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 2ph0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TXTLNELLAT NPDGTLEDIA GKYNTSLFAV VEALPTAQCT LATGDRFDQV DATA SEQUENCE WDTIATWGEV TLISHTADAI LEFKSELPTG THRHGYFNLR GKNGLSGHIR DATA SEQUENCE ATSCQHIAFI ERKFXGXDTA SVVFFNANGA AXFKIFLGRD SHRQLLSAQV DATA SEQUENCE DAFRALASEL Q 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.732 174.700 0.053 0.000 1.109 2 T CA 0.000 62.122 62.100 0.037 0.000 1.349 2 T CB 0.000 68.890 68.868 0.037 0.000 0.612 5 L N 1.698 122.544 121.223 -0.629 0.000 2.043 5 L HA -0.019 4.321 4.340 0.001 0.000 0.212 5 L C 2.172 178.830 176.870 -0.353 0.000 1.075 5 L CA 2.188 56.500 54.840 -0.881 0.000 0.752 5 L CB -1.199 40.343 42.059 -0.862 0.000 0.891 5 L HN 0.733 nan 8.230 nan 0.000 0.432 6 N N -0.258 118.299 118.700 -0.238 0.000 2.166 6 N HA -0.194 4.547 4.740 0.001 0.000 0.186 6 N C 1.665 177.122 175.510 -0.089 0.000 1.019 6 N CA 1.783 54.748 53.050 -0.141 0.000 0.856 6 N CB -0.249 38.170 38.487 -0.114 0.000 0.993 6 N HN 0.611 nan 8.380 nan 0.000 0.426 7 E N 0.893 121.051 120.200 -0.071 0.000 2.051 7 E HA -0.143 4.207 4.350 0.001 0.000 0.192 7 E C 2.079 178.673 176.600 -0.010 0.000 0.991 7 E CA 0.554 56.938 56.400 -0.027 0.000 0.799 7 E CB -0.145 29.552 29.700 -0.005 0.000 0.748 7 E HN 0.119 nan 8.360 nan 0.000 0.449 8 L N 1.254 122.476 121.223 -0.001 0.000 1.989 8 L HA -0.189 4.151 4.340 0.001 0.000 0.211 8 L C 2.147 179.027 176.870 0.017 0.000 1.071 8 L CA 1.598 56.462 54.840 0.040 0.000 0.749 8 L CB -0.381 41.746 42.059 0.114 0.000 0.890 8 L HN 0.115 nan 8.230 nan 0.000 0.431 9 L N -0.554 120.658 121.223 -0.018 0.000 2.187 9 L HA -0.194 4.147 4.340 0.001 0.000 0.213 9 L C 2.542 179.407 176.870 -0.008 0.000 1.100 9 L CA 0.995 55.827 54.840 -0.014 0.000 0.765 9 L CB -0.858 41.172 42.059 -0.047 0.000 0.904 9 L HN 0.436 nan 8.230 nan 0.000 0.437 10 A N -0.236 122.576 122.820 -0.013 0.000 2.066 10 A HA -0.134 4.186 4.320 0.001 0.000 0.218 10 A C 2.242 179.828 177.584 0.003 0.000 1.157 10 A CA 1.642 53.673 52.037 -0.008 0.000 0.670 10 A CB -0.624 18.368 19.000 -0.014 0.000 0.804 10 A HN 0.492 nan 8.150 nan 0.000 0.453 11 T N -3.100 111.460 114.554 0.010 0.000 3.129 11 T HA 0.097 4.447 4.350 0.001 0.000 0.251 11 T C 0.370 175.081 174.700 0.019 0.000 1.117 11 T CA 0.349 62.458 62.100 0.015 0.000 1.034 11 T CB -0.974 67.906 68.868 0.020 0.000 0.968 11 T HN 0.585 nan 8.240 nan 0.000 0.526 12 N N 2.493 121.206 118.700 0.022 0.000 2.648 12 N HA -0.085 4.656 4.740 0.001 0.000 0.265 12 N C -2.570 172.963 175.510 0.038 0.000 1.100 12 N CA -0.103 52.965 53.050 0.030 0.000 0.715 12 N CB -0.502 38.001 38.487 0.026 0.000 0.881 12 N HN 0.507 nan 8.380 nan 0.000 0.548 13 P HA 0.059 nan 4.420 nan 0.000 0.272 13 P C -0.256 177.087 177.300 0.072 0.000 1.223 13 P CA 0.357 63.491 63.100 0.057 0.000 0.784 13 P CB 0.612 32.357 31.700 0.074 0.000 0.923 14 D N 0.224 120.658 120.400 0.056 0.000 2.696 14 D HA 0.216 4.857 4.640 0.001 0.000 0.269 14 D C 0.748 177.101 176.300 0.088 0.000 1.319 14 D CA -0.507 53.532 54.000 0.065 0.000 0.826 14 D CB -0.173 40.618 40.800 -0.014 0.000 1.086 14 D HN 0.370 nan 8.370 nan 0.000 0.481 15 G N 0.032 108.931 108.800 0.166 0.000 2.606 15 G HA2 0.505 4.465 3.960 0.001 0.000 0.262 15 G HA3 0.505 4.465 3.960 0.001 0.000 0.262 15 G C -0.015 175.140 174.900 0.425 0.000 1.394 15 G CA -0.351 44.914 45.100 0.275 0.000 1.044 15 G HN 0.218 nan 8.290 nan 0.000 0.553 16 T N -1.158 113.610 114.554 0.358 0.000 2.910 16 T HA 0.322 4.673 4.350 0.001 0.000 0.293 16 T C 1.445 176.238 174.700 0.155 0.000 1.015 16 T CA -0.631 61.601 62.100 0.220 0.000 1.094 16 T CB 1.305 70.284 68.868 0.184 0.000 0.968 16 T HN 0.224 nan 8.240 nan 0.000 0.521 17 L N 0.624 121.916 121.223 0.114 0.000 2.275 17 L HA -0.025 4.316 4.340 0.001 0.000 0.215 17 L C 2.620 179.531 176.870 0.068 0.000 1.119 17 L CA 1.007 55.904 54.840 0.095 0.000 0.790 17 L CB -0.522 41.592 42.059 0.091 0.000 0.919 17 L HN 0.711 nan 8.230 nan 0.000 0.443 18 E N 0.244 120.453 120.200 0.015 0.000 2.077 18 E HA -0.200 4.150 4.350 0.001 0.000 0.193 18 E C 1.709 178.347 176.600 0.063 0.000 0.989 18 E CA 1.160 57.554 56.400 -0.011 0.000 0.800 18 E CB -0.092 29.519 29.700 -0.147 0.000 0.746 18 E HN 0.337 nan 8.360 nan 0.000 0.452 19 D N -0.135 120.321 120.400 0.094 0.000 2.144 19 D HA -0.113 4.527 4.640 0.001 0.000 0.199 19 D C 1.799 178.154 176.300 0.093 0.000 0.984 19 D CA 0.800 54.858 54.000 0.096 0.000 0.834 19 D CB -0.082 40.784 40.800 0.111 0.000 0.955 19 D HN 0.193 nan 8.370 nan 0.000 0.465 20 I N 0.674 121.316 120.570 0.120 0.000 2.252 20 I HA -0.219 3.951 4.170 0.001 0.000 0.245 20 I C 2.393 178.638 176.117 0.213 0.000 1.102 20 I CA 0.902 62.309 61.300 0.178 0.000 1.385 20 I CB -0.256 37.852 38.000 0.180 0.000 1.064 20 I HN -0.057 nan 8.210 nan 0.000 0.414 21 A N 1.091 124.000 122.820 0.147 0.000 1.940 21 A HA -0.145 4.175 4.320 0.001 0.000 0.219 21 A C 2.424 180.081 177.584 0.121 0.000 1.176 21 A CA 1.974 54.093 52.037 0.137 0.000 0.631 21 A CB -1.414 17.646 19.000 0.101 0.000 0.814 21 A HN 0.472 nan 8.150 nan 0.000 0.446 22 G N -0.391 108.461 108.800 0.087 0.000 2.433 22 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 22 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 