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 1eav_1_D DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEX DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVXXQES LKITPFAXLS RSAAGIRGST LIINXPGNPN AVAECXEALL DATA SEQUENCE PALKHALKQI 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.870 174.900 -0.050 0.000 0.946 3 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 4 P HA 0.324 nan 4.420 nan 0.000 0.262 4 P C 0.451 177.703 177.300 -0.081 0.000 1.199 4 P CA 0.337 63.405 63.100 -0.053 0.000 0.763 4 P CB 1.813 33.493 31.700 -0.033 0.000 0.790 5 E N 2.449 122.562 120.200 -0.144 0.000 2.021 5 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 5 E C -0.263 176.211 176.600 -0.209 0.000 0.980 5 E CA 0.526 56.774 56.400 -0.253 0.000 0.803 5 E CB -0.049 29.374 29.700 -0.461 0.000 0.766 5 E HN 0.565 nan 8.360 nan 0.000 0.449 6 Y N 1.445 121.735 120.300 -0.016 0.000 2.383 6 Y HA 0.213 4.763 4.550 -0.000 0.000 0.344 6 Y C -0.189 175.690 175.900 -0.034 0.000 0.986 6 Y CA -0.896 57.192 58.100 -0.020 0.000 1.175 6 Y CB 1.023 39.475 38.460 -0.013 0.000 1.152 6 Y HN -0.169 nan 8.280 nan 0.000 0.511 7 K N 3.672 124.152 120.400 0.133 0.000 2.276 7 K HA 0.435 4.755 4.320 -0.000 0.000 0.285 7 K C -0.914 175.680 176.600 -0.011 0.000 1.062 7 K CA -0.450 55.852 56.287 0.026 0.000 0.918 7 K CB 1.227 33.716 32.500 -0.017 0.000 1.055 7 K HN 0.335 nan 8.250 nan 0.000 0.477 8 V N 1.952 121.839 119.914 -0.045 0.000 2.628 8 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 8 V C -0.391 175.606 176.094 -0.161 0.000 1.045 8 V CA -0.899 61.358 62.300 -0.072 0.000 0.905 8 V CB 1.673 33.478 31.823 -0.030 0.000 0.997 8 V HN 0.911 nan 8.190 nan 0.000 0.436 9 A N 4.878 127.567 122.820 -0.218 0.000 2.413 9 A HA 0.951 5.271 4.320 -0.000 0.000 0.307 9 A C -1.084 176.419 177.584 -0.134 0.000 1.087 9 A CA -0.631 51.168 52.037 -0.396 0.000 0.750 9 A CB 1.494 19.858 19.000 -1.061 0.000 1.296 9 A HN 0.713 nan 8.150 nan 0.000 0.423 10 I N 1.622 122.175 120.570 -0.028 0.000 2.499 10 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 10 I C -1.413 174.881 176.117 0.294 0.000 1.048 10 I CA -0.610 60.769 61.300 0.131 0.000 1.062 10 I CB 1.869 39.906 38.000 0.062 0.000 1.238 10 I HN 0.549 nan 8.210 nan 0.000 0.426 11 L N 6.347 127.754 121.223 0.307 0.000 2.298 11 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 11 L C -0.253 176.684 176.870 0.111 0.000 1.013 11 L CA 0.297 55.281 54.840 0.240 0.000 0.824 11 L CB 1.623 43.767 42.059 0.142 0.000 1.221 11 L HN 0.481 nan 8.230 nan 0.000 0.418 12 T N 4.475 119.079 114.554 0.084 0.000 2.799 12 T HA 0.573 4.923 4.350 -0.000 0.000 0.286 12 T C -0.626 174.091 174.700 0.027 0.000 0.973 12 T CA -0.270 61.861 62.100 0.052 0.000 1.035 12 T CB 1.204 70.101 68.868 0.049 0.000 0.932 12 T HN 0.360 nan 8.240 nan 0.000 0.469 13 V N 3.370 123.295 119.914 0.019 0.000 2.409 13 V HA 0.770 4.890 4.120 -0.000 0.000 0.291 13 V C -0.166 175.932 176.094 0.007 0.000 1.020 13 V CA -0.503 61.800 62.300 0.005 0.000 0.848 13 V CB 1.443 33.267 31.823 0.002 0.000 0.990 13 V HN 0.940 nan 8.190 nan 0.000 0.430 14 S N 3.003 118.704 115.700 0.002 0.000 2.354 14 S HA 0.148 4.618 4.470 -0.000 0.000 0.306 14 S C 0.283 174.884 174.600 0.001 0.000 0.900 14 S CA -0.614 57.589 58.200 0.004 0.000 0.921 14 S CB 0.985 64.189 63.200 0.008 0.000 1.209 14 S HN 0.709 nan 8.310 nan 0.000 0.433 15 D N 3.153 123.553 120.400 -0.000 0.000 2.157 15 D HA -0.124 4.516 4.640 -0.000 0.000 0.191 15 D C 1.769 178.070 176.300 0.000 0.000 1.004 15 D CA 2.338 56.337 54.000 -0.002 0.000 0.854 15 D CB -0.294 40.505 40.800 -0.001 0.000 0.936 15 D HN 0.663 nan 8.370 nan 0.000 0.446 16 T N 0.133 114.689 114.554 0.002 0.000 2.737 16 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 16 T C 2.215 176.917 174.700 0.004 0.000 1.038 16 T CA 0.795 62.897 62.100 0.002 0.000 1.144 16 T CB -0.245 68.625 68.868 0.003 0.000 0.866 16 T HN -0.029 nan 8.240 nan 0.000 0.434 17 V N 1.132 121.049 119.914 0.005 0.000 2.358 17 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 17 V C 2.655 178.754 176.094 0.007 0.000 1.047 17 V CA 1.828 64.133 62.300 0.008 0.000 1.035 17 V CB -0.636 31.194 31.823 0.011 0.000 0.658 17 V HN 0.482 nan 8.190 nan 0.000 0.452 18 S N -0.060 115.643 115.700 0.005 0.000 2.442 18 S HA -0.082 4.388 4.470 -0.000 0.000 0.236 18 S C 1.841 176.442 174.600 0.002 0.000 1.007 18 S CA 1.294 59.495 58.200 0.002 0.000 0.965 18 S CB -0.174 63.025 63.200 -0.003 0.000 0.773 18 S HN 0.604 nan 8.310 nan 0.000 0.504 19 A N -0.432 122.389 122.820 0.001 0.000 2.238 19 A HA 0.530 4.850 4.320 -0.000 0.000 0.210 19 A C 1.726 179.312 177.584 0.002 0.000 1.179 19 A CA 0.845 52.882 52.037 0.001 0.000 0.827 19 A CB -0.794 18.206 19.000 -0.000 0.000 0.856 19 A HN 1.279 nan 8.150 nan 0.000 0.488 20 G N -1.678 107.124 108.800 0.004 0.000 2.176 20 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.253 20 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.253 20 G C 1.084 175.987 174.900 0.004 0.000 