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 3ghf_1_A DATA FIRST_RESID 5 DATA SEQUENCE PIELKGSSFT LSVVHLHEAE PEVIRQALED KIAQAPAFLK HAPVVINVSG DATA SEQUENCE LESPVNWPEL HKIVTSTGLR IIGVSGCKDA SLKVEIDRMG LPLLTEGKEK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.304 177.300 0.006 0.000 1.155 5 P CA 0.000 63.103 63.100 0.005 0.000 0.800 5 P CB 0.000 31.702 31.700 0.004 0.000 0.726 6 I N 0.594 121.167 120.570 0.006 0.000 2.610 6 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 6 I C -1.352 174.770 176.117 0.009 0.000 1.163 6 I CA -0.339 60.966 61.300 0.008 0.000 1.044 6 I CB 3.323 41.327 38.000 0.007 0.000 1.251 6 I HN -0.093 nan 8.210 nan 0.000 0.424 7 E N 5.114 125.320 120.200 0.012 0.000 2.246 7 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 7 E C -1.722 174.888 176.600 0.017 0.000 0.880 7 E CA -0.772 55.636 56.400 0.012 0.000 0.762 7 E CB 2.528 32.236 29.700 0.012 0.000 1.180 7 E HN 0.352 nan 8.360 nan 0.000 0.416 8 L N 4.525 125.757 121.223 0.016 0.000 2.265 8 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 8 L C -1.269 175.614 176.870 0.023 0.000 1.033 8 L CA -0.083 54.770 54.840 0.020 0.000 0.814 8 L CB 0.447 42.516 42.059 0.017 0.000 1.203 8 L HN 0.347 nan 8.230 nan 0.000 0.423 9 K N 3.455 123.875 120.400 0.032 0.000 2.435 9 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 9 K C -0.454 176.175 176.600 0.047 0.000 0.954 9 K CA -0.695 55.611 56.287 0.032 0.000 0.820 9 K CB 2.046 34.562 32.500 0.026 0.000 1.292 9 K HN 0.715 nan 8.250 nan 0.000 0.436 10 G N 0.008 108.832 108.800 0.039 0.000 2.400 10 G HA2 0.447 4.407 3.960 -0.000 0.000 0.301 10 G HA3 0.447 4.407 3.960 -0.000 0.000 0.301 10 G C -0.731 174.192 174.900 0.038 0.000 1.154 10 G CA -0.153 44.979 45.100 0.052 0.000 0.852 10 G HN 0.312 nan 8.290 nan 0.000 0.511 11 S N -0.080 115.659 115.700 0.066 0.000 2.537 11 S HA 0.559 5.028 4.470 -0.000 0.000 0.270 11 S C -0.444 174.129 174.600 -0.046 0.000 1.142 11 S CA -0.538 57.629 58.200 -0.056 0.000 0.870 11 S CB 1.753 64.837 63.200 -0.194 0.000 1.112 11 S HN 0.650 nan 8.310 nan 0.000 0.466 12 S N 2.410 118.017 115.700 -0.155 0.000 2.528 12 S HA 0.649 5.119 4.470 -0.000 0.000 0.277 12 S C -1.258 173.159 174.600 -0.306 0.000 1.297 12 S CA -0.073 58.066 58.200 -0.101 0.000 1.052 12 S CB -0.318 62.834 63.200 -0.079 0.000 0.917 12 S HN 0.436 nan 8.310 nan 0.000 0.492 13 F N 1.313 121.269 119.950 0.011 0.000 2.551 13 F HA 0.344 4.871 4.527 -0.001 0.000 0.316 13 F C 0.557 176.368 175.800 0.017 0.000 1.089 13 F CA -0.822 57.185 58.000 0.013 0.000 0.915 13 F CB 2.082 41.089 39.000 0.012 0.000 1.186 13 F HN 0.250 nan 8.300 nan 0.000 0.456 14 T N 4.736 119.400 114.554 0.185 0.000 2.738 14 T HA 0.574 4.924 4.350 -0.000 0.000 0.298 14 T C -0.298 174.481 174.700 0.132 0.000 0.962 14 T CA -0.393 61.783 62.100 0.126 0.000 0.972 14 T CB 0.035 68.952 68.868 0.081 0.000 0.928 14 T HN 0.267 nan 8.240 nan 0.000 0.474 15 L N 1.846 123.138 121.223 0.116 0.000 2.330 15 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 15 L C 0.621 177.542 176.870 0.085 0.000 1.013 15 L CA -0.988 53.905 54.840 0.089 0.000 0.816 15 L CB 1.789 43.886 42.059 0.064 0.000 1.287 15 L HN 0.461 nan 8.230 nan 0.000 0.435 16 S N 0.975 116.724 115.700 0.081 0.000 2.523 16 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 16 S C -0.310 174.331 174.600 0.070 0.000 1.281 16 S CA -0.495 57.761 58.200 0.092 0.000 1.050 16 S CB 0.966 64.227 63.200 0.102 0.000 0.937 16 S HN 0.282 nan 8.310 