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 3csj_1_B 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 ADYNLLDLLL 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 0.000 177.140 177.300 -0.267 0.000 1.155 1 P CA 0.000 62.853 63.100 -0.411 0.000 0.800 1 P CB 0.000 31.441 31.700 -0.432 0.000 0.726 2 P HA 0.417 nan 4.420 nan 0.000 0.283 2 P C -1.026 176.068 177.300 -0.343 0.000 1.278 2 P CA -0.426 62.485 63.100 -0.315 0.000 0.834 2 P CB 0.809 32.419 31.700 -0.148 0.000 1.150 3 Y N -0.898 119.370 120.300 -0.052 0.000 2.342 3 Y HA 0.525 5.078 4.550 0.005 0.000 0.334 3 Y C 0.638 176.439 175.900 -0.166 0.000 1.067 3 Y CA -0.279 57.710 58.100 -0.185 0.000 1.128 3 Y CB 1.224 39.689 38.460 0.009 0.000 1.200 3 Y HN 0.138 nan 8.280 nan 0.000 0.464 4 T N 3.088 117.501 114.554 -0.235 0.000 2.881 4 T HA 0.458 4.811 4.350 0.005 0.000 0.290 4 T C -1.137 173.481 174.700 -0.137 0.000 1.000 4 T CA -0.711 61.329 62.100 -0.100 0.000 0.978 4 T CB 1.314 70.120 68.868 -0.104 0.000 0.997 4 T HN 0.501 nan 8.240 nan 0.000 0.443 5 V N 3.677 123.671 119.914 0.134 0.000 2.417 5 V HA 0.787 4.910 4.120 0.005 0.000 0.291 5 V C -0.867 175.314 176.094 0.145 0.000 1.024 5 V CA -0.482 61.931 62.300 0.187 0.000 0.861 5 V CB 1.172 33.137 31.823 0.236 0.000 0.985 5 V HN 0.668 nan 8.190 nan 0.000 0.436 6 V N 8.017 127.991 119.914 0.101 0.000 2.370 6 V HA 0.656 4.779 4.120 0.005 0.000 0.283 6 V C -0.581 175.571 176.094 0.097 0.000 1.023 6 V CA -0.376 61.969 62.300 0.075 0.000 0.857 6 V CB 0.806 32.654 31.823 0.042 0.000 0.985 6 V HN 0.971 nan 8.190 nan 0.000 0.443 7 Y N 4.097 124.296 120.300 -0.168 0.000 2.702 7 Y HA 0.593 5.145 4.550 0.005 0.000 0.336 7 Y C -0.719 174.976 175.900 -0.342 0.000 1.203 7 Y CA -1.916 55.984 58.100 -0.332 0.000 1.072 7 Y CB 1.312 39.703 38.460 -0.115 0.000 1.327 7 Y HN 0.510 nan 8.280 nan 0.000 0.456 8 F N 3.928 123.475 119.950 -0.671 0.000 2.539 8 F HA 0.277 4.807 4.527 0.004 0.000 0.340 8 F C -1.680 173.974 175.800 -0.242 0.000 1.185 8 F CA -1.627 56.079 58.000 -0.491 0.000 1.333 8 F CB -0.172 38.438 39.000 -0.651 0.000 1.152 8 F HN 0.186 nan 8.300 nan 0.000 0.602 9 P HA 0.161 nan 4.420 nan 0.000 0.237 9 P C -0.867 176.472 177.300 0.064 0.000 1.788 9 P CA 0.224 63.370 63.100 0.077 0.000 1.061 9 P CB 0.041 31.776 31.700 0.058 0.000 1.967 10 V N 0.224 120.202 119.914 0.105 0.000 3.188 10 V HA 0.476 4.599 4.120 0.005 0.000 0.305 10 V C 1.108 177.355 176.094 0.255 0.000 1.232 10 V CA -1.131 61.242 62.300 0.121 0.000 1.043 10 V CB 2.616 34.490 31.823 0.085 0.000 1.068 10 V HN 0.018 nan 8.190 nan 0.000 0.439 11 R N 1.799 122.399 120.500 0.167 0.000 2.060 11 R HA 0.342 4.685 4.340 0.005 0.000 0.225 11 R C 1.645 178.107 176.300 0.269 0.000 1.155 11 R CA 1.320 57.521 56.100 0.169 0.000 0.930 11 R CB -0.882 29.421 30.300 0.006 0.000 0.829 11 R HN 1.539 nan 8.270 nan 0.000 0.433 12 G N 1.047 109.993 108.800 0.243 0.000 2.652 12 G HA2 -0.409 3.554 3.960 0.005 0.000 0.318 12 G HA3 -0.409 3.554 3.960 0.005 0.000 0.318 12 G C 0.533 175.541 174.900 0.181 0.000 1.295 12 G CA 0.829 46.108 45.100 0.298 0.000 0.999 12 G HN 0.411 nan 8.290 nan 0.000 0.548 13 R N -0.824 119.768 120.500 0.155 0.000 2.316 13 R HA 0.123 4.466 4.340 0.005 0.000 0.202 13 R C 2.212 178.371 176.300 -0.235 0.000 1.029 13 R CA 1.009 57.091 56.100 -0.030 0.000 1.018 13 R CB -0.395 29.907 30.300 0.003 0.000 0.888 13 R HN 0.418 nan 8.270 nan 0.000 0.471 14 C N -0.748 118.334 119.300 -0.363 0.000 2.780 14 C HA 0.262 4.725 4.460 0.005 0.000 0.267 14 C C 2.547 177.468 174.990 -0.115 0.000 1.266 14 C CA -0.098 58.705 59.018 -0.358 0.000 1.709 14 C CB -0.139 27.296 27.740 -0.508 0.000 1.975 14 C HN 0.536 nan 8.230 nan 0.000 0.582 15 A N 1.245 124.077 122.820 0.020 0.000 1.883 15 A HA -0.064 4.258 4.320 0.005 0.000 0.217 15 A C 2.353 179.991 177.584 0.090 0.000 1.186 15 A CA 2.269 54.404 52.037 0.162 0.000 0.624 15 A CB -0.837 18.289 19.000 0.210 0.000 0.822 15 A HN 0.555 nan 8.150 nan 0.000 0.444 16 A N 0.110 122.933 122.820 0.005 0.000 1.873 16 A HA 0.042 4.365 4.320 0.005 0.000 0.215 16 A C 2.132 179.608 177.584 -0.179 0.000 1.186 16 A CA 1.664 53.687 52.037 -0.023 0.000 0.616 16 A CB -0.800 18.204 19.000 0.005 0.000 0.823 16 A HN 1.056 nan 8.150 nan 0.000 0.442 17 L N -1.845 119.217 121.223 -0.269 0.000 2.141 17 L HA 0.027 4.370 4.340 0.005 0.000 0.209 17 L C 2.140 178.640 176.870 -0.617 0.000 1.094 17 L CA 1.880 56.448 54.840 -0.454 0.000 0.763 17 L CB -0.654 41.101 42.059 -0.507 0.000 0.908 17 L HN 0.165 nan 8.230 nan 0.000 0.437 18 R N -0.217 119.975 120.500 -0.513 0.000 2.075 18 R HA 0.034 4.377 4.340 0.005 0.000 0.232 18 R C 2.308 178.057 176.300 -0.917 0.000 1.126 18 R CA 1.905 57.565 56.100 -0.734 0.000 0.963 18 R CB -0.479 29.745 30.300 -0.126 0.000 0.858 18 R HN 0.395 nan 8.270 nan 0.000 0.435 19 M N 0.490 119.756 119.600 -0.557 0.000 2.108 19 M HA -0.194 4.289 4.480 0.005 0.000 0.261 19 M C 2.355 178.241 176.300 -0.689 0.000 1.066 19 M CA 1.521 56.537 55.300 -0.473 0.000 1.107 19 M CB -0.338 32.242 32.600 -0.035 0.000 1.356 19 M HN 0.235 nan 8.290 nan 0.000 0.406 20 L N 0.638 121.275 121.223 -0.976 0.000 1.970 20 L HA -0.253 4.090 4.340 0.005 0.000 0.212 20 L C 2.276 178.634 176.870 -0.854 0.000 1.071 20 L CA 1.546 55.525 54.840 -1.435 0.000 0.751 20 L CB -0.276 41.138 42.059 -1.075 0.000 0.889 20 L HN 0.248 nan 8.230 nan 0.000 0.432 21 L N -0.219 120.527 121.223 -0.796 0.000 1.990 21 L HA -0.259 4.084 4.340 0.005 0.000 0.213 21 L C 2.848 179.517 176.870 -0.336 0.000 1.072 21 L CA 1.475 55.929 54.840 -0.642 0.000 0.755 21 L CB -0.905 40.502 42.059 -1.086 0.000 0.889 21 L HN 0.411 nan 8.230 nan 0.000 0.432 22 A N -0.231 122.351 122.820 -0.396 0.000 1.865 22 A HA -0.308 4.015 4.320 0.005 0.000 0.217 22 A C 2.007 179.545 177.584 -0.077 0.000 1.191 22 A CA 2.258 54.235 52.037 -0.100 0.000 0.623 22 A CB -0.787 17.994 19.000 -0.364 0.000 0.826 22 A HN 0.454 nan 8.150 nan 0.000 0.444 23 D N -1.226 119.081 120.400 -0.156 0.000 2.218 23 D HA -0.102 4.541 4.640 0.005 0.000 0.204 23 D C 1.704 178.002 176.300 -0.003 0.000 0.976 23 D CA 0.926 54.917 54.000 -0.014 0.000 0.853 23 D CB -0.003 40.871 40.800 0.123 0.000 0.939 23 D HN 0.292 nan 8.370 nan 0.000 0.481 24 Q N -0.591 119.162 119.800 -0.077 0.000 2.320 24 Q HA 0.218 4.561 4.340 0.005 0.000 0.201 24 Q C 1.148 177.153 176.000 0.008 0.000 0.910 24 Q CA 0.582 56.363 55.803 -0.037 0.000 0.946 24 Q CB 0.490 29.170 28.738 -0.097 0.000 1.062 24 Q HN 0.370 nan 8.270 nan 0.000 0.503 25 G N 1.436 110.254 108.800 0.030 0.000 2.198 25 G HA2 -0.238 3.725 3.960 0.005 0.000 0.260 25 G HA3 -0.238 3.725 3.960 0.005 0.000 0.260 25 G C 0.049 175.013 174.900 0.106 0.000 1.025 25 G CA 0.130 45.271 45.100 0.068 0.000 0.769 25 G HN 0.199 nan 8.290 nan 0.000 0.507 26 Q N 0.004 119.888 119.800 0.141 0.000 2.227 26 Q HA 0.603 4.946 4.340 0.005 0.000 0.245 26 Q C 0.233 176.453 176.000 0.367 0.000 0.926 26 Q CA -0.162 55.786 55.803 0.241 0.000 0.895 26 Q CB 1.618 30.505 28.738 0.248 0.000 1.230 26 Q HN 0.260 nan 8.270 nan 0.000 0.450 27 S N 1.645 117.548 115.700 0.338 0.000 2.541 27 S HA 0.701 5.174 4.470 0.005 0.000 0.283 27 S C -0.758 174.130 174.600 0.481 0.000 1.196 27 S CA -0.727 57.644 58.200 0.284 