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 1k1m_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 0.000 176.109 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 17 V N 4.346 124.263 119.914 0.006 0.000 2.439 17 V HA 0.658 4.819 4.120 0.068 0.000 0.282 17 V C 1.195 177.291 176.094 0.004 0.000 1.039 17 V CA 0.607 62.907 62.300 -0.000 0.000 0.913 17 V CB 1.303 33.131 31.823 0.008 0.000 0.983 17 V HN 1.128 nan 8.190 nan 0.000 0.460 18 G N 3.570 112.366 108.800 -0.007 0.000 2.153 18 G HA2 -0.165 3.836 3.960 0.068 0.000 0.252 18 G HA3 -0.165 3.836 3.960 0.068 0.000 0.252 18 G C 0.512 175.420 174.900 0.013 0.000 0.994 18 G CA 0.282 45.376 45.100 -0.010 0.000 0.698 18 G HN 1.285 nan 8.290 nan 0.000 0.521 19 G N -0.702 108.103 108.800 0.010 0.000 2.574 19 G HA2 0.847 4.848 3.960 0.068 0.000 0.248 19 G HA3 0.847 4.848 3.960 0.068 0.000 0.248 19 G C -0.309 174.640 174.900 0.082 0.000 1.422 19 G CA -0.351 44.756 45.100 0.012 0.000 1.051 19 G HN 1.370 nan 8.290 nan 0.000 0.560 20 Y N -3.439 116.840 120.300 -0.034 0.000 2.615 20 Y HA 0.653 5.246 4.550 0.072 0.000 0.341 20 Y C -0.204 175.669 175.900 -0.045 0.000 1.089 20 Y CA -1.393 56.687 58.100 -0.034 0.000 1.049 20 Y CB 0.546 38.989 38.460 -0.028 0.000 1.296 20 Y HN 0.424 nan 8.280 nan 0.000 0.470 21 T N 1.797 116.399 114.554 0.081 0.000 2.817 21 T HA 0.069 4.460 4.350 0.068 0.000 0.295 21 T C 0.854 175.573 174.700 0.033 0.000 0.958 21 T CA -0.156 61.942 62.100 -0.004 0.000 1.157 21 T CB 0.197 69.090 68.868 0.043 0.000 0.898 21 T HN 0.914 nan 8.240 nan 0.000 0.536 22 c N 2.697 121.217 118.600 -0.134 0.000 2.432 22 c HA 0.345 4.956 4.570 0.068 0.000 0.277 22 c C 1.686 175.793 174.090 0.028 0.000 1.249 22 c CA 0.467 56.747 56.329 -0.082 0.000 1.725 22 c CB -1.598 40.796 42.510 -0.193 0.000 2.028 22 c HN 1.234 nan 8.230 nan 0.000 0.477 23 G N -0.780 108.019 108.800 -0.001 0.000 2.841 23 G HA2 0.441 4.442 3.960 0.068 0.000 0.684 23 G HA3 0.441 4.442 3.960 0.068 0.000 0.684 23 G C -0.479 174.421 174.900 0.001 0.000 1.273 23 G CA -0.478 44.633 45.100 0.018 0.000 0.811 23 G HN 1.066 nan 8.290 nan 0.000 0.631 24 A N 2.440 125.269 122.820 0.014 0.000 2.573 24 A HA 0.418 4.779 4.320 0.068 0.000 0.250 24 A C 1.526 179.116 177.584 0.010 0.000 1.049 24 A CA 1.270 53.319 52.037 0.020 0.000 0.767 24 A CB -0.261 18.756 19.000 0.028 0.000 0.965 24 A HN 2.036 nan 8.150 nan 0.000 0.514 25 N N 1.024 119.727 118.700 0.006 0.000 2.714 25 N HA -0.205 4.576 4.740 0.068 0.000 0.250 25 N C 0.912 176.406 175.510 -0.027 0.000 1.117 25 N CA 1.625 54.671 53.050 -0.006 0.000 0.719 25 N CB -1.860 36.634 38.487 0.012 0.000 1.081 25 N HN 1.081 nan 8.380 nan 0.000 0.557 26 T N -3.927 110.601 114.554 -0.042 0.000 3.088 26 T HA 0.177 4.568 4.350 0.068 0.000 0.259 26 T C 0.912 175.564 174.700 -0.080 0.000 1.122 26 T CA 0.533 62.612 62.100 -0.034 0.000 1.095 26 T CB 0.391 69.252 68.868 -0.010 0.000 0.930 26 T HN 0.050 nan 8.240 nan 0.000 0.508 27 V N 3.723 123.527 119.914 -0.184 0.000 2.271 27 V HA 0.285 4.446 4.120 0.068 0.000 0.259 27 V C -1.557 174.257 176.094 -0.468 0.000 1.030 27 V CA -1.699 60.346 62.300 -0.426 0.000 0.957 27 V CB 1.053 32.576 31.823 -0.501 0.000 1.186 27 V HN 0.193 nan 8.190 nan 0.000 0.471 28 P HA -0.166 nan 4.420 nan 0.000 0.223 28 P C 0.919 178.194 177.300 -0.042 0.000 1.144 28 P CA 1.347 64.397 63.100 -0.084 0.000 0.783 28 P CB 0.047 31.764 31.700 0.029 0.000 0.771 29 Y N -1.740 118.588 120.300 0.045 0.000 2.457 29 Y HA 0.440 5.036 4.550 0.077 0.000 0.263 29 Y C 1.113 177.053 175.900 0.067 0.000 1.164 29 Y CA -1.192 56.940 58.100 0.054 0.000 1.274 29 Y CB -1.180 37.307 38.460 0.045 0.000 1.097 29 Y HN -0.163 nan 8.280 nan 0.000 0.523 30 Q N 2.072 121.716 119.800 -0.258 0.000 2.313 30 Q HA 0.433 4.814 4.340 0.068 0.000 0.266 30 Q C -1.213 174.871 176.000 0.139 0.000 0.989 30 Q CA -0.122 55.636 55.803 -0.074 0.000 0.890 30 Q CB 1.110 29.704 28.738 -0.239 0.000 1.200 30 Q HN 0.254 nan 8.270 nan 0.000 0.396 31 V N 3.345 123.384 119.914 0.209 0.000 2.769 31 V HA 0.568 4.729 4.120 0.068 0.000 0.312 31 V C -0.716 175.529 176.094 0.252 0.000 1.061 31 V CA -0.732 61.684 62.300 0.194 0.000 0.931 31 V CB 2.198 34.087 31.823 0.110 0.000 1.010 31 V HN 0.828 nan 8.190 nan 0.000 0.433 32 S N 4.585 120.327 115.700 0.071 0.000 2.449 32 S HA 0.666 5.177 4.470 0.068 0.000 0.310 32 S C -0.863 173.593 174.600 -0.240 0.000 1.096 32 S CA -0.600 57.555 58.200 -0.074 0.000 1.095 32 S CB 0.529 63.440 63.200 -0.481 0.000 1.007 32 S HN 0.549 nan 8.310 nan 0.000 0.474 33 L N 5.598 126.546 121.223 -0.458 0.000 2.265 33 L HA 0.500 4.881 4.340 0.068 0.000 0.288 33 L C 0.668 177.025 176.870 -0.855 0.000 1.058 33 L CA -0.566 53.847 54.840 -0.712 0.000 0.809 33 L CB 0.815 42.240 42.059 -1.056 0.000 1.179 33 L HN 0.664 nan 8.230 nan 0.000 0.429 38 G N 0.627 109.319 108.800 -0.180 0.000 2.175 38 G HA2 -0.087 3.914 3.960 0.068 0.000 0.244 38 G HA3 -0.087 3.914 3.960 0.068 0.000 0.244 38 G C -0.148 174.831 174.900 0.131 0.000 0.982 38 G CA 0.754 45.853 45.100 -0.003 0.000 0.641 38 G HN 2.175 nan 8.290 nan 0.000 0.527 39 Y N -3.100 117.172 120.300 -0.047 0.000 2.765 39 Y HA 0.646 5.231 4.550 0.059 0.000 0.350 39 Y C -0.632 175.268 175.900 0.000 0.000 1.196 39 Y CA -1.322 56.752 58.100 -0.043 0.000 1.119 39 Y CB 0.065 38.496 38.460 -0.047 0.000 1.368 39 Y HN 0.508 nan 8.280 nan 0.000 0.463 40 H N 2.360 121.383 119.070 -0.078 0.000 2.690 40 H HA 0.422 5.032 4.556 0.090 0.000 0.314 40 H C -0.090 175.242 175.328 0.007 0.000 1.069 40 H CA 0.053 55.983 56.048 -0.196 0.000 1.436 40 H CB 0.644 30.252 29.762 -0.257 0.000 1.462 40 H HN 0.647 nan 8.280 nan 0.000 0.511 41 F N 1.006 120.537 119.950 -0.699 0.000 2.789 41 F HA 0.451 5.019 4.527 0.069 0.000 0.320 41 F C -0.410 175.138 175.800 -0.420 0.000 1.079 41 F CA -0.654 57.116 58.000 -0.383 0.000 1.205 41 F CB 0.082 38.945 39.000 -0.229 0.000 1.046 41 F HN 0.443 nan 8.300 nan 0.000 0.586 42 c N 0.408 118.306 118.600 -1.169 0.000 3.306 42 c HA 0.774 5.385 4.570 0.068 0.000 0.335 42 c C 0.562 174.405 174.090 -0.411 0.000 1.382 42 c CA -0.530 55.438 56.329 -0.601 0.000 1.254 42 c CB 1.193 43.423 42.510 -0.466 0.000 1.555 42 c HN 0.686 nan 8.230 nan 0.000 0.463 43 G N -0.322 108.457 108.800 -0.034 0.000 2.705 43 G HA2 0.865 4.866 3.960 0.068 0.000 0.299 43 G HA3 0.865 4.866 3.960 0.068 0.000 0.299 43 G C -0.370 174.556 174.900 0.044 0.000 1.315 43 G CA 0.109 45.299 45.100 0.150 0.000 1.045 43 G HN 1.474 nan 8.290 nan 0.000 0.517 44 G N -1.889 106.975 108.800 0.106 0.000 2.495 44 G HA2 0.530 4.531 3.960 0.068 0.000 0.294 44 G HA3 0.530 4.531 3.960 0.068 0.000 0.294 44 G C -1.439 173.548 174.900 0.145 0.000 1.397 44 G CA -0.271 44.883 45.100 0.090 0.000 0.790 44 G HN 0.955 nan 8.290 nan 0.000 0.486 45 S N -0.614 115.178 115.700 0.154 0.000 2.557 45 S HA 0.508 5.019 4.470 0.068 0.000 0.291 45 S C -0.867 173.842 174.600 0.181 0.000 1.116 45 S CA -0.499 57.828 58.200 0.211 0.000 0.992 45 S CB 1.750 65.070 63.200 0.199 0.000 1.028 45 S HN 0.783 nan 8.310 nan 0.000 0.484 46 L N 4.949 126.295 121.223 0.205 0.000 2.369 46 L HA 0.421 4.802 4.340 0.068 0.000 0.279 46 L C 0.696 177.656 176.870 0.150 0.000 1.108 46 L CA 0.205 55.147 54.840 