0.468 55.709 56.100 0.128 0.000 0.940 422 R CB 0.700 31.059 30.300 0.098 0.000 1.260 422 R HN 0.935 nan 8.270 nan 0.000 0.466 439 A N 3.460 125.747 122.820 -0.889 0.000 2.969 439 A HA 0.638 4.958 4.320 0.001 0.000 0.303 439 A C -0.600 176.556 177.584 -0.714 0.000 1.198 439 A CA -0.019 51.616 52.037 -0.669 0.000 0.819 439 A CB 0.042 18.884 19.000 -0.264 0.000 1.385 439 A HN 1.534 nan 8.150 nan 0.000 0.479 440 G N 0.261 108.512 108.800 -0.915 0.000 2.353 440 G HA2 0.487 4.448 3.960 0.001 0.000 0.284 440 G HA3 0.487 4.448 3.960 0.001 0.000 0.284 440 G C -0.824 174.024 174.900 -0.085 0.000 1.172 440 G CA -0.295 44.574 45.100 -0.385 0.000 0.854 440 G HN 0.837 nan 8.290 nan 0.000 0.485 441 Y N 3.040 123.276 120.300 -0.107 0.000 2.376 441 Y HA 0.568 5.118 4.550 0.001 0.000 0.326 441 Y C 0.267 176.174 175.900 0.013 0.000 0.970 441 Y CA -1.130 56.946 58.100 -0.039 0.000 1.248 441 Y CB 1.079 39.516 38.460 -0.038 0.000 1.117 441 Y HN 0.556 nan 8.280 nan 0.000 0.476 442 R N 5.562 125.879 120.500 -0.304 0.000 2.474 442 R HA 0.488 4.829 4.340 0.001 0.000 0.295 442 R C -2.029 174.062 176.300 -0.349 0.000 0.980 442 R CA -0.617 55.372 56.100 -0.186 0.000 0.934 442 R CB 0.966 31.209 30.300 -0.096 0.000 1.101 442 R HN 0.671 nan 8.270 nan 0.000 0.469 443 F N 2.150 121.972 119.950 -0.213 0.000 2.493 443 F HA 0.456 4.984 4.527 0.001 0.000 0.329 443 F C -1.095 174.689 175.800 -0.028 0.000 1.126 443 F CA -0.250 57.666 58.000 -0.140 0.000 0.937 443 F CB 2.096 41.127 39.000 0.052 0.000 1.146 443 F HN 0.372 nan 8.300 nan 0.000 0.442 444 S N 4.773 119.985 115.700 -0.813 0.000 2.478 444 S HA 0.328 4.798 4.470 0.001 0.000 0.312 444 S C -0.669 173.817 174.600 -0.191 0.000 1.094 444 S CA -0.736 57.270 58.200 -0.323 0.000 1.081 444 S CB 1.277 64.444 63.200 -0.056 0.000 1.007 444 S HN 0.658 nan 8.310 nan 0.000 0.475 445 E N 1.514 121.814 120.200 0.166 0.000 2.349 445 E HA 0.303 4.654 4.350 0.001 0.000 0.265 445 E C 1.694 178.460 176.600 0.278 0.000 1.064 445 E CA -0.360 56.237 56.400 0.329 0.000 0.886 445 E CB 0.465 30.318 29.700 0.255 0.000 1.036 445 E HN 0.655 nan 8.360 nan 0.000 0.413 446 R N 2.771 123.150 120.500 -0.201 0.000 2.140 446 R HA -0.211 4.129 4.340 0.001 0.000 0.250 446 R C 1.117 177.302 176.300 -0.192 0.000 1.150 446 R CA 2.344 57.963 56.100 -0.802 0.000 0.966 446 R CB -1.092 28.623 30.300 -0.974 0.000 0.869 446 R HN 0.602 nan 8.270 nan 0.000 0.445 447 N N -1.210 117.495 118.700 0.009 0.000 2.291 447 N HA 0.099 4.840 4.740 0.001 0.000 0.244 447 N C -1.116 174.520 175.510 0.211 0.000 1.216 447 N CA -0.370 52.756 53.050 0.126 0.000 0.879 447 N CB 0.514 39.096 38.487 0.158 0.000 1.167 447 N HN 0.563 nan 8.380 nan 0.000 0.515 448 Y N 2.237 122.617 120.300 0.133 0.000 2.377 448 Y HA 0.274 4.825 4.550 0.001 0.000 0.330 448 Y C -0.286 175.698 175.900 0.140 0.000 1.108 448 Y CA 0.051 58.235 58.100 0.140 0.000 1.308 448 Y CB 0.386 38.926 38.460 0.133 0.000 1.216 448 Y HN -0.080 nan 8.280 nan 0.000 0.518 449 M N 5.028 124.277 119.600 -0.586 0.000 2.662 449 M HA 0.366 4.847 4.480 0.001 0.000 0.310 449 M C -0.368 175.500 176.300 -0.721 0.000 1.204 449 M CA -1.067 53.925 55.300 -0.514 0.000 0.891 449 M CB 2.352 34.837 32.600 -0.192 0.000 1.732 449 M HN 0.705 nan 8.290 nan 0.000 0.467 450 T N -1.400 112.877 114.554 -0.463 0.000 2.867 450 T HA 0.339 4.690 4.350 0.001 0.000 0.282 450 T C 1.123 175.547 174.700 -0.460 0.000 1.000 450 T CA -0.867 61.052 62.100 -0.302 0.000 1.042 450 T CB 1.213 70.017 68.868 -0.107 0.000 0.973 450 T HN 0.707 nan 8.240 nan 0.000 0.465 451 M N 0.930 120.128 119.600 -0.671 0.000 2.195 451 M HA -0.197 4.284 4.480 0.001 0.000 0.254 451 M C 1.993 177.812 176.300 -0.802 0.000 1.083 451 M CA 2.074 56.671 55.300 -1.171 0.000 1.069 451 M CB -1.009 30.581 32.600 -1.683 0.000 1.364 451 M HN 0.954 nan 8.290 nan 0.000 0.403 452 E N 0.161 120.089 120.200 -0.454 0.000 2.072 452 E HA -0.179 4.172 4.350 0.001 0.000 0.191 452 E C 1.821 178.270 176.600 -0.252 0.000 0.985 452 E CA 1.676 57.929 56.400 -0.245 0.000 0.801 452 E CB -0.152 29.517 29.700 -0.051 0.000 0.750 452 E HN 0.594 nan 8.360 nan 0.000 0.452 453 Q N -1.096 118.548 119.800 -0.260 0.000 2.046 453 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 453 Q C 2.121 177.938 176.000 -0.304 