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 3gwc_1_G DATA FIRST_RESID 3 DATA SEQUENCE ETAPLRVQLI AKTDFLAPPD VPWTTDADGG PALVEFAGRA CYQSWSKPNP DATA SEQUENCE KTATNAGYLR HIIDVGHFSV LEHASVSFYI TGISRSCTHE LIRHRHFSYS DATA SEQUENCE QLSQRYVPEK DSRVVVPPGM EDDADLRHIL TEAADAARAT YSELLAKLEA DATA SEQUENCE KFADQPNAIL RRKQARQAAR AVLPNATETR IVVTGNYRAW RHFIAMRASE DATA SEQUENCE HADVEIRRLA IECLRQLAAV APAVFADFEV TTLADGTEVA TSPLA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.589 176.600 -0.019 0.000 1.382 3 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 3 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 4 T N 0.932 115.476 114.554 -0.015 0.000 2.824 4 T HA 0.854 5.204 4.350 0.000 0.000 0.280 4 T C -0.116 174.574 174.700 -0.017 0.000 0.995 4 T CA -0.478 61.612 62.100 -0.018 0.000 1.009 4 T CB 1.695 70.554 68.868 -0.015 0.000 0.955 4 T HN 0.486 nan 8.240 nan 0.000 0.452 5 A N 4.541 127.348 122.820 -0.022 0.000 2.304 5 A HA 0.805 5.125 4.320 0.000 0.000 0.323 5 A C -2.464 175.103 177.584 -0.028 0.000 1.195 5 A CA -1.798 50.224 52.037 -0.025 0.000 0.826 5 A CB 0.420 19.401 19.000 -0.030 0.000 1.184 5 A HN 0.764 nan 8.150 nan 0.000 0.496 6 P HA 0.377 nan 4.420 nan 0.000 0.282 6 P C -0.504 176.772 177.300 -0.040 0.000 1.259 6 P CA -0.699 62.384 63.100 -0.029 0.000 0.826 6 P CB 0.933 32.619 31.700 -0.023 0.000 1.064 7 L N 2.243 123.440 121.223 -0.044 0.000 2.534 7 L HA 0.169 4.509 4.340 0.000 0.000 0.271 7 L C 0.367 177.201 176.870 -0.060 0.000 1.178 7 L CA 0.757 55.563 54.840 -0.057 0.000 0.907 7 L CB -0.549 41.476 42.059 -0.056 0.000 1.164 7 L HN 0.403 nan 8.230 nan 0.000 0.482 8 R N 3.774 124.230 120.500 -0.074 0.000 2.561 8 R HA 0.728 5.068 4.340 0.000 0.000 0.297 8 R C -1.872 174.379 176.300 -0.082 0.000 0.969 8 R CA -0.722 55.339 56.100 -0.066 0.000 0.879 8 R CB 1.674 31.944 30.300 -0.050 0.000 1.178 8 R HN 0.524 nan 8.270 nan 0.000 0.445 9 V N 4.761 124.636 119.914 -0.065 0.000 2.443 9 V HA 0.341 4.461 4.120 0.000 0.000 0.293 9 V C -0.751 175.376 176.094 0.056 0.000 1.021 9 V CA -0.711 61.547 62.300 -0.071 0.000 0.848 9 V CB 1.634 33.319 31.823 -0.231 0.000 0.998 9 V HN 0.766 nan 8.190 nan 0.000 0.424 10 Q N 4.028 123.942 119.800 0.191 0.000 2.325 10 Q HA 0.542 4.882 4.340 0.000 0.000 0.270 10 Q C -0.817 175.407 176.000 0.373 0.000 1.020 10 Q CA -0.647 55.305 55.803 0.248 0.000 0.785 10 Q CB 3.144 32.015 28.738 0.222 0.000 1.259 10 Q HN 0.687 nan 8.270 nan 0.000 0.452 11 L N 5.147 126.551 121.223 0.300 0.000 2.361 11 L HA 0.220 4.561 4.340 0.000 0.000 0.278 11 L C 0.557 177.419 176.870 -0.013 0.000 1.113 11 L CA 0.253 55.107 54.840 0.024 0.000 0.849 11 L CB 0.331 42.359 42.059 -0.051 0.000 1.155 11 L HN 0.803 nan 8.230 nan 0.000 0.452 12 I N 2.088 122.621 120.570 -0.062 0.000 4.327 12 I HA 0.604 4.774 4.170 0.000 0.000 0.331 12 I C 0.168 176.262 176.117 -0.039 0.000 1.348 12 I CA -0.159 61.134 61.300 -0.012 0.000 1.152 12 I CB 0.598 38.620 38.000 0.036 0.000 1.151 12 I HN 0.526 nan 8.210 nan 0.000 0.410 13 A N 1.955 124.724 122.820 -0.085 0.000 2.566 13 A HA 0.753 5.073 4.320 0.000 0.000 0.297 13 A C -1.052 176.493 177.584 -0.064 0.000 1.059 13 A CA -0.624 51.383 52.037 -0.050 0.000 0.691 13 A CB 1.474 20.462 19.000 -0.021 0.000 1.282 13 A HN 0.367 nan 8.150 nan 0.000 0.401 14 K N -0.118 120.272 120.400 -0.017 0.000 2.533 14 K HA 0.758 5.078 4.320 0.000 0.000 0.284 14 K C -0.966 175.656 176.600 0.037 0.000 1.025 14 K CA -0.765 55.531 56.287 0.016 0.000 0.900 14 K CB 1.293 33.814 32.500 0.034 0.000 1.519 14 K HN 0.379 nan 8.250 nan 0.000 0.432 15 T N 1.345 115.931 114.554 0.054 0.000 2.851 15 T HA 0.071 4.421 4.350 0.000 0.000 0.298 15 T C -0.799 173.959 174.700 0.095 0.000 0.977 15 T CA 0.141 62.278 62.100 0.061 0.000 1.126 15 T CB 0.602 69.494 68.868 0.039 0.000 0.916 15 T HN 0.519 nan 8.240 nan 0.000 0.529 16 D N 1.696 122.151 120.400 0.092 0.000 2.198 16 D HA 0.401 5.041 4.640 0.000 0.000 0.245 16 D C -1.189 175.209 176.300 0.164 0.000 1.079 16 D CA -0.637 53.427 54.000 0.106 0.000 0.854 16 D CB 0.514 41.347 40.800 0.054 0.000 1.148 16 D HN 0.303 nan 8.370 nan 0.000 0.456 17 F N 4.352 124.309 119.950 0.012 0.000 2.520 17 F HA 0.527 5.054 4.527 0.000 0.000 0.322 17 F C -1.848 173.941 175.800 -0.018 0.000 1.103 17 F CA -1.063 56.935 58.000 -0.003 0.000 0.926 17 F CB 1.236 40.258 39.000 0.036 0.000 1.154 17 F HN 0.291 nan 8.300 nan 0.000 0.453 18 L N 6.188 126.914 121.223 -0.829 0.000 2.406 18 L HA 0.661 5.002 4.340 0.000 0.000 0.270 18 L C -0.468 175.718 176.870 -1.140 0.000 0.982 18 L CA -0.762 53.613 54.840 -0.776 0.000 0.843 18 L CB 1.221 43.055 42.059 -0.374 0.000 1.225 18 L HN 0.919 nan 8.230 nan 0.000 0.412 19 A N 6.503 128.677 122.820 -1.077 0.000 2.531 19 A HA 0.406 4.727 4.320 0.000 0.000 0.236 19 A C -2.329 175.024 177.584 -0.386 0.000 1.062 19 A CA -0.623 51.045 52.037 -0.615 0.000 0.760 19 A CB -0.572 18.435 19.000 0.010 0.000 0.995 19 A HN 0.517 nan 8.150 nan 0.000 0.501 20 P HA 0.263 nan 4.420 nan 0.000 0.276 20 P C -2.121 175.112 177.300 -0.111 0.000 1.235 20 P CA -1.356 61.623 63.100 -0.202 0.000 0.772 20 P CB 0.267 31.872 31.700 -0.159 0.000 0.871 21 P HA -0.130 nan 4.420 nan 0.000 0.218 21 P C 0.439 177.707 177.300 -0.052 0.000 1.148 21 P CA 1.457 64.516 63.100 -0.068 0.000 0.822 21 P CB 0.092 31.753 31.700 -0.064 0.000 0.784 22 D N -1.346 119.019 120.400 -0.058 0.000 2.339 22 D HA 0.051 4.692 4.640 0.000 0.000 0.217 22 D C 0.096 176.344 176.300 -0.086 0.000 1.050 22 D CA 0.291 54.259 54.000 -0.054 0.000 0.856 22 D CB 0.408 41.183 40.800 -0.042 0.000 0.922 22 D HN 0.051 nan 8.370 nan 0.000 0.518 23 V N 3.675 123.513 119.914 -0.126 0.000 2.406 23 V HA 0.164 4.285 4.120 0.000 0.000 0.272 23 V C -1.939 174.058 176.094 -0.161 0.000 1.043 23 V CA -1.345 60.780 62.300 -0.292 0.000 0.915 23 V CB 1.492 33.005 31.823 -0.517 0.000 0.988 23 V HN -0.046 nan 8.190 nan 0.000 0.466 24 P HA 0.115 nan 4.420 nan 0.000 0.237 24 P C -0.913 176.498 177.300 0.186 0.000 1.788 24 P CA 0.097 63.220 63.100 0.038 0.000 1.061 24 P CB -0.241 31.499 31.700 0.066 0.000 1.967 25 W N 2.773 124.050 121.300 -0.039 0.000 3.274 25 W HA 0.485 5.146 4.660 0.000 0.000 0.327 25 W C -1.384 175.179 176.519 0.073 0.000 1.172 25 W CA -0.022 57.364 57.345 0.069 0.000 1.217 25 W CB 1.623 31.155 29.460 0.119 0.000 1.376 25 W HN -0.044 nan 8.180 nan 0.000 0.507 26 T N 2.958 117.052 114.554 -0.767 0.000 2.883 26 T HA 0.787 5.137 4.350 0.000 0.000 0.296 26 T C -1.069 172.952 174.700 -1.132 0.000 1.117 26 T CA -0.801 60.738 62.100 -0.935 0.000 1.006 26 T CB 1.997 70.630 68.868 -0.392 0.000 1.191 26 T HN 0.443 nan 8.240 nan 0.000 0.508 27 T N 0.530 114.596 114.554 -0.813 0.000 2.792 27 T HA 0.426 4.777 4.350 0.000 0.000 0.303 27 T C -1.437 173.151 174.700 -0.187 0.000 1.310 27 T CA -0.658 61.193 62.100 -0.415 0.000 1.007 27 T CB 1.399 70.115 68.868 -0.254 0.000 1.335 27 T HN 0.765 nan 8.240 nan 0.000 0.504 28 D N 1.160 121.516 120.400 -0.072 0.000 3.168 28 D HA 0.557 5.197 4.640 0.000 0.000 0.255 28 D C -0.105 176.207 176.300 0.020 0.000 1.314 28 D CA -0.425 53.561 54.000 -0.023 0.000 0.900 28 D CB -0.229 40.568 40.800 -0.004 0.000 1.072 28 D HN 0.706 nan 8.370 nan 0.000 0.487 29 A N 0.690 123.527 122.820 0.030 0.000 2.601 29 A HA 0.587 4.908 4.320 0.000 0.000 0.291 29 A C -1.618 176.026 177.584 0.100 0.000 1.075 29 A CA -0.829 51.251 52.037 0.073 0.000 0.671 29 A CB 1.691 20.750 19.000 0.098 0.000 1.277 29 A HN 0.278 nan 8.150 nan 0.000 0.417 30 D N -0.630 119.844 120.400 0.125 0.000 2.758 30 D HA 0.718 5.358 4.640 0.000 0.000 0.279 30 D C 0.707 177.113 176.300 0.177 0.000 1.111 30 D CA 0.434 54.547 54.000 0.189 0.000 1.109 30 D CB 0.621 41.518 40.800 0.162 0.000 1.428 30 D HN 2.092 nan 8.370 nan 0.000 0.586 31 G N -0.885 108.056 108.800 0.235 0.000 2.574 31 G HA2 -0.168 3.793 3.960 0.000 0.000 0.282 31 G HA3 -0.168 3.793 3.960 0.000 0.000 0.282 31 G C 1.036 176.018 174.900 0.138 0.000 1.257 31 G CA 1.301 46.521 45.100 0.200 0.000 0.956 31 G HN 1.187 nan 8.290 nan 0.000 0.560 32 G N 0.476 109.371 108.800 0.158 0.000 2.476 32 G HA2 0.016 3.976 3.960 0.000 0.000 0.218 32 G HA3 0.016 3.976 3.960 0.000 0.000 0.218 32 G C 0.176 175.192 174.900 0.194 0.000 1.164 32 G CA 2.268 47.455 45.100 0.146 0.000 0.768 32 G HN 0.692 nan 8.290 nan 0.000 0.560 33 P HA -0.041 nan 4.420 nan 0.000 0.216 33 P C 2.153 179.529 177.300 0.127 0.000 1.150 33 P CA 1.932 65.173 63.100 0.234 0.000 0.837 33 P CB -0.109 31.704 31.700 0.189 0.000 0.786 34 A N -0.683 122.148 122.820 0.019 0.000 1.898 