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 3n4k_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMLNIVLFE PEIPPNTGNI IRLCANTGCQ LHLIKPLGFT WDDKRLRRAG DATA SEQUENCE LDYHEFADIK HHHDYQAFLD SEKLDSTQPA RLFALTTKGT PAHSAVSYQA DATA SEQUENCE NDYLLFGPET RGLPAYILDA LPAQQKIRIP MQADSRSMNL SNAVSVVVYE DATA SEQUENCE AWRQLGYPGA LLK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.505 175.510 -0.008 0.000 1.280 -1 N CA 0.000 53.055 53.050 0.008 0.000 0.885 -1 N CB 0.000 38.497 38.487 0.017 0.000 1.341 0 A N 3.023 125.832 122.820 -0.019 0.000 2.492 0 A HA 0.142 4.463 4.320 0.001 0.000 0.254 0 A C 1.735 179.280 177.584 -0.066 0.000 1.091 0 A CA -0.056 51.951 52.037 -0.049 0.000 0.768 0 A CB -0.006 18.968 19.000 -0.042 0.000 1.028 0 A HN 0.799 nan 8.150 nan 0.000 0.498 1 M N 2.025 121.562 119.600 -0.105 0.000 2.065 1 M HA -0.016 4.464 4.480 0.001 0.000 0.259 1 M C -0.123 176.108 176.300 -0.114 0.000 1.069 1 M CA 2.016 57.243 55.300 -0.120 0.000 1.110 1 M CB -0.634 31.804 32.600 -0.271 0.000 1.328 1 M HN 0.663 nan 8.290 nan 0.000 0.405 2 L N -0.226 120.911 121.223 -0.143 0.000 2.415 2 L HA 0.372 4.713 4.340 0.001 0.000 0.256 2 L C -0.617 176.190 176.870 -0.104 0.000 1.010 2 L CA -0.879 53.892 54.840 -0.116 0.000 0.826 2 L CB 1.964 43.957 42.059 -0.110 0.000 1.405 2 L HN 0.011 nan 8.230 nan 0.000 0.410 3 N N 2.405 121.018 118.700 -0.145 0.000 2.485 3 N HA 0.384 5.124 4.740 0.001 0.000 0.243 3 N C -1.090 174.484 175.510 0.107 0.000 0.987 3 N CA -0.444 52.573 53.050 -0.055 0.000 0.940 3 N CB 1.750 39.918 38.487 -0.532 0.000 1.122 3 N HN 0.281 nan 8.380 nan 0.000 0.509 4 I N 2.927 123.619 120.570 0.203 0.000 2.315 4 I HA 0.267 4.438 4.170 0.001 0.000 0.291 4 I C 0.128 176.415 176.117 0.283 0.000 1.006 4 I CA -0.738 60.707 61.300 0.242 0.000 1.265 4 I CB 1.146 39.218 38.000 0.119 0.000 1.387 4 I HN 0.046 nan 8.210 nan 0.000 0.475 5 V N 7.644 127.732 119.914 0.290 0.000 2.376 5 V HA 0.430 4.551 4.120 0.001 0.000 0.287 5 V C 0.021 176.242 176.094 0.211 0.000 1.015 5 V CA -0.631 61.757 62.300 0.146 0.000 0.834 5 V CB 1.844 33.565 31.823 -0.171 0.000 1.001 5 V HN 0.407 nan 8.190 nan 0.000 0.428 6 L N 5.082 126.399 121.223 0.156 0.000 2.272 6 L HA 0.531 4.871 4.340 0.001 0.000 0.289 6 L C -0.592 176.366 176.870 0.147 0.000 1.032 6 L CA -0.346 54.597 54.840 0.173 0.000 0.810 6 L CB 1.390 43.517 42.059 0.114 0.000 1.205 6 L HN 0.561 nan 8.230 nan 0.000 0.422 7 F N 3.834 123.800 119.950 0.026 0.000 2.404 7 F HA 0.179 4.707 4.527 0.000 0.000 0.358 7 F C 0.900 176.704 175.800 0.006 0.000 1.120 7 F CA -0.279 57.714 58.000 -0.012 0.000 1.144 7 F CB 0.176 39.137 39.000 -0.065 0.000 1.133 7 F HN 0.633 nan 8.300 nan 0.000 0.495 8 E N 4.306 124.242 120.200 -0.440 0.000 2.269 8 E HA -0.205 4.146 4.350 0.001 0.000 0.223 8 E C -2.324 174.235 176.600 -0.069 0.000 1.244 8 E CA -0.148 56.061 56.400 -0.319 0.000 0.713 8 E CB -1.491 27.948 29.700 -0.435 0.000 1.178 8 E HN 0.328 nan 8.360 nan 0.000 0.370 9 P HA -0.058 nan 4.420 nan 0.000 0.269 9 P C 0.074 177.497 177.300 0.205 0.000 1.209 9 P CA 0.546 63.730 63.100 0.140 0.000 0.776 9 P CB 0.775 32.607 31.700 0.219 0.000 0.876 10 E N 0.977 121.322 120.200 0.242 0.000 2.256 10 E HA 0.135 4.485 4.350 0.001 0.000 0.198 10 E C 0.232 177.029 176.600 0.328 0.000 0.908 10 E CA 0.229 56.777 56.400 0.247 0.000 0.915 10 E CB 0.225 30.004 29.700 0.133 0.000 0.890 10 E HN 0.342 nan 8.360 nan 0.000 0.484 11 I N 2.853 123.530 120.570 0.178 0.000 2.307 11 I HA 0.139 4.310 4.170 0.001 0.000 0.289 11 I C -1.911 174.065 176.117 -0.234 0.000 1.021 11 I CA -2.569 58.731 61.300 -0.000 0.000 1.224 11 I CB 0.756 38.753 38.000 -0.004 0.000 1.376 11 I HN -0.169 nan 8.210 nan 0.000 0.470 12 P HA -0.090 nan 4.420 nan 0.000 0.215 12 P C -1.255 175.778 177.300 -0.446 0.000 1.157 12 P CA 1.700 64.275 63.100 -0.875 0.000 0.874 12 P CB -0.816 30.448 31.700 -0.725 0.000 0.790 13 P HA -0.135 nan 4.420 nan 0.000 0.218 13 P C 1.248 178.472 177.300 -0.126 0.000 1.149 13 P CA 1.339 64.337 63.100 -0.170 0.000 0.817 13 P CB -0.509 31.119 31.700 -0.119 0.000 0.785 14 N N -0.669 117.967 118.700 -0.107 0.000 2.069 14 N HA -0.099 4.642 4.740 0.001 0.000 0.191 14 N C 1.769 177.248 175.510 -0.051 0.000 1.031 14 N CA 1.564 54.575 53.050 -0.064 0.000 0.852 14 N CB -1.215 37.252 38.487 -0.033 0.000 1.018 14 N HN 0.136 nan 8.380 nan 0.000 0.423 15 T N 0.091 114.619 114.554 -0.044 0.000 2.821 15 T HA -0.035 4.315 4.350 0.001 0.000 0.267 15 T C 1.866 176.571 174.700 0.008 0.000 1.046 15 T CA 1.283 63.407 62.100 0.041 0.000 1.139 15 T CB -0.584 68.409 68.868 0.209 0.000 0.871 15 T HN 0.396 nan 8.240 nan 0.000 0.454 16 G N 2.163 110.919 108.800 -0.074 0.000 2.421 16 G HA2 -0.261 3.699 3.960 0.001 0.000 0.216 16 G HA3 -0.261 3.699 3.960 0.001 0.000 0.216 16 G C 1.642 176.517 174.900 -0.042 0.000 1.171 16 G CA 0.705 45.761 45.100 -0.074 0.000 0.775 16 G HN 0.396 nan 8.290 nan 0.000 0.543 17 N N 0.784 119.454 118.700 -0.050 0.000 2.104 17 N HA -0.073 4.668 4.740 0.001 0.000 0.190 17 N C 2.182 177.676 175.510 -0.027 0.000 1.024 17 N CA 0.920 53.949 53.050 -0.036 0.000 0.853 17 N CB -0.300 38.163 38.487 -0.041 0.000 1.008 17 N HN 0.384 nan 8.380 nan 0.000 0.424 18 I N 0.694 121.244 120.570 -0.033 0.000 2.315 18 I HA -0.156 4.014 4.170 0.001 0.000 0.248 18 I C 1.970 178.077 176.117 -0.016 0.000 1.117 18 I CA 0.587 61.862 61.300 -0.043 0.000 1.404 18 I CB -0.125 37.833 38.000 -0.069 0.000 1.071 18 I HN 0.026 nan 8.210 nan 0.000 0.419 19 I N 0.472 121.052 120.570 0.017 0.000 2.163 19 I HA -0.321 3.849 4.170 0.001 0.000 0.243 19 I C 2.772 178.895 176.117 0.010 0.000 