0.000 0.975 453 Q CA 1.609 57.268 55.803 -0.241 0.000 0.836 453 Q CB -0.419 28.197 28.738 -0.202 0.000 0.896 453 Q HN 0.526 nan 8.270 nan 0.000 0.428 454 Y N 0.924 120.904 120.300 -0.535 0.000 2.274 454 Y HA -0.177 4.374 4.550 0.001 0.000 0.290 454 Y C 1.713 177.339 175.900 -0.458 0.000 1.145 454 Y CA 0.950 58.722 58.100 -0.547 0.000 1.203 454 Y CB -0.027 37.964 38.460 -0.782 0.000 0.984 454 Y HN 0.012 nan 8.280 nan 0.000 0.533 455 L N 0.298 121.357 121.223 -0.275 0.000 2.056 455 L HA -0.218 4.123 4.340 0.001 0.000 0.207 455 L C 2.119 178.824 176.870 -0.276 0.000 1.078 455 L CA 1.180 55.857 54.840 -0.271 0.000 0.749 455 L CB -0.623 41.261 42.059 -0.291 0.000 0.901 455 L HN 0.343 nan 8.230 nan 0.000 0.433 456 N N 0.803 119.329 118.700 -0.290 0.000 2.051 456 N HA -0.137 4.604 4.740 0.001 0.000 0.192 456 N C 1.684 176.949 175.510 -0.409 0.000 1.049 456 N CA 1.594 54.482 53.050 -0.269 0.000 0.845 456 N CB -0.461 37.890 38.487 -0.226 0.000 1.031 456 N HN 0.217 nan 8.380 nan 0.000 0.425 457 A N 0.275 122.733 122.820 -0.603 0.000 2.292 457 A HA -0.067 4.253 4.320 0.001 0.000 0.209 457 A C 1.751 178.681 177.584 -1.090 0.000 1.209 457 A CA 0.915 52.276 52.037 -1.126 0.000 0.746 457 A CB -0.265 17.800 19.000 -1.558 0.000 0.764 457 A HN 0.168 nan 8.150 nan 0.000 0.492 458 R N -3.170 116.918 120.500 -0.687 0.000 2.526 458 R HA 0.208 4.549 4.340 0.001 0.000 0.346 458 R C -0.400 175.618 176.300 -0.470 0.000 0.926 458 R CA 0.267 56.000 56.100 -0.612 0.000 1.147 458 R CB 0.615 30.360 30.300 -0.926 0.000 1.629 458 R HN 0.543 nan 8.270 nan 0.000 0.516 459 Y N -1.420 118.668 120.300 -0.353 0.000 2.472 459 Y HA 0.325 4.876 4.550 0.002 0.000 0.283 459 Y C 1.244 177.037 175.900 -0.179 0.000 1.038 459 Y CA -0.034 57.932 58.100 -0.223 0.000 1.126 459 Y CB 0.899 39.243 38.460 -0.193 0.000 1.374 459 Y HN -0.200 nan 8.280 nan 0.000 0.576 460 R N 0.238 120.692 120.500 -0.078 0.000 2.543 460 R HA 0.193 4.534 4.340 0.001 0.000 0.323 460 R C 0.021 176.230 176.300 -0.151 0.000 1.002 460 R CA -0.067 55.975 56.100 -0.096 0.000 1.106 460 R CB 0.223 30.470 30.300 -0.089 0.000 1.280 460 R HN 0.050 nan 8.270 nan 0.000 0.549 461 N N 2.285 120.850 118.700 -0.225 0.000 2.716 461 N HA -0.202 4.539 4.740 0.001 0.000 0.250 461 N C -1.118 174.237 175.510 -0.259 0.000 1.033 461 N CA 1.230 54.127 53.050 -0.254 0.000 0.727 461 N CB -0.585 37.834 38.487 -0.113 0.000 0.950 461 N HN 0.347 nan 8.380 nan 0.000 0.541 462 D N 0.377 120.556 120.400 -0.369 0.000 2.438 462 D HA 0.158 4.799 4.640 0.001 0.000 0.257 462 D C -0.251 175.871 176.300 -0.298 0.000 1.148 462 D CA -0.413 53.445 54.000 -0.237 0.000 0.902 462 D CB -0.044 40.666 40.800 -0.150 0.000 1.062 462 D HN 0.120 nan 8.370 nan 0.000 0.518 463 Y N 1.276 121.510 120.300 -0.110 0.000 2.801 463 Y HA 0.105 4.656 4.550 0.002 0.000 0.340 463 Y C 2.123 177.991 175.900 -0.053 0.000 1.088 463 Y CA -0.406 57.630 58.100 -0.108 0.000 1.444 463 Y CB -0.108 38.284 38.460 -0.115 0.000 1.251 463 Y HN 0.263 nan 8.280 nan 0.000 0.522 464 S N -1.574 114.167 115.700 0.069 0.000 2.501 464 S HA 0.021 4.492 4.470 0.001 0.000 0.220 464 S C 0.750 175.364 174.600 0.023 0.000 0.997 464 S CA 0.158 58.386 58.200 0.048 0.000 0.919 464 S CB -0.140 63.062 63.200 0.004 0.000 0.778 464 S HN 0.175 nan 8.310 nan 0.000 0.523 465 S N 2.842 118.557 115.700 0.024 0.000 2.222 465 S HA 0.434 4.905 4.470 0.001 0.000 0.173 465 S C -0.707 174.002 174.600 0.182 0.000 1.466 465 S CA -0.752 57.444 58.200 -0.008 0.000 1.184 465 S CB 0.194 63.351 63.200 -0.072 0.000 1.168 465 S HN 0.192 nan 8.310 nan 0.000 0.475 466 R N 2.752 123.411 120.500 0.265 0.000 2.413 466 R HA 0.132 4.473 4.340 0.001 0.000 0.333 466 R C 0.369 176.893 176.300 0.372 0.000 1.074 466 R CA 0.003 56.353 56.100 0.417 0.000 0.982 466 R CB -0.826 29.841 30.300 0.611 0.000 0.981 466 R HN 0.598 nan 8.270 nan 0.000 0.452 467 E N 1.826 122.158 120.200 0.221 0.000 2.414 467 E HA 0.060 4.411 4.350 0.001 0.000 0.263 467 E C 0.898 177.255 176.600 -0.406 0.000 1.000 467 E CA 0.554 56.887 56.400 -0.113 0.000 0.914 467 E CB 0.712 30.384 29.700 -0.047 0.000 0.948 467 E HN 0.616 nan 8.360 nan 0.000 0.444 468 K N 3.548 123.491 120.400 -0.762 0.000 2.557 468 K HA 0.201 4.522 4.320 0.001 0.000 0.246 468 K C 0.408 176.524 