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 1tpp_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.101 176.117 -0.027 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 4.086 123.998 119.914 -0.002 0.000 2.439 17 V HA 0.700 4.822 4.120 0.003 0.000 0.282 17 V C 1.200 177.300 176.094 0.011 0.000 1.039 17 V CA 0.456 62.755 62.300 -0.002 0.000 0.913 17 V CB 1.235 33.062 31.823 0.008 0.000 0.983 17 V HN 1.129 nan 8.190 nan 0.000 0.460 18 G N 3.344 112.145 108.800 0.002 0.000 2.147 18 G HA2 -0.125 3.837 3.960 0.003 0.000 0.244 18 G HA3 -0.125 3.837 3.960 0.003 0.000 0.244 18 G C 0.412 175.331 174.900 0.032 0.000 1.005 18 G CA 0.161 45.263 45.100 0.003 0.000 0.713 18 G HN 1.326 nan 8.290 nan 0.000 0.515 19 G N -0.934 107.886 108.800 0.033 0.000 2.795 19 G HA2 0.902 4.864 3.960 0.003 0.000 0.267 19 G HA3 0.902 4.864 3.960 0.003 0.000 0.267 19 G C -0.356 174.610 174.900 0.110 0.000 1.362 19 G CA -0.532 44.605 45.100 0.063 0.000 1.048 19 G HN 1.153 nan 8.290 nan 0.000 0.547 20 Y N -3.149 117.133 120.300 -0.030 0.000 2.633 20 Y HA 0.725 5.275 4.550 0.001 0.000 0.339 20 Y C -0.094 175.780 175.900 -0.042 0.000 1.045 20 Y CA -1.301 56.781 58.100 -0.031 0.000 1.098 20 Y CB 0.958 39.403 38.460 -0.025 0.000 1.296 20 Y HN 0.362 nan 8.280 nan 0.000 0.494 21 T N 1.435 116.013 114.554 0.041 0.000 2.737 21 T HA 0.115 4.467 4.350 0.003 0.000 0.296 21 T C 0.661 175.328 174.700 -0.055 0.000 0.922 21 T CA -0.416 61.649 62.100 -0.058 0.000 1.079 21 T CB 0.251 69.128 68.868 0.016 0.000 0.892 21 T HN 0.905 nan 8.240 nan 0.000 0.514 22 c N 2.851 121.327 118.600 -0.207 0.000 2.425 22 c HA 0.315 4.887 4.570 0.003 0.000 0.277 22 c C 1.691 175.771 174.090 -0.017 0.000 1.280 22 c CA 0.459 56.689 56.329 -0.164 0.000 1.744 22 c CB -1.589 40.776 42.510 -0.241 0.000 1.989 22 c HN 1.216 nan 8.230 nan 0.000 0.491 23 G N -0.711 108.074 108.800 -0.026 0.000 2.770 23 G HA2 0.395 4.357 3.960 0.003 0.000 0.686 23 G HA3 0.395 4.357 3.960 0.003 0.000 0.686 23 G C -0.480 174.412 174.900 -0.014 0.000 1.180 23 G CA -0.491 44.610 45.100 0.003 0.000 0.767 23 G HN 1.026 nan 8.290 nan 0.000 0.646 24 A N 2.329 125.153 122.820 0.006 0.000 2.545 24 A HA 0.502 4.824 4.320 0.003 0.000 0.253 24 A C 1.422 179.006 177.584 0.000 0.000 1.074 24 A CA 0.949 52.995 52.037 0.014 0.000 0.760 24 A CB -0.202 18.814 19.000 0.028 0.000 1.005 24 A HN 2.014 nan 8.150 nan 0.000 0.506 25 N N 1.418 120.113 118.700 -0.008 0.000 2.721 25 N HA -0.189 4.553 4.740 0.003 0.000 0.249 25 N C 0.842 176.325 175.510 -0.044 0.000 1.072 25 N CA 1.493 54.528 53.050 -0.025 0.000 0.710 25 N CB -1.794 36.691 38.487 -0.002 0.000 0.993 25 N HN 1.065 nan 8.380 nan 0.000 0.547 26 T N -4.413 110.104 114.554 -0.062 0.000 3.081 26 T HA 0.195 4.547 4.350 0.003 0.000 0.255 26 T C 0.846 175.478 174.700 -0.113 0.000 1.113 26 T CA 0.406 62.472 62.100 -0.056 0.000 1.082 26 T CB 0.407 69.260 68.868 -0.026 0.000 0.939 26 T HN 0.048 nan 8.240 nan 0.000 0.506 27 V N 3.134 122.919 119.914 -0.216 0.000 2.326 27 V HA 0.318 4.440 4.120 0.003 0.000 0.254 27 V C -1.899 173.819 176.094 -0.627 0.000 1.022 27 V CA -1.535 60.489 62.300 -0.461 0.000 1.074 27 V CB 0.906 32.441 31.823 -0.481 0.000 1.305 27 V HN 0.181 nan 8.190 nan 0.000 0.506 28 P HA -0.077 nan 4.420 nan 0.000 0.233 28 P C 1.069 178.301 177.300 -0.113 0.000 1.167 28 P CA 0.858 63.855 63.100 -0.172 0.000 0.770 28 P CB -0.030 31.655 31.700 -0.026 0.000 0.837 29 Y N -1.376 118.949 120.300 0.042 0.000 2.511 29 Y HA 0.310 4.861 4.550 0.002 0.000 0.279 29 Y C 1.080 177.020 175.900 0.067 0.000 1.157 29 Y CA -0.954 57.178 58.100 0.054 0.000 1.300 29 Y CB -1.261 37.227 38.460 0.047 0.000 1.052 29 Y HN -0.143 nan 8.280 nan 0.000 0.529 30 Q N 2.727 122.425 119.800 -0.170 0.000 2.296 30 Q HA 0.408 4.750 4.340 0.003 0.000 0.262 30 Q C -0.485 175.607 176.000 0.155 0.000 0.981 30 Q CA -0.581 55.215 55.803 -0.011 0.000 0.905 30 Q CB 1.372 29.989 28.738 -0.201 0.000 1.186 30 Q HN 0.343 nan 8.270 nan 0.000 0.399 31 V N 1.636 121.681 119.914 0.217 0.000 2.881 31 V HA 0.843 4.965 4.120 0.003 0.000 0.316 31 V C -0.772 175.514 176.094 0.321 0.000 1.070 31 V CA -0.501 61.938 62.300 0.230 0.000 0.976 31 V CB 2.060 33.967 31.823 0.140 0.000 1.038 31 V HN 0.789 nan 8.190 nan 0.000 0.446 32 S N 3.719 119.521 115.700 0.170 0.000 2.454 32 S HA 0.667 5.139 4.470 0.003 0.000 0.306 32 S C -0.716 173.824 174.600 -0.099 0.000 1.100 32 S CA -0.792 57.457 58.200 0.081 0.000 1.087 32 S CB 0.695 63.733 63.200 -0.271 0.000 1.019 32 S HN 0.821 nan 8.310 nan 0.000 0.480 33 L N 5.260 126.303 121.223 -0.300 0.000 2.276 33 L HA 0.497 4.839 4.340 0.003 0.000 0.286 33 L C 0.654 177.157 176.870 -0.612 0.000 1.061 33 L CA -0.612 53.913 54.840 -0.524 0.000 0.807 33 L CB 0.855 42.370 42.059 -0.907 0.000 1.177 33 L HN 0.687 nan 8.230 nan 0.000 0.429 38 G N 0.552 109.153 108.800 -0.333 0.000 2.253 38 G HA2 -0.017 3.945 3.960 0.003 0.000 0.209 38 G HA3 -0.017 3.945 3.960 0.003 0.000 0.209 38 G C -0.226 174.672 174.900 -0.004 0.000 0.997 38 G CA 0.519 45.537 45.100 -0.136 0.000 0.640 38 G HN 1.946 nan 8.290 nan 0.000 0.496 39 Y N -2.217 118.064 120.300 -0.033 0.000 2.638 39 Y HA 0.658 5.210 4.550 0.003 0.000 0.334 39 Y C -0.510 175.408 175.900 0.030 0.000 1.182 39 Y CA -1.273 56.813 58.100 -0.023 0.000 1.102 39 Y CB 0.013 38.458 38.460 -0.026 0.000 1.343 39 Y HN 0.456 nan 8.280 nan 0.000 0.463 40 H N 2.934 122.008 119.070 0.006 0.000 3.004 40 H HA 0.280 4.838 4.556 0.003 0.000 0.316 40 H C 0.004 175.412 175.328 0.134 0.000 1.014 40 H CA 0.563 56.560 56.048 -0.086 0.000 1.454 40 H CB 0.520 30.182 29.762 -0.166 0.000 1.472 40 H HN 0.669 nan 8.280 nan 0.000 0.571 41 F N 0.952 120.509 119.950 -0.654 0.000 2.834 41 F HA 0.440 4.970 4.527 0.004 0.000 0.332 41 F C -0.429 175.113 175.800 -0.430 0.000 1.056 41 F CA -0.683 57.103 58.000 -0.356 0.000 1.178 41 F CB 0.116 39.053 39.000 -0.105 0.000 1.037 41 F HN 0.486 nan 8.300 nan 0.000 0.580 42 c N 0.633 118.500 118.600 -1.221 0.000 3.303 42 c HA 0.683 5.255 4.570 0.003 0.000 0.340 42 c C 0.653 174.544 174.090 -0.332 0.000 1.274 42 c CA -0.619 55.385 56.329 -0.543 0.000 1.234 42 c CB 1.060 43.292 42.510 -0.464 0.000 1.532 42 c HN 0.736 nan 8.230 nan 0.000 0.483 43 G N 0.290 109.119 108.800 0.049 0.000 2.532 43 G HA2 0.817 4.779 3.960 0.003 0.000 0.291 43 G HA3 0.817 4.779 3.960 0.003 0.000 0.291 43 G C -0.071 174.869 174.900 0.067 0.000 1.349 43 G CA 0.255 45.469 45.100 0.189 0.000 1.038 43 G HN 1.582 nan 8.290 nan 0.000 0.518 44 G N -2.242 106.633 108.800 0.125 0.000 2.451 44 G HA2 0.514 4.476 3.960 0.003 0.000 0.292 44 G HA3 0.514 4.476 3.960 0.003 0.000 0.292 44 G C -1.406 173.588 174.900 0.157 0.000 1.427 44 G CA -0.251 44.910 45.100 0.102 0.000 0.792 44 G HN 0.947 nan 8.290 nan 0.000 0.498 45 S N -0.691 115.106 115.700 0.161 0.000 2.557 45 S HA 0.529 5.001 4.470 0.003 0.000 0.291 45 S C -0.913 173.795 174.600 0.180 0.000 1.116 45 S CA -0.531 57.795 58.200 0.211 0.000 0.992 45 S CB 1.785 65.090 63.200 0.176 0.000 1.028 45 S HN 0.787 nan 8.310 nan 0.000 0.484 46 L N 4.912 126.260 121.223 0.209 0.000 2.325 46 L HA 0.412 4.754 4.340 0.003 0.000 0.284 46 L C 0.715 177.674 176.870 0.149 0.000 1.089 46 L CA 0.173 55.117 