22 G C 1.675 176.582 174.900 0.011 0.000 1.186 22 G CA 1.074 46.206 45.100 0.053 0.000 0.779 22 G HN 0.557 nan 8.290 nan 0.000 0.543 23 K N -0.682 119.698 120.400 -0.033 0.000 2.103 23 K HA -0.091 4.229 4.320 0.001 0.000 0.207 23 K C 1.587 177.990 176.600 -0.328 0.000 1.048 23 K CA 1.107 57.271 56.287 -0.204 0.000 0.930 23 K CB -0.196 32.115 32.500 -0.315 0.000 0.716 23 K HN 0.472 nan 8.250 nan 0.000 0.444 24 Y N 0.563 120.873 120.300 0.018 0.000 2.532 24 Y HA 0.099 4.650 4.550 0.001 0.000 0.283 24 Y C 0.129 176.037 175.900 0.014 0.000 1.181 24 Y CA -0.764 57.343 58.100 0.012 0.000 1.256 24 Y CB -0.395 38.068 38.460 0.005 0.000 1.112 24 Y HN 0.087 nan 8.280 nan 0.000 0.521 25 N N 1.181 119.935 118.700 0.090 0.000 2.700 25 N HA -0.239 4.501 4.740 0.001 0.000 0.265 25 N C -0.242 175.321 175.510 0.088 0.000 0.975 25 N CA 1.334 54.426 53.050 0.071 0.000 0.800 25 N CB -0.579 37.936 38.487 0.046 0.000 0.908 25 N HN 0.434 nan 8.380 nan 0.000 0.551 26 T N -1.764 112.852 114.554 0.102 0.000 2.669 26 T HA 0.702 5.052 4.350 0.001 0.000 0.283 26 T C -0.411 174.342 174.700 0.088 0.000 1.019 26 T CA 0.029 62.181 62.100 0.086 0.000 1.039 26 T CB 0.641 69.555 68.868 0.076 0.000 1.374 26 T HN 0.335 nan 8.240 nan 0.000 0.523 27 S N 0.941 116.692 115.700 0.086 0.000 2.632 27 S HA 0.364 4.834 4.470 0.001 0.000 0.271 27 S C 1.264 175.939 174.600 0.125 0.000 1.260 27 S CA -0.628 57.643 58.200 0.118 0.000 1.010 27 S CB 0.913 64.199 63.200 0.144 0.000 0.965 27 S HN 0.654 nan 8.310 nan 0.000 0.534 28 L N 1.047 122.383 121.223 0.188 0.000 2.083 28 L HA 0.057 4.397 4.340 0.001 0.000 0.209 28 L C 1.936 178.934 176.870 0.213 0.000 1.083 28 L CA 1.764 56.740 54.840 0.227 0.000 0.752 28 L CB -1.140 41.111 42.059 0.320 0.000 0.899 28 L HN 0.827 nan 8.230 nan 0.000 0.433 29 F N 0.427 120.366 119.950 -0.019 0.000 2.134 29 F HA -0.143 4.384 4.527 0.000 0.000 0.299 29 F C 2.326 177.934 175.800 -0.319 0.000 1.097 29 F CA 1.250 58.949 58.000 -0.502 0.000 1.264 29 F CB -0.773 37.827 39.000 -0.666 0.000 1.001 29 F HN 0.169 nan 8.300 nan 0.000 0.479 30 A N -0.339 122.346 122.820 -0.225 0.000 1.940 30 A HA -0.150 4.170 4.320 0.001 0.000 0.219 30 A C 2.333 179.748 177.584 -0.281 0.000 1.176 30 A CA 2.056 53.929 52.037 -0.273 0.000 0.631 30 A CB -1.356 17.584 19.000 -0.100 0.000 0.814 30 A HN 0.260 nan 8.150 nan 0.000 0.446 31 V N -0.485 119.326 119.914 -0.172 0.000 2.307 31 V HA -0.206 3.914 4.120 0.001 0.000 0.245 31 V C 2.555 178.546 176.094 -0.171 0.000 1.045 31 V CA 1.885 64.108 62.300 -0.128 0.000 1.024 31 V CB -0.771 31.041 31.823 -0.018 0.000 0.651 31 V HN 0.373 nan 8.190 nan 0.000 0.449 32 V N -0.087 119.703 119.914 -0.207 0.000 2.407 32 V HA -0.272 3.848 4.120 0.001 0.000 0.248 32 V C 2.396 178.291 176.094 -0.332 0.000 1.055 32 V CA 1.983 64.164 62.300 -0.199 0.000 1.049 32 V CB -0.729 31.016 31.823 -0.131 0.000 0.662 32 V HN 0.609 nan 8.190 nan 0.000 0.455 33 E N 0.268 120.119 120.200 -0.582 0.000 2.209 33 E HA -0.182 4.168 4.350 0.001 0.000 0.196 33 E C 2.071 178.491 176.600 -0.300 0.000 0.993 33 E CA 1.260 57.339 56.400 -0.535 0.000 0.819 33 E CB -0.234 29.052 29.700 -0.691 0.000 0.745 33 E HN 0.621 nan 8.360 nan 0.000 0.477 34 A N 0.547 123.218 122.820 -0.249 0.000 2.251 34 A HA 0.106 4.426 4.320 0.001 0.000 0.209 34 A C 0.851 178.360 177.584 -0.126 0.000 1.187 34 A CA -0.097 51.835 52.037 -0.175 0.000 0.823 34 A CB -0.057 18.836 19.000 -0.178 0.000 0.846 34 A HN 0.052 nan 8.150 nan 0.000 0.486 35 L N 1.818 122.973 121.223 -0.115 0.000 2.439 35 L HA 0.200 4.540 4.340 0.001 0.000 0.269 35 L C -1.753 175.087 176.870 -0.050 0.000 1.179 35 L CA -1.679 53.123 54.840 -0.063 0.000 0.828 35 L CB 0.451 42.488 42.059 -0.037 0.000 1.106 35 L HN 0.180 nan 8.230 nan 0.000 0.467 36 P HA 0.028 nan 4.420 nan 0.000 0.271 36 P C 0.368 177.661 177.300 -0.012 0.000 1.216 36 P CA -0.220 62.866 63.100 -0.022 0.000 0.776 36 P CB 0.805 32.498 31.700 -0.012 0.000 0.881 37 T N 2.157 116.701 114.554 -0.016 0.000 2.822 37 T HA -0.180 4.171 4.350 0.001 0.000 0.270 37 T C 1.772 176.475 174.700 0.005 0.000 1.064 37 T CA 1.972 64.067 62.100 -0.009 0.000 1.131 37 T CB -0.403 68.455 68.868 -0.016 0.000 0.858 37 T HN 0.575 nan 8.240 nan 0.000 0.483 38 A N 0.842 123.666 122.820 0.008 0.000 2.066 38 A HA -0.029 4.291 4.320 0.001 0.000 0.218 38 A C 2.105 179.712 177.584 0.038 0.000 1.157 38 A CA 0.880 52.928 52.037 0.018 0.000 0.670 38 A CB -0.206 18.802 19.000 0.013 0.000 0.804 38 A HN 0.564 nan 8.150 nan 0.000 0.453 39 Q N -2.470 117.354 119.800 0.040 0.000 2.281 39 Q HA 0.231 4.571 4.340 0.001 0.000 0.215 39 Q C -0.245 175.807 176.000 0.086 0.000 0.867 39 Q CA 0.023 55.864 55.803 0.064 0.000 0.940 39 Q CB 0.873 29.641 28.738 0.050 0.000 1.111 39 Q HN 0.541 nan 8.270 nan 0.000 0.513 40 C N 0.512 119.852 119.300 0.068 0.000 2.701 40 C HA 0.576 5.036 4.460 0.001 0.000 0.336 40 C C -0.940 174.091 174.990 0.068 0.000 1.123 40 C CA -0.160 58.909 59.018 0.085 0.000 1.326 40 C CB 1.580 29.350 27.740 0.049 0.000 1.833 40 C HN 0.128 nan 8.230 nan 0.000 0.473 41 T N 6.976 121.596 114.554 0.110 0.000 2.809 41 T HA 0.539 4.889 4.350 0.001 0.000 0.284 41 T C -0.669 174.116 174.700 0.141 0.000 0.992 41 T CA -0.437 61.703 62.100 0.067 0.000 0.957 41 T CB 0.977 69.827 68.868 -0.030 