0.000 1.062 27 S CB 0.562 63.831 63.200 0.115 0.000 1.009 27 S HN 0.568 nan 8.310 nan 0.000 0.502 28 W N 1.666 123.026 121.300 0.100 0.000 3.137 28 W HA 0.745 5.408 4.660 0.005 0.000 0.324 28 W C -1.524 175.033 176.519 0.063 0.000 1.253 28 W CA -1.065 56.347 57.345 0.111 0.000 1.183 28 W CB 0.630 30.176 29.460 0.143 0.000 1.424 28 W HN 0.415 nan 8.180 nan 0.000 0.566 29 K N 1.989 122.496 120.400 0.178 0.000 2.185 29 K HA 0.326 4.649 4.320 0.005 0.000 0.269 29 K C -0.608 176.096 176.600 0.173 0.000 0.987 29 K CA -0.166 56.156 56.287 0.058 0.000 0.865 29 K CB 1.179 33.706 32.500 0.044 0.000 1.090 29 K HN 0.428 nan 8.250 nan 0.000 0.450 30 E N 3.448 123.702 120.200 0.090 0.000 2.146 30 E HA 0.154 4.507 4.350 0.005 0.000 0.282 30 E C -0.693 175.966 176.600 0.098 0.000 0.989 30 E CA -0.483 56.014 56.400 0.161 0.000 0.799 30 E CB 1.371 31.163 29.700 0.154 0.000 1.088 30 E HN 0.482 nan 8.360 nan 0.000 0.397 31 E N 2.352 122.613 120.200 0.102 0.000 2.073 31 E HA 0.242 4.595 4.350 0.005 0.000 0.269 31 E C -0.542 176.099 176.600 0.067 0.000 0.917 31 E CA -0.676 55.764 56.400 0.067 0.000 0.757 31 E CB 1.817 31.547 29.700 0.050 0.000 1.111 31 E HN 0.148 nan 8.360 nan 0.000 0.410 32 V N 3.530 123.480 119.914 0.061 0.000 2.461 32 V HA 0.166 4.289 4.120 0.005 0.000 0.275 32 V C 0.300 176.416 176.094 0.037 0.000 1.047 32 V CA -0.641 61.692 62.300 0.054 0.000 0.955 32 V CB 1.491 33.352 31.823 0.063 0.000 0.988 32 V HN 0.322 nan 8.190 nan 0.000 0.471 33 V N 5.022 124.933 119.914 -0.005 0.000 2.350 33 V HA 0.347 4.470 4.120 0.005 0.000 0.276 33 V C 0.637 176.817 176.094 0.143 0.000 1.028 33 V CA -0.464 61.853 62.300 0.029 0.000 0.860 33 V CB 1.615 33.377 31.823 -0.101 0.000 0.990 33 V HN 1.042 nan 8.190 nan 0.000 0.453 34 T N 1.660 116.311 114.554 0.161 0.000 2.882 34 T HA 0.273 4.626 4.350 0.005 0.000 0.287 34 T C 1.296 176.138 174.700 0.237 0.000 1.014 34 T CA -0.071 62.129 62.100 0.167 0.000 1.049 34 T CB 1.728 70.662 68.868 0.111 0.000 1.001 34 T HN 0.246 nan 8.240 nan 0.000 0.525 35 V N 1.090 121.104 119.914 0.166 0.000 2.317 35 V HA -0.223 3.900 4.120 0.005 0.000 0.251 35 V C 2.643 178.847 176.094 0.183 0.000 1.065 35 V CA 2.811 65.199 62.300 0.145 0.000 1.049 35 V CB -0.822 31.028 31.823 0.044 0.000 0.651 35 V HN 1.102 nan 8.190 nan 0.000 0.450 36 E N -1.112 119.168 120.200 0.134 0.000 2.047 36 E HA -0.201 4.152 4.350 0.005 0.000 0.191 36 E C 2.166 178.842 176.600 0.127 0.000 0.987 36 E CA 1.850 58.314 56.400 0.106 0.000 0.799 36 E CB -0.213 29.530 29.700 0.072 0.000 0.752 36 E HN 0.708 nan 8.360 nan 0.000 0.449 37 T N 0.621 115.270 114.554 0.159 0.000 2.788 37 T HA -0.185 4.168 4.350 0.005 0.000 0.268 37 T C 1.256 176.090 174.700 0.224 0.000 1.044 37 T CA 1.143 63.340 62.100 0.162 0.000 1.139 37 T CB -0.436 68.530 68.868 0.164 0.000 0.867 37 T HN 0.432 nan 8.240 nan 0.000 0.454 38 W N 1.783 123.152 121.300 0.115 0.000 2.381 38 W HA -0.097 4.565 4.660 0.004 0.000 0.301 38 W C 1.984 178.558 176.519 0.091 0.000 1.205 38 W CA 0.926 58.361 57.345 0.150 0.000 1.285 38 W CB -0.171 29.472 29.460 0.305 0.000 1.133 38 W HN 0.335 nan 8.180 nan 0.000 0.521 39 Q N 0.020 119.907 119.800 0.144 0.000 2.291 39 Q HA -0.223 4.120 4.340 0.005 0.000 0.206 39 Q C 2.118 178.085 176.000 -0.055 0.000 0.976 39 Q CA 1.192 57.002 55.803 0.012 0.000 0.875 39 Q CB -0.333 28.443 28.738 0.064 0.000 0.927 39 Q HN 0.275 nan 8.270 nan 0.000 0.450 40 E N -0.347 119.833 120.200 -0.033 0.000 2.110 40 E HA -0.190 4.163 4.350 0.005 0.000 0.193 40 E C 1.285 177.825 176.600 -0.101 0.000 0.988 40 E CA 1.510 57.883 56.400 -0.046 0.000 0.804 40 E CB 0.102 29.795 29.700 -0.011 0.000 0.745 40 E HN 0.473 nan 8.360 nan 0.000 0.458 41 G N -0.272 108.417 108.800 -0.186 0.000 2.307 41 G HA2 -0.335 3.628 3.960 0.005 0.000 0.210 41 G HA3 -0.335 3.628 3.960 0.005 0.000 0.210 41 G C 1.310 176.077 174.900 -0.222 0.000 1.005 41 G CA 1.027 45.979 45.100 -0.246 0.000 0.634 41 G HN 0.456 nan 8.290 nan 0.000 0.496 42 S N 0.585 116.203 115.700 -0.137 0.000 2.371 42 S HA 0.187 4.660 4.470 0.005 0.000 0.224 42 S C 2.255 176.804 174.600 -0.085 0.000 1.029 42 S CA 1.287 59.432 58.200 -0.092 0.000 0.978 42 S CB -0.312 62.860 63.200 -0.047 0.000 0.833 42 S HN 0.566 nan 8.310 nan 0.000 0.466 43 L N 1.676 122.857 121.223 -0.070 0.000 1.989 43 L HA -0.164 4.179 4.340 0.005 0.000 0.211 43 L C 2.921 179.755 176.870 -0.059 0.000 1.071 43 L CA 2.165 57.010 54.840 0.008 0.000 0.749 43 L CB -0.523 41.619 42.059 0.139 0.000 0.890 43 L HN 0.431 nan 8.230 nan 0.000 0.431 44 K N -0.149 120.016 120.400 -0.392 0.000 2.074 44 K HA -0.242 4.081 4.320 0.005 0.000 0.209 44 K C 1.875 178.343 176.600 -0.220 0.000 1.048 44 K CA 1.680 57.627 56.287 -0.566 0.000 0.926 44 K CB -0.130 31.654 32.500 -1.194 0.000 0.713 44 K HN 0.424 nan 8.250 nan 0.000 0.444 45 A N 0.829 123.532 122.820 -0.195 0.000 2.019 45 A HA -0.126 4.197 4.320 0.005 0.000 0.219 45 A C 2.024 179.555 177.584 -0.088 0.000 1.164 45 A CA 2.021 53.985 52.037 -0.121 0.000 0.644 45 A CB -0.519 18.418 19.000 -0.105 0.000 0.805 45 A HN 0.581 nan 8.150 nan 0.000 0.449 46 S N -1.855 113.809 115.700 -0.060 0.000 2.527 46 S HA 0.041 4.514 4.470 0.005 0.000 0.222 46 S C 0.613 175.185 174.600 -0.047 0.000 0.985 46 S CA 0.168 58.351 58.200 -0.028 0.000 0.921 46 S CB -1.009 62.204 63.200 0.022 0.000 0.772 46 S HN 0.425 nan 8.310 nan 0.000 0.529 47 C N 2.326 121.580 119.300 -0.076 0.000 2.527 47 C HA 0.429 4.892 4.460 0.005 0.000 0.396 47 C C 1.825 176.478 174.990 -0.561 0.000 1.289 47 C CA -0.779 58.072 59.018 -0.279 0.000 2.047 47 C CB 0.365 28.131 27.740 0.043 0.000 2.568 47 C HN 0.643 nan 8.230 nan 0.000 0.573 48 L N 3.341 123.838 121.223 -1.210 0.000 2.013 48 L HA -0.157 4.186 4.340 0.005 0.000 0.212 48 L C 1.188 177.636 176.870 -0.704 0.000 1.073 48 L CA 2.323 56.610 54.840 -0.922 0.000 0.753 48 L CB -0.517 40.888 42.059 -1.089 0.000 0.890 48 L HN 0.801 nan 8.230 nan 0.000 0.432 49 Y N -0.314 119.836 120.300 -0.249 0.000 2.681 49 Y HA 0.508 5.060 4.550 0.002 0.000 0.267 49 Y C 1.543 177.442 175.900 -0.002 0.000 1.166 49 Y CA -0.346 57.709 58.100 -0.076 0.000 1.209 49 Y CB -0.230 38.221 38.460 -0.016 0.000 1.161 49 Y HN 0.216 nan 8.280 nan 0.000 0.534 50 G N 0.802 109.647 108.800 0.074 0.000 2.225 50 G HA2 -0.277 3.686 3.960 0.005 0.000 0.267 50 G HA3 -0.277 3.686 3.960 0.005 0.000 0.267 50 G C -0.097 175.047 174.900 0.407 0.000 1.024 50 G CA 0.183 45.382 45.100 0.165 0.000 0.784 50 G HN 0.445 nan 8.290 nan 0.000 0.507 51 Q N -1.346 118.689 119.800 0.392 0.000 2.389 51 Q HA 0.712 5.055 4.340 0.005 0.000 0.277 51 Q C -0.009 176.201 176.000 0.349 0.000 1.082 51 Q CA -0.943 55.097 55.803 0.396 0.000 0.810 51 Q CB 2.077 30.989 28.738 0.289 0.000 1.374 51 Q HN 0.275 nan 8.270 nan 0.000 0.422 52 L N 2.221 123.538 121.223 0.157 0.000 2.352 52 L HA 0.600 4.943 4.340 0.005 0.000 0.269 52 L C -2.050 174.977 176.870 0.262 0.000 1.034 52 L CA -2.097 52.822 54.840 0.132 0.000 0.806 52 L CB 0.746 42.652 42.059 -0.255 0.000 1.244 52 L HN 0.397 nan 8.230 nan 0.000 0.447 53 P HA 0.115 nan 4.420 nan 0.000 0.275 53 P C -1.382 175.991 177.300 0.122 0.000 1.228 53 P CA -0.399 62.746 63.100 0.075 0.000 0.786 53 P CB 1.148 32.740 31.700 -0.180 0.000 