54.840 0.173 0.000 0.836 46 L CB -0.088 42.074 42.059 0.171 0.000 1.184 46 L HN 0.821 nan 8.230 nan 0.000 0.444 47 I N 1.947 122.600 120.570 0.138 0.000 3.854 47 I HA 0.268 4.440 4.170 0.003 0.000 0.312 47 I C 0.388 176.564 176.117 0.099 0.000 1.273 47 I CA -0.026 61.332 61.300 0.096 0.000 1.298 47 I CB -0.230 37.810 38.000 0.068 0.000 1.071 47 I HN 0.700 nan 8.210 nan 0.000 0.428 48 N N 0.519 119.305 118.700 0.144 0.000 3.277 48 N HA 0.053 4.795 4.740 0.003 0.000 0.278 48 N C 0.153 175.745 175.510 0.138 0.000 1.544 48 N CA 0.109 53.238 53.050 0.132 0.000 0.869 48 N CB 0.919 39.484 38.487 0.130 0.000 1.584 48 N HN -0.026 nan 8.380 nan 0.000 0.564 49 S N -1.435 114.330 115.700 0.110 0.000 2.547 49 S HA -0.090 4.382 4.470 0.003 0.000 0.235 49 S C 0.961 175.596 174.600 0.057 0.000 0.980 49 S CA 0.856 59.102 58.200 0.076 0.000 0.941 49 S CB -0.321 62.911 63.200 0.053 0.000 0.763 49 S HN 0.621 nan 8.310 nan 0.000 0.532 50 Q N -1.077 118.775 119.800 0.087 0.000 2.140 50 Q HA 0.273 4.615 4.340 0.003 0.000 0.227 50 Q C -1.403 174.467 176.000 -0.217 0.000 0.798 50 Q CA -0.259 55.500 55.803 -0.074 0.000 0.987 50 Q CB 0.776 29.438 28.738 -0.127 0.000 1.161 50 Q HN 0.630 nan 8.270 nan 0.000 0.480 51 W N 0.121 121.428 121.300 0.010 0.000 2.785 51 W HA 0.544 5.206 4.660 0.003 0.000 0.333 51 W C -0.769 175.763 176.519 0.023 0.000 1.062 51 W CA -0.626 56.723 57.345 0.007 0.000 1.233 51 W CB 1.483 30.935 29.460 -0.014 0.000 1.413 51 W HN -0.349 nan 8.180 nan 0.000 0.489 52 V N 3.712 123.801 119.914 0.292 0.000 2.495 52 V HA 0.524 4.646 4.120 0.003 0.000 0.298 52 V C -0.811 175.403 176.094 0.201 0.000 1.031 52 V CA -1.145 61.273 62.300 0.197 0.000 0.871 52 V CB 1.701 33.599 31.823 0.125 0.000 0.988 52 V HN 0.335 nan 8.190 nan 0.000 0.432 53 V N 4.536 124.544 119.914 0.155 0.000 2.435 53 V HA 0.828 4.950 4.120 0.003 0.000 0.290 53 V C -0.024 176.134 176.094 0.107 0.000 1.030 53 V CA 0.443 62.826 62.300 0.138 0.000 0.881 53 V CB 1.928 33.826 31.823 0.125 0.000 0.983 53 V HN 1.004 nan 8.190 nan 0.000 0.445 54 S N 4.420 120.171 115.700 0.085 0.000 2.851 54 S HA 0.875 5.347 4.470 0.003 0.000 0.313 54 S C -0.355 174.237 174.600 -0.012 0.000 1.163 54 S CA -0.064 58.156 58.200 0.033 0.000 0.850 54 S CB 1.763 64.967 63.200 0.007 0.000 1.245 54 S HN 1.433 nan 8.310 nan 0.000 0.558 55 A N 0.816 123.582 122.820 -0.090 0.000 2.366 55 A HA 0.665 4.987 4.320 0.003 0.000 0.272 55 A C 1.205 178.648 177.584 -0.235 0.000 1.135 55 A CA 0.229 52.163 52.037 -0.171 0.000 0.804 55 A CB 0.107 18.912 19.000 -0.325 0.000 1.064 55 A HN 1.237 nan 8.150 nan 0.000 0.499 56 A N 1.755 124.390 122.820 -0.308 0.000 1.978 56 A HA -0.185 4.137 4.320 0.003 0.000 0.220 56 A C 1.763 179.080 177.584 -0.446 0.000 1.170 56 A CA 1.777 53.516 52.037 -0.497 0.000 0.636 56 A CB -0.971 17.328 19.000 -1.170 0.000 0.810 56 A HN 1.110 nan 8.150 nan 0.000 0.448 57 H N -2.071 116.843 119.070 -0.259 0.000 2.567 57 H HA -0.014 4.544 4.556 0.003 0.000 0.276 57 H C 1.375 176.758 175.328 0.093 0.000 1.016 57 H CA 1.172 57.234 56.048 0.023 0.000 1.186 57 H CB -0.629 29.217 29.762 0.141 0.000 1.351 57 H HN 0.414 nan 8.280 nan 0.000 0.605 58 c N 0.614 119.062 118.600 -0.253 0.000 2.594 58 c HA 0.051 4.623 4.570 0.003 0.000 0.265 58 c C 1.049 175.219 174.090 0.134 0.000 1.351 58 c CA -0.557 55.765 56.329 -0.012 0.000 1.744 58 c CB -1.768 40.693 42.510 -0.082 0.000 1.890 58 c HN 0.632 nan 8.230 nan 0.000 0.551 59 Y N 3.285 123.579 120.300 -0.010 0.000 2.810 59 Y HA 0.138 4.689 4.550 0.003 0.000 0.332 59 Y C 0.412 176.297 175.900 -0.025 0.000 1.243 59 Y CA 1.118 59.219 58.100 0.002 0.000 1.537 59 Y CB 0.073 38.516 38.460 -0.027 0.000 1.265 59 Y HN 0.259 nan 8.280 nan 0.000 0.572 60 K N 3.588 123.376 120.400 -1.019 0.000 2.509 60 K HA 0.325 4.647 4.320 0.003 0.000 0.266 60 K C -1.120 174.917 176.600 -0.939 0.000 0.987 60 K CA -1.166 54.542 56.287 -0.964 0.000 0.868 60 K CB 2.060 34.145 32.500 -0.692 0.000 1.421 60 K HN 0.561 nan 8.250 nan 0.000 0.444 61 S N -0.441 114.925 115.700 -0.557 0.000 2.584 61 S HA 0.449 4.921 4.470 0.003 0.000 0.273 61 S C 0.502 174.968 174.600 -0.223 0.000 1.311 61 S CA 0.941 58.982 58.200 -0.265 0.000 1.034 61 S CB 0.416 63.537 63.200 -0.131 0.000 0.939 61 S HN 0.831 nan 8.310 nan 0.000 0.513 62 G N 3.716 112.430 108.800 -0.143 0.000 2.291 62 G HA2 -0.180 3.782 3.960 0.003 0.000 0.271 62 G HA3 -0.180 3.782 3.960 0.003 0.000 0.271 62 G C -0.151 174.672 174.900 -0.128 0.000 1.099 62 G CA 0.111 45.136 45.100 -0.126 0.000 0.919 62 G HN 0.755 nan 8.290 nan 0.000 0.496 63 I N -0.223 120.296 120.570 -0.085 0.000 2.472 63 I HA 0.366 4.538 4.170 0.003 0.000 0.290 63 I C 0.651 176.743 176.117 -0.040 0.000 1.016 63 I CA -0.333 60.954 61.300 -0.020 0.000 1.348 63 I CB 1.617 39.640 38.000 0.039 0.000 1.417 63 I HN 0.303 nan 8.210 nan 0.000 0.521 64 Q N 5.076 124.844 119.800 -0.053 0.000 2.331 64 Q HA 0.454 4.796 4.340 0.003 0.000 0.267 64 Q C -1.447 174.505 176.000 -0.079 0.000 1.006 64 Q CA -0.712 55.048 55.803 -0.072 0.000 0.818 64 Q CB 2.107 30.774 28.738 -0.119 0.000 1.276 64 Q HN 0.507 nan 8.270 nan 0.000 0.450 65 V N 4.708 124.598 119.914 -0.040 0.000 2.498 65 V HA 0.372 4.494 4.120 0.003 0.000 0.279 65 V C -0.059 176.043 176.094 0.015 0.000 1.048 65 V CA -0.252 62.033 62.300 -0.024 0.000 0.967 65 V CB 1.150 32.976 31.823 0.004 0.000 0.988 65 V HN 0.724 nan 8.190 nan 0.000 0.473 66 R N 5.505 126.005 120.500 0.000 0.000 2.320 66 R HA 0.595 4.937 4.340 0.003 0.000 0.319 66 R C -0.913 175.474 176.300 0.145 0.000 0.969 66 R CA -0.473 55.689 56.100 0.103 0.000 0.857 66 R CB 1.142 31.377 30.300 -0.108 0.000 1.160 66 R HN 0.586 nan 8.270 nan 0.000 0.491 70 E N 0.401 120.708 120.200 0.178 0.000 2.313 70 E HA 0.442 4.794 4.350 0.003 0.000 0.272 70 E C 0.088 176.876 176.600 0.312 0.000 1.038 70 E CA -0.199 56.324 56.400 0.204 0.000 0.863 70 E CB 2.576 32.336 29.700 0.099 0.000 1.060 70 E HN 0.221 nan 8.360 nan 0.000 0.402 71 D N 0.488 121.045 120.400 0.262 0.000 3.054 71 D HA -0.048 4.594 4.640 0.003 0.000 0.209 71 D C -0.175 176.324 176.300 0.332 0.000 1.527 71 D CA -0.192 53.982 54.000 0.290 0.000 1.427 71 D CB 0.259 41.142 40.800 0.140 0.000 1.059 71 D HN 0.232 nan 8.370 nan 0.000 0.243 72 N N 1.242 120.045 118.700 0.173 0.000 2.420 72 N HA 0.066 4.808 4.740 0.003 0.000 0.262 72 N C 1.136 176.644 175.510 -0.003 0.000 1.144 72 N CA -0.038 53.081 53.050 0.115 0.000 0.952 72 N CB 0.681 39.213 38.487 0.074 0.000 1.081 72 N HN 0.460 nan 8.380 nan 0.000 0.480 73 I N 0.372 120.849 120.570 -0.156 0.000 3.444 73 I HA 0.067 4.239 4.170 0.003 0.000 0.287 73 I C 0.449 176.472 176.117 -0.158 0.000 1.302 73 I CA 0.497 61.606 61.300 -0.318 0.000 1.368 73 I CB -0.063 37.509 38.000 -0.715 0.000 1.048 73 I HN 0.212 nan 8.210 nan 0.000 0.487 74 N N 0.731 119.389 118.700 -0.070 0.000 2.205 74 N HA 0.248 4.990 4.740 0.003 0.000 0.201 74 N C -0.254 175.256 175.510 -0.000 0.000 1.128 74 N CA 0.304 53.335 53.050 -0.032 0.000 0.867 74 N CB 1.665 40.144 38.487 -0.014 0.000 0.996 74 N HN 0.191 nan 8.380 nan 0.000 0.503 75 V N 0.978 120.900 119.914 0.014 0.000 2.789 75 V HA 0.381 4.503 4.120 0.003 0.000 0.311 75 V C -0.034 176.090 176.094 0.050 0.000 1.073 75 V