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 2gp1_1_E DATA FIRST_RESID 119 DATA SEQUENCE MQIPGIIMPG LRRLTIRDLL AQGRTSSNAL EYVREEVFTN NXXXXXXXXX DATA SEQUENCE XXESDITFSK QTANVKTIAH WVQASRQVMD DAPMLQSYIN NRLMYGLALK DATA SEQUENCE EEGQLLNGDG TGDNLEGLNK VATAYDTSLN ATGDTRADII AHAIYQVTES DATA SEQUENCE EFSASGIVLN PRDWHNIALL KDNEGRYIFG GPQAFTSNIM WGLPVVPTKA DATA SEQUENCE QAAGTFTVGG FDMASQVFDR MDATVEVSRE DRDNFVKNML TILCEERLAL DATA SEQUENCE AHYRPTAIIK GTFSS 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 119 M HA 0.000 nan 4.480 nan 0.000 0.227 119 M C 0.000 176.309 176.300 0.015 0.000 1.140 119 M CA 0.000 55.307 55.300 0.011 0.000 0.988 119 M CB 0.000 32.606 32.600 0.010 0.000 1.302 120 Q N 0.991 120.800 119.800 0.014 0.000 0.631 120 Q HA -0.127 4.213 4.340 0.000 0.000 0.304 120 Q C -0.739 175.270 176.000 0.016 0.000 1.077 120 Q CA 1.418 57.231 55.803 0.016 0.000 0.406 120 Q CB -1.166 27.583 28.738 0.019 0.000 5.332 120 Q HN 0.604 nan 8.270 nan 0.000 0.348 121 I N 3.763 124.343 120.570 0.016 0.000 2.291 121 I HA 0.165 4.335 4.170 0.000 0.000 0.290 121 I C -1.228 174.899 176.117 0.017 0.000 1.050 121 I CA -1.503 59.806 61.300 0.016 0.000 1.245 121 I CB 0.171 38.180 38.000 0.015 0.000 1.405 121 I HN 0.399 nan 8.210 nan 0.000 0.478 122 P HA 0.173 nan 4.420 nan 0.000 0.243 122 P C 0.600 177.910 177.300 0.017 0.000 1.672 122 P CA 0.007 63.118 63.100 0.019 0.000 1.000 122 P CB 0.229 31.942 31.700 0.022 0.000 1.562 123 G N 1.159 109.968 108.800 0.014 0.000 3.714 123 G HA2 0.332 4.292 3.960 0.000 0.000 0.276 123 G HA3 0.332 4.292 3.960 0.000 0.000 0.276 123 G C 0.259 175.166 174.900 0.011 0.000 1.058 123 G CA -0.210 44.897 45.100 0.012 0.000 1.700 123 G HN 0.165 nan 8.290 nan 0.000 0.605 124 I N 2.776 123.353 120.570 0.012 0.000 3.158 124 I HA 0.176 4.346 4.170 0.000 0.000 0.344 124 I C 0.095 176.218 176.117 0.010 0.000 1.459 124 I CA -0.880 60.426 61.300 0.009 0.000 0.956 124 I CB 0.440 38.445 38.000 0.009 0.000 1.793 124 I HN 0.212 nan 8.210 nan 0.000 0.522 125 I N 3.067 123.642 120.570 0.009 0.000 2.886 125 I HA -0.049 4.121 4.170 0.000 0.000 0.293 125 I C 0.441 176.562 176.117 0.006 0.000 1.157 125 I CA 0.909 62.214 61.300 0.008 0.000 1.472 125 I CB -0.465 37.538 38.000 0.005 0.000 1.492 125 I HN 0.240 nan 8.210 nan 0.000 0.652 126 M N 10.292 129.898 119.600 0.011 0.000 2.035 126 M HA 0.358 4.838 4.480 0.000 0.000 0.286 126 M C -2.185 174.125 176.300 0.017 0.000 0.907 126 M CA -1.844 53.459 55.300 0.006 0.000 0.935 126 M CB 2.073 34.670 32.600 -0.004 0.000 1.557 126 M HN 0.188 nan 8.290 nan 0.000 0.426 127 P HA 0.235 nan 4.420 nan 0.000 0.228 127 P C 0.733 178.042 177.300 0.015 0.000 1.748 127 P CA 0.386 63.496 63.100 0.016 0.000 0.909 127 P CB -0.546 31.155 31.700 0.003 0.000 1.882 128 G N 1.714 110.523 108.800 0.014 0.000 2.574 128 G HA2 -0.279 3.681 3.960 0.000 0.000 0.295 128 G HA3 -0.279 3.681 3.960 0.000 0.000 0.295 128 G C -0.116 174.754 174.900 -0.050 0.000 1.300 128 G CA 0.055 45.134 45.100 -0.035 0.000 0.944 128 G HN 0.402 nan 8.290 nan 0.000 0.551 129 L N -0.205 120.982 121.223 -0.060 0.000 3.313 129 L HA 0.586 4.926 4.340 0.000 0.000 0.320 129 L C 0.835 177.681 176.870 -0.039 0.000 1.304 129 L CA 0.280 55.090 54.840 -0.050 0.000 0.920 129 L CB 1.037 43.056 42.059 -0.066 0.000 1.357 129 L HN 0.730 nan 8.230 nan 0.000 0.602 130 R N 1.271 121.756 120.500 -0.025 0.000 4.561 130 R HA 0.456 4.796 4.340 0.000 0.000 0.099 130 R C -0.921 175.372 176.300 -0.012 0.000 0.984 130 R CA 0.087 56.174 56.100 -0.021 0.000 0.730 130 R CB 0.549 30.834 30.300 -0.025 0.000 0.928 130 R HN 0.186 nan 8.270 nan 0.000 0.373 131 R N 1.016 121.512 120.500 -0.006 0.000 2.476 131 R HA 0.536 4.876 4.340 0.000 0.000 0.305 131 R C -0.915 175.380 176.300 -0.008 0.000 0.965 131 R CA -0.519 55.575 56.100 -0.010 0.000 0.867 131 R CB 1.275 31.566 30.300 -0.015 0.000 1.176 131 R HN 0.155 nan 8.270 nan 0.000 0.447 132 L N 3.764 124.978 121.223 -0.016 0.000 2.454 132 L HA 0.203 4.543 4.340 0.000 0.000 0.284 132 L C 0.043 176.887 176.870 -0.043 0.000 1.139 132 L CA -0.012 54.815 54.840 -0.022 0.000 0.911 132 L CB 0.262 42.307 42.059 -0.023 0.000 1.262 132 L HN 0.856 nan 8.230 nan 0.000 0.453 133 T N -0.555 113.970 114.554 -0.048 0.000 2.928 133 T HA 0.519 4.869 4.350 0.000 0.000 0.284 133 T C 1.489 176.130 174.700 -0.099 0.000 1.008 133 T CA -0.724 61.330 62.100 -0.076 0.000 1.057 133 T CB 2.140 70.970 68.868 -0.063 0.000 1.018 133 T HN 0.510 nan 8.240 nan 0.000 0.493 134 I N -1.565 118.918 120.570 -0.145 0.000 4.374 134 I HA -0.452 3.718 4.170 0.000 0.000 0.078 134 I C 2.466 178.501 176.117 -0.138 0.000 0.592 134 I CA 2.300 63.497 61.300 -0.172 0.000 0.987 134 I CB -0.934 36.990 38.000 -0.127 0.000 0.884 134 I HN 0.806 nan 8.210 nan 0.000 0.180 135 R N 1.099 121.540 120.500 -0.099 0.000 2.070 135 R HA -0.205 4.135 4.340 0.000 0.000 0.232 135 R C 1.503 177.753 176.300 -0.083 0.000 1.138 135 R CA 2.672 58.722 56.100 -0.083 0.000 0.936 135 R CB -0.258 30.001 30.300 -0.068 0.000 0.839 135 R HN 0.453 nan 8.270 nan 0.000 0.429 136 D N 0.229 120.584 120.400 -0.075 0.000 2.384 136 D HA -0.077 4.563 4.640 0.000 0.000 0.222 136 D C 1.496 177.755 176.300 -0.067 0.000 0.976 136 D CA 0.598 54.560 54.000 -0.064 0.000 0.915 136 D CB 0.134 40.904 40.800 -0.050 0.000 0.896 136 D HN 0.305 nan 8.370 nan 0.000 0.523 137 L N -0.298 120.867 121.223 -0.096 0.000 2.270 137 L HA 0.082 4.422 4.340 0.000 0.000 0.210 137 L C 0.803 177.662 176.870 -0.019 0.000 1.104 137 L CA 0.336 55.119 54.840 -0.094 0.000 0.804 137 L CB -0.152 41.743 42.059 -0.272 0.000 0.937 137 L HN 0.035 nan 8.230 nan 0.000 0.450 138 L N -0.486 120.707 121.223 -0.051 0.000 2.431 138 L HA 0.492 4.832 4.340 0.000 0.000 0.260 138 L C 0.420 177.230 176.870 -0.101 0.000 1.098 138 L CA -0.725 54.078 54.840 -0.061 0.000 0.800 138 L CB 0.728 42.724 42.059 -0.105 0.000 1.210 138 L HN -0.103 nan 8.230 nan 0.000 0.465 139 A N 1.114 123.845 122.820 -0.149 0.000 2.363 139 A HA 0.463 4.783 4.320 0.000 0.000 0.270 139 A C -0.438 177.006 177.584 -0.234 0.000 1.121 139 A CA -0.306 51.633 52.037 -0.164 0.000 0.800 139 A CB 0.383 19.280 19.000 -0.172 0.000 1.052 139 A HN 0.753 nan 8.150 nan 0.000 0.493 140 Q N 0.196 119.886 119.800 -0.183 0.000 2.301 140 Q HA 0.686 5.026 4.340 0.000 0.000 0.267 140 Q C 0.009 175.895 176.000 -0.190 0.000 1.035 140 Q CA -0.494 55.188 55.803 -0.202 0.000 0.856 140 Q CB 2.431 31.095 28.738 -0.123 0.000 1.337 140 Q HN 0.968 nan 8.270 nan 0.000 0.450 141 G N 0.673 109.350 108.800 -0.205 0.000 2.673 141 G HA2 0.432 4.392 3.960 0.000 0.000 0.292 141 G HA3 0.432 4.392 3.960 0.000 0.000 0.292 141 G C -1.299 173.603 174.900 0.004 0.000 1.450 141 G CA -0.710 44.328 45.100 -0.104 0.000 0.837 141 G HN 0.206 nan 8.290 nan 0.000 0.505 142 R N -0.502 120.035 120.500 0.062 0.000 2.553 142 R HA 0.881 5.221 4.340 0.000 0.000 0.263 142 R C -0.192 176.202 176.300 0.156 0.000 1.066 142 R CA -0.378 55.777 56.100 0.093 0.000 1.135 142 R CB 1.558 31.894 30.300 0.059 0.000 1.148 142 R HN 0.701 nan 8.270 nan 0.000 0.558 143 T N -1.642 112.988 114.554 0.126 0.000 2.733 143 T HA 0.249 4.599 4.350 0.000 0.000 0.312 143 T C -1.332 173.407 174.700 0.064 0.000 1.590 143 T CA -0.399 61.766 62.100 0.109 0.000 1.005 143 T CB 0.804 69.747 68.868 0.126 0.000 1.528 143 T HN 0.532 nan 8.240 nan 0.000 0.496 144 S N 0.770 116.494 115.700 0.040 0.000 2.828 144 S HA 0.547 5.017 4.470 0.000 0.000 0.240 144 S C -0.290 174.317 174.600 0.011 0.000 0.912 144 S CA -0.367 57.849 58.200 0.026 0.000 1.100 144 S CB 0.297 63.511 63.200 0.024 0.000 1.271 144 S HN 0.687 nan 8.310 nan 0.000 0.476 145 S N 0.592 116.292 115.700 0.001 0.000 2.745 145 S HA 0.574 5.044 4.470 0.000 0.000 0.306 145 S C 0.659 175.247 174.600 -0.021 0.000 1.137 145 S CA -0.515 57.676 58.200 -0.015 0.000 0.900 145 S CB 1.744 64.926 63.200 -0.031 0.000 1.176 145 S HN 0.346 nan 8.310 nan 0.000 0.520 146 N N 0.355 119.039 118.700 -0.027 0.000 2.333 146 N HA 0.325 5.065 4.740 0.000 0.000 0.178 146 N C -0.108 175.376 175.510 -0.042 0.000 1.018 146 N CA 1.082 54.117 53.050 -0.026 0.000 0.882 146 N CB 0.154 38.628 38.487 -0.023 0.000 0.984 146 N HN 0.681 nan 8.380 nan 0.000 0.434 147 A N -0.877 121.903 122.820 -0.067 0.000 2.557 147 A HA 0.688 5.008 4.320 0.000 0.000 0.292 147 A C -2.004 175.490 177.584 -0.150 0.000 1.139 147 A CA -0.682 51.295 52.037 -0.100 0.000 0.665 147 A CB 0.829 19.777 19.000 -0.087 0.000 1.285 147 A HN 0.063 nan 8.150 nan 0.000 0.433 148 L N 0.524 121.622 121.223 -0.208 0.000 2.476 148 L HA 0.470 4.810 4.340 0.000 0.000 0.269 148 L C -0.696 176.004 176.870 -0.284 0.000 0.965 148 L CA -0.230 54.456 54.840 -0.256 0.000 0.845 148 L CB 2.135 43.921 42.059 -0.454 0.000 1.259 148 L HN 0.770 nan 8.230 nan 0.000 0.403 149 E N 2.654 122.730 120.200 -0.207 0.000 2.216 149 E HA 0.549 4.899 4.350 0.000 0.000 0.279 149 E C -1.210 175.327 176.600 -0.105 0.000 