0.927 54 K N 2.102 122.548 120.400 0.077 0.000 2.164 54 K HA 0.517 4.840 4.320 0.005 0.000 0.258 54 K C -1.755 174.823 176.600 -0.037 0.000 0.951 54 K CA -0.676 55.547 56.287 -0.106 0.000 0.844 54 K CB 0.887 33.365 32.500 -0.038 0.000 1.099 54 K HN 0.341 nan 8.250 nan 0.000 0.435 55 F N 2.356 122.120 119.950 -0.310 0.000 2.556 55 F HA 0.341 4.871 4.527 0.004 0.000 0.314 55 F C -1.334 174.355 175.800 -0.185 0.000 1.106 55 F CA -0.399 57.484 58.000 -0.195 0.000 0.911 55 F CB 2.208 41.092 39.000 -0.192 0.000 1.190 55 F HN 0.524 nan 8.300 nan 0.000 0.448 56 Q N 3.786 123.211 119.800 -0.625 0.000 2.340 56 Q HA 0.325 4.668 4.340 0.005 0.000 0.268 56 Q C -1.840 173.837 176.000 -0.538 0.000 1.031 56 Q CA -0.948 54.594 55.803 -0.434 0.000 0.804 56 Q CB 2.463 31.046 28.738 -0.259 0.000 1.286 56 Q HN 0.483 nan 8.270 nan 0.000 0.448 57 D N 1.962 122.220 120.400 -0.237 0.000 2.408 57 D HA 0.367 5.010 4.640 0.005 0.000 0.261 57 D C 0.679 176.946 176.300 -0.054 0.000 1.190 57 D CA 0.556 54.529 54.000 -0.044 0.000 0.910 57 D CB 0.619 41.600 40.800 0.302 0.000 1.097 57 D HN 0.712 nan 8.370 nan 0.000 0.522 58 G N 4.776 113.511 108.800 -0.108 0.000 2.629 58 G HA2 -0.378 3.585 3.960 0.005 0.000 0.313 58 G HA3 -0.378 3.585 3.960 0.005 0.000 0.313 58 G C 0.843 175.701 174.900 -0.070 0.000 1.217 58 G CA 0.725 45.775 45.100 -0.084 0.000 0.994 58 G HN 0.586 nan 8.290 nan 0.000 0.549 59 D N 0.779 121.151 120.400 -0.046 0.000 2.317 59 D HA 0.068 4.711 4.640 0.005 0.000 0.211 59 D C 1.549 177.825 176.300 -0.041 0.000 0.966 59 D CA 0.325 54.302 54.000 -0.038 0.000 0.876 59 D CB 0.164 40.950 40.800 -0.023 0.000 0.927 59 D HN 0.451 nan 8.370 nan 0.000 0.519 60 L N 1.689 122.885 121.223 -0.045 0.000 2.319 60 L HA 0.173 4.516 4.340 0.005 0.000 0.280 60 L C -0.607 176.209 176.870 -0.091 0.000 1.099 60 L CA 0.208 55.013 54.840 -0.058 0.000 0.828 60 L CB 1.030 43.051 42.059 -0.063 0.000 1.150 60 L HN -0.152 nan 8.230 nan 0.000 0.442 61 T N 6.249 120.750 114.554 -0.089 0.000 2.779 61 T HA 0.556 4.909 4.350 0.005 0.000 0.280 61 T C -0.189 174.410 174.700 -0.168 0.000 0.987 61 T CA -0.374 61.638 62.100 -0.147 0.000 0.966 61 T CB 1.282 70.076 68.868 -0.123 0.000 0.933 61 T HN 0.383 nan 8.240 nan 0.000 0.442 62 L N 2.899 123.982 121.223 -0.233 0.000 2.341 62 L HA 0.684 5.027 4.340 0.005 0.000 0.267 62 L C -1.174 175.459 176.870 -0.395 0.000 1.009 62 L CA -1.196 53.538 54.840 -0.175 0.000 0.819 62 L CB 1.675 43.689 42.059 -0.075 0.000 1.323 62 L HN 0.611 nan 8.230 nan 0.000 0.425 63 Y N -0.072 120.267 120.300 0.066 0.000 2.570 63 Y HA 0.548 5.103 4.550 0.008 0.000 0.345 63 Y C -0.668 175.296 175.900 0.107 0.000 1.014 63 Y CA -0.767 57.394 58.100 0.102 0.000 1.063 63 Y CB 1.833 40.369 38.460 0.126 0.000 1.272 63 Y HN 0.442 nan 8.280 nan 0.000 0.477 64 Q N 0.220 120.169 119.800 0.248 0.000 2.418 64 Q HA -0.116 4.227 4.340 0.005 0.000 0.226 64 Q C 0.648 176.649 176.000 0.002 0.000 1.137 64 Q CA 0.530 56.413 55.803 0.133 0.000 0.438 64 Q CB -0.693 28.131 28.738 0.144 0.000 0.561 64 Q HN 1.004 nan 8.270 nan 0.000 0.320 65 S N 1.270 116.950 115.700 -0.033 0.000 2.370 65 S HA -0.182 4.291 4.470 0.005 0.000 0.226 65 S C 1.132 175.647 174.600 -0.141 0.000 1.033 65 S CA 1.546 59.674 58.200 -0.119 0.000 1.011 65 S CB -0.000 63.134 63.200 -0.109 0.000 0.852 65 S HN 0.640 nan 8.310 nan 0.000 0.457 66 N N 1.332 119.982 118.700 -0.084 0.000 2.270 66 N HA -0.022 4.721 4.740 0.005 0.000 0.181 66 N C 1.689 177.099 175.510 -0.166 0.000 1.016 66 N CA 1.559 54.548 53.050 -0.102 0.000 0.870 66 N CB -0.859 37.612 38.487 -0.027 0.000 0.979 66 N HN 0.503 nan 8.380 nan 0.000 0.431 67 T N 2.002 116.491 114.554 -0.109 0.000 2.708 67 T HA -0.004 4.349 4.350 0.005 0.000 0.266 67 T C 2.146 176.734 174.700 -0.187 0.000 1.037 67 T CA 0.723 62.761 62.100 -0.103 0.000 1.146 67 T CB -0.116 68.743 68.868 -0.014 0.000 0.865 67 T HN 0.167 nan 8.240 nan 0.000 0.435 68 I N 0.690 121.101 120.570 -0.264 0.000 2.179 68 I HA -0.143 4.030 4.170 0.005 0.000 0.242 68 I C 2.284 178.107 176.117 -0.490 0.000 1.088 68 I CA 1.165 62.183 61.300 -0.470 0.000 1.357 68 I CB -0.474 37.112 38.000 -0.689 0.000 1.051 68 I HN 0.179 nan 8.210 nan 0.000 0.409 69 L N 0.191 121.147 121.223 -0.445 0.000 2.012 69 L HA -0.230 4.113 4.340 0.005 0.000 0.210 69 L C 2.806 179.200 176.870 -0.794 0.000 1.073 69 L CA 1.587 56.134 54.840 -0.488 0.000 0.748 69 L CB -0.571 41.307 42.059 -0.302 0.000 0.891 69 L HN 0.167 nan 8.230 nan 0.000 0.431 70 R N -1.369 118.604 120.500 -0.879 0.000 2.115 70 R HA -0.192 4.151 4.340 0.005 0.000 0.230 70 R C 2.288 178.380 176.300 -0.346 0.000 1.111 70 R CA 1.361 56.895 56.100 -0.943 0.000 0.976 70 R CB -0.457 29.546 30.300 -0.495 0.000 0.870 70 R HN 0.415 nan 8.270 nan 0.000 0.445 71 H N 0.947 119.830 119.070 -0.311 0.000 2.326 71 H HA -0.026 4.533 4.556 0.005 0.000 0.301 71 H C 1.888 177.127 175.328 -0.149 0.000 1.081 71 H CA 1.571 57.522 56.048 -0.161 0.000 1.334 71 H CB -0.179 29.501 29.762 -0.137 0.000 1.385 71 H HN 0.032 nan 8.280 nan 0.000 0.504 72 L N -0.443 120.568 121.223 -0.352 0.000 2.046 72 L HA -0.077 4.266 4.340 0.005 0.000 0.208 72 L C 2.843 179.569 176.870 -0.239 0.000 1.077 72 L CA 1.146 55.767 54.840 -0.366 0.000 0.747 72 L CB -0.809 40.989 42.059 -0.437 0.000 0.896 72 L HN 0.524 nan 8.230 nan 0.000 0.432 73 G N -0.411 108.260 108.800 -0.215 0.000 2.421 73 G HA2 -0.284 3.679 3.960 0.005 0.000 0.216 73 G HA3 -0.284 3.679 3.960 0.005 0.000 0.216 73 G C 1.749 176.733 174.900 0.140 0.000 1.171 73 G CA 0.686 45.791 45.100 0.008 0.000 0.775 73 G HN 0.234 nan 8.290 nan 0.000 0.543 74 R N 0.162 120.747 120.500 0.143 0.000 2.073 74 R HA -0.099 4.244 4.340 0.005 0.000 0.234 74 R C 2.923 179.224 176.300 0.002 0.000 1.134 74 R CA 2.095 58.276 56.100 0.135 0.000 0.952 74 R CB -0.499 29.845 30.300 0.074 0.000 0.850 74 R HN 0.500 nan 8.270 nan 0.000 0.433 75 T N -1.752 112.734 114.554 -0.113 0.000 3.023 75 T HA 0.002 4.355 4.350 0.005 0.000 0.266 75 T C 1.443 176.116 174.700 -0.045 0.000 1.093 75 T CA 0.416 62.452 62.100 -0.107 0.000 1.129 75 T CB 0.176 68.917 68.868 -0.211 0.000 0.899 75 T HN 0.064 nan 8.240 nan 0.000 0.491 76 L N 0.991 122.189 121.223 -0.042 0.000 2.640 76 L HA 0.514 4.857 4.340 0.005 0.000 0.230 76 L C 1.712 178.587 176.870 0.008 0.000 1.123 76 L CA 0.396 55.228 54.840 -0.013 0.000 0.900 76 L CB -0.509 41.527 42.059 -0.037 0.000 1.146 76 L HN 0.609 nan 8.230 nan 0.000 0.484 77 G N 0.650 109.467 108.800 0.029 0.000 2.212 77 G HA2 -0.254 3.709 3.960 0.005 0.000 0.255 77 G HA3 -0.254 3.709 3.960 0.005 0.000 0.255 77 G C 0.282 175.215 174.900 0.055 0.000 1.062 77 G CA 0.296 45.423 45.100 0.045 0.000 0.815 77 G HN 0.310 nan 8.290 nan 0.000 0.497 78 L N -0.793 120.488 121.223 0.097 0.000 3.030 78 L HA 0.472 4.815 4.340 0.005 0.000 0.252 78 L C 0.260 177.243 176.870 0.188 0.000 1.316 78 L CA -0.704 54.190 54.840 0.091 0.000 0.975 78 L CB 0.285 42.401 42.059 0.094 0.000 1.357 78 L HN 0.178 nan 8.230 nan 0.000 0.534 79 Y N 0.963 121.305 120.300 0.071 0.000 2.811 79 Y HA 0.495 5.048 4.550 0.005 0.000 0.245 79 Y C 0.723 176.645 175.900 0.037 0.000 1.041 79 Y CA -0.505 57.669 58.100 0.124 0.000 1.110 79 Y CB 0.700 39.270 38.460 0.184 0.000 1.212 79 Y HN 