176.600 -0.807 0.000 1.206 468 K CA 0.284 55.933 56.287 -1.063 0.000 0.820 468 K CB 0.114 31.767 32.500 -1.410 0.000 1.588 468 K HN 0.553 nan 8.250 nan 0.000 0.409 469 E N 0.116 119.973 120.200 -0.572 0.000 2.183 469 E HA 0.503 4.854 4.350 0.001 0.000 0.271 469 E C -1.088 175.273 176.600 -0.400 0.000 0.919 469 E CA -0.727 55.438 56.400 -0.392 0.000 0.781 469 E CB 1.871 31.478 29.700 -0.155 0.000 1.140 469 E HN 0.505 nan 8.360 nan 0.000 0.402 470 M N 2.251 121.591 119.600 -0.434 0.000 2.464 470 M HA 0.552 5.033 4.480 0.001 0.000 0.308 470 M C -2.061 174.087 176.300 -0.253 0.000 1.127 470 M CA -0.538 54.583 55.300 -0.298 0.000 0.913 470 M CB 1.561 34.023 32.600 -0.230 0.000 1.689 470 M HN 0.745 nan 8.290 nan 0.000 0.445 471 Y N 1.058 121.312 120.300 -0.077 0.000 2.344 471 Y HA 0.582 5.133 4.550 0.001 0.000 0.328 471 Y C -1.205 174.754 175.900 0.098 0.000 1.067 471 Y CA -0.770 57.368 58.100 0.063 0.000 1.247 471 Y CB 1.015 39.593 38.460 0.198 0.000 1.113 471 Y HN 0.803 nan 8.280 nan 0.000 0.465 472 T N 2.007 116.589 114.554 0.047 0.000 2.895 472 T HA 0.796 5.147 4.350 0.001 0.000 0.283 472 T C -1.084 173.654 174.700 0.064 0.000 1.014 472 T CA -0.292 61.864 62.100 0.094 0.000 1.037 472 T CB 0.929 69.863 68.868 0.110 0.000 1.006 472 T HN 1.107 nan 8.240 nan 0.000 0.468 473 V N 3.377 123.393 119.914 0.170 0.000 2.969 473 V HA 0.581 4.702 4.120 0.001 0.000 0.304 473 V C -0.606 175.587 176.094 0.166 0.000 1.192 473 V CA -0.900 61.470 62.300 0.118 0.000 0.962 473 V CB 2.606 34.472 31.823 0.071 0.000 1.045 473 V HN 1.044 nan 8.190 nan 0.000 0.428 474 T N 3.801 118.455 114.554 0.167 0.000 2.881 474 T HA 0.925 5.275 4.350 0.001 0.000 0.290 474 T C -0.253 174.496 174.700 0.083 0.000 1.000 474 T CA -0.210 61.966 62.100 0.127 0.000 0.978 474 T CB 1.474 70.432 68.868 0.149 0.000 0.997 474 T HN 1.117 nan 8.240 nan 0.000 0.443 489 Q N 4.485 124.238 119.800 -0.079 0.000 2.331 489 Q HA 0.625 4.966 4.340 0.001 0.000 0.267 489 Q C -2.190 173.848 176.000 0.063 0.000 1.006 489 Q CA -0.247 55.562 55.803 0.010 0.000 0.818 489 Q CB 1.826 30.560 28.738 -0.005 0.000 1.276 489 Q HN 0.551 nan 8.270 nan 0.000 0.450 490 Y N 1.677 121.989 120.300 0.020 0.000 2.442 490 Y HA 0.610 5.161 4.550 0.001 0.000 0.330 490 Y C -1.774 174.177 175.900 0.086 0.000 1.100 490 Y CA -0.376 57.765 58.100 0.068 0.000 1.034 490 Y CB 1.925 40.476 38.460 0.151 0.000 1.285 490 Y HN 0.628 nan 8.280 nan 0.000 0.440 491 S N 6.451 121.882 115.700 -0.449 0.000 2.706 491 S HA 0.423 4.893 4.470 0.001 0.000 0.270 491 S C -1.829 172.553 174.600 -0.362 0.000 1.163 491 S CA -0.786 57.252 58.200 -0.270 0.000 1.042 491 S CB 0.611 63.809 63.200 -0.005 0.000 1.079 491 S HN 0.884 nan 8.310 nan 0.000 0.474 492 R N 3.633 123.928 120.500 -0.341 0.000 2.338 492 R HA 0.506 4.847 4.340 0.001 0.000 0.317 492 R C -1.214 174.980 176.300 -0.177 0.000 0.968 492 R CA -0.565 55.393 56.100 -0.237 0.000 0.849 492 R CB 0.987 31.181 30.300 -0.175 0.000 1.128 492 R HN 0.482 nan 8.270 nan 0.000 0.448 493 Q N 3.179 122.868 119.800 -0.186 0.000 2.357 493 Q HA 0.194 4.534 4.340 0.001 0.000 0.266 493 Q C -0.988 174.730 176.000 -0.470 0.000 1.021 493 Q CA -0.334 55.252 55.803 -0.361 0.000 0.784 493 Q CB 2.119 30.621 28.738 -0.394 0.000 1.243 493 Q HN 0.826 nan 8.270 nan 0.000 0.465 494 T N 0.750 115.013 114.554 -0.485 0.000 2.799 494 T HA 0.655 5.006 4.350 0.001 0.000 0.286 494 T C -0.181 174.147 174.700 -0.619 0.000 0.973 494 T CA -0.281 61.584 62.100 -0.392 0.000 1.035 494 T CB 0.569 69.299 68.868 -0.230 0.000 0.932 494 T HN 0.252 nan 8.240 nan 0.000 0.469 495 Y N 0.560 120.724 120.300 -0.227 0.000 2.618 495 Y HA 0.495 5.046 4.550 0.001 0.000 0.326 495 Y C 0.841 176.571 175.900 -0.283 0.000 1.168 495 Y CA -1.401 56.534 58.100 -0.275 0.000 1.269 495 Y CB 0.978 39.379 38.460 -0.099 0.000 1.388 495 Y HN 0.731 nan 8.280 nan 0.000 0.528 496 W N -0.086 121.320 121.300 0.176 0.000 2.576 496 W HA 0.017 4.678 4.660 0.001 0.000 0.275 496 W C 0.444 177.019 176.519 0.093 0.000 1.241 496 W CA 0.777 58.183 57.345 0.102 0.000 1.328 496 W CB 0.185 29.691 29.460 0.076 0.000 1.092 496 W HN 0.594 nan 8.180 nan 0.000 0.586 497 D N -1.120 119.466 120.400 0.310 0.000 2.503 497 D HA 0.181 4.822 4.640 0.001 0.000 0.218 497 D C 0.221 176.565 