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 1wps_1_B DATA FIRST_RESID 5 DATA SEQUENCE KERRIGRLSV LLLLNEAEES TQVEELERDG WKVCLGKVGS MDAHKVIAAI DATA SEQUENCE ETASKKSGVI QSEGYRESHA LYHATMEALH GVTRGEMLLG SLLRTVGLRF DATA SEQUENCE AVLRGNPYES EAEGDWIAVS LYGTIGAPIK GLEHETFGVG INHI 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.608 176.600 0.013 0.000 0.988 5 K CA 0.000 56.288 56.287 0.002 0.000 0.838 5 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 6 E N -0.141 120.069 120.200 0.017 0.000 2.067 6 E HA 0.216 4.566 4.350 0.000 0.000 0.194 6 E C 0.580 177.222 176.600 0.070 0.000 0.950 6 E CA 0.286 56.704 56.400 0.029 0.000 0.872 6 E CB 0.721 30.426 29.700 0.008 0.000 0.877 6 E HN 0.259 nan 8.360 nan 0.000 0.470 7 R N 0.484 121.030 120.500 0.077 0.000 2.818 7 R HA 0.259 4.599 4.340 0.000 0.000 0.258 7 R C -1.438 174.945 176.300 0.139 0.000 1.797 7 R CA -0.251 55.952 56.100 0.172 0.000 1.532 7 R CB 0.411 30.801 30.300 0.150 0.000 1.413 7 R HN -0.010 nan 8.270 nan 0.000 0.622 8 R N 3.707 124.264 120.500 0.095 0.000 2.312 8 R HA 0.202 4.542 4.340 0.000 0.000 0.310 8 R C 1.335 177.642 176.300 0.012 0.000 1.064 8 R CA -0.333 55.785 56.100 0.029 0.000 0.983 8 R CB 1.217 31.512 30.300 -0.008 0.000 1.139 8 R HN 0.509 nan 8.270 nan 0.000 0.536 9 I N 2.060 122.662 120.570 0.053 0.000 2.181 9 I HA -0.309 3.861 4.170 0.000 0.000 0.247 9 I C 1.765 177.834 176.117 -0.081 0.000 1.081 9 I CA 2.247 63.523 61.300 -0.039 0.000 1.340 9 I CB 0.016 38.098 38.000 0.136 0.000 1.036 9 I HN 0.759 nan 8.210 nan 0.000 0.417 10 G N 0.334 109.114 108.800 -0.033 0.000 2.433 10 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 10 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 10 G C 1.743 176.636 174.900 -0.012 0.000 1.186 10 G CA 0.897 45.989 45.100 -0.013 0.000 0.779 10 G HN 0.443 nan 8.290 nan 0.000 0.543 11 R N 0.032 120.522 120.500 -0.016 0.000 2.082 11 R HA 0.006 4.346 4.340 0.000 0.000 0.234 11 R C 2.652 178.926 176.300 -0.044 0.000 1.136 11 R CA 1.355 57.448 56.100 -0.012 0.000 0.935 11 R CB -0.531 29.761 30.300 -0.014 0.000 0.842 11 R HN 0.368 nan 8.270 nan 0.000 0.430 12 L N 0.247 121.415 121.223 -0.091 0.000 1.976 12 L HA -0.307 4.033 4.340 0.000 0.000 0.223 12 L C 2.740 179.521 176.870 -0.149 0.000 1.081 12 L CA 1.982 56.725 54.840 -0.162 0.000 0.784 12 L CB -0.855 41.010 42.059 -0.324 0.000 0.896 12 L HN 0.373 nan 8.230 nan 0.000 0.438 13 S N -0.693 114.914 115.700 -0.155 0.000 2.380 13 S HA -0.202 4.268 4.470 0.000 0.000 0.229 13 S C 1.870 176.467 174.600 -0.005 0.000 1.043 13 S CA 1.837 59.983 58.200 -0.089 0.000 1.038 13 S CB -0.258 62.909 63.200 -0.056 0.000 0.872 13 S HN 0.214 nan 8.310 nan 0.000 0.456 14 V N 1.779 121.714 119.914 0.034 0.000 2.255 14 V HA -0.069 4.051 4.120 0.000 0.000 0.243 14 V C 2.385 178.504 176.094 0.042 0.000 1.038 14 V CA 1.849 64.220 62.300 0.117 0.000 1.008 14 V CB -0.725 31.211 31.823 0.189 0.000 0.645 14 V HN 0.499 nan 8.190 nan 0.000 0.449 15 L N -0.453 120.766 121.223 -0.007 0.000 2.270 15 L HA -0.234 4.106 4.340 0.000 0.000 0.217 15 L C 2.348 179.198 176.870 -0.032 0.000 1.107 15 L CA 1.177 55.997 54.840 -0.034 0.000 0.772 15 L CB -0.531 41.501 42.059 -0.044 0.000 0.902 15 L HN 0.373 nan 8.230 nan 0.000 0.439 16 L N -0.968 120.236 121.223 -0.032 0.000 2.127 16 L HA -0.097 4.243 4.340 0.000 0.000 0.203 16 L C 2.168 179.038 176.870 -0.000 0.000 1.080 16 L CA 1.279 56.099 54.840 -0.035 0.000 0.768 16 L CB -0.301 41.720 42.059 -0.064 0.000 0.924 16 L HN 0.035 nan 8.230 nan 0.000 0.444 17 L N -0.437 120.810 121.223 0.039 0.000 1.989 17 L HA -0.196 4.144 4.340 0.000 0.000 0.211 17 L C 2.333 179.261 176.870 0.096 0.000 1.071 17 L CA 1.955 56.852 54.840 0.096 0.000 0.749 17 L CB -0.704 41.468 42.059 0.189 0.000 0.890 17 L HN 0.268 nan 8.230 nan 0.000 0.431 18 L N -0.896 120.352 121.223 0.041 0.000 2.131 18 L HA -0.166 4.174 4.340 0.000 0.000 0.210 18 L C 0.528 177.392 176.870 -0.010 0.000 1.092 18 L CA 0.772 55.594 54.840 -0.031 0.000 0.759 18 L CB -0.537 41.437 42.059 -0.141 0.000 0.903 18 L HN 0.349 nan 8.230 nan 0.000 0.435 19 N N 0.939 119.633 118.700 -0.010 0.000 2.501 19 N HA 0.027 4.767 4.740 0.000 0.000 0.245 19 N C -0.145 175.364 175.510 -0.002 0.000 0.974 19 N CA -0.297 52.746 53.050 -0.010 0.000 0.941 19 N CB 0.654 39.127 38.487 -0.023 0.000 1.122 19 N HN 0.070 nan 8.380 nan 0.000 0.507 20 E N 2.854 123.058 120.200 0.008 0.000 2.674 20 E HA 0.369 4.719 4.350 0.000 0.000 0.240 20 E C -1.346 175.252 176.600 -0.004 0.000 1.213 20 E CA -0.810 55.592 56.400 0.002 0.000 1.357 20 E CB 0.200 29.907 29.700 0.012 0.000 1.467 20 E HN 0.373 nan 8.360 nan 0.000 0.448 21 A N 1.897 124.712 122.820 -0.008 0.000 2.375 21 A HA 0.496 4.816 4.320 0.000 0.000 0.295 21 A C -0.700 176.878 177.584 -0.010 0.000 1.066 21 A CA -0.714 51.318 52.037 -0.008 0.000 0.722 21 A CB 0.597 19.592 19.000 -0.008 0.000 1.206 21 A HN 0.264 nan 8.150 nan 0.000 0.435 22 E N 1.389 121.583 120.200 -0.010 0.000 2.393 22 E HA -0.187 4.163 4.350 0.000 0.000 0.169 22 E C 0.604 