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 3kym_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS IYPMFWVRQA PGKGLEWVSW DATA SEQUENCE IGPSGGITKY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TATYYcAREG DATA SEQUENCE HNDWYFDLWG RGTLVTVSSA STKGPSVFPL APCSRSTSES TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSNFGTQTY DATA SEQUENCE TcNVDHKPSN TKVDKTVERK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.637 176.600 0.062 0.000 1.382 1 E CA 0.000 56.424 56.400 0.039 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 V N 1.619 121.577 119.914 0.074 0.000 2.339 2 V HA 0.292 4.412 4.120 -0.000 0.000 0.261 2 V C -0.453 175.703 176.094 0.104 0.000 1.058 2 V CA 0.410 62.780 62.300 0.117 0.000 0.897 2 V CB 0.352 32.219 31.823 0.073 0.000 1.052 2 V HN 0.458 nan 8.190 nan 0.000 0.480 3 Q N 4.163 124.041 119.800 0.129 0.000 2.462 3 Q HA 0.642 4.982 4.340 -0.000 0.000 0.285 3 Q C -1.567 174.497 176.000 0.106 0.000 1.035 3 Q CA -0.853 55.009 55.803 0.098 0.000 0.799 3 Q CB 3.146 31.919 28.738 0.059 0.000 1.452 3 Q HN 0.539 nan 8.270 nan 0.000 0.404 4 L N 3.096 124.372 121.223 0.089 0.000 2.485 4 L HA 0.444 4.784 4.340 -0.000 0.000 0.260 4 L C -0.976 175.928 176.870 0.055 0.000 0.998 4 L CA -0.386 54.492 54.840 0.064 0.000 0.883 4 L CB 1.012 43.119 42.059 0.081 0.000 1.196 4 L HN 0.404 nan 8.230 nan 0.000 0.443 5 L N 3.753 124.990 121.223 0.024 0.000 2.319 5 L HA 0.345 4.685 4.340 -0.000 0.000 0.280 5 L C 0.297 177.197 176.870 0.050 0.000 1.099 5 L CA -0.258 54.605 54.840 0.039 0.000 0.828 5 L CB 0.745 42.814 42.059 0.017 0.000 1.150 5 L HN 0.609 nan 8.230 nan 0.000 0.442 6 E N 2.525 122.782 120.200 0.096 0.000 2.199 6 E HA 0.607 4.957 4.350 -0.000 0.000 0.265 6 E C -1.137 175.542 176.600 0.131 0.000 0.882 6 E CA -0.791 55.696 56.400 0.145 0.000 0.759 6 E CB 1.953 31.793 29.700 0.233 0.000 1.148 6 E HN 0.542 nan 8.360 nan 0.000 0.412 7 S N 0.958 116.732 115.700 0.124 0.000 2.595 7 S HA 0.844 5.314 4.470 -0.000 0.000 0.281 7 S C 0.564 175.207 174.600 0.072 0.000 1.117 7 S CA -0.244 58.005 58.200 0.081 0.000 0.873 7 S CB 1.798 65.031 63.200 0.055 0.000 1.108 7 S HN 1.021 nan 8.310 nan 0.000 0.477 8 G N 0.067 108.883 108.800 0.027 0.000 2.672 8 G HA2 0.145 4.105 3.960 -0.000 0.000 0.197 8 G HA3 0.145 4.105 3.960 -0.000 0.000 0.197 8 G C 0.525 175.395 174.900 -0.049 0.000 0.995 8 G CA -0.089 45.004 45.100 -0.012 0.000 0.754 8 G HN 1.316 nan 8.290 nan 0.000 0.505 9 G N -0.080 108.699 108.800 -0.035 0.000 2.699 9 G HA2 0.678 4.638 3.960 -0.000 0.000 0.246 9 G HA3 0.678 4.638 3.960 -0.000 0.000 0.246 9 G C 0.579 175.455 174.900 -0.041 0.000 1.219 9 G CA 0.836 45.909 45.100 -0.046 0.000 0.866 9 G HN 1.618 nan 8.290 nan 0.000 0.572 10 G N -1.322 107.454 108.800 -0.039 0.000 2.327 10 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 10 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 10 G C -1.841 173.046 174.900 -0.022 0.000 1.290 10 G CA -0.515 44.565 45.100 -0.033 0.000 0.857 10 G HN 1.206 nan 8.290 nan 0.000 0.520 11 L N 0.710 121.928 121.223 -0.008 0.000 2.295 11 L HA 0.826 5.166 4.340 -0.000 0.000 0.285 11 L C -0.038 176.856 176.870 0.040 0.000 1.035 11 L CA -0.681 54.174 54.840 0.025 0.000 0.806 11 L CB 1.547 43.629 42.059 0.039 0.000 1.214 11 L HN 0.927 nan 8.230 nan 0.000 0.426 12 V N 2.021 121.967 119.914 0.054 0.000 2.876 12 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 12 V C -0.309 175.822 176.094 0.062 0.000 1.085 12 V CA -0.999 61.325 62.300 0.040 0.000 0.945 12 V CB 1.437 33.264 31.823 0.006 0.000 1.017 12 V HN 0.788 nan 8.190 nan 0.000 0.428 13 Q N 1.912 121.740 119.800 0.047 0.000 2.373 13 Q HA 0.296 4.636 4.340 -0.000 0.000 0.255 13 Q C -2.385 173.636 176.000 0.035 0.000 0.980 13 Q CA -1.419 54.409 55.803 0.042 0.000 0.882 13 Q CB 0.760 29.514 28.738 0.027 0.000 1.249 13 Q HN 0.513 nan 8.270 nan 0.000 0.438 14 P HA -0.094 nan 4.420 nan 0.000 0.265 14 P C 0.450 177.765 177.300 0.024 0.000 1.187 14 P CA 1.159 64.279 63.100 0.034 0.000 0.766 14 P CB 0.380 32.097 31.700 0.028 0.000 0.820 15 G N 1.375 110.191 108.800 0.027 0.000 2.217 15 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.246 15 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.246 15 G C 0.687 175.593 174.900 0.010 0.000 0.990 15 G CA -0.079 45.033 45.100 0.019 0.000 0.627 15 G HN 0.890 nan 8.290 nan 0.000 0.522 16 G N -0.299 108.504 108.800 0.004 0.000 2.588 16 G HA2 0.575 4.535 3.960 -0.000 0.000 0.278 16 G HA3 0.575 4.535 3.960 -0.000 0.000 0.278 16 G C 0.058 174.938 174.900 -0.033 0.000 1.307 16 G CA 0.824 45.916 45.100 -0.013 0.000 1.016 16 G HN 1.022 nan 8.290 nan 0.000 0.503 17 S N -1.390 114.275 115.700 -0.058 0.000 2.599 17 S HA 0.715 5.185 4.470 -0.000 0.000 0.294 17 S C -0.936 173.584 174.600 -0.133 0.000 1.094 17 S CA -0.504 57.636 58.200 -0.101 0.000 0.931 17 S CB 1.789 64.937 63.200 -0.088 0.000 1.093 17 S HN 0.551 nan 8.310 nan 0.000 0.488 18 L N 1.448 122.548 121.223 -0.206 0.000 2.472 18 L HA 0.593 4.933 4.340 -0.000 0.000 0.260 18 L C -1.325 175.378 176.870 -0.279 0.000 0.963 18 L CA -0.540 54.166 54.840 -0.224 0.000 0.829 18 L CB 2.107 44.017 42.059 -0.249 0.000 1.348 18 L HN 0.619 nan 8.230 nan 0.000 0.408 19 R N 4.080 124.448 120.500 -0.219 0.000 2.409 19 R HA 0.631 4.971 4.340 -0.000 0.000 0.313 19 R C -1.192 175.009 176.300 -0.166 0.000 0.953 19 R CA -0.528 55.444 56.100 -0.213 0.000 0.849 19 R CB 1.316 31.512 30.300 -0.172 0.000 1.171 19 R HN 0.570 nan 8.270 nan 0.000 0.458 20 L N 1.362 122.456 121.223 -0.216 0.000 2.431 20 L HA 0.555 4.895 4.340 -0.000 0.000 0.260 20 L C 0.175 177.151 176.870 0.176 0.000 1.098 20 L CA -0.669 54.097 54.840 -0.124 0.000 0.800 20 L CB 1.694 43.498 42.059 -0.423 0.000 1.210 20 L HN 0.573 nan 8.230 nan 0.000 0.465 21 S N -0.798 115.076 115.700 0.290 0.000 2.588 21 S HA 0.484 4.954 4.470 -0.000 0.000 0.275 21 S C -1.444 173.344 174.600 0.314 0.000 1.130 21 S CA -0.539 57.879 58.200 0.362 0.000 0.855 21 S CB 2.119 65.495 63.200 0.293 0.000 1.116 21 S HN 0.716 nan 8.310 nan 0.000 0.472 22 c N 2.900 121.560 118.600 0.100 0.000 3.233 22 c HA 0.743 5.313 4.570 -0.000 0.000 0.299 22 c C 0.172 174.150 174.090 -0.187 0.000 1.060 22 c CA -0.505 55.812 56.329 -0.020 0.000 1.382 22 c CB -1.508 40.900 42.510 -0.171 0.000 1.828 22 c HN 0.999 nan 8.230 nan 0.000 0.530 23 A N 3.784 126.512 122.820 -0.153 0.000 2.488 23 A HA 0.653 4.973 4.320 -0.000 0.000 0.249 23 A C 0.539 177.971 177.584 -0.253 0.000 1.083 23 A CA 0.595 52.488 52.037 -0.240 0.000 0.768 23 A CB 0.311 19.222 19.000 -0.149 0.000 1.017 23 A HN 1.965 nan 8.150 nan 0.000 0.496 24 A N 2.700 125.265 122.820 -0.425 0.000 2.330 24 A HA 0.751 5.071 4.320 -0.000 0.000 0.327 24 A C 0.100 177.450 177.584 -0.391 0.000 1.155 24 A CA -0.365 51.446 52.037 -0.377 0.000 0.803 24 A CB 0.915 19.588 19.000 -0.546 0.000 1.208 24 A HN 1.147 nan 8.150 nan 0.000 0.477 25 S N 0.058 115.619 115.700 -0.232 0.000 2.570 25 S HA 0.753 5.223 4.470 -0.000 0.000 0.286 25 S C 0.580 175.137 174.600 -0.072 0.000 1.099 25 S CA -0.102 57.990 58.200 -0.181 0.000 0.913 25 S CB 1.694 64.843 63.200 -0.086 0.000 1.085 25 S HN 2.392 nan 8.310 nan 0.000 0.480 26 G N 0.622 109.389 108.800 -0.056 0.000 2.136 26 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.242 26 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.242 26 G C -0.261 174.765 174.900 0.210 0.000 0.989 26 G CA 0.551 45.696 45.100 0.075 0.000 0.682 26 G HN 1.546 nan 8.290 nan 0.000 0.522 27 F N -2.797 117.153 119.950 0.001 0.000 2.719 27 F HA 0.649 5.176 4.527 -0.000 0.000 0.309 27 F C -0.057 175.802 175.800 0.099 0.000 1.138 27 F CA -0.879 57.135 58.000 0.023 0.000 0.943 27 F CB 0.360 39.305 39.000 -0.092 0.000 1.304 27 F HN 