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 2v3n_1_A DATA FIRST_RESID 1 DATA SEQUENCE NIcEITEVDS TLVERLGQRL LPWMDRLSQE QLNPSIYVGL RLSSLQAGAK DATA SEQUENCE EAHYLHSLKL SYQQSLLRPA SNKDDNDSEA KPSMGQLALY LLALRANcEF DATA SEQUENCE IGGRKGDRLV SQLKRFLEDE KRAIGHNHQG HPRTSYYQYS LGILALcVHQ DATA SEQUENCE KRVHDSVVGK LLYAVEHXXX XXXXXXSVDT MAMAGMAFSc LELSNLNPKQ DATA SEQUENCE RNRINLALKR VQEKILKAQT PEGYFGNVYS TPLALQLLMG SLRPSVELGT DATA SEQUENCE AcLKAKAALQ ASLQHKTFQN PLMISQLLPV LNQKSYVDLI SPDcQAPRAL DATA SEQUENCE LEPALETPPQ AKVPKFIDVL LKVSGISPSY RHSVSVPAGS SLEDILKNAQ DATA SEQUENCE EHGRFRFRTQ ASLSGPFLTS VLGRKAGERE FWQVLRDPDT PLQQGIADYR DATA SEQUENCE PKDGETIELR LVGW 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.514 175.510 0.007 0.000 1.280 1 N CA 0.000 53.052 53.050 0.004 0.000 0.885 1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 2 I N 1.799 122.375 120.570 0.011 0.000 2.676 2 I HA -0.005 4.168 4.170 0.004 0.000 0.259 2 I C 1.520 177.652 176.117 0.024 0.000 1.194 2 I CA 0.956 62.265 61.300 0.015 0.000 1.473 2 I CB 0.217 38.227 38.000 0.017 0.000 1.096 2 I HN 0.594 nan 8.210 nan 0.000 0.443 3 c N 1.146 119.763 118.600 0.027 0.000 2.673 3 c HA 0.180 4.752 4.570 0.004 0.000 0.274 3 c C 0.789 174.898 174.090 0.032 0.000 1.276 3 c CA -0.403 55.952 56.329 0.043 0.000 1.701 3 c CB -1.708 40.829 42.510 0.044 0.000 1.836 3 c HN 0.354 nan 8.230 nan 0.000 0.596 4 E N 0.982 121.192 120.200 0.016 0.000 2.266 4 E HA 0.277 4.629 4.350 0.004 0.000 0.277 4 E C -0.259 176.342 176.600 0.002 0.000 1.018 4 E CA -0.365 56.038 56.400 0.005 0.000 0.840 4 E CB 0.919 30.617 29.700 -0.002 0.000 1.082 4 E HN 0.230 nan 8.360 nan 0.000 0.395 5 I N 3.449 124.015 120.570 -0.006 0.000 2.471 5 I HA -0.079 4.094 4.170 0.004 0.000 0.294 5 I C 1.530 177.638 176.117 -0.015 0.000 1.123 5 I CA 0.710 62.003 61.300 -0.012 0.000 1.336 5 I CB 0.034 38.020 38.000 -0.023 0.000 1.430 5 I HN 0.666 nan 8.210 nan 0.000 0.533 6 T N 4.484 119.032 114.554 -0.012 0.000 2.976 6 T HA -0.030 4.323 4.350 0.004 0.000 0.257 6 T C 0.733 175.424 174.700 -0.015 0.000 1.051 6 T CA 0.836 62.929 62.100 -0.012 0.000 1.141 6 T CB 0.248 69.111 68.868 -0.008 0.000 0.881 6 T HN 0.494 nan 8.240 nan 0.000 0.461 7 E N 0.890 121.081 120.200 -0.016 0.000 2.176 7 E HA 0.545 4.897 4.350 0.004 0.000 0.267 7 E C -1.383 175.204 176.600 -0.022 0.000 0.893 7 E CA -0.649 55.740 56.400 -0.017 0.000 0.761 7 E CB 1.773 31.464 29.700 -0.015 0.000 1.133 7 E HN 0.291 nan 8.360 nan 0.000 0.409 8 V N 1.128 121.028 119.914 -0.024 0.000 2.932 8 V HA 0.444 4.566 4.120 0.004 0.000 0.307 8 V C -0.642 175.436 176.094 -0.026 0.000 1.147 8 V CA -1.310 60.973 62.300 -0.029 0.000 0.951 8 V CB 1.881 33.682 31.823 -0.037 0.000 1.031 8 V HN 0.614 nan 8.190 nan 0.000 0.426 9 D N 2.525 122.909 120.400 -0.027 0.000 2.371 9 D HA 0.200 4.842 4.640 0.004 0.000 0.256 9 D C 1.502 177.787 176.300 -0.024 0.000 1.193 9 D CA 0.952 54.938 54.000 -0.024 0.000 0.881 9 D CB 1.918 42.703 40.800 -0.025 0.000 1.143 9 D HN 0.882 nan 8.370 nan 0.000 0.473 10 S N 1.989 117.677 115.700 -0.021 0.000 2.399 10 S HA -0.225 4.248 4.470 0.004 0.000 0.231 10 S C 1.750 176.340 174.600 -0.018 0.000 1.022 10 S CA 1.707 59.895 58.200 -0.020 0.000 0.983 10 S CB -0.681 62.509 63.200 -0.017 0.000 0.803 10 S HN 0.601 nan 8.310 nan 0.000 0.480 11 T N 0.466 115.011 114.554 -0.015 0.000 2.951 11 T HA 0.203 4.555 4.350 0.004 0.000 0.268 11 T C 1.818 176.512 174.700 -0.011 0.000 1.073 11 T CA 0.796 62.890 62.100 -0.011 0.000 1.134 11 T CB -0.616 68.247 68.868 -0.008 0.000 0.884 11 T HN 0.393 nan 8.240 nan 0.000 0.479 12 L N 0.701 121.915 121.223 -0.016 0.000 2.005 12 L HA -0.018 4.324 4.340 0.004 0.000 0.207 12 L C 2.927 179.785 176.870 -0.020 0.000 1.072 12 L CA 0.862 55.692 54.840 -0.017 0.000 0.744 12 L CB -0.782 41.262 42.059 -0.025 0.000 0.895 12 L HN 0.132 nan 8.230 nan 0.000 0.433 13 V N -0.133 119.763 119.914 -0.029 0.000 2.332 13 V HA -0.294 3.828 4.120 0.004 0.000 0.248 13 V C 2.571 178.650 176.094 -0.024 0.000 1.055 13 V CA 1.873 64.151 62.300 -0.036 0.000 1.038 13 V CB -0.535 31.264 31.823 -0.040 0.000 0.651 13 V HN 0.488 nan 8.190 nan 0.000 0.450 14 E N -0.087 120.104 120.200 -0.016 0.000 2.150 14 E HA -0.186 4.167 4.350 0.004 0.000 0.193 14 E C 2.472 179.074 176.600 0.002 0.000 0.985 14 E CA 0.917 57.312 56.400 -0.008 0.000 0.814 14 E CB 0.013 29.709 29.700 -0.007 0.000 0.752 14 E HN 0.514 nan 8.360 nan 0.000 0.466 15 R N -0.042 120.461 120.500 0.006 0.000 2.073 15 R HA -0.036 4.307 4.340 0.004 0.000 0.229 15 R C 2.649 178.966 176.300 0.029 0.000 1.120 15 R CA 0.664 56.776 56.100 0.019 0.000 0.967 15 R CB -0.190 30.122 30.300 0.021 0.000 0.862 15 R HN 0.200 nan 8.270 nan 0.000 0.436 16 L N -0.636 120.598 121.223 0.019 0.000 1.994 16 L HA -0.128 4.214 4.340 0.004 0.000 0.208 16 L C 2.562 179.446 176.870 0.024 0.000 1.071 16 L CA 1.608 56.461 54.840 0.022 0.000 0.745 16 L CB -0.840 41.209 42.059 -0.017 0.000 0.892 16 L HN 0.362 nan 8.230 nan 0.000 0.431 17 G N -1.174 107.630 108.800 0.005 0.000 2.450 17 G HA2 -0.340 3.623 3.960 0.004 0.000 0.220 17 G HA3 -0.340 3.623 3.960 0.004 0.000 0.220 17 G C 1.486 176.402 174.900 0.026 0.000 1.130 17 G CA 0.660 45.763 45.100 0.004 0.000 0.760 17 G HN 0.274 nan 8.290 nan 0.000 0.557 18 Q N 0.341 120.159 119.800 0.030 0.000 2.181 18 Q HA -0.021 4.321 4.340 0.004 0.000 0.205 18 Q C 2.583 178.627 176.000 0.073 0.000 0.980 18 Q CA 1.337 57.165 55.803 0.042 0.000 0.862 18 Q CB -0.209 28.549 28.738 0.034 0.000 0.905 18 Q HN 0.502 nan 8.270 nan 0.000 0.429 19 R N -0.998 119.556 120.500 0.091 0.000 2.148 19 R HA 0.035 4.377 4.340 0.004 0.000 0.223 19 R C 2.042 178.482 176.300 0.233 0.000 1.088 19 R CA 0.954 57.142 56.100 0.148 0.000 0.985 19 R CB -0.061 30.321 30.300 0.138 0.000 0.880 19 R HN 0.284 nan 8.270 nan 0.000 0.451 20 L N -0.068 121.255 121.223 0.166 0.000 2.179 20 L HA -0.090 4.253 4.340 0.004 0.000 0.208 20 L C 2.083 179.086 176.870 0.220 0.000 1.096 20 L CA 0.243 55.200 54.840 0.195 0.000 0.779 20 L CB -0.374 41.717 42.059 0.054 0.000 0.922 20 L HN 0.169 nan 8.230 nan 0.000 0.443 21 L N 1.353 122.649 121.223 0.121 0.000 2.034 21 L HA -0.182 4.160 4.340 0.004 0.000 0.217 21 L C -0.396 176.513 176.870 0.066 0.000 1.077 21 L CA 2.395 57.277 54.840 0.070 0.000 0.769 21 L CB -1.557 40.525 42.059 0.039 0.000 0.890 21 L HN 0.117 nan 8.230 nan 0.000 0.435 22 P HA -0.160 nan 4.420 nan 0.000 0.220 22 P C 0.991 178.205 177.300 -0.144 0.000 1.148 22 P CA 1.463 64.509 63.100 -0.090 0.000 0.803 22 P CB -0.280 31.304 31.700 -0.194 0.000 0.782 23 W N -1.414 119.902 121.300 0.026 0.000 2.595 23 W HA 0.015 4.677 4.660 0.004 0.000 0.257 23 W C 1.946 178.523 176.519 0.098 0.000 1.267 23 W CA 0.508 57.890 57.345 0.062 0.000 1.300 23 W CB -0.884 28.608 29.460 0.053 0.000 1.120 23 W HN -0.114 nan 8.180 nan 0.000 0.618 24 M N -0.347 119.353 119.600 0.166 0.000 2.630 24 M HA -0.074 4.408 4.480 0.004 0.000 0.254 24 M C 0.346 176.777 176.300 0.218 0.000 1.092 24 M CA 1.282 56.656 55.300 0.122 0.000 1.087 24 M CB -0.749 31.858 32.600 0.011 0.000 1.453 24 M HN -0.038 nan 8.290 nan 0.000 0.509 25 D N 0.179 120.654 120.400 0.125 0.000 2.369 25 D HA 0.119 4.761 4.640 0.004 0.000 0.211 25 D C 0.232 176.572 176.300 0.068 0.000 1.077 25 D CA 0.174 54.213 54.000 0.065 0.000 0.842 25 D CB 0.424 41.218 40.800 -0.009 0.000 0.947 25 D HN 0.272 nan 8.370 nan 0.000 0.509 26 R N 1.043 121.631 120.500 0.147 0.000 2.471 26 R HA 0.364 4.707 4.340 0.004 0.000 0.292 26 R C 0.726 177.140 176.300 0.191 0.000 1.192 26 R CA -0.077 56.098 56.100 0.126 0.000 1.257 26 R CB 0.584 30.927 30.300 0.072 0.000 1.130 26 R HN -0.034 nan 8.270 nan 0.000 0.558 27 L N 0.673 121.956 121.223 0.101 0.000 2.728 27 L HA 0.156 4.498 4.340 0.004 0.000 0.238 27 L C 0.785 177.668 176.870 0.021 0.000 1.143 27 L CA -0.173 54.695 54.840 0.046 0.000 0.937 27 L CB 0.306 42.392 42.059 0.044 0.000 1.225 27 L HN 0.401 nan 8.230 nan 0.000 0.507 28 S N -1.011 114.713 115.700 0.040 0.000 2.584 28 S HA -0.019 4.454 4.470 0.004 0.000 0.270 28 S C 1.047 175.661 174.600 0.023 0.000 1.346 28 S CA -0.273 57.942 58.200 0.025 0.000 1.018 28 S CB 1.336 64.554 63.200 0.030 0.000 0.899 28 S HN 0.326 nan 8.310 nan 0.000 0.542 29 Q N 0.594 120.394 119.800 -0.000 0.000 2.173 29 Q HA -0.208 4.135 4.340 0.004 0.000 0.208 29 Q C 1.752 177.756 176.000 0.007 0.000 0.989 29 Q CA 2.063 57.855 55.803 -0.018 0.000 0.872 29 Q CB -0.134 28.575 28.738 -0.048 0.000 0.909 29 Q HN 0.905 nan 8.270 nan 0.000 0.420 30 E N -0.822 119.397 120.200 0.032 0.000 2.385 30 E HA -0.096 4.257 4.350 0.004 0.000 0.194 30 E C 1.737 178.405 176.600 0.114 0.000 1.013 30 E CA 0.283 56.716 56.400 0.056 0.000 0.866 30 E CB 0.297 30.029 29.700 0.052 0.000 0.832 30 E HN 0.424 nan 8.360 nan 0.000 0.500 31 Q N 0.035 119.924 119.800 0.148 0.000 2.302 31 Q HA 0.109 4.452 4.340 0.004 0.000 0.202 31 Q C 0.464 176.620 176.000 0.260 0.000 0.936 31 Q CA 0.092 56.052 55.803 0.262 0.000 0.886 31 Q CB 0.423 29.332 28.738 0.286 0.000 0.986 31 Q HN 0.191 nan 8.270 nan 0.000 0.487 32 L N 2.432 123.745 121.223 0.150 0.000 2.499 32 L HA 0.019 4.362 4.340 0.004 0.000 0.273 32 L C 0.076 177.046 176.870 0.166 0.000 1.195 32 L CA 0.080 54.969 54.840 0.081 0.000 0.882 32 L CB 0.194 42.236 42.059 -0.028 0.000 1.133 32 L HN 0.156 nan 8.230 nan 0.000 0.483 33 N N 5.470 124.323 118.700 0.254 0.000 2.640 33 N HA 0.222 4.965 4.740 0.004 0.000 0.262 33 N C -2.040 173.645 175.510 0.292 0.000 1.174 33 N CA -1.505 51.696 53.050 0.251 0.000 0.791 33 N CB 1.791 40.399 38.487 0.202 0.000 1.279 33 N HN 0.161 nan 8.380 nan 0.000 0.535 34 P HA -0.118 nan 4.420 nan 0.000 0.219 34 P C 1.299 178.698 177.300 0.164 0.000 1.146 34 P CA 0.871 64.053 63.100 0.137 0.000 0.808 34 P CB 0.482 32.175 31.700 -0.012 0.000 0.779 35 S N -0.762 115.010 115.700 0.119 0.000 2.399 35 S HA -0.088 4.385 4.470 0.004 0.000 0.231 35 S C 1.912 176.577 174.600 0.108 0.000 1.022 35 S CA 0.669 58.927 58.200 0.096 0.000 0.983 35 S CB -0.850 62.400 63.200 0.082 0.000 0.803 35 S HN 0.009 nan 8.310 nan 0.000 0.480 36 I N -0.117 120.519 120.570 0.110 0.000 2.252 36 I HA -0.133 4.039 4.170 0.004 0.000 0.245 36 I C 2.207 178.349 176.117 0.043 0.000 1.102 36 I CA 1.450 62.776 61.300 0.042 0.000 1.385 36 I CB -0.557 37.438 38.000 -0.008 0.000 1.064 36 I HN 0.375 nan 8.210 nan 0.000 0.414 37 Y N 1.564 121.871 120.300 0.011 0.000 2.128 37 Y HA -0.256 4.296 4.550 0.004 0.000 0.284 37 Y C 2.498 178.407 175.900 0.015 0.000 1.154 37 Y CA 1.767 59.876 58.100 0.014 0.000 1.149 37 Y CB -0.344 38.224 38.460 0.181 0.000 0.976 37 Y HN -0.152 nan 8.280 nan 0.000 0.505 38 V N 0.012 120.005 119.914 0.130 0.000 2.295 38 V HA -0.282 3.840 4.120 0.004 0.000 0.246 38 V C 2.628 178.728 176.094 0.010 0.000 1.049 38 V CA 1.910 64.238 62.300 0.046 0.000 1.024 38 V CB -1.601 30.258 31.823 0.059 0.000 0.648 38 V HN 0.643 nan 8.190 nan 0.000 0.447 39 G N -0.082 108.745 108.800 0.045 0.000 2.491 39 G HA2 -0.268 3.695 3.960 0.004 0.000 0.218 39 G HA3 -0.268 3.695 3.960 0.004 0.000 0.218 39 G C 1.600 176.469 174.900 -0.052 0.000 1.180 39 G CA 1.307 46.422 45.100 0.024 0.000 0.774 39 G HN 0.458 nan 8.290 nan 0.000 0.562 40 L N -0.211 120.947 121.223 -0.108 0.000 2.017 40 L HA -0.067 4.275 4.340 0.004 0.000 0.208 40 L C 3.209 179.971 176.870 -0.180 0.000 1.073 40 L CA 0.990 55.742 54.840 -0.148 0.000 0.745 40 L CB -0.314 41.633 42.059 -0.188 0.000 0.894 40 L HN 0.062 nan 8.230 nan 0.000 0.432 41 R N 0.166 120.503 120.500 -0.272 0.000 2.120 41 R HA -0.061 4.281 4.340 0.004 0.000 0.234 41 R C 2.035 178.258 176.300 -0.128 0.000 1.123 41 R CA 1.157 57.110 56.100 -0.246 0.000 0.975 41 R CB -0.747 29.354 30.300 -0.332 0.000 0.866 41 R HN 0.403 nan 8.270 nan 0.000 0.446 42 L N 1.345 122.516 121.223 -0.086 0.000 2.599 42 L HA 0.030 4.373 4.340 0.004 0.000 0.230 42 L C 1.162 178.000 176.870 -0.053 0.000 1.141 42 L CA -0.063 54.749 54.840 -0.047 0.000 0.877 42 L CB -0.163 41.895 42.059 -0.001 0.000 1.009 42 L HN 0.113 nan 8.230 nan 0.000 0.447 43 S N -1.385 114.275 115.700 -0.067 0.000 2.671 43 S HA 0.115 4.587 4.470 0.004 0.000 0.272 43 S C 1.133 175.699 174.600 -0.057 0.000 1.174 43 S CA -0.031 58.132 58.200 -0.062 0.000 1.004 43 S CB 1.370 64.531 63.200 -0.065 0.000 1.077 43 S HN 0.172 nan 8.310 nan 0.000 0.553 44 S N -0.518 115.152 115.700 -0.050 0.000 2.577 44 S HA 0.357 4.830 4.470 0.004 0.000 0.219 44 S C 0.096 174.672 174.600 -0.041 0.000 0.962 44 S CA -0.626 57.548 58.200 -0.043 0.000 0.921 44 S CB -0.934 62.244 63.200 -0.037 0.000 0.789 44 S HN 0.562 nan 8.310 nan 0.000 0.497 45 L N 1.056 122.251 121.223 -0.047 0.000 2.319 45 L HA 0.637 4.979 4.340 0.004 0.000 0.267 45 L C -0.415 176.423 176.870 -0.053 0.000 1.011 45 L CA -0.765 54.049 54.840 -0.043 0.000 0.818 45 L CB 2.020 44.056 42.059 -0.039 0.000 1.316 45 L HN 0.194 nan 8.230 nan 0.000 0.432 46 Q N 0.928 120.703 119.800 -0.042 0.000 2.397 46 Q HA 0.691 5.033 4.340 0.004 0.000 0.275 46 Q C -1.247 174.735 176.000 -0.030 0.000 1.090 46 Q CA -0.735 55.042 55.803 -0.045 0.000 0.809 46 Q CB 2.360 31.078 28.738 -0.033 0.000 1.362 46 Q HN 0.744 nan 8.270 nan 0.000 0.431 47 A N 2.887 125.688 122.820 -0.031 0.000 3.290 47 A HA 0.628 4.951 4.320 0.004 0.000 0.297 47 A C 0.595 178.184 177.584 0.008 0.000 1.285 47 A CA 0.332 52.360 52.037 -0.015 0.000 1.060 47 A CB -0.738 18.243 19.000 -0.032 0.000 1.114 47 A HN 1.190 nan 8.150 nan 0.000 0.601 48 G N -0.006 108.800 108.800 0.010 0.000 2.749 48 G HA2 0.129 4.091 3.960 0.004 0.000 0.242 48 G HA3 0.129 4.091 3.960 0.004 0.000 0.242 48 G C 0.812 175.735 174.900 0.038 0.000 1.364 48 G CA -0.254 44.860 45.100 0.024 0.000 0.888 48 G HN 1.821 nan 8.290 nan 0.000 0.566 49 A N -0.513 122.338 122.820 0.053 0.000 2.411 49 A HA 0.408 4.730 4.320 0.004 0.000 0.251 49 A C 1.871 179.528 177.584 0.121 0.000 1.317 49 A CA 1.399 53.484 52.037 0.081 0.000 0.904 49 A CB -0.265 18.778 19.000 0.071 0.000 0.993 49 A HN 0.726 nan 8.150 nan 0.000 0.504 50 K N 0.257 120.720 120.400 0.105 0.000 2.218 50 K HA -0.213 4.109 4.320 