1.085 19 I CA 1.243 62.567 61.300 0.040 0.000 1.347 19 I CB -0.332 37.724 38.000 0.093 0.000 1.044 19 I HN 0.194 nan 8.210 nan 0.000 0.408 20 R N 1.458 121.961 120.500 0.004 0.000 2.083 20 R HA -0.203 4.138 4.340 0.001 0.000 0.237 20 R C 2.146 178.451 176.300 0.008 0.000 1.137 20 R CA 1.754 57.855 56.100 0.003 0.000 0.951 20 R CB -1.044 29.258 30.300 0.004 0.000 0.851 20 R HN 0.301 nan 8.270 nan 0.000 0.434 21 L N -0.075 121.152 121.223 0.006 0.000 2.012 21 L HA -0.191 4.150 4.340 0.001 0.000 0.210 21 L C 2.134 178.977 176.870 -0.045 0.000 1.073 21 L CA 2.048 56.898 54.840 0.016 0.000 0.748 21 L CB -0.880 41.188 42.059 0.014 0.000 0.891 21 L HN 0.335 nan 8.230 nan 0.000 0.431 22 C N -0.389 118.874 119.300 -0.062 0.000 2.440 22 C HA -0.041 4.419 4.460 0.001 0.000 0.278 22 C C 3.013 177.945 174.990 -0.097 0.000 1.295 22 C CA 0.557 59.514 59.018 -0.100 0.000 1.738 22 C CB -1.603 26.097 27.740 -0.068 0.000 1.987 22 C HN 0.739 nan 8.230 nan 0.000 0.492 23 A N 1.225 124.017 122.820 -0.047 0.000 1.930 23 A HA -0.155 4.165 4.320 0.001 0.000 0.217 23 A C 1.828 179.408 177.584 -0.008 0.000 1.175 23 A CA 1.738 53.766 52.037 -0.015 0.000 0.627 23 A CB -0.519 18.478 19.000 -0.005 0.000 0.815 23 A HN 0.630 nan 8.150 nan 0.000 0.443 24 N N -0.334 118.360 118.700 -0.010 0.000 2.396 24 N HA -0.080 4.660 4.740 0.001 0.000 0.180 24 N C 1.478 176.939 175.510 -0.080 0.000 1.028 24 N CA 1.804 54.867 53.050 0.021 0.000 0.893 24 N CB -0.244 38.296 38.487 0.088 0.000 0.967 24 N HN 0.710 nan 8.380 nan 0.000 0.440 25 T N -4.948 109.429 114.554 -0.296 0.000 3.044 25 T HA 0.365 4.716 4.350 0.001 0.000 0.260 25 T C 1.169 175.441 174.700 -0.714 0.000 1.019 25 T CA 0.326 61.937 62.100 -0.815 0.000 0.921 25 T CB 0.562 68.832 68.868 -0.997 0.000 1.053 25 T HN 0.164 nan 8.240 nan 0.000 0.533 26 G N 0.824 109.419 108.800 -0.341 0.000 2.137 26 G HA2 -0.237 3.723 3.960 0.001 0.000 0.237 26 G HA3 -0.237 3.723 3.960 0.001 0.000 0.237 26 G C 0.162 174.926 174.900 -0.226 0.000 1.002 26 G CA -0.214 44.746 45.100 -0.234 0.000 0.702 26 G HN 0.737 nan 8.290 nan 0.000 0.515 27 C N -0.004 119.155 119.300 -0.235 0.000 2.398 27 C HA 0.688 5.149 4.460 0.001 0.000 0.364 27 C C 0.716 175.648 174.990 -0.096 0.000 1.219 27 C CA -0.531 58.386 59.018 -0.168 0.000 2.312 27 C CB 1.452 29.088 27.740 -0.172 0.000 2.428 27 C HN 0.689 nan 8.230 nan 0.000 0.564 28 Q N 1.724 121.490 119.800 -0.057 0.000 2.296 28 Q HA 0.565 4.906 4.340 0.001 0.000 0.257 28 Q C -0.958 175.035 176.000 -0.013 0.000 0.942 28 Q CA -0.146 55.624 55.803 -0.054 0.000 0.939 28 Q CB 0.782 29.500 28.738 -0.033 0.000 1.198 28 Q HN 0.631 nan 8.270 nan 0.000 0.429 29 L N 5.260 126.439 121.223 -0.073 0.000 2.312 29 L HA 0.418 4.758 4.340 0.001 0.000 0.281 29 L C -1.107 175.672 176.870 -0.151 0.000 1.070 29 L CA 0.144 54.970 54.840 -0.024 0.000 0.805 29 L CB 0.802 42.844 42.059 -0.029 0.000 1.174 29 L HN 0.753 nan 8.230 nan 0.000 0.434 30 H N 6.245 125.333 119.070 0.030 0.000 2.529 30 H HA 0.462 5.018 4.556 0.001 0.000 0.348 30 H C -1.091 174.227 175.328 -0.016 0.000 1.079 30 H CA -0.749 55.337 56.048 0.062 0.000 1.198 30 H CB 1.822 31.740 29.762 0.260 0.000 1.521 30 H HN 0.488 nan 8.280 nan 0.000 0.514 31 L N 4.644 125.852 121.223 -0.024 0.000 2.333 31 L HA 0.438 4.779 4.340 0.001 0.000 0.280 31 L C -0.106 176.772 176.870 0.012 0.000 1.004 31 L CA -0.634 54.166 54.840 -0.066 0.000 0.820 31 L CB 1.858 43.773 42.059 -0.241 0.000 1.247 31 L HN 0.421 nan 8.230 nan 0.000 0.416 32 I N 3.519 124.088 120.570 -0.002 0.000 2.304 32 I HA 0.256 4.426 4.170 0.001 0.000 0.291 32 I C 0.271 176.269 176.117 -0.198 0.000 1.018 32 I CA -0.599 60.683 61.300 -0.029 0.000 1.260 32 I CB 1.055 39.053 38.000 -0.003 0.000 1.390 32 I HN 0.548 nan 8.210 nan 0.000 0.475 33 K N 7.139 127.440 120.400 -0.165 0.000 2.219 33 K HA 0.270 4.591 4.320 0.001 0.000 0.258 33 K C -2.267 174.141 176.600 -0.320 0.000 1.008 33 K CA -1.332 54.810 56.287 -0.240 0.000 0.928 33 K CB 0.154 32.528 32.500 -0.211 0.000 0.983 33 K HN 0.316 nan 8.250 nan 0.000 0.484 34 P HA 0.094 nan 4.420 nan 0.000 0.276 34 P C -0.510 176.638 177.300 -0.253 0.000 1.230 34 P CA -0.034 62.923 63.100 -0.239 0.000 0.776 34 P CB 0.501 32.093 31.700 -0.179 0.000 0.888 35 L N 1.768 122.824 121.223 -0.280 0.000 2.453 35 L HA 0.322 4.663 4.340 0.001 0.000 0.261 35 L C 1.997 178.688 176.870 -0.298 0.000 1.179 35 L CA -0.197 54.412 54.840 -0.384 0.000 0.813 35 L CB -0.019 41.630 42.059 -0.683 0.000 1.110 35 L HN 0.487 nan 8.230 nan 0.000 0.466 36 G N 1.096 109.766 108.800 -0.218 0.000 3.088 36 G HA2 0.205 4.165 3.960 0.001 0.000 0.212 36 G HA3 0.205 4.165 3.960 0.001 0.000 0.212 36 G C -0.069 174.897 174.900 0.109 0.000 1.173 36 G CA 0.021 45.117 45.100 -0.007 0.000 0.779 36 G HN 0.502 nan 8.290 nan 0.000 0.540 37 F N -1.421 118.552 119.950 0.038 0.000 2.643 37 F HA 0.701 5.229 4.527 0.002 0.000 0.314 37 F C -0.159 175.681 175.800 0.068 0.000 1.096 37 F CA -1.513 56.512 58.000 0.040 0.000 0.953 37 F CB 0.911 39.932 39.000 0.035 0.000 1.345 37 F HN -0.061 nan 8.300 nan 0.000 0.468 38 T N -0.221 114.467 114.554 0.223 0.000 2.856 38 T HA 0.172 4.523 4.350 0.001 0.000 0.292 38 T C -0.694 174.170 174.700 0.274 0.000 0.980 38 T CA -0.443 61.743 62.100 0.143 0.000 1.091 38 T CB 0.851 69.773 68.868 0.091 0.000 0.936 38 T HN 0.788 nan 8.240 nan 0.000 0.503 39 W N 4.097 125.402 121.300 0.008 0.000 2.303 39 W HA 0.338 4.999 4.660 0.001 0.000 0.318 39 W C -0.767 175.756 176.519 0.007 0.000 1.362 39 W CA 0.047 57.415 57.345 0.038 0.000 1.234 39 W CB 0.576 30.009 29.460 -0.046 0.000 1.248 39 W HN 0.762 nan 