177.197 176.600 -0.012 0.000 1.591 22 E CA 1.425 57.819 56.400 -0.009 0.000 0.661 22 E CB -1.265 28.431 29.700 -0.007 0.000 1.097 22 E HN 0.837 nan 8.360 nan 0.000 0.356 23 E N -0.635 119.556 120.200 -0.015 0.000 2.086 23 E HA -0.117 4.233 4.350 0.000 0.000 0.190 23 E C 1.844 178.434 176.600 -0.016 0.000 0.975 23 E CA 0.997 57.385 56.400 -0.020 0.000 0.813 23 E CB -0.069 29.615 29.700 -0.027 0.000 0.768 23 E HN 0.531 nan 8.360 nan 0.000 0.457 24 S N 1.398 117.091 115.700 -0.011 0.000 2.383 24 S HA -0.230 4.240 4.470 0.000 0.000 0.229 24 S C 2.335 176.935 174.600 -0.000 0.000 1.030 24 S CA 1.762 59.959 58.200 -0.005 0.000 1.002 24 S CB -1.031 62.167 63.200 -0.003 0.000 0.829 24 S HN 0.442 nan 8.310 nan 0.000 0.467 25 T N -0.593 113.960 114.554 -0.002 0.000 2.857 25 T HA -0.077 4.273 4.350 0.000 0.000 0.266 25 T C 1.953 176.654 174.700 0.002 0.000 1.048 25 T CA 1.299 63.400 62.100 0.002 0.000 1.139 25 T CB -0.556 68.312 68.868 -0.000 0.000 0.874 25 T HN 0.523 nan 8.240 nan 0.000 0.455 26 Q N -0.116 119.680 119.800 -0.006 0.000 2.269 26 Q HA 0.091 4.431 4.340 0.000 0.000 0.201 26 Q C 2.217 178.208 176.000 -0.014 0.000 0.946 26 Q CA 0.558 56.353 55.803 -0.012 0.000 0.877 26 Q CB 0.109 28.833 28.738 -0.023 0.000 0.963 26 Q HN 0.498 nan 8.270 nan 0.000 0.472 27 V N 0.558 120.466 119.914 -0.010 0.000 2.446 27 V HA -0.160 3.960 4.120 0.000 0.000 0.244 27 V C 1.710 177.817 176.094 0.022 0.000 1.039 27 V CA 1.648 63.945 62.300 -0.005 0.000 1.045 27 V CB -0.254 31.565 31.823 -0.007 0.000 0.681 27 V HN 0.322 nan 8.190 nan 0.000 0.459 28 E N -0.001 120.212 120.200 0.023 0.000 2.150 28 E HA -0.245 4.105 4.350 0.000 0.000 0.193 28 E C 2.243 178.873 176.600 0.050 0.000 0.985 28 E CA 1.180 57.601 56.400 0.036 0.000 0.814 28 E CB -0.066 29.650 29.700 0.026 0.000 0.752 28 E HN 0.685 nan 8.360 nan 0.000 0.466 29 E N 0.732 120.956 120.200 0.041 0.000 2.118 29 E HA -0.232 4.118 4.350 0.000 0.000 0.195 29 E C 2.013 178.667 176.600 0.091 0.000 0.992 29 E CA 0.757 57.189 56.400 0.053 0.000 0.804 29 E CB 0.074 29.794 29.700 0.033 0.000 0.741 29 E HN 0.118 nan 8.360 nan 0.000 0.458 30 L N 1.547 122.816 121.223 0.078 0.000 2.005 30 L HA -0.132 4.208 4.340 0.000 0.000 0.207 30 L C 2.201 179.238 176.870 0.279 0.000 1.072 30 L CA 1.845 56.759 54.840 0.123 0.000 0.744 30 L CB -0.472 41.568 42.059 -0.032 0.000 0.895 30 L HN 0.138 nan 8.230 nan 0.000 0.433 31 E N -0.899 119.411 120.200 0.185 0.000 2.110 31 E HA -0.281 4.069 4.350 0.000 0.000 0.193 31 E C 2.210 178.899 176.600 0.150 0.000 0.988 31 E CA 0.960 57.471 56.400 0.185 0.000 0.804 31 E CB -0.242 29.526 29.700 0.113 0.000 0.745 31 E HN 0.318 nan 8.360 nan 0.000 0.458 32 R N 0.998 121.569 120.500 0.119 0.000 2.316 32 R HA -0.157 4.183 4.340 0.000 0.000 0.232 32 R C 0.616 176.968 176.300 0.087 0.000 1.137 32 R CA 1.044 57.196 56.100 0.086 0.000 1.012 32 R CB 0.115 30.458 30.300 0.071 0.000 0.859 32 R HN -0.040 nan 8.270 nan 0.000 0.474 33 D N -0.633 119.853 120.400 0.143 0.000 2.892 33 D HA 0.150 4.790 4.640 0.000 0.000 0.291 33 D C -0.376 175.872 176.300 -0.087 0.000 1.341 33 D CA 0.348 54.401 54.000 0.088 0.000 0.844 33 D CB 0.323 41.254 40.800 0.218 0.000 1.093 33 D HN 0.319 nan 8.370 nan 0.000 0.480 34 G N 1.164 109.932 108.800 -0.055 0.000 2.350 34 G HA2 -0.283 3.677 3.960 0.000 0.000 0.298 34 G HA3 -0.283 3.677 3.960 0.000 0.000 0.298 34 G C -0.189 174.582 174.900 -0.214 0.000 1.037 34 G CA 0.291 45.307 45.100 -0.140 0.000 1.074 34 G HN 0.347 nan 8.290 nan 0.000 0.511 35 W N -1.025 120.293 121.300 0.031 0.000 2.929 35 W HA 0.733 5.393 4.660 0.000 0.000 0.345 35 W C 0.064 176.604 176.519 0.034 0.000 1.151 35 W CA -1.242 56.125 57.345 0.036 0.000 1.111 35 W CB 1.559 31.041 29.460 0.036 0.000 1.449 35 W HN -0.098 nan 8.180 nan 0.000 0.572 36 K N 2.353 122.989 120.400 0.394 0.000 2.616 36 K HA 0.427 4.747 4.320 0.000 0.000 0.241 36 K C -1.205 175.487 176.600 0.153 0.000 0.961 36 K CA -0.604 55.812 56.287 0.215 0.000 0.942 36 K CB 1.142 33.749 32.500 0.179 0.000 1.153 36 K HN 0.245 nan 8.250 nan 0.000 0.452 37 V N 1.379 121.354 119.914 0.102 0.000 2.532 37 V HA 0.503 4.623 4.120 0.000 0.000 0.295 37 V C 0.056 176.178 176.094 0.046 0.000 1.041 37 V CA -0.950 61.379 62.300 0.047 0.000 0.926 37 V CB 1.709 33.538 31.823 0.011 0.000 0.992 37 V HN 0.873 nan 8.190 nan 0.000 0.457 38 C N 6.708 126.034 119.300 0.043 0.000 2.705 38 C HA 0.704 5.164 4.460 0.000 0.000 0.369 38 C C -1.103 173.883 174.990 -0.008 0.000 1.069 38 C CA -0.429 58.617 59.018 0.046 0.000 1.260 38 C CB -0.297 27.510 27.740 0.111 0.000 1.764 38 C HN 0.906 nan 8.230 nan 0.000 0.469 39 L N 5.579 126.720 121.223 -0.137 0.000 2.301 39 L HA 1.016 5.356 4.340 0.000 0.000 0.264 39 L C 0.686 177.174 176.870 -0.637 0.000 1.016 39 L CA -0.237 54.369 54.840 -0.389 0.000 0.821 39 L CB 2.095 44.003 42.059 -0.252 0.000 1.346 39 L HN 0.955 nan 8.230 nan 0.000 0.429 40 G N 0.357 108.456 108.800 -1.169 0.000 2.489 40 G HA2 0.395 4.355 3.960 0.000 0.000 0.305 40 G HA3 0.395 4.355 3.960 0.000 0.000 0.305 