0.004 0.000 0.205 50 K C 1.608 178.340 176.600 0.221 0.000 1.046 50 K CA 1.813 58.182 56.287 0.136 0.000 0.933 50 K CB -0.051 32.500 32.500 0.084 0.000 0.728 50 K HN 0.710 nan 8.250 nan 0.000 0.454 51 E N -0.345 119.972 120.200 0.196 0.000 2.051 51 E HA -0.217 4.135 4.350 0.004 0.000 0.192 51 E C 2.006 178.864 176.600 0.429 0.000 0.991 51 E CA 1.170 57.752 56.400 0.303 0.000 0.799 51 E CB -0.121 29.684 29.700 0.174 0.000 0.748 51 E HN 0.379 nan 8.360 nan 0.000 0.449 52 A N 0.761 123.757 122.820 0.292 0.000 1.877 52 A HA -0.256 4.067 4.320 0.004 0.000 0.216 52 A C 1.879 179.592 177.584 0.216 0.000 1.186 52 A CA 1.972 54.146 52.037 0.228 0.000 0.620 52 A CB -0.930 18.149 19.000 0.132 0.000 0.822 52 A HN 0.320 nan 8.150 nan 0.000 0.443 53 H N -2.885 116.282 119.070 0.163 0.000 2.353 53 H HA -0.224 4.334 4.556 0.004 0.000 0.298 53 H C 1.883 177.332 175.328 0.200 0.000 1.103 53 H CA 2.325 58.472 56.048 0.165 0.000 1.293 53 H CB -0.212 29.633 29.762 0.137 0.000 1.372 53 H HN 0.614 nan 8.280 nan 0.000 0.501 54 Y N -0.018 120.441 120.300 0.265 0.000 2.097 54 Y HA -0.258 4.294 4.550 0.004 0.000 0.282 54 Y C 2.393 178.298 175.900 0.010 0.000 1.152 54 Y CA 1.631 59.835 58.100 0.172 0.000 1.136 54 Y CB -0.549 38.046 38.460 0.225 0.000 0.975 54 Y HN 0.280 nan 8.280 nan 0.000 0.498 55 L N -0.321 120.912 121.223 0.016 0.000 2.042 55 L HA -0.248 4.095 4.340 0.004 0.000 0.210 55 L C 2.342 179.146 176.870 -0.110 0.000 1.076 55 L CA 2.463 57.114 54.840 -0.315 0.000 0.749 55 L CB -1.129 40.645 42.059 -0.475 0.000 0.893 55 L HN 0.381 nan 8.230 nan 0.000 0.432 56 H N -1.127 117.885 119.070 -0.097 0.000 2.352 56 H HA -0.130 4.429 4.556 0.004 0.000 0.299 56 H C 2.314 177.583 175.328 -0.097 0.000 1.097 56 H CA 1.939 57.927 56.048 -0.100 0.000 1.311 56 H CB -0.115 29.555 29.762 -0.155 0.000 1.377 56 H HN 0.411 nan 8.280 nan 0.000 0.504 57 S N -0.179 115.480 115.700 -0.068 0.000 2.356 57 S HA -0.136 4.337 4.470 0.004 0.000 0.223 57 S C 2.339 176.829 174.600 -0.183 0.000 1.032 57 S CA 1.226 59.358 58.200 -0.115 0.000 1.005 57 S CB -0.347 62.812 63.200 -0.069 0.000 0.867 57 S HN 0.345 nan 8.310 nan 0.000 0.449 58 L N 1.089 122.171 121.223 -0.234 0.000 2.013 58 L HA -0.221 4.121 4.340 0.004 0.000 0.212 58 L C 2.503 179.239 176.870 -0.223 0.000 1.073 58 L CA 1.469 56.170 54.840 -0.231 0.000 0.753 58 L CB -0.480 41.427 42.059 -0.253 0.000 0.890 58 L HN 0.281 nan 8.230 nan 0.000 0.432 59 K N -0.473 119.833 120.400 -0.157 0.000 2.002 59 K HA -0.200 4.122 4.320 0.004 0.000 0.209 59 K C 2.022 178.501 176.600 -0.201 0.000 1.048 59 K CA 1.185 57.392 56.287 -0.134 0.000 0.930 59 K CB -0.265 32.177 32.500 -0.097 0.000 0.714 59 K HN 0.044 nan 8.250 nan 0.000 0.438 60 L N 0.904 121.972 121.223 -0.259 0.000 2.046 60 L HA -0.183 4.160 4.340 0.004 0.000 0.208 60 L C 2.544 179.328 176.870 -0.143 0.000 1.077 60 L CA 1.604 56.319 54.840 -0.208 0.000 0.747 60 L CB -0.926 40.997 42.059 -0.227 0.000 0.896 60 L HN 0.148 nan 8.230 nan 0.000 0.432 61 S N -1.905 113.721 115.700 -0.124 0.000 2.345 61 S HA -0.183 4.289 4.470 0.004 0.000 0.219 61 S C 2.116 176.644 174.600 -0.120 0.000 1.031 61 S CA 0.803 58.947 58.200 -0.093 0.000 0.984 61 S CB -0.334 62.836 63.200 -0.049 0.000 0.874 61 S HN 0.393 nan 8.310 nan 0.000 0.451 62 Y N 1.979 122.058 120.300 -0.368 0.000 2.293 62 Y HA -0.002 4.551 4.550 0.004 0.000 0.291 62 Y C 2.656 178.345 175.900 -0.351 0.000 1.137 62 Y CA 1.270 59.097 58.100 -0.456 0.000 1.202 62 Y CB -0.474 37.443 38.460 -0.906 0.000 0.990 62 Y HN 0.417 nan 8.280 nan 0.000 0.537 63 Q N -0.297 119.410 119.800 -0.155 0.000 2.020 63 Q HA -0.231 4.111 4.340 0.004 0.000 0.198 63 Q C 2.346 178.285 176.000 -0.103 0.000 0.974 63 Q CA 1.610 57.346 55.803 -0.111 0.000 0.829 63 Q CB -0.284 28.404 28.738 -0.083 0.000 0.894 63 Q HN 0.632 nan 8.270 nan 0.000 0.433 64 Q N -0.161 119.576 119.800 -0.105 0.000 2.226 64 Q HA -0.094 4.248 4.340 0.004 0.000 0.204 64 Q C 1.704 177.643 176.000 -0.101 0.000 0.975 64 Q CA 1.705 57.454 55.803 -0.090 0.000 0.866 64 Q CB -0.034 28.655 28.738 -0.080 0.000 0.915 64 Q HN 0.054 nan 8.270 nan 0.000 0.440 65 S N 0.625 116.242 115.700 -0.139 0.000 2.388 65 S HA 0.119 4.591 4.470 0.004 0.000 0.223 65 S C 1.689 176.201 174.600 -0.146 0.000 1.034 65 S CA 0.702 58.807 58.200 -0.157 0.000 0.963 65 S CB 0.045 63.105 63.200 -0.233 0.000 0.827 65 S HN 0.354 nan 8.310 nan 0.000 0.481 66 L N 0.636 121.767 121.223 -0.153 0.000 2.529 66 L HA 0.276 4.619 4.340 0.004 0.000 0.223 66 L C 0.935 177.757 176.870 -0.080 0.000 1.113 66 L CA 0.505 55.271 54.840 -0.124 0.000 0.861 66 L CB -0.082 41.898 42.059 -0.133 0.000 1.012 66 L HN 0.222 nan 8.230 nan 0.000 0.461 67 L N -0.892 120.288 121.223 -0.072 0.000 2.857 67 L HA 0.227 4.569 4.340 0.004 0.000 0.249 67 L C 0.695 177.539 176.870 -0.044 0.000 1.172 67 L CA -0.298 54.512 54.840 -0.050 0.000 0.980 67 L CB 0.010 42.044 42.059 -0.042 0.000 1.299 67 L HN 0.083 nan 8.230 nan 0.000 0.535 68 R N 2.056 122.525 120.500 -0.051 0.000 2.619 68 R HA 0.048 4.390 4.340 0.004 0.000 0.268 68 R C -1.718 174.562 176.300 -0.033 0.000 0.990 68 R CA -1.164 54.910 56.100 -0.044 0.000 1.092 68 R CB -0.241 30.030 30.300 -0.049 0.000 0.935 68 R HN -0.044 nan 8.270 nan 0.000 0.415 69 P HA -0.177 nan 4.420 nan 0.000 0.271 69 P C 0.202 177.490 177.300 -0.020 0.000 1.212 69 P CA 0.310 63.398 63.100 -0.022 0.000 0.788 69 P CB 0.377 32.065 31.700 -0.019 0.000 0.865 70 A N 1.748 124.558 122.820 -0.016 0.000 1.915 70 A HA -0.157 4.165 4.320 0.004 0.000 0.220 70 A C 1.050 178.625 177.584 -0.014 0.000 1.198 70 A CA 2.260 54.289 52.037 -0.014 0.000 0.647 70 A CB -1.098 17.896 19.000 -0.011 0.000 0.825 70 A HN 0.748 nan 8.150 nan 0.000 0.456 71 S N -0.786 114.906 115.700 -0.014 0.000 2.571 71 S HA 0.552 5.025 4.470 0.004 0.000 0.284 71 S C -0.957 173.633 174.600 -0.015 0.000 1.128 71 S CA -1.106 57.086 58.200 -0.014 0.000 0.970 71 S CB 1.292 64.485 63.200 -0.011 0.000 1.039 71 S HN 0.266 nan 8.310 nan 0.000 0.485 72 N N 2.054 120.744 118.700 -0.018 0.000 2.518 72 N HA 0.113 4.856 4.740 0.004 0.000 0.266 72 N C -0.164 175.337 175.510 -0.016 0.000 1.196 72 N CA -0.128 52.911 53.050 -0.019 0.000 0.947 72 N CB 0.621 39.095 38.487 -0.022 0.000 1.098 72 N HN 0.722 nan 8.380 nan 0.000 0.450 73 K N 1.853 122.244 120.400 -0.016 0.000 2.163 73 K HA -0.112 4.210 4.320 0.004 0.000 0.267 73 K C -0.656 175.936 176.600 -0.013 0.000 1.098 73 K CA 0.165 56.444 56.287 -0.013 0.000 1.062 73 K CB -0.353 32.139 32.500 -0.013 0.000 1.033 73 K HN 0.484 nan 8.250 nan 0.000 0.396 74 D N 2.821 123.214 120.400 -0.012 0.000 2.737 74 D HA -0.190 4.453 4.640 0.004 0.000 0.238 74 D C -0.395 175.897 176.300 -0.012 0.000 1.157 74 D CA 1.765 55.758 54.000 -0.011 0.000 0.694 74 D CB -0.668 40.126 40.800 -0.010 0.000 1.021 74 D HN 0.887 nan 8.370 nan 0.000 0.420 75 D N -1.714 118.678 120.400 -0.014 0.000 2.017 75 D HA 0.063 4.705 4.640 0.004 0.000 0.336 75 D C 0.675 176.967 176.300 -0.014 0.000 1.104 75 D CA 0.318 54.309 54.000 -0.015 0.000 0.965 75 D CB -0.435 40.355 40.800 -0.017 0.000 1.864 75 D HN 0.084 nan 8.370 nan 0.000 0.538 76 N N 0.452 119.143 118.700 -0.015 0.000 2.708 76 N HA -0.185 4.557 4.740 0.004 0.000 0.251 76 N C -0.272 175.228 175.510 -0.016 0.000 1.123 76 N CA 1.678 54.720 53.050 -0.014 0.000 0.739 76 N CB -0.825 37.656 38.487 -0.011 0.000 1.113 76 N HN 0.668 nan 8.380 nan 0.000 0.561 77 D N -2.470 117.919 120.400 -0.020 0.000 2.348 77 D HA -0.001 4.641 4.640 0.004 0.000 0.115 77 D C -0.613 175.671 176.300 -0.028 0.000 1.491 77 D CA 0.345 54.332 54.000 -0.022 0.000 1.321 77 D CB -0.297 40.492 40.800 -0.018 0.000 2.433 77 D HN -0.005 nan 8.370 nan 0.000 0.244 78 S N 1.392 117.077 115.700 -0.026 0.000 4.641 78 S HA -0.178 4.294 4.470 0.004 0.000 0.556 78 S C -0.345 174.233 174.600 -0.036 0.000 0.923 78 S CA 1.760 59.943 58.200 -0.028 0.000 1.147 78 S CB -0.797 62.388 63.200 -0.026 0.000 1.458 78 S HN 0.405 nan 8.310 nan 0.000 0.428 79 E N 1.058 121.236 120.200 -0.037 0.000 4.167 79 E HA -0.112 4.240 4.350 0.004 0.000 0.171 79 E C -0.081 176.485 176.600 -0.056 0.000 1.429 79 E CA 0.894 57.267 56.400 -0.045 0.000 0.966 79 E CB -1.373 28.298 29.700 -0.049 0.000 1.061 79 E HN 1.050 nan 8.360 nan 0.000 0.379 80 A N 4.520 127.310 122.820 -0.050 0.000 2.548 80 A HA 0.273 4.595 4.320 0.004 0.000 0.247 80 A C 0.769 178.300 177.584 -0.088 0.000 1.067 80 A CA 0.957 52.959 52.037 -0.057 0.000 0.757 80 A CB 0.146 19.122 19.000 -0.039 0.000 0.996 80 A HN 0.405 nan 8.150 nan 0.000 0.504 81 K N 2.757 123.090 120.400 -0.112 0.000 2.148 81 K HA 0.633 4.955 4.320 0.004 0.000 0.239 81 K C -2.748 173.723 176.600 -0.217 0.000 1.018 81 K CA -1.773 54.409 56.287 -0.175 0.000 0.923 81 K CB -0.278 32.121 32.500 -0.169 0.000 1.117 81 K HN 0.339 nan 8.250 nan 0.000 0.477 82 P HA -0.044 nan 4.420 nan 0.000 0.267 82 P C -0.493 176.656 177.300 -0.251 0.000 1.200 82 P CA -0.218 62.649 63.100 -0.388 0.000 0.772 82 P CB 0.717 31.899 31.700 -0.864 0.000 0.855 83 S N 1.965 117.557 115.700 -0.180 0.000 2.655 83 S HA 0.209 4.682 4.470 0.004 0.000 0.265 83 S C 1.254 175.726 174.600 -0.214 0.000 1.240 83 S CA -0.558 57.542 58.200 -0.166 0.000 0.986 83 S CB 0.316 63.437 63.200 -0.132 0.000 0.985 83 S HN 0.205 nan 8.310 nan 0.000 0.562 84 M N 0.971 120.360 119.600 -0.351 0.000 2.254 84 M HA 0.052 4.535 4.480 0.004 0.000 0.265 84 M C 2.331 178.321 176.300 -0.517 0.000 1.066 84 M CA 1.599 56.579 55.300 -0.532 0.000 1.123 84 M CB -2.189 29.797 32.600 -1.024 0.000 1.388 84 M HN 0.967 nan 8.290 nan 0.000 0.425 85 G N -0.067 108.452 108.800 -0.469 0.000 2.422 85 G HA2 -0.229 3.733 3.960 0.004 0.000 0.218 85 G HA3 -0.229 3.733 3.960 0.004 0.000 0.218 85 G C 1.525 176.384 174.900 -0.068 0.000 1.146 85 G CA 0.466 45.438 45.100 -0.214 0.000 0.769 85 G HN 0.506 nan 8.290 nan 0.000 0.547 86 Q N -0.718 119.063 119.800 -0.030 0.000 2.119 86 Q HA 0.015 4.358 4.340 0.004 0.000 0.201 86 Q C 2.445 178.595 176.000 0.250 0.000 0.972 86 Q CA 0.806 56.677 55.803 0.113 0.000 0.847 86 Q CB -0.241 28.569 28.738 0.120 0.000 0.903 86 Q HN 0.410 nan 8.270 nan 0.000 0.433 87 L N 0.964 122.296 121.223 0.181 0.000 2.012 87 L HA -0.161 4.181 4.340 0.004 0.000 0.210 87 L C 2.169 179.111 176.870 0.120 0.000 1.073 87 L CA 2.207 57.183 54.840 0.226 0.000 0.748 87 L CB -0.983 41.118 42.059 0.070 0.000 0.891 87 L HN 0.140 nan 8.230 nan 0.000 0.431 88 A N -0.626 122.196 122.820 0.005 0.000 1.908 88 A HA -0.212 4.111 4.320 0.004 0.000 0.218 88 A C 2.312 179.873 177.584 -0.038 0.000 1.181 88 A CA 2.199 54.220 52.037 -0.026 0.000 0.627 88 A CB -0.930 18.040 19.000 -0.050 0.000 0.818 88 A HN 0.530 nan 8.150 nan 0.000 0.445 89 L N -2.258 118.954 121.223 -0.018 0.000 2.109 89 L HA -0.142 4.200 4.340 0.004 0.000 0.207 89 L C 2.545 179.375 176.870 -0.067 0.000 1.086 89 L CA 1.429 56.234 54.840 -0.059 0.000 0.760 89 L CB -0.548 41.499 42.059 -0.020 0.000 0.910 89 L HN 0.612 nan 8.230 nan 0.000 0.437 90 Y N 0.512 120.695 120.300 -0.195 0.000 2.165 90 Y HA -0.295 4.257 4.550 0.004 0.000 0.286 90 Y C 2.233 178.021 175.900 -0.187 0.000 1.155 90 Y CA 1.500 59.393 58.100 -0.346 0.000 1.164 90 Y CB -0.254 37.823 38.460 -0.638 0.000 0.978 90 Y HN -0.022 nan 8.280 nan 0.000 0.513 91 L N 0.108 121.149 121.223 -0.304 0.000 2.042 91 L HA -0.267 4.075 4.340 0.004 0.000 0.210 91 L C 2.515 179.357 176.870 -0.047 0.000 1.076 91 L CA 1.654 56.328 54.840 -0.277 0.000 0.749 91 L CB -1.074 40.880 42.059 -0.175 0.000 0.893 91 L HN 0.333 nan 8.230 nan 0.000 0.432 92 L N -1.321 119.845 121.223 -0.096 0.000 2.042 92 L HA -0.275 4.067 4.340 0.004 0.000 0.210 92 L C 2.672 179.479 176.870 -0.104 0.000 1.076 92 L CA 1.325 56.092 54.840 -0.123 0.000 0.749 92 L CB -0.997 40.915 42.059 -0.244 0.000 0.893 92 L HN 0.331 nan 8.230 nan 0.000 0.432 93 A N 0.450 123.197 122.820 -0.122 0.000 1.883 93 A HA -0.205 4.117 4.320 0.004 0.000 0.217 93 A C 2.262 179.806 177.584 -0.067 0.000 1.186 93 A CA 1.603 53.626 52.037 -0.023 0.000 0.624 93 A CB -0.756 18.178 19.000 -0.109 0.000 0.822 93 A HN 0.369 nan 8.150 nan 0.000 0.444 94 L N -1.148 119.924 121.223 -0.251 0.000 2.012 94 L HA -0.222 4.120 4.340 0.004 0.000 0.210 94 L C 2.838 179.643 176.870 -0.109 0.000 1.073 94 L CA 1.335 56.068 54.840 -0.178 0.000 0.748 94 L CB -0.582 41.364 42.059 -0.189 0.000 0.891 94 L HN 0.280 nan 8.230 nan 0.000 0.431 95 R N 0.280 120.680 120.500 -0.166 0.000 2.120 95 R HA -0.086 4.257 4.340 0.004 0.000 0.234 95 R C 2.191 178.385 176.300 -0.176 0.000 1.123 95 R CA 1.346 57.256 56.100 -0.317 0.000 0.975 95 R CB -0.968 29.081 30.300 -0.418 0.000 0.866 95 R HN 0.369 nan 8.270 nan 0.000 0.446 96 A N 0.770 123.552 122.820 -0.063 0.000 2.172 96 A HA -0.115 4.208 4.320 0.004 0.000 0.216 96 A C 1.582 179.179 177.584 0.022 0.000 1.154 96 A CA 1.193 53.221 52.037 -0.015 0.000 0.701 96 A CB -0.347 18.671 19.000 0.031 0.000 0.789 96 A HN 0.265 nan 8.150 nan 0.000 0.465 97 N N -1.476 117.259 118.700 0.058 0.000 2.238 97 N HA 0.112 4.855 4.740 0.004 0.000 0.222 97 N C -0.104 175.394 175.510 -0.021 0.000 1.133 97 N CA 0.379 53.470 53.050 0.068 0.000 0.854 97 N CB -0.627 37.947 38.487 0.146 0.000 1.041 97 N HN 0.273 nan 8.380 nan 0.000 0.510 98 c N 0.899 119.441 118.600 -0.097 0.000 4.365 98 c HA -0.170 4.403 4.570 0.004 0.000 0.299 98 c C -0.226 173.760 174.090 -0.173 0.000 1.409 98 c CA 0.348 56.583 56.329 -0.158 0.000 2.007 98 c CB -2.552 39.907 42.510 -0.085 0.000 1.264 98 c HN 0.474 nan 8.230 nan 0.000 0.777 99 E N -1.064 119.021 120.200 -0.191 0.000 2.183 99 E HA 0.627 4.980 4.350 0.004 0.000 0.271 99 E C -0.386 176.086 176.600 -0.213 0.000 0.919 99 E CA -0.569 55.762 56.400 -0.114 0.000 0.781 99 E CB 1.033 30.720 29.700 -0.022 0.000 1.140 99 E HN 0.317 nan 8.360 nan 0.000 0.402 100 F N 1.882 121.869 119.950 0.061 0.000 2.394 100 F HA 0.292 4.821 4.527 0.004 0.000 0.340 100 F C 0.815 176.717 175.800 0.169 0.000 1.105 100 F CA -0.677 57.425 58.000 0.170 0.000 1.124 100 F CB 0.617 39.680 39.000 0.106 0.000 1.145 100 F HN 0.356 nan 8.300 nan 0.000 0.505 101 I N 2.384 123.179 