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 3fjs_1_C DATA FIRST_RESID 7 DATA SEQUENCE SSGEVASVLP LGKQLTQTPS AALFKEHRLE VXRXVLPAGK QVGSHSVAGP DATA SEQUENCE STIQCLEGEV EIGVDGAQRR LHQGDLLYLG AGAAHDVNAI TNTSLLVTVV DATA SEQUENCE LVDRGGS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.597 174.600 -0.006 0.000 1.055 7 S CA 0.000 58.222 58.200 0.037 0.000 1.107 7 S CB 0.000 63.217 63.200 0.029 0.000 0.593 8 S N 0.901 116.585 115.700 -0.027 0.000 2.562 8 S HA 0.432 4.904 4.470 0.003 0.000 0.281 8 S C 1.246 175.816 174.600 -0.049 0.000 1.333 8 S CA 1.389 59.551 58.200 -0.063 0.000 1.052 8 S CB 0.287 63.460 63.200 -0.045 0.000 0.884 8 S HN 1.781 nan 8.310 nan 0.000 0.506 9 G N 3.076 111.831 108.800 -0.075 0.000 2.176 9 G HA2 -0.201 3.760 3.960 0.003 0.000 0.253 9 G HA3 -0.201 3.760 3.960 0.003 0.000 0.253 9 G C -0.104 174.785 174.900 -0.019 0.000 0.979 9 G CA 0.337 45.410 45.100 -0.044 0.000 0.641 9 G HN 0.719 nan 8.290 nan 0.000 0.530 10 E N -0.292 119.903 120.200 -0.008 0.000 2.349 10 E HA 0.522 4.874 4.350 0.003 0.000 0.265 10 E C -0.160 176.532 176.600 0.153 0.000 1.064 10 E CA -0.381 56.071 56.400 0.087 0.000 0.886 10 E CB 1.945 31.743 29.700 0.163 0.000 1.036 10 E HN 0.131 nan 8.360 nan 0.000 0.413 11 V N 1.471 121.498 119.914 0.188 0.000 2.604 11 V HA 0.636 4.757 4.120 0.003 0.000 0.305 11 V C -0.378 175.833 176.094 0.195 0.000 1.043 11 V CA -0.656 61.766 62.300 0.204 0.000 0.888 11 V CB 1.602 33.487 31.823 0.103 0.000 0.995 11 V HN 0.775 nan 8.190 nan 0.000 0.429 12 A N 2.680 125.620 122.820 0.199 0.000 2.380 12 A HA 0.841 5.162 4.320 0.003 0.000 0.315 12 A C -0.332 177.275 177.584 0.039 0.000 1.101 12 A CA -0.573 51.484 52.037 0.034 0.000 0.771 12 A CB 1.957 20.863 19.000 -0.158 0.000 1.287 12 A HN 0.739 nan 8.150 nan 0.000 0.436 13 S N 0.222 115.924 115.700 0.004 0.000 2.457 13 S HA 0.422 4.894 4.470 0.003 0.000 0.289 13 S C 0.282 174.880 174.600 -0.004 0.000 1.163 13 S CA 0.014 58.220 58.200 0.010 0.000 1.078 13 S CB 0.643 63.846 63.200 0.006 0.000 0.987 13 S HN 1.717 nan 8.310 nan 0.000 0.482 14 V N 4.551 124.471 119.914 0.010 0.000 2.982 14 V HA 0.494 4.616 4.120 0.003 0.000 0.368 14 V C 0.138 176.237 176.094 0.009 0.000 1.350 14 V CA -0.420 61.883 62.300 0.005 0.000 1.251 14 V CB -0.882 30.950 31.823 0.016 0.000 1.284 14 V HN 0.697 nan 8.190 nan 0.000 0.533 15 L N 1.471 122.698 121.223 0.008 0.000 2.473 15 L HA 0.348 4.690 4.340 0.003 0.000 0.268 15 L C -1.732 175.141 176.870 0.005 0.000 1.215 15 L CA -1.363 53.483 54.840 0.009 0.000 0.823 15 L CB 0.182 42.246 42.059 0.008 0.000 1.099 15 L HN 0.182 nan 8.230 nan 0.000 0.483 16 P HA -0.009 nan 4.420 nan 0.000 0.267 16 P C 0.457 177.758 177.300 0.002 0.000 