CA -0.908 61.410 62.300 0.031 0.000 0.921 75 V CB 2.720 34.561 31.823 0.029 0.000 1.009 75 V HN -0.324 nan 8.190 nan 0.000 0.426 76 V N 3.662 123.607 119.914 0.051 0.000 2.368 76 V HA 0.286 4.408 4.120 0.003 0.000 0.266 76 V C 0.773 176.878 176.094 0.019 0.000 1.045 76 V CA 0.083 62.412 62.300 0.047 0.000 0.899 76 V CB 0.875 32.722 31.823 0.040 0.000 1.006 76 V HN 1.054 nan 8.190 nan 0.000 0.470 77 E N 3.465 123.676 120.200 0.018 0.000 2.498 77 E HA 0.335 4.687 4.350 0.003 0.000 0.203 77 E C 1.515 178.112 176.600 -0.004 0.000 1.013 77 E CA 0.618 57.025 56.400 0.012 0.000 0.927 77 E CB 1.011 30.726 29.700 0.026 0.000 1.012 77 E HN 0.991 nan 8.360 nan 0.000 0.482 78 G N 1.456 110.241 108.800 -0.025 0.000 2.380 78 G HA2 -0.187 3.775 3.960 0.003 0.000 0.197 78 G HA3 -0.187 3.775 3.960 0.003 0.000 0.197 78 G C 0.794 175.664 174.900 -0.049 0.000 1.001 78 G CA -0.209 44.869 45.100 -0.038 0.000 0.668 78 G HN 0.113 nan 8.290 nan 0.000 0.483 79 N N 1.142 119.819 118.700 -0.038 0.000 2.205 79 N HA 0.189 4.931 4.740 0.003 0.000 0.201 79 N C 0.091 175.568 175.510 -0.055 0.000 1.128 79 N CA 0.257 53.286 53.050 -0.035 0.000 0.867 79 N CB 0.609 39.093 38.487 -0.005 0.000 0.996 79 N HN 0.575 nan 8.380 nan 0.000 0.503 80 E N 1.110 121.247 120.200 -0.104 0.000 2.398 80 E HA 0.113 4.465 4.350 0.003 0.000 0.263 80 E C -0.141 176.297 176.600 -0.270 0.000 1.046 80 E CA 0.460 56.757 56.400 -0.171 0.000 0.908 80 E CB 0.685 30.198 29.700 -0.311 0.000 0.963 80 E HN 0.080 nan 8.360 nan 0.000 0.431 81 Q N 2.048 121.750 119.800 -0.163 0.000 2.310 81 Q HA 0.393 4.735 4.340 0.003 0.000 0.270 81 Q C -1.048 174.998 176.000 0.076 0.000 1.025 81 Q CA -0.265 55.462 55.803 -0.126 0.000 0.772 81 Q CB 1.513 30.237 28.738 -0.024 0.000 1.253 81 Q HN 0.494 nan 8.270 nan 0.000 0.450 82 F N 3.860 123.795 119.950 -0.025 0.000 2.402 82 F HA 0.565 5.094 4.527 0.003 0.000 0.355 82 F C -0.016 175.764 175.800 -0.034 0.000 1.123 82 F CA -0.964 57.016 58.000 -0.033 0.000 1.021 82 F CB 1.108 40.085 39.000 -0.038 0.000 1.160 82 F HN 0.281 nan 8.300 nan 0.000 0.451 83 I N 2.257 122.918 120.570 0.152 0.000 2.533 83 I HA 0.237 4.409 4.170 0.003 0.000 0.290 83 I C -0.375 175.753 176.117 0.019 0.000 1.056 83 I CA -0.628 60.706 61.300 0.057 0.000 1.057 83 I CB 2.195 40.209 38.000 0.023 0.000 1.240 83 I HN 0.410 nan 8.210 nan 0.000 0.423 84 S N 3.686 119.385 115.700 -0.002 0.000 2.576 84 S HA 0.477 4.949 4.470 0.003 0.000 0.276 84 S C 0.344 174.916 174.600 -0.046 0.000 1.339 84 S CA -0.704 57.481 58.200 -0.026 0.000 1.039 84 S CB 1.254 64.437 63.200 -0.027 0.000 0.902 84 S HN 0.701 nan 8.310 nan 0.000 0.516 85 A N 1.917 124.707 122.820 -0.049 0.000 2.440 85 A HA 0.400 4.722 4.320 0.003 0.000 0.251 85 A C 1.244 178.786 177.584 -0.070 0.000 1.089 85 A CA -0.235 51.762 52.037 -0.067 0.000 0.779 85 A CB 0.089 19.066 19.000 -0.038 0.000 1.022 85 A HN 0.916 nan 8.150 nan 0.000 0.492 86 S N 1.181 116.818 115.700 -0.105 0.000 2.483 86 S HA 0.209 4.681 4.470 0.003 0.000 0.221 86 S C 0.511 175.071 174.600 -0.066 0.000 1.030 86 S CA 0.633 58.780 58.200 -0.089 0.000 0.925 86 S CB -0.056 63.072 63.200 -0.119 0.000 0.795 86 S HN 0.789 nan 8.310 nan 0.000 0.511 87 K N 0.347 120.701 120.400 -0.077 0.000 2.542 87 K HA 0.522 4.844 4.320 0.003 0.000 0.259 87 K C -1.870 174.757 176.600 0.045 0.000 0.932 87 K CA -0.335 55.948 56.287 -0.007 0.000 0.820 87 K CB 2.146 34.639 32.500 -0.012 0.000 1.345 87 K HN 0.048 nan 8.250 nan 0.000 0.432 88 S N 3.974 119.746 115.700 0.121 0.000 2.502 88 S HA 0.629 5.101 4.470 0.003 0.000 0.304 88 S C -1.021 173.697 174.600 0.196 0.000 1.097 88 S CA -0.747 57.566 58.200 0.189 0.000 1.045 88 S CB 0.591 63.945 63.200 0.258 0.000 1.019 88 S HN 0.506 nan 8.310 nan 0.000 0.481 89 I N 4.707 125.413 120.570 0.226 0.000 2.420 89 I HA 0.356 4.528 4.170 0.003 0.000 0.282 89 I C -0.473 175.782 176.117 0.231 0.000 1.019 89 I CA -0.861 60.565 61.300 0.210 0.000 1.130 89 I CB 1.800 39.941 38.000 0.236 0.000 1.262 89 I HN 0.289 nan 8.210 nan 0.000 0.454 90 V N 5.425 125.404 119.914 0.109 0.000 2.649 90 V HA 0.079 4.201 4.120 0.003 0.000 0.292 90 V C 0.797 176.951 176.094 0.099 0.000 1.055 90 V CA -0.385 61.949 62.300 0.056 0.000 1.023 90 V CB 0.888 32.650 31.823 -0.102 0.000 0.992 90 V HN 0.618 nan 8.190 nan 0.000 0.480 91 H N 7.159 126.173 119.070 -0.094 0.000 3.152 91 H HA -0.035 4.523 4.556 0.005 0.000 0.319 91 H C -1.485 173.761 175.328 -0.137 0.000 0.994 91 H CA -0.546 55.279 56.048 -0.372 0.000 1.370 91 H CB 1.389 30.816 29.762 -0.558 0.000 1.322 91 H HN 0.414 nan 8.280 nan 0.000 0.590 92 P HA -0.096 nan 4.420 nan 0.000 0.217 92 P C 0.657 177.968 177.300 0.017 0.000 1.148 92 P CA 1.230 64.219 63.100 -0.185 0.000 0.828 92 P CB 0.364 31.916 31.700 -0.246 0.000 0.783 93 S N -2.387 113.463 115.700 0.250 0.000 2.602 93 S HA 0.122 4.594 4.470 0.003 0.000 0.240 93 S C 0.106 174.812 174.600 0.177 0.000 0.992 93 S CA -0.633 57.695 58.200 0.213 0.000 0.971 93 S CB -0.794 62.538 63.200 0.221 0.000 0.855 93 S HN 0.168 nan 8.310 nan 0.000 0.481 94 Y N 3.183 123.527 120.300 0.073 0.000 2.511 94 Y HA 0.238 4.789 4.550 0.002 0.000 0.332 94 Y C 0.174 176.065 175.900 -0.015 0.000 1.177 94 Y CA 0.045 58.143 58.100 -0.003 0.000 1.422 94 Y CB 0.367 38.825 38.460 -0.004 0.000 1.271 94 Y HN 0.065 nan 8.280 nan 0.000 0.550 95 N N 3.775 122.064 118.700 -0.684 0.000 2.518 95 N HA 0.062 4.804 4.740 0.003 0.000 0.254 95 N C -0.183 174.809 175.510 -0.863 0.000 0.979 95 N CA 0.034 52.712 53.050 -0.621 0.000 0.930 95 N CB 1.327 39.638 38.487 -0.294 0.000 1.152 95 N HN 0.787 nan 8.380 nan 0.000 0.505 96 S N 2.259 117.459 115.700 -0.834 0.000 2.603 96 S HA 0.045 4.517 4.470 0.003 0.000 0.220 96 S C 1.011 175.436 174.600 -0.292 0.000 0.967 96 S CA 0.250 58.103 58.200 -0.579 0.000 0.920 96 S CB -0.166 62.913 63.200 -0.203 0.000 0.773 96 S HN 0.604 nan 8.310 nan 0.000 0.529 97 N N 1.430 119.961 118.700 -0.282 0.000 2.336 97 N HA -0.022 4.720 4.740 0.003 0.000 0.177 97 N C 1.672 177.021 175.510 -0.270 0.000 1.018 97 N CA 1.372 54.289 53.050 -0.223 0.000 0.878 97 N CB -0.032 38.352 38.487 -0.172 0.000 0.997 97 N HN 0.658 nan 8.380 nan 0.000 0.433 98 T N -1.518 112.870 114.554 -0.277 0.000 3.044 98 T HA 0.252 4.604 4.350 0.003 0.000 0.250 98 T C 0.934 175.424 174.700 -0.349 0.000 1.081 98 T CA -0.084 61.838 62.100 -0.297 0.000 1.040 98 T CB 0.024 68.775 68.868 -0.193 0.000 0.962 98 T HN 0.158 nan 8.240 nan 0.000 0.506 99 L N 0.069 121.115 121.223 -0.296 0.000 4.759 99 L HA -0.191 4.151 4.340 0.003 0.000 0.419 99 L C 0.450 177.328 176.870 0.014 0.000 1.093 99 L CA 0.296 55.054 54.840 -0.136 0.000 1.037 99 L CB -2.399 39.497 42.059 -0.272 0.000 2.095 99 L HN 0.557 nan 8.230 nan 0.000 0.739 100 N N 1.256 119.922 118.700 -0.056 0.000 2.492 100 N HA 0.072 4.814 4.740 0.003 0.000 0.262 100 N C 0.568 176.110 175.510 0.052 0.000 1.202 100 N CA 0.742 53.801 53.050 0.016 0.000 0.926 100 N CB 0.209 38.683 38.487 -0.023 0.000 1.078 100 N HN 0.351 nan 8.380 nan 0.000 0.454 101 N N 0.900 119.631 118.700 0.052 0.000 2.780 101 N HA -0.191 4.551 4.740 0.003 0.000 0.248 101 N C -1.439 174.023 175.510 -0.079 0.000 1.102 101 N CA 0.278 53.253 53.050 -0.124 0.000 0.697 101 N CB -0.806 