0.000 0.942 41 T HN 0.524 nan 8.240 nan 0.000 0.439 42 L N 2.565 123.844 121.223 0.094 0.000 2.344 42 L HA 0.934 5.274 4.340 0.001 0.000 0.272 42 L C 0.355 177.304 176.870 0.132 0.000 1.035 42 L CA -0.630 54.294 54.840 0.139 0.000 0.807 42 L CB 1.182 43.301 42.059 0.100 0.000 1.237 42 L HN 0.843 nan 8.230 nan 0.000 0.442 43 A N 0.588 123.513 122.820 0.176 0.000 2.594 43 A HA 0.773 5.093 4.320 0.001 0.000 0.291 43 A C -0.269 177.410 177.584 0.158 0.000 1.105 43 A CA -0.323 51.798 52.037 0.141 0.000 0.694 43 A CB 1.597 20.688 19.000 0.152 0.000 1.291 43 A HN 0.714 nan 8.150 nan 0.000 0.410 44 T N -1.769 112.853 114.554 0.113 0.000 2.881 44 T HA 0.524 4.875 4.350 0.001 0.000 0.278 44 T C 1.358 176.089 174.700 0.052 0.000 0.982 44 T CA 0.204 62.350 62.100 0.077 0.000 0.989 44 T CB 1.153 70.046 68.868 0.042 0.000 1.058 44 T HN 1.479 nan 8.240 nan 0.000 0.529 45 G N 0.519 109.308 108.800 -0.017 0.000 2.448 45 G HA2 -0.198 3.762 3.960 0.001 0.000 0.219 45 G HA3 -0.198 3.762 3.960 0.001 0.000 0.219 45 G C 0.971 175.923 174.900 0.088 0.000 1.127 45 G CA 0.976 46.097 45.100 0.036 0.000 0.766 45 G HN 0.970 nan 8.290 nan 0.000 0.552 46 D N -0.308 120.118 120.400 0.043 0.000 2.392 46 D HA 0.120 4.760 4.640 0.001 0.000 0.228 46 D C 1.940 178.297 176.300 0.095 0.000 1.003 46 D CA 1.090 55.119 54.000 0.049 0.000 0.917 46 D CB -0.322 40.488 40.800 0.016 0.000 0.890 46 D HN 0.354 nan 8.370 nan 0.000 0.532 47 R N -0.272 120.303 120.500 0.126 0.000 2.427 47 R HA 0.278 4.618 4.340 0.001 0.000 0.262 47 R C 1.295 177.708 176.300 0.189 0.000 0.943 47 R CA 0.144 56.322 56.100 0.130 0.000 1.081 47 R CB -1.880 28.482 30.300 0.103 0.000 1.166 47 R HN 0.304 nan 8.270 nan 0.000 0.534 48 F N 1.846 121.851 119.950 0.091 0.000 2.043 48 F HA -0.245 4.282 4.527 0.000 0.000 0.297 48 F C 1.265 177.141 175.800 0.126 0.000 1.121 48 F CA 2.676 60.767 58.000 0.152 0.000 1.199 48 F CB -0.026 39.018 39.000 0.074 0.000 0.968 48 F HN 0.335 nan 8.300 nan 0.000 0.478 49 D N -0.374 120.206 120.400 0.299 0.000 2.104 49 D HA -0.248 4.392 4.640 0.001 0.000 0.194 49 D C 2.234 178.611 176.300 0.129 0.000 0.994 49 D CA 1.628 55.740 54.000 0.188 0.000 0.830 49 D CB -0.463 40.483 40.800 0.244 0.000 0.959 49 D HN 0.457 nan 8.370 nan 0.000 0.452 50 Q N 0.288 120.157 119.800 0.114 0.000 2.084 50 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 50 Q C 2.011 178.046 176.000 0.058 0.000 0.978 50 Q CA 1.069 56.923 55.803 0.085 0.000 0.844 50 Q CB 0.098 28.882 28.738 0.076 0.000 0.898 50 Q HN 0.180 nan 8.270 nan 0.000 0.426 51 V N 0.160 120.110 119.914 0.060 0.000 2.307 51 V HA -0.240 3.880 4.120 0.001 0.000 0.245 51 V C 1.975 178.040 176.094 -0.049 0.000 1.045 51 V CA 1.796 64.122 62.300 0.043 0.000 1.024 51 V CB -0.903 30.978 31.823 0.097 0.000 0.651 51 V HN 0.624 nan 8.190 nan 0.000 0.449 52 W N 1.423 122.572 121.300 -0.252 0.000 2.358 52 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 52 W C 1.995 178.414 176.519 -0.166 0.000 1.208 52 W CA 2.110 59.295 57.345 -0.267 0.000 1.274 52 W CB -0.303 28.893 29.460 -0.441 0.000 1.138 52 W HN 0.371 nan 8.180 nan 0.000 0.515 53 D N -0.576 119.905 120.400 0.134 0.000 2.224 53 D HA -0.117 4.523 4.640 0.001 0.000 0.205 53 D C 2.134 178.374 176.300 -0.101 0.000 0.965 53 D CA 1.785 55.831 54.000 0.077 0.000 0.852 53 D CB -0.610 40.275 40.800 0.141 0.000 0.947 53 D HN 0.080 nan 8.370 nan 0.000 0.494 54 T N 0.718 115.170 114.554 -0.171 0.000 2.812 54 T HA 0.037 4.387 4.350 0.001 0.000 0.264 54 T C 2.165 176.386 174.700 -0.800 0.000 1.042 54 T CA 0.356 62.306 62.100 -0.250 0.000 1.140 54 T CB -0.008 68.802 68.868 -0.097 0.000 0.870 54 T HN 0.145 nan 8.240 nan 0.000 0.445 55 I N 1.495 121.414 120.570 -1.086 0.000 2.394 55 I HA -0.067 4.103 4.170 0.001 0.000 0.251 55 I C 2.533 178.137 176.117 -0.855 0.000 1.136 55 I CA 0.623 60.964 61.300 -1.599 0.000 1.425 55 I CB -0.371 36.986 38.000 -1.072 0.000 1.079 55 I HN 0.144 nan 8.210 nan 0.000 0.425 56 A N 0.476 122.933 122.820 -0.605 0.000 2.258 56 A HA -0.065 4.256 4.320 0.001 0.000 0.206 56 A C 1.684 179.164 177.584 -0.173 0.000 1.222 56 A CA 1.500 53.318 52.037 -0.366 0.000 0.822 56 A CB -0.923 17.914 19.000 -0.272 0.000 0.804 56 A HN 0.530 nan 8.150 nan 0.000 0.483 57 T N -7.139 107.317 114.554 -0.164 0.000 3.170 57 T HA 0.123 4.473 4.350 0.001 0.000 0.288 57 T C 0.567 175.409 174.700 0.237 0.000 0.992 57 T CA -0.287 61.833 62.100 0.033 0.000 0.909 57 T CB -0.360 68.546 68.868 0.064 0.000 1.133 57 T HN 0.413 nan 8.240 nan 0.000 0.530 58 W N 2.400 123.697 121.300 -0.004 0.000 3.197 58 W HA 0.624 5.283 4.660 -0.001 0.000 0.274 58 W C 1.496 178.019 176.519 0.007 0.000 1.297 58 W CA 0.056 57.409 57.345 0.012 0.000 1.662 58 W CB -0.519 28.957 29.460 0.027 0.000 1.106 58 W HN 0.714 nan 8.180 nan 0.000 0.663 59 G N 0.580 109.500 108.800 0.200 0.000 2.548 59 G HA2 -0.245 3.715 3.960 0.001 0.000 0.208 59 G HA3 -0.245 3.715 3.960 0.001 0.000 0.208 59 G C -0.570 174.390 174.900 0.100 0.000 1.308 59 G CA -0.746 44.425 45.100 0.119 0.000 0.924 59 G HN 0.023 nan 8.290 nan 0.000 0.540 60 E N -0.310 119.935 120.200 0.076 0.000 2.415 60 E HA 0.415 4.765 4.350 0.001 0.000 0.263 60 E C 0.760 177.414 176.600 0.089 0.000 0.995 60 E CA 0.233 56.671 56.400 0.064 0.000 0.915 60 E CB 0.609 30.340 