8.180 nan 0.000 0.546 40 D N 5.302 125.441 120.400 -0.436 0.000 2.470 40 D HA -0.047 4.594 4.640 0.001 0.000 0.233 40 D C 1.000 176.976 176.300 -0.540 0.000 1.372 40 D CA -0.222 53.580 54.000 -0.329 0.000 0.994 40 D CB 0.926 41.625 40.800 -0.169 0.000 1.377 40 D HN 0.591 nan 8.370 nan 0.000 0.586 41 D N 2.938 123.074 120.400 -0.439 0.000 2.182 41 D HA -0.209 4.431 4.640 0.001 0.000 0.201 41 D C 0.959 177.062 176.300 -0.329 0.000 0.986 41 D CA 0.722 54.437 54.000 -0.474 0.000 0.847 41 D CB 0.394 41.165 40.800 -0.048 0.000 0.942 41 D HN 0.358 nan 8.370 nan 0.000 0.467 42 K N 0.466 120.753 120.400 -0.189 0.000 2.097 42 K HA -0.045 4.275 4.320 0.001 0.000 0.205 42 K C 2.583 179.084 176.600 -0.166 0.000 1.050 42 K CA 0.701 56.915 56.287 -0.122 0.000 0.938 42 K CB -0.023 32.435 32.500 -0.071 0.000 0.718 42 K HN 0.144 nan 8.250 nan 0.000 0.442 43 R N 0.836 121.202 120.500 -0.223 0.000 2.092 43 R HA -0.033 4.308 4.340 0.001 0.000 0.231 43 R C 2.387 178.514 176.300 -0.288 0.000 1.119 43 R CA 0.947 56.912 56.100 -0.225 0.000 0.970 43 R CB -0.396 29.770 30.300 -0.223 0.000 0.864 43 R HN 0.132 nan 8.270 nan 0.000 0.440 44 L N 0.341 121.288 121.223 -0.461 0.000 2.046 44 L HA -0.175 4.166 4.340 0.001 0.000 0.208 44 L C 2.573 179.280 176.870 -0.271 0.000 1.077 44 L CA 1.481 56.009 54.840 -0.519 0.000 0.747 44 L CB -0.369 41.041 42.059 -1.082 0.000 0.896 44 L HN 0.155 nan 8.230 nan 0.000 0.432 45 R N -0.308 120.081 120.500 -0.184 0.000 2.092 45 R HA -0.110 4.230 4.340 0.001 0.000 0.231 45 R C 2.406 178.689 176.300 -0.027 0.000 1.119 45 R CA 1.064 57.167 56.100 0.005 0.000 0.970 45 R CB -0.259 30.085 30.300 0.073 0.000 0.864 45 R HN 0.329 nan 8.270 nan 0.000 0.440 46 R N 0.261 120.719 120.500 -0.069 0.000 2.148 46 R HA -0.017 4.323 4.340 0.001 0.000 0.227 46 R C 2.016 178.278 176.300 -0.063 0.000 1.103 46 R CA 1.131 57.196 56.100 -0.058 0.000 0.983 46 R CB -0.142 30.117 30.300 -0.068 0.000 0.874 46 R HN 0.176 nan 8.270 nan 0.000 0.451 47 A N -0.068 122.698 122.820 -0.091 0.000 2.239 47 A HA 0.138 4.459 4.320 0.001 0.000 0.209 47 A C 1.391 178.943 177.584 -0.054 0.000 1.171 47 A CA 1.025 53.009 52.037 -0.087 0.000 0.768 47 A CB -0.075 18.847 19.000 -0.130 0.000 0.790 47 A HN 0.470 nan 8.150 nan 0.000 0.478 48 G N -1.798 106.984 108.800 -0.029 0.000 2.163 48 G HA2 -0.165 3.796 3.960 0.001 0.000 0.213 48 G HA3 -0.165 3.796 3.960 0.001 0.000 0.213 48 G C -0.007 174.904 174.900 0.019 0.000 0.991 48 G CA 0.017 45.115 45.100 -0.003 0.000 0.653 48 G HN 0.386 nan 8.290 nan 0.000 0.518 49 L N 1.235 122.480 121.223 0.036 0.000 2.305 49 L HA 0.500 4.841 4.340 0.001 0.000 0.281 49 L C 0.546 177.523 176.870 0.177 0.000 1.085 49 L CA -0.671 54.226 54.840 0.095 0.000 0.813 49 L CB 1.080 43.224 42.059 0.142 0.000 1.157 49 L HN 0.249 nan 8.230 nan 0.000 0.436 50 D N 0.453 120.871 120.400 0.031 0.000 2.339 50 D HA -0.023 4.618 4.640 0.001 0.000 0.245 50 D C 0.785 176.944 176.300 -0.235 0.000 1.115 50 D CA -0.110 53.873 54.000 -0.028 0.000 0.917 50 D CB 0.796 41.536 40.800 -0.100 0.000 1.192 50 D HN 0.387 nan 8.370 nan 0.000 0.428 51 Y N 3.039 123.127 120.300 -0.353 0.000 2.102 51 Y HA -0.348 4.203 4.550 0.001 0.000 0.280 51 Y C 2.167 177.597 175.900 -0.784 0.000 1.178 51 Y CA 2.604 60.218 58.100 -0.811 0.000 1.146 51 Y CB -0.451 37.817 38.460 -0.321 0.000 0.968 51 Y HN 0.724 nan 8.280 nan 0.000 0.504 52 H N -0.991 117.870 119.070 -0.349 0.000 2.456 52 H HA -0.098 4.459 4.556 0.001 0.000 0.296 52 H C 1.492 176.648 175.328 -0.288 0.000 1.079 52 H CA 1.525 57.398 56.048 -0.291 0.000 1.322 52 H CB -0.475 29.233 29.762 -0.090 0.000 1.388 52 H HN 0.550 nan 8.280 nan 0.000 0.538 53 E N 0.637 120.390 120.200 -0.745 0.000 2.150 53 E HA -0.092 4.258 4.350 0.001 0.000 0.193 53 E C 1.340 177.855 176.600 -0.142 0.000 0.985 53 E CA 1.471 57.635 56.400 -0.394 0.000 0.814 53 E CB -0.086 29.429 29.700 -0.308 0.000 0.752 53 E HN 0.708 nan 8.360 nan 0.000 0.466 54 F N -2.149 117.717 119.950 -0.141 0.000 2.746 54 F HA 0.553 5.081 4.527 0.001 0.000 0.313 54 F C 1.876 177.675 175.800 -0.002 0.000 1.095 54 F CA -0.027 57.979 58.000 0.009 0.000 1.224 54 F CB -0.172 38.881 39.000 0.087 0.000 1.060 54 F HN -0.142 nan 8.300 nan 0.000 0.584 55 A N 0.472 122.990 122.820 -0.503 0.000 2.019 55 A HA -0.085 4.235 4.320 0.001 0.000 0.219 55 A C 1.268 178.774 177.584 -0.129 0.000 1.164 55 A CA 1.853 53.610 52.037 -0.468 0.000 0.644 55 A CB -0.665 17.587 19.000 -1.246 0.000 0.805 55 A HN 0.408 nan 8.150 nan 0.000 0.449 56 D N -0.717 119.615 120.400 -0.113 0.000 2.501 56 D HA 0.261 4.901 4.640 0.001 0.000 0.226 56 D C -0.091 176.164 176.300 -0.075 0.000 1.198 56 D CA -0.182 53.776 54.000 -0.070 0.000 0.830 56 D CB 0.157 40.910 40.800 -0.079 0.000 1.014 56 D HN 0.388 nan 8.370 nan 0.000 0.496 57 I N 1.390 121.929 120.570 -0.050 0.000 2.648 57 I HA -0.052 4.118 4.170 0.001 0.000 0.284 57 I C 0.952 176.879 176.117 -0.316 0.000 1.153 57 I CA 0.327 61.513 61.300 -0.190 0.000 1.426 57 I CB 0.657 38.540 38.000 -0.196 0.000 1.381 57 I HN -0.430 nan 8.210 nan 0.000 0.571 58 K N 6.096 126.242 120.400 -0.423 0.000 2.258 58 K HA 0.327 4.648 4.320 0.001 0.000 0.284 58 K C -0.652 175.579 176.600 -0.615 0.000 1.051 58 K CA -0.501 55.528 56.287 -0.431 0.000 0.923 58 K CB 0.668 32.934 32.500 -0.390 0.000 1.046 58 K HN 0.518 nan 8.250 nan 0.000 0.474 59 H N 2.786 121.595 119.070 -0.434 0.000 2.481 59 H HA 0.252 4.808 4.556 0.001 0.000 0.333 59 H C -0.295 174.787 175.328 -0.409 0.000 1.066 59 H CA -0.533 55.288 56.048 -0.380 0.000 1.209 59 H CB 1.234 30.784 29.762 -0.354 0.000 1.445 59 H HN 0.470 nan 8.280 nan 