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 3c4i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKAELIDVL TQKLGSDRRQ ATAAVENVVD TIVRAVHKGD SVTITGFGVF DATA SEQUENCE EQRRRAARVA RNPRTGETVK VKPTSVPAFR PGAQFKAVVS GAQRLPAEG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 N N 3.210 121.916 118.700 0.010 0.000 2.458 2 N HA 0.356 5.079 4.740 -0.030 0.000 0.271 2 N C 0.460 175.972 175.510 0.004 0.000 1.210 2 N CA -0.608 52.447 53.050 0.007 0.000 0.978 2 N CB 1.203 39.693 38.487 0.005 0.000 1.206 2 N HN 0.762 nan 8.380 nan 0.000 0.536 3 K N 0.263 120.663 120.400 0.001 0.000 2.152 3 K HA -0.196 4.107 4.320 -0.030 0.000 0.206 3 K C 1.676 178.272 176.600 -0.007 0.000 1.048 3 K CA 1.497 57.782 56.287 -0.004 0.000 0.933 3 K CB -0.489 32.008 32.500 -0.006 0.000 0.721 3 K HN 0.670 nan 8.250 nan 0.000 0.447 4 A N 1.237 124.054 122.820 -0.005 0.000 1.898 4 A HA -0.200 4.102 4.320 -0.030 0.000 0.216 4 A C 2.033 179.613 177.584 -0.007 0.000 1.181 4 A CA 1.710 53.743 52.037 -0.006 0.000 0.620 4 A CB -0.541 18.456 19.000 -0.005 0.000 0.819 4 A HN 0.602 nan 8.150 nan 0.000 0.442 5 E N -0.515 119.682 120.200 -0.004 0.000 2.106 5 E HA -0.181 4.151 4.350 -0.030 0.000 0.192 5 E C 1.910 178.506 176.600 -0.007 0.000 0.984 5 E CA 1.197 57.595 56.400 -0.004 0.000 0.806 5 E CB -0.182 29.518 29.700 0.000 0.000 0.750 5 E HN 0.464 nan 8.360 nan 0.000 0.458 6 L N 1.040 122.258 121.223 -0.007 0.000 2.042 6 L HA -0.170 4.152 4.340 -0.030 0.000 0.210 6 L C 2.018 178.877 176.870 -0.019 0.000 1.076 6 L CA 1.656 56.488 54.840 -0.013 0.000 0.749 6 L CB -0.332 41.720 42.059 -0.012 0.000 0.893 6 L HN 0.212 nan 8.230 nan 0.000 0.432 7 I N -0.429 120.131 120.570 -0.017 0.000 2.315 7 I HA -0.227 3.925 4.170 -0.030 0.000 0.248 7 I C 1.987 178.094 176.117 -0.017 0.000 1.117 7 I CA 1.092 62.380 61.300 -0.019 0.000 1.404 7 I CB -0.494 37.496 38.000 -0.017 0.000 1.071 7 I HN 0.276 nan 8.210 nan 0.000 0.419 8 D N 0.502 120.894 120.400 -0.013 0.000 2.097 8 D HA -0.144 4.479 4.640 -0.030 0.000 0.195 8 D C 2.379 178.671 176.300 -0.013 0.000 0.989 8 D CA 1.207 55.200 54.000 -0.012 0.000 0.827 8 D CB -0.398 40.397 40.800 -0.008 0.000 0.966 8 D HN 0.132 nan 8.370 nan 0.000 0.456 9 V N 1.267 121.173 119.914 -0.014 0.000 2.295 9 V HA -0.195 3.907 4.120 -0.030 0.000 0.246 9 V C 2.628 178.708 176.094 -0.022 0.000 1.049 9 V CA 1.057 63.347 62.300 -0.017 0.000 1.024 9 V CB -0.425 31.388 31.823 -0.017 0.000 0.648 9 V HN 0.235 nan 8.190 nan 0.000 0.447 10 L N -0.278 120.929 121.223 -0.027 0.000 2.083 10 L HA -0.197 4.125 4.340 -0.030 0.000 0.209 10 L C 2.606 179.460 176.870 -0.027 0.000 1.083 10 L CA 2.080 56.901 54.840 -0.032 0.000 0.752 10 L CB -0.563 41.475 42.059 -0.036 0.000 0.899 10 L HN 0.426 nan 8.230 nan 0.000 0.433 11 T N -0.719 113.822 114.554 -0.022 0.000 2.684 11 T HA -0.219 4.113 4.350 -0.030 0.000 0.267 11 T C 1.808 176.498 174.700 -0.017 0.000 1.036 11 T CA 1.265 63.354 62.100 -0.018 0.000 1.148 11 T CB -0.093 68.766 68.868 -0.015 0.000 0.863 11 T HN 0.365 nan 8.240 nan 0.000 0.436 12 Q N 0.918 120.709 119.800 -0.016 0.000 2.167 12 Q HA 0.028 4.351 4.340 -0.030 0.000 0.202 12 Q C 2.259 178.250 176.000 -0.016 0.000 0.970 12 Q CA 1.134 56.928 55.803 -0.014 0.000 0.855 12 Q CB -0.237 28.494 28.738 -0.012 0.000 0.911 12 Q HN 0.521 nan 8.270 nan 0.000 0.438 13 K N 0.342 120.730 120.400 -0.020 0.000 2.057 13 K