0.979 20 G CA 0.687 45.789 45.100 0.005 0.000 0.641 20 G HN 1.453 nan 8.290 nan 0.000 0.530 21 A N -0.159 122.663 122.820 0.003 0.000 2.239 21 A HA 0.602 4.922 4.320 -0.000 0.000 0.209 21 A C 1.468 179.053 177.584 0.002 0.000 1.171 21 A CA 1.684 53.722 52.037 0.002 0.000 0.768 21 A CB -0.146 18.855 19.000 0.001 0.000 0.790 21 A HN 2.173 nan 8.150 nan 0.000 0.478 22 G N -1.287 107.515 108.800 0.004 0.000 2.547 22 G HA2 0.500 4.460 3.960 -0.000 0.000 0.291 22 G HA3 0.500 4.460 3.960 -0.000 0.000 0.291 22 G C -3.332 171.571 174.900 0.006 0.000 1.471 22 G CA -0.464 44.638 45.100 0.004 0.000 0.798 22 G HN 0.021 nan 8.290 nan 0.000 0.504 23 P HA 0.450 nan 4.420 nan 0.000 0.306 23 P C -1.437 175.869 177.300 0.010 0.000 1.309 23 P CA -0.293 62.812 63.100 0.008 0.000 0.759 23 P CB 1.927 33.631 31.700 0.007 0.000 1.314 24 D N -0.385 120.022 120.400 0.012 0.000 2.440 24 D HA 0.191 4.831 4.640 -0.000 0.000 0.239 24 D C 0.656 176.964 176.300 0.014 0.000 1.084 24 D CA -0.417 53.593 54.000 0.015 0.000 0.843 24 D CB 0.816 41.629 40.800 0.021 0.000 1.097 24 D HN 0.178 nan 8.370 nan 0.000 0.531 25 R N 1.629 122.136 120.500 0.012 0.000 2.290 25 R HA 0.058 4.398 4.340 -0.000 0.000 0.197 25 R C 1.640 177.948 176.300 0.013 0.000 0.913 25 R CA 0.320 56.426 56.100 0.010 0.000 1.040 25 R CB 0.347 30.651 30.300 0.006 0.000 0.992 25 R HN 0.383 nan 8.270 nan 0.000 0.500 26 S N -0.081 115.628 115.700 0.016 0.000 2.427 26 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 26 S C 2.174 176.787 174.600 0.022 0.000 1.047 26 S CA 0.457 58.668 58.200 0.018 0.000 0.953 26 S CB -0.287 62.924 63.200 0.019 0.000 0.824 26 S HN 0.293 nan 8.310 nan 0.000 0.502 27 G N 3.673 112.489 108.800 0.026 0.000 2.553 27 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 27 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 27 G C -0.323 174.591 174.900 0.024 0.000 1.195 27 G CA 1.413 46.532 45.100 0.031 0.000 0.779 27 G HN 0.586 nan 8.290 nan 0.000 0.577 28 P HA -0.060 nan 4.420 nan 0.000 0.220 28 P C 1.582 178.890 177.300 0.013 0.000 1.148 28 P CA 0.846 63.955 63.100 0.015 0.000 0.803 28 P CB 0.001 31.709 31.700 0.013 0.000 0.782 29 R N 0.239 120.747 120.500 0.014 0.000 2.073 29 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 29 R C 2.417 178.726 176.300 0.014 0.000 1.120 29 R CA 1.458 57.565 56.100 0.013 0.000 0.967 29 R CB -1.960 28.347 30.300 0.012 0.000 0.862 29 R HN 0.164 nan 8.270 nan 0.000 0.436 30 A N 1.059 123.889 122.820 0.018 0.000 1.877 30 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 30 A C 2.516 180.109 177.584 0.015 0.000 1.186 30 A CA 1.633 53.682 52.037 0.019 0.000 0.620 30 A CB -0.745 18.270 19.000 0.025 0.000 0.822 30 A HN 0.076 nan 8.150 nan 0.000 0.443 31 V N 0.583 120.506 119.914 0.014 0.000 2.282 31 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 31 V C 3.027 179.126 176.094 0.008 0.000 1.057 31 V CA 2.617 64.923 62.300 0.009 0.000 1.032 31 V CB -0.789 31.038 31.823 0.007 0.000 0.645 31 V HN 0.827 nan 8.190 nan 0.000 0.447 32 S N -1.037 114.669 115.700 0.009 0.000 2.436 32 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 32 S C 1.917 176.523 174.600 0.010 0.000 1.014 32 S CA 1.413 59.618 58.200 0.009 0.000 0.950 32 S CB 0.021 63.226 63.200 0.008 0.000 0.784 32 S HN 0.286 nan 8.310 nan 0.000 0.504 33 V N 1.637 121.558 119.914 0.012 0.000 2.343 33 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 33 V C 2.649 178.751 176.094 0.014 0.000 1.051 33 V CA 1.705 64.013 62.300 0.013 0.000 1.036 33 V CB -0.709 31.123 31.823 0.014 0.000 0.654 33 V HN 0.462 nan 8.190 nan 0.000 0.451 34 V N 0.193 120.115 119.914 0.014 0.000 2.220 34 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 34 V C 2.257 178.361 176.094 0.017 0.000 1.049 34 V CA 2.536 64.846 62.300 0.016 0.000 1.003 34 V CB -0.830 31.000 31.823 0.012 0.000 0.634 34 V HN 0.545 nan 8.190 nan 0.000 0.444 35 D N 0.284 120.692 120.400 0.013 0.000 2.160 35 D HA -0.224 4.416 4.640 -0.000 0.000 0.189 35 D C 2.307 178.615 176.300 0.013 0.000 1.003 35 D CA 2.113 56.120 54.000 0.011 0.000 0.846 35 D CB -0.469 40.335 40.800 0.007 0.000 0.949 35 D HN 0.507 nan 8.370 nan 0.000 0.446 36 S N -1.098 114.610 115.700 0.012 0.000 2.528 36 S HA -0.069 4.401 4.470 -0.000 0.000 0.244 36 S C 1.552 176.162 174.600 0.016 0.000 0.982 36 S CA 1.159 59.367 58.200 0.012 0.000 0.953 36 S CB -0.076 63.130 63.200 0.011 0.000 0.754 36 S HN 0.038 nan 8.310 nan 0.000 0.529 37 S N 0.026 115.738 115.700 0.020 0.000 2.559 37 S HA 0.253 4.723 4.470 -0.000 0.000 0.226 37 S C 1.488 176.109 174.600 0.034 0.000 1.000 37 S CA 0.328 58.543 58.200 0.025 0.000 0.948 37 S CB -0.008 63.207 63.200 0.025 0.000 0.870 37 S HN 0.620 nan 8.310 nan 0.000 0.497 38 S N 2.391 118.112 115.700 0.034 0.000 2.381 38 S HA -0.274 4.196 4.470 -0.000 0.000 0.230 38 S C 1.772 176.401 174.600 0.048 0.000 1.052 38 S CA 2.068 60.295 58.200 0.044 0.000 1.068 38 S CB -0.272 62.945 63.200 0.028 0.000 0.918 38 S HN 0.696 nan 8.310 nan 0.000 0.448 39 E N 0.195 120.415 