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 3gl0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.247 177.584 -0.562 0.000 1.274 2 A CA 0.000 51.780 52.037 -0.429 0.000 0.836 2 A CB 0.000 18.695 19.000 -0.508 0.000 0.831 3 T N 0.234 114.468 114.554 -0.533 0.000 2.733 3 T HA 0.764 5.114 4.350 -0.000 0.000 0.294 3 T C -0.525 173.897 174.700 -0.463 0.000 0.956 3 T CA -0.214 61.665 62.100 -0.369 0.000 0.987 3 T CB -0.100 68.678 68.868 -0.151 0.000 0.920 3 T HN 0.429 nan 8.240 nan 0.000 0.470 4 F N 1.147 121.115 119.950 0.030 0.000 2.579 4 F HA 0.579 5.106 4.527 -0.000 0.000 0.324 4 F C -0.154 175.674 175.800 0.047 0.000 1.058 4 F CA -1.771 56.245 58.000 0.026 0.000 0.944 4 F CB 1.814 40.761 39.000 -0.089 0.000 1.245 4 F HN 0.297 nan 8.300 nan 0.000 0.477 5 V N 3.247 123.349 119.914 0.313 0.000 2.339 5 V HA 0.281 4.401 4.120 -0.000 0.000 0.261 5 V C 0.926 177.111 176.094 0.152 0.000 1.058 5 V CA -0.225 62.200 62.300 0.209 0.000 0.897 5 V CB 0.577 32.539 31.823 0.231 0.000 1.052 5 V HN 0.706 nan 8.190 nan 0.000 0.480 6 R N 2.366 122.887 120.500 0.035 0.000 2.127 6 R HA 0.090 4.430 4.340 -0.000 0.000 0.217 6 R C 0.390 176.460 176.300 -0.383 0.000 1.074 6 R CA 0.340 56.385 56.100 -0.091 0.000 0.991 6 R CB 0.138 30.406 30.300 -0.052 0.000 0.895 6 R HN 0.538 nan 8.270 nan 0.000 0.450 7 N N 1.381 119.862 118.700 -0.365 0.000 3.124 7 N HA 0.229 4.968 4.740 -0.000 0.000 0.284 7 N C -1.063 173.879 175.510 -0.946 0.000 1.209 7 N CA 0.227 52.870 53.050 -0.678 0.000 1.149 7 N CB 1.163 39.642 38.487 -0.013 0.000 1.434 7 N HN 0.199 nan 8.380 nan 0.000 0.529 8 A N 0.545 122.452 122.820 -1.521 0.000 2.597 8 A HA 0.478 4.797 4.320 -0.000 0.000 0.292 8 A C -1.753 175.395 177.584 -0.726 0.000 1.057 8 A CA -0.877 50.650 52.037 -0.851 0.000 0.674 8 A CB 0.651 19.401 19.000 -0.416 0.000 1.278 8 A HN 0.335 nan 8.150 nan 0.000 0.416 9 W N 0.390 121.597 121.300 -0.155 0.000 2.315 9 W HA 0.629 5.289 4.660 -0.000 0.000 0.316 9 W C -0.615 175.910 176.519 0.010 0.000 1.211 9 W CA 0.599 58.019 57.345 0.125 0.000 1.201 9 W CB 0.765 30.307 29.460 0.138 0.000 1.184 9 W HN 0.585 nan 8.180 nan 0.000 0.544 10 Y N 1.009 121.631 120.300 0.536 0.000 2.499 10 Y HA 0.459 5.009 4.550 -0.001 0.000 0.347 10 Y C -0.004 175.956 175.900 0.100 0.000 0.987 10 Y CA -1.466 56.819 58.100 0.308 0.000 1.044 10 Y CB 1.253 39.751 38.460 0.062 0.000 1.245 10 Y HN -0.078 nan 8.280 nan 0.000 0.461 11 V N 3.069 122.855 119.914 -0.213 0.000 2.470 11 V HA 0.160 4.280 4.120 -0.000 0.000 0.276 11 V C 0.647 176.457 176.094 -0.473 0.000 1.040 11 V CA 0.571 62.431 62.300 -0.734 0.000 1.008 11 V CB 0.571 31.642 31.823 -1.253 0.000 0.990 11 V HN 1.063 nan 8.190 nan 0.000 0.477 12 A N 4.292 126.869 122.820 -0.405 0.000 2.044 12 A HA 0.758 5.078 4.320 -0.000 0.000 0.213 12 A C 0.938 178.355 177.584 -0.279 0.000 1.169 12 A CA 0.854 52.746 52.037 -0.243 0.000 0.724 12 A CB 0.207 19.114 19.000 -0.155 0.000 0.840 12 A HN 1.250 nan 8.150 nan 0.000 0.463 13 A N -1.384 121.129 122.820 -0.512 0.000 2.586 13 A HA 0.586 4.906 4.320 -0.000 0.000 0.291 13 A C -1.266 176.045 177.584 -0.455 0.000 1.062 13 A CA -0.629 51.209 52.037 -0.332 0.000 0.666 13 A CB 0.126 19.010 19.000 -0.194 0.000 1.281 13 A HN 0.230 nan 8.150 nan 0.000 0.421 14 L N 1.549 122.648 121.223 -0.206 0.000 2.350 14 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 14 L C -1.254 175.529 176.870 -0.145 0.000 1.099 14 L CA -1.951 52.778 54.840 -0.185 0.000 0.808 14 L CB 1.223 43.238 42.059 -0.072 0.000 1.149 14 L HN 0.570 nan 8.230 nan 0.000 0.442 15 P HA -0.226 nan 4.420 nan 0.000 0.216 15 P C 1.007 178.266 177.300 -0.069 0.000 1.150 15 P CA 1.296 64.338 63.100 -0.096 0.000 0.843 15 P CB -0.005 31.648 31.700 -0.079 0.000 0.787 16 E N 0.776 120.939 120.200 -0.063 0.000 2.409 16 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 16 E C 1.331 177.902 176.600 -0.048 0.000 1.024 16 E CA 0.963 57.335 56.400 -0.046 0.000 0.861 16 E CB -0.730 28.947 29.700 -0.039 0.000 0.788 16 E HN 0.398 nan 8.360 nan 0.000 0.521 17 E N 0.564 120.725 120.200 -0.065 0.000 2.358 17 E HA 0.117 4.466 4.350 -0.000 0.000 0.195 17 E C 0.590 177.153 176.600 -0.061 0.000 1.010 17 E CA 0.156 56.510 56.400 -0.075 0.000 0.856 17 E CB 0.238 29.870 29.700 -0.113 0.000 0.795 17 E HN 0.270 nan 8.360 nan 0.000 0.504 18 L N 0.375 121.568 121.223 -0.049 0.000 2.352 18 L HA 0.370 4.710 4.340 -0.000 0.000 0.269 18 L C 0.360 177.227 176.870 -0.005 0.000 1.034 18 L CA -0.556 54.269 54.840 -0.026 0.000 0.806 18 L CB 1.624 43.663 42.059 -0.034 0.000 1.244 18 L HN 0.015 nan 8.230 nan 0.000 0.447 19 S N -0.665 115.050 115.700 0.025 0.000 2.761 19 S HA 0.201 4.670 4.470 -0.000 0.000 0.290 19 S C 0.141 174.789 174.600 0.080 0.000 1.222 19 S CA -0.827 57.394 58.200 0.035 0.000 0.954 19 S CB 1.156 64.367 63.200 0.017 0.000 1.281 19 S HN 0.608 nan 8.310 nan 0.000 0.527 20 E N 0.475 120.715 120.200 0.067 0.000 2.418 20 E HA 0.051 4.400 4.350 -0.000 0.000 0.197 20 E C 0.227 176.857 176.600 0.050 0.000 1.026 20 E CA 0.383 56.835 56.400 0.086 0.000 0.862 20 E CB 0.034 29.765 29.700 0.052 0.000 0.799 20 E HN 0.333 nan 8.360 nan 0.000 0.518 21 K N 2.360 122.780 120.400 0.032 0.000 2.285 21 K HA 0.163 4.483 4.320 -0.000 0.000 0.286 21 K C -2.599 174.014 176.600 0.022 0.000 1.072 21 K CA -2.244 54.047 56.287 0.007 0.000 0.913 21 K CB 0.797 33.296 32.500 -0.001 0.000 1.067 21 K HN -0.243 nan 8.250 nan 0.000 0.479 22 P HA -0.040 nan 4.420 nan 0.000 0.269 22 P C -1.125 176.187 177.300 0.020 0.000 1.209 22 P CA -0.455 62.668 63.100 0.039 0.000 0.776 22 P CB 0.479 32.165 31.700 -0.023 0.000 0.876 23 L N 2.541 123.781 121.223 0.028 0.000 2.287 23 L HA 0.636 4.975 4.340 -0.000 0.000 0.287 23 L C 0.141 177.000 176.870 -0.019 0.000 1.022 23 L CA -0.200 54.629 54.840 -0.018 0.000 0.814 23 L CB 0.729 42.759 42.059 -0.048 0.000 1.217 23 L HN 0.436 nan 8.230 nan 0.000 0.420 24 G N 5.054 113.836 108.800 -0.030 0.000 2.327 24 G HA2 0.535 4.495 3.960 -0.000 0.000 0.302 24 G HA3 0.535 4.495 3.960 -0.000 0.000 0.302 24 G C -0.746 174.125 174.900 -0.048 0.000 1.113 24 G CA -0.502 44.581 45.100 -0.029 0.000 0.921 24 G HN 0.756 nan 8.290 nan 0.000 0.425 25 R N 1.567 122.031 120.500 -0.061 0.000 2.621 25 R HA 0.492 4.832 4.340 -0.000 0.000 0.284 25 R C -0.947 175.324 176.300 -0.048 0.000 0.998 25 R CA -0.556 55.504 56.100 -0.067 0.000 0.895 25 R CB 1.729 31.928 30.300 -0.168 0.000 1.195 25 R HN 0.408 nan 8.270 nan 0.000 0.450 26 T N 5.610 120.186 114.554 0.037 0.000 2.744 26 T HA 0.396 4.745 4.350 -0.000 0.000 0.291 26 T C -0.056 174.672 174.700 0.046 0.000 0.957 26 T CA -0.443 61.664 62.100 0.012 0.000 1.002 26 T CB 0.269 69.150 68.868 0.022 0.000 0.919 26 T HN 0.508 nan 8.240 nan 0.000 0.468 27 I N 0.955 121.447 120.570 -0.130 0.000 2.509 27 I HA 0.552 4.722 4.170 -0.000 0.000 0.293 27 I C -0.495 175.349 176.117 -0.454 0.000 1.020 27 I CA -1.429 59.727 61.300 -0.240 0.000 1.088 27 I CB 1.268 39.114 38.000 -0.256 0.000 1.267 27 I HN 0.420 nan 8.210 nan 0.000 0.430 28 L N 5.588 126.353 121.223 -0.763 0.000 3.739 28 L HA -0.252 4.088 4.340 -0.000 0.000 0.442 28 L C 0.309 176.866 176.870 -0.522 0.000 1.241 28 L CA 1.129 55.247 54.840 -1.203 0.000 0.819 28 L CB -2.110 39.376 42.059 -0.955 0.000 1.679 28 L HN 0.927 nan 8.230 nan 0.000 0.889 29 D N -1.661 118.570 120.400 -0.283 0.000 2.983 29 D HA -0.172 4.468 4.640 -0.000 0.000 0.225 29 D C 0.343 176.613 176.300 -0.050 0.000 1.174 29 D CA 1.655 55.636 54.000 -0.032 0.000 0.831 29 D CB -0.682 40.215 40.800 0.161 0.000 1.104 29 D HN 0.613 nan 8.370 nan 0.000 0.421 30 T N 1.416 115.896 114.554 -0.123 0.000 2.815 30 T HA 0.429 4.779 4.350 -0.000 0.000 0.289 30 T C -2.474 172.150 174.700 -0.127 0.000 1.000 30 T CA -1.170 60.864 62.100 -0.109 0.000 0.958 30 T CB 2.841 71.612 68.868 -0.163 0.000 0.944 30 T HN -0.104 nan 8.240 nan 0.000 0.442 31 P HA 0.415 nan 4.420 nan 0.000 0.287 31 P C -0.916 176.339 177.300 -0.074 0.000 1.281 31 P CA -0.482 62.581 63.100 -0.062 0.000 0.781 31 P CB 0.952 32.637 31.700 -0.024 0.000 0.903 32 L N 2.462 123.626 121.223 -0.099 0.000 2.342 32 L HA 0.729 5.068 4.340 -0.000 0.000 0.271 32 L C 0.356 177.214 176.870 -0.021 0.000 1.008 32 L CA -1.148 53.635 54.840 -0.096 0.000 0.818 32 L CB 2.145 44.083 42.059 -0.201 0.000 1.296 32 L HN 0.322 nan 8.230 nan 0.000 0.427 33 A N 4.323 127.169 122.820 0.044 0.000 2.258 33 A HA 0.760 5.080 4.320 -0.000 0.000 0.316 33 A C -0.799 176.894 177.584 0.183 0.000 1.279 33 A CA -0.373 51.724 52.037 0.100 0.000 0.876 33 A CB 0.367 19.436 19.000 0.115 0.000 1.170 33 A HN 0.625 nan 8.150 nan 0.000 0.520 34 L N 3.713 125.025 121.223 0.148 0.000 2.333 34 L HA 0.730 5.070 4.340 -0.000 0.000 0.280 34 L C -0.724 176.271 176.870 0.208 0.000 1.004 34 L CA -0.777 54.129 54.840 0.109 0.000 0.820 34 L CB 1.302 43.358 42.059 -0.005 0.000 1.247 34 L HN 0.854 nan 8.230 nan 0.000 0.416 35 Y N 0.617 120.920 120.300 0.006 0.000 2.609 35 Y HA 0.616 5.166 4.550 -0.001 0.000 0.336 35 Y C -1.099 174.809 175.900 0.014 0.000 1.129 35 Y CA -1.348 56.757 58.100 0.007 0.000 1.040 35 Y CB 1.492 39.965 38.460 0.022 0.000 1.310 35 Y HN 0.429 nan 8.280 nan 0.000 0.460 36 R N 2.712 123.263 120.500 0.086 0.000 2.229 36 R HA 0.333 4.673 4.340 -0.000 0.000 0.332 36 R C -0.835 175.524 176.300 0.099 0.000 0.989 36 R CA -0.461 55.643 56.100 0.006 0.000 0.842 36 R CB 1.031 31.338 30.300 0.011 0.000 1.119 36 R HN 0.932 nan 8.270 nan 0.000 0.456 37 Q N 4.465 124.293 119.800 0.046 0.000 2.474 37 Q HA 0.022 4.362 4.340 -0.000 0.000 0.256 37 Q C -1.633 174.410 176.000 0.072 0.000 1.048 37 Q CA -1.409 54.466 55.803 0.120 0.000 0.922 37 Q CB 0.464 29.252 28.738 0.082 0.000 1.288 37 Q HN 0.447 nan 8.270 nan 0.000 0.484 38 P HA -0.204 nan 4.420 nan 0.000 0.218 38 P C 0.285 177.596 177.300 0.017 0.000 1.146 38 P CA 1.481 64.598 63.100 0.028 0.000 0.813 38 P CB 0.048 31.753 31.700 0.008 0.000 0.778 39 D N -2.092 118.319 120.400 0.019 0.000 2.336 39 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 39 D C 1.422 177.727 176.300 0.008 0.000 1.061 39 D CA 0.589 54.596 54.000 0.013 0.000 0.875 39 D CB -0.848 39.961 40.800 0.015 0.000 0.904 39 D HN 0.242 nan 8.370 nan 0.000 0.525 40 G N -0.724 108.081 108.800 0.008 0.000 2.194 40 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 40 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 40 G C 0.115 175.008 174.900 -0.011 0.000 0.987 40 G CA 0.109 45.209 45.100 -0.000 0.000 0.635 40 G HN 0.372 nan 8.290 nan 0.000 0.520 41 V N 1.956 121.861 119.914 -0.014 0.000 2.461 41 V HA 0.482 4.601 4.120 -0.000 0.000 0.275 41 V C 1.133 177.182 176.094 -0.075 0.000 1.047 41 V CA -0.599 61.684 62.300 -0.030 0.000 0.955 41 V CB 1.641 33.455 31.823 -0.016 0.000 0.988 41 V HN 0.266 nan 8.190 nan 0.000 0.471 42 V N 4.933 124.798 119.914 -0.081 0.000 2.572 42 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 42 V C 0.658 176.643 176.094 -0.183 0.000 1.039 42 V CA 0.113 62.329 62.300 -0.140 0.000 1.055 42 V CB 1.086 32.857 31.823 -0.086 0.000 0.969 42 V HN 1.032 nan 8.190 nan 0.000 0.482 43 A N 4.193 126.779 122.820 -0.389 0.000 2.356 43 A HA 0.956 5.275 4.320 -0.000 0.000 0.323 43 A C -0.200 177.245 177.584 -0.231 0.000 1.119 43 A CA -0.339 51.485 52.037 -0.355 0.000 0.790 43 A CB 1.753 20.400 19.000 -0.588 0.000 1.273 43 A HN 1.420 nan 8.150 nan 0.000 0.452 44 A N 1.872 124.690 122.820 -0.003 0.000 2.499 44 A HA 0.625 4.944 4.320 -0.000 0.000 0.280 44 A C -0.979 176.767 177.584 0.271 0.000 1.135 44 A CA -0.256 51.849 52.037 0.114 0.000 0.744 44 A CB 0.296 19.365 19.000 0.114 0.000 1.213 44 A HN 0.734 nan 8.150 nan 0.000 0.434 45 L N 2.181 123.559 121.223 0.259 0.000 2.331 45 L HA 0.496 4.835 4.340 -0.000 0.000 0.275 45 L C -0.072 176.961 176.870 0.271 0.000 1.022 45 L CA -1.240 53.757 54.840 0.262 0.000 0.812 45 L CB 1.637 43.799 42.059 0.172 0.000 1.257 45 L HN 0.676 nan 8.230 nan 0.000 0.435 46 L N 2.028 