40 G C -2.233 172.282 174.900 -0.642 0.000 1.311 40 G CA -0.450 44.131 45.100 -0.865 0.000 0.813 40 G HN 0.421 nan 8.290 nan 0.000 0.480 41 K N -1.084 119.235 120.400 -0.134 0.000 2.480 41 K HA 0.768 5.088 4.320 0.000 0.000 0.258 41 K C -1.625 175.084 176.600 0.182 0.000 0.990 41 K CA -0.720 55.590 56.287 0.038 0.000 0.857 41 K CB 2.747 35.239 32.500 -0.013 0.000 1.384 41 K HN 0.424 nan 8.250 nan 0.000 0.446 42 V N 0.907 120.908 119.914 0.146 0.000 2.655 42 V HA 0.300 4.420 4.120 0.000 0.000 0.301 42 V C 0.521 176.642 176.094 0.045 0.000 1.082 42 V CA -0.799 61.563 62.300 0.102 0.000 0.899 42 V CB 1.652 33.533 31.823 0.098 0.000 1.014 42 V HN 1.021 nan 8.190 nan 0.000 0.429 43 G N 1.891 110.707 108.800 0.026 0.000 3.262 43 G HA2 0.281 4.241 3.960 0.000 0.000 0.228 43 G HA3 0.281 4.241 3.960 0.000 0.000 0.228 43 G C 0.391 175.295 174.900 0.006 0.000 1.197 43 G CA 0.598 45.705 45.100 0.011 0.000 0.819 43 G HN 0.630 nan 8.290 nan 0.000 0.531 44 S N -0.716 114.987 115.700 0.006 0.000 2.570 44 S HA 0.636 5.106 4.470 0.000 0.000 0.286 44 S C -0.201 174.396 174.600 -0.004 0.000 1.099 44 S CA -0.768 57.432 58.200 -0.000 0.000 0.913 44 S CB 1.718 64.914 63.200 -0.005 0.000 1.085 44 S HN 0.062 nan 8.310 nan 0.000 0.480 45 M N 3.133 122.730 119.600 -0.006 0.000 2.911 45 M HA 0.357 4.837 4.480 0.000 0.000 0.381 45 M C -0.840 175.452 176.300 -0.014 0.000 1.287 45 M CA -0.155 55.138 55.300 -0.011 0.000 0.858 45 M CB 0.158 32.753 32.600 -0.008 0.000 1.385 45 M HN 0.577 nan 8.290 nan 0.000 0.504 46 D N -0.031 120.364 120.400 -0.008 0.000 2.177 46 D HA 0.355 4.995 4.640 0.000 0.000 0.247 46 D C 0.818 177.123 176.300 0.008 0.000 1.063 46 D CA 0.209 54.212 54.000 0.005 0.000 0.867 46 D CB 2.033 42.847 40.800 0.024 0.000 1.168 46 D HN 0.422 nan 8.370 nan 0.000 0.445 47 A N 3.863 126.695 122.820 0.018 0.000 1.892 47 A HA -0.284 4.036 4.320 0.000 0.000 0.218 47 A C 1.926 179.557 177.584 0.078 0.000 1.188 47 A CA 2.000 54.055 52.037 0.030 0.000 0.631 47 A CB -0.807 18.217 19.000 0.041 0.000 0.822 47 A HN 0.836 nan 8.150 nan 0.000 0.447 48 H N 0.028 119.097 119.070 -0.002 0.000 2.357 48 H HA 0.017 4.573 4.556 0.000 0.000 0.301 48 H C 1.823 177.145 175.328 -0.010 0.000 1.082 48 H CA 2.049 58.098 56.048 0.002 0.000 1.342 48 H CB -0.117 29.645 29.762 -0.000 0.000 1.389 48 H HN 0.478 nan 8.280 nan 0.000 0.511 49 K N -0.397 119.935 120.400 -0.114 0.000 2.362 49 K HA -0.034 4.286 4.320 0.000 0.000 0.200 49 K C 1.987 178.500 176.600 -0.145 0.000 1.046 49 K CA 0.977 57.160 56.287 -0.174 0.000 0.952 49 K CB 0.362 32.822 32.500 -0.068 0.000 0.753 49 K HN 0.159 nan 8.250 nan 0.000 0.466 50 V N 0.925 120.771 119.914 -0.113 0.000 2.426 50 V HA -0.147 3.974 4.120 0.000 0.000 0.242 50 V C 2.049 178.034 176.094 -0.181 0.000 1.036 50 V CA 0.918 63.137 62.300 -0.136 0.000 1.044 50 V CB -0.178 31.578 31.823 -0.111 0.000 0.688 50 V HN 0.184 nan 8.190 nan 0.000 0.462 51 I N 0.906 121.403 120.570 -0.122 0.000 2.226 51 I HA -0.169 4.001 4.170 0.000 0.000 0.245 51 I C 2.416 178.470 176.117 -0.106 0.000 1.100 51 I CA 1.809 63.059 61.300 -0.083 0.000 1.374 51 I CB -0.517 37.519 38.000 0.060 0.000 1.057 51 I HN 0.182 nan 8.210 nan 0.000 0.413 52 A N 0.662 123.378 122.820 -0.173 0.000 1.865 52 A HA -0.199 4.121 4.320 0.000 0.000 0.217 52 A C 2.518 180.025 177.584 -0.129 0.000 1.191 52 A CA 2.345 54.266 52.037 -0.193 0.000 0.623 52 A CB -1.544 17.214 19.000 -0.404 0.000 0.826 52 A HN 0.569 nan 8.150 nan 0.000 0.444 53 A N -0.091 122.646 122.820 -0.138 0.000 1.841 53 A HA -0.156 4.164 4.320 0.000 0.000 0.216 53 A C 2.155 179.683 177.584 -0.092 0.000 1.199 53 A CA 1.740 53.731 52.037 -0.077 0.000 0.621 53 A CB -0.849 18.122 19.000 -0.048 0.000 0.835 53 A HN 0.508 nan 8.150 nan 0.000 0.445 54 I N -0.442 119.958 120.570 -0.282 0.000 2.194 54 I HA -0.317 3.853 4.170 0.000 0.000 0.246 54 I C 2.607 178.650 176.117 -0.124 0.000 1.093 54 I CA 1.919 62.981 61.300 -0.396 0.000 1.355 54 I CB -0.381 37.272 38.000 -0.579 0.000 1.046 54 I HN 0.601 nan 8.210 nan 0.000 0.413 55 E N 0.530 120.677 120.200 -0.088 0.000 2.070 55 E HA -0.244 4.106 4.350 0.000 0.000 0.197 55 E C 2.009 178.613 176.600 0.007 0.000 1.004 55 E CA 2.218 58.604 56.400 -0.023 0.000 0.805 55 E CB 0.051 29.741 29.700 -0.017 0.000 0.744 55 E HN 0.481 nan 8.360 nan 0.000 0.451 56 T N 0.520 115.077 114.554 0.006 0.000 2.732 56 T HA -0.006 4.344 4.350 0.000 0.000 0.261 56 T C 1.973 176.711 174.700 0.063 0.000 1.040 56 T CA 1.173 63.292 62.100 0.031 0.000 1.145 56 T CB -0.392 68.490 68.868 0.022 0.000 0.866 56 T HN 0.326 nan 8.240 nan 0.000 0.427 57 A N 1.683 124.564 122.820 0.103 0.000 1.948 57 A HA -0.140 4.180 4.320 0.000 0.000 0.220 57 A C 2.605 180.272 177.584 0.138 0.000 1.177 57 A CA 2.096 54.227 52.037 0.157 0.000 0.636 57 A CB -0.996 18.201 19.000 0.328 0.000 0.815 57 A HN 0.431 nan 8.150 nan 0.000 0.449 58 S N -0.766 115.010 115.700 0.127 0.000 2.356 58 S HA -0.148 4.322 4.470 0.000 0.000 0.223 58 S C 2.039 176.687 174.600 0.081 0.000 1.032 58 S CA 1.642 59.907 