29.700 0.051 0.000 0.951 60 E HN 1.348 nan 8.360 nan 0.000 0.449 61 V N 0.736 120.699 119.914 0.082 0.000 3.158 61 V HA 0.620 4.740 4.120 0.001 0.000 0.311 61 V C -0.472 175.685 176.094 0.105 0.000 1.181 61 V CA -0.905 61.462 62.300 0.112 0.000 1.054 61 V CB 2.142 34.039 31.823 0.123 0.000 1.085 61 V HN 0.565 nan 8.190 nan 0.000 0.446 62 T N 3.013 117.653 114.554 0.143 0.000 2.791 62 T HA 0.611 4.962 4.350 0.001 0.000 0.288 62 T C -0.660 174.156 174.700 0.194 0.000 0.999 62 T CA -0.030 62.152 62.100 0.137 0.000 0.952 62 T CB 0.969 69.892 68.868 0.091 0.000 0.938 62 T HN 0.817 nan 8.240 nan 0.000 0.444 63 L N 5.363 126.706 121.223 0.199 0.000 2.290 63 L HA 0.633 4.973 4.340 0.001 0.000 0.284 63 L C -0.989 176.019 176.870 0.230 0.000 1.078 63 L CA -0.154 54.849 54.840 0.271 0.000 0.815 63 L CB 0.192 42.423 42.059 0.285 0.000 1.162 63 L HN 0.607 nan 8.230 nan 0.000 0.435 64 I N 3.692 124.417 120.570 0.259 0.000 2.545 64 I HA 0.335 4.505 4.170 0.001 0.000 0.292 64 I C -0.478 175.758 176.117 0.199 0.000 1.040 64 I CA -0.591 60.776 61.300 0.112 0.000 1.068 64 I CB 2.134 40.188 38.000 0.090 0.000 1.251 64 I HN 0.592 nan 8.210 nan 0.000 0.424 65 S N 5.319 121.073 115.700 0.090 0.000 2.433 65 S HA 0.387 4.857 4.470 0.001 0.000 0.310 65 S C -0.983 173.691 174.600 0.123 0.000 1.097 65 S CA -0.310 57.992 58.200 0.169 0.000 1.103 65 S CB 0.233 63.537 63.200 0.173 0.000 0.992 65 S HN 0.683 nan 8.310 nan 0.000 0.469 66 H N 3.217 122.326 119.070 0.064 0.000 2.800 66 H HA 0.537 5.093 4.556 0.001 0.000 0.322 66 H C 0.029 175.387 175.328 0.050 0.000 0.979 66 H CA -0.470 55.598 56.048 0.032 0.000 1.277 66 H CB 1.031 30.811 29.762 0.030 0.000 1.484 66 H HN 0.794 nan 8.280 nan 0.000 0.512 67 T N 0.787 115.526 114.554 0.308 0.000 2.858 67 T HA 0.518 4.869 4.350 0.001 0.000 0.285 67 T C 1.209 176.043 174.700 0.224 0.000 1.052 67 T CA -0.294 61.941 62.100 0.225 0.000 1.009 67 T CB 1.310 70.257 68.868 0.132 0.000 1.241 67 T HN 0.503 nan 8.240 nan 0.000 0.542 68 A N -0.036 122.872 122.820 0.147 0.000 2.121 68 A HA 0.058 4.378 4.320 0.001 0.000 0.218 68 A C 1.628 179.260 177.584 0.080 0.000 1.154 68 A CA 1.332 53.439 52.037 0.117 0.000 0.679 68 A CB -0.745 18.308 19.000 0.087 0.000 0.795 68 A HN 0.845 nan 8.150 nan 0.000 0.458 69 D N -1.058 119.381 120.400 0.066 0.000 2.380 69 D HA 0.406 5.046 4.640 0.001 0.000 0.212 69 D C 0.610 176.917 176.300 0.011 0.000 1.021 69 D CA 1.171 55.193 54.000 0.037 0.000 0.884 69 D CB 0.422 41.245 40.800 0.038 0.000 1.001 69 D HN 0.399 nan 8.370 nan 0.000 0.506 70 A N 0.368 123.188 122.820 0.001 0.000 2.605 70 A HA 0.615 4.936 4.320 0.001 0.000 0.294 70 A C -1.662 175.848 177.584 -0.125 0.000 1.062 70 A CA -0.623 51.381 52.037 -0.055 0.000 0.682 70 A CB 1.128 20.110 19.000 -0.030 0.000 1.278 70 A HN 0.012 nan 8.150 nan 0.000 0.410 71 I N 2.033 122.473 120.570 -0.216 0.000 2.411 71 I HA 0.356 4.526 4.170 0.001 0.000 0.284 71 I C -1.034 174.924 176.117 -0.265 0.000 1.012 71 I CA -0.223 60.881 61.300 -0.327 0.000 1.119 71 I CB 1.294 38.999 38.000 -0.492 0.000 1.261 71 I HN 0.454 nan 8.210 nan 0.000 0.448 72 L N 6.855 127.911 121.223 -0.279 0.000 2.296 72 L HA 0.510 4.850 4.340 0.001 0.000 0.286 72 L C -0.328 176.122 176.870 -0.699 0.000 1.023 72 L CA -0.533 54.039 54.840 -0.446 0.000 0.812 72 L CB 1.363 43.186 42.059 -0.393 0.000 1.223 72 L HN 0.552 nan 8.230 nan 0.000 0.421 73 E N 3.805 123.598 120.200 -0.677 0.000 2.176 73 E HA 0.493 4.843 4.350 0.001 0.000 0.267 73 E C -1.545 174.746 176.600 -0.516 0.000 0.893 73 E CA -0.561 55.516 56.400 -0.537 0.000 0.761 73 E CB 1.872 31.398 29.700 -0.291 0.000 1.133 73 E HN 0.240 nan 8.360 nan 0.000 0.409 74 F N 2.091 122.046 119.950 0.008 0.000 2.403 74 F HA 0.321 4.848 4.527 0.000 0.000 0.355 74 F C 0.333 176.139 175.800 0.010 0.000 1.119 74 F CA -0.985 57.018 58.000 0.005 0.000 1.007 74 F CB 1.205 40.209 39.000 0.005 0.000 1.194 74 F HN 0.173 nan 8.300 nan 0.000 0.443 75 K N 3.278 123.770 120.400 0.153 0.000 2.248 75 K HA 0.658 4.978 4.320 0.001 0.000 0.281 75 K C -0.418 176.231 176.600 0.083 0.000 1.054 75 K CA 0.030 56.374 56.287 0.095 0.000 0.903 75 K CB 0.666 33.200 32.500 0.056 0.000 1.077 75 K HN 0.905 nan 8.250 nan 0.000 0.474 76 S N 1.884 117.623 115.700 0.066 0.000 2.688 76 S HA 0.143 4.613 4.470 0.001 0.000 0.266 76 S C -1.381 173.229 174.600 0.017 0.000 1.061 76 S CA -1.235 56.988 58.200 0.038 0.000 0.844 76 S CB 0.425 63.642 63.200 0.028 0.000 1.103 76 S HN 0.600 nan 8.310 nan 0.000 0.471 77 E N 0.689 120.890 120.200 0.002 0.000 2.313 77 E HA 0.381 4.731 4.350 0.001 0.000 0.276 77 E C -0.543 176.021 176.600 -0.060 0.000 1.031 77 E CA -0.542 55.846 56.400 -0.021 0.000 0.857 77 E CB 0.703 30.398 29.700 -0.007 0.000 1.040 77 E HN 0.430 nan 8.360 nan 0.000 0.408 78 L N 5.574 126.708 121.223 -0.147 0.000 2.513 78 L HA 0.093 4.434 4.340 0.001 0.000 0.272 78 L C -1.590 175.247 176.870 -0.054 0.000 1.187 78 L CA -1.375 53.334 54.840 -0.219 0.000 0.895 78 L CB -0.267 41.397 42.059 -0.657 0.000 1.147 78 L HN 0.314 nan 8.230 nan 0.000 0.483 79 P HA 0.083 nan 4.420 nan 0.000 0.274 79 P C -0.413 177.004 177.300 0.196 0.000 1.246 79 P CA -0.475 62.674 63.100 0.081 0.000 0.795 79 P CB 0.514 32.229 31.700 0.025 0.000 1.006 80 T N 0.432 115.034 114.554 0.079 0.000 