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 1k47_1_B DATA FIRST_RESID 2 DATA SEQUENCE IAVKTCGKLY WAGEYAILEP GQLALIKDIP IYXRAEIAFS DSYRIYSDXX DATA SEQUENCE XXXXXXXXNP DYSLIQETIA LXGDFLAVRG QNLRPFSLAI YGKXEREGKK DATA SEQUENCE FGLGSSGSVV VLVVKALLAL YNLSVDQNLL FKLTSAVLLK RGDNGSXGDL DATA SEQUENCE ACIAAEDLVL YQSFDRQKVA AWLEEENLAT VLERDWGFSI SQVKPTLECD DATA SEQUENCE FLVGWTKEVA VSSHXVQQIK QNINQNFLTS SKETVVSLVE ALEQGKSEKI DATA SEQUENCE IEQVEVASKL LEGLSTDIYT PLLRQLKEAS QDLQAVAKSS GAGGGDCGIA DATA SEQUENCE LSFDAQSTKT LKNRWADLGI ELLYQERIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.115 176.117 -0.003 0.000 1.063 2 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 2 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 3 A N 4.589 127.405 122.820 -0.007 0.000 2.342 3 A HA 0.978 5.298 4.320 0.000 0.000 0.323 3 A C -0.773 176.783 177.584 -0.047 0.000 1.125 3 A CA -0.601 51.431 52.037 -0.009 0.000 0.785 3 A CB 1.668 20.675 19.000 0.013 0.000 1.221 3 A HN 0.988 nan 8.150 nan 0.000 0.463 4 V N -0.742 119.128 119.914 -0.073 0.000 3.078 4 V HA 0.810 4.930 4.120 0.000 0.000 0.311 4 V C -0.872 175.145 176.094 -0.129 0.000 1.138 4 V CA -1.070 61.175 62.300 -0.092 0.000 1.007 4 V CB 1.837 33.617 31.823 -0.072 0.000 1.045 4 V HN 0.886 nan 8.190 nan 0.000 0.432 5 K N 0.660 120.981 120.400 -0.132 0.000 2.395 5 K HA 0.840 5.160 4.320 0.000 0.000 0.247 5 K C -1.146 175.451 176.600 -0.004 0.000 0.973 5 K CA -0.723 55.485 56.287 -0.132 0.000 0.828 5 K CB 2.476 34.745 32.500 -0.386 0.000 1.272 5 K HN 0.848 nan 8.250 nan 0.000 0.439 6 T N 0.710 115.341 114.554 0.127 0.000 2.952 6 T HA 0.318 4.669 4.350 0.000 0.000 0.305 6 T C -0.337 174.482 174.700 0.198 0.000 1.064 6 T CA -0.685 61.490 62.100 0.124 0.000 1.008 6 T CB 0.689 69.570 68.868 0.022 0.000 1.078 6 T HN 0.857 nan 8.240 nan 0.000 0.459 7 C N 1.558 120.902 119.300 0.073 0.000 2.534 7 C HA 1.057 5.517 4.460 0.000 0.000 0.398 7 C C 1.180 176.078 174.990 -0.153 0.000 1.609 7 C CA -0.395 58.516 59.018 -0.178 0.000 1.916 7 C CB -0.129 27.462 27.740 -0.249 0.000 1.954 7 C HN 0.973 nan 8.230 nan 0.000 0.508 8 G N -0.023 108.649 108.800 -0.213 0.000 2.887 8 G HA2 0.778 4.738 3.960 0.000 0.000 0.277 8 G HA3 0.778 4.738 3.960 0.000 0.000 0.277 8 G C -1.239 173.580 174.900 -0.135 0.000 1.346 8 G CA -0.667 44.347 45.100 -0.142 0.000 1.058 8 G HN 1.174 nan 8.290 nan 0.000 0.535 9 K N -1.682 118.667 120.400 -0.085 0.000 2.551 9 K HA 0.718 5.038 4.320 0.000 0.000 0.269 9 K C -1.724 174.883 176.600 0.012 0.000 0.949 9 K CA -0.711 55.527 56.287 -0.081 0.000 0.849 9 K CB 1.585 34.012 32.500 -0.122 0.000 1.411 9 K HN 0.392 nan 8.250 nan 0.000 0.432 10 L N 2.478 123.726 121.223 0.042 0.000 2.470 10 L HA 0.457 4.797 4.340 0.000 0.000 0.268 10 L C -1.119 175.881 176.870 0.217 0.000 0.964 10 L CA -1.100 53.864 54.840 0.207 0.000 0.839 10 L CB 1.602 43.869 42.059 0.346 0.000 1.276 10 L HN 0.625 nan 8.230 nan 0.000 0.403 11 Y N 1.367 121.763 120.300 0.161 0.000 2.497 11 Y HA -0.059 4.491 4.550 0.000 0.000 0.334 11 Y C 0.257 176.397 175.900 0.399 0.000 1.199 11 Y CA 0.706 58.916 58.100 0.182 0.000 1.425 11 Y CB 0.714 39.252 38.460 0.130 0.000 1.291 11 Y HN 0.569 nan 8.280 nan 0.000 0.562 12 W N 1.167 122.576 121.300 0.182 0.000 2.842 12 W HA 0.547 5.207 4.660 0.000 0.000 0.267 12 W C -0.115 176.516 176.519 0.187 0.000 1.219 12 W CA 0.368 57.811 57.345 0.163 0.000 1.458 12 W CB 0.161 29.667 29.460 0.077 0.000 1.006 12 W HN 0.496 nan 8.180 nan 0.000 0.603 13 A N -1.476 121.605 122.820 0.436 0.000 2.590 13 A HA 0.545 4.865 4.320 0.000 0.000 0.294 13 A C 0.402 178.179 177.584 0.320 0.000 1.046 13 A CA 0.086 52.318 52.037 0.325 0.000 0.684 13 A CB 0.329 19.483 19.000 0.257 0.000 1.279 13 A HN 0.639 nan 8.150 nan 0.000 0.415 14 G N 0.221 109.173 108.800 0.253 0.000 2.184 14 G HA2 -0.084 3.876 3.960 0.000 0.000 0.206 14 G HA3 -0.084 3.876 3.960 0.000 0.000 0.206 14 G C -0.106 174.915 174.900 0.202 0.000 0.995 14 G CA 0.299 45.527 45.100 0.214 0.000 0.651 14 G HN 1.058 nan 8.290 nan 0.000 0.511 15 E N -0.620 119.680 120.200 0.166 0.000 2.502 15 E HA 0.408 4.758 4.350 0.000 0.000 0.261 15 E C 0.990 177.707 176.600 0.194 0.000 0.974 15 E CA 0.658 57.025 56.400 -0.056 0.000 0.936 15 E CB 0.075 29.738 29.700 -0.062 0.000 0.926 15 E HN 0.540 nan 8.360 nan 0.000 0.459 16 Y N 0.100 120.422 120.300 0.037 0.000 2.760 16 Y HA -0.441 4.109 4.550 0.000 0.000 0.484 16 Y C 1.969 177.983 175.900 0.190 0.000 1.172 16 Y CA 1.555 59.730 58.100 0.126 0.000 2.808 16 Y CB -1.755 36.818 38.460 0.187 0.000 0.948 16 Y HN 0.596 nan 8.280 nan 0.000 0.551 17 A N 0.212 123.252 122.820 0.367 0.000 1.908 17 A HA -0.200 4.120 4.320 0.000 0.000 0.218 17 A C 1.915 179.561 177.584 0.104 0.000 1.181 17 A CA 2.034 54.159 52.037 0.147 0.000 0.627 17 A CB -0.789 18.125 19.000 -0.142 0.000 0.818 17 A HN 0.586 nan 8.150 nan 0.000 0.445 18 I N 0.075 120.713 120.570 0.113 0.000 2.502 18 I HA -0.207 3.964 4.170 0.000 0.000 0.258 18 I C 1.830 178.005 176.117 0.097 0.000 1.172 18 I CA 1.008 62.384 61.300 0.127 0.000 1.430 18 I CB -0.275 37.870 38.000 0.242 0.000 1.086 18 I HN 0.355 nan 8.210 nan 0.000 0.440 19 L N -0.208 121.059 121.223 0.075 0.000 2.456 19 L HA -0.065 4.276 4.340 0.000 0.000 0.224 19 L C 0.732 177.613 176.870 0.020 0.000 1.148 19 L CA 0.273 55.136 54.840 0.038 0.000 0.825 19 L CB -0.590 41.496 42.059 0.046 0.000 0.937 19 L HN 0.198 nan 8.230 nan 0.000 0.450 20 E N 0.918 121.140 120.200 0.036 0.000 2.146 20 E HA 0.240 4.590 4.350 0.000 0.000 0.282 20 E C -2.342 174.257 176.600 -0.002 0.000 0.989 20 E CA -2.737 53.674 56.400 0.018 0.000 0.799 20 E CB 0.956 30.677 29.700 0.035 0.000 1.088 20 E HN -0.160 nan 8.360 nan 0.000 0.397 21 P HA 0.026 nan 4.420 nan 0.000 0.261 21 P C 0.442 177.744 177.300 0.003 0.000 1.173 21 P CA 1.422 64.517 63.100 -0.008 0.000 0.760 21 P CB 0.613 32.310 31.700 -0.005 0.000 0.783 22 G N 0.825 109.626 108.800 0.001 0.000 2.195 22 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 22 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 22 G C 0.339 175.223 174.900 -0.026 0.000 0.984 22 G CA -0.327 44.769 45.100 -0.008 0.000 0.633 22 G HN 0.510 nan 8.290 nan 0.000 0.525 23 Q N -0.353 119.431 119.800 -0.027 0.000 2.316 23 Q HA 0.721 5.062 4.340 0.000 0.000 0.215 23 Q C 0.681 176.660 176.000 -0.034 0.000 1.020 23 Q CA -0.023 55.767 55.803 -0.022 0.000 0.970 23 Q CB 0.899 29.636 28.738 -0.001 0.000 1.187 23 Q HN 0.493 nan 8.270 nan 0.000 0.546 24 L N -0.195 121.024 121.223 -0.006 0.000 2.341 24 L HA 0.839 5.179 4.340 0.000 0.000 0.267 24 L C -0.679 176.242 176.870 0.086 0.000 1.009 24 L CA -0.928 53.921 54.840 0.015 0.000 0.819 24 L CB 2.055 44.119 42.059 0.008 0.000 1.323 24 L HN 0.620 nan 8.230 nan 0.000 0.425 25 A N 2.334 125.229 122.820 0.126 0.000 2.547 25 A HA 0.620 4.940 4.320 0.000 0.000 0.297 25 A C -1.712 175.938 177.584 0.111 0.000 1.056 25 A CA -0.424 51.728 52.037 0.191 0.000 0.688 25 A CB 1.790 20.995 19.000 0.341 0.000 1.282 25 A HN 0.627 nan 8.150 nan 0.000 0.400 26 L N 3.231 124.521 121.223 0.111 0.000 2.280 26 L HA 0.624 4.964 4.340 0.000 0.000 0.287 26 L C -1.258 175.545 176.870 -0.111 0.000 1.023 26 L CA -0.536 54.318 54.840 0.023 0.000 0.819 26 L CB 0.630 42.777 42.059 0.145 0.000 1.212 26 L HN 0.654 nan 8.230 nan 0.000 0.420 27 I N 4.250 124.632 120.570 -0.314 0.000 2.436 27 I HA 0.345 4.516 4.170 0.000 0.000 0.289 27 I C -0.557 175.225 176.117 -0.559 0.000 1.010 27 I CA -0.890 60.119 61.300 -0.485 0.000 1.098 27 I CB 2.114 39.743 38.000 -0.619 0.000 1.266 27 I HN 0.404 nan 8.210 nan 0.000 0.434 28 K N 5.825 125.837 120.400 -0.647 0.000 2.159 28 K HA 0.253 4.573 4.320 0.000 0.000 0.266 28 K C -0.643 175.739 176.600 -0.362 0.000 0.975 28 K CA -0.516 55.350 56.287 -0.702 0.000 0.865 28 K CB 0.926 32.776 32.500 -1.082 0.000 1.087 28 K HN 0.618 nan 8.250 nan 0.000 0.446 29 D N 4.766 124.978 120.400 -0.313 0.000 2.304 29 D HA 0.121 4.761 4.640 0.000 0.000 0.250 29 D C -0.332 175.850 176.300 -0.197 0.000 1.107 29 D CA -0.238 53.631 54.000 -0.218 0.000 0.885 29 D CB 0.728 41.417 40.800 -0.184 0.000 1.192 29 D HN 0.261 nan 8.370 nan 0.000 0.436 30 I N 2.996 123.426 120.570 -0.234 0.000 2.355 30 I HA 0.167 4.338 4.170 0.000 0.000 0.288 30 I C -2.142 173.661 176.117 -0.523 0.000 0.999 30 I CA -2.701 58.370 61.300 -0.381 0.000 1.163 30 I CB 1.241 39.042 38.000 -0.331 0.000 1.316 30 I HN 0.146 nan 8.210 nan 0.000 0.454 31 P HA 0.120 nan 4.420 nan 0.000 0.297 31 P C -0.184 176.665 177.300 -0.751 0.000 1.544 31 P CA 0.879 63.600 63.100 -0.632 0.000 0.798 31 P CB -0.350 31.241 31.700 -0.183 0.000 1.757 32 I N -0.043 120.092 120.570 -0.725 0.000 2.355 32 I HA 0.264 4.434 4.170 0.000 0.000 0.288 32 I C 0.155 175.990 176.117 -0.470 0.000 0.999 32 I CA -0.951 60.091 61.300 -0.429 0.000 1.163 32 I CB 1.040 38.896 38.000 -0.240 0.000 1.316 32 I HN -0.015 nan 8.210 nan 0.000 0.454 36 A N 0.965 123.535 122.820 -0.417 0.000 2.612 36 A HA 0.670 4.990 4.320 0.000 0.000 0.293 36 A C -1.689 175.878 177.584 -0.028 0.000 1.075 36 A CA -0.769 51.157 52.037 -0.185 0.000 0.680 36 A CB 2.108 21.059 19.000 -0.081 0.000 1.279 36 A HN 0.480 nan 8.150 nan 0.000 0.411 37 E N 0.543 120.809 120.200 0.111 0.000 2.272 37 E HA 0.623 4.973 4.350 0.000 0.000 0.269 37 E C -1.493 175.174 176.600 0.113 0.000 0.877 37 E CA -0.334 56.145 56.400 0.131 0.000 0.755 37 E CB 2.745 32.572 29.700 0.212 0.000 1.192 37 E HN 0.648 nan 8.360 nan 0.000 0.422 38 I N 0.730 121.335 120.570 0.059 0.000 2.894 38 I HA 0.770 4.940 4.170 0.000 0.000 0.302 38 I C -1.781 174.329 176.117 -0.012 0.000 1.188 38 I CA -0.532 60.796 61.300 0.047 0.000 1.014 38 I CB 1.820 39.803 38.000 -0.028 0.000 1.242 38 I HN 0.678 nan 8.210 nan 0.000 0.430 39 A N 4.736 127.551 122.820 -0.009 0.000 2.590 39 A HA 0.541 4.861 4.320 0.000 0.000 0.294 39 A C -1.561 176.010 177.584 -0.021 0.000 1.046 39 A CA -0.533 51.465 52.037 -0.065 0.000 0.684 39 A CB 0.501 19.532 19.000 0.052 0.000 1.279 39 A HN 0.568 nan 8.150 nan 0.000 0.415 40 F N 1.623 121.619 119.950 0.076 0.000 2.485 40 F HA 0.500 5.027 4.527 0.000 0.000 0.327 40 F C 1.468 177.299 175.800 0.052 0.000 1.203 40 F CA 1.774 59.814 58.000 0.067 0.000 1.295 40 F CB 1.172 40.169 39.000 -0.006 0.000 1.191 40 F HN 0.929 nan 8.300 nan 0.000 0.588 41 S N -0.726 115.111 115.700 0.229 0.000 2.683 41 S HA 0.229 4.699 4.470 0.000 0.000 0.269 41 S C -0.324 174.290 174.600 0.024 0.000 1.165 41 S CA -0.913 57.349 58.200 0.104 0.000 0.840 41 S CB 1.145 64.397 63.200 0.087 0.000 1.169 41 S HN 0.426 nan 8.310 nan 0.000 0.490 42 D N 1.741 122.146 120.400 0.008 0.000 2.144 42 D HA 0.124 4.764 4.640 0.000 0.000 0.200 