0.364 nan 8.280 nan 0.000 0.635 80 G N 1.697 110.595 108.800 0.163 0.000 2.781 80 G HA2 -0.282 3.681 3.960 0.005 0.000 0.683 80 G HA3 -0.282 3.681 3.960 0.005 0.000 0.683 80 G C 0.656 175.591 174.900 0.059 0.000 1.390 80 G CA -0.118 45.035 45.100 0.088 0.000 0.850 80 G HN 0.488 nan 8.290 nan 0.000 0.557 81 K N -0.315 120.105 120.400 0.033 0.000 2.361 81 K HA 0.264 4.587 4.320 0.005 0.000 0.196 81 K C 0.505 177.113 176.600 0.013 0.000 1.039 81 K CA 1.500 57.799 56.287 0.020 0.000 1.001 81 K CB 0.199 32.709 32.500 0.016 0.000 0.795 81 K HN 0.918 nan 8.250 nan 0.000 0.495 82 D N -1.136 119.272 120.400 0.014 0.000 2.713 82 D HA -0.014 4.629 4.640 0.005 0.000 0.306 82 D C 0.283 176.582 176.300 -0.002 0.000 1.299 82 D CA -0.749 53.252 54.000 0.001 0.000 0.823 82 D CB 0.587 41.389 40.800 0.003 0.000 1.353 82 D HN -0.107 nan 8.370 nan 0.000 0.447 83 Q N -0.737 119.056 119.800 -0.012 0.000 2.096 83 Q HA -0.163 4.180 4.340 0.005 0.000 0.204 83 Q C 1.770 177.773 176.000 0.005 0.000 0.982 83 Q CA 1.722 57.515 55.803 -0.015 0.000 0.850 83 Q CB -0.078 28.649 28.738 -0.018 0.000 0.901 83 Q HN 0.466 nan 8.270 nan 0.000 0.422 84 Q N 0.557 120.363 119.800 0.009 0.000 2.061 84 Q HA -0.202 4.141 4.340 0.005 0.000 0.204 84 Q C 1.905 177.921 176.000 0.026 0.000 0.984 84 Q CA 1.266 57.078 55.803 0.015 0.000 0.846 84 Q CB -0.110 28.634 28.738 0.010 0.000 0.902 84 Q HN 0.504 nan 8.270 nan 0.000 0.421 85 E N 0.708 120.926 120.200 0.030 0.000 2.072 85 E HA -0.140 4.213 4.350 0.005 0.000 0.191 85 E C 2.055 178.703 176.600 0.080 0.000 0.985 85 E CA 0.765 57.190 56.400 0.042 0.000 0.801 85 E CB -0.120 29.603 29.700 0.037 0.000 0.750 85 E HN 0.324 nan 8.360 nan 0.000 0.452 86 A N 1.801 124.681 122.820 0.100 0.000 1.892 86 A HA -0.217 4.106 4.320 0.005 0.000 0.218 86 A C 2.440 180.153 177.584 0.215 0.000 1.188 86 A CA 1.987 54.144 52.037 0.199 0.000 0.631 86 A CB -0.762 18.233 19.000 -0.008 0.000 0.822 86 A HN 0.307 nan 8.150 nan 0.000 0.447 87 A N -0.353 122.532 122.820 0.108 0.000 1.908 87 A HA -0.080 4.243 4.320 0.005 0.000 0.218 87 A C 2.186 179.814 177.584 0.074 0.000 1.181 87 A CA 1.616 53.708 52.037 0.091 0.000 0.627 87 A CB -0.638 18.392 19.000 0.050 0.000 0.818 87 A HN 0.501 nan 8.150 nan 0.000 0.445 88 L N -0.654 120.599 121.223 0.049 0.000 2.093 88 L HA -0.144 4.199 4.340 0.005 0.000 0.208 88 L C 2.506 179.375 176.870 -0.001 0.000 1.085 88 L CA 0.898 55.749 54.840 0.019 0.000 0.755 88 L CB -0.666 41.396 42.059 0.006 0.000 0.904 88 L HN 0.233 nan 8.230 nan 0.000 0.435 89 V N -0.019 119.894 119.914 -0.003 0.000 2.282 89 V HA -0.330 3.793 4.120 0.005 0.000 0.249 89 V C 2.182 178.201 176.094 -0.126 0.000 1.057 89 V CA 2.038 64.256 62.300 -0.137 0.000 1.032 89 V CB -0.502 31.208 31.823 -0.188 0.000 0.645 89 V HN 0.452 nan 8.190 nan 0.000 0.447 90 D N -0.827 119.617 120.400 0.072 0.000 2.117 90 D HA -0.188 4.455 4.640 0.005 0.000 0.197 90 D C 2.067 178.414 176.300 0.078 0.000 0.987 90 D CA 1.510 55.595 54.000 0.141 0.000 0.829 90 D CB -0.237 40.691 40.800 0.213 0.000 0.961 90 D HN 0.395 nan 8.370 nan 0.000 0.460 91 M N 0.399 120.029 119.600 0.051 0.000 2.108 91 M HA -0.175 4.308 4.480 0.005 0.000 0.261 91 M C 1.978 178.301 176.300 0.038 0.000 1.066 91 M CA 1.179 56.499 55.300 0.033 0.000 1.107 91 M CB 0.096 32.703 32.600 0.012 0.000 1.356 91 M HN -0.149 nan 8.290 nan 0.000 0.406 92 V N 0.830 120.760 119.914 0.027 0.000 2.295 92 V HA -0.297 3.826 4.120 0.005 0.000 0.246 92 V C 1.990 178.143 176.094 0.099 0.000 1.049 92 V CA 2.332 64.685 62.300 0.089 0.000 1.024 92 V CB -1.126 30.705 31.823 0.013 0.000 0.648 92 V HN 0.578 nan 8.190 nan 0.000 0.447 93 N N 0.195 118.900 118.700 0.008 0.000 2.120 93 N HA -0.181 4.562 4.740 0.005 0.000 0.188 93 N C 1.476 177.044 175.510 0.096 0.000 1.024 93 N CA 1.584 54.659 53.050 0.042 0.000 0.852 93 N CB -0.186 38.363 38.487 0.104 0.000 1.003 93 N HN 0.448 nan 8.380 nan 0.000 0.424 94 D N -0.825 119.635 120.400 0.099 0.000 2.117 94 D HA -0.076 4.567 4.640 0.005 0.000 0.197 94 D C 1.879 178.242 176.300 0.105 0.000 0.987 94 D CA 1.316 55.371 54.000 0.092 0.000 0.829 94 D CB -0.880 39.964 40.800 0.073 0.000 0.961 94 D HN 0.438 nan 8.370 nan 0.000 0.460 95 G N 0.676 109.557 108.800 0.134 0.000 2.418 95 G HA2 -0.212 3.751 3.960 0.005 0.000 0.217 95 G HA3 -0.212 3.751 3.960 0.005 0.000 0.217 95 G C 1.869 176.969 174.900 0.333 0.000 1.158 95 G CA 0.801 46.021 45.100 0.200 0.000 0.771 95 G HN 0.241 nan 8.290 nan 0.000 0.545 96 V N 1.027 121.098 119.914 0.262 0.000 2.332 96 V HA -0.189 3.934 4.120 0.005 0.000 0.248 96 V C 2.684 178.829 176.094 0.084 0.000 1.055 96 V CA 2.396 64.730 62.300 0.057 0.000 1.038 96 V CB -0.360 31.409 31.823 -0.091 0.000 0.651 96 V HN 0.535 nan 8.190 nan 0.000 0.450 97 E N 0.669 120.925 120.200 0.094 0.000 2.077 97 E HA -0.240 4.113 4.350 0.005 0.000 0.193 97 E C 1.755 178.422 176.600 0.111 0.000 0.989 97 E CA 1.840 58.294 56.400 0.091 0.000 0.800 97 E CB -0.395 29.352 29.700 0.078 0.000 0.746 97 E HN 0.590 nan 8.360 nan 0.000 0.452 98 D N -0.268 120.201 120.400 0.114 0.000 2.097 98 D HA -0.149 4.494 4.640 0.005 0.000 0.195 98 D C 1.846 178.233 176.300 0.145 0.000 0.989 98 D CA 1.055 55.122 54.000 0.112 0.000 0.827 98 D CB -0.334 40.519 40.800 0.089 0.000 0.966 98 D HN 0.238 nan 8.370 nan 0.000 0.456 99 L N 0.734 122.056 121.223 0.165 0.000 2.109 99 L HA -0.004 4.339 4.340 0.005 0.000 0.207 99 L C 2.209 179.253 176.870 0.291 0.000 1.086 99 L CA 1.405 56.367 54.840 0.203 0.000 0.760 99 L CB -0.395 41.759 42.059 0.159 0.000 0.910 99 L HN -0.147 nan 8.230 nan 0.000 0.437 100 R N -1.229 119.405 120.500 0.224 0.000 2.083 100 R HA -0.211 4.132 4.340 0.005 0.000 0.237 100 R C 2.382 178.858 176.300 0.293 0.000 1.137 100 R CA 2.142 58.388 56.100 0.244 0.000 0.951 100 R CB -0.726 29.660 30.300 0.145 0.000 0.851 100 R HN 0.518 nan 8.270 nan 0.000 0.434 101 C N 0.744 120.175 119.300 0.218 0.000 2.398 101 C HA -0.112 4.351 4.460 0.005 0.000 0.276 101 C C 2.445 177.576 174.990 0.235 0.000 1.222 101 C CA 1.078 60.213 59.018 0.196 0.000 1.746 101 C CB -0.710 27.112 27.740 0.137 0.000 2.039 101 C HN 0.535 nan 8.230 nan 0.000 0.470 102 K N -0.569 120.000 120.400 0.281 0.000 2.057 102 K HA -0.191 4.132 4.320 0.005 0.000 0.207 102 K C 1.951 178.800 176.600 0.416 0.000 1.049 102 K CA 1.772 58.269 56.287 0.351 0.000 0.931 102 K CB -0.443 32.285 32.500 0.380 0.000 0.714 102 K HN 0.682 nan 8.250 nan 0.000 0.440 103 Y N 1.720 122.214 120.300 0.323 0.000 2.128 103 Y HA -0.223 4.330 4.550 0.005 0.000 0.284 103 Y C 1.892 177.809 175.900 0.028 0.000 1.154 103 Y CA 1.444 59.600 58.100 0.094 0.000 1.149 103 Y CB -0.149 38.406 38.460 0.159 0.000 0.976 103 Y HN -0.066 nan 8.280 nan 0.000 0.505 104 I N -0.746 119.981 120.570 0.262 0.000 2.226 104 I HA -0.323 3.850 4.170 0.005 0.000 0.245 104 I C 2.815 179.043 176.117 0.185 0.000 1.100 104 I CA 1.628 63.081 61.300 0.256 0.000 1.374 104 I CB -0.638 37.557 38.000 0.325 0.000 1.057 104 I HN 0.275 nan 8.210 nan 0.000 0.413 105 S N 1.003 116.788 115.700 0.142 0.000 2.359 105 S HA -0.223 4.250 4.470 0.005 0.000 0.224 105 S C 2.052 176.677 174.600 0.041 0.000 1.035 105 S CA 1.641 59.907 58.200 0.110 0.000 1.018 105 S CB -0.405 62.863 63.200 0.114 0.000 