0.046 nan 8.300 nan 0.000 0.445 28 T N 3.233 117.994 114.554 0.345 0.000 2.933 28 T HA 0.033 4.383 4.350 -0.000 0.000 0.263 28 T C 0.698 175.620 174.700 0.369 0.000 0.925 28 T CA 0.203 62.456 62.100 0.254 0.000 1.156 28 T CB -0.665 68.342 68.868 0.231 0.000 0.916 28 T HN 0.616 nan 8.240 nan 0.000 0.601 29 F N 3.269 123.165 119.950 -0.090 0.000 2.146 29 F HA -0.149 4.378 4.527 0.000 0.000 0.298 29 F C 2.381 178.249 175.800 0.114 0.000 1.096 29 F CA 1.489 59.435 58.000 -0.089 0.000 1.275 29 F CB -0.139 38.639 39.000 -0.370 0.000 1.008 29 F HN 0.538 nan 8.300 nan 0.000 0.480 30 S N -0.399 115.300 115.700 -0.001 0.000 2.595 30 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 30 S C 1.466 175.991 174.600 -0.126 0.000 0.974 30 S CA 0.914 59.042 58.200 -0.120 0.000 0.942 30 S CB -0.788 62.408 63.200 -0.006 0.000 0.766 30 S HN 0.450 nan 8.310 nan 0.000 0.536 31 I N -0.444 120.098 120.570 -0.047 0.000 3.968 31 I HA 0.362 4.532 4.170 -0.000 0.000 0.328 31 I C -0.485 175.471 176.117 -0.268 0.000 1.290 31 I CA -0.044 61.177 61.300 -0.132 0.000 1.163 31 I CB 0.333 38.263 38.000 -0.117 0.000 1.024 31 I HN 0.214 nan 8.210 nan 0.000 0.413 32 Y N 0.606 120.792 120.300 -0.190 0.000 2.429 32 Y HA 0.490 5.040 4.550 0.000 0.000 0.342 32 Y C -2.312 173.398 175.900 -0.317 0.000 1.004 32 Y CA -2.708 55.277 58.100 -0.191 0.000 1.075 32 Y CB 1.093 39.503 38.460 -0.082 0.000 1.214 32 Y HN -0.146 nan 8.280 nan 0.000 0.455 33 P HA 0.331 nan 4.420 nan 0.000 0.278 33 P C -0.840 176.272 177.300 -0.313 0.000 1.258 33 P CA -0.350 62.538 63.100 -0.353 0.000 0.811 33 P CB 0.820 32.337 31.700 -0.305 0.000 1.063 34 M N 0.594 119.889 119.600 -0.509 0.000 2.658 34 M HA 0.526 5.006 4.480 -0.000 0.000 0.295 34 M C -0.935 175.155 176.300 -0.351 0.000 1.248 34 M CA -0.483 54.649 55.300 -0.279 0.000 0.843 34 M CB 1.304 33.800 32.600 -0.174 0.000 1.749 34 M HN 0.230 nan 8.290 nan 0.000 0.464 35 F N -0.628 119.287 119.950 -0.058 0.000 2.599 35 F HA 0.573 5.100 4.527 -0.000 0.000 0.311 35 F C -1.333 174.413 175.800 -0.090 0.000 1.076 35 F CA -0.387 57.704 58.000 0.150 0.000 0.937 35 F CB 1.824 41.055 39.000 0.385 0.000 1.282 35 F HN 0.472 nan 8.300 nan 0.000 0.460 36 W N 2.457 124.058 121.300 0.501 0.000 2.587 36 W HA 0.762 5.422 4.660 0.000 0.000 0.324 36 W C -1.309 175.415 176.519 0.342 0.000 1.040 36 W CA -0.754 56.806 57.345 0.358 0.000 1.222 36 W CB 1.797 31.449 29.460 0.320 0.000 1.381 36 W HN 0.128 nan 8.180 nan 0.000 0.483 37 V N 3.884 124.074 119.914 0.461 0.000 2.864 37 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 37 V C -0.265 176.034 176.094 0.342 0.000 1.073 37 V CA -1.300 61.182 62.300 0.304 0.000 0.956 37 V CB 2.003 33.822 31.823 -0.007 0.000 1.023 37 V HN 0.598 nan 8.190 nan 0.000 0.435 38 R N 2.307 122.912 120.500 0.174 0.000 2.771 38 R HA 0.786 5.126 4.340 -0.000 0.000 0.274 38 R C -1.264 175.030 176.300 -0.011 0.000 0.987 38 R CA -0.887 55.155 56.100 -0.097 0.000 0.908 38 R CB 2.196 32.177 30.300 -0.531 0.000 1.213 38 R HN 0.648 nan 8.270 nan 0.000 0.468 39 Q N 2.242 122.001 119.800 -0.068 0.000 2.350 39 Q HA 0.456 4.796 4.340 -0.000 0.000 0.255 39 Q C -1.277 174.704 176.000 -0.032 0.000 0.951 39 Q CA -0.603 55.220 55.803 0.034 0.000 0.751 39 Q CB 2.135 30.991 28.738 0.197 0.000 1.296 39 Q HN 0.880 nan 8.270 nan 0.000 0.453 40 A N 4.883 127.689 122.820 -0.023 0.000 2.466 40 A HA 0.351 4.671 4.320 -0.000 0.000 0.238 40 A C -2.093 175.502 177.584 0.019 0.000 1.074 40 A CA -0.825 51.205 52.037 -0.011 0.000 0.774 40 A CB -0.381 18.624 19.000 0.009 0.000 1.015 40 A HN 0.634 nan 8.150 nan 0.000 0.498 41 P HA -0.080 nan 4.420 nan 0.000 0.240 41 P C 0.910 178.239 177.300 0.048 0.000 1.079 41 P CA 2.498 65.625 63.100 0.046 0.000 0.839 41 P CB -0.523 31.219 31.700 0.069 0.000 0.750 42 G N 1.273 110.101 108.800 0.046 0.000 2.249 42 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 42 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 42 G C 0.257 175.181 174.900 0.041 0.000 1.036 42 G CA 0.421 45.547 45.100 0.044 0.000 0.824 42 G HN 0.512 nan 8.290 nan 0.000 0.504 43 K N -0.662 119.764 120.400 0.043 0.000 2.307 43 K HA 0.769 5.089 4.320 -0.000 0.000 0.239 43 K C 1.238 177.865 176.600 0.046 0.000 1.083 43 K CA 0.226 56.538 56.287 0.041 0.000 0.913 43 K CB 0.335 32.858 32.500 0.037 0.000 1.322 43 K HN 0.484 nan 8.250 nan 0.000 0.514 44 G N 0.409 109.237 108.800 0.047 0.000 2.594 44 G HA2 0.292 4.252 3.960 -0.000 0.000 0.243 44 G HA3 0.292 4.252 3.960 -0.000 0.000 0.243 44 G C -0.595 174.351 174.900 0.076 0.000 1.229 44 G CA -0.364 44.771 45.100 0.057 0.000 0.843 44 G HN 0.350 nan 8.290 nan 0.000 0.578 45 L N 0.522 121.802 121.223 0.095 0.000 2.326 45 L HA 0.458 4.798 4.340 -0.000 0.000 0.278 45 L C 0.497 177.456 176.870 0.149 0.000 1.092 45 L CA -0.258 54.665 54.840 0.137 0.000 0.810 45 L CB 1.218 43.372 42.059 0.158 0.000 1.153 45 L HN 0.498 nan 8.230 nan 0.000 0.439 46 E N 2.842 123.136 120.200 0.157 0.000 2.263 46 E HA 0.120 4.470 4.350 -0.000 0.000 0.268 46 E C -1.485 175.254 176.600 0.233 0.000 0.884 46 E CA -0.783 55.727 56.400 0.183 0.000 0.766 46 E CB 1.654 31.416 29.700 0.103 0.000 1.196 46 E HN 0.521 nan 8.360 nan 0.000 0.416 47 W N 5.717 127.102 121.300 0.141 0.000 2.137 47 W HA 0.250 4.910 4.660 0.000 0.000 0.344 47 W C -0.565 176.103 176.519 0.248 0.000 1.286 47 W CA 0.008 57.478 57.345 0.208 0.000 1.240 47 W CB 0.713 30.329 29.460 0.261 0.000 1.141 47 W HN 0.261 nan 8.180 nan 0.000 0.579 48 V N 2.406 122.054 119.914 -0.442 0.000 3.103 48 V HA 0.227 4.347 4.120 -0.000 0.000 0.229 48 V C 0.177 176.064 176.094 -0.345 0.000 1.304 48 V CA 0.697 62.782 62.300 -0.359 0.000 1.298 48 V CB 0.162 32.100 31.823 0.192 0.000 1.093 48 V HN 0.668 nan 8.190 nan 0.000 0.489 49 S N -1.766 114.007 115.700 0.121 0.000 2.565 49 S HA 0.525 4.995 4.470 -0.000 0.000 0.274 49 S C -2.731 172.260 174.600 0.652 0.000 1.144 49 S CA -0.532 57.889 58.200 0.368 0.000 0.849 49 S CB 1.659 65.017 63.200 0.263 0.000 1.103 49 S HN 0.342 nan 8.310 nan 0.000 0.455 50 W N 4.082 125.485 121.300 0.173 0.000 2.962 50 W HA 0.843 5.503 4.660 -0.000 0.000 0.341 50 W C -1.876 174.573 176.519 -0.116 0.000 1.155 50 W CA -0.633 56.663 57.345 -0.082 0.000 1.165 50 W CB 1.141 30.497 29.460 -0.173 0.000 1.435 50 W HN 0.721 nan 8.180 nan 0.000 0.546 51 I N 4.116 124.005 120.570 -1.135 0.000 2.610 51 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 51 I C 0.105 175.345 176.117 -1.461 0.000 1.163 51 I CA -0.622 60.086 61.300 -0.987 0.000 1.044 51 I CB 1.439 39.200 38.000 -0.398 0.000 1.251 51 I HN 0.612 nan 8.210 nan 0.000 0.424 52 G N 6.411 114.483 108.800 -1.215 0.000 2.503 52 G HA2 0.368 4.328 3.960 -0.000 0.000 0.257 52 G HA3 0.368 4.328 3.960 -0.000 0.000 0.257 52 G C -2.139 172.514 174.900 -0.411 0.000 1.214 52 G CA -1.094 43.568 45.100 -0.730 0.000 0.839 52 G HN 0.473 nan 8.290 nan 0.000 0.559 53 P HA -0.254 nan 4.420 nan 0.000 0.216 53 P C 2.309 179.485 177.300 -0.206 0.000 1.167 53 P CA 2.158 65.096 63.100 -0.270 0.000 0.914 53 P CB 0.103 31.681 31.700 -0.203 0.000 0.793 54 S N -1.584 114.035 115.700 -0.136 0.000 2.402 54 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 54 S C 1.612 176.172 174.600 -0.067 0.000 1.030 54 S CA 1.986 60.138 58.200 -0.080 0.000 1.003 54 S CB -1.445 61.725 63.200 -0.049 0.000 0.813 54 S HN 0.401 nan 8.310 nan 0.000 0.477 55 G N -0.935 107.806 108.800 -0.100 0.000 2.141 55 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.242 55 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.242 55 G C 0.840 175.731 174.900 -0.016 0.000 0.982 55 G CA 0.414 45.476 45.100 -0.063 0.000 0.662 55 G HN 0.911 nan 8.290 nan 0.000 0.527 56 G N -0.408 108.384 108.800 -0.014 0.000 2.394 56 G HA2 