0.170 0.000 0.852 46 L CB 0.046 42.203 42.059 0.163 0.000 1.169 46 L HN 0.823 nan 8.230 nan 0.000 0.452 47 I N 1.149 121.804 120.570 0.142 0.000 3.941 47 I HA 0.408 4.619 4.170 0.068 0.000 0.321 47 I C -0.185 175.994 176.117 0.103 0.000 1.284 47 I CA -0.163 61.198 61.300 0.101 0.000 1.226 47 I CB -0.133 37.917 38.000 0.083 0.000 1.045 47 I HN 0.711 nan 8.210 nan 0.000 0.420 48 N N -0.608 118.179 118.700 0.144 0.000 3.348 48 N HA 0.050 4.831 4.740 0.068 0.000 0.233 48 N C 0.372 175.967 175.510 0.141 0.000 1.440 48 N CA -0.087 53.046 53.050 0.137 0.000 0.887 48 N CB 0.647 39.224 38.487 0.150 0.000 1.410 48 N HN -0.078 nan 8.380 nan 0.000 0.502 49 S N -1.212 114.553 115.700 0.109 0.000 2.462 49 S HA -0.265 4.246 4.470 0.068 0.000 0.243 49 S C 0.946 175.577 174.600 0.052 0.000 1.003 49 S CA 1.754 59.999 58.200 0.076 0.000 0.970 49 S CB -0.365 62.869 63.200 0.057 0.000 0.762 49 S HN 0.727 nan 8.310 nan 0.000 0.510 50 Q N -1.406 118.436 119.800 0.071 0.000 2.103 50 Q HA 0.312 4.693 4.340 0.068 0.000 0.219 50 Q C -1.440 174.421 176.000 -0.232 0.000 0.784 50 Q CA -0.451 55.300 55.803 -0.087 0.000 1.014 50 Q CB 0.771 29.424 28.738 -0.141 0.000 1.183 50 Q HN 0.654 nan 8.270 nan 0.000 0.469 51 W N 0.170 121.479 121.300 0.016 0.000 2.839 51 W HA 0.575 5.276 4.660 0.068 0.000 0.334 51 W C -0.963 175.573 176.519 0.029 0.000 1.064 51 W CA -0.676 56.678 57.345 0.015 0.000 1.236 51 W CB 1.705 31.166 29.460 0.001 0.000 1.405 51 W HN -0.286 nan 8.180 nan 0.000 0.478 52 V N 3.983 124.063 119.914 0.276 0.000 2.555 52 V HA 0.527 4.688 4.120 0.068 0.000 0.302 52 V C -0.742 175.475 176.094 0.204 0.000 1.038 52 V CA -1.166 61.247 62.300 0.188 0.000 0.887 52 V CB 1.720 33.607 31.823 0.107 0.000 0.991 52 V HN 0.314 nan 8.190 nan 0.000 0.434 53 V N 4.156 124.167 119.914 0.162 0.000 2.435 53 V HA 0.847 5.008 4.120 0.068 0.000 0.290 53 V C -0.014 176.143 176.094 0.104 0.000 1.030 53 V CA 0.539 62.925 62.300 0.143 0.000 0.881 53 V CB 1.801 33.700 31.823 0.127 0.000 0.983 53 V HN 1.048 nan 8.190 nan 0.000 0.445 54 S N 4.497 120.245 115.700 0.080 0.000 2.998 54 S HA 0.893 5.404 4.470 0.068 0.000 0.321 54 S C -0.541 174.053 174.600 -0.010 0.000 1.171 54 S CA -0.009 58.209 58.200 0.030 0.000 0.882 54 S CB 1.640 64.844 63.200 0.006 0.000 1.301 54 S HN 1.459 nan 8.310 nan 0.000 0.629 55 A N 0.510 123.284 122.820 -0.077 0.000 2.306 55 A HA 0.767 5.128 4.320 0.068 0.000 0.314 55 A C 1.076 178.547 177.584 -0.188 0.000 1.164 55 A CA 0.111 52.065 52.037 -0.138 0.000 0.822 55 A CB 0.617 19.484 19.000 -0.221 0.000 1.130 55 A HN 1.307 nan 8.150 nan 0.000 0.496 56 A N 1.050 123.706 122.820 -0.272 0.000 1.972 56 A HA -0.168 4.193 4.320 0.068 0.000 0.219 56 A C 1.730 179.078 177.584 -0.393 0.000 1.169 56 A CA 1.798 53.547 52.037 -0.479 0.000 0.635 56 A CB -0.993 17.352 19.000 -1.092 0.000 0.810 56 A HN 1.098 nan 8.150 nan 0.000 0.446 57 H N -2.306 116.606 119.070 -0.263 0.000 2.563 57 H HA 0.011 4.608 4.556 0.068 0.000 0.272 57 H C 1.151 176.531 175.328 0.087 0.000 1.005 57 H CA 1.148 57.201 56.048 0.010 0.000 1.171 57 H CB -0.449 29.395 29.762 0.137 0.000 1.351 57 H HN 0.402 nan 8.280 nan 0.000 0.602 58 c N 0.802 119.316 118.600 -0.143 0.000 2.791 58 c HA 0.081 4.692 4.570 0.068 0.000 0.270 58 c C 0.723 174.900 174.090 0.145 0.000 1.257 58 c CA -0.685 55.648 56.329 0.008 0.000 1.699 58 c CB -1.921 40.543 42.510 -0.076 0.000 1.904 58 c HN 0.577 nan 8.230 nan 0.000 0.603 59 Y N 3.384 123.688 120.300 0.006 0.000 2.810 59 Y HA 0.244 4.836 4.550 0.070 0.000 0.332 59 Y C 0.345 176.241 175.900 -0.006 0.000 1.243 59 Y CA 0.988 59.096 58.100 0.014 0.000 1.537 59 Y CB 0.015 38.469 38.460 -0.011 0.000 1.265 59 Y HN 0.306 nan 8.280 nan 0.000 0.572 60 K N 3.724 123.543 120.400 -0.968 0.000 2.587 60 K HA 0.431 4.792 4.320 0.068 0.000 0.276 60 K C -1.355 174.782 176.600 -0.773 0.000 0.956 60 K CA -0.560 55.234 56.287 -0.822 0.000 0.857 60 K CB 1.251 33.358 32.500 -0.654 0.000 1.431 60 K HN 0.683 nan 8.250 nan 0.000 0.420 61 S N 0.313 115.696 115.700 -0.529 0.000 2.632 61 S HA 0.595 5.106 4.470 0.068 0.000 0.271 61 S C 0.683 175.149 174.600 -0.222 0.000 1.260 61 S CA 0.145 58.168 58.200 -0.296 0.000 1.010 61 S CB 1.213 64.316 63.200 -0.161 0.000 0.965 61 S HN 1.213 nan 8.310 nan 0.000 0.534 62 G N 0.715 109.430 108.800 -0.142 0.000 2.289 62 G HA2 -0.200 3.801 3.960 0.068 0.000 0.280 62 G HA3 -0.200 3.801 3.960 0.068 0.000 0.280 62 G C -0.270 174.560 174.900 -0.116 0.000 1.089 62 G CA -0.137 44.893 45.100 -0.117 0.000 0.939 62 G HN 0.763 nan 8.290 nan 0.000 0.499 63 I N 0.159 120.678 120.570 -0.085 0.000 2.342 63 I HA 0.335 4.546 4.170 0.068 0.000 0.291 63 I C 0.566 176.649 176.117 -0.057 0.000 1.010 63 I CA -0.366 60.917 61.300 -0.028 0.000 1.308 63 I CB 1.638 39.649 38.000 0.019 0.000 1.400 63 I HN 0.331 nan 8.210 nan 0.000 0.488 64 Q N 5.872 125.620 119.800 -0.086 0.000 2.316 64 Q HA 0.484 4.865 4.340 0.068 0.000 0.264 64 Q C -1.596 174.308 176.000 -0.160 0.000 0.987 64 Q CA -0.693 55.034 55.803 -0.127 0.000 0.852 64 Q CB 2.193 30.819 28.738 -0.188 0.000 1.287 64 Q HN 0.481 nan 8.270 nan 0.000 0.448 65 V N 4.966 124.811 119.914 -0.115 0.000 2.407 65 V HA 0.428 4.589 4.120 0.068 0.000 0.278 65 V C -0.226 175.821 176.094 -0.079 0.000 1.037 65 V CA -0.452 61.787 62.300 -0.101 0.000 0.900 65 V CB 1.286 33.081 31.823 -0.047 0.000 0.983 65 V HN 0.736 nan 8.190 nan 0.000 0.459 66 R N 5.469 125.900 120.500 -0.114 0.000 2.288 66 R HA 0.556 4.937 4.340 0.068 0.000 0.326 66 R C -1.032 175.306 176.300 0.063 0.000 0.959 66 R CA -0.671 55.412 56.100 -0.029 0.000 0.834 66 R CB 1.188 31.336 30.300 -0.254 0.000 1.157 66 R HN 0.455 nan 8.270 nan 0.000 0.470 70 E N 0.266 120.565 120.200 0.166 0.000 2.277 70 E HA 0.476 4.867 4.350 0.068 0.000 0.274 70 E C -0.067 176.723 176.600 0.316 0.000 1.022 70 E CA -0.324 56.194 56.400 0.197 0.000 0.853 70 E CB 2.749 32.498 29.700 0.083 0.000 1.086 70 E HN 0.196 nan 8.360 nan 0.000 0.397 71 D N 0.454 121.009 120.400 0.259 0.000 3.000 71 D HA -0.053 4.628 4.640 0.068 0.000 0.190 71 D C -0.234 176.257 176.300 0.318 0.000 1.503 71 D CA -0.170 53.994 54.000 0.273 0.000 1.496 71 D CB 0.199 41.080 40.800 0.133 0.000 1.163 71 D HN 0.250 nan 8.370 nan 0.000 0.231 72 N N 1.294 120.093 118.700 0.165 0.000 2.401 72 N HA 0.076 4.857 4.740 0.068 0.000 0.255 72 N C 1.174 176.702 175.510 0.030 0.000 1.110 72 N CA -0.035 53.084 53.050 0.115 0.000 0.949 72 N CB 0.519 39.050 38.487 0.074 0.000 1.110 72 N HN 0.462 nan 8.380 nan 0.000 0.490 73 I N 0.462 120.982 120.570 -0.083 0.000 3.176 73 I HA 0.026 4.236 4.170 0.068 0.000 0.275 73 I C 0.629 176.670 176.117 -0.126 0.000 1.298 73 I CA 0.534 61.681 61.300 -0.254 0.000 1.445 73 I CB -0.074 37.549 38.000 -0.628 0.000 1.075 73 I HN 0.238 nan 8.210 nan 0.000 0.482 74 N N 0.874 119.545 118.700 -0.047 0.000 2.282 74 N HA 0.214 4.995 4.740 0.068 0.000 0.185 74 N C 0.075 175.593 175.510 0.013 0.000 1.099 74 N CA 0.351 53.392 53.050 -0.014 0.000 0.878 74 N CB 1.540 40.027 38.487 0.000 0.000 0.993 74 N HN 0.196 nan 8.380 nan 0.000 0.481 75 V N 1.366 121.294 119.914 0.023 0.000 2.680 75 V HA 0.322 4.483 4.120 0.068 0.000 0.309 75 V C 0.052 176.169 176.094 0.038 0.000 1.052 75 V CA -0.823 