nan 0.000 0.492 17 V N 4.595 124.557 119.914 0.079 0.000 2.487 17 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 17 V C -0.341 175.789 176.094 0.060 0.000 1.028 17 V CA -0.758 61.562 62.300 0.034 0.000 0.860 17 V CB 1.827 33.661 31.823 0.017 0.000 0.991 17 V HN 0.600 nan 8.190 nan 0.000 0.427 18 V N 4.429 124.340 119.914 -0.006 0.000 2.333 18 V HA 0.332 4.452 4.120 -0.000 0.000 0.274 18 V C -0.347 175.700 176.094 -0.078 0.000 1.028 18 V CA -0.556 61.753 62.300 0.015 0.000 0.851 18 V CB 0.828 32.658 31.823 0.012 0.000 1.000 18 V HN 0.864 nan 8.190 nan 0.000 0.456 19 H N 5.023 124.053 119.070 -0.067 0.000 2.782 19 H HA 0.459 5.015 4.556 -0.000 0.000 0.285 19 H C -0.161 174.987 175.328 -0.301 0.000 1.093 19 H CA -0.047 55.901 56.048 -0.166 0.000 1.410 19 H CB 0.531 30.193 29.762 -0.168 0.000 1.439 19 H HN 0.493 nan 8.280 nan 0.000 0.469 20 L N 4.317 125.421 121.223 -0.199 0.000 2.307 20 L HA 0.369 4.709 4.340 -0.000 0.000 0.282 20 L C 0.039 176.731 176.870 -0.297 0.000 1.051 20 L CA -0.484 54.252 54.840 -0.173 0.000 0.804 20 L CB 0.898 42.935 42.059 -0.036 0.000 1.197 20 L HN 0.708 nan 8.230 nan 0.000 0.431 21 H N -0.038 119.074 119.070 0.069 0.000 2.621 21 H HA 0.229 4.785 4.556 0.000 0.000 0.360 21 H C -0.673 174.682 175.328 0.045 0.000 1.163 21 H CA -0.889 55.193 56.048 0.056 0.000 1.194 21 H CB 1.747 31.537 29.762 0.046 0.000 1.649 21 H HN 0.443 nan 8.280 nan 0.000 0.532 22 E N 1.284 121.590 120.200 0.176 0.000 2.493 22 E HA 0.376 4.726 4.350 -0.000 0.000 0.255 22 E C -1.210 175.441 176.600 0.085 0.000 0.999 22 E CA 0.023 56.485 56.400 0.103 0.000 0.934 22 E CB -0.040 29.710 29.700 0.082 0.000 0.940 22 E HN 0.664 nan 8.360 nan 0.000 0.473 23 A N 4.430 127.289 122.820 0.065 0.000 2.601 23 A HA 0.377 4.697 4.320 -0.000 0.000 0.291 23 A C -0.986 176.618 177.584 0.033 0.000 1.075 23 A CA -0.913 51.152 52.037 0.047 0.000 0.671 23 A CB 0.930 19.960 19.000 0.051 0.000 1.277 23 A HN 0.527 nan 8.150 nan 0.000 0.417 24 E N 1.068 121.282 120.200 0.024 0.000 2.442 24 E HA 0.063 4.413 4.350 -0.000 0.000 0.262 24 E C -1.461 175.145 176.600 0.009 0.000 1.004 24 E CA -1.020 55.389 56.400 0.015 0.000 0.928 24 E CB 0.474 30.180 29.700 0.010 0.000 0.937 24 E HN 0.276 nan 8.360 nan 0.000 0.446 25 P HA -0.214 nan 4.420 nan 0.000 0.217 25 P C 0.965 178.258 177.300 -0.013 0.000 1.158 25 P CA 1.389 64.484 63.100 -0.009 0.000 0.887 25 P CB 0.324 32.015 31.700 -0.014 0.000 0.792 26 E N -0.790 119.405 120.200 -0.009 0.000 2.150 26 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 26 E C 2.114 178.710 176.600 -0.006 0.000 0.985 26 E CA 0.723 57.117 56.400 -0.010 0.000 0.814 26 E CB -0.891 28.804 29.700 -0.009 0.000 0.752 26 E HN 0.111 nan 8.360 nan 0.000 0.466 27 V N 1.449 121.363 119.914 0.000 0.000 2.358 27 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 27 V C 2.387 178.485 176.094 0.006 0.000 1.047 27 V CA 1.245 63.548 62.300 0.005 0.000 1.035 27 V CB -0.418 31.412 31.823 0.012 0.000 0.658 27 V HN 0.188 nan 8.190 nan 0.000 0.452 28 I N -0.382 120.192 120.570 0.006 0.000 2.163 28 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 28 I C 2.774 178.885 176.117 -0.010 0.000 1.085 28 I CA 1.828 63.130 61.300 0.003 0.000 1.347 28 I CB -0.474 37.526 38.000 -0.000 0.000 1.044 28 I HN 0.211 nan 8.210 nan 0.000 0.408 29 R N 0.622 121.111 120.500 -0.020 0.000 2.094 29 R HA -0.296 4.044 4.340 -0.000 0.000 0.239 29 R C 2.383 178.671 176.300 -0.021 0.000 1.137 29 R CA 2.246 58.330 56.100 -0.027 