0.000 0.488 60 H N 1.749 120.882 119.070 0.105 0.000 2.495 60 H HA 0.033 4.590 4.556 0.001 0.000 0.348 60 H C 1.142 176.539 175.328 0.115 0.000 1.113 60 H CA -0.401 55.736 56.048 0.150 0.000 1.195 60 H CB 2.043 31.940 29.762 0.224 0.000 1.521 60 H HN 0.777 nan 8.280 nan 0.000 0.509 61 H N 2.323 121.489 119.070 0.161 0.000 2.421 61 H HA -0.110 4.447 4.556 0.001 0.000 0.298 61 H C -0.594 174.788 175.328 0.090 0.000 1.087 61 H CA 1.819 57.918 56.048 0.085 0.000 1.330 61 H CB 0.691 30.493 29.762 0.066 0.000 1.388 61 H HN 0.844 nan 8.280 nan 0.000 0.526 62 D N -3.657 116.862 120.400 0.198 0.000 2.725 62 D HA -0.029 4.611 4.640 0.001 0.000 0.292 62 D C 0.311 176.805 176.300 0.324 0.000 1.288 62 D CA -0.692 53.424 54.000 0.192 0.000 0.784 62 D CB -0.187 40.754 40.800 0.234 0.000 1.308 62 D HN -0.151 nan 8.370 nan 0.000 0.429 63 Y N 0.142 120.616 120.300 0.289 0.000 2.145 63 Y HA -0.146 4.405 4.550 0.002 0.000 0.286 63 Y C 2.392 178.462 175.900 0.283 0.000 1.145 63 Y CA 2.360 60.670 58.100 0.350 0.000 1.148 63 Y CB -0.274 38.443 38.460 0.428 0.000 0.981 63 Y HN 0.563 nan 8.280 nan 0.000 0.507 64 Q N 0.371 120.270 119.800 0.166 0.000 2.170 64 Q HA -0.113 4.228 4.340 0.001 0.000 0.203 64 Q C 2.196 178.168 176.000 -0.046 0.000 0.976 64 Q CA 1.762 57.558 55.803 -0.010 0.000 0.858 64 Q CB -0.593 28.188 28.738 0.071 0.000 0.907 64 Q HN 0.519 nan 8.270 nan 0.000 0.433 65 A N -0.444 122.417 122.820 0.067 0.000 1.930 65 A HA -0.103 4.217 4.320 0.001 0.000 0.217 65 A C 1.895 179.491 177.584 0.020 0.000 1.175 65 A CA 1.171 53.256 52.037 0.080 0.000 0.627 65 A CB -0.911 18.205 19.000 0.193 0.000 0.815 65 A HN 0.592 nan 8.150 nan 0.000 0.443 66 F N 0.914 120.735 119.950 -0.215 0.000 2.102 66 F HA -0.157 4.371 4.527 0.002 0.000 0.298 66 F C 1.795 177.311 175.800 -0.473 0.000 1.105 66 F CA 1.757 59.394 58.000 -0.605 0.000 1.239 66 F CB -0.473 38.161 39.000 -0.611 0.000 0.991 66 F HN 0.138 nan 8.300 nan 0.000 0.474 67 L N 0.156 120.877 121.223 -0.836 0.000 2.046 67 L HA -0.225 4.115 4.340 0.001 0.000 0.208 67 L C 2.258 178.798 176.870 -0.550 0.000 1.077 67 L CA 1.599 55.922 54.840 -0.861 0.000 0.747 67 L CB -0.939 40.762 42.059 -0.597 0.000 0.896 67 L HN 0.131 nan 8.230 nan 0.000 0.432 68 D N -0.722 119.477 120.400 -0.335 0.000 2.097 68 D HA -0.177 4.464 4.640 0.001 0.000 0.197 68 D C 2.360 178.551 176.300 -0.180 0.000 0.984 68 D CA 1.620 55.498 54.000 -0.204 0.000 0.826 68 D CB -0.196 40.540 40.800 -0.108 0.000 0.973 68 D HN 0.164 nan 8.370 nan 0.000 0.460 69 S N 0.269 115.878 115.700 -0.152 0.000 2.383 69 S HA -0.165 4.306 4.470 0.001 0.000 0.229 69 S C 1.384 175.929 174.600 -0.092 0.000 1.030 69 S CA 1.064 59.240 58.200 -0.039 0.000 1.002 69 S CB -0.018 63.274 63.200 0.154 0.000 0.829 69 S HN 0.067 nan 8.310 nan 0.000 0.467 70 E N 0.779 120.799 120.200 -0.300 0.000 2.463 70 E HA 0.139 4.490 4.350 0.001 0.000 0.193 70 E C -0.069 176.347 176.600 -0.306 0.000 1.041 70 E CA 0.023 56.238 56.400 -0.308 0.000 0.879 70 E CB 0.178 29.465 29.700 -0.688 0.000 0.997 70 E HN 0.409 nan 8.360 nan 0.000 0.478 71 K N 0.252 120.492 120.400 -0.265 0.000 3.096 71 K HA -0.195 4.126 4.320 0.001 0.000 0.266 71 K C -0.184 176.266 176.600 -0.251 0.000 1.043 71 K CA 0.481 56.647 56.287 -0.202 0.000 0.758 71 K CB -2.591 29.842 32.500 -0.111 0.000 1.260 71 K HN 0.254 nan 8.250 nan 0.000 0.481 72 L N 1.071 122.066 121.223 -0.380 0.000 2.292 72 L HA 0.211 4.552 4.340 0.001 0.000 0.284 72 L C 0.978 177.685 176.870 -0.270 0.000 1.065 72 L CA -0.671 53.943 54.840 -0.377 0.000 0.806 72 L CB 0.936 42.644 42.059 -0.586 0.000 1.175 72 L HN 0.044 nan 8.230 nan 0.000 0.431 73 D N 2.023 122.309 120.400 -0.189 0.000 2.412 73 D HA -0.020 4.621 4.640 0.001 0.000 0.257 73 D C 0.925 177.148 176.300 -0.128 0.000 1.217 73 D CA 0.130 54.049 54.000 -0.135 0.000 0.897 73 D CB 1.232 41.972 40.800 -0.100 0.000 1.132 73 D HN 0.550 nan 8.370 nan 0.000 0.493 74 S N 2.477 118.109 115.700 -0.114 0.000 2.374 74 S HA -0.242 4.229 4.470 0.001 0.000 0.227 74 S C 2.032 176.616 174.600 -0.027 0.000 1.037 74 S CA 1.934 60.084 58.200 -0.084 0.000 1.024 74 S CB -0.403 62.764 63.200 -0.056 0.000 0.861 74 S HN 0.828 nan 8.310 nan 0.000 0.456 75 T N 1.859 116.396 114.554 -0.028 0.000 2.590 75 T HA -0.155 4.195 4.350 0.001 0.000 0.257 75 T C 1.059 175.741 174.700 -0.030 0.000 1.080 75 T CA 1.025 63.116 62.100 -0.014 0.000 1.180 75 T CB -0.540 68.317 68.868 -0.018 0.000 0.865 75 T HN 0.564 nan 8.240 nan 0.000 0.403 76 Q N 2.223 121.992 119.800 -0.051 0.000 2.788 76 Q HA 0.422 4.763 4.340 0.001 0.000 0.278 76 Q C -2.944 173.000 176.000 -0.093 0.000 1.126 76 Q CA -2.314 53.449 55.803 -0.067 0.000 1.017 76 Q CB 0.922 29.625 28.738 -0.059 0.000 1.219 76 Q HN 0.338 nan 8.270 nan 0.000 0.503 77 P HA 0.129 nan 4.420 nan 0.000 0.276 77 P C -0.475 176.734 177.300 -0.152 0.000 1.243 77 P CA -0.030 62.982 63.100 -0.146 0.000 0.768 77 P CB 0.954 32.561 31.700 -0.155 0.000 0.856 78 A N 4.823 127.564 122.820 -0.133 0.000 2.515 78 A HA 0.109 4.430 4.320 0.001 0.000 0.263 78 A C 0.742 178.296 177.584 -0.050 0.000 1.096 78 A CA -0.129 51.856 52.037 -0.087 0.000 0.769 78 A CB -0.625 18.345 19.000 -0.050 0.000 1.040 78 A HN 0.538 nan 8.150 nan 0.000 0.505 79 R N -0.540 119.902 120.500 -0.098 0.000 3.641 79 R HA -0.192 4.149 4.340 0.001 0.000 0.286 79 R C -0.604 175.715 176.300 0.031 0.000 1.153 79 R CA 0.933 57.024 56.100 -0.016 0.000 0.775 79 R CB -2.458 27.955 30.300 0.188 0.000 1.215 79 R HN 0.725 nan 8.270 nan 0.000 0.474 80 L N 0.633 121.744 121.223 -0.186 0.000 2.282 80 L HA 0.582 4.923 4.340 0.001 0.000 0.288 80 L C -0.452 