61.495 62.300 0.030 0.000 0.908 75 V CB 2.808 34.647 31.823 0.027 0.000 1.001 75 V HN -0.274 nan 8.190 nan 0.000 0.431 76 V N 4.339 124.272 119.914 0.031 0.000 2.372 76 V HA 0.226 4.387 4.120 0.068 0.000 0.261 76 V C 0.833 176.926 176.094 -0.002 0.000 1.055 76 V CA 0.133 62.439 62.300 0.011 0.000 0.930 76 V CB 0.542 32.357 31.823 -0.014 0.000 1.031 76 V HN 1.056 nan 8.190 nan 0.000 0.479 77 E N 3.546 123.747 120.200 0.001 0.000 2.473 77 E HA 0.461 4.852 4.350 0.068 0.000 0.204 77 E C 0.936 177.529 176.600 -0.010 0.000 0.994 77 E CA 0.421 56.822 56.400 0.002 0.000 0.945 77 E CB 0.884 30.595 29.700 0.018 0.000 0.990 77 E HN 0.876 nan 8.360 nan 0.000 0.493 78 G N 1.362 110.145 108.800 -0.028 0.000 2.587 78 G HA2 -0.153 3.848 3.960 0.068 0.000 0.686 78 G HA3 -0.153 3.848 3.960 0.068 0.000 0.686 78 G C -0.137 174.745 174.900 -0.030 0.000 1.236 78 G CA -0.441 44.635 45.100 -0.039 0.000 0.820 78 G HN 0.050 nan 8.290 nan 0.000 0.645 79 N N -1.608 117.069 118.700 -0.039 0.000 2.980 79 N HA -0.143 4.638 4.740 0.068 0.000 0.219 79 N C 0.484 175.978 175.510 -0.026 0.000 0.883 79 N CA 2.117 55.154 53.050 -0.022 0.000 1.018 79 N CB -0.889 37.599 38.487 0.002 0.000 1.041 79 N HN 0.925 nan 8.380 nan 0.000 0.592 80 E N 1.182 121.344 120.200 -0.063 0.000 2.374 80 E HA 0.424 4.815 4.350 0.068 0.000 0.260 80 E C 0.105 176.620 176.600 -0.142 0.000 1.101 80 E CA 0.310 56.669 56.400 -0.070 0.000 0.907 80 E CB 0.676 30.294 29.700 -0.137 0.000 1.014 80 E HN 0.119 nan 8.360 nan 0.000 0.427 81 Q N 1.282 121.061 119.800 -0.035 0.000 2.275 81 Q HA 0.324 4.705 4.340 0.068 0.000 0.258 81 Q C -1.438 174.702 176.000 0.233 0.000 0.960 81 Q CA -0.534 55.260 55.803 -0.015 0.000 0.801 81 Q CB 1.183 29.934 28.738 0.022 0.000 1.302 81 Q HN 0.355 nan 8.270 nan 0.000 0.433 82 F N 3.563 123.492 119.950 -0.034 0.000 2.388 82 F HA 0.552 5.111 4.527 0.054 0.000 0.358 82 F C 0.074 175.849 175.800 -0.041 0.000 1.122 82 F CA -1.143 56.831 58.000 -0.043 0.000 1.056 82 F CB 0.602 39.575 39.000 -0.046 0.000 1.155 82 F HN 0.335 nan 8.300 nan 0.000 0.461 83 I N 1.892 122.542 120.570 0.134 0.000 2.545 83 I HA 0.311 4.522 4.170 0.068 0.000 0.292 83 I C -0.016 176.100 176.117 -0.000 0.000 1.040 83 I CA -0.663 60.665 61.300 0.047 0.000 1.068 83 I CB 2.236 40.246 38.000 0.017 0.000 1.251 83 I HN 0.313 nan 8.210 nan 0.000 0.424 84 S N 3.355 119.047 115.700 -0.014 0.000 2.592 84 S HA 0.504 5.015 4.470 0.068 0.000 0.271 84 S C 0.211 174.778 174.600 -0.055 0.000 1.326 84 S CA -0.677 57.501 58.200 -0.037 0.000 1.024 84 S CB 1.357 64.538 63.200 -0.033 0.000 0.921 84 S HN 0.691 nan 8.310 nan 0.000 0.527 85 A N 1.766 124.551 122.820 -0.058 0.000 2.362 85 A HA 0.430 4.791 4.320 0.068 0.000 0.276 85 A C 1.229 178.771 177.584 -0.070 0.000 1.153 85 A CA -0.447 51.549 52.037 -0.070 0.000 0.813 85 A CB 0.120 19.093 19.000 -0.045 0.000 1.081 85 A HN 0.875 nan 8.150 nan 0.000 0.507 86 S N 1.773 117.411 115.700 -0.104 0.000 2.425 86 S HA 0.098 4.609 4.470 0.068 0.000 0.225 86 S C 0.568 175.132 174.600 -0.060 0.000 1.024 86 S CA 0.837 58.984 58.200 -0.088 0.000 0.951 86 S CB -0.307 62.821 63.200 -0.121 0.000 0.796 86 S HN 0.891 nan 8.310 nan 0.000 0.498 87 K N -0.016 120.343 120.400 -0.068 0.000 2.562 87 K HA 0.561 4.921 4.320 0.068 0.000 0.267 87 K C -1.867 174.763 176.600 0.050 0.000 0.938 87 K CA -0.658 55.631 56.287 0.003 0.000 0.840 87 K CB 1.556 34.061 32.500 0.008 0.000 1.390 87 K HN -0.060 nan 8.250 nan 0.000 0.428 88 S N 2.571 118.356 115.700 0.141 0.000 2.530 88 S HA 0.462 4.973 4.470 0.068 0.000 0.322 88 S C -0.317 174.400 174.600 0.194 0.000 1.085 88 S CA -0.784 57.543 58.200 0.211 0.000 1.096 88 S CB 0.377 63.781 63.200 0.340 0.000 0.988 88 S HN 0.484 nan 8.310 nan 0.000 0.466 89 I N 3.432 124.127 120.570 0.209 0.000 2.347 89 I HA 0.262 4.473 4.170 0.068 0.000 0.283 89 I C -0.340 175.911 176.117 0.224 0.000 1.058 89 I CA -0.660 60.756 61.300 0.193 0.000 1.202 89 I CB 0.876 39.005 38.000 0.214 0.000 1.386 89 I HN 0.251 nan 8.210 nan 0.000 0.475 90 V N 5.532 125.501 119.914 0.092 0.000 2.614 90 V HA 0.016 4.177 4.120 0.068 0.000 0.291 90 V C 0.803 176.981 176.094 0.140 0.000 1.049 90 V CA -0.385 61.941 62.300 0.043 0.000 1.038 90 V CB 0.827 32.566 31.823 -0.139 0.000 0.980 90 V HN 0.592 nan 8.190 nan 0.000 0.481 91 H N 7.158 126.222 119.070 -0.010 0.000 3.070 91 H HA 0.018 4.615 4.556 0.068 0.000 0.313 91 H C -1.687 173.626 175.328 -0.025 0.000 0.997 91 H CA -1.020 54.919 56.048 -0.181 0.000 1.438 91 H CB 1.447 30.891 29.762 -0.529 0.000 1.455 91 H HN 0.420 nan 8.280 nan 0.000 0.575 92 P HA -0.123 nan 4.420 nan 0.000 0.217 92 P C 0.664 177.984 177.300 0.034 0.000 1.148 92 P CA 1.438 64.488 63.100 -0.084 0.000 0.834 92 P CB 0.336 31.963 31.700 -0.122 0.000 0.783 93 S N -2.708 113.092 115.700 0.166 0.000 2.583 93 S HA 0.091 4.602 4.470 0.068 0.000 0.239 93 S C 0.135 174.857 174.600 0.202 0.000 0.966 93 S CA -0.539 57.780 58.200 0.199 0.000 0.973 93 S CB -0.883 62.438 63.200 0.203 0.000 0.794 93 S HN 0.140 nan 8.310 nan 0.000 0.463 94 Y N 3.614 123.978 120.300 0.106 0.000 2.526 94 Y HA 0.270 4.861 4.550 0.069 0.000 0.330 94 Y C 0.065 175.964 175.900 -0.001 0.000 1.156 94 Y CA -0.491 57.624 58.100 0.026 0.000 1.419 94 Y CB 0.238 38.712 38.460 0.023 0.000 1.250 94 Y HN 0.050 nan 8.280 nan 0.000 0.540 95 N N 3.623 121.949 118.700 -0.624 0.000 2.479 95 N HA 0.080 4.861 4.740 0.068 0.000 0.261 95 N C 0.235 175.193 175.510 -0.921 0.000 0.979 95 N CA 0.240 52.926 53.050 -0.605 0.000 0.930 95 N CB 1.438 39.747 38.487 -0.298 0.000 1.172 95 N HN 0.809 nan 8.380 nan 0.000 0.499 96 S N 2.804 117.983 115.700 -0.869 0.000 2.474 96 S HA -0.080 4.431 4.470 0.068 0.000 0.235 96 S C 1.109 175.520 174.600 -0.314 0.000 0.997 96 S CA 0.826 58.695 58.200 -0.552 0.000 0.949 96 S CB -0.129 62.936 63.200 -0.225 0.000 0.766 96 S HN 0.640 nan 8.310 nan 0.000 0.517 97 N N 1.345 119.866 118.700 -0.299 0.000 2.278 97 N HA -0.012 4.769 4.740 0.068 0.000 0.181 97 N C 1.879 177.208 175.510 -0.302 0.000 1.023 97 N CA 1.423 54.326 53.050 -0.245 0.000 0.862 97 N CB -0.216 38.159 38.487 -0.187 0.000 1.003 97 N HN 0.664 nan 8.380 nan 0.000 0.431 98 T N -1.246 113.128 114.554 -0.300 0.000 3.067 98 T HA 0.204 4.595 4.350 0.068 0.000 0.257 98 T C 0.925 175.402 174.700 -0.370 0.000 1.105 98 T CA 0.036 61.946 62.100 -0.315 0.000 1.104 98 T CB -0.110 68.637 68.868 -0.202 0.000 0.925 98 T HN 0.177 nan 8.240 nan 0.000 0.498 99 L N 0.002 121.039 121.223 -0.311 0.000 4.291 99 L HA -0.166 4.215 4.340 0.068 0.000 0.413 99 L C 0.128 177.007 176.870 0.014 0.000 1.162 99 L CA 0.117 54.873 54.840 -0.141 0.000 0.961 99 L CB -2.472 39.417 42.059 -0.284 0.000 2.095 99 L HN 0.396 nan 8.230 nan 0.000 0.838 100 N N 1.515 120.187 118.700 -0.046 0.000 2.518 100 N HA 0.205 4.986 4.740 0.068 0.000 0.266 100 N C 0.622 176.177 175.510 0.074 0.000 1.196 100 N CA 0.913 53.977 53.050 0.024 0.000 0.947 100 N CB 0.312 38.787 38.487 -0.019 0.000 1.098 100 N HN 0.268 nan 8.380 nan 0.000 0.450 101 N N 0.350 119.088 118.700 0.065 0.000 2.758 101 N HA -0.215 4.566 4.740 0.068 0.000 0.248 101 N C -1.529 173.961 175.510 -0.033 0.000 1.076 101 N CA 0.407 53.408 53.050 -0.082 0.000 0.696 101 N CB -0.879 37.481 