42 D C 0.969 177.238 176.300 -0.051 0.000 0.978 42 D CA 2.027 56.018 54.000 -0.016 0.000 0.833 42 D CB -0.104 40.697 40.800 0.002 0.000 0.961 42 D HN 0.728 nan 8.370 nan 0.000 0.470 43 S N -1.510 114.150 115.700 -0.067 0.000 2.627 43 S HA 0.474 4.944 4.470 0.000 0.000 0.283 43 S C -0.933 173.565 174.600 -0.170 0.000 1.127 43 S CA -1.035 57.116 58.200 -0.081 0.000 0.863 43 S CB 0.908 64.110 63.200 0.003 0.000 1.121 43 S HN -0.019 nan 8.310 nan 0.000 0.479 44 Y N 1.121 121.344 120.300 -0.129 0.000 2.465 44 Y HA 0.493 5.043 4.550 0.000 0.000 0.331 44 Y C 1.174 176.895 175.900 -0.297 0.000 1.102 44 Y CA 0.203 58.125 58.100 -0.297 0.000 1.358 44 Y CB 0.551 38.826 38.460 -0.309 0.000 1.213 44 Y HN 0.459 nan 8.280 nan 0.000 0.525 45 R N 3.322 123.649 120.500 -0.288 0.000 2.774 45 R HA 0.693 5.033 4.340 0.000 0.000 0.272 45 R C -1.563 174.433 176.300 -0.507 0.000 1.000 45 R CA -1.031 54.830 56.100 -0.398 0.000 0.906 45 R CB 2.473 32.439 30.300 -0.557 0.000 1.227 45 R HN 0.576 nan 8.270 nan 0.000 0.468 46 I N 1.747 122.044 120.570 -0.455 0.000 2.545 46 I HA 0.434 4.604 4.170 0.000 0.000 0.292 46 I C -0.994 174.966 176.117 -0.262 0.000 1.040 46 I CA -0.747 60.391 61.300 -0.270 0.000 1.068 46 I CB 1.658 39.613 38.000 -0.075 0.000 1.251 46 I HN 0.474 nan 8.210 nan 0.000 0.424 47 Y N 2.660 123.017 120.300 0.094 0.000 2.630 47 Y HA 0.674 5.224 4.550 0.000 0.000 0.337 47 Y C 0.212 176.172 175.900 0.100 0.000 1.051 47 Y CA -0.783 57.369 58.100 0.088 0.000 1.121 47 Y CB 2.443 40.946 38.460 0.073 0.000 1.299 47 Y HN 0.594 nan 8.280 nan 0.000 0.498 48 S N -0.653 115.217 115.700 0.285 0.000 2.550 48 S HA 0.321 4.791 4.470 0.000 0.000 0.270 48 S C -1.545 173.114 174.600 0.099 0.000 1.145 48 S CA -1.263 57.042 58.200 0.175 0.000 0.852 48 S CB 1.742 65.028 63.200 0.142 0.000 1.119 48 S HN 0.559 nan 8.310 nan 0.000 0.465 61 P HA 0.162 nan 4.420 nan 0.000 0.272 61 P C -0.410 176.936 177.300 0.078 0.000 1.240 61 P CA 0.022 63.155 63.100 0.054 0.000 0.791 61 P CB 0.382 32.109 31.700 0.046 0.000 0.978 62 D N 0.536 120.967 120.400 0.051 0.000 2.383 62 D HA -0.115 4.525 4.640 0.000 0.000 0.275 62 D C 0.690 177.040 176.300 0.083 0.000 1.344 62 D CA 0.340 54.377 54.000 0.062 0.000 0.984 62 D CB -0.114 40.702 40.800 0.027 0.000 1.104 62 D HN 0.306 nan 8.370 nan 0.000 0.524 63 Y N 2.871 123.168 120.300 -0.004 0.000 2.165 63 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 63 Y C 2.517 178.412 175.900 -0.008 0.000 1.155 63 Y CA 2.179 60.276 58.100 -0.005 0.000 1.164 63 Y CB -0.065 38.390 38.460 -0.007 0.000 0.978 63 Y HN 0.496 nan 8.280 nan 0.000 0.513 64 S N -0.969 114.785 115.700 0.092 0.000 2.414 64 S HA -0.142 4.328 4.470 0.000 0.000 0.227 64 S C 1.934 176.513 174.600 -0.034 0.000 1.022 64 S CA 0.977 59.188 58.200 0.019 0.000 0.958 64 S CB -0.853 62.379 63.200 0.052 0.000 0.797 64 S HN 0.380 nan 8.310 nan 0.000 0.493 65 L N 1.597 122.805 121.223 -0.025 0.000 2.083 65 L HA 0.187 4.527 4.340 0.000 0.000 0.209 65 L C 2.166 179.000 176.870 -0.060 0.000 1.083 65 L CA 1.439 56.259 54.840 -0.034 0.000 0.752 65 L CB -0.571 41.475 42.059 -0.022 0.000 0.899 65 L HN 0.344 nan 8.230 nan 0.000 0.433 66 I N -1.080 119.433 120.570 -0.095 0.000 2.252 66 I HA -0.264 3.906 4.170 0.000 0.000 0.245 66 I C 2.448 178.486 176.117 -0.130 0.000 1.102 66 I CA 0.852 62.082 61.300 -0.116 0.000 1.385 66 I CB -0.379 37.519 38.000 -0.170 0.000 1.064 66 I HN 0.349 nan 8.210 nan 0.000 0.414 67 Q N 0.586 120.268 119.800 -0.195 0.000 2.084 67 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 67 Q C 2.059 178.011 176.000 -0.080 0.000 0.978 67 Q CA 1.595 57.300 55.803 -0.163 0.000 0.844 67 Q CB -0.336 28.298 28.738 -0.174 0.000 0.898 67 Q HN 0.576 nan 8.270 nan 0.000 0.426 68 E N -0.171 119.992 120.200 -0.062 0.000 2.153 68 E HA -0.118 4.232 4.350 0.000 0.000 0.194 68 E C 1.908 178.492 176.600 -0.026 0.000 0.988 68 E CA 1.420 57.799 56.400 -0.035 0.000 0.811 68 E CB 0.153 29.837 29.700 -0.027 0.000 0.746 68 E HN 0.311 nan 8.360 nan 0.000 0.466 69 T N 0.721 115.256 114.554 -0.032 0.000 2.812 69 T HA -0.061 4.289 4.350 0.000 0.000 0.264 69 T C 1.891 176.589 174.700 -0.003 0.000 1.042 69 T CA 0.708 62.794 62.100 -0.025 0.000 1.140 69 T CB -0.084 68.764 68.868 -0.033 0.000 0.870 69 T HN 0.121 nan 8.240 nan 0.000 0.445 70 I N 1.442 122.022 120.570 0.016 0.000 2.226 70 I HA -0.167 4.003 4.170 0.000 0.000 0.245 70 I C 2.926 179.073 176.117 0.050 0.000 1.100 70 I CA 1.034 62.379 61.300 0.074 0.000 1.374 70 I CB -0.471 37.614 38.000 0.141 0.000 1.057 70 I HN 0.196 nan 8.210 nan 0.000 0.413 71 A N 0.771 123.597 122.820 0.011 0.000 1.902 71 A HA -0.117 4.203 4.320 0.000 0.000 0.217 71 A C 1.497 179.094 177.584 0.021 0.000 1.181 71 A CA 0.815 52.855 52.037 0.004 0.000 0.623 71 A CB -0.706 18.286 19.000 -0.014 0.000 0.818 71 A HN 0.317 nan 8.150 nan 0.000 0.443 75 D N 0.594 121.023 120.400 0.048 0.000 2.123 75 D HA 0.021 4.662 4.640 0.000 0.000 0.200 75 D C 1.956 178.296 176.300 0.066 0.000 0.976 75 D CA 0.597 54.627 54.000 0.050 0.000 0.831 75 D CB -0.042 40.798 40.800 0.067 0.000 0.974 75 D HN 0.245 nan 8.370 nan 0.000 0.469 76 F N 1.904 121.829 119.950 -0.041 0.000 2.126 76 F HA -0.130 4.397 4.527 0.000 0.000 0.299 76 F C 2.112 177.869 175.800 -0.071 0.000 1.096 76 F CA 1.021 58.993 58.000 -0.047 0.000 1.255 76 F CB -0.424 38.543 39.000 -0.054 0.000 0.997 76 F HN -0.138 nan 8.300 nan 0.000 0.479 77 L N -0.068 121.009 121.223 -0.242 0.000 2.046 77 L HA -0.195 4.145 4.340 0.000 0.000 0.208 77 L C 2.800 179.502 176.870 -0.279 0.000 1.077 77 L CA 1.188 55.806 54.840 -0.370 0.000 0.747 77 L CB -1.248 40.606 42.059 -0.342 0.000 0.896 77 L HN 0.235 nan 8.230 nan 0.000 0.432 78 A N -0.475 122.247 122.820 -0.164 0.000 1.972 78 A HA -0.133 4.187 4.320 0.000 0.000 0.219 78 A C 2.293 179.800 177.584 -0.130 0.000 1.169 78 A CA 1.557 53.530 52.037 -0.106 0.000 0.635 78 A CB -0.699 18.273 19.000 -0.048 0.000 0.810 78 A HN 0.225 nan 8.150 nan 0.000 0.446 79 V N 0.078 119.883 119.914 -0.182 0.000 2.626 79 V HA -0.132 3.988 4.120 0.000 0.000 0.252 79 V C 2.182 178.140 176.094 -0.227 0.000 1.067 79 V CA 1.530 63.728 62.300 -0.170 0.000 1.081 79 V CB -0.687 31.049 31.823 -0.145 0.000 0.686 79 V HN 0.459 nan 8.190 nan 0.000 0.468 80 R N 0.132 120.426 120.500 -0.343 0.000 2.317 80 R HA 0.256 4.596 4.340 0.000 0.000 0.208 80 R C 1.506 177.709 176.300 -0.163 0.000 0.914 80 R CA 0.702 56.629 56.100 -0.288 0.000 1.060 80 R CB -0.116 29.937 30.300 -0.412 0.000 1.015 80 R HN 0.534 nan 8.270 nan 0.000 0.498 81 G N 1.568 110.287 108.800 -0.134 0.000 2.171 81 G HA2 -0.250 3.710 3.960 0.000 0.000 0.238 81 G HA3 -0.250 3.710 3.960 0.000 0.000 0.238 81 G C -0.068 174.798 174.900 -0.056 0.000 1.039 81 G CA 0.038 45.092 45.100 -0.076 0.000 0.759 81 G HN 0.329 nan 8.290 nan 0.000 0.501 82 Q N -1.261 118.492 119.800 -0.078 0.000 2.633 82 Q HA 0.638 4.978 4.340 0.000 0.000 0.292 82 Q C -0.811 175.175 176.000 -0.024 0.000 1.089 82 Q CA -1.045 54.741 55.803 -0.027 0.000 0.811 82 Q CB 1.357 30.083 28.738 -0.021 0.000 1.472 82 Q HN 0.226 nan 8.270 nan 0.000 0.464 83 N N 0.242 118.975 118.700 0.055 0.000 2.295 83 N HA 0.354 5.094 4.740 0.000 0.000 0.293 83 N C -1.441 174.177 175.510 0.180 0.000 1.040 83 N CA -0.624 52.475 53.050 0.082 0.000 0.840 83 N CB 1.424 39.969 38.487 0.096 0.000 1.468 83 N HN 0.338 nan 8.380 nan 0.000 0.478 84 L N 1.672 122.990 121.223 0.159 0.000 2.485 84 L HA 0.303 4.643 4.340 0.000 0.000 0.275 84 L C 0.011 177.161 176.870 0.467 0.000 1.207 84 L CA 0.812 55.848 54.840 0.328 0.000 0.855 84 L CB 0.027 42.261 42.059 0.292 0.000 1.114 84 L HN 0.510 nan 8.230 nan 0.000 0.485 85 R N 3.679 124.549 120.500 0.617 0.000 2.808 85 R HA 0.454 4.794 4.340 0.000 0.000 0.272 85 R C -2.529 173.871 176.300 0.165 0.000 0.995 85 R CA -2.042 54.282 56.100 0.373 0.000 0.917 85 R CB 1.617 32.020 30.300 0.171 0.000 1.217 85 R HN 0.397 nan 8.270 nan 0.000 0.471 86 P HA -0.094 nan 4.420 nan 0.000 0.261 86 P C -1.205 175.952 177.300 -0.238 0.000 1.173 86 P CA 0.766 63.225 63.100 -1.067 0.000 0.760 86 P CB 0.138 31.520 31.700 -0.531 0.000 0.783 87 F N -0.194 119.531 119.950 -0.375 0.000 2.668 87 F HA 0.725 5.252 4.527 0.000 0.000 0.309 87 F C -1.085 174.688 175.800 -0.044 0.000 1.117 87 F CA -1.009 56.950 58.000 -0.067 0.000 0.951 87 F CB 0.961 39.938 39.000 -0.038 0.000 1.323 87 F HN 0.008 nan 8.300 nan 0.000 0.451 88 S N 1.839 117.622 115.700 0.140 0.000 2.532 88 S HA 0.813 5.284 4.470 0.000 0.000 0.301 88 S C -1.646 173.080 174.600 0.211 0.000 1.083 88 S CA -0.606 57.612 58.200 0.029 0.000 1.025 88 S CB 1.760 65.035 63.200 0.126 0.000 1.056 88 S HN 0.821 nan 8.310 nan 0.000 0.494 89 L N 2.450 123.738 121.223 0.110 0.000 2.438 89 L HA 0.830 5.171 4.340 0.000 0.000 0.270 89 L C -0.984 175.993 176.870 0.178 0.000 0.972 89 L CA -0.307 54.646 54.840 0.189 0.000 0.831 89 L CB 1.356 43.559 42.059 0.240 0.000 1.273 89 L HN 0.731 nan 8.230 nan 0.000 0.405 90 A N 6.339 129.309 122.820 0.250 0.000 2.303 90 A HA 0.819 5.139 4.320 0.000 0.000 0.320 90 A C -0.847 176.901 177.584 0.273 0.000 1.192 90 A CA -0.399 51.826 52.037 0.314 0.000 0.821 90 A CB 0.485 19.699 19.000 0.357 0.000 1.188 90 A HN 0.679 nan 8.150 nan 0.000 0.492 91 I N 3.081 123.793 120.570 0.236 0.000 2.441 91 I HA 0.620 4.790 4.170 0.000 0.000 0.295 91 I C -0.171 176.088 176.117 0.237 0.000 0.994 91 I CA -0.507 60.872 61.300 0.131 0.000 1.144 91 I CB 1.416 39.458 38.000 0.069 0.000 1.314 91 I HN 0.909 nan 8.210 nan 0.000 0.445 92 Y N 3.480 123.811 120.300 0.052 0.000 3.050 92 Y HA 0.862 5.412 4.550 0.000 0.000 0.281 92 Y C -0.067 175.861 175.900 0.045 0.000 1.866 92 Y CA -0.912 57.216 58.100 0.046 0.000 1.068 92 Y CB 0.445 38.931 38.460 0.044 0.000 2.212 92 Y HN 0.785 nan 8.280 nan 0.000 0.410 93 G N 1.310 110.287 108.800 0.295 0.000 2.712 93 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 93 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 93 G C -0.680 174.291 174.900 0.117 0.000 1.181 93 G CA -0.479 44.714 45.100 0.154 0.000 0.762 93 G HN 0.896 nan 8.290 nan 0.000 0.641 97 R N 0.505 121.016 120.500 0.018 0.000 2.152 97 R HA 0.015 4.355 4.340 0.000 0.000 0.232 97 R C 1.100 177.390 176.300 -0.016 0.000 1.117 97 R CA 1.603 57.718 56.100 0.024 0.000 0.981 97 R CB 0.043 30.372 30.300 0.048 0.000 0.870 97 R HN 0.172 nan 8.270 nan 0.000 0.451 98 E N -1.568 118.588 120.200 -0.074 0.000 2.391 98 E HA 0.181 4.531 4.350 0.000 0.000 0.206 98 E C 0.896 177.394 176.600 -0.169 0.000 0.851 98 E CA 0.816 57.136 56.400 -0.132 0.000 1.059 98 E CB 1.388 30.957 29.700 -0.219 0.000 1.065 98 E HN 0.344 nan 8.360 nan 0.000 0.512 99 G N 1.172 109.860 