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 2qqc_1_H DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMQYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.163 176.117 0.076 0.000 1.063 54 I CA 0.000 61.346 61.300 0.077 0.000 1.566 54 I CB 0.000 38.044 38.000 0.074 0.000 1.214 55 M N 7.810 127.467 119.600 0.096 0.000 2.105 55 M HA 0.447 4.928 4.480 0.001 0.000 0.350 55 M C -2.337 174.008 176.300 0.074 0.000 1.308 55 M CA -1.031 54.314 55.300 0.075 0.000 1.108 55 M CB 1.105 33.754 32.600 0.082 0.000 1.622 55 M HN 0.160 nan 8.290 nan 0.000 0.468 56 P HA 0.090 nan 4.420 nan 0.000 0.266 56 P C -2.598 174.723 177.300 0.034 0.000 1.193 56 P CA -0.455 62.667 63.100 0.036 0.000 0.770 56 P CB -0.327 31.380 31.700 0.011 0.000 0.836 57 P HA -0.030 nan 4.420 nan 0.000 0.265 57 P C 0.182 177.485 177.300 0.005 0.000 1.193 57 P CA 0.759 63.864 63.100 0.008 0.000 0.765 57 P CB 0.080 31.771 31.700 -0.015 0.000 0.823 58 E N -0.602 119.602 120.200 0.005 0.000 4.129 58 E HA -0.261 4.089 4.350 0.001 0.000 0.360 58 E C 0.441 177.046 176.600 0.009 0.000 0.598 58 E CA 0.809 57.212 56.400 0.005 0.000 1.308 58 E CB -1.750 27.950 29.700 -0.000 0.000 1.777 58 E HN 0.632 nan 8.360 nan 0.000 0.397 59 A N 1.501 124.327 122.820 0.010 0.000 2.547 59 A HA 0.164 4.485 4.320 0.001 0.000 0.233 59 A C 0.289 177.881 177.584 0.013 0.000 1.067 59 A CA 0.787 52.827 52.037 0.005 0.000 0.763 59 A CB 0.349 19.349 19.000 0.001 0.000 1.007 59 A HN 0.265 nan 8.150 nan 0.000 0.506 60 E N 0.783 120.991 120.200 0.013 0.000 2.212 60 E HA 0.525 4.875 4.350 0.001 0.000 0.268 60 E C -1.144 175.470 176.600 0.024 0.000 0.902 60 E CA -0.630 55.782 56.400 0.019 0.000 0.779 60 E CB 1.042 30.755 29.700 0.020 0.000 1.172 60 E HN 0.580 nan 8.360 nan 0.000 0.409 61 I N 4.672 125.256 120.570 0.023 0.000 2.352 61 I HA 0.175 4.345 4.170 0.001 0.000 0.290 61 I C -0.050 176.083 176.117 0.027 0.000 1.036 61 I CA -0.390 60.925 61.300 0.025 0.000 1.336 61 I CB 0.763 38.774 38.000 0.018 0.000 1.407 61 I HN 0.272 nan 8.210 nan 0.000 0.497 62 V N 4.472 124.407 119.914 0.035 0.000 3.078 62 V HA 0.675 4.795 4.120 0.001 0.000 0.311 62 V C -2.633 173.484 176.094 0.038 0.000 1.138 62 V CA -2.089 60.234 62.300 0.038 0.000 1.007 62 V CB 1.233 33.085 31.823 0.049 0.000 1.045 62 V HN 0.502 nan 8.190 nan 0.000 0.432 63 P HA 0.296 nan 4.420 nan 0.000 0.267 63 P C -0.437 176.883 177.300 0.033 0.000 1.200 63 P CA -0.300 62.818 63.100 0.029 0.000 0.772 63 P CB 0.225 31.940 31.700 0.025 0.000 0.855 64 L N 5.087 126.324 121.223 0.023 0.000 2.667 64 L HA 0.059 4.399 4.340 0.001 0.000 0.278 64 L C -1.925 174.952 176.870 0.012 0.000 1.217 64 L CA -0.499 54.348 54.840 0.012 0.000 0.935 64 L CB -0.926 41.130 42.059 -0.005 0.000 1.193 64 L HN 0.376 nan 8.230 nan 0.000 0.493 65 P HA 0.150 nan 4.420 nan 0.000 0.275 65 P C -1.401 175.893 177.300 -0.011 0.000 1.266 65 P CA -0.628 62.498 63.100 0.044 0.000 0.793 65 P CB 0.364 32.147 31.700 0.137 0.000 1.074 66 K N 1.194 121.602 120.400 0.014 0.000 2.273 66 K HA 0.266 4.587 4.320 0.001 0.000 0.287 66 K C -0.718 175.862 176.600 -0.034 0.000 1.089 66 K CA -0.206 56.074 56.287 -0.012 0.000 0.909 66 K CB -0.554 31.955 32.500 0.014 0.000 1.123 66 K HN 0.343 nan 8.250 nan 0.000 0.473 67 L N 6.564 127.711 121.223 -0.127 0.000 2.312 67 L HA 0.403 4.744 4.340 0.001 0.000 0.281 67 L C -1.568 175.233 176.870 -0.116 0.000 1.070 67 L CA -2.105 52.602 54.840 -0.222 0.000 0.805 67 L CB 0.844 42.642 42.059 -0.434 0.000 1.174 67 L HN 0.614 nan 8.230 nan 0.000 0.434 68 P HA 0.154 nan 4.420 nan 0.000 0.276 68 P C -0.581 176.695 177.300 -0.040 0.000 1.230 68 P CA -0.389 62.709 63.100 -0.003 0.000 0.776 68 P CB 0.802 32.545 31.700 0.072 0.000 0.888 69 M N 1.561 121.142 119.600 -0.032 0.000 2.251 69 M HA 0.142 4.623 4.480 0.001 0.000 0.343 69 M C 1.490 177.775 176.300 -0.026 