0.309 4.269 3.960 -0.000 0.000 0.214 56 G HA3 0.309 4.269 3.960 -0.000 0.000 0.214 56 G C 0.691 175.628 174.900 0.063 0.000 1.176 56 G CA 1.318 46.434 45.100 0.027 0.000 0.786 56 G HN 0.930 nan 8.290 nan 0.000 0.533 57 I N 1.305 121.923 120.570 0.079 0.000 2.474 57 I HA 0.565 4.735 4.170 -0.000 0.000 0.294 57 I C -0.359 175.872 176.117 0.191 0.000 1.005 57 I CA -0.808 60.593 61.300 0.169 0.000 1.113 57 I CB 2.203 40.350 38.000 0.245 0.000 1.289 57 I HN 0.100 nan 8.210 nan 0.000 0.436 58 T N 4.455 119.141 114.554 0.219 0.000 2.886 58 T HA 0.696 5.046 4.350 -0.000 0.000 0.292 58 T C -0.632 174.167 174.700 0.165 0.000 1.012 58 T CA -0.976 61.223 62.100 0.166 0.000 0.982 58 T CB 1.677 70.581 68.868 0.060 0.000 1.018 58 T HN 0.383 nan 8.240 nan 0.000 0.451 59 K N 1.763 122.264 120.400 0.168 0.000 2.306 59 K HA 0.655 4.975 4.320 -0.000 0.000 0.236 59 K C -1.366 175.145 176.600 -0.149 0.000 1.013 59 K CA -0.745 55.615 56.287 0.120 0.000 0.857 59 K CB 1.677 34.291 32.500 0.189 0.000 1.214 59 K HN 0.765 nan 8.250 nan 0.000 0.449 60 Y N -0.937 119.560 120.300 0.329 0.000 2.562 60 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 60 Y C 0.250 176.160 175.900 0.017 0.000 1.045 60 Y CA -1.088 57.107 58.100 0.158 0.000 1.028 60 Y CB 1.851 40.354 38.460 0.072 0.000 1.297 60 Y HN 0.690 nan 8.280 nan 0.000 0.463 61 A N 0.693 123.299 122.820 -0.356 0.000 2.346 61 A HA 0.129 4.449 4.320 -0.000 0.000 0.255 61 A C 0.848 178.354 177.584 -0.130 0.000 1.113 61 A CA 0.183 51.871 52.037 -0.582 0.000 0.798 61 A CB 0.105 18.586 19.000 -0.866 0.000 1.073 61 A HN 0.899 nan 8.150 nan 0.000 0.502 62 D N -0.318 120.041 120.400 -0.069 0.000 2.137 62 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 62 D C 2.403 178.654 176.300 -0.082 0.000 0.970 62 D CA 1.852 55.835 54.000 -0.028 0.000 0.837 62 D CB -0.170 40.640 40.800 0.016 0.000 0.981 62 D HN 0.628 nan 8.370 nan 0.000 0.475 63 S N -0.191 115.441 115.700 -0.113 0.000 2.419 63 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 63 S C 2.049 176.516 174.600 -0.222 0.000 1.016 63 S CA 0.815 58.935 58.200 -0.134 0.000 0.974 63 S CB -0.225 62.904 63.200 -0.118 0.000 0.786 63 S HN 0.050 nan 8.310 nan 0.000 0.492 64 V N 1.985 121.728 119.914 -0.284 0.000 2.795 64 V HA 0.131 4.251 4.120 -0.000 0.000 0.243 64 V C 1.274 177.147 176.094 -0.368 0.000 1.069 64 V CA 0.510 62.523 62.300 -0.477 0.000 1.089 64 V CB -0.286 31.195 31.823 -0.569 0.000 0.756 64 V HN 0.587 nan 8.190 nan 0.000 0.471 65 K N 1.295 121.561 120.400 -0.223 0.000 2.591 65 K HA -0.012 4.308 4.320 -0.000 0.000 0.280 65 K C 1.090 177.552 176.600 -0.229 0.000 0.964 65 K CA 1.309 57.447 56.287 -0.248 0.000 1.014 65 K CB 0.033 32.479 32.500 -0.089 0.000 0.877 65 K HN 0.568 nan 8.250 nan 0.000 0.502 66 G N 3.706 112.349 108.800 -0.262 0.000 2.396 66 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.242 66 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.242 66 G C 1.243 176.073 174.900 -0.117 0.000 1.069 66 G CA 0.583 45.589 45.100 -0.157 0.000 0.633 66 G HN 0.686 nan 8.290 nan 0.000 0.517 67 R N -0.464 119.966 120.500 -0.117 0.000 2.074 67 R HA 0.375 4.715 4.340 -0.000 0.000 0.218 67 R C 0.906 177.348 176.300 0.237 0.000 1.137 67 R CA 0.444 56.564 56.100 0.033 0.000 0.998 67 R CB 0.030 30.337 30.300 0.012 0.000 0.895 67 R HN 0.379 nan 8.270 nan 0.000 0.442 68 F N 1.719 121.574 119.950 -0.159 0.000 2.404 68 F HA 0.250 4.777 4.527 -0.000 0.000 0.339 68 F C 0.485 176.216 175.800 -0.115 0.000 1.105 68 F CA -0.946 56.991 58.000 -0.105 0.000 1.087 68 F CB 1.772 40.753 39.000 -0.033 0.000 1.143 68 F HN -0.010 nan 8.300 nan 0.000 0.491 69 T N 2.056 116.721 114.554 0.186 0.000 2.848 69 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 69 T C -0.739 174.163 174.700 0.338 0.000 0.995 69 T CA -0.732 61.545 62.100 0.295 0.000 0.970 69 T CB 1.821 70.788 68.868 0.165 0.000 0.976 69 T HN 0.572 nan 8.240 nan 0.000 0.441 70 I N 3.087 123.941 120.570 0.473 0.000 2.577 70 I HA 0.662 4.832 4.170 -0.000 0.000 0.300 70 I C -0.129 176.157 176.117 0.282 0.000 0.990 70 I CA 0.044 61.556 61.300 0.352 0.000 1.283 70 I CB 1.200 39.398 38.000 0.329 0.000 1.411 70 I HN 1.099 nan 8.210 nan 0.000 0.515 71 S N 6.030 121.908 115.700 0.298 0.000 2.727 71 S HA 0.708 5.178 4.470 -0.000 0.000 0.278 71 S C -1.219 173.537 174.600 0.260 0.000 1.186 71 S CA -1.137 57.212 58.200 0.249 0.000 0.836 71 S CB 1.816 65.163 63.200 0.245 0.000 1.186 71 S HN 0.859 nan 8.310 nan 0.000 0.499 72 R N -0.132 120.501 120.500 0.222 0.000 2.561 72 R HA 0.623 4.963 4.340 -0.000 0.000 0.266 72 R C -2.629 173.788 176.300 0.195 0.000 1.091 72 R CA -0.532 55.670 56.100 0.171 0.000 0.927 72 R CB 1.251 31.642 30.300 0.152 0.000 1.240 72 R HN 0.621 nan 8.270 nan 0.000 0.449 73 D N 1.598 122.106 120.400 0.181 0.000 2.392 73 D HA 0.253 4.893 4.640 -0.000 0.000 0.228 73 D C 0.329 176.723 176.300 0.156 0.000 1.074 73 D CA -0.588 53.516 54.000 0.174 0.000 0.838 73 D CB 1.195 42.121 40.800 0.211 0.000 1.067 73 D HN 0.495 nan 8.370 nan 0.000 0.511 74 N N 1.718 120.516 118.700 0.165 0.000 2.069 74 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 74 N C 1.496 177.081 175.510 0.124 0.000 1.031 74 N CA 0.767 53.937 53.050 0.200 0.000 0.852 74 N CB -0.172 38.377 38.487 0.104 0.000 1.018 74 N HN 0.308 nan 8.380 nan 0.000 0.423 75 S N 1.297 117.041 115.700 0.073 0.000 2.372 75 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 75 S C 1.717 176.321 174.600 0.007 0.000 1.044 75 S CA 1.551 59.773 58.200 0.038 0.000 1.050 75 S CB -0.147 63.075 63.200 0.036 0.000 0.901 75 S HN 0.587 nan 8.310 nan 0.000 0.447 76 K N 0.191 120.588 120.400 -0.005 0.000 2.379 76 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 76 K C 0.024 176.517 176.600 -0.178 0.000 1.031 76 K CA 0.480 56.732 56.287 -0.059 0.000 1.037 76 K CB -0.037 32.454 32.500 -0.015 0.000 0.824 76 K HN 0.109 nan 8.250 nan 0.000 0.516 77 N N 1.095 119.645 118.700 -0.250 0.000 2.882 77 N HA -0.117 4.623 4.740 -0.000 0.000 0.249 77 N C -1.174 173.672 175.510 -1.106 0.000 1.079 77 N CA 1.521 54.185 53.050 -0.644 0.000 0.800 77 N CB -1.518 36.675 38.487 -0.489 0.000 1.124 77 N HN 0.700 nan 8.380 nan 0.000 0.557 78 T N -2.323 111.766 114.554 -0.775 0.000 2.841 78 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 78 T C -0.164 174.119 174.700 -0.696 0.000 1.000 78 T CA -0.921 60.729 62.100 -0.750 0.000 0.977 78 T CB 2.258 70.794 68.868 -0.553 0.000 0.979 78 T HN 0.160 nan 8.240 nan 0.000 0.446 79 L N 3.122 124.048 121.223 -0.496 0.000 2.379 79 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 79 L C -1.452 175.252 176.870 -0.277 0.000 1.084 79 L CA -0.630 54.089 54.840 -0.203 0.000 0.802 79 L CB 0.608 42.643 42.059 -0.040 0.000 1.175 79 L HN 0.811 nan 8.230 nan 0.000 0.448 80 Y N 3.685 124.202 120.300 0.363 0.000 2.545 80 Y HA 0.639 5.189 4.550 -0.000 0.000 0.348 80 Y C -0.988 175.140 175.900 0.380 0.000 1.002 80 Y CA -1.023 57.286 58.100 0.348 0.000 1.039 80 Y CB 1.845 40.393 38.460 0.148 0.000 1.271 80 Y HN 0.416 nan 8.280 nan 0.000 0.467 81 L N 2.832 124.143 121.223 0.145 0.000 2.377 81 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 81 L C -0.976 175.707 176.870 -0.311 0.000 0.991 81 L CA -0.663 54.001 54.840 -0.292 0.000 0.851 81 L CB 1.481 42.780 42.059 -1.268 0.000 1.218 81 L HN 0.678 nan 8.230 nan 0.000 0.420 82 Q N 4.923 124.623 119.800 -0.166 0.000 2.322 82 Q HA 0.556 4.896 4.340 -0.000 0.000 0.256 82 Q C -1.318 174.474 176.000 -0.346 0.000 0.960 82 Q CA 0.321 55.994 55.803 -0.218 0.000 0.934 82 Q CB 0.983 29.660 28.738 -0.101 0.000 1.200 82 Q HN 0.675 nan 8.270 nan 0.000 0.435 83 M N 4.183 123.456 119.600 -0.546 0.000 2.167 83 M HA 0.461 4.941 4.480 -0.000 0.000 0.333 83 M C -0.844 