37.503 38.487 -0.297 0.000 1.028 101 N HN 0.586 nan 8.380 nan 0.000 0.554 102 D N 1.283 121.712 120.400 0.049 0.000 2.600 102 D HA 0.313 4.955 4.640 0.003 0.000 0.226 102 D C -0.402 175.825 176.300 -0.121 0.000 1.119 102 D CA 0.302 54.345 54.000 0.072 0.000 1.051 102 D CB -0.094 40.855 40.800 0.248 0.000 1.106 102 D HN 0.479 nan 8.370 nan 0.000 0.491 103 I N 1.663 122.087 120.570 -0.244 0.000 2.752 103 I HA 0.436 4.608 4.170 0.003 0.000 0.295 103 I C -1.712 174.354 176.117 -0.085 0.000 1.219 103 I CA -0.902 60.274 61.300 -0.205 0.000 1.030 103 I CB 1.823 39.570 38.000 -0.421 0.000 1.259 103 I HN 0.113 nan 8.210 nan 0.000 0.423 104 M N 7.589 127.223 119.600 0.058 0.000 2.470 104 M HA 0.530 5.012 4.480 0.003 0.000 0.285 104 M C -2.338 174.105 176.300 0.238 0.000 1.213 104 M CA -0.615 54.791 55.300 0.176 0.000 0.901 104 M CB 2.299 34.938 32.600 0.064 0.000 1.718 104 M HN 0.514 nan 8.290 nan 0.000 0.469 105 L N 4.876 126.275 121.223 0.294 0.000 2.322 105 L HA 0.620 4.962 4.340 0.003 0.000 0.281 105 L C -1.080 175.995 176.870 0.342 0.000 1.014 105 L CA -0.634 54.372 54.840 0.278 0.000 0.815 105 L CB 1.930 44.073 42.059 0.139 0.000 1.247 105 L HN 0.671 nan 8.230 nan 0.000 0.421 106 I N 3.611 124.378 120.570 0.329 0.000 2.389 106 I HA 0.320 4.492 4.170 0.003 0.000 0.288 106 I C -0.205 175.908 176.117 -0.007 0.000 0.999 106 I CA -0.598 60.804 61.300 0.169 0.000 1.129 106 I CB 1.912 39.971 38.000 0.098 0.000 1.288 106 I HN 0.519 nan 8.210 nan 0.000 0.444 107 K N 7.023 127.227 120.400 -0.326 0.000 2.172 107 K HA 0.558 4.880 4.320 0.003 0.000 0.276 107 K C -0.878 175.442 176.600 -0.467 0.000 1.013 107 K CA -0.567 55.167 56.287 -0.922 0.000 0.913 107 K CB 1.060 32.758 32.500 -1.338 0.000 1.055 107 K HN 0.545 nan 8.250 nan 0.000 0.461 108 L N 4.767 125.742 121.223 -0.414 0.000 2.371 108 L HA 0.175 4.517 4.340 0.003 0.000 0.272 108 L C 1.389 178.135 176.870 -0.207 0.000 1.124 108 L CA -0.279 54.429 54.840 -0.221 0.000 0.816 108 L CB 0.960 42.931 42.059 -0.146 0.000 1.129 108 L HN 0.743 nan 8.230 nan 0.000 0.448 109 K N 0.635 120.957 120.400 -0.130 0.000 2.147 109 K HA -0.039 4.283 4.320 0.003 0.000 0.205 109 K C 0.183 176.732 176.600 -0.084 0.000 1.049 109 K CA 0.932 57.160 56.287 -0.099 0.000 0.936 109 K CB 0.088 32.550 32.500 -0.062 0.000 0.722 109 K HN 0.558 nan 8.250 nan 0.000 0.446 110 S N -0.774 114.882 115.700 -0.073 0.000 2.570 110 S HA 0.514 4.986 4.470 0.003 0.000 0.286 110 S C -1.076 173.491 174.600 -0.055 0.000 1.099 110 S CA -1.046 57.121 58.200 -0.055 0.000 0.913 110 S CB 2.045 65.225 63.200 -0.034 0.000 1.085 110 S HN 0.267 nan 8.310 nan 0.000 0.480 111 A N 1.544 124.340 122.820 -0.039 0.000 2.488 111 A HA 0.620 4.942 4.320 0.003 0.000 0.249 111 A C 0.670 178.249 177.584 -0.008 0.000 1.083 111 A CA -0.165 51.859 52.037 -0.021 0.000 0.768 111 A CB -0.414 18.584 19.000 -0.004 0.000 1.017 111 A HN 1.129 nan 8.150 nan 0.000 0.496 112 A N 2.683 125.504 122.820 0.003 0.000 2.507 112 A HA 0.450 4.772 4.320 0.003 0.000 0.235 112 A C 0.703 178.296 177.584 0.014 0.000 1.070 112 A CA 0.222 52.267 52.037 0.013 0.000 0.768 112 A CB -0.074 18.945 19.000 0.031 0.000 1.011 112 A HN 1.008 nan 8.150 nan 0.000 0.502 113 S N 1.352 117.057 115.700 0.010 0.000 2.423 113 S HA 0.445 4.917 4.470 0.003 0.000 0.317 113 S C -0.319 174.291 174.600 0.016 0.000 1.065 113 S CA -0.317 57.888 58.200 0.009 0.000 1.111 113 S CB 0.029 63.228 63.200 -0.002 0.000 0.968 113 S HN 0.480 nan 8.310 nan 0.000 0.474 114 L N 5.160 126.397 121.223 0.024 0.000 2.292 114 L HA 0.536 4.878 4.340 0.003 0.000 0.284 114 L C 0.602 177.488 176.870 0.026 0.000 1.065 114 L CA -0.515 54.344 54.840 0.032 0.000 0.806 114 L CB 0.468 42.552 42.059 0.042 0.000 1.175 114 L HN 0.670 nan 8.230 nan 0.000 0.431 115 N N 0.522 119.238 118.700 0.027 0.000 3.600 115 N HA 0.159 4.901 4.740 0.003 0.000 0.348 115 N C 0.600 176.127 175.510 0.027 0.000 1.649 115 N CA -0.002 53.062 53.050 0.023 0.000 0.710 115 N CB 0.623 39.119 38.487 0.014 0.000 2.380 115 N HN 0.370 nan 8.380 nan 0.000 0.631 116 S N -0.217 115.497 115.700 0.022 0.000 2.402 116 S HA 0.001 4.473 4.470 0.003 0.000 0.229 116 S C 1.488 176.101 174.600 0.022 0.000 1.021 116 S CA 0.633 58.847 58.200 0.024 0.000 0.974 116 S CB -0.314 62.897 63.200 0.018 0.000 0.800 116 S HN 0.566 nan 8.310 nan 0.000 0.484 117 R N 0.104 120.613 120.500 0.016 0.000 2.290 117 R HA 0.347 4.689 4.340 0.003 0.000 0.197 117 R C -0.645 175.664 176.300 0.014 0.000 0.913 117 R CA 0.181 56.287 56.100 0.010 0.000 1.040 117 R CB 0.556 30.860 30.300 0.008 0.000 0.992 117 R HN 0.255 nan 8.270 nan 0.000 0.500 118 V N 1.176 121.105 119.914 0.026 0.000 2.419 118 V HA 0.608 4.730 4.120 0.003 0.000 0.287 118 V C -0.702 175.427 176.094 0.057 0.000 1.017 118 V CA -0.770 61.554 62.300 0.040 0.000 0.844 118 V CB 1.355 33.201 31.823 0.038 0.000 1.011 118 V HN 0.182 nan 8.190 nan 0.000 0.429 119 A N 3.592 126.462 122.820 0.084 0.000 2.515 119 A HA 0.963 5.285 4.320 0.003 0.000 0.296 119 A C -0.065 177.610 177.584 0.151 0.000 1.094 119 A CA -0.433 51.669 52.037 0.108 0.000 0.718 119 A CB 2.061 21.130 19.000 0.114 0.000 1.307 119 A HN 0.917 nan 8.150 nan 0.000 0.408 120 S N 0.182 115.959 115.700 0.128 0.000 2.646 120 S HA 0.706 5.178 4.470 0.003 0.000 0.276 120 S C -0.257 174.408 174.600 0.109 0.000 1.222 120 S CA -0.406 57.873 58.200 0.132 0.000 1.014 120 S CB 1.049 64.304 63.200 0.092 0.000 0.991 120 S HN 1.030 nan 8.310 nan 0.000 0.533 121 I N 1.335 121.930 120.570 0.042 0.000 2.437 121 I HA 0.433 4.604 4.170 0.003 0.000 0.298 121 I C -0.026 176.048 176.117 -0.072 0.000 0.984 121 I CA -0.126 61.101 61.300 -0.122 0.000 1.214 121 I CB 1.730 39.446 38.000 -0.473 0.000 1.365 121 I HN 0.791 nan 8.210 nan 0.000 0.469 122 S N 6.614 122.270 115.700 -0.072 0.000 2.564 122 S HA 0.418 4.890 4.470 0.003 0.000 0.278 122 S C -0.013 174.560 174.600 -0.045 0.000 1.333 122 S CA -0.553 57.622 58.200 -0.042 0.000 1.048 122 S CB 0.320 63.499 63.200 -0.034 0.000 0.900 122 S HN 0.459 nan 8.310 nan 0.000 0.505 123 L N 3.968 125.178 121.223 -0.022 0.000 2.464 123 L HA 0.307 4.649 4.340 0.003 0.000 0.264 123 L C -1.895 174.970 176.870 -0.008 0.000 1.199 123 L CA -1.820 53.016 54.840 -0.006 0.000 0.818 123 L CB 0.065 42.127 42.059 0.005 0.000 1.102 123 L HN 0.375 nan 8.230 nan 0.000 0.473 124 P HA 0.162 nan 4.420 nan 0.000 0.277 124 P C -0.575 176.723 177.300 -0.004 0.000 1.240 124 P CA -0.447 62.649 63.100 -0.007 0.000 0.798 124 P CB 0.850 32.548 31.700 -0.003 0.000 0.979 128 c N 2.430 121.001 118.600 -0.047 0.000 2.527 128 c HA 0.823 5.395 4.570 0.003 0.000 0.396 128 c C 1.425 175.452 174.090 -0.104 0.000 1.289 128 c CA 0.114 56.400 56.329 -0.073 0.000 2.047 128 c CB -0.333 42.138 42.510 -0.066 0.000 2.568 128 c HN 1.096 nan 8.230 nan 0.000 0.573 129 A N 3.806 126.532 122.820 -0.156 0.000 2.371 129 A HA 0.570 4.892 4.320 0.003 0.000 0.257 129 A C 0.480 177.945 177.584 -0.199 0.000 1.089 129 A CA -0.014 51.918 52.037 -0.176 0.000 0.794 129 A CB 0.295 19.161 19.000 -0.224 0.000 1.029 129 A HN 0.888 nan 8.150 nan 0.000 0.488 133 G N 0.701 109.459 108.800 -0.071 0.000 2.313 133 G HA2 -0.069 3.893 3.960 0.003 0.000 0.215 133 G HA3 -0.069 3.893 3.960 