0.000 0.943 29 R CB -0.285 29.996 30.300 -0.031 0.000 0.850 29 R HN 0.264 nan 8.270 nan 0.000 0.433 30 Q N 0.106 119.897 119.800 -0.014 0.000 2.077 30 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 30 Q C 1.836 177.832 176.000 -0.007 0.000 0.989 30 Q CA 2.462 58.259 55.803 -0.010 0.000 0.853 30 Q CB -0.372 28.362 28.738 -0.006 0.000 0.907 30 Q HN 0.459 nan 8.270 nan 0.000 0.418 31 A N -0.137 122.682 122.820 -0.001 0.000 1.902 31 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 31 A C 2.147 179.730 177.584 -0.001 0.000 1.181 31 A CA 1.408 53.447 52.037 0.004 0.000 0.623 31 A CB -0.770 18.241 19.000 0.018 0.000 0.818 31 A HN 0.454 nan 8.150 nan 0.000 0.443 32 L N -0.716 120.503 121.223 -0.007 0.000 2.017 32 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 32 L C 2.648 179.506 176.870 -0.020 0.000 1.073 32 L CA 1.746 56.578 54.840 -0.014 0.000 0.745 32 L CB -0.576 41.468 42.059 -0.024 0.000 0.894 32 L HN 0.484 nan 8.230 nan 0.000 0.432 33 E N -0.089 120.097 120.200 -0.022 0.000 2.085 33 E HA -0.237 4.112 4.350 -0.000 0.000 0.194 33 E C 1.756 178.345 176.600 -0.019 0.000 0.994 33 E CA 1.414 57.799 56.400 -0.024 0.000 0.801 33 E CB -0.096 29.590 29.700 -0.023 0.000 0.743 33 E HN 0.449 nan 8.360 nan 0.000 0.453 34 D N 0.441 120.833 120.400 -0.014 0.000 2.144 34 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 34 D C 1.792 178.085 176.300 -0.012 0.000 0.984 34 D CA 0.855 54.848 54.000 -0.011 0.000 0.834 34 D CB -0.013 40.782 40.800 -0.008 0.000 0.955 34 D HN -0.067 nan 8.370 nan 0.000 0.465 35 K N 0.424 120.817 120.400 -0.012 0.000 2.103 35 K HA 0.034 4.353 4.320 -0.000 0.000 0.204 35 K C 2.219 178.813 176.600 -0.010 0.000 1.052 35 K CA 0.207 56.486 56.287 -0.013 0.000 0.945 35 K CB -0.261 32.234 32.500 -0.007 0.000 0.722 35 K HN 0.231 nan 8.250 nan 0.000 0.443 36 I N 0.675 121.237 120.570 -0.013 0.000 2.252 36 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 36 I C 2.341 178.452 176.117 -0.011 0.000 1.102 36 I CA 1.176 62.465 61.300 -0.017 0.000 1.385 36 I CB -0.264 37.711 38.000 -0.042 0.000 1.064 36 I HN 0.025 nan 8.210 nan 0.000 0.414 37 A N 0.302 123.114 122.820 -0.013 0.000 1.877 37 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 37 A C 2.476 180.059 177.584 -0.000 0.000 1.186 37 A CA 2.294 54.327 52.037 -0.007 0.000 0.620 37 A CB -1.193 17.802 19.000 -0.009 0.000 0.822 37 A HN 0.434 nan 8.150 nan 0.000 0.443 38 Q N -0.955 118.841 119.800 -0.006 0.000 2.050 38 Q HA 0.299 4.638 4.340 -0.000 0.000 0.202 38 Q C 1.605 177.602 176.000 -0.005 0.000 0.980 38 Q CA 1.924 57.720 55.803 -0.012 0.000 0.840 38 Q CB -0.940 27.782 28.738 -0.026 0.000 0.898 38 Q HN 1.481 nan 8.270 nan 0.000 0.424 39 A N 0.348 123.170 122.820 0.002 0.000 3.165 39 A HA 0.582 4.902 4.320 -0.000 0.000 0.331 39 A C -1.935 175.727 177.584 0.131 0.000 1.034 39 A CA -0.782 51.279 52.037 0.039 0.000 0.906 39 A CB 0.845 19.799 19.000 -0.076 0.000 1.054 39 A HN 0.293 nan 8.150 nan 0.000 0.484 40 P HA -0.120 nan 4.420 nan 0.000 0.217 40 P C 1.808 179.169 177.300 0.102 0.000 1.151 40 P CA 1.770 64.914 63.100 0.073 0.000 0.828 40 P CB 0.258 31.985 31.700 0.046 0.000 0.788 41 A N -1.019 121.889 122.820 0.147 0.000 1.917 41 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 41 A C 1.957 179.558 177.584 0.029 0.000 1.182 41 A CA 1.698 53.782 52.037 0.077 0.000 0.633 41 A CB -1.838 17.197 19.000 0.058 0.000 0.819 41 A HN 0.170 nan 8.150 nan 0.000 0.448 42 F N -1.711 118.244 119.950 0.009 