120.200 0.033 0.000 2.001 39 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 39 E C 2.182 178.806 176.600 0.041 0.000 1.002 39 E CA 1.332 57.749 56.400 0.029 0.000 0.819 39 E CB -0.207 29.504 29.700 0.019 0.000 0.769 39 E HN 0.467 nan 8.360 nan 0.000 0.454 40 K N 0.013 120.435 120.400 0.038 0.000 2.286 40 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 40 K C 1.865 178.501 176.600 0.061 0.000 1.045 40 K CA 0.755 57.066 56.287 0.041 0.000 0.935 40 K CB -0.063 32.456 32.500 0.032 0.000 0.737 40 K HN 0.261 nan 8.250 nan 0.000 0.460 41 L N -0.427 120.842 121.223 0.077 0.000 2.591 41 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 41 L C 0.845 177.839 176.870 0.207 0.000 1.133 41 L CA 0.253 55.160 54.840 0.112 0.000 0.880 41 L CB 0.181 42.304 42.059 0.106 0.000 1.033 41 L HN 0.430 nan 8.230 nan 0.000 0.450 42 G N -0.134 108.761 108.800 0.158 0.000 2.132 42 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.228 42 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.228 42 G C 0.580 175.520 174.900 0.068 0.000 1.000 42 G CA -0.044 45.159 45.100 0.171 0.000 0.693 42 G HN 0.743 nan 8.290 nan 0.000 0.515 43 G N -1.424 107.414 108.800 0.064 0.000 3.429 43 G HA2 0.490 4.450 3.960 -0.000 0.000 0.605 43 G HA3 0.490 4.450 3.960 -0.000 0.000 0.605 43 G C 0.092 175.019 174.900 0.044 0.000 0.973 43 G CA 0.855 45.960 45.100 0.008 0.000 0.774 43 G HN 2.505 nan 8.290 nan 0.000 0.422 44 A N 2.367 125.234 122.820 0.077 0.000 2.594 44 A HA 0.974 5.294 4.320 -0.000 0.000 0.295 44 A C -0.375 177.242 177.584 0.054 0.000 1.071 44 A CA -0.112 51.994 52.037 0.115 0.000 0.685 44 A CB 2.089 21.202 19.000 0.188 0.000 1.285 44 A HN 1.311 nan 8.150 nan 0.000 0.405 45 K N 0.772 121.197 120.400 0.040 0.000 2.527 45 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 45 K C -1.634 174.960 176.600 -0.010 0.000 0.937 45 K CA -0.590 55.702 56.287 0.008 0.000 0.826 45 K CB 2.311 34.808 32.500 -0.005 0.000 1.359 45 K HN 0.515 nan 8.250 nan 0.000 0.434 46 V N 4.428 124.329 119.914 -0.022 0.000 2.427 46 V HA 0.071 4.191 4.120 -0.000 0.000 0.268 46 V C 0.867 176.921 176.094 -0.065 0.000 1.046 46 V CA -0.246 62.025 62.300 -0.049 0.000 0.970 46 V CB 0.923 32.723 31.823 -0.037 0.000 1.001 46 V HN 0.665 nan 8.190 nan 0.000 0.476 47 V N 1.788 121.639 119.914 -0.105 0.000 3.483 47 V HA 0.832 4.952 4.120 -0.000 0.000 0.301 47 V C 0.443 176.458 176.094 -0.132 0.000 1.389 47 V CA 0.426 62.665 62.300 -0.102 0.000 1.101 47 V CB -0.080 31.679 31.823 -0.107 0.000 0.971 47 V HN 0.946 nan 8.190 nan 0.000 0.434 48 A N 0.356 123.072 122.820 -0.173 0.000 2.594 48 A HA 0.780 5.100 4.320 -0.000 0.000 0.296 48 A C -0.341 177.151 177.584 -0.154 0.000 1.056 48 A CA 0.233 52.156 52.037 -0.190 0.000 0.693 48 A CB 1.253 20.040 19.000 -0.355 0.000 1.278 48 A HN 0.928 nan 8.150 nan 0.000 0.408 49 T N -1.251 113.306 114.554 0.005 0.000 2.864 49 T HA 1.031 5.381 4.350 -0.000 0.000 0.299 49 T C -0.351 174.511 174.700 0.270 0.000 1.166 49 T CA -0.106 62.069 62.100 0.126 0.000 1.007 49 T CB 1.653 70.568 68.868 0.079 0.000 1.219 49 T HN 2.530 nan 8.240 nan 0.000 0.506 50 A N 0.502 123.516 122.820 0.322 0.000 2.610 50 A HA 0.799 5.119 4.320 -0.000 0.000 0.291 50 A C -1.519 176.136 177.584 0.118 0.000 1.086 50 A CA -0.802 51.366 52.037 0.218 0.000 0.677 50 A CB 1.584 20.718 19.000 0.224 0.000 1.278 50 A HN 1.093 nan 8.150 nan 0.000 0.414 51 V N 0.589 120.537 119.914 0.057 0.000 2.656 51 V HA 0.753 4.873 4.120 -0.000 0.000 0.307 51 V C -0.360 175.729 176.094 -0.007 0.000 1.051 51 V CA -0.286 62.030 62.300 0.026 0.000 0.893 51 V CB 1.567 33.406 31.823 0.027 0.000 0.999 51 V HN 1.466 nan 8.190 nan 0.000 0.426 52 V N 2.443 122.344 119.914 -0.021 0.000 3.159 52 V HA 0.795 4.915 4.120 -0.000 0.000 0.308 52 V C -2.884 173.195 176.094 -0.024 0.000 1.190 52 V CA -2.350 59.928 62.300 -0.037 0.000 1.037 52 V CB 2.298 34.080 31.823 -0.069 0.000 1.060 52 V HN 0.662 nan 8.190 nan 0.000 0.437 53 P HA 0.299 nan 4.420 nan 0.000 0.279 53 P C -0.854 176.435 177.300 -0.019 0.000 1.276 53 P CA -0.232 62.858 63.100 -0.017 0.000 0.801 53 P CB 0.532 32.222 31.700 -0.016 0.000 1.127 54 D N 1.295 121.687 120.400 -0.013 0.000 2.541 54 D HA 0.102 4.742 4.640 -0.000 0.000 0.231 54 D C -0.109 176.181 176.300 -0.017 0.000 1.163 54 D CA 0.927 54.919 54.000 -0.013 0.000 1.077 54 D CB -0.195 40.601 40.800 -0.006 0.000 1.110 54 D HN 0.357 nan 8.370 nan 0.000 0.499 55 E N 0.143 120.329 120.200 -0.023 0.000 2.307 55 E HA 0.065 4.415 4.350 -0.000 0.000 0.280 55 E C 1.262 177.843 176.600 -0.032 0.000 0.900 55 E CA -0.472 55.913 56.400 -0.025 0.000 0.790 55 E CB 2.193 31.878 29.700 -0.025 0.000 1.261 55 E HN 0.013 nan 8.360 nan 0.000 0.405 56 V N 0.428 120.325 119.914 -0.030 0.000 2.332 56 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 56 V C 1.634 177.704 176.094 -0.040 0.000 1.055 56 V CA 1.350 63.630 62.300 -0.033 0.000 1.038 56 V CB -0.307 31.500 31.823 -0.028 0.000 0.651 56 V HN 0.564 nan 8.190 nan 0.000 0.450 57 E N 0.616 120.793 120.200 -0.038 0.000 2.077 57 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 57 E C 2.452 179.018 176.600 -0.056 0.000 0.989 57 E CA 1.260 57.635 56.400 -0.042 0.000 0.800 57 E CB -0.422 29.257 29.700 -0.035 0.000 0.746 57 E HN 0.548 nan 8.360 nan 0.000 0.452 58 R N 0.430 120.896 120.500 -0.057 0.000 2.096 58 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 58 R C 2.495 178.735 176.300 -0.101 0.000 1.127 58 R CA 0.687 56.742 56.100 -0.074 0.000 0.968 58 R CB -0.633 29.629 30.300 -0.063 0.000 0.861 58 R HN 0.304 nan 8.270 nan 0.000 0.440 59 I N 0.648 121.167 120.570 -0.085 0.000 2.286 59 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 59 I C 2.312 178.363 176.117 -0.110 0.000 1.104 59 I CA 1.081 62.321 61.300 -0.101 0.000 1.397 59 I CB -0.333 37.626 38.000 -0.069 0.000 1.072 59 I HN 0.075 nan 8.210 nan 0.000 0.417 60 K N 0.989 121.340 120.400 -0.080 0.000 2.020 60 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 60 K C 1.773 178.314 176.600 -0.098 0.000 1.050 60 K CA 2.008 58.252 56.287 -0.072 0.000 0.929 60 K CB -0.290 32.180 32.500 -0.050 0.000 0.714 60 K HN 0.289 nan 8.250 nan 0.000 0.443 61 D N 0.785 121.120 120.400 -0.107 0.000 2.116 61 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 61 D C 1.904 178.090 176.300 -0.190 0.000 0.998 61 D CA 1.038 54.967 54.000 -0.119 0.000 0.836 61 D CB -0.192 40.544 40.800 -0.107 0.000 0.951 61 D HN 0.093 nan 8.370 nan 0.000 0.449 62 I N 0.927 121.317 120.570 -0.300 0.000 2.179 62 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 62 I C 2.644 178.466 176.117 -0.492 0.000 1.088 62 I CA 0.695 61.644 61.300 -0.586 0.000 1.357 62 I CB -1.214 36.289 38.000 -0.828 0.000 1.051 62 I HN 0.064 nan 8.210 nan 0.000 0.409 63 L N -0.143 120.913 121.223 -0.277 0.000 2.043 63 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 63 L C 2.652 179.507 176.870 -0.025 0.000 1.075 63 L CA 1.542 56.323 54.840 -0.098 0.000 0.752 63 L CB -0.634 41.394 42.059 -0.053 0.000 0.891 63 L HN 0.330 nan 8.230 nan 0.000 0.432 64 Q N -0.135 119.633 119.800 -0.053 0.000 2.016 64 Q HA -0.253 4.087 4.340 -0.000 0.000 0.200 64 Q C 2.282 178.293 176.000 0.019 0.000 0.978 64 Q CA 1.885 57.681 55.803 -0.012 0.000 0.833 64 Q CB -0.059 28.664 28.738 -0.025 0.000 0.895 64 Q HN 0.316 nan 8.270 nan 0.000 0.427 65 K N -0.370 120.020 120.400 -0.016 0.000 2.032 65 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 65 K C 1.442 178.161 176.600 0.198 0.000 1.048 65 K CA 1.452 57.766 56.287 0.046 0.000 0.927 65 K CB -0.080 32.411 32.500 -0.015 0.000 0.712 65 K HN 0.242 nan 8.250 nan 0.000 0.441 66 W N 0.956 122.259 121.300 0.005 0.000 2.937 66 W HA 0.105 4.765 4.660 -0.000 0.000 0.245 66 W C 1.874 178.397 176.519 0.007 0.000 1.306 66 W CA 0.182 57.531 57.345 0.007 0.000 1.470 66 W CB -0.264 29.200 29.460 0.007 0.000 1.132 66 W HN 0.151 nan 8.180 nan 0.000 0.675 67 S N -0.592 115.243 115.700 0.226 0.000 2.460 67 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 67 S C 1.234 175.887 174.600 0.088 0.000 1.057 67 S CA 0.832 59.110 58.200 0.130 0.000 0.948 67 S CB 0.110 63.368 63.200 0.096 0.000 0.822 67 S HN 0.072 nan 8.310 nan 0.000 0.512 68 D N 1.067 121.515 120.400 0.079 0.000 2.216 68 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 68 D C 1.885 178.219 176.300 0.056 0.000 0.960 68 D CA 0.706 54.739 54.000 0.054 0.000 0.861 68 D CB -0.108 40.716 40.800 0.039 0.000 0.985 68 D HN 0.223 nan 8.370 nan 0.000 0.493 69 V N 1.260 121.218 119.914 0.074 0.000 2.490 69 V HA -0.050 4.070 4.120 -0.000 0.000 0.238 69 V C 1.619 177.758 176.094 0.075 0.000 1.056 69 V CA 1.053 63.395 62.300 0.069 0.000 1.075 69 V CB -0.207 31.661 31.823 0.075 0.000 0.746 69 V HN -0.028 nan 8.190 nan 0.000 0.479 70 D N -0.497 119.968 120.400 0.109 0.000 2.348 70 D HA 0.033 4.673 4.640 -0.000 0.000 0.216 70 D C 0.726 177.048 176.300 0.036 0.000 0.970 70 D CA 0.340 54.382 54.000 0.071 0.000 0.889 70 D CB 0.081 40.931 40.800 0.082 0.000 0.912 70 D HN 0.591 nan 8.370 nan 0.000 0.524 74 L N 1.825 123.029 121.223 -0.031 0.000 2.505 74 L HA 0.564 4.904 4.340 -0.000 0.000 0.266 74 L C -1.915 174.952 176.870 -0.006 0.000 0.954 74 L CA -0.477 54.344 54.840 -0.031 0.000 0.852 74 L CB 1.880 43.905 42.059 -0.055 0.000 1.282 74 L HN -0.081 nan 8.230 nan 0.000 0.403 75 I N 5.926 126.520 120.570 0.040 0.000 2.447 75 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 75 I C -0.920 175.253 176.117 0.092 0.000 1.023 75 I CA -0.520 60.840 61.300 0.100 0.000 1.083 75 I CB 1.823 39.943 38.000 0.200 0.000 1.245 75 I HN 0.440 nan 8.210 nan 0.000 0.434 76 L N 5.877 127.153 121.223 0.088 0.000 2.307 76 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 76 L C 0.371 177.302 176.870 0.102 0.000 1.023 76 L CA -0.539 54.345 54.840 0.073 0.000 0.810 76 L CB 1.870 43.959 42.059 0.051 0.000 1.231 76 L HN 0.594 nan 8.230 nan 0.000 0.423 77 T N 1.093 115.697 114.554 0.082 0.000 2.943 77 T HA 0.760 5.110 4.350 -0.000 0.000 0.284 77 T C -0.462 174.271 174.700 0.055 0.000 1.015 77 T CA -0.801 