0.003 0.000 0.215 133 G C 0.543 175.404 174.900 -0.064 0.000 1.023 133 G CA 0.500 45.564 45.100 -0.059 0.000 0.626 133 G HN 1.727 nan 8.290 nan 0.000 0.503 134 T N 2.219 116.723 114.554 -0.083 0.000 2.901 134 T HA 0.450 4.802 4.350 0.003 0.000 0.301 134 T C 0.204 174.858 174.700 -0.076 0.000 1.012 134 T CA 0.344 62.396 62.100 -0.080 0.000 1.135 134 T CB 1.676 70.480 68.868 -0.106 0.000 0.936 134 T HN 0.456 nan 8.240 nan 0.000 0.539 135 Q N 1.444 121.214 119.800 -0.050 0.000 2.256 135 Q HA 0.423 4.765 4.340 0.003 0.000 0.254 135 Q C -1.137 174.846 176.000 -0.027 0.000 0.916 135 Q CA -0.531 55.254 55.803 -0.031 0.000 0.932 135 Q CB 0.506 29.242 28.738 -0.003 0.000 1.207 135 Q HN 0.774 nan 8.270 nan 0.000 0.426 136 c N 2.869 121.455 118.600 -0.024 0.000 2.848 136 c HA 0.626 5.198 4.570 0.003 0.000 0.317 136 c C -1.006 173.093 174.090 0.015 0.000 1.260 136 c CA -0.914 55.404 56.329 -0.019 0.000 1.656 136 c CB 1.421 43.900 42.510 -0.052 0.000 2.174 136 c HN 0.825 nan 8.230 nan 0.000 0.479 137 L N 2.276 123.517 121.223 0.029 0.000 2.319 137 L HA 0.716 5.058 4.340 0.003 0.000 0.281 137 L C -0.858 176.034 176.870 0.037 0.000 1.005 137 L CA -0.014 54.860 54.840 0.056 0.000 0.828 137 L CB 0.448 42.562 42.059 0.091 0.000 1.227 137 L HN 0.577 nan 8.230 nan 0.000 0.415 138 I N 4.066 124.644 120.570 0.013 0.000 2.441 138 I HA 0.645 4.817 4.170 0.003 0.000 0.295 138 I C -0.302 175.795 176.117 -0.033 0.000 0.994 138 I CA -0.306 60.999 61.300 0.007 0.000 1.144 138 I CB 2.023 40.029 38.000 0.010 0.000 1.314 138 I HN 0.747 nan 8.210 nan 0.000 0.445 139 S N 3.200 118.874 115.700 -0.044 0.000 2.546 139 S HA 0.986 5.458 4.470 0.003 0.000 0.274 139 S C -0.578 173.910 174.600 -0.187 0.000 1.121 139 S CA -0.747 57.350 58.200 -0.172 0.000 0.887 139 S CB 2.353 65.406 63.200 -0.244 0.000 1.094 139 S HN 1.065 nan 8.310 nan 0.000 0.474 140 G N 0.014 108.624 108.800 -0.317 0.000 2.441 140 G HA2 0.452 4.414 3.960 0.003 0.000 0.294 140 G HA3 0.452 4.414 3.960 0.003 0.000 0.294 140 G C -1.372 173.289 174.900 -0.398 0.000 1.393 140 G CA -0.768 44.167 45.100 -0.274 0.000 0.796 140 G HN 0.641 nan 8.290 nan 0.000 0.494 141 W N 1.151 122.405 121.300 -0.077 0.000 3.102 141 W HA 0.372 5.036 4.660 0.006 0.000 0.401 141 W C 1.096 177.640 176.519 0.041 0.000 1.070 141 W CA -0.198 57.069 57.345 -0.129 0.000 1.921 141 W CB 0.771 29.959 29.460 -0.452 0.000 1.118 141 W HN 0.784 nan 8.180 nan 0.000 0.647 142 G N 1.334 110.273 108.800 0.233 0.000 2.683 142 G HA2 -0.100 3.862 3.960 0.003 0.000 0.260 142 G HA3 -0.100 3.862 3.960 0.003 0.000 0.260 142 G C 0.106 174.931 174.900 -0.124 0.000 1.238 142 G CA -0.339 44.878 45.100 0.194 0.000 0.934 142 G HN -0.034 nan 8.290 nan 0.000 0.534 143 N N -0.927 117.490 118.700 -0.471 0.000 2.353 143 N HA -0.007 4.735 4.740 0.003 0.000 0.248 143 N C 1.456 176.806 175.510 -0.267 0.000 1.240 143 N CA 0.841 53.478 53.050 -0.687 0.000 0.862 143 N CB 0.867 39.028 38.487 -0.544 0.000 1.086 143 N HN 0.491 nan 8.380 nan 0.000 0.453 144 T N -0.970 113.453 114.554 -0.218 0.000 3.092 144 T HA 0.261 4.613 4.350 0.003 0.000 0.258 144 T C 0.044 174.703 174.700 -0.068 0.000 1.031 144 T CA -0.112 61.926 62.100 -0.103 0.000 0.925 144 T CB 0.155 68.980 68.868 -0.072 0.000 1.036 144 T HN 0.167 nan 8.240 nan 0.000 0.544 145 K N 1.892 122.245 120.400 -0.078 0.000 2.221 145 K HA 0.480 4.802 4.320 0.003 0.000 0.258 145 K C 0.918 177.503 176.600 -0.024 0.000 0.944 145 K CA -0.359 55.904 56.287 -0.040 0.000 0.823 145 K CB 1.912 34.394 32.500 -0.030 0.000 1.113 145 K HN 0.209 nan 8.250 nan 0.000 0.431 146 S N -0.302 115.395 115.700 -0.005 0.000 2.501 146 S HA 0.089 4.561 4.470 0.003 0.000 0.220 146 S C 0.385 174.994 174.600 0.013 0.000 0.997 146 S CA -0.039 58.166 58.200 0.009 0.000 0.919 146 S CB 0.237 63.447 63.200 0.015 0.000 0.778 146 S HN 0.331 nan 8.310 nan 0.000 0.523 147 S N 1.017 116.723 115.700 0.010 0.000 2.605 147 S HA 0.740 5.212 4.470 0.003 0.000 0.308 147 S C 0.250 174.859 174.600 0.015 0.000 1.113 147 S CA -0.263 57.946 58.200 0.015 0.000 1.049 147 S CB 1.149 64.358 63.200 0.015 0.000 1.001 147 S HN 1.090 nan 8.310 nan 0.000 0.480 148 G N 2.441 111.254 108.800 0.022 0.000 2.725 148 G HA2 -0.102 3.860 3.960 0.003 0.000 0.220 148 G HA3 -0.102 3.860 3.960 0.003 0.000 0.220 148 G C -0.670 174.246 174.900 0.026 0.000 1.357 148 G CA -0.598 44.519 45.100 0.028 0.000 0.866 148 G HN 0.811 nan 8.290 nan 0.000 0.548 149 T N -0.052 114.528 114.554 0.043 0.000 2.861 149 T HA 0.721 5.073 4.350 0.003 0.000 0.287 149 T C -0.439 174.296 174.700 0.058 0.000 1.003 149 T CA 0.406 62.542 62.100 0.061 0.000 0.977 149 T CB 1.702 70.674 68.868 0.174 0.000 0.996 149 T HN 1.637 nan 8.240 nan 0.000 0.448 150 S N 2.552 118.246 115.700 -0.010 0.000 2.545 150 S HA 0.454 4.926 4.470 0.003 0.000 0.259 150 S C -1.873 172.703 174.600 -0.040 0.000 1.092 150 S CA -0.595 57.631 58.200 0.043 0.000 1.054 150 S CB 0.243 63.448 63.200 0.009 0.000 1.146 150 S HN 0.586 nan 8.310 nan 0.000 0.447 151 Y N 4.530 124.865 120.300 0.058 0.000 2.330 151 Y HA 0.527 5.080 4.550 0.005 0.000 0.336 151 Y C -1.673 174.271 175.900 0.073 0.000 1.036 151 Y CA -1.494 56.653 58.100 0.077 0.000 1.125 151 Y CB 1.249 39.762 38.460 0.088 0.000 1.194 151 Y HN 0.497 nan 8.280 nan 0.000 0.469 152 P HA 0.157 nan 4.420 nan 0.000 0.276 152 P C -0.510 176.912 177.300 0.205 0.000 1.252 152 P CA -0.252 62.940 63.100 0.152 0.000 0.802 152 P CB 1.480 33.243 31.700 0.105 0.000 1.035 153 D N -0.863 119.636 120.400 0.165 0.000 2.355 153 D HA 0.042 4.684 4.640 0.003 0.000 0.206 153 D C 0.641 177.095 176.300 0.258 0.000 1.010 153 D CA 0.609 54.701 54.000 0.153 0.000 0.875 153 D CB 0.336 41.187 40.800 0.084 0.000 0.966 153 D HN 0.244 nan 8.370 nan 0.000 0.512 154 V N -0.465 119.600 119.914 0.251 0.000 2.850 154 V HA 0.481 4.603 4.120 0.003 0.000 0.315 154 V C -0.052 176.095 176.094 0.088 0.000 1.064 154 V CA -1.260 61.190 62.300 0.250 0.000 0.979 154 V CB 1.995 33.886 31.823 0.113 0.000 1.039 154 V HN -0.138 nan 8.190 nan 0.000 0.452 155 L N 3.352 124.507 121.223 -0.113 0.000 2.367 155 L HA 0.455 4.797 4.340 0.003 0.000 0.275 155 L C 0.179 176.786 176.870 -0.439 0.000 1.129 155 L CA 0.464 54.871 54.840 -0.720 0.000 0.839 155 L CB 0.135 41.701 42.059 -0.822 0.000 1.133 155 L HN 0.728 nan 8.230 nan 0.000 0.453 156 K N 4.148 124.272 120.400 -0.461 0.000 2.123 156 K HA 0.495 4.817 4.320 0.003 0.000 0.259 156 K C -1.015 175.332 176.600 -0.421 0.000 0.960 156 K CA -0.423 55.651 56.287 -0.355 0.000 0.872 156 K CB 1.631 33.993 32.500 -0.229 0.000 1.079 156 K HN 0.614 nan 8.250 nan 0.000 0.440 157 c N 1.895 120.147 118.600 -0.580 0.000 2.614 157 c HA 0.684 5.256 4.570 0.003 0.000 0.320 157 c C -0.870 172.920 174.090 -0.500 0.000 1.200 157 c CA -0.796 55.139 56.329 -0.657 0.000 1.700 157 c CB 1.283 43.164 42.510 -1.048 0.000 2.275 157 c HN 0.727 nan 8.230 nan 0.000 0.492 158 L N 2.457 123.584 121.223 -0.161 0.000 2.482 158 L HA 0.530 4.872 4.340 0.003 0.000 0.263 158 L C -0.993 175.975 176.870 0.162 0.000 0.957 158 L CA -0.219 54.673 54.840 0.087 0.000 0.836 158 L CB 1.338 43.443 42.059 0.076 0.000 1.324 158 L HN 0.632 nan 8.230 nan 0.000 0.406 159 K N 3.673 124.227 120.400 0.256 