0.997 149 E CA -0.498 55.759 56.400 -0.239 0.000 0.817 149 E CB 1.887 31.506 29.700 -0.136 0.000 1.096 149 E HN 0.473 nan 8.360 nan 0.000 0.393 150 Y N -0.310 119.994 120.300 0.008 0.000 3.193 150 Y HA 0.625 5.175 4.550 0.000 0.000 0.256 150 Y C -0.864 175.007 175.900 -0.048 0.000 2.210 150 Y CA -1.150 56.942 58.100 -0.013 0.000 0.989 150 Y CB -0.192 38.319 38.460 0.084 0.000 1.988 150 Y HN 0.182 nan 8.280 nan 0.000 0.441 151 V N -0.073 120.034 119.914 0.322 0.000 2.769 151 V HA 0.895 5.015 4.120 0.000 0.000 0.312 151 V C -0.672 175.496 176.094 0.122 0.000 1.061 151 V CA -1.033 61.335 62.300 0.114 0.000 0.931 151 V CB 1.779 33.509 31.823 -0.155 0.000 1.010 151 V HN 0.992 nan 8.190 nan 0.000 0.433 152 R N 1.018 121.669 120.500 0.251 0.000 2.629 152 R HA 0.406 4.746 4.340 0.000 0.000 0.266 152 R C -1.210 175.219 176.300 0.215 0.000 1.051 152 R CA -0.531 55.708 56.100 0.233 0.000 0.895 152 R CB 2.443 32.923 30.300 0.300 0.000 1.246 152 R HN 1.009 nan 8.270 nan 0.000 0.459 153 E N 2.838 123.089 120.200 0.085 0.000 2.152 153 E HA 0.039 4.389 4.350 0.000 0.000 0.285 153 E C -0.097 176.435 176.600 -0.114 0.000 1.043 153 E CA -0.209 56.083 56.400 -0.180 0.000 0.839 153 E CB 1.070 30.644 29.700 -0.210 0.000 1.069 153 E HN 0.479 nan 8.360 nan 0.000 0.399 154 E N 2.803 122.914 120.200 -0.149 0.000 2.033 154 E HA 0.043 4.393 4.350 0.000 0.000 0.194 154 E C -0.016 176.553 176.600 -0.051 0.000 0.960 154 E CA 0.688 57.052 56.400 -0.060 0.000 0.842 154 E CB 0.316 29.997 29.700 -0.033 0.000 0.816 154 E HN 0.326 nan 8.360 nan 0.000 0.468 155 V N 2.289 122.166 119.914 -0.061 0.000 2.350 155 V HA 0.228 4.348 4.120 0.000 0.000 0.285 155 V C -0.493 175.632 176.094 0.052 0.000 1.014 155 V CA -0.478 61.819 62.300 -0.006 0.000 0.831 155 V CB 1.033 32.853 31.823 -0.004 0.000 1.000 155 V HN 0.179 nan 8.190 nan 0.000 0.433 156 F N 3.956 123.841 119.950 -0.109 0.000 2.351 156 F HA 0.318 4.845 4.527 0.000 0.000 0.362 156 F C 0.673 176.435 175.800 -0.064 0.000 1.131 156 F CA -0.565 57.377 58.000 -0.097 0.000 1.187 156 F CB 0.591 39.541 39.000 -0.083 0.000 1.434 156 F HN 0.464 nan 8.300 nan 0.000 0.553 157 T N 4.577 119.201 114.554 0.117 0.000 2.987 157 T HA -0.016 4.334 4.350 0.000 0.000 0.288 157 T C -0.099 174.491 174.700 -0.183 0.000 0.981 157 T CA -0.073 61.990 62.100 -0.061 0.000 1.031 157 T CB -0.499 68.368 68.868 -0.001 0.000 0.976 157 T HN 0.490 nan 8.240 nan 0.000 0.612 158 N N 4.381 122.806 118.700 -0.459 0.000 2.414 158 N HA 0.202 4.942 4.740 0.000 0.000 0.256 158 N C -0.313 175.060 175.510 -0.228 0.000 1.029 158 N CA -0.300 52.461 53.050 -0.482 0.000 0.948 158 N CB 0.408 38.426 38.487 -0.782 0.000 1.102 158 N HN 0.315 nan 8.380 nan 0.000 0.496 172 S N 2.900 118.629 115.700 0.048 0.000 2.638 172 S HA 0.650 5.120 4.470 0.000 0.000 0.298 172 S C -0.831 173.831 174.600 0.103 0.000 1.111 172 S CA -0.888 57.359 58.200 0.077 0.000 1.027 172 S CB 1.697 64.971 63.200 0.124 0.000 1.064 172 S HN 0.539 nan 8.310 nan 0.000 0.525 173 D N 0.096 120.576 120.400 0.133 0.000 2.596 173 D HA 0.594 5.234 4.640 0.000 0.000 0.234 173 D C -1.408 174.982 176.300 0.150 0.000 1.181 173 D CA -0.468 53.600 54.000 0.114 0.000 0.856 173 D CB 1.700 42.542 40.800 0.069 0.000 1.498 173 D HN 0.461 nan 8.370 nan 0.000 0.446 174 I N 1.079 121.683 120.570 0.056 0.000 2.534 174 I HA 0.252 4.422 4.170 0.000 0.000 0.288 174 I C -0.221 175.796 176.117 -0.167 0.000 1.077 174 I CA -0.541 60.704 61.300 -0.092 0.000 1.051 174 I CB 2.378 40.242 38.000 -0.227 0.000 1.234 174 I HN 0.046 nan 8.210 nan 0.000 0.425 175 T N 5.301 119.689 114.554 -0.276 0.000 2.902 175 T HA 0.687 5.037 4.350 0.000 0.000 0.283 175 T C -0.775 173.645 174.700 -0.466 0.000 1.009 175 T CA -0.257 61.721 62.100 -0.203 0.000 1.051 175 T CB 0.987 69.809 68.868 -0.077 0.000 0.999 175 T HN 0.171 nan 8.240 nan 0.000 0.474 176 F N 1.025 120.985 119.950 0.016 0.000 2.588 176 F HA 0.652 5.179 4.527 0.000 0.000 0.314 176 F C 0.512 176.327 175.800 0.025 0.000 1.069 176 F CA -0.791 57.218 58.000 0.014 0.000 0.931 176 F CB 2.253 41.251 39.000 -0.004 0.000 1.260 176 F HN 0.642 nan 8.300 nan 0.000 0.465 177 S N 0.538 116.379 115.700 0.235 0.000 2.697 177 S HA 0.628 5.098 4.470 0.000 0.000 0.289 177 S C -1.346 173.347 174.600 0.155 0.000 1.149 177 S CA -1.110 57.181 58.200 0.152 0.000 0.850 177 S CB 2.147 65.411 63.200 0.107 0.000 1.151 177 S HN 0.616 nan 8.310 nan 0.000 0.491 178 K N 1.266 121.724 120.400 0.096 0.000 2.419 178 K HA 0.315 4.635 4.320 0.000 0.000 0.244 178 K C -0.496 176.101 176.600 -0.005 0.000 1.045 178 K CA -0.404 55.921 56.287 0.063 0.000 1.004 178 K CB 0.393 32.908 32.500 0.024 0.000 1.376 178 K HN 0.508 nan 8.250 nan 0.000 0.460 179 Q N 0.989 120.768 119.800 -0.035 0.000 2.199 179 Q HA 0.294 4.634 4.340 0.000 0.000 0.232 179 Q C -0.348 175.379 176.000 -0.454 0.000 0.969 179 Q CA -0.233 55.467 55.803 -0.172 0.000 0.925 179 Q CB 1.711 30.442 28.738 -0.011 0.000 1.198 179 Q HN 0.497 nan 8.270 nan 0.000 0.494 180 T N 0.593 114.955 114.554 -0.320 0.000 2.824 180 T HA 0.643 4.993 4.350 0.000 0.000 0.280 180 T C -0.759 173.779 174.700 -0.270 0.000 0.995 180 T CA -0.655 61.262 62.100 -0.304 0.000 1.009 180 T CB 1.283 70.058 68.868 -0.154 0.000 0.955 180 T HN 0.540 nan 8.240 nan 0.000 0.452 181 A N 3.835 126.493 122.820 -0.269 0.000 2.431 181 A HA 0.521 4.841 4.320 0.000 0.000 0.318 181 A C 0.086 177.618 177.584 -0.086 0.000 1.330 181 A CA -0.928 51.044 52.037 -0.108 0.000 0.804 181 A CB 0.160 19.149 19.000 -0.019 0.000 1.135 181 A HN 0.730 nan 8.150 nan 0.000 0.483 182 N N 0.817 119.494 118.700 -0.039 0.000 2.492 182 N HA 0.179 4.919 4.740 0.000 0.000 0.260 182 N C -0.195 175.313 175.510 -0.004 0.000 1.215 182 N CA 0.152 53.186 53.050 -0.027 0.000 0.923 182 N CB 1.439 39.920 38.487 -0.010 0.000 1.092 182 N HN 0.312 nan 8.380 nan 0.000 0.448 183 V N 3.433 123.341 119.914 -0.009 0.000 2.385 183 V HA 0.134 4.254 4.120 0.000 0.000 0.269 183 V C 0.463 176.571 176.094 0.025 0.000 1.043 183 V CA -0.401 61.907 62.300 0.014 0.000 0.906 183 V CB 0.550 32.376 31.823 0.005 0.000 0.995 183 V HN 0.388 nan 8.190 nan 0.000 0.467 184 K N 2.737 123.161 120.400 0.039 0.000 2.138 184 K HA 0.467 4.787 4.320 0.000 0.000 0.263 184 K C 0.059 176.686 176.600 0.044 0.000 0.965 184 K CA -0.474 55.837 56.287 0.040 0.000 0.868 184 K CB 1.648 34.176 32.500 0.047 0.000 1.083 184 K HN 0.572 nan 8.250 nan 0.000 0.443 185 T N 2.945 117.525 114.554 0.043 0.000 2.997 185 T HA 0.330 4.680 4.350 0.000 0.000 0.311 185 T C 0.800 175.536 174.700 0.061 0.000 1.079 185 T CA -0.439 61.690 62.100 0.047 0.000 0.982 185 T CB -0.460 68.432 68.868 0.040 0.000 1.032 185 T HN 0.306 nan 8.240 nan 0.000 0.581 186 I N 3.063 123.672 120.570 0.064 0.000 2.578 186 I HA 0.200 4.370 4.170 0.000 0.000 0.286 186 I C 0.740 176.921 176.117 0.107 0.000 1.126 186 I CA -0.047 61.300 61.300 0.079 0.000 1.380 186 I CB 0.222 38.258 38.000 0.061 0.000 1.408 186 I HN 0.556 nan 8.210 nan 0.000 0.532 187 A N 6.328 129.231 122.820 0.139 0.000 2.938 187 A HA 0.319 4.639 4.320 0.000 0.000 0.344 187 A C -0.103 177.643 177.584 0.272 0.000 1.142 187 A CA -0.625 51.516 52.037 0.174 0.000 0.841 187 A CB -0.239 18.841 19.000 0.134 0.000 1.083 187 A HN 0.860 nan 8.150 nan 0.000 0.479 188 H N 0.923 120.073 119.070 0.132 0.000 2.679 188 H HA 0.578 5.134 4.556 0.000 0.000 0.369 188 H C -0.420 175.031 175.328 0.206 0.000 1.178 188 H CA -0.111 55.978 56.048 0.070 0.000 1.419 188 H CB 0.610 30.354 29.762 -0.029 0.000 1.458 188 H HN 0.653 nan 8.280 nan 0.000 0.605 189 W N 1.687 122.694 121.300 -0.487 0.000 3.479 189 W HA 0.523 5.183 4.660 0.000 0.000 0.304 189 W C -2.575 173.801 176.519 -0.239 0.000 1.243 189 W CA -1.137 55.930 57.345 -0.462 0.000 1.202 189 W CB 0.311 29.644 29.460 -0.212 0.000 1.346 189 W HN 0.546 nan 8.180 nan 0.000 0.539 190 V N 2.788 122.714 119.914 0.021 0.000 2.525 190 V HA 0.184 4.304 4.120 0.000 0.000 0.299 190 V C 0.085 176.275 176.094 0.160 0.000 1.034 190 V CA -0.730 61.597 62.300 0.045 0.000 0.863 190 V CB 1.613 33.456 31.823 0.034 0.000 0.999 190 V HN 0.564 nan 8.190 nan 0.000 0.423 191 Q N 2.749 122.675 119.800 0.210 0.000 2.274 191 Q HA 0.517 4.857 4.340 0.000 0.000 0.280 191 Q C 0.289 176.356 176.000 0.111 0.000 1.047 191 Q CA 0.402 56.318 55.803 0.187 0.000 0.907 191 Q CB 1.134 29.992 28.738 0.201 0.000 1.171 191 Q HN 0.943 nan 8.270 nan 0.000 0.381 192 A N 2.339 125.215 122.820 0.094 0.000 2.793 192 A HA 0.810 5.130 4.320 0.000 0.000 0.236 192 A C -0.721 176.902 177.584 0.065 0.000 1.242 192 A CA -0.519 51.564 52.037 0.076 0.000 0.885 192 A CB 1.898 20.943 19.000 0.074 0.000 1.436 192 A HN 0.543 nan 8.150 nan 0.000 0.483 193 S N -2.192 113.543 115.700 0.058 0.000 2.632 193 S HA 0.481 4.951 4.470 0.000 0.000 0.289 193 S C 0.865 175.493 174.600 0.046 0.000 1.115 193 S CA -0.427 57.800 58.200 0.046 0.000 0.889 193 S CB 1.702 64.923 63.200 0.035 0.000 1.116 193 S