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 1px7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE AEYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.233 177.300 -0.112 0.000 1.155 1 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 P HA 0.013 nan 4.420 nan 0.000 0.233 2 P C -0.484 176.553 177.300 -0.439 0.000 1.167 2 P CA 0.945 63.819 63.100 -0.376 0.000 0.770 2 P CB 0.259 31.643 31.700 -0.526 0.000 0.837 3 Y N -0.453 119.812 120.300 -0.059 0.000 2.446 3 Y HA 0.550 5.104 4.550 0.007 0.000 0.338 3 Y C 0.546 176.336 175.900 -0.183 0.000 1.055 3 Y CA -0.837 57.132 58.100 -0.219 0.000 1.101 3 Y CB 1.632 40.049 38.460 -0.072 0.000 1.221 3 Y HN -0.352 nan 8.280 nan 0.000 0.460 4 T N 2.208 116.611 114.554 -0.252 0.000 2.921 4 T HA 0.506 4.860 4.350 0.006 0.000 0.297 4 T C -1.227 173.379 174.700 -0.156 0.000 1.013 4 T CA -0.643 61.395 62.100 -0.104 0.000 0.990 4 T CB 1.358 70.165 68.868 -0.102 0.000 1.023 4 T HN 0.296 nan 8.240 nan 0.000 0.447 5 V N 3.811 123.796 119.914 0.119 0.000 2.370 5 V HA 0.503 4.627 4.120 0.006 0.000 0.283 5 V C -0.293 175.883 176.094 0.135 0.000 1.023 5 V CA -0.649 61.760 62.300 0.181 0.000 0.857 5 V CB 1.636 33.604 31.823 0.242 0.000 0.985 5 V HN 0.729 nan 8.190 nan 0.000 0.443 6 V N 6.305 126.273 119.914 0.090 0.000 2.357 6 V HA 0.621 4.745 4.120 0.006 0.000 0.284 6 V C -0.802 175.336 176.094 0.074 0.000 1.018 6 V CA -0.511 61.826 62.300 0.062 0.000 0.841 6 V CB 1.113 32.955 31.823 0.032 0.000 0.991 6 V HN 0.784 nan 8.190 nan 0.000 0.437 7 Y N 4.348 124.538 120.300 -0.183 0.000 2.750 7 Y HA 0.626 5.179 4.550 0.005 0.000 0.335 7 Y C -0.957 174.728 175.900 -0.358 0.000 1.252 7 Y CA -1.906 55.981 58.100 -0.355 0.000 1.064 7 Y CB 1.364 39.741 38.460 -0.137 0.000 1.321 7 Y HN 0.470 nan 8.280 nan 0.000 0.451 8 F N 3.807 123.382 119.950 -0.626 0.000 2.435 8 F HA 0.367 4.898 4.527 0.006 0.000 0.316 8 F C -1.683 173.931 175.800 -0.310 0.000 1.220 8 F CA -1.966 55.736 58.000 -0.498 0.000 1.241 8 F CB -0.050 38.555 39.000 -0.658 0.000 1.234 8 F HN 0.176 nan 8.300 nan 0.000 0.569 9 P HA 0.168 nan 4.420 nan 0.000 0.225 9 P C -0.990 176.325 177.300 0.026 0.000 1.813 9 P CA 0.223 63.348 63.100 0.041 0.000 1.013 9 P CB 0.019 31.743 31.700 0.041 0.000 1.961 10 V N -0.292 119.649 119.914 0.044 0.000 3.188 10 V HA 0.484 4.607 4.120 0.006 0.000 0.305 10 V C 1.170 177.392 176.094 0.213 0.000 1.232 10 V CA -1.150 61.194 62.300 0.074 0.000 1.043 10 V CB 2.440 34.292 31.823 0.047 0.000 1.068 10 V HN -0.011 nan 8.190 nan 0.000 0.439 11 R N 1.392 121.979 120.500 0.145 0.000 2.052 11 R HA 0.306 4.650 4.340 0.006 0.000 0.226 11 R C 1.777 178.247 176.300 0.282 0.000 1.145 11 R CA 1.307 57.498 56.100 0.153 0.000 0.952 11 R CB -0.862 29.422 30.300 -0.027 0.000 0.847 11 R HN 1.413 nan 8.270 nan 0.000 0.431 12 G N 1.377 110.337 108.800 0.266 0.000 2.684 12 G HA2 -0.422 3.542 3.960 0.006 0.000 0.342 12 G HA3 -0.422 3.542 3.960 0.006 0.000 0.342 12 G C 0.590 175.611 174.900 0.202 0.000 1.316 12 G CA 1.027 46.317 45.100 0.317 0.000 0.994 12 G HN 0.402 nan 8.290 nan 0.000 0.541 13 R N -0.759 119.846 120.500 0.176 0.000 2.328 13 R HA 0.201 4.545 4.340 0.006 0.000 0.200 13 R C 1.788 177.935 176.300 -0.254 0.000 0.983 13 R CA 0.679 56.760 56.100 -0.033 0.000 1.062 13 R CB -0.400 29.894 30.300 -0.011 0.000 0.956 13 R HN 0.389 nan 8.270 nan 0.000 0.479 14 C N -1.309 117.795 119.300 -0.327 0.000 3.228 14 C HA 0.307 4.771 4.460 0.006 0.000 0.290 14 C C 2.362 177.300 174.990 -0.087 0.000 1.301 14 C CA -0.233 58.587 59.018 -0.331 0.000 1.703 14 C CB 0.188 27.640 27.740 -0.480 0.000 2.141 14 C HN 0.546 nan 8.230 nan 0.000 0.656 15 A N 1.292 124.136 122.820 0.040 0.000 1.883 15 A HA -0.012 4.312 4.320 0.006 0.000 0.217 15 A C 2.346 180.005 177.584 0.123 0.000 1.186 15 A CA 2.204 54.349 52.037 0.179 0.000 0.624 15 A CB -0.827 18.306 19.000 0.220 0.000 0.822 15 A HN 0.549 nan 8.150 nan 0.000 0.444 16 A N 0.153 122.994 122.820 0.035 0.000 1.902 16 A HA 0.018 4.341 4.320 0.006 0.000 0.217 16 A C 2.128 179.622 177.584 -0.150 0.000 1.181 16 A CA 1.711 53.752 52.037 0.007 0.000 0.623 16 A CB -0.800 18.215 19.000 0.025 0.000 0.818 16 A HN 1.028 nan 8.150 nan 0.000 0.443 17 L N -2.006 119.068 121.223 -0.249 0.000 2.141 17 L HA 0.055 4.399 4.340 0.006 0.000 0.209 17 L C 2.157 178.668 176.870 -0.598 0.000 1.094 17 L CA 1.825 56.402 54.840 -0.438 0.000 0.763 17 L CB -0.654 41.103 42.059 -0.503 0.000 0.908 17 L HN 0.149 nan 8.230 nan 0.000 0.437 18 R N -0.103 120.105 120.500 -0.486 0.000 2.075 18 R HA 0.020 4.364 4.340 0.006 0.000 0.232 18 R C 2.280 178.080 176.300 -0.832 0.000 1.126 18 R CA 1.992 57.679 56.100 -0.689 0.000 0.963 18 R CB -0.520 29.742 30.300 -0.063 0.000 0.858 18 R HN 0.384 nan 8.270 nan 0.000 0.435 19 M N 0.451 119.764 119.600 -0.478 0.000 2.108 19 M HA -0.200 4.284 4.480 0.006 0.000 0.261 19 M C 2.353 178.237 176.300 -0.694 0.000 1.066 19 M CA 1.596 56.641 55.300 -0.426 0.000 1.107 19 M CB -0.359 32.246 32.600 0.009 0.000 1.356 19 M HN 0.219 nan 8.290 nan 0.000 0.406 20 L N 0.474 121.099 121.223 -0.997 0.000 2.017 20 L HA -0.233 4.111 4.340 0.006 0.000 0.208 20 L C 2.242 178.627 176.870 -0.809 0.000 1.073 20 L CA 1.469 55.434 54.840 -1.457 0.000 0.745 20 L CB -0.193 41.189 42.059 -1.129 0.000 0.894 20 L HN 0.290 nan 8.230 nan 0.000 0.432 21 L N -0.306 120.470 121.223 -0.745 0.000 2.046 21 L HA -0.204 4.140 4.340 0.006 0.000 0.208 21 L C 2.850 179.558 176.870 -0.269 0.000 1.077 21 L CA 1.221 55.727 54.840 -0.556 0.000 0.747 21 L CB -0.850 40.645 42.059 -0.938 0.000 0.896 21 L HN 0.374 nan 8.230 nan 0.000 0.432 22 A N -0.105 122.504 122.820 -0.352 0.000 1.873 22 A HA -0.285 4.039 4.320 0.006 0.000 0.215 22 A C 1.972 179.501 177.584 -0.090 0.000 1.186 22 A CA 2.070 54.032 52.037 -0.125 0.000 0.616 22 A CB -0.715 18.006 19.000 -0.466 0.000 0.823 22 A HN 0.421 nan 8.150 nan 0.000 0.442 23 D N -1.028 119.273 120.400 -0.165 0.000 2.218 23 D HA -0.119 4.525 4.640 0.006 0.000 0.204 23 D C 1.678 177.971 176.300 -0.011 0.000 0.976 23 D CA 1.015 54.998 54.000 -0.028 0.000 0.853 23 D CB 0.044 40.896 40.800 0.088 0.000 0.939 23 D HN 0.327 nan 8.370 nan 0.000 0.481 24 Q N -0.716 119.040 119.800 -0.073 0.000 2.280 24 Q HA 0.220 4.564 4.340 0.006 0.000 0.201 24 Q C 1.171 177.181 176.000 0.017 0.000 0.890 24 Q CA 0.570 56.357 55.803 -0.026 0.000 0.947 24 Q CB 0.649 29.347 28.738 -0.067 0.000 1.081 24 Q HN 0.344 nan 8.270 nan 0.000 0.502 25 G N 1.699 110.519 108.800 0.033 0.000 2.249 25 G HA2 -0.244 3.719 3.960 0.006 0.000 0.273 25 G HA3 -0.244 3.719 3.960 0.006 0.000 0.273 25 G C 0.097 175.061 174.900 0.106 0.000 1.036 25 G CA 0.227 45.368 45.100 0.069 0.000 0.824 25 G HN 0.175 nan 8.290 nan 0.000 0.504 26 Q N -0.188 119.703 119.800 0.153 0.000 2.221 26 Q HA 0.628 4.972 4.340 0.006 0.000 0.242 26 Q C 0.286 176.503 176.000 0.362 0.000 0.940 26 Q CA -0.158 55.793 55.803 0.248 0.000 0.896 26 Q CB 1.624 30.536 28.738 0.290 0.000 1.226 26 Q HN 0.337 nan 8.270 nan 0.000 0.463 27 S N 1.141 117.043 115.700 0.337 0.000 2.549 27 S HA 0.749 5.223 4.470 0.006 0.000 0.297 27 S C -0.775 174.113 174.600 0.481 0.000 1.115 27 S CA -0.801 57.563 58.200 0.273 0.000 1.059 27 S CB 0.806 64.061 63.200 0.092 0.000 