120.570 0.375 0.000 2.815 101 I HA 0.369 4.541 4.170 0.004 0.000 0.291 101 I C 0.484 176.665 176.117 0.106 0.000 1.209 101 I CA 0.884 62.220 61.300 0.059 0.000 1.431 101 I CB -0.060 37.793 38.000 -0.244 0.000 1.351 101 I HN 0.707 nan 8.210 nan 0.000 0.585 102 G N 3.518 112.358 108.800 0.067 0.000 2.550 102 G HA2 0.590 4.552 3.960 0.004 0.000 0.293 102 G HA3 0.590 4.552 3.960 0.004 0.000 0.293 102 G C -0.637 174.288 174.900 0.041 0.000 1.402 102 G CA -0.133 45.002 45.100 0.059 0.000 0.784 102 G HN 1.227 nan 8.290 nan 0.000 0.482 103 G N -0.907 107.912 108.800 0.032 0.000 2.760 103 G HA2 -0.126 3.837 3.960 0.004 0.000 0.246 103 G HA3 -0.126 3.837 3.960 0.004 0.000 0.246 103 G C 0.808 175.719 174.900 0.018 0.000 1.359 103 G CA 0.408 45.523 45.100 0.024 0.000 0.861 103 G HN 0.862 nan 8.290 nan 0.000 0.541 104 R N 0.088 120.596 120.500 0.014 0.000 2.090 104 R HA -0.015 4.327 4.340 0.004 0.000 0.228 104 R C 2.630 178.935 176.300 0.008 0.000 1.110 104 R CA 1.604 57.709 56.100 0.009 0.000 0.973 104 R CB -0.225 30.079 30.300 0.006 0.000 0.869 104 R HN 0.610 nan 8.270 nan 0.000 0.440 105 K N 0.177 120.583 120.400 0.010 0.000 2.057 105 K HA -0.075 4.248 4.320 0.004 0.000 0.207 105 K C 2.233 178.844 176.600 0.018 0.000 1.049 105 K CA 1.347 57.640 56.287 0.010 0.000 0.931 105 K CB -0.316 32.190 32.500 0.011 0.000 0.714 105 K HN 0.257 nan 8.250 nan 0.000 0.440 106 G N 2.003 110.816 108.800 0.023 0.000 2.459 106 G HA2 -0.298 3.665 3.960 0.004 0.000 0.217 106 G HA3 -0.298 3.665 3.960 0.004 0.000 0.217 106 G C 0.999 175.903 174.900 0.006 0.000 1.183 106 G CA 1.290 46.401 45.100 0.019 0.000 0.776 106 G HN 0.182 nan 8.290 nan 0.000 0.552 107 D N 0.270 120.675 120.400 0.008 0.000 2.116 107 D HA -0.079 4.563 4.640 0.004 0.000 0.193 107 D C 2.697 178.999 176.300 0.003 0.000 0.998 107 D CA 0.722 54.725 54.000 0.005 0.000 0.836 107 D CB -0.221 40.583 40.800 0.007 0.000 0.951 107 D HN 0.255 nan 8.370 nan 0.000 0.449 108 R N -0.153 120.349 120.500 0.003 0.000 2.096 108 R HA -0.054 4.288 4.340 0.004 0.000 0.235 108 R C 2.479 178.779 176.300 0.000 0.000 1.127 108 R CA 0.674 56.774 56.100 -0.000 0.000 0.968 108 R CB -0.317 29.982 30.300 -0.003 0.000 0.861 108 R HN 0.267 nan 8.270 nan 0.000 0.440 109 L N -0.083 121.144 121.223 0.006 0.000 2.072 109 L HA -0.125 4.217 4.340 0.004 0.000 0.205 109 L C 2.413 179.286 176.870 0.005 0.000 1.079 109 L CA 0.755 55.604 54.840 0.014 0.000 0.752 109 L CB -0.443 41.644 42.059 0.048 0.000 0.906 109 L HN -0.011 nan 8.230 nan 0.000 0.436 110 V N -0.702 119.208 119.914 -0.007 0.000 2.287 110 V HA -0.317 3.805 4.120 0.004 0.000 0.248 110 V C 2.650 178.741 176.094 -0.004 0.000 1.053 110 V CA 2.099 64.391 62.300 -0.014 0.000 1.027 110 V CB -0.479 31.334 31.823 -0.016 0.000 0.646 110 V HN 0.372 nan 8.190 nan 0.000 0.447 111 S N -0.934 114.764 115.700 -0.003 0.000 2.359 111 S HA -0.299 4.173 4.470 0.004 0.000 0.224 111 S C 2.011 176.612 174.600 0.003 0.000 1.035 111 S CA 1.783 59.981 58.200 -0.004 0.000 1.018 111 S CB -0.331 62.867 63.200 -0.003 0.000 0.876 111 S HN 0.662 nan 8.310 nan 0.000 0.448 112 Q N -0.138 119.666 119.800 0.007 0.000 2.124 112 Q HA -0.109 4.233 4.340 0.004 0.000 0.202 112 Q C 2.183 178.209 176.000 0.044 0.000 0.977 112 Q CA 1.037 56.849 55.803 0.016 0.000 0.850 112 Q CB -0.263 28.474 28.738 -0.002 0.000 0.901 112 Q HN 0.328 nan 8.270 nan 0.000 0.429 113 L N 1.147 122.391 121.223 0.034 0.000 2.056 113 L HA -0.160 4.183 4.340 0.004 0.000 0.207 113 L C 1.862 178.793 176.870 0.102 0.000 1.078 113 L CA 1.840 56.721 54.840 0.068 0.000 0.749 113 L CB -0.279 41.797 42.059 0.027 0.000 0.901 113 L HN 0.002 nan 8.230 nan 0.000 0.433 114 K N -1.102 119.312 120.400 0.024 0.000 2.097 114 K HA -0.134 4.188 4.320 0.004 0.000 0.205 114 K C 2.192 178.764 176.600 -0.046 0.000 1.050 114 K CA 1.227 57.493 56.287 -0.036 0.000 0.938 114 K CB -0.129 32.327 32.500 -0.074 0.000 0.718 114 K HN 0.259 nan 8.250 nan 0.000 0.442 115 R N -0.025 120.472 120.500 -0.005 0.000 2.091 115 R HA -0.163 4.179 4.340 0.004 0.000 0.238 115 R C 2.227 178.549 176.300 0.036 0.000 1.136 115 R CA 1.675 57.776 56.100 0.001 0.000 0.959 115 R CB -0.437 29.876 30.300 0.021 0.000 0.856 115 R HN 0.195 nan 8.270 nan 0.000 0.437 116 F N 1.683 121.600 119.950 -0.055 0.000 2.065 116 F HA -0.234 4.295 4.527 0.004 0.000 0.298 116 F C 1.859 177.628 175.800 -0.052 0.000 1.112 116 F CA 1.604 59.577 58.000 -0.044 0.000 1.212 116 F CB -0.485 38.489 39.000 -0.043 0.000 0.975 116 F HN -0.096 nan 8.300 nan 0.000 0.476 117 L N 0.066 121.119 121.223 -0.285 0.000 2.042 117 L HA -0.214 4.128 4.340 0.004 0.000 0.210 117 L C 2.525 179.243 176.870 -0.253 0.000 1.076 117 L CA 1.800 56.364 54.840 -0.460 0.000 0.749 117 L CB -0.938 40.904 42.059 -0.363 0.000 0.893 117 L HN 0.214 nan 8.230 nan 0.000 0.432 118 E N 0.732 120.833 120.200 -0.165 0.000 2.058 118 E HA -0.250 4.102 4.350 0.004 0.000 0.194 118 E C 1.688 178.234 176.600 -0.089 0.000 0.997 118 E CA 1.885 58.221 56.400 -0.106 0.000 0.801 118 E CB -0.144 29.493 29.700 -0.106 0.000 0.746 118 E HN 0.375 nan 8.360 nan 0.000 0.450 119 D N 0.160 120.494 120.400 -0.110 0.000 2.144 119 D HA -0.128 4.515 4.640 0.004 0.000 0.200 119 D C 1.798 178.022 176.300 -0.127 0.000 0.978 119 D CA 1.018 54.962 54.000 -0.095 0.000 0.833 119 D CB -0.187 40.578 40.800 -0.058 0.000 0.961 119 D HN 0.259 nan 8.370 nan 0.000 0.470 120 E N 0.850 120.923 120.200 -0.212 0.000 2.077 120 E HA -0.177 4.175 4.350 0.004 0.000 0.193 120 E C 1.946 178.508 176.600 -0.063 0.000 0.989 120 E CA 0.605 56.912 56.400 -0.155 0.000 0.800 120 E CB -0.245 29.353 29.700 -0.171 0.000 0.746 120 E HN 0.365 nan 8.360 nan 0.000 0.452 121 K N 1.269 121.698 120.400 0.049 0.000 2.059 121 K HA -0.212 4.110 4.320 0.004 0.000 0.212 121 K C 2.159 178.690 176.600 -0.116 0.000 1.050 121 K CA 1.719 58.009 56.287 0.006 0.000 0.927 121 K CB -0.044 32.493 32.500 0.060 0.000 0.714 121 K HN -0.021 nan 8.250 nan 0.000 0.447 122 R N -0.088 120.352 120.500 -0.099 0.000 2.096 122 R HA -0.073 4.270 4.340 0.004 0.000 0.235 122 R C 2.479 178.693 176.300 -0.143 0.000 1.127 122 R CA 1.187 57.219 56.100 -0.113 0.000 0.968 122 R CB -0.390 29.867 30.300 -0.071 0.000 0.861 122 R HN 0.287 nan 8.270 nan 0.000 0.440 123 A N 1.305 124.047 122.820 -0.130 0.000 1.898 123 A HA -0.122 4.200 4.320 0.004 0.000 0.216 123 A C 2.152 179.631 177.584 -0.176 0.000 1.181 123 A CA 1.152 53.115 52.037 -0.122 0.000 0.620 123 A CB -0.432 18.510 19.000 -0.097 0.000 0.819 123 A HN 0.160 nan 8.150 nan 0.000 0.442 124 I N -0.946 119.485 120.570 -0.232 0.000 2.113 124 I HA 0.075 4.248 4.170 0.004 0.000 0.238 124 I C 1.410 177.236 176.117 -0.485 0.000 1.070 124 I CA 1.316 62.444 61.300 -0.287 0.000 1.332 124 I CB -0.656 37.182 38.000 -0.269 0.000 1.044 124 I HN 0.555 nan 8.210 nan 0.000 0.402 125 G N -0.645 107.798 108.800 -0.595 0.000 2.650 125 G HA2 -0.134 3.828 3.960 0.004 0.000 0.686 125 G HA3 -0.134 3.828 3.960 0.004 0.000 0.686 125 G C 0.285 174.569 174.900 -1.027 0.000 1.205 125 G CA -0.190 44.333 45.100 -0.962 0.000 0.781 125 G HN 0.725 nan 8.290 nan 0.000 0.648 126 H N -0.452 118.476 119.070 -0.237 0.000 1.454 126 H HA -0.370 4.188 4.556 0.004 0.000 0.090 126 H C 1.276 176.437 175.328 -0.278 0.000 1.236 126 H CA 2.778 58.702 56.048 -0.205 0.000 1.900 126 H CB -0.839 28.840 29.762 -0.138 0.000 2.256 126 H HN 1.413 nan 8.280 nan 0.000 0.961 127 N N 0.586 119.347 118.700 0.103 0.000 2.622 127 N HA 0.125 4.867 4.740 0.004 0.000 0.304 127 N C -1.080 174.482 175.510 0.088 0.000 1.844 127 N CA 0.205 53.251 53.050 -0.006 0.000 0.886 127 N CB 0.572 39.078 38.487 0.031 0.000 1.366 127 N HN 0.778 nan 8.380 nan 0.000 0.491 128 H N -0.711 118.245 119.070 -0.190 0.000 3.080 128 H HA -0.117 4.441 4.556 0.004 0.000 0.254 128 H C -0.402 174.896 175.328 -0.051 0.000 1.179 128 H CA 0.826 56.775 56.048 -0.166 0.000 1.144 128 H CB -1.504 28.181 29.762 -0.128 0.000 1.261 128 H HN 0.476 nan 8.280 nan 0.000 0.333 129 Q N 1.008 120.919 119.800 0.184 0.000 3.026 129 Q HA 0.525 4.867 4.340 0.004 0.000 0.258 129 Q C 0.856 176.896 176.000 0.067 0.000 1.388 129 Q CA 0.842 56.738 55.803 0.154 0.000 1.000 129 Q CB 0.519 29.367 28.738 0.183 0.000 1.634 129 Q HN 0.611 nan 8.270 nan 0.000 0.571 130 G N 0.797 109.533 108.800 -0.107 0.000 2.384 130 G HA2 0.226 4.189 3.960 0.004 0.000 0.300 130 G HA3 0.226 4.189 3.960 0.004 0.000 0.300 130 G C -1.431 173.321 174.900 -0.248 0.000 1.582 130 G CA -0.822 44.192 45.100 -0.144 0.000 0.875 130 G HN 0.356 nan 8.290 nan 0.000 0.628 131 H N 0.269 119.289 119.070 -0.082 0.000 2.567 131 H HA 0.522 5.080 4.556 0.003 0.000 0.345 131 H C -2.164 173.053 175.328 -0.185 0.000 1.169 131 H CA -1.232 54.748 56.048 -0.115 0.000 1.227 131 H CB 2.191 31.864 29.762 -0.148 0.000 1.607 131 H HN 0.229 nan 8.280 nan 0.000 0.534 132 P HA 0.073 nan 4.420 nan 0.000 0.271 132 P C 0.924 178.186 177.300 -0.062 0.000 1.216 132 P CA -0.204 62.774 63.100 -0.202 0.000 0.776 132 P CB 1.176 32.647 31.700 -0.382 0.000 0.881 133 R N 1.897 122.377 120.500 -0.033 0.000 2.105 133 R HA -0.138 4.205 4.340 0.004 0.000 0.239 133 R C 1.325 177.673 176.300 0.079 0.000 1.135 133 R CA 2.477 58.590 56.100 0.020 0.000 0.967 133 R CB -0.591 29.732 30.300 0.038 0.000 0.861 133 R HN 0.654 nan 8.270 nan 0.000 0.442 134 T N -2.416 112.212 114.554 0.125 0.000 3.440 134 T HA 0.172 4.524 4.350 0.004 0.000 0.209 134 T C 0.773 175.580 174.700 0.179 0.000 0.906 134 T CA 0.323 62.536 62.100 0.188 0.000 1.757 134 T CB -0.053 68.991 68.868 0.292 0.000 1.568 134 T HN 0.374 nan 8.240 nan 0.000 0.454 135 S N -1.211 114.590 115.700 0.168 0.000 2.627 135 S HA 0.408 4.881 4.470 0.004 0.000 0.268 135 S C -0.205 174.466 174.600 0.119 0.000 1.130 135 S CA -0.809 57.487 58.200 0.160 0.000 0.819 135 S CB 0.155 63.512 63.200 0.262 0.000 1.100 135 S HN 0.279 nan 8.310 nan 0.000 0.465 136 Y N 0.127 120.567 120.300 0.234 0.000 2.333 136 Y HA -0.019 4.533 4.550 0.004 0.000 0.290 136 Y C 2.161 178.213 175.900 0.254 0.000 1.144 136 Y CA 1.837 60.061 58.100 0.207 0.000 1.228 136 Y CB -0.558 37.983 38.460 0.135 0.000 0.985 136 Y HN 0.845 nan 8.280 nan 0.000 0.542 137 Y N 0.867 121.329 120.300 0.269 0.000 2.114 137 Y HA -0.310 4.242 4.550 0.004 0.000 0.284 137 Y C 2.287 178.299 175.900 0.186 0.000 1.143 137 Y CA 2.006 60.219 58.100 0.189 0.000 1.135 137 Y CB -0.297 38.241 38.460 0.130 0.000 0.980 137 Y HN 0.127 nan 8.280 nan 0.000 0.499 138 Q N -1.605 118.430 119.800 0.391 0.000 2.123 138 Q HA -0.215 4.127 4.340 0.004 0.000 0.199 138 Q C 1.986 178.192 176.000 0.343 0.000 0.966 138 Q CA 1.452 57.447 55.803 0.321 0.000 0.845 138 Q CB -0.449 28.514 28.738 0.375 0.000 0.907 138 Q HN 0.606 nan 8.270 nan 0.000 0.439 139 Y N 1.598 122.020 120.300 0.204 0.000 2.053 139 Y HA -0.333 4.220 4.550 0.005 0.000 0.277 139 Y C 2.565 178.521 175.900 0.094 0.000 1.159 139 Y CA 2.083 60.252 58.100 0.116 0.000 1.125 139 Y CB -0.215 38.272 38.460 0.045 0.000 0.969 139 Y HN 0.012 nan 8.280 nan 0.000 0.492 140 S N 0.161 115.997 115.700 0.226 0.000 2.359 140 S HA -0.229 4.243 4.470 0.004 0.000 0.224 140 S C 1.887 176.445 174.600 -0.071 0.000 1.035 140 S CA 1.426 59.638 58.200 0.021 0.000 1.018 140 S CB -0.863 62.295 63.200 -0.069 0.000 0.876 140 S HN 0.439 nan 8.310 nan 0.000 0.448 141 L N 2.283 123.446 121.223 -0.099 0.000 2.042 141 L HA -0.027 4.316 4.340 0.004 0.000 0.210 141 L C 2.299 179.141 176.870 -0.046 0.000 1.076 141 L CA 2.103 56.873 54.840 -0.116 0.000 0.749 141 L CB -1.422 40.550 42.059 -0.144 0.000 0.893 141 L HN 0.308 nan 8.230 nan 0.000 0.432 142 G N -0.167 108.642 108.800 0.015 0.000 2.476 142 G HA2 -0.289 3.674 3.960 0.004 0.000 0.218 142 G HA3 -0.289 3.674 3.960 0.004 0.000 0.218 142 G C 1.639 176.528 174.900 -0.018 0.000 1.164 142 G CA 1.327 46.444 45.100 0.029 0.000 0.768 142 G HN 0.497 nan 8.290 nan 0.000 0.560 143 I N 0.107 120.642 120.570 -0.059 0.000 2.179 143 I HA -0.139 4.033 4.170 0.004 0.000 0.242 143 I C 2.601 178.712 176.117 -0.009 0.000 1.088 143 I CA 0.794 62.070 61.300 -0.040 0.000 1.357 143 I CB -0.280 37.696 38.000 -0.040 0.000 1.051 143 I HN 0.194 nan 8.210 nan 0.000 0.409 144 L N 1.304 122.510 121.223 -0.028 0.000 2.083 144 L HA -0.116 4.227 4.340 0.004 0.000 0.209 144 L C 2.525 179.398 176.870 0.004 0.000 1.083 144 L CA 2.025 56.856 54.840 -0.015 0.000 0.752 144 L CB -0.719 41.319 42.059 -0.036 0.000 0.899 144 L HN 0.167 nan 8.230 nan 0.000 0.433 145 A N -0.577 122.241 122.820 -0.004 0.000 1.933 145 A HA -0.135 4.187 4.320 0.004 0.000 0.218 145 A C 2.248 179.898 177.584 0.109 0.000 1.175 145 A CA 1.973 54.028 52.037 0.029 0.000 0.628 145 A CB -0.787 18.208 19.000 -0.008 0.000 0.814 145 A HN 0.508 nan 8.150 nan 0.000 0.444 146 L N -1.290 119.976 121.223 0.070 0.000 2.095 146 L HA -0.152 4.190 4.340 0.004 0.000 0.204 146 L C 2.779 179.725 176.870 0.126 0.000 1.080 146 L CA 1.037 55.932 54.840 0.092 0.000 0.759 146 L CB -0.594 41.494 42.059 0.047 0.000 0.914 146 L HN 0.642 nan 8.230 nan 0.000 0.439 147 c N 0.218 118.872 118.600 0.090 0.000 2.413 147 c HA -0.153 4.419 4.570 0.004 0.000 0.276 147 c C 2.895 177.044 174.090 0.097 0.000 1.236 147 c CA 1.296 57.677 56.329 0.087 0.000 1.735 147 c CB -0.603 41.947 42.510 0.066 0.000 2.031 147 c HN 0.504 nan 8.230 nan 0.000 0.474 148 V N -1.511 118.445 119.914 0.071 0.000 2.867 148 V HA -0.105 4.018 4.120 0.004 0.000 0.260 148 V C 1.916 177.993 176.094 -0.028 0.000 1.099 148 V CA 2.178 64.478 62.300 -0.001 0.000 1.122 148 V CB -1.345 30.425 31.823 -0.088 0.000 0.708 148 V HN 0.726 nan 8.190 nan 0.000 0.490 149 H N 0.458 119.608 119.070 0.133 0.000 2.519 149 H HA 0.239 4.798 4.556 0.004 0.000 0.289 149 H C 0.562 176.039 175.328 0.248 0.000 1.040 149 H CA 0.354 56.569 56.048 0.279 0.000 1.165 149 H CB 0.435 30.299 29.762 0.170 0.000 1.462 149 H HN 0.475 nan 8.280 nan 0.000 0.555 150 Q N 0.097 120.041 119.800 0.240 0.000 2.468 150 Q HA -0.180 4.162 4.340 0.004 0.000 0.256 150 Q C -0.264 175.791 176.000 0.091 0.000 0.984 150 Q CA 0.783 56.657 55.803 0.119 0.000 1.110 150 Q CB -1.271 27.482 28.738 