HN 0.735 nan 8.310 nan 0.000 0.486 194 R N 0.866 121.388 120.500 0.036 0.000 2.061 194 R HA -0.077 4.263 4.340 0.000 0.000 0.230 194 R C 1.885 178.205 176.300 0.034 0.000 1.140 194 R CA 2.062 58.187 56.100 0.041 0.000 0.940 194 R CB -0.570 29.746 30.300 0.028 0.000 0.839 194 R HN 0.684 nan 8.270 nan 0.000 0.429 195 Q N -0.027 119.784 119.800 0.018 0.000 2.062 195 Q HA -0.183 4.157 4.340 0.000 0.000 0.209 195 Q C 2.118 178.134 176.000 0.027 0.000 0.996 195 Q CA 2.152 57.965 55.803 0.016 0.000 0.859 195 Q CB -0.480 28.261 28.738 0.006 0.000 0.920 195 Q HN 0.171 nan 8.270 nan 0.000 0.415 196 V N 0.291 120.226 119.914 0.033 0.000 2.231 196 V HA -0.326 3.794 4.120 0.000 0.000 0.248 196 V C 2.056 178.184 176.094 0.056 0.000 1.054 196 V CA 1.974 64.301 62.300 0.044 0.000 1.015 196 V CB -0.559 31.299 31.823 0.058 0.000 0.638 196 V HN 0.485 nan 8.190 nan 0.000 0.444 197 M N -0.747 118.891 119.600 0.062 0.000 2.435 197 M HA -0.157 4.323 4.480 0.000 0.000 0.262 197 M C 1.621 177.956 176.300 0.057 0.000 1.065 197 M CA 1.622 56.962 55.300 0.067 0.000 1.076 197 M CB -1.165 31.474 32.600 0.064 0.000 1.403 197 M HN 0.436 nan 8.290 nan 0.000 0.454 198 D N -0.381 120.047 120.400 0.047 0.000 2.454 198 D HA -0.018 4.622 4.640 0.000 0.000 0.219 198 D C 1.446 177.766 176.300 0.033 0.000 1.081 198 D CA 0.266 54.291 54.000 0.041 0.000 0.867 198 D CB 0.499 41.323 40.800 0.040 0.000 1.054 198 D HN 0.045 nan 8.370 nan 0.000 0.500 199 D N 0.535 120.953 120.400 0.029 0.000 2.078 199 D HA -0.019 4.621 4.640 0.000 0.000 0.193 199 D C 0.655 176.966 176.300 0.018 0.000 0.990 199 D CA 0.807 54.819 54.000 0.020 0.000 0.827 199 D CB -0.323 40.486 40.800 0.014 0.000 0.975 199 D HN 0.181 nan 8.370 nan 0.000 0.451 200 A N 0.974 123.807 122.820 0.021 0.000 2.450 200 A HA 0.283 4.603 4.320 0.000 0.000 0.255 200 A C -1.520 176.080 177.584 0.026 0.000 1.096 200 A CA -0.885 51.161 52.037 0.016 0.000 0.778 200 A CB 0.682 19.685 19.000 0.006 0.000 1.031 200 A HN -0.004 nan 8.150 nan 0.000 0.494 201 P HA -0.126 nan 4.420 nan 0.000 0.215 201 P C 1.585 178.905 177.300 0.033 0.000 1.157 201 P CA 1.220 64.335 63.100 0.023 0.000 0.859 201 P CB -0.083 31.626 31.700 0.015 0.000 0.786 202 M N -1.414 118.204 119.600 0.029 0.000 2.659 202 M HA 0.084 4.564 4.480 0.000 0.000 0.243 202 M C 1.408 177.757 176.300 0.082 0.000 1.111 202 M CA 1.294 56.619 55.300 0.043 0.000 1.070 202 M CB -1.771 30.844 32.600 0.024 0.000 1.525 202 M HN -0.096 nan 8.290 nan 0.000 0.517 203 L N 1.402 122.676 121.223 0.085 0.000 2.275 203 L HA -0.084 4.256 4.340 0.000 0.000 0.215 203 L C 2.494 179.463 176.870 0.165 0.000 1.119 203 L CA 1.573 56.509 54.840 0.160 0.000 0.790 203 L CB -0.718 41.414 42.059 0.121 0.000 0.919 203 L HN 0.404 nan 8.230 nan 0.000 0.443 204 Q N -0.478 119.382 119.800 0.100 0.000 2.050 204 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 204 Q C 2.325 178.368 176.000 0.071 0.000 0.980 204 Q CA 2.328 58.175 55.803 0.073 0.000 0.840 204 Q CB -0.238 28.530 28.738 0.051 0.000 0.898 204 Q HN 0.679 nan 8.270 nan 0.000 0.424 205 S N -1.104 114.645 115.700 0.081 0.000 2.461 205 S HA -0.089 4.381 4.470 0.000 0.000 0.228 205 S C 1.771 176.427 174.600 0.092 0.000 1.005 205 S CA 0.574 58.816 58.200 0.070 0.000 0.942 205 S CB -0.584 62.652 63.200 0.060 0.000 0.776 205 S HN 0.546 nan 8.310 nan 0.000 0.514 206 Y N 2.782 123.091 120.300 0.016 0.000 2.153 206 Y HA 0.143 4.693 4.550 0.000 0.000 0.289 206 Y C 1.810 177.727 175.900 0.029 0.000 1.127 206 Y CA 0.957 59.067 58.100 0.017 0.000 1.131 206 Y CB -0.554 37.915 38.460 0.014 0.000 0.995 206 Y HN 0.187 nan 8.280 nan 0.000 0.505 207 I N 0.892 121.358 120.570 -0.172 0.000 2.530 207 I HA -0.329 3.841 4.170 0.000 0.000 0.257 207 I C 1.723 177.751 176.117 -0.148 0.000 1.179 207 I CA 1.629 62.792 61.300 -0.227 0.000 1.440 207 I CB -0.579 37.408 38.000 -0.022 0.000 1.087 207 I HN 0.407 nan 8.210 nan 0.000 0.440 208 N N 0.750 119.400 118.700 -0.083 0.000 2.216 208 N HA -0.097 4.643 4.740 0.000 0.000 0.183 208 N C 1.397 176.877 175.510 -0.050 0.000 1.017 208 N CA 0.627 53.655 53.050 -0.037 0.000 0.861 208 N CB -0.021 38.464 38.487 -0.004 0.000 0.986 208 N HN 0.355 nan 8.380 nan 0.000 0.428 209 N N 0.609 119.252 118.700 -0.096 0.000 2.467 209 N HA 0.024 4.764 4.740 0.000 0.000 0.184 209 N C 0.974 176.430 175.510 -0.091 0.000 1.106 209 N CA 0.457 53.460 53.050 -0.080 0.000 0.892 209 N CB 0.296 38.742 38.487 -0.068 0.000 0.969 209 N HN 0.240 nan 8.380 nan 0.000 0.454 210 R N -0.205 120.197 120.500 -0.164 0.000 2.254 210 R HA 0.205 4.545 4.340 0.000 0.000 0.193 210 R C 1.172 177.483 176.300 0.017 0.000 0.929 210 R CA 0.075 56.114 56.100 -0.101 0.000 1.038 210 R CB 0.028 30.162 30.300 -0.276 0.000 1.009 210 R HN 0.097 nan 8.270 nan 0.000 0.512 211 L N -0.114 121.123 121.223 0.024 0.000 2.463 211 L HA 0.173 4.513 4.340 0.000 0.000 0.219 211 L C 1.913 178.824 176.870 0.067 0.000 1.088 211 L CA 0.910 55.817 54.840 0.112 0.000 0.849 211 L CB -0.190 41.940 42.059 0.118 0.000 1.012 211 L HN -0.039 nan 8.230 nan 0.000 0.468 212 M N -2.294 117.333 119.600 0.045 0.000 2.447 212 M HA -0.027 4.453 4.480 0.000 0.000 0.264 212 M C 1.923 178.253 176.300 0.049 0.000 1.095 212 M CA 1.075 56.397 55.300 0.036 0.000 1.125 212 M CB -0.671 31.952 32.600 0.038 0.000 1.389 212 M HN 0.231 nan 8.290 nan 0.000 0.459 213 Y N 0.563 120.813 120.300 -0.084 0.000 2.441 213 Y HA 0.290 4.840 4.550 0.000 0.000 0.288 213 Y C 2.192 178.005 175.900 -0.144 0.000 1.118 213 Y CA 1.118 59.161 58.100 -0.095 0.000 1.215 213 Y CB -0.434 37.981 38.460 -0.075 0.000 1.118 213 Y HN 0.173 nan 8.280 nan 0.000 0.547 214 G N 0.338 109.017 108.800 -0.202 0.000 2.443 214 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 214 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 214 G C 1.482 175.926 174.900 -0.760 0.000 1.131 214 G CA 1.029 45.890 45.100 -0.399 0.000 0.775 214 G HN 0.411 nan 8.290 nan 0.000 0.547 215 L N 1.011 121.835 121.223 -0.664 0.000 2.131 215 L HA 0.359 4.699 4.340 0.000 0.000 0.206 215 L C 2.930 179.606 176.870 -0.324 0.000 1.087 215 L CA 1.782 56.290 54.840 -0.554 0.000 0.767 215 L CB -0.497 41.433 42.059 -0.214 0.000 0.917 215 L HN 0.174 nan 8.230 nan 0.000 0.441 216 A N -0.782 121.870 122.820 -0.280 0.000 2.015 216 A HA -0.143 4.177 4.320 0.000 0.000 0.219 216 A C 2.302 179.720 177.584 -0.276 0.000 1.163 216 A CA 1.698 53.601 52.037 -0.222 0.000 0.646 216 A CB -0.774 18.128 19.000 -0.164 0.000 0.806 216 A HN 0.511 nan 8.150 nan 0.000 0.448 217 L N -1.249 119.735 121.223 -0.398 0.000 2.095 217 L HA -0.072 4.268 4.340 0.000 0.000 0.204 217 L C 2.193 178.925 176.870 -0.231 0.000 1.080 217 L CA 1.191 55.820 54.840 -0.352 0.000 0.759 217 L CB -0.126 41.673 42.059 -0.434 0.000 0.914 217 L HN 0.148 nan 8.230 nan 0.000 0.439 218 K N -0.108 120.149 120.400 -0.237 0.000 2.228 218 K HA -0.174 4.146 4.320 0.000 0.000 0.202 218 K C 1.789 178.326 176.600 -0.106 0.000 1.051 218 K CA 0.973 57.168 56.287 -0.153 0.000 0.960 218 K CB -0.065 32.350 32.500 -0.142 0.000 0.743 218 K HN 0.443 nan 8.250 nan 0.000 0.458 219 E N 1.381 121.509 120.200 -0.119 0.000 2.110 219 E HA -0.216 4.134 4.350 0.000 0.000 0.193 219 E C 1.829 178.391 176.600 -0.064 0.000 0.988 219 E CA 1.122 57.476 56.400 -0.075 0.000 0.804 219 E CB 0.135 29.786 29.700 -0.081 0.000 0.745 219 E HN 0.339 nan 8.360 nan 0.000 0.458 220 E N -0.704 119.444 120.200 -0.087 0.000 2.152 220 E HA -0.094 4.256 4.350 0.000 0.000 0.192 220 E C 1.933 178.502 176.600 -0.052 0.000 0.983 220 E CA 0.937 57.293 56.400 -0.073 0.000 0.818 220 E CB -0.186 29.459 29.700 -0.092 0.000 0.758 220 E HN 0.356 nan 8.360 nan 0.000 0.467 221 G N 0.149 108.914 108.800 -0.058 0.000 2.471 221 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 221 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 221 G C 1.484 176.374 174.900 -0.017 0.000 1.125 221 G CA 0.231 45.308 45.100 -0.039 0.000 0.775 221 G HN 0.155 nan 8.290 nan 0.000 0.548 222 Q N -0.244 119.548 119.800 -0.013 0.000 2.259 222 Q HA 0.234 4.574 4.340 0.000 0.000 0.201 222 Q C 2.727 178.745 176.000 0.029 0.000 0.938 222 Q CA 0.175 55.985 55.803 0.011 0.000 0.872 222 Q CB -0.207 28.539 28.738 0.013 0.000 0.971 222 Q HN 0.451 nan 8.270 nan 0.000 0.494 223 L N 0.275 121.508 121.223 0.017 0.000 2.046 223 L HA -0.185 4.155 4.340 0.000 0.000 0.208 223 L C 2.265 179.169 176.870 0.056 0.000 1.077 223 L CA 0.821 55.680 54.840 0.032 0.000 0.747 223 L CB -0.336 41.720 42.059 -0.005 0.000 0.896 223 L HN 0.171 nan 8.230 nan 0.000 0.432 224 L N -0.427 120.814 121.223 0.029 0.000 2.056 224 L HA 0.012 4.352 4.340 0.000 0.000 0.202 224 L C 1.469 178.366 176.870 0.045 0.000 1.086 224 L CA 1.627 56.490 54.840 0.040 0.000 0.758 224 L CB -0.375 41.690 42.059 0.011 0.000 0.912 224 L HN 0.177 nan 8.230 nan 0.000 0.446 225 N N 0.907 119.622 118.700 0.026 0.000 2.466 225 N HA 0.128 4.868 4.740 0.000 0.000 0.251 225 N C 