0.000 1.245 69 M CA 1.466 56.741 55.300 -0.041 0.000 1.061 69 M CB -0.295 32.285 32.600 -0.032 0.000 1.723 69 M HN 0.849 nan 8.290 nan 0.000 0.449 70 G N 1.550 110.327 108.800 -0.037 0.000 2.176 70 G HA2 -0.212 3.748 3.960 0.001 0.000 0.253 70 G HA3 -0.212 3.748 3.960 0.001 0.000 0.253 70 G C 0.259 175.160 174.900 0.002 0.000 0.979 70 G CA 0.030 45.120 45.100 -0.017 0.000 0.641 70 G HN 1.102 nan 8.290 nan 0.000 0.530 71 A N 0.255 123.067 122.820 -0.014 0.000 2.531 71 A HA 0.540 4.860 4.320 0.001 0.000 0.236 71 A C 0.756 178.365 177.584 0.042 0.000 1.062 71 A CA 0.366 52.422 52.037 0.031 0.000 0.760 71 A CB 0.162 19.099 19.000 -0.105 0.000 0.995 71 A HN 0.962 nan 8.150 nan 0.000 0.501 72 L N 3.534 124.854 121.223 0.161 0.000 2.312 72 L HA 0.264 4.604 4.340 0.001 0.000 0.287 72 L C -0.689 176.344 176.870 0.272 0.000 1.091 72 L CA -0.423 54.516 54.840 0.166 0.000 0.846 72 L CB 0.481 42.639 42.059 0.166 0.000 1.219 72 L HN 0.416 nan 8.230 nan 0.000 0.439 73 V N 4.726 124.735 119.914 0.157 0.000 2.347 73 V HA 0.290 4.410 4.120 0.001 0.000 0.280 73 V C -2.006 174.208 176.094 0.200 0.000 1.021 73 V CA -1.822 60.594 62.300 0.194 0.000 0.847 73 V CB 1.218 33.011 31.823 -0.050 0.000 0.990 73 V HN 0.560 nan 8.190 nan 0.000 0.444 74 P HA 0.268 nan 4.420 nan 0.000 0.266 74 P C -0.390 177.009 177.300 0.165 0.000 1.215 74 P CA 0.384 63.592 63.100 0.179 0.000 0.763 74 P CB 0.289 32.085 31.700 0.160 0.000 0.806 75 T N 2.087 116.748 114.554 0.178 0.000 2.921 75 T HA 0.632 4.983 4.350 0.001 0.000 0.297 75 T C -0.634 174.190 174.700 0.206 0.000 1.013 75 T CA -0.525 61.705 62.100 0.216 0.000 0.990 75 T CB 1.742 70.794 68.868 0.306 0.000 1.023 75 T HN 0.263 nan 8.240 nan 0.000 0.447 76 A N 3.323 126.225 122.820 0.138 0.000 2.274 76 A HA 0.836 5.157 4.320 0.001 0.000 0.309 76 A C -0.948 176.697 177.584 0.101 0.000 1.226 76 A CA -0.568 51.493 52.037 0.040 0.000 0.853 76 A CB 0.027 19.040 19.000 0.022 0.000 1.146 76 A HN 0.901 nan 8.150 nan 0.000 0.518 77 Y N -0.338 119.968 120.300 0.010 0.000 2.638 77 Y HA 0.793 5.343 4.550 0.001 0.000 0.335 77 Y C -0.149 175.739 175.900 -0.019 0.000 1.155 77 Y CA -1.057 56.992 58.100 -0.086 0.000 1.046 77 Y CB 0.845 39.258 38.460 -0.079 0.000 1.303 77 Y HN 0.887 nan 8.280 nan 0.000 0.460 78 G N 0.864 109.753 108.800 0.148 0.000 2.591 78 G HA2 0.600 4.561 3.960 0.001 0.000 0.306 78 G HA3 0.600 4.561 3.960 0.001 0.000 0.306 78 G C -2.238 172.807 174.900 0.242 0.000 1.334 78 G CA -0.941 44.241 45.100 0.137 0.000 0.981 78 G HN 1.168 nan 8.290 nan 0.000 0.491 79 Y N 0.165 120.553 120.300 0.147 0.000 2.625 79 Y HA 0.832 5.382 4.550 0.001 0.000 0.338 79 Y C -1.476 174.470 175.900 0.076 0.000 1.123 79 Y CA -1.720 56.479 58.100 0.165 0.000 1.046 79 Y CB 1.997 40.658 38.460 0.335 0.000 1.299 79 Y HN 0.688 nan 8.280 nan 0.000 0.464 80 I N 2.975 123.560 120.570 0.026 0.000 2.722 80 I HA 0.600 4.771 4.170 0.001 0.000 0.292 80 I C -2.046 174.119 176.117 0.081 0.000 1.267 80 I CA -0.944 60.298 61.300 -0.097 0.000 1.036 80 I CB 1.792 39.728 38.000 -0.107 0.000 1.281 80 I HN 0.760 nan 8.210 nan 0.000 0.423 81 I N 5.941 126.553 120.570 0.070 0.000 2.509 81 I HA 0.484 4.655 4.170 0.001 0.000 0.293 81 I C -0.487 175.660 176.117 0.050 0.000 1.020 81 I CA -0.516 60.840 61.300 0.093 0.000 1.088 81 I CB 2.067 40.149 38.000 0.137 0.000 1.267 81 I HN 0.521 nan 8.210 nan 0.000 0.430 82 S N 2.780 118.512 115.700 0.054 0.000 2.541 82 S HA 0.390 4.860 4.470 0.001 0.000 0.280 82 S C -0.622 174.008 174.600 0.050 0.000 1.112 82 S CA -0.675 57.552 58.200 0.046 0.000 0.925 82 S CB 1.425 64.655 63.200 0.050 0.000 1.067 82 S HN 0.744 nan 8.310 nan 0.000 0.479 83 D N 2.142 122.564 120.400 0.037 0.000 2.462 83 D HA 0.186 4.826 4.640 0.001 0.000 0.221 83 D C -0.234 176.084 176.300 0.029 0.000 1.173 83 D CA -0.146 53.874 54.000 0.034 0.000 0.831 