58.200 0.108 0.000 1.005 58 S CB -0.220 63.029 63.200 0.082 0.000 0.867 58 S HN 0.699 nan 8.310 nan 0.000 0.449 59 K N 1.382 121.821 120.400 0.065 0.000 2.062 59 K HA 0.003 4.323 4.320 0.000 0.000 0.205 59 K C 2.159 178.790 176.600 0.051 0.000 1.051 59 K CA 1.075 57.395 56.287 0.055 0.000 0.941 59 K CB -0.136 32.393 32.500 0.048 0.000 0.719 59 K HN 0.113 nan 8.250 nan 0.000 0.440 60 K N 0.221 120.653 120.400 0.052 0.000 2.281 60 K HA -0.100 4.220 4.320 0.000 0.000 0.203 60 K C 0.900 177.527 176.600 0.045 0.000 1.046 60 K CA 1.458 57.772 56.287 0.045 0.000 0.938 60 K CB -0.021 32.507 32.500 0.047 0.000 0.737 60 K HN 0.071 nan 8.250 nan 0.000 0.458 61 S N -0.957 114.774 115.700 0.053 0.000 2.592 61 S HA 0.249 4.719 4.470 0.000 0.000 0.243 61 S C 0.371 175.003 174.600 0.053 0.000 1.160 61 S CA 0.206 58.436 58.200 0.050 0.000 1.145 61 S CB 0.450 63.681 63.200 0.052 0.000 0.909 61 S HN 0.499 nan 8.310 nan 0.000 0.487 62 G N 0.582 109.411 108.800 0.049 0.000 2.212 62 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 62 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 62 G C 0.784 175.720 174.900 0.061 0.000 1.002 62 G CA 0.638 45.767 45.100 0.049 0.000 0.729 62 G HN 0.680 nan 8.290 nan 0.000 0.517 63 V N 0.386 120.342 119.914 0.070 0.000 2.302 63 V HA 0.174 4.294 4.120 0.000 0.000 0.243 63 V C 1.569 177.708 176.094 0.075 0.000 1.036 63 V CA 2.074 64.425 62.300 0.085 0.000 1.020 63 V CB -0.250 31.631 31.823 0.096 0.000 0.657 63 V HN 0.770 nan 8.190 nan 0.000 0.453 64 I N -0.641 119.969 120.570 0.066 0.000 2.545 64 I HA 0.577 4.747 4.170 0.000 0.000 0.292 64 I C -0.405 175.741 176.117 0.049 0.000 1.040 64 I CA -0.969 60.365 61.300 0.057 0.000 1.068 64 I CB 1.861 39.898 38.000 0.061 0.000 1.251 64 I HN 0.288 nan 8.210 nan 0.000 0.424 65 Q N 3.522 123.347 119.800 0.041 0.000 2.312 65 Q HA 0.500 4.840 4.340 0.000 0.000 0.236 65 Q C -0.514 175.510 176.000 0.040 0.000 0.965 65 Q CA -0.786 55.038 55.803 0.035 0.000 0.894 65 Q CB 1.249 30.001 28.738 0.024 0.000 1.225 65 Q HN 0.766 nan 8.270 nan 0.000 0.478 66 S N 0.712 116.436 115.700 0.039 0.000 2.474 66 S HA 0.282 4.752 4.470 0.000 0.000 0.320 66 S C -0.057 174.568 174.600 0.040 0.000 1.067 66 S CA -0.479 57.751 58.200 0.050 0.000 1.127 66 S CB 0.671 63.901 63.200 0.051 0.000 0.971 66 S HN 0.884 nan 8.310 nan 0.000 0.472 67 E N 3.441 123.663 120.200 0.038 0.000 2.895 67 E HA 0.159 4.509 4.350 0.000 0.000 0.254 67 E C 0.501 177.071 176.600 -0.050 0.000 1.139 67 E CA 0.233 56.633 56.400 -0.000 0.000 1.832 67 E CB -0.298 29.392 29.700 -0.017 0.000 2.683 67 E HN 0.636 nan 8.360 nan 0.000 1.040 68 G N 0.187 108.955 108.800 -0.053 0.000 2.489 68 G HA2 0.460 4.420 3.960 0.000 0.000 0.327 68 G HA3 0.460 4.420 3.960 0.000 0.000 0.327 68 G C -0.499 174.389 174.900 -0.020 0.000 1.189 68 G CA -0.545 44.463 45.100 -0.153 0.000 0.962 68 G HN 0.002 nan 8.290 nan 0.000 0.486 69 Y N -0.192 120.015 120.300 -0.156 0.000 2.583 69 Y HA 0.057 4.607 4.550 0.000 0.000 0.293 69 Y C 2.663 178.347 175.900 -0.360 0.000 1.157 69 Y CA -0.030 57.928 58.100 -0.237 0.000 1.315 69 Y CB -0.447 37.793 38.460 -0.367 0.000 1.021 69 Y HN 0.631 nan 8.280 nan 0.000 0.536 70 R N 0.984 121.401 120.500 -0.139 0.000 2.103 70 R HA -0.222 4.118 4.340 0.000 0.000 0.234 70 R C 1.939 178.251 176.300 0.020 0.000 1.132 70 R CA 2.327 58.368 56.100 -0.098 0.000 0.925 70 R CB -0.218 30.043 30.300 -0.065 0.000 0.842 70 R HN 0.333 nan 8.270 nan 0.000 0.430 71 E N -0.381 119.839 120.200 0.034 0.000 2.110 71 E HA -0.183 4.167 4.350 0.000 0.000 0.193 71 E C 2.009 178.664 176.600 0.092 0.000 0.988 71 E CA 1.357 57.791 56.400 0.057 0.000 0.804 71 E CB -0.092 29.635 29.700 0.044 0.000 0.745 71 E HN 0.306 nan 8.360 nan 0.000 0.458 72 S N -0.375 115.400 115.700 0.126 0.000 2.382 72 S HA -0.187 4.283 4.470 0.000 0.000 0.228 72 S C 1.714 176.422 174.600 0.180 0.000 1.027 72 S CA 1.211 59.501 58.200 0.150 0.000 0.991 72 S CB -0.107 63.199 63.200 0.178 0.000 0.823 72 S HN 0.308 nan 8.310 nan 0.000 0.469 73 H N 1.085 120.136 119.070 -0.032 0.000 2.307 73 H HA 0.289 4.845 4.556 0.000 0.000 0.303 73 H C 2.411 177.636 175.328 -0.171 0.000 1.073 73 H CA 1.257 57.222 56.048 -0.137 0.000 1.338 73 H CB -0.990 28.704 29.762 -0.113 0.000 1.389 73 H HN 0.445 nan 8.280 nan 0.000 0.503 74 A N 0.530 123.401 122.820 0.085 0.000 2.076 74 A HA -0.130 4.190 4.320 0.000 0.000 0.220 74 A C 2.272 179.898 177.584 0.069 0.000 1.160 74 A CA 1.507 53.593 52.037 0.082 0.000 0.653 74 A CB -0.614 18.436 19.000 0.082 0.000 0.801 74 A HN 0.335 nan 8.150 nan 0.000 0.455 75 L N -2.090 119.169 121.223 0.060 0.000 2.102 75 L HA 0.030 4.370 4.340 0.000 0.000 0.202 75 L C 2.168 179.055 176.870 0.028 0.000 1.076 75 L CA 2.009 56.880 54.840 0.051 0.000 0.761 75 L CB -1.089 41.002 42.059 0.053 0.000 0.921 75 L HN 0.461 nan 8.230 nan 0.000 0.444 76 Y N 0.633 120.865 120.300 -0.114 0.000 2.014 76 Y HA -0.400 4.150 4.550 0.000 0.000 0.272 76 Y C 2.649 178.524 175.900 -0.041 0.000 1.164 76 Y CA 2.547 60.562 58.100 -0.141 0.000 1.114 