2.919 80 T HA 0.441 4.792 4.350 0.001 0.000 0.302 80 T C 0.636 175.252 174.700 -0.140 0.000 1.031 80 T CA 0.285 62.427 62.100 0.070 0.000 1.127 80 T CB 0.363 69.234 68.868 0.004 0.000 0.952 80 T HN 0.569 nan 8.240 nan 0.000 0.540 81 G N 1.397 110.009 108.800 -0.313 0.000 2.416 81 G HA2 0.595 4.555 3.960 0.001 0.000 0.329 81 G HA3 0.595 4.555 3.960 0.001 0.000 0.329 81 G C -0.832 173.540 174.900 -0.880 0.000 1.173 81 G CA -0.531 43.802 45.100 -1.278 0.000 0.929 81 G HN 0.640 nan 8.290 nan 0.000 0.475 82 T N 1.386 115.440 114.554 -0.833 0.000 2.848 82 T HA 0.354 4.705 4.350 0.001 0.000 0.285 82 T C -0.794 173.734 174.700 -0.287 0.000 0.995 82 T CA -0.539 61.343 62.100 -0.364 0.000 0.970 82 T CB 1.106 69.844 68.868 -0.217 0.000 0.976 82 T HN 0.482 nan 8.240 nan 0.000 0.441 83 H N 3.191 122.295 119.070 0.056 0.000 2.668 83 H HA 0.541 5.098 4.556 0.000 0.000 0.303 83 H C 0.338 175.673 175.328 0.012 0.000 1.074 83 H CA -0.012 56.091 56.048 0.091 0.000 1.406 83 H CB 0.716 30.545 29.762 0.112 0.000 1.442 83 H HN 0.435 nan 8.280 nan 0.000 0.482 84 R N 1.834 122.401 120.500 0.111 0.000 2.633 84 R HA 0.094 4.434 4.340 0.001 0.000 0.256 84 R C -0.797 175.548 176.300 0.075 0.000 1.131 84 R CA -0.488 55.606 56.100 -0.009 0.000 0.994 84 R CB 0.722 30.891 30.300 -0.218 0.000 1.261 84 R HN 1.019 nan 8.270 nan 0.000 0.446 85 H N 2.310 121.429 119.070 0.082 0.000 2.903 85 H HA -0.191 4.365 4.556 0.001 0.000 0.285 85 H C 0.742 176.174 175.328 0.172 0.000 1.231 85 H CA 0.787 56.888 56.048 0.088 0.000 1.135 85 H CB -0.803 28.986 29.762 0.045 0.000 1.328 85 H HN 1.128 nan 8.280 nan 0.000 0.388 86 G N -1.414 107.523 108.800 0.227 0.000 2.159 86 G HA2 -0.330 3.630 3.960 0.001 0.000 0.256 86 G HA3 -0.330 3.630 3.960 0.001 0.000 0.256 86 G C -0.312 174.574 174.900 -0.024 0.000 0.977 86 G CA 0.699 45.851 45.100 0.086 0.000 0.652 86 G HN 0.528 nan 8.290 nan 0.000 0.531 87 Y N -1.744 118.603 120.300 0.078 0.000 2.609 87 Y HA 0.671 5.222 4.550 0.001 0.000 0.342 87 Y C -0.396 175.566 175.900 0.104 0.000 1.058 87 Y CA -1.655 56.489 58.100 0.073 0.000 1.055 87 Y CB 1.373 39.862 38.460 0.048 0.000 1.292 87 Y HN 0.116 nan 8.280 nan 0.000 0.476 88 F N 3.762 123.723 119.950 0.019 0.000 2.308 88 F HA 0.448 4.975 4.527 0.001 0.000 0.370 88 F C -0.697 174.989 175.800 -0.190 0.000 1.100 88 F CA -0.997 56.841 58.000 -0.270 0.000 1.108 88 F CB 0.138 38.877 39.000 -0.434 0.000 1.293 88 F HN 0.357 nan 8.300 nan 0.000 0.478 89 N N 7.745 126.213 118.700 -0.386 0.000 2.434 89 N HA 0.300 5.041 4.740 0.001 0.000 0.272 89 N C -0.714 174.462 175.510 -0.557 0.000 1.040 89 N CA -0.332 52.520 53.050 -0.330 0.000 0.956 89 N CB 1.941 40.371 38.487 -0.096 0.000 1.108 89 N HN 0.537 nan 8.380 nan 0.000 0.481 90 L N 1.478 122.391 121.223 -0.517 0.000 2.350 90 L HA 0.480 4.821 4.340 0.001 0.000 0.275 90 L C 1.307 178.001 176.870 -0.293 0.000 1.099 90 L CA -0.812 53.783 54.840 -0.408 0.000 0.808 90 L CB 0.364 42.241 42.059 -0.303 0.000 1.149 90 L HN 0.484 nan 8.230 nan 0.000 0.442 91 R N 1.620 121.996 120.500 -0.206 0.000 2.459 91 R HA 0.581 4.922 4.340 0.001 0.000 0.281 91 R C 0.403 176.629 176.300 -0.122 0.000 1.050 91 R CA -0.072 55.938 56.100 -0.149 0.000 1.055 91 R CB 0.433 30.666 30.300 -0.112 0.000 1.045 91 R HN 0.854 nan 8.270 nan 0.000 0.495 92 G N -0.105 108.630 108.800 -0.109 0.000 2.299 92 G HA2 0.550 4.511 3.960 0.001 0.000 0.256 92 G HA3 0.550 4.511 3.960 0.001 0.000 0.256 92 G C 0.069 174.928 174.900 -0.068 0.000 1.259 92 G CA 0.581 45.624 45.100 -0.094 0.000 0.943 92 G HN 1.239 nan 8.290 nan 0.000 0.479 93 K N 2.486 122.848 120.400 -0.064 0.000 2.580 93 K HA 0.553 4.873 4.320 0.001 0.000 0.258 93 K C 0.464 177.040 176.600 -0.039 0.000 0.936 93 K CA -0.036 56.225 56.287 -0.043 0.000 0.852 93 K CB 0.323 32.803 32.500 -0.034 0.000 1.329 93 K HN 1.093 nan 8.250 nan 0.000 0.430 94 N N -0.008 118.675 118.700 -0.028 0.000 2.815 94 N HA -0.270 4.471 4.740 0.001 0.000 0.247 94 N C 1.109 176.603 175.510 -0.027 0.000 1.030 94 N CA 3.189 56.228 53.050 -0.019 0.000 0.881 94 N CB -0.941 37.541 38.487 -0.009 0.000 1.134 94 N HN 2.390 nan 8.380 nan 0.000 0.582 95 G N -0.902 107.870 108.800 -0.047 0.000 2.213 95 G HA2 -0.264 3.696 3.960 0.001 0.000 0.226 95 G HA3 -0.264 3.696 3.960 0.001 0.000 0.226 95 G C -0.209 174.622 174.900 -0.115 0.000 0.992 95 G CA 0.395 45.456 45.100 -0.065 0.000 0.632 95 G HN 0.580 nan 8.290 nan 0.000 0.511 96 L N 2.623 123.775 121.223 -0.118 0.000 2.264 96 L HA 0.820 5.161 4.340 0.001 0.000 0.289 96 L C 0.351 177.114 176.870 -0.179 0.000 1.044 96 L CA 0.147 54.876 54.840 -0.185 0.000 0.807 96 L CB 1.473 43.454 42.059 -0.130 0.000 1.192 96 L HN 0.807 nan 8.230 nan 0.000 0.425 97 S N 2.832 118.387 115.700 -0.241 0.000 2.794 97 S HA 1.066 5.537 4.470 0.001 0.000 0.299 97 S C -0.277 174.126 174.600 -0.328 0.000 1.179 97 S CA -0.188 57.859 58.200 -0.255 0.000 0.838 97 S CB 1.489 64.551 63.200 -0.230 0.000 1.206 97 S HN 1.466 nan 8.310 nan 0.000 0.523 98 G N -0.220 108.299 108.800 -0.469 0.000 2.350 98 G HA2 0.372 4.333 3.960 0.001 0.000 0.282 98 G HA3 0.372 4.333 3.960 0.001 0.000 0.282 98 G C -2.234 172.121 174.900 -0.908 0.000 1.314 98 G CA -0.871 43.887 45.100 -0.570 0.000 0.915 98 G HN 1.045 nan 8.290 nan 0.000 0.499 99 H N -0.669 118.314 