0.876 105 S HN 0.344 nan 8.310 nan 0.000 0.448 106 L N 1.906 123.096 121.223 -0.055 0.000 1.970 106 L HA -0.077 4.266 4.340 0.005 0.000 0.212 106 L C 2.151 178.930 176.870 -0.152 0.000 1.071 106 L CA 1.926 56.660 54.840 -0.176 0.000 0.751 106 L CB -0.739 41.029 42.059 -0.485 0.000 0.889 106 L HN 0.322 nan 8.230 nan 0.000 0.432 107 I N -0.908 119.485 120.570 -0.294 0.000 2.151 107 I HA -0.335 3.838 4.170 0.005 0.000 0.243 107 I C 2.421 178.344 176.117 -0.324 0.000 1.080 107 I CA 1.940 63.021 61.300 -0.365 0.000 1.339 107 I CB -1.348 36.217 38.000 -0.726 0.000 1.039 107 I HN 0.347 nan 8.210 nan 0.000 0.409 108 Y N -0.414 119.832 120.300 -0.091 0.000 2.510 108 Y HA 0.026 4.579 4.550 0.006 0.000 0.273 108 Y C 2.381 178.262 175.900 -0.032 0.000 1.119 108 Y CA 0.634 58.696 58.100 -0.063 0.000 1.286 108 Y CB 0.017 38.446 38.460 -0.052 0.000 1.061 108 Y HN 0.037 nan 8.280 nan 0.000 0.542 109 T N -1.447 113.172 114.554 0.108 0.000 2.954 109 T HA 0.114 4.467 4.350 0.005 0.000 0.252 109 T C 0.751 175.481 174.700 0.050 0.000 0.983 109 T CA 0.192 62.340 62.100 0.079 0.000 0.941 109 T CB 0.152 69.068 68.868 0.080 0.000 1.141 109 T HN 0.254 nan 8.240 nan 0.000 0.500 110 N N -0.236 118.489 118.700 0.040 0.000 2.471 110 N HA 0.068 4.811 4.740 0.005 0.000 0.264 110 N C -0.108 175.409 175.510 0.012 0.000 1.493 110 N CA 0.055 53.121 53.050 0.026 0.000 0.932 110 N CB 0.354 38.853 38.487 0.019 0.000 1.405 110 N HN 0.154 nan 8.380 nan 0.000 0.505 111 Y N 1.456 121.698 120.300 -0.096 0.000 2.145 111 Y HA -0.126 4.426 4.550 0.004 0.000 0.286 111 Y C 1.880 177.730 175.900 -0.083 0.000 1.145 111 Y CA 2.006 60.028 58.100 -0.131 0.000 1.148 111 Y CB 0.401 38.760 38.460 -0.169 0.000 0.981 111 Y HN 0.197 nan 8.280 nan 0.000 0.507 112 E N 0.069 120.334 120.200 0.108 0.000 2.028 112 E HA -0.100 4.253 4.350 0.005 0.000 0.190 112 E C 2.340 178.926 176.600 -0.023 0.000 0.984 112 E CA 1.394 57.828 56.400 0.055 0.000 0.800 112 E CB -0.654 29.093 29.700 0.078 0.000 0.758 112 E HN 0.491 nan 8.360 nan 0.000 0.448 113 A N 0.303 123.117 122.820 -0.010 0.000 1.930 113 A HA -0.012 4.311 4.320 0.005 0.000 0.217 113 A C 2.300 179.866 177.584 -0.030 0.000 1.175 113 A CA 1.685 53.714 52.037 -0.014 0.000 0.627 113 A CB -0.851 18.150 19.000 0.002 0.000 0.815 113 A HN 0.330 nan 8.150 nan 0.000 0.443 114 G N -0.916 107.852 108.800 -0.053 0.000 2.744 114 G HA2 -0.031 3.932 3.960 0.005 0.000 0.211 114 G HA3 -0.031 3.932 3.960 0.005 0.000 0.211 114 G C 1.444 176.304 174.900 -0.068 0.000 1.146 114 G CA 0.760 45.834 45.100 -0.042 0.000 0.787 114 G HN 0.553 nan 8.290 nan 0.000 0.534 115 K N 0.565 120.846 120.400 -0.198 0.000 2.097 115 K HA -0.118 4.205 4.320 0.005 0.000 0.206 115 K C 1.741 178.306 176.600 -0.058 0.000 1.049 115 K CA 1.642 57.779 56.287 -0.249 0.000 0.933 115 K CB -0.048 32.131 32.500 -0.535 0.000 0.717 115 K HN 0.086 nan 8.250 nan 0.000 0.442 116 D N 0.920 121.294 120.400 -0.043 0.000 2.097 116 D HA -0.136 4.507 4.640 0.005 0.000 0.197 116 D C 1.506 177.825 176.300 0.032 0.000 0.984 116 D CA 1.238 55.238 54.000 -0.000 0.000 0.826 116 D CB -0.247 40.549 40.800 -0.007 0.000 0.973 116 D HN 0.240 nan 8.370 nan 0.000 0.460 117 D N -0.753 119.668 120.400 0.035 0.000 2.117 117 D HA -0.161 4.482 4.640 0.005 0.000 0.197 117 D C 1.847 178.188 176.300 0.070 0.000 0.987 117 D CA 0.608 54.634 54.000 0.042 0.000 0.829 117 D CB -0.438 40.384 40.800 0.037 0.000 0.961 117 D HN 0.262 nan 8.370 nan 0.000 0.460 118 Y N 1.413 121.704 120.300 -0.015 0.000 2.128 118 Y HA -0.243 4.310 4.550 0.004 0.000 0.284 118 Y C 2.251 178.177 175.900 0.042 0.000 1.154 118 Y CA 1.294 59.403 58.100 0.014 0.000 1.149 118 Y CB -0.319 38.137 38.460 -0.008 0.000 0.976 118 Y HN -0.196 nan 8.280 nan 0.000 0.505 119 V N 0.836 120.895 119.914 0.241 0.000 2.427 119 V HA -0.277 3.846 4.120 0.005 0.000 0.248 119 V C 2.423 178.565 176.094 0.080 0.000 1.051 119 V CA 2.156 64.565 62.300 0.181 0.000 1.048 119 V CB -0.641 31.270 31.823 0.147 0.000 0.666 119 V HN 0.340 nan 8.190 nan 0.000 0.456 120 K N 0.499 120.928 120.400 0.048 0.000 2.103 120 K HA -0.175 4.148 4.320 0.005 0.000 0.207 120 K C 2.008 178.608 176.600 -0.001 0.000 1.048 120 K CA 1.717 58.018 56.287 0.023 0.000 0.930 120 K CB -0.215 32.294 32.500 0.016 0.000 0.716 120 K HN 0.456 nan 8.250 nan 0.000 0.444 121 A N 1.256 124.052 122.820 -0.041 0.000 2.123 121 A HA 0.006 4.329 4.320 0.005 0.000 0.214 121 A C 1.966 179.489 177.584 -0.102 0.000 1.152 121 A CA 0.216 52.206 52.037 -0.080 0.000 0.728 121 A CB -0.287 18.640 19.000 -0.123 0.000 0.814 121 A HN 0.343 nan 8.150 nan 0.000 0.464 122 L N 0.069 121.233 121.223 -0.097 0.000 2.013 122 L HA -0.154 4.189 4.340 0.005 0.000 0.212 122 L C -0.557 176.325 176.870 0.020 0.000 1.073 122 L CA 2.164 56.965 54.840 -0.066 0.000 0.753 122 L CB -1.156 40.937 42.059 0.057 0.000 0.890 122 L HN 0.247 nan 8.230 nan 0.000 0.432 123 P HA -0.148 nan 4.420 nan 0.000 0.216 123 P C 1.431 178.828 177.300 0.162 0.000 1.153 123 P CA 1.765 65.022 63.100 0.262 0.000 0.858 123 P CB -0.306 31.533 31.700 0.231 0.000 0.789 124 G N -0.499 108.334 108.800 0.056 0.000 2.470 124 G HA2 -0.224 3.739 3.960 0.005 0.000 0.220 124 G HA3 -0.224 3.739 3.960 0.005 0.000 0.220 124 G C 1.502 176.361 174.900 -0.068 0.000 1.121 124 G CA 0.484 45.583 45.100 -0.002 0.000 0.766 124 G HN 0.239 nan 8.290 nan 0.000 0.553 125 Q N -0.296 119.453 119.800 -0.084 0.000 2.269 125 Q HA 0.210 4.553 4.340 0.005 0.000 0.201 125 Q C 2.570 178.506 176.000 -0.107 0.000 0.946 125 Q CA 0.401 56.142 55.803 -0.104 0.000 0.877 125 Q CB 0.016 28.685 28.738 -0.115 0.000 0.963 125 Q HN 0.499 nan 8.270 nan 0.000 0.472 126 L N 0.058 121.182 121.223 -0.164 0.000 2.249 126 L HA 0.002 4.345 4.340 0.005 0.000 0.207 126 L C 2.239 178.816 176.870 -0.488 0.000 1.090 126 L CA 0.375 55.049 54.840 -0.277 0.000 0.802 126 L CB -0.180 41.575 42.059 -0.507 0.000 0.947 126 L HN 0.069 nan 8.230 nan 0.000 0.453 127 K N 0.441 120.575 120.400 -0.443 0.000 2.089 127 K HA -0.208 4.115 4.320 0.005 0.000 0.210 127 K C -0.426 176.004 176.600 -0.284 0.000 1.048 127 K CA 1.738 57.848 56.287 -0.295 0.000 0.926 127 K CB -1.138 31.350 32.500 -0.019 0.000 0.714 127 K HN 0.277 nan 8.250 nan 0.000 0.448 128 P HA -0.146 nan 4.420 nan 0.000 0.216 128 P C 1.022 178.003 177.300 -0.531 0.000 1.150 128 P CA 1.303 64.109 63.100 -0.491 0.000 0.837 128 P CB -0.060 31.225 31.700 -0.692 0.000 0.786 129 F N -0.107 119.703 119.950 -0.234 0.000 2.186 129 F HA -0.087 4.442 4.527 0.004 0.000 0.299 129 F C 2.490 178.133 175.800 -0.263 0.000 1.090 129 F CA 1.082 58.930 58.000 -0.253 0.000 1.307 129 F CB -1.344 37.489 39.000 -0.277 0.000 1.019 129 F HN -0.050 nan 8.300 nan 0.000 0.489 130 E N 0.443 120.562 120.200 -0.135 0.000 2.058 130 E HA -0.170 4.183 4.350 0.005 0.000 0.194 130 E C 2.093 178.651 176.600 -0.070 0.000 0.997 130 E CA 2.222 58.563 56.400 -0.098 0.000 0.801 130 E CB -0.544 29.125 29.700 -0.052 0.000 0.746 130 E HN 0.239 nan 8.360 nan 0.000 0.450 131 T N 0.950 115.448 114.554 -0.094 0.000 2.684 131 T HA -0.165 4.188 4.350 0.005 0.000 0.267 131 T C 1.841 176.490 174.700 -0.085 0.000 1.036 131 T CA 1.526 63.577 62.100 -0.081 0.000 1.148 131 T CB -0.338 68.470 68.868 -0.100 0.000 