0.000 2.473 42 F HA 0.244 4.771 4.527 0.000 0.000 0.294 42 F C 1.859 177.664 175.800 0.008 0.000 1.103 42 F CA 0.544 58.552 58.000 0.013 0.000 1.442 42 F CB 0.201 39.209 39.000 0.014 0.000 1.097 42 F HN 0.074 nan 8.300 nan 0.000 0.547 43 L N -1.173 120.158 121.223 0.180 0.000 2.717 43 L HA 0.159 4.499 4.340 -0.000 0.000 0.239 43 L C 0.434 177.304 176.870 0.000 0.000 1.086 43 L CA 0.046 54.936 54.840 0.084 0.000 0.897 43 L CB 0.223 42.320 42.059 0.063 0.000 1.214 43 L HN -0.286 nan 8.230 nan 0.000 0.508 44 K N 1.485 121.868 120.400 -0.028 0.000 2.436 44 K HA 0.013 4.333 4.320 -0.000 0.000 0.282 44 K C 0.051 176.559 176.600 -0.155 0.000 1.044 44 K CA 0.312 56.489 56.287 -0.184 0.000 1.028 44 K CB 0.003 32.416 32.500 -0.146 0.000 0.919 44 K HN 0.229 nan 8.250 nan 0.000 0.474 45 H N -1.533 117.543 119.070 0.011 0.000 3.010 45 H HA -0.211 4.345 4.556 0.000 0.000 0.272 45 H C 0.135 175.468 175.328 0.008 0.000 1.151 45 H CA 0.826 56.877 56.048 0.004 0.000 1.159 45 H CB -1.848 27.915 29.762 0.001 0.000 1.295 45 H HN 0.675 nan 8.280 nan 0.000 0.344 46 A N 1.905 124.763 122.820 0.063 0.000 2.524 46 A HA 0.348 4.668 4.320 -0.000 0.000 0.250 46 A C -1.737 175.879 177.584 0.053 0.000 1.078 46 A CA -0.833 51.240 52.037 0.060 0.000 0.761 46 A CB 0.272 19.306 19.000 0.057 0.000 1.012 46 A HN 0.024 nan 8.150 nan 0.000 0.500 47 P HA 0.333 nan 4.420 nan 0.000 0.276 47 P C -0.493 176.829 177.300 0.036 0.000 1.243 47 P CA 0.083 63.204 63.100 0.035 0.000 0.768 47 P CB 0.888 32.601 31.700 0.023 0.000 0.856 48 V N 1.562 121.497 119.914 0.035 0.000 3.007 48 V HA 0.567 4.686 4.120 -0.000 0.000 0.311 48 V C -0.549 175.564 176.094 0.031 0.000 1.120 48 V CA -1.130 61.192 62.300 0.036 0.000 0.980 48 V CB 2.092 33.937 31.823 0.037 0.000 1.033 48 V HN 0.155 nan 8.190 nan 0.000 0.429 49 V N 4.540 124.465 119.914 0.020 0.000 2.509 49 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 49 V C 0.040 176.128 176.094 -0.011 0.000 1.047 49 V CA -0.444 61.859 62.300 0.005 0.000 0.952 49 V CB 1.333 33.148 31.823 -0.013 0.000 0.988 49 V HN 0.704 nan 8.190 nan 0.000 0.469 50 I N 4.647 125.224 120.570 0.011 0.000 2.304 50 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 50 I C 0.246 176.320 176.117 -0.072 0.000 1.018 50 I CA -0.180 61.126 61.300 0.010 0.000 1.260 50 I CB 1.045 39.139 38.000 0.156 0.000 1.390 50 I HN 0.624 nan 8.210 nan 0.000 0.475 51 N N 6.687 125.267 118.700 -0.201 0.000 2.419 51 N HA 0.151 4.891 4.740 -0.000 0.000 0.264 51 N C 0.333 175.750 175.510 -0.154 0.000 1.031 51 N CA -0.208 52.678 53.050 -0.274 0.000 0.951 51 N CB 1.842 39.911 38.487 -0.696 0.000 1.101 51 N HN 0.434 nan 8.380 nan 0.000 0.488 52 V N 1.534 121.401 119.914 -0.079 0.000 3.271 52 V HA 0.143 4.263 4.120 -0.000 0.000 0.327 52 V C 1.593 177.682 176.094 -0.008 0.000 1.389 52 V CA 0.470 62.758 62.300 -0.020 0.000 1.156 52 V CB -0.686 31.138 31.823 0.001 0.000 1.103 52 V HN 0.618 nan 8.190 nan 0.000 0.453 53 S N 0.827 116.523 115.700 -0.006 0.000 2.447 53 S HA 0.031 4.501 4.470 -0.000 0.000 0.233 53 S C 1.784 176.424 174.600 0.067 0.000 1.006 53 S CA 1.298 59.517 58.200 0.031 0.000 0.957 53 S CB -0.555 62.673 63.200 0.047 0.000 0.773 53 S HN 0.813 nan 8.310 nan 0.000 0.507 54 G N 0.863 109.714 108.800 0.085 0.000 2.920 54 G HA2 0.361 4.321 3.960 -0.000 0.000 0.208 54 G HA3 0.361 4.321 3.960 -0.000 0.000 0.208 54 G C 0.319 175.293 174.900 0.123 0.000 1.159 54 G CA -0.303 44.892 45.100 0.158 0.000 0.784 54 G HN 0.449 nan 8.290 nan 