61.344 62.100 0.076 0.000 1.042 77 T CB 1.553 70.453 68.868 0.053 0.000 1.055 77 T HN 0.356 nan 8.240 nan 0.000 0.500 78 L N 1.602 122.855 121.223 0.050 0.000 2.381 78 L HA 0.714 5.054 4.340 -0.000 0.000 0.274 78 L C 0.738 177.626 176.870 0.031 0.000 0.988 78 L CA -0.656 54.207 54.840 0.039 0.000 0.824 78 L CB 1.405 43.488 42.059 0.040 0.000 1.263 78 L HN 1.321 nan 8.230 nan 0.000 0.410 79 G N 1.154 109.971 108.800 0.028 0.000 2.781 79 G HA2 0.246 4.206 3.960 -0.000 0.000 0.683 79 G HA3 0.246 4.206 3.960 -0.000 0.000 0.683 79 G C 0.444 175.358 174.900 0.024 0.000 1.390 79 G CA -0.169 44.946 45.100 0.025 0.000 0.850 79 G HN 1.505 nan 8.290 nan 0.000 0.557 80 G N -1.713 107.102 108.800 0.025 0.000 2.198 80 G HA2 0.103 4.063 3.960 -0.000 0.000 0.257 80 G HA3 0.103 4.063 3.960 -0.000 0.000 0.257 80 G C 1.071 175.989 174.900 0.030 0.000 1.042 80 G CA 1.686 46.800 45.100 0.023 0.000 0.791 80 G HN 2.592 nan 8.290 nan 0.000 0.502 81 T N -2.924 111.657 114.554 0.045 0.000 3.054 81 T HA 0.552 4.902 4.350 -0.000 0.000 0.255 81 T C 1.547 176.312 174.700 0.108 0.000 1.035 81 T CA 1.058 63.194 62.100 0.060 0.000 0.941 81 T CB 1.119 70.022 68.868 0.058 0.000 1.026 81 T HN 1.161 nan 8.240 nan 0.000 0.533 82 G N 0.564 109.441 108.800 0.129 0.000 2.630 82 G HA2 0.488 4.448 3.960 -0.000 0.000 0.223 82 G HA3 0.488 4.448 3.960 -0.000 0.000 0.223 82 G C -0.128 174.988 174.900 0.360 0.000 1.434 82 G CA -0.649 44.597 45.100 0.242 0.000 1.057 82 G HN 0.144 nan 8.290 nan 0.000 0.570 83 F N 0.107 120.065 119.950 0.013 0.000 2.656 83 F HA 0.264 4.791 4.527 -0.000 0.000 0.291 83 F C 2.028 177.832 175.800 0.007 0.000 1.122 83 F CA -0.345 57.661 58.000 0.011 0.000 1.427 83 F CB -0.491 38.519 39.000 0.017 0.000 1.125 83 F HN 0.065 nan 8.300 nan 0.000 0.583 84 T N 3.274 117.931 114.554 0.173 0.000 2.934 84 T HA -0.060 4.290 4.350 -0.000 0.000 0.321 84 T C -1.260 173.468 174.700 0.047 0.000 1.080 84 T CA -0.459 61.694 62.100 0.088 0.000 1.132 84 T CB 0.679 69.586 68.868 0.065 0.000 1.039 84 T HN -0.049 nan 8.240 nan 0.000 0.543 85 P HA -0.016 nan 4.420 nan 0.000 0.220 85 P C 1.383 178.683 177.300 0.001 0.000 1.148 85 P CA 0.757 63.861 63.100 0.006 0.000 0.803 85 P CB 0.218 31.921 31.700 0.005 0.000 0.782 86 R N -0.534 119.971 120.500 0.008 0.000 2.299 86 R HA 0.052 4.392 4.340 -0.000 0.000 0.197 86 R C -0.090 176.212 176.300 0.003 0.000 0.971 86 R CA 0.502 56.604 56.100 0.003 0.000 1.030 86 R CB -0.614 29.689 30.300 0.004 0.000 0.932 86 R HN 0.269 nan 8.270 nan 0.000 0.477 87 D N 1.375 121.782 120.400 0.010 0.000 2.344 87 D HA 0.023 4.663 4.640 -0.000 0.000 0.253 87 D C 0.957 177.255 176.300 -0.003 0.000 1.255 87 D CA 0.246 54.254 54.000 0.013 0.000 0.894 87 D CB 1.249 42.070 40.800 0.034 0.000 1.067 87 D HN -0.031 nan 8.370 nan 0.000 0.492 88 V N 0.219 120.128 119.914 -0.007 0.000 3.199 88 V HA 0.112 4.232 4.120 -0.000 0.000 0.331 88 V C 1.430 177.515 176.094 -0.015 0.000 1.446 88 V CA -0.334 61.956 62.300 -0.016 0.000 1.120 88 V CB 0.467 32.279 31.823 -0.019 0.000 1.051 88 V HN 0.220 nan 8.190 nan 0.000 0.495 89 T N 2.366 116.916 114.554 -0.007 0.000 2.777 89 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 89 T C -0.308 174.389 174.700 -0.006 0.000 1.040 89 T CA 2.675 64.772 62.100 -0.006 0.000 1.141 89 T CB -0.776 68.094 68.868 0.004 0.000 0.868 89 T HN 0.529 nan 8.240 nan 0.000 0.444 90 P HA 0.005 nan 4.420 nan 0.000 0.217 90 P C 1.250 178.543 177.300 -0.011 0.000 1.150 90 P CA 1.007 64.106 63.100 -0.003 0.000 0.832 90 P CB -0.008 31.690 31.700 -0.003 0.000 0.787 91 E N 0.016 120.205 120.200 -0.019 0.000 2.085 91 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 91 E C 2.146 178.735 176.600 -0.019 0.000 0.994 91 E CA 1.789 58.176 56.400 -0.022 0.000 0.801 91 E CB -1.329 28.355 29.700 -0.027 0.000 0.743 91 E HN 0.161 nan 8.360 nan 0.000 0.453 92 A N 0.032 122.840 122.820 -0.019 0.000 1.898 92 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 92 A C 2.366 179.939 177.584 -0.018 0.000 1.181 92 A CA 1.908 53.931 52.037 -0.023 0.000 0.620 92 A CB -0.904 18.078 19.000 -0.030 0.000 0.819 92 A HN 0.274 nan 8.150 nan 0.000 0.442 93 T N 0.018 114.565 114.554 -0.012 0.000 2.746 93 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 93 T C 1.897 176.595 174.700 -0.003 0.000 1.039 93 T CA 1.798 63.896 62.100 -0.005 0.000 1.142 93 T CB -0.192 68.677 68.868 0.003 0.000 0.866 93 T HN 0.521 nan 8.240 nan 0.000 0.444 94 K N 0.716 121.113 120.400 -0.005 0.000 2.209 94 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 94 K C 2.224 178.820 176.600 -0.006 0.000 1.048 94 K CA 0.904 57.188 56.287 -0.004 0.000 0.940 94 K CB -0.003 32.493 32.500 -0.007 0.000 0.729 94 K HN 0.212 nan 8.250 nan 0.000 0.451 95 K N 0.221 120.615 120.400 -0.010 0.000 2.365 95 K HA -0.068 4.252 4.320 -0.000 0.000 0.199 95 K C 1.595 178.190 176.600 -0.008 0.000 1.045 95 K CA 1.032 57.312 56.287 -0.010 0.000 0.962 95 K CB 0.413 32.904 32.500 -0.014 0.000 0.759 95 K HN 0.120 nan 8.250 nan 0.000 0.469 96 V N -1.618 