34 A HA -0.158 4.162 4.320 0.000 0.000 0.216 34 A C 2.110 179.410 177.584 -0.473 0.000 1.181 34 A CA 1.320 53.304 52.037 -0.088 0.000 0.620 34 A CB -1.652 17.304 19.000 -0.073 0.000 0.819 34 A HN 0.154 nan 8.150 nan 0.000 0.442 35 L N 0.137 120.881 121.223 -0.799 0.000 2.012 35 L HA -0.142 4.198 4.340 0.000 0.000 0.210 35 L C 2.353 179.134 176.870 -0.149 0.000 1.073 35 L CA 2.081 56.516 54.840 -0.675 0.000 0.748 35 L CB -0.632 41.272 42.059 -0.258 0.000 0.891 35 L HN 0.149 nan 8.230 nan 0.000 0.431 36 V N -0.029 119.889 119.914 0.007 0.000 2.287 36 V HA -0.330 3.790 4.120 0.000 0.000 0.248 36 V C 2.632 178.823 176.094 0.162 0.000 1.053 36 V CA 2.124 64.514 62.300 0.151 0.000 1.027 36 V CB -0.725 31.249 31.823 0.252 0.000 0.646 36 V HN 0.653 nan 8.190 nan 0.000 0.447 37 E N -0.457 119.831 120.200 0.147 0.000 2.077 37 E HA -0.276 4.074 4.350 0.000 0.000 0.193 37 E C 2.113 178.603 176.600 -0.184 0.000 0.989 37 E CA 1.654 58.095 56.400 0.069 0.000 0.800 37 E CB -0.220 29.561 29.700 0.135 0.000 0.746 37 E HN 0.597 nan 8.360 nan 0.000 0.452 38 F N 0.959 120.677 119.950 -0.386 0.000 2.134 38 F HA -0.110 4.417 4.527 0.000 0.000 0.299 38 F C 2.060 177.731 175.800 -0.216 0.000 1.097 38 F CA 1.569 59.230 58.000 -0.566 0.000 1.264 38 F CB -0.319 38.368 39.000 -0.521 0.000 1.001 38 F HN 0.094 nan 8.300 nan 0.000 0.479 39 A N 0.360 123.175 122.820 -0.008 0.000 1.898 39 A HA -0.011 4.309 4.320 0.000 0.000 0.216 39 A C 2.480 180.020 177.584 -0.073 0.000 1.181 39 A CA 1.542 53.539 52.037 -0.066 0.000 0.620 39 A CB -1.799 17.128 19.000 -0.121 0.000 0.819 39 A HN 0.503 nan 8.150 nan 0.000 0.442 40 G N -0.377 108.444 108.800 0.036 0.000 2.446 40 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 40 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 40 G C 1.764 176.692 174.900 0.048 0.000 1.168 40 G CA 0.950 46.148 45.100 0.163 0.000 0.771 40 G HN 0.566 nan 8.290 nan 0.000 0.551 41 R N 0.493 120.837 120.500 -0.260 0.000 2.115 41 R HA 0.091 4.432 4.340 0.000 0.000 0.230 41 R C 2.996 178.728 176.300 -0.946 0.000 1.111 41 R CA 0.837 56.573 56.100 -0.607 0.000 0.976 41 R CB -0.344 29.408 30.300 -0.912 0.000 0.870 41 R HN 0.351 nan 8.270 nan 0.000 0.445 42 A N 0.893 123.246 122.820 -0.778 0.000 1.948 42 A HA -0.221 4.099 4.320 0.000 0.000 0.220 42 A C 2.341 179.714 177.584 -0.351 0.000 1.177 42 A CA 1.618 53.347 52.037 -0.513 0.000 0.636 42 A CB -0.850 18.002 19.000 -0.247 0.000 0.815 42 A HN 0.463 nan 8.150 nan 0.000 0.449 43 C N -2.600 116.530 119.300 -0.284 0.000 2.425 43 C HA -0.075 4.385 4.460 0.000 0.000 0.277 43 C C 2.175 176.883 174.990 -0.471 0.000 1.280 43 C CA 0.895 59.708 59.018 -0.341 0.000 1.744 43 C CB -1.568 25.938 27.740 -0.390 0.000 1.989 43 C HN 0.724 nan 8.230 nan 0.000 0.491 44 Y N -0.702 119.416 120.300 -0.303 0.000 2.449 44 Y HA 0.138 4.688 4.550 0.000 0.000 0.254 44 Y C 1.135 176.814 175.900 -0.369 0.000 1.140 44 Y CA 0.011 57.949 58.100 -0.270 0.000 1.272 44 Y CB -0.331 38.001 38.460 -0.214 0.000 1.114 44 Y HN 0.197 nan 8.280 nan 0.000 0.525 45 Q N 0.526 120.049 119.800 -0.461 0.000 2.453 45 Q HA -0.187 4.153 4.340 0.000 0.000 0.294 45 Q C 0.084 175.557 176.000 -0.877 0.000 1.295 45 Q CA 1.101 56.441 55.803 -0.772 0.000 0.853 45 Q CB -2.214 26.370 28.738 -0.256 0.000 1.193 45 Q HN 0.514 nan 8.270 nan 0.000 0.461 46 S N -2.504 112.663 115.700 -0.888 0.000 3.334 46 S HA 0.346 4.816 4.470 0.000 0.000 0.188 46 S C 0.629 175.014 174.600 -0.357 0.000 1.404 46 S CA -0.854 57.086 58.200 -0.435 0.000 1.040 46 S CB -0.423 62.621 63.200 -0.259 0.000 1.352 46 S HN 0.428 nan 8.310 nan 0.000 0.501 47 W N 1.302 122.604 121.300 0.003 0.000 2.518 47 W HA -0.001 4.659 4.660 0.000 0.000 0.273 47 W C 2.565 179.182 176.519 0.163 0.000 1.247 47 W CA 0.323 57.714 57.345 0.076 0.000 1.288 47 W CB -0.090 29.424 29.460 0.089 0.000 1.107 47 W HN 0.721 nan 8.180 nan 0.000 0.586 48 S N 1.786 117.650 115.700 0.272 0.000 2.481 48 S HA -0.123 4.347 4.470 0.000 0.000 0.231 48 S C 0.978 175.664 174.600 0.143 0.000 0.996 48 S CA 0.792 59.105 58.200 0.189 0.000 0.942 48 S CB -0.685 62.588 63.200 0.123 0.000 0.768 48 S HN 0.407 nan 8.310 nan 0.000 0.520 49 K N 0.398 120.873 120.400 0.125 0.000 4.405 49 K HA -0.120 4.200 4.320 0.000 0.000 0.287 49 K C -1.994 174.641 176.600 0.059 0.000 0.905 49 K CA 0.677 57.022 56.287 0.096 0.000 0.867 49 K CB -2.398 30.186 32.500 0.140 0.000 1.652 49 K HN 0.345 nan 8.250 nan 0.000 0.435 50 P HA -0.208 nan 4.420 nan 0.000 0.214 50 P C 0.119 177.421 177.300 0.003 0.000 1.162 50 P CA 0.898 64.007 63.100 0.015 0.000 0.879 50 P CB -0.029 31.671 31.700 0.000 0.000 0.786 51 N N 0.995 119.686 118.700 -0.015 0.000 2.440 51 N HA -0.008 4.732 4.740 0.000 0.000 0.265 51 N C -1.661 173.838 175.510 -0.017 0.000 1.239 51 N CA -1.054 51.973 53.050 -0.037 0.000 0.909 51 N CB 0.729 39.162 38.487 -0.090 0.000 1.066 51 N HN -0.024 nan 8.380 nan 0.000 0.474 52 P HA -0.001 nan 4.420 nan 0.000 0.225 52 P C 0.896 178.191 177.300 -0.008 0.000 1.156 52 P CA 1.203 64.301 63.100 -0.003 0.000 0.787 52 P CB 0.147 31.845 31.700 -0.005 0.000 0.802 53 K N 0.018 120.397 120.400 -0.035 0.000 2.365 53 K HA -0.008 4.313 4.320 0.000 0.000 0.199 53 K C 1.604 178.176 176.600 -0.047 0.000 1.045 53 K CA 1.863 58.122 56.287 -0.046 0.000 0.962 53 K CB -1.683 30.770 32.500 -0.078 0.000 0.759 53 K HN 0.440 nan 8.250 nan 0.000 0.469 54 T N -4.886 109.646 114.554 -0.036 0.000 3.145 54 T HA 0.550 4.900 4.350 0.000 0.000 0.281 54 T C 1.790 176.583 174.700 0.155 0.000 1.003 54 T CA 0.589 62.718 62.100 0.048 0.000 0.901 54 T CB 0.687 69.535 68.868 -0.032 0.000 1.112 54 T HN 0.268 nan 8.240 nan 0.000 0.535 55 A N 1.363 124.236 122.820 0.087 0.000 2.167 55 A HA 0.283 4.604 4.320 0.000 0.000 0.214 55 A C 1.458 179.094 177.584 0.088 0.000 1.151 55 A CA 0.826 52.915 52.037 0.086 0.000 0.735 55 A CB -0.547 18.481 19.000 0.047 0.000 0.802 55 A HN 0.560 nan 8.150 nan 0.000 0.467 56 T N -1.954 112.658 114.554 0.097 0.000 2.927 56 T HA 0.174 4.524 4.350 0.000 0.000 0.281 56 T C 1.254 176.046 174.700 0.153 0.000 0.998 56 T CA -0.141 62.016 62.100 0.094 0.000 1.019 56 T CB 0.755 69.667 68.868 0.073 0.000 1.061 56 T HN 0.348 nan 8.240 nan 0.000 0.518 57 N N 1.319 120.103 118.700 0.141 0.000 2.084 57 N HA -0.128 4.612 4.740 0.000 0.000 0.190 57 N C 1.969 177.598 175.510 0.198 0.000 1.030 57 N CA 1.453 54.618 53.050 0.191 0.000 0.849 57 N CB -0.351 38.229 38.487 0.155 0.000 1.012 57 N HN 0.712 nan 8.380 nan 0.000 0.423 58 A N 0.524 123.426 122.820 0.137 0.000 1.898 58 A HA 0.017 4.337 4.320 0.000 0.000 0.216 58 A C 2.343 179.993 177.584 0.110 0.000 1.181 58 A CA 1.815 53.920 52.037 0.113 0.000 0.620 58 A CB -1.284 17.765 19.000 0.081 0.000 0.819 58 A HN 0.484 nan 8.150 nan 0.000 0.442 59 G N -1.685 107.181 108.800 0.110 0.000 2.421 59 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 59 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 59 G C 1.554 176.527 174.900 0.121 0.000 1.171 59 G CA 1.278 46.432 45.100 0.090 0.000 0.775 59 G HN 0.537 nan 8.290 nan 0.000 0.543 60 Y N 1.151 121.500 120.300 0.081 0.000 2.097 60 Y HA -0.090 4.461 4.550 0.000 0.000 0.282 60 Y C 2.741 178.716 175.900 0.124 0.000 1.152 60 Y CA 1.581 59.751 58.100 0.116 0.000 1.136 60 Y CB -0.301 38.240 38.460 0.136 0.000 0.975 60 Y HN 0.103 nan 8.280 nan 0.000 0.498 61 L N -0.390 120.963 121.223 0.216 0.000 2.042 61 L HA -0.302 4.038 4.340 0.000 0.000 0.210 61 L C 2.921 179.796 176.870 0.008 0.000 1.076 61 L CA 1.766 56.673 54.840 0.111 0.000 0.749 61 L CB -1.087 41.055 42.059 0.138 0.000 0.893 61 L HN 0.237 nan 8.230 nan 0.000 0.432 62 R N -0.441 120.073 120.500 0.023 0.000 2.096 62 R HA -0.230 4.110 4.340 0.000 0.000 0.235 62 R C 2.002 178.278 176.300 -0.040 0.000 1.127 62 R CA 1.892 57.990 56.100 -0.003 0.000 0.968 62 R CB -1.804 28.506 30.300 0.018 0.000 0.861 62 R HN 0.530 nan 8.270 nan 0.000 0.440 63 H N 0.620 119.579 119.070 -0.185 0.000 2.293 63 H HA 0.060 4.616 4.556 0.000 0.000 0.300 63 H C 2.017 177.136 175.328 -0.349 0.000 1.082 63 H CA 2.069 57.953 56.048 -0.273 0.000 1.308 63 H CB -0.270 29.283 29.762 -0.347 0.000 1.375 63 H HN 0.384 nan 8.280 nan 0.000 0.495 64 I N -0.014 120.260 120.570 -0.493 0.000 2.145 64 I HA -0.324 3.847 4.170 0.000 0.000 0.244 64 I C 2.324 178.155 176.117 -0.477 0.000 1.075 64 I CA 1.788 62.800 61.300 -0.481 0.000 1.332 64 I CB -0.325 37.545 38.000 -0.216 0.000 1.033 64 I HN 0.320 nan 8.210 nan 0.000 0.410 65 I N 0.134 120.526 120.570 -0.297 0.000 2.315 65 I HA -0.271 3.899 4.170 0.000 0.000 