176.300 0.074 0.000 1.183 497 D CA -0.093 54.010 54.000 0.173 0.000 0.827 497 D CB -0.338 40.548 40.800 0.144 0.000 1.034 497 D HN 0.199 nan 8.370 nan 0.000 0.510 498 I N -3.199 117.411 120.570 0.067 0.000 3.279 498 I HA 0.511 4.682 4.170 0.001 0.000 0.315 498 I C -1.318 174.837 176.117 0.063 0.000 1.225 498 I CA -1.502 59.790 61.300 -0.012 0.000 0.947 498 I CB 2.180 40.053 38.000 -0.212 0.000 1.293 498 I HN -0.397 nan 8.210 nan 0.000 0.468 499 R N 2.786 123.307 120.500 0.035 0.000 2.404 499 R HA 0.131 4.472 4.340 0.001 0.000 0.315 499 R C -0.217 176.158 176.300 0.124 0.000 1.032 499 R CA -0.329 55.811 56.100 0.066 0.000 0.992 499 R CB 0.466 30.789 30.300 0.039 0.000 0.959 499 R HN 0.605 nan 8.270 nan 0.000 0.428 500 K N 2.569 123.049 120.400 0.133 0.000 2.513 500 K HA -0.134 4.187 4.320 0.001 0.000 0.275 500 K C -0.483 176.190 176.600 0.122 0.000 1.025 500 K CA 0.796 57.161 56.287 0.129 0.000 1.125 500 K CB 0.493 33.015 32.500 0.037 0.000 0.843 500 K HN 0.341 nan 8.250 nan 0.000 0.486 501 T N 2.987 117.642 114.554 0.168 0.000 2.837 501 T HA 0.147 4.498 4.350 0.001 0.000 0.285 501 T C -1.345 173.379 174.700 0.041 0.000 0.984 501 T CA -0.674 61.503 62.100 0.129 0.000 1.049 501 T CB 0.848 69.838 68.868 0.204 0.000 0.947 501 T HN 0.740 nan 8.240 nan 0.000 0.472 502 D N 3.556 123.975 120.400 0.032 0.000 2.476 502 D HA 0.244 4.885 4.640 0.001 0.000 0.251 502 D C -1.764 174.534 176.300 -0.003 0.000 1.291 502 D CA -0.474 53.493 54.000 -0.054 0.000 0.939 502 D CB 0.438 41.196 40.800 -0.069 0.000 1.221 502 D HN 0.444 nan 8.370 nan 0.000 0.567 503 Y N 4.370 124.576 120.300 -0.157 0.000 2.352 503 Y HA 0.573 5.123 4.550 0.001 0.000 0.339 503 Y C -1.804 174.004 175.900 -0.155 0.000 0.992 503 Y CA -0.880 57.136 58.100 -0.141 0.000 1.100 503 Y CB 1.081 39.467 38.460 -0.123 0.000 1.192 503 Y HN 0.427 nan 8.280 nan 0.000 0.458 504 Y N 4.185 123.770 120.300 -1.191 0.000 2.480 504 Y HA 0.536 5.087 4.550 0.002 0.000 0.329 504 Y C -1.752 173.645 175.900 -0.838 0.000 1.127 504 Y CA -0.541 57.154 58.100 -0.675 0.000 1.037 504 Y CB 1.769 40.181 38.460 -0.080 0.000 1.320 504 Y HN 0.683 nan 8.280 nan 0.000 0.446 505 T N 5.297 119.217 114.554 -1.057 0.000 2.993 505 T HA 0.718 5.069 4.350 0.001 0.000 0.312 505 T C -2.366 171.907 174.700 -0.711 0.000 1.115 505 T CA -0.465 61.111 62.100 -0.873 0.000 1.027 505 T CB 1.258 69.796 68.868 -0.551 0.000 1.116 505 T HN 0.682 nan 8.240 nan 0.000 0.464 506 V N 3.606 123.161 119.914 -0.598 0.000 2.577 506 V HA 0.750 4.871 4.120 0.001 0.000 0.294 506 V C 0.412 176.372 176.094 -0.224 0.000 1.052 506 V CA -0.569 61.507 62.300 -0.373 0.000 0.891 506 V CB 1.192 32.808 31.823 -0.346 0.000 1.017 506 V HN 1.252 nan 8.190 nan 0.000 0.436 507 S N 3.030 118.627 115.700 -0.172 0.000 2.565 507 S HA 0.960 5.431 4.470 0.001 0.000 0.290 507 S C -0.481 174.074 174.600 -0.075 0.000 1.150 507 S CA -0.602 57.530 58.200 -0.113 0.000 1.058 507 S CB 1.839 64.966 63.200 -0.120 0.000 1.032 507 S HN 0.559 nan 8.310 nan 0.000 0.510 523 G N 0.252 109.080 108.800 0.047 0.000 2.416 523 G HA2 0.754 4.715 3.960 0.001 0.000 0.324 523 G HA3 0.754 4.715 3.960 0.001 0.000 0.324 523 G C -1.547 173.397 174.900 0.072 0.000 1.194 523 G CA -0.493 44.644 45.100 0.062 0.000 0.922 523 G HN 0.685 nan 8.290 nan 0.000 0.467 524 L N 1.520 122.774 121.223 0.053 0.000 2.464 524 L HA 0.588 4.928 4.340 0.001 0.000 0.266 524 L C -0.533 176.357 176.870 0.033 0.000 0.965 524 L CA -0.570 54.300 54.840 0.051 0.000 0.833 524 L CB 2.423 44.497 42.059 0.025 0.000 1.296 524 L HN 0.576 nan 8.230 nan 0.000 0.405 525 S N 2.525 118.260 115.700 0.058 0.000 2.521 525 S HA 0.909 5.380 4.470 0.001 0.000 0.295 525 S C -0.839 173.758 174.600 -0.004 0.000 1.098 525 S CA -0.625 57.587 58.200 0.020 0.000 0.999 525 S CB 2.041 65.289 63.200 0.079 0.000 1.034 525 S HN 0.687 nan 8.310 nan 0.000 0.483 526 A N 1.895 124.661 122.820 -0.089 0.000 2.449 526 A HA 0.957 5.278 4.320 0.001 0.000 0.302 526 A C -0.520 176.916 177.584 -0.247 0.000 1.048 526 A CA -0.802 51.162 52.037 -0.121 0.000 0.708 526 A CB 1.460 20.376 19.000 -0.139 0.000 1.274 526 A HN 1.494 nan 8.150 nan 0.000 0.410 527 S N 1.007 116.604 115.700 -0.172 0.000 2.608 527 S HA 0.698 5.169 4.470 0.001 0.000 0.285 527 S C -1.032 173.520 