0.863 131 T HN 0.126 nan 8.240 nan 0.000 0.436 132 L N 0.093 121.251 121.223 -0.108 0.000 2.017 132 L HA -0.091 4.252 4.340 0.005 0.000 0.208 132 L C 2.462 179.283 176.870 -0.082 0.000 1.073 132 L CA 0.725 55.512 54.840 -0.089 0.000 0.745 132 L CB -0.549 41.461 42.059 -0.082 0.000 0.894 132 L HN 0.204 nan 8.230 nan 0.000 0.432 133 L N 0.065 121.224 121.223 -0.107 0.000 2.012 133 L HA -0.239 4.104 4.340 0.005 0.000 0.210 133 L C 2.965 179.796 176.870 -0.066 0.000 1.073 133 L CA 2.264 57.035 54.840 -0.116 0.000 0.748 133 L CB -1.183 40.780 42.059 -0.161 0.000 0.891 133 L HN 0.436 nan 8.230 nan 0.000 0.431 134 S N -1.334 114.336 115.700 -0.051 0.000 2.419 134 S HA -0.256 4.217 4.470 0.005 0.000 0.235 134 S C 1.708 176.291 174.600 -0.029 0.000 1.019 134 S CA 1.317 59.499 58.200 -0.030 0.000 0.982 134 S CB -0.422 62.766 63.200 -0.020 0.000 0.789 134 S HN 0.638 nan 8.310 nan 0.000 0.490 135 Q N 0.579 120.358 119.800 -0.035 0.000 2.360 135 Q HA 0.295 4.638 4.340 0.005 0.000 0.202 135 Q C -0.167 175.819 176.000 -0.023 0.000 0.915 135 Q CA -0.029 55.757 55.803 -0.028 0.000 0.943 135 Q CB 0.113 28.831 28.738 -0.033 0.000 1.064 135 Q HN 0.563 nan 8.270 nan 0.000 0.511 136 N N 0.744 119.429 118.700 -0.025 0.000 2.623 136 N HA 0.067 4.810 4.740 0.005 0.000 0.256 136 N C -1.253 174.250 175.510 -0.013 0.000 1.045 136 N CA -0.192 52.849 53.050 -0.014 0.000 0.863 136 N CB 0.399 38.880 38.487 -0.011 0.000 1.182 136 N HN -0.027 nan 8.380 nan 0.000 0.523 137 Q N 2.166 121.962 119.800 -0.008 0.000 2.416 137 Q HA -0.213 4.130 4.340 0.005 0.000 0.319 137 Q C 0.787 176.777 176.000 -0.018 0.000 1.318 137 Q CA 0.888 56.685 55.803 -0.009 0.000 0.915 137 Q CB -1.851 26.885 28.738 -0.004 0.000 1.184 137 Q HN 0.977 nan 8.270 nan 0.000 0.444 138 G N -1.473 107.316 108.800 -0.018 0.000 2.187 138 G HA2 -0.171 3.792 3.960 0.005 0.000 0.261 138 G HA3 -0.171 3.792 3.960 0.005 0.000 0.261 138 G C 0.795 175.681 174.900 -0.023 0.000 1.000 138 G CA 0.700 45.789 45.100 -0.018 0.000 0.718 138 G HN 1.719 nan 8.290 nan 0.000 0.519 139 G N -0.997 107.784 108.800 -0.033 0.000 2.153 139 G HA2 -0.315 3.648 3.960 0.005 0.000 0.252 139 G HA3 -0.315 3.648 3.960 0.005 0.000 0.252 139 G C 1.079 175.955 174.900 -0.040 0.000 0.994 139 G CA 1.330 46.405 45.100 -0.043 0.000 0.698 139 G HN 0.822 nan 8.290 nan 0.000 0.521 140 K N -0.115 120.254 120.400 -0.051 0.000 2.418 140 K HA 0.054 4.377 4.320 0.005 0.000 0.195 140 K C 2.208 178.716 176.600 -0.153 0.000 1.035 140 K CA 1.585 57.827 56.287 -0.074 0.000 1.003 140 K CB 0.131 32.597 32.500 -0.057 0.000 0.793 140 K HN 0.714 nan 8.250 nan 0.000 0.494 141 T N -1.977 112.467 114.554 -0.183 0.000 2.709 141 T HA 0.295 4.648 4.350 0.005 0.000 0.174 141 T C 0.421 174.723 174.700 -0.664 0.000 0.774 141 T CA -0.335 61.517 62.100 -0.413 0.000 1.309 141 T CB -0.076 68.708 68.868 -0.140 0.000 2.586 141 T HN -0.121 nan 8.240 nan 0.000 0.401 142 F N -0.778 119.211 119.950 0.065 0.000 2.661 142 F HA 0.659 5.189 4.527 0.005 0.000 0.347 142 F C 1.146 176.968 175.800 0.037 0.000 1.086 142 F CA -1.464 56.598 58.000 0.105 0.000 1.016 142 F CB 0.968 39.978 39.000 0.016 0.000 1.368 142 F HN 0.181 nan 8.300 nan 0.000 0.505 143 I N 0.517 121.217 120.570 0.217 0.000 2.394 143 I HA 0.010 4.183 4.170 0.005 0.000 0.251 143 I C -0.029 176.089 176.117 0.001 0.000 1.136 143 I CA 1.319 62.602 61.300 -0.028 0.000 1.425 143 I CB 0.020 37.963 38.000 -0.095 0.000 1.079 143 I HN 0.093 nan 8.210 nan 0.000 0.425 144 V N 0.894 120.834 119.914 0.044 0.000 2.623 144 V HA 0.723 4.846 4.120 0.005 0.000 0.304 144 V C 0.327 176.458 176.094 0.062 0.000 1.054 144 V CA -0.373 61.941 62.300 0.024 0.000 0.882 144 V CB 0.559 32.370 31.823 -0.019 0.000 1.002 144 V HN 0.574 nan 8.190 nan 0.000 0.424 145 G N 4.770 113.608 108.800 0.063 0.000 2.645 145 G HA2 -0.180 3.783 3.960 0.005 0.000 0.246 145 G HA3 -0.180 3.783 3.960 0.005 0.000 0.246 145 G C 0.023 175.014 174.900 0.151 0.000 1.322 145 G CA 0.445 45.590 45.100 0.075 0.000 0.898 145 G HN 1.185 nan 8.290 nan 0.000 0.573 146 D N -0.185 120.303 120.400 0.147 0.000 2.501 146 D HA 0.244 4.887 4.640 0.005 0.000 0.224 146 D C 0.671 177.146 176.300 0.291 0.000 1.202 146 D CA 0.350 54.503 54.000 0.255 0.000 0.829 146 D CB 0.171 41.059 40.800 0.148 0.000 1.023 146 D HN 0.717 nan 8.370 nan 0.000 0.499 147 Q N 0.069 119.896 119.800 0.046 0.000 2.413 147 Q HA 0.436 4.779 4.340 0.005 0.000 0.276 147 Q C -0.468 175.013 176.000 -0.866 0.000 1.099 147 Q CA -1.134 54.466 55.803 -0.337 0.000 0.814 147 Q CB 2.948 31.584 28.738 -0.171 0.000 1.379 147 Q HN 0.158 nan 8.270 nan 0.000 0.436 148 I N 1.658 121.381 120.570 -1.411 0.000 2.754 148 I HA 0.008 4.181 4.170 0.005 0.000 0.285 148 I C -0.087 175.745 176.117 -0.476 0.000 1.166 148 I CA 0.672 61.256 61.300 -1.193 0.000 1.417 148 I CB 0.545 37.983 38.000 -0.938 0.000 1.382 148 I HN 0.770 nan 8.210 nan 0.000 0.588 149 S N 5.111 120.600 115.700 -0.352 0.000 2.709 149 S HA 0.356 4.829 4.470 0.005 0.000 0.302 149 S C 0.577 175.087 174.600 -0.149 0.000 1.127 149 S CA -0.679 57.386 58.200 -0.225 0.000 0.905 149 S CB 1.144 64.149 63.200 -0.326 0.000 1.151 149 S HN 0.639 nan 8.310 nan 0.000 0.510 150 F N 0.157 120.056 119.950 -0.085 0.000 2.202 150 F HA 0.173 4.703 4.527 0.005 0.000 0.301 150 F C 2.212 177.993 175.800 -0.031 0.000 1.082 150 F CA 0.818 58.804 58.000 -0.023 0.000 1.313 150 F CB -1.112 37.773 39.000 -0.192 0.000 1.024 150 F HN 0.635 nan 8.300 nan 0.000 0.495 151 A N 0.711 123.061 122.820 -0.783 0.000 1.972 151 A HA -0.166 4.157 4.320 0.005 0.000 0.219 151 A C 2.030 179.492 177.584 -0.203 0.000 1.169 151 A CA 1.784 53.537 52.037 -0.475 0.000 0.635 151 A CB -0.968 17.693 19.000 -0.565 0.000 0.810 151 A HN 0.501 nan 8.150 nan 0.000 0.446 152 D N -1.103 119.178 120.400 -0.198 0.000 2.117 152 D HA -0.161 4.482 4.640 0.005 0.000 0.197 152 D C 1.667 177.870 176.300 -0.162 0.000 0.987 152 D CA 1.519 55.451 54.000 -0.114 0.000 0.829 152 D CB -0.279 40.392 40.800 -0.215 0.000 0.961 152 D HN 0.620 nan 8.370 nan 0.000 0.460 153 Y N 1.124 121.392 120.300 -0.053 0.000 2.181 153 Y HA -0.154 4.399 4.550 0.005 0.000 0.288 153 Y C 2.309 178.180 175.900 -0.049 0.000 1.146 153 Y CA 0.867 58.931 58.100 -0.061 0.000 1.164 153 Y CB -0.606 37.801 38.460 -0.088 0.000 0.982 153 Y HN -0.053 nan 8.280 nan 0.000 0.515 154 N N 0.486 119.243 118.700 0.095 0.000 2.106 154 N HA -0.152 4.591 4.740 0.005 0.000 0.188 154 N C 1.803 177.289 175.510 -0.041 0.000 1.029 154 N CA 0.991 54.058 53.050 0.028 0.000 0.848 154 N CB -0.485 38.023 38.487 0.036 0.000 1.007 154 N HN 0.299 nan 8.380 nan 0.000 0.423 155 L N 0.334 121.504 121.223 -0.088 0.000 2.046 155 L HA -0.024 4.319 4.340 0.005 0.000 0.208 155 L C 2.104 178.936 176.870 -0.065 0.000 1.077 155 L CA 1.293 56.024 54.840 -0.183 0.000 0.747 155 L CB -1.023 40.895 42.059 -0.236 0.000 0.896 155 L HN 0.256 nan 8.230 nan 0.000 0.432 156 L N -0.037 121.199 121.223 0.022 0.000 1.989 156 L HA -0.256 4.087 4.340 0.005 0.000 0.211 156 L C 2.204 179.087 176.870 0.023 0.000 1.071 156 L CA 2.397 57.247 54.840 0.017 0.000 0.749 156 L CB -1.121 40.901 42.059 -0.060 0.000 0.890 156 L HN 0.521 nan 8.230 nan 0.000 0.431 157 D N -1.012 119.411 120.400 0.037 0.000 2.116 