1.200 16 P CA 0.097 63.201 63.100 0.006 0.000 0.772 16 P CB 0.518 32.224 31.700 0.009 0.000 0.855 17 L N 1.523 122.746 121.223 -0.000 0.000 2.240 17 L HA 0.042 4.384 4.340 0.003 0.000 0.211 17 L C 1.839 178.708 176.870 -0.001 0.000 1.106 17 L CA 1.232 56.070 54.840 -0.003 0.000 0.793 17 L CB -1.043 41.012 42.059 -0.006 0.000 0.927 17 L HN 0.752 nan 8.230 nan 0.000 0.446 18 G N 1.670 110.471 108.800 0.001 0.000 2.591 18 G HA2 -0.465 3.496 3.960 0.003 0.000 0.298 18 G HA3 -0.465 3.496 3.960 0.003 0.000 0.298 18 G C 0.907 175.807 174.900 0.000 0.000 1.195 18 G CA 0.717 45.818 45.100 0.002 0.000 0.989 18 G HN 0.464 nan 8.290 nan 0.000 0.551 19 K N 0.108 120.508 120.400 0.000 0.000 2.280 19 K HA -0.041 4.281 4.320 0.003 0.000 0.202 19 K C 1.979 178.577 176.600 -0.003 0.000 1.047 19 K CA 2.073 58.359 56.287 -0.001 0.000 0.942 19 K CB -0.098 32.402 32.500 -0.000 0.000 0.739 19 K HN 0.430 nan 8.250 nan 0.000 0.457 20 Q N 1.017 120.815 119.800 -0.003 0.000 2.432 20 Q HA 0.049 4.390 4.340 0.003 0.000 0.205 20 Q C 2.022 178.018 176.000 -0.007 0.000 0.945 20 Q CA 0.358 56.158 55.803 -0.005 0.000 0.924 20 Q CB -0.125 28.609 28.738 -0.006 0.000 1.016 20 Q HN 0.432 nan 8.270 nan 0.000 0.503 21 L N 1.366 122.585 121.223 -0.006 0.000 1.997 21 L HA -0.274 4.068 4.340 0.003 0.000 0.216 21 L C 2.191 179.056 176.870 -0.008 0.000 1.074 21 L CA 2.232 57.068 54.840 -0.007 0.000 0.763 21 L CB -0.524 41.532 42.059 -0.005 0.000 0.890 21 L HN 0.321 nan 8.230 nan 0.000 0.434 22 T N -3.741 110.809 114.554 -0.007 0.000 3.051 22 T HA -0.158 4.193 4.350 0.003 0.000 0.269 22 T C 1.407 176.101 174.700 -0.009 0.000 1.127 22 T CA 1.107 63.203 62.100 -0.008 0.000 1.107 22 T CB -0.183 68.681 68.868 -0.007 0.000 0.898 22 T HN 0.563 nan 8.240 nan 0.000 0.517 23 Q N 0.517 120.311 119.800 -0.009 0.000 2.194 23 Q HA 0.214 4.556 4.340 0.003 0.000 0.214 23 Q C -0.377 175.616 176.000 -0.012 0.000 0.838 23 Q CA -0.074 55.723 55.803 -0.010 0.000 0.972 23 Q CB 0.976 29.709 28.738 -0.008 0.000 1.131 23 Q HN 0.345 nan 8.270 nan 0.000 0.498 24 T N 3.415 117.962 114.554 -0.013 0.000 2.758 24 T HA 0.348 4.700 4.350 0.003 0.000 0.285 24 T C -2.383 172.306 174.700 -0.018 0.000 0.981 24 T CA -1.388 60.703 62.100 -0.016 0.000 0.965 24 T CB 1.422 70.280 68.868 -0.016 0.000 0.927 24 T HN 0.022 nan 8.240 nan 0.000 0.448 25 P HA 0.308 nan 4.420 nan 0.000 0.276 25 P C -0.426 176.859 177.300 -0.025 0.000 1.244 25 P CA -0.575 62.512 63.100 -0.022 0.000 0.801 25 P CB 0.632 32.319 31.700 -0.022 0.000 1.006 26 S N -0.031 115.655 115.700 -0.024 0.000 2.560 26 S HA 0.466 4.938 4.470 0.003 0.000 0.284 26 S C 0.287 174.867 174.600 -0.032 0.000 1.327 26 S CA 0.064 58.248 58.200 -0.026 0.000 1.055 26 