175.216 176.300 -0.400 0.000 1.030 83 M CA -0.715 54.032 55.300 -0.922 0.000 0.963 83 M CB 1.449 33.200 32.600 -1.414 0.000 1.589 83 M HN 0.582 nan 8.290 nan 0.000 0.431 84 N N 0.251 118.893 118.700 -0.096 0.000 2.457 84 N HA 0.409 5.149 4.740 -0.000 0.000 0.290 84 N C -0.320 175.260 175.510 0.117 0.000 1.232 84 N CA -0.460 52.598 53.050 0.014 0.000 0.852 84 N CB 1.764 40.263 38.487 0.020 0.000 1.313 84 N HN 0.638 nan 8.380 nan 0.000 0.522 85 S N -0.237 115.497 115.700 0.057 0.000 3.486 85 S HA -0.201 4.269 4.470 -0.000 0.000 0.371 85 S C 0.277 174.933 174.600 0.093 0.000 1.001 85 S CA 0.226 58.461 58.200 0.058 0.000 1.164 85 S CB -1.579 61.645 63.200 0.041 0.000 0.911 85 S HN 0.370 nan 8.310 nan 0.000 0.472 86 L N 0.370 121.654 121.223 0.101 0.000 2.506 86 L HA 0.192 4.532 4.340 -0.000 0.000 0.281 86 L C 0.937 177.865 176.870 0.098 0.000 1.228 86 L CA 0.649 55.572 54.840 0.139 0.000 0.850 86 L CB 0.343 42.451 42.059 0.082 0.000 1.110 86 L HN 0.255 nan 8.230 nan 0.000 0.496 87 R N 0.987 121.553 120.500 0.111 0.000 2.778 87 R HA 0.453 4.793 4.340 -0.000 0.000 0.277 87 R C 0.633 176.986 176.300 0.089 0.000 0.977 87 R CA 0.028 56.173 56.100 0.075 0.000 0.950 87 R CB 1.564 31.894 30.300 0.050 0.000 1.165 87 R HN 0.670 nan 8.270 nan 0.000 0.474 88 A N 1.632 124.494 122.820 0.071 0.000 2.070 88 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 88 A C 1.675 179.306 177.584 0.079 0.000 1.159 88 A CA 1.819 53.903 52.037 0.078 0.000 0.656 88 A CB -0.656 18.382 19.000 0.062 0.000 0.800 88 A HN 0.899 nan 8.150 nan 0.000 0.453 89 E N 0.034 120.273 120.200 0.064 0.000 2.153 89 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 89 E C 0.472 177.118 176.600 0.078 0.000 0.988 89 E CA 1.338 57.771 56.400 0.055 0.000 0.811 89 E CB -0.411 29.308 29.700 0.032 0.000 0.746 89 E HN 0.503 nan 8.360 nan 0.000 0.466 90 D N 1.307 121.780 120.400 0.121 0.000 2.378 90 D HA -0.026 4.614 4.640 -0.000 0.000 0.227 90 D C -0.046 176.393 176.300 0.231 0.000 1.012 90 D CA 0.586 54.713 54.000 0.212 0.000 0.905 90 D CB -0.118 40.883 40.800 0.336 0.000 0.895 90 D HN 0.130 nan 8.370 nan 0.000 0.532 91 T N 1.450 116.097 114.554 0.155 0.000 2.831 91 T HA 0.387 4.737 4.350 -0.000 0.000 0.291 91 T C 0.301 175.049 174.700 0.080 0.000 0.981 91 T CA -0.018 62.165 62.100 0.139 0.000 1.174 91 T CB 0.831 69.770 68.868 0.120 0.000 0.929 91 T HN 0.159 nan 8.240 nan 0.000 0.532 92 A N 2.889 125.744 122.820 0.059 0.000 2.549 92 A HA 0.655 4.975 4.320 -0.000 0.000 0.291 92 A C 0.043 177.551 177.584 -0.127 0.000 1.034 92 A CA -1.135 50.835 52.037 -0.111 0.000 0.655 92 A CB 0.577 19.373 19.000 -0.340 0.000 1.299 92 A HN 0.798 nan 8.150 nan 0.000 0.427 93 T N -0.573 113.865 114.554 -0.194 0.000 2.780 93 T HA 0.619 4.969 4.350 -0.000 0.000 0.294 93 T C -0.796 173.627 174.700 -0.461 0.000 0.949 93 T CA 0.088 62.041 62.100 -0.244 0.000 1.074 93 T CB 0.069 68.775 68.868 -0.270 0.000 0.910 93 T HN 0.423 nan 8.240 nan 0.000 0.501 94 Y N 2.190 122.339 120.300 -0.252 0.000 2.328 94 Y HA 0.451 5.001 4.550 -0.000 0.000 0.337 94 Y C -0.298 175.581 175.900 -0.036 0.000 1.008 94 Y CA -1.110 56.946 58.100 -0.074 0.000 1.129 94 Y CB 1.076 39.543 38.460 0.011 0.000 1.185 94 Y HN 0.648 nan 8.280 nan 0.000 0.476 95 Y N 2.386 122.975 120.300 0.480 0.000 2.352 95 Y HA 0.463 5.013 4.550 0.000 0.000 0.339 95 Y C 0.324 176.384 175.900 0.266 0.000 0.992 95 Y CA -1.235 57.092 58.100 0.378 0.000 1.100 95 Y CB 1.082 39.760 38.460 0.363 0.000 1.192 95 Y HN 0.699 nan 8.280 nan 0.000 0.458 96 c N 1.246 119.909 118.600 0.106 0.000 2.364 96 c HA 0.984 5.554 4.570 -0.000 0.000 0.356 96 c C 0.024 173.979 174.090 -0.225 0.000 1.201 96 c CA -0.644 55.415 56.329 -0.450 0.000 2.227 96 c CB 0.137 42.027 42.510 -1.035 0.000 2.387 96 c HN 0.998 nan 8.230 nan 0.000 0.546 97 A N 2.955 125.632 122.820 -0.238 0.000 2.465 97 A HA 0.686 5.006 4.320 -0.000 0.000 0.292 97 A C -0.499 177.109 177.584 0.040 0.000 1.041 97 A CA -0.527 51.375 52.037 -0.226 0.000 0.718 97 A CB 0.820 19.379 19.000 -0.734 0.000 1.266 97 A HN 1.029 nan 8.150 nan 0.000 0.403 98 R N 1.492 121.994 120.500 0.004 0.000 2.491 98 R HA 0.194 4.534 4.340 -0.000 0.000 0.283 98 R C 0.072 176.447 176.300 0.125 0.000 1.072 98 R CA -0.069 56.043 56.100 0.020 0.000 1.048 98 R CB 0.583 30.765 30.300 -0.198 0.000 0.983 98 R HN 0.848 nan 8.270 nan 0.000 0.450 99 E N 1.803 122.106 120.200 0.171 0.000 2.354 99 E HA 0.049 4.399 4.350 -0.000 0.000 0.269 99 E C 0.659 177.206 176.600 -0.088 0.000 1.036 99 E CA -0.002 56.481 56.400 0.138 0.000 0.876 99 E CB 1.167 30.981 29.700 0.190 0.000 1.009 99 E HN 0.847 nan 8.360 nan 0.000 0.416 100 G N 2.636 111.183 108.800 -0.422 0.000 2.402 100 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 100 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 100 G C 0.281 175.007 174.900 -0.290 0.000 1.162 100 G CA 1.087 45.792 45.100 -0.660 0.000 0.777 100 G HN 0.912 nan 8.290 nan 0.000 0.539 101 H N -0.707 118.088 119.070 -0.458 0.000 4.624 101 H HA -0.162 4.394 4.556 -0.000 0.000 0.308 101 H C -1.216 174.024 175.328 -0.147 0.000 0.677 101 H CA 0.530 56.432 56.048 -0.244 0.000 0.838 101 H CB -1.241 28.450 29.762 -0.118 0.000 1.079 101 H HN 0.224 nan 8.280 nan 0.000 0.326 102 N N 3.476 121.809 118.700 -0.611 0.000 2.451 102 N HA 0.098 4.838 4.740 -0.000 0.000 0.264 102 N C -0.657 174.592 175.510 -0.436 0.000 1.167 102 N CA 0.857 53.587 53.050 -0.533 0.000 0.898 102 N CB 0.123 38.273 38.487 -0.561 0.000 1.176 102 N HN 0.689 nan 8.380 nan 0.000 0.507 103 D N -2.536 117.597 120.400 -0.446 0.000 2.970 103 D HA 0.088 4.728 4.640 -0.000 0.000 0.344 103 D C -0.521 175.493 176.300 -0.477 0.000 1.365 103 D CA -0.535 53.139 54.000 -0.543 0.000 0.910 103 D CB -0.009 40.595 40.800 -0.327 0.000 1.445 103 D HN -0.127 nan 8.370 nan 0.000 0.532 104 W N 1.641 122.835 121.300 -0.176 0.000 1.564 104 W HA 0.268 4.928 4.660 -0.000 0.000 0.448 104 W C -0.657 175.620 176.519 -0.404 0.000 0.601 104 W CA -0.292 56.921 57.345 -0.220 0.000 2.326 104 W CB -0.914 28.433 29.460 -0.188 0.000 1.355 104 W HN 0.236 nan 8.180 nan 0.000 0.382 105 Y N -1.253 118.876 120.300 -0.285 0.000 2.650 105 Y HA 0.780 5.330 4.550 -0.000 0.000 0.331 105 Y C -1.106 174.426 175.900 -0.615 0.000 1.082 105 Y CA -2.559 55.224 58.100 -0.528 0.000 1.171 105 Y CB 0.387 38.771 38.460 -0.128 0.000 1.326 105 Y HN -0.129 nan 8.280 nan 0.000 0.513 106 F N 0.992 121.071 119.950 0.215 0.000 2.444 106 F HA 0.320 4.847 4.527 0.000 0.000 0.342 106 F C 0.048 176.022 175.800 0.289 0.000 1.121 106 F CA -0.967 57.046 58.000 0.020 0.000 0.997 106 F CB 1.489 40.211 39.000 -0.464 0.000 1.130 106 F HN 0.646 nan 8.300 nan 0.000 0.454 107 D N 1.282 121.863 120.400 0.301 0.000 2.407 107 D HA 0.172 4.812 4.640 -0.000 0.000 0.208 107 D C -0.266 176.168 176.300 0.225 0.000 1.083 107 D CA 0.251 54.428 54.000 0.294 0.000 0.844 107 D CB 0.612 41.543 40.800 0.218 0.000 0.967 107 D HN 0.318 nan 8.370 nan 0.000 0.506 108 L N 0.235 121.567 121.223 0.182 0.000 2.470 108 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 108 L C -2.051 174.941 176.870 0.203 0.000 0.964 108 L CA -0.634 54.315 54.840 0.180 0.000 0.839 108 L CB 1.678 43.729 42.059 -0.014 0.000 1.276 108 L HN -0.138 nan 8.230 nan 0.000 0.403 109 W N 2.881 124.191 121.300 0.018 0.000 2.671 109 W HA 0.864 5.524 4.660 -0.000 0.000 0.360 109 W C 0.557 177.095 176.519 0.032 0.000 1.128 109 W CA -0.391 56.958 57.345 0.006 0.000 1.184 109 W CB 1.456 30.866 29.460 -0.084 0.000 1.415 109 W HN 0.738 nan 8.180 nan 0.000 0.604 110 G N -0.089 108.901 108.800 0.315 0.000 2.601 110 G HA2 0.373 4.333 3.960 -0.000 0.000 0.317 110 G HA3 0.373 4.333 3.960 -0.000 0.000 0.317 110 G C 0.632 175.723 174.900 0.318 0.000 