1.046 27 S HN 0.594 nan 8.310 nan 0.000 0.506 28 W N 1.090 122.451 121.300 0.101 0.000 3.066 28 W HA 0.758 5.422 4.660 0.006 0.000 0.330 28 W C -1.567 174.987 176.519 0.059 0.000 1.253 28 W CA -1.037 56.376 57.345 0.114 0.000 1.187 28 W CB 0.658 30.216 29.460 0.164 0.000 1.434 28 W HN 0.506 nan 8.180 nan 0.000 0.572 29 K N 1.618 122.153 120.400 0.225 0.000 2.182 29 K HA 0.382 4.706 4.320 0.006 0.000 0.262 29 K C -0.752 175.973 176.600 0.208 0.000 0.957 29 K CA -0.167 56.167 56.287 0.079 0.000 0.842 29 K CB 1.469 33.998 32.500 0.049 0.000 1.099 29 K HN 0.410 nan 8.250 nan 0.000 0.438 30 E N 2.997 123.267 120.200 0.117 0.000 2.081 30 E HA 0.102 4.456 4.350 0.006 0.000 0.276 30 E C -1.014 175.656 176.600 0.116 0.000 0.950 30 E CA -0.534 55.981 56.400 0.191 0.000 0.776 30 E CB 1.572 31.378 29.700 0.175 0.000 1.094 30 E HN 0.503 nan 8.360 nan 0.000 0.402 31 E N 2.524 122.792 120.200 0.115 0.000 2.081 31 E HA 0.205 4.559 4.350 0.006 0.000 0.276 31 E C -1.087 175.558 176.600 0.075 0.000 0.950 31 E CA -0.656 55.789 56.400 0.075 0.000 0.776 31 E CB 0.835 30.569 29.700 0.056 0.000 1.094 31 E HN 0.085 nan 8.360 nan 0.000 0.402 32 V N 5.097 125.051 119.914 0.067 0.000 2.432 32 V HA 0.287 4.411 4.120 0.006 0.000 0.275 32 V C -0.140 175.984 176.094 0.050 0.000 1.043 32 V CA -0.789 61.547 62.300 0.059 0.000 0.925 32 V CB 1.444 33.306 31.823 0.065 0.000 0.985 32 V HN 0.470 nan 8.190 nan 0.000 0.466 33 V N 4.803 124.730 119.914 0.021 0.000 2.347 33 V HA 0.372 4.496 4.120 0.006 0.000 0.280 33 V C 0.606 176.804 176.094 0.174 0.000 1.021 33 V CA -0.484 61.859 62.300 0.071 0.000 0.847 33 V CB 1.713 33.514 31.823 -0.037 0.000 0.990 33 V HN 1.050 nan 8.190 nan 0.000 0.444 34 T N 1.887 116.546 114.554 0.175 0.000 2.849 34 T HA 0.336 4.690 4.350 0.006 0.000 0.284 34 T C 1.283 176.119 174.700 0.227 0.000 1.004 34 T CA -0.518 61.681 62.100 0.165 0.000 1.021 34 T CB 1.568 70.502 68.868 0.110 0.000 1.013 34 T HN 0.161 nan 8.240 nan 0.000 0.527 35 V N 1.769 121.769 119.914 0.143 0.000 2.407 35 V HA -0.143 3.981 4.120 0.006 0.000 0.248 35 V C 2.633 178.836 176.094 0.182 0.000 1.055 35 V CA 2.072 64.451 62.300 0.131 0.000 1.049 35 V CB -1.123 30.711 31.823 0.019 0.000 0.662 35 V HN 0.888 nan 8.190 nan 0.000 0.455 36 E N 0.061 120.339 120.200 0.129 0.000 2.077 36 E HA -0.167 4.187 4.350 0.006 0.000 0.193 36 E C 2.267 178.947 176.600 0.134 0.000 0.989 36 E CA 1.803 58.267 56.400 0.106 0.000 0.800 36 E CB -0.778 28.965 29.700 0.071 0.000 0.746 36 E HN 0.520 nan 8.360 nan 0.000 0.452 37 T N 0.404 115.059 114.554 0.169 0.000 2.684 37 T HA -0.193 4.161 4.350 0.006 0.000 0.267 37 T C 1.261 176.109 174.700 0.246 0.000 1.036 37 T CA 1.171 63.379 62.100 0.179 0.000 1.148 37 T CB -0.433 68.551 68.868 0.193 0.000 0.863 37 T HN 0.392 nan 8.240 nan 0.000 0.436 38 W N 1.796 123.170 121.300 0.124 0.000 2.338 38 W HA -0.176 4.488 4.660 0.006 0.000 0.304 38 W C 2.079 178.649 176.519 0.085 0.000 1.212 38 W CA 1.212 58.650 57.345 0.154 0.000 1.264 38 W CB -0.156 29.462 29.460 0.263 0.000 1.142 38 W HN 0.407 nan 8.180 nan 0.000 0.512 39 Q N -0.199 119.686 119.800 0.142 0.000 2.291 39 Q HA -0.224 4.119 4.340 0.006 0.000 0.205 39 Q C 2.058 178.030 176.000 -0.047 0.000 0.970 39 Q CA 1.141 56.950 55.803 0.010 0.000 0.876 39 Q CB -0.446 28.325 28.738 0.054 0.000 0.935 39 Q HN 0.224 nan 8.270 nan 0.000 0.455 40 E N 0.215 120.404 120.200 -0.017 0.000 2.160 40 E HA -0.193 4.161 4.350 0.006 0.000 0.195 40 E C 1.369 177.914 176.600 -0.091 0.000 0.991 40 E CA 1.414 57.795 56.400 -0.032 0.000 0.810 40 E CB -0.049 29.653 29.700 0.003 0.000 0.742 40 E HN 0.472 nan 8.360 nan 0.000 0.466 41 G N -0.139 108.553 108.800 -0.180 0.000 2.268 41 G HA2 -0.384 3.579 3.960 0.006 0.000 0.240 41 G HA3 -0.384 3.579 3.960 0.006 0.000 0.240 41 G C 1.303 176.068 174.900 -0.226 0.000 1.010 41 G CA 1.310 46.257 45.100 -0.255 0.000 0.618 41 G HN 0.516 nan 8.290 nan 0.000 0.516 42 S N 0.197 115.816 115.700 -0.136 0.000 2.414 42 S HA 0.230 4.703 4.470 0.006 0.000 0.227 42 S C 2.218 176.768 174.600 -0.084 0.000 1.022 42 S CA 1.190 59.334 58.200 -0.094 0.000 0.958 42 S CB -0.129 63.044 63.200 -0.046 0.000 0.797 42 S HN 0.604 nan 8.310 nan 0.000 0.493 43 L N 1.488 122.671 121.223 -0.068 0.000 2.027 43 L HA -0.082 4.262 4.340 0.006 0.000 0.206 43 L C 2.769 179.611 176.870 -0.047 0.000 1.074 43 L CA 1.927 56.781 54.840 0.023 0.000 0.745 43 L CB -0.555 41.604 42.059 0.168 0.000 0.898 43 L HN 0.406 nan 8.230 nan 0.000 0.433 44 K N -0.052 120.113 120.400 -0.392 0.000 2.020 44 K HA -0.234 4.090 4.320 0.006 0.000 0.212 44 K C 1.910 178.379 176.600 -0.218 0.000 1.050 44 K CA 1.759 57.696 56.287 -0.583 0.000 0.929 44 K CB -0.153 31.633 32.500 -1.190 0.000 0.714 44 K HN 0.419 nan 8.250 nan 0.000 0.443 45 A N 0.690 123.390 122.820 -0.201 0.000 2.019 45 A HA -0.124 4.200 4.320 0.006 0.000 0.219 45 A C 1.970 179.502 177.584 -0.087 0.000 1.164 45 A CA 2.014 53.977 52.037 -0.124 0.000 0.644 45 A CB -0.479 18.456 19.000 -0.109 0.000 0.805 45 A HN 0.567 nan 8.150 nan 0.000 0.449 46 S N -1.992 113.672 115.700 -0.060 0.000 2.558 46 S HA 0.068 4.542 4.470 0.006 0.000 0.217 46 S C 0.567 175.143 174.600 -0.039 0.000 0.975 46 S CA 0.044 58.228 58.200 -0.027 0.000 0.912 46 S CB -0.992 62.221 63.200 0.021 0.000 0.776 46 S HN 0.410 nan 8.310 nan 0.000 0.526 47 C N 2.505 121.763 119.300 -0.070 0.000 2.514 47 C HA 0.390 4.853 4.460 0.006 0.000 0.392 47 C C 1.867 176.516 174.990 -0.568 0.000 1.294 47 C CA -0.743 58.107 59.018 -0.280 0.000 1.957 47 C CB 0.172 27.927 27.740 0.025 0.000 2.541 47 C HN 0.643 nan 8.230 nan 0.000 0.569 48 L N 3.584 124.092 121.223 -1.192 0.000 1.997 48 L HA -0.180 4.163 4.340 0.006 0.000 0.216 48 L C 1.189 177.632 176.870 -0.711 0.000 1.074 48 L CA 2.354 56.647 54.840 -0.912 0.000 0.763 48 L CB -0.535 40.880 42.059 -1.073 0.000 0.890 48 L HN 0.795 nan 8.230 nan 0.000 0.434 49 Y N -0.356 119.762 120.300 -0.303 0.000 2.681 49 Y HA 0.486 5.041 4.550 0.008 0.000 0.267 49 Y C 1.557 177.442 175.900 -0.026 0.000 1.166 49 Y CA -0.327 57.712 58.100 -0.102 0.000 1.209 49 Y CB -0.151 38.288 38.460 -0.034 0.000 1.161 49 Y HN 0.242 nan 8.280 nan 0.000 0.534 50 G N 0.567 109.394 108.800 0.045 0.000 2.203 50 G HA2 -0.262 3.702 3.960 0.006 0.000 0.263 50 G HA3 -0.262 3.702 3.960 0.006 0.000 0.263 50 G C -0.000 175.125 174.900 0.375 0.000 1.012 50 G CA 0.388 45.569 45.100 0.136 0.000 0.749 50 G HN 0.432 nan 8.290 nan 0.000 0.512 51 Q N -1.630 118.394 119.800 0.374 0.000 2.565 51 Q HA 0.757 5.101 4.340 0.006 0.000 0.294 51 Q C -0.355 175.858 176.000 0.354 0.000 1.005 51 Q CA -1.025 55.039 55.803 0.436 0.000 0.771 51 Q CB 1.830 30.754 28.738 0.309 0.000 1.486 51 Q HN 0.213 nan 8.270 nan 0.000 0.422 52 L N 1.549 122.875 121.223 0.172 0.000 2.313 52 L HA 0.623 4.967 4.340 0.006 0.000 0.268 52 L C -2.141 174.860 176.870 0.218 0.000 1.010 52 L CA -2.084 52.816 54.840 0.099 0.000 0.814 52 L CB 1.492 43.326 42.059 -0.375 0.000 1.304 52 L HN 0.450 nan 8.230 nan 0.000 0.441 53 P HA 0.106 nan 4.420 nan 0.000 0.272 53 P C -1.449 175.899 177.300 0.081 0.000 1.223 53 P CA -0.310 62.799 63.100 0.014 0.000 0.784 53 P CB 1.297 32.833 31.700 -0.273 0.000 0.923 54 K N 1.896 122.315 120.400 0.031 0.000 