0.000 2.183 159 K HA 0.900 5.222 4.320 0.003 0.000 0.274 159 K C -1.013 175.710 176.600 0.205 0.000 1.009 159 K CA -0.476 55.924 56.287 0.189 0.000 0.888 159 K CB 1.752 34.356 32.500 0.173 0.000 1.078 159 K HN 0.730 nan 8.250 nan 0.000 0.459 160 A N 3.919 126.802 122.820 0.104 0.000 2.574 160 A HA 0.582 4.904 4.320 0.003 0.000 0.297 160 A C -2.875 174.644 177.584 -0.109 0.000 1.062 160 A CA -1.511 50.525 52.037 -0.001 0.000 0.686 160 A CB 1.467 20.454 19.000 -0.021 0.000 1.285 160 A HN 0.393 nan 8.150 nan 0.000 0.403 161 P HA 0.493 nan 4.420 nan 0.000 0.281 161 P C -0.501 176.721 177.300 -0.130 0.000 1.249 161 P CA -0.296 62.714 63.100 -0.150 0.000 0.810 161 P CB 0.587 32.193 31.700 -0.156 0.000 1.008 162 I N 2.244 122.755 120.570 -0.099 0.000 2.598 162 I HA 0.025 4.197 4.170 0.003 0.000 0.284 162 I C 0.945 177.033 176.117 -0.047 0.000 1.140 162 I CA -0.027 61.234 61.300 -0.064 0.000 1.420 162 I CB -0.160 37.722 38.000 -0.197 0.000 1.387 162 I HN 0.104 nan 8.210 nan 0.000 0.553 163 L N 5.537 126.765 121.223 0.009 0.000 2.466 163 L HA 0.233 4.575 4.340 0.003 0.000 0.257 163 L C 0.869 177.747 176.870 0.015 0.000 1.189 163 L CA -0.464 54.379 54.840 0.004 0.000 0.813 163 L CB 0.760 42.833 42.059 0.022 0.000 1.118 163 L HN 0.698 nan 8.230 nan 0.000 0.471 164 S N -1.126 114.578 115.700 0.006 0.000 2.585 164 S HA -0.035 4.437 4.470 0.003 0.000 0.273 164 S C 0.712 175.332 174.600 0.034 0.000 1.339 164 S CA -0.533 57.673 58.200 0.010 0.000 1.028 164 S CB 1.129 64.330 63.200 0.003 0.000 0.906 164 S HN 0.793 nan 8.310 nan 0.000 0.528 165 D N 1.488 121.910 120.400 0.036 0.000 2.264 165 D HA -0.110 4.532 4.640 0.003 0.000 0.208 165 D C 1.458 177.786 176.300 0.047 0.000 0.966 165 D CA 1.193 55.225 54.000 0.053 0.000 0.864 165 D CB -0.260 40.569 40.800 0.049 0.000 0.933 165 D HN 0.542 nan 8.370 nan 0.000 0.499 166 S N -0.049 115.670 115.700 0.031 0.000 2.355 166 S HA -0.154 4.318 4.470 0.003 0.000 0.222 166 S C 2.207 176.822 174.600 0.025 0.000 1.031 166 S CA 1.448 59.663 58.200 0.026 0.000 0.993 166 S CB -0.283 62.926 63.200 0.015 0.000 0.859 166 S HN 0.510 nan 8.310 nan 0.000 0.453 167 S N 0.635 116.347 115.700 0.021 0.000 2.383 167 S HA -0.129 4.343 4.470 0.003 0.000 0.227 167 S C 2.093 176.706 174.600 0.021 0.000 1.026 167 S CA 1.013 59.220 58.200 0.012 0.000 0.981 167 S CB -1.095 62.109 63.200 0.007 0.000 0.818 167 S HN 0.596 nan 8.310 nan 0.000 0.472 168 c N 1.942 120.572 118.600 0.051 0.000 2.453 168 c HA 0.135 4.707 4.570 0.003 0.000 0.277 168 c C 2.713 176.872 174.090 0.115 0.000 1.262 168 c CA 1.031 57.415 56.329 0.092 0.000 1.718 168 c CB -1.178 41.396 42.510 0.107 0.000 2.031 168 c HN 0.647 nan 8.230 nan 0.000 0.480 169 K N 0.976 121.431 120.400 0.091 0.000 2.148 169 K HA -0.085 4.237 4.320 0.003 0.000 0.204 169 K C 2.177 178.815 176.600 0.064 0.000 1.050 169 K CA 1.687 58.032 56.287 0.098 0.000 0.942 169 K CB -0.116 32.429 32.500 0.077 0.000 0.724 169 K HN 0.719 nan 8.250 nan 0.000 0.446 170 S N 0.435 116.152 115.700 0.027 0.000 2.428 170 S HA -0.010 4.462 4.470 0.003 0.000 0.230 170 S C 2.157 176.725 174.600 -0.053 0.000 1.014 170 S CA 0.682 58.880 58.200 -0.003 0.000 0.957 170 S CB 0.019 63.215 63.200 -0.006 0.000 0.784 170 S HN 0.256 nan 8.310 nan 0.000 0.499 171 A N 0.417 123.173 122.820 -0.106 0.000 1.929 171 A HA 0.229 4.551 4.320 0.003 0.000 0.216 171 A C 0.670 177.957 177.584 -0.496 0.000 1.176 171 A CA 0.546 52.382 52.037 -0.336 0.000 0.628 171 A CB -0.438 18.297 19.000 -0.442 0.000 0.816 171 A HN 0.657 nan 8.150 nan 0.000 0.444 172 Y N -0.295 120.032 120.300 0.045 0.000 2.477 172 Y HA 0.288 4.839 4.550 0.002 0.000 0.340 172 Y C -2.639 173.319 175.900 0.097 0.000 0.987 172 Y CA -2.681 55.477 58.100 0.097 0.000 1.127 172 Y CB 0.612 39.159 38.460 0.146 0.000 1.139 172 Y HN 0.117 nan 8.280 nan 0.000 0.637 173 P HA 0.009 nan 4.420 nan 0.000 0.264 173 P C 1.143 178.519 177.300 0.127 0.000 1.183 173 P CA 1.730 64.897 63.100 0.111 0.000 0.763 173 P CB 0.885 32.624 31.700 0.064 0.000 0.807 174 G N 2.929 111.791 108.800 0.103 0.000 2.212 174 G HA2 -0.344 3.618 3.960 0.003 0.000 0.266 174 G HA3 -0.344 3.618 3.960 0.003 0.000 0.266 174 G C 0.853 175.811 174.900 0.096 0.000 0.978 174 G CA 0.563 45.712 45.100 0.082 0.000 0.632 174 G HN 0.565 nan 8.290 nan 0.000 0.537 175 Q N -0.812 119.086 119.800 0.163 0.000 2.402 175 Q HA 0.365 4.707 4.340 0.003 0.000 0.231 175 Q C 0.881 177.030 176.000 0.249 0.000 0.888 175 Q CA 0.081 56.003 55.803 0.199 0.000 0.938 175 Q CB 0.822 29.762 28.738 0.336 0.000 1.086 175 Q HN 0.505 nan 8.270 nan 0.000 0.543 176 I N 2.205 122.907 120.570 0.221 0.000 2.395 176 I HA 0.140 4.312 4.170 0.003 0.000 0.289 176 I C 0.818 177.016 176.117 0.135 0.000 1.023 176 I CA 0.107 61.522 61.300 0.192 0.000 1.350 176 I CB 0.864 38.956 38.000 0.152 0.000 1.409 176 I HN 0.095 nan 8.210 nan 0.000 0.507 177 T N 0.983 115.615 114.554 0.130 0.000 2.922 177 T HA 0.248 4.600 4.350 0.003 0.000 0.281 177 T C 1.282 176.034 174.700 0.087 0.000 1.005 177 T CA -0.031 62.123 62.100 0.090 0.000 0.982 177 T CB 1.249 70.162 68.868 0.075 0.000 1.158 177 T HN 0.597 nan 8.240 nan 0.000 0.566 178 S N 0.526 116.262 115.700 0.059 0.000 2.440 178 S HA -0.145 4.327 4.470 0.003 0.000 0.240 178 S C 1.060 175.697 174.600 0.061 0.000 1.014 178 S CA 0.960 59.188 58.200 0.047 0.000 0.980 178 S CB -0.793 62.415 63.200 0.014 0.000 0.775 178 S HN 0.727 nan 8.310 nan 0.000 0.499 179 N N 0.717 119.467 118.700 0.083 0.000 2.238 179 N HA 0.384 5.126 4.740 0.003 0.000 0.222 179 N C -0.463 175.164 175.510 0.195 0.000 1.133 179 N CA 0.169 53.296 53.050 0.128 0.000 0.854 179 N CB 0.403 38.980 38.487 0.150 0.000 1.041 179 N HN 0.535 nan 8.380 nan 0.000 0.510 180 M N 0.312 120.012 119.600 0.166 0.000 2.644 180 M HA 0.506 4.988 4.480 0.003 0.000 0.304 180 M C -1.089 175.335 176.300 0.208 0.000 1.215 180 M CA -1.032 54.346 55.300 0.130 0.000 0.871 180 M CB 2.349 35.004 32.600 0.091 0.000 1.740 180 M HN -0.036 nan 8.290 nan 0.000 0.464 181 F N -1.170 118.818 119.950 0.063 0.000 2.645 181 F HA 0.824 5.351 4.527 -0.000 0.000 0.310 181 F C -1.554 174.289 175.800 0.072 0.000 1.102 181 F CA -1.268 56.764 58.000 0.054 0.000 0.952 181 F CB 0.799 39.828 39.000 0.049 0.000 1.326 181 F HN 0.485 nan 8.300 nan 0.000 0.456 182 c N 1.988 120.753 118.600 0.274 0.000 2.365 182 c HA 0.948 5.520 4.570 0.003 0.000 0.349 182 c C 0.002 174.283 174.090 0.318 0.000 1.191 182 c CA -0.186 56.257 56.329 0.189 0.000 2.114 182 c CB 0.728 43.308 42.510 0.116 0.000 2.367 182 c HN 1.073 nan 8.230 nan 0.000 0.530 183 A N 1.918 124.901 122.820 0.272 0.000 2.530 183 A HA 0.634 4.956 4.320 0.003 0.000 0.279 183 A C -1.496 176.123 177.584 0.058 0.000 1.109 183 A CA -0.351 51.758 52.037 0.119 0.000 0.763 183 A CB 0.271 19.267 19.000 -0.006 0.000 1.257 183 A HN 0.788 nan 8.150 nan 0.000 0.424 184 Y N 2.725 123.058 120.300 0.055 0.000 2.350 184 Y HA 0.307 4.857 4.550 -0.000 0.000 0.340 184 Y C 1.280 177.195 175.900 0.026 0.000 1.006 184 Y CA -0.319 57.802 58.100 0.035 0.000 1.166 184 Y CB 1.233 39.712 38.460 0.031 0.000 1.168 184 Y HN 0.653 nan 8.280 nan 0.000 0.502 185 L N 1.866 123.159 121.223 0.118 0.000 2.376 185 L HA -0.113 4.229 4.340 0.003 