76 Y CB -0.852 37.430 38.460 -0.296 0.000 0.961 76 Y HN 0.482 nan 8.280 nan 0.000 0.489 77 H N -0.861 118.171 119.070 -0.063 0.000 2.319 77 H HA -0.154 4.402 4.556 0.000 0.000 0.299 77 H C 2.352 177.600 175.328 -0.133 0.000 1.092 77 H CA 0.698 56.664 56.048 -0.136 0.000 1.302 77 H CB -0.314 29.459 29.762 0.019 0.000 1.373 77 H HN 0.500 nan 8.280 nan 0.000 0.497 78 A N 0.689 123.548 122.820 0.064 0.000 1.865 78 A HA -0.237 4.083 4.320 0.000 0.000 0.217 78 A C 2.432 179.988 177.584 -0.047 0.000 1.191 78 A CA 2.296 54.349 52.037 0.027 0.000 0.623 78 A CB -1.115 17.916 19.000 0.052 0.000 0.826 78 A HN 0.408 nan 8.150 nan 0.000 0.444 79 T N -0.440 114.058 114.554 -0.094 0.000 2.595 79 T HA -0.244 4.106 4.350 0.000 0.000 0.264 79 T C 1.922 176.527 174.700 -0.158 0.000 1.058 79 T CA 2.041 64.057 62.100 -0.140 0.000 1.166 79 T CB -0.372 68.392 68.868 -0.173 0.000 0.863 79 T HN 0.324 nan 8.240 nan 0.000 0.415 80 M N 1.258 120.696 119.600 -0.269 0.000 2.113 80 M HA -0.174 4.306 4.480 0.000 0.000 0.255 80 M C 2.208 178.487 176.300 -0.035 0.000 1.073 80 M CA 1.785 56.963 55.300 -0.203 0.000 1.091 80 M CB -0.603 31.768 32.600 -0.381 0.000 1.309 80 M HN 0.377 nan 8.290 nan 0.000 0.407 81 E N -1.074 119.063 120.200 -0.105 0.000 2.077 81 E HA -0.195 4.155 4.350 0.000 0.000 0.193 81 E C 1.821 178.401 176.600 -0.033 0.000 0.989 81 E CA 1.397 57.738 56.400 -0.098 0.000 0.800 81 E CB -0.189 29.453 29.700 -0.096 0.000 0.746 81 E HN 0.555 nan 8.360 nan 0.000 0.452 82 A N 0.869 123.655 122.820 -0.055 0.000 1.969 82 A HA -0.134 4.186 4.320 0.000 0.000 0.218 82 A C 2.090 179.641 177.584 -0.055 0.000 1.169 82 A CA 1.079 53.068 52.037 -0.081 0.000 0.635 82 A CB -0.493 18.447 19.000 -0.099 0.000 0.810 82 A HN 0.388 nan 8.150 nan 0.000 0.445 83 L N -0.976 120.231 121.223 -0.027 0.000 2.109 83 L HA -0.057 4.283 4.340 0.000 0.000 0.207 83 L C 2.061 178.936 176.870 0.008 0.000 1.086 83 L CA 2.100 56.927 54.840 -0.022 0.000 0.760 83 L CB -0.964 41.070 42.059 -0.041 0.000 0.910 83 L HN 0.507 nan 8.230 nan 0.000 0.437 84 H N -1.048 117.979 119.070 -0.073 0.000 2.489 84 H HA -0.014 4.542 4.556 0.000 0.000 0.293 84 H C 2.065 177.368 175.328 -0.041 0.000 1.066 84 H CA 1.308 57.325 56.048 -0.052 0.000 1.305 84 H CB -0.248 29.483 29.762 -0.052 0.000 1.386 84 H HN 0.453 nan 8.280 nan 0.000 0.551 85 G N -0.792 108.045 108.800 0.061 0.000 2.426 85 G HA2 -0.110 3.850 3.960 0.000 0.000 0.214 85 G HA3 -0.110 3.850 3.960 0.000 0.000 0.214 85 G C 1.722 176.630 174.900 0.014 0.000 1.156 85 G CA 0.689 45.801 45.100 0.019 0.000 0.802 85 G HN 0.280 nan 8.290 nan 0.000 0.534 86 V N 1.713 121.626 119.914 -0.001 0.000 2.295 86 V HA -0.052 4.068 4.120 0.000 0.000 0.246 86 V C 1.876 177.975 176.094 0.008 0.000 1.049 86 V CA 1.813 64.124 62.300 0.018 0.000 1.024 86 V CB -1.133 30.694 31.823 0.006 0.000 0.648 86 V HN 0.510 nan 8.190 nan 0.000 0.447 87 T N -0.876 113.662 114.554 -0.027 0.000 2.747 87 T HA 0.467 4.817 4.350 0.000 0.000 0.301 87 T C 0.364 175.036 174.700 -0.045 0.000 0.952 87 T CA -0.466 61.606 62.100 -0.048 0.000 0.983 87 T CB 1.899 70.712 68.868 -0.090 0.000 0.930 87 T HN 0.333 nan 8.240 nan 0.000 0.494 88 R N 2.410 122.895 120.500 -0.025 0.000 2.006 88 R HA 0.483 4.823 4.340 0.000 0.000 0.181 88 R C 1.702 177.990 176.300 -0.019 0.000 1.617 88 R CA 0.673 56.765 56.100 -0.013 0.000 1.276 88 R CB -0.173 30.133 30.300 0.009 0.000 1.107 88 R HN 0.699 nan 8.270 nan 0.000 0.474 89 G N -0.616 108.170 108.800 -0.023 0.000 2.371 89 G HA2 -0.044 3.916 3.960 0.000 0.000 0.205 89 G HA3 -0.044 3.916 3.960 0.000 0.000 0.205 89 G C 0.843 175.720 174.900 -0.038 0.000 1.486 89 G CA -0.080 45.005 45.100 -0.025 0.000 0.553 89 G HN 0.328 nan 8.290 nan 0.000 1.124 90 E N -0.167 120.002 120.200 -0.053 0.000 2.152 90 E HA 0.015 4.365 4.350 0.000 0.000 0.192 90 E C 2.196 178.736 176.600 -0.101 0.000 0.983 90 E CA 0.546 56.896 56.400 -0.085 0.000 0.818 90 E CB -0.034 29.593 29.700 -0.122 0.000 0.758 90 E HN 0.282 nan 8.360 nan 0.000 0.467 91 M N 0.773 120.323 119.600 -0.084 0.000 2.319 91 M HA -0.072 4.408 4.480 0.000 0.000 0.265 91 M C 1.930 178.200 176.300 -0.051 0.000 1.068 91 M CA 0.850 56.108 55.300 -0.070 0.000 1.118 91 M CB -0.393 32.178 32.600 -0.048 0.000 1.395 91 M HN 0.197 nan 8.290 nan 0.000 0.435 92 L N 0.829 122.024 121.223 -0.047 0.000 2.010 92 L HA -0.232 4.109 4.340 0.000 0.000 0.219 92 L C 1.143 177.993 176.870 -0.034 0.000 1.077 92 L CA 1.091 55.907 54.840 -0.040 0.000 0.773 92 L CB -1.124 40.914 42.059 -0.033 0.000 0.892 92 L HN 0.353 nan 8.230 nan 0.000 0.436 93 L N -0.972 120.231 121.223 -0.034 0.000 2.865 93 L HA 0.523 4.863 4.340 0.000 0.000 0.233 93 L C 0.274 177.129 176.870 -0.025 0.000 1.320 93 L CA -0.180 54.644 54.840 -0.026 0.000 1.225 93 L CB -0.356 41.690 42.059 -0.022 0.000 1.542 93 L HN 0.022 nan 8.230 nan 0.000 0.432 94 G N -0.754 108.031 108.800 -0.024 0.000 3.025 94 G HA2 0.476 4.436 3.960 0.000 0.000 0.305 94 G HA3 0.476 4.436 3.960 0.000 0.000 0.305 94 G C -0.303 174.591 174.900 -0.011 0.000 1.568 