176.203 176.870 -0.357 0.000 1.033 80 L CA -0.398 54.401 54.840 -0.069 0.000 0.807 80 L CB 0.573 42.617 42.059 -0.026 0.000 1.209 80 L HN -0.008 nan 8.230 nan 0.000 0.423 81 F N 3.926 123.921 119.950 0.076 0.000 2.520 81 F HA 0.684 5.212 4.527 0.001 0.000 0.322 81 F C 0.323 176.085 175.800 -0.063 0.000 1.103 81 F CA -0.641 57.364 58.000 0.010 0.000 0.926 81 F CB 1.911 40.934 39.000 0.038 0.000 1.154 81 F HN 0.493 nan 8.300 nan 0.000 0.453 82 A N 4.272 127.120 122.820 0.046 0.000 2.290 82 A HA 0.675 4.996 4.320 0.001 0.000 0.310 82 A C -0.921 176.592 177.584 -0.118 0.000 1.202 82 A CA -0.604 51.378 52.037 -0.092 0.000 0.837 82 A CB 0.513 19.437 19.000 -0.127 0.000 1.139 82 A HN 0.680 nan 8.150 nan 0.000 0.509 83 L N 2.622 123.671 121.223 -0.289 0.000 2.281 83 L HA 0.540 4.881 4.340 0.001 0.000 0.285 83 L C 0.448 177.240 176.870 -0.131 0.000 1.074 83 L CA 0.504 55.193 54.840 -0.252 0.000 0.817 83 L CB 0.510 42.247 42.059 -0.536 0.000 1.168 83 L HN 0.867 nan 8.230 nan 0.000 0.434 84 T N 0.155 114.676 114.554 -0.055 0.000 2.982 84 T HA 0.199 4.550 4.350 0.001 0.000 0.321 84 T C 1.036 175.734 174.700 -0.004 0.000 1.229 84 T CA 0.054 62.134 62.100 -0.032 0.000 1.044 84 T CB 1.327 70.161 68.868 -0.057 0.000 1.184 84 T HN 0.748 nan 8.240 nan 0.000 0.477 85 T N 1.291 115.848 114.554 0.004 0.000 2.977 85 T HA 0.025 4.375 4.350 0.001 0.000 0.271 85 T C 1.255 175.958 174.700 0.005 0.000 1.105 85 T CA 0.873 62.980 62.100 0.012 0.000 1.116 85 T CB -0.249 68.627 68.868 0.014 0.000 0.878 85 T HN 0.660 nan 8.240 nan 0.000 0.509 86 K N 1.285 121.681 120.400 -0.006 0.000 2.458 86 K HA 0.263 4.583 4.320 0.001 0.000 0.194 86 K C 1.359 177.955 176.600 -0.008 0.000 1.024 86 K CA -0.110 56.171 56.287 -0.010 0.000 1.108 86 K CB 0.130 32.616 32.500 -0.023 0.000 0.846 86 K HN 0.504 nan 8.250 nan 0.000 0.518 87 G N 0.068 108.867 108.800 -0.000 0.000 2.535 87 G HA2 0.120 4.081 3.960 0.001 0.000 0.282 87 G HA3 0.120 4.081 3.960 0.001 0.000 0.282 87 G C 0.466 175.376 174.900 0.016 0.000 1.350 87 G CA -0.279 44.825 45.100 0.007 0.000 1.039 87 G HN -0.031 nan 8.290 nan 0.000 0.509 88 T N 0.420 114.988 114.554 0.022 0.000 3.397 88 T HA 0.275 4.625 4.350 0.001 0.000 0.233 88 T C -1.844 172.871 174.700 0.026 0.000 0.969 88 T CA 0.150 62.262 62.100 0.020 0.000 1.316 88 T CB -0.139 68.737 68.868 0.014 0.000 1.175 88 T HN 0.480 nan 8.240 nan 0.000 0.381 89 P HA 0.448 nan 4.420 nan 0.000 0.271 89 P C -0.846 176.476 177.300 0.036 0.000 1.218 89 P CA -0.041 63.070 63.100 0.018 0.000 0.780 89 P CB 0.543 32.246 31.700 0.005 0.000 0.901 90 A N 2.681 125.520 122.820 0.031 0.000 2.466 90 A HA 0.033 4.354 4.320 0.001 0.000 0.238 90 A C 1.822 179.436 177.584 0.051 0.000 1.074 90 A CA -0.099 51.981 52.037 0.073 0.000 0.774 90 A CB -0.377 18.639 19.000 0.026 0.000 1.015 90 A HN 0.838 nan 8.150 nan 0.000 0.498 91 H N 0.940 120.045 119.070 0.058 0.000 2.422 91 H HA -0.125 4.431 4.556 0.001 0.000 0.298 91 H C 1.511 176.929 175.328 0.150 0.000 1.098 91 H CA 1.966 58.084 56.048 0.115 0.000 1.315 91 H CB -0.818 29.027 29.762 0.137 0.000 1.382 91 H HN 0.609 nan 8.280 nan 0.000 0.523 92 S N -0.108 115.231 115.700 -0.601 0.000 2.593 92 S HA 0.406 4.877 4.470 0.001 0.000 0.217 92 S C 1.964 176.465 174.600 -0.166 0.000 0.966 92 S CA 0.067 58.054 58.200 -0.355 0.000 0.914 92 S CB 0.087 63.044 63.200 -0.403 0.000 0.776 92 S HN 0.619 nan 8.310 nan 0.000 0.523 93 A N 0.809 123.538 122.820 -0.151 0.000 2.220 93 A HA 0.554 4.874 4.320 0.001 0.000 0.211 93 A C 0.692 178.177 177.584 -0.165 0.000 1.176 93 A CA -0.097 51.870 52.037 -0.117 0.000 0.834 93 A CB 0.043 18.999 19.000 -0.074 0.000 0.868 93 A HN 0.367 nan 8.150 nan 0.000 0.488 94 V N 0.454 120.196 119.914 -0.286 0.000 2.686 94 V HA 0.368 4.488 4.120 0.001 0.000 0.295 94 V C 0.518 176.267 176.094 -0.574 0.000 1.057 94 V CA -0.230 61.765 62.300 -0.510 0.000 1.012 94 V CB 1.649 32.914 31.823 -0.931 0.000 1.006 94 V HN 0.262 nan 8.190 nan 0.000 0.477 95 S N 3.764 119.197 115.700 -0.446 0.000 2.423 95 S HA 0.520 4.991 4.470 0.001 0.000 0.317 95 S C -0.763 173.642 174.600 -0.324 0.000 1.065 95 S CA -0.527 57.501 58.200 -0.286 0.000 1.111 95 S CB -0.225 62.902 63.200 -0.122 0.000 0.968 95 S HN 0.438 nan 8.310 nan 0.000 0.474 96 Y N 2.941 123.187 120.300 -0.089 0.000 2.326 96 Y HA 0.357 4.908 4.550 0.001 0.000 0.333 96 Y C 1.177 177.072 175.900 -0.009 0.000 1.240 96 Y CA -0.087 57.967 58.100 -0.077 0.000 1.365 96 Y CB 0.648 39.058 38.460 -0.084 0.000 1.289 96 Y HN 0.509 nan 8.280 nan 0.000 0.548 97 Q N 0.923 120.837 119.800 0.189 0.000 2.413 97 Q HA 0.681 5.021 4.340 0.001 0.000 0.276 97 Q C -0.809 175.265 176.000 0.124 0.000 1.099 97 Q CA -1.382 54.501 55.803 0.133 0.000 0.814 97 Q CB 2.317 31.125 28.738 0.116 0.000 1.379 97 Q HN 0.810 nan 8.270 nan 0.000 0.436 98 A N 1.771 124.642 122.820 0.085 0.000 2.561 98 A HA 0.043 4.363 4.320 0.001 0.000 0.234 98 A C 0.605 178.214 177.584 0.041 0.000 1.055 98 A CA 0.847 52.917 52.037 0.054 0.000 0.756 98 A CB -0.225 18.803 19.000 0.047 0.000 0.986 98 A HN 0.992 nan 8.150 nan 0.000 0.505 99 N N -0.517 118.179 118.700 -0.007 0.000 2.965 99 N HA -0.140 4.600 4.740 0.001 0.000 0.232 99 N C -0.491 174.953 175.510 -0.111 0.000 0.913 99 N CA 1.457 54.465 53.050 -0.070 0.000 0.981 99 N CB -1.429 37.049 38.487 -0.015 0.000 1.077 99 N HN 0.814 nan 8.380 nan 0.000 0.589 100 D N -0.032 120.389 120.400 0.036 0.000 2.478 100 D HA -0.002 4.639 4.640 0.001 0.000 0.234 100 D C 0.103 176.422 176.300 0.031 0.000 1.154 100 D CA 0.744 54.848 54.000 0.173 0.000 0.874 100 D CB 0.095 41.096 40.800 0.334 0.000 1.198 100 