2.324 54 K HA 0.527 4.850 4.320 0.006 0.000 0.253 54 K C -1.933 174.642 176.600 -0.043 0.000 0.932 54 K CA -0.734 55.473 56.287 -0.132 0.000 0.799 54 K CB 1.218 33.685 32.500 -0.056 0.000 1.154 54 K HN 0.373 nan 8.250 nan 0.000 0.425 55 F N 2.402 122.164 119.950 -0.314 0.000 2.569 55 F HA 0.356 4.887 4.527 0.007 0.000 0.312 55 F C -1.318 174.374 175.800 -0.179 0.000 1.109 55 F CA -0.388 57.491 58.000 -0.202 0.000 0.919 55 F CB 2.239 41.115 39.000 -0.205 0.000 1.211 55 F HN 0.500 nan 8.300 nan 0.000 0.446 56 Q N 3.888 123.326 119.800 -0.604 0.000 2.330 56 Q HA 0.278 4.622 4.340 0.006 0.000 0.269 56 Q C -1.752 173.936 176.000 -0.520 0.000 1.022 56 Q CA -0.873 54.685 55.803 -0.407 0.000 0.796 56 Q CB 2.248 30.836 28.738 -0.249 0.000 1.271 56 Q HN 0.478 nan 8.270 nan 0.000 0.450 57 D N 2.377 122.657 120.400 -0.199 0.000 2.432 57 D HA 0.374 5.017 4.640 0.006 0.000 0.265 57 D C 0.595 176.872 176.300 -0.038 0.000 1.160 57 D CA 0.527 54.538 54.000 0.019 0.000 0.911 57 D CB 0.395 41.399 40.800 0.341 0.000 1.052 57 D HN 0.747 nan 8.370 nan 0.000 0.508 58 G N 4.440 113.176 108.800 -0.107 0.000 2.550 58 G HA2 -0.320 3.644 3.960 0.006 0.000 0.277 58 G HA3 -0.320 3.644 3.960 0.006 0.000 0.277 58 G C 0.614 175.473 174.900 -0.069 0.000 1.190 58 G CA 0.421 45.471 45.100 -0.083 0.000 0.971 58 G HN 0.565 nan 8.290 nan 0.000 0.559 59 D N 0.305 120.677 120.400 -0.046 0.000 2.328 59 D HA 0.285 4.929 4.640 0.006 0.000 0.226 59 D C 1.029 177.306 176.300 -0.039 0.000 1.066 59 D CA 0.140 54.115 54.000 -0.040 0.000 0.861 59 D CB 0.108 40.892 40.800 -0.027 0.000 0.912 59 D HN 0.563 nan 8.370 nan 0.000 0.521 60 L N 1.347 122.545 121.223 -0.042 0.000 2.278 60 L HA 0.361 4.705 4.340 0.006 0.000 0.287 60 L C -0.686 176.137 176.870 -0.079 0.000 1.072 60 L CA 0.081 54.891 54.840 -0.051 0.000 0.819 60 L CB 1.156 43.183 42.059 -0.053 0.000 1.176 60 L HN -0.209 nan 8.230 nan 0.000 0.435 61 T N 6.864 121.370 114.554 -0.080 0.000 2.749 61 T HA 0.599 4.953 4.350 0.006 0.000 0.287 61 T C -0.177 174.421 174.700 -0.169 0.000 0.970 61 T CA -0.268 61.751 62.100 -0.136 0.000 0.980 61 T CB 0.564 69.370 68.868 -0.104 0.000 0.924 61 T HN 0.446 nan 8.240 nan 0.000 0.456 62 L N 2.995 124.078 121.223 -0.234 0.000 2.323 62 L HA 0.697 5.040 4.340 0.006 0.000 0.265 62 L C -1.134 175.488 176.870 -0.413 0.000 1.012 62 L CA -1.197 53.528 54.840 -0.193 0.000 0.820 62 L CB 1.661 43.668 42.059 -0.087 0.000 1.334 62 L HN 0.579 nan 8.230 nan 0.000 0.427 63 Y N -0.368 119.973 120.300 0.068 0.000 2.634 63 Y HA 0.521 5.075 4.550 0.006 0.000 0.340 63 Y C -0.740 175.222 175.900 0.102 0.000 1.058 63 Y CA -0.783 57.380 58.100 0.107 0.000 1.081 63 Y CB 1.665 40.217 38.460 0.154 0.000 1.295 63 Y HN 0.432 nan 8.280 nan 0.000 0.487 64 Q N 0.130 120.078 119.800 0.247 0.000 2.344 64 Q HA -0.124 4.220 4.340 0.006 0.000 0.269 64 Q C 0.828 176.823 176.000 -0.009 0.000 1.142 64 Q CA 0.561 56.433 55.803 0.116 0.000 0.604 64 Q CB -1.013 27.799 28.738 0.123 0.000 0.724 64 Q HN 0.994 nan 8.270 nan 0.000 0.319 65 S N 1.073 116.746 115.700 -0.044 0.000 2.387 65 S HA -0.192 4.281 4.470 0.006 0.000 0.230 65 S C 1.143 175.660 174.600 -0.137 0.000 1.035 65 S CA 1.548 59.671 58.200 -0.128 0.000 1.014 65 S CB 0.047 63.178 63.200 -0.116 0.000 0.836 65 S HN 0.625 nan 8.310 nan 0.000 0.466 66 N N 1.001 119.655 118.700 -0.076 0.000 2.409 66 N HA 0.025 4.769 4.740 0.006 0.000 0.179 66 N C 1.588 177.020 175.510 -0.129 0.000 1.032 66 N CA 1.343 54.347 53.050 -0.076 0.000 0.898 66 N CB -0.698 37.786 38.487 -0.006 0.000 0.971 66 N HN 0.490 nan 8.380 nan 0.000 0.441 67 T N 1.648 116.145 114.554 -0.095 0.000 2.812 67 T HA 0.090 4.443 4.350 0.006 0.000 0.264 67 T C 2.106 176.706 174.700 -0.167 0.000 1.042 67 T CA 0.496 62.545 62.100 -0.086 0.000 1.140 67 T CB 0.030 68.889 68.868 -0.015 0.000 0.870 67 T HN 0.143 nan 8.240 nan 0.000 0.445 68 I N 0.689 121.111 120.570 -0.246 0.000 2.226 68 I HA -0.120 4.054 4.170 0.006 0.000 0.245 68 I C 2.235 178.077 176.117 -0.457 0.000 1.100 68 I CA 1.099 62.138 61.300 -0.435 0.000 1.374 68 I CB -0.353 37.256 38.000 -0.652 0.000 1.057 68 I HN 0.193 nan 8.210 nan 0.000 0.413 69 L N 0.130 121.107 121.223 -0.411 0.000 2.046 69 L HA -0.195 4.149 4.340 0.006 0.000 0.208 69 L C 2.820 179.222 176.870 -0.780 0.000 1.077 69 L CA 1.425 55.995 54.840 -0.449 0.000 0.747 69 L CB -0.479 41.437 42.059 -0.238 0.000 0.896 69 L HN 0.170 nan 8.230 nan 0.000 0.432 70 R N -1.231 118.776 120.500 -0.821 0.000 2.075 70 R HA -0.203 4.141 4.340 0.006 0.000 0.232 70 R C 2.303 178.393 176.300 -0.350 0.000 1.126 70 R CA 1.510 57.078 56.100 -0.887 0.000 0.963 70 R CB -0.471 29.592 30.300 -0.396 0.000 0.858 70 R HN 0.387 nan 8.270 nan 0.000 0.435 71 H N 0.614 119.504 119.070 -0.300 0.000 2.321 71 H HA -0.095 4.465 4.556 0.006 0.000 0.300 71 H C 1.711 176.941 175.328 -0.163 0.000 1.087 71 H CA 1.471 57.420 56.048 -0.166 0.000 1.319 71 H CB -0.029 29.645 29.762 -0.145 0.000 1.379 71 H HN -0.019 nan 8.280 nan 0.000 0.501 72 L N 0.255 121.263 121.223 -0.358 0.000 2.093 72 L HA 0.012 4.356 4.340 0.006 0.000 0.208 72 L C 2.755 179.475 176.870 -0.249 0.000 1.085 72 L CA 1.787 56.406 54.840 -0.368 0.000 0.755 72 L CB -1.520 40.288 42.059 -0.419 0.000 0.904 72 L HN 0.585 nan 8.230 nan 0.000 0.435 73 G N -1.320 107.327 108.800 -0.256 0.000 2.422 73 G HA2 -0.277 3.687 3.960 0.006 0.000 0.218 73 G HA3 -0.277 3.687 3.960 0.006 0.000 0.218 73 G C 1.972 176.944 174.900 0.121 0.000 1.146 73 G CA 0.634 45.704 45.100 -0.049 0.000 0.769 73 G HN 0.263 nan 8.290 nan 0.000 0.547 74 R N -0.027 120.531 120.500 0.096 0.000 2.062 74 R HA -0.041 4.302 4.340 0.006 0.000 0.229 74 R C 2.994 179.272 176.300 -0.037 0.000 1.128 74 R CA 1.790 57.941 56.100 0.086 0.000 0.960 74 R CB -0.357 29.956 30.300 0.021 0.000 0.855 74 R HN 0.468 nan 8.270 nan 0.000 0.432 75 T N -1.803 112.655 114.554 -0.161 0.000 3.085 75 T HA -0.007 4.347 4.350 0.006 0.000 0.263 75 T C 1.207 175.873 174.700 -0.056 0.000 1.127 75 T CA 0.594 62.614 62.100 -0.132 0.000 1.103 75 T CB 0.185 68.919 68.868 -0.223 0.000 0.921 75 T HN 0.024 nan 8.240 nan 0.000 0.510 76 L N 0.757 121.951 121.223 -0.048 0.000 2.766 76 L HA 0.535 4.879 4.340 0.006 0.000 0.242 76 L C 1.617 178.492 176.870 0.010 0.000 1.136 76 L CA 0.236 55.067 54.840 -0.015 0.000 0.933 76 L CB -0.216 41.821 42.059 -0.037 0.000 1.241 76 L HN 0.540 nan 8.230 nan 0.000 0.522 77 G N 0.840 109.657 108.800 0.029 0.000 2.272 77 G HA2 -0.263 3.701 3.960 0.006 0.000 0.280 77 G HA3 -0.263 3.701 3.960 0.006 0.000 0.280 77 G C 0.348 175.284 174.900 0.060 0.000 1.067 77 G CA 0.445 45.574 45.100 0.048 0.000 0.902 77 G HN 0.327 nan 8.290 nan 0.000 0.500 78 L N -1.054 120.232 121.223 0.105 0.000 3.141 78 L HA 0.421 4.764 4.340 0.006 0.000 0.263 78 L C 0.394 177.377 176.870 0.188 0.000 1.312 78 L CA -0.614 54.284 54.840 0.095 0.000 1.012 78 L CB 0.288 42.416 42.059 0.115 0.000 1.408 78 L HN 0.179 nan 8.230 nan 0.000 0.559 79 Y N 1.167 121.523 120.300 0.092 0.000 2.696 79 Y HA 0.529 5.083 4.550 0.007 0.000 0.255 79 Y C 0.886 176.815 175.900 0.049 0.000 1.103 79 Y CA -0.555 57.630 58.100 0.140 0.000 1.126 79 Y CB 0.775 39.334 38.460 0.164 0.000 1.197 79 Y HN 0.321 nan 8.280 nan 0.000 0.574 80 G N 