157 D HA -0.270 4.373 4.640 0.005 0.000 0.193 157 D C 2.175 178.482 176.300 0.012 0.000 0.998 157 D CA 1.734 55.767 54.000 0.054 0.000 0.836 157 D CB -0.235 40.603 40.800 0.063 0.000 0.951 157 D HN 0.319 nan 8.370 nan 0.000 0.449 158 L N 0.060 121.267 121.223 -0.026 0.000 2.012 158 L HA -0.111 4.232 4.340 0.005 0.000 0.210 158 L C 2.226 179.140 176.870 0.074 0.000 1.073 158 L CA 1.530 56.360 54.840 -0.017 0.000 0.748 158 L CB -0.486 41.501 42.059 -0.120 0.000 0.891 158 L HN 0.211 nan 8.230 nan 0.000 0.431 159 L N -1.506 119.720 121.223 0.004 0.000 2.017 159 L HA -0.238 4.105 4.340 0.005 0.000 0.208 159 L C 2.504 179.432 176.870 0.097 0.000 1.073 159 L CA 1.267 56.136 54.840 0.047 0.000 0.745 159 L CB -0.640 41.437 42.059 0.030 0.000 0.894 159 L HN 0.287 nan 8.230 nan 0.000 0.432 160 L N 0.222 121.490 121.223 0.076 0.000 2.042 160 L HA -0.235 4.108 4.340 0.005 0.000 0.210 160 L C 2.587 179.503 176.870 0.076 0.000 1.076 160 L CA 1.568 56.461 54.840 0.088 0.000 0.749 160 L CB -0.589 41.535 42.059 0.108 0.000 0.893 160 L HN 0.367 nan 8.230 nan 0.000 0.432 161 I N -3.334 117.247 120.570 0.018 0.000 2.546 161 I HA -0.228 3.945 4.170 0.005 0.000 0.255 161 I C 2.171 178.238 176.117 -0.083 0.000 1.163 161 I CA 1.459 62.712 61.300 -0.078 0.000 1.457 161 I CB -0.651 37.168 38.000 -0.302 0.000 1.092 161 I HN 0.205 nan 8.210 nan 0.000 0.434 162 H N 1.343 120.418 119.070 0.008 0.000 2.462 162 H HA 0.016 4.575 4.556 0.005 0.000 0.292 162 H C 2.071 177.473 175.328 0.124 0.000 1.049 162 H CA 1.555 57.668 56.048 0.109 0.000 1.334 162 H CB 0.103 29.927 29.762 0.103 0.000 1.404 162 H HN 0.460 nan 8.280 nan 0.000 0.544 163 E N -0.102 120.208 120.200 0.183 0.000 2.152 163 E HA -0.111 4.242 4.350 0.005 0.000 0.192 163 E C 2.115 178.783 176.600 0.114 0.000 0.983 163 E CA 0.979 57.464 56.400 0.142 0.000 0.818 163 E CB 0.169 29.939 29.700 0.116 0.000 0.758 163 E HN 0.240 nan 8.360 nan 0.000 0.467 164 V N 1.498 121.470 119.914 0.098 0.000 2.295 164 V HA -0.249 3.874 4.120 0.005 0.000 0.246 164 V C 2.336 178.488 176.094 0.097 0.000 1.049 164 V CA 1.456 63.806 62.300 0.083 0.000 1.024 164 V CB -0.406 31.457 31.823 0.065 0.000 0.648 164 V HN 0.226 nan 8.190 nan 0.000 0.447 165 L N 0.451 121.744 121.223 0.117 0.000 2.046 165 L HA 0.117 4.460 4.340 0.005 0.000 0.208 165 L C 1.321 178.269 176.870 0.130 0.000 1.077 165 L CA 2.198 57.115 54.840 0.129 0.000 0.747 165 L CB -0.354 41.784 42.059 0.132 0.000 0.896 165 L HN 0.248 nan 8.230 nan 0.000 0.432 166 A N -0.465 122.450 122.820 0.157 0.000 3.082 166 A HA 0.582 4.905 4.320 0.005 0.000 0.328 166 A C -2.554 175.111 177.584 0.134 0.000 1.089 166 A CA -1.160 50.969 52.037 0.153 0.000 0.802 166 A CB -0.374 18.751 19.000 0.208 0.000 1.138 166 A HN 0.105 nan 8.150 nan 0.000 0.474 167 P HA 0.252 nan 4.420 nan 0.000 0.264 167 P C 1.205 178.556 177.300 0.084 0.000 1.183 167 P CA 2.220 65.373 63.100 0.088 0.000 0.763 167 P CB 0.715 32.456 31.700 0.068 0.000 0.807 168 G N 2.189 111.040 108.800 0.085 0.000 2.176 168 G HA2 -0.354 3.609 3.960 0.005 0.000 0.253 168 G HA3 -0.354 3.609 3.960 0.005 0.000 0.253 168 G C 1.076 176.034 174.900 0.097 0.000 0.979 168 G CA 0.170 45.315 45.100 0.075 0.000 0.641 168 G HN 0.717 nan 8.290 nan 0.000 0.530 169 C N -1.023 118.359 119.300 0.137 0.000 2.437 169 C HA 0.443 4.906 4.460 0.005 0.000 0.283 169 C C 2.181 177.329 174.990 0.262 0.000 1.424 169 C CA 1.008 60.137 59.018 0.185 0.000 1.782 169 C CB -0.808 27.060 27.740 0.213 0.000 1.833 169 C HN 0.258 nan 8.230 nan 0.000 0.532 170 L N 1.249 122.608 121.223 0.227 0.000 2.607 170 L HA 0.191 4.534 4.340 0.005 0.000 0.228 170 L C 1.789 178.772 176.870 0.188 0.000 1.123 170 L CA 1.053 56.070 54.840 0.295 0.000 0.890 170 L CB -0.939 41.244 42.059 0.208 0.000 1.103 170 L HN 0.254 nan 8.230 nan 0.000 0.468 171 D N 0.493 120.942 120.400 0.081 0.000 2.144 171 D HA -0.094 4.549 4.640 0.005 0.000 0.199 171 D C 2.069 178.323 176.300 -0.077 0.000 0.984 171 D CA 1.359 55.366 54.000 0.011 0.000 0.834 171 D CB 0.230 41.029 40.800 -0.001 0.000 0.955 171 D HN 0.272 nan 8.370 nan 0.000 0.465 172 A N -0.360 122.319 122.820 -0.235 0.000 2.235 172 A HA 0.017 4.340 4.320 0.005 0.000 0.208 172 A C 0.149 177.400 177.584 -0.556 0.000 1.172 172 A CA 0.132 51.893 52.037 -0.461 0.000 0.786 172 A CB -0.351 18.228 19.000 -0.702 0.000 0.804 172 A HN 0.040 nan 8.150 nan 0.000 0.479 173 F N 0.136 120.093 119.950 0.013 0.000 2.363 173 F HA 0.322 4.852 4.527 0.005 0.000 0.366 173 F C -1.614 174.193 175.800 0.012 0.000 1.083 173 F CA -2.589 55.417 58.000 0.010 0.000 1.176 173 F CB 1.310 40.320 39.000 0.017 0.000 1.432 173 F HN 0.032 nan 8.300 nan 0.000 0.482 174 P HA -0.178 nan 4.420 nan 0.000 0.217 174 P C 1.705 179.057 177.300 0.086 0.000 1.150 174 P CA 1.142 64.291 63.100 0.081 0.000 0.832 174 P CB 0.676 32.402 31.700 0.042 0.000 0.787 175 L N -0.726 120.549 121.223 0.087 0.000 2.027 175 L HA -0.079 4.264 4.340 0.005 0.000 0.206 175 L C 2.853 179.767 176.870 0.072 0.000 1.074 175 L CA 1.488 56.361 54.840 0.054 0.000 0.745 175 L CB -1.964 40.103 42.059 0.014 0.000 0.898 175 L HN -0.100 nan 8.230 nan 0.000 0.433 176 L N -1.418 119.852 121.223 0.079 0.000 2.042 176 L HA -0.245 4.098 4.340 0.005 0.000 0.210 176 L C 2.564 179.531 176.870 0.162 0.000 1.076 176 L CA 1.197 56.091 54.840 0.090 0.000 0.749 176 L CB -0.649 41.439 42.059 0.047 0.000 0.893 176 L HN 0.219 nan 8.230 nan 0.000 0.432 177 S N -0.112 115.676 115.700 0.147 0.000 2.359 177 S HA -0.245 4.228 4.470 0.005 0.000 0.223 177 S C 2.160 176.816 174.600 0.094 0.000 1.039 177 S CA 1.484 59.755 58.200 0.117 0.000 1.042 177 S CB -0.378 62.881 63.200 0.098 0.000 0.915 177 S HN 0.526 nan 8.310 nan 0.000 0.439 178 A N 0.161 123.033 122.820 0.087 0.000 1.930 178 A HA -0.092 4.231 4.320 0.005 0.000 0.217 178 A C 1.947 179.573 177.584 0.071 0.000 1.175 178 A CA 1.547 53.620 52.037 0.059 0.000 0.627 178 A CB -0.898 18.127 19.000 0.042 0.000 0.815 178 A HN 0.626 nan 8.150 nan 0.000 0.443 179 Y N 0.687 120.960 120.300 -0.044 0.000 2.145 179 Y HA -0.195 4.357 4.550 0.005 0.000 0.286 179 Y C 2.270 178.134 175.900 -0.059 0.000 1.145 179 Y CA 2.054 60.110 58.100 -0.074 0.000 1.148 179 Y CB -0.401 38.017 38.460 -0.070 0.000 0.981 179 Y HN 0.058 nan 8.280 nan 0.000 0.507 180 V N 0.444 120.380 119.914 0.037 0.000 2.287 180 V HA -0.320 3.803 4.120 0.005 0.000 0.248 180 V C 2.631 178.674 176.094 -0.085 0.000 1.053 180 V CA 2.076 64.341 62.300 -0.059 0.000 1.027 180 V CB -1.630 30.220 31.823 0.045 0.000 0.646 180 V HN 0.660 nan 8.190 nan 0.000 0.447 181 G N -0.715 108.064 108.800 -0.036 0.000 2.418 181 G HA2 -0.292 3.671 3.960 0.005 0.000 0.217 181 G HA3 -0.292 3.671 3.960 0.005 0.000 0.217 181 G C 1.736 176.595 174.900 -0.068 0.000 1.158 181 G CA 0.982 46.061 45.100 -0.036 0.000 0.771 181 G HN 0.452 nan 8.290 nan 0.000 0.545 182 R N -0.193 120.248 120.500 -0.100 0.000 2.062 182 R HA 0.152 4.495 4.340 0.005 0.000 0.229 182 R C 2.576 178.781 176.300 -0.158 0.000 1.128 182 R CA 0.751 56.777 56.100 -0.123 0.000 0.960 182 R CB -0.337 29.878 30.300 -0.141 0.000 0.855 182 R HN 0.344 nan 8.270 nan 0.000 0.432 183 L N 0.208 121.274 121.223 -0.260 0.000 2.046 183 L HA -0.126 4.217 4.340 0.005 0.000 0.208 