0.107 175.630 175.510 0.021 0.000 1.164 225 N CA 0.501 53.563 53.050 0.020 0.000 0.888 225 N CB -0.222 38.272 38.487 0.011 0.000 1.177 225 N HN 0.396 nan 8.380 nan 0.000 0.498 226 G N 0.786 109.606 108.800 0.035 0.000 2.255 226 G HA2 -0.134 3.826 3.960 0.000 0.000 0.267 226 G HA3 -0.134 3.826 3.960 0.000 0.000 0.267 226 G C 1.013 175.928 174.900 0.025 0.000 1.177 226 G CA -0.219 44.905 45.100 0.039 0.000 1.027 226 G HN 0.159 nan 8.290 nan 0.000 0.437 227 D N 2.803 123.215 120.400 0.021 0.000 2.106 227 D HA -0.139 4.501 4.640 0.000 0.000 0.191 227 D C 2.219 178.527 176.300 0.014 0.000 0.997 227 D CA 2.315 56.324 54.000 0.015 0.000 0.834 227 D CB -0.168 40.642 40.800 0.016 0.000 0.956 227 D HN 0.835 nan 8.370 nan 0.000 0.448 228 G N -0.965 107.849 108.800 0.023 0.000 2.232 228 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 228 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 228 G C 0.649 175.562 174.900 0.021 0.000 0.996 228 G CA 0.651 45.765 45.100 0.022 0.000 0.626 228 G HN 0.533 nan 8.290 nan 0.000 0.509 229 T N 1.002 115.567 114.554 0.019 0.000 2.918 229 T HA 0.490 4.840 4.350 0.000 0.000 0.302 229 T C 1.869 176.582 174.700 0.022 0.000 1.045 229 T CA 1.437 63.548 62.100 0.018 0.000 1.114 229 T CB 0.430 69.308 68.868 0.017 0.000 0.965 229 T HN 1.782 nan 8.240 nan 0.000 0.540 230 G N 3.783 112.595 108.800 0.020 0.000 2.669 230 G HA2 -0.360 3.600 3.960 0.000 0.000 0.365 230 G HA3 -0.360 3.600 3.960 0.000 0.000 0.365 230 G C 0.897 175.812 174.900 0.025 0.000 1.119 230 G CA 1.177 46.289 45.100 0.021 0.000 0.908 230 G HN 0.796 nan 8.290 nan 0.000 0.615 231 D N 1.598 122.015 120.400 0.030 0.000 2.346 231 D HA 0.051 4.691 4.640 0.000 0.000 0.206 231 D C 0.995 177.318 176.300 0.039 0.000 1.001 231 D CA -0.093 53.927 54.000 0.034 0.000 0.871 231 D CB -0.141 40.682 40.800 0.038 0.000 0.943 231 D HN 0.307 nan 8.370 nan 0.000 0.518 232 N N 1.361 120.084 118.700 0.038 0.000 2.374 232 N HA 0.006 4.746 4.740 0.000 0.000 0.241 232 N C 0.564 176.102 175.510 0.047 0.000 1.262 232 N CA 0.197 53.271 53.050 0.040 0.000 0.880 232 N CB 1.259 39.766 38.487 0.033 0.000 1.105 232 N HN 0.115 nan 8.380 nan 0.000 0.438 233 L N 0.472 121.728 121.223 0.054 0.000 2.475 233 L HA 0.114 4.454 4.340 0.000 0.000 0.253 233 L C 0.987 177.906 176.870 0.082 0.000 1.198 233 L CA -0.219 54.666 54.840 0.075 0.000 0.814 233 L CB 0.448 42.556 42.059 0.081 0.000 1.134 233 L HN 0.567 nan 8.230 nan 0.000 0.478 234 E N 0.301 120.573 120.200 0.119 0.000 2.092 234 E HA 0.413 4.763 4.350 0.000 0.000 0.271 234 E C -0.518 176.188 176.600 0.177 0.000 0.919 234 E CA -0.509 55.950 56.400 0.098 0.000 0.760 234 E CB 1.224 30.975 29.700 0.085 0.000 1.106 234 E HN 0.627 nan 8.360 nan 0.000 0.408 235 G N 3.518 112.379 108.800 0.103 0.000 2.471 235 G HA2 0.209 4.169 3.960 0.000 0.000 0.332 235 G HA3 0.209 4.169 3.960 0.000 0.000 0.332 235 G C 0.840 175.791 174.900 0.086 0.000 1.176 235 G CA -0.697 44.501 45.100 0.162 0.000 0.949 235 G HN 0.493 nan 8.290 nan 0.000 0.488 236 L N 0.905 122.269 121.223 0.235 0.000 2.107 236 L HA -0.284 4.056 4.340 0.000 0.000 0.242 236 L C 2.615 179.524 176.870 0.065 0.000 1.115 236 L CA 2.000 56.966 54.840 0.210 0.000 0.842 236 L CB -1.277 40.940 42.059 0.263 0.000 0.941 236 L HN 0.566 nan 8.230 nan 0.000 0.448 237 N N -0.372 118.368 118.700 0.066 0.000 2.322 237 N HA -0.228 4.512 4.740 0.000 0.000 0.189 237 N C 1.807 177.308 175.510 -0.015 0.000 1.012 237 N CA 1.452 54.518 53.050 0.026 0.000 0.880 237 N CB -0.115 38.387 38.487 0.026 0.000 0.967 237 N HN 0.406 nan 8.380 nan 0.000 0.439 238 K N 0.920 121.296 120.400 -0.040 0.000 2.044 238 K HA 0.057 4.377 4.320 0.000 0.000 0.204 238 K C 1.836 178.382 176.600 -0.091 0.000 1.045 238 K CA 0.680 56.932 56.287 -0.059 0.000 0.951 238 K CB -0.289 32.176 32.500 -0.058 0.000 0.738 238 K HN -0.108 nan 8.250 nan 0.000 0.443 239 V N 1.860 121.669 119.914 -0.175 0.000 2.295 239 V HA -0.026 4.094 4.120 0.000 0.000 0.246 239 V C 1.291 177.327 176.094 -0.097 0.000 1.049 239 V CA 0.950 63.134 62.300 -0.194 0.000 1.024 239 V CB -1.400 30.172 31.823 -0.419 0.000 0.648 239 V HN 0.444 nan 8.190 nan 0.000 0.447 240 A N 1.066 123.844 122.820 -0.070 0.000 2.622 240 A HA 0.085 4.405 4.320 0.000 0.000 0.235 240 A C 0.728 178.298 177.584 -0.024 0.000 1.013 240 A CA 0.806 52.825 52.037 -0.030 0.000 0.765 240 A CB -0.503 18.496 19.000 -0.002 0.000 0.921 240 A HN 0.518 nan 8.150 nan 0.000 0.506 241 T N 2.412 116.957 114.554 -0.015 0.000 2.884 241 T HA 0.488 4.838 4.350 0.000 0.000 0.298 241 T C 0.742 175.445 174.700 0.005 0.000 0.998 241 T CA 0.305 62.399 62.100 -0.010 0.000 1.124 241 T CB 1.020 69.882 68.868 -0.010 0.000 0.931 241 T HN 1.246 nan 8.240 nan 0.000 0.531 242 A N 3.065 125.885 122.820 -0.000 0.000 2.531 242 A HA 0.268 4.588 4.320 0.000 0.000 0.236 242 A C 0.015 177.632 177.584 0.056 0.000 1.062 242 A CA -0.367 51.680 52.037 0.017 0.000 0.760 242 A CB -0.328 18.672 19.000 0.001 0.000 0.995 242 A HN 0.813 nan 8.150 nan 0.000 0.501 243 Y N 1.366 121.640 120.300 -0.044 0.000 2.652 243 Y HA 0.124 4.674 4.550 0.000 0.000 0.344 243 Y C 0.466 176.369 175.900 0.005 0.000 1.254 243 Y CA 0.473 58.577 58.100 0.006 0.000 1.480 243 Y CB 0.535 39.008 38.460 0.023 0.000 1.345 243 Y HN 0.678 nan 8.280 nan 0.000 0.617 244 D N 3.529 123.443 120.400 -0.810 0.000 2.456 244 D HA 0.113 4.753 4.640 0.000 0.000 0.219 244 D C 0.578 176.462 176.300 -0.693 0.000 1.126 244 D CA 0.026 53.673 54.000 -0.589 0.000 0.890 244 D CB 0.803 41.357 40.800 -0.410 0.000 1.025 244 D HN 0.783 nan 8.370 nan 0.000 0.511 245 T N 0.772 115.148 114.554 -0.298 0.000 2.869 245 T HA -0.197 4.153 4.350 0.000 0.000 0.270 245 T C 1.816 176.450 174.700 -0.110 0.000 1.082 245 T CA 1.529 63.575 62.100 -0.090 0.000 1.123 245 T CB -0.093 68.780 68.868 0.007 0.000 0.856 245 T HN 0.468 nan 8.240 nan 0.000 0.499 246 S N 0.964 116.569 115.700 -0.159 0.000 2.555 246 S HA 0.140 4.610 4.470 0.000 0.000 0.230 246 S C 1.766 176.270 174.600 -0.161 0.000 0.978 246 S CA 0.212 58.337 58.200 -0.124 0.000 0.934 246 S CB -0.606 62.532 63.200 -0.105 0.000 0.766 246 S HN 0.488 nan 8.310 nan 0.000 0.533 247 L N 0.594 121.670 121.223 -0.245 0.000 2.375 247 L HA 0.166 4.506 4.340 0.000 0.000 0.215 247 L C 0.446 177.000 176.870 -0.526 0.000 1.108 247 L CA -0.083 54.540 54.840 -0.362 0.000 0.830 247 L CB -0.585 41.255 42.059 -0.364 0.000 0.959 247 L HN 0.257 nan 8.230 nan 0.000 0.457 248 N N 1.320 119.884 118.700 -0.228 0.000 2.416 248 N HA 0.310 5.050 4.740 0.000 0.000 0.246 248 N C -0.206 175.280 175.510 -0.041 0.000 1.260 248 N CA 0.399 53.419 53.050 -0.051 0.000 0.897 248 N CB 1.020 39.576 38.487 0.116 0.000 1.110 248 N HN 0.083 nan 8.380 nan 0.000 0.439 249 A N 0.047 122.903 122.820 0.060 0.000 2.515 249 A HA 0.489 4.809 4.320 0.000 0.000 0.298 249 A C -0.395 177.235 177.584 0.078 0.000 1.059 249 A CA -0.914 51.155 52.037 0.053 0.000 0.698 249 A CB 0.450 19.484 19.000 0.057 0.000 1.289 249 A HN 0.574 nan 8.150 nan 0.000 0.404 250 T N 0.595 115.181 114.554 0.054 0.000 2.709 250 T HA 0.368 4.718 4.350 0.000 0.000 0.269 250 T C 1.153 175.890 174.700 0.062 0.000 1.008 250 T CA 0.947 63.078 62.100 0.053 0.000 1.194 250 T CB -0.339 68.551 68.868 0.036 0.000 0.986 250 T HN 2.473 nan 8.240 nan 0.000 0.508 251 G N 2.488 111.328 108.800 0.067 0.000 2.341 251 G HA2 -0.149 3.811 3.960 0.000 0.000 0.278 251 G HA3 -0.149 3.811 3.960 0.000 0.000 0.278 251 G C -0.507 174.444 174.900 0.085 0.000 1.111 251 G CA -0.437 44.703 45.100 0.066 0.000 0.982 251 G HN 0.859 nan 8.290 nan 0.000 0.502 252 D N 0.297 120.765 120.400 0.113 0.000 2.198 252 D HA 0.625 5.265 4.640 0.000 0.000 0.247 252 D C 1.209 177.582 176.300 0.122 0.000 1.010 252 D CA 0.564 54.646 54.000 0.135 0.000 0.880 252 D CB 1.536 42.463 40.800 0.212 0.000 1.209 252 D HN 0.423 nan 8.370 nan 0.000 0.451 253 T N -1.324 113.297 114.554 0.111 0.000 2.849 253 T HA 0.243 4.593 4.350 0.000 0.000 0.284 253 T C 1.384 176.179 174.700 0.159 0.000 1.004 253 T CA -0.555 61.612 62.100 0.111 0.000 1.021 253 T CB 1.100 70.023 68.868 0.092 0.000 1.013 253 T HN 0.294 nan 8.240 nan 0.000 0.527 254 R N 0.999 121.616 120.500 0.196 0.000 2.105 254 R HA -0.082 4.258 4.340 0.000 0.000 0.239 254 R C 2.715 179.184 176.300 0.283 0.000 1.135 254 R CA 1.290 57.592 56.100 0.337 0.000 0.967 254 R CB -1.173 29.341 30.300 0.358 0.000 0.861 254 R HN 0.787 nan 8.270 nan 0.000 0.442 255 A N 1.965 124.936 122.820 0.251 0.000 1.883 255 A HA -0.223 4.097 4.320 0.000 0.000 0.217 255 A C 1.820 179.560 177.584 0.260 0.000 1.186 255 A CA 1.759 53.981 52.037 0.308 0.000 0.624 255 A CB -0.522 18.647 19.000 0.282 0.000 0.822 255 A HN 0.241 nan 8.150 nan 0.000 0.444 256 D N -0.136 120.360 120.400 0.160 0.000 2.133 256 D HA -0.172 4.468 4.640 0.000 0.000 0.195 256 D C 1.925 178.061 176.300 -0.274 0.000 0.997 256 D CA 1.626 55.608 54.000 -0.029 0.000 0.840 256 D CB -0.206 40.598 