0.025 0.000 1.527 150 Q HN 0.367 nan 8.270 nan 0.000 0.535 151 K N 0.966 121.439 120.400 0.121 0.000 2.201 151 K HA 0.326 4.649 4.320 0.004 0.000 0.278 151 K C 0.538 177.182 176.600 0.075 0.000 1.027 151 K CA -0.432 55.906 56.287 0.085 0.000 0.909 151 K CB 1.252 33.801 32.500 0.082 0.000 1.062 151 K HN 0.147 nan 8.250 nan 0.000 0.465 152 R N 2.148 122.688 120.500 0.068 0.000 2.357 152 R HA 0.248 4.590 4.340 0.004 0.000 0.296 152 R C -0.140 176.215 176.300 0.092 0.000 1.052 152 R CA -0.435 55.712 56.100 0.077 0.000 0.988 152 R CB 0.822 31.165 30.300 0.072 0.000 1.025 152 R HN 0.468 nan 8.270 nan 0.000 0.469 153 V N 1.281 121.254 119.914 0.098 0.000 2.850 153 V HA 0.370 4.492 4.120 0.004 0.000 0.315 153 V C -0.267 175.952 176.094 0.209 0.000 1.064 153 V CA -0.949 61.420 62.300 0.115 0.000 0.979 153 V CB 1.399 33.248 31.823 0.044 0.000 1.039 153 V HN 0.751 nan 8.190 nan 0.000 0.452 154 H N 2.182 121.268 119.070 0.027 0.000 3.064 154 H HA 0.106 4.665 4.556 0.004 0.000 0.329 154 H C 0.740 176.100 175.328 0.052 0.000 1.020 154 H CA 0.840 56.908 56.048 0.034 0.000 1.402 154 H CB 0.341 30.119 29.762 0.027 0.000 1.379 154 H HN 0.860 nan 8.280 nan 0.000 0.594 155 D N 1.169 121.637 120.400 0.112 0.000 2.158 155 D HA -0.207 4.435 4.640 0.004 0.000 0.197 155 D C 1.969 178.344 176.300 0.125 0.000 0.995 155 D CA 1.991 56.048 54.000 0.096 0.000 0.846 155 D CB -0.152 40.674 40.800 0.044 0.000 0.941 155 D HN 0.624 nan 8.370 nan 0.000 0.456 156 S N -0.466 115.312 115.700 0.129 0.000 2.399 156 S HA -0.113 4.360 4.470 0.004 0.000 0.231 156 S C 2.126 176.826 174.600 0.167 0.000 1.022 156 S CA 0.745 59.022 58.200 0.129 0.000 0.983 156 S CB -0.540 62.724 63.200 0.107 0.000 0.803 156 S HN 0.123 nan 8.310 nan 0.000 0.480 157 V N 1.642 121.671 119.914 0.193 0.000 2.323 157 V HA -0.094 4.029 4.120 0.004 0.000 0.244 157 V C 2.676 178.956 176.094 0.310 0.000 1.041 157 V CA 1.540 63.970 62.300 0.217 0.000 1.025 157 V CB -0.701 31.177 31.823 0.091 0.000 0.656 157 V HN 0.461 nan 8.190 nan 0.000 0.451 158 V N 1.051 121.114 119.914 0.248 0.000 2.407 158 V HA -0.180 3.943 4.120 0.004 0.000 0.248 158 V C 2.688 178.971 176.094 0.316 0.000 1.055 158 V CA 2.044 64.520 62.300 0.293 0.000 1.049 158 V CB -1.597 30.366 31.823 0.232 0.000 0.662 158 V HN 0.608 nan 8.190 nan 0.000 0.455 159 G N 0.417 109.363 108.800 0.244 0.000 2.513 159 G HA2 -0.308 3.654 3.960 0.004 0.000 0.219 159 G HA3 -0.308 3.654 3.960 0.004 0.000 0.219 159 G C 1.631 176.709 174.900 0.297 0.000 1.160 159 G CA 1.035 46.272 45.100 0.229 0.000 0.767 159 G HN 0.408 nan 8.290 nan 0.000 0.571 160 K N -0.154 120.433 120.400 0.312 0.000 2.103 160 K HA -0.033 4.289 4.320 0.004 0.000 0.207 160 K C 2.403 179.198 176.600 0.325 0.000 1.048 160 K CA 0.777 57.273 56.287 0.348 0.000 0.930 160 K CB -0.684 31.917 32.500 0.167 0.000 0.716 160 K HN 0.365 nan 8.250 nan 0.000 0.444 161 L N 1.279 122.731 121.223 0.380 0.000 2.044 161 L HA -0.065 4.277 4.340 0.004 0.000 0.205 161 L C 2.182 179.277 176.870 0.375 0.000 1.075 161 L CA 1.273 56.341 54.840 0.381 0.000 0.747 161 L CB -0.571 41.790 42.059 0.503 0.000 0.903 161 L HN 0.042 nan 8.230 nan 0.000 0.435 162 L N -1.833 119.617 121.223 0.379 0.000 1.989 162 L HA -0.297 4.045 4.340 0.004 0.000 0.211 162 L C 2.520 179.456 176.870 0.110 0.000 1.071 162 L CA 1.900 56.845 54.840 0.175 0.000 0.749 162 L CB -0.940 41.154 42.059 0.060 0.000 0.890 162 L HN 0.302 nan 8.230 nan 0.000 0.431 163 Y N 0.568 120.884 120.300 0.027 0.000 2.128 163 Y HA -0.339 4.213 4.550 0.003 0.000 0.284 163 Y C 2.494 178.301 175.900 -0.155 0.000 1.154 163 Y CA 1.518 59.574 58.100 -0.073 0.000 1.149 163 Y CB -0.310 37.997 38.460 -0.255 0.000 0.976 163 Y HN 0.140 nan 8.280 nan 0.000 0.505 164 A N -1.010 121.793 122.820 -0.028 0.000 1.933 164 A HA -0.159 4.164 4.320 0.004 0.000 0.218 164 A C 2.338 179.799 177.584 -0.204 0.000 1.175 164 A CA 1.972 53.879 52.037 -0.217 0.000 0.628 164 A CB -1.242 17.397 19.000 -0.601 0.000 0.814 164 A HN 0.350 nan 8.150 nan 0.000 0.444 165 V N -0.187 119.668 119.914 -0.099 0.000 2.323 165 V HA -0.213 3.909 4.120 0.004 0.000 0.244 165 V C 2.344 178.357 176.094 -0.135 0.000 1.041 165 V CA 2.145 64.415 62.300 -0.051 0.000 1.025 165 V CB -0.732 31.166 31.823 0.125 0.000 0.656 165 V HN 0.640 nan 8.190 nan 0.000 0.451 166 E N -1.373 118.709 120.200 -0.197 0.000 2.204 166 E HA -0.105 4.247 4.350 0.004 0.000 0.195 166 E C 0.514 176.753 176.600 -0.601 0.000 0.990 166 E CA 0.893 57.077 56.400 -0.359 0.000 0.821 166 E CB 0.048 29.545 29.700 -0.339 0.000 0.750 166 E HN 0.704 nan 8.360 nan 0.000 0.477 178 V N 3.349 123.329 119.914 0.109 0.000 2.282 178 V HA -0.239 3.884 4.120 0.004 0.000 0.249 178 V C 1.731 177.904 176.094 0.130 0.000 1.057 178 V CA 2.870 65.237 62.300 0.112 0.000 1.032 178 V CB -1.195 30.714 31.823 0.144 0.000 0.645 178 V HN 0.640 nan 8.190 nan 0.000 0.447 179 D N -0.154 120.340 120.400 0.156 0.000 2.104 179 D HA -0.167 4.475 4.640 0.004 0.000 0.194 179 D C 2.224 178.723 176.300 0.332 0.000 0.994 179 D CA 1.943 56.082 54.000 0.231 0.000 0.830 179 D CB -0.495 40.406 40.800 0.168 0.000 0.959 179 D HN 0.427 nan 8.370 nan 0.000 0.452 180 T N 0.523 115.259 114.554 0.303 0.000 2.746 180 T HA -0.123 4.229 4.350 0.004 0.000 0.267 180 T C 1.907 176.690 174.700 0.139 0.000 1.039 180 T CA 0.869 63.146 62.100 0.296 0.000 1.142 180 T CB -0.105 68.925 68.868 0.270 0.000 0.866 180 T HN 0.075 nan 8.240 nan 0.000 0.444 181 M N 1.364 121.026 119.600 0.104 0.000 2.080 181 M HA -0.019 4.463 4.480 0.004 0.000 0.260 181 M C 2.873 179.189 176.300 0.026 0.000 1.068 181 M CA 1.624 56.956 55.300 0.053 0.000 1.109 181 M CB -1.544 31.080 32.600 0.041 0.000 1.342 181 M HN 0.341 nan 8.290 nan 0.000 0.405 182 A N -0.140 122.704 122.820 0.040 0.000 1.883 182 A HA -0.225 4.098 4.320 0.004 0.000 0.217 182 A C 2.255 179.831 177.584 -0.014 0.000 1.186 182 A CA 2.113 54.160 52.037 0.016 0.000 0.624 182 A CB -0.649 18.377 19.000 0.044 0.000 0.822 182 A HN 0.445 nan 8.150 nan 0.000 0.444 183 M N 0.051 119.637 119.600 -0.023 0.000 2.099 183 M HA 0.019 4.501 4.480 0.004 0.000 0.262 183 M C 2.207 178.399 176.300 -0.180 0.000 1.067 183 M CA 1.684 56.905 55.300 -0.132 0.000 1.124 183 M CB -0.714 31.658 32.600 -0.381 0.000 1.353 183 M HN 0.384 nan 8.290 nan 0.000 0.410 184 A N -0.436 122.275 122.820 -0.182 0.000 1.917 184 A HA -0.066 4.256 4.320 0.004 0.000 0.219 184 A C 2.344 179.589 177.584 -0.564 0.000 1.182 184 A CA 1.993 53.791 52.037 -0.399 0.000 0.633 184 A CB -1.858 16.985 19.000 -0.261 0.000 0.819 184 A HN 0.620 nan 8.150 nan 0.000 0.448 185 G N -0.772 107.915 108.800 -0.188 0.000 2.421 185 G HA2 -0.238 3.724 3.960 0.004 0.000 0.216 185 G HA3 -0.238 3.724 3.960 0.004 0.000 0.216 185 G C 1.655 176.542 174.900 -0.022 0.000 1.171 185 G CA 1.213 46.307 45.100 -0.010 0.000 0.775 185 G HN 0.473 nan 8.290 nan 0.000 0.543 186 M N 0.750 120.319 119.600 -0.052 0.000 2.159 186 M HA 0.014 4.497 4.480 0.004 0.000 0.263 186 M C 3.046 179.332 176.300 -0.023 0.000 1.063 186 M CA 1.181 56.474 55.300 -0.012 0.000 1.110 186 M CB -0.243 32.367 32.600 0.015 0.000 1.374 186 M HN 0.336 nan 8.290 nan 0.000 0.411 187 A N 0.697 123.443 122.820 -0.122 0.000 1.865 187 A HA -0.171 4.151 4.320 0.004 0.000 0.217 187 A C 1.791 179.373 177.584 -0.004 0.000 1.191 187 A CA 1.646 53.612 52.037 -0.119 0.000 0.623 187 A CB -0.963 17.892 19.000 -0.242 0.000 0.826 187 A HN 0.375 nan 8.150 nan 0.000 0.444 188 F N 0.404 120.380 119.950 0.044 0.000 2.095 188 F HA -0.149 4.380 4.527 0.004 0.000 0.298 188 F C 3.010 178.827 175.800 0.029 0.000 1.104 188 F CA 1.080 59.102 58.000 0.038 0.000 1.232 188 F CB -1.254 37.763 39.000 0.029 0.000 0.987 188 F HN 0.279 nan 8.300 nan 0.000 0.475 189 S N -0.789 115.036 115.700 0.209 0.000 2.374 189 S HA -0.274 4.198 4.470 0.004 0.000 0.227 189 S C 2.455 177.112 174.600 0.094 0.000 1.037 189 S CA 1.684 59.957 58.200 0.122 0.000 1.024 189 S CB -1.005 62.243 63.200 0.080 0.000 0.861 189 S HN 0.546 nan 8.310 nan 0.000 0.456 190 c N 1.065 119.716 118.600 0.085 0.000 2.432 190 c HA 0.081 4.653 4.570 0.004 0.000 0.277 190 c C 2.537 176.676 174.090 0.082 0.000 1.249 190 c CA 0.936 57.308 56.329 0.070 0.000 1.725 190 c CB -1.741 40.803 42.510 0.056 0.000 2.028 190 c HN 0.703 nan 8.230 nan 0.000 0.477 191 L N 0.601 121.890 121.223 0.110 0.000 2.079 191 L HA -0.167 4.175 4.340 0.004 0.000 0.210 191 L C 2.642 179.565 176.870 0.089 0.000 1.081 191 L CA 2.229 57.137 54.840 0.112 0.000 0.752 191 L CB -0.844 41.312 42.059 0.161 0.000 0.896 191 L HN 0.507 nan 8.230 nan 0.000 0.433 192 E N 0.701 120.955 120.200 0.090 0.000 2.017 192 E HA -0.215 4.137 4.350 0.004 0.000 0.193 192 E C 2.273 178.903 176.600 0.049 0.000 0.997 192 E CA 1.179 57.615 56.400 0.061 0.000 0.804 192 E CB -0.106 29.628 29.700 0.057 0.000 0.757 192 E HN 0.385 nan 8.360 nan 0.000 0.448 193 L N 0.443 121.696 121.223 0.050 0.000 2.353 193 L HA -0.104 4.239 4.340 0.004 0.000 0.220 193 L C 2.225 179.119 176.870 0.041 0.000 1.133 193 L CA 0.689 55.553 54.840 0.040 0.000 0.798 193 L CB 0.005 42.087 42.059 0.038 0.000 0.922 193 L HN 0.079 nan 8.230 nan 0.000 0.445 194 S N -1.290 114.439 115.700 0.048 0.000 2.503 194 S HA 0.007 4.479 4.470 0.004 0.000 0.215 194 S C 0.727 175.352 174.600 0.041 0.000 1.003 194 S CA -0.049 58.180 58.200 0.048 0.000 0.910 194 S CB -0.101 63.134 63.200 0.058 0.000 0.790 194 S HN 0.489 nan 8.310 nan 0.000 0.514 195 N N 0.782 119.507 118.700 0.042 0.000 2.705 195 N HA -0.160 4.582 4.740 0.004 0.000 0.255 195 N C 0.282 175.814 175.510 0.037 0.000 1.008 195 N CA 0.211 53.282 53.050 0.036 0.000 0.742 195 N CB -1.569 36.933 38.487 0.026 0.000 0.906 195 N HN 0.388 nan 8.380 nan 0.000 0.541 196 L N -1.073 120.179 121.223 0.049 0.000 2.375 196 L HA 0.095 4.438 4.340 0.004 0.000 0.215 196 L C 0.100 177.001 176.870 0.052 0.000 1.108 196 L CA 0.608 55.479 54.840 0.050 0.000 0.830 196 L CB -0.004 42.092 42.059 0.062 0.000 0.959 196 L HN 0.274 nan 8.230 nan 0.000 0.457 197 N N -0.175 118.559 118.700 0.056 0.000 2.904 197 N HA 0.150 4.893 4.740 0.004 0.000 0.257 197 N C -2.022 173.511 175.510 0.038 0.000 1.363 197 N CA -1.079 52.002 53.050 0.051 0.000 0.856 197 N CB 0.755 39.284 38.487 0.070 0.000 1.166 197 N HN -0.088 nan 8.380 nan 0.000 0.499 198 P HA -0.122 nan 4.420 nan 0.000 0.223 198 P C 0.726 178.035 177.300 0.015 0.000 1.151 198 P CA 0.837 63.949 63.100 0.019 0.000 0.787 198 P CB 0.488 32.197 31.700 0.015 0.000 0.788 199 K N 0.146 120.555 120.400 0.016 0.000 2.504 199 K HA -0.055 4.267 4.320 0.004 0.000 0.195 199 K C 1.380 177.989 176.600 0.015 0.000 1.036 199 K CA 0.804 57.099 56.287 0.013 0.000 0.984 199 K CB 0.126 32.633 32.500 0.012 0.000 0.788 199 K HN 0.484 nan 8.250 nan 0.000 0.488 200 Q N -1.036 118.774 119.800 0.017 0.000 2.063 200 Q HA 0.178 4.520 4.340 0.004 0.000 0.245 200 Q C 1.133 177.131 176.000 -0.003 0.000 0.828 200 Q CA -0.318 55.492 55.803 0.011 0.000 1.089 200 Q CB 0.353 29.105 28.738 0.024 0.000 1.232 200 Q HN -0.043 nan 8.270 nan 0.000 0.445 201 R N 1.838 122.339 120.500 0.001 0.000 2.133 201 R HA -0.252 4.091 4.340 0.004 0.000 0.245 201 R C 1.235 177.522 176.300 -0.022 0.000 1.137 201 R CA 2.581 58.679 56.100 -0.004 0.000 0.947 201 R CB -0.036 30.265 30.300 0.001 0.000 0.865 201 R HN 0.347 nan 8.270 nan 0.000 0.437 202 N N -0.020 118.665 118.700 -0.024 0.000 2.171 202 N HA -0.103 4.639 4.740 0.004 0.000 0.184 202 N C 1.950 177.423 175.510 -0.061 0.000 1.021 202 N CA 1.067 54.096 53.050 -0.036 0.000 0.854 202 N CB -0.075 38.396 38.487 -0.027 0.000 0.994 202 N HN 0.167 nan 8.380 nan 0.000 0.426 203 R N 0.127 120.590 120.500 -0.061 0.000 2.103 203 R HA -0.083 4.259 4.340 0.004 0.000 0.242 203 R C 1.939 178.135 176.300 -0.173 0.000 1.142 203 R CA 1.302 57.348 56.100 -0.090 0.000 0.960 203 R CB -0.309 29.958 30.300 -0.055 0.000 0.858 203 R HN 0.321 nan 8.270 nan 0.000 0.439 204 I N 0.523 120.989 120.570 -0.173 0.000 2.252 204 I HA -0.295 3.877 4.170 0.004 0.000 0.245 204 I C 2.432 178.408 176.117 -0.235 0.000 1.102 204 I CA 1.256 62.388 61.300 -0.281 0.000 1.385 204 I CB -0.489 37.435 38.000 -0.127 0.000 1.064 204 I HN 0.357 nan 8.210 nan 0.000 0.414 205 N N 1.034 119.661 118.700 -0.122 0.000 2.104 205 N HA -0.204 4.538 4.740 0.004 0.000 0.190 205 N C 1.924 177.374 175.510 -0.100 0.000 1.024 205 N CA 1.286 54.287 53.050 -0.081 0.000 0.853 205 N CB 0.100 38.557 38.487 -0.049 0.000 1.008 205 N HN 0.141 nan 8.380 nan 0.000 0.424 206 L N 1.086 122.236 121.223 -0.122 0.000 2.217 206 L HA 0.021 4.363 4.340 0.004 0.000 0.211 206 L C 2.435 179.212 176.870 -0.156 0.000 1.107 206 L CA 1.110 55.879 54.840 -0.119 0.000 0.783 206 L CB -0.724 41.268 42.059 -0.112 0.000 0.919 206 L HN 0.165 nan 8.230 nan 0.000 0.442 207 A N -1.088 121.581 122.820 -0.252 0.000 1.968 207 A HA -0.110 4.213 4.320 0.004 0.000 0.217 207 A C 2.311 179.802 177.584 -0.154 0.000 1.169 207 A CA 1.147 52.991 52.037 -0.321 0.000 0.638 207 A CB -0.569 17.969 19.000 -0.770 0.000 0.812 207 A HN 0.344 nan 8.150 nan 0.000 0.446 208 L N -0.770 120.389 121.223 -0.108 0.000 2.017 208 L HA -0.208 4.134 4.340 0.004 0.000 0.208 208 L C 2.628 179.500 176.870 0.004 0.000 1.073 208 L CA 1.949 56.810 54.840 0.034 0.000 0.745 208 L CB -0.288 41.793 42.059 0.035 0.000 0.894 208 L HN 0.376 nan 8.230 nan 0.000 0.432 209 K N -0.086 120.294 120.400 -0.033 0.000 2.063 209 K HA -0.199 4.123 4.320 0.004 0.000 0.208 209 K C 2.267 178.844 176.600 -0.040 0.000 1.048 209 K CA 1.366 57.631 56.287 -0.036 0.000 0.928 209 K CB -0.137 32.335 32.500 -0.046 0.000 0.713 209 K HN -0.022 nan 8.250 nan 0.000 0.442 210 R N 0.176 120.645 120.500 -0.052 0.000 2.080 210 R HA -0.103 4.239 4.340 0.004 0.000 0.236 210 R C 2.257 178.542 176.300 -0.025 0.000 1.137 210 R CA 1.609 57.677 56.100 -0.053 0.000 0.943 210 R CB -0.980 29.272 30.300 -0.079 0.000 0.846 210 R HN 0.169 nan 8.270 nan 0.000 0.431 211 V N 1.307 121.228 119.914 0.011 0.000 2.324 211 V HA -0.296 3.826 4.120 0.004 0.000 0.250 211 V C 2.661 178.743 176.094 -0.020 0.000 1.060 211 V CA 2.128 64.446 