83 D CB 0.264 41.079 40.800 0.025 0.000 1.001 83 D HN 0.244 nan 8.370 nan 0.000 0.499 84 V N 1.826 121.758 119.914 0.030 0.000 2.353 84 V HA 0.313 4.433 4.120 0.001 0.000 0.264 84 V C -2.077 174.031 176.094 0.023 0.000 1.049 84 V CA -1.624 60.689 62.300 0.022 0.000 0.896 84 V CB 0.848 32.682 31.823 0.018 0.000 1.025 84 V HN 0.017 nan 8.190 nan 0.000 0.475 85 P HA 0.142 nan 4.420 nan 0.000 0.265 85 P C 1.141 178.444 177.300 0.005 0.000 1.187 85 P CA 1.341 64.448 63.100 0.012 0.000 0.766 85 P CB 0.611 32.316 31.700 0.009 0.000 0.820 86 G N 1.167 109.965 108.800 -0.005 0.000 2.220 86 G HA2 -0.327 3.634 3.960 0.001 0.000 0.269 86 G HA3 -0.327 3.634 3.960 0.001 0.000 0.269 86 G C 0.295 175.190 174.900 -0.010 0.000 0.977 86 G CA 0.299 45.391 45.100 -0.013 0.000 0.634 86 G HN 0.645 nan 8.290 nan 0.000 0.539 87 E N 0.864 121.066 120.200 0.002 0.000 2.354 87 E HA 0.476 4.826 4.350 0.001 0.000 0.269 87 E C -0.212 176.395 176.600 0.011 0.000 1.036 87 E CA 0.029 56.435 56.400 0.010 0.000 0.876 87 E CB 0.409 30.120 29.700 0.019 0.000 1.009 87 E HN 0.128 nan 8.360 nan 0.000 0.416 88 T N 5.397 119.959 114.554 0.013 0.000 2.767 88 T HA 0.417 4.767 4.350 0.001 0.000 0.284 88 T C -0.075 174.649 174.700 0.039 0.000 0.973 88 T CA -0.543 61.569 62.100 0.020 0.000 0.996 88 T CB 0.124 68.999 68.868 0.012 0.000 0.927 88 T HN 0.423 nan 8.240 nan 0.000 0.456 89 I N -0.284 120.326 120.570 0.067 0.000 2.646 89 I HA 0.887 5.058 4.170 0.001 0.000 0.299 89 I C -0.486 175.676 176.117 0.076 0.000 1.036 89 I CA -0.755 60.582 61.300 0.062 0.000 1.074 89 I CB 2.353 40.396 38.000 0.071 0.000 1.258 89 I HN 0.387 nan 8.210 nan 0.000 0.430 90 S N 2.623 118.352 115.700 0.048 0.000 2.595 90 S HA 0.934 5.404 4.470 0.001 0.000 0.281 90 S C -0.845 173.774 174.600 0.031 0.000 1.117 90 S CA -0.680 57.558 58.200 0.062 0.000 0.873 90 S CB 2.042 65.293 63.200 0.084 0.000 1.108 90 S HN 1.017 nan 8.310 nan 0.000 0.477 91 A N 0.795 123.646 122.820 0.051 0.000 2.486 91 A HA 0.962 5.282 4.320 0.001 0.000 0.300 91 A C -0.979 176.632 177.584 0.045 0.000 1.048 91 A CA -0.562 51.490 52.037 0.026 0.000 0.696 91 A CB 1.471 20.482 19.000 0.019 0.000 1.278 91 A HN 1.297 nan 8.150 nan 0.000 0.405 92 A N 0.817 123.674 122.820 0.062 0.000 2.587 92 A HA 0.866 5.186 4.320 0.001 0.000 0.293 92 A C -1.479 176.124 177.584 0.031 0.000 1.087 92 A CA -0.343 51.726 52.037 0.054 0.000 0.692 92 A CB 1.194 20.250 19.000 0.093 0.000 1.291 92 A HN 1.922 nan 8.150 nan 0.000 0.407 93 I N 0.572 121.144 120.570 0.004 0.000 2.769 93 I HA 0.744 4.915 4.170 0.001 0.000 0.298 93 I C -0.250 175.865 176.117 -0.003 0.000 1.128 93 I CA 0.247 61.544 61.300 -0.005 0.000 1.031 93 I CB 2.424 40.405 38.000 -0.032 0.000 1.235 93 I HN 1.043 nan 8.210 nan 0.000 0.423 94 S N 5.482 121.180 115.700 -0.003 0.000 2.588 94 S HA 0.846 5.316 4.470 0.001 0.000 0.275 94 S C -1.516 173.079 174.600 -0.010 0.000 1.130 94 S CA -0.736 57.456 58.200 -0.014 0.000 0.855 94 S CB 1.789 64.973 63.200 -0.026 0.000 1.116 94 S HN 0.988 nan 8.310 nan 0.000 0.472 95 V N 1.046 120.947 119.914 -0.021 0.000 2.524 95 V HA 0.792 4.912 4.120 0.001 0.000 0.297 95 V C -0.321 175.738 176.094 -0.058 0.000 1.035 95 V CA -0.291 62.003 62.300 -0.011 0.000 0.867 95 V CB 0.966 32.794 31.823 0.009 0.000 1.004 95 V HN 1.524 nan 8.190 nan 0.000 0.426 96 A N 7.978 130.742 122.820 -0.095 0.000 2.289 96 A HA 0.807 5.127 4.320 0.001 0.000 0.298 96 A C -0.359 177.090 177.584 -0.225 0.000 1.208 96 A CA -0.434 51.412 52.037 -0.318 0.000 0.845 96 A CB 0.287 18.892 19.000 -0.658 0.000 1.125 96 A HN 0.870 nan 8.150 nan 0.000 0.517 97 I N 5.031 125.482 120.570 -0.199 0.000 2.359 97 I HA 0.342 4.512 4.170 0.001 0.000 0.294 97 I C -2.039 174.120 176.117 0.071 0.000 0.987 97 I CA -2.214 59.090 61.300 0.006 0.000 1.225 97 I CB 2.275 40.276 38.000 0.002 0.000 1.366 97 I HN 0.498 