174.600 -0.079 0.000 1.108 527 S CA -0.838 57.200 58.200 -0.270 0.000 0.858 527 S CB 1.038 64.087 63.200 -0.252 0.000 1.077 527 S HN 1.754 nan 8.310 nan 0.000 0.450 528 R N 0.505 120.930 120.500 -0.124 0.000 2.621 528 R HA 0.849 5.190 4.340 0.001 0.000 0.284 528 R C -0.535 175.775 176.300 0.017 0.000 0.998 528 R CA -0.344 55.755 56.100 -0.002 0.000 0.895 528 R CB 1.879 32.216 30.300 0.061 0.000 1.195 528 R HN 1.050 nan 8.270 nan 0.000 0.450 529 S N 1.884 117.693 115.700 0.183 0.000 2.874 529 S HA 0.661 5.132 4.470 0.001 0.000 0.318 529 S C -0.740 173.993 174.600 0.222 0.000 1.109 529 S CA -0.907 57.502 58.200 0.349 0.000 0.878 529 S CB 1.902 65.301 63.200 0.331 0.000 1.307 529 S HN 0.613 nan 8.310 nan 0.000 0.592 536 N N 1.400 120.154 118.700 0.091 0.000 2.525 536 N HA 0.562 5.303 4.740 0.001 0.000 0.288 536 N C -1.433 174.128 175.510 0.085 0.000 1.242 536 N CA -0.285 52.816 53.050 0.086 0.000 0.905 536 N CB 1.774 40.320 38.487 0.098 0.000 1.258 536 N HN 0.252 nan 8.380 nan 0.000 0.551 537 D N 0.229 120.676 120.400 0.077 0.000 2.966 537 D HA 0.259 4.900 4.640 0.001 0.000 0.222 537 D C -1.313 175.031 176.300 0.074 0.000 1.292 537 D CA -0.180 53.862 54.000 0.070 0.000 0.907 537 D CB 1.933 42.767 40.800 0.057 0.000 1.621 537 D HN 0.230 nan 8.370 nan 0.000 0.557 538 S N 0.160 115.906 115.700 0.076 0.000 2.570 538 S HA 0.927 5.398 4.470 0.001 0.000 0.286 538 S C -1.051 173.600 174.600 0.085 0.000 1.099 538 S CA -0.462 57.793 58.200 0.091 0.000 0.913 538 S CB 2.094 65.365 63.200 0.117 0.000 1.085 538 S HN 0.600 nan 8.310 nan 0.000 0.480 539 A N 1.684 124.566 122.820 0.104 0.000 2.566 539 A HA 0.881 5.202 4.320 0.001 0.000 0.292 539 A C -2.137 175.555 177.584 0.179 0.000 1.112 539 A CA -0.488 51.613 52.037 0.108 0.000 0.707 539 A CB 1.345 20.382 19.000 0.063 0.000 1.302 539 A HN 0.806 nan 8.150 nan 0.000 0.409 540 Y N -0.385 119.919 120.300 0.006 0.000 2.436 540 Y HA 0.557 5.108 4.550 0.001 0.000 0.327 540 Y C -1.699 174.204 175.900 0.006 0.000 1.138 540 Y CA -0.530 57.576 58.100 0.011 0.000 1.042 540 Y CB 1.819 40.288 38.460 0.015 0.000 1.302 540 Y HN 0.791 nan 8.280 nan 0.000 0.439 541 L N 5.771 126.942 121.223 -0.087 0.000 2.346 541 L HA 0.716 5.057 4.340 0.001 0.000 0.276 541 L C -1.123 175.766 176.870 0.033 0.000 1.006 541 L CA -0.585 54.259 54.840 0.007 0.000 0.817 541 L CB 1.663 43.697 42.059 -0.042 0.000 1.272 541 L HN 0.715 nan 8.230 nan 0.000 0.421 542 R N 4.998 125.577 120.500 0.132 0.000 2.513 542 R HA 0.858 5.199 4.340 0.001 0.000 0.301 542 R C -1.723 174.625 176.300 0.081 0.000 0.968 542 R CA -0.305 55.889 56.100 0.156 0.000 0.872 542 R CB 1.119 31.551 30.300 0.219 0.000 1.177 542 R HN 0.768 nan 8.270 nan 0.000 0.444 555 S N 0.282 115.956 115.700 -0.044 0.000 2.536 555 S HA 0.825 5.296 4.470 0.001 0.000 0.271 555 S C -0.212 174.238 174.600 -0.250 0.000 1.134 555 S CA -0.417 57.679 58.200 -0.173 0.000 0.897 555 S CB 1.899 65.026 63.200 -0.122 0.000 1.094 555 S HN 2.202 nan 8.310 nan 0.000 0.473 556 G N 0.551 109.119 108.800 -0.386 0.000 2.732 556 G HA2 0.597 4.558 3.960 0.001 0.000 0.295 556 G HA3 0.597 4.558 3.960 0.001 0.000 0.295 556 G C -1.336 173.338 174.900 -0.376 0.000 1.456 556 G CA -0.491 44.437 45.100 -0.286 0.000 1.050 556 G HN 0.614 nan 8.290 nan 0.000 0.525 557 S N 1.899 117.440 115.700 -0.265 0.000 2.672 557 S HA 0.593 5.064 4.470 0.001 0.000 0.291 557 S C -0.525 174.053 174.600 -0.037 0.000 1.145 557 S CA -0.637 57.459 58.200 -0.173 0.000 1.013 557 S CB 1.266 64.385 63.200 -0.136 0.000 1.017 557 S HN 0.607 nan 8.310 nan 0.000 0.487 558 M N 4.446 124.047 119.600 0.000 0.000 2.146 558 M HA 0.574 5.055 4.480 0.001 0.000 0.357 558 M C -0.550 175.780 176.300 0.049 0.000 1.261 558 M CA 0.607 55.920 55.300 0.021 0.000 1.106 558 M CB 0.858 33.468 32.600 0.018 0.000 1.612 558 M HN 0.638 nan 8.290 nan 0.000 0.470 563 Y N 1.773 122.083 120.300 0.017 0.000 2.425 563 Y HA 0.584 5.135 4.550 0.001 0.000 0.331 563 Y C -0.251 175.651 175.900 0.003 0.000 1.157 563 Y CA -0.204 57.900 58.100 0.006 0.000 1.372 563 Y CB 1.255 39.714 38.460 -0.003 0.000 1.253 563 Y HN 0.233 nan 8.280 nan 0.000 0.536 564 V N 2.563 122.473 119.914 -0.007 0.000 2.777 564 V HA 0.649 4.770 4.120 0.001 0.000 0.306 564 V C -0.413 175.659 176.094 -0.036 0.000 1.112 564 V CA -1.053 61.242 62.300 -0.008 0.000 0.917 564 V CB 1.397 33.231 31.823 0.019 0.000 1.018 564 V HN 1.412 nan 8.190 nan 0.000 0.426 565 N N 4.188 122.867 118.700 -0.035 0.000 2.354 565 N HA 0.833 5.574 4.740 0.001 0.000 0.287 565 N C -0.801 174.689 175.510 -0.033 0.000 1.016 565 N CA -0.602 52.416 53.050 -0.052 0.000 0.871 565 N CB 1.941 40.399 38.487 -0.049 0.000 1.299 565 N HN 0.498 nan 8.380 nan 0.000 0.482 566 M N 0.795 120.374 119.600 -0.036 0.000 2.762 566 M HA 0.954 5.434 4.480 0.001 0.000 0.306 566 M C 0.008 176.303 176.300 -0.009 0.000 1.223 566 M CA -1.971 53.324 55.300 -0.008 0.000 0.896 566 M CB 1.521 34.135 32.600 0.024 0.000 1.684 566 M HN 1.000 nan 8.290 nan 0.000 0.491 567 A N -0.144 122.680 122.820 0.006 0.000 2.589 567 A HA 0.919 5.240 4.320 0.001 0.000 0.296 567 A C -0.540 177.055 177.584 0.019 0.000 1.062 567 A CA 0.077 52.120 52.037 0.010 0.000 0.686 567 A CB 1.686 20.688 19.000 0.002 0.000 1.282 567 A HN 1.183 nan 8.150 nan 0.000 0.404 578 D N 1.540 122.020 120.400 0.133 0.000 2.763 578 D HA 0.513 5.154 4.640 0.001 0.000 0.235 578 D C -1.255 175.140 176.300 0.159 0.000 1.334 578 D CA 0.179 54.280 54.000 0.168 0.000 0.950 578 D CB 2.319 43.242 40.800 0.205 0.000 1.433 578 D HN 0.149 nan 8.370 nan 0.000 0.580 579 S N 2.628 118.399 115.700 0.119 0.000 2.457 579 S HA 0.605 5.076 4.470 0.001 0.000 0.289 579 S C -1.241 173.514 174.600 0.258 0.000 1.163 579 S CA -0.439 57.855 58.200 0.157 0.000 1.078 579 S CB 0.304 63.553 63.200 0.083 0.000 0.987 579 S HN 0.408 nan 8.310 nan 0.000 0.482 580 Y N 3.152 123.535 120.300 0.138 0.000 2.504 580 Y HA 0.601 5.152 4.550 0.001 0.000 0.344 580 Y C -0.561 175.416 175.900 0.128 0.000 1.023 580 Y CA -0.320 57.899 58.100 0.197 0.000 1.020 580 Y CB 1.816 40.424 38.460 0.248 0.000 1.282 580 Y HN 0.753 nan 8.280 nan 0.000 0.454 581 S N 5.673 121.302 115.700 -0.118 0.000 2.607 581 S HA 0.851 5.322 4.470 0.001 0.000 0.273 581 S C -2.435 172.066 174.600 -0.164 0.000 1.148 581 S CA -0.764 57.395 58.200 -0.069 0.000 0.833 581 S CB 1.484 64.695 63.200 0.018 0.000 1.130 581 S HN 0.735 nan 8.310 nan 0.000 0.470 582 L N 2.313 123.496 121.223 -0.067 0.000 2.431 582 L HA 0.648 4.989 4.340 0.001 0.000 0.266 582 L C -0.625 176.242 176.870 -0.005 0.000 0.978 582 L CA -0.782 54.026 54.840 -0.054 0.000 0.822 582 L CB 2.201 44.229 42.059 -0.050 0.000 1.310 582 L HN 0.819 nan 8.230 nan 0.000 0.409 583 N N 1.580 120.280 118.700 0.001 0.000 2.697 583 N HA 0.915 5.656 4.740 0.001 0.000 0.272 583 N C -1.248 174.266 175.510 0.007 0.000 1.381 583 N CA -0.797 52.262 53.050 0.014 0.000 0.797 583 N CB 3.011 41.517 38.487 0.032 0.000 1.523 583 N HN 0.637 nan 8.380 nan 0.000 0.518 584 A N -0.758 122.065 122.820 0.006 0.000 2.567 584 A HA 0.843 5.164 4.320 0.001 0.000 0.291 584 A C -0.801 176.779 177.584 -0.006 0.000 1.048 584 A CA 0.045 52.080 52.037 -0.003 0.000 0.661 584 A CB 1.321 20.315 19.000 -0.009 0.000 1.288 584 A HN 1.048 nan 8.150 nan 0.000 0.424 585 G N -2.184 106.608 108.800 -0.013 0.000 2.367 585 G HA2 0.774 4.735 3.960 0.001 0.000 0.272 585 G HA3 0.774 4.735 3.960 0.001 0.000 0.272 585 G C -0.734 174.152 174.900 -0.022 0.000 1.271 585 G CA 0.466 45.556 45.100 -0.016 0.000 0.893 585 G HN 2.429 nan 8.290 nan 0.000 0.485 586 L N -2.583 118.628 121.223 -0.021 0.000 2.223 586 L HA 1.037 5.378 4.340 0.001 0.000 0.243 586 L C 0.664 177.525 176.870 -0.015 0.000 1.105 586 L CA 0.427 55.253 54.840 -0.023 0.000 0.943 586 L CB 0.262 42.306 42.059 -0.024 0.000 1.542 586 L HN 2.245 nan 8.230 nan 0.000 0.437 599 N N 3.523 122.222 118.700 -0.002 0.000 2.242 599 N HA 0.949 5.690 4.740 0.001 0.000 0.292 599 N C -0.860 174.651 175.510 0.000 0.000 1.125 599 N CA 0.063 53.124 53.050 0.017 0.000 0.783 599 N CB 2.434 40.944 38.487 0.038 0.000 1.558 599 N HN 1.862 nan 8.380 nan 0.000 0.472 600 A N 1.415 124.238 122.820 0.006 0.000 2.495 600 A HA 0.491 4.812 4.320 0.001 0.000 0.297 600 A C -1.543 176.033 177.584 -0.013 0.000 1.036 600 A CA -0.321 51.691 52.037 -0.041 0.000 0.982 600 A CB -0.677 18.284 19.000 -0.066 0.000 1.476 600 A HN 0.760 nan 8.150 nan 0.000 0.393 601 Y N 0.815 121.098 120.300 -0.028 0.000 2.453 601 Y HA 0.843 5.394 4.550 0.001 0.000 0.326 601 Y C -0.827 175.102 175.900 0.048 