183 L C 2.352 179.144 176.870 -0.131 0.000 1.077 183 L CA 1.313 56.006 54.840 -0.246 0.000 0.747 183 L CB -0.434 41.356 42.059 -0.449 0.000 0.896 183 L HN 0.241 nan 8.230 nan 0.000 0.432 184 S N -0.038 115.590 115.700 -0.120 0.000 2.442 184 S HA -0.096 4.377 4.470 0.005 0.000 0.236 184 S C 1.935 176.513 174.600 -0.037 0.000 1.007 184 S CA 1.087 59.247 58.200 -0.065 0.000 0.965 184 S CB -0.111 63.055 63.200 -0.056 0.000 0.773 184 S HN 0.497 nan 8.310 nan 0.000 0.504 185 A N 1.072 123.868 122.820 -0.041 0.000 2.178 185 A HA 0.181 4.504 4.320 0.005 0.000 0.211 185 A C 0.847 178.427 177.584 -0.006 0.000 1.157 185 A CA -0.183 51.841 52.037 -0.021 0.000 0.780 185 A CB -0.056 18.928 19.000 -0.026 0.000 0.828 185 A HN 0.354 nan 8.150 nan 0.000 0.476 186 R N 0.617 121.115 120.500 -0.003 0.000 2.504 186 R HA 0.091 4.434 4.340 0.005 0.000 0.291 186 R C -1.820 174.502 176.300 0.037 0.000 0.974 186 R CA -0.909 55.206 56.100 0.024 0.000 1.077 186 R CB 0.074 30.400 30.300 0.044 0.000 0.926 186 R HN 0.168 nan 8.270 nan 0.000 0.407 187 P HA -0.216 nan 4.420 nan 0.000 0.215 187 P C 0.457 177.790 177.300 0.055 0.000 1.157 187 P CA 1.418 64.542 63.100 0.039 0.000 0.874 187 P CB 0.215 31.936 31.700 0.036 0.000 0.790 188 K N -0.804 119.635 120.400 0.065 0.000 2.097 188 K HA -0.082 4.241 4.320 0.005 0.000 0.206 188 K C 2.160 178.829 176.600 0.115 0.000 1.049 188 K CA 0.957 57.294 56.287 0.084 0.000 0.933 188 K CB -0.757 31.787 32.500 0.073 0.000 0.717 188 K HN 0.146 nan 8.250 nan 0.000 0.442 189 L N 1.393 122.678 121.223 0.102 0.000 2.027 189 L HA -0.216 4.127 4.340 0.005 0.000 0.206 189 L C 2.619 179.551 176.870 0.103 0.000 1.074 189 L CA 1.423 56.337 54.840 0.124 0.000 0.745 189 L CB -0.253 41.865 42.059 0.099 0.000 0.898 189 L HN 0.182 nan 8.230 nan 0.000 0.433 190 K N -0.105 120.328 120.400 0.055 0.000 2.020 190 K HA -0.252 4.071 4.320 0.005 0.000 0.212 190 K C 1.988 178.605 176.600 0.029 0.000 1.050 190 K CA 1.711 58.011 56.287 0.022 0.000 0.929 190 K CB -0.173 32.337 32.500 0.017 0.000 0.714 190 K HN 0.368 nan 8.250 nan 0.000 0.443 191 A N 0.672 123.529 122.820 0.062 0.000 1.883 191 A HA -0.195 4.128 4.320 0.005 0.000 0.217 191 A C 2.047 179.688 177.584 0.096 0.000 1.186 191 A CA 1.661 53.740 52.037 0.071 0.000 0.624 191 A CB -0.874 18.178 19.000 0.086 0.000 0.822 191 A HN 0.573 nan 8.150 nan 0.000 0.444 192 F N 0.440 120.388 119.950 -0.003 0.000 2.146 192 F HA -0.051 4.478 4.527 0.004 0.000 0.298 192 F C 1.819 177.575 175.800 -0.074 0.000 1.096 192 F CA 1.516 59.520 58.000 0.007 0.000 1.275 192 F CB -0.256 38.771 39.000 0.045 0.000 1.008 192 F HN 0.120 nan 8.300 nan 0.000 0.480 193 L N -0.020 121.052 121.223 -0.253 0.000 2.191 193 L HA -0.140 4.203 4.340 0.005 0.000 0.212 193 L C 2.490 179.206 176.870 -0.256 0.000 1.103 193 L CA 1.019 55.528 54.840 -0.552 0.000 0.769 193 L CB -0.931 40.901 42.059 -0.378 0.000 0.908 193 L HN 0.284 nan 8.230 nan 0.000 0.438 194 A N -0.701 122.045 122.820 -0.124 0.000 2.195 194 A HA 0.057 4.380 4.320 0.005 0.000 0.210 194 A C 1.330 178.892 177.584 -0.036 0.000 1.165 194 A CA 0.347 52.358 52.037 -0.042 0.000 0.806 194 A CB -0.201 18.789 19.000 -0.017 0.000 0.847 194 A HN 0.401 nan 8.150 nan 0.000 0.482 195 S N -0.307 115.341 115.700 -0.086 0.000 2.592 195 S HA 0.334 4.807 4.470 0.005 0.000 0.271 195 S C -1.733 172.840 174.600 -0.045 0.000 1.326 195 S CA -0.848 57.315 58.200 -0.062 0.000 1.024 195 S CB 0.875 64.032 63.200 -0.071 0.000 0.921 195 S HN 0.048 nan 8.310 nan 0.000 0.527 196 P HA -0.140 nan 4.420 nan 0.000 0.218 196 P C 1.443 178.734 177.300 -0.016 0.000 1.148 196 P CA 1.440 64.532 63.100 -0.013 0.000 0.822 196 P CB -0.106 31.590 31.700 -0.008 0.000 0.784 197 E N -1.537 118.654 120.200 -0.015 0.000 2.265 197 E HA -0.237 4.116 4.350 0.005 0.000 0.196 197 E C 1.648 178.256 176.600 0.014 0.000 0.996 197 E CA 0.884 57.296 56.400 0.020 0.000 0.832 197 E CB -0.654 29.087 29.700 0.067 0.000 0.756 197 E HN 0.290 nan 8.360 nan 0.000 0.491 198 Y N 0.561 120.710 120.300 -0.252 0.000 2.314 198 Y HA 0.051 4.605 4.550 0.005 0.000 0.294 198 Y C 2.180 178.001 175.900 -0.132 0.000 1.139 198 Y CA 0.839 58.775 58.100 -0.273 0.000 1.162 198 Y CB -0.055 38.026 38.460 -0.631 0.000 1.121 198 Y HN -0.117 nan 8.280 nan 0.000 0.529 199 V N 1.494 121.415 119.914 0.013 0.000 2.407 199 V HA -0.273 3.850 4.120 0.005 0.000 0.248 199 V C 1.065 177.108 176.094 -0.086 0.000 1.055 199 V CA 2.128 64.416 62.300 -0.020 0.000 1.049 199 V CB -0.610 31.239 31.823 0.043 0.000 0.662 199 V HN 0.456 nan 8.190 nan 0.000 0.455 200 N N -0.209 118.452 118.700 -0.065 0.000 2.268 200 N HA 0.167 4.910 4.740 0.005 0.000 0.204 200 N C -0.174 175.302 175.510 -0.056 0.000 1.124 200 N CA 0.068 53.089 53.050 -0.049 0.000 0.838 200 N CB 0.417 38.889 38.487 -0.024 0.000 0.994 200 N HN 0.268 nan 8.380 nan 0.000 0.489 201 L N 2.246 123.413 121.223 -0.094 0.000 2.309 201 L HA 0.484 4.827 4.340 0.005 0.000 0.282 201 L C -2.084 174.722 176.870 -0.107 0.000 1.036 201 L CA -2.294 52.502 54.840 -0.075 0.000 0.806 201 L CB 1.338 43.364 42.059 -0.055 0.000 1.220 201 L HN -0.050 nan 8.230 nan 0.000 0.429 202 P HA 0.200 nan 4.420 nan 0.000 0.274 202 P C 1.105 178.369 177.300 -0.059 0.000 1.231 202 P CA -0.209 62.849 63.100 -0.071 0.000 0.790 202 P CB 1.120 32.785 31.700 -0.058 0.000 0.951 203 I N 0.822 121.358 120.570 -0.058 0.000 2.163 203 I HA -0.243 3.930 4.170 0.005 0.000 0.243 203 I C 0.961 177.114 176.117 0.060 0.000 1.085 203 I CA 1.732 63.027 61.300 -0.009 0.000 1.347 203 I CB -0.430 37.579 38.000 0.015 0.000 1.044 203 I HN 0.465 nan 8.210 nan 0.000 0.408 204 N N -0.958 117.751 118.700 0.015 0.000 2.545 204 N HA 0.377 5.120 4.740 0.005 0.000 0.289 204 N C 0.595 176.102 175.510 -0.004 0.000 1.279 204 N CA -0.129 52.937 53.050 0.026 0.000 0.824 204 N CB 1.168 39.546 38.487 -0.182 0.000 1.395 204 N HN -0.032 nan 8.380 nan 0.000 0.526 205 G N -0.573 108.277 108.800 0.084 0.000 2.880 205 G HA2 -0.121 3.842 3.960 0.005 0.000 0.209 205 G HA3 -0.121 3.842 3.960 0.005 0.000 0.209 205 G C 0.524 175.410 174.900 -0.024 0.000 1.157 205 G CA 0.183 45.295 45.100 0.020 0.000 0.779 205 G HN 0.685 nan 8.290 nan 0.000 0.539 206 N N -0.625 118.013 118.700 -0.105 0.000 2.204 206 N HA 0.198 4.941 4.740 0.005 0.000 0.219 206 N C 1.367 176.759 175.510 -0.197 0.000 1.151 206 N CA 0.229 53.194 53.050 -0.143 0.000 0.867 206 N CB 0.075 38.458 38.487 -0.174 0.000 1.043 206 N HN 0.277 nan 8.380 nan 0.000 0.516 207 G N 0.247 108.933 108.800 -0.190 0.000 2.162 207 G HA2 -0.320 3.643 3.960 0.005 0.000 0.260 207 G HA3 -0.320 3.643 3.960 0.005 0.000 0.260 207 G C -0.334 174.412 174.900 -0.257 0.000 0.976 207 G CA 0.565 45.555 45.100 -0.183 0.000 0.655 207 G HN 0.522 nan 8.290 nan 0.000 0.533 208 K N 0.142 120.320 120.400 -0.369 0.000 2.156 208 K HA 0.705 5.028 4.320 0.005 0.000 0.250 208 K C 0.405 176.770 176.600 -0.392 0.000 0.955 208 K CA -0.384 55.586 56.287 -0.528 0.000 0.855 208 K CB 1.371 33.347 32.500 -0.872 0.000 1.101 208 K HN 0.634 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.614 119.800 -0.310 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.753 55.803 -0.084 0.000 1.022 209 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481