0.248 65 I C 2.031 177.963 176.117 -0.308 0.000 1.117 65 I CA 1.198 62.356 61.300 -0.237 0.000 1.404 65 I CB -0.438 37.556 38.000 -0.009 0.000 1.071 65 I HN 0.252 nan 8.210 nan 0.000 0.419 66 D N 0.191 120.422 120.400 -0.282 0.000 2.123 66 D HA -0.126 4.514 4.640 0.000 0.000 0.200 66 D C 2.026 178.126 176.300 -0.332 0.000 0.976 66 D CA 1.154 55.016 54.000 -0.230 0.000 0.831 66 D CB 0.005 40.717 40.800 -0.146 0.000 0.974 66 D HN 0.172 nan 8.370 nan 0.000 0.469 67 V N 0.451 120.042 119.914 -0.538 0.000 3.573 67 V HA 0.141 4.261 4.120 0.000 0.000 0.270 67 V C 1.038 176.706 176.094 -0.711 0.000 1.221 67 V CA 1.142 63.067 62.300 -0.625 0.000 1.163 67 V CB -0.684 30.610 31.823 -0.881 0.000 0.847 67 V HN 0.385 nan 8.190 nan 0.000 0.468 68 G N 0.943 109.278 108.800 -0.775 0.000 2.273 68 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 68 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 68 G C 0.021 174.406 174.900 -0.859 0.000 1.047 68 G CA 0.500 44.956 45.100 -1.074 0.000 0.869 68 G HN 0.687 nan 8.290 nan 0.000 0.502 69 H N -0.340 118.332 119.070 -0.663 0.000 2.768 69 H HA 0.353 4.909 4.556 0.001 0.000 0.219 69 H C 1.378 176.548 175.328 -0.262 0.000 1.898 69 H CA -1.338 54.500 56.048 -0.349 0.000 1.313 69 H CB -0.761 28.872 29.762 -0.214 0.000 1.701 69 H HN 0.488 nan 8.280 nan 0.000 0.534 70 F N 0.491 120.486 119.950 0.074 0.000 2.407 70 F HA -0.184 4.343 4.527 0.001 0.000 0.299 70 F C 2.547 178.360 175.800 0.021 0.000 1.097 70 F CA 0.716 58.738 58.000 0.037 0.000 1.422 70 F CB 0.136 39.148 39.000 0.021 0.000 1.067 70 F HN 0.349 nan 8.300 nan 0.000 0.539 71 S N -0.160 115.630 115.700 0.151 0.000 2.419 71 S HA -0.143 4.327 4.470 0.000 0.000 0.233 71 S C 1.912 176.527 174.600 0.025 0.000 1.016 71 S CA 1.246 59.472 58.200 0.045 0.000 0.974 71 S CB -1.091 62.110 63.200 0.003 0.000 0.786 71 S HN 0.180 nan 8.310 nan 0.000 0.492 72 V N 1.629 121.603 119.914 0.100 0.000 2.594 72 V HA -0.075 4.045 4.120 0.000 0.000 0.253 72 V C 2.326 178.543 176.094 0.206 0.000 1.069 72 V CA 1.120 63.531 62.300 0.186 0.000 1.082 72 V CB -0.942 30.996 31.823 0.192 0.000 0.680 72 V HN 0.390 nan 8.190 nan 0.000 0.469 73 L N 0.049 121.379 121.223 0.178 0.000 2.353 73 L HA -0.101 4.239 4.340 0.000 0.000 0.220 73 L C 2.275 179.205 176.870 0.100 0.000 1.133 73 L CA 1.411 56.382 54.840 0.219 0.000 0.798 73 L CB -1.240 40.979 42.059 0.266 0.000 0.922 73 L HN 0.460 nan 8.230 nan 0.000 0.445 74 E N -1.639 118.534 120.200 -0.045 0.000 2.418 74 E HA -0.134 4.216 4.350 0.000 0.000 0.197 74 E C 1.662 178.127 176.600 -0.225 0.000 1.026 74 E CA 0.230 56.532 56.400 -0.162 0.000 0.862 74 E CB -0.021 29.532 29.700 -0.245 0.000 0.799 74 E HN 0.590 nan 8.360 nan 0.000 0.518 75 H N 0.068 119.112 119.070 -0.044 0.000 2.495 75 H HA 0.134 4.690 4.556 0.001 0.000 0.287 75 H C 0.615 175.868 175.328 -0.124 0.000 1.033 75 H CA 0.775 56.793 56.048 -0.050 0.000 1.307 75 H CB 0.188 29.952 29.762 0.004 0.000 1.401 75 H HN 0.049 nan 8.280 nan 0.000 0.555 76 A N 1.370 124.071 122.820 -0.199 0.000 2.317 76 A HA 0.512 4.832 4.320 0.000 0.000 0.327 76 A C 0.143 177.432 177.584 -0.491 0.000 1.178 76 A CA -0.350 51.421 52.037 -0.443 0.000 0.817 76 A CB 0.990 19.460 19.000 -0.883 0.000 1.189 76 A HN 0.277 nan 8.150 nan 0.000 0.489 77 S N 0.355 115.928 115.700 -0.213 0.000 2.632 77 S HA 0.844 5.315 4.470 0.000 0.000 0.289 77 S C -0.949 173.717 174.600 0.110 0.000 1.115 77 S CA -0.680 57.524 58.200 0.007 0.000 0.889 77 S CB 1.624 64.844 63.200 0.035 0.000 1.116 77 S HN 0.972 nan 8.310 nan 0.000 0.486 78 V N 1.312 121.380 119.914 0.257 0.000 2.760 78 V HA 0.662 4.782 4.120 0.000 0.000 0.309 78 V C -0.589 175.570 176.094 0.109 0.000 1.077 78 V CA -0.570 61.768 62.300 0.063 0.000 0.910 78 V CB 2.176 33.917 31.823 -0.136 0.000 1.008 78 V HN 1.026 nan 8.190 nan 0.000 0.424 79 S N 3.751 119.388 115.700 -0.106 0.000 2.501 79 S HA 0.818 5.289 4.470 0.000 0.000 0.301 79 S C -0.991 173.445 174.600 -0.274 0.000 1.096 79 S CA -0.373 57.816 58.200 -0.018 0.000 1.063 79 S CB 1.223 64.447 63.200 0.041 0.000 1.042 79 S HN 0.458 nan 8.310 nan 0.000 0.494 80 F N 1.548 121.625 119.950 0.212 0.000 2.532 80 F HA 0.416 4.944 4.527 0.001 0.000 0.321 80 F C -0.509 175.428 175.800 0.228 0.000 1.089 80 F CA -0.974 57.120 58.000 0.157 0.000 0.926 80 F CB 1.139 40.198 39.000 0.098 0.000 1.168 80 F HN 0.522 nan 8.300 nan 0.000 0.459 81 Y N 4.306 124.757 120.300 0.251 0.000 2.367 81 Y HA 0.624 5.174 4.550 0.000 0.000 0.342 81 Y C -0.814 175.175 175.900 0.148 0.000 0.979 81 Y CA -1.513 56.686 58.100 0.166 0.000 1.161 81 Y CB 0.412 38.938 38.460 0.109 0.000 1.155 81 Y HN 0.390 nan 8.280 nan 0.000 0.503 82 I N 6.625 127.092 120.570 -0.172 0.000 2.362 82 I HA 0.381 4.551 4.170 0.000 0.000 0.289 82 I C -0.143 175.739 176.117 -0.392 0.000 0.994 82 I CA -0.490 60.683 61.300 -0.212 0.000 1.158 82 I CB 1.724 39.686 38.000 -0.065 0.000 1.315 82 I HN 0.636 nan 8.210 nan 0.000 0.451 83 T N 0.897 115.245 114.554 -0.342 0.000 2.930 83 T HA 0.691 5.041 4.350 0.000 0.000 0.290 83 T C 0.626 175.239 174.700 -0.145 0.000 1.052 83 T CA -0.304 61.632 62.100 -0.274 0.000 1.017 83 T CB 1.783 70.482 68.868 -0.281 0.000 1.137 83 T HN 1.039 nan 8.240 nan 0.000 0.511 84 G N 0.466 109.205 108.800 -0.103 0.000 2.225 84 G HA2 -0.170 3.790 3.960 0.000 0.000 0.264 84 G HA3 -0.170 3.790 3.960 0.000 0.000 0.264 84 G C -0.245 174.619 174.900 -0.060 0.000 1.060 84 G CA 0.246 45.305 45.100 -0.068 0.000 0.833 84 G HN 1.149 nan 8.290 nan 0.000 0.498 85 I N 0.778 121.311 120.570 -0.061 0.000 2.509 85 I HA 0.668 4.838 4.170 0.000 0.000 0.293 85 I C 0.744 176.840 176.117 -0.036 0.000 1.020 85 I CA -0.427 60.846 61.300 -0.045 0.000 1.088 85 I CB 1.756 39.728 38.000 -0.047 0.000 1.267 85 I HN 0.370 nan 8.210 nan 0.000 0.430 86 S N 6.773 122.457 115.700 -0.025 0.000 2.645 86 S HA 0.388 4.858 4.470 0.000 0.000 0.266 86 S C 1.087 175.679 174.600 -0.014 0.000 1.258 86 S CA -0.573 57.614 58.200 -0.021 0.000 0.990 86 S CB 1.530 64.720 63.200 -0.017 0.000 0.967 86 S HN 0.749 nan 8.310 nan 0.000 0.556 87 R N 0.680 121.174 120.500 -0.010 0.000 2.092 87 R HA -0.067 4.273 4.340 0.000 0.000 0.231 87 R C 2.658 178.979 176.300 0.035 0.000 1.119 87 R CA 1.608 57.711 56.100 0.005 0.000 0.970 87 R CB -1.013 29.288 30.300 0.002 0.000 0.864 87 R HN 0.923 nan 8.270 nan 0.000 0.440 88 S N -0.319 115.394 115.700 0.023 0.000 2.402 88 S HA -0.153 4.318 4.470 0.000 0.000 0.229 88 S C 2.363 176.981 174.600 0.031 0.000 1.021 88 S CA 1.089 59.304 58.200 0.024 0.000 0.974 88 S CB -0.727 62.466 63.200 -0.011 0.000 0.800 88 S HN 0.429 nan 8.310 nan 0.000 0.484 89 C N 2.937 122.249 119.300 0.020 0.000 2.446 89 C HA -0.032 4.428 4.460 0.000 0.000 0.277 89 C C 3.196 178.204 174.990 0.031 0.000 1.275 89 C CA 1.606 60.639 59.018 0.026 0.000 1.727 89 C CB -1.687 26.062 27.740 0.014 0.000 2.010 89 C HN 0.820 nan 8.230 nan 0.000 0.486 90 T N -2.602 111.958 114.554 0.010 0.000 2.951 90 T HA -0.177 4.173 4.350 0.000 0.000 0.268 90 T C 1.831 176.512 174.700 -0.032 0.000 1.073 90 T CA 1.641 63.718 62.100 -0.037 0.000 1.134 90 T CB -0.825 68.002 68.868 -0.068 0.000 0.884 90 T HN 0.686 nan 8.240 nan 0.000 0.479 91 H N 1.834 120.860 119.070 -0.073 0.000 2.457 91 H HA 0.067 4.624 4.556 0.000 0.000 0.294 91 H C 1.936 177.228 175.328 -0.061 0.000 1.064 91 H CA 1.510 57.515 56.048 -0.071 0.000 1.330 91 H CB 0.032 29.765 29.762 -0.049 0.000 1.395 91 H HN 0.646 nan 8.280 nan 0.000 0.541 92 E N -0.336 119.942 120.200 0.129 0.000 2.060 92 E HA -0.092 4.258 4.350 0.000 0.000 0.189 92 E C 2.284 178.942 176.600 0.097 0.000 0.974 92 E CA 0.466 56.920 56.400 0.090 0.000 0.808 92 E CB -0.031 29.714 29.700 0.075 0.000 0.768 92 E HN 0.174 nan 8.360 nan 0.000 0.453 93 L N 2.271 123.551 121.223 0.095 0.000 1.990 93 L HA -0.181 4.160 4.340 0.000 0.000 0.213 93 L C 2.252 179.122 176.870 -0.000 0.000 1.072 93 L CA 1.695 56.602 54.840 0.112 0.000 0.755 93 L CB -0.551 41.497 42.059 -0.019 0.000 0.889 93 L HN 0.241 nan 8.230 nan 0.000 0.432 94 I N -3.467 116.951 120.570 -0.254 0.000 3.241 94 I HA -0.091 4.080 4.170 0.000 0.000 0.280 94 I C 1.732 177.788 176.117 -0.103 0.000 1.320 94 I CA 0.560 61.575 61.300 -0.476 0.000 1.413 94 I CB -0.565 37.047 38.000 -0.647 0.000 1.060 94 I HN 0.168 nan 8.210 nan 0.000 0.500 95 R N 0.770 121.245 120.500 -0.042 0.000 2.276 95 R HA 0.079 4.419 4.340 0.000 0.000 0.203 95 R C 0.191 176.454 176.300 -0.062 0.000 1.017 95 R CA 0.333 56.400 56.100 -0.055 0.000 1.010 95 R CB -0.633 29.608 30.300 -0.097 0.000 0.900 95 