HA 0.013 4.315 4.320 -0.030 0.000 0.206 13 K C 2.162 178.749 176.600 -0.022 0.000 1.050 13 K CA 0.713 56.986 56.287 -0.023 0.000 0.935 13 K CB 0.006 32.488 32.500 -0.029 0.000 0.715 13 K HN 0.123 nan 8.250 nan 0.000 0.439 14 L N -0.182 121.027 121.223 -0.023 0.000 2.313 14 L HA 0.038 4.360 4.340 -0.030 0.000 0.214 14 L C 1.004 177.863 176.870 -0.017 0.000 1.119 14 L CA 0.536 55.362 54.840 -0.022 0.000 0.809 14 L CB -0.426 41.619 42.059 -0.024 0.000 0.933 14 L HN 0.467 nan 8.230 nan 0.000 0.449 15 G N 1.185 109.975 108.800 -0.016 0.000 2.273 15 G HA2 -0.287 3.655 3.960 -0.030 0.000 0.280 15 G HA3 -0.287 3.655 3.960 -0.030 0.000 0.280 15 G C 0.339 175.232 174.900 -0.012 0.000 1.047 15 G CA 0.512 45.604 45.100 -0.013 0.000 0.869 15 G HN 0.497 nan 8.290 nan 0.000 0.502 16 S N -1.008 114.684 115.700 -0.014 0.000 2.767 16 S HA 0.767 5.219 4.470 -0.030 0.000 0.300 16 S C 0.080 174.673 174.600 -0.012 0.000 1.123 16 S CA -0.026 58.166 58.200 -0.013 0.000 0.992 16 S CB 1.942 65.132 63.200 -0.016 0.000 1.138 16 S HN 0.718 nan 8.310 nan 0.000 0.550 17 D N -0.771 119.622 120.400 -0.011 0.000 2.387 17 D HA 0.286 4.908 4.640 -0.030 0.000 0.251 17 D C 0.913 177.206 176.300 -0.012 0.000 1.141 17 D CA -0.868 53.125 54.000 -0.011 0.000 0.987 17 D CB 0.508 41.302 40.800 -0.009 0.000 1.116 17 D HN 0.578 nan 8.370 nan 0.000 0.491 18 R N -0.633 119.861 120.500 -0.011 0.000 2.115 18 R HA -0.060 4.262 4.340 -0.030 0.000 0.230 18 R C 1.977 178.270 176.300 -0.013 0.000 1.111 18 R CA 0.750 56.843 56.100 -0.012 0.000 0.976 18 R CB -0.030 30.264 30.300 -0.011 0.000 0.870 18 R HN 0.350 nan 8.270 nan 0.000 0.445 19 R N 0.604 121.097 120.500 -0.012 0.000 2.091 19 R HA -0.153 4.169 4.340 -0.030 0.000 0.238 19 R C 2.145 178.437 176.300 -0.014 0.000 1.136 19 R CA 1.979 58.072 56.100 -0.012 0.000 0.959 19 R CB -0.117 30.176 30.300 -0.011 0.000 0.856 19 R HN 0.338 nan 8.270 nan 0.000 0.437 20 Q N -1.231 118.561 119.800 -0.014 0.000 2.079 20 Q HA -0.032 4.290 4.340 -0.030 0.000 0.200 20 Q C 2.097 178.085 176.000 -0.019 0.000 0.974 20 Q CA 1.646 57.440 55.803 -0.015 0.000 0.840 20 Q CB -0.156 28.574 28.738 -0.015 0.000 0.898 20 Q HN 0.431 nan 8.270 nan 0.000 0.430 21 A N 0.258 123.066 122.820 -0.019 0.000 1.933 21 A HA -0.178 4.124 4.320 -0.030 0.000 0.218 21 A C 2.199 179.769 177.584 -0.024 0.000 1.175 21 A CA 1.825 53.848 52.037 -0.023 0.000 0.628 21 A CB -0.823 18.164 19.000 -0.022 0.000 0.814 21 A HN 0.319 nan 8.150 nan 0.000 0.444 22 T N 0.236 114.778 114.554 -0.020 0.000 2.777 22 T HA 0.003 4.335 4.350 -0.030 0.000 0.266 22 T C 2.238 176.925 174.700 -0.022 0.000 1.040 22 T CA 1.494 63.581 62.100 -0.020 0.000 1.141 22 T CB -0.422 68.436 68.868 -0.017 0.000 0.868 22 T HN 0.591 nan 8.240 nan 0.000 0.444 23 A N 1.433 124.241 122.820 -0.020 0.000 1.902 23 A HA 0.139 4.441 4.320 -0.030 0.000 0.217 23 A C 2.621 180.190 177.584 -0.025 0.000 1.181 23 A CA 1.854 53.878 52.037 -0.021 0.000 0.623 23 A CB -1.067 17.922 19.000 -0.018 0.000 0.818 23 A HN 0.505 nan 8.150 nan 0.000 0.443 24 A N -0.609 122.195 122.820 -0.027 0.000 1.873 24 A HA 0.015 4.317 4.320 -0.030 0.000 0.215 24 A C 2.252 179.813 177.584 -0.038 0.000 1.186 24 A CA 1.757 53.775 52.037 -0.031 0.000 0.616 24 A CB -1.008 17.972 19.000 -0.033 0.000 0.823 24 A HN 0.368 nan 8.150 nan 0.000 0.442 25 V N 0.231 120.122 119.914 -0.038 0.000 2.255 25 V HA -0.288 