62.300 0.029 0.000 1.042 211 V CB -0.564 31.322 31.823 0.105 0.000 0.650 211 V HN 0.457 nan 8.190 nan 0.000 0.450 212 Q N -0.421 119.361 119.800 -0.030 0.000 2.084 212 Q HA -0.270 4.073 4.340 0.004 0.000 0.202 212 Q C 2.256 178.210 176.000 -0.076 0.000 0.978 212 Q CA 2.113 57.875 55.803 -0.068 0.000 0.844 212 Q CB -0.074 28.634 28.738 -0.051 0.000 0.898 212 Q HN 0.730 nan 8.270 nan 0.000 0.426 213 E N 0.131 120.302 120.200 -0.048 0.000 2.051 213 E HA -0.186 4.167 4.350 0.004 0.000 0.192 213 E C 2.031 178.612 176.600 -0.032 0.000 0.991 213 E CA 1.299 57.677 56.400 -0.037 0.000 0.799 213 E CB 0.124 29.804 29.700 -0.034 0.000 0.748 213 E HN 0.253 nan 8.360 nan 0.000 0.449 214 K N 0.232 120.615 120.400 -0.030 0.000 2.097 214 K HA -0.115 4.207 4.320 0.004 0.000 0.205 214 K C 2.153 178.746 176.600 -0.012 0.000 1.050 214 K CA 0.919 57.198 56.287 -0.013 0.000 0.938 214 K CB -0.091 32.405 32.500 -0.007 0.000 0.718 214 K HN 0.151 nan 8.250 nan 0.000 0.442 215 I N 1.288 121.820 120.570 -0.063 0.000 2.179 215 I HA -0.295 3.877 4.170 0.004 0.000 0.242 215 I C 2.162 178.205 176.117 -0.123 0.000 1.088 215 I CA 1.256 62.475 61.300 -0.135 0.000 1.357 215 I CB -0.265 37.557 38.000 -0.297 0.000 1.051 215 I HN 0.104 nan 8.210 nan 0.000 0.409 216 L N 0.432 121.581 121.223 -0.123 0.000 2.131 216 L HA -0.225 4.118 4.340 0.004 0.000 0.210 216 L C 2.574 179.520 176.870 0.126 0.000 1.092 216 L CA 1.315 56.183 54.840 0.047 0.000 0.759 216 L CB -0.695 41.381 42.059 0.027 0.000 0.903 216 L HN 0.255 nan 8.230 nan 0.000 0.435 217 K N 0.768 121.208 120.400 0.067 0.000 2.147 217 K HA -0.132 4.190 4.320 0.004 0.000 0.205 217 K C 1.901 178.560 176.600 0.099 0.000 1.049 217 K CA 1.214 57.543 56.287 0.069 0.000 0.936 217 K CB 0.003 32.526 32.500 0.038 0.000 0.722 217 K HN 0.287 nan 8.250 nan 0.000 0.446 218 A N 0.950 123.846 122.820 0.128 0.000 2.238 218 A HA -0.040 4.282 4.320 0.004 0.000 0.208 218 A C 0.741 178.453 177.584 0.213 0.000 1.177 218 A CA -0.003 52.126 52.037 0.153 0.000 0.804 218 A CB -0.235 18.853 19.000 0.146 0.000 0.823 218 A HN 0.454 nan 8.150 nan 0.000 0.482 219 Q N 1.358 121.318 119.800 0.267 0.000 2.330 219 Q HA 0.258 4.600 4.340 0.004 0.000 0.279 219 Q C 0.395 176.443 176.000 0.079 0.000 1.024 219 Q CA 0.460 56.385 55.803 0.203 0.000 0.900 219 Q CB 0.498 29.353 28.738 0.195 0.000 1.221 219 Q HN 0.512 nan 8.270 nan 0.000 0.396 220 T N 0.811 115.380 114.554 0.025 0.000 2.927 220 T HA 0.361 4.713 4.350 0.004 0.000 0.281 220 T C -1.891 172.775 174.700 -0.057 0.000 0.998 220 T CA -1.795 60.312 62.100 0.012 0.000 1.019 220 T CB 1.004 69.908 68.868 0.061 0.000 1.061 220 T HN 0.458 nan 8.240 nan 0.000 0.518 221 P HA -0.115 nan 4.420 nan 0.000 0.217 221 P C 1.012 178.232 177.300 -0.134 0.000 1.148 221 P CA 1.190 64.250 63.100 -0.067 0.000 0.834 221 P CB 0.009 31.687 31.700 -0.038 0.000 0.783 222 E N -2.026 118.057 120.200 -0.196 0.000 2.208 222 E HA 0.097 4.450 4.350 0.004 0.000 0.193 222 E C 1.659 177.939 176.600 -0.534 0.000 0.988 222 E CA 1.239 57.418 56.400 -0.368 0.000 0.828 222 E CB -0.615 28.797 29.700 -0.481 0.000 0.763 222 E HN 0.281 nan 8.360 nan 0.000 0.478 223 G N -1.190 107.325 108.800 -0.475 0.000 2.255 223 G HA2 -0.212 3.751 3.960 0.004 0.000 0.196 223 G HA3 -0.212 3.751 3.960 0.004 0.000 0.196 223 G C -0.362 174.226 174.900 -0.520 0.000 0.998 223 G CA -0.375 44.454 45.100 -0.453 0.000 0.656 223 G HN 0.121 nan 8.290 nan 0.000 0.490 224 Y N 0.402 120.551 120.300 -0.251 0.000 2.379 224 Y HA 0.597 5.149 4.550 0.004 0.000 0.337 224 Y C 0.616 176.350 175.900 -0.277 0.000 1.238 224 Y CA -0.949 56.996 58.100 -0.259 0.000 1.405 224 Y CB 0.200 38.595 38.460 -0.108 0.000 1.310 224 Y HN 0.023 nan 8.280 nan 0.000 0.569 225 F N 1.833 121.899 119.950 0.194 0.000 2.368 225 F HA 0.450 4.979 4.527 0.004 0.000 0.362 225 F C 1.140 177.011 175.800 0.118 0.000 1.137 225 F CA -0.063 58.011 58.000 0.123 0.000 1.161 225 F CB 0.390 39.445 39.000 0.092 0.000 1.265 225 F HN 0.791 nan 8.300 nan 0.000 0.530 226 G N 3.152 112.111 108.800 0.264 0.000 5.045 226 G HA2 -0.338 3.624 3.960 0.004 0.000 0.229 226 G HA3 -0.338 3.624 3.960 0.004 0.000 0.229 226 G C -0.020 174.963 174.900 0.138 0.000 1.440 226 G CA 0.456 45.661 45.100 0.176 0.000 0.936 226 G HN 0.921 nan 8.290 nan 0.000 0.690 227 N N -1.820 116.938 118.700 0.097 0.000 3.106 227 N HA 0.547 5.289 4.740 0.004 0.000 0.253 227 N C 0.578 175.920 175.510 -0.280 0.000 1.506 227 N CA 0.524 53.536 53.050 -0.063 0.000 0.876 227 N CB 1.168 39.617 38.487 -0.063 0.000 1.452 227 N HN 1.078 nan 8.380 nan 0.000 0.542 228 V N -0.052 119.327 119.914 -0.891 0.000 2.380 228 V HA -0.236 3.886 4.120 0.004 0.000 0.251 228 V C 1.094 176.930 176.094 -0.429 0.000 1.063 228 V CA 1.792 63.491 62.300 -1.001 0.000 1.055 228 V CB -0.908 30.094 31.823 -1.368 0.000 0.657 228 V HN 0.630 nan 8.190 nan 0.000 0.455 229 Y N 0.319 120.507 120.300 -0.187 0.000 2.457 229 Y HA 0.017 4.569 4.550 0.004 0.000 0.292 229 Y C 2.732 178.677 175.900 0.075 0.000 1.125 229 Y CA 1.250 59.327 58.100 -0.039 0.000 1.254 229 Y CB -0.486 37.895 38.460 -0.131 0.000 1.012 229 Y HN 0.259 nan 8.280 nan 0.000 0.555 230 S N -1.088 114.716 115.700 0.173 0.000 2.496 230 S HA -0.104 4.368 4.470 0.004 0.000 0.224 230 S C 1.970 176.695 174.600 0.209 0.000 0.996 230 S CA 1.181 59.488 58.200 0.179 0.000 0.927 230 S CB -0.372 62.926 63.200 0.164 0.000 0.774 230 S HN 0.464 nan 8.310 nan 0.000 0.524 231 T N 3.132 117.810 114.554 0.207 0.000 2.684 231 T HA -0.061 4.292 4.350 0.004 0.000 0.267 231 T C -0.686 174.143 174.700 0.216 0.000 1.036 231 T CA 1.290 63.544 62.100 0.256 0.000 1.148 231 T CB -1.497 67.498 68.868 0.211 0.000 0.863 231 T HN 0.337 nan 8.240 nan 0.000 0.436 232 P HA -0.004 nan 4.420 nan 0.000 0.215 232 P C 1.644 178.973 177.300 0.048 0.000 1.153 232 P CA 0.854 64.000 63.100 0.078 0.000 0.853 232 P CB -0.192 31.535 31.700 0.044 0.000 0.788 233 L N -1.096 120.172 121.223 0.075 0.000 2.046 233 L HA -0.186 4.156 4.340 0.004 0.000 0.208 233 L C 2.467 179.360 176.870 0.038 0.000 1.077 233 L CA 1.608 56.470 54.840 0.036 0.000 0.747 233 L CB -1.133 40.991 42.059 0.108 0.000 0.896 233 L HN -0.036 nan 8.230 nan 0.000 0.432 234 A N 0.100 122.976 122.820 0.094 0.000 1.892 234 A HA -0.233 4.089 4.320 0.004 0.000 0.218 234 A C 2.211 179.812 177.584 0.029 0.000 1.188 234 A CA 1.696 53.764 52.037 0.051 0.000 0.631 234 A CB -0.766 18.324 19.000 0.149 0.000 0.822 234 A HN 0.396 nan 8.150 nan 0.000 0.447 235 L N -1.114 120.171 121.223 0.105 0.000 2.141 235 L HA -0.214 4.128 4.340 0.004 0.000 0.209 235 L C 2.888 179.761 176.870 0.005 0.000 1.094 235 L CA 1.247 56.135 54.840 0.080 0.000 0.763 235 L CB -0.516 41.606 42.059 0.104 0.000 0.908 235 L HN 0.508 nan 8.230 nan 0.000 0.437 236 Q N -0.369 119.411 119.800 -0.033 0.000 2.112 236 Q HA -0.258 4.084 4.340 0.004 0.000 0.206 236 Q C 2.265 178.230 176.000 -0.058 0.000 0.987 236 Q CA 1.460 57.212 55.803 -0.085 0.000 0.858 236 Q CB -0.137 28.491 28.738 -0.184 0.000 0.905 236 Q HN 0.445 nan 8.270 nan 0.000 0.420 237 L N 0.454 121.650 121.223 -0.044 0.000 2.072 237 L HA -0.104 4.238 4.340 0.004 0.000 0.205 237 L C 1.968 178.820 176.870 -0.030 0.000 1.079 237 L CA 1.380 56.201 54.840 -0.032 0.000 0.752 237 L CB -0.429 41.611 42.059 -0.032 0.000 0.906 237 L HN 0.320 nan 8.230 nan 0.000 0.436 238 L N -0.034 121.165 121.223 -0.040 0.000 2.156 238 L HA -0.184 4.159 4.340 0.004 0.000 0.208 238 L C 2.767 179.630 176.870 -0.012 0.000 1.095 238 L CA 1.174 55.990 54.840 -0.039 0.000 0.770 238 L CB -0.354 41.668 42.059 -0.062 0.000 0.914 238 L HN 0.398 nan 8.230 nan 0.000 0.439 239 M N -1.199 118.398 119.600 -0.005 0.000 2.632 239 M HA 0.027 4.510 4.480 0.004 0.000 0.256 239 M C 1.575 177.873 176.300 -0.004 0.000 1.080 239 M CA 1.609 56.908 55.300 -0.002 0.000 1.084 239 M CB -0.737 31.860 32.600 -0.006 0.000 1.439 239 M HN 0.060 nan 8.290 nan 0.000 0.509 240 G N 0.066 108.863 108.800 -0.005 0.000 2.920 240 G HA2 0.236 4.198 3.960 0.004 0.000 0.208 240 G HA3 0.236 4.198 3.960 0.004 0.000 0.208 240 G C 0.600 175.502 174.900 0.003 0.000 1.159 240 G CA 0.376 45.476 45.100 0.001 0.000 0.784 240 G HN 0.616 nan 8.290 nan 0.000 0.535 241 S N 0.107 115.807 115.700 -0.000 0.000 4.110 241 S HA -0.346 4.126 4.470 0.004 0.000 0.573 241 S C 1.274 175.875 174.600 0.001 0.000 1.936 241 S CA 1.114 59.314 58.200 0.000 0.000 4.227 241 S CB -1.181 62.020 63.200 0.002 0.000 0.327 241 S HN 1.001 nan 8.310 nan 0.000 0.532 242 L N -0.703 120.521 121.223 0.003 0.000 4.491 242 L HA -0.255 4.087 4.340 0.004 0.000 0.433 242 L C 0.754 177.624 176.870 -0.001 0.000 1.135 242 L CA 1.435 56.276 54.840 0.002 0.000 0.971 242 L CB -0.815 41.247 42.059 0.006 0.000 1.949 242 L HN 0.586 nan 8.230 nan 0.000 0.953 243 R N -1.043 119.455 120.500 -0.003 0.000 2.470 243 R HA 0.271 4.613 4.340 0.004 0.000 0.296 243 R C -2.545 173.752 176.300 -0.004 0.000 1.187 243 R CA -0.908 55.189 56.100 -0.006 0.000 1.310 243 R CB 0.484 30.778 30.300 -0.010 0.000 1.369 243 R HN -0.088 nan 8.270 nan 0.000 0.733 244 P HA 0.085 nan 4.420 nan 0.000 0.264 244 P C -0.741 176.560 177.300 0.002 0.000 1.193 244 P CA 0.257 63.358 63.100 0.002 0.000 0.763 244 P CB 1.467 33.169 31.700 0.003 0.000 0.810 245 S N 1.691 117.394 115.700 0.006 0.000 2.588 245 S HA 0.339 4.811 4.470 0.004 0.000 0.275 245 S C 0.923 175.529 174.600 0.011 0.000 1.130 245 S CA -0.816 57.388 58.200 0.006 0.000 0.855 245 S CB 1.075 64.277 63.200 0.004 0.000 1.116 245 S HN 0.023 nan 8.310 nan 0.000 0.472 246 V N 2.817 122.737 119.914 0.010 0.000 2.379 246 V HA -0.030 4.093 4.120 0.004 0.000 0.245 246 V C 2.560 178.666 176.094 0.018 0.000 1.044 246 V CA 1.995 64.303 62.300 0.012 0.000 1.036 246 V CB -0.810 31.018 31.823 0.008 0.000 0.664 246 V HN 0.967 nan 8.190 nan 0.000 0.453 247 E N 0.141 120.352 120.200 0.019 0.000 2.110 247 E HA -0.241 4.111 4.350 0.004 0.000 0.193 247 E C 2.166 178.792 176.600 0.045 0.000 0.988 247 E CA 1.386 57.803 56.400 0.029 0.000 0.804 247 E CB -0.049 29.666 29.700 0.025 0.000 0.745 247 E HN 0.458 nan 8.360 nan 0.000 0.458 248 L N 0.314 121.558 121.223 0.036 0.000 2.109 248 L HA 0.032 4.374 4.340 0.004 0.000 0.207 248 L C 2.153 179.060 176.870 0.063 0.000 1.086 248 L CA 2.193 57.061 54.840 0.047 0.000 0.760 248 L CB -0.819 41.252 42.059 0.019 0.000 0.910 248 L HN 0.127 nan 8.230 nan 0.000 0.437 249 G N -1.618 107.208 108.800 0.043 0.000 2.418 249 G HA2 -0.231 3.732 3.960 0.004 0.000 0.217 249 G HA3 -0.231 3.732 3.960 0.004 0.000 0.217 249 G C 1.410 176.336 174.900 0.044 0.000 1.158 249 G CA 1.146 46.270 45.100 0.040 0.000 0.771 249 G HN 0.425 nan 8.290 nan 0.000 0.545 250 T N 1.763 116.341 114.554 0.040 0.000 2.708 250 T HA -0.000 4.352 4.350 0.004 0.000 0.266 250 T C 2.841 177.568 174.700 0.046 0.000 1.037 250 T CA 1.621 63.740 62.100 0.032 0.000 1.146 250 T CB -0.471 68.412 68.868 0.025 0.000 0.865 250 T HN 0.369 nan 8.240 nan 0.000 0.435 251 A N 0.706 123.582 122.820 0.093 0.000 1.865 251 A HA -0.175 4.147 4.320 0.004 0.000 0.217 251 A C 2.747 180.440 177.584 0.181 0.000 1.191 251 A CA 1.789 53.928 52.037 0.170 0.000 0.623 251 A CB -1.427 17.763 19.000 0.317 0.000 0.826 251 A HN 0.624 nan 8.150 nan 0.000 0.444 252 c N -0.924 117.800 118.600 0.206 0.000 2.429 252 c HA -0.046 4.527 4.570 0.004 0.000 0.277 252 c C 2.686 176.817 174.090 0.068 0.000 1.262 252 c CA 1.035 57.473 56.329 0.181 0.000 1.733 252 c CB -1.499 41.094 42.510 0.138 0.000 2.010 252 c HN 0.626 nan 8.230 nan 0.000 0.483 253 L N 0.407 121.652 121.223 0.036 0.000 2.046 253 L HA -0.175 4.167 4.340 0.004 0.000 0.208 253 L C 2.618 179.469 176.870 -0.032 0.000 1.077 253 L CA 1.585 56.427 54.840 0.003 0.000 0.747 253 L CB -0.614 41.445 42.059 0.001 0.000 0.896 253 L HN 0.380 nan 8.230 nan 0.000 0.432 254 K N 0.095 120.463 120.400 -0.053 0.000 2.025 254 K HA -0.137 4.185 4.320 0.004 0.000 0.207 254 K C 2.186 178.680 176.600 -0.178 0.000 1.049 254 K CA 1.193 57.414 56.287 -0.109 0.000 0.933 254 K CB -0.098 32.334 32.500 -0.113 0.000 0.714 254 K HN 0.242 nan 8.250 nan 0.000 0.438 255 A N 1.479 124.159 122.820 -0.234 0.000 1.908 255 A HA -0.221 4.101 4.320 0.004 0.000 0.218 255 A C 1.885 179.398 177.584 -0.118 0.000 1.181 255 A CA 1.807 53.655 52.037 -0.315 0.000 0.627 255 A CB -0.386 18.328 19.000 -0.476 0.000 0.818 255 A HN 0.293 nan 8.150 nan 0.000 0.445 256 K N -0.529 119.840 120.400 -0.052 0.000 2.057 256 K HA -0.002 4.320 4.320 0.004 0.000 0.206 256 K C 2.367 178.954 176.600 -0.022 0.000 1.050 256 K CA 1.001 57.280 56.287 -0.013 0.000 0.935 256 K CB -0.320 32.180 32.500 0.000 0.000 0.715 256 K HN 0.436 nan 8.250 nan 0.000 0.439 257 A N 1.721 124.515 122.820 -0.044 0.000 1.902 257 A HA -0.154 4.169 4.320 0.004 0.000 0.217 257 A C 2.402 179.961 177.584 -0.041 0.000 1.181 257 A CA 1.947 53.958 52.037 -0.043 0.000 0.623 257 A CB -0.748 18.219 19.000 -0.055 0.000 0.818 257 A HN 0.337 nan 8.150 nan 0.000 0.443 258 A N -0.719 122.048 122.820 -0.089 0.000 1.908 258 A HA -0.065 4.258 4.320 0.004 0.000 0.218 258 A C 2.148 179.799 177.584 0.112 0.000 1.181 258 A CA 1.818 53.792 52.037 -0.105 0.000 0.627 258 A CB -0.608 18.155 19.000 -0.394 0.000 0.818 258 A HN 0.575 nan 8.150 nan 0.000 0.445 259 L N -0.061 121.230 121.223 0.114 0.000 2.005 259 L HA -0.199 4.143 4.340 0.004 0.000 0.207 259 L C 2.736 179.668 176.870 0.103 0.000 1.072 259 L CA 2.676 57.611 54.840 0.157 0.000 0.744 259 L CB -0.794 41.324 42.059 0.098 0.000 0.895 259 L HN 0.667 nan 8.230 nan 0.000 0.433 260 Q N -0.732 119.093 119.800 0.042 0.000 2.181 260 Q HA -0.220 4.122 4.340 0.004 0.000 0.205 260 Q C 1.992 178.000 176.000 0.013 0.000 0.980 260 Q CA 1.983 57.794 55.803 0.013 0.000 0.862 260 Q CB -0.271 28.462 28.738 -0.009 0.000 0.905 260 Q HN 0.556 nan 8.270 nan 0.000 0.429 261 A N 1.000 123.843 122.820 0.039 0.000 1.877 261 A HA -0.203 4.119 4.320 0.004 0.000 0.216 261 A C 2.328 179.966 177.584 0.089 0.000 1.186 261 A CA 1.891 53.956 52.037 0.047 0.000 0.620 261 A CB -1.091 17.962 19.000 0.088 0.000 0.822 261 A HN 0.665 nan 8.150 nan 0.000 0.443 262 