123.459 121.223 0.347 0.000 2.601 46 L HA -0.064 4.276 4.340 -0.000 0.000 0.277 46 L C 0.528 177.453 176.870 0.091 0.000 1.219 46 L CA 0.619 55.619 54.840 0.265 0.000 0.915 46 L CB -0.040 42.154 42.059 0.225 0.000 1.160 46 L HN 0.508 nan 8.230 nan 0.000 0.494 47 D N 5.944 126.379 120.400 0.059 0.000 3.032 47 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 47 D C -0.633 175.689 176.300 0.037 0.000 1.196 47 D CA 0.338 54.357 54.000 0.032 0.000 0.927 47 D CB -0.559 40.251 40.800 0.017 0.000 1.129 47 D HN 0.428 nan 8.370 nan 0.000 0.458 48 I N 0.933 121.527 120.570 0.041 0.000 2.560 48 I HA 0.078 4.248 4.170 -0.000 0.000 0.283 48 I C -0.308 175.879 176.117 0.118 0.000 1.115 48 I CA -0.945 60.410 61.300 0.091 0.000 1.066 48 I CB 1.552 39.581 38.000 0.047 0.000 1.221 48 I HN 0.003 nan 8.210 nan 0.000 0.450 49 C N 8.121 127.523 119.300 0.171 0.000 2.634 49 C HA 0.149 4.608 4.460 -0.000 0.000 0.418 49 C C -0.768 174.395 174.990 0.289 0.000 1.373 49 C CA -0.746 58.379 59.018 0.178 0.000 1.756 49 C CB 0.383 28.294 27.740 0.285 0.000 2.589 49 C HN 0.596 nan 8.230 nan 0.000 0.602 50 P HA -0.130 nan 4.420 nan 0.000 0.221 50 P C 1.243 178.684 177.300 0.235 0.000 1.145 50 P CA 1.401 64.669 63.100 0.281 0.000 0.795 50 P CB -0.251 31.593 31.700 0.239 0.000 0.775 51 H N 0.140 119.265 119.070 0.091 0.000 2.290 51 H HA 0.129 4.685 4.556 -0.001 0.000 0.306 51 H C 1.023 176.175 175.328 -0.292 0.000 1.049 51 H CA 1.122 57.134 56.048 -0.060 0.000 1.288 51 H CB 0.304 30.061 29.762 -0.010 0.000 1.406 51 H HN -0.105 nan 8.280 nan 0.000 0.515 52 R N -0.909 119.315 120.500 -0.460 0.000 2.600 52 R HA 0.073 4.412 4.340 -0.000 0.000 0.392 52 R C -0.801 175.334 176.300 -0.275 0.000 1.032 52 R CA 0.003 55.693 56.100 -0.684 0.000 1.139 52 R CB 0.966 30.933 30.300 -0.555 0.000 1.400 52 R HN 0.315 nan 8.270 nan 0.000 0.566 53 F N -1.583 118.434 119.950 0.113 0.000 2.681 53 F HA -0.212 4.315 4.527 -0.001 0.000 0.299 53 F C 0.473 176.334 175.800 0.102 0.000 0.676 53 F CA -0.138 57.916 58.000 0.090 0.000 1.496 53 F CB -2.291 36.743 39.000 0.057 0.000 1.827 53 F HN 0.087 nan 8.300 nan 0.000 0.328 54 A N 1.389 124.387 122.820 0.297 0.000 2.425 54 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 54 A C -1.759 175.910 177.584 0.141 0.000 1.077 54 A CA -0.809 51.345 52.037 0.195 0.000 0.781 54 A CB -0.165 18.970 19.000 0.225 0.000 1.020 54 A HN 0.034 nan 8.150 nan 0.000 0.494 55 P HA 0.107 nan 4.420 nan 0.000 0.269 55 P C 0.663 177.993 177.300 0.050 0.000 1.263 55 P CA 0.088 63.217 63.100 0.049 0.000 0.813 55 P CB 0.353 32.064 31.700 0.017 0.000 0.868 56 L N 2.761 124.014 121.223 0.050 0.000 2.127 56 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 56 L C 2.455 179.330 176.870 0.009 0.000 1.089 56 L CA 2.057 56.921 54.840 0.040 0.000 0.757 56 L CB -1.071 40.988 42.059 -0.001 0.000 0.899 56 L HN 0.370 nan 8.230 nan 0.000 0.434 57 S N -1.631 114.072 115.700 0.007 0.000 2.507 57 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 57 S C 1.245 175.836 174.600 -0.014 0.000 0.988 57 S CA 0.987 59.184 58.200 -0.006 0.000 0.944 57 S CB -0.273 62.928 63.200 0.002 0.000 0.762 57 S HN 0.376 nan 8.310 nan 0.000 0.526 58 D N 1.629 122.024 120.400 -0.007 0.000 2.339 58 D HA 0.285 4.925 4.640 -0.000 0.000 0.217 58 D C 1.005 177.299 176.300 -0.009 0.000 1.050 58 D CA 0.314 54.306 54.000 -0.012 0.000 0.856 58 D CB 0.092 40.883 40.800 -0.016 0.000 0.922 58 D HN 0.537 nan 8.370 nan 0.000 0.518 59 G N 0.475 109.271 108.800 -0.006 0.000 2.537 59 G HA2 0.607 4.566 3.960 -0.000 0.000 0.297 59 G HA3 0.607 4.566 3.960 -0.000 0.000 0.297 59 G C 0.107 174.989 174.900 -0.030 0.000 1.310 59 G CA -0.562 44.539 45.100 0.001 0.000 1.027 59 G HN 0.174 nan 8.290 nan 0.000 0.505 60 I N -2.803 117.753 120.570 -0.024 0.000 3.108 60 I HA 0.597 4.767 4.170 -0.000 0.000 0.312 60 I C -0.552 175.534 176.117 -0.051 0.000 1.095 60 I CA -1.336 59.938 61.300 -0.043 0.000 1.000 60 I CB 2.032 40.019 38.000 -0.022 0.000 1.229 60 I HN 0.213 nan 8.210 nan 0.000 0.454 61 L N 3.122 124.309 121.223 -0.061 0.000 2.380 61 L HA 0.437 4.776 4.340 -0.000 0.000 0.273 61 L C -0.609 176.244 176.870 -0.028 0.000 1.138 61 L CA -0.628 54.183 54.840 -0.048 0.000 0.832 61 L CB 1.321 43.357 42.059 -0.039 0.000 1.124 61 L HN 0.384 nan 8.230 nan 0.000 0.454 62 V N 3.575 123.481 119.914 -0.015 0.000 2.409 62 V HA 0.266 4.386 4.120 -0.000 0.000 0.290 62 V C -0.026 176.021 176.094 -0.079 0.000 1.017 62 V CA -0.670 61.613 62.300 -0.028 0.000 0.841 62 V CB 1.291 33.114 31.823 -0.001 0.000 1.003 62 V HN 0.899 nan 8.190 nan 0.000 0.426 63 N N 3.866 122.486 118.700 -0.133 0.000 2.747 63 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 63 N C 1.214 176.444 175.510 -0.467 0.000 1.107 63 N CA 1.507 54.404 53.050 -0.256 0.000 0.707 63 N CB -1.053 37.287 38.487 -0.245 0.000 1.054 63 N HN 1.565 nan 8.380 nan 0.000 0.555 64 G N -1.252 107.399 108.800 -0.249 0.000 2.168 64 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 64 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 64 G C -0.156 174.680 174.900 -0.108 0.000 0.977 64 G CA 0.975 45.977 45.100 -0.163 0.000 0.659 64 G HN 0.812 nan 8.290 nan 0.000 0.533 65 H N -1.234 117.875 119.070 0.065 0.000 2.457 65 H HA 0.565 5.121 4.556 -0.000 0.000 0.335 65 H C 0.078 175.427 175.328 0.035 0.000 1.115 65 H CA -1.242 54.857 56.048 0.086 0.000 1.219 65 H CB 1.909 31.706 29.762 0.058 0.000 1.471 65 H HN 0.161 nan 8.280 nan 0.000 0.491 66 L N 2.855 124.173 121.223 0.159 0.000 2.418 66 L HA 0.066 4.405 4.340 -0.000 0.000 0.274 66 L C 0.008 176.978 176.870 0.166 0.000 1.135 66 L CA 0.281 55.118 54.840 -0.005 0.000 0.870 66 L CB 0.535 42.479 42.059 -0.191 0.000 1.154 66 L HN 0.661 nan 8.230 nan 0.000 0.462 67 Q N 5.044 124.906 119.800 0.104 0.000 2.290 67 Q HA 0.231 4.570 4.340 -0.000 0.000 0.259 67 Q C -0.763 175.341 176.000 0.172 0.000 0.941 67 Q CA -0.707 55.178 55.803 0.136 0.000 0.912 67 Q CB 1.284 30.070 28.738 0.081 0.000 1.244 67 Q HN 0.872 nan 8.270 nan 0.000 0.441 68 C N 6.753 126.212 119.300 0.265 0.000 2.634 68 C HA 0.204 4.664 4.460 -0.000 0.000 0.418 68 C C -1.110 173.993 174.990 0.189 0.000 1.373 68 C CA -1.310 57.868 59.018 0.268 0.000 1.756 68 C CB 0.153 28.121 27.740 0.380 0.000 2.589 68 C HN 0.762 nan 8.230 nan 0.000 0.602 69 P HA -0.048 nan 4.420 nan 0.000 0.241 69 P C 0.898 178.268 177.300 0.117 0.000 1.191 69 P CA 1.288 64.445 63.100 0.094 0.000 0.771 69 P CB -0.106 31.617 31.700 0.039 0.000 0.929 70 Y N 0.525 120.809 120.300 -0.026 0.000 2.190 70 Y HA -0.050 4.500 4.550 -0.001 0.000 0.290 70 Y C 1.273 176.952 175.900 -0.368 0.000 1.115 70 Y CA 0.905 58.866 58.100 -0.231 0.000 1.107 70 Y CB 0.296 38.622 38.460 -0.222 0.000 1.033 70 Y HN 0.029 nan 8.280 nan 0.000 0.502 71 H N -1.677 117.543 119.070 0.251 0.000 3.052 71 H HA 0.303 4.859 4.556 -0.000 0.000 0.257 71 H C 0.806 176.277 175.328 0.238 0.000 1.193 71 H CA 0.381 56.532 56.048 0.172 0.000 1.072 71 H CB 1.160 30.906 29.762 -0.027 0.000 1.685 71 H HN 0.460 nan 8.280 nan 0.000 0.630 72 G N 1.063 110.018 108.800 0.259 0.000 2.143 72 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.249 72 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.249 72 G C 0.141 175.103 174.900 0.104 0.000 0.981 72 G CA -0.119 45.080 45.100 0.164 0.000 0.665 72 G HN 0.289 nan 8.290 nan 0.000 0.528 73 L N 0.367 121.646 121.223 0.094 0.000 2.514 73 L HA 0.279 4.618 4.340 -0.000 0.000 0.280 73 L C 0.770 177.501 176.870 -0.233 0.000 1.223 73 L CA 0.674 55.444 54.840 -0.117 0.000 0.864 73 L CB 0.303 42.288 42.059 -0.123 0.000 1.118 73 L HN 0.313 nan 8.230 nan 0.000 0.494 74 E N 2.564 122.508 120.200 -0.428 0.000 2.199 74 E HA 0.559 4.909 4.350 -0.000 0.000 0.269 74 E C -1.436 174.758 176.600 -0.677 0.000 0.899 74 E CA -0.539 55.665 56.400 -0.327 0.000 0.772 74 E CB 1.911 31.578 29.700 -0.056 0.000 1.155 74 E HN 0.207 nan 8.360 nan 0.000 0.408 75 F N 1.288 121.275 119.950 0.062 0.000 2.563 75 F HA 0.252 4.779 4.527 -0.001 0.000 0.316 75 F C 0.367 176.224 175.800 0.094 0.000 1.076 75 F CA -1.062 56.972 58.000 0.056 0.000 0.921 75 F CB 1.338 40.399 39.000 0.102 0.000 1.209 75 F HN 0.410 nan 8.300 nan 0.000 0.462 76 D N 0.159 120.697 120.400 0.229 0.000 2.529 76 D HA 0.325 4.964 4.640 -0.000 0.000 0.273 76 D C 1.215 177.687 176.300 0.286 0.000 1.197 76 D CA -0.613 53.540 54.000 0.255 0.000 1.070 76 D CB 0.496 41.378 40.800 0.136 0.000 1.134 76 D HN 0.584 nan 8.370 nan 0.000 0.590 77 G N -1.768 107.168 108.800 0.226 0.000 2.598 77 G HA2 0.074 4.034 3.960 -0.000 0.000 0.215 77 G HA3 0.074 4.034 3.960 -0.000 0.000 0.215 77 G C 1.185 176.152 174.900 0.111 0.000 1.131 77 G CA 0.311 45.500 45.100 0.148 0.000 0.785 77 G HN 0.616 nan 8.290 nan 0.000 0.539 78 G N -0.576 108.291 108.800 0.111 0.000 3.088 78 G HA2 0.380 4.339 3.960 -0.000 0.000 0.212 78 G HA3 0.380 4.339 3.960 -0.000 0.000 0.212 78 G C 1.260 176.215 174.900 0.091 0.000 1.173 78 G CA 0.372 45.521 45.100 0.082 0.000 0.779 78 G HN 1.214 nan 8.290 nan 0.000 0.540 79 G N -0.628 108.259 108.800 0.145 0.000 2.179 79 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 79 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 79 G C 0.419 175.467 174.900 0.247 0.000 0.977 79 G CA 0.211 45.410 45.100 0.165 0.000 0.641 79 G HN 0.584 nan 8.290 nan 0.000 0.533 80 Q N -0.272 119.639 119.800 0.184 0.000 2.286 80 Q HA 0.296 4.636 4.340 -0.000 0.000 0.290 80 Q C 0.825 176.929 176.000 0.172 0.000 1.049 80 Q CA 0.244 56.132 55.803 0.141 0.000 0.923 80 Q CB 1.076 29.850 28.738 0.060 0.000 1.183 80 Q HN 0.443 nan 8.270 nan 0.000 0.383 81 C N 3.972 123.337 119.300 0.108 0.000 2.624 81 C HA 0.200 4.659 4.460 -0.000 0.000 0.397 81 C C 1.505 176.390 174.990 -0.175 0.000 1.331 81 C CA -0.247 58.668 59.018 -0.171 0.000 1.716 81 C CB -1.051 26.590 27.740 -0.165 0.000 2.452 81 C HN 0.800 nan 8.230 nan 0.000 0.586 82 V N 2.664 122.424 119.914 -0.256 0.000 3.605 82 V HA 0.369 4.489 4.120 -0.000 0.000 0.284 82 V C 0.204 176.234 176.094 -0.107 0.000 1.386 82 V CA 0.530 62.704 62.300 -0.211 0.000 1.053 82 V CB -1.018 30.572 31.823 -0.388 0.000 0.857 82 V HN 0.937 nan 8.190 nan 0.000 0.436 83 H N 1.123 120.040 119.070 -0.254 0.000 3.026 83 H HA 0.631 5.187 4.556 -0.000 0.000 0.352 83 H C -1.446 173.761 175.328 -0.202 0.000 1.090 83 H CA -0.381 55.556 56.048 -0.185 0.000 1.268 83 H CB 1.594 31.273 29.762 -0.139 0.000 1.816 83 H HN 0.254 nan 8.280 nan 0.000 0.518 84 N N 5.402 123.709 118.700 -0.655 0.000 2.479 84 N HA 0.310 5.050 4.740 -0.000 0.000 0.261 84 N C -2.322 172.748 175.510 -0.733 0.000 0.979 84 N CA -2.475 50.268 53.050 -0.512 0.000 0.930 84 N CB 2.098 40.414 38.487 -0.285 0.000 1.172 84 N HN 0.374 nan 8.380 nan 0.000 0.499 85 P HA -0.015 nan 4.420 nan 0.000 0.230 85 P C -0.568 176.380 177.300 -0.588 0.000 1.158 85 P CA 1.045 63.773 63.100 -0.619 0.000 0.769 85 P CB -0.025 31.315 31.700 -0.601 0.000 0.807 86 H N -0.559 118.402 119.070 -0.182 0.000 2.459 86 H HA 0.442 4.997 4.556 -0.000 0.000 0.332 86 H C 1.450 176.706 175.328 -0.121 0.000 1.094 86 H CA 0.106 56.074 56.048 -0.134 0.000 1.224 86 H CB 1.165 30.832 29.762 -0.159 0.000 1.449 86 H HN 0.095 nan 8.280 nan 0.000 0.484 87 G N 3.400 112.212 108.800 0.021 0.000 2.574 87 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.286 87 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.286 87 G C 1.015 175.893 174.900 -0.036 0.000 1.212 87 G CA 0.604 45.698 45.100 -0.010 0.000 0.979 87 G HN 0.739 nan 8.290 nan 0.000 0.557 88 N N 1.982 120.660 118.700 -0.038 0.000 2.550 88 N HA 0.338 5.078 4.740 -0.000 0.000 0.186 88 N C 1.809 177.280 175.510 -0.065 0.000 1.110 88 N CA 1.746 54.770 53.050 -0.043 0.000 0.912 88 N CB -0.384 38.082 38.487 -0.035 0.000 0.968 88 N HN 2.438 nan 8.380 nan 0.000 0.448 89 G N -1.330 107.414 108.800 -0.093 0.000 2.176 89 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.252 89 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.252 