40.800 0.006 0.000 0.947 256 D HN 0.544 nan 8.370 nan 0.000 0.452 257 I N 1.085 121.628 120.570 -0.046 0.000 2.113 257 I HA -0.270 3.900 4.170 0.000 0.000 0.238 257 I C 2.513 178.512 176.117 -0.197 0.000 1.070 257 I CA 0.918 62.205 61.300 -0.022 0.000 1.332 257 I CB -0.328 37.578 38.000 -0.158 0.000 1.044 257 I HN -0.038 nan 8.210 nan 0.000 0.402 258 I N 0.982 121.376 120.570 -0.293 0.000 2.399 258 I HA -0.311 3.859 4.170 0.000 0.000 0.254 258 I C 2.703 178.729 176.117 -0.152 0.000 1.146 258 I CA 1.199 62.309 61.300 -0.315 0.000 1.412 258 I CB -0.561 37.371 38.000 -0.114 0.000 1.076 258 I HN 0.238 nan 8.210 nan 0.000 0.432 259 A N 0.428 123.143 122.820 -0.176 0.000 1.854 259 A HA -0.192 4.128 4.320 0.000 0.000 0.214 259 A C 2.207 179.717 177.584 -0.124 0.000 1.192 259 A CA 1.316 53.150 52.037 -0.339 0.000 0.611 259 A CB -0.824 17.842 19.000 -0.557 0.000 0.832 259 A HN 0.363 nan 8.150 nan 0.000 0.442 260 H N 0.199 119.291 119.070 0.037 0.000 2.357 260 H HA -0.155 4.401 4.556 0.000 0.000 0.296 260 H C 2.525 178.016 175.328 0.272 0.000 1.108 260 H CA 1.506 57.663 56.048 0.181 0.000 1.273 260 H CB -0.869 29.059 29.762 0.277 0.000 1.367 260 H HN 0.515 nan 8.280 nan 0.000 0.498 261 A N 1.331 124.371 122.820 0.366 0.000 1.851 261 A HA -0.157 4.163 4.320 0.000 0.000 0.216 261 A C 2.736 180.423 177.584 0.172 0.000 1.195 261 A CA 1.720 53.950 52.037 0.322 0.000 0.622 261 A CB -0.980 18.078 19.000 0.098 0.000 0.831 261 A HN 0.338 nan 8.150 nan 0.000 0.444 262 I N -1.631 118.985 120.570 0.076 0.000 2.315 262 I HA -0.306 3.864 4.170 0.000 0.000 0.251 262 I C 2.499 178.657 176.117 0.069 0.000 1.125 262 I CA 1.978 63.302 61.300 0.040 0.000 1.392 262 I CB -0.494 37.485 38.000 -0.034 0.000 1.065 262 I HN 0.600 nan 8.210 nan 0.000 0.424 263 Y N 1.707 122.010 120.300 0.006 0.000 2.133 263 Y HA -0.283 4.267 4.550 0.000 0.000 0.287 263 Y C 2.664 178.586 175.900 0.036 0.000 1.134 263 Y CA 1.721 59.828 58.100 0.010 0.000 1.133 263 Y CB -0.738 37.732 38.460 0.016 0.000 0.987 263 Y HN 0.119 nan 8.280 nan 0.000 0.502 264 Q N -0.253 119.390 119.800 -0.261 0.000 2.217 264 Q HA -0.199 4.141 4.340 0.000 0.000 0.209 264 Q C 2.082 177.936 176.000 -0.243 0.000 0.988 264 Q CA 2.179 57.780 55.803 -0.337 0.000 0.878 264 Q CB -0.193 28.503 28.738 -0.069 0.000 0.909 264 Q HN 0.490 nan 8.270 nan 0.000 0.424 265 V N -0.043 119.797 119.914 -0.124 0.000 2.407 265 V HA -0.241 3.879 4.120 0.000 0.000 0.248 265 V C 2.112 178.174 176.094 -0.053 0.000 1.055 265 V CA 2.114 64.381 62.300 -0.056 0.000 1.049 265 V CB -0.784 31.028 31.823 -0.019 0.000 0.662 265 V HN 0.428 nan 8.190 nan 0.000 0.455 266 T N -0.379 114.094 114.554 -0.134 0.000 2.915 266 T HA -0.157 4.193 4.350 0.000 0.000 0.269 266 T C 1.547 176.185 174.700 -0.102 0.000 1.071 266 T CA 1.036 63.082 62.100 -0.090 0.000 1.132 266 T CB -0.272 68.566 68.868 -0.050 0.000 0.878 266 T HN 0.596 nan 8.240 nan 0.000 0.479 267 E N 1.356 121.410 120.200 -0.242 0.000 2.515 267 E HA -0.030 4.320 4.350 0.000 0.000 0.201 267 E C 1.798 178.472 176.600 0.122 0.000 1.071 267 E CA 0.636 56.960 56.400 -0.127 0.000 0.880 267 E CB -0.024 29.530 29.700 -0.244 0.000 0.828 267 E HN 0.560 nan 8.360 nan 0.000 0.540 268 S N -0.156 115.644 115.700 0.167 0.000 2.559 268 S HA 0.052 4.522 4.470 0.000 0.000 0.226 268 S C 0.361 175.117 174.600 0.259 0.000 1.000 268 S CA -0.333 58.057 58.200 0.316 0.000 0.948 268 S CB 0.413 63.755 63.200 0.236 0.000 0.870 268 S HN 0.048 nan 8.310 nan 0.000 0.497 269 E N -0.363 119.917 120.200 0.135 0.000 2.868 269 E HA -0.163 4.187 4.350 0.000 0.000 0.278 269 E C -0.995 175.429 176.600 -0.294 0.000 1.009 269 E CA 0.748 57.108 56.400 -0.066 0.000 0.856 269 E CB -2.237 27.375 29.700 -0.146 0.000 1.428 269 E HN 0.687 nan 8.360 nan 0.000 0.423 270 F N 0.063 120.003 119.950 -0.016 0.000 2.577 270 F HA 0.363 4.890 4.527 0.000 0.000 0.318 270 F C 0.878 176.663 175.800 -0.025 0.000 1.065 270 F CA -0.484 57.502 58.000 -0.023 0.000 0.929 270 F CB 1.434 40.414 39.000 -0.035 0.000 1.237 270 F HN -0.159 nan 8.300 nan 0.000 0.468 271 S N 1.452 117.263 115.700 0.186 0.000 2.584 271 S HA 0.776 5.246 4.470 0.000 0.000 0.273 271 S C -0.168 174.484 174.600 0.088 0.000 1.311 271 S CA -0.880 57.380 58.200 0.101 0.000 1.034 271 S CB 1.375 64.620 63.200 0.075 0.000 0.939 271 S HN 0.838 nan 8.310 nan 0.000 0.513 272 A N 1.422 124.272 122.820 0.050 0.000 2.351 272 A HA 0.570 4.890 4.320 0.000 0.000 0.257 272 A C 1.175 178.793 177.584 0.056 0.000 1.087 272 A CA -0.168 51.885 52.037 0.026 0.000 0.798 272 A CB 0.605 19.622 19.000 0.029 0.000 1.033 272 A HN 1.004 nan 8.150 nan 0.000 0.488 273 S N 0.650 116.398 115.700 0.080 0.000 2.452 273 S HA 0.462 4.932 4.470 0.000 0.000 0.225 273 S C 0.802 175.517 174.600 0.192 0.000 1.057 273 S CA 1.106 59.399 58.200 0.156 0.000 0.949 273 S CB -0.110 63.235 63.200 0.242 0.000 0.836 273 S HN 1.800 nan 8.310 nan 0.000 0.518 274 G N 0.034 109.006 108.800 0.287 0.000 2.550 274 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 274 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 274 G C -1.958 173.094 174.900 0.254 0.000 1.402 274 G CA -0.822 44.402 45.100 0.208 0.000 0.784 274 G HN 0.289 nan 8.290 nan 0.000 0.482 275 I N 0.505 121.151 120.570 0.127 0.000 2.406 275 I HA 0.404 4.574 4.170 0.000 0.000 0.290 275 I C -0.510 175.647 176.117 0.068 0.000 0.999 275 I CA -1.030 60.349 61.300 0.131 0.000 1.124 275 I CB 2.243 40.294 38.000 0.085 0.000 1.289 275 I HN 0.108 nan 8.210 nan 0.000 0.441 276 V N 7.640 127.630 119.914 0.126 0.000 2.277 276 V HA 0.403 4.523 4.120 0.000 0.000 0.269 276 V C 0.149 176.337 176.094 0.157 0.000 1.036 276 V CA -0.231 62.109 62.300 0.066 0.000 0.821 276 V CB 0.689 32.517 31.823 0.008 0.000 1.052 276 V HN 0.512 nan 8.190 nan 0.000 0.462 277 L N 2.959 124.267 121.223 0.142 0.000 2.335 277 L HA 0.621 4.961 4.340 0.000 0.000 0.268 277 L C 0.406 177.385 176.870 0.182 0.000 1.016 277 L CA -0.742 54.237 54.840 0.231 0.000 0.805 277 L CB 1.389 43.617 42.059 0.282 0.000 1.311 277 L HN 0.451 nan 8.230 nan 0.000 0.456 278 N N 0.724 119.545 118.700 0.201 0.000 2.472 278 N HA 0.173 4.913 4.740 0.000 0.000 0.277 278 N C -2.087 173.536 175.510 0.187 0.000 1.081 278 N CA -1.667 51.475 53.050 0.154 0.000 0.973 278 N CB 1.946 40.507 38.487 0.124 0.000 1.105 278 N HN 0.210 nan 8.380 nan 0.000 0.470 279 P HA -0.217 nan 4.420 nan 0.000 0.219 279 P C 1.225 178.674 177.300 0.249 0.000 1.153 279 P CA 1.530 64.787 63.100 0.260 0.000 0.865 279 P CB 0.271 32.082 31.700 0.186 0.000 0.788 280 R N -0.675 119.913 120.500 0.147 0.000 2.062 280 R HA -0.117 4.223 4.340 0.000 0.000 0.231 280 R C 1.899 178.252 176.300 0.088 0.000 1.136 280 R CA 1.707 57.865 56.100 0.098 0.000 0.948 280 R CB -0.889 29.439 30.300 0.046 0.000 0.845 280 R HN 0.255 nan 8.270 nan 0.000 0.430 281 D N -0.116 120.315 120.400 0.052 0.000 2.104 281 D HA -0.264 4.376 4.640 0.000 0.000 0.194 281 D C 1.604 177.920 176.300 0.027 0.000 0.994 281 D CA 0.908 54.873 54.000 -0.059 0.000 0.830 281 D CB -0.506 40.209 40.800 -0.142 0.000 0.959 281 D HN 0.436 nan 8.370 nan 0.000 0.452 282 W N 1.485 122.776 121.300 -0.015 0.000 2.342 282 W HA -0.284 4.376 4.660 0.000 0.000 0.297 282 W C 2.207 178.670 176.519 -0.094 0.000 1.213 282 W CA 1.490 58.819 57.345 -0.027 0.000 1.251 282 W CB -0.287 29.184 29.460 0.019 0.000 1.136 282 W HN 0.149 nan 8.180 nan 0.000 0.526 283 H N 0.792 119.672 119.070 -0.316 0.000 2.321 283 H HA -0.149 4.407 4.556 0.000 0.000 0.300 283 H C 2.077 177.154 175.328 -0.418 0.000 1.087 283 H CA 2.497 58.281 56.048 -0.439 0.000 1.319 283 H CB -0.656 29.007 29.762 -0.164 0.000 1.379 283 H HN -0.031 nan 8.280 nan 0.000 0.501 284 N N 0.062 118.593 118.700 -0.282 0.000 2.309 284 N HA -0.091 4.649 4.740 0.000 0.000 0.182 284 N C 1.927 177.228 175.510 -0.350 0.000 1.018 284 N CA 1.234 54.110 53.050 -0.290 0.000 0.876 284 N CB 0.044 38.434 38.487 -0.162 0.000 0.972 284 N HN 0.471 nan 8.380 nan 0.000 0.434 285 I N 0.657 120.994 120.570 -0.388 0.000 2.439 285 I HA -0.122 4.048 4.170 0.000 0.000 0.251 285 I C 2.257 177.985 176.117 -0.648 0.000 1.139 285 I CA 0.454 61.544 61.300 -0.351 0.000 1.438 285 I CB -0.160 37.750 38.000 -0.149 0.000 1.085 285 I HN 0.009 nan 8.210 nan 0.000 0.427 286 A N 0.955 123.177 122.820 -0.996 0.000 1.930 286 A HA -0.038 4.282 4.320 0.000 0.000 0.217 286 A C 1.981 179.151 177.584 -0.690 0.000 1.175 286 A CA 1.046 52.407 52.037 -1.127 0.000 0.627 286 A CB -0.634 17.586 19.000 -1.300 0.000 0.815 286 A HN 0.409 nan 8.150 nan 0.000 0.443 287 L N 0.285 121.180 121.223 -0.545 0.000 2.715 287 L HA 0.226 4.566 4.340 0.000 0.000 0.238 287 L C -0.078 176.641 176.870 -0.251 0.000 1.212 287 L CA -0.385 54.300 54.840 -0.259 0.000 1.017 287 L CB -0.513 41.378 42.059 -0.281 0.000 1.269 287 L HN 0.276 nan 8.230 nan 0.000 0.452 288 L N 1.328 122.374 121.223 -0.295 0.000 2.410 288 L HA 0.125 4.465 4.340 0.000 0.000 0.273 288 