1.437 110.340 108.800 0.173 0.000 2.758 80 G HA2 -0.259 3.704 3.960 0.006 0.000 0.686 80 G HA3 -0.259 3.704 3.960 0.006 0.000 0.686 80 G C 0.507 175.449 174.900 0.070 0.000 1.389 80 G CA -0.174 44.987 45.100 0.101 0.000 0.845 80 G HN 0.445 nan 8.290 nan 0.000 0.572 81 K N -0.419 120.005 120.400 0.039 0.000 2.367 81 K HA 0.358 4.682 4.320 0.006 0.000 0.194 81 K C 0.389 176.999 176.600 0.017 0.000 1.027 81 K CA 1.180 57.481 56.287 0.024 0.000 1.075 81 K CB 0.339 32.849 32.500 0.017 0.000 0.845 81 K HN 0.858 nan 8.250 nan 0.000 0.529 82 D N -1.089 119.322 120.400 0.019 0.000 2.692 82 D HA 0.001 4.644 4.640 0.006 0.000 0.303 82 D C 0.315 176.619 176.300 0.006 0.000 1.278 82 D CA -0.803 53.202 54.000 0.007 0.000 0.852 82 D CB 0.672 41.477 40.800 0.007 0.000 1.375 82 D HN -0.137 nan 8.370 nan 0.000 0.453 83 Q N -0.817 118.981 119.800 -0.005 0.000 2.135 83 Q HA -0.243 4.100 4.340 0.006 0.000 0.204 83 Q C 1.805 177.813 176.000 0.013 0.000 0.981 83 Q CA 1.952 57.751 55.803 -0.007 0.000 0.856 83 Q CB -0.026 28.705 28.738 -0.012 0.000 0.902 83 Q HN 0.612 nan 8.270 nan 0.000 0.425 84 Q N 0.699 120.508 119.800 0.015 0.000 2.084 84 Q HA -0.206 4.138 4.340 0.006 0.000 0.202 84 Q C 1.603 177.622 176.000 0.032 0.000 0.978 84 Q CA 1.419 57.234 55.803 0.019 0.000 0.844 84 Q CB 0.157 28.903 28.738 0.013 0.000 0.898 84 Q HN 0.384 nan 8.270 nan 0.000 0.426 85 E N -0.079 120.143 120.200 0.037 0.000 2.106 85 E HA -0.160 4.194 4.350 0.006 0.000 0.192 85 E C 1.956 178.610 176.600 0.091 0.000 0.984 85 E CA 0.703 57.132 56.400 0.048 0.000 0.806 85 E CB -0.117 29.609 29.700 0.043 0.000 0.750 85 E HN 0.484 nan 8.360 nan 0.000 0.458 86 A N 1.772 124.664 122.820 0.120 0.000 1.908 86 A HA -0.171 4.153 4.320 0.006 0.000 0.218 86 A C 2.427 180.149 177.584 0.231 0.000 1.181 86 A CA 1.820 54.000 52.037 0.237 0.000 0.627 86 A CB -0.639 18.391 19.000 0.050 0.000 0.818 86 A HN 0.296 nan 8.150 nan 0.000 0.445 87 A N -0.249 122.642 122.820 0.119 0.000 1.902 87 A HA -0.032 4.292 4.320 0.006 0.000 0.217 87 A C 2.151 179.781 177.584 0.077 0.000 1.181 87 A CA 1.495 53.591 52.037 0.098 0.000 0.623 87 A CB -0.600 18.432 19.000 0.054 0.000 0.818 87 A HN 0.491 nan 8.150 nan 0.000 0.443 88 L N -0.605 120.648 121.223 0.050 0.000 2.093 88 L HA -0.134 4.209 4.340 0.006 0.000 0.208 88 L C 2.464 179.329 176.870 -0.009 0.000 1.085 88 L CA 0.844 55.693 54.840 0.016 0.000 0.755 88 L CB -0.673 41.389 42.059 0.004 0.000 0.904 88 L HN 0.226 nan 8.230 nan 0.000 0.435 89 V N -0.154 119.753 119.914 -0.012 0.000 2.343 89 V HA -0.282 3.841 4.120 0.006 0.000 0.247 89 V C 2.149 178.150 176.094 -0.155 0.000 1.051 89 V CA 1.875 64.079 62.300 -0.159 0.000 1.036 89 V CB -0.465 31.227 31.823 -0.219 0.000 0.654 89 V HN 0.416 nan 8.190 nan 0.000 0.451 90 D N -0.665 119.765 120.400 0.049 0.000 2.144 90 D HA -0.196 4.448 4.640 0.006 0.000 0.199 90 D C 2.042 178.379 176.300 0.063 0.000 0.984 90 D CA 1.456 55.531 54.000 0.125 0.000 0.834 90 D CB -0.210 40.715 40.800 0.208 0.000 0.955 90 D HN 0.394 nan 8.370 nan 0.000 0.465 91 M N 0.136 119.759 119.600 0.038 0.000 2.159 91 M HA -0.145 4.339 4.480 0.006 0.000 0.263 91 M C 1.830 178.147 176.300 0.028 0.000 1.063 91 M CA 0.991 56.305 55.300 0.024 0.000 1.110 91 M CB 0.197 32.800 32.600 0.005 0.000 1.374 91 M HN -0.159 nan 8.290 nan 0.000 0.411 92 V N 0.786 120.707 119.914 0.013 0.000 2.307 92 V HA -0.266 3.857 4.120 0.006 0.000 0.245 92 V C 1.986 178.132 176.094 0.086 0.000 1.045 92 V CA 2.221 64.565 62.300 0.072 0.000 1.024 92 V CB -1.028 30.786 31.823 -0.014 0.000 0.651 92 V HN 0.560 nan 8.190 nan 0.000 0.449 93 N N 0.220 118.911 118.700 -0.015 0.000 2.166 93 N HA -0.171 4.573 4.740 0.006 0.000 0.186 93 N C 1.462 177.024 175.510 0.087 0.000 1.019 93 N CA 1.456 54.520 53.050 0.023 0.000 0.856 93 N CB -0.164 38.367 38.487 0.073 0.000 0.993 93 N HN 0.428 nan 8.380 nan 0.000 0.426 94 D N -0.981 119.473 120.400 0.089 0.000 2.144 94 D HA -0.038 4.605 4.640 0.006 0.000 0.200 94 D C 1.841 178.201 176.300 0.100 0.000 0.978 94 D CA 1.164 55.215 54.000 0.086 0.000 0.833 94 D CB -0.754 40.087 40.800 0.068 0.000 0.961 94 D HN 0.419 nan 8.370 nan 0.000 0.470 95 G N 0.595 109.471 108.800 0.127 0.000 2.408 95 G HA2 -0.182 3.781 3.960 0.006 0.000 0.217 95 G HA3 -0.182 3.781 3.960 0.006 0.000 0.217 95 G C 1.849 176.946 174.900 0.328 0.000 1.150 95 G CA 0.533 45.740 45.100 0.178 0.000 0.776 95 G HN 0.223 nan 8.290 nan 0.000 0.542 96 V N 0.825 120.899 119.914 0.267 0.000 2.343 96 V HA -0.149 3.975 4.120 0.006 0.000 0.247 96 V C 2.693 178.844 176.094 0.096 0.000 1.051 96 V CA 2.293 64.647 62.300 0.090 0.000 1.036 96 V CB -0.202 31.587 31.823 -0.057 0.000 0.654 96 V HN 0.480 nan 8.190 nan 0.000 0.451 97 E N 0.736 120.995 120.200 0.099 0.000 2.085 97 E HA -0.239 4.115 4.350 0.006 0.000 0.194 97 E C 1.762 178.429 176.600 0.113 0.000 0.994 97 E CA 1.851 58.308 56.400 0.095 0.000 0.801 97 E CB -0.424 29.324 29.700 0.081 0.000 0.743 97 E HN 0.587 nan 8.360 nan 0.000 0.453 98 D N -0.325 120.143 120.400 0.114 0.000 2.104 98 D HA -0.157 4.486 4.640 0.006 0.000 0.194 98 D C 1.844 178.231 176.300 0.145 0.000 0.994 98 D CA 1.117 55.183 54.000 0.110 0.000 0.830 98 D CB -0.375 40.476 40.800 0.086 0.000 0.959 98 D HN 0.234 nan 8.370 nan 0.000 0.452 99 L N 0.710 122.032 121.223 0.165 0.000 2.156 99 L HA -0.015 4.329 4.340 0.006 0.000 0.208 99 L C 2.139 179.179 176.870 0.283 0.000 1.095 99 L CA 1.461 56.421 54.840 0.201 0.000 0.770 99 L CB -0.391 41.764 42.059 0.161 0.000 0.914 99 L HN -0.126 nan 8.230 nan 0.000 0.439 100 R N -1.443 119.192 120.500 0.225 0.000 2.092 100 R HA -0.160 4.184 4.340 0.006 0.000 0.231 100 R C 2.283 178.765 176.300 0.303 0.000 1.119 100 R CA 1.746 58.004 56.100 0.263 0.000 0.970 100 R CB -0.571 29.826 30.300 0.163 0.000 0.864 100 R HN 0.501 nan 8.270 nan 0.000 0.440 101 C N 0.841 120.276 119.300 0.226 0.000 2.440 101 C HA -0.011 4.453 4.460 0.006 0.000 0.278 101 C C 2.344 177.472 174.990 0.231 0.000 1.295 101 C CA 0.765 59.901 59.018 0.197 0.000 1.738 101 C CB -0.549 27.274 27.740 0.138 0.000 1.987 101 C HN 0.511 nan 8.230 nan 0.000 0.492 102 K N -0.319 120.248 120.400 0.279 0.000 2.057 102 K HA -0.171 4.152 4.320 0.006 0.000 0.206 102 K C 1.954 178.792 176.600 0.397 0.000 1.050 102 K CA 1.569 58.060 56.287 0.340 0.000 0.935 102 K CB -0.434 32.294 32.500 0.380 0.000 0.715 102 K HN 0.637 nan 8.250 nan 0.000 0.439 103 Y N 1.930 122.420 120.300 0.315 0.000 2.128 103 Y HA -0.210 4.343 4.550 0.004 0.000 0.284 103 Y C 1.888 177.806 175.900 0.030 0.000 1.154 103 Y CA 1.361 59.517 58.100 0.094 0.000 1.149 103 Y CB -0.215 38.359 38.460 0.190 0.000 0.976 103 Y HN -0.067 nan 8.280 nan 0.000 0.505 104 I N -0.764 119.945 120.570 0.231 0.000 2.226 104 I HA -0.336 3.838 4.170 0.006 0.000 0.245 104 I C 2.786 178.996 176.117 0.155 0.000 1.100 104 I CA 1.707 63.136 61.300 0.215 0.000 1.374 104 I CB -0.580 37.595 38.000 0.291 0.000 1.057 104 I HN 0.276 nan 8.210 nan 0.000 0.413 105 S N 0.829 116.599 115.700 0.117 0.000 2.368 105 S HA -0.178 4.295 4.470 0.006 0.000 0.224 105 S C 1.991 176.604 174.600 0.020 0.000 1.029 105 S CA 1.301 59.557 58.200 0.093 0.000 0.988 105 S CB -0.314 62.949 63.200 0.104 0.000 0.838 105 S HN 0.339 nan 8.310 nan 