89 G C 0.195 175.014 174.900 -0.134 0.000 1.024 89 G CA 0.170 45.176 45.100 -0.157 0.000 0.755 89 G HN 0.826 nan 8.290 nan 0.000 0.507 90 A N -0.270 122.495 122.820 -0.090 0.000 2.407 90 A HA 0.731 5.051 4.320 -0.000 0.000 0.248 90 A C 0.862 178.399 177.584 -0.079 0.000 1.082 90 A CA 0.154 52.149 52.037 -0.070 0.000 0.785 90 A CB 0.330 19.301 19.000 -0.048 0.000 1.020 90 A HN 0.608 nan 8.150 nan 0.000 0.489 91 R N 2.305 122.766 120.500 -0.064 0.000 2.494 91 R HA 0.295 4.635 4.340 -0.000 0.000 0.284 91 R C -2.585 173.698 176.300 -0.028 0.000 1.525 91 R CA -1.255 54.810 56.100 -0.059 0.000 1.460 91 R CB 0.815 31.069 30.300 -0.076 0.000 1.134 91 R HN 0.657 nan 8.270 nan 0.000 0.592 92 P HA 0.116 nan 4.420 nan 0.000 0.274 92 P C 0.425 177.734 177.300 0.015 0.000 1.256 92 P CA -0.309 62.791 63.100 -0.001 0.000 0.795 92 P CB 0.952 32.652 31.700 -0.000 0.000 1.038 93 A N 0.972 123.805 122.820 0.020 0.000 2.070 93 A HA -0.141 4.178 4.320 -0.000 0.000 0.220 93 A C 2.118 179.732 177.584 0.050 0.000 1.159 93 A CA 1.791 53.847 52.037 0.032 0.000 0.656 93 A CB -1.511 17.504 19.000 0.025 0.000 0.800 93 A HN 0.670 nan 8.150 nan 0.000 0.453 94 S N -0.270 115.458 115.700 0.047 0.000 2.500 94 S HA 0.003 4.473 4.470 -0.000 0.000 0.239 94 S C 1.464 176.121 174.600 0.096 0.000 0.989 94 S CA 1.164 59.403 58.200 0.064 0.000 0.951 94 S CB -0.501 62.731 63.200 0.053 0.000 0.759 94 S HN 0.496 nan 8.310 nan 0.000 0.523 95 L N 0.667 121.948 121.223 0.097 0.000 2.529 95 L HA 0.210 4.550 4.340 -0.000 0.000 0.223 95 L C 0.137 177.167 176.870 0.267 0.000 1.113 95 L CA -0.229 54.704 54.840 0.155 0.000 0.861 95 L CB -0.507 41.599 42.059 0.078 0.000 1.012 95 L HN 0.215 nan 8.230 nan 0.000 0.461 96 N N 0.688 119.504 118.700 0.194 0.000 2.492 96 N HA 0.098 4.838 4.740 -0.000 0.000 0.260 96 N C -0.366 175.246 175.510 0.170 0.000 1.215 96 N CA 0.126 53.310 53.050 0.223 0.000 0.923 96 N CB 2.128 40.690 38.487 0.125 0.000 1.092 96 N HN -0.196 nan 8.380 nan 0.000 0.448 97 V N 1.677 121.658 119.914 0.111 0.000 2.713 97 V HA 0.309 4.429 4.120 -0.000 0.000 0.307 97 V C 0.424 176.496 176.094 -0.037 0.000 1.052 97 V CA -1.006 61.264 62.300 -0.049 0.000 0.967 97 V CB 1.446 33.064 31.823 -0.342 0.000 1.019 97 V HN 0.682 nan 8.190 nan 0.000 0.459 98 R N 3.374 123.837 120.500 -0.062 0.000 2.522 98 R HA 0.254 4.594 4.340 -0.000 0.000 0.284 98 R C -0.200 175.999 176.300 -0.170 0.000 1.032 98 R CA 0.452 56.458 56.100 -0.157 0.000 1.049 98 R CB 0.446 30.610 30.300 -0.227 0.000 0.956 98 R HN 0.781 nan 8.270 nan 0.000 0.422 99 S N 3.414 118.984 115.700 -0.217 0.000 2.532 99 S HA 0.565 5.035 4.470 -0.000 0.000 0.301 99 S C -1.295 173.136 174.600 -0.283 0.000 1.083 99 S CA -0.699 57.442 58.200 -0.098 0.000 1.025 99 S CB 0.630 63.834 63.200 0.007 0.000 1.056 99 S HN 0.446 nan 8.310 nan 0.000 0.494 100 F N 3.245 123.230 119.950 0.058 0.000 2.458 100 F HA 0.464 4.991 4.527 -0.001 0.000 0.336 100 F C -2.014 173.850 175.800 0.108 0.000 1.114 100 F CA -2.054 55.995 58.000 0.082 0.000 0.987 100 F CB 1.354 40.400 39.000 0.076 0.000 1.130 100 F HN 0.377 nan 8.300 nan 0.000 0.458 101 P HA 0.106 nan 4.420 nan 0.000 0.265 101 P C -0.999 176.545 177.300 0.406 0.000 1.193 101 P CA 0.066 63.322 63.100 0.259 0.000 0.765 101 P CB 0.679 32.473 31.700 0.158 0.000 0.823 102 V N 4.284 124.411 119.914 0.355 0.000 2.709 102 V HA 0.383 4.503 4.120 -0.000 0.000 0.308 102 V C -0.212 176.043 176.094 0.269 0.000 1.062 102 V CA -0.632 61.876 62.300 0.347 0.000 0.901 102 V CB 2.560 34.487 31.823 0.173 0.000 1.003 102 V HN 0.173 nan 8.190 nan 0.000 0.425 103 V N 3.440 123.483 119.914 0.214 0.000 2.444 103 V HA 0.417 4.537 4.120 -0.000 0.000 0.294 103 V C -0.161 175.976 176.094 0.072 0.000 1.022 103 V CA -0.616 61.695 62.300 0.018 0.000 0.850 103 V CB 1.780 33.433 31.823 -0.284 0.000 0.992 103 V HN 0.970 nan 8.190 nan 0.000 0.426 104 E N 5.605 125.827 120.200 0.036 0.000 2.089 104 E HA 0.563 4.912 4.350 -0.000 0.000 0.284 104 E C -0.320 176.301 176.600 0.034 0.000 1.023 104 E CA -0.496 55.922 56.400 0.030 0.000 0.819 104 E CB 0.729 30.426 29.700 -0.005 0.000 1.076 104 E HN 0.639 nan 8.360 nan 0.000 0.396 105 R N 3.856 124.413 120.500 0.095 0.000 2.566 105 R HA 0.152 4.492 4.340 -0.000 0.000 0.271 105 R C -1.129 175.252 176.300 0.136 0.000 1.071 105 R CA -0.379 55.774 56.100 0.088 0.000 0.915 105 R CB 0.980 31.301 30.300 0.035 0.000 1.228 105 R HN 0.536 nan 8.270 nan 0.000 0.449 106 D N 2.839 123.293 120.400 0.089 0.000 2.772 106 D HA -0.231 4.408 4.640 -0.000 0.000 0.233 106 D C 0.066 176.393 176.300 0.044 0.000 1.143 106 D CA 1.520 55.582 54.000 0.104 0.000 0.700 106 D CB -1.128 39.798 40.800 0.209 0.000 1.076 106 D HN 1.024 nan 8.370 nan 0.000 0.430 107 A N -1.368 121.453 122.820 0.001 0.000 2.822 107 A HA -0.196 4.124 4.320 -0.000 0.000 0.287 107 A C 0.196 177.701 177.584 -0.133 0.000 1.479 107 A CA 1.413 53.420 52.037 -0.049 0.000 0.779 107 A CB -1.670 17.311 19.000 -0.032 0.000 1.022 107 A HN 0.504 nan 8.150 nan 0.000 0.532 108 L N -0.715 120.405 121.223 -0.171 0.000 2.409 108 L HA 0.629 4.969 4.340 -0.000 0.000 0.262 108 L C -0.158 176.500 176.870 -0.354 0.000 0.992 108 L CA -1.136 53.463 54.840 -0.401 0.000 0.817 108 L CB 1.877 43.543 42.059 -0.654 0.000 1.350 108 L HN 0.210 nan 8.230 nan 0.000 0.411 109 I N 1.226 121.524 120.570 -0.453 0.000 2.307 109 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 109 I C -0.788 175.142 176.117 -0.312 0.000 1.054 109 I CA -0.363 60.769 61.300 -0.279 0.000 1.218 109 I CB 0.342 38.212 38.000 -0.217 0.000 1.398 109 I HN 0.496 nan 8.210 nan 0.000 0.475 110 W N 7.135 128.399 121.300 -0.059 0.000 2.365 110 W HA 0.607 5.267 4.660 -0.001 0.000 0.316 110 W C 0.104 176.825 176.519 0.336 0.000 1.164 110 W CA -0.286 57.111 57.345 0.086 0.000 1.204 110 W CB 1.297 30.730 29.460 -0.045 0.000 1.213 110 W HN 0.227 nan 8.180 nan 0.000 0.539 111 I N 2.587 123.570 120.570 0.689 0.000 2.647 111 I HA 0.250 4.419 4.170 -0.000 0.000 0.295 111 I C -0.973 175.451 176.117 0.512 0.000 1.078 111 I CA -1.136 60.497 61.300 0.555 0.000 1.048 111 I CB 2.248 40.379 38.000 0.219 0.000 1.239 111 I HN 0.412 nan 8.210 nan 0.000 0.421 112 W N 8.091 129.405 121.300 0.024 0.000 2.288 112 W HA 0.369 5.029 4.660 -0.001 0.000 0.325 112 W C -2.365 174.184 176.519 0.051 0.000 1.019 112 W CA -1.865 55.312 57.345 -0.279 0.000 1.403 112 W CB 1.699 30.669 29.460 -0.817 0.000 1.226 112 W HN 0.307 nan 8.180 nan 0.000 0.391 113 P HA 0.071 nan 4.420 nan 0.000 0.249 113 P C 0.919 178.248 177.300 0.047 0.000 1.229 113 P CA 0.671 63.803 63.100 0.054 0.000 0.788 113 P CB 0.652 32.253 31.700 -0.164 0.000 1.072 114 G N -0.295 108.374 108.800 -0.219 0.000 3.022 114 G HA2 0.099 4.059 3.960 -0.000 0.000 0.157 114 G HA3 0.099 4.059 3.960 -0.000 0.000 0.157 114 G C -0.715 174.321 174.900 0.226 0.000 1.468 114 G CA -0.112 44.966 45.100 -0.037 0.000 1.058 114 G HN 0.000 nan 8.290 nan 0.000 0.581 115 D N 1.175 121.761 120.400 0.309 0.000 2.358 115 D HA 0.171 4.810 4.640 -0.000 0.000 0.258 115 D C -1.039 175.416 176.300 0.257 0.000 1.223 115 D CA -1.890 52.250 54.000 0.234 0.000 0.886 115 D CB 1.646 42.550 40.800 0.173 0.000 1.120 115 D HN -0.052 nan 8.370 nan 0.000 0.482 116 P HA -0.083 nan 4.420 nan 0.000 0.223 116 P C 0.990 178.194 177.300 -0.160 0.000 1.151 116 P CA 0.549 63.633 63.100 -0.025 0.000 0.787 116 P CB 0.164 31.843 31.700 -0.035 0.000 0.788 117 A N 0.172 122.936 122.820 -0.093 0.000 2.070 117 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 117 A C 2.137 179.612 177.584 -0.182 0.000 1.159 117 A CA 1.083 53.056 52.037 -0.107 0.000 0.656 117 A CB -1.312 17.659 19.000 -0.048 0.000 0.800 117 A HN 0.202 nan 8.150 nan 0.000 0.453 118 L N -0.868 120.202 121.223 -0.255 0.000 2.607 118 L HA 0.236 4.576 4.340 -0.000 0.000 0.228 118 L C 1.062 177.387 176.870 -0.909 0.000 1.123 118 L CA -0.135 54.506 54.840 -0.332 0.000 0.890 118 L CB -0.160 41.885 42.059 -0.022 0.000 1.103 118 L HN 0.338 nan 8.230 nan 0.000 0.468 119 A N 0.845 122.920 122.820 -1.241 0.000 2.396 119 A HA 0.197 4.517 4.320 -0.000 0.000 0.279 119 A C -0.507 176.718 177.584 -0.598 0.000 1.165 119 A CA 0.026 51.013 52.037 -1.750 0.000 0.824 119 A CB -0.056 18.184 19.000 -1.266 0.000 1.100 119 A HN 0.164 nan 8.150 nan 0.000 0.516 120 D N 3.887 124.094 120.400 -0.322 0.000 2.454 120 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 120 D C -2.102 174.348 176.300 0.249 0.000 1.129 120 D CA -2.055 51.948 54.000 0.006 0.000 0.877 120 D CB 1.653 42.429 40.800 -0.040 0.000 1.082 120 D HN 0.134 nan 8.370 nan 0.000 0.537 121 P HA 0.030 nan 4.420 nan 0.000 0.225 121 P C 1.350 178.516 177.300 -0.223 0.000 1.148 121 P CA 0.631 63.619 63.100 -0.186 0.000 0.779 121 P CB 0.284 31.877 31.700 -0.178 0.000 0.780 122 G N 0.041 108.785 108.800 -0.092 0.000 2.559 122 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 122 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 122 G C 1.367 176.215 174.900 -0.087 0.000 1.126 122 G CA 0.649 45.694 45.100 -0.092 0.000 0.778 122 G HN 0.364 nan 8.290 nan 0.000 0.543 123 A N -0.157 122.647 122.820 -0.028 0.000 2.275 123 A HA 0.473 4.793 4.320 -0.000 0.000 0.212 123 A C 0.877 178.389 177.584 -0.119 0.000 1.201 123 A CA -0.400 51.660 52.037 0.038 0.000 0.843 123 A CB 0.013 19.179 19.000 0.277 0.000 0.873 123 A HN 0.297 nan 8.150 nan 0.000 0.492 124 I N 2.052 122.351 120.570 -0.451 0.000 2.533 124 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 124 I C -2.072 173.708 176.117 -0.561 0.000 1.109 124 I CA -1.731 59.059 61.300 -0.850 0.000 1.412 124 I CB 0.835 38.068 38.000 -1.278 0.000 1.396 124 I HN 0.086 nan 8.210 nan 0.000 0.543 125 P HA -0.032 nan 4.420 nan 0.000 0.268 125 P C -0.790 176.511 177.300 0.001 0.000 1.208 125 P CA -0.157 62.862 63.100 -0.135 0.000 0.777 125 P CB 0.403 32.189 31.700 0.143 0.000 0.875 126 D N 1.261 121.622 120.400 -0.065 0.000 2.380 126 D HA 0.163 4.803 4.640 -0.000 0.000 0.230 126 D C -0.891 175.305 176.300 -0.173 0.000 1.154 126 D CA -0.096 53.861 54.000 -0.073 0.000 0.859 126 D CB -0.547 40.179 40.800 -0.124 0.000 1.045 126 D HN 0.158 nan 8.370 nan 0.000 0.495 127 F N 1.952 121.921 119.950 0.032 0.000 2.928 127 F HA 0.322 4.849 4.527 -0.001 0.000 0.337 127 F C 1.912 177.719 175.800 0.012 0.000 1.259 127 F CA -0.682 57.349 58.000 0.051 0.000 1.267 127 F CB 1.093 40.168 39.000 0.125 0.000 0.986 127 F HN 0.535 nan 8.300 nan 0.000 0.507 128 G N -0.064 108.776 108.800 0.065 0.000 2.448 128 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 128 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 128 G C 1.819 176.731 174.900 0.019 0.000 1.127 128 G CA 1.159 46.286 45.100 0.044 0.000 0.766 128 G HN 0.648 nan 8.290 nan 0.000 0.552 129 C N 0.116 119.381 119.300 -0.058 0.000 2.403 129 C HA 0.065 4.525 4.460 -0.000 0.000 0.282 129 C C 2.598 177.540 174.990 -0.079 0.000 1.297 129 C CA 0.544 59.437 59.018 -0.209 0.000 1.785 129 C CB -1.146 26.273 27.740 -0.535 0.000 1.963 129 C HN 0.440 nan 8.230 nan 0.000 0.507 130 R N 1.210 121.724 120.500 0.023 0.000 2.237 130 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 130 R C 1.652 177.984 176.300 0.053 0.000 1.080 130 R CA 1.611 57.744 56.100 0.056 0.000 0.995 130 R CB -0.139 30.214 30.300 0.088 0.000 0.875 130 R HN 0.747 nan 8.270 nan 0.000 0.462 131 V N -3.157 116.791 119.914 0.057 0.000 3.252 131 V HA 0.195 4.315 4.120 -0.000 0.000 0.320 131 V C -0.330 175.804 176.094 0.066 0.000 1.459 131 V CA -0.656 61.675 62.300 0.052 0.000 1.095 131 V CB 0.532 32.380 31.823 0.040 0.000 0.997 131 V HN -0.118 nan 8.190 nan 0.000 0.469 132 D N 2.964 123.425 120.400 0.101 0.000 2.316 132 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 132 D C -1.353 175.034 176.300 0.144 0.000 1.171 132 D CA -2.074 52.012 54.000 0.144 0.000 0.856 132 D CB 2.269 43.217 40.800 0.248 0.000 1.090 132 D HN 0.173 nan 8.370 nan 0.000 0.476 133 P HA -0.051 