nan 8.210 nan 0.000 0.466 98 P HA 0.146 nan 4.420 nan 0.000 0.281 98 P C -0.177 177.219 177.300 0.159 0.000 1.249 98 P CA -0.571 62.789 63.100 0.433 0.000 0.810 98 P CB 1.819 33.725 31.700 0.344 0.000 1.008 99 K N 0.847 121.324 120.400 0.128 0.000 2.103 99 K HA -0.082 4.239 4.320 0.001 0.000 0.204 99 K C 0.577 177.178 176.600 0.002 0.000 1.052 99 K CA 0.774 57.092 56.287 0.050 0.000 0.945 99 K CB -0.120 32.408 32.500 0.047 0.000 0.722 99 K HN 0.445 nan 8.250 nan 0.000 0.443 100 D N 1.445 121.821 120.400 -0.040 0.000 2.344 100 D HA -0.010 4.630 4.640 0.001 0.000 0.253 100 D C 0.369 176.604 176.300 -0.109 0.000 1.255 100 D CA 0.111 54.049 54.000 -0.104 0.000 0.894 100 D CB 0.993 41.672 40.800 -0.201 0.000 1.067 100 D HN -0.066 nan 8.370 nan 0.000 0.492 101 K N 1.662 122.020 120.400 -0.069 0.000 2.442 101 K HA -0.071 4.249 4.320 0.001 0.000 0.198 101 K C 1.671 178.225 176.600 -0.076 0.000 1.042 101 K CA 0.366 56.621 56.287 -0.053 0.000 0.958 101 K CB -0.249 32.233 32.500 -0.030 0.000 0.766 101 K HN 0.446 nan 8.250 nan 0.000 0.474 102 S N -0.230 115.402 115.700 -0.113 0.000 2.522 102 S HA 0.055 4.526 4.470 0.001 0.000 0.227 102 S C 1.098 175.595 174.600 -0.173 0.000 0.986 102 S CA -0.088 58.041 58.200 -0.118 0.000 0.929 102 S CB -0.208 62.921 63.200 -0.118 0.000 0.769 102 S HN 0.075 nan 8.310 nan 0.000 0.529 103 L N 1.436 122.500 121.223 -0.266 0.000 2.431 103 L HA 0.486 4.826 4.340 0.001 0.000 0.260 103 L C 0.787 177.551 176.870 -0.178 0.000 1.098 103 L CA -1.288 53.293 54.840 -0.431 0.000 0.800 103 L CB 0.850 42.335 42.059 -0.957 0.000 1.210 103 L HN 0.414 nan 8.230 nan 0.000 0.465 104 C N -1.102 118.166 119.300 -0.055 0.000 2.335 104 C HA 0.849 5.309 4.460 0.001 0.000 0.363 104 C C 0.584 175.776 174.990 0.336 0.000 1.198 104 C CA -0.725 58.390 59.018 0.161 0.000 2.279 104 C CB 0.447 28.312 27.740 0.207 0.000 2.334 104 C HN 0.813 nan 8.230 nan 0.000 0.559 105 G N 0.190 109.160 108.800 0.284 0.000 2.437 105 G HA2 0.566 4.526 3.960 0.001 0.000 0.319 105 G HA3 0.566 4.526 3.960 0.001 0.000 0.319 105 G C -1.341 173.759 174.900 0.334 0.000 1.158 105 G CA -0.515 44.799 45.100 0.357 0.000 0.899 105 G HN 0.981 nan 8.290 nan 0.000 0.502 106 L N 1.009 122.463 121.223 0.384 0.000 2.322 106 L HA 0.660 5.000 4.340 0.001 0.000 0.281 106 L C -0.508 176.440 176.870 0.130 0.000 1.014 106 L CA -0.760 54.234 54.840 0.255 0.000 0.815 106 L CB 1.406 43.670 42.059 0.340 0.000 1.247 106 L HN 0.402 nan 8.230 nan 0.000 0.421 107 I N 5.755 126.376 120.570 0.085 0.000 2.377 107 I HA 0.449 4.620 4.170 0.001 0.000 0.293 107 I C -0.373 175.764 176.117 0.032 0.000 0.987 107 I CA -0.432 60.897 61.300 0.048 0.000 1.185 107 I CB 1.569 39.593 38.000 0.041 0.000 1.341 107 I HN 0.483 nan 8.210 nan 0.000 0.455 108 M N 6.002 125.615 119.600 0.022 0.000 2.530 108 M HA 0.435 4.916 4.480 0.001 0.000 0.307 108 M C -0.797 175.516 176.300 0.023 0.000 1.161 108 M CA -0.682 54.630 55.300 0.020 0.000 0.903 108 M CB 2.332 34.943 32.600 0.017 0.000 1.711 108 M HN 0.525 nan 8.290 nan 0.000 0.451 109 Q N 1.971 121.791 119.800 0.034 0.000 2.451 109 Q HA 0.684 5.025 4.340 0.001 0.000 0.281 109 Q C -2.134 173.938 176.000 0.121 0.000 1.099 109 Q CA -0.732 55.098 55.803 0.045 0.000 0.806 109 Q CB 3.324 32.062 28.738 0.000 0.000 1.419 109 Q HN 0.731 nan 8.270 nan 0.000 0.427 110 Y N 0.064 120.341 120.300 -0.038 0.000 2.581 110 Y HA 0.486 5.037 4.550 0.000 0.000 0.337 110 Y C -1.877 174.003 175.900 -0.034 0.000 1.108 110 Y CA -0.475 57.603 58.100 -0.036 0.000 1.033 110 Y CB 1.804 40.247 38.460 -0.029 0.000 1.318 110 Y HN 0.888 nan 8.280 nan 0.000 0.459 111 E N 3.024 122.701 120.200 -0.872 0.000 2.390 111 E HA 0.716 5.066 4.350 0.001 0.000 0.280 111 E C -1.373 174.759 176.600 -0.781 0.000 0.992 111 E CA -0.475 55.571 56.400 -0.590 0.000 0.790 111 E CB 1.743 31.261 29.700 -0.303 