0.000 0.462 106 L N 2.033 123.208 121.223 -0.079 0.000 1.970 106 L HA -0.063 4.281 4.340 0.006 0.000 0.212 106 L C 2.086 178.852 176.870 -0.174 0.000 1.071 106 L CA 1.868 56.590 54.840 -0.197 0.000 0.751 106 L CB -0.795 40.947 42.059 -0.528 0.000 0.889 106 L HN 0.288 nan 8.230 nan 0.000 0.432 107 I N -0.794 119.579 120.570 -0.328 0.000 2.118 107 I HA -0.342 3.832 4.170 0.006 0.000 0.241 107 I C 2.524 178.418 176.117 -0.371 0.000 1.070 107 I CA 1.951 63.012 61.300 -0.400 0.000 1.327 107 I CB -1.403 36.139 38.000 -0.762 0.000 1.034 107 I HN 0.341 nan 8.210 nan 0.000 0.405 108 Y N 0.368 120.602 120.300 -0.110 0.000 2.490 108 Y HA -0.060 4.494 4.550 0.006 0.000 0.285 108 Y C 2.423 178.298 175.900 -0.040 0.000 1.117 108 Y CA 1.247 59.303 58.100 -0.073 0.000 1.262 108 Y CB -0.186 38.239 38.460 -0.058 0.000 1.043 108 Y HN 0.312 nan 8.280 nan 0.000 0.553 109 T N -4.564 110.052 114.554 0.102 0.000 3.004 109 T HA 0.179 4.533 4.350 0.006 0.000 0.266 109 T C 0.601 175.327 174.700 0.043 0.000 0.986 109 T CA -0.041 62.101 62.100 0.070 0.000 0.902 109 T CB -0.176 68.733 68.868 0.069 0.000 1.118 109 T HN 0.266 nan 8.240 nan 0.000 0.522 110 N N -0.610 118.108 118.700 0.030 0.000 2.423 110 N HA 0.154 4.897 4.740 0.006 0.000 0.262 110 N C -0.115 175.397 175.510 0.003 0.000 1.467 110 N CA -0.159 52.902 53.050 0.019 0.000 0.847 110 N CB 0.449 38.944 38.487 0.013 0.000 1.394 110 N HN 0.163 nan 8.380 nan 0.000 0.495 111 Y N 1.759 121.995 120.300 -0.108 0.000 2.053 111 Y HA -0.312 4.251 4.550 0.021 0.000 0.277 111 Y C 2.455 178.305 175.900 -0.084 0.000 1.159 111 Y CA 2.619 60.638 58.100 -0.135 0.000 1.125 111 Y CB 0.020 38.381 38.460 -0.166 0.000 0.969 111 Y HN 0.326 nan 8.280 nan 0.000 0.492 112 E N 0.335 120.597 120.200 0.103 0.000 2.023 112 E HA -0.234 4.120 4.350 0.006 0.000 0.196 112 E C 2.112 178.689 176.600 -0.038 0.000 1.003 112 E CA 2.087 58.511 56.400 0.039 0.000 0.809 112 E CB -0.815 28.922 29.700 0.063 0.000 0.755 112 E HN 0.439 nan 8.360 nan 0.000 0.449 113 A N -0.580 122.227 122.820 -0.021 0.000 2.067 113 A HA 0.176 4.499 4.320 0.006 0.000 0.217 113 A C 2.221 179.783 177.584 -0.036 0.000 1.156 113 A CA 1.260 53.284 52.037 -0.022 0.000 0.683 113 A CB -0.548 18.450 19.000 -0.003 0.000 0.808 113 A HN 0.394 nan 8.150 nan 0.000 0.455 114 G N -0.917 107.845 108.800 -0.063 0.000 2.921 114 G HA2 0.019 3.983 3.960 0.006 0.000 0.213 114 G HA3 0.019 3.983 3.960 0.006 0.000 0.213 114 G C 1.368 176.230 174.900 -0.064 0.000 1.143 114 G CA 0.613 45.688 45.100 -0.043 0.000 0.764 114 G HN 0.491 nan 8.290 nan 0.000 0.542 115 K N 0.777 121.054 120.400 -0.206 0.000 2.103 115 K HA -0.122 4.201 4.320 0.006 0.000 0.207 115 K C 1.710 178.278 176.600 -0.054 0.000 1.048 115 K CA 1.549 57.692 56.287 -0.240 0.000 0.930 115 K CB -0.031 32.152 32.500 -0.527 0.000 0.716 115 K HN 0.109 nan 8.250 nan 0.000 0.444 116 D N 1.121 121.494 120.400 -0.044 0.000 2.078 116 D HA -0.162 4.482 4.640 0.006 0.000 0.193 116 D C 1.577 177.899 176.300 0.036 0.000 0.990 116 D CA 1.241 55.241 54.000 0.000 0.000 0.827 116 D CB -0.323 40.473 40.800 -0.006 0.000 0.975 116 D HN 0.259 nan 8.370 nan 0.000 0.451 117 D N -0.301 120.123 120.400 0.039 0.000 2.144 117 D HA -0.165 4.479 4.640 0.006 0.000 0.199 117 D C 1.939 178.283 176.300 0.074 0.000 0.984 117 D CA 0.568 54.596 54.000 0.047 0.000 0.834 117 D CB -0.424 40.401 40.800 0.042 0.000 0.955 117 D HN 0.303 nan 8.370 nan 0.000 0.465 118 Y N 1.444 121.739 120.300 -0.008 0.000 2.114 118 Y HA -0.229 4.322 4.550 0.002 0.000 0.284 118 Y C 2.313 178.244 175.900 0.051 0.000 1.143 118 Y CA 1.233 59.346 58.100 0.023 0.000 1.135 118 Y CB -0.312 38.149 38.460 0.003 0.000 0.980 118 Y HN -0.217 nan 8.280 nan 0.000 0.499 119 V N 0.757 120.813 119.914 0.237 0.000 2.407 119 V HA -0.317 3.807 4.120 0.006 0.000 0.248 119 V C 2.096 178.231 176.094 0.067 0.000 1.055 119 V CA 2.309 64.711 62.300 0.170 0.000 1.049 119 V CB -0.550 31.359 31.823 0.144 0.000 0.662 119 V HN 0.380 nan 8.190 nan 0.000 0.455 120 K N 0.470 120.894 120.400 0.041 0.000 2.148 120 K HA -0.052 4.272 4.320 0.006 0.000 0.204 120 K C 2.065 178.662 176.600 -0.005 0.000 1.050 120 K CA 1.420 57.719 56.287 0.019 0.000 0.942 120 K CB -0.293 32.216 32.500 0.015 0.000 0.724 120 K HN 0.482 nan 8.250 nan 0.000 0.446 121 A N 0.908 123.699 122.820 -0.048 0.000 2.178 121 A HA 0.010 4.333 4.320 0.006 0.000 0.211 121 A C 1.902 179.418 177.584 -0.113 0.000 1.157 121 A CA 0.196 52.182 52.037 -0.084 0.000 0.780 121 A CB -0.195 18.731 19.000 -0.123 0.000 0.828 121 A HN 0.169 nan 8.150 nan 0.000 0.476 122 L N 0.875 122.028 121.223 -0.117 0.000 2.013 122 L HA -0.075 4.269 4.340 0.006 0.000 0.212 122 L C -0.813 176.070 176.870 0.022 0.000 1.073 122 L CA 2.494 57.285 54.840 -0.082 0.000 0.753 122 L CB -1.227 40.861 42.059 0.048 0.000 0.890 122 L HN 0.155 nan 8.230 nan 0.000 0.432 123 P HA -0.121 nan 4.420 nan 0.000 0.216 123 P C 1.570 178.985 177.300 0.192 0.000 1.150 123 P CA 1.834 65.102 63.100 0.280 0.000 0.843 123 P CB -0.405 31.426 31.700 0.220 0.000 0.787 124 G N -0.641 108.198 108.800 0.066 0.000 2.443 124 G HA2 -0.213 3.751 3.960 0.006 0.000 0.219 124 G HA3 -0.213 3.751 3.960 0.006 0.000 0.219 124 G C 1.501 176.365 174.900 -0.060 0.000 1.131 124 G CA 0.468 45.574 45.100 0.009 0.000 0.775 124 G HN 0.235 nan 8.290 nan 0.000 0.547 125 Q N -0.295 119.457 119.800 -0.080 0.000 2.354 125 Q HA 0.225 4.569 4.340 0.006 0.000 0.203 125 Q C 2.561 178.494 176.000 -0.112 0.000 0.933 125 Q CA 0.327 56.067 55.803 -0.105 0.000 0.901 125 Q CB 0.081 28.756 28.738 -0.105 0.000 1.007 125 Q HN 0.493 nan 8.270 nan 0.000 0.495 126 L N 0.242 121.365 121.223 -0.167 0.000 2.249 126 L HA 0.012 4.355 4.340 0.006 0.000 0.207 126 L C 2.459 179.023 176.870 -0.510 0.000 1.090 126 L CA 0.452 55.129 54.840 -0.272 0.000 0.802 126 L CB -0.294 41.466 42.059 -0.498 0.000 0.947 126 L HN 0.110 nan 8.230 nan 0.000 0.453 127 K N 0.938 121.029 120.400 -0.516 0.000 2.089 127 K HA -0.215 4.109 4.320 0.006 0.000 0.210 127 K C -0.531 175.893 176.600 -0.294 0.000 1.048 127 K CA 1.796 57.881 56.287 -0.337 0.000 0.926 127 K CB -0.807 31.688 32.500 -0.009 0.000 0.714 127 K HN 0.170 nan 8.250 nan 0.000 0.448 128 P HA -0.147 nan 4.420 nan 0.000 0.216 128 P C 0.758 177.759 177.300 -0.499 0.000 1.150 128 P CA 1.321 64.133 63.100 -0.479 0.000 0.843 128 P CB -0.051 31.250 31.700 -0.665 0.000 0.787 129 F N -0.415 119.400 119.950 -0.225 0.000 2.259 129 F HA -0.078 4.451 4.527 0.004 0.000 0.298 129 F C 2.434 178.087 175.800 -0.246 0.000 1.088 129 F CA 1.034 58.893 58.000 -0.235 0.000 1.358 129 F CB -1.213 37.637 39.000 -0.249 0.000 1.040 129 F HN -0.046 nan 8.300 nan 0.000 0.505 130 E N 0.371 120.503 120.200 -0.112 0.000 2.072 130 E HA -0.148 4.206 4.350 0.006 0.000 0.191 130 E C 2.057 178.621 176.600 -0.060 0.000 0.985 130 E CA 2.048 58.406 56.400 -0.071 0.000 0.801 130 E CB -0.444 29.269 29.700 0.021 0.000 0.750 130 E HN 0.228 nan 8.360 nan 0.000 0.452 131 T N 1.034 115.539 114.554 -0.082 0.000 2.708 131 T HA -0.129 4.225 4.350 0.006 0.000 0.266 131 T C 1.841 176.491 174.700 -0.084 0.000 1.037 131 T CA 1.388 63.444 62.100 -0.074 0.000 1.146 131 T CB -0.329 68.484 68.868 -0.091 0.000 0.865 131 T HN 0.112 nan 8.240 