38.487 -0.212 0.000 0.979 101 N HN 0.578 nan 8.380 nan 0.000 0.550 102 D N 1.355 121.780 120.400 0.041 0.000 2.551 102 D HA 0.328 5.009 4.640 0.068 0.000 0.223 102 D C -0.455 175.754 176.300 -0.151 0.000 1.144 102 D CA 0.242 54.270 54.000 0.046 0.000 1.025 102 D CB -0.005 40.915 40.800 0.200 0.000 1.085 102 D HN 0.451 nan 8.370 nan 0.000 0.506 103 I N 2.048 122.460 120.570 -0.264 0.000 2.656 103 I HA 0.409 4.620 4.170 0.068 0.000 0.292 103 I C -1.734 174.336 176.117 -0.078 0.000 1.144 103 I CA -0.901 60.259 61.300 -0.234 0.000 1.038 103 I CB 1.780 39.482 38.000 -0.497 0.000 1.244 103 I HN 0.111 nan 8.210 nan 0.000 0.420 104 M N 7.331 126.954 119.600 0.039 0.000 2.433 104 M HA 0.526 5.047 4.480 0.068 0.000 0.290 104 M C -2.317 174.112 176.300 0.216 0.000 1.173 104 M CA -0.685 54.703 55.300 0.146 0.000 0.905 104 M CB 2.056 34.699 32.600 0.072 0.000 1.692 104 M HN 0.494 nan 8.290 nan 0.000 0.462 105 L N 4.925 126.319 121.223 0.286 0.000 2.329 105 L HA 0.650 5.031 4.340 0.068 0.000 0.279 105 L C -0.957 176.120 176.870 0.345 0.000 1.014 105 L CA -0.253 54.775 54.840 0.314 0.000 0.814 105 L CB 1.881 44.089 42.059 0.249 0.000 1.257 105 L HN 0.654 nan 8.230 nan 0.000 0.424 106 I N 3.235 123.996 120.570 0.318 0.000 2.436 106 I HA 0.367 4.578 4.170 0.068 0.000 0.289 106 I C -0.161 175.909 176.117 -0.079 0.000 1.010 106 I CA -0.796 60.584 61.300 0.134 0.000 1.098 106 I CB 1.752 39.794 38.000 0.070 0.000 1.266 106 I HN 0.475 nan 8.210 nan 0.000 0.434 107 K N 7.029 127.181 120.400 -0.412 0.000 2.211 107 K HA 0.537 4.898 4.320 0.068 0.000 0.275 107 K C -0.839 175.476 176.600 -0.474 0.000 1.024 107 K CA -0.581 55.139 56.287 -0.945 0.000 0.887 107 K CB 1.056 32.843 32.500 -1.188 0.000 1.084 107 K HN 0.558 nan 8.250 nan 0.000 0.463 108 L N 4.420 125.390 121.223 -0.421 0.000 2.417 108 L HA 0.134 4.515 4.340 0.068 0.000 0.268 108 L C 1.621 178.369 176.870 -0.203 0.000 1.158 108 L CA -0.068 54.637 54.840 -0.226 0.000 0.819 108 L CB 0.902 42.869 42.059 -0.153 0.000 1.112 108 L HN 0.779 nan 8.230 nan 0.000 0.458 109 K N 0.855 121.179 120.400 -0.128 0.000 2.097 109 K HA -0.057 4.304 4.320 0.068 0.000 0.206 109 K C 0.174 176.724 176.600 -0.084 0.000 1.049 109 K CA 0.904 57.132 56.287 -0.098 0.000 0.933 109 K CB 0.285 32.747 32.500 -0.063 0.000 0.717 109 K HN 0.669 nan 8.250 nan 0.000 0.442 110 S N -0.812 114.845 115.700 -0.071 0.000 2.599 110 S HA 0.584 5.095 4.470 0.068 0.000 0.287 110 S C -1.181 173.387 174.600 -0.052 0.000 1.105 110 S CA -0.968 57.201 58.200 -0.052 0.000 0.899 110 S CB 1.931 65.113 63.200 -0.030 0.000 1.100 110 S HN 0.305 nan 8.310 nan 0.000 0.482 111 A N 1.142 123.940 122.820 -0.036 0.000 2.425 111 A HA 0.681 5.042 4.320 0.068 0.000 0.249 111 A C 0.498 178.078 177.584 -0.007 0.000 1.084 111 A CA -0.270 51.754 52.037 -0.022 0.000 0.781 111 A CB -0.248 18.749 19.000 -0.005 0.000 1.019 111 A HN 1.102 nan 8.150 nan 0.000 0.490 112 A N 1.756 124.579 122.820 0.005 0.000 2.351 112 A HA 0.502 4.863 4.320 0.068 0.000 0.257 112 A C 0.764 178.360 177.584 0.020 0.000 1.087 112 A CA 0.220 52.267 52.037 0.017 0.000 0.798 112 A CB 0.170 19.190 19.000 0.033 0.000 1.033 112 A HN 1.282 nan 8.150 nan 0.000 0.488 113 S N 2.072 117.782 115.700 0.017 0.000 2.485 113 S HA 0.390 4.901 4.470 0.068 0.000 0.312 113 S C -0.078 174.536 174.600 0.023 0.000 1.102 113 S CA -0.502 57.707 58.200 0.015 0.000 1.066 113 S CB -1.105 62.098 63.200 0.005 0.000 1.102 113 S HN 0.479 nan 8.310 nan 0.000 0.519 114 L N 5.539 126.779 121.223 0.029 0.000 2.416 114 L HA 0.340 4.721 4.340 0.068 0.000 0.272 114 L C 0.566 177.454 176.870 0.030 0.000 1.161 114 L CA -0.326 54.536 54.840 0.037 0.000 0.845 114 L CB 0.152 42.237 42.059 0.043 0.000 1.119 114 L HN 0.795 nan 8.230 nan 0.000 0.464 115 N N -0.410 118.310 118.700 0.033 0.000 3.635 115 N HA 0.071 4.852 4.740 0.068 0.000 0.347 115 N C 0.179 175.708 175.510 0.032 0.000 1.596 115 N CA -0.249 52.817 53.050 0.027 0.000 0.778 115 N CB 0.504 39.002 38.487 0.019 0.000 2.436 115 N HN 0.175 nan 8.380 nan 0.000 0.569 116 S N -1.130 114.586 115.700 0.026 0.000 2.383 116 S HA 0.061 4.572 4.470 0.068 0.000 0.227 116 S C 1.182 175.801 174.600 0.031 0.000 1.026 116 S CA 1.115 59.332 58.200 0.028 0.000 0.981 116 S CB -0.302 62.911 63.200 0.021 0.000 0.818 116 S HN 0.482 nan 8.310 nan 0.000 0.472 117 R N -0.264 120.252 120.500 0.027 0.000 2.312 117 R HA 0.272 4.653 4.340 0.068 0.000 0.205 117 R C -0.663 175.657 176.300 0.033 0.000 0.904 117 R CA 0.105 56.220 56.100 0.026 0.000 1.052 117 R CB 0.793 31.106 30.300 0.022 0.000 1.014 117 R HN 0.175 nan 8.270 nan 0.000 0.503 118 V N 1.030 120.970 119.914 0.042 0.000 2.445 118 V HA 0.622 4.783 4.120 0.068 0.000 0.283 118 V C -0.729 175.407 176.094 0.070 0.000 1.014 118 V CA -0.794 61.539 62.300 0.056 0.000 0.852 118 V CB 1.333 33.186 31.823 0.050 0.000 1.021 118 V HN 0.189 nan 8.190 nan 0.000 0.435 119 A N 3.400 126.279 122.820 0.099 0.000 2.515 119 A HA 0.969 5.330 4.320 0.068 0.000 0.296 119 A C -0.071 177.610 177.584 0.161 0.000 1.094 119 A CA -0.409 51.696 52.037 0.114 0.000 0.718 119 A CB 2.058 21.125 19.000 0.112 0.000 1.307 119 A HN 0.914 nan 8.150 nan 0.000 0.408 120 S N 0.081 115.857 115.700 0.127 0.000 2.646 120 S HA 0.701 5.212 4.470 0.068 0.000 0.276 120 S C -0.231 174.414 174.600 0.074 0.000 1.222 120 S CA -0.371 57.902 58.200 0.122 0.000 1.014 120 S CB 1.030 64.283 63.200 0.088 0.000 0.991 120 S HN 1.083 nan 8.310 nan 0.000 0.533 121 I N 1.017 121.586 120.570 -0.003 0.000 2.525 121 I HA 0.478 4.689 4.170 0.068 0.000 0.301 121 I C -0.113 175.942 176.117 -0.103 0.000 0.992 121 I CA -0.241 60.947 61.300 -0.186 0.000 1.162 121 I CB 1.928 39.592 38.000 -0.559 0.000 1.332 121 I HN 0.780 nan 8.210 nan 0.000 0.458 122 S N 6.275 121.910 115.700 -0.108 0.000 2.565 122 S HA 0.511 5.022 4.470 0.068 0.000 0.274 122 S C -0.191 174.377 174.600 -0.054 0.000 1.309 122 S CA -0.562 57.602 58.200 -0.060 0.000 1.043 122 S CB 0.487 63.658 63.200 -0.048 0.000 0.939 122 S HN 0.450 nan 8.310 nan 0.000 0.504 123 L N 4.604 125.812 121.223 -0.025 0.000 2.395 123 L HA 0.364 4.745 4.340 0.068 0.000 0.269 123 L C -1.738 175.127 176.870 -0.009 0.000 1.133 123 L CA -1.881 52.956 54.840 -0.006 0.000 0.812 123 L CB 0.336 42.401 42.059 0.010 0.000 1.125 123 L HN 0.394 nan 8.230 nan 0.000 0.452 124 P HA 0.137 nan 4.420 nan 0.000 0.274 124 P C -0.718 176.580 177.300 -0.004 0.000 1.231 124 P CA -0.332 62.763 63.100 -0.009 0.000 0.790 124 P CB 1.056 32.751 31.700 -0.008 0.000 0.951 128 c N 1.962 120.534 118.600 -0.047 0.000 2.604 128 c HA 0.818 5.429 4.570 0.068 0.000 0.396 128 c C 1.416 175.444 174.090 -0.104 0.000 1.282 128 c CA 0.138 56.422 56.329 -0.076 0.000 2.292 128 c CB -0.122 42.346 42.510 -0.070 0.000 2.633 128 c HN 1.107 nan 8.230 nan 0.000 0.620 129 A N 2.580 125.301 122.820 -0.165 0.000 2.316 129 A HA 0.646 5.007 4.320 0.068 0.000 0.284 129 A C 0.415 177.893 177.584 -0.177 0.000 1.115 129 A CA -0.228 51.705 52.037 -0.174 0.000 0.812 129 A CB 0.343 19.206 19.000 -0.228 0.000 1.064 129 A HN 1.045 nan 8.150 nan 0.000 0.489 133 G N 0.380 109.148 108.800 -0.054 0.000 2.284 133 G HA2 -0.101 3.900 3.960 0.068 0.000 0.230 133 G HA3 -0.101 3.900 3.960 0.068 0.000 