S CB -0.042 63.144 63.200 -0.024 0.000 0.868 26 S HN 0.748 nan 8.310 nan 0.000 0.506 27 A N 1.430 124.226 122.820 -0.040 0.000 2.572 27 A HA 0.798 5.120 4.320 0.003 0.000 0.295 27 A C -0.623 176.923 177.584 -0.063 0.000 1.072 27 A CA -0.682 51.324 52.037 -0.051 0.000 0.691 27 A CB 1.125 20.090 19.000 -0.059 0.000 1.291 27 A HN 1.006 nan 8.150 nan 0.000 0.404 28 A N 0.782 123.562 122.820 -0.066 0.000 2.328 28 A HA 0.613 4.934 4.320 0.003 0.000 0.284 28 A C 0.533 178.031 177.584 -0.144 0.000 1.160 28 A CA -0.379 51.612 52.037 -0.077 0.000 0.818 28 A CB -0.060 18.911 19.000 -0.047 0.000 1.087 28 A HN 0.878 nan 8.150 nan 0.000 0.504 29 L N 0.985 122.068 121.223 -0.233 0.000 2.265 29 L HA 0.282 4.623 4.340 0.003 0.000 0.195 29 L C -0.374 176.096 176.870 -0.666 0.000 1.083 29 L CA 0.669 55.193 54.840 -0.527 0.000 0.798 29 L CB -0.163 41.479 42.059 -0.695 0.000 0.989 29 L HN 0.640 nan 8.230 nan 0.000 0.472 30 F N 0.085 120.035 119.950 -0.000 0.000 2.551 30 F HA 0.655 5.183 4.527 0.002 0.000 0.316 30 F C 0.216 176.011 175.800 -0.008 0.000 1.089 30 F CA -0.998 57.000 58.000 -0.003 0.000 0.915 30 F CB 1.383 40.384 39.000 0.003 0.000 1.186 30 F HN -0.294 nan 8.300 nan 0.000 0.456 31 K N 1.467 121.970 120.400 0.173 0.000 2.535 31 K HA 0.752 5.074 4.320 0.003 0.000 0.250 31 K C -1.330 175.289 176.600 0.030 0.000 0.948 31 K CA -0.775 55.554 56.287 0.070 0.000 0.796 31 K CB 2.281 34.794 32.500 0.022 0.000 1.216 31 K HN 0.825 nan 8.250 nan 0.000 0.432 32 E N 0.049 120.250 120.200 0.001 0.000 2.458 32 E HA 0.304 4.655 4.350 0.003 0.000 0.278 32 E C 0.016 176.579 176.600 -0.061 0.000 1.004 32 E CA -0.614 55.761 56.400 -0.042 0.000 0.823 32 E CB 1.309 31.030 29.700 0.035 0.000 1.396 32 E HN 0.738 nan 8.360 nan 0.000 0.463 33 H N -0.027 119.058 119.070 0.024 0.000 2.387 33 H HA -0.069 4.489 4.556 0.002 0.000 0.299 33 H C 1.234 176.575 175.328 0.021 0.000 1.099 33 H CA 1.518 57.578 56.048 0.020 0.000 1.315 33 H CB 0.399 30.169 29.762 0.014 0.000 1.380 33 H HN 0.075 nan 8.280 nan 0.000 0.513 34 R N -0.381 120.205 120.500 0.142 0.000 2.508 34 R HA 0.300 4.642 4.340 0.003 0.000 0.300 34 R C -0.417 175.922 176.300 0.064 0.000 0.970 34 R CA -0.202 55.951 56.100 0.088 0.000 1.102 34 R CB -0.094 30.250 30.300 0.074 0.000 1.246 34 R HN 0.062 nan 8.270 nan 0.000 0.539 35 L N 0.086 121.346 121.223 0.062 0.000 2.549 35 L HA 0.544 4.886 4.340 0.003 0.000 0.259 35 L C -1.580 175.332 176.870 0.070 0.000 0.934 35 L CA -0.569 54.308 54.840 0.061 0.000 0.865 35 L CB 2.434 44.526 42.059 0.055 0.000 1.352 35 L HN 0.141 nan 8.230 nan 0.000 0.410 36 E N 3.140 123.385 120.200 0.075 0.000 2.272 36 E HA 0.786 5.138 4.350 0.003 0.000 0.269 36 E C -1.813 174.845 176.600 