118.292 119.914 -0.006 0.000 3.604 96 V HA 0.227 4.347 4.120 -0.000 0.000 0.277 96 V C 0.674 176.770 176.094 0.003 0.000 1.399 96 V CA -0.559 61.739 62.300 -0.003 0.000 1.034 96 V CB -0.438 31.382 31.823 -0.006 0.000 0.824 96 V HN 0.099 nan 8.190 nan 0.000 0.439 97 I N -0.970 119.602 120.570 0.004 0.000 2.886 97 I HA 0.492 4.662 4.170 -0.000 0.000 0.299 97 I C 0.929 177.049 176.117 0.004 0.000 1.044 97 I CA -0.075 61.228 61.300 0.006 0.000 1.310 97 I CB 1.150 39.154 38.000 0.007 0.000 1.441 97 I HN 0.017 nan 8.210 nan 0.000 0.578 98 E N 1.694 121.896 120.200 0.004 0.000 2.364 98 E HA 0.245 4.595 4.350 -0.000 0.000 0.203 98 E C -0.274 176.327 176.600 0.001 0.000 0.888 98 E CA 0.006 56.407 56.400 0.002 0.000 0.989 98 E CB 0.646 30.348 29.700 0.003 0.000 0.985 98 E HN 0.565 nan 8.360 nan 0.000 0.499 99 R N 1.163 121.663 120.500 0.000 0.000 2.575 99 R HA 0.342 4.682 4.340 -0.000 0.000 0.293 99 R C -0.890 175.410 176.300 -0.001 0.000 0.983 99 R CA -0.398 55.701 56.100 -0.002 0.000 0.887 99 R CB 2.229 32.526 30.300 -0.005 0.000 1.184 99 R HN -0.011 nan 8.270 nan 0.000 0.445 100 E N 0.912 121.112 120.200 0.001 0.000 2.319 100 E HA 0.150 4.500 4.350 -0.000 0.000 0.268 100 E C -0.061 176.541 176.600 0.004 0.000 1.050 100 E CA -0.294 56.108 56.400 0.005 0.000 0.878 100 E CB 1.275 30.980 29.700 0.008 0.000 1.066 100 E HN 0.542 nan 8.360 nan 0.000 0.406 101 T N -1.048 113.511 114.554 0.009 0.000 3.427 101 T HA 0.248 4.598 4.350 -0.000 0.000 0.306 101 T C -2.283 172.432 174.700 0.026 0.000 1.733 101 T CA -1.767 60.338 62.100 0.009 0.000 1.599 101 T CB 0.517 69.386 68.868 0.002 0.000 0.964 101 T HN 0.137 nan 8.240 nan 0.000 0.701 102 P HA 0.020 nan 4.420 nan 0.000 0.222 102 P C 1.896 179.254 177.300 0.096 0.000 1.147 102 P CA 0.828 63.965 63.100 0.063 0.000 0.790 102 P CB -0.274 31.462 31.700 0.060 0.000 0.780 103 G N 0.467 109.299 108.800 0.054 0.000 2.418 103 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 103 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 103 G C 1.509 176.464 174.900 0.093 0.000 1.158 103 G CA 0.487 45.614 45.100 0.046 0.000 0.771 103 G HN 0.251 nan 8.290 nan 0.000 0.545 104 L N 0.003 121.265 121.223 0.066 0.000 2.141 104 L HA 0.050 4.390 4.340 -0.000 0.000 0.209 104 L C 2.827 179.753 176.870 0.093 0.000 1.094 104 L CA 0.338 55.219 54.840 0.068 0.000 0.763 104 L CB -0.399 41.683 42.059 0.038 0.000 0.908 104 L HN 0.181 nan 8.230 nan 0.000 0.437 105 L N -1.222 120.060 121.223 0.099 0.000 2.093 105 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 105 L C 2.560 179.497 176.870 0.112 0.000 1.085 105 L CA 1.280 56.171 54.840 0.086 0.000 0.755 105 L CB -0.583 41.519 42.059 0.071 0.000 0.904 105 L HN 0.161 nan 8.230 nan 0.000 0.435 106 F N 0.399 120.355 119.950 0.010 0.000 2.171 106 F HA -0.096 4.431 4.527 0.000 0.000 0.300 106 F C 1.434 177.239 175.800 0.010 0.000 1.090 106 F CA 0.599 58.605 58.000 0.010 0.000 1.293 106 F CB 0.183 39.187 39.000 0.007 0.000 1.013 106 F HN -0.283 nan 8.300 nan 0.000 0.486 111 E N 0.934 121.125 120.200 -0.014 0.000 2.072 111 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 111 E C 1.860 178.458 176.600 -0.005 0.000 0.985 111 E CA 1.854 58.255 56.400 0.002 0.000 0.801 111 E CB -0.068 29.643 29.700 0.017 0.000 0.750 111 E HN 0.486 nan 8.360 nan 0.000 0.452 112 S N 0.890 116.584 115.700 -0.010 0.000 2.428 112 S HA -0.017 4.453 4.470 -0.000 0.000 0.230 112 S C 2.167 176.761 174.600 -0.010 0.000 1.014 112 S CA 0.369 58.568 58.200 -0.003 0.000 0.957 112 S CB -0.482 62.720 63.200 0.003 0.000 0.784 112 S HN 0.138 nan 8.310 nan 0.000 0.499 113 L N 0.779 121.983 121.223 -0.031 0.000 2.265 113 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 113 L C 2.332 179.184 176.870 -0.030 0.000 1.117 113 L CA 1.140 55.955 54.840 -0.042 0.000 0.782 113 L CB -0.327 41.691 42.059 -0.068 0.000 0.914 113 L HN 0.346 nan 8.230 nan 0.000 0.441 114 K N -0.441 119.949 120.400 -0.018 0.000 2.432 114 K HA 0.025 4.345 4.320 -0.000 0.000 0.196 114 K C 1.732 178.331 176.600 -0.002 0.000 1.038 114 K CA 0.614 56.895 56.287 -0.010 0.000 0.986 114 K CB 0.291 32.789 32.500 -0.003 0.000 0.782 114 K HN 0.342 nan 8.250 nan 0.000 0.485 115 I N -0.790 119.783 120.570 0.005 0.000 2.810 115 I HA -0.033 4.137 4.170 -0.000 0.000 0.262 115 I C 0.902 177.036 176.117 0.030 0.000 1.131 115 I CA 0.467 61.778 61.300 0.017 0.000 1.453 115 I CB 0.874 38.887 38.000 0.021 0.000 1.161 115 I HN -0.043 nan 8.210 nan 0.000 0.444 116 T N -0.790 113.783 114.554 0.031 0.000 2.885 116 T HA 0.282 4.632 4.350 -0.000 0.000 0.322 116 T C -2.384 172.306 174.700 -0.017 0.000 1.387 116 T CA -1.234 60.898 62.100 0.052 0.000 1.041 116 T CB 1.792 70.764 68.868 0.173 0.000 1.287 116 T HN -0.279 nan 8.240 nan 0.000 0.491 117 P HA 0.130 nan 4.420 nan 0.000 0.221 117 P C 1.188 178.305 177.300 -0.305 0.000 1.150 117 P CA 0.817 63.752 63.100 -0.275 0.000 0.800 117 P CB -0.151 31.276 31.700 -0.455 0.000 0.787 118 F N -0.006 119.905 119.950 -0.065 0.000 2.583 118 F HA 0.010 