108.800 -0.187 0.000 2.250 99 G HA2 -0.138 3.822 3.960 0.000 0.000 0.189 99 G HA3 -0.138 3.822 3.960 0.000 0.000 0.189 99 G C -0.259 174.523 174.900 -0.196 0.000 1.298 99 G CA -0.075 44.931 45.100 -0.158 0.000 1.246 99 G HN 0.022 nan 8.290 nan 0.000 0.513 100 K N 0.740 121.042 120.400 -0.163 0.000 2.373 100 K HA 0.250 4.570 4.320 0.000 0.000 0.202 100 K C 1.907 178.415 176.600 -0.154 0.000 1.025 100 K CA 0.036 56.246 56.287 -0.128 0.000 1.115 100 K CB 0.646 33.114 32.500 -0.054 0.000 0.858 100 K HN 0.388 nan 8.250 nan 0.000 0.525 101 K N 1.109 121.335 120.400 -0.289 0.000 1.998 101 K HA -0.217 4.103 4.320 0.000 0.000 0.228 101 K C 1.657 178.213 176.600 -0.073 0.000 1.053 101 K CA 2.168 58.311 56.287 -0.240 0.000 0.988 101 K CB -0.486 31.607 32.500 -0.678 0.000 0.735 101 K HN 0.144 nan 8.250 nan 0.000 0.448 102 F N 0.015 119.781 119.950 -0.306 0.000 2.236 102 F HA -0.125 4.403 4.527 0.001 0.000 0.302 102 F C 1.572 177.325 175.800 -0.078 0.000 1.073 102 F CA 0.441 58.190 58.000 -0.420 0.000 1.336 102 F CB -0.365 38.310 39.000 -0.541 0.000 1.040 102 F HN 0.438 nan 8.300 nan 0.000 0.507 103 G N 1.009 109.879 108.800 0.117 0.000 2.248 103 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 103 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 103 G C 0.303 175.256 174.900 0.089 0.000 1.085 103 G CA -0.052 45.111 45.100 0.106 0.000 0.845 103 G HN 0.405 nan 8.290 nan 0.000 0.494 104 L N -0.163 121.096 121.223 0.061 0.000 2.628 104 L HA 0.421 4.761 4.340 0.000 0.000 0.229 104 L C 1.845 178.719 176.870 0.006 0.000 1.137 104 L CA 0.556 55.416 54.840 0.033 0.000 0.909 104 L CB 0.016 42.083 42.059 0.014 0.000 1.137 104 L HN 1.136 nan 8.230 nan 0.000 0.470 105 G N -0.192 108.616 108.800 0.013 0.000 2.255 105 G HA2 -0.268 3.692 3.960 0.000 0.000 0.239 105 G HA3 -0.268 3.692 3.960 0.000 0.000 0.239 105 G C 0.795 175.683 174.900 -0.019 0.000 1.083 105 G CA 0.424 45.524 45.100 -0.000 0.000 0.826 105 G HN 0.230 nan 8.290 nan 0.000 0.493 106 S N 0.028 115.715 115.700 -0.021 0.000 2.365 106 S HA -0.187 4.283 4.470 0.000 0.000 0.225 106 S C 2.800 177.384 174.600 -0.027 0.000 1.039 106 S CA 2.700 60.882 58.200 -0.030 0.000 1.033 106 S CB -0.210 62.966 63.200 -0.039 0.000 0.887 106 S HN 1.641 nan 8.310 nan 0.000 0.447 107 S N 0.251 115.938 115.700 -0.022 0.000 2.428 107 S HA 0.071 4.541 4.470 0.000 0.000 0.230 107 S C 1.984 176.566 174.600 -0.030 0.000 1.014 107 S CA 1.045 59.232 58.200 -0.022 0.000 0.957 107 S CB -0.817 62.372 63.200 -0.017 0.000 0.784 107 S HN 0.531 nan 8.310 nan 0.000 0.499 108 G N 1.442 110.223 108.800 -0.031 0.000 2.396 108 G HA2 -0.050 3.910 3.960 0.000 0.000 0.214 108 G HA3 -0.050 3.910 3.960 0.000 0.000 0.214 108 G C 1.554 176.427 174.900 -0.045 0.000 1.166 108 G CA 0.709 45.784 45.100 -0.042 0.000 0.793 108 G HN 0.576 nan 8.290 nan 0.000 0.533 109 S N 0.398 116.074 115.700 -0.040 0.000 2.400 109 S HA -0.119 4.351 4.470 0.000 0.000 0.232 109 S C 2.432 177.010 174.600 -0.036 0.000 1.025 109 S CA 1.190 59.367 58.200 -0.039 0.000 0.993 109 S CB -0.192 62.986 63.200 -0.037 0.000 0.808 109 S HN 0.185 nan 8.310 nan 0.000 0.478 110 V N 1.298 121.191 119.914 -0.035 0.000 2.427 110 V HA -0.098 4.022 4.120 0.000 0.000 0.248 110 V C 2.278 178.349 176.094 -0.039 0.000 1.051 110 V CA 1.151 63.431 62.300 -0.032 0.000 1.048 110 V CB -0.731 31.076 31.823 -0.026 0.000 0.666 110 V HN 0.342 nan 8.190 nan 0.000 0.456 111 V N -0.204 119.683 119.914 -0.045 0.000 2.270 111 V HA -0.197 3.924 4.120 0.000 0.000 0.245 111 V C 2.434 178.490 176.094 -0.063 0.000 1.043 111 V CA 1.908 64.174 62.300 -0.055 0.000 1.014 111 V CB -0.397 31.388 31.823 -0.064 0.000 0.645 111 V HN 0.397 nan 8.190 nan 0.000 0.447 112 V N -0.235 119.641 119.914 -0.064 0.000 2.343 112 V HA -0.239 3.881 4.120 0.000 0.000 0.247 112 V C 2.394 178.454 176.094 -0.057 0.000 1.051 112 V CA 1.956 64.216 62.300 -0.066 0.000 1.036 112 V CB -0.657 31.132 31.823 -0.056 0.000 0.654 112 V HN 0.494 nan 8.190 nan 0.000 0.451 113 L N 0.263 121.458 121.223 -0.047 0.000 1.990 113 L HA -0.175 4.165 4.340 0.000 0.000 0.213 113 L C 2.389 179.231 176.870 -0.047 0.000 1.072 113 L CA 2.092 56.904 54.840 -0.046 0.000 0.755 113 L CB -0.621 41.411 42.059 -0.044 0.000 0.889 113 L HN 0.150 nan 8.230 nan 0.000 0.432 114 V N -1.313 118.577 119.914 -0.041 0.000 2.343 114 V HA -0.268 3.852 4.120 0.000 0.000 0.247 114 V C 2.491 178.553 176.094 -0.053 0.000 1.051 114 V CA 1.563 63.844 62.300 -0.032 0.000 1.036 114 V CB -0.553 31.261 31.823 -0.016 0.000 0.654 114 V HN 0.368 nan 8.190 nan 0.000 0.451 115 V N -0.211 119.664 119.914 -0.065 0.000 2.295 115 V HA -0.281 3.839 4.120 0.000 0.000 0.246 115 V C 2.448 178.496 176.094 -0.077 0.000 1.049 115 V CA 2.069 64.318 62.300 -0.084 0.000 1.024 115 V CB -0.721 31.034 31.823 -0.113 0.000 0.648 115 V HN 0.531 nan 8.190 nan 0.000 0.447 116 K N 0.205 120.564 120.400 -0.068 0.000 2.057 116 K HA -0.154 4.166 4.320 0.000 0.000 0.207 116 K C 2.330 178.897 176.600 -0.056 0.000 1.049 116 K CA 1.520 57.772 56.287 -0.057 0.000 0.931 116 K CB -0.449 32.020 32.500 -0.052 0.000 0.714 116 K HN 0.480 nan 8.250 nan 0.000 0.440 117 A N 1.523 124.304 122.820 -0.065 0.000 1.858 117 A HA -0.153 4.167 4.320 0.000 0.000 0.216 117 A C 2.158 179.677 177.584 -0.109 0.000 1.190 117 A CA 1.308 53.298 52.037 -0.078 0.000 0.617 117 A CB -0.727 18.233 19.000 -0.067 0.000 0.827 117 A HN 0.173 nan 8.150 nan 0.000 0.443 118 L N -0.603 120.544 121.223 -0.127 0.000 2.083 118 L HA -0.169 4.171 4.340 0.000 0.000 0.209 118 L C 2.576 179.448 176.870 0.003 0.000 1.083 118 L CA 0.935 55.691 54.840 -0.140 0.000 0.752 118 L CB -0.401 41.554 42.059 -0.174 0.000 0.899 118 L HN 0.404 nan 8.230 nan 0.000 0.433 119 L N -0.745 120.479 121.223 0.002 0.000 2.046 119 L HA -0.209 4.131 4.340 0.000 0.000 0.208 119 L C 2.817 179.724 176.870 0.061 0.000 1.077 119 L CA 1.213 56.088 54.840 0.058 0.000 0.747 119 L CB -0.701 41.372 42.059 0.024 0.000 0.896 119 L HN 0.250 nan 8.230 nan 0.000 0.432 120 A N -0.243 122.580 122.820 0.005 0.000 1.930 120 A HA -0.197 4.123 4.320 0.000 0.000 0.217 120 A C 2.184 179.750 177.584 -0.029 0.000 1.175 120 A CA 1.358 53.388 52.037 -0.012 0.000 0.627 120 A CB -0.573 18.404 19.000 -0.039 0.000 0.815 120 A HN 0.317 nan 8.150 nan 0.000 0.443 121 L N -1.925 119.254 121.223 -0.075 0.000 2.093 121 L HA -0.055 4.285 4.340 0.000 0.000 0.208 121 L C 1.518 178.294 176.870 -0.157 0.000 1.085 121 L CA 1.676 56.385 54.840 -0.219 0.000 0.755 121 L CB -0.542 41.250 42.059 -0.445 0.000 0.904 121 L HN 0.460 nan 8.230 nan 0.000 0.435 122 Y N 0.505 120.784 120.300 -0.035 0.000 2.532 122 Y HA 0.207 4.757 4.550 0.000 0.000 0.283 122 Y C 0.811 176.739 175.900 0.046 0.000 1.181 122 Y CA -0.546 57.593 58.100 0.064 0.000 1.256 122 Y CB -0.494 38.005 38.460 0.065 0.000 1.112 122 Y HN 0.240 nan 8.280 nan 0.000 0.521 123 N N 0.677 119.445 118.700 0.114 0.000 2.716 123 N HA -0.227 4.513 4.740 0.000 0.000 0.250 123 N C -0.817 174.748 175.510 0.092 0.000 1.033 123 N CA 0.796 53.892 53.050 0.076 0.000 0.727 123 N CB -1.392 37.129 38.487 0.057 0.000 0.950 123 N HN 0.390 nan 8.380 nan 0.000 0.541 124 L N -0.379 120.913 121.223 0.116 0.000 2.334 124 L HA 0.520 4.860 4.340 0.000 0.000 0.272 124 L C 0.608 177.531 176.870 0.087 0.000 1.020 124 L CA -0.453 54.456 54.840 0.114 0.000 0.812 124 L CB 1.996 44.153 42.059 0.164 0.000 1.264 124 L HN 0.009 nan 8.230 nan 0.000 0.439 125 S N 1.311 117.059 115.700 0.080 0.000 2.521 125 S HA 0.804 5.275 4.470 0.000 0.000 0.295 125 S C -0.972 173.665 174.600 0.061 0.000 1.098 125 S CA -0.564 57.668 58.200 0.052 0.000 0.999 125 S CB 1.670 64.891 63.200 0.034 0.000 1.034 125 S HN 0.414 nan 8.310 nan 0.000 0.483 126 V N 1.564 121.496 119.914 0.029 0.000 3.007 126 V HA 0.782 4.902 4.120 0.000 0.000 0.311 126 V C -0.836 175.253 176.094 -0.009 0.000 1.120 126 V CA -1.205 61.103 62.300 0.013 0.000 0.980 126 V CB 1.768 33.569 31.823 -0.036 0.000 1.033 126 V HN 0.875 nan 8.190 nan 0.000 0.429 127 D N 1.132 121.525 120.400 -0.010 0.000 2.423 127 D HA 0.228 4.868 4.640 0.000 0.000 0.255 127 D C 1.044 177.334 176.300 -0.017 0.000 1.174 127 D CA -0.068 53.924 54.000 -0.013 0.000 1.008 127 D CB 0.991 41.786 40.800 -0.009 0.000 1.101 127 D HN 0.745 nan 8.370 nan 0.000 0.516 128 Q N -0.415 119.380 119.800 -0.009 0.000 2.096 128 Q HA -0.276 4.064 4.340 0.000 0.000 0.208 128 Q C 1.309 177.331 176.000 0.037 0.000 0.993 128 Q CA 1.905 57.708 55.803 0.001 0.000 0.862 128 Q CB -0.114 28.621 28.738 -0.005 0.000 0.915 128 Q HN 0.448 nan 8.270 nan 0.000 0.416 129 N N 0.172 118.909 118.700 0.062 0.000 2.166 129 N HA -0.154 4.586 4.740 0.000 0.000 0.186 129 N C 1.577 177.132 175.510 0.074 0.000 1.019 129 N CA 0.867 54.021 53.050 0.173 0.000 0.856 129 N CB -0.281 38.280 38.487 0.124 0.000 0.993 129 N HN 0.250 nan 8.380 nan 0.000 0.426 130 L N 0.460 121.666 121.223 -0.028 0.000 2.179 130 L HA 0.098 4.438 4.340 0.000 0.000 0.208 130 L C 1.886 178.653 176.870 -0.172 0.000 1.096 130 L CA 0.963 55.730 54.840 -0.121 0.000 0.779 130 L CB -0.707 41.291 42.059 -0.101 0.000 0.922 130 L HN 0.030 nan 8.230 nan 0.000 0.443 131 L N -1.061 120.095 121.223 -0.111 0.000 2.017 131 L HA -0.169 4.171 4.340 0.000 0.000 0.208 131 L C 2.323 179.120 176.870 -0.121 0.000 1.073 131 L CA 1.850 56.614 54.840 -0.128 0.000 0.745 131 L CB -1.002 41.014 42.059 -0.071 0.000 0.894 131 L HN 0.351 nan 8.230 nan 0.000 0.432 132 F N 0.400 120.210 119.950 -0.234 0.000 2.171 132 F HA -0.212 4.316 4.527 0.000 0.000 0.300 132 F C 2.260 177.849 175.800 -0.352 0.000 1.090 132 F CA 1.765 59.583 58.000 -0.304 0.000 1.293 132 F CB -0.201 38.544 39.000 -0.425 0.000 1.013 132 F HN 0.062 nan 8.300 nan 0.000 0.486 133 K N -0.071 120.078 120.400 -0.419 0.000 2.217 133 K HA -0.042 4.278 4.320 0.000 0.000 0.202 133 K C 2.047 178.475 176.600 -0.287 0.000 1.051 133 K CA 1.134 57.055 56.287 -0.610 0.000 0.952 133 K CB -0.134 31.912 32.500 -0.757 0.000 0.736 133 K HN 0.348 nan 8.250 nan 0.000 0.453 134 L N 0.598 121.652 121.223 -0.281 0.000 2.095 134 L HA -0.122 4.218 4.340 0.000 0.000 0.204 134 L C 2.608 179.370 176.870 -0.180 0.000 1.080 134 L CA 1.395 56.094 54.840 -0.235 0.000 0.759 134 L CB -0.701 41.144 42.059 -0.357 0.000 0.914 134 L HN 0.318 nan 8.230 nan 0.000 0.439 135 T N -4.663 109.758 114.554 -0.222 0.000 2.896 135 T HA -0.070 4.280 4.350 0.000 0.000 0.263 135 T C 2.029 176.609 174.700 -0.199 0.000 1.050 135 T CA 1.139 63.124 62.100 -0.192 0.000 1.140 135 T CB -0.193 68.562 68.868 -0.190 0.000 0.877 135 T HN 0.086 nan 8.240 nan 0.000 0.457 136 S N 1.824 117.340 115.700 -0.306 0.000 2.368 136 S HA 0.115 4.586 4.470 0.000 0.000 