L C 0.290 176.996 176.870 -0.274 0.000 1.152 288 L CA 0.446 55.147 54.840 -0.232 0.000 0.855 288 L CB 0.587 42.562 42.059 -0.140 0.000 1.129 288 L HN 0.240 nan 8.230 nan 0.000 0.463 289 K N 1.853 122.075 120.400 -0.298 0.000 2.238 289 K HA 0.369 4.689 4.320 0.000 0.000 0.239 289 K C -0.863 175.625 176.600 -0.187 0.000 0.987 289 K CA -0.923 55.157 56.287 -0.344 0.000 0.857 289 K CB 1.510 33.747 32.500 -0.438 0.000 1.154 289 K HN 0.536 nan 8.250 nan 0.000 0.439 290 D N -0.590 119.716 120.400 -0.157 0.000 2.507 290 D HA 0.084 4.724 4.640 0.000 0.000 0.280 290 D C 0.515 176.764 176.300 -0.085 0.000 1.219 290 D CA -0.423 53.522 54.000 -0.093 0.000 1.085 290 D CB 0.202 40.963 40.800 -0.066 0.000 1.134 290 D HN 0.232 nan 8.370 nan 0.000 0.583 291 N N -0.597 118.069 118.700 -0.056 0.000 2.396 291 N HA -0.084 4.656 4.740 0.000 0.000 0.180 291 N C 1.106 176.587 175.510 -0.048 0.000 1.028 291 N CA 0.619 53.641 53.050 -0.046 0.000 0.893 291 N CB -0.015 38.454 38.487 -0.029 0.000 0.967 291 N HN 0.416 nan 8.380 nan 0.000 0.440 292 E N -0.620 119.550 120.200 -0.050 0.000 2.250 292 E HA 0.090 4.440 4.350 0.000 0.000 0.192 292 E C 1.165 177.732 176.600 -0.056 0.000 0.986 292 E CA 0.683 57.057 56.400 -0.043 0.000 0.849 292 E CB 0.244 29.925 29.700 -0.031 0.000 0.797 292 E HN 0.418 nan 8.360 nan 0.000 0.482 293 G N 0.993 109.738 108.800 -0.091 0.000 2.227 293 G HA2 -0.155 3.805 3.960 0.000 0.000 0.168 293 G HA3 -0.155 3.805 3.960 0.000 0.000 0.168 293 G C 0.343 175.144 174.900 -0.166 0.000 1.006 293 G CA -0.497 44.526 45.100 -0.128 0.000 0.684 293 G HN -0.045 nan 8.290 nan 0.000 0.489 294 R N -0.325 120.107 120.500 -0.113 0.000 2.707 294 R HA 0.450 4.790 4.340 0.000 0.000 0.270 294 R C -0.559 175.640 176.300 -0.167 0.000 1.083 294 R CA -0.280 55.791 56.100 -0.048 0.000 1.182 294 R CB 0.025 30.321 30.300 -0.006 0.000 1.084 294 R HN 0.211 nan 8.270 nan 0.000 0.528 295 Y N 1.270 121.524 120.300 -0.077 0.000 2.404 295 Y HA 0.208 4.758 4.550 0.000 0.000 0.344 295 Y C 0.545 176.387 175.900 -0.096 0.000 0.970 295 Y CA -0.539 57.493 58.100 -0.112 0.000 1.180 295 Y CB 0.705 39.078 38.460 -0.144 0.000 1.138 295 Y HN 0.168 nan 8.280 nan 0.000 0.510 296 I N 6.228 126.789 120.570 -0.015 0.000 2.517 296 I HA -0.073 4.097 4.170 0.000 0.000 0.285 296 I C 0.617 176.807 176.117 0.122 0.000 1.106 296 I CA -0.633 60.707 61.300 0.067 0.000 1.402 296 I CB -1.011 37.036 38.000 0.079 0.000 1.399 296 I HN 0.731 nan 8.210 nan 0.000 0.535 297 F N 4.160 124.026 119.950 -0.140 0.000 2.806 297 F HA -0.198 4.329 4.527 0.000 0.000 0.214 297 F C 0.884 176.604 175.800 -0.133 0.000 1.045 297 F CA 0.034 57.951 58.000 -0.138 0.000 0.810 297 F CB -2.281 36.597 39.000 -0.203 0.000 0.651 297 F HN 0.608 nan 8.300 nan 0.000 0.832 298 G N 0.959 109.578 108.800 -0.300 0.000 2.257 298 G HA2 0.351 4.311 3.960 0.000 0.000 0.235 298 G HA3 0.351 4.311 3.960 0.000 0.000 0.235 298 G C 0.870 175.513 174.900 -0.429 0.000 1.225 298 G CA -0.220 44.641 45.100 -0.397 0.000 0.878 298 G HN 1.422 nan 8.290 nan 0.000 0.505 299 G N 2.352 110.795 108.800 -0.595 0.000 3.702 299 G HA2 0.400 4.360 3.960 0.000 0.000 0.288 299 G HA3 0.400 4.360 3.960 0.000 0.000 0.288 299 G C -0.955 173.717 174.900 -0.380 0.000 1.193 299 G CA -0.375 44.454 45.100 -0.453 0.000 0.952 299 G HN 0.477 nan 8.290 nan 0.000 0.544 300 P HA -0.094 nan 4.420 nan 0.000 0.213 300 P C 1.782 179.085 177.300 0.005 0.000 1.170 300 P CA 1.012 64.013 63.100 -0.165 0.000 0.893 300 P CB 0.355 31.977 31.700 -0.129 0.000 0.784 301 Q N -0.193 119.616 119.800 0.015 0.000 2.119 301 Q HA 0.043 4.383 4.340 0.000 0.000 0.201 301 Q C 1.363 177.449 176.000 0.145 0.000 0.972 301 Q CA 1.135 56.991 55.803 0.088 0.000 0.847 301 Q CB -1.189 27.578 28.738 0.049 0.000 0.903 301 Q HN 0.107 nan 8.270 nan 0.000 0.433 302 A N -0.363 122.530 122.820 0.121 0.000 3.048 302 A HA 0.160 4.480 4.320 0.000 0.000 0.264 302 A C 0.192 177.977 177.584 0.335 0.000 1.796 302 A CA -0.037 52.128 52.037 0.212 0.000 1.445 302 A CB -1.093 18.057 19.000 0.250 0.000 1.074 302 A HN 0.404 nan 8.150 nan 0.000 0.621 303 F N -0.234 119.854 119.950 0.229 0.000 2.480 303 F HA -0.003 4.524 4.527 0.000 0.000 0.280 303 F C 2.678 178.540 175.800 0.103 0.000 1.002 303 F CA 1.196 59.351 58.000 0.258 0.000 1.325 303 F CB 0.367 39.472 39.000 0.176 0.000 1.134 303 F HN 0.475 nan 8.300 nan 0.000 0.646 304 T N -1.633 113.101 114.554 0.300 0.000 2.812 304 T HA -0.091 4.259 4.350 0.000 0.000 0.264 304 T C 1.190 175.930 174.700 0.067 0.000 1.042 304 T CA 1.271 63.448 62.100 0.130 0.000 1.140 304 T CB -0.371 68.546 68.868 0.081 0.000 0.870 304 T HN 0.012 nan 8.240 nan 0.000 0.445 305 S N 2.015 117.766 115.700 0.084 0.000 3.681 305 S HA 0.291 4.761 4.470 0.000 0.000 0.203 305 S C 0.840 175.447 174.600 0.012 0.000 1.408 305 S CA -0.610 57.614 58.200 0.039 0.000 0.942 305 S CB -0.525 62.715 63.200 0.066 0.000 1.437 305 S HN 0.539 nan 8.310 nan 0.000 0.482 306 N N 1.978 120.578 118.700 -0.166 0.000 2.609 306 N HA -0.003 4.737 4.740 0.000 0.000 0.190 306 N C 0.243 175.496 175.510 -0.429 0.000 1.157 306 N CA 0.266 52.963 53.050 -0.587 0.000 0.918 306 N CB -0.069 37.595 38.487 -1.371 0.000 0.978 306 N HN 0.603 nan 8.380 nan 0.000 0.448 307 I N 2.245 122.747 120.570 -0.113 0.000 3.841 307 I HA -0.213 3.957 4.170 0.000 0.000 0.304 307 I C 0.775 176.979 176.117 0.145 0.000 1.204 307 I CA 0.098 61.409 61.300 0.018 0.000 1.746 307 I CB -0.739 37.301 38.000 0.066 0.000 1.588 307 I HN 0.149 nan 8.210 nan 0.000 0.744 308 M N 6.751 126.437 119.600 0.144 0.000 2.356 308 M HA -0.044 4.436 4.480 0.000 0.000 0.348 308 M C 0.025 176.599 176.300 0.457 0.000 1.595 308 M CA 0.215 55.757 55.300 0.402 0.000 1.095 308 M CB -0.554 32.286 32.600 0.400 0.000 1.963 308 M HN 0.454 nan 8.290 nan 0.000 0.459 309 W N 2.958 124.291 121.300 0.055 0.000 2.086 309 W HA -0.294 4.366 4.660 0.000 0.000 0.247 309 W C 1.217 177.738 176.519 0.002 0.000 0.986 309 W CA 1.774 59.068 57.345 -0.085 0.000 0.466 309 W CB -1.967 27.417 29.460 -0.128 0.000 1.993 309 W HN 1.204 nan 8.180 nan 0.000 1.433 310 G N -1.524 107.431 108.800 0.258 0.000 2.507 310 G HA2 -0.004 3.956 3.960 0.000 0.000 0.205 310 G HA3 -0.004 3.956 3.960 0.000 0.000 0.205 310 G C -0.440 174.532 174.900 0.121 0.000 0.996 310 G CA -0.435 44.763 45.100 0.164 0.000 0.776 310 G HN 0.172 nan 8.290 nan 0.000 0.532 311 L N 2.974 124.272 121.223 0.125 0.000 2.276 311 L HA 0.381 4.721 4.340 0.000 0.000 0.286 311 L C -1.821 175.079 176.870 0.051 0.000 1.024 311 L CA -2.196 52.694 54.840 0.083 0.000 0.826 311 L CB 1.653 43.761 42.059 0.082 0.000 1.211 311 L HN -0.087 nan 8.230 nan 0.000 0.422 312 P HA -0.085 nan 4.420 nan 0.000 0.242 312 P C -0.046 177.225 177.300 -0.050 0.000 1.116 312 P CA 0.270 63.363 63.100 -0.012 0.000 0.954 312 P CB 0.119 31.820 31.700 0.003 0.000 0.908 313 V N 5.078 124.910 119.914 -0.136 0.000 2.881 313 V HA 0.070 4.190 4.120 0.000 0.000 0.303 313 V C 0.927 176.910 176.094 -0.185 0.000 1.070 313 V CA -0.101 62.082 62.300 -0.195 0.000 1.074 313 V CB 1.587 33.147 31.823 -0.438 0.000 1.012 313 V HN 0.240 nan 8.190 nan 0.000 0.482 314 V N 5.545 125.371 119.914 -0.148 0.000 2.305 314 V HA 0.276 4.396 4.120 0.000 0.000 0.275 314 V C -1.909 174.128 176.094 -0.095 0.000 1.020 314 V CA -1.169 61.057 62.300 -0.122 0.000 0.811 314 V CB 1.528 33.267 31.823 -0.141 0.000 1.031 314 V HN 0.824 nan 8.190 nan 0.000 0.439 315 P HA 0.051 nan 4.420 nan 0.000 0.249 315 P C 0.459 177.778 177.300 0.031 0.000 1.686 315 P CA -0.062 63.038 63.100 -0.001 0.000 0.873 315 P CB -0.466 31.268 31.700 0.056 0.000 1.828 316 T N 1.737 116.289 114.554 -0.004 0.000 2.933 316 T HA -0.027 4.323 4.350 0.000 0.000 0.306 316 T C 1.603 176.314 174.700 0.018 0.000 1.045 316 T CA 0.092 62.187 62.100 -0.009 0.000 1.143 316 T CB 0.731 69.575 68.868 -0.040 0.000 1.003 316 T HN 0.125 nan 8.240 nan 0.000 0.540 317 K N 2.887 123.293 120.400 0.010 0.000 1.985 317 K HA -0.033 4.287 4.320 0.000 0.000 0.210 317 K C 2.555 179.161 176.600 0.010 0.000 1.047 317 K CA 1.500 57.797 56.287 0.015 0.000 0.932 317 K CB -1.141 31.360 32.500 0.001 0.000 0.716 317 K HN 0.724 nan 8.250 nan 0.000 0.439 318 A N 1.421 124.235 122.820 -0.009 0.000 2.159 318 A HA -0.205 4.115 4.320 0.000 0.000 0.222 318 A C 1.254 178.844 177.584 0.010 0.000 1.163 318 A CA 1.041 53.072 52.037 -0.011 0.000 0.664 318 A CB -0.548 18.436 19.000 -0.028 0.000 0.803 318 A HN 0.359 nan 8.150 nan 0.000 0.470 319 Q N 0.389 120.205 119.800 0.027 0.000 2.296 319 Q HA 0.521 4.861 4.340 0.000 0.000 0.263 319 Q C 0.033 176.070 176.000 0.061 0.000 1.026 319 Q CA 0.398 56.232 55.803 0.052 0.000 0.912 319 Q CB 0.441 29.226 28.738 0.079 0.000 1.198 319 Q HN 0.480 nan 8.270 nan 0.000 0.407 320 A N 3.992 126.844 122.820 0.053 0.000 2.584 320 A HA 0.386 4.706 4.320 0.000 0.000 0.239 320 A C 0.188 177.817 177.584 0.076 0.000 1.043 320 A CA 0.382 52.450 52.037 0.052 0.000 0.756 