4.537 4.527 0.000 0.000 0.297 118 F C 1.784 177.534 175.800 -0.084 0.000 1.131 118 F CA -0.017 57.931 58.000 -0.087 0.000 1.467 118 F CB -1.004 37.951 39.000 -0.075 0.000 1.097 118 F HN -0.099 nan 8.300 nan 0.000 0.586 122 S N 1.476 117.239 115.700 0.104 0.000 2.531 122 S HA 0.301 4.771 4.470 -0.000 0.000 0.279 122 S C 0.786 175.478 174.600 0.154 0.000 1.305 122 S CA -0.112 58.160 58.200 0.119 0.000 1.058 122 S CB 0.684 63.922 63.200 0.064 0.000 0.899 122 S HN 0.328 nan 8.310 nan 0.000 0.493 123 R N 3.088 123.671 120.500 0.139 0.000 2.694 123 R HA 0.222 4.562 4.340 -0.000 0.000 0.334 123 R C 0.067 176.395 176.300 0.046 0.000 1.143 123 R CA -0.272 55.877 56.100 0.082 0.000 1.073 123 R CB 0.305 30.623 30.300 0.030 0.000 1.366 123 R HN 0.462 nan 8.270 nan 0.000 0.577 124 S N 1.291 117.021 115.700 0.049 0.000 2.558 124 S HA 0.279 4.749 4.470 -0.000 0.000 0.288 124 S C 0.299 174.916 174.600 0.028 0.000 1.318 124 S CA -0.183 58.038 58.200 0.036 0.000 1.056 124 S CB 0.807 64.028 63.200 0.036 0.000 0.853 124 S HN 0.484 nan 8.310 nan 0.000 0.505 125 A N 2.028 124.862 122.820 0.023 0.000 2.312 125 A HA 1.002 5.322 4.320 -0.000 0.000 0.310 125 A C -0.311 177.286 177.584 0.022 0.000 1.139 125 A CA -0.219 51.831 52.037 0.020 0.000 0.886 125 A CB 1.280 20.287 19.000 0.013 0.000 1.350 125 A HN 1.370 nan 8.150 nan 0.000 0.479 126 A N -1.822 121.010 122.820 0.020 0.000 2.569 126 A HA 0.821 5.141 4.320 -0.000 0.000 0.292 126 A C -0.232 177.361 177.584 0.015 0.000 1.032 126 A CA 0.298 52.347 52.037 0.020 0.000 0.669 126 A CB 0.396 19.409 19.000 0.023 0.000 1.290 126 A HN 2.775 nan 8.150 nan 0.000 0.422 127 G N -0.868 107.940 108.800 0.012 0.000 2.343 127 G HA2 0.547 4.507 3.960 -0.000 0.000 0.289 127 G HA3 0.547 4.507 3.960 -0.000 0.000 0.289 127 G C -1.843 173.060 174.900 0.005 0.000 1.295 127 G CA -0.163 44.941 45.100 0.007 0.000 0.869 127 G HN 1.141 nan 8.290 nan 0.000 0.522 128 I N 0.358 120.930 120.570 0.002 0.000 2.569 128 I HA 0.689 4.859 4.170 -0.000 0.000 0.296 128 I C 0.090 176.210 176.117 0.006 0.000 1.028 128 I CA -0.828 60.473 61.300 0.001 0.000 1.082 128 I CB 2.335 40.330 38.000 -0.008 0.000 1.264 128 I HN 0.586 nan 8.210 nan 0.000 0.429 129 R N 3.710 124.217 120.500 0.012 0.000 2.575 129 R HA 0.560 4.900 4.340 -0.000 0.000 0.293 129 R C 0.687 176.997 176.300 0.018 0.000 0.983 129 R CA 0.242 56.351 56.100 0.016 0.000 0.887 129 R CB 1.752 32.065 30.300 0.023 0.000 1.184 129 R HN 0.824 nan 8.270 nan 0.000 0.445 130 G N 2.361 111.170 108.800 0.015 0.000 2.690 130 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.362 130 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.362 130 G C 0.299 175.207 174.900 0.012 0.000 1.132 130 G CA 1.228 46.338 45.100 0.015 0.000 0.922 130 G HN 0.775 nan 8.290 nan 0.000 0.595 131 S N -0.629 115.081 115.700 0.016 0.000 2.754 131 S HA 0.520 4.990 4.470 -0.000 0.000 0.247 131 S C -0.002 174.603 174.600 0.008 0.000 1.031 131 S CA 0.567 58.773 58.200 0.011 0.000 1.014 131 S CB 1.098 64.307 63.200 0.016 0.000 0.918 131 S HN 0.677 nan 8.310 nan 0.000 0.519 132 T N 3.226 117.789 114.554 0.015 0.000 2.758 132 T HA 0.483 4.833 4.350 -0.000 0.000 0.285 132 T C -0.633 174.072 174.700 0.007 0.000 0.981 132 T CA -0.423 61.687 62.100 0.016 0.000 0.965 132 T CB 1.266 70.161 68.868 0.044 0.000 0.927 132 T HN 0.257 nan 8.240 nan 0.000 0.448 133 L N 5.940 127.156 121.223 -0.012 0.000 2.313 133 L HA 0.512 4.853 4.340 -0.000 0.000 0.282 133 L C -0.785 176.089 176.870 0.008 0.000 1.092 133 L CA 0.044 54.875 54.840 -0.015 0.000 0.831 133 L CB -0.167 41.864 42.059 -0.046 0.000 1.159 133 L HN 0.578 nan 8.230 nan 0.000 0.442 134 I N 6.566 127.148 120.570 0.020 0.000 2.441 134 I HA 0.436 4.606 4.170 -0.000 0.000 0.295 134 I C -0.552 175.581 176.117 0.028 0.000 0.994 134 I CA -0.574 60.749 61.300 0.038 0.000 1.144 134 I CB 1.636 39.663 38.000 0.044 0.000 1.314 134 I HN 0.493 nan 8.210 nan 0.000 0.445 135 I N 5.204 125.795 120.570 0.034 0.000 2.512 135 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 135 I C -0.530 175.609 176.117 0.036 0.000 1.069 135 I CA -0.744 60.574 61.300 0.029 0.000 1.056 135 I CB 1.809 39.823 38.000 0.024 0.000 1.229 135 I HN 0.511 nan 8.210 nan 0.000 0.429 139 G N 0.943 109.757 108.800 0.023 0.000 2.475 139 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 139 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 139 G C 0.390 175.298 174.900 0.013 0.000 1.125 139 G CA 0.378 45.489 45.100 0.018 0.000 0.755 139 G HN 0.697 nan 8.290 nan 0.000 0.565 140 N N 1.291 119.996 118.700 0.010 0.000 2.458 140 N HA 0.073 4.813 4.740 -0.000 0.000 0.258 140 N C -1.755 173.760 175.510 0.008 0.000 1.219 140 N CA -0.885 52.168 53.050 0.005 0.000 0.902 140 N CB 0.984 39.471 38.487 0.000 0.000 1.076 140 N HN -0.000 nan 8.380 nan 0.000 0.455 141 P HA -0.101 nan 4.420 nan 0.000 0.216 141 P C 0.705 178.010 177.300 0.009 0.000 1.150 141 P CA 1.282 64.387 63.100 0.008 0.000 0.837 141 P CB 0.316 32.019 31.700 0.005 0.000 0.786 142 N N -0.738 