119.070 -0.144 0.000 2.877 99 H HA 0.577 5.133 4.556 0.000 0.000 0.347 99 H C -0.874 174.499 175.328 0.074 0.000 1.042 99 H CA -0.342 55.650 56.048 -0.094 0.000 1.276 99 H CB 1.777 31.384 29.762 -0.258 0.000 1.681 99 H HN 0.502 nan 8.280 nan 0.000 0.521 100 I N 2.266 122.968 120.570 0.220 0.000 2.465 100 I HA 0.262 4.432 4.170 0.001 0.000 0.291 100 I C 0.600 176.785 176.117 0.115 0.000 1.014 100 I CA -0.700 60.693 61.300 0.155 0.000 1.093 100 I CB 2.146 40.143 38.000 -0.005 0.000 1.267 100 I HN 0.260 nan 8.210 nan 0.000 0.431 101 R N 4.630 125.110 120.500 -0.034 0.000 3.268 101 R HA 0.259 4.600 4.340 0.001 0.000 0.217 101 R C 1.036 177.168 176.300 -0.280 0.000 1.568 101 R CA -0.102 55.811 56.100 -0.312 0.000 1.322 101 R CB 0.564 30.653 30.300 -0.352 0.000 1.280 101 R HN 0.873 nan 8.270 nan 0.000 0.667 102 A N 1.418 123.983 122.820 -0.425 0.000 1.948 102 A HA -0.223 4.097 4.320 0.001 0.000 0.220 102 A C 2.142 179.401 177.584 -0.540 0.000 1.177 102 A CA 2.327 53.828 52.037 -0.893 0.000 0.636 102 A CB -0.449 17.744 19.000 -1.345 0.000 0.815 102 A HN 0.651 nan 8.150 nan 0.000 0.449 103 T N -3.155 111.192 114.554 -0.345 0.000 2.881 103 T HA -0.079 4.271 4.350 0.001 0.000 0.270 103 T C 1.797 176.386 174.700 -0.184 0.000 1.068 103 T CA 1.680 63.638 62.100 -0.238 0.000 1.131 103 T CB -0.468 68.281 68.868 -0.198 0.000 0.871 103 T HN 0.259 nan 8.240 nan 0.000 0.479 104 S N 0.228 115.822 115.700 -0.177 0.000 2.515 104 S HA 0.100 4.570 4.470 0.001 0.000 0.231 104 S C 1.204 175.755 174.600 -0.081 0.000 0.987 104 S CA -0.002 58.130 58.200 -0.114 0.000 0.936 104 S CB -0.727 62.420 63.200 -0.087 0.000 0.766 104 S HN 0.777 nan 8.310 nan 0.000 0.528 105 C N 3.142 122.395 119.300 -0.079 0.000 2.627 105 C HA 0.254 4.714 4.460 0.001 0.000 0.404 105 C C 1.389 176.329 174.990 -0.083 0.000 1.340 105 C CA -0.300 58.724 59.018 0.010 0.000 1.758 105 C CB -0.290 27.558 27.740 0.179 0.000 2.501 105 C HN 0.403 nan 8.230 nan 0.000 0.588 106 Q N 2.973 122.653 119.800 -0.199 0.000 2.378 106 Q HA 0.262 4.603 4.340 0.001 0.000 0.229 106 Q C 0.028 175.557 176.000 -0.784 0.000 0.882 106 Q CA 0.829 56.324 55.803 -0.514 0.000 0.936 106 Q CB 0.372 28.691 28.738 -0.699 0.000 1.092 106 Q HN 0.836 nan 8.270 nan 0.000 0.535 107 H N -0.763 118.266 119.070 -0.069 0.000 2.996 107 H HA 0.516 5.072 4.556 0.000 0.000 0.368 107 H C -0.635 174.762 175.328 0.114 0.000 1.185 107 H CA -0.605 55.416 56.048 -0.045 0.000 1.160 107 H CB 1.914 31.435 29.762 -0.401 0.000 1.820 107 H HN -0.097 nan 8.280 nan 0.000 0.547 108 I N 1.410 122.097 120.570 0.194 0.000 2.499 108 I HA 0.518 4.689 4.170 0.001 0.000 0.288 108 I C -0.377 175.778 176.117 0.062 0.000 1.048 108 I CA -0.791 60.463 61.300 -0.076 0.000 1.062 108 I CB 2.022 39.858 38.000 -0.274 0.000 1.238 108 I HN 0.551 nan 8.210 nan 0.000 0.426 109 A N 6.095 128.917 122.820 0.004 0.000 2.342 109 A HA 0.816 5.136 4.320 0.001 0.000 0.323 109 A C -1.280 176.219 177.584 -0.142 0.000 1.125 109 A CA -0.330 51.774 52.037 0.111 0.000 0.785 109 A CB 0.684 19.885 19.000 0.335 0.000 1.221 109 A HN 0.563 nan 8.150 nan 0.000 0.463 110 F N 2.474 122.427 119.950 0.004 0.000 2.332 110 F HA 0.472 5.000 4.527 0.002 0.000 0.368 110 F C -0.007 175.894 175.800 0.169 0.000 1.110 110 F CA -0.087 57.933 58.000 0.034 0.000 1.087 110 F CB 1.190 40.027 39.000 -0.272 0.000 1.235 110 F HN 0.331 nan 8.300 nan 0.000 0.470 111 I N 3.504 124.270 120.570 0.327 0.000 2.378 111 I HA 0.313 4.484 4.170 0.001 0.000 0.291 111 I C -0.548 175.680 176.117 0.185 0.000 0.992 111 I CA -0.561 60.863 61.300 0.207 0.000 1.154 111 I CB 1.644 39.694 38.000 0.083 0.000 1.315 111 I HN 0.493 nan 8.210 nan 0.000 0.448 112 E N 7.755 128.060 120.200 0.174 0.000 2.186 112 E HA 0.502 4.852 4.350 0.001 0.000 0.255 112 E C -0.887 175.761 176.600 0.080 0.000 0.881 112 E CA -0.687 55.774 56.400 0.102 0.000 0.752 112 E CB 1.748 31.540 29.700 0.153 0.000 1.176 112 E HN 0.591 nan 8.360 nan 0.000 0.421 113 R N 1.141 121.683 120.500 0.070 0.000 2.781 113 R HA 0.527 4.868 4.340 0.001 0.000 0.268 113 R C -1.108 175.257 176.300 0.108 0.000 1.047 113 R CA -1.138 55.015 56.100 0.087 0.000 0.925 113 R CB 1.374 31.735 30.300 0.101 0.000 1.246 113 R HN 0.047 nan 8.270 nan 0.000 0.456 114 K N 0.378 120.847 120.400 0.114 0.000 2.164 114 K HA 0.447 4.768 4.320 0.001 0.000 0.258 114 K C -1.392 175.327 176.600 0.199 0.000 0.951 114 K CA -0.592 55.772 56.287 0.128 0.000 0.844 114 K CB 1.490 34.031 32.500 0.068 0.000 1.099 114 K HN 0.353 nan 8.250 nan 0.000 0.435 120 T N -1.924 112.682 114.554 0.087 0.000 2.906 120 T HA 0.894 5.245 4.350 0.001 0.000 0.295 120 T C -1.075 173.596 174.700 -0.049 0.000 1.075 120 T CA -0.870 61.294 62.100 0.107 0.000 1.005 120 T CB 2.355 71.401 68.868 0.296 0.000 1.136 120 T HN 0.507 nan 8.240 nan 0.000 0.498 121 A N 1.706 124.405 122.820 -0.201 0.000 2.375 121 A HA 0.822 5.142 4.320 0.001 0.000 0.295 121 A C -0.130 177.054 177.584 -0.666 0.000 1.066 121 A CA -0.632 51.048 52.037 -0.595 0.000 0.722 121 A CB 1.070 19.454 19.000 -1.027 0.000 1.206 121 A HN 1.645 nan 8.150 nan 0.000 0.435 122 S N 0.528 115.886 115.700 -0.570 0.000 2.595 122 S HA 0.821 5.291 4.470 0.001 0.000 0.281 122 S C -1.026 173.451 174.600 -0.204 0.000 1.117 122 S CA -0.739 57.066 58.200 -0.659 0.000 