S N -0.523 115.290 115.700 0.188 0.000 2.419 262 S HA -0.117 4.355 4.470 0.004 0.000 0.233 262 S C 1.669 176.371 174.600 0.171 0.000 1.016 262 S CA 1.525 59.864 58.200 0.231 0.000 0.974 262 S CB -0.495 62.821 63.200 0.193 0.000 0.786 262 S HN 0.198 nan 8.310 nan 0.000 0.492 263 L N 1.605 122.897 121.223 0.113 0.000 2.141 263 L HA 0.059 4.402 4.340 0.004 0.000 0.209 263 L C 2.710 179.570 176.870 -0.017 0.000 1.094 263 L CA 1.450 56.334 54.840 0.073 0.000 0.763 263 L CB -1.072 40.998 42.059 0.019 0.000 0.908 263 L HN 0.365 nan 8.230 nan 0.000 0.437 264 Q N -1.140 118.567 119.800 -0.155 0.000 2.436 264 Q HA -0.098 4.244 4.340 0.004 0.000 0.209 264 Q C 0.965 176.773 176.000 -0.321 0.000 0.965 264 Q CA 1.000 56.628 55.803 -0.293 0.000 0.910 264 Q CB -0.224 28.235 28.738 -0.464 0.000 0.980 264 Q HN 0.667 nan 8.270 nan 0.000 0.491 265 H N -0.472 118.630 119.070 0.053 0.000 2.674 265 H HA 0.239 4.797 4.556 0.004 0.000 0.274 265 H C -0.255 175.103 175.328 0.049 0.000 1.121 265 H CA -0.340 55.733 56.048 0.042 0.000 1.132 265 H CB 0.552 30.334 29.762 0.034 0.000 1.606 265 H HN 0.020 nan 8.280 nan 0.000 0.558 266 K N -0.549 119.936 120.400 0.142 0.000 3.129 266 K HA -0.214 4.109 4.320 0.004 0.000 0.273 266 K C 0.515 177.199 176.600 0.140 0.000 1.123 266 K CA 0.733 57.100 56.287 0.132 0.000 0.800 266 K CB -1.830 30.729 32.500 0.098 0.000 1.238 266 K HN 0.355 nan 8.250 nan 0.000 0.492 267 T N 0.009 114.654 114.554 0.151 0.000 2.746 267 T HA -0.123 4.229 4.350 0.004 0.000 0.267 267 T C 0.668 175.376 174.700 0.014 0.000 1.039 267 T CA 1.240 63.357 62.100 0.028 0.000 1.142 267 T CB -0.148 68.651 68.868 -0.115 0.000 0.866 267 T HN 0.218 nan 8.240 nan 0.000 0.444 268 F N 2.094 122.129 119.950 0.142 0.000 2.390 268 F HA 0.343 4.873 4.527 0.004 0.000 0.361 268 F C 1.400 177.270 175.800 0.117 0.000 1.124 268 F CA -0.593 57.520 58.000 0.188 0.000 1.149 268 F CB 0.982 40.063 39.000 0.134 0.000 1.160 268 F HN -0.087 nan 8.300 nan 0.000 0.501 269 Q N 0.891 120.815 119.800 0.207 0.000 2.342 269 Q HA 0.047 4.390 4.340 0.004 0.000 0.261 269 Q C 0.320 176.379 176.000 0.098 0.000 0.841 269 Q CA 0.048 55.934 55.803 0.137 0.000 0.969 269 Q CB 0.241 29.033 28.738 0.091 0.000 1.136 269 Q HN 0.568 nan 8.270 nan 0.000 0.528 270 N N 2.952 121.686 118.700 0.056 0.000 2.452 270 N HA 0.016 4.759 4.740 0.004 0.000 0.266 270 N C -2.008 173.485 175.510 -0.028 0.000 1.175 270 N CA -1.265 51.773 53.050 -0.020 0.000 0.945 270 N CB 1.730 40.161 38.487 -0.093 0.000 1.063 270 N HN -0.181 nan 8.380 nan 0.000 0.472 271 P HA -0.167 nan 4.420 nan 0.000 0.216 271 P C 1.608 178.823 177.300 -0.142 0.000 1.153 271 P CA 0.919 63.877 63.100 -0.237 0.000 0.858 271 P CB 0.250 31.539 31.700 -0.685 0.000 0.789 272 L N -2.139 119.003 121.223 -0.135 0.000 2.093 272 L HA -0.150 4.192 4.340 0.004 0.000 0.208 272 L C 2.234 179.125 176.870 0.034 0.000 1.085 272 L CA 1.567 56.377 54.840 -0.050 0.000 0.755 272 L CB -0.509 41.517 42.059 -0.055 0.000 0.904 272 L HN -0.104 nan 8.230 nan 0.000 0.435 273 M N -0.345 119.295 119.600 0.067 0.000 2.067 273 M HA -0.230 4.252 4.480 0.004 0.000 0.260 273 M C 2.368 178.795 176.300 0.212 0.000 1.069 273 M CA 1.954 57.386 55.300 0.220 0.000 1.117 273 M CB -1.013 31.790 32.600 0.339 0.000 1.334 273 M HN 0.282 nan 8.290 nan 0.000 0.407 274 I N 0.452 121.117 120.570 0.158 0.000 2.194 274 I HA -0.328 3.844 4.170 0.004 0.000 0.246 274 I C 2.572 178.684 176.117 -0.009 0.000 1.093 274 I CA 1.755 63.076 61.300 0.035 0.000 1.355 274 I CB -0.623 37.401 38.000 0.040 0.000 1.046 274 I HN 0.376 nan 8.210 nan 0.000 0.413 275 S N 0.100 115.809 115.700 0.015 0.000 2.442 275 S HA -0.222 4.250 4.470 0.004 0.000 0.236 275 S C 1.855 176.488 174.600 0.056 0.000 1.007 275 S CA 1.080 59.295 58.200 0.026 0.000 0.965 275 S CB -0.341 62.882 63.200 0.038 0.000 0.773 275 S HN 0.556 nan 8.310 nan 0.000 0.504 276 Q N -0.470 119.365 119.800 0.058 0.000 2.339 276 Q HA 0.255 4.597 4.340 0.004 0.000 0.205 276 Q C 1.984 177.951 176.000 -0.056 0.000 0.925 276 Q CA 0.565 56.387 55.803 0.032 0.000 0.898 276 Q CB -0.098 28.699 28.738 0.098 0.000 1.013 276 Q HN 0.533 nan 8.270 nan 0.000 0.504 277 L N 0.386 121.553 121.223 -0.094 0.000 2.102 277 L HA -0.050 4.292 4.340 0.004 0.000 0.202 277 L C 1.877 178.646 176.870 -0.168 0.000 1.076 277 L CA 1.366 56.080 54.840 -0.210 0.000 0.761 277 L CB -0.403 41.365 42.059 -0.485 0.000 0.921 277 L HN 0.147 nan 8.230 nan 0.000 0.444 278 L N -0.021 121.123 121.223 -0.131 0.000 2.021 278 L HA -0.223 4.120 4.340 0.004 0.000 0.215 278 L C -0.141 176.677 176.870 -0.087 0.000 1.074 278 L CA 1.796 56.575 54.840 -0.101 0.000 0.760 278 L CB -2.009 40.006 42.059 -0.074 0.000 0.889 278 L HN 0.261 nan 8.230 nan 0.000 0.433 279 P HA -0.165 nan 4.420 nan 0.000 0.216 279 P C 1.953 179.201 177.300 -0.087 0.000 1.153 279 P CA 1.270 64.322 63.100 -0.080 0.000 0.858 279 P CB 0.028 31.666 31.700 -0.103 0.000 0.789 280 V N -0.450 119.404 119.914 -0.102 0.000 2.287 280 V HA -0.221 3.901 4.120 0.004 0.000 0.248 280 V C 2.299 178.352 176.094 -0.069 0.000 1.053 280 V CA 1.656 63.907 62.300 -0.083 0.000 1.027 280 V CB -1.278 30.497 31.823 -0.080 0.000 0.646 280 V HN 0.092 nan 8.190 nan 0.000 0.447 281 L N 0.305 121.478 121.223 -0.082 0.000 2.549 281 L HA -0.065 4.277 4.340 0.004 0.000 0.229 281 L C 1.649 178.485 176.870 -0.056 0.000 1.158 281 L CA 1.082 55.879 54.840 -0.071 0.000 0.842 281 L CB -0.556 41.450 42.059 -0.087 0.000 0.952 281 L HN 0.392 nan 8.230 nan 0.000 0.452 282 N N -0.032 118.635 118.700 -0.056 0.000 2.235 282 N HA 0.047 4.789 4.740 0.004 0.000 0.231 282 N C -0.118 175.368 175.510 -0.040 0.000 1.177 282 N CA -0.129 52.893 53.050 -0.046 0.000 0.874 282 N CB 0.311 38.769 38.487 -0.048 0.000 1.097 282 N HN 0.029 nan 8.380 nan 0.000 0.518 283 Q N -0.865 118.911 119.800 -0.040 0.000 2.475 283 Q HA -0.219 4.123 4.340 0.004 0.000 0.280 283 Q C -1.045 174.934 176.000 -0.034 0.000 1.234 283 Q CA 1.052 56.835 55.803 -0.032 0.000 0.873 283 Q CB -1.549 27.174 28.738 -0.024 0.000 1.256 283 Q HN 0.386 nan 8.270 nan 0.000 0.475 284 K N -0.291 120.082 120.400 -0.046 0.000 2.435 284 K HA 0.777 5.100 4.320 0.004 0.000 0.251 284 K C -0.553 176.004 176.600 -0.072 0.000 0.954 284 K CA -0.237 56.023 56.287 -0.045 0.000 0.820 284 K CB 1.954 34.432 32.500 -0.036 0.000 1.292 284 K HN 0.168 nan 8.250 nan 0.000 0.436 285 S N 0.011 115.673 115.700 -0.062 0.000 2.704 285 S HA 0.306 4.778 4.470 0.004 0.000 0.296 285 S C 0.391 174.985 174.600 -0.011 0.000 1.138 285 S CA -0.634 57.496 58.200 -0.117 0.000 0.875 285 S CB 0.327 63.470 63.200 -0.096 0.000 1.151 285 S HN 0.551 nan 8.310 nan 0.000 0.500 286 Y N 0.674 120.962 120.300 -0.020 0.000 2.384 286 Y HA -0.025 4.527 4.550 0.004 0.000 0.289 286 Y C 2.372 178.252 175.900 -0.033 0.000 1.152 286 Y CA 0.469 58.552 58.100 -0.028 0.000 1.258 286 Y CB -1.227 37.216 38.460 -0.027 0.000 0.979 286 Y HN 0.468 nan 8.280 nan 0.000 0.549 287 V N -0.226 119.753 119.914 0.109 0.000 2.809 287 V HA -0.196 3.926 4.120 0.004 0.000 0.256 287 V C 1.719 177.833 176.094 0.032 0.000 1.080 287 V CA 1.483 63.817 62.300 0.058 0.000 1.102 287 V CB -0.396 31.450 31.823 0.038 0.000 0.705 287 V HN 0.350 nan 8.190 nan 0.000 0.475 288 D N 0.384 120.801 120.400 0.028 0.000 2.350 288 D HA -0.048 4.595 4.640 0.004 0.000 0.216 288 D C 1.809 178.102 176.300 -0.012 0.000 0.968 288 D CA 0.811 54.815 54.000 0.006 0.000 0.894 288 D CB 0.160 40.959 40.800 -0.001 0.000 0.909 288 D HN 0.402 nan 8.370 nan 0.000 0.520 289 L N 0.487 121.704 121.223 -0.009 0.000 2.610 289 L HA 0.013 4.356 4.340 0.004 0.000 0.232 289 L C 2.244 179.046 176.870 -0.113 0.000 1.149 289 L CA -0.063 54.734 54.840 -0.071 0.000 0.872 289 L CB -0.094 41.921 42.059 -0.074 0.000 0.992 289 L HN -0.001 nan 8.230 nan 0.000 0.447 290 I N -0.406 120.133 120.570 -0.052 0.000 2.113 290 I HA -0.204 3.968 4.170 0.004 0.000 0.238 290 I C 0.962 177.059 176.117 -0.034 0.000 1.070 290 I CA 1.298 62.582 61.300 -0.027 0.000 1.332 290 I CB -0.103 37.905 38.000 0.014 0.000 1.044 290 I HN 0.326 nan 8.210 nan 0.000 0.402 291 S N 1.173 116.855 115.700 -0.030 0.000 2.539 291 S HA 0.445 4.917 4.470 0.004 0.000 0.235 291 S C -2.357 172.214 174.600 -0.048 0.000 1.326 291 S CA -1.333 56.848 58.200 -0.031 0.000 1.183 291 S CB 0.779 63.984 63.200 0.008 0.000 1.073 291 S HN -0.012 nan 8.310 nan 0.000 0.480 292 P HA 0.343 nan 4.420 nan 0.000 0.274 292 P C -1.033 176.235 177.300 -0.053 0.000 1.237 292 P CA -0.070 62.986 63.100 -0.072 0.000 0.793 292 P CB 0.647 32.284 31.700 -0.106 0.000 0.977 293 D N 1.159 121.534 120.400 -0.041 0.000 2.472 293 D HA 0.159 4.801 4.640 0.004 0.000 0.234 293 D C 0.046 176.326 176.300 -0.033 0.000 1.088 293 D CA -0.502 53.480 54.000 -0.031 0.000 0.882 293 D CB -0.365 40.421 40.800 -0.024 0.000 1.037 293 D HN 0.144 nan 8.370 nan 0.000 0.520 294 c N 2.931 121.512 118.600 -0.031 0.000 2.626 294 c HA 0.095 4.668 4.570 0.004 0.000 0.266 294 c C 1.962 176.041 174.090 -0.019 0.000 1.317 294 c CA -0.230 56.083 56.329 -0.028 0.000 1.716 294 c CB -0.542 41.954 42.510 -0.024 0.000 1.819 294 c HN 0.608 nan 8.230 nan 0.000 0.578 295 Q N 1.350 121.140 119.800 -0.016 0.000 2.250 295 Q HA 0.198 4.541 4.340 0.004 0.000 0.200 295 Q C 1.307 177.299 176.000 -0.013 0.000 0.941 295 Q CA 0.382 56.179 55.803 -0.011 0.000 0.872 295 Q CB -0.505 28.229 28.738 -0.007 0.000 0.965 295 Q HN 0.614 nan 8.270 nan 0.000 0.480 296 A N 4.489 127.298 122.820 -0.018 0.000 2.567 296 A HA 0.213 4.535 4.320 0.004 0.000 0.240 296 A C -1.800 175.771 177.584 -0.021 0.000 1.053 296 A CA -0.714 51.311 52.037 -0.019 0.000 0.755 296 A CB -0.465 18.521 19.000 -0.023 0.000 0.978 296 A HN 0.038 nan 8.150 nan 0.000 0.507 297 P HA 0.492 nan 4.420 nan 0.000 0.276 297 P C -0.548 176.739 177.300 -0.023 0.000 1.244 297 P CA -0.303 62.786 63.100 -0.018 0.000 0.801 297 P CB 0.939 32.631 31.700 -0.013 0.000 1.006 298 R N -0.094 120.392 120.500 -0.024 0.000 2.888 298 R HA 0.714 5.057 4.340 0.004 0.000 0.266 298 R C -0.615 175.672 176.300 -0.023 0.000 1.020 298 R CA -1.058 55.025 56.100 -0.028 0.000 0.963 298 R CB 1.924 32.201 30.300 -0.039 0.000 1.197 298 R HN 0.519 nan 8.270 nan 0.000 0.481 299 A N 1.752 124.558 122.820 -0.023 0.000 2.362 299 A HA 0.274 4.597 4.320 0.004 0.000 0.276 299 A C -0.483 177.091 177.584 -0.017 0.000 1.153 299 A CA -0.389 51.637 52.037 -0.018 0.000 0.813 299 A CB 0.211 19.201 19.000 -0.017 0.000 1.081 299 A HN 0.542 nan 8.150 nan 0.000 0.507 300 L N 3.520 124.736 121.223 -0.012 0.000 2.477 300 L HA 0.249 4.591 4.340 0.004 0.000 0.272 300 L C -0.183 176.683 176.870 -0.007 0.000 1.157 300 L CA 0.412 55.247 54.840 -0.009 0.000 0.889 300 L CB -0.025 42.032 42.059 -0.004 0.000 1.158 300 L HN 0.612 nan 8.230 nan 0.000 0.473 301 L N 5.644 126.863 121.223 -0.008 0.000 2.349 301 L HA 0.327 4.669 4.340 0.004 0.000 0.275 301 L C 0.235 177.105 176.870 0.001 0.000 1.115 301 L CA -0.014 54.824 54.840 -0.004 0.000 0.820 301 L CB 0.601 42.658 42.059 -0.004 0.000 1.135 301 L HN 0.645 nan 8.230 nan 0.000 0.445 302 E N 3.993 124.194 120.200 0.002 0.000 2.227 302 E HA 0.378 4.730 4.350 0.004 0.000 0.268 302 E C -2.381 174.222 176.600 0.005 0.000 0.907 302 E CA -2.126 54.276 56.400 0.003 0.000 0.786 302 E CB 1.365 31.067 29.700 0.002 0.000 1.191 302 E HN 0.336 nan 8.360 nan 0.000 0.411 303 P HA -0.121 nan 4.420 nan 0.000 0.260 303 P C 0.039 177.342 177.300 0.004 0.000 1.172 303 P CA 0.388 63.490 63.100 0.003 0.000 0.760 303 P CB 0.793 32.492 31.700 -0.001 0.000 0.773 304 A N 5.077 127.901 122.820 0.007 0.000 1.851 304 A HA -0.176 4.147 4.320 0.004 0.000 0.216 304 A C 1.401 178.988 177.584 0.005 0.000 1.195 304 A CA 1.766 53.808 52.037 0.008 0.000 0.622 304 A CB -1.201 17.808 19.000 0.013 0.000 0.831 304 A HN 0.556 nan 8.150 nan 0.000 0.444 305 L N -1.575 119.649 121.223 0.002 0.000 4.089 305 L HA -0.215 4.127 4.340 0.004 0.000 0.408 305 L C 0.613 177.484 176.870 0.001 0.000 1.184 305 L CA 1.893 56.733 54.840 -0.001 0.000 0.947 305 L CB -1.748 40.310 42.059 -0.001 0.000 2.066 305 L HN 0.809 nan 8.230 nan 0.000 0.851 306 E N -2.613 117.589 120.200 0.003 0.000 2.767 306 E HA 0.146 4.498 4.350 0.004 0.000 0.192 306 E C 0.418 177.022 176.600 0.006 0.000 0.938 306 E CA 0.347 56.749 56.400 0.004 0.000 1.312 306 E CB -0.234 29.469 29.700 0.005 0.000 1.072 306 E HN 0.539 nan 8.360 nan 0.000 0.511 307 T N 1.620 116.178 114.554 0.006 0.000 2.500 307 T HA 0.025 4.378 4.350 0.004 0.000 0.241 307 T C -1.857 172.848 174.700 0.009 0.000 1.075 307 T CA -0.820 61.286 62.100 0.009 0.000 1.323 307 T CB -0.765 68.108 68.868 0.008 0.000 1.061 307 T HN -0.033 nan 8.240 nan 0.000 0.498 308 P HA 0.170 nan 4.420 nan 0.000 0.260 308 P C -2.130 175.176 177.300 0.011 0.000 1.172 308 P CA -0.733 62.373 63.100 0.010 0.000 0.760 308 P CB -0.164 31.543 31.700 0.012 0.000 0.773 309 P HA 0.251 nan 4.420 nan 0.000 0.296 309 P C -0.149 177.158 177.300 0.012 0.000 1.306 309 P CA -0.472 62.634 63.100 0.011 0.000 0.818 309 P CB 1.633 33.339 31.700 0.009 0.000 0.969 310 Q N 2.998 122.807 119.800 0.015 0.000 2.013 310 Q HA 0.246 4.588 4.340 0.004 0.000 0.195 310 Q C 1.419 177.428 176.000 0.015 0.000 0.974 310 Q CA 1.427 57.240 55.803 0.016 0.000 0.826 310 Q CB -0.917 27.834 28.738 0.021 0.000 0.895 310 Q HN 0.566 nan 8.270 nan 0.000 0.448 311 A N -0.807 122.023 122.820 0.016 0.000 2.945 311 A HA -0.238 4.084 4.320 0.004 0.000 0.263 311 A C 0.172 177.765 177.584 0.014 0.000 1.293 311 A CA 1.107 53.153 52.037 0.015 0.000 0.944 311 A CB -1.726 17.280 19.000 0.011 0.000 1.093 311 A HN 0.128 nan 8.150 nan 0.000 0.786 312 K N -0.199 120.212 120.400 0.018 0.000 2.098 312 K HA 0.530 4.852 4.320 0.004 0.000 0.257 312 K C 0.220 176.835 176.600 0.025 0.000 0.999 312 K CA -0.331 55.967 56.287 0.018 0.000 0.924 312 K CB 1.312 33.824 32.500 0.020 0.000 1.028 312 K HN 0.231 nan 8.250 nan 0.000 0.466 313 V N 4.864 124.789 119.914 0.018 0.000 2.455 313 V HA 0.101 4.223 4.120 0.004 0.000 0.273 313 V C -1.316 174.805 176.094 0.045 0.000 1.045 313 V CA -1.167 61.145 62.300 0.021 0.000 