nan 4.420 nan 0.000 0.228 133 P C 0.770 178.087 177.300 0.028 0.000 1.151 133 P CA 0.497 63.626 63.100 0.049 0.000 0.770 133 P CB 0.172 31.888 31.700 0.026 0.000 0.786 134 A N -2.085 120.756 122.820 0.035 0.000 2.119 134 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 134 A C 0.582 178.040 177.584 -0.210 0.000 1.152 134 A CA 0.575 52.563 52.037 -0.082 0.000 0.708 134 A CB -0.839 18.098 19.000 -0.104 0.000 0.805 134 A HN 0.126 nan 8.150 nan 0.000 0.460 135 Y N -0.963 119.328 120.300 -0.014 0.000 2.387 135 Y HA 0.573 5.122 4.550 -0.000 0.000 0.336 135 Y C 0.422 176.290 175.900 -0.054 0.000 1.067 135 Y CA -0.976 57.103 58.100 -0.033 0.000 1.114 135 Y CB 1.068 39.535 38.460 0.012 0.000 1.208 135 Y HN 0.141 nan 8.280 nan 0.000 0.458 136 R N 1.297 121.824 120.500 0.044 0.000 2.229 136 R HA 0.469 4.809 4.340 -0.000 0.000 0.328 136 R C -1.361 174.944 176.300 0.009 0.000 1.009 136 R CA -0.258 55.836 56.100 -0.011 0.000 0.864 136 R CB 0.533 30.768 30.300 -0.108 0.000 1.085 136 R HN 0.643 nan 8.270 nan 0.000 0.453 137 T N 4.874 119.441 114.554 0.022 0.000 2.792 137 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 137 T C -0.896 173.813 174.700 0.015 0.000 0.990 137 T CA -0.566 61.551 62.100 0.029 0.000 0.960 137 T CB 1.164 70.056 68.868 0.041 0.000 0.939 137 T HN 0.491 nan 8.240 nan 0.000 0.439 138 V N 0.430 120.360 119.914 0.027 0.000 2.876 138 V HA 1.108 5.227 4.120 -0.000 0.000 0.312 138 V C -0.015 176.118 176.094 0.065 0.000 1.085 138 V CA -0.452 61.870 62.300 0.037 0.000 0.945 138 V CB 1.518 33.365 31.823 0.041 0.000 1.017 138 V HN 1.137 nan 8.190 nan 0.000 0.428 139 G N 0.775 109.601 108.800 0.043 0.000 2.341 139 G HA2 0.876 4.835 3.960 -0.000 0.000 0.299 139 G HA3 0.876 4.835 3.960 -0.000 0.000 0.299 139 G C -0.380 174.436 174.900 -0.141 0.000 1.274 139 G CA 0.336 45.449 45.100 0.021 0.000 0.853 139 G HN 1.965 nan 8.290 nan 0.000 0.493 140 G N -1.947 106.497 108.800 -0.594 0.000 2.393 140 G HA2 0.601 4.561 3.960 -0.000 0.000 0.264 140 G HA3 0.601 4.561 3.960 -0.000 0.000 0.264 140 G C -2.187 172.063 174.900 -1.082 0.000 1.221 140 G CA 0.124 44.885 45.100 -0.564 0.000 0.912 140 G HN 1.680 nan 8.290 nan 0.000 0.483 141 Y N 0.274 120.161 120.300 -0.689 0.000 2.462 141 Y HA 0.703 5.253 4.550 -0.001 0.000 0.346 141 Y C -0.004 175.828 175.900 -0.113 0.000 0.976 141 Y CA -0.143 57.677 58.100 -0.467 0.000 1.044 141 Y CB 2.186 40.502 38.460 -0.239 0.000 1.230 141 Y HN 1.007 nan 8.280 nan 0.000 0.455 142 G N 3.998 112.221 108.800 -0.963 0.000 2.620 142 G HA2 0.279 4.239 3.960 -0.000 0.000 0.301 142 G HA3 0.279 4.239 3.960 -0.000 0.000 0.301 142 G C -2.323 172.073 174.900 -0.840 0.000 1.347 142 G CA -0.741 44.003 45.100 -0.593 0.000 0.971 142 G HN 0.808 nan 8.290 nan 0.000 0.488 143 H N 0.914 119.727 119.070 -0.428 0.000 2.459 143 H HA 0.641 5.196 4.556 -0.001 0.000 0.332 143 H C -1.203 174.074 175.328 -0.086 0.000 1.094 143 H CA -0.352 55.588 56.048 -0.179 0.000 1.224 143 H CB 1.888 31.681 29.762 0.052 0.000 1.449 143 H HN 0.230 nan 8.280 nan 0.000 0.484 144 V N 4.776 124.305 119.914 -0.643 0.000 2.638 144 V HA 0.048 4.168 4.120 -0.000 0.000 0.306 144 V C -0.216 175.624 176.094 -0.424 0.000 1.052 144 V CA -0.978 61.108 62.300 -0.356 0.000 0.885 144 V CB 1.934 33.654 31.823 -0.172 0.000 0.999 144 V HN 0.776 nan 8.190 nan 0.000 0.424 145 D N 3.332 123.616 120.400 -0.193 0.000 2.934 145 D HA 0.264 4.903 4.640 -0.000 0.000 0.237 145 D C 0.036 176.294 176.300 -0.071 0.000 1.158 145 D CA 0.295 54.238 54.000 -0.096 0.000 0.971 145 D CB 0.268 41.069 40.800 0.001 0.000 1.123 145 D HN 0.767 nan 8.370 nan 0.000 0.467 146 C N -0.803 118.440 119.300 -0.095 0.000 2.994 146 C HA 0.509 4.969 4.460 -0.000 0.000 0.304 146 C C 0.270 175.250 174.990 -0.017 0.000 1.273 146 C CA -1.346 57.641 59.018 -0.051 0.000 1.537 146 C CB 1.608 29.312 27.740 -0.060 0.000 2.001 146 C HN 0.247 nan 8.230 nan 0.000 0.471 147 N N 0.993 119.705 118.700 0.019 0.000 2.412 147 N HA -0.042 4.698 4.740 -0.000 0.000 0.258 147 N C 0.979 176.544 175.510 0.091 0.000 1.236 147 N CA 0.535 53.639 53.050 0.089 0.000 0.882 147 N CB 0.409 38.922 38.487 0.044 0.000 1.066 147 N HN 0.976 nan 8.380 nan 0.000 0.465 148 Y N 3.124 123.434 120.300 0.016 0.000 2.315 148 Y HA -0.150 4.399 4.550 -0.001 0.000 0.288 148 Y C 1.657 177.569 175.900 0.019 0.000 1.154 148 Y CA 1.039 59.144 58.100 0.009 0.000 1.229 148 Y CB -0.107 38.395 38.460 0.071 0.000 0.980 148 Y HN 0.440 nan 8.280 nan 0.000 0.540 149 K N 0.855 120.923 120.400 -0.553 0.000 2.280 149 K HA -0.080 4.239 4.320 -0.000 0.000 0.202 149 K C 1.846 178.310 176.600 -0.226 0.000 1.047 149 K CA 1.427 57.421 56.287 -0.489 0.000 0.942 149 K CB -0.176 32.073 32.500 -0.418 0.000 0.739 149 K HN 0.443 nan 8.250 nan 0.000 0.457 150 L N 0.334 121.465 121.223 -0.154 0.000 2.156 150 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 150 L C 2.059 178.856 176.870 -0.121 0.000 1.095 150 L CA 0.792 55.561 54.840 -0.118 0.000 0.770 150 L CB -0.121 41.883 42.059 -0.091 0.000 0.914 150 L HN 0.187 nan 8.230 nan 0.000 0.439 151 L N -1.326 119.823 121.223 -0.124 0.000 2.270 151 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 151 L C 2.390 179.206 176.870 -0.090 0.000 1.104 151 L CA 0.221 54.974 54.840 -0.146 0.000 0.804 151 L CB -0.058 41.855 42.059 -0.244 0.000 0.937 151 L HN 0.028 nan 8.230 nan 0.000 0.450 152 V N -0.214 119.667 119.914 -0.056 0.000 2.287 152 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 152 V C 2.100 178.176 176.094 -0.030 0.000 1.053 152 V CA 1.979 64.282 62.300 0.005 0.000 1.027 152 V CB -0.484 31.332 31.823 -0.012 0.000 0.646 152 V HN 0.431 nan 8.190 nan 0.000 0.447 153 D N -0.029 120.323 120.400 -0.080 0.000 2.104 153 D HA -0.193 4.446 4.640 -0.000 0.000 0.194 153 D C 2.153 178.421 176.300 -0.053 0.000 0.994 153 D CA 1.465 55.421 54.000 -0.073 0.000 0.830 153 D CB -0.562 40.184 40.800 -0.090 0.000 0.959 153 D HN 0.473 nan 8.370 nan 0.000 0.452 154 N N 0.616 119.258 118.700 -0.097 0.000 2.043 154 N HA -0.159 4.580 4.740 -0.000 0.000 0.193 154 N C 2.021 177.519 175.510 -0.021 0.000 1.037 154 N CA 0.968 53.905 53.050 -0.189 0.000 0.851 154 N CB -0.233 38.105 38.487 -0.248 0.000 1.027 154 N HN 0.189 nan 8.380 nan 0.000 0.422 155 L N 0.251 121.512 121.223 0.063 0.000 2.156 155 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 155 L C 2.253 179.225 176.870 0.170 0.000 1.095 155 L CA 0.515 55.454 54.840 0.164 0.000 0.770 155 L CB -0.176 41.975 42.059 0.154 0.000 0.914 155 L HN 0.190 nan 8.230 nan 0.000 0.439 156 M N -1.050 118.621 119.600 0.118 0.000 2.595 156 M HA 0.034 4.513 4.480 -0.000 0.000 0.248 156 M C 0.131 176.495 176.300 0.106 0.000 1.119 156 M CA 0.648 56.009 55.300 0.102 0.000 1.079 156 M CB -0.843 31.773 32.600 0.026 0.000 1.472 156 M HN 0.015 nan 8.290 nan 0.000 0.501 157 D N 0.779 121.266 120.400 0.144 0.000 2.432 157 D HA 0.243 4.882 4.640 -0.000 0.000 0.265 157 D C 0.642 177.124 176.300 0.303 0.000 1.160 157 D CA -0.079 54.031 54.000 0.183 0.000 0.911 157 D CB 0.361 41.252 40.800 0.152 0.000 1.052 157 D HN 0.134 nan 8.370 nan 0.000 0.508 158 L N 1.905 123.258 121.223 0.216 0.000 2.551 158 L HA 0.121 4.460 4.340 -0.000 0.000 0.228 158 L C 2.309 179.204 176.870 0.043 0.000 1.153 158 L CA 0.569 55.483 54.840 0.124 0.000 0.851 158 L CB 0.034 42.158 42.059 0.108 0.000 0.959 158 L HN 0.428 nan 8.230 nan 0.000 0.451 159 G N 0.037 108.943 108.800 0.177 0.000 2.501 159 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 159 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 159 G C 1.433 176.464 174.900 0.217 0.000 1.114 159 G CA 0.758 46.040 45.100 0.303 0.000 0.757 159 G HN 0.656 nan 8.290 nan 0.000 0.559 160 H N -0.063 119.112 119.070 0.175 0.000 2.489 160 H HA 0.175 4.731 4.556 -0.001 0.000 0.293 160 H C 2.407 177.747 175.328 0.020 0.000 1.066 160 H CA 0.984 57.099 56.048 0.111 0.000 1.305 160 H CB -0.478 29.309 29.762 0.042 0.000 1.386 160 H HN 0.284 nan 8.280 nan 0.000 0.551 161 A N 1.334 123.868 122.820 -0.476 0.000 1.978 161 A HA -0.252 4.067 4.320 -0.000 0.000 0.220 161 A C 2.469 179.960 177.584 -0.154 0.000 1.170 161 A CA 1.696 53.617 52.037 -0.192 0.000 0.636 161 A CB -0.653 18.360 19.000 0.021 0.000 0.810 161 A HN 0.515 nan 8.150 nan 0.000 0.448 162 Q N -1.539 118.069 119.800 -0.319 0.000 2.234 162 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 162 Q C 1.252 176.739 176.000 -0.856 0.000 0.980 162 Q CA 2.214 57.587 55.803 -0.717 0.000 0.869 162 Q CB -0.356 27.513 28.738 -1.448 0.000 0.912 162 Q HN 0.804 nan 8.270 nan 0.000 0.436 163 Y N -2.844 117.329 120.300 -0.213 0.000 2.569 163 Y HA 0.129 4.679 4.550 -0.000 0.000 0.278 163 Y C 2.029 177.853 175.900 -0.128 0.000 1.130 163 Y CA 0.324 58.332 58.100 -0.154 0.000 1.280 163 Y CB -0.071 38.309 38.460 -0.134 0.000 1.379 163 Y HN -0.162 nan 8.280 nan 0.000 0.508 164 V N 0.278 120.181 119.914 -0.018 0.000 2.392 164 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 164 V C 0.829 176.796 176.094 -0.212 0.000 1.059 164 V CA 1.970 64.165 62.300 -0.174 0.000 1.051 164 V CB -0.570 31.074 31.823 -0.298 0.000 0.658 164 V HN 0.515 nan 8.190 nan 0.000 0.455 165 H N -0.139 118.961 119.070 0.050 0.000 2.475 165 H HA 0.228 4.784 4.556 -0.000 0.000 0.276 165 H C 1.911 177.262 175.328 0.040 0.000 1.126 165 H CA -0.031 56.046 56.048 0.047 0.000 1.023 165 H CB -0.132 29.717 29.762 0.145 0.000 1.669 165 H HN 0.561 nan 8.280 nan 0.000 0.573 166 R N 0.485 121.008 120.500 0.039 0.000 2.117 166 R HA -0.080 4.260 4.340 -0.000 0.000 0.243 166 R C 1.896 178.198 176.300 0.003 0.000 1.143 166 R CA 1.382 57.458 56.100 -0.040 0.000 0.968 166 R CB -0.412 29.832 30.300 -0.093 0.000 0.863 166 R HN 0.106 nan 8.270 nan 0.000 0.444 167 A N 1.131 123.976 122.820 0.042 0.000 2.024 167 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 167 A C 1.625 179.245 177.584 0.059 0.000 1.164 167 A CA 1.568 53.629 52.037 0.040 0.000 0.643 167 A CB -0.310 18.717 19.000 0.045 0.000 0.806 167 A HN 0.483 nan 8.150 nan 0.000 0.451 168 N N -1.568 117.205 118.700 0.121 0.000 2.463 168 N HA 0.186 4.926 4.740 -0.000 0.000 0.183 168 N C 1.341 176.881 175.510 0.050 0.000 1.064 168 N CA 1.036 54.171 53.050 0.141 0.000 0.879 168 N CB 0.331 39.030 38.487 0.353 0.000 1.148 168 N HN 0.415 nan 8.380 nan 0.000 0.451 169 A N 0.189 123.051 122.820 0.070 0.000 2.419 169 A HA 0.120 4.440 4.320 -0.000 0.000 0.233 169 A C 0.830 178.358 177.584 -0.092 0.000 1.217 169 A CA -0.189 51.836 52.037 -0.019 0.000 0.944 169 A CB 0.268 19.324 19.000 0.094 0.000 1.025 169 A HN 0.161 nan 8.150 nan 0.000 0.524 170 Q N 1.089 120.823 119.800 -0.110 0.000 2.300 170 Q HA 0.274 4.614 4.340 -0.000 0.000 0.280 170 Q C -0.276 175.643 176.000 -0.136 0.000 1.033 170 Q CA 0.590 56.282 55.803 -0.184 0.000 0.903 170 Q CB 0.343 28.974 28.738 -0.179 0.000 1.195 170 Q HN 0.298 nan 8.270 nan 0.000 0.386 171 T N 1.621 116.100 114.554 -0.125 0.000 2.863 171 T HA 0.170 4.520 4.350 -0.000 0.000 0.285 171 T C 0.229 174.910 174.700 -0.032 0.000 1.009 171 T CA -0.666 61.394 62.100 -0.066 0.000 0.989 171 T CB 0.952 69.797 68.868 -0.039 0.000 1.004 171 T HN 0.754 nan 8.240 nan 0.000 0.455 172 D N 2.892 123.273 120.400 -0.032 0.000 2.363 172 D HA 0.134 4.774 4.640 -0.000 0.000 0.226 172 D C 1.264 177.569 176.300 0.008 0.000 1.020 172 D CA 0.363 54.355 54.000 -0.012 0.000 0.892 172 D CB -0.118 40.668 40.800 -0.023 0.000 0.900 172 D HN 0.488 nan 8.370 nan 0.000 0.531 173 A N -0.798 122.027 122.820 0.008 0.000 2.465 173 A HA 0.241 4.561 4.320 -0.000 0.000 0.255 173 A C 1.244 178.843 177.584 0.025 0.000 1.274 173 A CA -0.570 51.465 52.037 -0.004 0.000 0.920 173 A CB -0.888 18.081 19.000 -0.052 0.000 1.033 173 A HN 0.162 nan 8.150 nan 0.000 0.516 174 F N 2.383 122.287 119.950 -0.077 0.000 2.154 174 F HA -0.239 4.287 4.527 -0.001 0.000 0.301 174 F C 1.903 177.682 175.800 -0.035 0.000 1.087 174 F CA 2.202 60.162 58.000 -0.066 0.000 1.274 174 F