0.873 122 S CB 1.731 64.048 63.200 -1.473 0.000 1.108 122 S HN 1.030 nan 8.310 nan 0.000 0.477 123 V N 1.924 121.683 119.914 -0.259 0.000 2.376 123 V HA 0.511 4.631 4.120 0.001 0.000 0.287 123 V C -0.680 175.165 176.094 -0.415 0.000 1.015 123 V CA -0.597 61.431 62.300 -0.454 0.000 0.834 123 V CB 1.233 32.799 31.823 -0.428 0.000 1.001 123 V HN 0.820 nan 8.190 nan 0.000 0.428 124 V N 5.312 124.920 119.914 -0.510 0.000 2.435 124 V HA 0.533 4.653 4.120 0.001 0.000 0.290 124 V C -0.559 175.070 176.094 -0.775 0.000 1.030 124 V CA -0.512 61.471 62.300 -0.529 0.000 0.881 124 V CB 1.591 33.098 31.823 -0.526 0.000 0.983 124 V HN 0.666 nan 8.190 nan 0.000 0.445 125 F N 4.222 123.721 119.950 -0.751 0.000 2.388 125 F HA 0.626 5.153 4.527 0.001 0.000 0.358 125 F C -0.147 175.344 175.800 -0.515 0.000 1.122 125 F CA -0.383 57.285 58.000 -0.553 0.000 1.056 125 F CB 1.049 39.583 39.000 -0.777 0.000 1.155 125 F HN 0.302 nan 8.300 nan 0.000 0.461 126 F N 1.806 121.763 119.950 0.010 0.000 2.425 126 F HA 0.349 4.877 4.527 0.000 0.000 0.331 126 F C 0.691 176.470 175.800 -0.036 0.000 1.085 126 F CA -0.792 57.200 58.000 -0.014 0.000 1.028 126 F CB 0.706 39.644 39.000 -0.103 0.000 1.177 126 F HN 0.395 nan 8.300 nan 0.000 0.487 127 N N 0.517 119.336 118.700 0.198 0.000 2.347 127 N HA 0.286 5.026 4.740 0.001 0.000 0.253 127 N C 0.790 176.325 175.510 0.042 0.000 1.274 127 N CA 0.344 53.452 53.050 0.097 0.000 0.941 127 N CB 1.221 39.775 38.487 0.111 0.000 1.200 127 N HN 0.706 nan 8.380 nan 0.000 0.514 128 A N 0.671 123.494 122.820 0.004 0.000 2.014 128 A HA -0.035 4.286 4.320 0.001 0.000 0.218 128 A C 1.269 178.871 177.584 0.031 0.000 1.163 128 A CA 0.892 52.917 52.037 -0.019 0.000 0.652 128 A CB -0.234 18.752 19.000 -0.025 0.000 0.808 128 A HN 0.649 nan 8.150 nan 0.000 0.449 129 N N -0.319 118.416 118.700 0.058 0.000 2.461 129 N HA 0.080 4.820 4.740 0.001 0.000 0.188 129 N C 1.116 176.698 175.510 0.120 0.000 1.134 129 N CA 0.990 54.089 53.050 0.081 0.000 0.878 129 N CB 0.242 38.776 38.487 0.078 0.000 0.972 129 N HN 0.628 nan 8.380 nan 0.000 0.456 130 G N -0.080 108.800 108.800 0.133 0.000 2.148 130 G HA2 -0.254 3.706 3.960 0.001 0.000 0.254 130 G HA3 -0.254 3.706 3.960 0.001 0.000 0.254 130 G C 0.212 175.342 174.900 0.384 0.000 0.981 130 G CA 0.345 45.573 45.100 0.214 0.000 0.670 130 G HN 0.624 nan 8.290 nan 0.000 0.528 131 A N -0.412 122.590 122.820 0.303 0.000 2.279 131 A HA 0.996 5.317 4.320 0.001 0.000 0.303 131 A C 0.828 178.549 177.584 0.228 0.000 1.108 131 A CA 0.782 52.977 52.037 0.263 0.000 0.830 131 A CB 0.995 20.091 19.000 0.160 0.000 1.106 131 A HN 1.979 nan 8.150 nan 0.000 0.493 135 K N 1.374 121.963 120.400 0.314 0.000 2.444 135 K HA 0.813 5.133 4.320 0.001 0.000 0.252 135 K C -1.723 175.104 176.600 0.378 0.000 0.993 135 K CA -0.946 55.474 56.287 0.221 0.000 0.847 135 K CB 3.222 35.869 32.500 0.244 0.000 1.340 135 K HN 0.663 nan 8.250 nan 0.000 0.446 136 I N 1.979 122.696 120.570 0.246 0.000 2.478 136 I HA 0.350 4.520 4.170 0.001 0.000 0.287 136 I C -1.249 174.929 176.117 0.100 0.000 1.042 136 I CA -0.668 60.782 61.300 0.250 0.000 1.067 136 I CB 1.063 39.194 38.000 0.218 0.000 1.233 136 I HN 0.365 nan 8.210 nan 0.000 0.431 137 F N 5.500 125.498 119.950 0.080 0.000 2.450 137 F HA 0.513 5.040 4.527 0.001 0.000 0.332 137 F C 0.321 176.147 175.800 0.043 0.000 1.093 137 F CA -0.553 57.465 58.000 0.031 0.000 1.003 137 F CB 1.460 40.458 39.000 -0.005 0.000 1.151 137 F HN 0.137 nan 8.300 nan 0.000 0.474 138 L N 2.084 123.380 121.223 0.122 0.000 2.473 138 L HA 0.333 4.673 4.340 0.001 0.000 0.268 138 L C 1.007 177.938 176.870 0.101 0.000 1.215 138 L CA -0.320 54.577 54.840 0.094 0.000 0.823 138 L CB 0.104 42.128 42.059 -0.059 0.000 1.099 138 L HN 0.744 nan 8.230 nan 0.000 0.483 139 G N 1.318 110.170 108.800 0.086 0.000 2.599 139 G HA2 0.532 4.492 3.960 0.001 0.000 0.264 139 G HA3 0.532 4.492 3.960 0.001 0.000 0.264 139 G C -0.473 174.447 174.900 0.034 0.000 1.200 139 G CA -0.602 44.537 45.100 0.065 0.000 0.896 139 G HN 0.661 nan 8.290 nan 0.000 0.536 140 R N -0.989 119.528 120.500 0.029 0.000 2.867 140 R HA 0.590 4.931 4.340 0.001 0.000 0.268 140 R C 0.032 176.340 176.300 0.013 0.000 1.014 140 R CA -0.415 55.695 56.100 0.017 0.000 0.946 140 R CB 0.688 31.000 30.300 0.019 0.000 1.208 140 R HN 0.631 nan 8.270 nan 0.000 0.477 141 D N 0.422 120.827 120.400 0.008 0.000 2.346 141 D HA 0.274 4.914 4.640 0.001 0.000 0.249 141 D C 1.494 177.799 176.300 0.007 0.000 1.308 141 D CA 0.410 54.413 54.000 0.006 0.000 0.987 141 D CB -0.039 40.762 40.800 0.002 0.000 1.114 141 D HN 0.639 nan 8.370 nan 0.000 0.529 142 S N -2.382 113.321 115.700 0.006 0.000 2.370 142 S HA 0.104 4.574 4.470 0.001 0.000 0.226 142 S C 1.761 176.364 174.600 0.005 0.000 1.033 142 S CA 2.645 60.849 58.200 0.006 0.000 1.011 142 S CB -0.863 62.339 63.200 0.004 0.000 0.852 142 S HN 1.487 nan 8.310 nan 0.000 0.457 143 H N -0.857 118.215 119.070 0.004 0.000 2.533 143 H HA 0.710 5.267 4.556 0.001 0.000 0.281 143 H C 1.143 176.474 175.328 0.005 0.000 1.238 143 H CA 0.714 56.764 56.048 0.004 0.000 1.024 143 H CB -1.387 28.377 29.762 0.003 0.000 1.604 143 H HN 1.182 nan 8.280 nan 0.000 0.531 144 R N 0.379 120.884 120.500 0.007 0.000 3.627 144 R HA -0.149 4.191 4.340 0.001 0.000 