0.000 0.219 185 L C 1.187 178.099 176.870 0.070 0.000 1.133 185 L CA 0.879 55.757 54.840 0.064 0.000 0.816 185 L CB -0.103 41.972 42.059 0.028 0.000 0.933 185 L HN 0.663 nan 8.230 nan 0.000 0.449 186 E N 0.493 120.757 120.200 0.106 0.000 2.418 186 E HA 0.094 4.446 4.350 0.003 0.000 0.197 186 E C 0.923 177.562 176.600 0.065 0.000 1.026 186 E CA 0.535 56.980 56.400 0.074 0.000 0.862 186 E CB -0.204 29.538 29.700 0.070 0.000 0.799 186 E HN 0.356 nan 8.360 nan 0.000 0.518 187 G N 1.806 110.665 108.800 0.098 0.000 3.450 187 G HA2 -0.281 3.681 3.960 0.003 0.000 0.668 187 G HA3 -0.281 3.681 3.960 0.003 0.000 0.668 187 G C -0.869 174.060 174.900 0.049 0.000 0.941 187 G CA -0.197 44.950 45.100 0.078 0.000 0.766 187 G HN 0.156 nan 8.290 nan 0.000 0.451 188 K N 0.609 121.028 120.400 0.032 0.000 6.958 188 K HA -0.052 4.270 4.320 0.003 0.000 0.778 188 K C -0.457 176.249 176.600 0.177 0.000 2.415 188 K CA 1.354 57.678 56.287 0.061 0.000 1.749 188 K CB -0.243 32.225 32.500 -0.053 0.000 2.102 188 K HN 1.023 nan 8.250 nan 0.000 0.285 189 D N 0.141 120.622 120.400 0.135 0.000 2.692 189 D HA 0.374 5.016 4.640 0.003 0.000 0.303 189 D C -0.882 175.493 176.300 0.124 0.000 1.278 189 D CA 0.106 54.197 54.000 0.152 0.000 0.852 189 D CB 1.490 42.359 40.800 0.115 0.000 1.375 189 D HN 0.335 nan 8.370 nan 0.000 0.453 190 S N -0.554 115.234 115.700 0.147 0.000 2.669 190 S HA 0.751 5.223 4.470 0.003 0.000 0.270 190 S C -0.002 174.639 174.600 0.068 0.000 1.225 190 S CA -0.465 57.802 58.200 0.111 0.000 0.991 190 S CB 1.357 64.660 63.200 0.172 0.000 0.987 190 S HN 0.657 nan 8.310 nan 0.000 0.552 191 c N -0.112 118.527 118.600 0.065 0.000 3.336 191 c HA 0.511 5.083 4.570 0.003 0.000 0.339 191 c C -1.241 172.907 174.090 0.097 0.000 1.468 191 c CA -0.579 55.782 56.329 0.054 0.000 1.287 191 c CB 1.135 43.652 42.510 0.010 0.000 1.682 191 c HN 1.062 nan 8.230 nan 0.000 0.451 192 Q N 0.838 120.704 119.800 0.110 0.000 2.315 192 Q HA 0.406 4.748 4.340 0.003 0.000 0.289 192 Q C 1.085 177.253 176.000 0.280 0.000 1.044 192 Q CA 1.805 57.722 55.803 0.189 0.000 0.920 192 Q CB 0.264 29.128 28.738 0.209 0.000 1.214 192 Q HN 1.417 nan 8.270 nan 0.000 0.392 193 G N 2.272 111.266 108.800 0.324 0.000 2.268 193 G HA2 -0.265 3.697 3.960 0.003 0.000 0.240 193 G HA3 -0.265 3.697 3.960 0.003 0.000 0.240 193 G C 0.483 175.620 174.900 0.395 0.000 1.010 193 G CA 0.204 45.554 45.100 0.416 0.000 0.618 193 G HN 0.664 nan 8.290 nan 0.000 0.516 194 D N 1.131 121.695 120.400 0.273 0.000 2.349 194 D HA 0.224 4.866 4.640 0.003 0.000 0.215 194 D C 1.346 177.762 176.300 0.193 0.000 1.016 194 D CA 0.673 54.805 54.000 0.221 0.000 0.870 194 D CB 0.132 41.020 40.800 0.147 0.000 0.917 194 D HN 0.359 nan 8.370 nan 0.000 0.524 195 S N -0.574 115.246 115.700 0.200 0.000 2.558 195 S HA 0.287 4.759 4.470 0.003 0.000 0.293 195 S C 1.563 176.204 174.600 0.068 0.000 1.292 195 S CA 0.820 59.133 58.200 0.188 0.000 1.063 195 S CB 0.884 64.274 63.200 0.317 0.000 0.831 195 S HN 0.473 nan 8.310 nan 0.000 0.499 196 G N 2.242 111.064 108.800 0.036 0.000 2.234 196 G HA2 -0.204 3.758 3.960 0.003 0.000 0.260 196 G HA3 -0.204 3.758 3.960 0.003 0.000 0.260 196 G C 0.421 175.366 174.900 0.075 0.000 0.987 196 G CA 0.072 45.175 45.100 0.004 0.000 0.625 196 G HN 1.106 nan 8.290 nan 0.000 0.532 197 G N 0.315 109.185 108.800 0.118 0.000 2.557 197 G HA2 0.696 4.658 3.960 0.003 0.000 0.292 197 G HA3 0.696 4.658 3.960 0.003 0.000 0.292 197 G C -2.268 172.723 174.900 0.152 0.000 1.237 197 G CA -0.606 44.577 45.100 0.138 0.000 0.978 197 G HN 0.276 nan 8.290 nan 0.000 0.498 198 P HA 0.364 nan 4.420 nan 0.000 0.281 198 P C -0.768 176.605 177.300 0.122 0.000 1.249 198 P CA -0.478 62.718 63.100 0.160 0.000 0.810 198 P CB 1.724 33.589 31.700 0.274 0.000 1.008 199 V N 2.811 122.774 119.914 0.082 0.000 2.380 199 V HA 0.240 4.362 4.120 0.003 0.000 0.286 199 V C 0.028 176.135 176.094 0.022 0.000 1.015 199 V CA -0.659 61.655 62.300 0.022 0.000 0.834 199 V CB 1.821 33.615 31.823 -0.049 0.000 1.009 199 V HN 0.235 nan 8.190 nan 0.000 0.428 200 V N 4.026 123.944 119.914 0.007 0.000 2.417 200 V HA 0.478 4.600 4.120 0.003 0.000 0.291 200 V C -0.239 175.838 176.094 -0.027 0.000 1.024 200 V CA -0.269 62.005 62.300 -0.043 0.000 0.861 200 V CB 1.678 33.453 31.823 -0.080 0.000 0.985 200 V HN 0.992 nan 8.190 nan 0.000 0.436 201 c N 2.865 121.437 118.600 -0.047 0.000 2.364 201 c HA 0.521 5.092 4.570 0.003 0.000 0.324 201 c C 0.888 174.950 174.090 -0.047 0.000 1.234 201 c CA -0.807 55.493 56.329 -0.048 0.000 1.417 201 c CB 0.542 43.003 42.510 -0.081 0.000 2.101 201 c HN 1.026 nan 8.230 nan 0.000 0.466 202 S N 1.213 116.895 115.700 -0.031 0.000 3.614 202 S HA -0.134 4.338 4.470 0.003 0.000 0.360 202 S C 1.175 175.759 174.600 -0.027 0.000 1.023 202 S CA 1.519 59.703 58.200 -0.025 0.000 1.114 202 S CB -1.591 61.589 63.200 -0.032 0.000 0.907 202 S HN 2.481 nan 8.310 nan 0.000 0.470 203 G N -0.691 108.092 108.800 -0.027 0.000 2.153 203 G HA2 -0.327 3.635 3.960 0.003 0.000 0.252 203 G HA3 -0.327 3.635 3.960 0.003 0.000 0.252 203 G C -0.018 174.837 174.900 -0.076 0.000 0.994 203 G CA 0.922 45.999 45.100 -0.038 0.000 0.698 203 G HN 0.596 nan 8.290 nan 0.000 0.521 210 Q N 2.274 122.093 119.800 0.032 0.000 2.349 210 Q HA 0.486 4.828 4.340 0.003 0.000 0.209 210 Q C 0.643 176.808 176.000 0.275 0.000 0.920 210 Q CA 0.941 56.795 55.803 0.085 0.000 0.901 210 Q CB 1.388 30.105 28.738 -0.035 0.000 1.021 210 Q HN 0.770 nan 8.270 nan 0.000 0.519 211 G N 0.000 108.969 108.800 0.282 0.000 2.694 211 G HA2 0.666 4.628 3.960 0.003 0.000 0.290 211 G HA3 0.666 4.628 3.960 0.003 0.000 0.290 211 G C -1.334 173.689 174.900 0.204 0.000 1.386 211 G CA -0.633 44.670 45.100 0.338 0.000 0.872 211 G HN 0.016 nan 8.290 nan 0.000 0.475 212 I N 0.642 121.330 120.570 0.197 0.000 2.436 212 I HA 0.248 4.420 4.170 0.003 0.000 0.289 212 I C 0.004 176.260 176.117 0.231 0.000 1.010 212 I CA -1.055 60.351 61.300 0.177 0.000 1.098 212 I CB 2.320 40.386 38.000 0.110 0.000 1.266 212 I HN 0.119 nan 8.210 nan 0.000 0.434 213 V N 5.321 125.389 119.914 0.256 0.000 2.452 213 V HA -0.057 4.065 4.120 0.003 0.000 0.286 213 V C 0.898 177.035 176.094 0.071 0.000 0.995 213 V CA 0.747 63.134 62.300 0.145 0.000 1.116 213 V CB 0.346 32.282 31.823 0.188 0.000 0.954 213 V HN 0.982 nan 8.190 nan 0.000 0.473 214 S N 5.421 121.066 115.700 -0.093 0.000 2.942 214 S HA 0.351 4.823 4.470 0.003 0.000 0.220 214 S C 0.127 174.804 174.600 0.128 0.000 0.945 214 S CA 0.048 58.325 58.200 0.128 0.000 0.851 214 S CB 0.517 63.797 63.200 0.132 0.000 0.820 214 S HN 0.872 nan 8.310 nan 0.000 0.624 215 W N -0.187 120.932 121.300 -0.302 0.000 2.961 215 W HA 0.664 5.331 4.660 0.012 0.000 0.368 215 W C -0.441 175.895 176.519 -0.306 0.000 1.213 215 W CA -0.531 56.640 57.345 -0.290 0.000 1.173 215 W CB 0.356 29.644 29.460 -0.287 0.000 1.487 215 W HN 0.567 nan 8.180 nan 0.000 0.585 216 G N 0.105 108.998 108.800 0.156 0.000 2.506 216 G HA2 0.424 4.386 3.960 0.003 0.000 0.292 216 G HA3 0.424 4.386 3.960 0.003 0.000 0.292 216 G C -2.028 173.007 174.900 0.225 0.000 1.425 216 G CA -0.364 44.734 45.100 -0.004 0.000 0.788 216 G HN 0.628 nan 8.290 nan 0.000 0.490 220 c N 0.239 118.875 118.600 