0.224 136 S C 2.639 177.236 174.600 -0.004 0.000 1.029 136 S CA 0.932 59.007 58.200 -0.208 0.000 0.988 136 S CB -0.853 62.184 63.200 -0.271 0.000 0.838 136 S HN 0.743 nan 8.310 nan 0.000 0.462 137 A N 1.119 123.978 122.820 0.064 0.000 1.948 137 A HA -0.108 4.212 4.320 0.000 0.000 0.220 137 A C 2.298 179.899 177.584 0.029 0.000 1.177 137 A CA 1.710 53.808 52.037 0.102 0.000 0.636 137 A CB -0.928 18.151 19.000 0.131 0.000 0.815 137 A HN 0.363 nan 8.150 nan 0.000 0.449 138 V N -0.021 119.886 119.914 -0.011 0.000 2.307 138 V HA -0.240 3.880 4.120 0.000 0.000 0.245 138 V C 2.547 178.629 176.094 -0.020 0.000 1.045 138 V CA 1.917 64.206 62.300 -0.020 0.000 1.024 138 V CB -0.698 31.102 31.823 -0.040 0.000 0.651 138 V HN 0.578 nan 8.190 nan 0.000 0.449 139 L N -0.866 120.340 121.223 -0.029 0.000 2.056 139 L HA -0.131 4.209 4.340 0.000 0.000 0.207 139 L C 2.425 179.285 176.870 -0.018 0.000 1.078 139 L CA 1.360 56.184 54.840 -0.027 0.000 0.749 139 L CB -0.531 41.505 42.059 -0.037 0.000 0.901 139 L HN 0.305 nan 8.230 nan 0.000 0.433 140 L N -0.152 121.068 121.223 -0.005 0.000 2.017 140 L HA -0.231 4.109 4.340 0.000 0.000 0.208 140 L C 2.564 179.424 176.870 -0.017 0.000 1.073 140 L CA 1.423 56.256 54.840 -0.012 0.000 0.745 140 L CB -0.504 41.553 42.059 -0.003 0.000 0.894 140 L HN 0.202 nan 8.230 nan 0.000 0.432 141 K N -0.317 120.080 120.400 -0.005 0.000 2.360 141 K HA -0.154 4.166 4.320 0.000 0.000 0.201 141 K C 2.137 178.733 176.600 -0.008 0.000 1.046 141 K CA 0.894 57.180 56.287 -0.003 0.000 0.940 141 K CB -0.043 32.462 32.500 0.008 0.000 0.748 141 K HN 0.248 nan 8.250 nan 0.000 0.465 142 R N -0.947 119.546 120.500 -0.012 0.000 2.240 142 R HA -0.032 4.308 4.340 0.000 0.000 0.203 142 R C 1.123 177.414 176.300 -0.016 0.000 1.011 142 R CA 0.820 56.912 56.100 -0.012 0.000 1.007 142 R CB 0.462 30.754 30.300 -0.014 0.000 0.911 142 R HN 0.420 nan 8.270 nan 0.000 0.468 143 G N 0.817 109.604 108.800 -0.021 0.000 2.195 143 G HA2 -0.233 3.727 3.960 0.000 0.000 0.224 143 G HA3 -0.233 3.727 3.960 0.000 0.000 0.224 143 G C -0.024 174.858 174.900 -0.031 0.000 0.990 143 G CA 0.004 45.089 45.100 -0.026 0.000 0.639 143 G HN 0.375 nan 8.290 nan 0.000 0.514 144 D N 0.297 120.679 120.400 -0.030 0.000 2.443 144 D HA 0.119 4.759 4.640 0.000 0.000 0.234 144 D C 0.805 177.076 176.300 -0.048 0.000 1.172 144 D CA 0.390 54.370 54.000 -0.033 0.000 0.878 144 D CB 0.292 41.074 40.800 -0.030 0.000 1.204 144 D HN 0.220 nan 8.370 nan 0.000 0.453 145 N N 0.563 119.232 118.700 -0.051 0.000 2.116 145 N HA 0.102 4.842 4.740 0.000 0.000 0.230 145 N C 0.447 175.913 175.510 -0.073 0.000 1.326 145 N CA -0.301 52.706 53.050 -0.071 0.000 0.867 145 N CB 0.874 39.324 38.487 -0.062 0.000 1.174 145 N HN 0.448 nan 8.380 nan 0.000 0.506 146 G N 0.886 109.653 108.800 -0.055 0.000 2.744 146 G HA2 0.098 4.059 3.960 0.000 0.000 0.257 146 G HA3 0.098 4.059 3.960 0.000 0.000 0.257 146 G C 0.587 175.464 174.900 -0.038 0.000 1.244 146 G CA -0.025 45.049 45.100 -0.044 0.000 0.916 146 G HN 0.228 nan 8.290 nan 0.000 0.564 150 D N 1.818 122.143 120.400 -0.125 0.000 2.144 150 D HA -0.070 4.571 4.640 0.000 0.000 0.199 150 D C 2.394 178.631 176.300 -0.105 0.000 0.984 150 D CA 0.844 54.781 54.000 -0.104 0.000 0.834 150 D CB -0.561 40.240 40.800 0.002 0.000 0.955 150 D HN 0.438 nan 8.370 nan 0.000 0.465 151 L N 0.506 121.697 121.223 -0.054 0.000 2.056 151 L HA -0.036 4.304 4.340 0.000 0.000 0.207 151 L C 2.895 179.806 176.870 0.069 0.000 1.078 151 L CA 1.081 55.922 54.840 0.001 0.000 0.749 151 L CB -0.591 41.440 42.059 -0.046 0.000 0.901 151 L HN 0.051 nan 8.230 nan 0.000 0.433 152 A N -0.675 122.149 122.820 0.007 0.000 1.917 152 A HA -0.310 4.010 4.320 0.000 0.000 0.219 152 A C 2.501 179.953 177.584 -0.219 0.000 1.182 152 A CA 2.112 53.976 52.037 -0.288 0.000 0.633 152 A CB -1.270 17.255 19.000 -0.792 0.000 0.819 152 A HN 0.608 nan 8.150 nan 0.000 0.448 153 C N -0.734 118.424 119.300 -0.237 0.000 2.486 153 C HA 0.085 4.546 4.460 0.000 0.000 0.279 153 C C 2.524 177.424 174.990 -0.150 0.000 1.302 153 C CA 0.912 59.800 59.018 -0.216 0.000 1.720 153 C CB -1.295 26.280 27.740 -0.274 0.000 2.030 153 C HN 0.578 nan 8.230 nan 0.000 0.490 154 I N 1.554 122.054 120.570 -0.118 0.000 2.493 154 I HA -0.070 4.100 4.170 0.000 0.000 0.254 154 I C 2.720 178.803 176.117 -0.056 0.000 1.160 154 I CA 1.377 62.627 61.300 -0.083 0.000 1.445 154 I CB -0.378 37.581 38.000 -0.070 0.000 1.086 154 I HN 0.414 nan 8.210 nan 0.000 0.433 155 A N 0.343 123.136 122.820 -0.045 0.000 2.067 155 A HA 0.197 4.517 4.320 0.000 0.000 0.217 155 A C 2.339 179.899 177.584 -0.040 0.000 1.156 155 A CA 1.274 53.294 52.037 -0.028 0.000 0.683 155 A CB -0.312 18.695 19.000 0.012 0.000 0.808 155 A HN 0.388 nan 8.150 nan 0.000 0.455 156 A N -1.440 121.342 122.820 -0.063 0.000 2.115 156 A HA 0.302 4.622 4.320 0.000 0.000 0.211 156 A C 0.782 178.327 177.584 -0.065 0.000 1.169 156 A CA 0.652 52.649 52.037 -0.067 0.000 0.787 156 A CB -0.135 18.810 19.000 -0.091 0.000 0.858 156 A HN 0.411 nan 8.150 nan 0.000 0.474 157 E N 0.498 120.655 120.200 -0.071 0.000 2.328 157 E HA -0.177 4.173 4.350 0.000 0.000 0.233 157 E C -1.096 175.456 176.600 -0.080 0.000 1.219 157 E CA 1.087 57.450 56.400 -0.061 0.000 0.717 157 E CB -1.070 28.624 29.700 -0.009 0.000 1.210 157 E HN 0.702 nan 8.360 nan 0.000 0.381 158 D N -0.591 119.736 120.400 -0.123 0.000 2.643 158 D HA 0.229 4.869 4.640 0.000 0.000 0.283 158 D C -0.784 175.381 176.300 -0.225 0.000 1.242 158 D CA -0.772 53.141 54.000 -0.146 0.000 0.863 158 D CB 0.954 41.687 40.800 -0.111 0.000 1.382 158 D HN -0.001 nan 8.370 nan 0.000 0.444 159 L N 1.975 123.034 121.223 -0.273 0.000 2.369 159 L HA 0.363 4.703 4.340 0.000 0.000 0.279 159 L C -0.537 176.167 176.870 -0.276 0.000 1.108 159 L CA -0.013 54.586 54.840 -0.401 0.000 0.852 159 L CB 0.248 42.015 42.059 -0.487 0.000 1.169 159 L HN 0.248 nan 8.230 nan 0.000 0.452 160 V N 3.703 123.457 119.914 -0.267 0.000 2.960 160 V HA 0.566 4.686 4.120 0.000 0.000 0.315 160 V C -0.717 175.308 176.094 -0.115 0.000 1.087 160 V CA -1.061 61.140 62.300 -0.164 0.000 0.982 160 V CB 1.914 33.653 31.823 -0.141 0.000 1.039 160 V HN 0.765 nan 8.190 nan 0.000 0.437 161 L N 3.383 124.577 121.223 -0.048 0.000 2.280 161 L HA 0.562 4.902 4.340 0.000 0.000 0.287 161 L C -1.517 175.388 176.870 0.058 0.000 1.023 161 L CA -0.641 54.199 54.840 -0.000 0.000 0.819 161 L CB 1.150 43.206 42.059 -0.004 0.000 1.212 161 L HN 0.961 nan 8.230 nan 0.000 0.420 162 Y N 4.775 125.036 120.300 -0.066 0.000 2.352 162 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 162 Y C -0.501 175.411 175.900 0.019 0.000 0.992 162 Y CA -0.574 57.497 58.100 -0.049 0.000 1.100 162 Y CB 1.461 39.867 38.460 -0.090 0.000 1.192 162 Y HN 0.593 nan 8.280 nan 0.000 0.458 163 Q N 5.437 124.894 119.800 -0.572 0.000 2.394 163 Q HA 0.406 4.747 4.340 0.000 0.000 0.259 163 Q C -0.753 174.787 176.000 -0.767 0.000 1.021 163 Q CA -0.774 54.750 55.803 -0.465 0.000 0.805 163 Q CB 0.859 29.487 28.738 -0.184 0.000 1.226 163 Q HN 0.874 nan 8.270 nan 0.000 0.476 164 S N 3.390 118.682 115.700 -0.679 0.000 2.576 164 S HA 0.317 4.787 4.470 0.000 0.000 0.272 164 S C 0.003 174.648 174.600 0.075 0.000 1.352 164 S CA -0.530 57.481 58.200 -0.315 0.000 1.021 164 S CB 0.212 63.393 63.200 -0.031 0.000 0.887 164 S HN 0.504 nan 8.310 nan 0.000 0.542 165 F N -0.975 119.066 119.950 0.151 0.000 2.631 165 F HA 0.645 5.172 4.527 0.000 0.000 0.350 165 F C -0.130 175.728 175.800 0.097 0.000 1.080 165 F CA -1.542 56.569 58.000 0.184 0.000 1.026 165 F CB 0.498 39.738 39.000 0.400 0.000 1.347 165 F HN 0.437 nan 8.300 nan 0.000 0.501 166 D N 0.942 121.427 120.400 0.143 0.000 2.374 166 D HA 0.205 4.845 4.640 0.000 0.000 0.240 166 D C 0.757 176.955 176.300 -0.170 0.000 1.229 166 D CA 0.121 54.074 54.000 -0.077 0.000 0.895 166 D CB 0.941 41.709 40.800 -0.054 0.000 1.046 166 D HN 0.597 nan 8.370 nan 0.000 0.498 167 R N 2.031 122.302 120.500 -0.382 0.000 2.073 167 R HA -0.064 4.276 4.340 0.000 0.000 0.229 167 R C 2.140 178.308 176.300 -0.221 0.000 1.120 167 R CA 1.107 57.011 56.100 -0.327 0.000 0.967 167 R CB 0.110 30.197 30.300 -0.355 0.000 0.862 167 R HN 0.519 nan 8.270 nan 0.000 0.436 168 Q N 0.457 120.135 119.800 -0.203 0.000 2.061 168 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 168 Q C 2.016 177.861 176.000 -0.258 0.000 0.984 168 Q CA 1.601 57.295 55.803 -0.181 0.000 0.846 168 Q CB -0.113 28.542 28.738 -0.138 0.000 0.902 168 Q HN 0.228 nan 8.270 nan 0.000 0.421 169 K N 0.497 120.698 120.400 -0.331 0.000 1.991 169 K HA -0.183 4.137 4.320 0.000 0.000 0.212 169 K C 1.962 177.992 176.600 -0.949 0.000 1.049 169 K CA 1.772 57.718 56.287 -0.569 0.000 0.932 169 K CB -0.112 32.062 32.500 -0.543 0.000 0.717 169 K HN 0.056 nan 8.250 nan 0.000 0.441 170 V N 1.295 120.703 119.914 -0.844 0.000 2.515 170 V HA -0.197 3.924 4.120 0.000 0.000 0.250 170 V C 2.452 178.288 176.094 -0.430 0.000 1.058 170 V CA 1.800 63.589 62.300 -0.851 0.000 1.064 170 V CB -0.667 30.655 31.823 -0.835 0.000 0.675 170 V HN 0.513 nan 8.190 nan 0.000 0.461 171 A N 0.130 122.775 122.820 -0.292 0.000 1.972 171 A HA -0.074 4.246 4.320 0.000 0.000 0.219 171 A C 2.430 179.946 177.584 -0.113 0.000 1.169 171 A CA 1.890 53.835 52.037 -0.154 0.000 0.635 171 A CB -0.619 18.310 19.000 -0.119 0.000 0.810 171 A HN 0.551 nan 8.150 nan 0.000 0.446 172 A N -0.919 121.796 122.820 -0.175 0.000 1.877 172 A HA -0.131 4.190 4.320 0.000 0.000 0.216 172 A C 1.976 179.603 177.584 0.072 0.000 1.186 172 A CA 1.455 53.444 52.037 -0.080 0.000 0.620 172 A CB -0.804 18.117 19.000 -0.132 0.000 0.822 172 A HN 0.726 nan 8.150 nan 0.000 0.443 173 W N 0.007 121.264 121.300 -0.073 0.000 2.358 173 W HA -0.054 4.606 4.660 0.000 0.000 0.303 173 W C 1.968 178.462 176.519 -0.041 0.000 1.208 173 W CA 0.564 57.873 57.345 -0.060 0.000 1.274 173 W CB -1.411 27.994 29.460 -0.092 0.000 1.138 173 W HN 0.257 nan 8.180 nan 0.000 0.515 174 L N 0.143 121.470 121.223 0.173 0.000 2.353 174 L HA -0.181 4.159 4.340 0.000 0.000 0.220 174 L C 1.993 178.910 176.870 0.078 0.000 1.133 174 L CA 1.346 56.250 54.840 0.106 0.000 0.798 174 L CB -0.465 41.625 42.059 0.052 0.000 0.922 174 L HN -0.107 nan 8.230 nan 0.000 0.445 175 E N -0.357 119.885 120.200 0.071 0.000 2.498 175 E HA -0.033 4.317 4.350 0.000 0.000 0.203 175 E C 1.139 177.774 176.600 0.058 0.000 1.013 175 E CA 0.244 56.674 56.400 0.051 0.000 0.927 175 E CB 0.397 30.115 29.700 0.030 0.000 1.012 175 E HN 0.446 nan 8.360 nan 0.000 0.482 176 E N -0.583 119.668 120.200 0.084 0.000 2.541 176 E HA 0.173 4.523 4.350 0.000 0.000 0.219 176 E C -0.103 176.531 176.600 0.058 0.000 0.922 