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 1brs_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.038 176.094 -0.093 0.000 1.182 3 V CA 0.000 62.234 62.300 -0.110 0.000 1.235 3 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 4 I N 5.060 125.558 120.570 -0.120 0.000 2.310 4 I HA 0.426 4.595 4.170 -0.001 0.000 0.287 4 I C 0.362 176.450 176.117 -0.049 0.000 1.073 4 I CA 0.095 61.351 61.300 -0.074 0.000 1.216 4 I CB 0.722 38.666 38.000 -0.093 0.000 1.415 4 I HN 0.835 nan 8.210 nan 0.000 0.480 5 N N 3.294 121.974 118.700 -0.033 0.000 2.475 5 N HA 0.053 4.793 4.740 -0.001 0.000 0.272 5 N C -0.324 175.145 175.510 -0.068 0.000 1.482 5 N CA -0.461 52.585 53.050 -0.006 0.000 0.863 5 N CB 0.207 38.669 38.487 -0.042 0.000 1.400 5 N HN 0.422 nan 8.380 nan 0.000 0.489 6 T N -3.479 111.041 114.554 -0.056 0.000 2.945 6 T HA 0.500 4.849 4.350 -0.001 0.000 0.286 6 T C 0.893 175.561 174.700 -0.053 0.000 1.025 6 T CA -0.614 61.428 62.100 -0.096 0.000 1.039 6 T CB 0.724 69.588 68.868 -0.006 0.000 1.068 6 T HN -0.144 nan 8.240 nan 0.000 0.497 7 F N 0.911 120.899 119.950 0.063 0.000 2.069 7 F HA -0.070 4.456 4.527 -0.001 0.000 0.298 7 F C 2.400 178.241 175.800 0.069 0.000 1.113 7 F CA 1.602 59.642 58.000 0.067 0.000 1.214 7 F CB -0.642 38.392 39.000 0.055 0.000 0.978 7 F HN 0.597 nan 8.300 nan 0.000 0.474 8 D N -0.128 120.420 120.400 0.247 0.000 2.097 8 D HA -0.122 4.518 4.640 -0.001 0.000 0.195 8 D C 2.495 178.880 176.300 0.141 0.000 0.989 8 D CA 1.505 55.602 54.000 0.162 0.000 0.827 8 D CB -0.997 39.875 40.800 0.121 0.000 0.966 8 D HN 0.347 nan 8.370 nan 0.000 0.456 9 G N 1.357 110.231 108.800 0.123 0.000 2.628 9 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 9 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 9 G C 1.892 176.882 174.900 0.150 0.000 1.240 9 G CA 1.600 46.772 45.100 0.119 0.000 0.792 9 G HN 0.242 nan 8.290 nan 0.000 0.593 10 V N 1.743 121.728 119.914 0.119 0.000 2.332 10 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 10 V C 3.345 179.528 176.094 0.147 0.000 1.055 10 V CA 2.135 64.499 62.300 0.108 0.000 1.038 10 V CB -1.133 30.732 31.823 0.070 0.000 0.651 10 V HN 0.534 nan 8.190 nan 0.000 0.450 11 A N 0.040 122.961 122.820 0.167 0.000 1.902 11 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 11 A C 2.006 179.683 177.584 0.155 0.000 1.181 11 A CA 2.083 54.222 52.037 0.170 0.000 0.623 11 A CB -0.621 18.484 19.000 0.174 0.000 0.818 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 D N -1.891 118.599 120.400 0.150 0.000 2.144 12 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 12 D C 1.646 178.035 176.300 0.147 0.000 0.978 12 D CA 1.281 55.352 54.000 0.119 0.000 0.833 12 D CB -0.386 40.478 40.800 0.108 0.000 0.961 12 D HN 0.583 nan 8.370 nan 0.000 0.470 13 Y N 1.278 121.638 120.300 0.100 0.000 2.200 13 Y HA -0.091 4.459 4.550 -0.001 0.000 0.290 13 Y C 2.169 178.154 175.900 0.142 0.000 1.137 13 Y CA 1.032 59.249 58.100 0.195 0.000 1.163 13 Y CB -0.355 38.185 38.460 0.133 0.000 0.988 13 Y HN -0.106 nan 8.280 nan 0.000 0.518 14 L N -0.355 121.049 121.223 0.301 0.000 2.017 14 L HA -0.279 4.061 4.340 -0.001 0.000 0.208 14 L C 2.656 179.519 176.870 -0.012 0.000 1.073 14 L CA 1.422 56.345 54.840 0.138 0.000 0.745 14 L CB -0.760 41.347 42.059 0.081 0.000 0.894 14 L HN 0.202 nan 8.230 nan 0.000 0.432 15 Q N -0.409 119.399 119.800 0.013 0.000 2.062 15 Q HA -0.234 4.105 4.340 -0.001 0.000 0.209 15 Q C 2.188 178.007 176.000 -0.302 0.000 0.996 15 Q CA 2.519 58.288 55.803 -0.056 0.000 0.859 15 Q CB -0.739 27.984 28.738 -0.026 0.000 0.920 15 Q HN 0.524 nan 8.270 nan 0.000 0.415 16 T N 0.101 114.449 114.554 -0.343 0.000 2.612 16 T HA -0.120 4.229 4.350 -0.001 0.000 0.259 16 T C 1.648 175.846 174.700 -0.836 0.000 