3.814 4.120 -0.030 0.000 0.247 25 V C 2.432 178.500 176.094 -0.042 0.000 1.051 25 V CA 2.412 64.687 62.300 -0.042 0.000 1.018 25 V CB -0.874 30.927 31.823 -0.036 0.000 0.641 25 V HN 0.650 nan 8.190 nan 0.000 0.445 26 E N -0.124 120.055 120.200 -0.036 0.000 2.204 26 E HA -0.166 4.166 4.350 -0.030 0.000 0.194 26 E C 1.885 178.462 176.600 -0.039 0.000 0.989 26 E CA 1.015 57.394 56.400 -0.035 0.000 0.824 26 E CB -0.126 29.557 29.700 -0.028 0.000 0.756 26 E HN 0.584 nan 8.360 nan 0.000 0.477 27 N N -0.015 118.663 118.700 -0.036 0.000 2.405 27 N HA -0.026 4.696 4.740 -0.030 0.000 0.175 27 N C 1.808 177.294 175.510 -0.040 0.000 1.051 27 N CA 0.268 53.298 53.050 -0.034 0.000 0.899 27 N CB 0.517 38.989 38.487 -0.026 0.000 1.000 27 N HN -0.013 nan 8.380 nan 0.000 0.451 28 V N 1.189 121.075 119.914 -0.047 0.000 2.237 28 V HA -0.183 3.919 4.120 -0.030 0.000 0.245 28 V C 2.474 178.518 176.094 -0.082 0.000 1.046 28 V CA 1.299 63.565 62.300 -0.057 0.000 1.007 28 V CB -0.462 31.324 31.823 -0.062 0.000 0.638 28 V HN 0.003 nan 8.190 nan 0.000 0.445 29 V N 0.446 120.307 119.914 -0.087 0.000 2.324 29 V HA -0.347 3.755 4.120 -0.030 0.000 0.250 29 V C 2.272 178.305 176.094 -0.103 0.000 1.060 29 V CA 2.651 64.883 62.300 -0.113 0.000 1.042 29 V CB -0.698 31.075 31.823 -0.083 0.000 0.650 29 V HN 0.696 nan 8.190 nan 0.000 0.450 30 D N -0.860 119.498 120.400 -0.069 0.000 2.149 30 D HA -0.126 4.496 4.640 -0.030 0.000 0.201 30 D C 2.166 178.439 176.300 -0.045 0.000 0.972 30 D CA 1.520 55.487 54.000 -0.054 0.000 0.835 30 D CB -0.031 40.745 40.800 -0.040 0.000 0.966 30 D HN 0.406 nan 8.370 nan 0.000 0.476 31 T N 0.128 114.655 114.554 -0.044 0.000 2.708 31 T HA -0.111 4.221 4.350 -0.030 0.000 0.266 31 T C 2.057 176.736 174.700 -0.034 0.000 1.037 31 T CA 1.055 63.138 62.100 -0.028 0.000 1.146 31 T CB -0.266 68.589 68.868 -0.022 0.000 0.865 31 T HN 0.185 nan 8.240 nan 0.000 0.435 32 I N 0.818 121.340 120.570 -0.080 0.000 2.127 32 I HA -0.187 3.965 4.170 -0.030 0.000 0.241 32 I C 2.522 178.587 176.117 -0.087 0.000 1.075 32 I CA 1.118 62.343 61.300 -0.126 0.000 1.334 32 I CB -0.592 37.202 38.000 -0.343 0.000 1.040 32 I HN 0.083 nan 8.210 nan 0.000 0.405 33 V N 0.836 120.694 119.914 -0.094 0.000 2.287 33 V HA -0.284 3.818 4.120 -0.030 0.000 0.248 33 V C 2.541 178.648 176.094 0.022 0.000 1.053 33 V CA 1.933 64.208 62.300 -0.043 0.000 1.027 33 V CB -0.788 31.001 31.823 -0.057 0.000 0.646 33 V HN 0.380 nan 8.190 nan 0.000 0.447 34 R N -0.049 120.462 120.500 0.018 0.000 2.115 34 R HA -0.046 4.276 4.340 -0.030 0.000 0.230 34 R C 2.409 178.763 176.300 0.090 0.000 1.111 34 R CA 1.257 57.398 56.100 0.067 0.000 0.976 34 R CB -0.521 29.802 30.300 0.039 0.000 0.870 34 R HN 0.547 nan 8.270 nan 0.000 0.445 35 A N 0.793 123.646 122.820 0.055 0.000 1.858 35 A HA -0.114 4.189 4.320 -0.030 0.000 0.216 35 A C 2.345 179.971 177.584 0.069 0.000 1.190 35 A CA 1.369 53.439 52.037 0.055 0.000 0.617 35 A CB -0.628 18.401 19.000 0.049 0.000 0.827 35 A HN 0.097 nan 8.150 nan 0.000 0.443 36 V N -0.226 119.739 119.914 0.085 0.000 2.287 36 V HA -0.302 3.800 4.120 -0.030 0.000 0.248 36 V C 2.518 178.676 176.094 0.106 0.000 1.053 36 V CA 2.606 64.967 62.300 0.102 0.000 1.027 36 V CB -1.077 30.819 31.823 0.120 0.000 0.646 36 V HN 0.847 nan 8.190 nan 0.000 0.447 37 H N 1.068 120.153 119.070 0.025 0.000 2.352 37 H HA -0.166 4.372 4.556 -0.031 0.000 0.299 37 H C 2.152 177.491 175.328 0.019 0.000 1.097 37 H CA 1.968 58.028 56.048 0.019 0.000 1.311 37 H CB -0.139 29.630 29.762 0.011 0.000 1.377 37 H HN 0.370 nan 8.280 nan 0.000 0.504 38 K N -0.958 119.395 120.400 -0.078 0.000 2.360 38 K HA 0.008 4.310 4.320 -0.030 0.000 0.201 38 K C 1.067 177.620 176.600 -0.078 0.000 1.046 38 K CA 0.710 56.930 56.287 -0.111 0.000 0.945 38 K CB 0.201 32.687 32.500 -0.024 0.000 0.750 38 K HN 0.580 nan 8.250 nan 0.000 0.464 39 G N 1.843 110.621 108.800 -0.038 0.000 2.134 39 G HA2 -0.162 3.780 3.960 -0.030 0.000 0.209 39 G HA3 -0.162 3.780 3.960 -0.030 0.000 0.209 39 G C -0.631 174.277 174.900 0.013 0.000 0.993 39 G CA -0.201 44.891 45.100 -0.013 0.000 0.669 39 G HN 0.213 nan 8.290 nan 0.000 0.519 40 D N 0.653 121.069 120.400 0.027 0.000 2.294 40 D HA 0.604 5.226 4.640 -0.030 0.000 0.250 40 D C 0.879 177.219 176.300 0.066 0.000 1.058 40 D CA 0.531 54.555 54.000 0.040 0.000 0.950 40 D CB 1.569 42.392 40.800 0.038 0.000 1.158 40 D HN 0.459 nan 8.370 nan 0.000 0.453 41 S N -0.533 115.209 115.700 0.069 0.000 2.616 41 S HA 0.592 5.044 4.470 -0.030 0.000 0.277 41 S C -0.352 174.321 174.600 0.121 0.000 1.234 41 S CA -0.742 57.517 58.200 0.098 0.000 1.028 41 S CB 1.270 64.512 63.200 0.070 0.000 0.988 41 S HN 0.153 nan 8.310 nan 0.000 0.522 42 V N 2.448 122.476 119.914 0.190 0.000 2.376 42 V HA 0.377 4.480 4.120 -0.030 0.000 0.287 42 V C -0.218 176.024 176.094 0.247 0.000 1.015 42 V CA -0.601 61.828 62.300 0.214 0.000 0.834 42 V CB 1.264 33.233 31.823 0.244 0.000 1.001 42 V HN 1.045 nan 8.190 nan 0.000 0.428 43 T N 6.658 121.312 114.554 0.167 0.000 2.762 43 T HA 0.523 4.855 4.350 -0.030 0.000 0.303 43 T C 0.106 174.915 174.700 0.182 0.000 0.977 43 T CA 0.028 62.216 62.100 0.147 0.000 0.961 43 T CB 0.180 69.097 68.868 0.081 0.000 0.944 43 T HN 0.417 nan 8.240 nan 0.000 0.481 44 I N 3.809 124.539 120.570 0.266 0.000 2.282 44 I HA 0.138 4.290 4.170 -0.030 0.000 0.290 44 I C 0.734 176.992 176.117 0.235 0.000 1.090 44 I CA -0.640 60.825 61.300 0.276 0.000 1.231 44 I CB 0.321 38.574 38.000 0.422 0.000 1.434 44 I HN 0.482 nan 8.210 nan 0.000 0.487 45 T N 5.113 119.754 114.554 0.145 0.000 2.831 45 T HA 0.186 4.518 4.350 -0.030 0.000 0.291 45 T C 1.252 176.027 174.700 0.125 0.000 0.981 45 T CA 1.116 63.281 62.100 0.108 0.000 1.174 45 T CB 0.771 69.681 68.868 0.070 0.000 0.929 45 T HN 1.067 nan 8.240 nan 0.000 0.532 46 G N 2.559 111.434 108.800 0.124 0.000 2.308 46 G HA2 -0.290 3.652 3.960 -0.030 0.000 0.221 46 G HA3 -0.290 3.652 3.960 -0.030 0.000 0.221 46 G C 0.608 175.643 174.900 0.224 0.000 1.032 46 G CA 0.332 45.513 45.100 0.135 0.000 0.623 46 G HN 0.619 nan 8.290 nan 0.000 0.506 47 F N 2.145 122.149 119.950 0.090 0.000 2.148 47 F HA 0.507 5.021 4.527 -0.021 0.000 0.285 47 F C 1.530 177.521 175.800 0.319 0.000 1.092 47 F CA 2.618 60.716 58.000 0.164 0.000 1.218 47 F CB 0.260 39.352 39.000 0.153 0.000 1.059 47 F HN 1.008 nan 8.300 nan 0.000 0.490 48 G N -0.625 108.258 108.800 0.139 0.000 2.327 48 G HA2 0.418 4.361 3.960 -0.030 0.000 0.291 48 G HA3 0.418 4.361 3.960 -0.030 0.000 0.291 48 G C -2.253 172.493 174.900 -0.257 0.000 1.290 48 G CA -0.317 44.549 45.100 -0.389 0.000 0.857 48 G HN 0.130 nan 8.290 nan 0.000 0.520 49 V N 0.367 119.945 119.914 -0.561 0.000 2.487 49 V HA 0.653 4.755 4.120 -0.030 0.000 0.298 49 V C -0.949 174.990 176.094 -0.259 0.000 1.028 49 V CA -0.538 61.629 62.300 -0.222 0.000 0.860 49 V CB 1.336 33.067 31.823 -0.154 0.000 0.991 49 V HN 0.563 nan 8.190 nan 0.000 0.427 50 F N 3.719 123.758 119.950 0.148 0.000 2.421 50 F HA 0.667 5.181 4.527 -0.022 0.000 0.337 50 F C 0.608 176.467 175.800 0.099 0.000 1.105 50 F CA -0.183 57.932 58.000 0.192 0.000 1.049 50 F CB 1.524 40.661 39.000 0.228 0.000 1.139 50 F HN 0.669 nan 8.300 nan 0.000 0.479 51 E N 1.335 121.682 120.200 0.245 0.000 2.454 51 E HA 0.323 4.655 4.350 -0.030 0.000 0.279 51 E C -1.795 174.882 176.600 0.128 0.000 1.029 51 E CA -1.297 55.192 56.400 0.148 0.000 0.831 51 E CB 1.938 31.683 29.700 0.074 0.000 1.405 51 E HN 0.562 nan 8.360 nan 0.000 0.463 52 Q N 1.042 120.895 119.800 0.089 0.000 2.256 52 Q HA 0.426 4.748 4.340 -0.030 0.000 0.257 52 Q C -1.035 174.994 176.000 0.047 0.000 0.936 52 Q CA -0.595 55.251 55.803 0.072 0.000 0.903 52 Q CB 1.308 30.080 28.738 0.057 0.000 1.263 52 Q HN 0.460 nan 8.270 nan 0.000 0.440 53 R N 1.920 122.446 120.500 0.043 0.000 2.807 53 R HA 0.487 4.809 4.340 -0.030 0.000 0.276 53 R C -1.123 175.191 176.300 0.024 0.000 0.979 53 R CA -1.042 55.074 56.100 0.027 0.000 0.928 53 R CB 1.593 31.906 30.300 0.022 0.000 1.191 53 R HN 0.366 nan 8.270 nan 0.000 0.471 54 R N 1.726 122.235 120.500 0.016 0.000 2.247 54 R HA 0.218 4.540 4.340 -0.030 0.000 0.329 54 R C -0.733 175.574 176.300 0.011 0.000 1.014 54 R CA -0.412 55.696 56.100 0.014 0.000 0.907 54 R CB 0.411 30.716 30.300 0.009 0.000 1.146 54 R HN 0.425 nan 8.270 nan 0.000 0.499 55 R N 2.610 123.118 120.500 0.013 0.000 2.449 55 R HA 0.281 4.603 4.340 -0.030 0.000 0.296 55 R C 0.032 176.337 176.300 0.008 0.000 1.047 55 R CA 0.238 56.344 56.100 0.010 0.000 1.018 55 R CB 0.881 31.189 30.300 0.012 0.000 0.962 55 R HN 0.727 nan 8.270 nan 0.000 0.428 56 A N 2.937 125.760 122.820 0.005 0.000 2.310 56 A HA 0.448 4.751 4.320 -0.030 0.000 0.260 56 A C 0.067 177.654 177.584 0.005 0.000 1.112 56 A CA -0.226 51.813 52.037 0.004 0.000 0.804 56 A CB 0.291 19.293 19.000 0.002 0.000 1.081 56 A HN 0.817 nan 8.150 nan 0.000 0.499 57 A N 0.440 123.262 122.820 0.004 0.000 2.546 57 A HA 0.505 4.807 4.320 -0.030 0.000 0.243 57 A C 0.740 178.326 177.584 0.003 0.000 1.063 57 A CA 0.611 52.651 52.037 0.004 0.000 0.757 57 A CB -0.243 18.759 19.000 0.003 0.000 0.991 57 A HN 1.104 nan 8.150 nan 0.000 0.503 58 R N 0.580 121.082 120.500 0.004 0.000 2.844 58 R HA 0.765 5.087 4.340 -0.030 0.000 0.264 58 R C -1.925 174.377 176.300 0.003 0.000 1.077 58 R CA -0.810 55.292 56.100 0.003 0.000 0.953 58 R CB 0.973 31.275 30.300 0.003 0.000 1.272 58 R HN 0.395 nan 8.270 nan 0.000 0.447 59 V N -0.005 119.911 119.914 0.002 0.000 2.581 59 V HA 0.824 4.926 4.120 -0.030 0.000 0.303 59 V C -0.619 175.476 176.094 0.003 0.000 1.041 59 V CA -0.168 62.133 62.300 0.002 0.000 0.907 59 V CB 1.480 33.304 31.823 0.001 0.000 0.994 59 V HN 0.970 nan 8.190 nan 0.000 0.442 60 A N 4.980 127.801 122.820 0.003 0.000 2.587 60 A HA 0.825 5.127 4.320 -0.030 0.000 0.293 60 A C -0.830 176.756 177.584 0.003 0.000 1.087 60 A CA -0.847 51.192 52.037 0.003 0.000 0.692 60 A CB 1.665 20.668 19.000 0.004 0.000 1.291 60 A HN 0.715 nan 8.150 nan 0.000 0.407 61 R N 1.364 121.865 120.500 0.003 0.000 2.229 61 R HA 0.228 4.550 4.340 -0.030 0.000 0.328 61 R C -0.440 175.862 176.300 0.003 0.000 1.009 61 R CA -0.643 55.458 56.100 0.002 0.000 