R HN 0.551 nan 8.270 nan 0.000 0.469 96 H N 0.989 120.197 119.070 0.230 0.000 2.864 96 H HA 0.150 4.706 4.556 0.000 0.000 0.281 96 H C 0.883 176.440 175.328 0.382 0.000 1.093 96 H CA 0.130 56.398 56.048 0.365 0.000 1.453 96 H CB 0.800 30.838 29.762 0.460 0.000 1.462 96 H HN -0.074 nan 8.280 nan 0.000 0.480 97 R N 1.242 121.904 120.500 0.270 0.000 2.276 97 R HA 0.014 4.355 4.340 0.000 0.000 0.196 97 R C 0.404 176.631 176.300 -0.122 0.000 0.961 97 R CA 0.296 56.433 56.100 0.062 0.000 1.024 97 R CB 0.434 30.683 30.300 -0.085 0.000 0.940 97 R HN 0.567 nan 8.270 nan 0.000 0.480 98 H N -0.422 118.670 119.070 0.038 0.000 2.640 98 H HA 0.163 4.719 4.556 0.000 0.000 0.312 98 H C -0.735 174.287 175.328 -0.510 0.000 1.110 98 H CA 0.177 56.104 56.048 -0.201 0.000 1.098 98 H CB -0.170 29.439 29.762 -0.254 0.000 1.485 98 H HN -0.022 nan 8.280 nan 0.000 0.526 99 F N -0.236 119.586 119.950 -0.214 0.000 2.579 99 F HA 0.346 4.873 4.527 0.001 0.000 0.324 99 F C 0.525 175.943 175.800 -0.638 0.000 1.058 99 F CA -0.779 56.905 58.000 -0.527 0.000 0.944 99 F CB 1.776 40.293 39.000 -0.804 0.000 1.245 99 F HN -0.230 nan 8.300 nan 0.000 0.477 100 S N 0.707 116.163 115.700 -0.408 0.000 2.475 100 S HA 0.634 5.104 4.470 0.000 0.000 0.298 100 S C -1.577 172.771 174.600 -0.422 0.000 1.119 100 S CA -0.598 57.403 58.200 -0.332 0.000 1.085 100 S CB 0.769 63.896 63.200 -0.121 0.000 1.028 100 S HN 0.402 nan 8.310 nan 0.000 0.489 101 Y N 0.412 120.755 120.300 0.072 0.000 2.425 101 Y HA 0.533 5.083 4.550 0.001 0.000 0.344 101 Y C 0.160 176.097 175.900 0.062 0.000 0.969 101 Y CA -0.847 57.291 58.100 0.063 0.000 1.052 101 Y CB 2.028 40.509 38.460 0.036 0.000 1.215 101 Y HN 0.492 nan 8.280 nan 0.000 0.451 102 S N 2.845 118.683 115.700 0.231 0.000 2.707 102 S HA 0.370 4.841 4.470 0.000 0.000 0.303 102 S C -1.169 173.533 174.600 0.171 0.000 1.132 102 S CA -0.871 57.429 58.200 0.167 0.000 1.046 102 S CB 1.457 64.730 63.200 0.122 0.000 1.004 102 S HN 0.650 nan 8.310 nan 0.000 0.483 103 Q N 2.484 122.366 119.800 0.137 0.000 2.365 103 Q HA 0.549 4.889 4.340 0.000 0.000 0.269 103 Q C -0.993 175.072 176.000 0.107 0.000 1.061 103 Q CA -1.078 54.793 55.803 0.113 0.000 0.816 103 Q CB 1.213 29.985 28.738 0.057 0.000 1.325 103 Q HN 0.575 nan 8.270 nan 0.000 0.446 104 L N 2.818 124.104 121.223 0.105 0.000 2.667 104 L HA 0.046 4.387 4.340 0.000 0.000 0.278 104 L C -0.605 176.313 176.870 0.080 0.000 1.217 104 L CA 1.205 56.103 54.840 0.098 0.000 0.935 104 L CB 0.653 42.759 42.059 0.078 0.000 1.193 104 L HN 0.586 nan 8.230 nan 0.000 0.493 105 S N 4.063 119.832 115.700 0.115 0.000 2.438 105 S HA 0.281 4.751 4.470 0.000 0.000 0.293 105 S C 0.789 175.420 174.600 0.052 0.000 1.141 105 S CA -0.503 57.757 58.200 0.099 0.000 1.080 105 S CB 0.862 64.211 63.200 0.248 0.000 0.978 105 S HN 0.835 nan 8.310 nan 0.000 0.479 106 Q N 3.446 123.244 119.800 -0.004 0.000 2.297 106 Q HA -0.012 4.328 4.340 0.000 0.000 0.204 106 Q C 1.877 177.853 176.000 -0.040 0.000 0.962 106 Q CA 0.947 56.746 55.803 -0.007 0.000 0.879 106 Q CB 0.035 28.766 28.738 -0.013 0.000 0.947 106 Q HN 0.681 nan 8.270 nan 0.000 0.462 107 R N -0.603 119.792 120.500 -0.175 0.000 2.152 107 R HA -0.128 4.212 4.340 0.000 0.000 0.232 107 R C 0.998 177.094 176.300 -0.339 0.000 1.117 107 R CA 1.215 57.103 56.100 -0.354 0.000 0.981 107 R CB 0.114 30.000 30.300 -0.690 0.000 0.870 107 R HN 0.314 nan 8.270 nan 0.000 0.451 108 Y N -1.342 118.983 120.300 0.043 0.000 2.535 108 Y HA 0.209 4.760 4.550 0.000 0.000 0.264 108 Y C 0.489 176.416 175.900 0.046 0.000 1.087 108 Y CA -0.388 57.735 58.100 0.039 0.000 1.285 108 Y CB 0.766 39.244 38.460 0.030 0.000 1.200 108 Y HN -0.307 nan 8.280 nan 0.000 0.514 109 V N 3.367 123.388 119.914 0.179 0.000 2.370 109 V HA 0.348 4.468 4.120 0.000 0.000 0.283 109 V C -2.341 173.819 176.094 0.110 0.000 1.023 109 V CA -2.431 59.946 62.300 0.129 0.000 0.857 109 V CB 1.207 33.093 31.823 0.107 0.000 0.985 109 V HN -0.093 nan 8.190 nan 0.000 0.443 110 P HA 0.123 nan 4.420 nan 0.000 0.265 110 P C 0.218 177.578 177.300 0.101 0.000 1.193 110 P CA 0.185 63.370 63.100 0.141 0.000 0.765 110 P CB 0.605 32.377 31.700 0.121 0.000 0.823 111 E N 1.801 122.060 120.200 0.099 0.000 2.660 111 E HA 0.024 4.374 4.350 0.000 0.000 0.216 111 E C 1.704 178.222 176.600 -0.136 0.000 0.986 111 E CA -0.132 56.206 56.400 -0.102 0.000 1.037 111 E CB 0.167 29.673 29.700 -0.322 0.000 1.041 111 E HN 0.364 nan 8.360 nan 0.000 0.480 112 K N 1.074 121.525 120.400 0.086 0.000 2.211 112 K HA -0.150 4.170 4.320 0.000 0.000 0.204 112 K C 1.018 177.633 176.600 0.026 0.000 1.047 112 K CA 1.727 58.089 56.287 0.125 0.000 0.935 112 K CB -0.468 32.138 32.500 0.178 0.000 0.728 112 K HN -0.027 nan 8.250 nan 0.000 0.452 113 D N -0.196 120.206 120.400 0.004 0.000 2.670 113 D HA 0.117 4.757 4.640 0.000 0.000 0.255 113 D C -0.114 176.170 176.300 -0.026 0.000 1.286 113 D CA 0.160 54.157 54.000 -0.005 0.000 0.830 113 D CB 0.605 41.412 40.800 0.012 0.000 1.065 113 D HN 0.500 nan 8.370 nan 0.000 0.486 114 S N -0.279 115.384 115.700 -0.061 0.000 2.593 114 S HA 0.368 4.839 4.470 0.000 0.000 0.269 114 S C 0.523 175.091 174.600 -0.053 0.000 1.334 114 S CA -0.661 57.499 58.200 -0.066 0.000 1.015 114 S CB 1.495 64.629 63.200 -0.110 0.000 0.912 114 S HN 0.087 nan 8.310 nan 0.000 0.541 115 R N 0.023 120.497 120.500 -0.043 0.000 2.674 115 R HA 0.724 5.064 4.340 0.000 0.000 0.266 115 R C -0.316 175.959 176.300 -0.042 0.000 1.016 115 R CA -0.993 55.085 56.100 -0.036 0.000 1.062 115 R CB 1.219 31.503 30.300 -0.027 0.000 1.142 115 R HN 0.676 nan 8.270 nan 0.000 0.517 116 V N -1.781 118.110 119.914 -0.038 0.000 2.919 116 V HA 0.634 4.754 4.120 0.000 0.000 0.316 116 V C -0.315 175.760 176.094 -0.032 0.000 1.077 116 V CA -0.941 61.337 62.300 -0.037 0.000 0.977 116 V CB 2.009 33.809 31.823 -0.038 0.000 1.039 116 V HN 0.384 nan 8.190 nan 0.000 0.441 117 V N 2.959 122.855 119.914 -0.031 0.000 2.394 117 V HA 0.393 4.513 4.120 0.000 0.000 0.282 117 V C 0.187 176.267 176.094 -0.024 0.000 1.031 117 V CA -0.532 61.751 62.300 -0.028 0.000 0.881 117 V CB 1.457 33.263 31.823 -0.029 0.000 0.982 117 V HN 0.772 nan 8.190 nan 0.000 0.451 118 V N 7.834 127.736 119.914 -0.021 0.000 2.488 118 V HA 0.220 4.341 4.120 0.000 0.000 0.277 118 V C -1.998 174.086 176.094 -0.017 0.000 1.046 118 V CA -1.509 60.781 62.300 -0.017 0.000 0.986 118 V CB 1.115 32.930 31.823 -0.013 0.000 0.989 118 V HN 0.777 nan 8.190 nan 0.000 0.475 119 P HA 0.146 nan 4.420 nan 0.000 0.264 119 P C -2.104 175.188 177.300 -0.014 0.000 1.193 119 P CA -1.172 61.919 63.100 -0.015 0.000 0.763 119 P CB 0.123 31.815 31.700 -0.013 0.000 0.810 120 P HA -0.152 nan 4.420 nan 0.000 0.219 120 P C 1.507 178.798 177.300 -0.014 0.000 1.146 120 P CA 1.664 64.754 63.100 -0.017 0.000 0.808 120 P CB -0.271 31.417 31.700 -0.020 0.000 0.779 121 G N -0.046 108.746 108.800 -0.013 0.000 2.509 121 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 121 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 121 G C 1.107 176.002 174.900 -0.008 0.000 1.124 121 G CA 0.671 45.764 45.100 -0.011 0.000 0.776 121 G HN 0.405 nan 8.290 nan 0.000 0.547 122 M N -1.862 117.734 119.600 -0.007 0.000 2.596 122 M HA 0.516 4.997 4.480 0.000 0.000 0.364 122 M C 1.070 177.368 176.300 -0.003 0.000 1.158 122 M CA -0.062 55.235 55.300 -0.004 0.000 0.940 122 M CB 0.679 33.278 32.600 -0.002 0.000 1.388 122 M HN -0.079 nan 8.290 nan 0.000 0.522 123 E N 2.362 122.558 120.200 -0.006 0.000 2.106 123 E HA -0.148 4.202 4.350 0.000 0.000 0.192 123 E C 0.296 176.894 176.600 -0.003 0.000 0.984 123 E CA 1.401 57.797 56.400 -0.006 0.000 0.806 123 E CB 0.180 29.874 29.700 -0.010 0.000 0.750 123 E HN 0.727 nan 8.360 nan 0.000 0.458 124 D N 0.352 120.750 120.400 -0.004 0.000 3.071 124 D HA 0.015 4.655 4.640 0.000 0.000 0.259 124 D C -0.642 175.658 176.300 -0.001 0.000 1.331 124 D CA -0.016 53.983 54.000 -0.003 0.000 0.861 124 D CB 0.039 40.836 40.800 -0.005 0.000 1.059 124 D HN -0.140 nan 8.370 nan 0.000 0.486 125 D N 0.165 120.567 120.400 0.003 0.000 2.319 125 D HA 0.209 4.849 4.640 0.000 0.000 0.237 125 D C 0.470 176.778 176.300 0.014 0.000 1.353 125 D CA -0.515 53.489 54.000 0.006 0.000 0.992 125 D CB 1.342 42.145 40.800 0.005 0.000 1.368 125 D HN 0.047 nan 8.370 nan 0.000 0.564 126 A N 3.167 125.995 122.820 0.014 0.000 2.121 126 A HA -0.122 4.198 4.320 0.000 0.000 0.218 126 A C 1.616 179.226 177.584 0.044 0.000 1.154 126 A CA 1.415 53.467 52.037 0.026 0.000 0.679 126 A CB -0.017 18.991 19.000 0.013 0.000 0.795 126 