1.065 16 T CA 1.448 63.174 62.100 -0.623 0.000 1.167 16 T CB -0.431 68.000 68.868 -0.728 0.000 0.863 16 T HN 0.297 nan 8.240 nan 0.000 0.407 17 Y N 0.075 120.061 120.300 -0.523 0.000 2.523 17 Y HA 0.223 4.772 4.550 -0.001 0.000 0.279 17 Y C 0.883 176.560 175.900 -0.371 0.000 1.139 17 Y CA -0.058 57.758 58.100 -0.473 0.000 1.296 17 Y CB -0.684 37.457 38.460 -0.532 0.000 1.045 17 Y HN 0.480 nan 8.280 nan 0.000 0.538 18 H N -0.829 118.017 119.070 -0.373 0.000 2.791 18 H HA -0.146 4.410 4.556 -0.001 0.000 0.302 18 H C 0.330 175.629 175.328 -0.049 0.000 1.198 18 H CA 0.330 55.959 56.048 -0.698 0.000 1.145 18 H CB -1.556 27.790 29.762 -0.692 0.000 1.385 18 H HN 0.404 nan 8.280 nan 0.000 0.409 19 K N 0.357 120.877 120.400 0.201 0.000 2.607 19 K HA 0.691 5.010 4.320 -0.001 0.000 0.287 19 K C -0.967 175.789 176.600 0.260 0.000 0.996 19 K CA -0.446 55.998 56.287 0.260 0.000 0.876 19 K CB 1.272 33.921 32.500 0.248 0.000 1.496 19 K HN 0.112 nan 8.250 nan 0.000 0.415 20 L N 2.380 123.678 121.223 0.125 0.000 2.350 20 L HA 0.456 4.795 4.340 -0.001 0.000 0.275 20 L C -1.925 174.850 176.870 -0.158 0.000 1.099 20 L CA -1.897 52.924 54.840 -0.033 0.000 0.808 20 L CB 1.556 43.595 42.059 -0.033 0.000 1.149 20 L HN 0.577 nan 8.230 nan 0.000 0.442 21 P HA -0.031 nan 4.420 nan 0.000 0.269 21 P C 0.145 177.320 177.300 -0.208 0.000 1.205 21 P CA 0.303 62.892 63.100 -0.852 0.000 0.780 21 P CB 0.347 31.614 31.700 -0.722 0.000 0.858 22 D N 1.009 121.311 120.400 -0.164 0.000 2.358 22 D HA -0.098 4.541 4.640 -0.001 0.000 0.241 22 D C 0.884 177.099 176.300 -0.142 0.000 1.094 22 D CA 0.338 54.290 54.000 -0.079 0.000 0.907 22 D CB -0.973 39.798 40.800 -0.048 0.000 0.893 22 D HN 0.427 nan 8.370 nan 0.000 0.528 23 N N -0.804 117.723 118.700 -0.289 0.000 2.336 23 N HA 0.022 4.762 4.740 -0.001 0.000 0.189 23 N C -0.684 174.449 175.510 -0.629 0.000 1.113 23 N CA -0.192 52.596 53.050 -0.436 0.000 0.858 23 N CB -0.176 38.002 38.487 -0.516 0.000 0.970 23 N HN 0.421 nan 8.380 nan 0.000 0.471 24 Y N 2.005 122.259 120.300 -0.075 0.000 2.313 24 Y HA 0.443 4.992 4.550 -0.001 0.000 0.332 24 Y C 0.797 176.676 175.900 -0.034 0.000 1.071 24 Y CA -1.207 56.863 58.100 -0.051 0.000 1.169 24 Y CB 1.050 39.491 38.460 -0.031 0.000 1.192 24 Y HN -0.018 nan 8.280 nan 0.000 0.487 25 I N 0.445 121.093 120.570 0.130 0.000 2.686 25 I HA 0.511 4.681 4.170 -0.001 0.000 0.295 25 I C -0.053 176.105 176.117 0.067 0.000 1.114 25 I CA -0.930 60.407 61.300 0.062 0.000 1.038 25 I CB 1.539 39.532 38.000 -0.013 0.000 1.238 25 I HN 0.568 nan 8.210 nan 0.000 0.420 26 T N 1.480 116.081 114.554 0.079 0.000 2.726 26 T HA 0.262 4.612 4.350 -0.001 0.000 0.294 26 T C 0.913 175.657 174.700 0.074 0.000 1.013 26 T CA -0.158 61.993 62.100 0.084 0.000 0.996 26 T CB 1.438 70.363 68.868 0.096 0.000 1.016 26 T HN 0.775 nan 8.240 nan 0.000 0.529 27 K N 0.156 120.628 120.400 0.119 0.000 2.057 27 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 27 K C 2.796 179.553 176.600 0.262 0.000 1.050 27 K CA 1.507 57.933 56.287 0.232 0.000 0.935 27 K CB -0.285 32.384 32.500 0.282 0.000 0.715 27 K HN 0.733 nan 8.250 nan 0.000 0.439 28 S N 0.773 116.575 115.700 0.171 0.000 2.368 28 S HA -0.151 4.318 4.470 -0.001 0.000 0.225 28 S C 2.020 176.699 174.600 0.132 0.000 1.030 28 S CA 1.217 59.500 58.200 0.138 0.000 0.999 28 S CB -0.355 62.904 63.200 0.099 0.000 0.844 28 S HN 0.183 nan 8.310 nan 0.000 0.459 29 E N 1.910 122.178 120.200 0.113 0.000 2.012 29 E HA -0.089 4.261 4.350 -0.001 0.000 0.197 29 E C 2.612 179.279 176.600 0.113 0.000 1.007 29 E CA 1.087 57.542 56.400 0.092 0.000 0.816 29 E CB -1.333 28.407 29.700 0.067 0.000 0.762 29 E HN 0.753 nan 8.360 nan 0.000 0.451 30 A N 0.953 123.848 122.820 0.124 0.000 1.892 30 A HA -0.318 4.002 4.320 -0.001 0.000 0.218 30 A C 2.568 180.357 177.584 0.343 0.000 1.188 30 A CA 3.265 55.402 52.037 0.167 0.000 0.631 30 A CB -1.520 17.483 19.000 0.004 0.000 0.822 30 A HN 0.509 nan 8.150 nan 0.000 0.447 31 Q N -1.055 118.972 119.800 0.378 0.000 2.045 31 Q HA -0.079 4.260 4.340 -0.001 0.000 0.206 31 Q C 2.571 178.673 176.000 0.169 0.000 0.991 31 Q CA 3.238 59.204 55.803 0.272 0.000 0.851 31 Q CB -1.576 27.269 28.738 0.177 0.000 0.911 31 Q HN 1.401 nan 8.270 nan 0.000 0.418 32 A N 0.895 123.799 122.820 0.139 0.000 1.884 32 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 32 A C 2.172 179.814 177.584 0.097 0.000 1.197 32 A CA 1.745 53.840 52.037 0.096 0.000 0.637 32 A CB -0.677 18.371 19.000 0.080 0.000 0.827 32 A HN 0.794 nan 8.150 nan 0.000 0.450 33 L N -0.386 120.906 121.223 0.115 0.000 2.821 33 L HA 0.166 4.506 4.340 -0.001 0.000 0.254 33 L C 1.465 178.411 176.870 0.126 0.000 1.151 33 L CA 0.332 55.233 54.840 0.103 0.000 0.937 33 L CB -1.365 40.744 42.059 0.085 0.000 1.141 33 L HN 0.657 nan 8.230 nan 0.000 0.425 34 G N -0.734 108.143 108.800 0.128 0.000 2.160 34 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.251 34 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.251 34 G C -0.143 174.852 174.900 0.158 0.000 1.008 34 G CA -0.086 45.080 45.100 0.109 0.000 0.724 34 G HN 0.551 nan 8.290 nan 0.000 0.514 35 W N 0.678 121.994 121.300 0.027 0.000 2.356 35 W HA 0.530 5.189 4.660 -0.001 0.000 0.311 35 W C -0.264 176.279 176.519 0.039 0.000 1.328 35 W CA -0.670 56.695 57.345 0.032 0.000 1.251 35 W CB 0.882 30.362 29.460 0.035 0.000 1.280 35 W HN 0.241 nan 8.180 nan 0.000 0.524 36 V N 9.726 129.287 119.914 -0.588 0.000 2.305 36 V HA 0.261 4.380 4.120 -0.001 0.000 0.275 36 V C 1.185 176.788 176.094 -0.818 0.000 1.020 36 V CA -0.015 61.916 62.300 -0.616 0.000 0.811 36 V CB 0.149 31.833 31.823 -0.232 0.000 1.031 36 V HN 0.916 nan 8.190 nan 0.000 0.439 37 A N 4.175 126.238 122.820 -1.263 0.000 1.906 37 A HA -0.246 4.073 4.320 -0.001 0.000 0.222 37 A C 2.311 179.901 177.584 0.009 0.000 1.282 37 A CA 2.909 54.526 52.037 -0.701 0.000 0.675 37 A CB -0.746 17.941 19.000 -0.522 0.000 0.838 37 A HN 0.846 nan 8.150 nan 0.000 0.469 38 S N -0.471 115.194 115.700 -0.059 0.000 2.462 38 S HA -0.165 4.304 4.470 -0.001 0.000 0.243 38 S C 1.781 176.532 174.600 0.252 0.000 1.003 38 S CA 1.599 59.837 58.200 0.063 0.000 0.970 38 S CB -0.310 62.873 63.200 -0.027 0.000 0.762 38 S HN 0.650 nan 8.310 nan 0.000 0.510 39 K N 0.241 120.758 120.400 0.194 0.000 2.056 39 K HA 0.461 4.780 4.320 -0.001 0.000 0.205 39 K C 1.597 178.184 176.600 -0.022 0.000 1.035 39 K CA 0.571 56.945 56.287 0.145 0.000 0.955 39 K CB -1.277 31.239 32.500 0.028 0.000 0.769 39 K HN 0.679 nan 8.250 nan 0.000 0.447 40 G N 2.510 111.298 108.800 -0.021 0.000 2.173 40 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.174 40 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.174 40 G C 0.155 175.001 174.900 -0.090 0.000 1.025 40 G CA 0.151 45.009 45.100 -0.404 0.000 0.706 40 G HN 0.425 nan 8.290 nan 0.000 0.499 41 N N 0.097 118.882 118.700 0.142 0.000 2.276 41 N HA 0.174 4.913 4.740 -0.001 0.000 0.212 41 N C 1.656 177.335 175.510 0.281 0.000 1.127 41 N CA 0.203 53.358 53.050 0.174 0.000 0.834 41 N CB 0.370 38.945 38.487 0.146 0.000 1.014 41 N HN 0.462 nan 8.380 nan 0.000 0.491 42 L N 0.825 122.214 121.223 0.276 0.000 2.131 42 L HA 0.238 4.577 4.340 -0.001 0.000 0.206 42 L C 2.372 179.273 176.870 0.051 0.000 1.087 42 L CA 1.306 56.183 54.840 0.062 0.000 0.767 42 L CB -0.645 41.239 42.059 -0.292 0.000 0.917 42 L HN 0.226 nan 8.230 nan 0.000 0.441 43 A N -0.624 122.241 122.820 0.075 0.000 1.873 43 A HA -0.191 4.129 4.320 -0.001 0.000 0.215 43 A C 1.965 179.547 177.584 -0.002 0.000 1.186 43 A CA 1.806 