CB 0.178 39.127 39.000 -0.085 0.000 1.009 174 F HN 0.483 nan 8.300 nan 0.000 0.485 175 D N -0.499 119.929 120.400 0.047 0.000 2.371 175 D HA -0.134 4.505 4.640 -0.000 0.000 0.221 175 D C 1.465 177.714 176.300 -0.086 0.000 0.986 175 D CA 0.679 54.667 54.000 -0.019 0.000 0.899 175 D CB -0.694 40.136 40.800 0.050 0.000 0.902 175 D HN 0.363 nan 8.370 nan 0.000 0.530 176 R N -0.168 120.271 120.500 -0.101 0.000 2.509 176 R HA 0.224 4.563 4.340 -0.000 0.000 0.300 176 R C 0.160 176.379 176.300 -0.134 0.000 0.985 176 R CA -0.753 55.289 56.100 -0.098 0.000 1.092 176 R CB 0.309 30.567 30.300 -0.070 0.000 1.237 176 R HN 0.080 nan 8.270 nan 0.000 0.546 177 L N 2.273 123.368 121.223 -0.213 0.000 2.578 177 L HA -0.056 4.284 4.340 -0.000 0.000 0.279 177 L C -0.410 176.374 176.870 -0.144 0.000 1.227 177 L CA 0.922 55.628 54.840 -0.224 0.000 0.900 177 L CB 0.349 42.172 42.059 -0.394 0.000 1.144 177 L HN 0.100 nan 8.230 nan 0.000 0.496 178 E N 5.702 125.845 120.200 -0.095 0.000 2.158 178 E HA 0.514 4.864 4.350 -0.000 0.000 0.271 178 E C -0.802 175.785 176.600 -0.022 0.000 0.911 178 E CA -0.655 55.716 56.400 -0.048 0.000 0.767 178 E CB 1.360 31.048 29.700 -0.021 0.000 1.120 178 E HN 0.540 nan 8.360 nan 0.000 0.405 179 R N 2.112 122.602 120.500 -0.016 0.000 2.711 179 R HA 0.431 4.771 4.340 -0.000 0.000 0.284 179 R C -0.516 175.795 176.300 0.019 0.000 0.968 179 R CA -0.626 55.478 56.100 0.006 0.000 0.924 179 R CB 1.760 32.056 30.300 -0.007 0.000 1.162 179 R HN 0.577 nan 8.270 nan 0.000 0.465 180 E N 0.928 121.148 120.200 0.034 0.000 2.393 180 E HA 0.481 4.831 4.350 -0.000 0.000 0.273 180 E C -1.344 175.278 176.600 0.037 0.000 0.918 180 E CA -1.047 55.371 56.400 0.031 0.000 0.773 180 E CB 2.756 32.477 29.700 0.035 0.000 1.275 180 E HN 0.074 nan 8.360 nan 0.000 0.451 181 V N 2.173 122.105 119.914 0.030 0.000 2.577 181 V HA 0.432 4.552 4.120 -0.000 0.000 0.303 181 V C -0.659 175.455 176.094 0.033 0.000 1.042 181 V CA -0.610 61.711 62.300 0.034 0.000 0.872 181 V CB 1.410 33.248 31.823 0.025 0.000 0.998 181 V HN 0.538 nan 8.190 nan 0.000 0.423 182 I N 4.772 125.366 120.570 0.041 0.000 2.378 182 I HA 0.527 4.696 4.170 -0.000 0.000 0.291 182 I C -0.625 175.524 176.117 0.053 0.000 0.992 182 I CA -0.886 60.437 61.300 0.038 0.000 1.154 182 I CB 2.031 40.049 38.000 0.031 0.000 1.315 182 I HN 0.259 nan 8.210 nan 0.000 0.448 183 V N 5.435 125.377 119.914 0.048 0.000 2.370 183 V HA 0.695 4.814 4.120 -0.000 0.000 0.283 183 V C 0.576 176.707 176.094 0.062 0.000 1.023 183 V CA -0.293 62.045 62.300 0.063 0.000 0.857 183 V CB 1.226 33.078 31.823 0.049 0.000 0.985 183 V HN 0.940 nan 8.190 nan 0.000 0.443 184 G N 2.139 110.989 108.800 0.083 0.000 3.016 184 G HA2 0.375 4.335 3.960 -0.000 0.000 0.270 184 G HA3 0.375 4.335 3.960 -0.000 0.000 0.270 184 G C -0.994 173.954 174.900 0.079 0.000 1.352 184 G CA -0.474 44.666 45.100 0.067 0.000 1.060 184 G HN 0.528 nan 8.290 nan 0.000 0.538 185 D N 0.100 120.535 120.400 0.058 0.000 2.344 185 D HA 0.385 5.025 4.640 -0.000 0.000 0.253 185 D C 1.335 177.672 176.300 0.062 0.000 1.255 185 D CA 1.403 55.438 54.000 0.059 0.000 0.894 185 D CB 0.391 41.213 40.800 0.037 0.000 1.067 185 D HN 0.920 nan 8.370 nan 0.000 0.492 186 G N 3.637 112.497 108.800 0.101 0.000 2.159 186 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 186 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 186 G C 0.358 175.290 174.900 0.053 0.000 0.977 186 G CA 0.410 45.554 45.100 0.075 0.000 0.652 186 G HN 0.565 nan 8.290 nan 0.000 0.531 187 E N -0.776 119.531 120.200 0.177 0.000 2.335 187 E HA 0.681 5.030 4.350 -0.000 0.000 0.280 187 E C -1.045 175.730 176.600 0.292 0.000 0.918 187 E CA -0.898 55.619 56.400 0.195 0.000 0.765 187 E CB 1.663 31.404 29.700 0.068 0.000 1.218 187 E HN 0.240 nan 8.360 nan 0.000 0.425 188 I N 2.908 123.714 120.570 0.394 0.000 2.569 188 I HA 0.270 4.439 4.170 -0.000 0.000 0.290 188 I C -0.817 175.433 176.117 0.221 0.000 1.088 188 I CA -0.632 60.827 61.300 0.265 0.000 1.047 188 I CB 2.155 40.286 38.000 0.218 0.000 1.237 188 I HN 0.393 nan 8.210 nan 0.000 0.421 189 Q N 4.665 124.546 119.800 0.136 0.000 2.333 189 Q HA 0.749 5.089 4.340 -0.000 0.000 0.267 189 Q C -0.846 175.211 176.000 0.095 0.000 1.012 189 Q CA -0.892 54.980 55.803 0.115 0.000 0.824 189 Q CB 2.865 31.647 28.738 0.073 0.000 1.290 189 Q HN 0.726 nan 8.270 nan 0.000 0.449 190 A N 4.013 126.897 122.820 0.106 0.000 2.258 190 A HA 0.595 4.915 4.320 -0.000 0.000 0.316 190 A C -0.653 176.994 177.584 0.105 0.000 1.279 190 A CA -0.569 51.524 52.037 0.092 0.000 0.876 190 A CB 0.350 19.407 19.000 0.096 0.000 1.170 190 A HN 0.699 nan 8.150 nan 0.000 0.520 191 L N 2.910 124.189 121.223 0.093 0.000 2.317 191 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 191 L C -0.329 176.609 176.870 0.113 0.000 1.024 191 L CA -0.177 54.733 54.840 0.117 0.000 0.810 191 L CB 1.559 43.677 42.059 0.099 0.000 1.240 191 L HN 0.709 nan 8.230 nan 0.000 0.427 192 M N 3.907 123.595 119.600 0.146 0.000 2.263 192 M HA 0.434 4.914 4.480 -0.000 0.000 0.295 192 M C -0.847 175.525 176.300 0.121 0.000 1.028 192 M CA -0.439 54.919 55.300 0.096 0.000 0.921 192 M CB 2.770 35.409 32.600 0.065 0.000 1.601 192 M HN 0.397 nan 8.290 nan 0.000 0.440 193 K N 3.354 123.780 120.400 0.043 0.000 2.244 193 K HA 0.703 5.023 4.320 -0.000 0.000 0.260 193 K C -1.640 174.850 176.600 -0.184 0.000 0.951 193 K CA -0.592 55.634 56.287 -0.101 0.000 0.826 193 K CB 1.253 33.729 32.500 -0.040 0.000 1.108 193 K HN 0.695 nan 8.250 nan 0.000 0.433 194 I N 6.854 127.251 120.570 -0.288 0.000 2.371 194 I HA 0.278 4.448 4.170 -0.000 0.000 0.282 194 I C -2.248 173.701 176.117 -0.280 0.000 1.031 194 I CA -2.048 59.116 61.300 -0.227 0.000 1.180 194 I CB 1.482 39.383 38.000 -0.166 0.000 1.336 194 I HN 0.412 nan 8.210 nan 0.000 0.467 195 P HA 0.328 nan 4.420 nan 0.000 0.297 195 P C 0.683 177.899 177.300 -0.140 0.000 1.319 195 P CA -0.202 62.781 63.100 -0.196 0.000 0.810 195 P CB 1.774 33.394 31.700 -0.134 0.000 0.947 196 G N 2.002 110.720 108.800 -0.137 0.000 2.176 196 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.253 196 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.253 196 G C 0.460 175.312 174.900 -0.079 0.000 0.979 196 G CA -0.151 44.895 45.100 -0.090 0.000 0.641 196 G HN 0.875 nan 8.290 nan 0.000 0.530 197 G N -0.558 108.186 108.800 -0.094 0.000 2.562 197 G HA2 0.564 4.524 3.960 -0.000 0.000 0.275 197 G HA3 0.564 4.524 3.960 -0.000 0.000 0.275 197 G C 0.358 175.214 174.900 -0.074 0.000 1.196 197 G CA 0.501 45.556 45.100 -0.076 0.000 0.908 197 G HN 0.571 nan 8.290 nan 0.000 0.524 198 T N 2.751 117.269 114.554 -0.060 0.000 2.940 198 T HA 0.248 4.598 4.350 -0.000 0.000 0.309 198 T C -1.878 172.775 174.700 -0.078 0.000 1.056 198 T CA -0.230 61.834 62.100 -0.060 0.000 1.137 198 T CB 1.012 69.851 68.868 -0.048 0.000 0.976 198 T HN 0.374 nan 8.240 nan 0.000 0.547 199 P HA 0.121 nan 4.420 nan 0.000 0.271 199 P C 0.164 177.400 177.300 -0.107 0.000 1.216 199 P CA -0.460 62.575 63.100 -0.108 0.000 0.776 199 P CB 0.402 32.040 31.700 -0.103 0.000 0.881 200 S N 1.529 117.148 115.700 -0.134 0.000 2.572 200 S HA -0.001 4.469 4.470 -0.000 0.000 0.267 200 S C 1.540 176.068 174.600 -0.119 0.000 1.361 200 S CA -0.440 57.682 58.200 -0.129 0.000 1.009 200 S CB -0.299 62.803 63.200 -0.163 0.000 0.888 200 S HN 0.236 nan 8.310 nan 0.000 0.553 201 V N 1.404 121.267 119.914 -0.085 0.000 2.282 201 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 201 V C 2.420 178.469 176.094 -0.076 0.000 1.057 201 V CA 2.186 64.453 62.300 -0.055 0.000 1.032 201 V CB -1.101 30.713 31.823 -0.016 0.000 0.645 201 V HN 0.823 nan 8.190 nan 0.000 0.447 202 L N -0.927 120.216 121.223 -0.133 0.000 2.017 202 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 202 L C 2.304 178.939 176.870 -0.393 0.000 1.073 202 L CA 2.080 56.780 54.840 -0.233 0.000 0.745 202 L CB -0.652 41.169 42.059 -0.397 0.000 0.894 202 L HN 0.186 nan 8.230 nan 0.000 0.432 203 M N -0.758 118.569 119.600 -0.454 0.000 2.159 203 M HA -0.097 4.382 4.480 -0.000 0.000 0.263 203 M C 2.382 178.566 176.300 -0.194 0.000 1.063 203 M CA 1.679 56.693 55.300 -0.477 0.000 1.110 203 M CB -1.744 30.644 32.600 -0.352 0.000 1.374 203 M HN 0.396 nan 8.290 nan 0.000 0.411 204 A N -0.094 122.653 122.820 -0.122 0.000 1.933 204 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 204 A C 2.279 179.870 177.584 0.013 0.000 1.175 204 A CA 1.617 53.626 52.037 -0.047 0.000 0.628 204 A CB -0.499 18.477 19.000 -0.040 0.000 0.814 204 A HN 0.487 nan 8.150 nan 0.000 0.444 205 K N -1.287 119.140 120.400 0.045 0.000 2.097 205 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 205 K C 1.604 178.349 176.600 0.242 0.000 1.050 205 K CA 1.322 57.690 56.287 0.134 0.000 0.938 205 K CB -0.337 32.259 32.500 0.161 0.000 0.718 205 K HN 0.405 nan 8.250 nan 0.000 0.442 206 F N 1.154 121.059 119.950 -0.075 0.000 2.120 206 F HA -0.156 4.371 4.527 0.000 0.000 0.300 206 F C 1.722 177.357 175.800 -0.274 0.000 1.095 206 F CA 1.195 59.061 58.000 -0.223 0.000 1.249 206 F CB -0.441 38.313 39.000 -0.411 0.000 0.995 206 F HN -0.050 nan 8.300 nan 0.000 0.480 207 L N -0.533 120.704 121.223 0.023 0.000 2.629 207 L HA 0.166 4.505 4.340 -0.000 0.000 0.230 207 L C 0.475 177.345 176.870 0.001 0.000 1.151 207 L CA 0.055 54.876 54.840 -0.030 0.000 0.924 207 L CB -0.347 41.692 42.059 -0.033 0.000 1.137 207 L HN 0.058 nan 8.230 nan 0.000 0.457 208 R N 0.156 120.676 120.500 0.032 0.000 3.422 208 R HA -0.237 4.103 4.340 -0.000 0.000 0.267 208 R C 1.096 177.409 176.300 0.022 0.000 1.074 208 R CA 0.343 56.464 56.100 0.036 0.000 0.718 208 R CB -2.264 28.054 30.300 0.030 0.000 1.157 208 R HN 0.642 nan 8.270 nan 0.000 0.440 209 G N -1.694 107.117 108.800 0.018 0.000 2.213 209 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.236 209 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.236 209 G C 0.334 175.233 174.900 -0.002 0.000 0.991 209 G CA 0.116 45.222 45.100 0.009 0.000 0.629 209 G HN 0.972 nan 8.290 nan 0.000 0.517 210 A N 0.914 123.730 122.820 -0.006 0.000 2.561 210 A HA 0.445 4.764 4.320 -0.000 0.000 0.251 210 A C 1.148 178.720 177.584 -0.020 0.000 1.062 210 A CA 1.317 53.347 52.037 -0.012 0.000 0.761 210 A CB -0.014 18.978 19.000 -0.013 0.000 0.986 210 A HN 1.264 nan 8.150 nan 0.000 0.510 211 N N 1.340 120.028 118.700 -0.019 0.000 2.200 211 N HA 0.043 4.783 4.740 -0.000 0.000 0.224 211 N C 0.154 175.648 175.510 -0.027 0.000 1.179 211 N CA 0.393 53.428 53.050 -0.025 0.000 0.877 211 N CB -0.395 38.080 38.487 -0.020 0.000 1.072 211 N HN 0.559 nan 8.380 nan 0.000 0.519 212 T N -1.985 112.555 114.554 -0.024 0.000 2.849 212 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 212 T C -2.686 171.995 174.700 -0.033 0.000 1.004 212 T CA -1.536 60.549 62.100 -0.024 0.000 1.021 212 T CB 0.862 69.720 68.868 -0.017 0.000 1.013 212 T HN -0.109 nan 8.240 nan 0.000 0.527 213 P HA 0.340 nan 4.420 nan 0.000 0.268 213 P C -0.508 176.760 177.300 -0.053 0.000 1.205 213 P CA -0.491 62.581 63.100 -0.046 0.000 0.771 213 P CB 0.485 32.161 31.700 -0.040 0.000 0.858 214 V N -0.797 119.069 119.914 -0.080 0.000 3.074 214 V HA 0.639 4.759 4.120 -0.000 0.000 0.314 214 V C -0.698 175.297 176.094 -0.165 0.000 1.117 214 V CA -0.949 61.292 62.300 -0.099 0.000 1.014 214 V CB 2.395 34.155 31.823 -0.104 0.000 1.057 214 V HN 0.194 nan 8.190 nan 0.000 0.438 215 D N 1.593 121.854 120.400 -0.231 0.000 2.175 215 D HA 0.786 5.426 4.640 -0.000 0.000 0.248 215 D C -0.102 175.771 176.300 -0.712 0.000 1.047 215 D CA 0.281 53.982 54.000 -0.499 0.000 0.883 215 D CB 1.878 42.318 40.800 -0.600 0.000 1.180 215 D HN 1.152 nan 8.370 nan 0.000 0.438 216 A N 2.032 124.378 122.820 -0.789 0.000 2.401 216 A HA 0.699 5.019 4.320 -0.000 0.000 0.310 216 A C -1.385 175.790 177.584 -0.681 0.000 1.075 216 A CA -0.859 50.832 52.037 -0.577 0.000 0.746 216 A CB 1.686 20.519 19.000 -0.278 0.000 1.277 216 A HN 