0.000 1.248 111 E HN 1.208 nan 8.360 nan 0.000 0.447 112 G N 0.869 109.435 108.800 -0.391 0.000 2.315 112 G HA2 0.256 4.216 3.960 0.001 0.000 0.294 112 G HA3 0.256 4.216 3.960 0.001 0.000 0.294 112 G C -1.481 173.373 174.900 -0.078 0.000 1.300 112 G CA -0.952 44.001 45.100 -0.246 0.000 0.843 112 G HN 0.312 nan 8.290 nan 0.000 0.527 113 K N 0.658 121.039 120.400 -0.031 0.000 2.333 113 K HA 0.457 4.778 4.320 0.001 0.000 0.241 113 K C 0.054 176.674 176.600 0.033 0.000 1.193 113 K CA -0.154 56.136 56.287 0.005 0.000 1.142 113 K CB -0.330 32.172 32.500 0.003 0.000 1.731 113 K HN 0.736 nan 8.250 nan 0.000 0.344 114 C N -2.166 117.166 119.300 0.053 0.000 3.321 114 C HA 0.642 5.102 4.460 0.001 0.000 0.363 114 C C 0.436 175.465 174.990 0.065 0.000 1.705 114 C CA -1.148 57.912 59.018 0.070 0.000 1.298 114 C CB 1.026 28.835 27.740 0.115 0.000 2.086 114 C HN 0.530 nan 8.230 nan 0.000 0.438 115 S N 0.270 116.005 115.700 0.058 0.000 2.645 115 S HA 0.293 4.763 4.470 0.001 0.000 0.266 115 S C 0.797 175.432 174.600 0.058 0.000 1.258 115 S CA -0.055 58.173 58.200 0.047 0.000 0.990 115 S CB 0.902 64.120 63.200 0.030 0.000 0.967 115 S HN 1.073 nan 8.310 nan 0.000 0.556 116 K N 0.891 121.320 120.400 0.048 0.000 2.057 116 K HA -0.148 4.172 4.320 0.001 0.000 0.207 116 K C 2.121 178.743 176.600 0.036 0.000 1.049 116 K CA 1.488 57.804 56.287 0.049 0.000 0.931 116 K CB -0.291 32.233 32.500 0.039 0.000 0.714 116 K HN 0.721 nan 8.250 nan 0.000 0.440 117 K N 0.384 120.798 120.400 0.023 0.000 2.057 117 K HA -0.146 4.175 4.320 0.001 0.000 0.207 117 K C 1.840 178.440 176.600 0.001 0.000 1.049 117 K CA 1.491 57.783 56.287 0.009 0.000 0.931 117 K CB 0.108 32.611 32.500 0.005 0.000 0.714 117 K HN 0.117 nan 8.250 nan 0.000 0.440 118 E N 0.374 120.580 120.200 0.010 0.000 2.072 118 E HA -0.140 4.211 4.350 0.001 0.000 0.191 118 E C 1.975 178.561 176.600 -0.024 0.000 0.985 118 E CA 1.089 57.485 56.400 -0.006 0.000 0.801 118 E CB -0.258 29.453 29.700 0.018 0.000 0.750 118 E HN 0.423 nan 8.360 nan 0.000 0.452 119 A N 1.473 124.326 122.820 0.056 0.000 1.865 119 A HA -0.253 4.067 4.320 0.001 0.000 0.217 119 A C 2.171 179.760 177.584 0.008 0.000 1.191 119 A CA 1.934 54.048 52.037 0.128 0.000 0.623 119 A CB -0.594 18.534 19.000 0.213 0.000 0.826 119 A HN 0.299 nan 8.150 nan 0.000 0.444 120 E N -0.325 119.881 120.200 0.009 0.000 2.077 120 E HA -0.236 4.114 4.350 0.001 0.000 0.193 120 E C 2.088 178.652 176.600 -0.060 0.000 0.989 120 E CA 1.483 57.873 56.400 -0.016 0.000 0.800 120 E CB -0.126 29.571 29.700 -0.005 0.000 0.746 120 E HN 0.628 nan 8.360 nan 0.000 0.452 121 K N -0.282 120.075 120.400 -0.071 0.000 2.063 121 K HA -0.143 4.177 4.320 0.001 0.000 0.208 121 K C 2.006 178.523 176.600 -0.139 0.000 1.048 121 K CA 1.883 58.118 56.287 -0.087 0.000 0.928 121 K CB -0.108 32.348 32.500 -0.073 0.000 0.713 121 K HN 0.068 nan 8.250 nan 0.000 0.442 122 T N 0.532 114.947 114.554 -0.232 0.000 2.737 122 T HA -0.122 4.228 4.350 0.001 0.000 0.265 122 T C 1.727 176.249 174.700 -0.297 0.000 1.038 122 T CA 1.297 63.179 62.100 -0.364 0.000 1.144 122 T CB -0.176 68.211 68.868 -0.801 0.000 0.866 122 T HN 0.110 nan 8.240 nan 0.000 0.434 123 V N 1.410 121.182 119.914 -0.237 0.000 2.626 123 V HA -0.114 4.006 4.120 0.001 0.000 0.252 123 V C 2.419 178.469 176.094 -0.074 0.000 1.067 123 V CA 1.591 63.831 62.300 -0.101 0.000 1.081 123 V CB -0.431 31.389 31.823 -0.006 0.000 0.686 123 V HN 0.379 nan 8.190 nan 0.000 0.468 124 R N -0.220 120.231 120.500 -0.081 0.000 2.090 124 R HA -0.129 4.211 4.340 0.001 0.000 0.228 124 R C 2.231 178.488 176.300 -0.072 0.000 1.110 124 R CA 1.457 57.515 56.100 -0.070 0.000 0.973 124 R CB -0.233 30.028 30.300 -0.064 0.000 0.869 124 R HN 0.575 nan 8.270 nan 0.000 0.440 125 E N 1.162 121.313 120.200 -0.082 0.000 2.106 125 E HA -0.140 4.210 4.350 0.001 0.000 0.192 