117.966 118.700 0.007 0.000 2.409 142 N HA -0.001 4.739 4.740 -0.000 0.000 0.179 142 N C 1.674 177.191 175.510 0.011 0.000 1.032 142 N CA 0.958 54.013 53.050 0.008 0.000 0.898 142 N CB -0.566 37.924 38.487 0.006 0.000 0.971 142 N HN 0.060 nan 8.380 nan 0.000 0.441 143 A N 1.170 123.997 122.820 0.012 0.000 1.892 143 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 143 A C 2.374 179.969 177.584 0.017 0.000 1.188 143 A CA 1.686 53.732 52.037 0.015 0.000 0.631 143 A CB -0.824 18.186 19.000 0.017 0.000 0.822 143 A HN 0.121 nan 8.150 nan 0.000 0.447 144 V N -0.500 119.425 119.914 0.018 0.000 2.515 144 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 144 V C 2.878 178.983 176.094 0.017 0.000 1.058 144 V CA 1.728 64.040 62.300 0.019 0.000 1.064 144 V CB -1.446 30.390 31.823 0.020 0.000 0.675 144 V HN 0.612 nan 8.190 nan 0.000 0.461 145 A N 0.363 123.192 122.820 0.015 0.000 1.897 145 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 145 A C 2.209 179.802 177.584 0.015 0.000 1.181 145 A CA 1.665 53.711 52.037 0.014 0.000 0.620 145 A CB -0.359 18.648 19.000 0.012 0.000 0.821 145 A HN 0.596 nan 8.150 nan 0.000 0.443 146 E N -0.863 119.346 120.200 0.015 0.000 2.112 146 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 146 E C 0.892 177.502 176.600 0.018 0.000 0.979 146 E CA 0.332 56.741 56.400 0.016 0.000 0.814 146 E CB -0.302 29.407 29.700 0.015 0.000 0.762 146 E HN 0.565 nan 8.360 nan 0.000 0.460 150 A N 1.246 124.080 122.820 0.025 0.000 1.970 150 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 150 A C 1.917 179.522 177.584 0.034 0.000 1.170 150 A CA 0.756 52.812 52.037 0.031 0.000 0.645 150 A CB -0.232 18.788 19.000 0.033 0.000 0.816 150 A HN 0.267 nan 8.150 nan 0.000 0.447 151 L N -1.368 119.872 121.223 0.029 0.000 2.202 151 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 151 L C 2.256 179.140 176.870 0.024 0.000 1.083 151 L CA 0.141 54.998 54.840 0.027 0.000 0.790 151 L CB -0.355 41.717 42.059 0.021 0.000 0.942 151 L HN 0.291 nan 8.230 nan 0.000 0.452 152 L N 1.195 122.432 121.223 0.023 0.000 2.137 152 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 152 L C -0.414 176.473 176.870 0.028 0.000 1.085 152 L CA 2.153 57.007 54.840 0.023 0.000 0.760 152 L CB -1.521 40.551 42.059 0.023 0.000 0.893 152 L HN 0.135 nan 8.230 nan 0.000 0.434 153 P HA -0.069 nan 4.420 nan 0.000 0.225 153 P C 0.634 177.957 177.300 0.038 0.000 1.148 153 P CA 1.568 64.686 63.100 0.030 0.000 0.779 153 P CB 0.061 31.777 31.700 0.027 0.000 0.780 154 A N -2.420 120.424 122.820 0.041 0.000 2.606 154 A HA 0.174 4.494 4.320 -0.000 0.000 0.230 154 A C 1.445 179.055 177.584 0.044 0.000 1.279 154 A CA -0.106 51.966 52.037 0.058 0.000 1.010 154 A CB -0.810 18.221 19.000 0.051 0.000 1.271 154 A HN 0.073 nan 8.150 nan 0.000 0.584 155 L N 0.735 121.968 121.223 0.017 0.000 2.201 155 L HA -0.001 4.339 4.340 -0.000 0.000 0.212 155 L C 2.042 178.888 176.870 -0.040 0.000 1.105 155 L CA 2.427 57.255 54.840 -0.021 0.000 0.775 155 L CB -0.465 41.582 42.059 -0.020 0.000 0.913 155 L HN 0.467 nan 8.230 nan 0.000 0.440 156 K N -1.285 119.124 120.400 0.015 0.000 1.969 156 K HA -0.315 4.005 4.320 -0.000 0.000 0.216 156 K C 2.324 178.977 176.600 0.088 0.000 1.048 156 K CA 1.908 58.225 56.287 0.051 0.000 0.948 156 K CB -0.416 32.140 32.500 0.094 0.000 0.726 156 K HN 0.406 nan 8.250 nan 0.000 0.442 157 H N 0.209 119.279 119.070 0.000 0.000 2.422 157 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 157 H C 1.604 176.919 175.328 -0.022 0.000 1.098 157 H CA 1.668 57.718 56.048 0.003 0.000 1.315 157 H CB -0.448 29.317 29.762 0.005 0.000 1.382 157 H HN 0.421 nan 8.280 nan 0.000 0.523 158 A N 0.384 123.163 122.820 -0.067 0.000 1.873 158 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 158 A C 2.653 180.139 177.584 -0.163 0.000 1.193 158 A CA 1.868 53.822 52.037 -0.139 0.000 0.629 158 A CB -1.005 17.938 19.000 -0.095 0.000 0.826 158 A HN 0.451 nan 8.150 nan 0.000 0.447 159 L N -0.929 120.164 121.223 -0.216 0.000 2.109 159 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 159 L C 2.593 179.353 176.870 -0.184 0.000 1.086 159 L CA 1.673 56.305 54.840 -0.347 0.000 0.760 159 L CB -0.415 41.136 42.059 -0.847 0.000 0.910 159 L HN 0.431 nan 8.230 nan 0.000 0.437 160 K N 0.320 120.696 120.400 -0.041 0.000 2.032 160 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 160 K C 2.114 178.734 176.600 0.034 0.000 1.048 160 K CA 1.597 57.958 56.287 0.123 0.000 0.927 160 K CB -0.031 32.594 32.500 0.209 0.000 0.712 160 K HN 0.365 nan 8.250 nan 0.000 0.441 161 Q N 0.234 119.988 119.800 -0.077 0.000 2.291 161 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 161 Q C 0.779 176.742 176.000 -0.061 0.000 0.976 161 Q CA 0.586 56.326 55.803 -0.105 0.000 0.875 161 Q CB -0.020 28.576 28.738 -0.236 0.000 0.927 161 Q HN 0.370 nan 8.270 nan 0.000 0.450 162 I N 0.000 120.537 120.570 -0.055 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 162 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494