0.976 313 V CB 0.475 32.289 31.823 -0.014 0.000 0.993 313 V HN 0.747 nan 8.190 nan 0.000 0.475 314 P HA 0.302 nan 4.420 nan 0.000 0.275 314 P C -0.543 176.850 177.300 0.155 0.000 1.266 314 P CA -0.731 62.446 63.100 0.127 0.000 0.793 314 P CB 0.948 32.754 31.700 0.177 0.000 1.074 315 K N -0.175 120.311 120.400 0.143 0.000 2.237 315 K HA 0.330 4.652 4.320 0.004 0.000 0.270 315 K C -0.242 176.567 176.600 0.348 0.000 1.015 315 K CA -0.061 56.328 56.287 0.169 0.000 0.949 315 K CB 0.177 32.733 32.500 0.093 0.000 0.976 315 K HN 0.271 nan 8.250 nan 0.000 0.472 316 F N 2.072 122.016 119.950 -0.010 0.000 2.483 316 F HA 0.468 4.997 4.527 0.004 0.000 0.329 316 F C 0.461 176.254 175.800 -0.012 0.000 1.064 316 F CA -1.461 56.532 58.000 -0.011 0.000 0.986 316 F CB 0.992 39.986 39.000 -0.010 0.000 1.218 316 F HN 0.314 nan 8.300 nan 0.000 0.484 317 I N -0.611 120.001 120.570 0.069 0.000 2.569 317 I HA 0.566 4.738 4.170 0.004 0.000 0.296 317 I C -1.305 174.833 176.117 0.035 0.000 1.028 317 I CA -0.868 60.451 61.300 0.032 0.000 1.082 317 I CB 2.158 40.143 38.000 -0.025 0.000 1.264 317 I HN 0.271 nan 8.210 nan 0.000 0.429 318 D N 5.537 125.960 120.400 0.039 0.000 2.280 318 D HA 0.457 5.100 4.640 0.004 0.000 0.236 318 D C -0.749 175.558 176.300 0.011 0.000 1.082 318 D CA -0.144 53.875 54.000 0.032 0.000 0.834 318 D CB 2.842 43.662 40.800 0.034 0.000 1.100 318 D HN 0.372 nan 8.370 nan 0.000 0.486 319 V N 3.013 122.929 119.914 0.003 0.000 2.735 319 V HA 0.397 4.520 4.120 0.004 0.000 0.310 319 V C -1.407 174.684 176.094 -0.006 0.000 1.061 319 V CA -0.806 61.492 62.300 -0.002 0.000 0.913 319 V CB 2.428 34.245 31.823 -0.009 0.000 1.005 319 V HN 0.299 nan 8.190 nan 0.000 0.428 320 L N 6.170 127.386 121.223 -0.011 0.000 2.272 320 L HA 0.621 4.964 4.340 0.004 0.000 0.289 320 L C -0.666 176.184 176.870 -0.033 0.000 1.032 320 L CA -0.146 54.680 54.840 -0.022 0.000 0.810 320 L CB 1.301 43.345 42.059 -0.025 0.000 1.205 320 L HN 0.716 nan 8.230 nan 0.000 0.422 321 L N 6.220 127.416 121.223 -0.044 0.000 2.282 321 L HA 0.596 4.938 4.340 0.004 0.000 0.288 321 L C -0.519 176.323 176.870 -0.046 0.000 1.033 321 L CA -0.031 54.760 54.840 -0.081 0.000 0.807 321 L CB 0.765 42.717 42.059 -0.178 0.000 1.209 321 L HN 0.762 nan 8.230 nan 0.000 0.423 322 K N 3.981 124.371 120.400 -0.017 0.000 2.435 322 K HA 0.810 5.132 4.320 0.004 0.000 0.251 322 K C -2.007 174.652 176.600 0.099 0.000 0.954 322 K CA -0.913 55.397 56.287 0.039 0.000 0.820 322 K CB 2.231 34.743 32.500 0.020 0.000 1.292 322 K HN 0.331 nan 8.250 nan 0.000 0.436 323 V N 2.125 122.149 119.914 0.183 0.000 2.531 323 V HA 0.489 4.611 4.120 0.004 0.000 0.301 323 V C -0.670 175.562 176.094 0.230 0.000 1.034 323 V CA -0.461 61.980 62.300 0.236 0.000 0.865 323 V CB 1.278 33.279 31.823 0.296 0.000 0.995 323 V HN 1.028 nan 8.190 nan 0.000 0.424 324 S N 2.484 118.330 115.700 0.243 0.000 2.704 324 S HA 0.885 5.357 4.470 0.004 0.000 0.296 324 S C 0.637 175.328 174.600 0.152 0.000 1.138 324 S CA 0.114 58.415 58.200 0.169 0.000 0.875 324 S CB 1.941 65.198 63.200 0.095 0.000 1.151 324 S HN 2.267 nan 8.310 nan 0.000 0.500 325 G N 0.136 108.972 108.800 0.061 0.000 2.176 325 G HA2 -0.165 3.797 3.960 0.004 0.000 0.253 325 G HA3 -0.165 3.797 3.960 0.004 0.000 0.253 325 G C -0.074 174.823 174.900 -0.005 0.000 0.979 325 G CA 0.383 45.468 45.100 -0.025 0.000 0.641 325 G HN 1.831 nan 8.290 nan 0.000 0.530 326 I N -2.910 117.714 120.570 0.088 0.000 2.894 326 I HA 0.860 5.032 4.170 0.004 0.000 0.302 326 I C -0.493 175.684 176.117 0.100 0.000 1.188 326 I CA -1.113 60.250 61.300 0.104 0.000 1.014 326 I CB 2.250 40.370 38.000 0.199 0.000 1.242 326 I HN 0.089 nan 8.210 nan 0.000 0.430 327 S N 4.077 119.824 115.700 0.078 0.000 2.437 327 S HA 0.728 5.200 4.470 0.004 0.000 0.305 327 S C -2.056 172.589 174.600 0.074 0.000 1.109 327 S CA -0.901 57.341 58.200 0.071 0.000 1.099 327 S CB 0.556 63.785 63.200 0.049 0.000 1.004 327 S HN 0.709 nan 8.310 nan 0.000 0.475 328 P HA 0.417 nan 4.420 nan 0.000 0.280 328 P C -0.553 176.827 177.300 0.134 0.000 1.272 328 P CA -0.612 62.546 63.100 0.097 0.000 0.819 328 P CB 0.796 32.554 31.700 0.097 0.000 1.122 329 S N 0.028 115.806 115.700 0.130 0.000 2.614 329 S HA 0.423 4.896 4.470 0.004 0.000 0.265 329 S C -0.722 174.015 174.600 0.228 0.000 1.303 329 S CA -0.354 57.946 58.200 0.165 0.000 1.000 329 S CB 0.363 63.633 63.200 0.115 0.000 0.935 329 S HN 0.600 nan 8.310 nan 0.000 0.551 330 Y N 0.174 120.531 120.300 0.095 0.000 2.492 330 Y HA 0.676 5.228 4.550 0.004 0.000 0.346 330 Y C -0.689 175.263 175.900 0.086 0.000 0.997 330 Y CA -0.936 57.228 58.100 0.106 0.000 1.025 330 Y CB 1.646 40.201 38.460 0.158 0.000 1.263 330 Y HN 0.878 nan 8.280 nan 0.000 0.454 331 R N 2.843 122.990 120.500 -0.588 0.000 2.795 331 R HA 0.497 4.839 4.340 0.004 0.000 0.275 331 R C -2.018 173.905 176.300 -0.628 0.000 0.981 331 R CA -1.111 54.731 56.100 -0.431 0.000 0.917 331 R CB 2.124 32.294 30.300 -0.216 0.000 1.202 331 R HN 0.812 nan 8.270 nan 0.000 0.469 332 H N -0.554 118.284 119.070 -0.386 0.000 2.954 332 H HA 0.323 4.881 4.556 0.004 0.000 0.361 332 H C -1.531 173.712 175.328 -0.143 0.000 1.122 332 H CA -0.268 55.624 56.048 -0.259 0.000 1.217 332 H CB 1.946 31.625 29.762 -0.138 0.000 1.776 332 H HN 0.439 nan 8.280 nan 0.000 0.533 333 S N 4.022 119.594 115.700 -0.214 0.000 2.442 333 S HA 0.581 5.053 4.470 0.004 0.000 0.297 333 S C -0.958 173.674 174.600 0.053 0.000 1.131 333 S CA -0.289 57.868 58.200 -0.071 0.000 1.092 333 S CB 0.014 63.144 63.200 -0.117 0.000 0.998 333 S HN 0.628 nan 8.310 nan 0.000 0.478 334 V N 2.609 122.575 119.914 0.086 0.000 2.760 334 V HA 0.804 4.926 4.120 0.004 0.000 0.309 334 V C -0.565 175.554 176.094 0.041 0.000 1.077 334 V CA -0.652 61.702 62.300 0.091 0.000 0.910 334 V CB 1.745 33.623 31.823 0.092 0.000 1.008 334 V HN 0.701 nan 8.190 nan 0.000 0.424 335 S N 3.812 119.546 115.700 0.056 0.000 2.456 335 S HA 0.866 5.338 4.470 0.004 0.000 0.316 335 S C -0.188 174.393 174.600 -0.032 0.000 1.089 335 S CA -0.383 57.863 58.200 0.077 0.000 1.101 335 S CB 1.282 64.602 63.200 0.200 0.000 0.995 335 S HN 1.683 nan 8.310 nan 0.000 0.468 336 V N 0.701 120.445 119.914 -0.283 0.000 3.130 336 V HA 0.766 4.888 4.120 0.004 0.000 0.310 336 V C -3.262 172.216 176.094 -1.026 0.000 1.158 336 V CA -3.266 58.667 62.300 -0.611 0.000 1.029 336 V CB 1.409 33.054 31.823 -0.297 0.000 1.057 336 V HN 0.463 nan 8.190 nan 0.000 0.436 337 P HA 0.336 nan 4.420 nan 0.000 0.271 337 P C -0.026 177.082 177.300 -0.320 0.000 1.216 337 P CA 0.457 63.102 63.100 -0.759 0.000 0.771 337 P CB 0.474 31.945 31.700 -0.381 0.000 0.864 338 A N 3.475 126.203 122.820 -0.153 0.000 2.587 338 A HA 0.359 4.681 4.320 0.004 0.000 0.235 338 A C 1.600 179.132 177.584 -0.086 0.000 1.044 338 A CA 1.029 53.014 52.037 -0.087 0.000 0.754 338 A CB -1.386 17.601 19.000 -0.022 0.000 0.968 338 A HN 0.891 nan 8.150 nan 0.000 0.509 339 G N 1.336 110.079 108.800 -0.095 0.000 2.194 339 G HA2 -0.196 3.767 3.960 0.004 0.000 0.236 339 G HA3 -0.196 3.767 3.960 0.004 0.000 0.236 339 G C 0.536 175.380 174.900 -0.093 0.000 0.987 339 G CA 0.343 45.392 45.100 -0.085 0.000 0.635 339 G HN 1.242 nan 8.290 nan 0.000 0.520 340 S N 0.954 116.585 115.700 -0.115 0.000 2.562 340 S HA 0.539 5.011 4.470 0.004 0.000 0.281 340 S C 0.912 175.453 174.600 -0.099 0.000 1.333 340 S CA 0.381 58.517 58.200 -0.106 0.000 1.052 340 S CB 1.234 64.352 63.200 -0.136 0.000 0.884 340 S HN 1.459 nan 8.310 nan 0.000 0.506 341 S N 2.639 118.299 115.700 -0.067 0.000 2.652 341 S HA 0.315 4.788 4.470 0.004 0.000 0.270 341 S C 1.069 175.645 174.600 -0.040 0.000 1.243 341 S CA -0.810 57.359 58.200 -0.050 0.000 0.999 341 S CB 0.502 63.694 63.200 -0.013 0.000 0.973 341 S HN 0.519 nan 8.310 nan 0.000 0.544 342 L N 1.149 122.375 121.223 0.005 0.000 2.042 342 L HA -0.055 4.287 4.340 0.004 0.000 0.210 342 L C 2.543 179.355 176.870 -0.096 0.000 1.076 342 L CA 2.329 57.163 54.840 -0.010 0.000 0.749 342 L CB -1.290 40.807 42.059 0.064 0.000 0.893 342 L HN 1.038 nan 8.230 nan 0.000 0.432 343 E N -0.857 119.301 120.200 -0.069 0.000 2.097 343 E HA -0.278 4.074 4.350 0.004 0.000 0.196 343 E C 1.673 178.238 176.600 -0.058 0.000 1.000 343 E CA 1.590 57.938 56.400 -0.087 0.000 0.804 343 E CB -0.067 29.641 29.700 0.013 0.000 0.740 343 E HN 0.572 nan 8.360 nan 0.000 0.454 344 D N 0.294 120.675 120.400 -0.032 0.000 2.117 344 D HA -0.145 4.497 4.640 0.004 0.000 0.197 344 D C 2.032 178.306 176.300 -0.043 0.000 0.987 344 D CA 0.918 54.907 54.000 -0.017 0.000 0.829 344 D CB -0.161 40.622 40.800 -0.028 0.000 0.961 344 D HN 0.322 nan 8.370 nan 0.000 0.460 345 I N 0.599 121.115 120.570 -0.090 0.000 2.315 345 I HA -0.209 3.963 4.170 0.004 0.000 0.248 345 I C 2.384 178.387 176.117 -0.190 0.000 1.117 345 I CA 0.481 61.708 61.300 -0.122 0.000 1.404 345 I CB -0.004 37.917 38.000 -0.131 0.000 1.071 345 I HN -0.015 nan 8.210 nan 0.000 0.419 346 L N 0.333 121.395 121.223 -0.268 0.000 1.994 346 L HA -0.248 4.094 4.340 0.004 0.000 0.208 346 L C 2.540 179.430 176.870 0.033 0.000 1.071 346 L CA 1.693 56.310 54.840 -0.372 0.000 0.745 346 L CB -0.753 40.744 42.059 -0.935 0.000 0.892 346 L HN 0.176 nan 8.230 nan 0.000 0.431 347 K N -0.116 120.373 120.400 0.148 0.000 2.103 347 K HA -0.210 4.113 4.320 0.004 0.000 0.207 347 K C 2.003 178.681 176.600 0.129 0.000 1.048 347 K CA 1.442 57.892 56.287 0.273 0.000 0.930 347 K CB -0.291 32.324 32.500 0.192 0.000 0.716 347 K HN 0.327 nan 8.250 nan 0.000 0.444 348 N N 1.186 119.927 118.700 0.069 0.000 2.039 348 N HA -0.186 4.556 4.740 0.004 0.000 0.193 348 N C 1.787 177.344 175.510 0.079 0.000 1.044 348 N CA 1.750 54.858 53.050 0.098 0.000 0.847 348 N CB -0.099 38.444 38.487 0.094 0.000 1.030 348 N HN 0.154 nan 8.380 nan 0.000 0.422 349 A N 0.908 123.684 122.820 -0.074 0.000 1.940 349 A HA -0.216 4.106 4.320 0.004 0.000 0.219 349 A C 2.224 179.836 177.584 0.048 0.000 1.176 349 A CA 1.699 53.558 52.037 -0.297 0.000 0.631 349 A CB -0.819 17.718 19.000 -0.771 0.000 0.814 349 A HN 0.629 nan 8.150 nan 0.000 0.446 350 Q N -0.986 118.935 119.800 0.202 0.000 2.046 350 Q HA -0.227 4.115 4.340 0.004 0.000 0.200 350 Q C 2.088 178.111 176.000 0.038 0.000 0.975 350 Q CA 1.792 57.703 55.803 0.181 0.000 0.836 350 Q CB -0.120 28.752 28.738 0.224 0.000 0.896 350 Q HN 0.672 nan 8.270 nan 0.000 0.428 351 E N -0.095 120.077 120.200 -0.047 0.000 2.051 351 E HA -0.168 4.184 4.350 0.004 0.000 0.192 351 E C 0.146 176.558 176.600 -0.314 0.000 0.991 351 E CA 1.575 57.821 56.400 -0.256 0.000 0.799 351 E CB 0.024 29.453 29.700 -0.452 0.000 0.748 351 E HN 0.520 nan 8.360 nan 0.000 0.449 352 H N -1.184 117.950 119.070 0.107 0.000 2.507 352 H HA 0.592 5.150 4.556 0.004 0.000 0.281 352 H C 0.021 175.473 175.328 0.207 0.000 1.160 352 H CA -0.109 56.017 56.048 0.131 0.000 0.981 352 H CB 0.889 30.728 29.762 0.127 0.000 1.665 352 H HN 0.242 nan 8.280 nan 0.000 0.554 353 G N -0.526 108.435 108.800 0.268 0.000 2.325 353 G HA2 0.026 3.988 3.960 0.004 0.000 0.295 353 G HA3 0.026 3.988 3.960 0.004 0.000 0.295 353 G C -0.272 174.787 174.900 0.265 0.000 1.274 353 G CA -0.929 44.377 45.100 0.344 0.000 0.857 353 G HN 0.121 nan 8.290 nan 0.000 0.499 354 R N -0.739 119.970 120.500 0.350 0.000 2.320 354 R HA 0.196 4.538 4.340 0.004 0.000 0.211 354 R C 0.100 176.443 176.300 0.072 0.000 0.931 354 R CA -0.131 56.106 56.100 0.229 0.000 1.071 354 R CB -0.171 30.322 30.300 0.323 0.000 1.025 354 R HN 0.311 nan 8.270 nan 0.000 0.495 355 F N 2.217 122.127 119.950 -0.067 0.000 2.371 355 F HA 0.255 4.784 4.527 0.004 0.000 0.329 355 F C 0.453 176.157 175.800 -0.160 0.000 1.107 355 F CA -0.680 57.141 58.000 -0.299 0.000 1.137 355 F CB 0.636 39.506 39.000 -0.217 0.000 1.214 355 F HN -0.078 nan 8.300 nan 0.000 0.536 356 R N 4.536 124.397 120.500 -1.065 0.000 2.680 356 R HA 0.667 5.009 4.340 0.004 0.000 0.269 356 R C -2.272 173.516 176.300 -0.854 0.000 1.026 356 R CA -0.778 54.897 56.100 -0.707 0.000 0.889 356 R CB 1.807 31.858 30.300 -0.414 0.000 1.241 356 R HN 0.704 nan 8.270 nan 0.000 0.463 357 F N -1.112 118.462 119.950 -0.627 0.000 2.693 357 F HA 0.677 5.207 4.527 0.004 0.000 0.309 357 F C -1.681 173.958 175.800 -0.268 0.000 1.129 357 F CA -1.196 56.512 58.000 -0.486 0.000 0.948 357 F CB 1.815 40.595 39.000 -0.368 0.000 1.315 357 F HN 0.541 nan 8.300 nan 0.000 0.447 358 R N 1.057 121.408 120.500 -0.248 0.000 2.621 358 R HA 0.686 5.028 4.340 0.004 0.000 0.284 358 R C -1.280 175.000 176.300 -0.034 0.000 0.998 358 R CA -0.804 55.151 56.100 -0.242 0.000 0.895 358 R CB 2.523 32.720 30.300 -0.172 0.000 1.195 358 R HN 0.993 nan 8.270 nan 0.000 0.450 359 T N -0.812 113.737 114.554 -0.008 0.000 2.924 359 T HA 0.476 4.828 4.350 0.004 0.000 0.291 359 T C -0.529 174.214 174.700 0.072 0.000 1.045 359 T CA -0.955 61.192 62.100 0.078 0.000 1.015 359 T CB 2.061 71.025 68.868 0.160 0.000 1.103 359 T HN 0.602 nan 8.240 nan 0.000 0.496 360 Q N 1.108 120.990 119.800 0.138 0.000 2.413 360 Q HA 0.721 5.064 4.340 0.004 0.000 0.276 360 Q C -0.622 175.479 176.000 0.167 0.000 1.099 360 Q CA -1.492 54.394 55.803 0.138 0.000 0.814 360 Q CB 2.002 30.823 28.738 0.139 0.000 1.379 360 Q HN 0.949 nan 8.270 nan 0.000 0.436 361 A N 1.498 124.385 122.820 0.112 0.000 2.483 361 A HA 0.468 4.790 4.320 0.004 0.000 0.238 361 A C 0.009 177.642 177.584 0.081 0.000 1.070 361 A CA 0.570 52.666 52.037 0.098 0.000 0.770 361 A CB 0.027 19.070 19.000 0.071 0.000 1.008 361 A HN 0.939 nan 8.150 nan 0.000 0.497 362 S N 0.767 116.504 115.700 0.061 0.000 2.625 362 S HA 0.484 4.956 4.470 0.004 0.000 0.271 362 S C 0.290 174.888 174.600 -0.003 0.000 1.161 362 S CA -0.599 57.604 58.200 0.004 0.000 0.820 362 S CB 0.353 63.525 63.200 -0.046 0.000 1.137 362 S HN 0.594 nan 8.310 nan 0.000 0.470 363 L N 1.046 122.254 121.223 -0.024 0.000 2.456 363 L HA 0.062 4.404 4.340 0.004 0.000 0.224 363 L C 1.751 178.575 176.870 -0.077 0.000 1.148 363 L CA 0.730 55.553 54.840 -0.028 0.000 0.825 363 L CB -0.572 41.488 42.059 0.002 0.000 0.937 363 L HN 0.702 nan 8.230 nan 0.000 0.450 364 S N -0.642 