D HN 0.226 nan 8.370 nan 0.000 0.455 101 Y N 0.711 121.153 120.300 0.236 0.000 2.328 101 Y HA 0.368 4.918 4.550 0.001 0.000 0.337 101 Y C 0.179 176.229 175.900 0.250 0.000 1.008 101 Y CA -0.615 57.610 58.100 0.209 0.000 1.129 101 Y CB 0.908 39.485 38.460 0.194 0.000 1.185 101 Y HN 0.011 nan 8.280 nan 0.000 0.476 102 L N 5.710 127.113 121.223 0.301 0.000 2.319 102 L HA 0.438 4.779 4.340 0.001 0.000 0.281 102 L C -1.150 175.769 176.870 0.081 0.000 1.005 102 L CA -0.900 54.051 54.840 0.185 0.000 0.828 102 L CB 1.593 43.778 42.059 0.210 0.000 1.227 102 L HN 0.451 nan 8.230 nan 0.000 0.415 103 L N 3.998 125.144 121.223 -0.128 0.000 2.296 103 L HA 0.626 4.966 4.340 0.001 0.000 0.286 103 L C -1.200 175.460 176.870 -0.349 0.000 1.023 103 L CA 0.235 55.014 54.840 -0.102 0.000 0.812 103 L CB 1.039 43.067 42.059 -0.051 0.000 1.223 103 L HN 0.214 nan 8.230 nan 0.000 0.421 104 F N 3.020 122.987 119.950 0.029 0.000 2.508 104 F HA 0.744 5.271 4.527 0.000 0.000 0.325 104 F C 1.003 176.831 175.800 0.047 0.000 1.090 104 F CA -0.521 57.498 58.000 0.032 0.000 0.945 104 F CB 1.866 40.894 39.000 0.046 0.000 1.156 104 F HN 0.625 nan 8.300 nan 0.000 0.463 105 G N 1.320 110.232 108.800 0.187 0.000 2.547 105 G HA2 0.574 4.535 3.960 0.001 0.000 0.291 105 G HA3 0.574 4.535 3.960 0.001 0.000 0.291 105 G C -2.800 172.219 174.900 0.199 0.000 1.211 105 G CA -1.564 43.631 45.100 0.159 0.000 0.950 105 G HN 0.312 nan 8.290 nan 0.000 0.504 106 P HA 0.251 nan 4.420 nan 0.000 0.274 106 P C 0.002 177.370 177.300 0.114 0.000 1.231 106 P CA -0.249 62.944 63.100 0.156 0.000 0.790 106 P CB 1.677 33.470 31.700 0.156 0.000 0.951 107 E N 0.431 120.689 120.200 0.097 0.000 2.110 107 E HA -0.160 4.190 4.350 0.001 0.000 0.193 107 E C 1.767 178.403 176.600 0.060 0.000 0.988 107 E CA 2.379 58.824 56.400 0.074 0.000 0.804 107 E CB -0.644 29.094 29.700 0.063 0.000 0.745 107 E HN 0.646 nan 8.360 nan 0.000 0.458 108 T N -2.001 112.590 114.554 0.062 0.000 2.953 108 T HA 0.074 4.425 4.350 0.001 0.000 0.247 108 T C 1.862 176.591 174.700 0.048 0.000 1.029 108 T CA 0.355 62.484 62.100 0.049 0.000 1.144 108 T CB -0.010 68.886 68.868 0.045 0.000 0.870 108 T HN -0.041 nan 8.240 nan 0.000 0.446 109 R N 0.966 121.502 120.500 0.059 0.000 2.237 109 R HA 0.486 4.827 4.340 0.001 0.000 0.195 109 R C 1.559 177.881 176.300 0.038 0.000 0.956 109 R CA 0.393 56.524 56.100 0.051 0.000 1.029 109 R CB -0.280 30.062 30.300 0.070 0.000 0.972 109 R HN 0.591 nan 8.270 nan 0.000 0.493 110 G N 1.369 110.198 108.800 0.048 0.000 2.749 110 G HA2 -0.302 3.659 3.960 0.001 0.000 0.242 110 G HA3 -0.302 3.659 3.960 0.001 0.000 0.242 110 G C -0.404 174.481 174.900 -0.024 0.000 1.364 110 G CA -0.704 44.409 45.100 0.022 0.000 0.888 110 G HN 0.117 nan 8.290 nan 0.000 0.566 111 L N 2.215 123.369 121.223 -0.115 0.000 2.426 111 L HA 0.322 4.663 4.340 0.001 0.000 0.271 111 L C -1.128 175.560 176.870 -0.302 0.000 1.169 111 L CA -1.392 53.267 54.840 -0.301 0.000 0.836 111 L CB 0.508 42.345 42.059 -0.370 0.000 1.112 111 L HN 0.489 nan 8.230 nan 0.000 0.465 112 P HA 0.029 nan 4.420 nan 0.000 0.269 112 P C 0.123 177.245 177.300 -0.297 0.000 1.209 112 P CA -0.276 62.658 63.100 -0.277 0.000 0.776 112 P CB 0.928 32.486 31.700 -0.236 0.000 0.876 113 A N 3.023 125.773 122.820 -0.118 0.000 1.940 113 A HA -0.245 4.076 4.320 0.001 0.000 0.219 113 A C 2.068 179.600 177.584 -0.086 0.000 1.176 113 A CA 2.000 53.988 52.037 -0.083 0.000 0.631 113 A CB -1.898 17.098 19.000 -0.008 0.000 0.814 113 A HN 0.756 nan 8.150 nan 0.000 0.446 114 Y N -0.918 119.322 120.300 -0.100 0.000 2.352 114 Y HA -0.031 4.520 4.550 0.001 0.000 0.292 114 Y C 1.737 177.571 175.900 -0.111 0.000 1.136 114 Y CA 1.144 59.195 58.100 -0.081 0.000 1.227 114 Y CB -0.511 37.919 38.460 -0.050 0.000 0.991 114 Y HN 0.238 nan 8.280 nan 0.000 0.545 115 I N 0.341 120.345 120.570 -0.943 0.000 2.235 115 I HA -0.220 3.951 4.170 0.001 0.000 0.241 115 I C 2.340 178.233 176.117 -0.373 0.000 1.085 115 I CA 1.094 61.933 61.300 -0.767 0.000 1.378 115 I CB -0.333 37.013 38.000 -1.091 0.000 1.076 115 I HN 0.253 nan 8.210 nan 0.000 0.415 116 L N 0.324 121.351 121.223 -0.327 0.000 2.083 116 L HA -0.215 4.126 4.340 0.001 0.000 0.209 116 L C 1.974 178.773 176.870 -0.118 0.000 1.083 116 L CA 1.184 55.909 54.840 -0.192 0.000 0.752 116 L CB -0.717 41.245 42.059 -0.163 0.000 0.899 116 L HN 0.246 nan 8.230 nan 0.000 0.433 117 D N 0.290 120.634 120.400 -0.093 0.000 2.264 117 D HA -0.097 4.544 4.640 0.001 0.000 0.208 117 D C 2.087 178.369 176.300 -0.031 0.000 0.966 117 D CA 1.230 55.204 54.000 -0.043 0.000 0.864 117 D CB 0.100 40.892 40.800 -0.013 0.000 0.933 117 D HN 0.299 nan 8.370 nan 0.000 0.499 118 A N -0.153 122.646 122.820 -0.035 0.000 2.169 118 A HA 0.121 4.442 4.320 0.001 0.000 0.212 118 A C 1.000 178.563 177.584 -0.035 0.000 1.153 118 A CA 0.138 52.166 52.037 -0.015 0.000 0.756 118 A CB -0.077 18.933 19.000 0.016 0.000 0.813 118 A HN 0.136 nan 8.150 nan 0.000 0.471 119 L N 1.291 122.479 121.223 -0.058 0.000 2.325 119 L HA 0.363 4.704 4.340 0.001 0.000 0.279 119 L C -2.147 174.690 176.870 -0.056 0.000 1.054 119 L CA -2.362 52.438 54.840 -0.067 0.000 0.804 119 L CB 1.305 43.312 42.059 -0.085 0.000 1.200 119 L HN 0.051 nan 8.230 nan 0.000 0.436 120 P HA 0.046 nan 4.420 nan 0.000 0.272 120 P C 0.191 177.472 177.300 -0.032 0.000 1.223 120 P CA -0.313 62.762 63.100 -0.042 0.000 0.784 120 P CB 0.953 32.626 31.700 -0.045 0.000 0.923 121 A N 2.053 124.862 122.820 -0.019 0.000 1.948 121 A HA -0.233 4.087 4.320 0.001 0.000 0.220 121 A C 1.994 179.584 177.584 0.010 0.000 1.177 121 A CA 1.553 53.586 