53.847 52.037 0.008 0.000 0.616 43 A CB -0.768 18.198 19.000 -0.057 0.000 0.823 43 A HN 0.539 nan 8.150 nan 0.000 0.442 44 D N -0.124 120.284 120.400 0.012 0.000 2.097 44 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 44 D C 1.854 178.171 176.300 0.028 0.000 0.989 44 D CA 1.921 55.928 54.000 0.013 0.000 0.827 44 D CB -0.396 40.414 40.800 0.016 0.000 0.966 44 D HN 0.391 nan 8.370 nan 0.000 0.456 45 V N -0.037 119.912 119.914 0.058 0.000 3.623 45 V HA 0.532 4.652 4.120 -0.001 0.000 0.271 45 V C 0.929 177.050 176.094 0.045 0.000 1.248 45 V CA 0.950 63.290 62.300 0.067 0.000 1.156 45 V CB -0.313 31.584 31.823 0.123 0.000 0.870 45 V HN 0.151 nan 8.190 nan 0.000 0.453 46 A N 0.511 123.342 122.820 0.018 0.000 2.333 46 A HA 0.574 4.894 4.320 -0.001 0.000 0.298 46 A C -3.346 174.222 177.584 -0.026 0.000 1.239 46 A CA -0.598 51.433 52.037 -0.010 0.000 0.896 46 A CB 0.197 19.180 19.000 -0.028 0.000 1.421 46 A HN 0.119 nan 8.150 nan 0.000 0.433 47 P HA 0.437 nan 4.420 nan 0.000 0.276 47 P C 1.155 178.417 177.300 -0.063 0.000 1.230 47 P CA 1.717 64.790 63.100 -0.045 0.000 0.776 47 P CB 1.141 32.818 31.700 -0.040 0.000 0.888 48 G N 0.228 108.980 108.800 -0.080 0.000 2.168 48 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.257 48 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.257 48 G C 0.321 175.144 174.900 -0.129 0.000 0.997 48 G CA 0.614 45.652 45.100 -0.103 0.000 0.708 48 G HN 0.892 nan 8.290 nan 0.000 0.520 49 K N -0.776 119.560 120.400 -0.107 0.000 2.185 49 K HA 0.947 5.267 4.320 -0.001 0.000 0.240 49 K C 0.165 176.700 176.600 -0.110 0.000 0.983 49 K CA 0.191 56.389 56.287 -0.149 0.000 0.873 49 K CB 1.745 34.173 32.500 -0.121 0.000 1.118 49 K HN 0.916 nan 8.250 nan 0.000 0.441 50 S N 0.123 115.700 115.700 -0.206 0.000 2.556 50 S HA 0.575 5.044 4.470 -0.001 0.000 0.271 50 S C -0.761 173.808 174.600 -0.051 0.000 1.135 50 S CA -0.666 57.449 58.200 -0.142 0.000 0.858 50 S CB 0.961 64.081 63.200 -0.133 0.000 1.114 50 S HN 0.545 nan 8.310 nan 0.000 0.468 51 I N 2.749 123.251 120.570 -0.113 0.000 2.517 51 I HA 0.475 4.644 4.170 -0.001 0.000 0.285 51 I C 0.877 177.098 176.117 0.173 0.000 1.106 51 I CA 0.501 61.758 61.300 -0.071 0.000 1.402 51 I CB -0.387 37.470 38.000 -0.239 0.000 1.399 51 I HN 0.753 nan 8.210 nan 0.000 0.535 52 G N 2.776 111.705 108.800 0.215 0.000 2.703 52 G HA2 0.520 4.480 3.960 -0.001 0.000 0.294 52 G HA3 0.520 4.480 3.960 -0.001 0.000 0.294 52 G C 0.153 175.107 174.900 0.089 0.000 1.451 52 G CA 0.055 45.194 45.100 0.065 0.000 0.869 52 G HN 0.891 nan 8.290 nan 0.000 0.516 53 G N -0.035 108.825 108.800 0.099 0.000 2.195 53 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.246 53 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.246 53 G C 0.090 175.057 174.900 0.112 0.000 0.984 53 G CA 0.440 45.638 45.100 0.164 0.000 0.633 53 G HN 0.793 nan 8.290 nan 0.000 0.525 54 D N 0.815 121.274 120.400 0.097 0.000 2.357 54 D HA 0.304 4.944 4.640 -0.001 0.000 0.242 54 D C 1.391 177.736 176.300 0.074 0.000 1.153 54 D CA -0.183 53.870 54.000 0.089 0.000 0.918 54 D CB 0.732 41.596 40.800 0.106 0.000 1.181 54 D HN 0.102 nan 8.370 nan 0.000 0.435 55 I N 1.253 121.860 120.570 0.061 0.000 2.813 55 I HA -0.087 4.082 4.170 -0.001 0.000 0.287 55 I C 0.261 176.447 176.117 0.116 0.000 1.196 55 I CA 0.387 61.718 61.300 0.052 0.000 1.421 55 I CB -0.151 37.858 38.000 0.016 0.000 1.365 55 I HN 0.233 nan 8.210 nan 0.000 0.591 56 F N 4.884 124.808 119.950 -0.043 0.000 2.403 56 F HA 0.291 4.818 4.527 -0.001 0.000 0.355 56 F C 1.019 176.776 175.800 -0.072 0.000 1.119 56 F CA -0.356 57.608 58.000 -0.061 0.000 1.007 56 F CB 1.381 40.349 39.000 -0.055 0.000 1.194 56 F HN 0.404 nan 8.300 nan 0.000 0.443 57 S N 3.706 118.989 115.700 -0.696 0.000 