94 G CA -0.368 44.722 45.100 -0.016 0.000 0.916 94 G HN 0.161 nan 8.290 nan 0.000 0.502 95 S N 1.472 117.168 115.700 -0.007 0.000 2.825 95 S HA 0.252 4.722 4.470 0.000 0.000 0.242 95 S C -0.396 174.203 174.600 -0.002 0.000 0.980 95 S CA -0.335 57.862 58.200 -0.006 0.000 1.107 95 S CB 0.385 63.579 63.200 -0.010 0.000 1.172 95 S HN 0.545 nan 8.310 nan 0.000 0.483 96 L N 2.055 123.279 121.223 0.002 0.000 2.388 96 L HA 0.505 4.845 4.340 0.000 0.000 0.267 96 L C -0.220 176.653 176.870 0.006 0.000 0.995 96 L CA -0.817 54.025 54.840 0.003 0.000 0.864 96 L CB 0.586 42.647 42.059 0.004 0.000 1.216 96 L HN 0.329 nan 8.230 nan 0.000 0.430 97 L N 3.963 125.189 121.223 0.005 0.000 3.829 97 L HA -0.260 4.080 4.340 0.000 0.000 0.440 97 L C 0.405 177.279 176.870 0.008 0.000 1.192 97 L CA 0.523 55.366 54.840 0.005 0.000 0.848 97 L CB -1.316 40.746 42.059 0.005 0.000 1.744 97 L HN 0.720 nan 8.230 nan 0.000 0.920 98 R N 0.644 121.149 120.500 0.009 0.000 2.370 98 R HA 0.085 4.425 4.340 0.000 0.000 0.309 98 R C 0.814 177.120 176.300 0.011 0.000 1.059 98 R CA 0.016 56.124 56.100 0.013 0.000 0.981 98 R CB 0.851 31.160 30.300 0.015 0.000 0.972 98 R HN 0.052 nan 8.270 nan 0.000 0.437 99 T N 3.570 118.131 114.554 0.011 0.000 2.771 99 T HA 0.149 4.499 4.350 0.000 0.000 0.277 99 T C 0.038 174.739 174.700 0.003 0.000 0.919 99 T CA -0.555 61.547 62.100 0.005 0.000 1.163 99 T CB -0.307 68.562 68.868 0.002 0.000 0.876 99 T HN 0.384 nan 8.240 nan 0.000 0.545 100 V N 3.520 123.434 119.914 0.000 0.000 2.378 100 V HA 0.904 5.024 4.120 0.000 0.000 0.288 100 V C 0.328 176.416 176.094 -0.010 0.000 1.016 100 V CA -0.784 61.514 62.300 -0.003 0.000 0.840 100 V CB 1.393 33.217 31.823 0.001 0.000 0.994 100 V HN 0.811 nan 8.190 nan 0.000 0.431 101 G N 5.617 114.402 108.800 -0.025 0.000 2.671 101 G HA2 0.607 4.567 3.960 0.000 0.000 0.318 101 G HA3 0.607 4.567 3.960 0.000 0.000 0.318 101 G C -0.872 174.001 174.900 -0.045 0.000 1.250 101 G CA -0.613 44.469 45.100 -0.030 0.000 1.028 101 G HN 0.772 nan 8.290 nan 0.000 0.501 102 L N 2.476 123.695 121.223 -0.007 0.000 2.272 102 L HA 0.520 4.860 4.340 0.000 0.000 0.289 102 L C 0.514 177.424 176.870 0.067 0.000 1.032 102 L CA -0.862 53.988 54.840 0.017 0.000 0.810 102 L CB 1.640 43.730 42.059 0.051 0.000 1.205 102 L HN 0.452 nan 8.230 nan 0.000 0.422 103 R N 4.170 124.690 120.500 0.034 0.000 2.346 103 R HA 0.557 4.897 4.340 0.000 0.000 0.311 103 R C -1.164 175.232 176.300 0.160 0.000 0.983 103 R CA -0.422 55.703 56.100 0.041 0.000 0.880 103 R CB 1.079 31.373 30.300 -0.009 0.000 1.100 103 R HN 0.445 nan 8.270 nan 0.000 0.453 104 F N 1.599 121.567 119.950 0.031 0.000 2.620 104 F HA 0.893 5.420 4.527 0.000 0.000 0.320 104 F C -1.635 174.185 175.800 0.033 0.000 1.069 104 F CA -1.157 56.864 58.000 0.036 0.000 0.953 104 F CB 1.672 40.680 39.000 0.013 0.000 1.322 104 F HN 0.561 nan 8.300 nan 0.000 0.479 105 A N 1.559 124.559 122.820 0.300 0.000 2.486 105 A HA 0.808 5.128 4.320 0.000 0.000 0.300 105 A C -1.975 175.758 177.584 0.248 0.000 1.048 105 A CA -0.779 51.351 52.037 0.154 0.000 0.696 105 A CB 1.637 20.676 19.000 0.065 0.000 1.278 105 A HN 0.938 nan 8.150 nan 0.000 0.405 106 V N 1.894 121.925 119.914 0.195 0.000 2.789 106 V HA 0.733 4.853 4.120 0.000 0.000 0.311 106 V C -1.210 174.936 176.094 0.087 0.000 1.073 106 V CA -0.564 61.832 62.300 0.159 0.000 0.921 106 V CB 1.707 33.651 31.823 0.202 0.000 1.009 106 V HN 0.909 nan 8.190 nan 0.000 0.426 107 L N 4.511 125.775 121.223 0.069 0.000 2.470 107 L HA 0.715 5.055 4.340 0.000 0.000 0.268 107 L C -0.786 176.177 176.870 0.155 0.000 0.964 107 L CA -0.338 54.526 54.840 0.040 0.000 0.839 107 L CB 1.707 43.688 42.059 -0.131 0.000 1.276 107 L HN 0.692 nan 8.230 nan 0.000 0.403 108 R N 3.363 124.011 120.500 0.247 0.000 2.534 108 R HA 0.908 5.248 4.340 0.000 0.000 0.301 108 R C -0.738 175.838 176.300 0.460 0.000 0.961 108 R CA 0.038 56.317 56.100 0.299 0.000 0.871 108 R CB 1.713 32.126 30.300 0.189 0.000 1.170 108 R HN 0.945 nan 8.270 nan 0.000 0.446 109 G N 1.895 110.956 108.800 0.434 0.000 2.315 109 G HA2 0.035 3.995 3.960 0.000 0.000 0.294 109 G HA3 0.035 3.995 3.960 0.000 0.000 0.294 109 G C -1.869 173.115 174.900 0.140 0.000 1.300 109 G CA -0.906 44.310 45.100 0.195 0.000 0.843 109 G HN 0.580 nan 8.290 nan 0.000 0.527 110 N N 0.407 119.033 118.700 -0.124 0.000 2.392 110 N HA 0.554 5.294 4.740 0.000 0.000 0.283 110 N C -2.489 172.980 175.510 -0.068 0.000 1.003 110 N CA -1.967 51.126 53.050 0.072 0.000 0.892 110 N CB 2.674 41.221 38.487 0.099 0.000 1.193 110 N HN 0.045 nan 8.380 nan 0.000 0.487 111 P HA 0.044 nan 4.420 nan 0.000 0.226 111 P C -1.130 176.141 177.300 -0.048 0.000 1.783 111 P CA -0.116 62.949 63.100 -0.057 0.000 0.980 111 P CB -0.825 30.727 31.700 -0.247 0.000 1.967 112 Y N 2.802 123.036 120.300 -0.111 0.000 2.745 112 Y HA -0.081 4.469 4.550 0.000 0.000 0.335 112 Y C 1.491 177.361 175.900 -0.050 0.000 1.212 112 Y CA 0.208 58.271 58.100 -0.063 0.000 1.535 112 Y CB 0.467 38.880 38.460 -0.078 0.000 1.220 112 Y HN 0.291 nan 