0.000 0.535 55 L N 0.476 121.745 121.223 0.075 0.000 2.360 55 L HA 0.471 4.810 4.340 -0.000 0.000 0.271 55 L C -0.259 176.647 176.870 0.060 0.000 1.057 55 L CA -0.899 53.984 54.840 0.072 0.000 0.803 55 L CB 1.404 43.505 42.059 0.071 0.000 1.207 55 L HN -0.019 nan 8.230 nan 0.000 0.445 56 E N 1.140 121.374 120.200 0.057 0.000 2.179 56 E HA 0.300 4.650 4.350 -0.000 0.000 0.275 56 E C -0.880 175.744 176.600 0.041 0.000 0.945 56 E CA -0.436 55.991 56.400 0.044 0.000 0.792 56 E CB 1.927 31.651 29.700 0.041 0.000 1.125 56 E HN 0.444 nan 8.360 nan 0.000 0.397 57 S N 3.620 119.339 115.700 0.032 0.000 2.562 57 S HA 0.264 4.734 4.470 -0.000 0.000 0.281 57 S C -1.722 172.895 174.600 0.029 0.000 1.333 57 S CA -0.930 57.287 58.200 0.029 0.000 1.052 57 S CB -0.016 63.196 63.200 0.019 0.000 0.884 57 S HN 0.358 nan 8.310 nan 0.000 0.506 58 P HA 0.375 nan 4.420 nan 0.000 0.290 58 P C -1.106 176.226 177.300 0.054 0.000 1.276 58 P CA -0.527 62.595 63.100 0.038 0.000 0.808 58 P CB 0.685 32.405 31.700 0.034 0.000 0.966 59 V N 3.731 123.688 119.914 0.071 0.000 2.498 59 V HA 0.125 4.245 4.120 -0.000 0.000 0.279 59 V C 0.896 177.073 176.094 0.138 0.000 1.048 59 V CA -0.495 61.873 62.300 0.112 0.000 0.967 59 V CB 0.786 32.696 31.823 0.144 0.000 0.988 59 V HN 0.620 nan 8.190 nan 0.000 0.473 60 N N 4.954 123.728 118.700 0.124 0.000 2.663 60 N HA 0.019 4.759 4.740 -0.000 0.000 0.250 60 N C 0.667 176.266 175.510 0.148 0.000 1.129 60 N CA -0.240 52.878 53.050 0.112 0.000 0.995 60 N CB 0.087 38.608 38.487 0.056 0.000 1.324 60 N HN 0.914 nan 8.380 nan 0.000 0.512 61 W N 4.649 125.958 121.300 0.015 0.000 2.409 61 W HA 0.027 4.687 4.660 -0.000 0.000 0.299 61 W C -1.340 175.208 176.519 0.049 0.000 1.203 61 W CA 0.809 58.169 57.345 0.025 0.000 1.298 61 W CB -0.686 28.776 29.460 0.004 0.000 1.127 61 W HN 0.438 nan 8.180 nan 0.000 0.528 62 P HA -0.228 nan 4.420 nan 0.000 0.215 62 P C 1.449 178.649 177.300 -0.167 0.000 1.153 62 P CA 2.349 65.371 63.100 -0.131 0.000 0.853 62 P CB -0.352 31.342 31.700 -0.010 0.000 0.788 63 E N -0.740 119.391 120.200 -0.115 0.000 2.047 63 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 63 E C 1.866 178.360 176.600 -0.176 0.000 0.987 63 E CA 0.770 57.105 56.400 -0.108 0.000 0.799 63 E CB -0.518 29.150 29.700 -0.053 0.000 0.752 63 E HN -0.004 nan 8.360 nan 0.000 0.449 64 L N 1.173 122.258 121.223 -0.230 0.000 2.056 64 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 64 L C 2.375 178.969 176.870 -0.461 0.000 1.078 64 L CA 2.037 56.711 54.840 -0.277 0.000 0.749 64 L CB -0.815 41.133 42.059 -0.185 0.000 0.901 64 L HN 0.310 nan 8.230 nan 0.000 0.433 65 H N 0.243 118.778 119.070 -0.892 0.000 2.289 65 H HA -0.275 4.281 4.556 -0.000 0.000 0.296 65 H C 2.237 177.335 175.328 -0.384 0.000 1.091 65 H CA 2.375 57.927 56.048 -0.826 0.000 1.274 65 H CB 0.138 29.322 29.762 -0.963 0.000 1.364 65 H HN 0.430 nan 8.280 nan 0.000 0.490 66 K N 0.419 120.613 120.400 -0.344 0.000 2.097 66 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 66 K C 2.429 178.892 176.600 -0.227 0.000 1.049 66 K CA 1.463 57.598 56.287 -0.252 0.000 0.933 66 K CB -0.106 32.321 32.500 -0.122 0.000 0.717 66 K HN 0.308 nan 8.250 nan 0.000 0.442 67 I N 0.547 120.993 120.570 -0.207 0.000 2.202 67 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 67 I C 2.148 178.169 176.117 -0.161 0.000 1.091 67 I CA 0.829 62.037 61.300 -0.152 0.000 1.368 67 I CB -0.066 37.864 38.000 -0.116 0.000 1.058 67 I HN -0.003 nan 8.210 nan 