2.561 57 S HA -0.101 4.368 4.470 -0.001 0.000 0.225 57 S C 0.616 174.760 174.600 -0.760 0.000 0.977 57 S CA 0.638 58.500 58.200 -0.563 0.000 0.926 57 S CB -0.710 62.273 63.200 -0.362 0.000 0.769 57 S HN 0.770 nan 8.310 nan 0.000 0.533 58 N N 1.476 119.304 118.700 -1.453 0.000 2.705 58 N HA -0.198 4.541 4.740 -0.001 0.000 0.255 58 N C 0.614 175.831 175.510 -0.488 0.000 1.008 58 N CA 0.307 52.838 53.050 -0.865 0.000 0.742 58 N CB -1.019 37.145 38.487 -0.539 0.000 0.906 58 N HN 0.463 nan 8.380 nan 0.000 0.541 59 R N 0.042 120.250 120.500 -0.488 0.000 2.096 59 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 59 R C 0.991 177.182 176.300 -0.183 0.000 1.127 59 R CA 1.352 57.279 56.100 -0.289 0.000 0.968 59 R CB -0.014 30.117 30.300 -0.283 0.000 0.861 59 R HN 0.430 nan 8.270 nan 0.000 0.440 60 E N -0.597 119.517 120.200 -0.142 0.000 2.442 60 E HA 0.037 4.387 4.350 -0.001 0.000 0.195 60 E C 0.964 177.518 176.600 -0.077 0.000 1.030 60 E CA 0.630 56.989 56.400 -0.068 0.000 0.869 60 E CB 0.608 30.313 29.700 0.009 0.000 0.857 60 E HN 0.504 nan 8.360 nan 0.000 0.505 61 G N 2.445 111.162 108.800 -0.138 0.000 2.198 61 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.260 61 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.260 61 G C 0.871 175.683 174.900 -0.147 0.000 1.025 61 G CA 0.990 46.003 45.100 -0.146 0.000 0.769 61 G HN 0.297 nan 8.290 nan 0.000 0.507 62 K N -0.941 119.356 120.400 -0.171 0.000 2.167 62 K HA 0.241 4.560 4.320 -0.001 0.000 0.203 62 K C 1.391 177.763 176.600 -0.380 0.000 1.052 62 K CA 0.495 56.689 56.287 -0.156 0.000 0.956 62 K CB 0.109 32.653 32.500 0.074 0.000 0.735 62 K HN 0.491 nan 8.250 nan 0.000 0.451 63 L N 2.673 123.495 121.223 -0.669 0.000 2.375 63 L HA 0.237 4.576 4.340 -0.001 0.000 0.271 63 L C -2.215 174.426 176.870 -0.381 0.000 1.107 63 L CA -2.533 51.770 54.840 -0.896 0.000 0.806 63 L CB 0.239 41.242 42.059 -1.760 0.000 1.146 63 L HN -0.099 nan 8.230 nan 0.000 0.447 64 P HA 0.084 nan 4.420 nan 0.000 0.267 64 P C -0.284 177.184 177.300 0.279 0.000 1.205 64 P CA -0.041 63.126 63.100 0.112 0.000 0.765 64 P CB 0.662 32.474 31.700 0.186 0.000 0.828 65 G N 2.389 111.274 108.800 0.141 0.000 2.441 65 G HA2 0.745 4.705 3.960 -0.001 0.000 0.334 65 G HA3 0.745 4.705 3.960 -0.001 0.000 0.334 65 G C -0.863 174.071 174.900 0.057 0.000 1.161 65 G CA -0.706 44.470 45.100 0.128 0.000 0.935 65 G HN 0.699 nan 8.290 nan 0.000 0.488 66 K N -1.766 118.646 120.400 0.019 0.000 2.736 66 K HA 0.610 4.930 4.320 -0.001 0.000 0.290 66 K C -0.369 176.210 176.600 -0.035 0.000 1.033 66 K CA -0.221 56.059 56.287 -0.011 0.000 0.852 66 K CB 0.233 32.722 32.500 -0.018 0.000 1.494 66 K HN 0.986 nan 8.250 nan 0.000 0.378 67 S N 0.406 116.085 115.700 -0.034 0.000 2.525 67 S HA 0.420 4.889 4.470 -0.001 0.000 0.285 67 S C 1.273 175.837 174.600 -0.060 0.000 1.283 67 S CA 0.778 58.953 58.200 -0.041 0.000 1.072 67 S CB -0.770 62.411 63.200 -0.031 0.000 0.867 67 S HN 1.920 nan 8.310 nan 0.000 0.492 68 G N 1.513 110.274 108.800 -0.065 0.000 2.153 68 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.252 68 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.252 68 G C 0.211 175.034 174.900 -0.129 0.000 0.994 68 G CA 0.499 45.550 45.100 -0.082 0.000 0.698 68 G HN 1.049 nan 8.290 nan 0.000 0.521 69 R N 0.831 121.244 120.500 -0.146 0.000 2.265 69 R HA 0.566 4.906 4.340 -0.001 0.000 0.319 69 R C -0.199 175.958 176.300 -0.239 0.000 1.006 69 R CA 0.365 56.315 56.100 -0.250 0.000 0.880 69 R CB 0.612 30.744 30.300 -0.279 0.000 1.077 69 R HN 0.208 nan 8.270 nan 0.000 0.454 70 T N 1.626 115.986 114.554 -0.324 0.000 2.887 70 T HA 0.457 4.807 4.350 -0.001 0.000 0.288 70 T C -0.922 173.570 174.700 -0.347 0.000 1.021 70 T CA -0.707 61.261 62.100 -0.220 0.000 1.000 