0.230 133 G C 0.601 175.468 174.900 -0.055 0.000 1.021 133 G CA 0.607 45.677 45.100 -0.049 0.000 0.619 133 G HN 1.840 nan 8.290 nan 0.000 0.510 134 T N 1.954 116.467 114.554 -0.069 0.000 2.871 134 T HA 0.389 4.780 4.350 0.068 0.000 0.296 134 T C 0.348 175.010 174.700 -0.063 0.000 0.998 134 T CA 0.743 62.802 62.100 -0.069 0.000 1.162 134 T CB 1.361 70.172 68.868 -0.094 0.000 0.947 134 T HN 0.496 nan 8.240 nan 0.000 0.536 135 Q N 1.895 121.670 119.800 -0.041 0.000 2.286 135 Q HA 0.408 4.789 4.340 0.068 0.000 0.257 135 Q C -0.942 175.045 176.000 -0.022 0.000 0.941 135 Q CA -0.125 55.664 55.803 -0.024 0.000 0.912 135 Q CB 0.379 29.117 28.738 0.001 0.000 1.192 135 Q HN 0.822 nan 8.270 nan 0.000 0.410 136 c N 2.707 121.296 118.600 -0.019 0.000 2.848 136 c HA 0.682 5.293 4.570 0.068 0.000 0.317 136 c C -1.109 172.989 174.090 0.012 0.000 1.260 136 c CA -1.068 55.252 56.329 -0.016 0.000 1.656 136 c CB 1.184 43.667 42.510 -0.045 0.000 2.174 136 c HN 0.838 nan 8.230 nan 0.000 0.479 137 L N 2.220 123.459 121.223 0.026 0.000 2.296 137 L HA 0.741 5.122 4.340 0.068 0.000 0.286 137 L C -0.835 176.046 176.870 0.018 0.000 1.023 137 L CA -0.005 54.861 54.840 0.044 0.000 0.812 137 L CB 0.419 42.525 42.059 0.078 0.000 1.223 137 L HN 0.589 nan 8.230 nan 0.000 0.421 138 I N 4.183 124.747 120.570 -0.010 0.000 2.474 138 I HA 0.663 4.874 4.170 0.068 0.000 0.294 138 I C -0.297 175.782 176.117 -0.063 0.000 1.005 138 I CA -0.327 60.959 61.300 -0.024 0.000 1.113 138 I CB 2.017 40.001 38.000 -0.026 0.000 1.289 138 I HN 0.747 nan 8.210 nan 0.000 0.436 139 S N 3.030 118.684 115.700 -0.077 0.000 2.618 139 S HA 1.013 5.524 4.470 0.068 0.000 0.277 139 S C -0.521 173.955 174.600 -0.208 0.000 1.138 139 S CA -0.717 57.365 58.200 -0.198 0.000 0.844 139 S CB 2.437 65.471 63.200 -0.278 0.000 1.127 139 S HN 1.151 nan 8.310 nan 0.000 0.474 140 G N -0.453 108.125 108.800 -0.370 0.000 2.313 140 G HA2 0.384 4.385 3.960 0.068 0.000 0.296 140 G HA3 0.384 4.385 3.960 0.068 0.000 0.296 140 G C -1.524 173.131 174.900 -0.409 0.000 1.356 140 G CA -0.794 44.109 45.100 -0.327 0.000 0.833 140 G HN 0.651 nan 8.290 nan 0.000 0.552 141 W N 1.171 122.424 121.300 -0.080 0.000 2.926 141 W HA 0.409 5.075 4.660 0.010 0.000 0.419 141 W C 1.027 177.603 176.519 0.096 0.000 0.993 141 W CA -0.162 57.098 57.345 -0.142 0.000 2.025 141 W CB 0.925 30.055 29.460 -0.549 0.000 1.152 141 W HN 0.814 nan 8.180 nan 0.000 0.659 142 G N 1.188 110.193 108.800 0.341 0.000 2.621 142 G HA2 -0.061 3.940 3.960 0.068 0.000 0.271 142 G HA3 -0.061 3.940 3.960 0.068 0.000 0.271 142 G C 0.094 175.101 174.900 0.177 0.000 1.236 142 G CA -0.396 44.948 45.100 0.406 0.000 0.958 142 G HN -0.050 nan 8.290 nan 0.000 0.512 143 N N -0.817 117.843 118.700 -0.066 0.000 2.294 143 N HA -0.032 4.749 4.740 0.068 0.000 0.248 143 N C 1.509 176.916 175.510 -0.172 0.000 1.242 143 N CA 0.886 53.671 53.050 -0.441 0.000 0.848 143 N CB 0.886 39.154 38.487 -0.365 0.000 1.084 143 N HN 0.483 nan 8.380 nan 0.000 0.457 144 T N -0.686 113.763 114.554 -0.176 0.000 3.023 144 T HA 0.240 4.631 4.350 0.068 0.000 0.253 144 T C 0.340 175.001 174.700 -0.065 0.000 1.038 144 T CA 0.124 62.175 62.100 -0.082 0.000 0.962 144 T CB 0.227 69.062 68.868 -0.055 0.000 1.018 144 T HN 0.336 nan 8.240 nan 0.000 0.521 145 K N 1.177 121.525 120.400 -0.086 0.000 2.164 145 K HA 0.561 4.922 4.320 0.068 0.000 0.258 145 K C 0.407 176.985 176.600 -0.037 0.000 0.951 145 K CA -0.520 55.735 56.287 -0.053 0.000 0.844 145 K CB 1.876 34.343 32.500 -0.054 0.000 1.099 145 K HN -0.052 nan 8.250 nan 0.000 0.435 146 S N 0.381 116.071 115.700 -0.017 0.000 2.395 146 S HA -0.048 4.463 4.470 0.068 0.000 0.225 146 S C 0.436 175.036 174.600 -0.000 0.000 1.027 146 S CA 0.518 58.717 58.200 -0.002 0.000 0.965 146 S CB 0.217 63.420 63.200 0.004 0.000 0.812 146 S HN 0.498 nan 8.310 nan 0.000 0.482 147 S N 1.356 117.053 115.700 -0.005 0.000 2.406 147 S HA 0.706 5.217 4.470 0.068 0.000 0.224 147 S C 0.280 174.876 174.600 -0.006 0.000 1.426 147 S CA -0.308 57.892 58.200 -0.001 0.000 1.179 147 S CB 0.885 64.086 63.200 0.002 0.000 1.042 147 S HN 0.714 nan 8.310 nan 0.000 0.479 148 G N 1.313 110.107 108.800 -0.009 0.000 2.315 148 G HA2 0.218 4.219 3.960 0.068 0.000 0.296 148 G HA3 0.218 4.219 3.960 0.068 0.000 0.296 148 G C -1.255 173.624 174.900 -0.035 0.000 1.289 148 G CA -0.826 44.267 45.100 -0.013 0.000 0.996 148 G HN 0.421 nan 8.290 nan 0.000 0.487 149 T N 0.278 114.807 114.554 -0.041 0.000 2.937 149 T HA 0.705 5.096 4.350 0.068 0.000 0.297 149 T C -0.759 173.878 174.700 -0.105 0.000 0.991 149 T CA 0.137 62.179 62.100 -0.096 0.000 0.990 149 T CB 1.493 70.360 68.868 -0.002 0.000 0.991 149 T HN 1.288 nan 8.240 nan 0.000 0.440 150 S N 2.675 118.235 115.700 -0.234 0.000 2.720 150 S HA 0.598 5.109 4.470 0.068 0.000 0.278 150 S C -1.797 172.660 174.600 -0.238 0.000 1.172 150 S CA -0.583 57.540 58.200 -0.129 0.000 1.019 150 S CB 0.465 63.627 63.200 -0.065 0.000 1.049 150 S HN 0.546 nan 8.310 nan 0.000 0.483 151 Y N 4.718 125.056 120.300 0.062 0.000 2.341 151 Y HA 0.532 5.114 4.550 0.052 0.000 0.337 151 Y C -1.585 174.360 175.900 0.075 0.000 1.014 151 Y CA -1.560 56.589 58.100 0.082 0.000 1.111 151 Y CB 1.186 39.705 38.460 0.098 0.000 1.194 151 Y HN 0.507 nan 8.280 nan 0.000 0.462 152 P HA 0.188 nan 4.420 nan 0.000 0.278 152 P C -0.485 176.938 177.300 0.205 0.000 1.258 152 P CA -0.272 62.929 63.100 0.169 0.000 0.811 152 P CB 1.858 33.631 31.700 0.121 0.000 1.063 153 D N -0.647 119.848 120.400 0.158 0.000 2.262 153 D HA 0.017 4.698 4.640 0.068 0.000 0.212 153 D C 0.831 177.267 176.300 0.227 0.000 0.964 153 D CA 0.928 55.013 54.000 0.142 0.000 0.875 153 D CB 0.170 41.025 40.800 0.092 0.000 0.996 153 D HN 0.277 nan 8.370 nan 0.000 0.497 154 V N -0.366 119.671 119.914 0.205 0.000 2.966 154 V HA 0.425 4.586 4.120 0.068 0.000 0.317 154 V C 0.086 176.228 176.094 0.080 0.000 1.070 154 V CA -1.244 61.181 62.300 0.209 0.000 1.008 154 V CB 1.718 33.597 31.823 0.094 0.000 1.070 154 V HN -0.111 nan 8.190 nan 0.000 0.457 155 L N 3.097 124.249 121.223 -0.118 0.000 2.455 155 L HA 0.374 4.755 4.340 0.068 0.000 0.272 155 L C 0.227 176.844 176.870 -0.422 0.000 1.174 155 L CA 0.680 55.128 54.840 -0.652 0.000 0.869 155 L CB -0.131 41.501 42.059 -0.712 0.000 1.130 155 L HN 0.728 nan 8.230 nan 0.000 0.474 156 K N 4.130 124.257 120.400 -0.455 0.000 2.156 156 K HA 0.500 4.861 4.320 0.068 0.000 0.254 156 K C -0.954 175.382 176.600 -0.440 0.000 0.950 156 K CA -0.410 55.662 56.287 -0.358 0.000 0.849 156 K CB 1.630 33.991 32.500 -0.233 0.000 1.100 156 K HN 0.610 nan 8.250 nan 0.000 0.434 157 c N 1.774 120.004 118.600 -0.617 0.000 2.667 157 c HA 0.716 5.327 4.570 0.068 0.000 0.323 157 c C -0.915 172.817 174.090 -0.596 0.000 1.214 157 c CA -0.797 55.129 56.329 -0.672 0.000 1.721 157 c CB 1.331 43.280 42.510 -0.934 0.000 2.275 157 c HN 0.763 nan 8.230 nan 0.000 0.491 158 L N 2.304 123.387 121.223 -0.233 0.000 2.526 158 L HA 0.515 4.896 4.340 0.068 0.000 0.263 158 L C -1.180 175.760 176.870 0.117 0.000 0.943 158 L CA -0.192 54.658 54.840 0.016 0.000 0.859 158 L CB 1.213 43.296 42.059 0.040 0.000 1.313 158 L HN 0.651 nan 8.230 nan 0.000 0.406 159 K N 4.064 124.601 120.400 0.227 0.000 