nan 0.000 0.435 132 L N 0.219 121.378 121.223 -0.107 0.000 1.990 132 L HA -0.126 4.218 4.340 0.006 0.000 0.213 132 L C 2.508 179.324 176.870 -0.090 0.000 1.072 132 L CA 0.997 55.783 54.840 -0.091 0.000 0.755 132 L CB -0.621 41.390 42.059 -0.079 0.000 0.889 132 L HN 0.205 nan 8.230 nan 0.000 0.432 133 L N 0.066 121.215 121.223 -0.123 0.000 2.042 133 L HA -0.241 4.103 4.340 0.006 0.000 0.210 133 L C 2.900 179.714 176.870 -0.094 0.000 1.076 133 L CA 2.258 57.005 54.840 -0.156 0.000 0.749 133 L CB -0.751 41.161 42.059 -0.245 0.000 0.893 133 L HN 0.451 nan 8.230 nan 0.000 0.432 134 S N -1.653 114.007 115.700 -0.067 0.000 2.419 134 S HA -0.230 4.244 4.470 0.006 0.000 0.233 134 S C 1.709 176.287 174.600 -0.037 0.000 1.016 134 S CA 1.093 59.268 58.200 -0.042 0.000 0.974 134 S CB -0.537 62.648 63.200 -0.025 0.000 0.786 134 S HN 0.680 nan 8.310 nan 0.000 0.492 135 Q N 0.806 120.581 119.800 -0.042 0.000 2.444 135 Q HA 0.244 4.588 4.340 0.006 0.000 0.206 135 Q C -0.105 175.879 176.000 -0.027 0.000 0.948 135 Q CA 0.089 55.872 55.803 -0.033 0.000 0.946 135 Q CB -0.093 28.623 28.738 -0.035 0.000 1.027 135 Q HN 0.548 nan 8.270 nan 0.000 0.513 136 N N 0.841 119.522 118.700 -0.032 0.000 2.569 136 N HA 0.017 4.761 4.740 0.006 0.000 0.254 136 N C -0.972 174.527 175.510 -0.019 0.000 1.004 136 N CA -0.103 52.935 53.050 -0.019 0.000 0.904 136 N CB 0.453 38.932 38.487 -0.013 0.000 1.165 136 N HN -0.078 nan 8.380 nan 0.000 0.513 137 Q N 2.222 122.015 119.800 -0.012 0.000 2.481 137 Q HA -0.177 4.167 4.340 0.006 0.000 0.272 137 Q C 0.736 176.722 176.000 -0.022 0.000 1.157 137 Q CA 1.172 56.967 55.803 -0.014 0.000 0.935 137 Q CB -2.205 26.525 28.738 -0.012 0.000 1.338 137 Q HN 1.119 nan 8.270 nan 0.000 0.494 138 G N -1.110 107.677 108.800 -0.023 0.000 2.187 138 G HA2 -0.118 3.846 3.960 0.006 0.000 0.261 138 G HA3 -0.118 3.846 3.960 0.006 0.000 0.261 138 G C 0.884 175.765 174.900 -0.031 0.000 1.000 138 G CA 1.114 46.200 45.100 -0.023 0.000 0.718 138 G HN 1.760 nan 8.290 nan 0.000 0.519 139 G N -1.069 107.705 108.800 -0.044 0.000 2.160 139 G HA2 -0.297 3.667 3.960 0.006 0.000 0.251 139 G HA3 -0.297 3.667 3.960 0.006 0.000 0.251 139 G C 1.039 175.907 174.900 -0.053 0.000 1.008 139 G CA 1.293 46.356 45.100 -0.062 0.000 0.724 139 G HN 0.772 nan 8.290 nan 0.000 0.514 140 K N -0.775 119.592 120.400 -0.054 0.000 2.400 140 K HA 0.129 4.453 4.320 0.006 0.000 0.194 140 K C 1.786 178.311 176.600 -0.124 0.000 1.033 140 K CA 1.210 57.458 56.287 -0.065 0.000 1.021 140 K CB 0.409 32.877 32.500 -0.052 0.000 0.808 140 K HN 0.507 nan 8.250 nan 0.000 0.505 141 T N -1.007 113.452 114.554 -0.158 0.000 2.206 141 T HA 0.329 4.683 4.350 0.006 0.000 0.168 141 T C -0.751 173.677 174.700 -0.453 0.000 0.753 141 T CA -0.355 61.521 62.100 -0.374 0.000 1.041 141 T CB -0.146 68.557 68.868 -0.275 0.000 2.919 141 T HN -0.148 nan 8.240 nan 0.000 0.392 142 F N 0.546 120.531 119.950 0.058 0.000 2.457 142 F HA 0.573 5.103 4.527 0.006 0.000 0.330 142 F C 1.367 177.169 175.800 0.003 0.000 1.069 142 F CA -0.965 57.087 58.000 0.087 0.000 1.009 142 F CB 0.641 39.656 39.000 0.026 0.000 1.276 142 F HN 0.304 nan 8.300 nan 0.000 0.492 143 I N 0.291 120.972 120.570 0.184 0.000 2.546 143 I HA -0.000 4.174 4.170 0.006 0.000 0.255 143 I C -0.411 175.708 176.117 0.004 0.000 1.163 143 I CA 1.016 62.298 61.300 -0.031 0.000 1.457 143 I CB 0.236 38.174 38.000 -0.104 0.000 1.092 143 I HN 0.129 nan 8.210 nan 0.000 0.434 144 V N 1.181 121.124 119.914 0.047 0.000 2.569 144 V HA 0.664 4.788 4.120 0.006 0.000 0.301 144 V C 0.363 176.488 176.094 0.051 0.000 1.044 144 V CA -0.160 62.152 62.300 0.020 0.000 0.874 144 V CB 0.630 32.439 31.823 -0.024 0.000 1.002 144 V HN 0.582 nan 8.190 nan 0.000 0.424 145 G N 4.617 113.450 108.800 0.054 0.000 2.562 145 G HA2 -0.193 3.771 3.960 0.006 0.000 0.250 145 G HA3 -0.193 3.771 3.960 0.006 0.000 0.250 145 G C 0.018 174.996 174.900 0.129 0.000 1.269 145 G CA 0.442 45.580 45.100 0.064 0.000 0.919 145 G HN 0.652 nan 8.290 nan 0.000 0.574 146 D N 1.229 121.702 120.400 0.122 0.000 2.431 146 D HA 0.180 4.824 4.640 0.006 0.000 0.213 146 D C 1.082 177.513 176.300 0.219 0.000 1.130 146 D CA 0.977 55.100 54.000 0.205 0.000 0.834 146 D CB 0.567 41.439 40.800 0.121 0.000 0.985 146 D HN 0.767 nan 8.370 nan 0.000 0.504 147 Q N -0.229 119.547 119.800 -0.041 0.000 2.456 147 Q HA 0.478 4.821 4.340 0.006 0.000 0.283 147 Q C -0.615 174.809 176.000 -0.960 0.000 1.084 147 Q CA -0.853 54.681 55.803 -0.448 0.000 0.801 147 Q CB 2.213 30.823 28.738 -0.214 0.000 1.434 147 Q HN -0.050 nan 8.270 nan 0.000 0.419 148 I N 2.219 121.950 120.570 -1.398 0.000 2.692 148 I HA 0.145 4.319 4.170 0.006 0.000 0.284 148 I C -0.427 175.421 176.117 -0.449 0.000 1.159 148 I CA 0.289 60.948 61.300 -1.068 0.000 1.423 148 I CB 0.778 38.298 38.000 -0.800 0.000 1.380 148 I HN 0.909 nan 8.210 nan 0.000 0.580 149 S N 5.439 120.932 115.700 -0.345 0.000 2.638 149 S HA 0.343 4.817 4.470 0.006 0.000 0.302 149 S C 0.635 175.101 174.600 -0.223 0.000 1.096 149 S CA -0.713 57.340 58.200 -0.244 0.000 0.953 149 S CB 1.301 64.313 63.200 -0.313 0.000 1.107 149 S HN 0.669 nan 8.310 nan 0.000 0.503 150 F N 0.699 120.578 119.950 -0.118 0.000 2.161 150 F HA 0.076 4.607 4.527 0.006 0.000 0.300 150 F C 2.274 178.048 175.800 -0.043 0.000 1.089 150 F CA 1.088 59.073 58.000 -0.025 0.000 1.282 150 F CB -1.278 37.615 39.000 -0.179 0.000 1.010 150 F HN 0.653 nan 8.300 nan 0.000 0.485 151 A N 0.761 122.978 122.820 -1.005 0.000 1.986 151 A HA -0.225 4.099 4.320 0.006 0.000 0.220 151 A C 2.153 179.580 177.584 -0.262 0.000 1.171 151 A CA 1.915 53.594 52.037 -0.596 0.000 0.640 151 A CB -0.989 17.591 19.000 -0.700 0.000 0.811 151 A HN 0.654 nan 8.150 nan 0.000 0.451 152 E N -1.370 118.662 120.200 -0.281 0.000 2.153 152 E HA -0.214 4.140 4.350 0.006 0.000 0.194 152 E C 1.709 178.157 176.600 -0.255 0.000 0.988 152 E CA 1.460 57.727 56.400 -0.222 0.000 0.811 152 E CB -0.333 29.223 29.700 -0.239 0.000 0.746 152 E HN 0.852 nan 8.360 nan 0.000 0.466 153 Y N 0.892 121.140 120.300 -0.086 0.000 2.242 153 Y HA -0.155 4.398 4.550 0.006 0.000 0.291 153 Y C 2.308 178.169 175.900 -0.066 0.000 1.137 153 Y CA 1.037 59.091 58.100 -0.077 0.000 1.181 153 Y CB -0.370 38.038 38.460 -0.085 0.000 0.989 153 Y HN 0.051 nan 8.280 nan 0.000 0.527 154 N N 0.529 119.274 118.700 0.075 0.000 2.106 154 N HA -0.145 4.598 4.740 0.006 0.000 0.188 154 N C 1.813 177.287 175.510 -0.061 0.000 1.029 154 N CA 0.952 54.012 53.050 0.016 0.000 0.848 154 N CB -0.457 38.043 38.487 0.021 0.000 1.007 154 N HN 0.301 nan 8.380 nan 0.000 0.423 155 L N 0.397 121.547 121.223 -0.122 0.000 2.046 155 L HA -0.002 4.341 4.340 0.006 0.000 0.208 155 L C 2.092 178.879 176.870 -0.140 0.000 1.077 155 L CA 1.329 56.036 54.840 -0.223 0.000 0.747 155 L CB -1.071 40.848 42.059 -0.234 0.000 0.896 155 L HN 0.266 nan 8.230 nan 0.000 0.432 156 L N -0.183 120.991 121.223 -0.081 0.000 2.046 156 L HA -0.210 4.133 4.340 0.006 0.000 0.208 156 L C 2.153 179.011 176.870 -0.019 0.000 1.077 156 L CA 2.308 57.107 54.840 -0.069 0.000 0.747 156 L CB -0.965 41.027 42.059 -0.111 0.000 0.896 156 L HN 0.523 nan 8.230 nan 0.000 0.432 157 D N -1.045 119.362 120.400 0.013 0.000 2.117 157 D HA -0.251 