70 T CB 1.100 69.874 68.868 -0.157 0.000 1.034 70 T HN 0.538 nan 8.240 nan 0.000 0.467 71 W N 0.848 122.060 121.300 -0.147 0.000 2.689 71 W HA 0.728 5.388 4.660 -0.001 0.000 0.340 71 W C 0.431 176.850 176.519 -0.167 0.000 1.060 71 W CA -0.961 56.293 57.345 -0.151 0.000 1.218 71 W CB 1.725 31.192 29.460 0.012 0.000 1.410 71 W HN 0.446 nan 8.180 nan 0.000 0.528 72 R N 1.148 121.574 120.500 -0.124 0.000 2.836 72 R HA 0.504 4.844 4.340 -0.001 0.000 0.269 72 R C -0.806 175.259 176.300 -0.392 0.000 1.010 72 R CA -1.165 54.753 56.100 -0.302 0.000 0.930 72 R CB 2.755 32.748 30.300 -0.511 0.000 1.218 72 R HN 0.646 nan 8.270 nan 0.000 0.473 73 E N 0.347 120.459 120.200 -0.148 0.000 2.410 73 E HA 0.850 5.199 4.350 -0.001 0.000 0.269 73 E C -1.593 175.059 176.600 0.087 0.000 0.937 73 E CA -1.283 55.095 56.400 -0.036 0.000 0.793 73 E CB 2.303 31.991 29.700 -0.019 0.000 1.314 73 E HN 0.571 nan 8.360 nan 0.000 0.447 74 A N 1.382 124.256 122.820 0.091 0.000 2.577 74 A HA 0.438 4.758 4.320 -0.001 0.000 0.297 74 A C -1.708 175.897 177.584 0.035 0.000 1.060 74 A CA -0.942 51.086 52.037 -0.014 0.000 0.697 74 A CB 1.366 20.181 19.000 -0.309 0.000 1.281 74 A HN 0.604 nan 8.150 nan 0.000 0.402 75 D N 1.076 121.528 120.400 0.087 0.000 2.399 75 D HA 0.492 5.132 4.640 -0.001 0.000 0.241 75 D C 0.056 176.418 176.300 0.102 0.000 1.133 75 D CA 0.566 54.618 54.000 0.086 0.000 0.890 75 D CB 0.629 41.452 40.800 0.040 0.000 1.201 75 D HN 0.329 nan 8.370 nan 0.000 0.432 76 I N 1.870 122.435 120.570 -0.009 0.000 2.689 76 I HA 0.181 4.351 4.170 -0.001 0.000 0.299 76 I C 0.162 176.189 176.117 -0.148 0.000 1.059 76 I CA -0.629 60.568 61.300 -0.172 0.000 1.055 76 I CB 1.726 39.356 38.000 -0.617 0.000 1.243 76 I HN 0.340 nan 8.210 nan 0.000 0.425 77 N N 2.399 121.012 118.700 -0.145 0.000 2.741 77 N HA -0.284 4.456 4.740 -0.001 0.000 0.250 77 N C -0.701 174.824 175.510 0.026 0.000 1.115 77 N CA 0.836 53.838 53.050 -0.081 0.000 0.724 77 N CB -1.733 36.691 38.487 -0.104 0.000 1.090 77 N HN 0.647 nan 8.380 nan 0.000 0.558 78 Y N 0.381 120.637 120.300 -0.073 0.000 2.387 78 Y HA 0.609 5.158 4.550 -0.001 0.000 0.330 78 Y C 1.703 177.558 175.900 -0.076 0.000 1.133 78 Y CA 0.706 58.772 58.100 -0.056 0.000 1.152 78 Y CB 1.131 39.566 38.460 -0.042 0.000 1.215 78 Y HN 0.153 nan 8.280 nan 0.000 0.466 79 T N -1.138 112.953 114.554 -0.771 0.000 3.358 79 T HA 0.316 4.665 4.350 -0.001 0.000 0.263 79 T C 0.021 174.187 174.700 -0.890 0.000 0.998 79 T CA 0.477 62.219 62.100 -0.597 0.000 1.130 79 T CB -0.431 68.236 68.868 -0.334 0.000 1.165 79 T HN 0.694 nan 8.240 nan 0.000 0.426 80 S N -0.365 114.722 115.700 -1.022 0.000 2.607 80 S HA 0.734 5.203 4.470 -0.001 0.000 0.273 80 S C 0.603 174.932 174.600 -0.451 0.000 1.148 80 S CA 0.049 57.834 58.200 -0.692 0.000 0.833 80 S CB 1.311 64.332 63.200 -0.300 0.000 1.130 80 S HN 1.803 nan 8.310 nan 0.000 0.470 81 G N 1.026 109.775 108.800 -0.085 0.000 2.509 81 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.259 81 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.259 81 G C -0.683 174.354 174.900 0.228 0.000 1.169 81 G CA -0.055 45.047 45.100 0.003 0.000 0.953 81 G HN 1.027 nan 8.290 nan 0.000 0.563 82 F N 3.166 123.279 119.950 0.271 0.000 2.456 82 F HA 0.518 5.044 4.527 -0.001 0.000 0.358 82 F C 1.747 177.697 175.800 0.251 0.000 1.095 82 F CA -0.251 57.881 58.000 0.220 0.000 1.216 82 F CB 0.675 39.753 39.000 0.131 0.000 1.125 82 F HN 0.436 nan 8.300 nan 0.000 0.549 83 R N 2.444 123.166 120.500 0.370 0.000 2.734 83 R HA 0.120 4.460 4.340 -0.001 0.000 0.266 83 R C 0.258 176.647 176.300 0.148 0.000 1.044 83 R CA -0.383 55.790 56.100 0.122 0.000 1.128 83 R CB 0.209 30.502 30.300 -0.011 0.000 1.010 83 R HN 0.668 nan 8.270 nan 0.000 0.461 84 N N -0.853 