115.012 115.700 -0.076 0.000 2.556 364 S HA 0.383 4.855 4.470 0.004 0.000 0.216 364 S C 0.887 175.447 174.600 -0.066 0.000 0.970 364 S CA 0.461 58.606 58.200 -0.091 0.000 0.912 364 S CB 0.519 63.663 63.200 -0.093 0.000 0.790 364 S HN 0.665 nan 8.310 nan 0.000 0.504 365 G N 2.153 110.932 108.800 -0.034 0.000 2.548 365 G HA2 -0.127 3.835 3.960 0.004 0.000 0.208 365 G HA3 -0.127 3.835 3.960 0.004 0.000 0.208 365 G C -3.346 171.614 174.900 0.100 0.000 1.308 365 G CA -1.299 43.821 45.100 0.033 0.000 0.924 365 G HN 0.125 nan 8.290 nan 0.000 0.540 366 P HA 0.406 nan 4.420 nan 0.000 0.264 366 P C -0.690 176.734 177.300 0.207 0.000 1.229 366 P CA 0.149 63.348 63.100 0.165 0.000 0.780 366 P CB 0.176 31.969 31.700 0.156 0.000 0.808 367 F N 5.798 125.785 119.950 0.061 0.000 2.391 367 F HA 0.339 4.868 4.527 0.004 0.000 0.359 367 F C -0.282 175.582 175.800 0.107 0.000 1.122 367 F CA -1.577 56.460 58.000 0.062 0.000 1.120 367 F CB 0.463 39.487 39.000 0.040 0.000 1.142 367 F HN 0.077 nan 8.300 nan 0.000 0.483 368 L N 7.121 128.169 121.223 -0.291 0.000 2.597 368 L HA 0.148 4.490 4.340 0.004 0.000 0.271 368 L C 1.049 177.672 176.870 -0.411 0.000 1.157 368 L CA 0.898 55.593 54.840 -0.241 0.000 0.928 368 L CB 0.063 42.030 42.059 -0.154 0.000 1.216 368 L HN 0.862 nan 8.230 nan 0.000 0.481 369 T N -0.276 114.173 114.554 -0.175 0.000 3.015 369 T HA 0.231 4.584 4.350 0.004 0.000 0.250 369 T C 0.707 175.510 174.700 0.172 0.000 1.057 369 T CA 0.407 62.499 62.100 -0.014 0.000 1.066 369 T CB 0.030 68.941 68.868 0.071 0.000 0.959 369 T HN 0.521 nan 8.240 nan 0.000 0.488 370 S N 0.022 115.718 115.700 -0.007 0.000 2.543 370 S HA 0.637 5.109 4.470 0.004 0.000 0.271 370 S C -1.808 172.558 174.600 -0.390 0.000 1.148 370 S CA -0.577 57.600 58.200 -0.038 0.000 0.914 370 S CB 1.900 65.092 63.200 -0.012 0.000 1.096 370 S HN 0.203 nan 8.310 nan 0.000 0.471 371 V N 5.535 125.098 119.914 -0.586 0.000 2.577 371 V HA 0.543 4.665 4.120 0.004 0.000 0.303 371 V C 0.216 176.035 176.094 -0.458 0.000 1.042 371 V CA -0.765 61.071 62.300 -0.773 0.000 0.872 371 V CB 1.335 32.284 31.823 -1.456 0.000 0.998 371 V HN 1.081 nan 8.190 nan 0.000 0.423 372 L N 4.512 125.420 121.223 -0.524 0.000 3.839 372 L HA -0.267 4.076 4.340 0.004 0.000 0.416 372 L C 1.402 178.154 176.870 -0.196 0.000 1.195 372 L CA 0.944 55.554 54.840 -0.383 0.000 0.946 372 L CB -1.249 40.629 42.059 -0.301 0.000 1.891 372 L HN 1.286 nan 8.230 nan 0.000 0.963 373 G N -1.343 107.350 108.800 -0.179 0.000 2.179 373 G HA2 -0.303 3.659 3.960 0.004 0.000 0.260 373 G HA3 -0.303 3.659 3.960 0.004 0.000 0.260 373 G C 0.279 175.173 174.900 -0.009 0.000 0.977 373 G CA 0.273 45.317 45.100 -0.093 0.000 0.641 373 G HN 0.229 nan 8.290 nan 0.000 0.533 374 R N 0.832 121.363 120.500 0.051 0.000 2.239 374 R HA 0.417 4.759 4.340 0.004 0.000 0.332 374 R C 0.119 176.604 176.300 0.308 0.000 0.988 374 R CA -0.523 55.687 56.100 0.182 0.000 0.859 374 R CB 0.859 31.327 30.300 0.280 0.000 1.148 374 R HN 0.467 nan 8.270 nan 0.000 0.482 375 K N 2.078 122.603 120.400 0.209 0.000 2.201 375 K HA 0.401 4.724 4.320 0.004 0.000 0.278 375 K C -0.566 176.162 176.600 0.212 0.000 1.027 375 K CA -0.433 55.994 56.287 0.233 0.000 0.909 375 K CB 1.165 33.739 32.500 0.123 0.000 1.062 375 K HN 0.570 nan 8.250 nan 0.000 0.465 376 A N 3.528 126.492 122.820 0.240 0.000 2.492 376 A HA 0.306 4.628 4.320 0.004 0.000 0.254 376 A C 0.581 178.228 177.584 0.104 0.000 1.091 376 A CA 0.313 52.389 52.037 0.064 0.000 0.768 376 A CB 0.265 19.281 19.000 0.026 0.000 1.028 376 A HN 0.969 nan 8.150 nan 0.000 0.498 377 G N 0.920 109.758 108.800 0.062 0.000 2.783 377 G HA2 0.334 4.296 3.960 0.004 0.000 0.182 377 G HA3 0.334 4.296 3.960 0.004 0.000 0.182 377 G C 0.867 175.822 174.900 0.092 0.000 1.516 377 G CA 0.661 45.803 45.100 0.069 0.000 1.079 377 G HN 0.740 nan 8.290 nan 0.000 0.573 378 E N -0.001 120.230 120.200 0.051 0.000 2.005 378 E HA -0.075 4.277 4.350 0.004 0.000 0.198 378 E C 1.934 178.542 176.600 0.013 0.000 1.010 378 E CA 1.265 57.684 56.400 0.032 0.000 0.825 378 E CB -0.084 29.608 29.700 -0.013 0.000 0.769 378 E HN 0.351 nan 8.360 nan 0.000 0.456 379 R N 0.581 121.043 120.500 -0.064 0.000 2.831 379 R HA 0.249 4.591 4.340 0.004 0.000 0.337 379 R C -0.516 175.870 176.300 0.143 0.000 1.200 379 R CA -0.094 55.889 56.100 -0.196 0.000 1.088 379 R CB 0.439 30.398 30.300 -0.568 0.000 1.397 379 R HN 0.240 nan 8.270 nan 0.000 0.581 380 E N 0.641 121.002 120.200 0.267 0.000 2.235 380 E HA 0.467 4.820 4.350 0.004 0.000 0.265 380 E C -0.805 176.050 176.600 0.426 0.000 0.940 380 E CA -0.899 55.649 56.400 0.247 0.000 0.819 380 E CB 1.754 31.448 29.700 -0.011 0.000 1.206 380 E HN 0.020 nan 8.360 nan 0.000 0.409 381 F N -2.135 117.824 119.950 0.014 0.000 2.678 381 F HA 0.452 4.981 4.527 0.004 0.000 0.308 381 F C -1.939 173.720 175.800 -0.234 0.000 1.118 381 F CA -1.486 56.480 58.000 -0.057 0.000 0.959 381 F CB 0.577 39.589 39.000 0.020 0.000 1.305 381 F HN 0.411 nan 8.300 nan 0.000 0.443 382 W N 3.404 124.670 121.300 -0.057 0.000 2.546 382 W HA 0.387 5.050 4.660 0.005 0.000 0.323 382 W C 0.306 176.747 176.519 -0.131 0.000 1.272 382 W CA 0.085 57.332 57.345 -0.163 0.000 1.404 382 W CB 0.760 30.151 29.460 -0.114 0.000 1.411 382 W HN 0.656 nan 8.180 nan 0.000 0.480 383 Q N 2.288 121.971 119.800 -0.195 0.000 2.259 383 Q HA 0.472 4.814 4.340 0.004 0.000 0.249 383 Q C -0.896 175.143 176.000 0.066 0.000 0.914 383 Q CA -0.426 55.342 55.803 -0.058 0.000 0.904 383 Q CB 1.228 29.794 28.738 -0.286 0.000 1.213 383 Q HN 0.295 nan 8.270 nan 0.000 0.428 384 V N 5.119 125.076 119.914 0.072 0.000 2.417 384 V HA 0.486 4.609 4.120 0.004 0.000 0.291 384 V C -0.796 175.264 176.094 -0.057 0.000 1.024 384 V CA -0.674 61.624 62.300 -0.004 0.000 0.861 384 V CB 1.256 33.055 31.823 -0.039 0.000 0.985 384 V HN 0.637 nan 8.190 nan 0.000 0.436 385 L N 4.008 125.188 121.223 -0.073 0.000 2.393 385 L HA 0.666 5.008 4.340 0.004 0.000 0.260 385 L C -0.220 176.586 176.870 -0.107 0.000 1.002 385 L CA -0.612 54.176 54.840 -0.086 0.000 0.818 385 L CB 1.868 43.903 42.059 -0.039 0.000 1.369 385 L HN 0.597 nan 8.230 nan 0.000 0.412 386 R N 0.644 121.078 120.500 -0.110 0.000 2.346 386 R HA 0.347 4.690 4.340 0.004 0.000 0.311 386 R C -1.043 175.239 176.300 -0.031 0.000 0.983 386 R CA -0.677 55.381 56.100 -0.071 0.000 0.880 386 R CB 1.172 31.434 30.300 -0.064 0.000 1.100 386 R HN 0.632 nan 8.270 nan 0.000 0.453 387 D N 4.680 125.071 120.400 -0.014 0.000 2.389 387 D HA 0.189 4.832 4.640 0.004 0.000 0.247 387 D C -2.107 174.193 176.300 0.001 0.000 1.128 387 D CA -1.142 52.855 54.000 -0.005 0.000 0.884 387 D CB 1.293 42.092 40.800 -0.002 0.000 1.194 387 D HN 0.350 nan 8.370 nan 0.000 0.441 388 P HA 0.277 nan 4.420 nan 0.000 0.301 388 P C -0.515 176.786 177.300 0.001 0.000 1.348 388 P CA -0.401 62.700 63.100 0.002 0.000 0.826 388 P CB 0.961 32.664 31.700 0.005 0.000 0.945 389 D N 0.607 121.006 120.400 -0.001 0.000 2.811 389 D HA -0.103 4.540 4.640 0.004 0.000 0.231 389 D C -0.639 175.661 176.300 -0.000 0.000 1.157 389 D CA 1.196 55.196 54.000 0.000 0.000 0.716 389 D CB -0.738 40.066 40.800 0.006 0.000 1.077 389 D HN 0.364 nan 8.370 nan 0.000 0.428 390 T N 1.604 116.152 114.554 -0.010 0.000 2.781 390 T HA 0.380 4.733 4.350 0.004 0.000 0.305 390 T C -2.368 172.313 174.700 -0.033 0.000 1.001 390 T CA -1.119 60.973 62.100 -0.012 0.000 0.950 390 T CB 1.900 70.762 68.868 -0.010 0.000 0.955 390 T HN -0.066 nan 8.240 nan 0.000 0.471 391 P HA 0.157 nan 4.420 nan 0.000 0.268 391 P C 0.083 177.346 177.300 -0.062 0.000 1.204 391 P CA -0.383 62.702 63.100 -0.025 0.000 0.768 391 P CB 0.486 32.197 31.700 0.018 0.000 0.842 392 L N 2.913 124.061 121.223 -0.125 0.000 2.473 392 L HA 0.071 4.413 4.340 0.004 0.000 0.268 392 L C 1.451 178.268 176.870 -0.090 0.000 1.215 392 L CA 0.335 55.057 54.840 -0.197 0.000 0.823 392 L CB -0.033 41.796 42.059 -0.383 0.000 1.099 392 L HN 0.433 nan 8.230 nan 0.000 0.483 393 Q N 0.519 120.291 119.800 -0.047 0.000 2.179 393 Q HA 0.234 4.577 4.340 0.004 0.000 0.213 393 Q C -0.711 175.222 176.000 -0.110 0.000 0.833 393 Q CA -0.025 55.778 55.803 0.000 0.000 0.990 393 Q CB 1.080 29.901 28.738 0.139 0.000 1.132 393 Q HN 0.570 nan 8.270 nan 0.000 0.493 394 Q N -0.836 118.909 119.800 -0.091 0.000 2.379 394 Q HA 0.510 4.852 4.340 0.004 0.000 0.278 394 Q C -0.419 175.551 176.000 -0.049 0.000 1.068 394 Q CA -0.733 55.003 55.803 -0.111 0.000 0.816 394 Q CB 2.080 30.840 28.738 0.037 0.000 1.387 394 Q HN 0.236 nan 8.270 nan 0.000 0.413 395 G N 0.562 109.335 108.800 -0.044 0.000 2.588 395 G HA2 0.257 4.220 3.960 0.004 0.000 0.278 395 G HA3 0.257 4.220 3.960 0.004 0.000 0.278 395 G C 0.955 175.879 174.900 0.041 0.000 1.307 395 G CA -0.347 44.757 45.100 0.006 0.000 1.016 395 G HN 0.801 nan 8.290 nan 0.000 0.503 396 I N -2.400 118.190 120.570 0.034 0.000 2.264 396 I HA -0.076 4.096 4.170 0.004 0.000 0.248 396 I C 2.424 178.568 176.117 0.044 0.000 1.111 396 I CA 1.850 63.163 61.300 0.023 0.000 1.382 396 I CB -0.279 37.699 38.000 -0.037 0.000 1.060 396 I HN 0.315 nan 8.210 nan 0.000 0.418 397 A N 0.791 123.643 122.820 0.054 0.000 2.016 397 A HA -0.087 4.235 4.320 0.004 0.000 0.217 397 A C 1.874 179.491 177.584 0.055 0.000 1.162 397 A CA 1.539 53.613 52.037 0.063 0.000 0.662 397 A CB -0.388 18.665 19.000 0.089 0.000 0.812 397 A HN 0.554 nan 8.150 nan 0.000 0.450 398 D N -2.452 117.978 120.400 0.050 0.000 2.380 398 D HA 0.056 4.699 4.640 0.004 0.000 0.212 398 D C -0.102 176.223 176.300 0.042 0.000 1.021 398 D CA 0.100 54.121 54.000 0.035 0.000 0.884 398 D CB -0.068 40.732 40.800 0.000 0.000 1.001 398 D HN 0.444 nan 8.370 nan 0.000 0.506 399 Y N 3.410 123.688 120.300 -0.036 0.000 2.537 399 Y HA 0.104 4.656 4.550 0.004 0.000 0.339 399 Y C 0.108 175.989 175.900 -0.032 0.000 1.066 399 Y CA -0.305 57.774 58.100 -0.034 0.000 1.357 399 Y CB 0.243 38.679 38.460 -0.040 0.000 1.175 399 Y HN -0.312 nan 8.280 nan 0.000 0.525 400 R N 8.037 128.157 120.500 -0.633 0.000 2.247 400 R HA 0.314 4.656 4.340 0.004 0.000 0.329 400 R C -2.677 173.173 176.300 -0.749 0.000 1.014 400 R CA -1.908 53.898 56.100 -0.489 0.000 0.907 400 R CB 0.457 30.596 30.300 -0.268 0.000 1.146 400 R HN 0.510 nan 8.270 nan 0.000 0.499 401 P HA -0.028 nan 4.420 nan 0.000 0.268 401 P C -0.318 176.881 177.300 -0.167 0.000 1.208 401 P CA 0.063 63.013 63.100 -0.249 0.000 0.777 401 P CB 0.660 32.373 31.700 0.022 0.000 0.875 402 K N 1.426 121.788 120.400 -0.063 0.000 2.106 402 K HA 0.267 4.589 4.320 0.004 0.000 0.246 402 K C -0.266 176.330 176.600 -0.008 0.000 0.987 402 K CA -0.747 55.517 56.287 -0.038 0.000 0.904 402 K CB 0.617 33.111 32.500 -0.010 0.000 1.071 402 K HN 0.412 nan 8.250 nan 0.000 0.453 403 D N -0.265 120.131 120.400 -0.006 0.000 2.458 403 D HA 0.173 4.815 4.640 0.004 0.000 0.243 403 D C 1.054 177.362 176.300 0.012 0.000 1.146 403 D CA 1.876 55.880 54.000 0.006 0.000 0.877 403 D CB 0.363 41.170 40.800 0.012 0.000 1.176 403 D HN 0.690 nan 8.370 nan 0.000 0.461 404 G N 3.214 112.022 108.800 0.013 0.000 2.241 404 G HA2 -0.268 3.695 3.960 0.004 0.000 0.244 404 G HA3 -0.268 3.695 3.960 0.004 0.000 0.244 404 G C 0.375 175.284 174.900 0.014 0.000 0.998 404 G CA 0.169 45.276 45.100 0.012 0.000 0.621 404 G HN 0.580 nan 8.290 nan 0.000 0.519 405 E N 1.149 121.362 120.200 0.023 0.000 2.415 405 E HA 0.394 4.746 4.350 0.004 0.000 0.262 405 E C -0.130 176.482 176.600 0.019 0.000 1.038 405 E CA 0.718 57.138 56.400 0.033 0.000 0.921 405 E CB 0.436 30.178 29.700 0.070 0.000 0.950 405 E HN 0.161 nan 8.360 nan 0.000 0.438 406 T N 3.905 118.467 114.554 0.012 0.000 2.758 406 T HA 0.339 4.691 4.350 0.004 0.000 0.285 406 T C -0.230 174.467 174.700 -0.005 0.000 0.981 406 T CA -0.635 61.464 62.100 -0.001 0.000 0.965 406 T CB 0.356 69.221 68.868 -0.005 0.000 0.927 406 T HN 0.200 nan 8.240 nan 0.000 0.448 407 I N 3.174 123.734 120.570 -0.015 0.000 2.354 407 I HA 0.391 4.563 4.170 0.004 0.000 0.292 407 I C 0.440 176.534 176.117 -0.038 0.000 0.989 407 I CA -0.808 60.472 61.300 -0.034 0.000 1.188 407 I CB 1.473 39.453 38.000 -0.032 0.000 1.342 407 I HN 0.683 nan 8.210 nan 0.000 0.457 408 E N 6.908 127.089 120.200 -0.030 0.000 2.158 408 E HA 0.484 4.837 4.350 0.004 0.000 0.271 408 E C -1.395 175.222 176.600 0.027 0.000 0.911 408 E CA -0.656 55.747 56.400 0.005 0.000 0.767 408 E CB 1.417 31.125 29.700 0.013 0.000 1.120 408 E HN 0.485 nan 8.360 nan 0.000 0.405 409 L N 5.349 126.616 121.223 0.073 0.000 2.259 409 L HA 0.475 4.818 4.340 0.004 0.000 0.288 409 L C 0.312 177.402 176.870 0.368 0.000 1.051 409 L CA -0.421 54.520 54.840 0.169 0.000 0.824 409 L CB 0.710 42.795 42.059 0.043 0.000 1.206 409 L HN 0.330 nan 8.230 nan 0.000 0.429 410 R N 3.449 124.115 120.500 0.276 0.000 2.343 410 R HA 0.414 4.756 4.340 0.004 0.000 0.320 410 R C -1.017 175.178 176.300 -0.175 0.000 0.956 410 R CA -0.993 55.175 56.100 0.114 0.000 0.836 410 R CB 1.554 31.846 30.300 -0.013 0.000 1.151 410 R HN 0.431 nan 8.270 nan 0.000 0.450 411 L N 6.825 127.733 121.223 -0.525 0.000 2.385 411 L HA 0.209 4.551 4.340 0.004 0.000 0.281 411 L C -0.634 175.898 176.870 -0.564 0.000 1.106 411 L CA 0.114 54.344 54.840 -1.016 0.000 0.856 411 L CB 1.009 42.331 42.059 -1.229 0.000 1.186 411 L HN 0.442 nan 8.230 nan 0.000 0.453 412 V N 2.191 121.743 119.914 -0.603 0.000 2.960 412 V HA 0.959 5.081 4.120 0.004 0.000 0.315 412 V C 0.195 176.168 176.094 -0.202 0.000 1.087 412 V CA -0.247 61.822 62.300 -0.384 0.000 0.982 412 V CB 1.617 33.199 31.823 -0.401 0.000 1.039 412 V HN 0.809 nan 8.190 nan 0.000 0.437 413 G N 2.916 111.691 108.800 -0.042 0.000 2.716 413 G HA2 0.520 4.482 3.960 0.004 0.000 0.333 413 G HA3 0.520 4.482 3.960 0.004 0.000 0.333 413 G C -0.919 174.088 174.900 0.178 0.000 1.168 413 G CA -0.481 44.653 45.100 0.056 0.000 1.064 413 G HN 1.226 nan 8.290 nan 0.000 0.479 414 W N 0.000 121.341 121.300 0.069 0.000 2.388 414 W HA 0.000 4.662 4.660 0.004 0.000 0.303 414 W CA 0.000 57.406 57.345 0.102 0.000 1.226 414 W CB 0.000 29.613 29.460 0.255 0.000 1.126 414 W HN 0.000 nan 8.180 nan 0.000 0.535