1.246 110 G CA -0.759 44.491 45.100 0.250 0.000 1.012 110 G HN 0.570 nan 8.290 nan 0.000 0.494 111 R N -0.555 120.094 120.500 0.248 0.000 2.112 111 R HA 0.167 4.507 4.340 -0.000 0.000 0.242 111 R C 1.047 177.592 176.300 0.409 0.000 1.137 111 R CA 1.769 58.020 56.100 0.252 0.000 0.944 111 R CB -0.648 29.748 30.300 0.159 0.000 0.857 111 R HN 1.769 nan 8.270 nan 0.000 0.435 112 G N -0.316 108.695 108.800 0.351 0.000 2.906 112 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 112 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 112 G C -0.514 174.412 174.900 0.044 0.000 1.170 112 G CA -0.340 44.829 45.100 0.116 0.000 0.775 112 G HN 0.544 nan 8.290 nan 0.000 0.630 113 T N -0.836 113.735 114.554 0.028 0.000 2.940 113 T HA 0.739 5.089 4.350 -0.000 0.000 0.288 113 T C -0.107 174.610 174.700 0.028 0.000 1.033 113 T CA -0.849 61.279 62.100 0.047 0.000 1.033 113 T CB 2.275 71.189 68.868 0.075 0.000 1.079 113 T HN 1.604 nan 8.240 nan 0.000 0.496 114 L N 2.209 123.447 121.223 0.024 0.000 2.257 114 L HA 0.642 4.982 4.340 -0.000 0.000 0.290 114 L C -1.078 175.819 176.870 0.045 0.000 1.044 114 L CA -0.460 54.395 54.840 0.025 0.000 0.810 114 L CB 0.699 42.756 42.059 -0.004 0.000 1.193 114 L HN 0.611 nan 8.230 nan 0.000 0.425 115 V N 4.551 124.532 119.914 0.111 0.000 2.378 115 V HA 0.525 4.645 4.120 -0.000 0.000 0.288 115 V C -0.041 176.119 176.094 0.110 0.000 1.016 115 V CA -0.368 61.990 62.300 0.096 0.000 0.840 115 V CB 1.670 33.559 31.823 0.111 0.000 0.994 115 V HN 0.835 nan 8.190 nan 0.000 0.431 116 T N 4.608 119.201 114.554 0.065 0.000 2.792 116 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 116 T C -0.450 174.310 174.700 0.100 0.000 0.990 116 T CA -0.390 61.760 62.100 0.084 0.000 0.960 116 T CB 1.665 70.557 68.868 0.040 0.000 0.939 116 T HN 0.304 nan 8.240 nan 0.000 0.439 117 V N 3.041 123.030 119.914 0.125 0.000 2.357 117 V HA 0.779 4.899 4.120 -0.000 0.000 0.284 117 V C -0.026 176.150 176.094 0.137 0.000 1.018 117 V CA -0.443 61.927 62.300 0.116 0.000 0.841 117 V CB 1.324 33.208 31.823 0.102 0.000 0.991 117 V HN 0.907 nan 8.190 nan 0.000 0.437 118 S N 2.482 118.269 115.700 0.146 0.000 2.535 118 S HA 0.357 4.827 4.470 -0.000 0.000 0.272 118 S C 0.757 175.405 174.600 0.080 0.000 1.149 118 S CA -0.267 58.017 58.200 0.140 0.000 0.888 118 S CB 2.333 65.722 63.200 0.315 0.000 1.110 118 S HN 0.598 nan 8.310 nan 0.000 0.463 119 S N 1.988 117.693 115.700 0.008 0.000 2.423 119 S HA 0.154 4.624 4.470 -0.000 0.000 0.231 119 S C 0.997 175.561 174.600 -0.060 0.000 1.014 119 S CA 0.843 59.031 58.200 -0.020 0.000 0.965 119 S CB -0.339 62.840 63.200 -0.036 0.000 0.785 119 S HN 0.969 nan 8.310 nan 0.000 0.495 120 A N 2.657 125.374 122.820 -0.173 0.000 2.537 120 A HA 0.346 4.666 4.320 -0.000 0.000 0.260 120 A C 0.853 178.378 177.584 -0.098 0.000 1.082 120 A CA -0.137 51.699 52.037 -0.335 0.000 0.765 120 A CB -0.138 18.276 19.000 -0.978 0.000 1.019 120 A HN 0.511 nan 8.150 nan 0.000 0.507 121 S N 2.440 118.124 115.700 -0.027 0.000 2.617 121 S HA 0.403 4.873 4.470 -0.000 0.000 0.255 121 S C 0.675 175.403 174.600 0.212 0.000 1.318 121 S CA 0.258 58.514 58.200 0.094 0.000 0.978 121 S CB 0.335 63.566 63.200 0.052 0.000 0.961 121 S HN 1.376 nan 8.310 nan 0.000 0.582 122 T N -0.539 114.155 114.554 0.233 0.000 2.899 122 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 122 T C -0.649 174.187 174.700 0.227 0.000 1.004 122 T CA -0.593 61.693 62.100 0.309 0.000 1.043 122 T CB 0.245 69.265 68.868 0.252 0.000 1.013 122 T HN 0.778 nan 8.240 nan 0.000 0.518 123 K N 1.582 122.141 120.400 0.265 0.000 2.583 123 K HA 0.435 4.755 4.320 -0.000 0.000 0.260 123 K C -0.429 176.208 176.600 0.061 0.000 0.931 123 K CA -0.698 55.680 56.287 0.152 0.000 0.849 123 K CB 1.429 33.995 32.500 0.111 0.000 1.347 123 K HN 0.924 nan 8.250 nan 0.000 0.425 124 G N 3.495 112.295 108.800 -0.001 0.000 2.448 124 G HA2 0.495 4.455 3.960 -0.000 0.000 0.285 124 G HA3 0.495 4.455 3.960 -0.000 0.000 0.285 124 G C -2.456 172.381 174.900 -0.105 0.000 1.176 124 G CA -0.960 44.054 45.100 -0.144 0.000 0.852 124 G HN 0.346 nan 8.290 nan 0.000 0.530 125 P HA 0.322 nan 4.420 nan 0.000 0.279 125 P C -0.473 176.753 177.300 -0.122 0.000 1.276 125 P CA -0.459 62.603 63.100 -0.062 0.000 0.801 125 P CB 1.369 33.009 31.700 -0.100 0.000 1.127 126 S N -0.856 114.729 115.700 -0.191 0.000 2.578 126 S HA 0.544 5.014 4.470 -0.000 0.000 0.301 126 S C -0.359 173.839 174.600 -0.670 0.000 1.091 126 S CA -0.719 57.246 58.200 -0.391 0.000 1.032 126 S CB 1.302 64.266 63.200 -0.393 0.000 1.064 126 S HN 0.224 nan 8.310 nan 0.000 0.508 127 V N 2.801 122.312 119.914 -0.672 0.000 2.448 127 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 127 V C -1.380 174.378 176.094 -0.561 0.000 1.025 127 V CA -0.576 61.394 62.300 -0.550 0.000 0.859 127 V CB 0.578 32.242 31.823 -0.264 0.000 0.988 127 V HN 0.757 nan 8.190 nan 0.000 0.431 128 F N 5.612 125.581 119.950 0.033 0.000 2.508 128 F HA 0.699 5.226 4.527 0.000 0.000 0.325 128 F C -2.175 173.659 175.800 0.057 0.000 1.090 128 F CA -3.059 54.965 58.000 0.039 0.000 0.945 128 F CB 1.679 40.703 39.000 0.040 0.000 1.156 128 F HN 0.270 nan 8.300 nan 0.000 0.463 129 P HA 0.312 nan 4.420 nan 0.000 0.276 129 P C -1.003 176.405 177.300 0.179 0.000 1.244 129 P CA -0.272 62.940 63.100 0.187 0.000 0.801 129 P CB 1.421 33.212 31.700 0.152 0.000 1.006 130 L N 1.365 122.695 121.223 0.178 0.000 2.353 130 L HA 0.592 4.932 4.340 -0.000 0.000 0.270 130 L C 0.107 177.041 176.870 0.106 0.000 1.003 130 L CA -0.639 54.284 54.840 0.138 0.000 0.862 130 L CB 1.266 43.416 42.059 0.150 0.000 1.221 130 L HN 0.371 nan 8.230 nan 0.000 0.430 131 A N 4.848 127.714 122.820 0.076 0.000 2.331 131 A HA 0.881 5.201 4.320 -0.000 0.000 0.320 131 A C -2.398 175.204 177.584 0.030 0.000 1.138 131 A CA -1.260 50.805 52.037 0.048 0.000 0.790 131 A CB 0.773 19.798 19.000 0.041 0.000 1.206 131 A HN 0.434 nan 8.150 nan 0.000 0.470 132 P HA 0.190 nan 4.420 nan 0.000 0.276 132 P C 0.669 177.972 177.300 0.005 0.000 1.235 132 P CA -0.325 62.786 63.100 0.019 0.000 0.772 132 P CB 0.676 32.392 31.700 0.027 0.000 0.871 133 C N 0.382 119.685 119.300 0.004 0.000 2.509 133 C HA 0.139 4.599 4.460 -0.000 0.000 0.301 133 C C 1.679 176.666 174.990 -0.005 0.000 1.317 133 C CA -0.091 58.923 59.018 -0.006 0.000 1.667 133 C CB -2.028 25.709 27.740 -0.004 0.000 1.717 133 C HN 0.595 nan 8.230 nan 0.000 0.595 134 S N 1.374 117.077 115.700 0.005 0.000 3.110 134 S HA 0.042 4.512 4.470 -0.000 0.000 0.253 134 S C 1.823 176.427 174.600 0.008 0.000 1.074 134 S CA 0.614 58.822 58.200 0.013 0.000 1.201 134 S CB -0.986 62.231 63.200 0.029 0.000 0.889 134 S HN 0.913 nan 8.310 nan 0.000 0.490 135 R N -0.201 120.287 120.500 -0.019 0.000 1.371 135 R HA -0.327 4.013 4.340 -0.000 0.000 0.057 135 R C 1.452 177.728 176.300 -0.041 0.000 0.951 135 R CA 2.656 58.734 56.100 -0.036 0.000 0.463 135 R CB -2.647 27.641 30.300 -0.019 0.000 0.568 135 R HN 0.595 nan 8.270 nan 0.000 0.270 136 S N 0.184 115.889 115.700 0.008 0.000 3.464 136 S HA 0.299 4.769 4.470 -0.000 0.000 0.176 136 S C 0.304 174.974 174.600 0.116 0.000 0.824 136 S CA 0.327 58.550 58.200 0.037 0.000 1.290 136 S CB -0.166 63.053 63.200 0.032 0.000 0.644 136 S HN 1.436 nan 8.310 nan 0.000 0.659 137 T N -0.482 114.135 114.554 0.105 0.000 0.559 137 T HA -0.079 4.271 4.350 -0.000 0.000 0.772 137 T C 0.211 174.991 174.700 0.134 0.000 0.992 137 T CA 1.320 63.488 62.100 0.113 0.000 4.066 137 T CB -2.363 66.566 68.868 0.101 0.000 2.296 137 T HN 2.555 nan 8.240 nan 0.000 0.396 138 S N 1.123 116.860 115.700 0.062 0.000 3.672 138 S HA -0.205 4.265 4.470 -0.000 0.000 0.319 138 S C 0.373 174.989 174.600 0.027 0.000 1.151 138 S CA 2.177 60.399 58.200 0.037 