4.393 4.640 0.006 0.000 0.197 157 D C 2.174 178.479 176.300 0.008 0.000 0.987 157 D CA 1.461 55.491 54.000 0.051 0.000 0.829 157 D CB -0.164 40.683 40.800 0.078 0.000 0.961 157 D HN 0.310 nan 8.370 nan 0.000 0.460 158 L N 0.130 121.331 121.223 -0.036 0.000 2.012 158 L HA -0.121 4.223 4.340 0.006 0.000 0.210 158 L C 2.155 179.052 176.870 0.045 0.000 1.073 158 L CA 1.564 56.383 54.840 -0.035 0.000 0.748 158 L CB -0.433 41.542 42.059 -0.139 0.000 0.891 158 L HN 0.210 nan 8.230 nan 0.000 0.431 159 L N -1.501 119.704 121.223 -0.031 0.000 2.056 159 L HA -0.214 4.130 4.340 0.006 0.000 0.207 159 L C 2.492 179.410 176.870 0.079 0.000 1.078 159 L CA 1.120 55.968 54.840 0.012 0.000 0.749 159 L CB -0.596 41.455 42.059 -0.012 0.000 0.901 159 L HN 0.294 nan 8.230 nan 0.000 0.433 160 L N 0.237 121.493 121.223 0.056 0.000 2.046 160 L HA -0.206 4.137 4.340 0.006 0.000 0.208 160 L C 2.543 179.456 176.870 0.072 0.000 1.077 160 L CA 1.398 56.282 54.840 0.072 0.000 0.747 160 L CB -0.476 41.634 42.059 0.085 0.000 0.896 160 L HN 0.361 nan 8.230 nan 0.000 0.432 161 I N -3.924 116.662 120.570 0.027 0.000 2.761 161 I HA -0.177 3.997 4.170 0.006 0.000 0.261 161 I C 2.106 178.178 176.117 -0.076 0.000 1.198 161 I CA 1.219 62.486 61.300 -0.055 0.000 1.482 161 I CB -0.583 37.276 38.000 -0.234 0.000 1.100 161 I HN 0.158 nan 8.210 nan 0.000 0.445 162 H N 1.231 120.290 119.070 -0.019 0.000 2.470 162 H HA 0.063 4.620 4.556 0.002 0.000 0.289 162 H C 2.019 177.416 175.328 0.114 0.000 1.033 162 H CA 1.042 57.142 56.048 0.088 0.000 1.331 162 H CB 0.117 29.934 29.762 0.092 0.000 1.414 162 H HN 0.321 nan 8.280 nan 0.000 0.545 163 E N 0.097 120.400 120.200 0.172 0.000 2.208 163 E HA -0.076 4.278 4.350 0.006 0.000 0.193 163 E C 2.113 178.778 176.600 0.108 0.000 0.988 163 E CA 0.418 56.900 56.400 0.135 0.000 0.828 163 E CB 0.166 29.931 29.700 0.108 0.000 0.763 163 E HN 0.297 nan 8.360 nan 0.000 0.478 164 V N 1.095 121.066 119.914 0.094 0.000 2.407 164 V HA -0.190 3.934 4.120 0.006 0.000 0.245 164 V C 2.348 178.499 176.094 0.095 0.000 1.041 164 V CA 0.959 63.308 62.300 0.080 0.000 1.040 164 V CB -0.312 31.550 31.823 0.066 0.000 0.671 164 V HN 0.171 nan 8.190 nan 0.000 0.455 165 L N 0.554 121.844 121.223 0.112 0.000 2.056 165 L HA 0.187 4.531 4.340 0.006 0.000 0.207 165 L C 1.212 178.160 176.870 0.131 0.000 1.078 165 L CA 2.038 56.956 54.840 0.130 0.000 0.749 165 L CB -0.333 41.802 42.059 0.128 0.000 0.901 165 L HN 0.237 nan 8.230 nan 0.000 0.433 166 A N -0.484 122.426 122.820 0.150 0.000 2.943 166 A HA 0.594 4.918 4.320 0.006 0.000 0.327 166 A C -2.541 175.118 177.584 0.125 0.000 1.141 166 A CA -1.170 50.952 52.037 0.142 0.000 0.773 166 A CB -0.217 18.893 19.000 0.185 0.000 1.143 166 A HN 0.071 nan 8.150 nan 0.000 0.463 167 P HA 0.165 nan 4.420 nan 0.000 0.263 167 P C 1.283 178.632 177.300 0.081 0.000 1.168 167 P CA 2.435 65.584 63.100 0.082 0.000 0.759 167 P CB 0.618 32.357 31.700 0.064 0.000 0.782 168 G N 2.309 111.157 108.800 0.080 0.000 2.189 168 G HA2 -0.399 3.565 3.960 0.006 0.000 0.267 168 G HA3 -0.399 3.565 3.960 0.006 0.000 0.267 168 G C 1.198 176.153 174.900 0.092 0.000 0.975 168 G CA 0.340 45.484 45.100 0.073 0.000 0.644 168 G HN 0.730 nan 8.290 nan 0.000 0.537 169 C N -1.308 118.070 119.300 0.130 0.000 2.409 169 C HA 0.249 4.712 4.460 0.006 0.000 0.284 169 C C 2.339 177.468 174.990 0.232 0.000 1.354 169 C CA 1.140 60.262 59.018 0.174 0.000 1.787 169 C CB -0.995 26.873 27.740 0.213 0.000 1.900 169 C HN 0.305 nan 8.230 nan 0.000 0.520 170 L N 1.288 122.633 121.223 0.204 0.000 2.558 170 L HA 0.130 4.474 4.340 0.006 0.000 0.225 170 L C 1.860 178.824 176.870 0.156 0.000 1.128 170 L CA 1.279 56.274 54.840 0.258 0.000 0.868 170 L CB -0.949 41.222 42.059 0.187 0.000 1.006 170 L HN 0.282 nan 8.230 nan 0.000 0.454 171 D N -0.031 120.409 120.400 0.068 0.000 2.263 171 D HA -0.094 4.549 4.640 0.006 0.000 0.208 171 D C 2.009 178.247 176.300 -0.103 0.000 0.971 171 D CA 1.161 55.160 54.000 -0.001 0.000 0.867 171 D CB 0.231 41.027 40.800 -0.006 0.000 0.929 171 D HN 0.308 nan 8.370 nan 0.000 0.492 172 A N -0.440 122.235 122.820 -0.242 0.000 2.238 172 A HA 0.085 4.409 4.320 0.006 0.000 0.208 172 A C 0.086 177.117 177.584 -0.922 0.000 1.177 172 A CA 0.075 51.748 52.037 -0.608 0.000 0.804 172 A CB -0.140 18.354 19.000 -0.844 0.000 0.823 172 A HN 0.049 nan 8.150 nan 0.000 0.482 173 F N -1.131 118.828 119.950 0.015 0.000 2.676 173 F HA 0.370 4.897 4.527 0.000 0.000 0.371 173 F C -2.162 173.646 175.800 0.014 0.000 1.141 173 F CA -2.326 55.682 58.000 0.012 0.000 1.133 173 F CB 1.528 40.540 39.000 0.020 0.000 1.376 173 F HN -0.060 nan 8.300 nan 0.000 0.491 174 P HA -0.192 nan 4.420 nan 0.000 0.215 174 P C 1.853 179.202 177.300 0.082 0.000 1.157 174 P CA 1.174 64.315 63.100 0.068 0.000 0.874 174 P CB 0.436 32.154 31.700 0.030 0.000 0.790 175 L N -1.404 119.870 121.223 0.085 0.000 2.027 175 L HA -0.113 4.230 4.340 0.006 0.000 0.206 175 L C 2.462 179.377 176.870 0.075 0.000 1.074 175 L CA 1.651 56.523 54.840 0.052 0.000 0.745 175 L CB -1.813 40.253 42.059 0.011 0.000 0.898 175 L HN -0.036 nan 8.230 nan 0.000 0.433 176 L N -1.375 119.907 121.223 0.099 0.000 2.083 176 L HA -0.235 4.109 4.340 0.006 0.000 0.209 176 L C 2.502 179.481 176.870 0.182 0.000 1.083 176 L CA 1.082 55.996 54.840 0.123 0.000 0.752 176 L CB -0.480 41.636 42.059 0.095 0.000 0.899 176 L HN 0.255 nan 8.230 nan 0.000 0.433 177 S N 0.067 115.859 115.700 0.153 0.000 2.343 177 S HA -0.195 4.279 4.470 0.006 0.000 0.219 177 S C 2.181 176.839 174.600 0.096 0.000 1.033 177 S CA 1.303 59.574 58.200 0.117 0.000 1.014 177 S CB -0.419 62.837 63.200 0.094 0.000 0.915 177 S HN 0.511 nan 8.310 nan 0.000 0.435 178 A N 0.460 123.333 122.820 0.089 0.000 1.972 178 A HA -0.112 4.212 4.320 0.006 0.000 0.219 178 A C 1.954 179.588 177.584 0.084 0.000 1.169 178 A CA 1.539 53.614 52.037 0.063 0.000 0.635 178 A CB -0.877 18.150 19.000 0.044 0.000 0.810 178 A HN 0.584 nan 8.150 nan 0.000 0.446 179 Y N 0.564 120.843 120.300 -0.036 0.000 2.145 179 Y HA -0.177 4.377 4.550 0.006 0.000 0.286 179 Y C 2.333 178.201 175.900 -0.052 0.000 1.145 179 Y CA 1.925 59.989 58.100 -0.060 0.000 1.148 179 Y CB -0.513 37.915 38.460 -0.053 0.000 0.981 179 Y HN 0.055 nan 8.280 nan 0.000 0.507 180 V N 0.324 120.244 119.914 0.010 0.000 2.332 180 V HA -0.297 3.826 4.120 0.006 0.000 0.248 180 V C 2.628 178.662 176.094 -0.099 0.000 1.055 180 V CA 2.020 64.259 62.300 -0.101 0.000 1.038 180 V CB -1.602 30.226 31.823 0.008 0.000 0.651 180 V HN 0.649 nan 8.190 nan 0.000 0.450 181 G N -0.653 108.123 108.800 -0.040 0.000 2.446 181 G HA2 -0.317 3.646 3.960 0.006 0.000 0.217 181 G HA3 -0.317 3.646 3.960 0.006 0.000 0.217 181 G C 1.704 176.564 174.900 -0.066 0.000 1.168 181 G CA 1.065 46.143 45.100 -0.037 0.000 0.771 181 G HN 0.421 nan 8.290 nan 0.000 0.551 182 R N -0.121 120.327 120.500 -0.087 0.000 2.082 182 R HA -0.001 4.342 4.340 0.006 0.000 0.234 182 R C 2.690 178.906 176.300 -0.140 0.000 1.136 182 R CA 1.495 57.528 56.100 -0.112 0.000 0.935 182 R CB -0.452 29.769 30.300 -0.131 0.000 0.842 182 R HN 0.391 nan 8.270 nan 0.000 0.430 183 L N 0.075 121.155 121.223 -0.238 0.000 2.046 183 L HA -0.144 4.200 4.340 0.006 0.000 0.208 183 