0.000 0.410 68 V N 0.762 120.552 119.914 -0.207 0.000 2.295 68 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 68 V C 2.710 178.695 176.094 -0.181 0.000 1.049 68 V CA 2.541 64.737 62.300 -0.174 0.000 1.024 68 V CB -1.270 30.451 31.823 -0.171 0.000 0.648 68 V HN 0.641 nan 8.190 nan 0.000 0.447 69 T N -1.231 113.154 114.554 -0.281 0.000 2.867 69 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 69 T C 2.018 176.633 174.700 -0.142 0.000 1.057 69 T CA 1.585 63.548 62.100 -0.228 0.000 1.136 69 T CB -0.654 68.010 68.868 -0.340 0.000 0.874 69 T HN 0.578 nan 8.240 nan 0.000 0.466 70 S N 2.216 117.829 115.700 -0.144 0.000 2.440 70 S HA -0.179 4.291 4.470 -0.000 0.000 0.240 70 S C 2.073 176.631 174.600 -0.070 0.000 1.014 70 S CA 1.790 59.934 58.200 -0.092 0.000 0.980 70 S CB -1.412 61.735 63.200 -0.088 0.000 0.775 70 S HN 0.860 nan 8.310 nan 0.000 0.499 71 T N -3.840 110.668 114.554 -0.078 0.000 3.086 71 T HA 0.529 4.879 4.350 -0.000 0.000 0.250 71 T C 1.550 176.209 174.700 -0.068 0.000 1.074 71 T CA 0.747 62.807 62.100 -0.066 0.000 0.988 71 T CB -0.060 68.769 68.868 -0.065 0.000 0.988 71 T HN 1.238 nan 8.240 nan 0.000 0.530 72 G N 1.284 110.054 108.800 -0.049 0.000 2.213 72 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 72 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 72 G C -0.017 174.883 174.900 0.000 0.000 0.991 72 G CA -0.048 45.045 45.100 -0.011 0.000 0.629 72 G HN 0.619 nan 8.290 nan 0.000 0.517 73 L N 1.025 122.230 121.223 -0.030 0.000 2.453 73 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 73 L C 1.045 177.913 176.870 -0.003 0.000 1.182 73 L CA -0.064 54.769 54.840 -0.011 0.000 0.858 73 L CB 0.447 42.493 42.059 -0.022 0.000 1.120 73 L HN 0.158 nan 8.230 nan 0.000 0.474 74 R N 4.201 124.716 120.500 0.024 0.000 2.255 74 R HA 0.477 4.817 4.340 -0.000 0.000 0.326 74 R C -0.702 175.623 176.300 0.041 0.000 0.986 74 R CA -0.539 55.580 56.100 0.030 0.000 0.847 74 R CB 1.250 31.573 30.300 0.038 0.000 1.111 74 R HN 0.521 nan 8.270 nan 0.000 0.452 75 I N 4.946 125.554 120.570 0.064 0.000 2.322 75 I HA 0.026 4.196 4.170 -0.000 0.000 0.292 75 I C 1.534 177.704 176.117 0.088 0.000 1.060 75 I CA -0.002 61.359 61.300 0.101 0.000 1.309 75 I CB 0.777 38.894 38.000 0.195 0.000 1.415 75 I HN 0.660 nan 8.210 nan 0.000 0.492 76 I N 4.849 125.450 120.570 0.052 0.000 2.202 76 I HA -0.017 4.153 4.170 -0.000 0.000 0.242 76 I C 1.323 177.451 176.117 0.019 0.000 1.091 76 I CA 0.892 62.203 61.300 0.019 0.000 1.368 76 I CB -0.182 37.813 38.000 -0.008 0.000 1.058 76 I HN 0.741 nan 8.210 nan 0.000 0.410 77 G N -0.639 108.178 108.800 0.028 0.000 2.489 77 G HA2 0.504 4.464 3.960 -0.000 0.000 0.305 77 G HA3 0.504 4.464 3.960 -0.000 0.000 0.305 77 G C -1.843 173.063 174.900 0.010 0.000 1.311 77 G CA -0.375 44.732 45.100 0.011 0.000 0.813 77 G HN -0.209 nan 8.290 nan 0.000 0.480 78 V N 1.005 120.891 119.914 -0.046 0.000 2.588 78 V HA 0.733 4.853 4.120 -0.000 0.000 0.304 78 V C 0.171 176.205 176.094 -0.100 0.000 1.042 78 V CA -0.337 61.912 62.300 -0.086 0.000 0.877 78 V CB 1.333 33.020 31.823 -0.226 0.000 0.996 78 V HN 1.265 nan 8.190 nan 0.000 0.425 79 S N 2.196 117.840 115.700 -0.094 0.000 2.648 79 S HA 0.822 5.292 4.470 -0.000 0.000 0.305 79 S C 0.785 175.332 174.600 -0.089 0.000 1.094 79 S CA 0.055 58.204 58.200 -0.085 0.000 0.983 79 S CB 1.777 64.934 63.200 -0.071 0.000 1.101 79 S HN 2.339 nan 8.310 nan 0.000 0.514 80 G N -0.540 108.223 108.800 -0.061 0.000 2.143 80 