0.000 0.911 138 S CB -1.380 61.846 63.200 0.043 0.000 0.939 138 S HN 1.532 nan 8.310 nan 0.000 0.524 139 E N -0.452 119.758 120.200 0.017 0.000 2.679 139 E HA 0.401 4.751 4.350 -0.000 0.000 0.221 139 E C 0.751 177.345 176.600 -0.010 0.000 0.928 139 E CA 0.985 57.391 56.400 0.009 0.000 1.296 139 E CB 0.584 30.297 29.700 0.022 0.000 1.235 139 E HN 0.745 nan 8.360 nan 0.000 0.622 140 S N -1.383 114.299 115.700 -0.030 0.000 1.646 140 S HA -0.181 4.289 4.470 -0.000 0.000 0.244 140 S C 0.101 174.660 174.600 -0.068 0.000 0.878 140 S CA 1.608 59.781 58.200 -0.045 0.000 1.313 140 S CB -1.223 61.960 63.200 -0.028 0.000 1.591 140 S HN 0.439 nan 8.310 nan 0.000 0.522 141 T N 0.149 114.665 114.554 -0.063 0.000 3.041 141 T HA 0.695 5.045 4.350 -0.000 0.000 0.321 141 T C -1.436 173.223 174.700 -0.067 0.000 1.184 141 T CA 0.460 62.514 62.100 -0.076 0.000 1.050 141 T CB 1.481 70.320 68.868 -0.049 0.000 1.159 141 T HN 1.442 nan 8.240 nan 0.000 0.469 142 A N 3.017 125.777 122.820 -0.100 0.000 2.375 142 A HA 0.877 5.197 4.320 -0.000 0.000 0.291 142 A C 0.147 177.672 177.584 -0.099 0.000 1.160 142 A CA -0.366 51.635 52.037 -0.060 0.000 0.747 142 A CB 0.886 19.875 19.000 -0.018 0.000 1.170 142 A HN 1.396 nan 8.150 nan 0.000 0.458 143 A N 2.038 124.816 122.820 -0.069 0.000 2.302 143 A HA 0.878 5.198 4.320 -0.000 0.000 0.285 143 A C -0.213 177.310 177.584 -0.102 0.000 1.105 143 A CA -0.150 51.825 52.037 -0.104 0.000 0.816 143 A CB 0.277 19.248 19.000 -0.047 0.000 1.067 143 A HN 2.042 nan 8.150 nan 0.000 0.489 144 L N -1.747 119.378 121.223 -0.162 0.000 2.765 144 L HA 1.041 5.381 4.340 -0.000 0.000 0.263 144 L C -0.080 176.750 176.870 -0.067 0.000 1.068 144 L CA 0.013 54.799 54.840 -0.091 0.000 0.903 144 L CB 1.304 43.300 42.059 -0.104 0.000 1.512 144 L HN 1.327 nan 8.230 nan 0.000 0.404 145 G N -1.512 107.372 108.800 0.139 0.000 2.561 145 G HA2 0.581 4.541 3.960 -0.000 0.000 0.310 145 G HA3 0.581 4.541 3.960 -0.000 0.000 0.310 145 G C -1.998 173.195 174.900 0.489 0.000 1.292 145 G CA -0.342 44.987 45.100 0.382 0.000 0.811 145 G HN 0.801 nan 8.290 nan 0.000 0.482 146 c N -0.795 118.075 118.600 0.451 0.000 2.707 146 c HA 0.813 5.383 4.570 -0.000 0.000 0.313 146 c C -0.733 173.472 174.090 0.192 0.000 1.209 146 c CA -0.510 55.953 56.329 0.223 0.000 1.635 146 c CB 1.209 43.738 42.510 0.031 0.000 2.206 146 c HN 0.714 nan 8.230 nan 0.000 0.485 147 L N 3.406 124.720 121.223 0.153 0.000 2.305 147 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 147 L C -0.568 176.332 176.870 0.049 0.000 1.013 147 L CA 0.087 55.020 54.840 0.155 0.000 0.819 147 L CB 1.556 43.764 42.059 0.248 0.000 1.227 147 L HN 0.501 nan 8.230 nan 0.000 0.417 148 V N 5.288 125.247 119.914 0.076 0.000 2.288 148 V HA 0.417 4.537 4.120 -0.000 0.000 0.266 148 V C 0.146 176.336 176.094 0.160 0.000 1.048 148 V CA -0.677 61.644 62.300 0.034 0.000 0.842 148 V CB 0.567 32.408 31.823 0.031 0.000 1.064 148 V HN 0.681 nan 8.190 nan 0.000 0.472 149 K N 2.701 123.145 120.400 0.073 0.000 2.156 149 K HA 0.444 4.764 4.320 -0.000 0.000 0.254 149 K C -0.574 176.121 176.600 0.159 0.000 0.950 149 K CA -0.548 55.837 56.287 0.163 0.000 0.849 149 K CB 0.922 33.571 32.500 0.247 0.000 1.100 149 K HN 0.653 nan 8.250 nan 0.000 0.434 150 D N 2.320 122.798 120.400 0.131 0.000 3.133 150 D HA -0.230 4.410 4.640 -0.000 0.000 0.239 150 D C -1.253 175.114 176.300 0.112 0.000 1.136 150 D CA 1.262 55.304 54.000 0.070 0.000 0.898 150 D CB -1.148 39.692 40.800 0.066 0.000 0.959 150 D HN 0.499 nan 8.370 nan 0.000 0.415 151 Y N -1.115 119.221 120.300 0.061 0.000 2.638 151 Y HA 0.825 5.375 4.550 -0.000 0.000 0.339 151 Y C -1.433 174.643 175.900 0.294 0.000 1.084 151 Y CA -1.800 56.312 58.100 0.020 0.000 1.068 151 Y CB 1.608 39.958 38.460 -0.184 0.000 1.294 151 Y HN -0.006 nan 8.280 nan 0.000 0.480 152 F N 2.441 122.552 119.950 0.268 0.000 2.662 152 F HA 0.535 5.062 4.527 -0.000 0.000 0.319 152 F C -3.103 172.955 175.800 0.430 0.000 1.079 152 F CA -1.378 56.811 58.000 0.316 0.000 1.062 152 F CB 2.042 41.099 39.000 0.096 0.000 1.299 152 F HN 0.487 nan 8.300 nan 0.000 0.487 153 P HA 0.269 nan 4.420 nan 0.000 0.317 153 P C -0.855 176.542 177.300 0.162 0.000 1.301 153 P CA -0.353 62.535 63.100 -0.354 0.000 0.799 153 P CB 1.160 32.498 31.700 -0.603 0.000 1.344 154 E N 0.378 120.562 120.200 -0.027 0.000 2.467 154 E HA 0.032 4.382 4.350 -0.000 0.000 0.264 154 E C -1.764 174.813 176.600 -0.037 0.000 1.020 154 E CA -0.154 56.201 56.400 -0.074 0.000 0.945 154 E CB -0.306 29.202 29.700 -0.320 0.000 0.942 154 E HN 0.369 nan 8.360 nan 0.000 0.449 155 P HA 0.384 nan 4.420 nan 0.000 0.292 155 P C -1.047 176.239 177.300 -0.024 0.000 1.304 155 P CA -0.675 62.416 63.100 -0.016 0.000 0.848 155 P CB 1.185 32.855 31.700 -0.050 0.000 1.260 156 V N 0.092 119.958 119.914 -0.080 0.000 2.569 156 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 156 V C -0.105 175.929 176.094 -0.100 0.000 1.044 156 V CA -0.385 61.809 62.300 -0.176 0.000 0.874 156 V CB 1.812 33.346 31.823 -0.482 0.000 1.002 156 V HN 0.743 nan 8.190 nan 0.000 0.424 157 T N 2.689 117.189 114.554 -0.090 0.000 2.907 157 T HA 0.792 5.142 4.350 -0.000 0.000 0.284 157 T C -0.531 174.121 174.700 -0.079 0.000 1.004 157 T CA -0.721 61.342 62.100 -0.062 0.000 1.063 157 T CB 1.893 70.731 68.868 -0.050 0.000 0.992 157 T HN 0.323 nan 8.240 nan 0.000 0.483 158 V N 2.535 122.416 119.914 -0.055 0.000 2.638 158 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 158 V C -0.043 176.013 176.094 -0.064 0.000 1.052 158 V CA -0.785 61.459 62.300 -0.095 0.000 0.885 158 V CB 1.879 33.663 31.823 -0.066 0.000 0.999 158 V HN 1.261 nan 8.190 nan 0.000 0.424 159 S N 2.818 118.435 115.700 -0.139 0.000 2.634 159 S HA 0.810 5.280 4.470 -0.000 0.000 0.296 159 S C -1.706 172.785 174.600 -0.181 0.000 1.104 159 S CA -0.787 57.383 58.200 -0.050 0.000 0.920 159 S CB 1.873 65.056 63.200 -0.027 0.000 1.111 159 S HN 0.520 nan 8.310 nan 0.000 0.493 160 W N 1.226 122.532 121.300 0.009 0.000 2.411 160 W HA 0.543 5.203 4.660 -0.000 0.000 0.317 160 W C -0.358 176.161 176.519 0.000 0.000 1.030 160 W CA -0.188 57.170 57.345 0.021 0.000 1.239 160 W CB 0.733 30.223 29.460 0.050 0.000 1.304 160 W HN 0.842 nan 8.180 nan 0.000 0.437 161 N N 2.275 121.069 118.700 0.156 0.000 2.726 161 N HA -0.219 4.521 4.740 -0.000 0.000 0.253 161 N C 0.205 175.734 175.510 0.032 0.000 1.059 161 N CA 1.300 54.395 53.050 0.075 0.000 0.701 161 N CB -1.797 36.728 38.487 0.062 0.000 0.899 161 N HN 0.539 nan 8.380 nan 0.000 0.548 162 S N -2.288 113.414 115.700 0.004 0.000 3.350 162 S HA -0.171 4.299 4.470 -0.000 0.000 0.341 162 S C 1.396 176.000 174.600 0.007 0.000 1.176 162 S CA 2.116 60.312 58.200 -0.007 0.000 0.972 162 S CB -1.462 61.732 63.200 -0.009 0.000 0.953 162 S HN 1.862 nan 8.310 nan 0.000 0.565 163 G N -0.830 107.987 108.800 0.029 0.000 2.176 163 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.232 163 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.232 163 G C 0.574 175.501 174.900 0.045 0.000 0.986 163 G CA 0.674 45.797 45.100 0.039 0.000 0.643 163 G HN 1.621 nan 8.290 nan 0.000 0.522 164 A N -0.937 121.909 122.820 0.044 0.000 2.195 164 A HA 0.696 5.016 4.320 -0.000 0.000 0.210 164 A C 0.836 178.438 177.584 0.031 0.000 1.165 164 A CA 1.379 53.432 52.037 0.027 0.000 0.806 164 A CB 0.211 19.216 19.000 0.008 0.000 0.847 164 A HN 1.379 nan 8.150 nan 0.000 0.482 165 L N 0.153 121.417 121.223 0.069 0.000 2.333 165 L HA 0.634 4.974 4.340 -0.000 0.000 0.280 165 L C 0.385 177.307 176.870 0.086 0.000 1.004 165 L CA 0.851 55.730 54.840 0.065 0.000 0.820 165 L CB 1.871 43.976 42.059 0.077 0.000 1.247 165 L HN 0.165 nan 8.230 nan 0.000 0.416 166 T N -1.089 113.488 114.554 0.039 0.000 