L C 2.416 179.217 176.870 -0.115 0.000 1.077 183 L CA 1.287 55.998 54.840 -0.216 0.000 0.747 183 L CB -0.340 41.480 42.059 -0.399 0.000 0.896 183 L HN 0.226 nan 8.230 nan 0.000 0.432 184 S N -0.098 115.536 115.700 -0.110 0.000 2.469 184 S HA -0.068 4.406 4.470 0.006 0.000 0.238 184 S C 1.903 176.483 174.600 -0.033 0.000 0.998 184 S CA 0.993 59.157 58.200 -0.060 0.000 0.957 184 S CB -0.116 63.050 63.200 -0.056 0.000 0.764 184 S HN 0.491 nan 8.310 nan 0.000 0.514 185 A N 1.051 123.851 122.820 -0.035 0.000 2.238 185 A HA 0.208 4.532 4.320 0.006 0.000 0.210 185 A C 0.839 178.423 177.584 0.001 0.000 1.179 185 A CA -0.231 51.796 52.037 -0.016 0.000 0.827 185 A CB -0.029 18.959 19.000 -0.020 0.000 0.856 185 A HN 0.324 nan 8.150 nan 0.000 0.488 186 R N 0.661 121.165 120.500 0.007 0.000 2.480 186 R HA 0.096 4.440 4.340 0.006 0.000 0.303 186 R C -1.781 174.543 176.300 0.040 0.000 0.985 186 R CA -1.009 55.111 56.100 0.034 0.000 1.051 186 R CB 0.079 30.413 30.300 0.056 0.000 0.935 186 R HN 0.155 nan 8.270 nan 0.000 0.410 187 P HA -0.290 nan 4.420 nan 0.000 0.216 187 P C 0.455 177.788 177.300 0.055 0.000 1.167 187 P CA 1.643 64.768 63.100 0.041 0.000 0.914 187 P CB 0.214 31.936 31.700 0.037 0.000 0.793 188 K N -1.419 119.020 120.400 0.064 0.000 2.097 188 K HA -0.116 4.208 4.320 0.006 0.000 0.205 188 K C 2.002 178.670 176.600 0.112 0.000 1.050 188 K CA 0.957 57.293 56.287 0.081 0.000 0.938 188 K CB -0.818 31.723 32.500 0.069 0.000 0.718 188 K HN 0.050 nan 8.250 nan 0.000 0.442 189 L N 2.076 123.361 121.223 0.103 0.000 2.056 189 L HA -0.133 4.211 4.340 0.006 0.000 0.207 189 L C 2.218 179.154 176.870 0.111 0.000 1.078 189 L CA 1.795 56.712 54.840 0.130 0.000 0.749 189 L CB -0.457 41.672 42.059 0.117 0.000 0.901 189 L HN 0.018 nan 8.230 nan 0.000 0.433 190 K N -0.616 119.819 120.400 0.059 0.000 2.063 190 K HA -0.178 4.146 4.320 0.006 0.000 0.208 190 K C 1.945 178.560 176.600 0.025 0.000 1.048 190 K CA 1.453 57.752 56.287 0.021 0.000 0.928 190 K CB -0.211 32.298 32.500 0.014 0.000 0.713 190 K HN 0.419 nan 8.250 nan 0.000 0.442 191 A N 0.747 123.604 122.820 0.062 0.000 1.898 191 A HA -0.148 4.176 4.320 0.006 0.000 0.216 191 A C 1.993 179.628 177.584 0.085 0.000 1.181 191 A CA 1.301 53.377 52.037 0.064 0.000 0.620 191 A CB -0.823 18.225 19.000 0.080 0.000 0.819 191 A HN 0.528 nan 8.150 nan 0.000 0.442 192 F N 0.753 120.698 119.950 -0.008 0.000 2.095 192 F HA -0.144 4.386 4.527 0.006 0.000 0.298 192 F C 1.861 177.613 175.800 -0.080 0.000 1.104 192 F CA 1.705 59.706 58.000 0.002 0.000 1.232 192 F CB -0.380 38.639 39.000 0.032 0.000 0.987 192 F HN 0.132 nan 8.300 nan 0.000 0.475 193 L N -0.217 120.837 121.223 -0.281 0.000 2.191 193 L HA -0.165 4.179 4.340 0.006 0.000 0.212 193 L C 2.412 179.090 176.870 -0.319 0.000 1.103 193 L CA 1.099 55.577 54.840 -0.604 0.000 0.769 193 L CB -0.924 40.897 42.059 -0.397 0.000 0.908 193 L HN 0.290 nan 8.230 nan 0.000 0.438 194 A N -0.845 121.885 122.820 -0.150 0.000 2.308 194 A HA 0.093 4.417 4.320 0.006 0.000 0.217 194 A C 1.212 178.771 177.584 -0.041 0.000 1.216 194 A CA 0.217 52.220 52.037 -0.057 0.000 0.864 194 A CB -0.143 18.840 19.000 -0.028 0.000 0.902 194 A HN 0.382 nan 8.150 nan 0.000 0.499 195 S N -0.342 115.308 115.700 -0.085 0.000 2.592 195 S HA 0.363 4.837 4.470 0.006 0.000 0.271 195 S C -1.764 172.815 174.600 -0.035 0.000 1.326 195 S CA -0.932 57.235 58.200 -0.054 0.000 1.024 195 S CB 1.001 64.169 63.200 -0.053 0.000 0.921 195 S HN 0.027 nan 8.310 nan 0.000 0.527 196 P HA -0.189 nan 4.420 nan 0.000 0.216 196 P C 1.427 178.723 177.300 -0.007 0.000 1.150 196 P CA 1.611 64.707 63.100 -0.007 0.000 0.843 196 P CB -0.024 31.674 31.700 -0.003 0.000 0.787 197 E N -1.839 118.358 120.200 -0.004 0.000 2.209 197 E HA -0.252 4.102 4.350 0.006 0.000 0.196 197 E C 1.719 178.331 176.600 0.019 0.000 0.993 197 E CA 0.997 57.415 56.400 0.030 0.000 0.819 197 E CB -0.474 29.273 29.700 0.078 0.000 0.745 197 E HN 0.290 nan 8.360 nan 0.000 0.477 198 Y N -0.128 120.020 120.300 -0.253 0.000 2.284 198 Y HA 0.047 4.601 4.550 0.006 0.000 0.293 198 Y C 2.104 177.923 175.900 -0.137 0.000 1.140 198 Y CA 0.875 58.801 58.100 -0.290 0.000 1.153 198 Y CB -0.140 37.938 38.460 -0.636 0.000 1.114 198 Y HN -0.115 nan 8.280 nan 0.000 0.521 199 V N 1.658 121.601 119.914 0.047 0.000 2.392 199 V HA -0.320 3.804 4.120 0.006 0.000 0.249 199 V C 1.250 177.304 176.094 -0.068 0.000 1.059 199 V CA 2.218 64.519 62.300 0.003 0.000 1.051 199 V CB -0.696 31.158 31.823 0.052 0.000 0.658 199 V HN 0.470 nan 8.190 nan 0.000 0.455 200 N N -0.122 118.547 118.700 -0.052 0.000 2.449 200 N HA 0.115 4.859 4.740 0.006 0.000 0.191 200 N C -0.112 175.365 175.510 -0.055 0.000 1.161 200 N CA 0.195 53.219 53.050 -0.043 0.000 0.863 200 N CB 0.105 38.580 38.487 -0.020 0.000 0.980 200 N HN 0.285 nan 8.380 nan 0.000 0.458 201 L N 2.099 123.264 121.223 -0.097 0.000 2.309 201 L HA 0.453 4.796 4.340 0.006 0.000 0.282 201 L C -1.990 174.812 176.870 -0.113 0.000 1.036 201 L CA -2.207 52.584 54.840 -0.083 0.000 0.806 201 L CB 1.476 43.489 42.059 -0.077 0.000 1.220 201 L HN -0.054 nan 8.230 nan 0.000 0.429 202 P HA 0.222 nan 4.420 nan 0.000 0.276 202 P C 1.002 178.266 177.300 -0.060 0.000 1.244 202 P CA -0.268 62.789 63.100 -0.071 0.000 0.801 202 P CB 1.226 32.892 31.700 -0.057 0.000 1.006 203 I N -0.241 120.298 120.570 -0.052 0.000 2.252 203 I HA -0.125 4.048 4.170 0.006 0.000 0.245 203 I C 1.110 177.266 176.117 0.066 0.000 1.102 203 I CA 1.430 62.727 61.300 -0.004 0.000 1.385 203 I CB -0.321 37.692 38.000 0.023 0.000 1.064 203 I HN 0.379 nan 8.210 nan 0.000 0.414 204 N N -0.301 118.412 118.700 0.021 0.000 2.577 204 N HA 0.272 5.016 4.740 0.006 0.000 0.285 204 N C 0.532 176.049 175.510 0.012 0.000 1.309 204 N CA -0.137 52.938 53.050 0.042 0.000 0.798 204 N CB 1.368 39.764 38.487 -0.152 0.000 1.463 204 N HN -0.037 nan 8.380 nan 0.000 0.518 205 G N -0.376 108.487 108.800 0.105 0.000 2.939 205 G HA2 -0.116 3.848 3.960 0.006 0.000 0.210 205 G HA3 -0.116 3.848 3.960 0.006 0.000 0.210 205 G C 0.660 175.555 174.900 -0.008 0.000 1.160 205 G CA 0.051 45.171 45.100 0.034 0.000 0.770 205 G HN 0.620 nan 8.290 nan 0.000 0.543 206 N N -0.444 118.211 118.700 -0.076 0.000 2.214 206 N HA 0.196 4.940 4.740 0.006 0.000 0.214 206 N C 1.369 176.768 175.510 -0.186 0.000 1.132 206 N CA 0.179 53.155 53.050 -0.123 0.000 0.856 206 N CB 0.072 38.462 38.487 -0.161 0.000 1.020 206 N HN 0.272 nan 8.380 nan 0.000 0.509 207 G N 0.198 108.890 108.800 -0.181 0.000 2.148 207 G HA2 -0.308 3.656 3.960 0.006 0.000 0.254 207 G HA3 -0.308 3.656 3.960 0.006 0.000 0.254 207 G C -0.345 174.400 174.900 -0.258 0.000 0.981 207 G CA 0.439 45.431 45.100 -0.181 0.000 0.670 207 G HN 0.501 nan 8.290 nan 0.000 0.528 208 K N 0.108 120.288 120.400 -0.367 0.000 2.156 208 K HA 0.687 5.011 4.320 0.006 0.000 0.250 208 K C 0.404 176.767 176.600 -0.395 0.000 0.955 208 K CA -0.432 55.543 56.287 -0.521 0.000 0.855 208 K CB 1.460 33.475 32.500 -0.809 0.000 1.101 208 K HN 0.631 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.603 119.800 -0.329 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.748 55.803 -0.091 0.000 1.022 209 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481