176 E CA -0.003 56.441 56.400 0.073 0.000 1.095 176 E CB 0.986 30.744 29.700 0.096 0.000 1.112 176 E HN -0.004 nan 8.360 nan 0.000 0.516 177 E N 1.553 121.793 120.200 0.066 0.000 2.392 177 E HA 0.216 4.566 4.350 0.000 0.000 0.269 177 E C -0.799 175.832 176.600 0.052 0.000 0.924 177 E CA -0.608 55.816 56.400 0.041 0.000 0.784 177 E CB 1.598 31.307 29.700 0.015 0.000 1.292 177 E HN 0.158 nan 8.360 nan 0.000 0.447 178 N N 0.684 119.408 118.700 0.039 0.000 2.399 178 N HA 0.011 4.751 4.740 0.000 0.000 0.250 178 N C 1.072 176.625 175.510 0.071 0.000 1.272 178 N CA -0.470 52.609 53.050 0.047 0.000 0.928 178 N CB 1.305 39.811 38.487 0.032 0.000 1.158 178 N HN 0.234 nan 8.380 nan 0.000 0.463 179 L N 1.613 122.887 121.223 0.085 0.000 2.043 179 L HA -0.183 4.157 4.340 0.000 0.000 0.212 179 L C 2.516 179.466 176.870 0.133 0.000 1.075 179 L CA 2.018 56.933 54.840 0.124 0.000 0.752 179 L CB -1.146 40.993 42.059 0.133 0.000 0.891 179 L HN 0.833 nan 8.230 nan 0.000 0.432 180 A N -1.655 121.222 122.820 0.096 0.000 1.892 180 A HA -0.254 4.066 4.320 0.000 0.000 0.218 180 A C 2.284 179.912 177.584 0.074 0.000 1.188 180 A CA 2.533 54.619 52.037 0.082 0.000 0.631 180 A CB -1.285 17.739 19.000 0.040 0.000 0.822 180 A HN 0.529 nan 8.150 nan 0.000 0.447 181 T N -0.444 114.140 114.554 0.050 0.000 2.746 181 T HA -0.103 4.247 4.350 0.000 0.000 0.267 181 T C 1.881 176.606 174.700 0.041 0.000 1.039 181 T CA 1.564 63.674 62.100 0.017 0.000 1.142 181 T CB -0.422 68.434 68.868 -0.020 0.000 0.866 181 T HN 0.170 nan 8.240 nan 0.000 0.444 182 V N 1.575 121.556 119.914 0.112 0.000 2.358 182 V HA -0.091 4.029 4.120 0.000 0.000 0.246 182 V C 2.480 178.829 176.094 0.426 0.000 1.047 182 V CA 1.378 63.825 62.300 0.243 0.000 1.035 182 V CB -0.710 31.291 31.823 0.296 0.000 0.658 182 V HN 0.439 nan 8.190 nan 0.000 0.452 183 L N -0.298 121.107 121.223 0.303 0.000 2.131 183 L HA -0.190 4.150 4.340 0.000 0.000 0.210 183 L C 2.491 179.440 176.870 0.130 0.000 1.092 183 L CA 1.594 56.566 54.840 0.220 0.000 0.759 183 L CB -0.574 41.576 42.059 0.151 0.000 0.903 183 L HN 0.407 nan 8.230 nan 0.000 0.435 184 E N -0.427 119.841 120.200 0.113 0.000 2.285 184 E HA -0.026 4.324 4.350 0.000 0.000 0.194 184 E C 0.675 177.307 176.600 0.053 0.000 0.997 184 E CA 0.015 56.447 56.400 0.053 0.000 0.845 184 E CB 0.221 29.936 29.700 0.025 0.000 0.782 184 E HN 0.415 nan 8.360 nan 0.000 0.491 185 R N 1.526 122.089 120.500 0.106 0.000 2.774 185 R HA 0.055 4.395 4.340 0.000 0.000 0.269 185 R C 0.135 176.589 176.300 0.257 0.000 1.068 185 R CA -0.094 56.053 56.100 0.079 0.000 1.180 185 R CB 0.292 30.512 30.300 -0.134 0.000 1.077 185 R HN -0.007 nan 8.270 nan 0.000 0.513 186 D N 0.388 120.918 120.400 0.216 0.000 2.295 186 D HA 0.008 4.648 4.640 0.000 0.000 0.248 186 D C 0.038 176.653 176.300 0.525 0.000 1.154 186 D CA -0.232 53.903 54.000 0.225 0.000 0.857 186 D CB 0.579 41.442 40.800 0.105 0.000 1.117 186 D HN 0.408 nan 8.370 nan 0.000 0.468 187 W N 2.320 123.694 121.300 0.124 0.000 2.737 187 W HA 0.213 4.873 4.660 0.000 0.000 0.262 187 W C 1.712 178.329 176.519 0.163 0.000 1.282 187 W CA 0.335 57.802 57.345 0.203 0.000 1.386 187 W CB -0.241 29.293 29.460 0.123 0.000 1.099 187 W HN 0.714 nan 8.180 nan 0.000 0.621 188 G N 0.610 109.546 108.800 0.227 0.000 2.171 188 G HA2 -0.261 3.699 3.960 0.000 0.000 0.238 188 G HA3 -0.261 3.699 3.960 0.000 0.000 0.238 188 G C -0.237 174.776 174.900 0.189 0.000 1.039 188 G CA 0.018 45.208 45.100 0.150 0.000 0.759 188 G HN 0.254 nan 8.290 nan 0.000 0.501 189 F N -0.434 119.609 119.950 0.154 0.000 2.541 189 F HA 0.930 5.457 4.527 0.000 0.000 0.331 189 F C -0.007 175.770 175.800 -0.039 0.000 1.057 189 F CA -1.739 56.319 58.000 0.096 0.000 0.975 189 F CB 1.896 41.036 39.000 0.233 0.000 1.246 189 F HN 0.388 nan 8.300 nan 0.000 0.484 190 S N 1.448 117.260 115.700 0.187 0.000 2.548 190 S HA 0.784 5.254 4.470 0.000 0.000 0.276 190 S C -1.469 173.208 174.600 0.128 0.000 1.129 190 S CA -0.652 57.586 58.200 0.064 0.000 0.931 190 S CB 0.837 64.011 63.200 -0.044 0.000 1.068 190 S HN 0.676 nan 8.310 nan 0.000 0.480 191 I N 3.839 124.470 120.570 0.102 0.000 2.478 191 I HA 0.465 4.635 4.170 0.000 0.000 0.287 191 I C -0.541 175.579 176.117 0.004 0.000 1.042 191 I CA -0.528 60.807 61.300 0.058 0.000 1.067 191 I CB 2.153 40.151 38.000 -0.002 0.000 1.233 191 I HN 0.671 nan 8.210 nan 0.000 0.431 192 S N 4.268 119.962 115.700 -0.010 0.000 2.541 192 S HA 0.488 4.958 4.470 0.000 0.000 0.280 192 S C -0.907 173.667 174.600 -0.042 0.000 1.112 192 S CA -0.876 57.309 58.200 -0.026 0.000 0.925 192 S CB 2.216 65.403 63.200 -0.022 0.000 1.067 192 S HN 0.661 nan 8.310 nan 0.000 0.479 193 Q N 0.904 120.676 119.800 -0.046 0.000 2.340 193 Q HA 0.553 4.893 4.340 0.000 0.000 0.249 193 Q C -1.335 174.633 176.000 -0.054 0.000 0.957 193 Q CA -0.448 55.319 55.803 -0.060 0.000 0.882 193 Q CB 0.846 29.553 28.738 -0.052 0.000 1.235 193 Q HN 0.671 nan 8.270 nan 0.000 0.439 194 V N 3.997 123.868 119.914 -0.072 0.000 2.483 194 V HA 0.317 4.437 4.120 0.000 0.000 0.297 194 V C -1.036 175.028 176.094 -0.049 0.000 1.027 194 V CA -0.755 61.513 62.300 -0.053 0.000 0.855 194 V CB 1.806 33.592 31.823 -0.061 0.000 0.995 194 V HN 0.725 nan 8.190 nan 0.000 0.424 195 K N 5.444 125.833 120.400 -0.018 0.000 2.414 195 K HA 0.454 4.775 4.320 0.000 0.000 0.251 195 K C -2.757 173.857 176.600 0.023 0.000 1.037 195 K CA -1.633 54.651 56.287 -0.006 0.000 0.980 195 K CB 1.366 33.865 32.500 -0.003 0.000 1.280 195 K HN 0.376 nan 8.250 nan 0.000 0.451 196 P HA -0.063 nan 4.420 nan 0.000 0.267 196 P C 0.518 177.859 177.300 0.069 0.000 1.200 196 P CA 0.104 63.254 63.100 0.084 0.000 0.772 196 P CB 0.620 32.398 31.700 0.131 0.000 0.855 197 T N -0.540 114.056 114.554 0.070 0.000 3.129 197 T HA 0.342 4.692 4.350 0.000 0.000 0.267 197 T C 0.185 174.924 174.700 0.064 0.000 1.018 197 T CA -0.127 62.006 62.100 0.055 0.000 0.903 197 T CB -0.285 68.606 68.868 0.039 0.000 1.067 197 T HN 0.186 nan 8.240 nan 0.000 0.549 198 L N 1.284 122.563 121.223 0.092 0.000 2.381 198 L HA 0.560 4.900 4.340 0.000 0.000 0.268 198 L C -0.746 176.205 176.870 0.135 0.000 0.997 198 L CA -0.916 53.987 54.840 0.106 0.000 0.818 198 L CB 2.702 44.832 42.059 0.118 0.000 1.310 198 L HN 0.177 nan 8.230 nan 0.000 0.416 199 E N 2.155 122.427 120.200 0.119 0.000 2.360 199 E HA 0.285 4.636 4.350 0.000 0.000 0.269 199 E C -1.053 175.627 176.600 0.134 0.000 1.022 199 E CA -0.239 56.226 56.400 0.107 0.000 0.887 199 E CB 1.080 30.826 29.700 0.076 0.000 0.990 199 E HN 0.438 nan 8.360 nan 0.000 0.426 200 C N 1.744 121.091 119.300 0.079 0.000 3.236 200 C HA 0.368 4.828 4.460 0.000 0.000 0.312 200 C C -0.976 173.989 174.990 -0.042 0.000 1.374 200 C CA -0.983 58.016 59.018 -0.030 0.000 1.455 200 C CB 1.935 29.623 27.740 -0.087 0.000 1.834 200 C HN 0.668 nan 8.230 nan 0.000 0.460 201 D N 1.193 121.511 120.400 -0.137 0.000 2.381 201 D HA 0.422 5.062 4.640 0.000 0.000 0.235 201 D C -1.211 175.056 176.300 -0.056 0.000 1.068 201 D CA -0.003 53.942 54.000 -0.092 0.000 0.832 201 D CB 1.462 42.174 40.800 -0.148 0.000 1.101 201 D HN 0.414 nan 8.370 nan 0.000 0.515 202 F N 3.911 123.798 119.950 -0.105 0.000 2.404 202 F HA 0.458 4.985 4.527 0.000 0.000 0.354 202 F C -1.357 174.427 175.800 -0.026 0.000 1.122 202 F CA -0.681 57.296 58.000 -0.039 0.000 1.080 202 F CB 0.500 39.588 39.000 0.147 0.000 1.131 202 F HN 0.154 nan 8.300 nan 0.000 0.471 203 L N 6.695 127.616 121.223 -0.504 0.000 2.362 203 L HA 0.667 5.007 4.340 0.000 0.000 0.271 203 L C -1.092 175.590 176.870 -0.315 0.000 1.002 203 L CA -1.264 53.347 54.840 -0.381 0.000 0.818 203 L CB 2.091 44.025 42.059 -0.207 0.000 1.298 203 L HN 0.295 nan 8.230 nan 0.000 0.420 204 V N 1.355 121.177 119.914 -0.153 0.000 2.409 204 V HA 0.632 4.752 4.120 0.000 0.000 0.291 204 V C 0.310 176.425 176.094 0.036 0.000 1.020 204 V CA -0.438 61.829 62.300 -0.054 0.000 0.848 204 V CB 1.637 33.434 31.823 -0.045 0.000 0.990 204 V HN 0.873 nan 8.190 nan 0.000 0.430 205 G N 3.473 112.173 108.800 -0.168 0.000 2.417 205 G HA2 0.472 4.432 3.960 0.000 0.000 0.320 205 G HA3 0.472 4.432 3.960 0.000 0.000 0.320 205 G C -1.621 173.150 174.900 -0.215 0.000 1.204 205 G CA -0.488 44.323 45.100 -0.483 0.000 0.923 205 G HN 0.643 nan 8.290 nan 0.000 0.466 206 W N 3.766 124.892 121.300 -0.290 0.000 2.361 206 W HA 0.523 5.183 4.660 -0.000 0.000 0.309 206 W C 0.625 177.050 176.519 -0.158 0.000 1.122 206 W CA -1.233 56.004 57.345 -0.181 0.000 1.208 206 W CB 1.638 31.016 29.460 -0.138 0.000 1.246 206 W HN 0.511 nan 8.180 nan 0.000 0.490 207 T N 3.106 117.388 114.554 -0.453 0.000 3.355 207 T HA 0.216 4.567 4.350 0.000 0.000 0.376 207 T C 0.094 174.287 174.700 -0.846 0.000 1.683 207 T CA -0.844 60.943 62.100 -0.523 0.000 1.269 207 T CB -0.484 68.209 68.868 -0.292 0.000 1.158 207 T HN 0.482 nan 8.240 nan 0.000 0.703 208 K N 2.356 121.867 120.400 -1.482 0.000 1.885 208 K HA -0.100 4.220 4.320 0.000 0.000 0.209 208 K C 0.135 176.385 176.600 -0.584 0.000 1.093 208 K CA 0.482 55.828 56.287 -1.568 0.000 1.427 208 K CB -0.547 31.190 32.500 -1.271 0.000 0.899 208 K HN 0.731 nan 8.250 nan 0.000 0.297 209 E N 1.325 121.322 120.200 -0.339 0.000 2.304 209 E HA 0.139 4.489 4.350 0.000 0.000 0.277 209 E C -1.013 175.579 176.600 -0.013 0.000 0.898 209 E CA -0.819 55.499 56.400 -0.138 0.000 0.764 209 E CB 1.867 31.481 29.700 -0.142 0.000 1.216 209 E HN 0.112 nan 8.360 nan 0.000 0.419 210 V N 2.963 122.883 119.914 0.010 0.000 2.529 210 V HA 0.185 4.305 4.120 0.000 0.000 0.292 210 V C 0.833 176.943 176.094 0.027 0.000 1.028 210 V CA 0.322 62.646 62.300 0.039 0.000 1.074 210 V CB 0.442 32.282 31.823 0.027 0.000 0.958 210 V HN 0.752 nan 8.190 nan 0.000 0.481 211 A N 5.211 128.057 122.820 0.043 0.000 2.327 211 A HA 0.498 4.818 4.320 0.000 0.000 0.255 211 A C 0.402 178.003 177.584 0.028 0.000 1.099 211 A CA -0.449 51.607 52.037 0.031 0.000 0.801 211 A CB 0.185 19.209 19.000 0.041 0.000 1.062 211 A HN 0.765 nan 8.150 nan 0.000 0.496 212 V N 1.547 121.479 119.914 0.030 0.000 2.931 212 V HA -0.021 4.100 4.120 0.000 0.000 0.290 212 V C 1.438 177.557 176.094 0.041 0.000 1.315 212 V CA 0.965 63.288 62.300 0.038 0.000 1.393 212 V CB -0.426 31.432 31.823 0.058 0.000 0.887 212 V HN 1.266 nan 8.190 nan 0.000 0.520 213 S N 3.477 119.204 115.700 0.045 0.000 2.477 213 S HA 0.212 4.682 4.470 0.000 0.000 0.261 213 S C 1.472 176.105 174.600 0.054 0.000 1.197 213 S CA 0.143 58.371 58.200 0.047 0.000 1.015 213 S CB 0.808 64.038 63.200 0.051 0.000 1.077 213 S HN 1.096 nan 8.310 nan 0.000 0.505 214 S N -0.499 115.237 115.700 0.059 0.000 2.421 214 S HA 0.024 4.495 4.470 0.000 0.000 0.224 214 S C 1.091 