3.191 166 T HA 0.182 4.532 4.350 -0.000 0.000 0.285 166 T C 0.473 175.173 174.700 -0.001 0.000 0.887 166 T CA 0.212 62.333 62.100 0.034 0.000 0.881 166 T CB -0.212 68.679 68.868 0.037 0.000 1.217 166 T HN 0.482 nan 8.240 nan 0.000 0.591 167 S N 1.289 116.978 115.700 -0.019 0.000 2.411 167 S HA 0.517 4.987 4.470 -0.000 0.000 0.294 167 S C 1.416 175.969 174.600 -0.077 0.000 1.115 167 S CA 0.633 58.815 58.200 -0.030 0.000 1.071 167 S CB -0.239 62.950 63.200 -0.019 0.000 0.967 167 S HN 1.272 nan 8.310 nan 0.000 0.488 168 G N 3.217 111.968 108.800 -0.082 0.000 2.141 168 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 168 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 168 G C 0.039 174.636 174.900 -0.504 0.000 0.982 168 G CA 0.034 45.024 45.100 -0.182 0.000 0.662 168 G HN 0.892 nan 8.290 nan 0.000 0.527 169 V N 2.756 122.464 119.914 -0.344 0.000 2.555 169 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 169 V C 0.247 176.156 176.094 -0.309 0.000 1.044 169 V CA -0.394 61.688 62.300 -0.362 0.000 1.026 169 V CB 1.036 32.795 31.823 -0.107 0.000 0.981 169 V HN 0.398 nan 8.190 nan 0.000 0.480 170 H N 2.107 121.098 119.070 -0.132 0.000 2.727 170 H HA 0.413 4.969 4.556 0.000 0.000 0.330 170 H C -0.391 174.780 175.328 -0.262 0.000 0.986 170 H CA -0.690 55.203 56.048 -0.259 0.000 1.251 170 H CB 1.561 31.067 29.762 -0.427 0.000 1.493 170 H HN 0.501 nan 8.280 nan 0.000 0.515 171 T N 4.856 119.370 114.554 -0.066 0.000 2.770 171 T HA 0.282 4.632 4.350 -0.000 0.000 0.297 171 T C 0.419 175.103 174.700 -0.026 0.000 0.997 171 T CA -0.490 61.629 62.100 0.033 0.000 0.949 171 T CB -0.135 68.797 68.868 0.108 0.000 0.941 171 T HN 0.196 nan 8.240 nan 0.000 0.457 172 F N 4.754 124.784 119.950 0.133 0.000 2.496 172 F HA 0.288 4.815 4.527 -0.000 0.000 0.344 172 F C -1.210 174.645 175.800 0.090 0.000 1.155 172 F CA -1.948 56.115 58.000 0.105 0.000 1.302 172 F CB -0.005 39.058 39.000 0.105 0.000 1.159 172 F HN 0.343 nan 8.300 nan 0.000 0.595 173 P HA 0.071 nan 4.420 nan 0.000 0.266 173 P C -0.923 176.484 177.300 0.179 0.000 1.195 173 P CA -0.304 62.898 63.100 0.170 0.000 0.768 173 P CB 0.385 32.167 31.700 0.137 0.000 0.838 174 A N 3.189 126.085 122.820 0.128 0.000 2.520 174 A HA 0.288 4.608 4.320 -0.000 0.000 0.245 174 A C 0.135 177.809 177.584 0.150 0.000 1.072 174 A CA -0.089 52.029 52.037 0.135 0.000 0.761 174 A CB -0.226 18.776 19.000 0.004 0.000 1.004 174 A HN 0.379 nan 8.150 nan 0.000 0.499 175 V N 4.180 124.203 119.914 0.182 0.000 2.417 175 V HA 0.279 4.399 4.120 -0.000 0.000 0.291 175 V C 0.228 176.454 176.094 0.221 0.000 1.024 175 V CA -0.555 61.851 62.300 0.176 0.000 0.861 175 V CB 1.429 33.313 31.823 0.103 0.000 0.985 175 V HN 0.839 nan 8.190 nan 0.000 0.436 176 L N 5.073 126.438 121.223 0.236 0.000 2.500 176 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 176 L C 0.611 177.475 176.870 -0.011 0.000 1.149 176 L CA 0.292 55.157 54.840 0.043 0.000 0.897 176 L CB 0.483 42.543 42.059 0.001 0.000 1.178 176 L HN 0.723 nan 8.230 nan 0.000 0.473 177 Q N 1.927 121.694 119.800 -0.055 0.000 2.396 177 Q HA 0.066 4.406 4.340 -0.000 0.000 0.221 177 Q C 1.298 177.255 176.000 -0.072 0.000 1.025 177 Q CA 0.369 56.144 55.803 -0.046 0.000 0.946 177 Q CB 1.055 29.767 28.738 -0.043 0.000 1.224 177 Q HN 0.818 nan 8.270 nan 0.000 0.539 178 S N -0.813 114.855 115.700 -0.053 0.000 2.507 178 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 178 S C 1.533 176.086 174.600 -0.079 0.000 0.988 178 S CA 1.033 59.198 58.200 -0.057 0.000 0.944 178 S CB -0.227 62.950 63.200 -0.038 0.000 0.762 178 S HN 0.618 nan 8.310 nan 0.000 0.526 179 S N 0.142 115.787 115.700 -0.091 0.000 2.522 179 S HA 0.393 4.863 4.470 -0.000 0.000 0.227 179 S C 1.709 176.204 174.600 -0.176 0.000 0.986 179 S CA 0.522 58.655 58.200 -0.112 0.000 0.929 179 S CB -0.705 62.438 63.200 -0.094 0.000 0.769 179 S HN 1.466 nan 8.310 nan 0.000 0.529 180 G N 0.481 109.157 108.800 -0.207 0.000 2.175 180 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 180 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 180 G C -0.118 174.509 174.900 -0.455 0.000 0.982 180 G CA 0.144 45.056 45.100 -0.314 0.000 0.641 180 G HN 0.517 nan 8.290 nan 0.000 0.527 181 L N 0.112 121.132 121.223 -0.338 0.000 2.334 181 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 181 L C 0.679 177.363 176.870 -0.310 0.000 1.036 181 L CA -1.492 53.181 54.840 -0.278 0.000 0.807 181 L CB 0.876 42.838 42.059 -0.162 0.000 1.231 181 L HN 0.119 nan 8.230 nan 0.000 0.438 182 Y N 0.170 120.299 120.300 -0.285 0.000 2.326 182 Y HA 0.410 4.960 4.550 -0.000 0.000 0.324 182 Y C 0.640 176.250 175.900 -0.482 0.000 1.291 182 Y CA 0.070 57.879 58.100 -0.485 0.000 1.348 182 Y CB 1.616 39.608 38.460 -0.780 0.000 1.294 182 Y HN 0.463 nan 8.280 nan 0.000 0.525 183 S N 1.171 116.884 115.700 0.021 0.000 2.537 183 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 183 S C -1.930 172.815 174.600 0.242 0.000 1.142 183 S CA -0.684 57.611 58.200 0.159 0.000 0.870 183 S CB 1.040 64.306 63.200 0.110 0.000 1.112 183 S HN 0.513 nan 8.310 nan 0.000 0.466 184 L N -0.057 121.336 121.223 0.284 0.000 2.671 184 L HA 0.870 5.210 4.340 -0.000 0.000 0.259 184 L C -0.699 176.305 176.870 0.224 0.000 1.021 184 L CA -0.566 54.420 54.840 0.244 0.000 0.871 184 L CB 1.289 43.515 42.059 0.279 0.000 1.472 184 L HN 0.436 nan 8.230 nan 0.000 0.410 185 S N -0.059 115.795 115.700 0.257 0.000 2.503 185 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 185 S C -0.904 173.950 174.600 0.423 0.000 1.087 185 S CA -0.388 57.987 58.200 0.292 0.000 1.042 185 S CB 1.465 64.801 63.200 0.226 0.000 1.043 185 S HN 0.948 nan 8.310 nan 0.000 0.489 186 S N 2.784 118.711 115.700 0.378 0.000 2.478 186 S HA 0.722 5.192 4.470 -0.000 0.000 0.312 186 S C -0.598 174.290 174.600 0.480 0.000 1.094 186 S CA -0.619 57.846 58.200 0.442 0.000 1.081 186 S CB 0.289 63.774 63.200 0.475 0.000 1.007 186 S HN 0.701 nan 8.310 nan 0.000 0.475 187 V N 2.546 122.635 119.914 0.291 0.000 2.919 187 V HA 0.966 5.086 4.120 -0.000 0.000 0.316 187 V C -0.441 175.485 176.094 -0.280 0.000 1.077 187 V CA -0.826 61.518 62.300 0.073 0.000 0.977 187 V CB 1.507 33.421 31.823 0.152 0.000 1.039 187 V HN 0.792 nan 8.190 nan 0.000 0.441 188 V N 2.727 122.365 119.914 -0.461 0.000 2.610 188 V HA 0.668 4.788 4.120 -0.000 0.000 0.298 188 V C -0.111 175.720 176.094 -0.437 0.000 1.067 188 V CA 0.542 62.480 62.300 -0.603 0.000 0.894 188 V CB 2.080 33.312 31.823 -0.985 0.000 1.015 188 V HN 1.410 nan 8.190 nan 0.000 0.432 189 T N 4.399 118.747 114.554 -0.343 0.000 2.738 189 T HA 0.681 5.031 4.350 -0.000 0.000 0.298 189 T C -0.329 174.254 174.700 -0.195 0.000 0.962 189 T CA -0.178 61.788 62.100 -0.222 0.000 0.972 189 T CB 0.928 69.712 68.868 -0.140 0.000 0.928 189 T HN 1.592 nan 8.240 nan 0.000 0.474 190 V N 1.100 120.891 119.914 -0.206 0.000 2.604 190 V HA 0.790 4.910 4.120 -0.000 0.000 0.305 190 V C -2.930 173.057 176.094 -0.179 0.000 1.043 190 V CA -3.171 59.025 62.300 -0.173 0.000 0.888 190 V CB 1.859 33.571 31.823 -0.185 0.000 0.995 190 V HN 0.610 nan 8.190 nan 0.000 0.429 191 P HA 0.163 nan 4.420 nan 0.000 0.267 191 P C 0.971 178.075 177.300 -0.328 0.000 1.200 191 P CA 0.286 63.277 63.100 -0.182 0.000 0.772 191 P CB 0.877 32.500 31.700 -0.128 0.000 0.855 192 S N 2.403 117.874 115.700 -0.380 0.000 2.389 192 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 192 S C 2.006 175.989 174.600 -1.027 0.000 1.048 192 S CA 2.435 60.182 58.200 -0.756 0.000 1.117 192 S CB -1.476 61.501 63.200 -0.372 0.000 1.020 192 S HN 0.759 nan 8.310 nan 0.000 0.430 193 S N 3.010 118.433 115.700 -0.462 0.000 2.441 193 S HA -0.177 4.293 4.470 -0.000 0.000 0.242 193 S C 1.167 175.657 174.600 -0.183 