0.462 nan 8.150 nan 0.000 0.425 217 W N 0.869 122.178 121.300 0.016 0.000 2.785 217 W HA 0.409 5.068 4.660 -0.001 0.000 0.333 217 W C -0.859 175.694 176.519 0.056 0.000 1.062 217 W CA -0.624 56.769 57.345 0.079 0.000 1.233 217 W CB 1.942 31.528 29.460 0.210 0.000 1.413 217 W HN 0.808 nan 8.180 nan 0.000 0.489 218 N N 2.520 121.382 118.700 0.270 0.000 2.716 218 N HA 0.111 4.851 4.740 -0.000 0.000 0.253 218 N C -1.156 174.498 175.510 0.240 0.000 1.170 218 N CA -0.437 52.734 53.050 0.203 0.000 0.807 218 N CB 1.323 39.876 38.487 0.111 0.000 1.183 218 N HN 0.187 nan 8.380 nan 0.000 0.524 219 D N 1.515 122.108 120.400 0.321 0.000 2.277 219 D HA 0.487 5.126 4.640 -0.000 0.000 0.250 219 D C -0.318 176.123 176.300 0.234 0.000 1.032 219 D CA -0.156 54.000 54.000 0.261 0.000 0.947 219 D CB 2.331 43.281 40.800 0.250 0.000 1.159 219 D HN 0.287 nan 8.370 nan 0.000 0.460 220 I N -0.030 120.654 120.570 0.190 0.000 2.692 220 I HA 0.269 4.438 4.170 -0.000 0.000 0.293 220 I C -1.245 174.983 176.117 0.185 0.000 1.200 220 I CA -0.806 60.614 61.300 0.201 0.000 1.036 220 I CB 2.064 40.190 38.000 0.209 0.000 1.258 220 I HN 0.106 nan 8.210 nan 0.000 0.421 221 R N 6.306 126.917 120.500 0.185 0.000 2.338 221 R HA 0.302 4.642 4.340 -0.000 0.000 0.317 221 R C -2.067 174.395 176.300 0.270 0.000 0.968 221 R CA -0.530 55.675 56.100 0.174 0.000 0.849 221 R CB 1.289 31.629 30.300 0.067 0.000 1.128 221 R HN 0.685 nan 8.270 nan 0.000 0.448 222 W N 5.130 126.493 121.300 0.106 0.000 2.478 222 W HA 0.387 5.047 4.660 -0.000 0.000 0.318 222 W C -1.304 175.284 176.519 0.115 0.000 1.062 222 W CA -0.479 56.946 57.345 0.135 0.000 1.210 222 W CB 1.087 30.617 29.460 0.118 0.000 1.325 222 W HN 0.620 nan 8.180 nan 0.000 0.496 223 N N 4.179 122.501 118.700 -0.630 0.000 2.319 223 N HA 0.292 5.032 4.740 -0.000 0.000 0.305 223 N C -0.959 173.612 175.510 -1.565 0.000 1.103 223 N CA -1.088 51.387 53.050 -0.959 0.000 0.815 223 N CB 1.557 39.820 38.487 -0.373 0.000 1.288 223 N HN 0.404 nan 8.380 nan 0.000 0.493 224 K N -0.249 119.313 120.400 -1.397 0.000 2.469 224 K HA 0.066 4.386 4.320 -0.000 0.000 0.274 224 K C 0.122 176.549 176.600 -0.288 0.000 0.983 224 K CA -0.404 55.486 56.287 -0.662 0.000 0.974 224 K CB 0.451 32.847 32.500 -0.173 0.000 0.913 224 K HN 0.190 nan 8.250 nan 0.000 0.493 225 V N 1.057 120.910 119.914 -0.102 0.000 2.535 225 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 225 V C 0.999 177.384 176.094 0.484 0.000 1.045 225 V CA 1.712 64.139 62.300 0.213 0.000 1.058 225 V CB -0.189 31.789 31.823 0.258 0.000 0.689 225 V HN 1.026 nan 8.190 nan 0.000 0.461 226 S N -0.996 114.905 115.700 0.336 0.000 2.801 226 S HA 0.628 5.098 4.470 -0.000 0.000 0.236 226 S C -0.237 174.588 174.600 0.374 0.000 0.852 226 S CA 0.113 58.623 58.200 0.516 0.000 1.089 226 S CB 0.453 64.061 63.200 0.681 0.000 1.376 226 S HN 0.462 nan 8.310 nan 0.000 0.470 227 A N 1.966 124.925 122.820 0.232 0.000 2.273 227 A HA 0.880 5.199 4.320 -0.000 0.000 0.315 227 A C -0.441 177.383 177.584 0.400 0.000 1.256 227 A CA -0.450 51.791 52.037 0.340 0.000 0.851 227 A CB 0.678 19.924 19.000 0.410 0.000 1.172 227 A HN 0.597 nan 8.150 nan 0.000 0.508 228 M N 2.013 121.940 119.600 0.544 0.000 2.530 228 M HA 0.579 5.059 4.480 -0.000 0.000 0.307 228 M C -1.219 175.443 176.300 0.604 0.000 1.161 228 M CA -0.694 54.915 55.300 0.515 0.000 0.903 228 M CB 2.402 35.289 32.600 0.478 0.000 1.711 228 M HN 0.563 nan 8.290 nan 0.000 0.451 229 L N 3.905 125.353 121.223 0.374 0.000 2.406 229 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 229 L C -0.961 176.074 176.870 0.275 0.000 0.980 229 L CA -0.290 54.726 54.840 0.295 0.000 0.831 229 L CB 1.197 43.189 42.059 -0.111 0.000 1.253 229 L HN 0.823 nan 8.230 nan 0.000 0.406 230 N N 3.535 122.453 118.700 0.364 0.000 2.502 230 N HA 0.480 5.220 4.740 -0.000 0.000 0.280 230 N C -1.417 174.307 175.510 0.357 0.000 1.223 230 N CA -0.441 52.803 53.050 0.325 0.000 0.966 230 N CB 1.198 39.861 38.487 0.292 0.000 1.203 230 N HN 0.418 nan 8.380 nan 0.000 0.565 231 F N 0.517 120.561 119.950 0.157 0.000 2.553 231 F HA 0.520 5.046 4.527 -0.001 0.000 0.335 231 F C -1.617 174.298 175.800 0.191 0.000 1.148 231 F CA -1.155 56.927 58.000 0.137 0.000 0.963 231 F CB 0.767 39.791 39.000 0.041 0.000 1.217 231 F HN 0.313 nan 8.300 nan 0.000 0.441 232 I N 5.914 126.416 120.570 -0.115 0.000 2.382 232 I HA 0.659 4.828 4.170 -0.000 0.000 0.285 232 I C -0.275 175.774 176.117 -0.113 0.000 1.007 232 I CA -0.631 60.642 61.300 -0.045 0.000 1.142 232 I CB 0.686 38.719 38.000 0.056 0.000 1.289 232 I HN 0.698 nan 8.210 nan 0.000 0.453 233 A N 5.763 128.534 122.820 -0.082 0.000 2.515 233 A HA 0.882 5.201 4.320 -0.000 0.000 0.298 233 A C -1.498 176.242 177.584 0.259 0.000 1.059 233 A CA -0.666 51.386 52.037 0.026 0.000 0.698 233 A CB 2.542 21.412 19.000 -0.218 0.000 1.289 233 A HN 0.430 nan 8.150 nan 0.000 0.404 234 V N 0.188 120.245 119.914 0.237 0.000 2.969 234 V HA 0.883 5.002 4.120 -0.000 0.000 0.304 234 V C -0.715 175.494 176.094 0.191 0.000 1.192 234 V CA 0.440 62.827 62.300 0.145 0.000 0.962 234 V CB 1.847 33.646 31.823 -0.040 0.000 1.045 234 V HN 2.326 nan 8.190 nan 0.000 0.428 235 A N 6.301 129.225 122.820 0.175 0.000 2.606 235 A HA 0.978 5.298 4.320 -0.000 0.000 0.293 235 A C -3.217 174.411 177.584 0.073 0.000 1.082 235 A CA -1.580 50.558 52.037 0.168 0.000 0.685 235 A CB 2.160 21.357 19.000 0.327 0.000 1.284 235 A HN 0.607 nan 8.150 nan 0.000 0.408 236 P HA 0.013 nan 4.420 nan 0.000 0.261 236 P C -0.151 177.170 177.300 0.036 0.000 1.173 236 P CA 0.470 63.587 63.100 0.029 0.000 0.760 236 P CB 0.251 31.971 31.700 0.034 0.000 0.783 237 E N 2.411 122.609 120.200 -0.002 0.000 2.708 237 E HA -0.012 4.338 4.350 -0.000 0.000 0.260 237 E C 1.313 177.932 176.600 0.032 0.000 0.937 237 E CA 1.319 57.713 56.400 -0.010 0.000 0.953 237 E CB -0.439 29.245 29.700 -0.026 0.000 0.915 237 E HN 0.785 nan 8.360 nan 0.000 0.487 238 G N 2.963 111.797 108.800 0.058 0.000 2.217 238 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 238 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 238 G C 0.326 175.295 174.900 0.115 0.000 0.990 238 G CA 0.392 45.539 45.100 0.079 0.000 0.627 238 G HN 0.782 nan 8.290 nan 0.000 0.522 239 T N 1.311 115.951 114.554 0.143 0.000 2.884 239 T HA 0.559 4.908 4.350 -0.000 0.000 0.298 239 T C -1.773 173.057 174.700 0.216 0.000 0.998 239 T CA -0.946 61.246 62.100 0.153 0.000 1.124 239 T CB 1.805 70.758 68.868 0.142 0.000 0.931 239 T HN 0.256 nan 8.240 nan 0.000 0.531 240 P HA 0.095 nan 4.420 nan 0.000 0.266 240 P C 0.659 177.938 177.300 -0.034 0.000 1.195 240 P CA -0.393 62.751 63.100 0.073 0.000 0.768 240 P CB 0.875 32.591 31.700 0.027 0.000 0.838 241 K N 2.180 122.432 120.400 -0.248 0.000 2.209 241 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 241 K C 1.010 177.383 176.600 -0.378 0.000 1.048 241 K CA 1.464 57.258 56.287 -0.821 0.000 0.940 241 K CB 0.070 31.913 32.500 -1.094 0.000 0.729 241 K HN 0.263 nan 8.250 nan 0.000 0.451 242 E N 0.490 120.573 120.200 -0.196 0.000 2.418 242 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 242 E C 1.111 177.723 176.600 0.019 0.000 1.026 242 E CA 0.767 57.115 56.400 -0.085 0.000 0.862 242 E CB 0.205 29.859 29.700 -0.077 0.000 0.799 242 E HN 0.362 nan 8.360 nan 0.000 0.518 243 Q N 0.059 119.870 119.800 0.018 0.000 2.282 243 Q HA 0.133 4.473 4.340 -0.000 0.000 0.206 243 Q C -0.069 175.990 176.000 0.098 0.000 0.878 243 Q CA -0.160 55.679 55.803 0.060 0.000 0.944 243 Q CB 0.649 29.416 28.738 0.048 0.000 1.100 243 Q HN 0.153 nan 8.270 nan 0.000 0.509 244 S N 0.309 116.089 115.700 0.133 0.000 2.617 244 S HA 0.363 4.832 4.470 -0.000 0.000 0.269 244 S C 0.423 175.134 174.600 0.186 0.000 1.292 244 S CA -0.980 57.325 58.200 0.176 0.000 1.010 244 S CB 0.662 63.981 63.200 0.198 0.000 0.944 244 S HN 0.334 nan 8.310 nan 0.000 0.536 245 I N 0.654 121.266 120.570 0.070 0.000 2.696 245 I HA 0.521 4.691 4.170 -0.000 0.000 0.284 245 I C 0.230 176.376 176.117 0.049 0.000 1.129 245 I CA -0.463 60.811 61.300 -0.043 0.000 1.410 245 I CB 0.351 38.173 38.000 -0.296 0.000 1.399 245 I HN 0.919 nan 8.210 nan 0.000 0.579 246 H N 2.464 121.633 119.070 0.164 0.000 3.042 246 H HA 0.492 5.048 4.556 -0.000 0.000 0.346 246 H C -1.853 173.663 175.328 0.313 0.000 1.294 246 H CA -1.011 55.098 56.048 0.102 0.000 1.141 246 H CB 1.449 31.059 29.762 -0.254 0.000 1.872 246 H HN 0.672 nan 8.280 nan 0.000 0.541 247 S N 1.249 117.194 115.700 0.409 0.000 2.478 247 S HA 0.421 4.891 4.470 -0.000 0.000 0.312 247 S C -0.662 174.130 174.600 0.319 0.000 1.094 247 S CA -0.908 57.500 58.200 0.347 0.000 1.081 247 S CB 0.688 64.078 63.200 0.315 0.000 1.007 247 S HN 0.570 nan 8.310 nan 0.000 0.475 248 R N 3.112 123.811 120.500 0.331 0.000 2.196 248 R HA 0.408 4.748 4.340 -0.000 0.000 0.340 248 R C 0.451 176.905 176.300 0.257 0.000 1.043 248 R CA -0.458 55.806 56.100 0.272 0.000 0.883 248 R CB 1.086 31.474 30.300 0.147 0.000 1.078 248 R HN 0.648 nan 8.270 nan 0.000 0.462 249 G N 1.980 110.985 108.800 0.343 0.000 2.319 249 G HA2 0.154 4.114 3.960 -0.000 0.000 0.308 249 G HA3 0.154 4.114 3.960 -0.000 0.000 0.308 249 G C -0.157 175.009 174.900 0.444 0.000 1.117 249 G CA -0.299 45.044 45.100 0.406 0.000 0.903 249 G HN 0.348 nan 8.290 nan 0.000 0.436 250 T N 3.235 117.949 114.554 0.266 0.000 2.779 250 T HA 0.237 4.587 4.350 -0.000 0.000 0.296 250 T C -0.300 174.434 174.700 0.056 0.000 0.938 250 T CA 0.320 62.609 62.100 0.314 0.000 1.119 250 T CB 0.086 69.047 68.868 0.155 0.000 0.891 250 T HN 0.495 nan 8.240 nan 0.000 0.526 251 H N 3.890 123.250 119.070 0.483 0.000 2.917 251 H HA 0.359 4.915 4.556 -0.000 0.000 0.279 251 H C -0.623 174.993 175.328 0.480 0.000 1.211 251 H CA -0.323 56.060 56.048 0.558 0.000 1.534 251 H CB 0.656 30.747 29.762 0.549 0.000 1.581 251 H HN 0.459 nan 8.280 nan 0.000 0.510 252 I N 4.168 125.035 120.570 0.496 0.000 2.436 252 I HA 0.262 4.431 4.170 -0.000 0.000 0.289 252 I C -0.365 176.020 176.117 0.447 0.000 1.010 252 I CA -0.588 60.932 61.300 0.366 0.000 1.098 252 I CB 2.183 40.238 38.000 0.091 0.000 1.266 252 I HN 0.181 nan 8.210 nan 0.000 0.434 253 L N 5.443 126.888 121.223 0.370 0.000 2.334 253 L HA 0.672 5.012 4.340 -0.000 0.000 0.273 253 L C -0.336 176.758 176.870 0.372 0.000 1.013 253 L CA -0.377 54.658 54.840 0.325 0.000 0.816 253 L CB 2.074 44.294 42.059 0.268 0.000 1.278 253 L HN 0.489 nan 8.230 nan 0.000 0.431 254 T N 2.076 116.819 114.554 0.314 0.000 2.928 254 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 254 T C -2.714 171.956 174.700 -0.049 0.000 1.000 254 T CA -1.254 60.973 62.100 0.212 0.000 0.989 254 T CB 2.053 71.138 68.868 0.361 0.000 1.005 254 T HN 0.217 nan 8.240 nan 0.000 0.442 255 P HA 0.183 nan 4.420 nan 0.000 0.268 255 P C 0.497 177.553 177.300 -0.406 0.000 1.205 255 P CA 0.031 62.846 63.100 -0.476 0.000 0.771 255 P CB 1.304 32.510 31.700 -0.824 0.000 0.858 256 E N 1.742 121.767 120.200 -0.293 0.000 2.110 256 E HA 0.019 4.368 4.350 -0.000 0.000 0.194 256 E C 0.348 176.866 176.600 -0.137 0.000 0.944 256 E CA 0.587 56.854 56.400 -0.222 0.000 0.899 256 E CB 0.260 29.781 29.700 -0.298 0.000 0.907 256 E HN 0.563 nan 8.360 nan 0.000 0.473 257 T N -2.315 112.237 114.554 -0.004 0.000 2.841 257 T HA 0.232 4.582 4.350 -0.000 0.000 0.276 257 T C 0.910 175.788 174.700 0.296 0.000 1.003 257 T CA -0.476 61.717 62.100 0.155 0.000 0.995 257 T CB 1.344 70.272 68.868 0.101 0.000 1.260 257 T HN 0.169 nan 8.240 nan 0.000 0.581 258 E N -0.063 120.308 120.200 0.285 0.000 2.160 258 E HA -0.104 4.245 4.350 -0.000 0.000 0.195 258 E C 1.550 178.236 176.600 0.142 0.000 0.991 258 E CA 1.201 57.711 56.400 0.184 0.000 0.810 258 E CB -0.376 29.335 29.700 0.018 0.000 0.742 258 E HN 0.737 nan 8.360 nan 0.000 0.466 259 A N 0.326 123.203 122.820 0.096 0.000 2.564 259 A HA 0.229 4.549 4.320 -0.000 0.000 0.279 259 A C -0.053 177.544 177.584 0.021 0.000 1.232 259 A CA 0.086 52.155 