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 80 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 80 G C 0.353 175.223 174.900 -0.051 0.000 0.991 80 G CA -0.023 45.052 45.100 -0.042 0.000 0.689 80 G HN 1.360 nan 8.290 nan 0.000 0.522 81 C N 1.015 120.268 119.300 -0.078 0.000 2.576 81 C HA 0.671 5.131 4.460 -0.000 0.000 0.401 81 C C 1.654 176.606 174.990 -0.063 0.000 1.314 81 C CA 0.230 59.194 59.018 -0.091 0.000 1.855 81 C CB 0.274 27.926 27.740 -0.146 0.000 2.537 81 C HN 0.461 nan 8.230 nan 0.000 0.578 82 K N 2.890 123.262 120.400 -0.046 0.000 2.387 82 K HA 0.135 4.455 4.320 -0.000 0.000 0.197 82 K C 0.326 176.904 176.600 -0.036 0.000 1.127 82 K CA -0.070 56.197 56.287 -0.033 0.000 0.950 82 K CB -0.401 32.088 32.500 -0.017 0.000 1.017 82 K HN 0.703 nan 8.250 nan 0.000 0.519 83 D N 1.587 121.965 120.400 -0.038 0.000 2.417 83 D HA 0.115 4.755 4.640 -0.000 0.000 0.250 83 D C 0.887 177.160 176.300 -0.046 0.000 1.166 83 D CA 0.137 54.118 54.000 -0.032 0.000 0.881 83 D CB 1.560 42.345 40.800 -0.025 0.000 1.164 83 D HN 0.137 nan 8.370 nan 0.000 0.467 84 A N 3.349 126.147 122.820 -0.035 0.000 1.877 84 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 84 A C 2.128 179.686 177.584 -0.043 0.000 1.186 84 A CA 2.028 54.041 52.037 -0.039 0.000 0.620 84 A CB -0.595 18.389 19.000 -0.027 0.000 0.822 84 A HN 0.653 nan 8.150 nan 0.000 0.443 85 S N -0.716 114.966 115.700 -0.031 0.000 2.461 85 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 85 S C 1.741 176.318 174.600 -0.038 0.000 1.005 85 S CA 1.054 59.239 58.200 -0.026 0.000 0.942 85 S CB -0.395 62.800 63.200 -0.008 0.000 0.776 85 S HN 0.397 nan 8.310 nan 0.000 0.514 86 L N 1.775 122.966 121.223 -0.054 0.000 2.027 86 L HA 0.104 4.444 4.340 -0.000 0.000 0.206 86 L C 2.236 178.993 176.870 -0.189 0.000 1.074 86 L CA 1.704 56.484 54.840 -0.100 0.000 0.745 86 L CB -0.738 41.266 42.059 -0.092 0.000 0.898 86 L HN 0.140 nan 8.230 nan 0.000 0.433 87 K N -0.874 119.432 120.400 -0.156 0.000 2.044 87 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 87 K C 1.947 178.460 176.600 -0.144 0.000 1.049 87 K CA 1.940 58.128 56.287 -0.165 0.000 0.927 87 K CB -0.655 31.777 32.500 -0.113 0.000 0.713 87 K HN 0.265 nan 8.250 nan 0.000 0.443 88 V N 1.976 121.833 119.914 -0.094 0.000 2.252 88 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 88 V C 2.061 178.116 176.094 -0.064 0.000 1.056 88 V CA 2.040 64.302 62.300 -0.064 0.000 1.022 88 V CB -0.538 31.264 31.823 -0.036 0.000 0.641 88 V HN 0.377 nan 8.190 nan 0.000 0.445 89 E N -0.316 119.847 120.200 -0.062 0.000 2.118 89 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 89 E C 2.112 178.665 176.600 -0.078 0.000 0.992 89 E CA 1.570 57.964 56.400 -0.009 0.000 0.804 89 E CB -0.223 29.520 29.700 0.072 0.000 0.741 89 E HN 0.597 nan 8.360 nan 0.000 0.458 90 I N 1.388 121.778 120.570 -0.301 0.000 2.286 90 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 90 I C 1.701 177.723 176.117 -0.159 0.000 1.104 90 I CA 0.857 61.917 61.300 -0.399 0.000 1.397 90 I CB -0.182 37.444 38.000 -0.623 0.000 1.072 90 I HN 0.002 nan 8.210 nan 0.000 0.417 91 D N 0.952 121.276 120.400 -0.128 0.000 2.144 91 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 91 D C 2.225 178.499 176.300 -0.042 0.000 0.984 91 D CA 0.957 54.912 54.000 -0.075 0.000 0.834 91 D CB -0.360 40.400 40.800 -0.067 0.000 0.955 91 D HN 0.261 nan 8.370 nan 0.000 0.465 92 R N -0.101 120.381 120.500 -0.030 0.000 2.139 92 R HA -0.051 4.289 4.340 -0.000 