0.000 1.186 601 Y CA -0.991 57.128 58.100 0.032 0.000 1.200 601 Y CB 1.040 39.523 38.460 0.037 0.000 1.247 601 Y HN 1.485 nan 8.280 nan 0.000 0.482 602 Y N 1.888 122.208 120.300 0.034 0.000 2.504 602 Y HA 0.584 5.135 4.550 0.001 0.000 0.344 602 Y C -0.416 175.578 175.900 0.157 0.000 1.023 602 Y CA -1.098 57.087 58.100 0.141 0.000 1.020 602 Y CB 2.216 40.824 38.460 0.245 0.000 1.282 602 Y HN 1.107 nan 8.280 nan 0.000 0.454 603 S N 3.135 118.306 115.700 -0.882 0.000 2.588 603 S HA 0.438 4.909 4.470 0.001 0.000 0.275 603 S C -1.816 172.288 174.600 -0.827 0.000 1.130 603 S CA -0.729 56.996 58.200 -0.790 0.000 0.855 603 S CB 1.765 64.809 63.200 -0.260 0.000 1.116 603 S HN 0.948 nan 8.310 nan 0.000 0.472 604 H N 0.586 119.360 119.070 -0.494 0.000 2.348 604 H HA 0.518 5.074 4.556 0.001 0.000 0.232 604 H C 0.315 175.602 175.328 -0.069 0.000 1.419 604 H CA -0.096 55.862 56.048 -0.149 0.000 1.416 604 H CB -0.220 29.569 29.762 0.044 0.000 1.510 604 H HN 0.941 nan 8.280 nan 0.000 0.507 605 R N 1.961 122.428 120.500 -0.056 0.000 2.540 605 R HA 0.342 4.683 4.340 0.001 0.000 0.317 605 R C -0.015 176.204 176.300 -0.134 0.000 1.233 605 R CA 0.512 56.544 56.100 -0.112 0.000 1.003 605 R CB -1.142 29.136 30.300 -0.037 0.000 1.034 605 R HN 0.617 nan 8.270 nan 0.000 0.483 606 S N 3.823 119.317 115.700 -0.343 0.000 2.454 606 S HA 0.578 5.049 4.470 0.001 0.000 0.306 606 S C -1.487 173.035 174.600 -0.131 0.000 1.100 606 S CA -1.505 56.569 58.200 -0.210 0.000 1.087 606 S CB 1.948 64.960 63.200 -0.313 0.000 1.019 606 S HN 0.413 nan 8.310 nan 0.000 0.480 607 P HA -0.156 nan 4.420 nan 0.000 0.215 607 P C 1.546 178.813 177.300 -0.055 0.000 1.163 607 P CA 1.139 64.211 63.100 -0.046 0.000 0.894 607 P CB 0.006 31.696 31.700 -0.017 0.000 0.791 608 L N -1.683 119.518 121.223 -0.037 0.000 2.291 608 L HA 0.069 4.409 4.340 0.001 0.000 0.214 608 L C 0.881 177.728 176.870 -0.038 0.000 1.120 608 L CA 1.094 55.920 54.840 -0.024 0.000 0.799 608 L CB -0.605 41.460 42.059 0.010 0.000 0.925 608 L HN -0.006 nan 8.230 nan 0.000 0.446 609 A N 0.030 122.806 122.820 -0.073 0.000 2.522 609 A HA 0.404 4.725 4.320 0.001 0.000 0.290 609 A C -0.850 176.636 177.584 -0.163 0.000 1.047 609 A CA -0.744 51.248 52.037 -0.075 0.000 0.935 609 A CB 0.199 19.216 19.000 0.030 0.000 1.451 609 A HN 0.216 nan 8.150 nan 0.000 0.398 610 N N 0.672 119.276 118.700 -0.161 0.000 2.493 610 N HA 0.769 5.510 4.740 0.001 0.000 0.275 610 N C -0.579 174.867 175.510 -0.107 0.000 1.186 610 N CA -0.413 52.525 53.050 -0.187 0.000 0.978 610 N CB 1.615 40.013 38.487 -0.149 0.000 1.184 610 N HN 0.697 nan 8.380 nan 0.000 0.487 611 L N -0.389 120.773 121.223 -0.101 0.000 2.588 611 L HA 0.454 4.795 4.340 0.001 0.000 0.263 611 L C -1.508 175.328 176.870 -0.056 0.000 0.935 611 L CA -0.329 54.501 54.840 -0.017 0.000 0.891 611 L CB 1.633 43.740 42.059 0.079 0.000 1.318 611 L HN 0.544 nan 8.230 nan 0.000 0.409 612 S N 2.763 118.442 115.700 -0.035 0.000 2.537 612 S HA 0.942 5.413 4.470 0.001 0.000 0.301 612 S C -0.506 174.122 174.600 0.046 0.000 1.092 612 S CA -0.326 57.844 58.200 -0.050 0.000 1.048 612 S CB 1.860 65.034 63.200 -0.044 0.000 1.053 612 S HN 0.786 nan 8.310 nan 0.000 0.501 613 A N 2.188 125.086 122.820 0.129 0.000 2.413 613 A HA 0.871 5.191 4.320 0.001 0.000 0.307 613 A C -0.682 177.037 177.584 0.225 0.000 1.087 613 A CA -0.720 51.468 52.037 0.251 0.000 0.750 613 A CB 1.244 20.552 19.000 0.514 0.000 1.296 613 A HN 0.696 nan 8.150 nan 0.000 0.423 614 N N 0.060 118.924 118.700 0.272 0.000 2.405 614 N HA 0.704 5.445 4.740 0.001 0.000 0.274 614 N C -1.814 173.920 175.510 0.374 0.000 1.170 614 N CA -0.358 52.839 53.050 0.245 0.000 0.848 614 N CB 1.358 39.932 38.487 0.145 0.000 1.629 614 N HN 0.584 nan 8.380 nan 0.000 0.481 615 I N 1.388 122.092 120.570 0.224 0.000 2.731 615 I HA 0.581 4.752 4.170 0.001 0.000 0.286 615 I C -1.045 175.132 176.117 0.100 0.000 1.421 615 I CA -0.487 60.915 61.300 0.169 0.000 1.071 615 I CB 1.490 39.523 38.000 0.055 0.000 1.375 615 I HN 0.739 nan 8.210 nan 0.000 0.425 616 A N 4.040 126.931 122.820 0.118 0.000 2.486 616 A HA 0.994 5.314 4.320 0.001 0.000 0.277 616 A C -0.907 176.702 177.584 0.043 0.000 1.282 616 A CA -0.697 51.389 52.037 0.083 0.000 0.784 616 A CB 2.341 21.414 19.000 