175.724 174.600 0.056 0.000 1.035 214 S CA 0.101 58.330 58.200 0.048 0.000 0.953 214 S CB -1.052 62.172 63.200 0.039 0.000 0.810 214 S HN 0.809 nan 8.310 nan 0.000 0.497 218 Q N 0.190 119.964 119.800 -0.042 0.000 2.096 218 Q HA -0.326 4.014 4.340 0.000 0.000 0.204 218 Q C 2.042 177.971 176.000 -0.118 0.000 0.982 218 Q CA 2.556 58.308 55.803 -0.085 0.000 0.850 218 Q CB -0.053 28.599 28.738 -0.144 0.000 0.901 218 Q HN 0.606 nan 8.270 nan 0.000 0.422 219 Q N 0.609 120.310 119.800 -0.164 0.000 2.084 219 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 219 Q C 1.732 177.657 176.000 -0.125 0.000 0.978 219 Q CA 1.449 57.162 55.803 -0.149 0.000 0.844 219 Q CB -0.087 28.579 28.738 -0.121 0.000 0.898 219 Q HN 0.426 nan 8.270 nan 0.000 0.426 220 I N 0.711 121.199 120.570 -0.136 0.000 2.179 220 I HA -0.307 3.863 4.170 0.000 0.000 0.242 220 I C 2.108 178.080 176.117 -0.241 0.000 1.088 220 I CA 1.709 62.863 61.300 -0.244 0.000 1.357 220 I CB -0.507 37.260 38.000 -0.389 0.000 1.051 220 I HN 0.261 nan 8.210 nan 0.000 0.409 221 K N 0.931 121.267 120.400 -0.108 0.000 2.283 221 K HA -0.186 4.134 4.320 0.000 0.000 0.202 221 K C 1.826 178.399 176.600 -0.046 0.000 1.048 221 K CA 1.159 57.432 56.287 -0.024 0.000 0.948 221 K CB -0.345 32.199 32.500 0.073 0.000 0.742 221 K HN 0.397 nan 8.250 nan 0.000 0.458 222 Q N 0.548 120.305 119.800 -0.072 0.000 2.369 222 Q HA 0.007 4.347 4.340 0.000 0.000 0.206 222 Q C 0.922 176.879 176.000 -0.072 0.000 0.963 222 Q CA 0.714 56.480 55.803 -0.062 0.000 0.894 222 Q CB 0.095 28.791 28.738 -0.070 0.000 0.965 222 Q HN 0.433 nan 8.270 nan 0.000 0.475 223 N N -0.028 118.603 118.700 -0.116 0.000 2.412 223 N HA 0.065 4.805 4.740 0.000 0.000 0.184 223 N C 0.039 175.468 175.510 -0.134 0.000 1.101 223 N CA 0.324 53.291 53.050 -0.138 0.000 0.881 223 N CB 0.408 38.770 38.487 -0.208 0.000 0.969 223 N HN 0.218 nan 8.380 nan 0.000 0.459 224 I N 2.607 123.125 120.570 -0.087 0.000 2.598 224 I HA -0.074 4.096 4.170 0.000 0.000 0.284 224 I C 0.145 176.308 176.117 0.076 0.000 1.140 224 I CA -0.050 61.268 61.300 0.029 0.000 1.420 224 I CB 0.048 38.124 38.000 0.127 0.000 1.387 224 I HN 0.174 nan 8.210 nan 0.000 0.553 225 N N 4.410 123.193 118.700 0.138 0.000 2.697 225 N HA 0.202 4.942 4.740 0.000 0.000 0.272 225 N C 0.125 175.716 175.510 0.135 0.000 1.381 225 N CA -0.802 52.310 53.050 0.105 0.000 0.797 225 N CB 0.631 39.158 38.487 0.067 0.000 1.523 225 N HN 0.244 nan 8.380 nan 0.000 0.518 226 Q N 0.029 119.880 119.800 0.084 0.000 2.112 226 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 226 Q C 0.795 176.839 176.000 0.073 0.000 0.987 226 Q CA 1.598 57.441 55.803 0.067 0.000 0.858 226 Q CB -0.584 28.179 28.738 0.042 0.000 0.905 226 Q HN 0.610 nan 8.270 nan 0.000 0.420 227 N N -0.154 118.599 118.700 0.089 0.000 2.084 227 N HA -0.155 4.585 4.740 0.000 0.000 0.190 227 N C 1.632 177.219 175.510 0.128 0.000 1.030 227 N CA 0.976 54.080 53.050 0.090 0.000 0.849 227 N CB -0.573 37.965 38.487 0.086 0.000 1.012 227 N HN 0.218 nan 8.380 nan 0.000 0.423 228 F N 2.157 122.120 119.950 0.021 0.000 2.102 228 F HA -0.041 4.486 4.527 0.000 0.000 0.298 228 F C 2.157 177.981 175.800 0.040 0.000 1.105 228 F CA 0.983 59.001 58.000 0.030 0.000 1.239 228 F CB -0.515 38.499 39.000 0.024 0.000 0.991 228 F HN -0.082 nan 8.300 nan 0.000 0.474 229 L N -0.569 120.615 121.223 -0.065 0.000 2.042 229 L HA -0.244 4.096 4.340 0.000 0.000 0.210 229 L C 2.371 179.158 176.870 -0.138 0.000 1.076 229 L CA 1.828 56.574 54.840 -0.157 0.000 0.749 229 L CB -1.320 40.735 42.059 -0.007 0.000 0.893 229 L HN 0.152 nan 8.230 nan 0.000 0.432 230 T N -0.881 113.635 114.554 -0.062 0.000 2.701 230 T HA -0.148 4.202 4.350 0.000 0.000 0.263 230 T C 2.150 176.815 174.700 -0.059 0.000 1.040 230 T CA 1.737 63.812 62.100 -0.041 0.000 1.147 230 T CB -0.093 68.772 68.868 -0.006 0.000 0.865 230 T HN 0.296 nan 8.240 nan 0.000 0.426 231 S N 1.167 116.829 115.700 -0.063 0.000 2.368 231 S HA -0.104 4.366 4.470 0.000 0.000 0.224 231 S C 2.355 176.894 174.600 -0.101 0.000 1.029 231 S CA 1.155 59.324 58.200 -0.051 0.000 0.988 231 S CB -0.552 62.647 63.200 -0.001 0.000 0.838 231 S HN 0.475 nan 8.310 nan 0.000 0.462 232 S N 1.600 117.151 115.700 -0.248 0.000 2.353 232 S HA -0.210 4.260 4.470 0.000 0.000 0.222 232 S C 1.939 176.467 174.600 -0.120 0.000 1.035 232 S CA 1.859 59.900 58.200 -0.265 0.000 1.025 232 S CB -0.373 62.489 63.200 -0.563 0.000 0.902 232 S HN 0.521 nan 8.310 nan 0.000 0.440 233 K N 0.542 120.874 120.400 -0.113 0.000 2.063 233 K HA -0.152 4.168 4.320 0.000 0.000 0.208 233 K C 2.007 178.593 176.600 -0.023 0.000 1.048 233 K CA 1.919 58.175 56.287 -0.052 0.000 0.928 233 K CB -0.222 32.249 32.500 -0.048 0.000 0.713 233 K HN 0.531 nan 8.250 nan 0.000 0.442 234 E N -0.596 119.589 120.200 -0.024 0.000 2.150 234 E HA -0.121 4.229 4.350 0.000 0.000 0.193 234 E C 1.894 178.499 176.600 0.008 0.000 0.985 234 E CA 1.546 57.943 56.400 -0.005 0.000 0.814 234 E CB 0.017 29.715 29.700 -0.004 0.000 0.752 234 E HN 0.345 nan 8.360 nan 0.000 0.466 235 T N 0.802 115.361 114.554 0.007 0.000 2.777 235 T HA -0.101 4.249 4.350 0.000 0.000 0.266 235 T C 2.147 176.876 174.700 0.049 0.000 1.040 235 T CA 0.883 63.002 62.100 0.031 0.000 1.141 235 T CB -0.155 68.735 68.868 0.036 0.000 0.868 235 T HN -0.029 nan 8.240 nan 0.000 0.444 236 V N 1.446 121.388 119.914 0.045 0.000 2.255 236 V HA -0.168 3.952 4.120 0.000 0.000 0.247 236 V C 2.694 178.824 176.094 0.059 0.000 1.051 236 V CA 1.413 63.755 62.300 0.069 0.000 1.018 236 V CB -0.821 31.040 31.823 0.063 0.000 0.641 236 V HN 0.303 nan 8.190 nan 0.000 0.445 237 V N 0.143 120.079 119.914 0.036 0.000 2.282 237 V HA -0.283 3.837 4.120 0.000 0.000 0.249 237 V C 2.533 178.648 176.094 0.035 0.000 1.057 237 V CA 2.529 64.847 62.300 0.030 0.000 1.032 237 V CB -0.819 31.014 31.823 0.016 0.000 0.645 237 V HN 0.583 nan 8.190 nan 0.000 0.447 238 S N -0.194 115.527 115.700 0.036 0.000 2.383 238 S HA -0.113 4.357 4.470 0.000 0.000 0.227 238 S C 1.828 176.459 174.600 0.051 0.000 1.026 238 S CA 1.331 59.553 58.200 0.036 0.000 0.981 238 S CB -0.339 62.880 63.200 0.031 0.000 0.818 238 S HN 0.437 nan 8.310 nan 0.000 0.472 239 L N 2.173 123.438 121.223 0.070 0.000 2.017 239 L HA -0.021 4.319 4.340 0.000 0.000 0.208 239 L C 2.198 179.131 176.870 0.105 0.000 1.073 239 L CA 1.579 56.477 54.840 0.097 0.000 0.745 239 L CB -0.877 41.260 42.059 0.130 0.000 0.894 239 L HN 0.117 nan 8.230 nan 0.000 0.432 240 V N -0.140 119.829 119.914 0.092 0.000 2.287 240 V HA -0.340 3.780 4.120 0.000 0.000 0.248 240 V C 2.570 178.701 176.094 0.061 0.000 1.053 240 V CA 2.179 64.526 62.300 0.078 0.000 1.027 240 V CB -0.666 31.188 31.823 0.052 0.000 0.646 240 V HN 0.510 nan 8.190 nan 0.000 0.447 241 E N -0.067 120.160 120.200 0.047 0.000 2.058 241 E HA -0.236 4.114 4.350 0.000 0.000 0.194 241 E C 2.323 178.946 176.600 0.038 0.000 0.997 241 E CA 1.423 57.844 56.400 0.034 0.000 0.801 241 E CB -0.393 29.322 29.700 0.025 0.000 0.746 241 E HN 0.598 nan 8.360 nan 0.000 0.450 242 A N 0.764 123.611 122.820 0.044 0.000 1.940 242 A HA -0.188 4.133 4.320 0.000 0.000 0.219 242 A C 2.145 179.762 177.584 0.056 0.000 1.176 242 A CA 1.170 53.230 52.037 0.038 0.000 0.631 242 A CB -0.570 18.453 19.000 0.039 0.000 0.814 242 A HN 0.168 nan 8.150 nan 0.000 0.446 243 L N -1.229 120.047 121.223 0.088 0.000 2.072 243 L HA -0.138 4.202 4.340 0.000 0.000 0.205 243 L C 2.520 179.439 176.870 0.082 0.000 1.079 243 L CA 1.418 56.327 54.840 0.116 0.000 0.752 243 L CB -0.403 41.753 42.059 0.162 0.000 0.906 243 L HN 0.439 nan 8.230 nan 0.000 0.436 244 E N -0.343 119.892 120.200 0.059 0.000 2.274 244 E HA -0.187 4.163 4.350 0.000 0.000 0.194 244 E C 1.549 178.168 176.600 0.032 0.000 0.996 244 E CA 0.668 57.093 56.400 0.040 0.000 0.840 244 E CB 0.174 29.891 29.700 0.029 0.000 0.772 244 E HN 0.555 nan 8.360 nan 0.000 0.491 245 Q N -0.662 119.156 119.800 0.029 0.000 2.247 245 Q HA 0.157 4.497 4.340 0.000 0.000 0.204 245 Q C 0.635 176.644 176.000 0.015 0.000 0.872 245 Q CA 0.259 56.073 55.803 0.018 0.000 0.951 245 Q CB 1.141 29.886 28.738 0.011 0.000 1.099 245 Q HN 0.259 nan 8.270 nan 0.000 0.501 246 G N 2.513 111.330 108.800 0.029 0.000 2.341 246 G HA2 -0.314 3.646 3.960 0.000 0.000 0.292 246 G HA3 -0.314 3.646 3.960 0.000 0.000 0.292 246 G C -0.289 174.602 174.900 -0.014 0.000 1.021 246 G CA 0.388 45.504 45.100 0.027 0.000 0.905 246 G HN 0.241 nan 8.290 nan 0.000 0.508 247 K N 0.781 121.162 120.400 -0.032 0.000 2.257 247 K HA 0.367 4.687 4.320 0.000 0.000 0.270 247 K C 1.763 178.261 176.600 -0.170 0.000 1.098 247 K CA 0.273 56.512 56.287 -0.080 0.000 0.943 247 K CB 0.915 33.384 32.500 -0.051 0.000 1.316 247 K HN 0.360 nan 8.250 nan 0.000 0.447 248 S N 2.601 118.116 115.700 -0.308 0.000 2.374 248 S HA -0.238 4.232 4.470 0.000 0.000 0.227 248 S C 1.342 175.620 174.600 -0.536 0.000 1.037 248 S CA 1.293 59.063 58.200 -0.716 0.000 1.024 248 S CB -0.131 62.505 63.200 -0.941 0.000 0.861 248 S HN 0.630 nan 8.310 nan 0.000 0.456 249 E N 0.873 120.894 120.200 -0.298 0.000 2.268 249 E HA -0.058 4.292 4.350 0.000 0.000 0.195 249 E C 1.932 178.465 176.600 -0.111 0.000 0.995 249 E CA 1.016 57.309 56.400 -0.177 0.000 0.836 249 E CB -0.122 29.509 29.700 -0.115 0.000 0.763 249 E HN 0.505 nan 8.360 nan 0.000 0.491 250 K N 1.293 121.632 120.400 -0.102 0.000 2.243 250 K HA 0.032 4.352 4.320 0.000 0.000 0.201 250 K C 1.650 178.239 176.600 -0.019 0.000 1.051 250 K CA 0.550 56.810 56.287 -0.045 0.000 0.970 250 K CB 0.072 32.553 32.500 -0.031 0.000 0.755 250 K HN 0.059 nan 8.250 nan 0.000 0.465 251 I N 0.157 120.705 120.570 -0.037 0.000 2.233 251 I HA -0.176 3.994 4.170 0.000 0.000 0.243 251 I C 1.954 178.112 176.117 0.068 0.000 1.093 251 I CA 0.880 62.206 61.300 0.043 0.000 1.380 251 I CB -0.162 37.900 38.000 0.104 0.000 1.067 251 I HN 0.047 nan 8.210 nan 0.000 0.413 252 I N 0.831 121.421 120.570 0.033 0.000 2.163 252 I HA -0.296 3.874 4.170 0.000 0.000 0.243 252 I C 2.487 178.634 176.117 0.051 0.000 1.085 252 I CA 1.633 62.978 61.300 0.075 0.000 1.347 252 I CB -0.492 37.532 38.000 0.039 0.000 1.044 252 I HN 0.290 nan 8.210 nan 0.000 0.408 253 E N 0.389 120.603 120.200 0.023 0.000 2.031 253 E HA -0.248 4.102 4.350 0.000 0.000 0.193 253 E C 2.239 178.864 176.600 0.042 0.000 0.994 253 E CA 1.012 57.427 56.400 0.026 0.000 0.800 253 E CB -0.184 29.523 29.700 0.011 0.000 0.752 253 E HN 0.470 nan 8.360 nan 0.000 0.447 254 Q N 0.508 120.336 119.800 0.047 0.000 2.124 254 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 254 Q C 2.465 178.512 176.000 0.080 0.000 0.977 254 Q CA 0.883 56.723 55.803 0.061 0.000 0.850 254 Q CB -0.437 