52.037 0.053 0.000 0.950 259 A CB 0.410 19.430 19.000 0.034 0.000 1.138 259 A HN 0.185 nan 8.150 nan 0.000 0.526 260 S N -1.020 114.687 115.700 0.012 0.000 2.588 260 S HA 0.751 5.221 4.470 -0.000 0.000 0.275 260 S C -0.521 173.979 174.600 -0.168 0.000 1.130 260 S CA -0.243 57.897 58.200 -0.101 0.000 0.855 260 S CB 1.351 64.516 63.200 -0.058 0.000 1.116 260 S HN 1.293 nan 8.310 nan 0.000 0.472 261 C N 0.112 119.206 119.300 -0.343 0.000 3.318 261 C HA 0.778 5.238 4.460 -0.000 0.000 0.322 261 C C -1.113 173.591 174.990 -0.477 0.000 1.398 261 C CA -0.787 58.031 59.018 -0.332 0.000 1.339 261 C CB 0.622 28.315 27.740 -0.079 0.000 1.668 261 C HN 1.020 nan 8.230 nan 0.000 0.462 262 H N 0.443 119.481 119.070 -0.053 0.000 2.463 262 H HA 0.511 5.067 4.556 -0.000 0.000 0.332 262 H C -1.492 173.715 175.328 -0.201 0.000 1.127 262 H CA 0.034 56.006 56.048 -0.127 0.000 1.238 262 H CB 1.511 31.305 29.762 0.052 0.000 1.478 262 H HN 0.753 nan 8.280 nan 0.000 0.499 263 Y N 3.301 123.298 120.300 -0.505 0.000 2.332 263 Y HA 0.259 4.809 4.550 -0.000 0.000 0.326 263 Y C -1.700 173.899 175.900 -0.502 0.000 0.978 263 Y CA -1.969 55.963 58.100 -0.279 0.000 1.205 263 Y CB 0.192 38.596 38.460 -0.093 0.000 1.131 263 Y HN 0.394 nan 8.280 nan 0.000 0.462 264 F N 8.187 128.305 119.950 0.279 0.000 2.388 264 F HA 0.490 5.016 4.527 -0.001 0.000 0.358 264 F C -0.608 175.135 175.800 -0.095 0.000 1.122 264 F CA -0.887 57.066 58.000 -0.079 0.000 1.056 264 F CB 0.569 39.511 39.000 -0.097 0.000 1.155 264 F HN 0.266 nan 8.300 nan 0.000 0.461 265 F N 0.321 120.220 119.950 -0.083 0.000 2.577 265 F HA 1.033 5.560 4.527 -0.001 0.000 0.318 265 F C -0.250 175.468 175.800 -0.137 0.000 1.065 265 F CA -1.744 56.108 58.000 -0.247 0.000 0.929 265 F CB 1.688 40.382 39.000 -0.510 0.000 1.237 265 F HN 0.614 nan 8.300 nan 0.000 0.468 266 G N -0.150 108.687 108.800 0.063 0.000 2.601 266 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 266 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 266 G C -2.187 172.794 174.900 0.135 0.000 1.456 266 G CA -0.881 44.276 45.100 0.096 0.000 0.804 266 G HN 0.889 nan 8.290 nan 0.000 0.499 267 S N -0.467 115.320 115.700 0.145 0.000 2.519 267 S HA 0.721 5.191 4.470 -0.000 0.000 0.309 267 S C -0.458 174.200 174.600 0.097 0.000 1.100 267 S CA -0.449 57.841 58.200 0.149 0.000 1.059 267 S CB 1.365 64.652 63.200 0.146 0.000 1.008 267 S HN 0.736 nan 8.310 nan 0.000 0.478 268 S N 4.713 120.480 115.700 0.111 0.000 2.601 268 S HA 0.450 4.920 4.470 -0.000 0.000 0.312 268 S C -0.181 174.563 174.600 0.241 0.000 1.107 268 S CA -0.907 57.359 58.200 0.109 0.000 1.129 268 S CB 0.511 63.697 63.200 -0.024 0.000 0.982 268 S HN 0.823 nan 8.310 nan 0.000 0.469 269 R N 1.973 122.555 120.500 0.137 0.000 2.604 269 R HA 0.508 4.848 4.340 -0.000 0.000 0.287 269 R C 0.073 176.284 176.300 -0.149 0.000 0.970 269 R CA -0.808 55.250 56.100 -0.069 0.000 0.946 269 R CB 0.479 30.358 30.300 -0.701 0.000 1.127 269 R HN 0.426 nan 8.270 nan 0.000 0.473 270 N N 1.982 120.517 118.700 -0.275 0.000 2.268 270 N HA 0.050 4.789 4.740 -0.000 0.000 0.204 270 N C -0.728 174.658 175.510 -0.206 0.000 1.124 270 N CA -0.390 52.389 53.050 -0.452 0.000 0.838 270 N CB -0.100 37.990 38.487 -0.662 0.000 0.994 270 N HN 0.577 nan 8.380 nan 0.000 0.489 271 F N -3.642 116.150 119.950 -0.262 0.000 2.588 271 F HA 0.724 5.251 4.527 -0.000 0.000 0.314 271 F C 0.824 176.520 175.800 -0.173 0.000 1.069 271 F CA -1.062 56.815 58.000 -0.206 0.000 0.931 271 F CB 1.188 40.064 39.000 -0.207 0.000 1.260 271 F HN -0.066 nan 8.300 nan 0.000 0.465 272 G N 2.359 111.145 108.800 -0.023 0.000 2.393 272 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.299 272 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.299 272 G C 0.375 175.168 174.900 -0.179 0.000 0.990 272 G CA 0.781 45.833 45.100 -0.079 0.000 1.118 272 G HN 0.857 nan 8.290 nan 0.000 0.513 273 I N -0.639 119.840 120.570 -0.152 0.000 2.546 273 I HA -0.000 4.170 4.170 -0.000 0.000 0.255 273 I C 1.251 177.306 176.117 -0.103 0.000 1.163 273 I CA 1.126 62.333 61.300 -0.155 0.000 1.457 273 I CB 0.080 38.002 38.000 -0.131 0.000 1.092 273 I HN 0.202 nan 8.210 nan 0.000 0.434 274 D N 0.511 120.867 120.400 -0.074 0.000 2.738 274 D HA 0.078 4.718 4.640 -0.000 0.000 0.246 274 D C -0.279 175.997 176.300 -0.042 0.000 1.270 274 D CA 0.199 54.169 54.000 -0.050 0.000 0.833 274 D CB 0.194 40.973 40.800 -0.036 0.000 1.040 274 D HN 0.140 nan 8.370 nan 0.000 0.487 275 D N 1.144 121.512 120.400 -0.054 0.000 2.454 275 D HA 0.181 4.821 4.640 -0.000 0.000 0.247 275 D C -1.893 174.388 176.300 -0.033 0.000 1.129 275 D CA -2.171 51.807 54.000 -0.037 0.000 0.877 275 D CB 2.278 43.055 40.800 -0.038 0.000 1.082 275 D HN -0.151 nan 8.370 nan 0.000 0.537 276 P HA -0.028 nan 4.420 nan 0.000 0.223 276 P C 0.714 178.015 177.300 0.001 0.000 1.151 276 P CA 0.770 63.864 63.100 -0.009 0.000 0.787 276 P CB 0.651 32.349 31.700 -0.003 0.000 0.788 277 E N -1.249 118.955 120.200 0.007 0.000 2.112 277 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 277 E C 1.896 178.514 176.600 0.028 0.000 0.979 277 E CA 0.846 57.259 56.400 0.021 0.000 0.814 277 E CB -0.742 28.974 29.700 0.025 0.000 0.762 277 E HN 0.094 nan 8.360 nan 0.000 0.460 278 M N 0.882 120.489 119.600 0.012 0.000 2.175 278 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 278 M C 0.921 177.211 176.300 -0.017 0.000 1.063 278 M CA 1.460 56.761 55.300 0.002 0.000 1.119 278 M CB -0.129 32.443 32.600 -0.047 0.000 1.377 278 M HN -0.088 nan 8.290 nan 0.000 0.415 279 D N -0.267 120.115 120.400 -0.030 0.000 2.133 279 D HA -0.152 4.488 4.640 -0.000 0.000 0.192 279 D C 1.948 178.268 176.300 0.033 0.000 1.001 279 D CA 1.838 55.831 54.000 -0.012 0.000 0.844 279 D CB -0.793 40.001 40.800 -0.010 0.000 0.944 279 D HN 0.564 nan 8.370 nan 0.000 0.447 280 G N 0.229 109.053 108.800 0.040 0.000 2.408 280 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 280 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 280 G C 1.889 176.841 174.900 0.087 0.000 1.150 280 G CA 0.633 45.767 45.100 0.058 0.000 0.776 280 G HN 0.241 nan 8.290 nan 0.000 0.542 281 V N 0.967 120.939 119.914 0.097 0.000 2.295 281 V HA -0.113 4.006 4.120 -0.000 0.000 0.246 281 V C 2.819 179.030 176.094 0.194 0.000 1.049 281 V CA 1.097 63.483 62.300 0.143 0.000 1.024 281 V CB -0.323 31.596 31.823 0.159 0.000 0.648 281 V HN 0.212 nan 8.190 nan 0.000 0.447 282 L N -0.336 120.988 121.223 0.167 0.000 2.072 282 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 282 L C 2.638 179.651 176.870 0.238 0.000 1.079 282 L CA 1.799 56.769 54.840 0.218 0.000 0.752 282 L CB -1.362 40.773 42.059 0.127 0.000 0.906 282 L HN 0.330 nan 8.230 nan 0.000 0.436 283 R N -0.826 119.770 120.500 0.160 0.000 2.091 283 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 283 R C 2.403 178.769 176.300 0.111 0.000 1.136 283 R CA 1.537 57.720 56.100 0.140 0.000 0.959 283 R CB -0.331 30.031 30.300 0.103 0.000 0.856 283 R HN 0.279 nan 8.270 nan 0.000 0.437 284 S N 0.520 116.290 115.700 0.116 0.000 2.359 284 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 284 S C 1.383 176.033 174.600 0.083 0.000 1.035 284 S CA 1.204 59.457 58.200 0.088 0.000 1.018 284 S CB -0.404 62.858 63.200 0.103 0.000 0.876 284 S HN 0.539 nan 8.310 nan 0.000 0.448 285 W N 2.416 123.715 121.300 -0.002 0.000 2.318 285 W HA -0.257 4.402 4.660 -0.001 0.000 0.313 285 W C 1.839 178.290 176.519 -0.113 0.000 1.221 285 W CA 1.797 59.117 57.345 -0.041 0.000 1.266 285 W CB -0.638 28.828 29.460 0.010 0.000 1.150 285 W HN 0.405 nan 8.180 nan 0.000 0.496 286 Q N 0.342 120.072 119.800 -0.117 0.000 2.084 286 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 286 Q C 2.624 178.307 176.000 -0.529 0.000 0.978 286 Q CA 2.160 57.710 55.803 -0.421 0.000 0.844 286 Q CB -0.623 28.017 28.738 -0.162 0.000 0.898 286 Q HN 0.323 nan 8.270 nan 0.000 0.426 287 A N 0.506 123.167 122.820 -0.264 0.000 1.898 287 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 287 A C 2.026 179.470 177.584 -0.233 0.000 1.181 287 A CA 1.703 53.623 52.037 -0.194 0.000 0.620 287 A CB -0.405 18.555 19.000 -0.066 0.000 0.819 287 A HN 0.242 nan 8.150 nan 0.000 0.442 288 Q N -0.573 119.070 119.800 -0.261 0.000 2.061 288 Q HA 0.190 4.530 4.340 -0.000 0.000 0.195 288 Q C 2.100 177.877 176.000 -0.372 0.000 0.967 288 Q CA 1.979 57.635 55.803 -0.244 0.000 0.829 288 Q CB -0.564 28.073 28.738 -0.169 0.000 0.900 288 Q HN 0.478 nan 8.270 nan 0.000 0.450 289 A N 0.084 122.457 122.820 -0.745 0.000 1.854 289 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 289 A C 2.058 179.299 177.584 -0.572 0.000 1.192 289 A CA 1.377 52.790 52.037 -1.040 0.000 0.611 289 A CB -0.647 16.820 19.000 -2.555 0.000 0.832 289 A HN 0.397 nan 8.150 nan 0.000 0.442 290 L N -0.946 119.895 121.223 -0.636 0.000 2.130 290 L HA -0.016 4.324 4.340 -0.000 0.000 0.200 290 L C 2.303 179.008 176.870 -0.274 0.000 1.075 290 L CA 0.739 55.335 54.840 -0.407 0.000 0.768 290 L CB -0.544 41.045 42.059 -0.784 0.000 0.933 290 L HN 0.192 nan 8.230 nan 0.000 0.451 291 V N -0.417 119.277 119.914 -0.367 0.000 2.951 291 V HA -0.087 4.032 4.120 -0.000 0.000 0.255 291 V C 2.081 178.109 176.094 -0.110 0.000 1.088 291 V CA 1.302 63.479 62.300 -0.204 0.000 1.109 291 V CB -0.143 31.568 31.823 -0.186 0.000 0.724 291 V HN 0.358 nan 8.190 nan 0.000 0.471 292 K N -0.211 120.113 120.400 -0.127 0.000 2.274 292 K HA 0.117 4.437 4.320 -0.000 0.000 0.219 292 K C 2.109 178.682 176.600 -0.044 0.000 1.058 292 K CA 0.461 56.704 56.287 -0.073 0.000 0.920 292 K CB 0.053 32.508 32.500 -0.076 0.000 1.124 292 K HN 0.279 nan 8.250 nan 0.000 0.464 293 E N 1.146 121.323 120.200 -0.038 0.000 2.047 293 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 293 E C 1.530 178.151 176.600 0.036 0.000 0.987 293 E CA 1.215 57.628 56.400 0.022 0.000 0.799 293 E CB 0.085 29.849 29.700 0.106 0.000 0.752 293 E HN 0.205 nan 8.360 nan 0.000 0.449 294 D N 0.546 121.001 120.400 0.091 0.000 2.117 294 D HA -0.149 4.490 4.640 -0.000 0.000 0.198 294 D C 1.787 178.091 176.300 0.007 0.000 0.982 294 D CA 0.842 54.877 54.000 0.059 0.000 0.828 294 D CB -0.116 40.772 40.800 0.146 0.000 0.967 294 D HN 0.049 nan 8.370 nan 0.000 0.464 295 K N 0.941 121.348 120.400 0.012 0.000 2.034 295 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 295 K C 2.017 178.604 176.600 -0.021 0.000 1.051 295 K CA 1.215 57.498 56.287 -0.007 0.000 0.931 295 K CB -0.147 32.347 32.500 -0.009 0.000 0.715 295 K HN -0.079 nan 8.250 nan 0.000 0.446 296 V N 0.712 120.613 119.914 -0.020 0.000 2.332 296 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 296 V C 2.343 178.417 176.094 -0.033 0.000 1.055 296 V CA 1.618 63.904 62.300 -0.024 0.000 1.038 296 V CB -0.108 31.702 31.823 -0.021 0.000 0.651 296 V HN 0.215 nan 8.190 nan 0.000 0.450 297 V N 0.443 120.332 119.914 -0.042 0.000 2.270 297 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 297 V C 2.504 178.562 176.094 -0.060 0.000 1.043 297 V CA 2.162 64.428 62.300 -0.057 0.000 1.014 297 V CB -0.404 31.372 31.823 -0.078 0.000 0.645 297 V HN 0.551 nan 8.190 nan 0.000 0.447 298 V N -1.643 118.232 119.914 -0.065 0.000 2.548 298 V HA -0.146 3.973 4.120 -0.000 0.000 0.249 298 V C 2.098 178.160 176.094 -0.053 0.000 1.055 298 V CA 1.762 64.021 62.300 -0.068 0.000 1.065 298 V CB -0.892 30.882 31.823 -0.082 0.000 0.681 298 V HN 0.587 nan 8.190 nan 0.000 0.462 299 E N 1.328 121.502 120.200 -0.044 0.000 2.110 299 E HA -0.097 4.252 4.350 -0.000 0.000 0.193 299 E C 2.399 178.982 176.600 -0.028 0.000 0.988 299 E CA 1.329 57.709 56.400 -0.034 0.000 0.804 299 E CB -0.347 29.337 29.700 -0.026 0.000 0.745 299 E HN 0.726 nan 8.360 nan 0.000 0.458 300 A N 1.344 124.145 122.820 -0.032 0.000 1.902 300 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 300 A C 2.171 179.735 177.584 -0.033 0.000 1.181 300 A CA 1.012 53.030 52.037 -0.032 0.000 0.623 300 A CB -0.564 18.414 19.000 -0.037 0.000 0.818 300 A HN 0.130 nan 8.150 nan 0.000 0.443 301 I N -0.664 119.883 120.570 -0.039 0.000 2.208 301 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 301 I C 2.545 178.647 176.117 -0.026 0.000 1.097 301 I CA 1.847 63.125 61.300 -0.037 0.000 1.363 301 I CB -0.339 37.633 38.000 -0.048 0.000 1.051 301 I HN 0.397 nan 8.210 nan 0.000 0.413 302 E N 1.474 121.658 120.200 -0.026 0.000 2.118 302 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 302 E C 2.212 178.809 176.600 -0.005 0.000 0.992 302 E CA 1.445 57.835 56.400 -0.016 0.000 0.804 302 E CB -0.063 29.626 29.700 -0.018 0.000 0.741 302 E HN 0.281 nan 8.360 nan 0.000 0.458 303 R N -0.496 120.000 120.500 -0.007 0.000 2.189 303 R HA 0.023 4.362 4.340 -0.000 0.000 0.223 303 R C 1.960 178.265 176.300 0.009 0.000 1.092 303 R CA 1.018 57.118 56.100 -0.000 0.000 0.989 303 R CB -0.065 30.231 30.300 -0.007 0.000 0.876 303 R HN 0.057 nan 8.270 nan 0.000 0.457 304 R N -0.157 120.347 120.500 0.006 0.000 2.317 304 R HA 0.092 4.431 4.340 -0.000 0.000 0.208 304 R C 1.957 178.294 176.300 0.061 0.000 0.914 304 R CA -0.002 56.114 56.100 0.025 0.000 1.060 304 R CB 0.075 30.371 30.300 -0.007 0.000 1.015 304 R HN 0.081 nan 8.270 nan 0.000 0.498 305 R N 0.898 121.419 120.500 0.035 0.000 2.091 305 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 305 R C 1.942 178.266 176.300 0.040 0.000 1.136 305 R CA 1.735 57.852 56.100 0.028 0.000 0.959 305 R CB -0.197 30.109 30.300 0.009 0.000 0.856 305 R HN 0.220 nan 8.270 nan 0.000 0.437 306 A N 0.061 122.909 122.820 0.047 0.000 1.883 306 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 306 A C 2.057 179.672 177.584 0.051 0.000 1.186 306 A CA 1.563 53.624 52.037 0.039 0.000 0.624 306 A CB -0.985 18.041 19.000 0.043 0.000 0.822 306 A HN 0.634 nan 8.150 nan 0.000 0.444 307 Y N 0.220 120.511 120.300 -0.017 0.000 2.145 307 Y HA -0.161 4.388 4.550 -0.000 0.000 0.286 307 Y C 2.441 178.331 175.900 -0.018 0.000 1.145 307 Y CA 1.909 59.999 58.100 -0.016 0.000 1.148 307 Y CB -0.245 38.205 38.460 -0.017 0.000 0.981 307 Y HN 0.071 nan 8.280 nan 0.000 0.507 308 V N 0.659 120.673 119.914 0.167 0.000 2.287 308 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 308 V C 2.140 178.220 176.094 -0.024 0.000 1.053 308 V CA 2.450 64.801 62.300 0.085 0.000 1.027 308 V CB -0.546 31.322 31.823 0.074 0.000 0.646 308 V HN 0.464 nan 8.190 nan 0.000 0.447 309 E N -0.107 120.075 120.200 -0.030 0.000 2.072 309 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 309 E C 2.288 178.836 176.600 -0.086 0.000 0.985 309 E CA 1.184 57.555 56.400 -0.048 0.000 0.801 309 E CB -0.316 29.364 29.700 -0.033 0.000 0.750 309 E HN 0.590 nan 8.360 nan 0.000 0.452 310 A N 1.416 124.160 122.820 -0.126 0.000 2.015 310 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 310 A C 1.636 179.101 177.584 -0.199 0.000 1.163 310 A CA 1.064 53.007 52.037 -0.157 0.000 0.646 310 A CB -0.104 18.785 19.000 -0.185 0.000 0.806 310 A HN 0.132 nan 8.150 nan 0.000 0.448 311 N N -1.119 117.428 118.700 -0.256 0.000 2.203 311 N HA 0.177 4.917 4.740 -0.000 0.000 0.207 311 N C 0.879 176.317 175.510 -0.119 0.000 1.130 311 N CA 0.777 53.684 53.050 -0.238 0.000 0.861 311 N CB 0.705 38.948 38.487 -0.407 0.000 1.005 311 N HN 0.553 nan 8.380 nan 0.000 0.507 312 G N 1.623 110.370 108.800 -0.088 0.000 2.160 312 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 312 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 312 G C 0.060 174.941 174.900 -0.033 0.000 1.008 312 G CA -0.148 44.921 45.100 -0.052 0.000 0.724 312 G HN 0.328 nan 8.290 nan 0.000 0.514 313 I N 0.391 120.946 120.570 -0.024 0.000 2.441 313 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 313 I C 1.008 177.123 176.117 -0.003 0.000 1.049 313 I CA -0.262 61.039 61.300 0.002 0.000 1.381 313 I CB 0.768 38.792 38.000 0.040 0.000 1.409 313 I HN 0.089 nan 8.210 nan 0.000 0.523 314 R N 6.298 126.795 120.500 -0.005 0.000 2.778 314 R HA 0.543 4.883 4.340 -0.000 0.000 0.277 314 R C -2.291 174.003 176.300 -0.010 0.000 0.977 314 R CA -1.618 54.475 56.100 -0.011 0.000 0.950 314 R CB 1.128 31.420 30.300 -0.014 0.000 1.165 314 R HN 0.437 nan 8.270 nan 0.000 0.474 315 P HA 0.186 nan 4.420 nan 0.000 0.272 315 P C -1.331 175.959 177.300 -0.017 0.000 1.223 315 P CA -0.470 62.620 63.100 -0.018 0.000 0.784 315 P CB 1.006 32.691 31.700 -0.025 0.000 0.923 316 A N 3.698 126.508 122.820 -0.016 0.000 2.276 316 A HA 0.592 4.912 4.320 -0.000 0.000 0.316 316 A C 0.094 177.669 177.584 -0.015 0.000 1.229 316 A CA -0.657 51.371 52.037 -0.015 0.000 0.851 316 A CB 0.333 19.325 19.000 -0.013 0.000 1.165 316 A HN 0.438 nan 8.150 nan 0.000 0.513 317 M N 2.281 121.873 119.600 -0.014 0.000 2.367 317 M HA 0.518 4.998 4.480 -0.000 0.000 0.339 317 M C -0.362 175.934 176.300 -0.007 0.000 1.177 317 M CA -0.194 55.099 55.300 -0.012 0.000 1.068 317 M CB 0.892 33.483 32.600 -0.015 0.000 1.602 317 M HN 0.615 nan 8.290 nan 0.000 0.457 318 L N 0.271 121.493 121.223 -0.002 0.000 2.260 318 L HA 0.462 4.801 4.340 -0.000 0.000 0.265 318 L C 1.359 178.233 176.870 0.007 0.000 1.015 318 L CA -0.435 54.407 54.840 0.004 0.000 0.826 318 L CB 1.770 43.836 42.059 0.012 0.000 1.373 318 L HN 0.851 nan 8.230 nan 0.000 0.450 319 S N -1.429 114.277 115.700 0.009 0.000 2.447 319 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 319 S C 1.483 176.088 174.600 0.008 0.000 1.006 319 S CA 0.792 58.994 58.200 0.004 0.000 0.957 319 S CB -0.842 62.356 63.200 -0.002 0.000 0.773 319 S HN 0.795 nan 8.310 nan 0.000 0.507 320 C N 0.134 119.447 119.300 0.022 0.000 2.576 320 C HA 0.343 4.802 4.460 -0.000 0.000 0.267 320 C C 1.364 176.375 174.990 0.034 0.000 1.364 320 C CA -0.479 58.561 59.018 0.036 0.000 1.723 320 C CB -1.136 26.650 27.740 0.077 0.000 1.778 320 C HN 0.339 nan 8.230 nan 0.000 0.572 321 D N 1.050 121.461 120.400 0.017 0.000 2.349 321 D HA -0.020 4.619 4.640 -0.000 0.000 0.214 321 D C 2.040 178.336 176.300 -0.007 0.000 1.063 321 D CA 0.379 54.383 54.000 0.006 0.000 0.847 321 D CB -0.205 40.593 40.800 -0.003 0.000 0.933 321 D HN 0.719 nan 8.370 nan 0.000 0.513 322 E N 1.284 121.481 120.200 -0.004 0.000 2.058 322 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 322 E C 1.915 178.500 176.600 -0.025 0.000 0.997 322 E CA 1.257 57.649 56.400 -0.013 0.000 0.801 322 E CB 0.156 29.853 29.700 -0.005 0.000 0.746 322 E HN 0.139 nan 8.360 nan 0.000 0.450 323 A N 1.094 123.906 122.820 -0.014 0.000 1.902 323 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 323 A C 2.398 179.937 177.584 -0.074 0.000 1.181 323 A CA 1.838 53.860 52.037 -0.025 0.000 0.623 323 A CB -0.776 18.233 19.000 0.016 0.000 0.818 323 A HN 0.433 nan 8.150 nan 0.000 0.443 324 A N -0.592 122.194 122.820 -0.057 0.000 1.902 324 A HA 0.004 4.323 4.320 -0.000 0.000 0.217 324 A C 2.227 179.737 177.584 -0.123 0.000 1.181 324 A CA 1.784 53.768 52.037 -0.090 0.000 0.623 324 A CB -0.901 18.070 19.000 -0.047 0.000 0.818 324 A HN 0.379 nan 8.150 nan 0.000 0.443 325 V N -0.026 119.834 119.914 -0.089 0.000 2.358 325 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 325 V C 2.647 178.670 176.094 -0.118 0.000 1.047 325 V CA 2.207 64.453 62.300 -0.090 0.000 1.035 325 V CB -0.800 30.988 31.823 -0.058 0.000 0.658 325 V HN 0.521 nan 8.190 nan 0.000 0.452 326 R N -0.451 119.977 120.500 -0.120 0.000 2.081 326 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 326 R C 2.259 178.410 176.300 -0.248 0.000 1.131 326 R CA 1.459 57.479 56.100 -0.133 0.000 0.960 326 R CB -0.606 29.638 30.300 -0.093 0.000 0.856 326 R HN 0.401 nan 8.270 nan 0.000 0.436 327 V N 0.455 120.138 119.914 -0.384 0.000 2.287 327 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 327 V C 2.459 178.251 176.094 -0.503 0.000 1.053 327 V CA 2.185 64.042 62.300 -0.738 0.000 1.027 327 V CB -0.592 30.680 31.823 -0.918 0.000 0.646 327 V HN 0.396 nan 8.190 nan 0.000 0.447 328 S N -0.216 115.302 115.700 -0.304 0.000 2.370 328 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 328 S C 2.161 176.678 174.600 -0.138 0.000 1.033 328 S CA 1.702 59.785 58.200 -0.195 0.000 1.011 328 S CB -0.291 62.822 63.200 -0.145 0.000 0.852 328 S HN 0.579 nan 8.310 nan 0.000 0.457 329 R N 0.304 120.728 120.500 -0.128 0.000 2.115 329 R HA 0.026 4.365 4.340 -0.000 0.000 0.230 329 R C 2.260 178.529 176.300 -0.052 0.000 1.111 329 R CA 1.184 57.239 56.100 -0.074 0.000 0.976 329 R CB -0.260 30.004 30.300 -0.061 0.000 0.870 329 R HN 0.428 nan 8.270 nan 0.000 0.445 330 E N 0.933 121.078 120.200 -0.092 0.000 2.072 330 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 330 E C 2.050 178.696 176.600 0.077 0.000 0.982 330 E CA 0.888 57.284 56.400 -0.007 0.000 0.803 330 E CB -0.095 29.581 29.700 -0.040 0.000 0.755 330 E HN 0.348 nan 8.360 nan 0.000 0.453 331 I N 0.900 121.493 120.570 0.038 0.000 2.226 331 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 331 I C 2.564 178.743 176.117 0.103 0.000 1.100 331 I CA 1.104 62.490 61.300 0.143 0.000 1.374 331 I CB -0.214 37.857 38.000 0.118 0.000 1.057 331 I HN 0.126 nan 8.210 nan 0.000 0.413 332 E N 1.621 121.844 120.200 0.038 0.000 2.058 332 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 332 E C 2.168 178.795 176.600 0.046 0.000 0.997 332 E CA 1.473 57.891 56.400 0.030 0.000 0.801 332 E CB 0.098 29.797 29.700 -0.002 0.000 0.746 332 E HN 0.340 nan 8.360 nan 0.000 0.450 333 K N 0.189 120.618 120.400 0.049 0.000 2.009 333 K HA -0.179 4.140 4.320 -0.000 0.000 0.210 333 K C 2.336 178.983 176.600 0.078 0.000 1.049 333 K CA 1.630 57.951 56.287 0.058 0.000 0.929 333 K CB -0.306 32.231 32.500 0.060 0.000 0.714 333 K HN 0.236 nan 8.250 nan 0.000 0.440 334 L N 1.046 122.335 121.223 0.109 0.000 2.042 334 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 334 L C 2.324 179.259 176.870 0.108 0.000 1.076 334 L CA 1.468 56.381 54.840 0.123 0.000 0.749 334 L CB -0.500 41.662 42.059 0.172 0.000 0.893 334 L HN 0.267 nan 8.230 nan 0.000 0.432 335 E N -0.319 119.946 120.200 0.108 0.000 2.077 335 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 335 E C 2.297 178.931 176.600 0.058 0.000 0.989 335 E CA 1.223 57.676 56.400 0.089 0.000 0.800 335 E CB -0.066 29.681 29.700 0.077 0.000 0.746 335 E HN 0.542 nan 8.360 nan 0.000 0.452 336 Q N 0.036 119.865 119.800 0.049 0.000 2.079 336 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 336 Q C 2.172 178.195 176.000 0.039 0.000 0.974 336 Q CA 0.768 56.592 55.803 0.035 0.000 0.840 336 Q CB 0.006 28.762 28.738 0.029 0.000 0.898 336 Q HN 0.150 nan 8.270 nan 0.000 0.430 337 L N 1.062 122.315 121.223 0.049 0.000 2.043 337 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 337 L C 2.108 179.008 176.870 0.049 0.000 1.075 337 L CA 1.830 56.700 54.840 0.050 0.000 0.752 337 L CB -0.628 41.467 42.059 0.060 0.000 0.891 337 L HN 0.240 nan 8.230 nan 0.000 0.432 338 E N -1.027 119.205 120.200 0.055 0.000 2.208 338 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 338 E C 2.028 178.653 176.600 0.041 0.000 0.988 338 E CA 0.638 57.070 56.400 0.052 0.000 0.828 338 E CB -0.015 29.721 29.700 0.059 0.000 0.763 338 E HN 0.462 nan 8.360 nan 0.000 0.478 339 A N 0.602 123.442 122.820 0.034 0.000 2.259 339 A HA 0.105 4.425 4.320 -0.000 0.000 0.212 339 A C 0.913 178.510 177.584 0.022 0.000 1.178 339 A CA 0.842 52.892 52.037 0.023 0.000 0.734 339 A CB -0.241 18.768 19.000 0.015 0.000 0.774 339 A HN 0.196 nan 8.150 nan 0.000 0.481 340 A N 0.715 123.551 122.820 0.027 0.000 2.258 340 A HA 0.634 4.953 4.320 -0.000 0.000 0.316 340 A C 0.277 177.879 177.584 0.029 0.000 1.279 340 A CA -0.844 51.208 52.037 0.025 0.000 0.876 340 A CB 0.354 19.369 19.000 0.026 0.000 1.170 340 A HN 0.541 nan 8.150 nan 0.000 0.520 341 R N 0.000 120.515 120.500 0.026 0.000 2.786 341 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 341 R CA 0.000 56.114 56.100 0.023 0.000 0.921 341 R CB 0.000 30.311 30.300 0.017 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535