0.000 0.243 92 R C 2.147 178.445 176.300 -0.003 0.000 1.145 92 R CA 0.920 57.015 56.100 -0.007 0.000 0.976 92 R CB -0.182 30.124 30.300 0.009 0.000 0.866 92 R HN 0.281 nan 8.270 nan 0.000 0.449 93 M N -1.297 118.302 119.600 -0.003 0.000 2.541 93 M HA 0.103 4.583 4.480 -0.000 0.000 0.252 93 M C 0.944 177.236 176.300 -0.013 0.000 1.125 93 M CA 0.749 56.039 55.300 -0.015 0.000 1.091 93 M CB 0.766 33.345 32.600 -0.036 0.000 1.420 93 M HN 0.415 nan 8.290 nan 0.000 0.486 94 G N 1.869 110.658 108.800 -0.018 0.000 2.137 94 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.237 94 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.237 94 G C -0.139 174.753 174.900 -0.014 0.000 1.002 94 G CA -0.287 44.803 45.100 -0.017 0.000 0.702 94 G HN 0.367 nan 8.290 nan 0.000 0.515 95 L N 1.985 123.198 121.223 -0.017 0.000 2.326 95 L HA 0.434 4.774 4.340 -0.000 0.000 0.278 95 L C -1.202 175.644 176.870 -0.040 0.000 1.092 95 L CA -2.010 52.826 54.840 -0.006 0.000 0.810 95 L CB 1.010 43.093 42.059 0.040 0.000 1.153 95 L HN -0.005 nan 8.230 nan 0.000 0.439 96 P HA 0.155 nan 4.420 nan 0.000 0.271 96 P C -0.995 176.265 177.300 -0.066 0.000 1.218 96 P CA -0.230 62.842 63.100 -0.047 0.000 0.780 96 P CB 0.733 32.411 31.700 -0.038 0.000 0.901 97 L N 2.691 123.868 121.223 -0.077 0.000 2.325 97 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 97 L C 0.409 177.244 176.870 -0.059 0.000 1.054 97 L CA -0.642 54.146 54.840 -0.087 0.000 0.804 97 L CB 0.534 42.535 42.059 -0.097 0.000 1.200 97 L HN 0.221 nan 8.230 nan 0.000 0.436 98 L N 1.586 122.778 121.223 -0.053 0.000 2.371 98 L HA 0.558 4.898 4.340 -0.000 0.000 0.262 98 L C -0.464 176.390 176.870 -0.027 0.000 1.006 98 L CA -0.549 54.271 54.840 -0.033 0.000 0.818 98 L CB 2.611 44.653 42.059 -0.028 0.000 1.354 98 L HN 0.489 nan 8.230 nan 0.000 0.415 99 T N 0.923 115.471 114.554 -0.011 0.000 2.771 99 T HA 0.294 4.644 4.350 -0.000 0.000 0.281 99 T C -0.326 174.380 174.700 0.011 0.000 0.982 99 T CA -0.603 61.495 62.100 -0.002 0.000 0.978 99 T CB 1.114 69.983 68.868 0.001 0.000 0.930 99 T HN 0.427 nan 8.240 nan 0.000 0.447 100 E N 1.413 121.622 120.200 0.015 0.000 2.374 100 E HA 0.507 4.857 4.350 -0.000 0.000 0.260 100 E C 0.575 177.197 176.600 0.037 0.000 1.101 100 E CA -0.599 55.820 56.400 0.031 0.000 0.907 100 E CB 1.031 30.756 29.700 0.042 0.000 1.014 100 E HN 0.696 nan 8.360 nan 0.000 0.427 101 G N 0.772 109.599 108.800 0.045 0.000 3.107 101 G HA2 0.240 4.200 3.960 -0.000 0.000 0.232 101 G HA3 0.240 4.200 3.960 -0.000 0.000 0.232 101 G C -0.607 174.319 174.900 0.044 0.000 1.339 101 G CA -0.703 44.422 45.100 0.041 0.000 1.033 101 G HN 0.495 nan 8.290 nan 0.000 0.567 102 K N 0.367 120.789 120.400 0.037 0.000 2.494 102 K HA 0.026 4.346 4.320 -0.000 0.000 0.273 102 K C -0.073 176.552 176.600 0.042 0.000 0.970 102 K CA 0.166 56.474 56.287 0.034 0.000 0.963 102 K CB 1.015 33.531 32.500 0.026 0.000 0.913 102 K HN 0.507 nan 8.250 nan 0.000 0.502 103 E N 0.862 121.086 120.200 0.040 0.000 2.392 103 E HA 0.152 4.502 4.350 -0.000 0.000 0.264 103 E C -0.462 176.163 176.600 0.042 0.000 1.024 103 E CA 0.163 56.590 56.400 0.045 0.000 0.903 103 E CB 0.643 30.363 29.700 0.033 0.000 0.963 103 E HN 0.654 nan 8.360 nan 0.000 0.432 104 K N 0.000 120.431 120.400 0.051 0.000 2.780 104 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 104 K CA 0.000 56.317 56.287 0.049 0.000 0.838 104 K CB 0.000 32.529 32.500 0.049 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543