125 E C 1.813 178.380 176.600 -0.056 0.000 0.984 125 E CA 1.392 57.749 56.400 -0.070 0.000 0.806 125 E CB -0.038 29.611 29.700 -0.085 0.000 0.750 125 E HN 0.207 nan 8.360 nan 0.000 0.458 126 M N -0.136 119.426 119.600 -0.063 0.000 2.175 126 M HA -0.071 4.410 4.480 0.001 0.000 0.264 126 M C 2.326 178.618 176.300 -0.014 0.000 1.063 126 M CA 1.568 56.846 55.300 -0.036 0.000 1.119 126 M CB -0.232 32.349 32.600 -0.031 0.000 1.377 126 M HN 0.266 nan 8.290 nan 0.000 0.415 127 A N 0.455 123.260 122.820 -0.024 0.000 1.898 127 A HA -0.193 4.127 4.320 0.001 0.000 0.216 127 A C 2.157 179.736 177.584 -0.009 0.000 1.181 127 A CA 1.877 53.905 52.037 -0.016 0.000 0.620 127 A CB -0.645 18.317 19.000 -0.063 0.000 0.819 127 A HN 0.457 nan 8.150 nan 0.000 0.442 128 K N -0.117 120.261 120.400 -0.036 0.000 2.032 128 K HA -0.121 4.200 4.320 0.001 0.000 0.209 128 K C 1.813 178.443 176.600 0.050 0.000 1.048 128 K CA 1.746 58.025 56.287 -0.014 0.000 0.927 128 K CB -0.344 32.139 32.500 -0.028 0.000 0.712 128 K HN 0.499 nan 8.250 nan 0.000 0.441 129 I N 0.764 121.348 120.570 0.023 0.000 2.286 129 I HA -0.193 3.977 4.170 0.001 0.000 0.248 129 I C 2.458 178.593 176.117 0.030 0.000 1.115 129 I CA 1.315 62.627 61.300 0.019 0.000 1.392 129 I CB -0.622 37.376 38.000 -0.004 0.000 1.065 129 I HN 0.411 nan 8.210 nan 0.000 0.418 130 G N 0.579 109.412 108.800 0.055 0.000 2.418 130 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 130 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 130 G C 1.486 176.412 174.900 0.043 0.000 1.158 130 G CA 0.508 45.634 45.100 0.042 0.000 0.771 130 G HN 0.210 nan 8.290 nan 0.000 0.545 131 F N 1.067 120.962 119.950 -0.093 0.000 2.259 131 F HA 0.141 4.668 4.527 0.001 0.000 0.298 131 F C 2.683 178.438 175.800 -0.076 0.000 1.088 131 F CA 0.917 58.874 58.000 -0.072 0.000 1.358 131 F CB -0.105 38.924 39.000 0.048 0.000 1.040 131 F HN 0.235 nan 8.300 nan 0.000 0.505 132 E N -0.536 119.725 120.200 0.102 0.000 2.107 132 E HA -0.195 4.155 4.350 0.001 0.000 0.191 132 E C 2.165 178.737 176.600 -0.046 0.000 0.982 132 E CA 1.113 57.534 56.400 0.036 0.000 0.809 132 E CB -0.202 29.519 29.700 0.035 0.000 0.756 132 E HN 0.378 nan 8.360 nan 0.000 0.459 133 M N -0.060 119.488 119.600 -0.086 0.000 2.460 133 M HA -0.079 4.402 4.480 0.001 0.000 0.263 133 M C 1.857 178.023 176.300 -0.223 0.000 1.071 133 M CA 1.171 56.394 55.300 -0.127 0.000 1.096 133 M CB 0.077 32.607 32.600 -0.117 0.000 1.408 133 M HN -0.041 nan 8.290 nan 0.000 0.463 134 R N -0.402 119.872 120.500 -0.376 0.000 2.237 134 R HA 0.160 4.501 4.340 0.001 0.000 0.195 134 R C 1.036 177.097 176.300 -0.398 0.000 0.956 134 R CA 0.573 56.277 56.100 -0.659 0.000 1.029 134 R CB 0.374 29.744 30.300 -1.551 0.000 0.972 134 R HN 0.476 nan 8.270 nan 0.000 0.493 135 G N 0.949 109.650 108.800 -0.166 0.000 2.182 135 G HA2 -0.193 3.767 3.960 0.001 0.000 0.248 135 G HA3 -0.193 3.767 3.960 0.001 0.000 0.248 135 G C -0.739 174.312 174.900 0.252 0.000 1.042 135 G CA -0.155 44.973 45.100 0.046 0.000 0.775 135 G HN 0.117 nan 8.290 nan 0.000 0.501 136 W N 0.230 121.463 121.300 -0.111 0.000 2.551 136 W HA 0.632 5.292 4.660 0.000 0.000 0.330 136 W C 0.480 177.053 176.519 0.090 0.000 1.063 136 W CA -2.083 55.181 57.345 -0.135 0.000 1.222 136 W CB 0.878 30.023 29.460 -0.526 0.000 1.349 136 W HN 0.266 nan 8.180 nan 0.000 0.536 137 E N 2.156 122.538 120.200 0.303 0.000 2.257 137 E HA 0.176 4.527 4.350 0.001 0.000 0.278 137 E C -0.840 175.999 176.600 0.398 0.000 1.049 137 E CA -0.582 55.979 56.400 0.269 0.000 0.876 137 E CB 0.737 30.518 29.700 0.136 0.000 1.035 137 E HN 0.321 nan 8.360 nan 0.000 0.419 138 L N 5.598 127.021 121.223 0.333 0.000 2.281 138 L HA 0.094 4.435 4.340 0.001 0.000 0.285 138 L C 0.716 177.610 176.870 0.041 0.000 1.074 138 L CA 0.395 55.319 54.840 0.139 0.000 0.817 138 L CB 1.139 43.175 