2.213 159 K HA 0.901 5.262 4.320 0.068 0.000 0.270 159 K C -0.955 175.781 176.600 0.226 0.000 1.002 159 K CA -0.366 56.034 56.287 0.189 0.000 0.868 159 K CB 1.762 34.377 32.500 0.192 0.000 1.093 159 K HN 0.724 nan 8.250 nan 0.000 0.454 160 A N 4.127 127.011 122.820 0.106 0.000 2.549 160 A HA 0.626 4.987 4.320 0.068 0.000 0.297 160 A C -2.816 174.706 177.584 -0.104 0.000 1.061 160 A CA -1.550 50.478 52.037 -0.015 0.000 0.690 160 A CB 1.492 20.491 19.000 -0.002 0.000 1.287 160 A HN 0.452 nan 8.150 nan 0.000 0.402 161 P HA 0.517 nan 4.420 nan 0.000 0.282 161 P C -0.660 176.580 177.300 -0.100 0.000 1.259 161 P CA -0.376 62.643 63.100 -0.134 0.000 0.826 161 P CB 1.019 32.632 31.700 -0.145 0.000 1.064 162 I N 1.988 122.522 120.570 -0.060 0.000 2.496 162 I HA 0.125 4.336 4.170 0.068 0.000 0.285 162 I C 1.004 177.118 176.117 -0.005 0.000 1.080 162 I CA -0.398 60.902 61.300 -0.001 0.000 1.404 162 I CB 0.175 38.105 38.000 -0.118 0.000 1.403 162 I HN 0.113 nan 8.210 nan 0.000 0.539 163 L N 4.864 126.117 121.223 0.049 0.000 2.469 163 L HA 0.331 4.712 4.340 0.068 0.000 0.253 163 L C 0.736 177.627 176.870 0.035 0.000 1.143 163 L CA -0.643 54.212 54.840 0.025 0.000 0.804 163 L CB 0.839 42.919 42.059 0.035 0.000 1.214 163 L HN 0.650 nan 8.230 nan 0.000 0.476 164 S N -1.495 114.218 115.700 0.021 0.000 2.592 164 S HA 0.067 4.578 4.470 0.068 0.000 0.271 164 S C 0.471 175.097 174.600 0.043 0.000 1.326 164 S CA -0.783 57.430 58.200 0.022 0.000 1.024 164 S CB 1.214 64.420 63.200 0.011 0.000 0.921 164 S HN 0.540 nan 8.310 nan 0.000 0.527 165 D N 1.649 122.075 120.400 0.044 0.000 2.178 165 D HA -0.113 4.568 4.640 0.068 0.000 0.201 165 D C 2.241 178.572 176.300 0.052 0.000 0.980 165 D CA 1.745 55.781 54.000 0.059 0.000 0.842 165 D CB -0.392 40.440 40.800 0.053 0.000 0.948 165 D HN 0.747 nan 8.370 nan 0.000 0.472 166 S N 0.079 115.801 115.700 0.036 0.000 2.348 166 S HA -0.116 4.395 4.470 0.068 0.000 0.221 166 S C 2.238 176.856 174.600 0.030 0.000 1.033 166 S CA 1.204 59.422 58.200 0.030 0.000 1.010 166 S CB -0.411 62.800 63.200 0.019 0.000 0.891 166 S HN 0.030 nan 8.310 nan 0.000 0.442 167 S N 0.907 116.622 115.700 0.025 0.000 2.359 167 S HA -0.152 4.359 4.470 0.068 0.000 0.224 167 S C 2.211 176.828 174.600 0.028 0.000 1.035 167 S CA 1.093 59.304 58.200 0.017 0.000 1.018 167 S CB -1.103 62.105 63.200 0.012 0.000 0.876 167 S HN 0.738 nan 8.310 nan 0.000 0.448 168 c N 2.191 120.826 118.600 0.058 0.000 2.393 168 c HA -0.130 4.481 4.570 0.068 0.000 0.276 168 c C 2.476 176.639 174.090 0.122 0.000 1.215 168 c CA 1.212 57.601 56.329 0.100 0.000 1.743 168 c CB -1.150 41.431 42.510 0.118 0.000 2.044 168 c HN 0.551 nan 8.230 nan 0.000 0.464 169 K N 0.218 120.677 120.400 0.098 0.000 2.288 169 K HA -0.050 4.311 4.320 0.068 0.000 0.201 169 K C 2.172 178.813 176.600 0.070 0.000 1.048 169 K CA 1.420 57.769 56.287 0.103 0.000 0.956 169 K CB -0.133 32.417 32.500 0.083 0.000 0.746 169 K HN 0.454 nan 8.250 nan 0.000 0.461 170 S N 0.801 116.520 115.700 0.033 0.000 2.406 170 S HA -0.052 4.459 4.470 0.068 0.000 0.228 170 S C 2.040 176.616 174.600 -0.040 0.000 1.020 170 S CA 0.966 59.168 58.200 0.003 0.000 0.965 170 S CB 0.021 63.218 63.200 -0.006 0.000 0.798 170 S HN 0.409 nan 8.310 nan 0.000 0.488 171 A N 0.188 122.957 122.820 -0.085 0.000 1.897 171 A HA 0.086 4.447 4.320 0.068 0.000 0.215 171 A C 0.341 177.672 177.584 -0.422 0.000 1.181 171 A CA 0.916 52.781 52.037 -0.287 0.000 0.620 171 A CB -0.280 18.496 19.000 -0.374 0.000 0.821 171 A HN 0.514 nan 8.150 nan 0.000 0.443 172 Y N -0.450 119.878 120.300 0.046 0.000 2.658 172 Y HA 0.357 4.947 4.550 0.068 0.000 0.362 172 Y C -2.759 173.199 175.900 0.097 0.000 1.017 172 Y CA -3.268 54.891 58.100 0.100 0.000 1.134 172 Y CB 0.310 38.864 38.460 0.156 0.000 1.144 172 Y HN 0.108 nan 8.280 nan 0.000 0.655 173 P HA 0.087 nan 4.420 nan 0.000 0.263 173 P C 1.004 178.377 177.300 0.123 0.000 1.195 173 P CA 1.373 64.544 63.100 0.118 0.000 0.762 173 P CB 0.717 32.459 31.700 0.070 0.000 0.799 174 G N 3.275 112.137 108.800 0.103 0.000 2.168 174 G HA2 -0.328 3.673 3.960 0.068 0.000 0.263 174 G HA3 -0.328 3.673 3.960 0.068 0.000 0.263 174 G C 0.678 175.629 174.900 0.084 0.000 0.977 174 G CA 0.301 45.447 45.100 0.078 0.000 0.659 174 G HN 0.587 nan 8.290 nan 0.000 0.533 175 Q N -0.892 118.997 119.800 0.148 0.000 2.214 175 Q HA 0.366 4.747 4.340 0.068 0.000 0.229 175 Q C 0.571 176.700 176.000 0.216 0.000 0.835 175 Q CA -0.156 55.736 55.803 0.149 0.000 0.953 175 Q CB 1.091 29.962 28.738 0.222 0.000 1.131 175 Q HN 0.495 nan 8.270 nan 0.000 0.501 176 I N 2.674 123.365 120.570 0.202 0.000 2.304 176 I HA 0.163 4.374 4.170 0.068 0.000 0.291 176 I C 0.783 176.975 176.117 0.125 0.000 1.018 176 I CA 0.019 61.429 61.300 0.183 0.000 1.260 176 I CB 0.604 38.703 38.000 0.164 0.000 1.390 176 I HN 0.062 nan 8.210 nan 0.000 0.475 177 T N 1.552 116.178 114.554 0.119 0.000 2.884 177 T HA 0.246 4.637 4.350 0.068 0.000 0.277 177 T C 1.224 175.977 174.700 0.087 0.000 0.976 177 T CA -0.303 61.847 62.100 0.082 0.000 0.956 177 T CB 1.198 70.104 68.868 0.064 0.000 1.113 177 T HN 0.559 nan 8.240 nan 0.000 0.554 178 S N 0.050 115.787 115.700 0.061 0.000 2.595 178 S HA -0.030 4.481 4.470 0.068 0.000 0.235 178 S C 0.900 175.544 174.600 0.072 0.000 0.974 178 S CA 0.023 58.257 58.200 0.056 0.000 0.942 178 S CB -0.615 62.598 63.200 0.021 0.000 0.766 178 S HN 0.702 nan 8.310 nan 0.000 0.536 179 N N 0.954 119.712 118.700 0.097 0.000 2.279 179 N HA 0.388 5.169 4.740 0.068 0.000 0.226 179 N C -0.469 175.171 175.510 0.217 0.000 1.126 179 N CA 0.215 53.358 53.050 0.155 0.000 0.846 179 N CB 0.325 38.917 38.487 0.175 0.000 1.050 179 N HN 0.527 nan 8.380 nan 0.000 0.502 180 M N 0.238 119.953 119.600 0.192 0.000 2.593 180 M HA 0.504 5.025 4.480 0.068 0.000 0.290 180 M C -1.384 175.053 176.300 0.229 0.000 1.244 180 M CA -1.037 54.354 55.300 0.152 0.000 0.857 180 M CB 2.666 35.331 32.600 0.109 0.000 1.738 180 M HN -0.038 nan 8.290 nan 0.000 0.461 181 F N -1.182 118.816 119.950 0.080 0.000 2.654 181 F HA 0.801 5.369 4.527 0.068 0.000 0.308 181 F C -1.592 174.262 175.800 0.090 0.000 1.108 181 F CA -1.216 56.828 58.000 0.073 0.000 0.957 181 F CB 0.742 39.784 39.000 0.070 0.000 1.309 181 F HN 0.529 nan 8.300 nan 0.000 0.446 182 c N 2.345 121.100 118.600 0.259 0.000 2.370 182 c HA 0.934 5.545 4.570 0.068 0.000 0.354 182 c C 0.120 174.393 174.090 0.305 0.000 1.218 182 c CA 0.027 56.454 56.329 0.164 0.000 2.154 182 c CB 0.574 43.154 42.510 0.116 0.000 2.391 182 c HN 1.080 nan 8.230 nan 0.000 0.540 183 A N 2.348 125.334 122.820 0.276 0.000 2.547 183 A HA 0.610 4.971 4.320 0.068 0.000 0.279 183 A C -1.469 176.189 177.584 0.124 0.000 1.088 183 A CA -0.395 51.750 52.037 0.179 0.000 0.796 183 A CB 0.213 19.269 19.000 0.094 0.000 1.308 183 A HN 0.762 nan 8.150 nan 0.000 0.415 184 Y N 2.702 123.034 120.300 0.053 0.000 2.327 184 Y HA 0.327 4.918 4.550 0.068 0.000 0.336 184 Y C 1.363 177.277 175.900 0.023 0.000 1.035 184 Y CA -0.537 57.584 58.100 0.035 0.000 1.165 184 Y CB 1.064 39.542 38.460 0.031 0.000 1.181 184 Y HN 0.633 nan 8.280 nan 0.000 0.494 185 L N 2.161 123.456 121.223 0.121 0.000 2.275 185 L HA -0.154 4.227 4.340 0.068 0.000 0.215 185 