8.280 nan 0.000 0.531 113 E N 2.393 122.286 120.200 -0.512 0.000 2.192 113 E HA 0.045 4.395 4.350 0.000 0.000 0.196 113 E C 0.692 176.869 176.600 -0.706 0.000 0.922 113 E CA 1.176 57.290 56.400 -0.476 0.000 0.924 113 E CB -0.172 29.395 29.700 -0.222 0.000 0.911 113 E HN 0.616 nan 8.360 nan 0.000 0.478 114 S N -0.315 115.063 115.700 -0.537 0.000 4.257 114 S HA 0.010 4.480 4.470 0.000 0.000 0.208 114 S C 1.837 176.477 174.600 0.067 0.000 1.152 114 S CA 0.307 58.329 58.200 -0.297 0.000 1.110 114 S CB 0.019 63.138 63.200 -0.136 0.000 1.434 114 S HN 0.152 nan 8.310 nan 0.000 0.509 115 E N 2.502 122.743 120.200 0.068 0.000 2.136 115 E HA -0.124 4.226 4.350 0.000 0.000 0.202 115 E C 0.871 177.624 176.600 0.255 0.000 1.019 115 E CA 1.311 57.802 56.400 0.151 0.000 0.819 115 E CB -0.602 29.175 29.700 0.128 0.000 0.739 115 E HN 1.238 nan 8.360 nan 0.000 0.458 116 A N 0.585 123.637 122.820 0.387 0.000 2.203 116 A HA -0.304 4.016 4.320 0.000 0.000 0.279 116 A C 0.638 178.368 177.584 0.243 0.000 1.396 116 A CA 1.261 53.528 52.037 0.383 0.000 0.747 116 A CB -1.683 17.463 19.000 0.243 0.000 1.151 116 A HN 0.602 nan 8.150 nan 0.000 0.345 117 E N -0.111 120.272 120.200 0.304 0.000 2.016 117 E HA 0.239 4.589 4.350 0.000 0.000 0.190 117 E C 1.359 178.077 176.600 0.196 0.000 0.985 117 E CA 1.040 57.583 56.400 0.239 0.000 0.802 117 E CB 0.087 29.963 29.700 0.293 0.000 0.762 117 E HN 1.151 nan 8.360 nan 0.000 0.448 118 G N -0.330 108.602 108.800 0.221 0.000 2.570 118 G HA2 0.208 4.168 3.960 0.000 0.000 0.310 118 G HA3 0.208 4.168 3.960 0.000 0.000 0.310 118 G C -1.700 173.111 174.900 -0.149 0.000 1.266 118 G CA -0.691 44.419 45.100 0.017 0.000 0.825 118 G HN -0.098 nan 8.290 nan 0.000 0.483 119 D N -0.622 119.583 120.400 -0.326 0.000 2.268 119 D HA 0.552 5.192 4.640 0.000 0.000 0.249 119 D C -0.511 175.556 176.300 -0.389 0.000 1.008 119 D CA -0.001 53.907 54.000 -0.153 0.000 0.939 119 D CB 1.353 42.123 40.800 -0.051 0.000 1.170 119 D HN 0.265 nan 8.370 nan 0.000 0.468 120 W N 0.478 121.689 121.300 -0.149 0.000 2.762 120 W HA 0.576 5.236 4.660 0.000 0.000 0.355 120 W C -0.618 175.929 176.519 0.046 0.000 1.124 120 W CA -0.731 56.575 57.345 -0.065 0.000 1.141 120 W CB 1.790 31.267 29.460 0.028 0.000 1.432 120 W HN 0.096 nan 8.180 nan 0.000 0.586 121 I N 1.387 122.135 120.570 0.296 0.000 2.569 121 I HA 0.547 4.717 4.170 0.000 0.000 0.290 121 I C -1.112 175.129 176.117 0.207 0.000 1.088 121 I CA -0.438 60.985 61.300 0.205 0.000 1.047 121 I CB 1.542 39.618 38.000 0.127 0.000 1.237 121 I HN 0.294 nan 8.210 nan 0.000 0.421 122 A N 7.073 129.987 122.820 0.157 0.000 2.340 122 A HA 0.757 5.077 4.320 0.000 0.000 0.297 122 A C -1.561 176.064 177.584 0.068 0.000 1.195 122 A CA -0.502 51.599 52.037 0.107 0.000 0.769 122 A CB 1.054 20.102 19.000 0.081 0.000 1.163 122 A HN 0.431 nan 8.150 nan 0.000 0.472 123 V N 2.971 122.914 119.914 0.047 0.000 2.398 123 V HA 0.690 4.810 4.120 0.000 0.000 0.286 123 V C 0.170 176.263 176.094 -0.001 0.000 1.026 123 V CA -0.087 62.233 62.300 0.033 0.000 0.868 123 V CB 1.519 33.341 31.823 -0.002 0.000 0.982 123 V HN 1.071 nan 8.190 nan 0.000 0.443 124 S N 6.004 121.719 115.700 0.024 0.000 2.538 124 S HA 0.881 5.351 4.470 0.000 0.000 0.288 124 S C -1.136 173.493 174.600 0.049 0.000 1.108 124 S CA -0.812 57.363 58.200 -0.043 0.000 0.971 124 S CB 1.685 64.852 63.200 -0.055 0.000 1.041 124 S HN 0.434 nan 8.310 nan 0.000 0.483 125 L N 2.259 123.478 121.223 -0.007 0.000 2.341 125 L HA 0.717 5.057 4.340 0.000 0.000 0.267 125 L C -1.372 175.651 176.870 0.255 0.000 1.009 125 L CA -1.073 53.846 54.840 0.131 0.000 0.819 125 L CB 1.715 43.817 42.059 0.072 0.000 1.323 125 L HN 0.845 nan 8.230 nan 0.000 0.425 126 Y N 1.003 121.408 120.300 0.174 0.000 2.301 126 Y HA 0.682 5.232 4.550 0.000 0.000 0.334 126 Y C -0.511 175.477 175.900 0.147 0.000 1.158 126 Y CA -0.978 57.265 58.100 0.239 0.000 1.266 126 Y CB 1.068 39.710 38.460 0.303 0.000 1.153 126 Y HN 0.593 nan 8.280 nan 0.000 0.453 127 G N 1.496 110.181 108.800 -0.190 0.000 3.016 127 G HA2 0.596 4.556 3.960 0.000 0.000 0.270 127 G HA3 0.596 4.556 3.960 0.000 0.000 0.270 127 G C -1.182 173.542 174.900 -0.293 0.000 1.352 127 G CA -0.834 44.086 45.100 -0.300 0.000 1.060 127 G HN 0.485 nan 8.290 nan 0.000 0.538 128 T N -0.934 113.518 114.554 -0.170 0.000 2.916 128 T HA 0.662 5.012 4.350 0.000 0.000 0.292 128 T C -1.126 173.569 174.700 -0.007 0.000 1.055 128 T CA -0.536 61.517 62.100 -0.079 0.000 1.009 128 T CB 1.094 69.903 68.868 -0.097 0.000 1.118 128 T HN 0.309 nan 8.240 nan 0.000 0.497 129 I N 2.337 122.936 120.570 0.048 0.000 2.447 129 I HA 0.449 4.619 4.170 0.000 0.000 0.287 129 I C 0.720 176.886 176.117 0.080 0.000 1.023 129 I CA -1.115 60.231 61.300 0.077 0.000 1.083 129 I CB 1.911 39.992 38.000 0.135 0.000 1.245 129 I HN 0.748 nan 8.210 nan 0.000 0.434 130 G N 4.542 113.371 108.800 0.048 0.000 2.339 130 G HA2 0.597 4.557 3.960 0.000 0.000 0.287 130 G HA3 0.597 4.557 3.960 0.000 0.000 0.287 130 G C -0.118 174.821 174.900 0.066 0.000 1.163 