42.059 -0.039 0.000 1.168 138 L HN 0.685 nan 8.230 nan 0.000 0.434 139 D N 4.455 124.861 120.400 0.011 0.000 2.106 139 D HA -0.019 4.621 4.640 0.001 0.000 0.203 139 D C 0.323 176.599 176.300 -0.040 0.000 0.977 139 D CA 0.947 54.947 54.000 0.001 0.000 0.844 139 D CB 0.513 41.322 40.800 0.014 0.000 1.002 139 D HN 0.724 nan 8.370 nan 0.000 0.461 140 R N -1.304 119.144 120.500 -0.086 0.000 2.752 140 R HA 0.532 4.873 4.340 0.001 0.000 0.277 140 R C -1.451 174.770 176.300 -0.131 0.000 1.024 140 R CA -0.770 55.277 56.100 -0.088 0.000 0.866 140 R CB 0.443 30.713 30.300 -0.050 0.000 1.278 140 R HN -0.060 nan 8.270 nan 0.000 0.473 141 I N 0.974 121.481 120.570 -0.106 0.000 2.466 141 I HA 0.355 4.526 4.170 0.001 0.000 0.289 141 I C -0.578 175.501 176.117 -0.065 0.000 1.026 141 I CA -0.766 60.469 61.300 -0.108 0.000 1.078 141 I CB 2.272 40.202 38.000 -0.116 0.000 1.249 141 I HN 0.543 nan 8.210 nan 0.000 0.429 142 E N 4.638 124.808 120.200 -0.051 0.000 2.207 142 E HA 0.700 5.050 4.350 0.001 0.000 0.270 142 E C -0.933 175.651 176.600 -0.026 0.000 0.927 142 E CA -0.592 55.790 56.400 -0.030 0.000 0.799 142 E CB 2.448 32.137 29.700 -0.019 0.000 1.172 142 E HN 0.692 nan 8.360 nan 0.000 0.404 143 S N 1.467 117.155 115.700 -0.019 0.000 2.643 143 S HA 0.779 5.249 4.470 0.001 0.000 0.270 143 S C -0.856 173.740 174.600 -0.007 0.000 1.166 143 S CA -0.968 57.224 58.200 -0.014 0.000 0.815 143 S CB 1.047 64.235 63.200 -0.020 0.000 1.139 143 S HN 0.588 nan 8.310 nan 0.000 0.472 144 I N -2.778 117.790 120.570 -0.003 0.000 3.093 144 I HA 0.987 5.158 4.170 0.001 0.000 0.308 144 I C -1.018 175.103 176.117 0.008 0.000 1.303 144 I CA -1.348 59.954 61.300 0.003 0.000 0.975 144 I CB 1.419 39.421 38.000 0.004 0.000 1.286 144 I HN 1.188 nan 8.210 nan 0.000 0.459 145 A N 2.389 125.219 122.820 0.017 0.000 2.609 145 A HA 0.893 5.214 4.320 0.001 0.000 0.291 145 A C -1.853 175.754 177.584 0.038 0.000 1.096 145 A CA -0.625 51.430 52.037 0.030 0.000 0.684 145 A CB 2.026 21.050 19.000 0.039 0.000 1.282 145 A HN 1.340 nan 8.150 nan 0.000 0.412 146 V N 0.460 120.405 119.914 0.051 0.000 3.012 146 V HA 0.760 4.881 4.120 0.001 0.000 0.307 146 V C -1.314 174.829 176.094 0.081 0.000 1.166 146 V CA -0.149 62.190 62.300 0.066 0.000 0.974 146 V CB 2.033 33.902 31.823 0.077 0.000 1.040 146 V HN 1.289 nan 8.190 nan 0.000 0.428 147 E N 3.961 124.214 120.200 0.088 0.000 2.312 147 E HA 0.690 5.041 4.350 0.001 0.000 0.267 147 E C -1.622 175.065 176.600 0.145 0.000 0.894 147 E CA -0.862 55.598 56.400 0.099 0.000 0.773 147 E CB 2.451 32.189 29.700 0.064 0.000 1.241 147 E HN 0.837 nan 8.360 nan 0.000 0.432 148 H N 0.188 119.278 119.070 0.033 0.000 2.759 148 H HA 0.355 4.911 4.556 0.000 0.000 0.354 148 H C -1.457 173.885 175.328 0.024 0.000 1.074 148 H CA -0.489 55.578 56.048 0.030 0.000 1.226 148 H CB 2.329 32.113 29.762 0.038 0.000 1.648 148 H HN 0.499 nan 8.280 nan 0.000 0.529 149 T N 5.369 119.645 114.554 -0.462 0.000 2.762 149 T HA 0.212 4.562 4.350 0.001 0.000 0.303 149 T C -0.242 174.231 174.700 -0.378 0.000 0.977 149 T CA -0.587 61.345 62.100 -0.280 0.000 0.961 149 T CB 0.159 68.911 68.868 -0.193 0.000 0.944 149 T HN 0.365 nan 8.240 nan 0.000 0.481 150 V N 4.839 124.700 119.914 -0.088 0.000 2.557 150 V HA 0.003 4.124 4.120 0.001 0.000 0.301 150 V C 1.413 177.509 176.094 0.003 0.000 1.026 150 V CA 0.586 62.917 62.300 0.052 0.000 1.137 150 V CB 0.354 32.239 31.823 0.104 0.000 0.917 150 V HN 0.910 nan 8.190 nan 0.000 0.484 151 E N 3.354 123.578 120.200 0.039 0.000 2.099 151 E HA -0.009 4.341 4.350 0.001 0.000 0.191 151 E C 1.639 178.258 176.600 0.031 0.000 0.962 151 E CA 0.654 57.066 56.400 0.019 0.000 0.826 151 E CB 0.445 30.160 29.700 0.026 0.000 0.788 151 E HN 0.683 nan 8.360 nan 0.000 0.461 152 K N -0.690 119.741 120.400 0.051 0.000 2.770 152 K HA 0.276 4.597 4.320 0.001 0.000 