52.037 -0.007 0.000 0.636 121 A CB -1.074 17.924 19.000 -0.004 0.000 0.815 121 A HN 0.518 nan 8.150 nan 0.000 0.449 122 Q N -0.697 119.111 119.800 0.012 0.000 2.488 122 Q HA -0.035 4.305 4.340 0.001 0.000 0.211 122 Q C 1.157 177.219 176.000 0.104 0.000 0.967 122 Q CA 0.835 56.666 55.803 0.046 0.000 0.926 122 Q CB 0.038 28.797 28.738 0.035 0.000 0.992 122 Q HN 0.825 nan 8.270 nan 0.000 0.506 123 Q N -0.282 119.541 119.800 0.039 0.000 2.219 123 Q HA 0.136 4.477 4.340 0.001 0.000 0.209 123 Q C -0.421 175.635 176.000 0.093 0.000 0.854 123 Q CA 0.088 55.901 55.803 0.017 0.000 0.960 123 Q CB 0.730 29.319 28.738 -0.248 0.000 1.116 123 Q HN 0.020 nan 8.270 nan 0.000 0.500 124 K N 1.403 121.847 120.400 0.074 0.000 2.425 124 K HA 0.427 4.748 4.320 0.001 0.000 0.259 124 K C -0.888 175.749 176.600 0.061 0.000 0.978 124 K CA -0.219 56.092 56.287 0.041 0.000 0.883 124 K CB 1.703 34.198 32.500 -0.009 0.000 1.110 124 K HN 0.005 nan 8.250 nan 0.000 0.436 125 I N 2.946 123.557 120.570 0.069 0.000 2.336 125 I HA 0.303 4.474 4.170 0.001 0.000 0.292 125 I C 0.098 176.247 176.117 0.054 0.000 0.991 125 I CA -0.716 60.628 61.300 0.073 0.000 1.227 125 I CB 1.261 39.314 38.000 0.089 0.000 1.366 125 I HN 0.398 nan 8.210 nan 0.000 0.466 126 R N 7.455 127.995 120.500 0.068 0.000 2.265 126 R HA 0.525 4.866 4.340 0.001 0.000 0.328 126 R C -0.839 175.528 176.300 0.112 0.000 0.969 126 R CA -0.673 55.466 56.100 0.065 0.000 0.832 126 R CB 0.898 31.227 30.300 0.048 0.000 1.139 126 R HN 0.601 nan 8.270 nan 0.000 0.457 127 I N 7.098 127.720 120.570 0.087 0.000 2.533 127 I HA 0.130 4.301 4.170 0.001 0.000 0.284 127 I C -1.772 174.391 176.117 0.077 0.000 1.109 127 I CA -1.885 59.456 61.300 0.068 0.000 1.412 127 I CB 0.865 38.801 38.000 -0.107 0.000 1.396 127 I HN 0.426 nan 8.210 nan 0.000 0.543 128 P HA 0.196 nan 4.420 nan 0.000 0.267 128 P C -0.756 176.577 177.300 0.054 0.000 1.200 128 P CA 0.186 63.337 63.100 0.086 0.000 0.772 128 P CB 0.551 32.313 31.700 0.105 0.000 0.855 129 M N 0.635 120.260 119.600 0.041 0.000 2.520 129 M HA 0.230 4.711 4.480 0.001 0.000 0.283 129 M C -0.287 176.029 176.300 0.027 0.000 1.237 129 M CA -0.858 54.460 55.300 0.030 0.000 0.885 129 M CB 2.286 34.900 32.600 0.024 0.000 1.727 129 M HN 0.261 nan 8.290 nan 0.000 0.468 130 Q N 0.945 120.758 119.800 0.022 0.000 2.474 130 Q HA 0.388 4.728 4.340 0.001 0.000 0.256 130 Q C 0.156 176.166 176.000 0.017 0.000 1.048 130 Q CA -0.126 55.689 55.803 0.019 0.000 0.922 130 Q CB 0.700 29.447 28.738 0.016 0.000 1.288 130 Q HN 0.761 nan 8.270 nan 0.000 0.484 131 A N 2.093 124.922 122.820 0.015 0.000 2.561 131 A HA -0.040 4.281 4.320 0.001 0.000 0.234 131 A C 0.373 177.964 177.584 0.011 0.000 1.055 131 A CA 0.365 52.410 52.037 0.013 0.000 0.756 131 A CB 0.092 19.098 19.000 0.011 0.000 0.986 131 A HN 0.948 nan 8.150 nan 0.000 0.505 132 D N -0.341 120.066 120.400 0.011 0.000 2.876 132 D HA -0.131 4.510 4.640 0.001 0.000 0.196 132 D C 0.239 176.545 176.300 0.010 0.000 1.014 132 D CA 1.542 55.548 54.000 0.010 0.000 1.012 132 D CB -1.747 39.058 40.800 0.009 0.000 1.080 132 D HN 0.555 nan 8.370 nan 0.000 0.438 133 S N 0.512 116.219 115.700 0.012 0.000 2.568 133 S HA 0.159 4.630 4.470 0.001 0.000 0.282 133 S C 0.744 175.352 174.600 0.013 0.000 1.338 133 S CA -0.219 57.989 58.200 0.012 0.000 1.045 133 S CB 1.080 64.289 63.200 0.014 0.000 0.873 133 S HN 0.075 nan 8.310 nan 0.000 0.516 134 R N 2.240 122.747 120.500 0.012 0.000 2.347 134 R HA 0.151 4.492 4.340 0.001 0.000 0.304 134 R C 0.874 177.183 176.300 0.015 0.000 1.072 134 R CA -0.174 55.934 56.100 0.013 0.000 0.980 134 R CB 0.443 30.750 30.300 0.011 0.000 0.986 134 R HN 0.909 nan 8.270 nan 0.000 0.448 135 S N 3.340 119.051 115.700 0.018 0.000 2.555 135 S HA -0.181 4.289 4.470 0.001 0.000 0.270 135 S C 0.704 175.318 174.600 0.022 0.000 1.365 135 S CA 0.163 58.377 58.200 0.023 0.000 1.009 135 S CB 0.330 63.547 63.200 0.028 0.000 0.818 135 S HN 0.486 nan 8.310 nan 0.000 0.504 136 M N 2.048 121.664 119.600 0.026 0.000 2.228 136 M HA 0.174 4.655 4.480 0.001 0.000 0.326 136 M C 1.113 177.427 176.300 0.022 0.000 1.122 136 M CA -0.404 54.908 55.300 0.021 0.000 1.161 136 M CB 0.158 32.771 32.600 0.023 0.000 1.437 136 M HN 0.811 nan 8.290 nan 0.000 0.465 137 N N 1.656 120.362 118.700 0.011 0.000 2.356 137 N HA -0.083 4.658 4.740 0.001 0.000 0.252 137 N C 0.495 176.009 175.510 0.005 0.000 1.241 137 N CA -0.117 52.936 53.050 0.006 0.000 0.861 137 N CB 0.776 39.259 38.487 -0.006 0.000 1.075 137 N HN 0.624 nan 8.380 nan 0.000 0.461 138 L N 4.763 125.990 121.223 0.007 0.000 2.012 138 L HA -0.205 4.136 4.340 0.001 0.000 0.210 138 L C 2.566 179.390 176.870 -0.078 0.000 1.073 138 L CA 2.368 57.205 54.840 -0.005 0.000 0.748 138 L CB -1.150 40.914 42.059 0.007 0.000 0.891 138 L HN 0.819 nan 8.230 nan 0.000 0.431 139 S N -1.078 114.580 115.700 -0.070 0.000 2.402 139 S HA -0.134 4.337 4.470 0.001 0.000 0.229 139 S C 1.828 176.384 174.600 -0.073 0.000 1.021 139 S CA 1.019 59.163 58.200 -0.093 0.000 0.974 139 S CB -0.823 62.338 63.200 -0.066 0.000 0.800 139 S HN 0.547 nan 8.310 nan 0.000 0.484 140 N N 2.783 121.458 118.700 -0.042 0.000 2.142 140 N HA 0.108 4.848 4.740 0.001 0.000 0.186 140 N C 1.985 177.483 175.510 -0.020 0.000 1.023 140 N CA 1.485 54.521 53.050 -0.024 0.000 0.852 140 N CB -1.024 37.453 38.487 -0.015 0.000 0.998 140 N HN 0.601 nan 8.380 nan 0.000 0.424 141 A N 0.751 123.564 122.820 -0.012 0.000 1.877 141 A HA -0.106 4.214 4.320 0.001 0.000 0.216 141 A C 2.472 180.084 177.584 0.047 0.000 1.186 141 A CA 1.578 53.642 52.037 0.044 0.000 0.620 141 A CB -0.916 18.166 