A HN 0.553 nan 8.150 nan 0.000 0.458 127 D N -0.115 120.302 120.400 0.028 0.000 2.084 127 D HA -0.080 4.560 4.640 0.000 0.000 0.199 127 D C 1.910 178.253 176.300 0.072 0.000 0.981 127 D CA 1.134 55.157 54.000 0.038 0.000 0.841 127 D CB -0.148 40.660 40.800 0.013 0.000 0.997 127 D HN 0.342 nan 8.370 nan 0.000 0.454 128 L N 0.175 121.424 121.223 0.043 0.000 2.013 128 L HA -0.213 4.127 4.340 0.000 0.000 0.212 128 L C 2.686 179.579 176.870 0.039 0.000 1.073 128 L CA 1.418 56.278 54.840 0.034 0.000 0.753 128 L CB -0.504 41.565 42.059 0.017 0.000 0.890 128 L HN 0.083 nan 8.230 nan 0.000 0.432 129 R N -1.468 119.057 120.500 0.042 0.000 2.127 129 R HA -0.199 4.141 4.340 0.000 0.000 0.238 129 R C 2.357 178.688 176.300 0.051 0.000 1.134 129 R CA 1.196 57.317 56.100 0.035 0.000 0.975 129 R CB -0.555 29.765 30.300 0.033 0.000 0.865 129 R HN 0.479 nan 8.270 nan 0.000 0.447 130 H N 1.070 120.136 119.070 -0.006 0.000 2.326 130 H HA -0.037 4.519 4.556 0.000 0.000 0.301 130 H C 2.048 177.373 175.328 -0.005 0.000 1.081 130 H CA 1.644 57.688 56.048 -0.005 0.000 1.334 130 H CB 0.132 29.892 29.762 -0.004 0.000 1.385 130 H HN 0.117 nan 8.280 nan 0.000 0.504 131 I N 0.642 121.248 120.570 0.060 0.000 2.151 131 I HA -0.308 3.862 4.170 0.000 0.000 0.243 131 I C 2.754 178.844 176.117 -0.045 0.000 1.080 131 I CA 0.915 62.220 61.300 0.008 0.000 1.339 131 I CB -0.442 37.576 38.000 0.030 0.000 1.039 131 I HN 0.224 nan 8.210 nan 0.000 0.409 132 L N 1.215 122.416 121.223 -0.036 0.000 2.005 132 L HA -0.183 4.158 4.340 0.000 0.000 0.207 132 L C 2.755 179.584 176.870 -0.068 0.000 1.072 132 L CA 2.714 57.529 54.840 -0.042 0.000 0.744 132 L CB -1.172 40.871 42.059 -0.027 0.000 0.895 132 L HN 0.412 nan 8.230 nan 0.000 0.433 133 T N -3.744 110.755 114.554 -0.090 0.000 2.915 133 T HA -0.111 4.239 4.350 0.000 0.000 0.269 133 T C 1.715 176.332 174.700 -0.138 0.000 1.071 133 T CA 1.052 63.090 62.100 -0.103 0.000 1.132 133 T CB -0.474 68.335 68.868 -0.098 0.000 0.878 133 T HN 0.380 nan 8.240 nan 0.000 0.479 134 E N 1.815 121.889 120.200 -0.209 0.000 2.028 134 E HA 0.004 4.354 4.350 0.000 0.000 0.191 134 E C 2.743 179.284 176.600 -0.098 0.000 0.988 134 E CA 1.302 57.586 56.400 -0.194 0.000 0.799 134 E CB -0.769 28.777 29.700 -0.257 0.000 0.755 134 E HN 0.655 nan 8.360 nan 0.000 0.447 135 A N 1.813 124.587 122.820 -0.077 0.000 1.892 135 A HA -0.200 4.120 4.320 0.000 0.000 0.218 135 A C 2.457 180.017 177.584 -0.041 0.000 1.188 135 A CA 2.505 54.515 52.037 -0.045 0.000 0.631 135 A CB -0.728 18.251 19.000 -0.035 0.000 0.822 135 A HN 0.287 nan 8.150 nan 0.000 0.447 136 A N -0.153 122.636 122.820 -0.050 0.000 1.877 136 A HA -0.208 4.113 4.320 0.000 0.000 0.216 136 A C 1.813 179.373 177.584 -0.041 0.000 1.186 136 A CA 1.925 53.934 52.037 -0.047 0.000 0.620 136 A CB -0.660 18.309 19.000 -0.053 0.000 0.822 136 A HN 0.489 nan 8.150 nan 0.000 0.443 137 D N 0.109 120.482 120.400 -0.046 0.000 2.123 137 D HA -0.099 4.541 4.640 0.000 0.000 0.196 137 D C 2.268 178.559 176.300 -0.015 0.000 0.992 137 D CA 1.603 55.584 54.000 -0.032 0.000 0.833 137 D CB -0.499 40.276 40.800 -0.041 0.000 0.954 137 D HN 0.427 nan 8.370 nan 0.000 0.455 138 A N 1.215 124.024 122.820 -0.018 0.000 1.883 138 A HA -0.097 4.223 4.320 0.000 0.000 0.217 138 A C 2.357 179.947 177.584 0.010 0.000 1.186 138 A CA 2.523 54.557 52.037 -0.004 0.000 0.624 138 A CB -0.844 18.150 19.000 -0.009 0.000 0.822 138 A HN 0.247 nan 8.150 nan 0.000 0.444 139 A N -0.792 122.031 122.820 0.004 0.000 1.933 139 A HA -0.164 4.157 4.320 0.000 0.000 0.218 139 A C 2.242 179.853 177.584 0.046 0.000 1.175 139 A CA 1.812 53.860 52.037 0.019 0.000 0.628 139 A CB -0.416 18.583 19.000 -0.002 0.000 0.814 139 A HN 0.528 nan 8.150 nan 0.000 0.444 140 R N -0.816 119.699 120.500 0.025 0.000 2.119 140 R HA 0.064 4.404 4.340 0.000 0.000 0.222 140 R C 2.339 178.707 176.300 0.113 0.000 1.088 140 R CA 1.020 57.151 56.100 0.052 0.000 0.984 140 R CB -0.311 29.988 30.300 -0.002 0.000 0.884 140 R HN 0.485 nan 8.270 nan 0.000 0.447 141 A N -0.082 122.778 122.820 0.066 0.000 1.858 141 A HA -0.166 4.154 4.320 0.000 0.000 0.216 141 A C 2.085 179.708 177.584 0.065 0.000 1.190 141 A CA 2.130 54.201 52.037 0.056 0.000 0.617 141 A CB -1.082 17.936 19.000 0.029 0.000 0.827 141 A HN 0.372 nan 8.150 nan 0.000 0.443 142 T N -1.280 113.311 114.554 0.062 0.000 2.699 142 T HA -0.248 4.102 4.350 0.000 0.000 0.268 142 T C 1.763 176.508 174.700 0.075 0.000 1.036 142 T CA 1.858 63.990 62.100 0.053 0.000 1.147 142 T CB -0.546 68.352 68.868 0.050 0.000 0.862 142 T HN 0.579 nan 8.240 nan 0.000 0.446 143 Y N 2.142 122.438 120.300 -0.007 0.000 2.128 143 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 143 Y C 2.631 178.529 175.900 -0.003 0.000 1.154 143 Y CA 1.623 59.721 58.100 -0.004 0.000 1.149 143 Y CB -0.547 37.912 38.460 -0.002 0.000 0.976 143 Y HN 0.116 nan 8.280 nan 0.000 0.505 144 S N -0.000 115.713 115.700 0.022 0.000 2.402 144 S HA -0.207 4.263 4.470 0.000 0.000 0.229 144 S C 1.910 176.454 174.600 -0.093 0.000 1.021 144 S CA 1.287 59.448 58.200 -0.065 0.000 0.974 144 S CB -0.370 62.861 63.200 0.050 0.000 0.800 144 S HN 0.645 nan 8.310 nan 0.000 0.484 145 E N 1.218 121.386 120.200 -0.054 0.000 2.028 145 E HA -0.118 4.232 4.350 0.000 0.000 0.191 145 E C 1.982 178.529 176.600 -0.088 0.000 0.988 145 E CA 0.919 57.286 56.400 -0.055 0.000 0.799 145 E CB -0.181 29.502 29.700 -0.028 0.000 0.755 145 E HN 0.410 nan 8.360 nan 0.000 0.447 146 L N 0.636 121.797 121.223 -0.103 0.000 2.079 146 L HA -0.209 4.131 4.340 0.000 0.000 0.210 146 L C 2.709 179.478 176.870 -0.169 0.000 1.081 146 L CA 0.552 55.318 54.840 -0.122 0.000 0.752 146 L CB -0.378 41.618 42.059 -0.104 0.000 0.896 146 L HN 0.278 nan 8.230 nan 0.000 0.433 147 L N -0.147 120.929 121.223 -0.246 0.000 2.056 147 L HA -0.121 4.219 4.340 0.000 0.000 0.207 147 L C 2.584 179.366 176.870 -0.147 0.000 1.078 147 L CA 1.977 56.665 54.840 -0.252 0.000 0.749 147 L CB -0.655 41.161 42.059 -0.405 0.000 0.901 147 L HN 0.143 nan 8.230 nan 0.000 0.433 148 A N -0.677 122.070 122.820 -0.122 0.000 1.873 148 A HA -0.196 4.124 4.320 0.000 0.000 0.215 148 A C 2.304 179.831 177.584 -0.095 0.000 1.186 148 A CA 1.742 53.729 52.037 -0.083 0.000 0.616 148 A CB -0.471 18.492 19.000 -0.062 0.000 0.823 148 A HN 0.454 nan 8.150 nan 0.000 0.442 149 K N -0.453 119.883 120.400 -0.108 0.000 2.147 149 K HA -0.022 4.298 4.320 0.000 0.000 0.205 149 K C 1.757 178.241 176.600 -0.193 0.000 1.049 149 K CA 1.194 57.405 56.287 -0.125 0.000 0.936 149 K CB -0.324 32.111 32.500 -0.110 0.000 0.722 149 K HN 0.441 nan 8.250 nan 0.000 0.446 150 L N 0.755 121.847 121.223 -0.220 0.000 2.131 150 L HA -0.127 4.213 4.340 0.000 0.000 0.206 150 L C 2.160 178.807 176.870 -0.372 0.000 1.087 150 L CA 1.165 55.779 54.840 -0.376 0.000 0.767 150 L CB -0.190 41.731 42.059 -0.230 0.000 0.917 150 L HN 0.163 nan 8.230 nan 0.000 0.441 151 E N 0.111 120.233 120.200 -0.131 0.000 2.110 151 E HA -0.213 4.138 4.350 0.000 0.000 0.193 151 E C 2.284 178.855 176.600 -0.048 0.000 0.988 151 E CA 1.064 57.452 56.400 -0.019 0.000 0.804 151 E CB -0.125 29.577 29.700 0.003 0.000 0.745 151 E HN 0.500 nan 8.360 nan 0.000 0.458 152 A N 1.602 124.364 122.820 -0.096 0.000 1.930 152 A HA -0.212 4.108 4.320 0.000 0.000 0.217 152 A C 2.047 179.560 177.584 -0.118 0.000 1.175 152 A CA 1.419 53.406 52.037 -0.084 0.000 0.627 152 A CB -0.289 18.662 19.000 -0.082 0.000 0.815 152 A HN 0.042 nan 8.150 nan 0.000 0.443 153 K N -1.237 119.016 120.400 -0.246 0.000 2.025 153 K HA -0.092 4.229 4.320 0.000 0.000 0.207 153 K C 0.557 177.026 176.600 -0.219 0.000 1.049 153 K CA 1.317 57.414 56.287 -0.316 0.000 0.933 153 K CB -0.206 31.964 32.500 -0.549 0.000 0.714 153 K HN 0.405 nan 8.250 nan 0.000 0.438 154 F N 0.815 120.756 119.950 -0.015 0.000 2.693 154 F HA 0.255 4.783 4.527 0.001 0.000 0.303 154 F C 1.668 177.463 175.800 -0.009 0.000 1.143 154 F CA -0.225 57.769 58.000 -0.011 0.000 1.389 154 F CB -0.722 38.271 39.000 -0.012 0.000 1.060 154 F HN 0.047 nan 8.300 nan 0.000 0.535 155 A N 0.666 123.546 122.820 0.099 0.000 1.958 155 A HA -0.237 4.083 4.320 0.000 0.000 0.221 155 A C 1.923 179.548 177.584 0.067 0.000 1.178 155 A CA 2.065 54.139 52.037 0.062 0.000 0.642 155 A CB -0.725 18.287 19.000 0.020 0.000 0.816 155 A HN 0.492 nan 8.150 nan 0.000 0.453 156 D N -0.843 119.603 120.400 0.076 0.000 2.324 156 D HA 0.004 4.644 4.640 0.000 0.000 0.235 156 D C 0.554 176.891 176.300 0.062 0.000 1.095 156 D CA 0.170 54.206 54.000 0.060 0.000 0.871 156 D CB -0.191 40.640 40.800 0.052 0.000 0.906 156 D HN 0.465 nan 8.370 nan 0.000 0.522 157 Q N 2.093 121.940 119.800 0.077 0.000 2.322 157 Q HA 0.181 4.521 4.340 0.000 0.000 0.256 157 Q C -1.844 174.176 176.000 0.032 0.000 0.960 157 Q CA -1.852 53.976 55.803 0.042 0.000 0.934 157 Q CB 1.848 30.601 28.738 0.025 0.000 1.200 157 Q HN -0.143 nan 8.270 nan 0.000 0.435 158 P HA -0.113 nan 4.420 nan 0.000 0.216 158 P C -0.127 177.182 177.300 0.015 0.000 1.153 158 P CA 0.608 63.718 63.100 0.017 0.000 0.844 158 P CB 0.051 31.757 31.700 0.011 0.000 0.787 159 N N 0.528 119.234 118.700 0.009 0.000 2.427 159 N HA 0.093 4.833 4.740 0.000 0.000 0.269 159 N C 1.073 176.592 175.510 0.014 0.000 1.235 159 N CA 0.313 53.368 53.050 0.008 0.000 0.934 159 N CB 0.845 39.333 38.487 0.001 0.000 1.121 159 N HN -0.050 nan 8.380 nan 0.000 0.480 160 A N 5.558 128.390 122.820 0.019 0.000 1.897 160 A HA -0.055 4.265 4.320 0.000 0.000 0.215 160 A C 2.240 179.843 177.584 0.031 0.000 1.181 160 A CA 0.717 52.770 52.037 0.027 0.000 0.620 160 A CB -0.385 18.631 19.000 0.025 0.000 0.821 160 A HN 0.800 nan 8.150 nan 0.000 0.443 161 I N -0.646 119.941 120.570 0.029 0.000 2.151 161 I HA -0.274 3.896 4.170 0.000 0.000 0.243 161 I C 2.478 178.619 176.117 0.040 0.000 1.080 161 I CA 1.576 62.898 61.300 0.038 0.000 1.339 161 I CB -0.315 37.705 38.000 0.032 0.000 1.039 161 I HN 0.419 nan 8.210 nan 0.000 0.409 162 L N 0.960 122.196 121.223 0.022 0.000 2.046 162 L HA -0.200 4.140 4.340 0.000 0.000 0.208 162 L C 2.618 179.475 176.870 -0.021 0.000 1.077 162 L CA 1.760 56.600 54.840 -0.000 0.000 0.747 162 L CB -0.745 41.303 42.059 -0.019 0.000 0.896 162 L HN 0.087 nan 8.230 nan 0.000 0.432 163 R N -0.677 119.823 120.500 0.000 0.000 2.091 163 R HA -0.162 4.178 4.340 0.000 0.000 0.238 163 R C 2.435 178.777 176.300 0.071 0.000 1.136 163 R CA 1.682 57.800 56.100 0.030 0.000 0.959 163 R CB -0.126 30.220 30.300 0.076 0.000 0.856 163 R HN 0.392 nan 8.270 nan 0.000 0.437 164 R N 0.067 120.602 120.500 0.060 0.000 2.075 164 R HA -0.091 4.249 4.340 0.000 0.000 0.232 164 R C 2.395 178.729 176.300 0.057 0.000 1.126 164 R CA 1.236 57.375 56.100 0.065 0.000 0.963 164 R CB -0.222 30.114 30.300 0.060 0.000 0.858 164 R HN 0.159 nan 8.270 nan 0.000 0.435 165 K N 1.239 121.666 120.400 0.044 0.000 2.057 165 K HA -0.211 4.109 4.320 0.000 0.000 0.207 165 K C 2.015 178.604 176.600 -0.019 0.000 1.049 165 K CA 1.591 57.890 56.287 0.020 0.000 0.931 165 K CB 0.084 32.611 32.500 0.044 0.000 0.714 165 K HN 0.231 nan 8.250 nan 0.000 0.440 166 Q N -0.387 119.381 119.800 -0.054 0.000 2.124 166 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 166 Q C 2.071 178.133 176.000 0.102 0.000 0.977 166 Q CA 1.517 57.245 55.803 -0.126 0.000 0.850 166 Q CB -0.115 28.323 28.738 -0.501 0.000 0.901 166 Q HN 0.384 nan 8.270 nan 0.000 0.429 167 A N 1.079 124.030 122.820 0.218 0.000 1.873 167 A HA -0.184 4.137 4.320 0.000 0.000 0.215 167 A C 2.030 179.657 177.584 0.072 0.000 1.186 167 A CA 1.394 53.572 52.037 0.236 0.000 0.616 167 A CB -0.424 18.669 19.000 0.155 0.000 0.823 167 A HN 0.195 nan 8.150 nan 0.000 0.442 168 R N 0.131 120.655 120.500 0.041 0.000 2.066 168 R HA -0.200 4.141 4.340 0.000 0.000 0.232 168 R C 2.588 178.919 176.300 0.052 0.000 1.131 168 R CA 1.815 57.932 56.100 0.029 0.000 0.955 168 R CB -0.379 29.955 30.300 0.057 0.000 0.851 168 R HN 0.821 nan 8.270 nan 0.000 0.432 169 Q N -0.634 119.176 119.800 0.016 0.000 2.181 169 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 169 Q C 1.751 177.770 176.000 0.033 0.000 0.980 169 Q CA 1.610 57.412 55.803 -0.002 0.000 0.862 169 Q CB -0.196 28.509 28.738 -0.055 0.000 0.905 169 Q HN 0.356 nan 8.270 nan 0.000 0.429 170 A N 1.495 124.349 122.820 0.056 0.000 1.898 170 A HA 0.183 4.503 4.320 0.000 0.000 0.214 170 A C 2.444 180.057 177.584 0.047 0.000 1.183 170 A CA 1.200 53.274 52.037 0.061 0.000 0.622 170 A CB -0.828 18.231 19.000 0.099 0.000 0.824 170 A HN 0.525 nan 8.150 nan 0.000 0.444 171 A N 1.144 123.975 122.820 0.017 0.000 1.940 171 A HA -0.196 4.124 4.320 0.000 0.000 0.219 171 A C 2.056 179.761 177.584 0.202 0.000 1.176 171 A CA 2.008 54.026 52.037 -0.032 0.000 0.631 171 A CB -0.525 18.260 19.000 -0.359 0.000 0.814 171 A HN 0.640 nan 8.150 nan 0.000 0.446 172 R N 0.418 121.088 120.500 0.284 0.000 2.355 172 R HA 0.169 4.509 4.340 0.000 0.000 0.219 172 R C 1.651 178.029 176.300 0.131 0.000 1.107 172 R CA 1.318 57.576 56.100 0.264 0.000 1.021 172 R CB -1.299 29.095 30.300 0.157 0.000 0.852 172 R HN 0.319 nan 8.270 nan 0.000 0.475 173 A N 1.352 124.234 122.820 0.103 0.000 1.986 173 A HA -0.160 4.160 4.320 0.000 0.000 0.220 173 A C 2.207 179.827 177.584 0.060 0.000 1.171 173 A CA 1.960 54.035 52.037 0.063 0.000 0.640 173 A CB -0.677 18.352 19.000 0.048 0.000 0.811 173 A HN 0.364 nan 8.150 nan 0.000 0.451 174 V N -2.643 117.324 119.914 0.088 0.000 3.541 174 V HA 0.292 4.412 4.120 0.000 0.000 0.267 174 V C 0.816 176.938 176.094 0.046 0.000 1.213 174 V CA -0.087 62.255 62.300 0.069 0.000 1.149 174 V CB -1.017 30.858 31.823 0.087 0.000 0.822 174 V HN 0.341 nan 8.190 nan 0.000 0.462 175 L N 3.247 124.490 121.223 0.033 0.000 2.410 175 L HA 0.350 4.690 4.340 0.000 0.000 0.273 175 L C -1.661 175.195 176.870 -0.023 0.000 1.152 175 L CA -1.388 53.433 54.840 -0.031 0.000 0.855 175 L CB 0.560 42.564 42.059 -0.091 0.000 1.129 175 L HN 0.192 nan 8.230 nan 0.000 0.463 176 P HA 0.149 nan 4.420 nan 0.000 0.276 176 P C -0.085 177.201 177.300 -0.023 0.000 1.244 176 P CA -0.553 62.532 63.100 -0.024 0.000 0.801 176 P CB 0.775 32.458 31.700 -0.029 0.000 1.006 177 N N 1.063 119.753 118.700 -0.016 0.000 2.132 177 N HA -0.188 4.552 4.740 0.000 0.000 0.191 177 N C 1.675 177.174 175.510 -0.018 0.000 1.015 177 N CA 1.907 54.950 53.050 -0.012 0.000 0.864 177 N CB -0.921 37.557 38.487 -0.014 0.000 1.006 177 N HN 0.546 nan 8.380 nan 0.000 0.430 178 A N 0.075 122.881 122.820 -0.024 0.000 2.168 178 A HA 0.002 4.322 4.320 0.000 0.000 0.215 178 A C 0.876 178.440 177.584 -0.034 0.000 1.152 178 A CA 0.435 52.456 52.037 -0.027 0.000 0.716 178 A CB -0.603 18.380 19.000 -0.028 0.000 0.794 178 A HN 0.177 nan 8.150 nan 0.000 0.465 179 T N 1.726 116.255 114.554 -0.040 0.000 2.905 179 T HA 0.052 4.402 4.350 0.000 0.000 0.299 179 T C 0.206 174.879 174.700 -0.044 0.000 1.024 179 T CA 0.139 62.208 62.100 -0.053 0.000 1.151 179 T CB 0.308 69.135 68.868 -0.068 0.000 0.987 179 T HN 0.533 nan 8.240 nan 0.000 0.535 180 E N 1.689 121.862 120.200 -0.045 0.000 2.360 180 E HA 0.193 4.543 4.350 0.000 0.000 0.269 180 E C 0.015 176.593 176.600 -0.036 0.000 1.022 180 E CA -0.019 56.357 56.400 -0.040 0.000 0.887 180 E CB 0.716 30.392 29.700 -0.039 0.000 0.990 180 E HN 0.607 nan 8.360 nan 0.000 0.426 181 T N 3.247 117.780 114.554 -0.035 0.000 2.907 181 T HA 0.621 4.972 4.350 0.000 0.000 0.290 181 T C -1.091 173.585 174.700 -0.039 0.000 1.066 181 T CA -0.668 61.417 62.100 -0.025 0.000 1.012 181 T CB 0.953 69.809 68.868 -0.020 0.000 1.184 181 T HN 0.500 nan 8.240 nan 0.000 0.522 182 R N 1.149 121.639 120.500 -0.018 0.000 2.673 182 R HA 0.794 5.135 4.340 0.000 0.000 0.281 182 R C -1.371 174.956 176.300 0.045 0.000 0.991 182 R CA -0.823 55.245 56.100 -0.055 0.000 0.896 182 R CB 2.265 32.552 30.300 -0.022 0.000 1.201 182 R HN 0.641 nan 8.270 nan 0.000 0.457 183 I N 1.254 121.849 120.570 0.042 0.000 2.743 183 I HA 0.259 4.430 4.170 0.000 0.000 0.292 183 I C -1.439 174.840 176.117 0.270 0.000 1.343 183 I CA -0.934 60.461 61.300 0.159 0.000 1.038 183 I CB 2.319 40.378 38.000 0.098 0.000 1.311 183 I HN 0.316 nan 8.210 nan 0.000 0.426 184 V N 7.441 127.548 119.914 0.322 0.000 2.383 184 V HA 0.405 4.525 4.120 0.000 0.000 0.275 184 V C -0.326 175.933 176.094 0.275 0.000 1.036 184 V CA -0.423 62.071 62.300 0.323 0.000 0.889 184 V CB 1.374 33.341 31.823 0.240 0.000 0.985 184 V HN 0.417 nan 8.190 nan 0.000 0.459 185 V N 4.381 124.475 119.914 0.300 0.000 2.409 185 V HA 0.515 4.635 4.120 0.000 0.000 0.291 185 V C 0.131 176.411 176.094 0.310 0.000 1.020 185 V CA -0.306 62.142 62.300 0.247 0.000 0.848 185 V CB 1.974 33.939 31.823 0.237 0.000 0.990 185 V HN 0.908 nan 8.190 nan 0.000 0.430 186 T N 3.540 118.191 114.554 0.162 0.000 2.824 186 T HA 0.796 5.146 4.350 0.000 0.000 0.282 186 T C 0.174 174.942 174.700 0.113 0.000 0.993 186 T CA -0.443 61.777 62.100 0.200 0.000 0.967 186 T CB 1.721 70.642 68.868 0.088 0.000 0.960 186 T HN 1.041 nan 8.240 nan 0.000 0.441 187 G N 2.215 111.118 108.800 0.172 0.000 2.704 187 G HA2 0.565 4.525 3.960 0.000 0.000 0.293 187 G HA3 0.565 