0.864 61 R CB 0.709 31.010 30.300 0.002 0.000 1.085 61 R HN 0.748 nan 8.270 nan 0.000 0.453 62 N N 5.092 123.793 118.700 0.003 0.000 2.427 62 N HA 0.003 4.725 4.740 -0.030 0.000 0.269 62 N C -1.911 173.600 175.510 0.003 0.000 1.235 62 N CA -1.533 51.519 53.050 0.003 0.000 0.934 62 N CB 1.243 39.731 38.487 0.003 0.000 1.121 62 N HN 0.334 nan 8.380 nan 0.000 0.480 63 P HA -0.161 nan 4.420 nan 0.000 0.215 63 P C 1.121 178.423 177.300 0.002 0.000 1.157 63 P CA 1.583 64.684 63.100 0.002 0.000 0.868 63 P CB 0.098 31.800 31.700 0.003 0.000 0.788 64 R N -0.112 120.389 120.500 0.002 0.000 2.152 64 R HA -0.066 4.256 4.340 -0.030 0.000 0.232 64 R C 1.632 177.933 176.300 0.002 0.000 1.117 64 R CA 2.212 58.313 56.100 0.002 0.000 0.981 64 R CB -1.782 28.520 30.300 0.002 0.000 0.870 64 R HN 0.259 nan 8.270 nan 0.000 0.451 65 T N -4.795 109.760 114.554 0.002 0.000 2.990 65 T HA 0.314 4.646 4.350 -0.030 0.000 0.250 65 T C 1.499 176.200 174.700 0.001 0.000 1.041 65 T CA 0.287 62.388 62.100 0.002 0.000 1.010 65 T CB 0.730 69.599 68.868 0.002 0.000 1.003 65 T HN 0.449 nan 8.240 nan 0.000 0.499 66 G N 1.564 110.365 108.800 0.002 0.000 2.189 66 G HA2 -0.268 3.674 3.960 -0.030 0.000 0.267 66 G HA3 -0.268 3.674 3.960 -0.030 0.000 0.267 66 G C -0.134 174.767 174.900 0.001 0.000 0.975 66 G CA 0.340 45.441 45.100 0.001 0.000 0.644 66 G HN 0.683 nan 8.290 nan 0.000 0.537 67 E N 0.990 121.190 120.200 0.001 0.000 2.373 67 E HA 0.358 4.690 4.350 -0.030 0.000 0.267 67 E C 0.226 176.827 176.600 0.002 0.000 1.032 67 E CA 0.195 56.596 56.400 0.001 0.000 0.889 67 E CB 0.474 30.175 29.700 0.002 0.000 0.984 67 E HN 0.144 nan 8.360 nan 0.000 0.425 68 T N 2.234 116.789 114.554 0.001 0.000 2.814 68 T HA 0.232 4.564 4.350 -0.030 0.000 0.297 68 T C -0.128 174.573 174.700 0.002 0.000 0.956 68 T CA -0.528 61.573 62.100 0.001 0.000 1.123 68 T CB 0.243 69.112 68.868 0.001 0.000 0.902 68 T HN 0.297 nan 8.240 nan 0.000 0.528 69 V N 1.566 121.482 119.914 0.002 0.000 2.769 69 V HA 0.642 4.744 4.120 -0.030 0.000 0.312 69 V C -0.175 175.920 176.094 0.003 0.000 1.061 69 V CA -1.254 61.048 62.300 0.003 0.000 0.931 69 V CB 1.946 33.771 31.823 0.003 0.000 1.010 69 V HN 0.573 nan 8.190 nan 0.000 0.433 70 K N 3.195 123.596 120.400 0.003 0.000 2.284 70 K HA 0.461 4.764 4.320 -0.030 0.000 0.287 70 K C -0.426 176.177 176.600 0.004 0.000 1.081 70 K CA -0.158 56.130 56.287 0.003 0.000 0.910 70 K CB 1.212 33.714 32.500 0.003 0.000 1.088 70 K HN 0.970 nan 8.250 nan 0.000 0.478 71 V N 1.319 121.236 119.914 0.004 0.000 2.644 71 V HA 0.435 4.537 4.120 -0.030 0.000 0.295 71 V C 0.175 176.273 176.094 0.006 0.000 1.053 71 V CA -0.940 61.363 62.300 0.006 0.000 0.987 71 V CB 1.054 32.881 31.823 0.006 0.000 1.006 71 V HN 0.556 nan 8.190 nan 0.000 0.472 72 K N 3.138 123.542 120.400 0.007 0.000 2.219 72 K HA 0.377 4.679 4.320 -0.030 0.000 0.258 72 K C -2.408 174.198 176.600 0.009 0.000 1.008 72 K CA -1.329 54.962 56.287 0.007 0.000 0.928 72 K CB 0.134 32.639 32.500 0.008 0.000 0.983 72 K HN 0.561 nan 8.250 nan 0.000 0.484 73 P HA -0.015 nan 4.420 nan 0.000 0.266 73 P C -1.036 176.272 177.300 0.013 0.000 1.193 73 P CA 0.260 63.366 63.100 0.010 0.000 0.770 73 P CB 0.558 32.263 31.700 0.008 0.000 0.836 74 T N 0.982 115.545 114.554 0.016 0.000 2.952 74 T HA 0.345 4.677 4.350 -0.030 0.000 0.305 74 T C -0.521 174.193 174.700 0.025 0.000 1.064 74 T CA -0.615 61.498 62.100 0.021 0.000 1.008 74 T CB 1.093 69.974 68.868 0.021 0.000 1.078 74 T HN 0.060 nan 8.240 nan 0.000 0.459 75 S N 2.106 117.825 115.700 0.031 0.000 2.513 75 S HA 0.629 5.081 4.470 -0.030 0.000 0.276 75 S C 0.187 174.816 174.600 0.048 0.000 1.254 75 S CA -0.756 57.466 58.200 0.037 0.000 1.053 75 S CB 0.578 63.802 63.200 0.040 0.000 0.958 75 S HN 0.704 nan 8.310 nan 0.000 0.491 76 V N 1.393 121.337 119.914 0.049 0.000 2.789 76 V HA 0.767 4.869 4.120 -0.030 0.000 0.311 76 V C -3.035 173.103 176.094 0.074 0.000 1.073 76 V CA -2.917 59.417 62.300 0.056 0.000 0.921 76 V CB 1.592 33.441 31.823 0.045 0.000 1.009 76 V HN 0.547 nan 8.190 nan 0.000 0.426 77 P HA 0.755 nan 4.420 nan 0.000 0.282 77 P C -0.710 176.670 177.300 0.133 0.000 1.249 77 P CA -0.186 62.990 63.100 0.127 0.000 0.806 77 P CB 1.606 33.389 31.700 0.139 0.000 0.984 78 A N 1.939 124.857 122.820 0.163 0.000 2.572 78 A HA 0.744 5.046 4.320 -0.030 0.000 0.295 78 A C -1.945 175.740 177.584 0.167 0.000 1.072 78 A CA -0.513 51.603 52.037 0.132 0.000 0.691 78 A CB 1.170 20.202 19.000 0.054 0.000 1.291 78 A HN 0.454 nan 8.150 nan 0.000 0.404 79 F N 1.340 121.222 119.950 -0.113 0.000 2.507 79 F HA 0.652 5.166 4.527 -0.021 0.000 0.328 79 F C 0.051 175.672 175.800 -0.298 0.000 1.136 79 F CA -0.483 57.295 58.000 -0.370 0.000 0.930 79 F CB 1.510 40.178 39.000 -0.554 0.000 1.166 79 F HN 0.628 nan 8.300 nan 0.000 0.436 80 R N 7.720 127.686 120.500 -0.890 0.000 2.204 80 R HA 0.461 4.783 4.340 -0.030 0.000 0.341 80 R C -2.735 172.879 176.300 -1.143 0.000 1.035 80 R CA -1.832 53.818 56.100 -0.750 0.000 0.887 80 R CB 0.770 30.808 30.300 -0.436 0.000 1.114 80 R HN 0.351 nan 8.270 nan 0.000 0.473 81 P HA 0.023 nan 4.420 nan 0.000 0.264 81 P C -0.226 176.858 177.300 -0.360 0.000 1.193 81 P CA 0.175 62.884 63.100 -0.652 0.000 0.763 81 P CB 1.050 32.502 31.700 -0.414 0.000 0.810 82 G N 2.191 110.874 108.800 -0.195 0.000 2.599 82 G HA2 0.317 4.259 3.960 -0.030 0.000 0.264 82 G HA3 0.317 4.259 3.960 -0.030 0.000 0.264 82 G C 1.190 176.096 174.900 0.009 0.000 1.200 82 G CA 0.018 45.074 45.100 -0.072 0.000 0.896 82 G HN 0.475 nan 8.290 nan 0.000 0.536 83 A N -0.167 122.658 122.820 0.007 0.000 1.908 83 A HA -0.146 4.156 4.320 -0.030 0.000 0.218 83 A C 2.333 179.957 177.584 0.066 0.000 1.181 83 A CA 2.237 54.286 52.037 0.021 0.000 0.627 83 A CB -0.516 18.491 19.000 0.010 0.000 0.818 83 A HN 0.578 nan 8.150 nan 0.000 0.445 84 Q N -1.822 118.036 119.800 0.096 0.000 2.119 84 Q HA -0.036 4.286 4.340 -0.030 0.000 0.201 84 Q C 1.797 177.919 176.000 0.204 0.000 0.972 84 Q CA 1.194 57.068 55.803 0.119 0.000 0.847 84 Q CB -0.399 28.400 28.738 0.101 0.000 0.903 84 Q HN 0.659 nan 8.270 nan 0.000 0.433 85 F N 1.196 121.183 119.950 0.060 0.000 2.075 85 F HA -0.170 4.343 4.527 -0.024 0.000 0.297 85 F C 1.614 177.436 175.800 0.036 0.000 1.113 85 F CA 1.481 59.526 58.000 0.075 0.000 1.218 85 F CB -0.266 38.773 39.000 0.065 0.000 0.984 85 F HN -0.019 nan 8.300 nan 0.000 0.472 86 K N -0.176 120.316 120.400 0.154 0.000 2.097 86 K HA -0.094 4.208 4.320 -0.030 0.000 0.206 86 K C 2.278 178.908 176.600 0.050 0.000 1.049 86 K CA 1.288 57.581 56.287 0.010 0.000 0.933 86 K CB -0.486 31.989 32.500 -0.043 0.000 0.717 86 K HN 0.262 nan 8.250 nan 0.000 0.442 87 A N 0.757 123.622 122.820 0.075 0.000 1.898 87 A HA -0.116 4.186 4.320 -0.030 0.000 0.216 87 A C 