28.340 28.738 0.065 0.000 0.901 254 Q HN 0.203 nan 8.270 nan 0.000 0.429 255 V N 1.387 121.352 119.914 0.084 0.000 2.343 255 V HA -0.243 3.877 4.120 0.000 0.000 0.247 255 V C 2.095 178.248 176.094 0.098 0.000 1.051 255 V CA 1.897 64.253 62.300 0.093 0.000 1.036 255 V CB -0.508 31.361 31.823 0.076 0.000 0.654 255 V HN 0.395 nan 8.190 nan 0.000 0.451 256 E N -0.115 120.133 120.200 0.079 0.000 2.110 256 E HA -0.163 4.188 4.350 0.000 0.000 0.193 256 E C 2.240 178.883 176.600 0.072 0.000 0.988 256 E CA 1.381 57.822 56.400 0.068 0.000 0.804 256 E CB -0.220 29.508 29.700 0.047 0.000 0.745 256 E HN 0.460 nan 8.360 nan 0.000 0.458 257 V N 1.471 121.428 119.914 0.071 0.000 2.343 257 V HA -0.260 3.860 4.120 0.000 0.000 0.247 257 V C 2.351 178.508 176.094 0.105 0.000 1.051 257 V CA 1.822 64.167 62.300 0.074 0.000 1.036 257 V CB -0.695 31.165 31.823 0.062 0.000 0.654 257 V HN 0.320 nan 8.190 nan 0.000 0.451 258 A N -0.909 121.982 122.820 0.118 0.000 1.972 258 A HA -0.224 4.097 4.320 0.000 0.000 0.219 258 A C 2.527 180.233 177.584 0.204 0.000 1.169 258 A CA 2.161 54.292 52.037 0.156 0.000 0.635 258 A CB -0.599 18.496 19.000 0.158 0.000 0.810 258 A HN 0.475 nan 8.150 nan 0.000 0.446 259 S N -0.718 115.092 115.700 0.183 0.000 2.395 259 S HA -0.087 4.383 4.470 0.000 0.000 0.225 259 S C 1.940 176.641 174.600 0.167 0.000 1.027 259 S CA 1.423 59.756 58.200 0.221 0.000 0.965 259 S CB -0.222 63.076 63.200 0.164 0.000 0.812 259 S HN 0.626 nan 8.310 nan 0.000 0.482 260 K N 0.695 121.157 120.400 0.105 0.000 2.217 260 K HA 0.108 4.428 4.320 0.000 0.000 0.202 260 K C 1.923 178.597 176.600 0.123 0.000 1.051 260 K CA 0.803 57.133 56.287 0.071 0.000 0.952 260 K CB -0.194 32.334 32.500 0.048 0.000 0.736 260 K HN 0.355 nan 8.250 nan 0.000 0.453 261 L N 0.796 122.135 121.223 0.193 0.000 2.093 261 L HA -0.170 4.171 4.340 0.000 0.000 0.208 261 L C 2.229 179.281 176.870 0.302 0.000 1.085 261 L CA 1.045 56.070 54.840 0.309 0.000 0.755 261 L CB -0.366 41.926 42.059 0.390 0.000 0.904 261 L HN 0.187 nan 8.230 nan 0.000 0.435 262 L N -0.538 120.860 121.223 0.292 0.000 2.027 262 L HA -0.189 4.151 4.340 0.000 0.000 0.206 262 L C 2.535 179.476 176.870 0.119 0.000 1.074 262 L CA 1.330 56.300 54.840 0.217 0.000 0.745 262 L CB -0.517 41.733 42.059 0.318 0.000 0.898 262 L HN 0.282 nan 8.230 nan 0.000 0.433 263 E N 0.151 120.459 120.200 0.179 0.000 2.118 263 E HA -0.183 4.167 4.350 0.000 0.000 0.195 263 E C 2.167 178.774 176.600 0.012 0.000 0.992 263 E CA 1.112 57.576 56.400 0.107 0.000 0.804 263 E CB -0.348 29.359 29.700 0.011 0.000 0.741 263 E HN 0.562 nan 8.360 nan 0.000 0.458 264 G N 1.060 109.861 108.800 0.002 0.000 2.471 264 G HA2 -0.202 3.759 3.960 0.000 0.000 0.219 264 G HA3 -0.202 3.759 3.960 0.000 0.000 0.219 264 G C 1.516 176.338 174.900 -0.131 0.000 1.125 264 G CA 0.214 45.292 45.100 -0.036 0.000 0.775 264 G HN 0.098 nan 8.290 nan 0.000 0.548 265 L N -0.279 120.802 121.223 -0.237 0.000 2.095 265 L HA 0.346 4.686 4.340 0.000 0.000 0.204 265 L C 0.915 177.607 176.870 -0.297 0.000 1.080 265 L CA 1.438 56.020 54.840 -0.430 0.000 0.759 265 L CB 0.178 41.790 42.059 -0.745 0.000 0.914 265 L HN 0.197 nan 8.230 nan 0.000 0.439 266 S N -3.689 111.888 115.700 -0.204 0.000 2.565 266 S HA 0.237 4.707 4.470 0.000 0.000 0.274 266 S C 0.419 174.983 174.600 -0.060 0.000 1.144 266 S CA -0.048 58.065 58.200 -0.145 0.000 0.849 266 S CB 1.020 64.099 63.200 -0.201 0.000 1.103 266 S HN 0.078 nan 8.310 nan 0.000 0.455 267 T N 2.045 116.578 114.554 -0.035 0.000 3.067 267 T HA 0.040 4.390 4.350 0.000 0.000 0.261 267 T C 0.738 175.447 174.700 0.016 0.000 1.110 267 T CA 0.902 63.007 62.100 0.007 0.000 1.113 267 T CB -0.318 68.550 68.868 -0.000 0.000 0.917 267 T HN 0.561 nan 8.240 nan 0.000 0.499 268 D N 1.378 121.768 120.400 -0.017 0.000 2.178 268 D HA 0.039 4.679 4.640 0.000 0.000 0.202 268 D C 1.936 178.225 176.300 -0.017 0.000 0.974 268 D CA 0.542 54.533 54.000 -0.015 0.000 0.841 268 D CB -0.218 40.565 40.800 -0.028 0.000 0.953 268 D HN 0.381 nan 8.370 nan 0.000 0.478 269 I N -0.406 120.144 120.570 -0.033 0.000 2.113 269 I HA -0.255 3.915 4.170 0.000 0.000 0.238 269 I C 0.473 176.503 176.117 -0.144 0.000 1.070 269 I CA 0.994 62.249 61.300 -0.075 0.000 1.332 269 I CB -0.276 37.679 38.000 -0.075 0.000 1.044 269 I HN -0.059 nan 8.210 nan 0.000 0.402 270 Y N 2.086 122.388 120.300 0.003 0.000 2.452 270 Y HA 0.130 4.680 4.550 0.000 0.000 0.348 270 Y C 1.005 176.900 175.900 -0.008 0.000 0.985 270 Y CA -0.693 57.410 58.100 0.004 0.000 1.214 270 Y CB 0.444 38.908 38.460 0.007 0.000 1.136 270 Y HN 0.119 nan 8.280 nan 0.000 0.523 271 T N 0.844 115.442 114.554 0.073 0.000 2.881 271 T HA 0.257 4.607 4.350 0.000 0.000 0.278 271 T C -1.813 172.919 174.700 0.053 0.000 0.982 271 T CA -2.153 59.971 62.100 0.039 0.000 0.989 271 T CB 1.458 70.321 68.868 -0.009 0.000 1.058 271 T HN 0.227 nan 8.240 nan 0.000 0.529 272 P HA -0.116 nan 4.420 nan 0.000 0.216 272 P C 1.558 178.864 177.300 0.009 0.000 1.157 272 P CA 0.541 63.651 63.100 0.016 0.000 0.880 272 P CB -0.038 31.660 31.700 -0.004 0.000 0.791 273 L N -1.473 119.738 121.223 -0.021 0.000 2.156 273 L HA -0.051 4.289 4.340 0.000 0.000 0.208 273 L C 2.123 178.972 176.870 -0.036 0.000 1.095 273 L CA 1.516 56.325 54.840 -0.051 0.000 0.770 273 L CB -1.243 40.753 42.059 -0.105 0.000 0.914 273 L HN -0.077 nan 8.230 nan 0.000 0.439 274 L N -1.285 119.943 121.223 0.008 0.000 2.109 274 L HA -0.167 4.173 4.340 0.000 0.000 0.207 274 L C 2.681 179.688 176.870 0.228 0.000 1.086 274 L CA 0.908 55.793 54.840 0.074 0.000 0.760 274 L CB -0.345 41.732 42.059 0.029 0.000 0.910 274 L HN 0.211 nan 8.230 nan 0.000 0.437 275 R N -0.362 120.264 120.500 0.210 0.000 2.081 275 R HA -0.188 4.152 4.340 0.000 0.000 0.235 275 R C 2.336 178.681 176.300 0.074 0.000 1.131 275 R CA 1.488 57.662 56.100 0.124 0.000 0.960 275 R CB -0.201 30.132 30.300 0.055 0.000 0.856 275 R HN 0.448 nan 8.270 nan 0.000 0.436 276 Q N 0.425 120.260 119.800 0.058 0.000 2.079 276 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 276 Q C 2.268 178.326 176.000 0.097 0.000 0.974 276 Q CA 1.219 57.055 55.803 0.056 0.000 0.840 276 Q CB -0.147 28.608 28.738 0.029 0.000 0.898 276 Q HN 0.344 nan 8.270 nan 0.000 0.430 277 L N 1.091 122.344 121.223 0.050 0.000 2.042 277 L HA -0.260 4.081 4.340 0.000 0.000 0.210 277 L C 2.488 179.529 176.870 0.285 0.000 1.076 277 L CA 1.646 56.511 54.840 0.043 0.000 0.749 277 L CB -0.209 41.727 42.059 -0.205 0.000 0.893 277 L HN 0.106 nan 8.230 nan 0.000 0.432 278 K N -0.063 120.459 120.400 0.203 0.000 2.001 278 K HA -0.225 4.096 4.320 0.000 0.000 0.208 278 K C 1.880 178.564 176.600 0.139 0.000 1.048 278 K CA 1.993 58.395 56.287 0.191 0.000 0.932 278 K CB -0.216 32.365 32.500 0.134 0.000 0.715 278 K HN 0.476 nan 8.250 nan 0.000 0.437 279 E N 0.209 120.465 120.200 0.094 0.000 2.160 279 E HA -0.200 4.150 4.350 0.000 0.000 0.195 279 E C 1.872 178.522 176.600 0.083 0.000 0.991 279 E CA 0.975 57.413 56.400 0.064 0.000 0.810 279 E CB -0.188 29.537 29.700 0.042 0.000 0.742 279 E HN 0.451 nan 8.360 nan 0.000 0.466 280 A N 1.553 124.457 122.820 0.140 0.000 2.139 280 A HA -0.181 4.139 4.320 0.000 0.000 0.221 280 A C 2.155 179.767 177.584 0.046 0.000 1.159 280 A CA 1.614 53.725 52.037 0.123 0.000 0.662 280 A CB -0.531 18.620 19.000 0.253 0.000 0.796 280 A HN 0.298 nan 8.150 nan 0.000 0.463 281 S N -0.771 114.967 115.700 0.062 0.000 2.671 281 S HA 0.152 4.622 4.470 0.000 0.000 0.220 281 S C 0.419 175.028 174.600 0.014 0.000 0.951 281 S CA -0.374 57.834 58.200 0.013 0.000 0.932 281 S CB -0.283 62.941 63.200 0.041 0.000 0.777 281 S HN 0.646 nan 8.310 nan 0.000 0.508 282 Q N 1.274 121.085 119.800 0.018 0.000 2.288 282 Q HA 0.250 4.590 4.340 0.000 0.000 0.254 282 Q C -0.237 175.766 176.000 0.004 0.000 0.932 282 Q CA -0.180 55.631 55.803 0.013 0.000 0.902 282 Q CB 0.546 29.292 28.738 0.014 0.000 1.203 282 Q HN 0.267 nan 8.270 nan 0.000 0.415 283 D N 0.132 120.535 120.400 0.005 0.000 2.911 283 D HA -0.183 4.457 4.640 0.000 0.000 0.199 283 D C -0.594 175.705 176.300 -0.001 0.000 1.041 283 D CA 0.970 54.971 54.000 0.002 0.000 1.013 283 D CB -0.959 39.840 40.800 -0.002 0.000 1.093 283 D HN 0.380 nan 8.370 nan 0.000 0.431 284 L N 0.343 121.566 121.223 -0.000 0.000 2.322 284 L HA 0.368 4.708 4.340 0.000 0.000 0.269 284 L C 1.104 177.991 176.870 0.029 0.000 1.012 284 L CA -0.613 54.225 54.840 -0.002 0.000 0.815 284 L CB 1.331 43.370 42.059 -0.033 0.000 1.295 284 L HN -0.219 nan 8.230 nan 0.000 0.438 285 Q N 1.674 121.503 119.800 0.049 0.000 3.181 285 Q HA 0.490 4.830 4.340 0.000 0.000 0.293 285 Q C -0.909 175.219 176.000 0.214 0.000 1.406 285 Q CA -0.233 55.643 55.803 0.122 0.000 1.026 285 Q CB 0.369 29.179 28.738 0.120 0.000 1.630 285 Q HN 0.673 nan 8.270 nan 0.000 0.553 286 A N 0.640 123.552 122.820 0.153 0.000 2.586 286 A HA 0.718 5.038 4.320 0.000 0.000 0.290 286 A C -1.870 175.767 177.584 0.089 0.000 1.086 286 A CA -0.536 51.553 52.037 0.087 0.000 0.665 286 A CB 1.927 20.876 19.000 -0.084 0.000 1.279 286 A HN 0.248 nan 8.150 nan 0.000 0.423 287 V N -0.424 119.522 119.914 0.052 0.000 2.932 287 V HA 0.840 4.960 4.120 0.000 0.000 0.307 287 V C -0.418 175.706 176.094 0.050 0.000 1.147 287 V CA 0.316 62.657 62.300 0.069 0.000 0.951 287 V CB 1.668 33.557 31.823 0.111 0.000 1.031 287 V HN 2.306 nan 8.190 nan 0.000 0.426 288 A N 5.606 128.485 122.820 0.099 0.000 2.384 288 A HA 1.011 5.332 4.320 0.000 0.000 0.312 288 A C -0.796 176.894 177.584 0.177 0.000 1.113 288 A CA -0.646 51.490 52.037 0.164 0.000 0.779 288 A CB 2.039 21.206 19.000 0.278 0.000 1.307 288 A HN 1.056 nan 8.150 nan 0.000 0.436 289 K N 0.193 120.716 120.400 0.205 0.000 2.597 289 K HA 0.461 4.782 4.320 0.000 0.000 0.282 289 K C -0.817 175.915 176.600 0.220 0.000 0.975 289 K CA -0.345 56.097 56.287 0.259 0.000 0.867 289 K CB 1.732 34.356 32.500 0.207 0.000 1.465 289 K HN 0.851 nan 8.250 nan 0.000 0.417 290 S N 0.809 116.624 115.700 0.193 0.000 2.576 290 S HA 0.221 4.691 4.470 0.000 0.000 0.276 290 S C -0.647 173.978 174.600 0.042 0.000 1.339 290 S CA -0.112 58.050 58.200 -0.063 0.000 1.039 290 S CB 0.718 63.556 63.200 -0.603 0.000 0.902 290 S HN 0.516 nan 8.310 nan 0.000 0.516 291 S N 2.764 118.497 115.700 0.056 0.000 2.519 291 S HA 0.706 5.177 4.470 0.000 0.000 0.309 291 S C 0.230 174.888 174.600 0.096 0.000 1.100 291 S CA 0.493 58.780 58.200 0.145 0.000 1.059 291 S CB 0.123 63.457 63.200 0.224 0.000 1.008 291 S HN 1.789 nan 8.310 nan 0.000 0.478 292 G N 3.481 112.318 108.800 0.063 0.000 2.508 292 G HA2 0.010 3.970 3.960 0.000 0.000 0.220 292 G HA3 0.010 3.970 3.960 0.000 0.000 0.220 292 G C 0.916 175.731 