0.195 152 K C -0.619 176.009 176.600 0.046 0.000 1.515 152 K CA 0.032 56.342 56.287 0.039 0.000 1.199 152 K CB 1.410 33.928 32.500 0.030 0.000 1.681 152 K HN -0.036 nan 8.250 nan 0.000 0.586 153 L N 1.165 122.426 121.223 0.063 0.000 2.849 153 L HA 0.494 4.835 4.340 0.001 0.000 0.256 153 L C -1.380 175.527 176.870 0.062 0.000 0.951 153 L CA -0.657 54.216 54.840 0.055 0.000 1.003 153 L CB 1.606 43.683 42.059 0.031 0.000 1.408 153 L HN 0.267 nan 8.230 nan 0.000 0.463 154 G N 1.774 110.622 108.800 0.081 0.000 2.714 154 G HA2 0.701 4.661 3.960 0.001 0.000 0.292 154 G HA3 0.701 4.661 3.960 0.001 0.000 0.292 154 G C -1.837 173.020 174.900 -0.071 0.000 1.308 154 G CA -0.617 44.469 45.100 -0.023 0.000 0.964 154 G HN 0.643 nan 8.290 nan 0.000 0.484 155 C N -0.291 118.869 119.300 -0.232 0.000 2.686 155 C HA 0.861 5.322 4.460 0.001 0.000 0.318 155 C C -0.080 174.863 174.990 -0.079 0.000 1.160 155 C CA 0.010 58.987 59.018 -0.068 0.000 1.396 155 C CB 0.442 28.171 27.740 -0.018 0.000 1.924 155 C HN 1.269 nan 8.230 nan 0.000 0.471 156 A N 4.377 127.241 122.820 0.073 0.000 2.318 156 A HA 0.869 5.189 4.320 0.001 0.000 0.324 156 A C -1.228 176.496 177.584 0.233 0.000 1.170 156 A CA -0.341 51.767 52.037 0.119 0.000 0.810 156 A CB 0.784 19.851 19.000 0.112 0.000 1.198 156 A HN 1.333 nan 8.150 nan 0.000 0.484 157 F N 2.169 122.146 119.950 0.045 0.000 2.561 157 F HA 0.707 5.234 4.527 0.000 0.000 0.313 157 F C -0.295 175.541 175.800 0.060 0.000 1.126 157 F CA -0.320 57.721 58.000 0.068 0.000 0.918 157 F CB 1.793 40.785 39.000 -0.014 0.000 1.199 157 F HN 0.829 nan 8.300 nan 0.000 0.444 158 A N 4.290 126.705 122.820 -0.674 0.000 2.393 158 A HA 1.001 5.321 4.320 0.001 0.000 0.306 158 A C -1.592 175.571 177.584 -0.701 0.000 1.050 158 A CA -0.047 51.687 52.037 -0.506 0.000 0.724 158 A CB 1.318 20.212 19.000 -0.177 0.000 1.248 158 A HN 1.661 nan 8.150 nan 0.000 0.424 159 A N 0.466 123.023 122.820 -0.438 0.000 2.602 159 A HA 0.933 5.253 4.320 0.001 0.000 0.290 159 A C -0.626 176.936 177.584 -0.037 0.000 1.114 159 A CA -0.034 51.875 52.037 -0.213 0.000 0.683 159 A CB 1.251 20.161 19.000 -0.150 0.000 1.281 159 A HN 2.470 nan 8.150 nan 0.000 0.416 160 A N 0.372 123.210 122.820 0.030 0.000 2.363 160 A HA 0.734 5.054 4.320 0.001 0.000 0.296 160 A C -0.018 177.613 177.584 0.078 0.000 1.237 160 A CA 0.232 52.295 52.037 0.044 0.000 0.773 160 A CB 0.304 19.326 19.000 0.036 0.000 1.153 160 A HN 2.271 nan 8.150 nan 0.000 0.473 161 A N 2.766 125.632 122.820 0.077 0.000 2.276 161 A HA 0.644 4.964 4.320 0.001 0.000 0.300 161 A C -0.554 177.089 177.584 0.099 0.000 1.235 161 A CA -0.295 51.795 52.037 0.089 0.000 0.867 161 A CB -0.030 19.001 19.000 0.052 0.000 1.137 161 A HN 0.712 nan 8.150 nan 0.000 0.527 162 L N 3.126 124.421 121.223 0.120 0.000 2.292 162 L HA 0.497 4.837 4.340 0.001 0.000 0.284 162 L C 0.192 177.186 176.870 0.206 0.000 1.065 162 L CA 0.293 55.188 54.840 0.091 0.000 0.806 162 L CB 0.448 42.528 42.059 0.034 0.000 1.175 162 L HN 0.886 nan 8.230 nan 0.000 0.431 163 W N 2.799 123.959 121.300 -0.234 0.000 3.483 163 W HA 0.451 5.112 4.660 0.001 0.000 0.378 163 W C -1.544 174.665 176.519 -0.517 0.000 1.097 163 W CA -0.682 56.506 57.345 -0.262 0.000 1.075 163 W CB 1.598 31.052 29.460 -0.010 0.000 1.534 163 W HN 0.223 nan 8.180 nan 0.000 0.610 164 Y N 1.825 121.846 120.300 -0.466 0.000 2.512 164 Y HA 0.349 4.899 4.550 0.001 0.000 0.348 164 Y C 0.510 176.314 175.900 -0.159 0.000 0.990 164 Y CA -1.188 56.700 58.100 -0.353 0.000 1.033 164 Y CB 1.510 39.643 38.460 -0.545 0.000 1.259 164 Y HN -0.153 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.446 120.400 0.077 0.000 2.780 165 K HA 0.000 4.320 4.320 0.001 0.000 0.191 165 K CA 0.000 56.333 56.287 0.077 0.000 0.838 165 K CB 0.000 32.533 32.500 0.055 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543