L C 2.216 179.129 176.870 0.071 0.000 1.119 185 L CA 1.066 55.945 54.840 0.065 0.000 0.790 185 L CB -0.192 41.884 42.059 0.029 0.000 0.919 185 L HN 0.738 nan 8.230 nan 0.000 0.443 186 E N 1.296 121.559 120.200 0.105 0.000 2.418 186 E HA -0.017 4.374 4.350 0.068 0.000 0.197 186 E C 0.804 177.437 176.600 0.055 0.000 1.026 186 E CA 0.739 57.180 56.400 0.067 0.000 0.862 186 E CB -0.083 29.655 29.700 0.062 0.000 0.799 186 E HN 0.304 nan 8.360 nan 0.000 0.518 187 G N 1.923 110.773 108.800 0.083 0.000 3.445 187 G HA2 -0.242 3.759 3.960 0.068 0.000 0.680 187 G HA3 -0.242 3.759 3.960 0.068 0.000 0.680 187 G C -0.734 174.185 174.900 0.032 0.000 0.972 187 G CA -0.023 45.114 45.100 0.062 0.000 0.798 187 G HN 0.253 nan 8.290 nan 0.000 0.461 188 K N 0.470 120.874 120.400 0.007 0.000 6.958 188 K HA 0.008 4.369 4.320 0.068 0.000 0.778 188 K C -0.463 176.235 176.600 0.163 0.000 2.415 188 K CA 1.424 57.730 56.287 0.031 0.000 1.749 188 K CB -0.300 32.110 32.500 -0.150 0.000 2.102 188 K HN 1.192 nan 8.250 nan 0.000 0.285 189 D N 0.211 120.688 120.400 0.127 0.000 2.755 189 D HA 0.276 4.957 4.640 0.068 0.000 0.277 189 D C -1.008 175.361 176.300 0.116 0.000 1.261 189 D CA 0.164 54.252 54.000 0.147 0.000 0.759 189 D CB 1.224 42.093 40.800 0.114 0.000 1.279 189 D HN 0.308 nan 8.370 nan 0.000 0.420 190 S N -0.222 115.563 115.700 0.142 0.000 2.645 190 S HA 0.737 5.247 4.470 0.068 0.000 0.266 190 S C 0.069 174.719 174.600 0.082 0.000 1.258 190 S CA -0.483 57.791 58.200 0.124 0.000 0.990 190 S CB 1.358 64.675 63.200 0.195 0.000 0.967 190 S HN 0.725 nan 8.310 nan 0.000 0.556 191 c N -0.066 118.587 118.600 0.089 0.000 3.316 191 c HA 0.449 5.060 4.570 0.068 0.000 0.360 191 c C -0.978 173.194 174.090 0.137 0.000 1.560 191 c CA -0.600 55.780 56.329 0.085 0.000 1.229 191 c CB 0.927 43.465 42.510 0.048 0.000 1.823 191 c HN 1.033 nan 8.230 nan 0.000 0.440 192 Q N 0.725 120.614 119.800 0.149 0.000 2.310 192 Q HA 0.337 4.718 4.340 0.068 0.000 0.315 192 Q C 1.142 177.341 176.000 0.332 0.000 1.081 192 Q CA 1.636 57.576 55.803 0.228 0.000 0.981 192 Q CB 0.189 29.063 28.738 0.227 0.000 1.184 192 Q HN 1.406 nan 8.270 nan 0.000 0.389 193 G N 2.593 111.602 108.800 0.350 0.000 2.234 193 G HA2 -0.240 3.761 3.960 0.068 0.000 0.235 193 G HA3 -0.240 3.761 3.960 0.068 0.000 0.235 193 G C 0.442 175.588 174.900 0.410 0.000 0.997 193 G CA 0.227 45.583 45.100 0.426 0.000 0.623 193 G HN 0.686 nan 8.290 nan 0.000 0.514 194 D N 1.018 121.597 120.400 0.298 0.000 2.305 194 D HA 0.182 4.863 4.640 0.068 0.000 0.206 194 D C 1.435 177.848 176.300 0.188 0.000 0.974 194 D CA 0.788 54.930 54.000 0.236 0.000 0.871 194 D CB 0.013 40.917 40.800 0.174 0.000 0.947 194 D HN 0.378 nan 8.370 nan 0.000 0.516 195 S N -0.379 115.430 115.700 0.182 0.000 2.599 195 S HA 0.234 4.745 4.470 0.068 0.000 0.303 195 S C 1.594 176.205 174.600 0.019 0.000 1.267 195 S CA 0.894 59.171 58.200 0.128 0.000 1.055 195 S CB 0.764 64.072 63.200 0.181 0.000 0.790 195 S HN 0.489 nan 8.310 nan 0.000 0.500 196 G N 2.178 110.979 108.800 0.002 0.000 2.284 196 G HA2 -0.213 3.788 3.960 0.068 0.000 0.247 196 G HA3 -0.213 3.788 3.960 0.068 0.000 0.247 196 G C 0.498 175.435 174.900 0.063 0.000 1.012 196 G CA 0.090 45.183 45.100 -0.012 0.000 0.618 196 G HN 1.185 nan 8.290 nan 0.000 0.521 197 G N 1.342 110.204 108.800 0.103 0.000 2.699 197 G HA2 0.499 4.500 3.960 0.068 0.000 0.246 197 G HA3 0.499 4.500 3.960 0.068 0.000 0.246 197 G C -1.574 173.406 174.900 0.135 0.000 1.219 197 G CA 0.121 45.295 45.100 0.124 0.000 0.866 197 G HN 0.452 nan 8.290 nan 0.000 0.572 198 P HA 0.315 nan 4.420 nan 0.000 0.281 198 P C -0.835 176.528 177.300 0.105 0.000 1.249 198 P CA -0.390 62.805 63.100 0.159 0.000 0.810 198 P CB 1.844 33.724 31.700 0.299 0.000 1.008 199 V N 3.114 123.070 119.914 0.070 0.000 2.385 199 V HA 0.147 4.308 4.120 0.068 0.000 0.277 199 V C 0.074 176.181 176.094 0.020 0.000 1.012 199 V CA -0.615 61.684 62.300 -0.002 0.000 0.832 199 V CB 1.746 33.528 31.823 -0.069 0.000 1.028 199 V HN 0.260 nan 8.190 nan 0.000 0.436 200 V N 3.895 123.820 119.914 0.018 0.000 2.370 200 V HA 0.430 4.591 4.120 0.068 0.000 0.279 200 V C -0.076 176.005 176.094 -0.022 0.000 1.029 200 V CA -0.306 61.982 62.300 -0.021 0.000 0.870 200 V CB 1.499 33.300 31.823 -0.037 0.000 0.984 200 V HN 0.937 nan 8.190 nan 0.000 0.451 201 c N 2.957 121.530 118.600 -0.046 0.000 2.364 201 c HA 0.543 5.154 4.570 0.068 0.000 0.324 201 c C 0.897 174.958 174.090 -0.048 0.000 1.234 201 c CA -0.830 55.470 56.329 -0.048 0.000 1.417 201 c CB 0.241 42.704 42.510 -0.078 0.000 2.101 201 c HN 1.013 nan 8.230 nan 0.000 0.466 202 S N 1.400 117.081 115.700 -0.032 0.000 3.682 202 S HA -0.114 4.397 4.470 0.068 0.000 0.354 202 S C 1.211 175.790 174.600 -0.034 0.000 1.034 202 S CA 1.500 59.683 58.200 -0.028 0.000 1.084 202 S CB -1.521 61.659 63.200 -0.034 0.000 0.903 202 S HN 2.454 nan 8.310 nan 0.000 0.470 203 G N -0.597 108.180 108.800 -0.038 0.000 2.168 203 G HA2 -0.341 3.660 3.960 0.068 0.000 0.257 203 G HA3 -0.341 3.660 3.960 0.068 0.000 0.257 203 G C 0.015 174.858 174.900 -0.094 0.000 0.997 203 G CA 1.021 46.085 45.100 -0.060 0.000 0.708 203 G HN 0.599 nan 8.290 nan 0.000 0.520 210 Q N 2.123 121.940 119.800 0.028 0.000 2.373 210 Q HA 0.492 4.873 4.340 0.068 0.000 0.210 210 Q C 0.650 176.800 176.000 0.250 0.000 0.913 210 Q CA 0.893 56.727 55.803 0.052 0.000 0.911 210 Q CB 1.537 30.222 28.738 -0.088 0.000 1.040 210 Q HN 0.753 nan 8.270 nan 0.000 0.521 211 G N 0.018 108.997 108.800 0.298 0.000 2.694 211 G HA2 0.679 4.680 3.960 0.068 0.000 0.290 211 G HA3 0.679 4.680 3.960 0.068 0.000 0.290 211 G C -1.351 173.672 174.900 0.206 0.000 1.386 211 G CA -0.597 44.737 45.100 0.390 0.000 0.872 211 G HN 0.016 nan 8.290 nan 0.000 0.475 212 I N 0.593 121.279 120.570 0.194 0.000 2.498 212 I HA 0.256 4.467 4.170 0.068 0.000 0.290 212 I C -0.066 176.197 176.117 0.244 0.000 1.032 212 I CA -1.086 60.315 61.300 0.168 0.000 1.073 212 I CB 2.384 40.441 38.000 0.094 0.000 1.251 212 I HN 0.134 nan 8.210 nan 0.000 0.426 213 V N 5.092 125.175 119.914 0.282 0.000 2.475 213 V HA -0.036 4.125 4.120 0.068 0.000 0.292 213 V C 0.849 177.002 176.094 0.098 0.000 1.003 213 V CA 0.768 63.217 62.300 0.249 0.000 1.120 213 V CB 0.687 32.651 31.823 0.234 0.000 0.937 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.236 120.900 115.700 -0.059 0.000 2.998 214 S HA 0.349 4.860 4.470 0.068 0.000 0.208 214 S C 0.119 174.838 174.600 0.198 0.000 0.876 214 S CA 0.052 58.340 58.200 0.146 0.000 0.836 214 S CB 0.477 63.766 63.200 0.148 0.000 0.817 214 S HN 0.874 nan 8.310 nan 0.000 0.631 215 W N 0.094 121.242 121.300 -0.253 0.000 3.069 215 W HA 0.671 5.371 4.660 0.067 0.000 0.390 215 W C -0.494 175.846 176.519 -0.297 0.000 1.130 215 W CA -0.441 56.756 57.345 -0.246 0.000 1.138 215 W CB 0.351 29.662 29.460 -0.249 0.000 1.497 215 W HN 0.670 nan 8.180 nan 0.000 0.600 216 G N 0.313 109.108 108.800 -0.010 0.000 2.377 216 G HA2 0.376 4.377 3.960 0.068 0.000 0.297 216 G HA3 0.376 4.377 3.960 0.068 0.000 0.297 216 G C -1.875 173.135 174.900 0.183 0.000 1.547 216 G CA -0.318 44.671 45.100 -0.186 0.000 0.833 216 G HN 0.627 nan 8.290 nan 0.000 0.583 220 c N 0.898 119.531 118.600 0.055 0.000 3.246 