174.900 -0.141 0.000 1.287 292 G CA -0.097 44.955 45.100 -0.080 0.000 0.916 292 G HN 1.642 nan 8.290 nan 0.000 0.574 293 A N -0.563 122.171 122.820 -0.143 0.000 1.948 293 A HA 0.464 4.784 4.320 0.000 0.000 0.220 293 A C 2.712 180.349 177.584 0.088 0.000 1.177 293 A CA 2.919 54.910 52.037 -0.078 0.000 0.636 293 A CB -0.992 17.982 19.000 -0.043 0.000 0.815 293 A HN 3.012 nan 8.150 nan 0.000 0.449 294 G N -3.816 104.993 108.800 0.014 0.000 2.660 294 G HA2 0.376 4.336 3.960 0.000 0.000 0.247 294 G HA3 0.376 4.336 3.960 0.000 0.000 0.247 294 G C 1.082 175.970 174.900 -0.019 0.000 1.328 294 G CA 0.578 45.658 45.100 -0.033 0.000 0.884 294 G HN 2.120 nan 8.290 nan 0.000 0.531 295 G N -1.695 107.076 108.800 -0.048 0.000 2.189 295 G HA2 0.457 4.417 3.960 0.000 0.000 0.267 295 G HA3 0.457 4.417 3.960 0.000 0.000 0.267 295 G C 1.572 176.455 174.900 -0.027 0.000 0.975 295 G CA 1.011 46.096 45.100 -0.024 0.000 0.644 295 G HN 3.134 nan 8.290 nan 0.000 0.537 296 G N -1.875 106.903 108.800 -0.037 0.000 2.373 296 G HA2 0.509 4.469 3.960 0.000 0.000 0.250 296 G HA3 0.509 4.469 3.960 0.000 0.000 0.250 296 G C -0.190 174.716 174.900 0.010 0.000 1.304 296 G CA 0.662 45.742 45.100 -0.033 0.000 0.948 296 G HN 1.229 nan 8.290 nan 0.000 0.474 297 D N -1.592 118.850 120.400 0.070 0.000 3.497 297 D HA -0.191 4.449 4.640 0.000 0.000 0.178 297 D C 0.637 177.073 176.300 0.227 0.000 1.185 297 D CA 1.522 55.674 54.000 0.254 0.000 1.091 297 D CB -1.266 39.661 40.800 0.212 0.000 0.574 297 D HN 0.922 nan 8.370 nan 0.000 0.650 298 C N 0.317 119.746 119.300 0.215 0.000 2.349 298 C HA 0.776 5.236 4.460 0.000 0.000 0.361 298 C C 0.984 176.001 174.990 0.044 0.000 1.189 298 C CA 0.232 59.333 59.018 0.137 0.000 2.155 298 C CB 1.043 28.872 27.740 0.149 0.000 2.336 298 C HN 0.617 nan 8.230 nan 0.000 0.540 299 G N 0.185 108.970 108.800 -0.024 0.000 2.481 299 G HA2 0.780 4.740 3.960 0.000 0.000 0.315 299 G HA3 0.780 4.740 3.960 0.000 0.000 0.315 299 G C -1.029 173.905 174.900 0.056 0.000 1.231 299 G CA -0.528 44.567 45.100 -0.007 0.000 0.968 299 G HN 0.902 nan 8.290 nan 0.000 0.482 300 I N -1.468 119.187 120.570 0.142 0.000 2.797 300 I HA 0.939 5.109 4.170 0.000 0.000 0.307 300 I C -0.225 175.996 176.117 0.173 0.000 1.033 300 I CA -1.382 60.020 61.300 0.169 0.000 1.071 300 I CB 2.475 40.619 38.000 0.240 0.000 1.255 300 I HN 0.703 nan 8.210 nan 0.000 0.445 301 A N 5.235 128.123 122.820 0.114 0.000 2.549 301 A HA 0.817 5.137 4.320 0.000 0.000 0.297 301 A C -1.406 176.124 177.584 -0.090 0.000 1.061 301 A CA -0.585 51.473 52.037 0.034 0.000 0.690 301 A CB 1.846 20.876 19.000 0.050 0.000 1.287 301 A HN 0.749 nan 8.150 nan 0.000 0.402 302 L N 1.755 122.864 121.223 -0.190 0.000 2.343 302 L HA 0.576 4.916 4.340 0.000 0.000 0.278 302 L C 0.131 176.642 176.870 -0.599 0.000 0.996 302 L CA -0.443 54.171 54.840 -0.377 0.000 0.831 302 L CB 1.928 43.744 42.059 -0.404 0.000 1.232 302 L HN 0.679 nan 8.230 nan 0.000 0.413 303 S N 2.011 117.347 115.700 -0.607 0.000 2.475 303 S HA 0.591 5.061 4.470 0.000 0.000 0.298 303 S C -0.104 174.082 174.600 -0.690 0.000 1.119 303 S CA -0.408 57.481 58.200 -0.518 0.000 1.085 303 S CB 0.683 63.700 63.200 -0.305 0.000 1.028 303 S HN 0.418 nan 8.310 nan 0.000 0.489 304 F N 2.456 122.384 119.950 -0.035 0.000 2.708 304 F HA 0.353 4.879 4.527 -0.000 0.000 0.300 304 F C 0.158 175.944 175.800 -0.022 0.000 1.118 304 F CA -0.599 57.389 58.000 -0.020 0.000 1.307 304 F CB 0.370 39.362 39.000 -0.014 0.000 0.986 304 F HN 0.642 nan 8.300 nan 0.000 0.522 305 D N -1.752 118.680 120.400 0.052 0.000 2.721 305 D HA 0.376 5.016 4.640 0.000 0.000 0.221 305 D C 0.503 176.792 176.300 -0.018 0.000 1.208 305 D CA -0.272 53.747 54.000 0.031 0.000 0.755 305 D CB 0.657 41.487 40.800 0.050 0.000 1.732 305 D HN -0.026 nan 8.370 nan 0.000 0.490 306 A N 1.786 124.595 122.820 -0.018 0.000 1.906 306 A HA -0.358 3.962 4.320 0.000 0.000 0.222 306 A C 1.941 179.497 177.584 -0.046 0.000 1.282 306 A CA 2.272 54.289 52.037 -0.034 0.000 0.675 306 A CB -0.922 18.065 19.000 -0.022 0.000 0.838 306 A HN 0.646 nan 8.150 nan 0.000 0.469 307 Q N -0.524 119.255 119.800 -0.034 0.000 2.119 307 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 307 Q C 2.461 178.426 176.000 -0.058 0.000 0.972 307 Q CA 1.721 57.499 55.803 -0.041 0.000 0.847 307 Q CB -0.407 28.315 28.738 -0.027 0.000 0.903 307 Q HN 0.684 nan 8.270 nan 0.000 0.433 308 S N -0.283 115.384 115.700 -0.056 0.000 2.382 308 S HA -0.098 4.372 4.470 0.000 0.000 0.228 308 S C 1.920 176.438 174.600 -0.137 0.000 1.027 308 S CA 1.517 59.670 58.200 -0.078 0.000 0.991 308 S CB -0.191 62.980 63.200 -0.048 0.000 0.823 308 S HN 0.432 nan 8.310 nan 0.000 0.469 309 T N 1.479 115.949 114.554 -0.140 0.000 2.821 309 T HA -0.031 4.319 4.350 0.000 0.000 0.267 309 T C 1.815 176.404 174.700 -0.185 0.000 1.046 309 T CA 1.022 63.008 62.100 -0.190 0.000 1.139 309 T CB -0.095 68.678 68.868 -0.159 0.000 0.871 309 T HN 0.335 nan 8.240 nan 0.000 0.454 310 K N 0.337 120.660 120.400 -0.128 0.000 2.097 310 K HA -0.075 4.245 4.320 0.000 0.000 0.205 310 K C 2.232 178.764 176.600 -0.114 0.000 1.050 310 K CA 1.225 57.449 56.287 -0.105 0.000 0.938 310 K CB -0.069 32.389 32.500 -0.070 0.000 0.718 310 K HN 0.207 nan 8.250 nan 0.000 0.442 311 T N 1.612 116.096 114.554 -0.117 0.000 2.904 311 T HA -0.041 4.310 4.350 0.000 0.000 0.267 311 T C 1.665 176.264 174.700 -0.168 0.000 1.059 311 T CA 0.553 62.587 62.100 -0.110 0.000 1.137 311 T CB 0.037 68.854 68.868 -0.085 0.000 0.879 311 T HN 0.160 nan 8.240 nan 0.000 0.467 312 L N 0.466 121.529 121.223 -0.268 0.000 2.056 312 L HA -0.060 4.280 4.340 0.000 0.000 0.207 312 L C 2.539 179.069 176.870 -0.567 0.000 1.078 312 L CA 1.439 55.989 54.840 -0.484 0.000 0.749 312 L CB -0.213 41.468 42.059 -0.631 0.000 0.901 312 L HN 0.219 nan 8.230 nan 0.000 0.433 313 K N -0.417 119.759 120.400 -0.374 0.000 2.057 313 K HA -0.150 4.171 4.320 0.000 0.000 0.207 313 K C 1.839 178.409 176.600 -0.050 0.000 1.049 313 K CA 1.306 57.475 56.287 -0.198 0.000 0.931 313 K CB -0.133 32.291 32.500 -0.127 0.000 0.714 313 K HN 0.346 nan 8.250 nan 0.000 0.440 314 N N 1.119 119.781 118.700 -0.063 0.000 2.043 314 N HA -0.150 4.590 4.740 0.000 0.000 0.193 314 N C 1.793 177.322 175.510 0.031 0.000 1.037 314 N CA 1.308 54.352 53.050 -0.011 0.000 0.851 314 N CB -0.263 38.209 38.487 -0.025 0.000 1.027 314 N HN 0.187 nan 8.380 nan 0.000 0.422 315 R N -0.229 120.278 120.500 0.012 0.000 2.083 315 R HA -0.145 4.195 4.340 0.000 0.000 0.237 315 R C 2.187 178.613 176.300 0.209 0.000 1.137 315 R CA 1.346 57.491 56.100 0.075 0.000 0.951 315 R CB -0.332 29.995 30.300 0.044 0.000 0.851 315 R HN 0.325 nan 8.270 nan 0.000 0.434 316 W N 0.618 121.910 121.300 -0.014 0.000 2.338 316 W HA -0.090 4.570 4.660 0.001 0.000 0.304 316 W C 2.528 179.040 176.519 -0.010 0.000 1.212 316 W CA 0.898 58.235 57.345 -0.013 0.000 1.264 316 W CB -1.065 28.384 29.460 -0.017 0.000 1.142 316 W HN 0.218 nan 8.180 nan 0.000 0.512 317 A N 0.299 123.258 122.820 0.232 0.000 1.883 317 A HA -0.225 4.095 4.320 0.000 0.000 0.217 317 A C 1.822 179.456 177.584 0.084 0.000 1.186 317 A CA 2.201 54.313 52.037 0.126 0.000 0.624 317 A CB -0.906 18.148 19.000 0.090 0.000 0.822 317 A HN 0.186 nan 8.150 nan 0.000 0.444 318 D N 0.099 120.548 120.400 0.081 0.000 2.144 318 D HA -0.106 4.534 4.640 0.000 0.000 0.199 318 D C 1.696 178.024 176.300 0.046 0.000 0.984 318 D CA 1.010 55.042 54.000 0.054 0.000 0.834 318 D CB -0.372 40.457 40.800 0.049 0.000 0.955 318 D HN 0.465 nan 8.370 nan 0.000 0.465 319 L N -0.235 121.027 121.223 0.065 0.000 2.622 319 L HA 0.085 4.426 4.340 0.000 0.000 0.233 319 L C 1.520 178.386 176.870 -0.007 0.000 1.156 319 L CA 0.482 55.342 54.840 0.033 0.000 0.866 319 L CB -0.305 41.785 42.059 0.052 0.000 0.980 319 L HN 0.129 nan 8.230 nan 0.000 0.448 320 G N 0.665 109.467 108.800 0.003 0.000 2.148 320 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 320 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 320 G C 0.210 175.071 174.900 -0.066 0.000 0.981 320 G CA -0.172 44.912 45.100 -0.026 0.000 0.670 320 G HN 0.309 nan 8.290 nan 0.000 0.528 321 I N 0.975 121.502 120.570 -0.072 0.000 2.371 321 I HA 0.295 4.465 4.170 0.000 0.000 0.290 321 I C 0.687 176.774 176.117 -0.050 0.000 1.028 321 I CA -0.410 60.791 61.300 -0.164 0.000 1.345 321 I CB 1.342 39.113 38.000 -0.382 0.000 1.407 321 I HN 0.272 nan 8.210 nan 0.000 0.501 322 E N 6.694 126.887 120.200 -0.012 0.000 2.194 322 E HA 0.170 4.520 4.350 0.000 0.000 0.284 322 E C -0.777 175.882 176.600 0.098 0.000 1.035 322 E CA -0.954 55.507 56.400 0.101 0.000 0.836 322 E CB 1.159 30.997 29.700 0.231 0.000 1.070 322 E HN 0.423 nan 8.360 nan 0.000 0.401 323 L N 6.575 127.872 121.223 0.124 0.000 2.536 323 L HA 0.082 4.422 4.340 0.000 0.000 0.282 323 L C 0.167 177.058 176.870 0.036 0.000 1.147 323 L CA 0.574 55.497 54.840 0.138 0.000 0.936 323 L CB 0.100 42.254 42.059 0.158 0.000 1.279 323 L HN 0.898 nan 8.230 nan 0.000 0.461 324 L N 4.755 125.964 121.223 -0.023 0.000 2.095 324 L HA 0.029 4.369 4.340 0.000 0.000 0.204 324 L C -0.270 176.587 176.870 -0.020 0.000 1.080 324 L CA 0.678 55.425 54.840 -0.156 0.000 0.759 324 L CB 0.161 42.017 42.059 -0.337 0.000 0.914 324 L HN 0.685 nan 8.230 nan 0.000 0.439 325 Y N -0.721 119.495 120.300 -0.140 0.000 2.571 325 Y HA 0.420 4.971 4.550 0.001 0.000 0.341 325 Y C -0.948 174.880 175.900 -0.120 0.000 1.076 325 Y CA -1.075 56.957 58.100 -0.113 0.000 1.029 325 Y CB 1.240 39.638 38.460 -0.104 0.000 1.308 325 Y HN -0.062 nan 8.280 nan 0.000 0.461 326 Q N 4.082 123.379 119.800 -0.839 0.000 2.289 326 Q HA 0.440 4.780 4.340 0.000 0.000 0.270 326 Q C -1.948 173.544 176.000 -0.847 0.000 1.038 326 Q CA -0.653 54.761 55.803 -0.649 0.000 0.812 326 Q CB 2.124 30.668 28.738 -0.322 0.000 1.300 326 Q HN 0.834 nan 8.270 nan 0.000 0.427 327 E N 2.321 122.263 120.200 -0.431 0.000 2.383 327 E HA 0.445 4.796 4.350 0.000 0.000 0.275 327 E C -1.564 175.058 176.600 0.038 0.000 0.918 327 E CA -0.868 55.448 56.400 -0.139 0.000 0.764 327 E CB 1.770 31.595 29.700 0.209 0.000 1.252 327 E HN 0.408 nan 8.360 nan 0.000 0.449 328 R N 3.669 124.195 120.500 0.044 0.000 2.198 328 R HA 0.418 4.758 4.340 0.000 0.000 0.339 328 R C -0.723 175.632 176.300 0.090 0.000 1.020 328 R CA -0.102 56.029 56.100 0.051 0.000 0.864 328 R CB 0.025 30.341 30.300 0.026 0.000 1.105 328 R HN 0.463 nan 8.270 nan 0.000 0.463 1001 H N 0.000 119.079 119.070 0.015 0.000 2.539 1001 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1001 H CA 0.000 56.061 56.048 0.022 0.000 1.023 1001 H CB 0.000 29.775 29.762 0.021 0.000 1.292 1001 H HN 0.000 nan 8.280 nan 0.000 0.496