0.000 1.018 193 S CA 1.216 59.267 58.200 -0.249 0.000 0.988 193 S CB -0.817 62.315 63.200 -0.113 0.000 0.778 193 S HN 0.482 nan 8.310 nan 0.000 0.498 194 N N 1.174 119.732 118.700 -0.237 0.000 2.666 194 N HA 0.066 4.806 4.740 -0.000 0.000 0.194 194 N C 0.530 176.085 175.510 0.075 0.000 1.220 194 N CA 0.384 53.396 53.050 -0.064 0.000 0.928 194 N CB -0.638 37.835 38.487 -0.023 0.000 0.997 194 N HN 0.367 nan 8.380 nan 0.000 0.447 195 F N 1.538 121.521 119.950 0.055 0.000 1.978 195 F HA 0.010 4.538 4.527 0.001 0.000 0.296 195 F C 2.731 178.570 175.800 0.066 0.000 1.251 195 F CA 1.060 59.094 58.000 0.056 0.000 1.166 195 F CB -1.267 37.750 39.000 0.029 0.000 0.965 195 F HN 0.101 nan 8.300 nan 0.000 0.498 196 G N -1.292 107.676 108.800 0.280 0.000 2.562 196 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.223 196 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.223 196 G C 1.656 176.627 174.900 0.118 0.000 1.102 196 G CA 1.838 47.028 45.100 0.149 0.000 0.742 196 G HN 0.502 nan 8.290 nan 0.000 0.587 197 T N -0.031 114.595 114.554 0.120 0.000 2.613 197 T HA 0.018 4.368 4.350 -0.000 0.000 0.248 197 T C 1.333 176.075 174.700 0.071 0.000 1.107 197 T CA 1.265 63.413 62.100 0.079 0.000 1.238 197 T CB -0.218 68.684 68.868 0.057 0.000 0.899 197 T HN 0.408 nan 8.240 nan 0.000 0.400 198 Q N 1.361 121.205 119.800 0.074 0.000 2.199 198 Q HA 0.492 4.832 4.340 -0.000 0.000 0.232 198 Q C -0.000 176.021 176.000 0.036 0.000 0.969 198 Q CA -0.612 55.188 55.803 -0.005 0.000 0.925 198 Q CB 1.088 29.745 28.738 -0.133 0.000 1.198 198 Q HN 0.659 nan 8.270 nan 0.000 0.494 199 T N -2.307 112.195 114.554 -0.087 0.000 2.927 199 T HA 0.664 5.014 4.350 -0.000 0.000 0.286 199 T C -1.061 173.504 174.700 -0.224 0.000 1.040 199 T CA -0.668 61.448 62.100 0.027 0.000 1.010 199 T CB 0.708 69.615 68.868 0.065 0.000 1.177 199 T HN 0.449 nan 8.240 nan 0.000 0.546 200 Y N 0.196 120.591 120.300 0.159 0.000 2.361 200 Y HA 0.575 5.125 4.550 -0.000 0.000 0.328 200 Y C 0.458 176.576 175.900 0.364 0.000 1.044 200 Y CA -0.874 57.391 58.100 0.275 0.000 1.085 200 Y CB 2.193 40.780 38.460 0.213 0.000 1.194 200 Y HN 1.102 nan 8.280 nan 0.000 0.438 201 T N -1.075 113.745 114.554 0.444 0.000 2.930 201 T HA 0.745 5.095 4.350 -0.000 0.000 0.290 201 T C -0.834 173.686 174.700 -0.300 0.000 1.052 201 T CA -0.754 61.428 62.100 0.136 0.000 1.017 201 T CB 1.199 70.087 68.868 0.033 0.000 1.137 201 T HN 0.620 nan 8.240 nan 0.000 0.511 202 c N 2.645 120.910 118.600 -0.559 0.000 2.281 202 c HA 0.571 5.141 4.570 -0.000 0.000 0.325 202 c C 0.122 173.948 174.090 -0.441 0.000 1.282 202 c CA -1.034 54.776 56.329 -0.864 0.000 1.640 202 c CB -0.779 41.275 42.510 -0.760 0.000 2.288 202 c HN 0.945 nan 8.230 nan 0.000 0.507 203 N N 1.546 120.013 118.700 -0.388 0.000 2.500 203 N HA 0.450 5.190 4.740 -0.000 0.000 0.236 203 N C -0.781 174.599 175.510 -0.216 0.000 1.022 203 N CA -0.289 52.625 53.050 -0.226 0.000 0.935 203 N CB 0.880 39.278 38.487 -0.149 0.000 1.147 203 N HN 0.460 nan 8.380 nan 0.000 0.512 204 V N 1.620 121.418 119.914 -0.193 0.000 2.472 204 V HA 0.357 4.477 4.120 -0.000 0.000 0.290 204 V C -0.343 175.677 176.094 -0.123 0.000 1.037 204 V CA -0.469 61.728 62.300 -0.172 0.000 0.908 204 V CB 1.629 33.340 31.823 -0.187 0.000 0.985 204 V HN 0.607 nan 8.190 nan 0.000 0.454 205 D N 1.178 121.512 120.400 -0.109 0.000 2.788 205 D HA 0.437 5.077 4.640 -0.000 0.000 0.247 205 D C -1.101 175.168 176.300 -0.052 0.000 1.236 205 D CA -0.316 53.640 54.000 -0.074 0.000 0.898 205 D CB 1.290 42.045 40.800 -0.074 0.000 1.401 205 D HN 0.708 nan 8.370 nan 0.000 0.549 206 H N 1.861 120.851 119.070 -0.134 0.000 2.791 206 H HA 0.302 4.858 4.556 0.000 0.000 0.272 206 H C 0.506 175.792 175.328 -0.071 0.000 1.188 206 H CA -0.473 55.497 56.048 -0.130 0.000 1.436 206 H CB 0.714 30.391 29.762 -0.141 0.000 1.467 206 H HN 0.146 nan 8.280 nan 0.000 0.500 207 K N 3.241 123.472 120.400 -0.280 0.000 2.103 207 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 207 K C -0.925 175.529 176.600 -0.243 0.000 1.048 207 K CA 1.445 57.608 56.287 -0.207 0.000 0.930 207 K CB -0.518 31.888 32.500 -0.156 0.000 0.716 207 K HN 0.500 nan 8.250 nan 0.000 0.444 208 P HA -0.071 nan 4.420 nan 0.000 0.225 208 P C -0.132 177.136 177.300 -0.053 0.000 1.148 208 P CA 1.107 64.060 63.100 -0.246 0.000 0.779 208 P CB 0.273 31.805 31.700 -0.280 0.000 0.780 209 S N -2.421 113.310 115.700 0.051 0.000 2.901 209 S HA 0.251 4.721 4.470 -0.000 0.000 0.248 209 S C 0.369 175.042 174.600 0.121 0.000 1.021 209 S CA -0.560 57.745 58.200 0.176 0.000 1.090 209 S CB -1.190 62.193 63.200 0.305 0.000 1.039 209 S HN -0.108 nan 8.310 nan 0.000 0.514 210 N N 1.380 120.109 118.700 0.048 0.000 2.710 210 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 210 N C -0.833 174.696 175.510 0.032 0.000 1.059 210 N CA 1.245 54.310 53.050 0.024 0.000 0.720 210 N CB -1.635 36.862 38.487 0.017 0.000 0.983 210 N HN 0.660 nan 8.380 nan 0.000 0.544 211 T N 1.422 116.013 114.554 0.062 0.000 2.749 211 T HA 0.315 4.665 4.350 -0.000 0.000 0.295 211 T C 0.189 174.888 174.700 -0.002 0.000 0.936 211 T CA -0.322 61.800 62.100 0.037 0.000 1.060 211 T CB 0.623 69.529 68.868 0.063 0.000 0.904 211 T HN 0.217 nan 8.240 nan 0.000 0.500 212 K N 2.303 122.690 120.400 -0.023 0.000 2.640 212 K HA 0.655 4.975 4.320 -0.000 0.000 0.245 212 K C -1.521 175.048 176.600 -0.051 0.000 0.962 212 K CA -0.870 55.392 56.287 -0.041 0.000 0.896 212 K CB 1.472 33.951 32.500 -0.036 0.000 1.147 212 K HN 0.235 nan 8.250 nan 0.000 0.445 213 V N 2.018 121.887 119.914 -0.074 0.000 2.656 213 V HA 0.310 4.430 4.120 -0.000 0.000 0.307 213 V C -0.941 175.092 176.094 -0.101 0.000 1.051 213 V CA -0.742 61.508 62.300 -0.082 0.000 0.893 213 V CB 2.019 33.782 31.823 -0.100 0.000 0.999 213 V HN 0.742 nan 8.190 nan 0.000 0.426 214 D N 3.581 123.930 120.400 -0.084 0.000 2.446 214 D HA 0.325 4.965 4.640 -0.000 0.000 0.251 214 D C -0.525 175.730 176.300 -0.075 0.000 1.137 214 D CA -0.505 53.441 54.000 -0.090 0.000 0.890 214 D CB 1.998 42.761 40.800 -0.062 0.000 1.071 214 D HN 0.318 nan 8.370 nan 0.000 0.528 215 K N 1.151 121.489 120.400 -0.104 0.000 2.316 215 K HA 0.240 4.560 4.320 -0.000 0.000 0.267 215 K C -0.603 175.982 176.600 -0.025 0.000 1.025 215 K CA -0.550 55.700 56.287 -0.061 0.000 0.896 215 K CB 1.166 33.622 32.500 -0.074 0.000 1.124 215 K HN 0.140 nan 8.250 nan 0.000 0.451 216 T N 3.686 118.258 114.554 0.029 0.000 2.727 216 T HA 0.269 4.619 4.350 -0.000 0.000 0.298 216 T C -0.520 174.255 174.700 0.125 0.000 0.942 216 T CA -0.666 61.487 62.100 0.088 0.000 0.997 216 T CB 0.171 69.083 68.868 0.074 0.000 0.917 216 T HN 0.253 nan 8.240 nan 0.000 0.487 217 V N 6.999 127.031 119.914 0.197 0.000 2.421 217 V HA 0.178 4.298 4.120 -0.000 0.000 0.271 217 V C 0.792 176.977 176.094 0.152 0.000 1.031 217 V CA -0.477 61.938 62.300 0.192 0.000 1.032 217 V CB 0.050 32.034 31.823 0.269 0.000 1.009 217 V HN 0.823 nan 8.190 nan 0.000 0.477 218 E N 5.188 125.451 120.200 0.105 0.000 2.408 218 E HA 0.225 4.575 4.350 -0.000 0.000 0.259 218 E C 0.748 177.379 176.600 0.051 0.000 1.110 218 E CA -0.199 56.244 56.400 0.072 0.000 0.929 218 E CB 0.660 30.390 29.700 0.049 0.000 0.971 218 E HN 0.769 nan 8.360 nan 0.000 0.438 219 R N -0.462 120.048 120.500 0.018 0.000 2.468 219 R HA 0.412 4.752 4.340 -0.000 0.000 0.352 219 R C 0.101 176.332 176.300 -0.115 0.000 0.858 219 R CA -0.352 55.728 56.100 -0.034 0.000 1.108 219 R CB 0.609 30.909 30.300 -0.001 0.000 1.741 219 R HN 0.263 nan 8.270 nan 0.000 0.504 220 K N 0.000 120.354 120.400 -0.077 0.000 2.780 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 220 K CB 0.000 32.415 32.500 -0.141 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543