2.354 179.981 177.584 0.073 0.000 1.181 87 A CA 1.374 53.446 52.037 0.058 0.000 0.620 87 A CB -0.656 18.376 19.000 0.053 0.000 0.819 87 A HN 0.063 nan 8.150 nan 0.000 0.442 88 V N -0.380 119.603 119.914 0.115 0.000 2.261 88 V HA -0.230 3.872 4.120 -0.030 0.000 0.246 88 V C 2.586 178.749 176.094 0.115 0.000 1.047 88 V CA 2.068 64.439 62.300 0.118 0.000 1.015 88 V CB -0.764 31.150 31.823 0.152 0.000 0.642 88 V HN 0.365 nan 8.190 nan 0.000 0.446 89 V N 0.997 120.997 119.914 0.143 0.000 2.343 89 V HA -0.202 3.900 4.120 -0.030 0.000 0.247 89 V C 2.608 178.728 176.094 0.044 0.000 1.051 89 V CA 2.204 64.562 62.300 0.097 0.000 1.036 89 V CB -0.744 31.114 31.823 0.058 0.000 0.654 89 V HN 0.768 nan 8.190 nan 0.000 0.451 90 S N 0.000 115.718 115.700 0.029 0.000 2.515 90 S HA 0.132 4.584 4.470 -0.030 0.000 0.231 90 S C 1.693 176.305 174.600 0.019 0.000 0.987 90 S CA 0.913 59.121 58.200 0.013 0.000 0.936 90 S CB 0.183 63.385 63.200 0.003 0.000 0.766 90 S HN 1.239 nan 8.310 nan 0.000 0.528 91 G N 0.351 109.170 108.800 0.031 0.000 2.157 91 G HA2 -0.162 3.780 3.960 -0.030 0.000 0.248 91 G HA3 -0.162 3.780 3.960 -0.030 0.000 0.248 91 G C 0.760 175.675 174.900 0.024 0.000 0.979 91 G CA 0.046 45.163 45.100 0.028 0.000 0.650 91 G HN 1.212 nan 8.290 nan 0.000 0.529 92 A N -1.824 121.012 122.820 0.025 0.000 2.132 92 A HA 0.658 4.960 4.320 -0.030 0.000 0.213 92 A C 1.283 178.882 177.584 0.025 0.000 1.154 92 A CA 2.512 54.561 52.037 0.021 0.000 0.753 92 A CB -0.071 18.940 19.000 0.017 0.000 0.826 92 A HN 2.040 nan 8.150 nan 0.000 0.469 93 Q N -1.232 118.588 119.800 0.034 0.000 2.289 93 Q HA 0.632 4.954 4.340 -0.030 0.000 0.270 93 Q C -0.375 175.648 176.000 0.038 0.000 1.038 93 Q CA -0.193 55.630 55.803 0.035 0.000 0.812 93 Q CB 0.394 29.156 28.738 0.040 0.000 1.300 93 Q HN 1.221 nan 8.270 nan 0.000 0.427 94 R N 1.200 121.718 120.500 0.031 0.000 2.594 94 R HA 0.732 5.054 4.340 -0.030 0.000 0.272 94 R C 0.396 176.715 176.300 0.031 0.000 1.074 94 R CA -0.223 55.895 56.100 0.029 0.000 1.105 94 R CB -0.247 30.067 30.300 0.022 0.000 1.008 94 R HN 0.859 nan 8.270 nan 0.000 0.472 95 L N 2.688 123.930 121.223 0.032 0.000 2.499 95 L HA 0.165 4.487 4.340 -0.030 0.000 0.281 95 L C -1.305 175.575 176.870 0.017 0.000 1.234 95 L CA -1.227 53.629 54.840 0.027 0.000 0.839 95 L CB 0.231 42.305 42.059 0.025 0.000 1.104 95 L HN 0.624 nan 8.230 nan 0.000 0.500 96 P HA 0.042 nan 4.420 nan 0.000 0.261 96 P C -0.817 176.486 177.300 0.004 0.000 1.173 96 P CA 0.055 63.158 63.100 0.005 0.000 0.760 96 P CB 0.453 32.152 31.700 -0.002 0.000 0.783 97 A N 2.258 125.081 122.820 0.005 0.000 2.294 97 A HA 0.347 4.649 4.320 -0.030 0.000 0.330 97 A C 0.111 177.696 177.584 0.001 0.000 1.133 97 A CA -0.782 51.257 52.037 0.004 0.000 0.836 97 A CB 0.447 19.451 19.000 0.005 0.000 1.190 97 A HN 0.592 nan 8.150 nan 0.000 0.492 98 E N 0.136 120.336 120.200 0.001 0.000 2.465 98 E HA 0.383 4.715 4.350 -0.030 0.000 0.260 98 E C 0.341 176.940 176.600 -0.000 0.000 0.980 98 E CA 0.645 57.045 56.400 -0.001 0.000 0.927 98 E CB 0.314 30.013 29.700 -0.001 0.000 0.934 98 E HN 0.865 nan 8.360 nan 0.000 0.459 99 G N 0.000 108.799 108.800 -0.001 0.000 5.446 99 G HA2 0.000 3.942 3.960 -0.030 0.000 0.244 99 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 99 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 99 G HN 0.000 nan 8.290 nan 0.000 0.925