320 A CB -0.330 18.695 19.000 0.041 0.000 0.963 320 A HN 0.994 nan 8.150 nan 0.000 0.511 321 A N 2.177 125.036 122.820 0.065 0.000 2.546 321 A HA 0.475 4.795 4.320 0.000 0.000 0.243 321 A C 1.733 179.372 177.584 0.092 0.000 1.063 321 A CA 0.897 52.977 52.037 0.071 0.000 0.757 321 A CB -0.673 18.355 19.000 0.047 0.000 0.991 321 A HN 2.796 nan 8.150 nan 0.000 0.503 322 G N 1.953 110.828 108.800 0.125 0.000 2.195 322 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 322 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 322 G C 0.403 175.496 174.900 0.321 0.000 0.984 322 G CA 0.525 45.747 45.100 0.204 0.000 0.633 322 G HN 1.247 nan 8.290 nan 0.000 0.525 323 T N 1.229 115.925 114.554 0.236 0.000 2.855 323 T HA 0.676 5.026 4.350 0.000 0.000 0.281 323 T C -0.539 174.319 174.700 0.265 0.000 1.007 323 T CA 0.162 62.346 62.100 0.140 0.000 1.009 323 T CB 1.509 70.404 68.868 0.044 0.000 0.983 323 T HN 0.993 nan 8.240 nan 0.000 0.455 324 F N -0.519 119.523 119.950 0.153 0.000 2.576 324 F HA 0.828 5.355 4.527 0.000 0.000 0.313 324 F C -0.697 175.157 175.800 0.090 0.000 1.078 324 F CA -1.026 57.064 58.000 0.150 0.000 0.921 324 F CB 1.289 40.385 39.000 0.159 0.000 1.232 324 F HN 0.344 nan 8.300 nan 0.000 0.459 325 T N 3.056 117.866 114.554 0.427 0.000 2.890 325 T HA 0.612 4.962 4.350 0.000 0.000 0.295 325 T C -1.244 173.716 174.700 0.433 0.000 0.993 325 T CA -0.567 61.748 62.100 0.359 0.000 0.979 325 T CB 1.439 70.479 68.868 0.286 0.000 0.967 325 T HN 0.618 nan 8.240 nan 0.000 0.441 326 V N 2.569 122.703 119.914 0.367 0.000 2.604 326 V HA 0.991 5.111 4.120 0.000 0.000 0.305 326 V C 0.458 176.579 176.094 0.044 0.000 1.043 326 V CA -0.227 62.235 62.300 0.269 0.000 0.888 326 V CB 1.789 33.729 31.823 0.195 0.000 0.995 326 V HN 1.128 nan 8.190 nan 0.000 0.429 327 G N 2.423 111.104 108.800 -0.199 0.000 2.488 327 G HA2 0.523 4.483 3.960 0.000 0.000 0.301 327 G HA3 0.523 4.483 3.960 0.000 0.000 0.301 327 G C -0.279 174.236 174.900 -0.642 0.000 1.339 327 G CA 0.018 44.750 45.100 -0.614 0.000 0.803 327 G HN 0.975 nan 8.290 nan 0.000 0.482 328 G N -0.286 108.192 108.800 -0.536 0.000 4.420 328 G HA2 0.462 4.422 3.960 0.000 0.000 0.299 328 G HA3 0.462 4.422 3.960 0.000 0.000 0.299 328 G C 0.910 175.650 174.900 -0.267 0.000 1.343 328 G CA -0.278 44.665 45.100 -0.262 0.000 1.272 328 G HN 0.385 nan 8.290 nan 0.000 0.610 329 F N 1.773 121.706 119.950 -0.029 0.000 2.064 329 F HA -0.356 4.171 4.527 0.000 0.000 0.292 329 F C 2.660 178.411 175.800 -0.081 0.000 1.107 329 F CA 1.878 59.847 58.000 -0.052 0.000 1.243 329 F CB -0.206 38.772 39.000 -0.036 0.000 0.949 329 F HN 0.445 nan 8.300 nan 0.000 0.506 330 D N -0.144 120.331 120.400 0.125 0.000 2.417 330 D HA -0.221 4.419 4.640 0.000 0.000 0.225 330 D C 1.350 177.637 176.300 -0.022 0.000 0.983 330 D CA 1.353 55.373 54.000 0.033 0.000 0.949 330 D CB -0.481 40.345 40.800 0.044 0.000 0.879 330 D HN 0.443 nan 8.370 nan 0.000 0.520 331 M N -1.118 118.445 119.600 -0.061 0.000 2.414 331 M HA 0.357 4.837 4.480 0.000 0.000 0.393 331 M C 0.902 177.090 176.300 -0.187 0.000 1.055 331 M CA -0.079 55.164 55.300 -0.096 0.000 0.937 331 M CB 1.603 34.161 32.600 -0.070 0.000 1.631 331 M HN 0.134 nan 8.290 nan 0.000 0.567 332 A N -0.248 122.457 122.820 -0.191 0.000 2.074 332 A HA 0.459 4.779 4.320 0.000 0.000 0.200 332 A C 0.746 178.205 177.584 -0.210 0.000 1.335 332 A CA 0.370 52.285 52.037 -0.203 0.000 0.922 332 A CB 0.561 19.426 19.000 -0.225 0.000 0.972 332 A HN 0.255 nan 8.150 nan 0.000 0.475 333 S N -0.989 114.551 115.700 -0.266 0.000 2.595 333 S HA 0.643 5.113 4.470 0.000 0.000 0.281 333 S C -0.921 173.381 174.600 -0.497 0.000 1.117 333 S CA -0.568 57.364 58.200 -0.445 0.000 0.873 333 S CB 1.870 64.839 63.200 -0.385 0.000 1.108 333 S HN 0.469 nan 8.310 nan 0.000 0.477 334 Q N 1.041 120.456 119.800 -0.641 0.000 2.359 334 Q HA 0.630 4.970 4.340 0.000 0.000 0.274 334 Q C -1.945 173.664 176.000 -0.651 0.000 1.074 334 Q CA -0.637 54.769 55.803 -0.661 0.000 0.810 334 Q CB 1.750 29.956 28.738 -0.888 0.000 1.342 334 Q HN 0.519 nan 8.270 nan 0.000 0.427 335 V N 4.089 123.682 119.914 -0.535 0.000 2.407 335 V HA 0.411 4.531 4.120 0.000 0.000 0.278 335 V C -0.792 175.027 176.094 -0.457 0.000 1.037 335 V CA -0.240 61.853 62.300 -0.345 0.000 0.900 335 V CB 0.559 32.270 31.823 -0.186 0.000 0.983 335 V HN 0.587 nan 8.190 nan 0.000 0.459 336 F N 2.677 122.604 119.950 -0.039 0.000 2.388 336 F HA 0.423 4.950 4.527 0.000 0.000 0.358 336 F C 0.514 176.312 175.800 -0.003 0.000 1.122 336 F CA -0.677 57.317 58.000 -0.010 0.000 1.056 336 F CB 1.088 40.096 39.000 0.013 0.000 1.155 336 F HN 0.420 nan 8.300 nan 0.000 0.461 337 D N 3.024 123.503 120.400 0.132 0.000 2.317 337 D HA 0.163 4.803 4.640 0.000 0.000 0.234 337 D C 1.019 177.373 176.300 0.091 0.000 1.112 337 D CA -0.185 53.865 54.000 0.084 0.000 0.840 337 D CB 1.876 42.699 40.800 0.038 0.000 1.078 337 D HN 0.459 nan 8.370 nan 0.000 0.486 338 R N 2.938 123.484 120.500 0.078 0.000 2.146 338 R HA 0.216 4.556 4.340 0.000 0.000 0.206 338 R C 0.126 176.452 176.300 0.044 0.000 1.049 338 R CA 0.704 56.840 56.100 0.060 0.000 1.029 338 R CB 0.402 30.733 30.300 0.051 0.000 0.949 338 R HN 0.486 nan 8.270 nan 0.000 0.471 339 M N 0.833 120.457 119.600 0.040 0.000 2.322 339 M HA 0.283 4.763 4.480 0.000 0.000 0.285 339 M C -1.642 174.676 176.300 0.030 0.000 1.119 339 M CA -0.743 54.576 55.300 0.032 0.000 0.953 339 M CB 1.886 34.504 32.600 0.030 0.000 1.701 339 M HN -0.009 nan 8.290 nan 0.000 0.479 340 D N 2.775 123.190 120.400 0.025 0.000 2.419 340 D HA 0.133 4.773 4.640 0.000 0.000 0.236 340 D C 0.018 176.333 176.300 0.025 0.000 1.165 340 D CA 0.529 54.542 54.000 0.022 0.000 0.882 340 D CB 1.015 41.825 40.800 0.018 0.000 1.201 340 D HN 0.767 nan 8.370 nan 0.000 0.443 341 A N 2.395 125.229 122.820 0.023 0.000 2.500 341 A HA 0.170 4.490 4.320 0.000 0.000 0.285 341 A C 0.421 178.026 177.584 0.033 0.000 1.183 341 A CA 0.317 52.371 52.037 0.029 0.000 0.851 341 A CB -0.215 18.798 19.000 0.022 0.000 1.091 341 A HN 0.358 nan 8.150 nan 0.000 0.521 342 T N 2.126 116.703 114.554 0.039 0.000 2.902 342 T HA 0.514 4.864 4.350 0.000 0.000 0.283 342 T C -0.233 174.496 174.700 0.048 0.000 1.009 342 T CA -0.284 61.838 62.100 0.037 0.000 1.051 342 T CB 1.356 70.242 68.868 0.030 0.000 0.999 342 T HN 0.367 nan 8.240 nan 0.000 0.474 343 V N 3.394 123.333 119.914 0.042 0.000 2.487 343 V HA 0.475 4.595 4.120 0.000 0.000 0.298 343 V C -0.130 175.983 176.094 0.032 0.000 1.028 343 V CA -0.670 61.658 62.300 0.047 0.000 0.860 343 V CB 1.716 33.568 31.823 0.047 0.000 0.991 343 V HN 0.842 nan 8.190 nan 0.000 0.427 344 E N 2.819 123.036 120.200 0.028 0.000 2.336 344 E HA 0.806 5.156 4.350 0.000 0.000 0.267 344 E C -1.721 174.887 176.600 0.013 0.000 0.906 344 E CA -0.782 55.628 56.400 0.016 0.000 0.781 344 E CB 3.019 32.724 29.700 0.009 0.000 1.261 344 E HN 0.399 nan 8.360 nan 0.000 0.436 345 V N 1.214 121.134 119.914 0.010 0.000 2.668 345 V HA 0.346 4.466 4.120 0.000 0.000 0.304 345 V C -0.587 175.510 176.094 0.005 0.000 1.071 345 V CA -0.706 61.601 62.300 0.011 0.000 0.894 345 V CB 1.977 33.813 31.823 0.023 0.000 1.008 345 V HN 0.565 nan 8.190 nan 0.000 0.425 346 S N 2.881 118.580 115.700 -0.002 0.000 2.607 346 S HA 0.638 5.108 4.470 0.000 0.000 0.303 346 S C 0.525 175.132 174.600 0.012 0.000 1.086 346 S CA -0.777 57.418 58.200 -0.009 0.000 0.995 346 S CB 2.296 65.476 63.200 -0.034 0.000 1.084 346 S HN 0.774 nan 8.310 nan 0.000 0.507 347 R N 0.566 121.077 120.500 0.018 0.000 2.435 347 R HA 0.196 4.536 4.340 0.000 0.000 0.221 347 R C 0.325 176.670 176.300 0.074 0.000 0.885 347 R CA 0.126 56.270 56.100 0.073 0.000 1.018 347 R CB 0.387 30.754 30.300 0.113 0.000 1.259 347 R HN 0.556 nan 8.270 nan 0.000 0.597 348 E N 1.078 121.257 120.200 -0.035 0.000 2.444 348 E HA 0.019 4.369 4.350 0.000 0.000 0.191 348 E C -0.819 175.738 176.600 -0.072 0.000 1.041 348 E CA -0.090 56.239 56.400 -0.118 0.000 0.883 348 E CB 0.401 29.963 29.700 -0.230 0.000 1.024 348 E HN 0.083 nan 8.360 nan 0.000 0.470 349 D N 1.099 121.472 120.400 -0.044 0.000 2.280 349 D HA 0.134 4.774 4.640 0.000 0.000 0.243 349 D C -0.086 176.182 176.300 -0.053 0.000 1.129 349 D CA -0.031 53.930 54.000 -0.065 0.000 0.848 349 D CB 0.367 41.114 40.800 -0.088 0.000 1.107 349 D HN -0.039 nan 8.370 nan 0.000 0.471 350 R N 1.837 122.303 120.500 -0.056 0.000 3.773 350 R HA -0.187 4.153 4.340 0.000 0.000 0.514 350 R C -0.255 176.047 176.300 0.004 0.000 0.241 350 R CA 1.041 57.115 56.100 -0.043 0.000 1.604 350 R CB -0.792 29.459 30.300 -0.081 0.000 1.012 350 R HN 0.732 nan 8.270 nan 0.000 0.561 351 D N 0.800 121.205 120.400 0.008 0.000 2.636 351 D HA -0.027 4.613 4.640 0.000 0.000 0.256 351 D C 0.463 176.792 176.300 0.048 0.000 1.280 351 D CA 0.345 54.366 54.000 0.035 0.000 0.910 351 D CB -0.358 40.456 40.800 0.022 0.000 1.045 351 D HN 0.251 nan 8.370 nan 0.000 0.472 352 N N 