220 c HA 0.784 5.395 4.570 0.068 0.000 0.204 220 c C -0.475 173.642 174.090 0.044 0.000 1.879 220 c CA -0.566 55.792 56.329 0.048 0.000 1.318 220 c CB -0.729 41.803 42.510 0.036 0.000 2.288 220 c HN 0.583 nan 8.230 nan 0.000 0.530 221 Q N 0.262 120.089 119.800 0.044 0.000 2.889 221 Q HA 0.153 4.534 4.340 0.068 0.000 0.262 221 Q C -1.078 174.937 176.000 0.024 0.000 0.966 221 Q CA -0.529 55.294 55.803 0.032 0.000 0.858 221 Q CB 0.954 29.713 28.738 0.034 0.000 1.845 221 Q HN 0.366 nan 8.270 nan 0.000 0.464 222 K N 2.033 122.441 120.400 0.014 0.000 2.447 222 K HA 0.112 4.473 4.320 0.068 0.000 0.281 222 K C 0.285 176.875 176.600 -0.016 0.000 1.031 222 K CA 0.799 57.090 56.287 0.007 0.000 1.019 222 K CB 0.077 32.579 32.500 0.004 0.000 0.918 222 K HN 0.583 nan 8.250 nan 0.000 0.476 223 N N 2.523 121.211 118.700 -0.020 0.000 2.753 223 N HA -0.186 4.595 4.740 0.068 0.000 0.251 223 N C -1.180 174.246 175.510 -0.140 0.000 1.097 223 N CA 0.930 53.941 53.050 -0.064 0.000 0.786 223 N CB -0.418 38.027 38.487 -0.069 0.000 1.137 223 N HN 0.542 nan 8.380 nan 0.000 0.566 224 K N 0.300 120.642 120.400 -0.096 0.000 2.679 224 K HA 0.331 4.692 4.320 0.068 0.000 0.188 224 K C -2.243 174.374 176.600 0.028 0.000 1.055 224 K CA -1.187 55.023 56.287 -0.129 0.000 1.006 224 K CB 2.045 34.526 32.500 -0.032 0.000 1.317 224 K HN 0.144 nan 8.250 nan 0.000 0.584 225 P HA 0.103 nan 4.420 nan 0.000 0.275 225 P C 0.340 177.669 177.300 0.049 0.000 1.266 225 P CA -0.262 62.887 63.100 0.081 0.000 0.793 225 P CB 0.861 32.602 31.700 0.069 0.000 1.074 226 G N -0.586 108.204 108.800 -0.018 0.000 2.444 226 G HA2 0.450 4.451 3.960 0.068 0.000 0.268 226 G HA3 0.450 4.451 3.960 0.068 0.000 0.268 226 G C -0.640 173.897 174.900 -0.604 0.000 1.203 226 G CA -0.425 44.478 45.100 -0.328 0.000 0.835 226 G HN 0.320 nan 8.290 nan 0.000 0.543 227 V N 1.925 121.176 119.914 -1.105 0.000 2.435 227 V HA 0.474 4.635 4.120 0.068 0.000 0.290 227 V C -0.910 174.464 176.094 -1.199 0.000 1.030 227 V CA -0.620 61.014 62.300 -1.110 0.000 0.881 227 V CB 0.795 31.596 31.823 -1.703 0.000 0.983 227 V HN 0.640 nan 8.190 nan 0.000 0.445 228 Y N 0.679 120.560 120.300 -0.698 0.000 2.536 228 Y HA 0.499 5.089 4.550 0.066 0.000 0.347 228 Y C 0.768 176.367 175.900 -0.502 0.000 1.000 228 Y CA -0.946 56.762 58.100 -0.653 0.000 1.051 228 Y CB 1.789 39.650 38.460 -0.997 0.000 1.259 228 Y HN 0.523 nan 8.280 nan 0.000 0.468 229 T N 2.150 116.677 114.554 -0.045 0.000 2.834 229 T HA 0.075 4.466 4.350 0.068 0.000 0.298 229 T C 0.068 174.922 174.700 0.256 0.000 0.966 229 T CA -0.564 61.589 62.100 0.088 0.000 1.141 229 T CB 0.135 69.026 68.868 0.039 0.000 0.905 229 T HN 0.381 nan 8.240 nan 0.000 0.535 230 K N 4.019 124.659 120.400 0.400 0.000 2.110 230 K HA 0.159 4.520 4.320 0.068 0.000 0.260 230 K C 1.146 178.015 176.600 0.448 0.000 1.126 230 K CA -0.302 56.297 56.287 0.520 0.000 1.005 230 K CB -0.314 32.432 32.500 0.410 0.000 1.336 230 K HN 0.408 nan 8.250 nan 0.000 0.369 231 V N 2.899 123.046 119.914 0.389 0.000 2.380 231 V HA -0.390 3.771 4.120 0.068 0.000 0.251 231 V C 2.337 178.607 176.094 0.293 0.000 1.063 231 V CA 2.022 64.533 62.300 0.351 0.000 1.055 231 V CB -1.072 30.883 31.823 0.220 0.000 0.657 231 V HN 0.995 nan 8.190 nan 0.000 0.455 232 c N 0.341 119.042 118.600 0.169 0.000 2.409 232 c HA -0.101 4.510 4.570 0.068 0.000 0.288 232 c C 2.210 176.326 174.090 0.043 0.000 1.395 232 c CA 0.724 57.102 56.329 0.083 0.000 1.792 232 c CB -1.732 40.792 42.510 0.023 0.000 1.847 232 c HN 0.589 nan 8.230 nan 0.000 0.534 233 N N -0.048 118.653 118.700 0.002 0.000 2.463 233 N HA 0.071 4.852 4.740 0.068 0.000 0.181 233 N C 0.693 175.967 175.510 -0.394 0.000 1.078 233 N CA 0.907 53.813 53.050 -0.240 0.000 0.902 233 N CB -0.316 37.910 38.487 -0.434 0.000 0.970 233 N HN 0.782 nan 8.380 nan 0.000 0.451 234 Y N -1.048 119.309 120.300 0.095 0.000 2.481 234 Y HA 0.250 4.842 4.550 0.070 0.000 0.247 234 Y C 1.816 177.846 175.900 0.216 0.000 1.151 234 Y CA -0.289 57.919 58.100 0.180 0.000 1.238 234 Y CB 0.220 38.796 38.460 0.194 0.000 1.179 234 Y HN -0.215 nan 8.280 nan 0.000 0.524 235 V N -0.648 119.401 119.914 0.226 0.000 2.282 235 V HA -0.324 3.837 4.120 0.068 0.000 0.249 235 V C 2.119 178.284 176.094 0.119 0.000 1.057 235 V CA 2.498 64.886 62.300 0.147 0.000 1.032 235 V CB -0.728 31.142 31.823 0.079 0.000 0.645 235 V HN 0.373 nan 8.190 nan 0.000 0.447 236 S N -1.589 114.183 115.700 0.120 0.000 2.368 236 S HA -0.237 4.274 4.470 0.068 0.000 0.224 236 S C 1.489 176.166 174.600 0.127 0.000 1.029 236 S CA 1.719 59.974 58.200 0.091 0.000 0.988 236 S CB -0.463 62.786 63.200 0.081 0.000 0.838 236 S HN 0.778 nan 8.310 nan 0.000 0.462 237 W N 2.390 123.726 121.300 0.060 0.000 2.355 237 W HA -0.080 4.620 4.660 0.067 0.000 0.309 237 W C 1.693 178.230 176.519 0.030 0.000 1.206 237 W CA 1.066 58.461 57.345 0.084 0.000 1.284 237 W CB -0.564 29.030 29.460 0.223 0.000 1.145 237 W HN 0.178 nan 8.180 nan 0.000 0.502 238 I N 0.904 121.511 120.570 0.061 0.000 2.099 238 I HA -0.404 3.807 4.170 0.068 0.000 0.239 238 I C 2.502 178.397 176.117 -0.370 0.000 1.066 238 I CA 2.019 63.177 61.300 -0.237 0.000 1.324 238 I CB -0.740 37.258 38.000 -0.003 0.000 1.037 238 I HN -0.043 nan 8.210 nan 0.000 0.401 239 K N 0.335 120.613 120.400 -0.203 0.000 2.032 239 K HA -0.255 4.106 4.320 0.068 0.000 0.209 239 K C 2.192 178.643 176.600 -0.249 0.000 1.048 239 K CA 1.688 57.850 56.287 -0.208 0.000 0.927 239 K CB -0.258 32.178 32.500 -0.106 0.000 0.712 239 K HN 0.414 nan 8.250 nan 0.000 0.441 240 Q N -0.091 119.576 119.800 -0.222 0.000 2.050 240 Q HA -0.127 4.254 4.340 0.068 0.000 0.202 240 Q C 2.178 177.990 176.000 -0.312 0.000 0.980 240 Q CA 1.910 57.588 55.803 -0.209 0.000 0.840 240 Q CB -0.171 28.485 28.738 -0.136 0.000 0.898 240 Q HN 0.317 nan 8.270 nan 0.000 0.424 241 T N 1.286 115.528 114.554 -0.520 0.000 2.720 241 T HA -0.129 4.262 4.350 0.068 0.000 0.268 241 T C 1.859 176.234 174.700 -0.541 0.000 1.037 241 T CA 1.037 62.776 62.100 -0.601 0.000 1.144 241 T CB -0.180 68.060 68.868 -1.046 0.000 0.864 241 T HN 0.202 nan 8.240 nan 0.000 0.444 242 I N 1.220 121.371 120.570 -0.698 0.000 2.252 242 I HA -0.146 4.065 4.170 0.068 0.000 0.245 242 I C 2.899 178.813 176.117 -0.338 0.000 1.102 242 I CA 1.021 61.819 61.300 -0.836 0.000 1.385 242 I CB -0.445 36.962 38.000 -0.990 0.000 1.064 242 I HN 0.194 nan 8.210 nan 0.000 0.414 243 A N 0.492 123.160 122.820 -0.253 0.000 2.019 243 A HA -0.174 4.187 4.320 0.068 0.000 0.219 243 A C 2.288 179.829 177.584 -0.072 0.000 1.164 243 A CA 1.978 53.941 52.037 -0.123 0.000 0.644 243 A CB -0.553 18.381 19.000 -0.111 0.000 0.805 243 A HN 0.535 nan 8.150 nan 0.000 0.449 244 S N -1.171 114.473 115.700 -0.094 0.000 2.556 244 S HA 0.190 4.701 4.470 0.068 0.000 0.216 244 S C 0.533 175.138 174.600 0.008 0.000 0.970 244 S CA -0.547 57.626 58.200 -0.044 0.000 0.912 244 S CB -0.044 63.117 63.200 -0.064 0.000 0.790 244 S HN 0.509 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.736 118.700 0.059 0.000 1.763 245 N HA 0.000 4.781 4.740 0.068 0.000 0.220 245 N CA 0.000 53.158 53.050 0.181 0.000 0.885 245 N CB 0.000 38.673 38.487 0.310 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667