0.121 0.000 1.350 616 A HN 0.509 nan 8.150 nan 0.000 0.454 617 S N -1.147 114.510 115.700 -0.072 0.000 2.604 617 S HA 0.434 4.905 4.470 0.001 0.000 0.296 617 S C -1.996 172.384 174.600 -0.366 0.000 1.097 617 S CA -0.491 57.544 58.200 -0.275 0.000 0.883 617 S CB 0.686 63.794 63.200 -0.153 0.000 1.081 617 S HN 0.844 nan 8.310 nan 0.000 0.448 618 L N 3.732 124.565 121.223 -0.650 0.000 2.329 618 L HA 0.702 5.043 4.340 0.001 0.000 0.279 618 L C 1.016 177.728 176.870 -0.263 0.000 1.014 618 L CA -0.319 54.273 54.840 -0.413 0.000 0.814 618 L CB 1.340 43.125 42.059 -0.457 0.000 1.257 618 L HN 0.973 nan 8.230 nan 0.000 0.424 623 T N -0.105 114.673 114.554 0.374 0.000 2.773 623 T HA 0.966 5.317 4.350 0.001 0.000 0.278 623 T C -0.901 174.051 174.700 0.420 0.000 1.011 623 T CA -0.083 62.167 62.100 0.250 0.000 1.014 623 T CB 1.611 70.539 68.868 0.100 0.000 1.293 623 T HN 1.282 nan 8.240 nan 0.000 0.554 624 S N -0.253 115.602 115.700 0.259 0.000 2.611 624 S HA 0.744 5.215 4.470 0.001 0.000 0.268 624 S C -2.180 172.576 174.600 0.261 0.000 1.156 624 S CA -0.780 57.556 58.200 0.225 0.000 0.817 624 S CB 1.564 64.901 63.200 0.228 0.000 1.122 624 S HN 0.787 nan 8.310 nan 0.000 0.466 625 F N 1.177 121.161 119.950 0.056 0.000 2.581 625 F HA 0.745 5.272 4.527 0.001 0.000 0.311 625 F C -0.109 175.724 175.800 0.055 0.000 1.113 625 F CA -0.741 57.293 58.000 0.057 0.000 0.935 625 F CB 1.626 40.659 39.000 0.055 0.000 1.232 625 F HN 0.777 nan 8.300 nan 0.000 0.445 626 G N 2.775 111.673 108.800 0.162 0.000 2.453 626 G HA2 0.678 4.639 3.960 0.001 0.000 0.323 626 G HA3 0.678 4.639 3.960 0.001 0.000 0.323 626 G C -2.146 172.592 174.900 -0.271 0.000 1.198 626 G CA -0.926 44.136 45.100 -0.063 0.000 0.959 626 G HN 0.675 nan 8.290 nan 0.000 0.482 627 V N 0.368 120.174 119.914 -0.179 0.000 2.851 627 V HA 0.601 4.722 4.120 0.001 0.000 0.290 627 V C -0.757 175.300 176.094 -0.062 0.000 1.330 627 V CA -0.776 61.427 62.300 -0.162 0.000 0.944 627 V CB 2.078 33.747 31.823 -0.256 0.000 1.090 627 V HN 0.985 nan 8.190 nan 0.000 0.436 628 S N 2.807 118.491 115.700 -0.027 0.000 2.543 628 S HA 0.905 5.376 4.470 0.001 0.000 0.271 628 S C -0.549 174.059 174.600 0.013 0.000 1.148 628 S CA -0.189 58.003 58.200 -0.014 0.000 0.914 628 S CB 2.015 65.186 63.200 -0.047 0.000 1.096 628 S HN 1.296 nan 8.310 nan 0.000 0.471 629 A N 1.910 124.762 122.820 0.054 0.000 2.374 629 A HA 1.001 5.321 4.320 0.001 0.000 0.317 629 A C -0.207 177.454 177.584 0.128 0.000 1.094 629 A CA -0.640 51.471 52.037 0.124 0.000 0.765 629 A CB 1.451 20.571 19.000 0.200 0.000 1.268 629 A HN 1.573 nan 8.150 nan 0.000 0.438 630 S N 0.011 115.741 115.700 0.050 0.000 2.643 630 S HA 0.892 5.363 4.470 0.001 0.000 0.266 630 S C -0.230 174.089 174.600 -0.469 0.000 1.130 630 S CA 0.287 58.311 58.200 -0.292 0.000 0.817 630 S CB 0.636 63.681 63.200 -0.257 0.000 1.107 630 S HN 2.875 nan 8.310 nan 0.000 0.471 631 G N -0.858 107.493 108.800 -0.749 0.000 2.343 631 G HA2 0.498 4.458 3.960 0.001 0.000 0.465 631 G HA3 0.498 4.458 3.960 0.001 0.000 0.465 631 G C -0.310 174.184 174.900 -0.677 0.000 1.282 631 G CA -0.044 44.745 45.100 -0.519 0.000 0.996 631 G HN 1.978 nan 8.290 nan 0.000 0.521 632 G N -1.163 107.516 108.800 -0.201 0.000 2.571 632 G HA2 1.009 4.970 3.960 0.001 0.000 0.304 632 G HA3 1.009 4.970 3.960 0.001 0.000 0.304 632 G C -0.355 174.635 174.900 0.149 0.000 1.314 632 G CA 0.559 45.666 45.100 0.012 0.000 0.975 632 G HN 2.013 nan 8.290 nan 0.000 0.485 633 A N 0.650 123.605 122.820 0.225 0.000 2.365 633 A HA 0.713 5.034 4.320 0.001 0.000 0.318 633 A C 0.309 177.961 177.584 0.113 0.000 1.091 633 A CA -0.481 51.655 52.037 0.165 0.000 0.763 633 A CB 1.872 20.978 19.000 0.175 0.000 1.248 633 A HN 0.996 nan 8.150 nan 0.000 0.442 634 T N 3.322 117.923 114.554 0.079 0.000 4.058 634 T HA 0.369 4.720 4.350 0.001 0.000 0.252 634 T C 0.510 175.239 174.700 0.049 0.000 1.264 634 T CA -0.122 62.013 62.100 0.058 0.000 1.094 634 T CB -2.199 66.696 68.868 0.044 0.000 1.316 634 T HN 0.561 nan 8.240 nan 0.000 0.872 635 I N 0.000 120.604 120.570 0.056 0.000 2.984 635 I HA 0.000 4.171 4.170 0.001 0.000 0.288 635 I CA 0.000 61.325 61.300 0.043 0.000 1.566 635 I CB 0.000 38.026 38.000 0.044 0.000 1.214 635 I HN 0.000 nan 8.210 nan 0.000 0.494