117.914 118.700 0.113 0.000 2.681 84 N HA 0.059 4.798 4.740 -0.001 0.000 0.311 84 N C -0.015 175.490 175.510 -0.009 0.000 1.303 84 N CA -0.783 52.301 53.050 0.057 0.000 0.926 84 N CB 0.376 38.914 38.487 0.085 0.000 1.136 84 N HN 0.478 nan 8.380 nan 0.000 0.592 85 S N -2.739 112.942 115.700 -0.032 0.000 2.614 85 S HA 0.196 4.665 4.470 -0.001 0.000 0.230 85 S C -0.801 173.792 174.600 -0.011 0.000 0.952 85 S CA -0.605 57.569 58.200 -0.043 0.000 0.949 85 S CB -0.712 62.445 63.200 -0.071 0.000 0.786 85 S HN 0.470 nan 8.310 nan 0.000 0.478 86 D N 2.435 122.851 120.400 0.027 0.000 2.217 86 D HA 0.512 5.151 4.640 -0.001 0.000 0.243 86 D C 0.007 176.343 176.300 0.060 0.000 1.054 86 D CA -0.319 53.738 54.000 0.095 0.000 0.838 86 D CB 1.164 42.032 40.800 0.114 0.000 1.162 86 D HN 0.182 nan 8.370 nan 0.000 0.472 87 R N 1.409 121.983 120.500 0.125 0.000 2.698 87 R HA 0.550 4.890 4.340 -0.001 0.000 0.275 87 R C -0.728 175.748 176.300 0.293 0.000 1.001 87 R CA -0.838 55.331 56.100 0.114 0.000 0.896 87 R CB 2.202 32.477 30.300 -0.042 0.000 1.218 87 R HN 0.452 nan 8.270 nan 0.000 0.462 88 I N 2.325 123.054 120.570 0.264 0.000 2.441 88 I HA 0.370 4.539 4.170 -0.001 0.000 0.295 88 I C -1.064 175.215 176.117 0.270 0.000 0.994 88 I CA -0.952 60.551 61.300 0.339 0.000 1.144 88 I CB 1.037 39.243 38.000 0.344 0.000 1.314 88 I HN 0.250 nan 8.210 nan 0.000 0.445 89 L N 8.613 130.009 121.223 0.289 0.000 2.349 89 L HA 0.440 4.780 4.340 -0.001 0.000 0.278 89 L C -1.071 176.123 176.870 0.539 0.000 0.996 89 L CA -0.676 54.283 54.840 0.198 0.000 0.825 89 L CB 1.004 42.966 42.059 -0.161 0.000 1.243 89 L HN 0.567 nan 8.230 nan 0.000 0.412 90 Y N 0.396 120.938 120.300 0.403 0.000 2.462 90 Y HA 0.749 5.299 4.550 -0.001 0.000 0.346 90 Y C 0.169 176.036 175.900 -0.056 0.000 0.976 90 Y CA -1.359 56.910 58.100 0.282 0.000 1.044 90 Y CB 1.398 39.996 38.460 0.230 0.000 1.230 90 Y HN 0.568 nan 8.280 nan 0.000 0.455 91 S N 0.537 115.939 115.700 -0.498 0.000 2.687 91 S HA 0.289 4.759 4.470 -0.001 0.000 0.283 91 S C 0.974 174.984 174.600 -0.984 0.000 1.170 91 S CA -0.140 57.422 58.200 -1.064 0.000 1.008 91 S CB 1.278 63.460 63.200 -1.697 0.000 1.026 91 S HN 1.080 nan 8.310 nan 0.000 0.541 92 S N 0.280 115.438 115.700 -0.904 0.000 2.420 92 S HA -0.181 4.289 4.470 -0.001 0.000 0.237 92 S C 0.677 174.581 174.600 -1.160 0.000 1.023 92 S CA 1.283 58.951 58.200 -0.886 0.000 0.991 92 S CB -0.897 62.001 63.200 -0.503 0.000 0.792 92 S HN 0.907 nan 8.310 nan 0.000 0.488 93 D N -0.752 119.085 120.400 -0.938 0.000 2.525 93 D HA 0.132 4.771 4.640 -0.001 0.000 0.229 93 D C -0.600 175.437 176.300 -0.438 0.000 1.202 93 D CA -0.945 52.683 54.000 -0.620 0.000 0.828 93 D CB -1.675 38.948 40.800 -0.296 0.000 1.008 93 D HN 0.617 nan 8.370 nan 0.000 0.493 94 W N 0.614 121.826 121.300 -0.147 0.000 6.544 94 W HA -0.220 4.440 4.660 -0.000 0.000 0.423 94 W C -0.682 175.842 176.519 0.008 0.000 1.688 94 W CA -0.332 56.984 57.345 -0.048 0.000 1.082 94 W CB -2.054 27.371 29.460 -0.058 0.000 2.917 94 W HN 0.105 nan 8.180 nan 0.000 1.481 95 L N 2.194 123.461 121.223 0.072 0.000 2.307 95 L HA 0.701 5.040 4.340 -0.001 0.000 0.284 95 L C 0.506 177.606 176.870 0.383 0.000 1.023 95 L CA -1.111 53.843 54.840 0.190 0.000 0.810 95 L CB 1.011 43.188 42.059 0.197 0.000 1.231 95 L HN 0.036 nan 8.230 nan 0.000 0.423 96 I N 2.860 123.660 120.570 0.384 0.000 2.499 96 I HA 0.418 4.587 4.170 -0.001 0.000 0.288 96 I C -1.156 175.124 176.117 0.272 0.000 1.048 96 I CA -0.528 61.030 61.300 0.430 0.000 1.062 96 I CB 1.884 40.073 38.000 0.314 0.000 1.238 96 I HN 0.345 nan 8.210 nan 0.000 0.426 97 Y N 4.197 124.654 120.300 0.261 0.000 2.602 97 Y HA 0.670 5.220 4.550 -0.001 0.000 0.342 97 Y C -0.338 175.643 175.900 0.134 0.000 1.029 97 Y CA -1.093 57.097 58.100 0.150 0.000 1.080 97 Y CB 2.088 40.589 38.460 0.069 0.000 1.284 97 Y HN 0.474 nan 8.280 nan 0.000 0.485 98 K N -1.053 119.475 120.400 0.213 0.000 2.480 98 K HA 0.854 5.173 4.320 -0.001 0.000 0.258 98 K C -1.363 175.257 176.600 0.034 0.000 0.990 98 K CA -0.911 55.407 56.287 0.051 0.000 0.857 98 K CB 2.363 34.584 32.500 -0.466 0.000 1.384 98 K HN 0.509 nan 8.250 nan 0.000 0.446 99 T N -0.155 114.381 114.554 -0.031 0.000 2.993 99 T HA 0.392 4.741 4.350 -0.001 0.000 0.312 99 T C -0.545 174.103 174.700 -0.086 0.000 1.115 99 T CA -0.308 61.679 62.100 -0.188 0.000 1.027 99 T CB 1.394 69.981 68.868 -0.469 0.000 1.116 99 T HN 0.818 nan 8.240 nan 0.000 0.464 100 T N -0.204 114.289 114.554 -0.102 0.000 3.111 100 T HA 0.249 4.598 4.350 -0.001 0.000 0.284 100 T C 0.201 174.880 174.700 -0.035 0.000 0.983 100 T CA -0.053 62.053 62.100 0.011 0.000 0.900 100 T CB -0.044 68.861 68.868 0.061 0.000 1.132 100 T HN 0.610 nan 8.240 nan 0.000 0.531 101 D N 0.277 120.614 120.400 -0.105 0.000 2.696 101 D HA 0.091 4.731 4.640 -0.001 0.000 0.269 101 D C 0.245 176.529 176.300 -0.027 0.000 1.319 101 D CA -0.684 53.276 54.000 -0.067 0.000 0.826 101 D CB -1.272 39.482 40.800 -0.077 0.000 1.086 101 D HN 0.563 nan 8.370 nan 0.000 0.481 102 H N 0.803 119.725 119.070 -0.247 0.000 2.750 102 H HA -0.291 4.265 4.556 -0.001 0.000 0.327 102 H C -0.486 174.750 175.328 -0.153 0.000 1.199 102 H CA 0.765 56.637 56.048 -0.294 0.000 1.149 102 H CB -1.341 28.396 29.762 -0.043 0.000 1.543 102 H HN 0.395 nan 8.280 nan 0.000 0.427 103 Y N -2.937 117.223 120.300 -0.233 0.000 4.881 103 Y HA -0.418 4.131 4.550 -0.001 0.000 0.241 103 Y C 1.772 177.403 175.900 -0.448 0.000 0.985 103 Y CA 1.354 59.200 58.100 -0.424 0.000 1.976 103 Y CB -2.046 36.419 38.460 0.007 0.000 1.528 103 Y HN 0.497 nan 8.280 nan 0.000 0.581 104 Q N -0.150 119.526 119.800 -0.207 0.000 2.079 104 Q HA -0.032 4.308 4.340 -0.001 0.000 0.200 104 Q C 0.893 176.763 176.000 -0.217 0.000 0.974 104 Q CA 1.755 57.486 55.803 -0.121 0.000 0.840 104 Q CB 0.230 28.928 28.738 -0.067 0.000 0.898 104 Q HN 0.394 nan 8.270 nan 0.000 0.430 105 T N -0.602 113.702 114.554 -0.415 0.000 2.893 105 T HA 0.562 4.911 4.350 -0.001 0.000 0.293 105 T C -1.718 172.626 174.700 -0.593 0.000 1.027 105 T CA -0.622 61.263 62.100 -0.359 0.000 0.988 105 T CB 0.595 69.369 68.868 -0.156 0.000 1.043 105 T HN -0.032 nan 8.240 nan 0.000 0.461 106 F N 1.672 121.633 119.950 0.018 0.000 2.540 106 F HA 0.596 5.122 4.527 -0.001 0.000 0.317 106 F C 0.475 176.359 175.800 0.139 0.000 1.104 106 F CA -0.783 57.255 58.000 0.063 0.000 0.913 106 F CB 2.544 41.563 39.000 0.031 0.000 1.170 106 F HN 0.322 nan 8.300 nan 0.000 0.450 107 T N 1.545 116.272 114.554 0.288 0.000 2.841 107 T HA 0.286 4.635 4.350 -0.001 0.000 0.285 107 T C -0.671 173.960 174.700 -0.115 0.000 0.991 107 T CA -1.014 61.141 62.100 0.092 0.000 0.966 107 T CB 1.584 70.428 68.868 -0.040 0.000 0.962 107 T HN 0.480 nan 8.240 nan 0.000 0.438 108 K N 3.377 123.533 120.400 -0.407 0.000 2.383 108 K HA 0.273 4.593 4.320 -0.001 0.000 0.286 108 K C 1.029 177.425 176.600 -0.341 0.000 1.051 108 K CA -0.250 55.543 56.287 -0.823 0.000 0.974 108 K CB 0.078 32.157 32.500 -0.702 0.000 0.968 108 K HN 0.743 nan 8.250 nan 0.000 0.475 109 I N 0.819 121.241 120.570 -0.246 0.000 4.082 109 I HA 0.296 4.465 4.170 -0.001 0.000 0.337 109 I C -0.230 175.867 176.117 -0.034 0.000 1.352 109 I CA -0.584 60.656 61.300 -0.099 0.000 1.097 109 I CB 0.247 38.214 38.000 -0.056 0.000 1.048 109 I HN 0.347 nan 8.210 nan 0.000 0.393 110 R N 0.000 120.481 120.500 -0.032 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.120 56.100 0.034 0.000 0.921 110 R CB 0.000 30.357 30.300 0.095 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535