4.525 3.960 0.000 0.000 0.293 187 G C -0.865 174.049 174.900 0.023 0.000 1.421 187 G CA -1.080 43.842 45.100 -0.297 0.000 0.870 187 G HN 0.751 nan 8.290 nan 0.000 0.492 188 N N -1.014 117.611 118.700 -0.126 0.000 2.381 188 N HA 0.184 4.925 4.740 0.000 0.000 0.254 188 N C 0.751 176.462 175.510 0.334 0.000 1.264 188 N CA -0.494 52.586 53.050 0.050 0.000 0.942 188 N CB 0.618 39.056 38.487 -0.082 0.000 1.190 188 N HN 0.377 nan 8.380 nan 0.000 0.495 189 Y N -0.875 119.600 120.300 0.292 0.000 2.165 189 Y HA -0.095 4.455 4.550 0.000 0.000 0.286 189 Y C 2.562 178.631 175.900 0.283 0.000 1.155 189 Y CA 1.251 59.584 58.100 0.388 0.000 1.164 189 Y CB -0.684 37.886 38.460 0.183 0.000 0.978 189 Y HN 0.651 nan 8.280 nan 0.000 0.513 190 R N 0.261 120.927 120.500 0.277 0.000 2.081 190 R HA -0.143 4.197 4.340 0.000 0.000 0.235 190 R C 2.379 178.737 176.300 0.096 0.000 1.131 190 R CA 1.287 57.470 56.100 0.139 0.000 0.960 190 R CB -0.359 29.965 30.300 0.040 0.000 0.856 190 R HN 0.260 nan 8.270 nan 0.000 0.436 191 A N 0.282 123.064 122.820 -0.063 0.000 1.908 191 A HA -0.190 4.130 4.320 0.000 0.000 0.218 191 A C 1.922 179.527 177.584 0.036 0.000 1.181 191 A CA 1.406 53.264 52.037 -0.299 0.000 0.627 191 A CB -1.082 17.315 19.000 -1.005 0.000 0.818 191 A HN 0.602 nan 8.150 nan 0.000 0.445 192 W N -0.354 121.146 121.300 0.332 0.000 2.335 192 W HA -0.150 4.510 4.660 0.000 0.000 0.311 192 W C 2.688 179.518 176.519 0.519 0.000 1.213 192 W CA 1.429 59.126 57.345 0.586 0.000 1.274 192 W CB -0.186 29.637 29.460 0.605 0.000 1.148 192 W HN 0.245 nan 8.180 nan 0.000 0.498 193 R N -0.949 119.971 120.500 0.700 0.000 2.091 193 R HA -0.231 4.109 4.340 0.000 0.000 0.238 193 R C 1.924 178.457 176.300 0.388 0.000 1.136 193 R CA 1.978 58.383 56.100 0.508 0.000 0.959 193 R CB -0.896 29.636 30.300 0.387 0.000 0.856 193 R HN 0.284 nan 8.270 nan 0.000 0.437 194 H N -0.061 119.165 119.070 0.259 0.000 2.321 194 H HA -0.172 4.384 4.556 0.001 0.000 0.300 194 H C 1.754 177.220 175.328 0.229 0.000 1.087 194 H CA 1.970 58.146 56.048 0.213 0.000 1.319 194 H CB -0.272 29.595 29.762 0.174 0.000 1.379 194 H HN 0.191 nan 8.280 nan 0.000 0.501 195 F N 0.546 120.539 119.950 0.073 0.000 2.126 195 F HA -0.159 4.369 4.527 0.000 0.000 0.299 195 F C 2.106 177.833 175.800 -0.122 0.000 1.096 195 F CA 1.647 59.527 58.000 -0.199 0.000 1.255 195 F CB -0.577 38.330 39.000 -0.155 0.000 0.997 195 F HN 0.216 nan 8.300 nan 0.000 0.479 196 I N 0.437 120.899 120.570 -0.179 0.000 2.179 196 I HA -0.314 3.856 4.170 0.000 0.000 0.242 196 I C 2.751 178.690 176.117 -0.295 0.000 1.088 196 I CA 1.307 62.367 61.300 -0.400 0.000 1.357 196 I CB -1.030 36.666 38.000 -0.507 0.000 1.051 196 I HN 0.267 nan 8.210 nan 0.000 0.409 197 A N 0.523 123.295 122.820 -0.079 0.000 1.908 197 A HA -0.210 4.111 4.320 0.000 0.000 0.218 197 A C 2.303 179.862 177.584 -0.042 0.000 1.181 197 A CA 1.600 53.703 52.037 0.111 0.000 0.627 197 A CB -0.377 18.750 19.000 0.211 0.000 0.818 197 A HN 0.297 nan 8.150 nan 0.000 0.445 198 M N -1.278 118.219 119.600 -0.171 0.000 2.236 198 M HA 0.048 4.529 4.480 0.000 0.000 0.266 198 M C 1.884 178.117 176.300 -0.112 0.000 1.070 198 M CA 1.171 56.403 55.300 -0.115 0.000 1.137 198 M CB -0.919 31.641 32.600 -0.067 0.000 1.378 198 M HN 0.262 nan 8.290 nan 0.000 0.426 199 R N -0.435 119.891 120.500 -0.291 0.000 2.225 199 R HA 0.319 4.659 4.340 0.000 0.000 0.194 199 R C 1.332 177.474 176.300 -0.263 0.000 0.957 199 R CA 0.667 56.579 56.100 -0.313 0.000 1.042 199 R CB -0.591 29.335 30.300 -0.624 0.000 1.004 199 R HN 0.249 nan 8.270 nan 0.000 0.509 200 A N 1.765 124.422 122.820 -0.273 0.000 2.412 200 A HA 0.124 4.444 4.320 0.000 0.000 0.253 200 A C 0.610 178.139 177.584 -0.093 0.000 1.334 200 A CA -0.005 51.925 52.037 -0.178 0.000 0.929 200 A CB -0.404 18.483 19.000 -0.189 0.000 0.983 200 A HN 0.225 nan 8.150 nan 0.000 0.508 201 S N -1.009 114.646 115.700 -0.075 0.000 2.704 201 S HA 0.353 4.823 4.470 0.000 0.000 0.305 201 S C 0.810 175.358 174.600 -0.086 0.000 1.107 201 S CA 0.113 58.280 58.200 -0.055 0.000 0.993 201 S CB 1.134 64.332 63.200 -0.004 0.000 1.110 201 S HN 0.502 nan 8.310 nan 0.000 0.534 202 E N -0.000 120.103 120.200 -0.161 0.000 2.268 202 E HA -0.192 4.158 4.350 0.000 0.000 0.195 202 E C 1.011 177.502 176.600 -0.182 0.000 0.995 202 E CA 1.111 57.397 56.400 -0.190 0.000 0.836 202 E CB -0.505 29.052 29.700 -0.238 0.000 0.763 202 E HN 0.764 nan 8.360 nan 0.000 0.491 203 H N 0.999 120.060 119.070 -0.015 0.000 2.495 203 H HA 0.233 4.790 4.556 0.000 0.000 0.287 203 H C 0.884 176.202 175.328 -0.016 0.000 1.033 203 H CA 0.870 56.911 56.048 -0.013 0.000 1.307 203 H CB -0.112 29.646 29.762 -0.007 0.000 1.401 203 H HN 0.297 nan 8.280 nan 0.000 0.555 204 A N 1.100 123.965 122.820 0.074 0.000 2.304 204 A HA 0.075 4.395 4.320 0.000 0.000 0.271 204 A C 0.393 177.982 177.584 0.008 0.000 1.091 204 A CA -0.559 51.497 52.037 0.032 0.000 0.812 204 A CB 0.482 19.480 19.000 -0.003 0.000 1.056 204 A HN 0.203 nan 8.150 nan 0.000 0.489 205 D N 0.472 120.876 120.400 0.007 0.000 2.506 205 D HA 0.008 4.648 4.640 0.000 0.000 0.234 205 D C 1.651 177.943 176.300 -0.014 0.000 1.143 205 D CA 0.660 54.658 54.000 -0.003 0.000 0.871 205 D CB 0.959 41.759 40.800 -0.000 0.000 1.190 205 D HN 0.397 nan 8.370 nan 0.000 0.459 206 V N 1.676 121.580 119.914 -0.017 0.000 2.490 206 V HA -0.173 3.947 4.120 0.000 0.000 0.250 206 V C 2.116 178.195 176.094 -0.025 0.000 1.061 206 V CA 1.795 64.081 62.300 -0.025 0.000 1.064 206 V CB -0.648 31.162 31.823 -0.023 0.000 0.670 206 V HN 0.666 nan 8.190 nan 0.000 0.461 207 E N 0.374 120.564 120.200 -0.017 0.000 2.047 207 E HA -0.189 4.161 4.350 0.000 0.000 0.191 207 E C 2.151 178.745 176.600 -0.010 0.000 0.987 207 E CA 1.760 58.151 56.400 -0.015 0.000 0.799 207 E CB -0.130 29.563 29.700 -0.011 0.000 0.752 207 E HN 0.698 nan 8.360 nan 0.000 0.449 208 I N 0.514 121.084 120.570 0.000 0.000 2.617 208 I HA -0.168 4.002 4.170 0.000 0.000 0.256 208 I C 2.622 178.717 176.117 -0.037 0.000 1.167 208 I CA 0.527 61.840 61.300 0.021 0.000 1.469 208 I CB -0.044 37.993 38.000 0.061 0.000 1.098 208 I HN 0.047 nan 8.210 nan 0.000 0.436 209 R N 0.816 121.280 120.500 -0.060 0.000 2.081 209 R HA -0.226 4.114 4.340 0.000 0.000 0.235 209 R C 2.501 178.749 176.300 -0.088 0.000 1.131 209 R CA 1.639 57.682 56.100 -0.095 0.000 0.960 209 R CB -0.271 29.984 30.300 -0.074 0.000 0.856 209 R HN 0.325 nan 8.270 nan 0.000 0.436 210 R N 0.402 120.865 120.500 -0.061 0.000 2.075 210 R HA -0.150 4.191 4.340 0.000 0.000 0.232 210 R C 2.347 178.607 176.300 -0.066 0.000 1.126 210 R CA 1.387 57.451 56.100 -0.060 0.000 0.963 210 R CB -0.355 29.917 30.300 -0.047 0.000 0.858 210 R HN 0.226 nan 8.270 nan 0.000 0.435 211 L N 0.865 122.062 121.223 -0.042 0.000 2.012 211 L HA -0.094 4.246 4.340 0.000 0.000 0.210 211 L C 2.293 179.153 176.870 -0.017 0.000 1.073 211 L CA 2.264 57.091 54.840 -0.022 0.000 0.748 211 L CB -0.840 41.251 42.059 0.053 0.000 0.891 211 L HN 0.254 nan 8.230 nan 0.000 0.431 212 A N -0.167 122.626 122.820 -0.044 0.000 1.883 212 A HA -0.204 4.116 4.320 0.000 0.000 0.217 212 A C 2.201 179.689 177.584 -0.160 0.000 1.186 212 A CA 2.088 54.031 52.037 -0.157 0.000 0.624 212 A CB -0.841 17.890 19.000 -0.448 0.000 0.822 212 A HN 0.473 nan 8.150 nan 0.000 0.444 213 I N -0.213 120.267 120.570 -0.150 0.000 2.226 213 I HA -0.195 3.975 4.170 0.000 0.000 0.245 213 I C 2.464 178.489 176.117 -0.154 0.000 1.100 213 I CA 2.031 63.247 61.300 -0.140 0.000 1.374 213 I CB -1.295 36.643 38.000 -0.103 0.000 1.057 213 I HN 0.461 nan 8.210 nan 0.000 0.413 214 E N 0.739 120.845 120.200 -0.157 0.000 2.077 214 E HA -0.177 4.174 4.350 0.000 0.000 0.193 214 E C 2.411 178.831 176.600 -0.299 0.000 0.989 214 E CA 1.541 57.826 56.400 -0.191 0.000 0.800 214 E CB -0.295 29.300 29.700 -0.175 0.000 0.746 214 E HN 0.440 nan 8.360 nan 0.000 0.452 215 C N 0.102 119.179 119.300 -0.371 0.000 2.413 215 C HA -0.112 4.348 4.460 0.000 0.000 0.276 215 C C 2.642 177.355 174.990 -0.461 0.000 1.236 215 C CA 0.931 59.590 59.018 -0.599 0.000 1.735 215 C CB -1.249 26.208 27.740 -0.472 0.000 2.031 215 C HN 0.567 nan 8.230 nan 0.000 0.474 216 L N 1.286 122.298 121.223 -0.352 0.000 2.083 216 L HA -0.125 4.215 4.340 0.000 0.000 0.209 216 L C 2.608 179.289 176.870 -0.316 0.000 1.083 216 L CA 1.835 56.436 54.840 -0.398 0.000 0.752 216 L CB -0.657 41.218 42.059 -0.308 0.000 0.899 216 L HN 0.244 nan 8.230 nan 0.000 0.433 217 R N -0.958 119.412 120.500 -0.218 0.000 2.075 217 R HA -0.124 4.216 4.340 0.000 