0.281 144 R C 0.249 176.556 176.300 0.011 0.000 1.140 144 R CA 1.414 57.520 56.100 0.011 0.000 0.761 144 R CB -3.067 27.241 30.300 0.013 0.000 1.181 144 R HN 0.706 nan 8.270 nan 0.000 0.472 145 Q N -0.353 119.451 119.800 0.006 0.000 2.227 145 Q HA 0.632 4.972 4.340 0.001 0.000 0.245 145 Q C 0.703 176.702 176.000 -0.001 0.000 0.926 145 Q CA -1.229 54.576 55.803 0.003 0.000 0.895 145 Q CB 1.185 29.922 28.738 -0.002 0.000 1.230 145 Q HN 0.587 nan 8.270 nan 0.000 0.450 146 L N 2.498 123.715 121.223 -0.009 0.000 2.455 146 L HA -0.010 4.330 4.340 0.001 0.000 0.272 146 L C 0.028 176.880 176.870 -0.031 0.000 1.174 146 L CA -0.655 54.170 54.840 -0.024 0.000 0.869 146 L CB 0.049 42.078 42.059 -0.049 0.000 1.130 146 L HN 0.370 nan 8.230 nan 0.000 0.474 147 L N 3.635 124.839 121.223 -0.032 0.000 2.654 147 L HA -0.084 4.256 4.340 0.001 0.000 0.271 147 L C 1.603 178.438 176.870 -0.059 0.000 1.169 147 L CA 0.725 55.544 54.840 -0.035 0.000 0.947 147 L CB 0.808 42.850 42.059 -0.028 0.000 1.232 147 L HN 0.792 nan 8.230 nan 0.000 0.486 148 S N 2.498 118.170 115.700 -0.047 0.000 2.400 148 S HA -0.203 4.268 4.470 0.001 0.000 0.232 148 S C 1.895 176.450 174.600 -0.075 0.000 1.025 148 S CA 0.738 58.907 58.200 -0.052 0.000 0.993 148 S CB -0.359 62.820 63.200 -0.035 0.000 0.808 148 S HN 0.669 nan 8.310 nan 0.000 0.478 149 A N 1.586 124.361 122.820 -0.075 0.000 1.933 149 A HA -0.092 4.229 4.320 0.001 0.000 0.218 149 A C 2.364 179.836 177.584 -0.186 0.000 1.175 149 A CA 1.415 53.394 52.037 -0.096 0.000 0.628 149 A CB -0.599 18.364 19.000 -0.062 0.000 0.814 149 A HN 0.662 nan 8.150 nan 0.000 0.444 150 Q N -0.782 118.897 119.800 -0.201 0.000 2.163 150 Q HA -0.008 4.332 4.340 0.001 0.000 0.198 150 Q C 2.110 177.901 176.000 -0.349 0.000 0.954 150 Q CA 1.116 56.699 55.803 -0.366 0.000 0.851 150 Q CB -0.156 28.459 28.738 -0.204 0.000 0.928 150 Q HN 0.472 nan 8.270 nan 0.000 0.459 151 V N 1.837 121.640 119.914 -0.185 0.000 2.343 151 V HA -0.278 3.842 4.120 0.001 0.000 0.247 151 V C 2.231 178.297 176.094 -0.047 0.000 1.051 151 V CA 2.440 64.680 62.300 -0.100 0.000 1.036 151 V CB -1.257 30.520 31.823 -0.076 0.000 0.654 151 V HN 0.567 nan 8.190 nan 0.000 0.451 152 D N -0.255 120.087 120.400 -0.098 0.000 2.117 152 D HA -0.084 4.556 4.640 0.001 0.000 0.197 152 D C 2.121 178.348 176.300 -0.122 0.000 0.987 152 D CA 1.617 55.568 54.000 -0.081 0.000 0.829 152 D CB -0.418 40.335 40.800 -0.078 0.000 0.961 152 D HN 0.566 nan 8.370 nan 0.000 0.460 153 A N -1.161 121.503 122.820 -0.259 0.000 2.014 153 A HA 0.247 4.567 4.320 0.001 0.000 0.218 153 A C 1.969 179.349 177.584 -0.341 0.000 1.163 153 A CA 1.348 53.173 52.037 -0.352 0.000 0.652 153 A CB -0.561 18.017 19.000 -0.704 0.000 0.808 153 A HN 0.510 nan 8.150 nan 0.000 0.449 154 F N 0.777 120.417 119.950 -0.516 0.000 2.039 154 F HA -0.119 4.409 4.527 0.001 0.000 0.294 154 F C 2.355 178.126 175.800 -0.048 0.000 1.130 154 F CA 1.880 59.747 58.000 -0.222 0.000 1.189 154 F CB -0.333 38.580 39.000 -0.144 0.000 0.983 154 F HN 0.094 nan 8.300 nan 0.000 0.471 155 R N 0.124 120.659 120.500 0.058 0.000 2.127 155 R HA -0.154 4.186 4.340 0.001 0.000 0.238 155 R C 2.313 178.529 176.300 -0.139 0.000 1.134 155 R CA 1.145 57.218 56.100 -0.045 0.000 0.975 155 R CB -0.747 29.578 30.300 0.042 0.000 0.865 155 R HN 0.433 nan 8.270 nan 0.000 0.447 156 A N 0.877 123.631 122.820 -0.110 0.000 1.897 156 A HA -0.096 4.224 4.320 0.001 0.000 0.215 156 A C 2.027 179.534 177.584 -0.128 0.000 1.181 156 A CA 0.740 52.721 52.037 -0.094 0.000 0.620 156 A CB -0.338 18.633 19.000 -0.048 0.000 0.821 156 A HN 0.228 nan 8.150 nan 0.000 0.443 157 L N -0.174 120.977 121.223 -0.120 0.000 2.093 157 L HA -0.004 4.336 4.340 0.001 0.000 0.208 157 L C 2.583 179.155 176.870 -0.496 0.000 1.085 157 L CA 1.988 56.738 54.840 -0.150 0.000 0.755 157 L CB -0.721 41.405 42.059 0.111 0.000 0.904 157 L HN 0.338 nan 8.230 nan 0.000 0.435 158 A N -0.650 121.704 122.820 -0.778 0.000 1.858 158 A HA -0.227 4.093 4.320 0.001 0.000 0.216 158 A C 2.492 179.780 177.584 -0.493 0.000 1.190 158 A CA 2.297 53.726 52.037 -1.014 0.000 0.617 158 A CB -1.274 17.204 19.000 -0.870 0.000 0.827 158 A HN 0.646 nan 8.150 nan 0.000 0.443 159 S N -0.384 115.131 115.700 -0.310 0.000 2.382 159 S HA -0.100 4.370 4.470 0.001 0.000 0.228 159 S C 1.942 176.450 174.600 -0.153 0.000 1.027 159 S CA 1.866 59.956 58.200 -0.183 0.000 0.991 159 S CB -0.980 62.146 63.200 -0.123 0.000 0.823 159 S HN 0.856 nan 8.310 nan 0.000 0.469 160 E N 1.299 121.406 120.200 -0.156 0.000 2.118 160 E HA -0.006 4.344 4.350 0.001 0.000 0.195 160 E C 1.965 178.501 176.600 -0.106 0.000 0.992 160 E CA 1.526 57.863 56.400 -0.105 0.000 0.804 160 E CB -0.997 28.655 29.700 -0.080 0.000 0.741 160 E HN 0.509 nan 8.360 nan 0.000 0.458 161 L N -0.906 120.217 121.223 -0.166 0.000 2.209 161 L HA 0.341 4.681 4.340 0.001 0.000 0.207 161 L C 1.772 178.583 176.870 -0.099 0.000 1.094 161 L CA 1.732 56.495 54.840 -0.130 0.000 0.790 161 L CB 0.137 42.086 42.059 -0.183 0.000 0.932 161 L HN 0.725 nan 8.230 nan 0.000 0.447 162 Q N 0.000 119.725 119.800 -0.125 0.000 2.315 162 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 162 Q CA 0.000 55.754 55.803 -0.083 0.000 1.022 162 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481