0.060 0.000 3.465 220 c HA 0.845 5.417 4.570 0.003 0.000 0.193 220 c C -0.209 173.913 174.090 0.053 0.000 1.515 220 c CA -0.455 55.906 56.329 0.054 0.000 1.340 220 c CB -0.538 41.995 42.510 0.039 0.000 1.928 220 c HN 0.752 nan 8.230 nan 0.000 0.510 221 Q N 0.449 120.284 119.800 0.057 0.000 2.962 221 Q HA 0.168 4.510 4.340 0.003 0.000 0.270 221 Q C -1.017 175.006 176.000 0.039 0.000 0.949 221 Q CA -0.374 55.455 55.803 0.044 0.000 0.829 221 Q CB 0.645 29.410 28.738 0.046 0.000 1.869 221 Q HN 0.516 nan 8.270 nan 0.000 0.494 222 K N 1.847 122.263 120.400 0.026 0.000 2.416 222 K HA 0.181 4.503 4.320 0.003 0.000 0.283 222 K C -0.380 176.217 176.600 -0.006 0.000 1.037 222 K CA 0.395 56.693 56.287 0.018 0.000 0.995 222 K CB 0.160 32.667 32.500 0.012 0.000 0.938 222 K HN 0.646 nan 8.250 nan 0.000 0.475 223 N N 2.551 121.242 118.700 -0.015 0.000 2.782 223 N HA -0.148 4.594 4.740 0.003 0.000 0.251 223 N C -1.285 174.140 175.510 -0.142 0.000 1.101 223 N CA 0.949 53.959 53.050 -0.067 0.000 0.764 223 N CB -0.426 38.018 38.487 -0.072 0.000 1.122 223 N HN 0.593 nan 8.380 nan 0.000 0.561 224 K N -0.000 120.356 120.400 -0.073 0.000 2.842 224 K HA 0.317 4.639 4.320 0.003 0.000 0.176 224 K C -2.390 174.266 176.600 0.093 0.000 1.080 224 K CA -1.198 55.056 56.287 -0.055 0.000 0.954 224 K CB 1.794 34.319 32.500 0.042 0.000 1.203 224 K HN 0.099 nan 8.250 nan 0.000 0.611 225 P HA 0.024 nan 4.420 nan 0.000 0.272 225 P C 0.547 177.903 177.300 0.093 0.000 1.254 225 P CA -0.160 63.006 63.100 0.111 0.000 0.795 225 P CB 0.624 32.380 31.700 0.093 0.000 1.022 226 G N -0.738 108.096 108.800 0.056 0.000 2.467 226 G HA2 0.446 4.408 3.960 0.003 0.000 0.257 226 G HA3 0.446 4.408 3.960 0.003 0.000 0.257 226 G C -0.791 173.840 174.900 -0.447 0.000 1.227 226 G CA -0.383 44.596 45.100 -0.202 0.000 0.835 226 G HN 0.326 nan 8.290 nan 0.000 0.556 227 V N 1.739 121.066 119.914 -0.978 0.000 2.459 227 V HA 0.454 4.576 4.120 0.003 0.000 0.295 227 V C -1.090 174.303 176.094 -1.168 0.000 1.029 227 V CA -0.666 60.965 62.300 -1.115 0.000 0.874 227 V CB 0.950 31.632 31.823 -1.901 0.000 0.985 227 V HN 0.627 nan 8.190 nan 0.000 0.438 228 Y N 1.000 120.916 120.300 -0.640 0.000 2.406 228 Y HA 0.446 4.998 4.550 0.002 0.000 0.340 228 Y C 0.786 176.404 175.900 -0.469 0.000 0.975 228 Y CA -0.757 56.970 58.100 -0.622 0.000 1.056 228 Y CB 2.067 39.829 38.460 -1.163 0.000 1.210 228 Y HN 0.590 nan 8.280 nan 0.000 0.448 229 T N 3.286 117.816 114.554 -0.040 0.000 2.928 229 T HA 0.018 4.370 4.350 0.003 0.000 0.305 229 T C 0.138 174.975 174.700 0.229 0.000 1.035 229 T CA -0.232 61.928 62.100 0.098 0.000 1.145 229 T CB 0.196 69.114 68.868 0.083 0.000 0.963 229 T HN 0.391 nan 8.240 nan 0.000 0.545 230 K N 3.737 124.357 120.400 0.366 0.000 2.206 230 K HA 0.240 4.562 4.320 0.003 0.000 0.268 230 K C 1.050 177.896 176.600 0.411 0.000 1.111 230 K CA -0.352 56.214 56.287 0.464 0.000 0.955 230 K CB -0.025 32.686 32.500 0.352 0.000 1.406 230 K HN 0.391 nan 8.250 nan 0.000 0.427 231 V N 2.886 123.034 119.914 0.390 0.000 2.392 231 V HA -0.353 3.769 4.120 0.003 0.000 0.249 231 V C 2.309 178.565 176.094 0.270 0.000 1.059 231 V CA 1.924 64.449 62.300 0.375 0.000 1.051 231 V CB -0.963 31.009 31.823 0.248 0.000 0.658 231 V HN 0.983 nan 8.190 nan 0.000 0.455 232 c N 0.266 118.955 118.600 0.149 0.000 2.409 232 c HA -0.079 4.493 4.570 0.003 0.000 0.288 232 c C 2.157 176.252 174.090 0.008 0.000 1.395 232 c CA 0.672 57.040 56.329 0.066 0.000 1.792 232 c CB -1.832 40.688 42.510 0.016 0.000 1.847 232 c HN 0.563 nan 8.230 nan 0.000 0.534 233 N N -0.241 118.405 118.700 -0.090 0.000 2.467 233 N HA 0.080 4.822 4.740 0.003 0.000 0.184 233 N C 0.673 175.901 175.510 -0.472 0.000 1.106 233 N CA 0.792 53.638 53.050 -0.340 0.000 0.892 233 N CB -0.314 37.833 38.487 -0.568 0.000 0.969 233 N HN 0.760 nan 8.380 nan 0.000 0.454 234 Y N -1.525 118.856 120.300 0.135 0.000 2.481 234 Y HA 0.270 4.821 4.550 0.002 0.000 0.247 234 Y C 1.755 177.811 175.900 0.260 0.000 1.151 234 Y CA -0.260 57.988 58.100 0.248 0.000 1.238 234 Y CB 0.191 38.827 38.460 0.293 0.000 1.179 234 Y HN -0.178 nan 8.280 nan 0.000 0.524 235 V N -0.740 119.316 119.914 0.237 0.000 2.407 235 V HA -0.280 3.842 4.120 0.003 0.000 0.248 235 V C 2.067 178.229 176.094 0.114 0.000 1.055 235 V CA 2.430 64.818 62.300 0.147 0.000 1.049 235 V CB -0.569 31.300 31.823 0.078 0.000 0.662 235 V HN 0.362 nan 8.190 nan 0.000 0.455 236 S N -1.410 114.368 115.700 0.129 0.000 2.355 236 S HA -0.235 4.237 4.470 0.003 0.000 0.222 236 S C 1.507 176.185 174.600 0.131 0.000 1.031 236 S CA 1.696 59.955 58.200 0.098 0.000 0.993 236 S CB -0.468 62.789 63.200 0.095 0.000 0.859 236 S HN 0.802 nan 8.310 nan 0.000 0.453 237 W N 2.512 123.853 121.300 0.068 0.000 2.358 237 W HA -0.049 4.612 4.660 0.003 0.000 0.303 237 W C 1.626 178.155 176.519 0.016 0.000 1.208 237 W CA 0.966 58.355 57.345 0.073 0.000 1.274 237 W CB -0.489 29.091 29.460 0.201 0.000 1.138 237 W HN 0.179 nan 8.180 nan 0.000 0.515 238 I N 0.999 121.501 120.570 -0.112 0.000 2.099 238 I HA -0.382 3.790 4.170 0.003 0.000 0.239 238 I C 2.531 178.387 176.117 -0.436 0.000 1.066 238 I CA 1.922 62.967 61.300 -0.425 0.000 1.324 238 I CB -0.787 37.141 38.000 -0.120 0.000 1.037 238 I HN -0.078 nan 8.210 nan 0.000 0.401 239 K N 0.149 120.410 120.400 -0.232 0.000 2.063 239 K HA -0.290 4.032 4.320 0.003 0.000 0.208 239 K C 2.175 178.628 176.600 -0.246 0.000 1.048 239 K CA 1.797 57.955 56.287 -0.215 0.000 0.928 239 K CB -0.253 32.184 32.500 -0.105 0.000 0.713 239 K HN 0.199 nan 8.250 nan 0.000 0.442 240 Q N 0.793 120.460 119.800 -0.222 0.000 2.050 240 Q HA -0.122 4.220 4.340 0.003 0.000 0.202 240 Q C 1.854 177.685 176.000 -0.281 0.000 0.980 240 Q CA 2.228 57.917 55.803 -0.189 0.000 0.840 240 Q CB -0.489 28.180 28.738 -0.114 0.000 0.898 240 Q HN 0.188 nan 8.270 nan 0.000 0.424 241 T N 0.584 114.852 114.554 -0.475 0.000 2.708 241 T HA -0.110 4.242 4.350 0.003 0.000 0.266 241 T C 1.580 175.956 174.700 -0.540 0.000 1.037 241 T CA 1.376 63.144 62.100 -0.554 0.000 1.146 241 T CB -0.248 68.068 68.868 -0.919 0.000 0.865 241 T HN 0.169 nan 8.240 nan 0.000 0.435 242 I N 1.678 121.820 120.570 -0.714 0.000 2.286 242 I HA -0.045 4.127 4.170 0.003 0.000 0.248 242 I C 2.591 178.534 176.117 -0.290 0.000 1.115 242 I CA 0.396 61.219 61.300 -0.795 0.000 1.392 242 I CB -0.957 36.515 38.000 -0.881 0.000 1.065 242 I HN 0.180 nan 8.210 nan 0.000 0.418 243 A N -1.371 121.316 122.820 -0.222 0.000 2.121 243 A HA -0.048 4.274 4.320 0.003 0.000 0.218 243 A C 2.322 179.881 177.584 -0.042 0.000 1.154 243 A CA 1.621 53.601 52.037 -0.095 0.000 0.679 243 A CB -0.382 18.566 19.000 -0.087 0.000 0.795 243 A HN 0.369 nan 8.150 nan 0.000 0.458 244 S N -0.561 115.109 115.700 -0.050 0.000 2.559 244 S HA 0.199 4.671 4.470 0.003 0.000 0.226 244 S C 0.426 175.052 174.600 0.043 0.000 1.000 244 S CA -0.543 57.651 58.200 -0.010 0.000 0.948 244 S CB 0.073 63.254 63.200 -0.032 0.000 0.870 244 S HN 0.603 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.764 118.700 0.107 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.186 53.050 0.226 0.000 0.885 245 N CB 0.000 38.679 38.487 0.321 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667