19.000 0.137 0.000 0.822 141 A HN 0.096 nan 8.150 nan 0.000 0.443 142 V N 0.019 119.823 119.914 -0.183 0.000 2.287 142 V HA -0.258 3.862 4.120 0.001 0.000 0.248 142 V C 2.789 178.846 176.094 -0.061 0.000 1.053 142 V CA 2.398 64.483 62.300 -0.358 0.000 1.027 142 V CB -1.051 30.390 31.823 -0.636 0.000 0.646 142 V HN 0.562 nan 8.190 nan 0.000 0.447 143 S N -0.105 115.585 115.700 -0.015 0.000 2.359 143 S HA -0.194 4.277 4.470 0.001 0.000 0.224 143 S C 2.024 176.738 174.600 0.190 0.000 1.035 143 S CA 1.659 59.928 58.200 0.115 0.000 1.018 143 S CB -0.358 62.891 63.200 0.082 0.000 0.876 143 S HN 0.383 nan 8.310 nan 0.000 0.448 144 V N 1.413 121.385 119.914 0.096 0.000 2.343 144 V HA -0.141 3.980 4.120 0.001 0.000 0.247 144 V C 2.288 178.459 176.094 0.129 0.000 1.051 144 V CA 1.521 63.870 62.300 0.082 0.000 1.036 144 V CB -0.689 31.096 31.823 -0.065 0.000 0.654 144 V HN 0.354 nan 8.190 nan 0.000 0.451 145 V N -0.661 119.316 119.914 0.105 0.000 2.379 145 V HA -0.170 3.951 4.120 0.001 0.000 0.245 145 V C 2.396 178.485 176.094 -0.008 0.000 1.044 145 V CA 1.548 63.920 62.300 0.121 0.000 1.036 145 V CB -0.328 31.616 31.823 0.202 0.000 0.664 145 V HN 0.386 nan 8.190 nan 0.000 0.453 146 V N -0.975 118.948 119.914 0.016 0.000 2.287 146 V HA -0.297 3.823 4.120 0.001 0.000 0.248 146 V C 2.219 178.247 176.094 -0.110 0.000 1.053 146 V CA 2.231 64.467 62.300 -0.108 0.000 1.027 146 V CB -0.737 31.004 31.823 -0.136 0.000 0.646 146 V HN 0.532 nan 8.190 nan 0.000 0.447 147 Y N 0.180 120.548 120.300 0.115 0.000 2.314 147 Y HA -0.162 4.389 4.550 0.002 0.000 0.293 147 Y C 2.545 178.559 175.900 0.190 0.000 1.129 147 Y CA 1.690 59.944 58.100 0.256 0.000 1.201 147 Y CB -0.150 38.459 38.460 0.248 0.000 0.999 147 Y HN 0.303 nan 8.280 nan 0.000 0.541 148 E N 0.510 120.842 120.200 0.219 0.000 2.051 148 E HA -0.188 4.162 4.350 0.001 0.000 0.192 148 E C 2.251 178.831 176.600 -0.034 0.000 0.991 148 E CA 1.498 57.975 56.400 0.129 0.000 0.799 148 E CB -0.457 29.373 29.700 0.217 0.000 0.748 148 E HN 0.295 nan 8.360 nan 0.000 0.449 149 A N -0.047 122.606 122.820 -0.279 0.000 1.902 149 A HA -0.168 4.153 4.320 0.001 0.000 0.217 149 A C 2.136 179.674 177.584 -0.078 0.000 1.181 149 A CA 1.556 53.339 52.037 -0.424 0.000 0.623 149 A CB -1.301 17.210 19.000 -0.815 0.000 0.818 149 A HN 0.589 nan 8.150 nan 0.000 0.443 150 W N 0.795 121.927 121.300 -0.281 0.000 2.388 150 W HA -0.093 4.567 4.660 -0.000 0.000 0.294 150 W C 2.454 178.617 176.519 -0.594 0.000 1.212 150 W CA 1.283 58.453 57.345 -0.292 0.000 1.271 150 W CB -0.462 28.871 29.460 -0.212 0.000 1.126 150 W HN 0.397 nan 8.180 nan 0.000 0.535 151 R N 0.233 120.420 120.500 -0.521 0.000 2.083 151 R HA -0.231 4.110 4.340 0.001 0.000 0.237 151 R C 2.184 178.197 176.300 -0.479 0.000 1.137 151 R CA 2.209 57.781 56.100 -0.880 0.000 0.951 151 R CB -0.666 29.482 30.300 -0.253 0.000 0.851 151 R HN 0.260 nan 8.270 nan 0.000 0.434 152 Q N 0.104 119.787 119.800 -0.194 0.000 2.124 152 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 152 Q C 2.120 178.072 176.000 -0.080 0.000 0.977 152 Q CA 1.363 57.120 55.803 -0.076 0.000 0.850 152 Q CB -0.017 28.755 28.738 0.057 0.000 0.901 152 Q HN 0.415 nan 8.270 nan 0.000 0.429 153 L N -0.797 120.377 121.223 -0.081 0.000 2.552 153 L HA 0.040 4.380 4.340 0.001 0.000 0.227 153 L C 1.098 177.913 176.870 -0.091 0.000 1.146 153 L CA 0.499 55.321 54.840 -0.029 0.000 0.858 153 L CB -0.139 41.967 42.059 0.078 0.000 0.969 153 L HN 0.417 nan 8.230 nan 0.000 0.451 154 G N -1.392 107.259 108.800 -0.248 0.000 2.149 154 G HA2 -0.340 3.620 3.960 0.001 0.000 0.235 154 G HA3 -0.340 3.620 3.960 0.001 0.000 0.235 154 G C 0.033 174.809 174.900 -0.207 0.000 1.018 154 G CA -0.196 44.775 45.100 -0.215 0.000 0.728 154 G HN 0.277 nan 8.290 nan 0.000 0.508 155 Y N -2.451 117.600 120.300 -0.415 0.000 3.234 155 Y HA -0.174 4.376 4.550 0.000 0.000 0.207 155 Y C -1.159 174.490 175.900 -0.418 0.000 1.316 155 Y CA 0.424 57.915 58.100 -1.015 0.000 1.309 155 Y CB -2.156 35.747 38.460 -0.929 0.000 1.408 155 Y HN 0.490 nan 8.280 nan 0.000 0.544 156 P HA 0.247 nan 4.420 nan 0.000 0.268 156 P C 1.234 178.783 177.300 0.415 0.000 1.204 156 P CA 1.680 64.921 63.100 0.234 0.000 0.768 156 P CB 1.363 33.196 31.700 0.221 0.000 0.842 157 G N 1.731 110.686 108.800 0.258 0.000 2.225 157 G HA2 -0.205 3.756 3.960 0.001 0.000 0.254 157 G HA3 -0.205 3.756 3.960 0.001 0.000 0.254 157 G C 0.406 175.486 174.900 0.300 0.000 0.988 157 G CA 0.112 45.377 45.100 0.275 0.000 0.625 157 G HN 0.886 nan 8.290 nan 0.000 0.527 158 A N 0.266 123.234 122.820 0.247 0.000 2.425 158 A HA 0.665 4.986 4.320 0.001 0.000 0.249 158 A C 0.459 178.066 177.584 0.039 0.000 1.084 158 A CA 0.060 52.154 52.037 0.095 0.000 0.781 158 A CB 0.622 19.445 19.000 -0.295 0.000 1.019 158 A HN 1.331 nan 8.150 nan 0.000 0.490 159 L N 2.731 123.979 121.223 0.042 0.000 2.410 159 L HA 0.174 4.515 4.340 0.001 0.000 0.273 159 L C -0.050 176.802 176.870 -0.030 0.000 1.152 159 L CA 0.169 55.018 54.840 0.015 0.000 0.855 159 L CB 0.250 42.325 42.059 0.026 0.000 1.129 159 L HN 0.571 nan 8.230 nan 0.000 0.463 160 L N 5.852 127.059 121.223 -0.025 0.000 2.326 160 L HA 0.341 4.682 4.340 0.001 0.000 0.278 160 L C 0.330 177.178 176.870 -0.036 0.000 1.092 160 L CA 0.015 54.831 54.840 -0.041 0.000 0.810 160 L CB 1.060 43.104 42.059 -0.025 0.000 1.153 160 L HN 0.725 nan 8.230 nan 0.000 0.439 161 K N 0.000 120.371 120.400 -0.049 0.000 2.780 161 K HA 0.000 4.321 4.320 0.001 0.000 0.191 161 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 161 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543