130 G CA -0.210 44.910 45.100 0.032 0.000 0.872 130 G HN 0.730 nan 8.290 nan 0.000 0.464 131 A N 4.298 127.157 122.820 0.066 0.000 2.279 131 A HA 0.758 5.079 4.320 0.000 0.000 0.303 131 A C -0.457 177.156 177.584 0.048 0.000 1.108 131 A CA -1.354 50.741 52.037 0.097 0.000 0.830 131 A CB 1.062 20.140 19.000 0.130 0.000 1.106 131 A HN 0.516 nan 8.150 nan 0.000 0.493 132 P HA -0.079 nan 4.420 nan 0.000 0.219 132 P C 0.471 177.783 177.300 0.021 0.000 1.146 132 P CA 0.857 63.974 63.100 0.028 0.000 0.808 132 P CB -0.009 31.707 31.700 0.027 0.000 0.779 133 I N 0.631 121.215 120.570 0.024 0.000 2.720 133 I HA 0.088 4.258 4.170 0.000 0.000 0.287 133 I C 1.156 177.275 176.117 0.003 0.000 1.090 133 I CA -0.949 60.358 61.300 0.013 0.000 1.384 133 I CB 0.264 38.273 38.000 0.015 0.000 1.420 133 I HN -0.064 nan 8.210 nan 0.000 0.575 134 K N 2.577 122.976 120.400 -0.002 0.000 2.219 134 K HA 0.247 4.567 4.320 0.000 0.000 0.258 134 K C 0.827 177.417 176.600 -0.016 0.000 1.008 134 K CA 0.506 56.789 56.287 -0.007 0.000 0.928 134 K CB 0.474 32.971 32.500 -0.005 0.000 0.983 134 K HN 0.837 nan 8.250 nan 0.000 0.484 135 G N 1.898 110.686 108.800 -0.020 0.000 2.258 135 G HA2 -0.253 3.707 3.960 0.000 0.000 0.274 135 G HA3 -0.253 3.707 3.960 0.000 0.000 0.274 135 G C -0.635 174.237 174.900 -0.046 0.000 1.021 135 G CA 0.636 45.719 45.100 -0.028 0.000 0.798 135 G HN 0.432 nan 8.290 nan 0.000 0.507 136 L N -0.285 120.903 121.223 -0.059 0.000 2.409 136 L HA 0.782 5.122 4.340 0.000 0.000 0.272 136 L C -0.439 176.340 176.870 -0.151 0.000 0.980 136 L CA -0.960 53.811 54.840 -0.114 0.000 0.826 136 L CB 1.591 43.589 42.059 -0.102 0.000 1.268 136 L HN 0.285 nan 8.230 nan 0.000 0.407 137 E N 3.652 123.718 120.200 -0.224 0.000 2.343 137 E HA 0.535 4.885 4.350 0.000 0.000 0.270 137 E C -1.410 174.985 176.600 -0.342 0.000 0.895 137 E CA -0.951 55.335 56.400 -0.190 0.000 0.767 137 E CB 2.139 31.789 29.700 -0.083 0.000 1.248 137 E HN 0.486 nan 8.360 nan 0.000 0.440 138 H N 1.004 120.088 119.070 0.022 0.000 2.538 138 H HA 0.281 4.837 4.556 0.000 0.000 0.353 138 H C -0.729 174.634 175.328 0.057 0.000 1.109 138 H CA -0.521 55.550 56.048 0.038 0.000 1.192 138 H CB 1.734 31.515 29.762 0.032 0.000 1.555 138 H HN 0.459 nan 8.280 nan 0.000 0.518 139 E N 1.694 122.022 120.200 0.213 0.000 2.301 139 E HA 0.281 4.631 4.350 0.000 0.000 0.275 139 E C -0.130 176.624 176.600 0.256 0.000 1.030 139 E CA -0.540 56.008 56.400 0.248 0.000 0.852 139 E CB 1.372 31.250 29.700 0.298 0.000 1.060 139 E HN 0.592 nan 8.360 nan 0.000 0.401 140 T N -0.376 114.351 114.554 0.289 0.000 2.907 140 T HA 0.680 5.030 4.350 0.000 0.000 0.292 140 T C -0.890 174.085 174.700 0.458 0.000 1.043 140 T CA -0.830 61.430 62.100 0.266 0.000 1.003 140 T CB 1.118 70.076 68.868 0.150 0.000 1.084 140 T HN 0.358 nan 8.240 nan 0.000 0.483 141 F N 0.322 120.368 119.950 0.160 0.000 2.622 141 F HA 0.673 5.200 4.527 0.000 0.000 0.318 141 F C -0.564 175.292 175.800 0.093 0.000 1.135 141 F CA -0.325 57.768 58.000 0.155 0.000 1.015 141 F CB 1.694 40.750 39.000 0.093 0.000 1.275 141 F HN 1.134 nan 8.300 nan 0.000 0.457 142 G N 3.286 111.737 108.800 -0.582 0.000 2.696 142 G HA2 0.644 4.604 3.960 0.000 0.000 0.295 142 G HA3 0.644 4.604 3.960 0.000 0.000 0.295 142 G C -2.528 172.024 174.900 -0.579 0.000 1.398 142 G CA -0.923 43.898 45.100 -0.464 0.000 0.920 142 G HN 0.703 nan 8.290 nan 0.000 0.492 143 V N 0.195 119.881 119.914 -0.379 0.000 2.612 143 V HA 0.785 4.905 4.120 0.000 0.000 0.301 143 V C 0.291 176.317 176.094 -0.113 0.000 1.059 143 V CA -0.399 61.752 62.300 -0.248 0.000 0.886 143 V CB 1.860 33.544 31.823 -0.232 0.000 1.007 143 V HN 1.203 nan 8.190 nan 0.000 0.426 144 G N 4.724 113.485 108.800 -0.065 0.000 2.478 144 G HA2 0.796 4.756 3.960 0.000 0.000 0.317 144 G HA3 0.796 4.756 3.960 0.000 0.000 0.317 144 G C -1.050 173.868 174.900 0.031 0.000 1.259 144 G CA -0.466 44.622 45.100 -0.021 0.000 0.933 144 G HN 0.601 nan 8.290 nan 0.000 0.478 145 I N 2.728 123.341 120.570 0.070 0.000 2.447 145 I HA 0.381 4.551 4.170 0.000 0.000 0.287 145 I C -0.851 175.394 176.117 0.212 0.000 1.023 145 I CA -0.917 60.472 61.300 0.149 0.000 1.083 145 I CB 2.155 40.241 38.000 0.143 0.000 1.245 145 I HN 0.375 nan 8.210 nan 0.000 0.434 146 N N 4.382 123.235 118.700 0.255 0.000 2.242 146 N HA 0.253 4.993 4.740 0.000 0.000 0.292 146 N C -1.510 174.093 175.510 0.156 0.000 1.125 146 N CA -0.489 52.696 53.050 0.225 0.000 0.783 146 N CB 2.426 41.014 38.487 0.169 0.000 1.558 146 N HN 0.540 nan 8.380 nan 0.000 0.472 147 H N 3.826 122.791 119.070 -0.174 0.000 2.562 147 H HA 0.363 4.919 4.556 0.000 0.000 0.314 147 H C 0.273 175.399 175.328 -0.337 0.000 1.079 147 H CA -0.015 55.616 56.048 -0.696 0.000 1.349 147 H CB 0.516 29.697 29.762 -0.969 0.000 1.432 147 H HN 0.523 nan 8.280 nan 0.000 0.479 148 I N 0.000 120.436 120.570 -0.223 0.000 2.984 148 I HA 0.000 4.170 4.170 0.000 0.000 0.288 148 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 148 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494