0.058 118.797 118.700 0.066 0.000 2.258 352 N HA -0.031 4.709 4.740 0.000 0.000 0.183 352 N C 1.098 176.679 175.510 0.119 0.000 1.029 352 N CA 0.194 53.289 53.050 0.076 0.000 0.857 352 N CB -0.648 37.879 38.487 0.067 0.000 1.008 352 N HN 0.181 nan 8.380 nan 0.000 0.433 353 F N 1.928 121.872 119.950 -0.010 0.000 2.111 353 F HA -0.219 4.308 4.527 0.000 0.000 0.300 353 F C 1.958 177.757 175.800 -0.003 0.000 1.088 353 F CA 1.342 59.338 58.000 -0.006 0.000 1.243 353 F CB -0.273 38.721 39.000 -0.010 0.000 0.996 353 F HN -0.035 nan 8.300 nan 0.000 0.483 354 V N -3.394 116.507 119.914 -0.020 0.000 3.125 354 V HA 0.065 4.185 4.120 0.000 0.000 0.249 354 V C 1.688 177.738 176.094 -0.074 0.000 1.113 354 V CA 0.899 63.131 62.300 -0.114 0.000 1.106 354 V CB -0.587 31.221 31.823 -0.026 0.000 0.768 354 V HN 0.147 nan 8.190 nan 0.000 0.468 355 K N 1.068 121.453 120.400 -0.025 0.000 2.458 355 K HA 0.195 4.515 4.320 0.000 0.000 0.194 355 K C -0.229 176.359 176.600 -0.019 0.000 1.024 355 K CA 0.129 56.407 56.287 -0.014 0.000 1.108 355 K CB -0.205 32.300 32.500 0.009 0.000 0.846 355 K HN 0.557 nan 8.250 nan 0.000 0.518 356 N N 1.147 119.822 118.700 -0.042 0.000 2.648 356 N HA -0.206 4.534 4.740 0.000 0.000 0.265 356 N C -0.747 174.766 175.510 0.004 0.000 1.100 356 N CA 0.944 53.973 53.050 -0.035 0.000 0.715 356 N CB -0.773 37.691 38.487 -0.038 0.000 0.881 356 N HN 0.208 nan 8.380 nan 0.000 0.548 357 M N 0.322 119.937 119.600 0.025 0.000 2.744 357 M HA 0.762 5.242 4.480 0.000 0.000 0.283 357 M C -1.702 174.633 176.300 0.058 0.000 1.275 357 M CA -0.673 54.654 55.300 0.044 0.000 0.796 357 M CB 1.780 34.407 32.600 0.046 0.000 1.739 357 M HN 0.184 nan 8.290 nan 0.000 0.454 358 L N -0.088 121.172 121.223 0.061 0.000 2.641 358 L HA 0.448 4.788 4.340 0.000 0.000 0.261 358 L C -1.223 175.681 176.870 0.057 0.000 0.926 358 L CA -0.015 54.861 54.840 0.059 0.000 0.917 358 L CB 2.518 44.613 42.059 0.061 0.000 1.361 358 L HN 0.685 nan 8.230 nan 0.000 0.417 359 T N 4.935 119.507 114.554 0.029 0.000 2.749 359 T HA 0.489 4.839 4.350 0.000 0.000 0.295 359 T C 0.292 175.011 174.700 0.032 0.000 0.936 359 T CA 0.155 62.267 62.100 0.021 0.000 1.060 359 T CB 0.214 69.034 68.868 -0.081 0.000 0.904 359 T HN 0.301 nan 8.240 nan 0.000 0.500 360 I N 5.009 125.619 120.570 0.067 0.000 2.317 360 I HA 0.213 4.383 4.170 0.000 0.000 0.286 360 I C -0.385 175.722 176.117 -0.015 0.000 1.119 360 I CA -0.512 60.804 61.300 0.027 0.000 1.228 360 I CB 0.337 38.353 38.000 0.026 0.000 1.476 360 I HN 0.305 nan 8.210 nan 0.000 0.514 361 L N 6.426 127.646 121.223 -0.005 0.000 2.276 361 L HA 0.372 4.712 4.340 0.000 0.000 0.286 361 L C -0.566 176.311 176.870 0.011 0.000 1.061 361 L CA 0.116 54.953 54.840 -0.004 0.000 0.807 361 L CB 1.206 43.254 42.059 -0.019 0.000 1.177 361 L HN 0.564 nan 8.230 nan 0.000 0.429 362 C N 6.612 125.936 119.300 0.040 0.000 2.344 362 C HA 0.569 5.029 4.460 0.000 0.000 0.326 362 C C -0.236 174.833 174.990 0.132 0.000 1.201 362 C CA -0.589 58.501 59.018 0.121 0.000 1.410 362 C CB 0.123 28.021 27.740 0.262 0.000 2.070 362 C HN 0.956 nan 8.230 nan 0.000 0.445 363 E N 4.123 124.373 120.200 0.085 0.000 2.266 363 E HA 0.646 4.996 4.350 0.000 0.000 0.277 363 E C -0.752 175.888 176.600 0.066 0.000 1.018 363 E CA -0.395 56.049 56.400 0.074 0.000 0.840 363 E CB 1.737 31.466 29.700 0.049 0.000 1.082 363 E HN 0.774 nan 8.360 nan 0.000 0.395 364 E N 2.305 122.543 120.200 0.063 0.000 2.354 364 E HA 0.225 4.575 4.350 0.000 0.000 0.283 364 E C -1.396 175.233 176.600 0.048 0.000 0.938 364 E CA -0.816 55.615 56.400 0.050 0.000 0.777 364 E CB 1.543 31.271 29.700 0.047 0.000 1.222 364 E HN 0.555 nan 8.360 nan 0.000 0.423 365 R N 4.316 124.843 120.500 0.044 0.000 2.272 365 R HA 0.446 4.786 4.340 0.000 0.000 0.323 365 R C -0.269 176.064 176.300 0.055 0.000 1.002 365 R CA -0.403 55.724 56.100 0.046 0.000 0.900 365 R CB 0.829 31.153 30.300 0.040 0.000 1.151 365 R HN 0.367 nan 8.270 nan 0.000 0.507 366 L N 1.078 122.336 121.223 0.059 0.000 2.347 366 L HA 0.857 5.197 4.340 0.000 0.000 0.268 366 L C 0.013 176.942 176.870 0.097 0.000 1.019 366 L CA -1.141 53.744 54.840 0.075 0.000 0.806 366 L CB 1.676 43.769 42.059 0.057 0.000 1.339 366 L HN 0.635 nan 8.230 nan 0.000 0.463 367 A N 1.810 124.717 122.820 0.145 0.000 2.562 367 A HA 0.410 4.730 4.320 0.000 0.000 0.297 367 A C -1.544 176.215 177.584 0.291 0.000 1.100 367 A CA -0.409 51.734 52.037 0.177 0.000 0.914 367 A CB 0.622 19.701 19.000 0.132 0.000 1.490 367 A HN 0.381 nan 8.150 nan 0.000 0.391 368 L N 2.748 124.082 121.223 0.185 0.000 2.278 368 L HA 0.739 5.079 4.340 0.000 0.000 0.287 368 L C 0.518 177.467 176.870 0.133 0.000 1.072 368 L CA 0.372 55.278 54.840 0.109 0.000 0.819 368 L CB 0.792 42.881 42.059 0.049 0.000 1.176 368 L HN 0.929 nan 8.230 nan 0.000 0.435 369 A N 4.664 127.557 122.820 0.122 0.000 2.279 369 A HA 0.592 4.912 4.320 0.000 0.000 0.303 369 A C -0.533 176.815 177.584 -0.394 0.000 1.108 369 A CA -0.378 51.768 52.037 0.181 0.000 0.830 369 A CB 0.385 19.664 19.000 0.465 0.000 1.106 369 A HN 0.812 nan 8.150 nan 0.000 0.493 370 H N 1.678 120.739 119.070 -0.014 0.000 2.651 370 H HA 0.181 4.737 4.556 0.000 0.000 0.252 370 H C -0.184 175.110 175.328 -0.055 0.000 1.365 370 H CA -0.133 55.880 56.048 -0.058 0.000 1.539 370 H CB 0.179 29.978 29.762 0.062 0.000 1.621 370 H HN 0.877 nan 8.280 nan 0.000 0.526 371 Y N 1.436 121.582 120.300 -0.257 0.000 2.036 371 Y HA -0.096 4.454 4.550 0.000 0.000 0.273 371 Y C 1.000 176.832 175.900 -0.113 0.000 1.135 371 Y CA 0.591 58.525 58.100 -0.277 0.000 1.106 371 Y CB 0.359 38.661 38.460 -0.264 0.000 0.976 371 Y HN -0.004 nan 8.280 nan 0.000 0.483 372 R N 0.574 121.101 120.500 0.044 0.000 2.287 372 R HA 0.174 4.514 4.340 0.000 0.000 0.316 372 R C -2.373 173.893 176.300 -0.057 0.000 1.050 372 R CA -1.605 54.463 56.100 -0.053 0.000 0.983 372 R CB 1.020 31.178 30.300 -0.237 0.000 1.140 372 R HN 0.106 nan 8.270 nan 0.000 0.528 373 P HA -0.104 nan 4.420 nan 0.000 0.216 373 P C 0.877 178.156 177.300 -0.035 0.000 1.153 373 P CA 1.188 64.283 63.100 -0.008 0.000 0.848 373 P CB 0.347 32.050 31.700 0.006 0.000 0.787 374 T N -0.661 113.877 114.554 -0.027 0.000 2.946 374 T HA -0.111 4.239 4.350 0.000 0.000 0.271 374 T C 1.763 176.442 174.700 -0.036 0.000 1.104 374 T CA 1.363 63.458 62.100 -0.009 0.000 1.114 374 T CB -0.734 68.162 68.868 0.047 0.000 0.867 374 T HN 0.083 nan 8.240 nan 0.000 0.513 375 A N 0.565 123.325 122.820 -0.100 0.000 2.119 375 A HA 0.274 4.594 4.320 0.000 0.000 0.216 375 A C 0.951 178.421 177.584 -0.190 0.000 1.152 375 A CA 0.396 52.340 52.037 -0.155 0.000 0.708 375 A CB -0.273 18.549 19.000 -0.296 0.000 0.805 375 A HN 0.527 nan 8.150 nan 0.000 0.460 376 I N 0.021 120.496 120.570 -0.159 0.000 2.460 376 I HA 0.476 4.646 4.170 0.000 0.000 0.298 376 I C -0.755 175.335 176.117 -0.046 0.000 0.989 376 I CA -0.580 60.622 61.300 -0.163 0.000 1.173 376 I CB 1.759 39.684 38.000 -0.124 0.000 1.338 376 I HN 0.009 nan 8.210 nan 0.000 0.456 377 I N 4.962 125.539 120.570 0.012 0.000 2.647 377 I HA 0.411 4.581 4.170 0.000 0.000 0.295 377 I C -0.610 175.557 176.117 0.083 0.000 1.078 377 I CA -0.746 60.600 61.300 0.077 0.000 1.048 377 I CB 2.365 40.460 38.000 0.159 0.000 1.239 377 I HN 0.486 nan 8.210 nan 0.000 0.421 378 K N 3.876 124.279 120.400 0.004 0.000 2.463 378 K HA 0.765 5.085 4.320 0.000 0.000 0.255 378 K C -0.873 175.522 176.600 -0.342 0.000 0.942 378 K CA -0.355 55.843 56.287 -0.148 0.000 0.814 378 K CB 2.116 34.563 32.500 -0.088 0.000 1.122 378 K HN 0.879 nan 8.250 nan 0.000 0.425 379 G N 1.058 109.255 108.800 -1.004 0.000 2.818 379 G HA2 0.602 4.562 3.960 0.000 0.000 0.286 379 G HA3 0.602 4.562 3.960 0.000 0.000 0.286 379 G C -1.352 172.900 174.900 -1.080 0.000 1.364 379 G CA -0.530 43.865 45.100 -1.175 0.000 0.938 379 G HN 0.431 nan 8.290 nan 0.000 0.490 380 T N 0.447 114.668 114.554 -0.556 0.000 2.928 380 T HA 0.399 4.749 4.350 0.000 0.000 0.296 380 T C -1.023 173.675 174.700 -0.003 0.000 1.000 380 T CA -0.279 61.714 62.100 -0.177 0.000 0.989 380 T CB 1.128 69.969 68.868 -0.045 0.000 1.005 380 T HN 0.281 nan 8.240 nan 0.000 0.442 381 F N 2.106 122.148 119.950 0.153 0.000 2.541 381 F HA 0.327 4.854 4.527 0.000 0.000 0.378 381 F C 1.302 177.165 175.800 0.104 0.000 1.068 381 F CA -0.096 58.002 58.000 0.163 0.000 1.199 381 F CB 0.607 39.702 39.000 0.158 0.000 1.091 381 F HN 0.405 nan 8.300 nan 0.000 0.555 382 S N 3.229 119.070 115.700 0.234 0.000 2.488 382 S HA 0.654 5.124 4.470 0.000 0.000 0.310 382 S C -0.497 174.192 174.600 0.147 0.000 1.093 382 S CA -0.261 58.036 58.200 0.161 0.000 1.129 382 S CB -0.351 62.921 63.200 0.120 0.000 0.989 382 S HN 0.773 nan 8.310 nan 0.000 0.479 383 S N 0.000 115.779 115.700 0.132 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.260 58.200 0.100 0.000 1.107 383 S CB 0.000 63.265 63.200 0.109 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517