0.000 0.232 217 R C 2.298 178.520 176.300 -0.129 0.000 1.126 217 R CA 1.823 57.840 56.100 -0.139 0.000 0.963 217 R CB -0.331 29.908 30.300 -0.102 0.000 0.858 217 R HN 0.580 nan 8.270 nan 0.000 0.435 218 Q N 0.287 120.000 119.800 -0.146 0.000 2.123 218 Q HA -0.063 4.278 4.340 0.000 0.000 0.199 218 Q C 2.221 178.182 176.000 -0.065 0.000 0.966 218 Q CA 0.940 56.714 55.803 -0.048 0.000 0.845 218 Q CB 0.046 28.820 28.738 0.061 0.000 0.907 218 Q HN 0.334 nan 8.270 nan 0.000 0.439 219 L N 0.244 121.334 121.223 -0.222 0.000 2.046 219 L HA -0.169 4.171 4.340 0.000 0.000 0.208 219 L C 2.518 179.215 176.870 -0.289 0.000 1.077 219 L CA 1.034 55.627 54.840 -0.412 0.000 0.747 219 L CB -0.565 40.853 42.059 -1.068 0.000 0.896 219 L HN 0.189 nan 8.230 nan 0.000 0.432 220 A N -0.041 122.630 122.820 -0.248 0.000 1.933 220 A HA -0.179 4.142 4.320 0.000 0.000 0.218 220 A C 2.520 180.123 177.584 0.031 0.000 1.175 220 A CA 1.752 53.790 52.037 0.001 0.000 0.628 220 A CB -0.675 18.337 19.000 0.019 0.000 0.814 220 A HN 0.411 nan 8.150 nan 0.000 0.444 221 A N -0.062 122.754 122.820 -0.006 0.000 1.877 221 A HA -0.017 4.304 4.320 0.000 0.000 0.216 221 A C 2.295 179.899 177.584 0.034 0.000 1.186 221 A CA 2.215 54.262 52.037 0.017 0.000 0.620 221 A CB -1.220 17.784 19.000 0.007 0.000 0.822 221 A HN 1.164 nan 8.150 nan 0.000 0.443 222 V N -4.066 115.865 119.914 0.029 0.000 2.809 222 V HA 0.437 4.557 4.120 0.000 0.000 0.256 222 V C 1.189 177.343 176.094 0.099 0.000 1.080 222 V CA 1.169 63.505 62.300 0.060 0.000 1.102 222 V CB -0.713 31.141 31.823 0.052 0.000 0.705 222 V HN 0.852 nan 8.190 nan 0.000 0.475 223 A N 1.834 124.706 122.820 0.087 0.000 3.159 223 A HA 0.662 4.983 4.320 0.000 0.000 0.330 223 A C -2.633 175.004 177.584 0.088 0.000 1.032 223 A CA -1.347 50.730 52.037 0.065 0.000 0.841 223 A CB 0.085 18.980 19.000 -0.175 0.000 1.093 223 A HN 0.424 nan 8.150 nan 0.000 0.478 224 P HA 0.297 nan 4.420 nan 0.000 0.268 224 P C 0.883 178.229 177.300 0.078 0.000 1.205 224 P CA 1.632 64.786 63.100 0.090 0.000 0.771 224 P CB 1.479 33.225 31.700 0.077 0.000 0.858 225 A N 1.937 124.806 122.820 0.082 0.000 3.681 225 A HA -0.239 4.082 4.320 0.000 0.000 0.238 225 A C 1.599 179.192 177.584 0.016 0.000 0.760 225 A CA 1.364 53.437 52.037 0.060 0.000 1.474 225 A CB -2.768 16.271 19.000 0.064 0.000 1.081 225 A HN 0.317 nan 8.150 nan 0.000 0.696 226 V N -1.707 118.171 119.914 -0.060 0.000 2.490 226 V HA -0.111 4.009 4.120 0.000 0.000 0.250 226 V C 1.799 177.623 176.094 -0.451 0.000 1.061 226 V CA 2.506 64.615 62.300 -0.319 0.000 1.064 226 V CB -0.713 30.704 31.823 -0.677 0.000 0.670 226 V HN 0.668 nan 8.190 nan 0.000 0.461 227 F N -0.854 119.142 119.950 0.076 0.000 2.683 227 F HA 0.523 5.050 4.527 0.001 0.000 0.306 227 F C 1.878 177.817 175.800 0.230 0.000 1.102 227 F CA 0.393 58.522 58.000 0.216 0.000 1.244 227 F CB -0.248 38.821 39.000 0.115 0.000 1.029 227 F HN -0.007 nan 8.300 nan 0.000 0.545 228 A N 0.553 123.513 122.820 0.233 0.000 2.019 228 A HA -0.186 4.134 4.320 0.000 0.000 0.219 228 A C 2.057 179.713 177.584 0.120 0.000 1.164 228 A CA 1.892 54.025 52.037 0.160 0.000 0.644 228 A CB -0.617 18.441 19.000 0.096 0.000 0.805 228 A HN 0.466 nan 8.150 nan 0.000 0.449 229 D N -1.129 119.312 120.400 0.069 0.000 2.348 229 D HA -0.065 4.575 4.640 0.000 0.000 0.216 229 D C -0.116 176.102 176.300 -0.137 0.000 0.970 229 D CA 0.096 54.062 54.000 -0.058 0.000 0.889 229 D CB -0.341 40.374 40.800 -0.142 0.000 0.912 229 D HN 0.388 nan 8.370 nan 0.000 0.524 230 F N 1.888 121.889 119.950 0.085 0.000 2.445 230 F HA 0.201 4.728 4.527 0.000 0.000 0.359 230 F C 1.062 176.891 175.800 0.049 0.000 1.101 230 F CA -0.278 57.766 58.000 0.073 0.000 1.177 230 F CB 0.832 39.895 39.000 0.105 0.000 1.110 230 F HN -0.291 nan 8.300 nan 0.000 0.522 231 E N 3.272 123.576 120.200 0.172 0.000 2.151 231 E HA 0.291 4.642 4.350 0.000 0.000 0.275 231 E C -0.797 175.864 176.600 0.101 0.000 0.936 231 E CA -0.617 55.847 56.400 0.106 0.000 0.777 231 E CB 2.426 32.158 29.700 0.054 0.000 1.108 231 E HN 0.225 nan 8.360 nan 0.000 0.401 232 V N 3.573 123.530 119.914 0.071 0.000 2.432 232 V HA 0.181 4.302 4.120 0.000 0.000 0.271 232 V C 0.569 176.676 176.094 0.022 0.000 1.046 232 V CA -0.155 62.169 62.300 0.039 0.000 0.945 232 V CB 0.822 32.655 31.823 0.018 0.000 0.992 232 V HN 0.726 nan 8.190 nan 0.000 0.471 233 T N 1.078 115.640 114.554 0.013 0.000 2.932 233 T HA 0.610 4.960 4.350 0.000 0.000 0.289 233 T C -0.278 174.417 174.700 -0.008 0.000 1.039 233 T CA -0.735 61.367 62.100 0.003 0.000 1.024 233 T CB 1.790 70.659 68.868 0.002 0.000 1.090 233 T HN 0.498 nan 8.240 nan 0.000 0.496 234 T N 2.763 117.311 114.554 -0.010 0.000 2.771 234 T HA 0.508 4.858 4.350 0.000 0.000 0.281 234 T C 0.343 175.032 174.700 -0.017 0.000 0.982 234 T CA -0.751 61.340 62.100 -0.015 0.000 0.978 234 T CB 0.561 69.421 68.868 -0.013 0.000 0.930 234 T HN 0.478 nan 8.240 nan 0.000 0.447 235 L N 1.889 123.098 121.223 -0.022 0.000 2.475 235 L HA 0.334 4.675 4.340 0.000 0.000 0.253 235 L C 2.097 178.955 176.870 -0.020 0.000 1.198 235 L CA -0.732 54.093 54.840 -0.024 0.000 0.814 235 L CB 0.137 42.178 42.059 -0.031 0.000 1.134 235 L HN 0.812 nan 8.230 nan 0.000 0.478 236 A N 1.226 124.035 122.820 -0.019 0.000 1.927 236 A HA -0.249 4.071 4.320 0.000 0.000 0.220 236 A C 1.559 179.134 177.584 -0.015 0.000 1.185 236 A CA 2.133 54.161 52.037 -0.016 0.000 0.639 236 A CB -0.731 18.260 19.000 -0.015 0.000 0.820 236 A HN 0.949 nan 8.150 nan 0.000 0.451 237 D N -1.970 118.420 120.400 -0.018 0.000 2.352 237 D HA 0.259 4.899 4.640 0.000 0.000 0.232 237 D C 1.170 177.459 176.300 -0.017 0.000 1.055 237 D CA 1.008 54.998 54.000 -0.017 0.000 0.891 237 D CB -0.799 39.990 40.800 -0.018 0.000 0.897 237 D HN 0.947 nan 8.370 nan 0.000 0.529 238 G N 0.134 108.923 108.800 -0.018 0.000 2.179 238 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 238 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 238 G C 0.536 175.423 174.900 -0.022 0.000 0.977 238 G CA 0.676 45.765 45.100 -0.018 0.000 0.641 238 G HN 0.793 nan 8.290 nan 0.000 0.533 239 T N -1.414 113.125 114.554 -0.025 0.000 2.828 239 T HA 0.627 4.977 4.350 0.000 0.000 0.290 239 T C -0.055 174.626 174.700 -0.032 0.000 1.019 239 T CA -0.010 62.072 62.100 -0.030 0.000 1.031 239 T CB 2.120 70.967 68.868 -0.034 0.000 1.001 239 T HN 0.395 nan 8.240 nan 0.000 0.531 240 E N -0.022 120.156 120.200 -0.037 0.000 2.212 240 E HA 0.598 4.948 4.350 0.000 0.000 0.268 240 E C -0.442 176.133 176.600 -0.042 0.000 0.902 240 E CA -1.172 55.207 56.400 -0.035 0.000 0.779 240 E CB 2.144 31.823 29.700 -0.035 0.000 1.172 240 E HN 0.700 nan 8.360 nan 0.000 0.409 241 V N -1.567 118.328 119.914 -0.033 0.000 3.126 241 V HA 0.973 5.094 4.120 0.000 0.000 0.314 241 V C -0.897 175.196 176.094 -0.002 0.000 1.138 241 V CA -0.989 61.292 62.300 -0.032 0.000 1.034 241 V CB 1.733 33.534 31.823 -0.037 0.000 1.075 241 V HN 0.730 nan 8.190 nan 0.000 0.442 242 A N 1.029 123.862 122.820 0.022 0.000 2.374 242 A HA 0.893 5.214 4.320 0.000 0.000 0.305 242 A C -0.257 177.449 177.584 0.204 0.000 1.053 242 A CA -0.487 51.617 52.037 0.111 0.000 0.726 242 A CB 1.639 20.682 19.000 0.072 0.000 1.229 242 A HN 1.099 nan 8.150 nan 0.000 0.431 243 T N 1.104 115.786 114.554 0.212 0.000 2.886 243 T HA 0.660 5.010 4.350 0.000 0.000 0.292 243 T C -0.467 174.242 174.700 0.014 0.000 1.012 243 T CA -0.513 61.664 62.100 0.128 0.000 0.982 243 T CB 1.628 70.524 68.868 0.047 0.000 1.018 243 T HN 0.811 nan 8.240 nan 0.000 0.451 244 S N 2.057 117.665 115.700 -0.154 0.000 2.521 244 S HA 0.554 5.025 4.470 0.000 0.000 0.295 244 S C -1.748 172.743 174.600 -0.182 0.000 1.098 244 S CA -1.827 56.165 58.200 -0.347 0.000 0.999 244 S CB 1.429 64.079 63.200 -0.918 0.000 1.034 244 S HN 0.488 nan 8.310 nan 0.000 0.483 245 P HA 0.045 nan 4.420 nan 0.000 0.226 245 P C 0.771 178.034 177.300 -0.061 0.000 1.153 245 P CA 0.712 63.770 63.100 -0.071 0.000 0.777 245 P CB 0.047 31.716 31.700 -0.052 0.000 0.794 246 L N -1.215 119.949 121.223 -0.099 0.000 2.629 246 L HA 0.268 4.609 4.340 0.000 0.000 0.230 246 L C 1.402 178.234 176.870 -0.062 0.000 1.151 246 L CA -0.628 54.195 54.840 -0.028 0.000 0.924 246 L CB -0.709 41.368 42.059 0.031 0.000 1.137 246 L HN -0.117 nan 8.230 nan 0.000 0.457 247 A N 0.000 122.760 122.820 -0.100 0.000 2.254 247 A HA 0.000 4.320 4.320 0.000 0.000 0.244 247 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 247 A CB 0.000 19.006 19.000 0.011 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486