0.097 0.000 0.877 36 E CA -0.638 55.810 56.400 0.081 0.000 0.755 36 E CB 2.163 31.894 29.700 0.052 0.000 1.192 36 E HN 0.497 nan 8.360 nan 0.000 0.422 42 L N 6.709 127.928 121.223 -0.007 0.000 2.372 42 L HA 0.550 4.892 4.340 0.003 0.000 0.273 42 L C -2.391 174.474 176.870 -0.008 0.000 0.989 42 L CA -1.591 53.244 54.840 -0.007 0.000 0.841 42 L CB 2.866 44.923 42.059 -0.003 0.000 1.225 42 L HN 0.376 nan 8.230 nan 0.000 0.414 43 P HA 0.074 nan 4.420 nan 0.000 0.272 43 P C -0.305 176.990 177.300 -0.009 0.000 1.230 43 P CA -0.374 62.721 63.100 -0.009 0.000 0.788 43 P CB 0.955 32.650 31.700 -0.009 0.000 0.949 44 A N 1.357 124.172 122.820 -0.008 0.000 2.567 44 A HA 0.364 4.686 4.320 0.003 0.000 0.240 44 A C 1.540 179.119 177.584 -0.008 0.000 1.053 44 A CA 0.926 52.958 52.037 -0.009 0.000 0.755 44 A CB -1.632 17.363 19.000 -0.008 0.000 0.978 44 A HN 0.905 nan 8.150 nan 0.000 0.507 45 G N 1.100 109.894 108.800 -0.009 0.000 2.199 45 G HA2 -0.248 3.714 3.960 0.003 0.000 0.254 45 G HA3 -0.248 3.714 3.960 0.003 0.000 0.254 45 G C 0.416 175.311 174.900 -0.007 0.000 0.982 45 G CA 0.712 45.808 45.100 -0.007 0.000 0.632 45 G HN 1.166 nan 8.290 nan 0.000 0.529 46 K N 1.581 121.977 120.400 -0.008 0.000 2.412 46 K HA 0.446 4.767 4.320 0.003 0.000 0.281 46 K C 0.224 176.820 176.600 -0.005 0.000 1.027 46 K CA 0.280 56.562 56.287 -0.009 0.000 0.989 46 K CB 0.414 32.908 32.500 -0.010 0.000 0.935 46 K HN 0.233 nan 8.250 nan 0.000 0.475 47 Q N 2.857 122.652 119.800 -0.007 0.000 2.333 47 Q HA 0.421 4.763 4.340 0.003 0.000 0.267 47 Q C -1.072 174.924 176.000 -0.007 0.000 1.012 47 Q CA -0.942 54.860 55.803 -0.002 0.000 0.824 47 Q CB 2.097 30.833 28.738 -0.004 0.000 1.290 47 Q HN 0.369 nan 8.270 nan 0.000 0.449 48 V N 1.230 121.147 119.914 0.006 0.000 2.444 48 V HA 0.556 4.677 4.120 0.003 0.000 0.294 48 V C 0.629 176.742 176.094 0.031 0.000 1.022 48 V CA -0.849 61.447 62.300 -0.007 0.000 0.850 48 V CB 1.652 33.472 31.823 -0.006 0.000 0.992 48 V HN 0.864 nan 8.190 nan 0.000 0.426 49 G N 2.298 111.105 108.800 0.011 0.000 2.636 49 G HA2 0.275 4.236 3.960 0.003 0.000 0.246 49 G HA3 0.275 4.236 3.960 0.003 0.000 0.246 49 G C 0.349 175.316 174.900 0.110 0.000 1.216 49 G CA -0.087 45.033 45.100 0.034 0.000 0.854 49 G HN 0.766 nan 8.290 nan 0.000 0.572 50 S N 0.834 116.559 115.700 0.042 0.000 2.575 50 S HA 0.240 4.712 4.470 0.003 0.000 0.295 50 S C 0.160 174.773 174.600 0.022 0.000 1.267 50 S CA -0.037 58.153 58.200 -0.017 0.000 1.074 50 S CB -0.422 62.761 63.200 -0.030 0.000 0.829 50 S HN 0.934 nan 8.310 nan 0.000 0.497 51 H N 0.490 119.419 119.070 -0.234 0.000 2.948 51 H HA 0.695 5.253 4.556 0.002 0.000 0.315 51 H C -1.302 173.885 175.328 -0.235 0.000 1.360 51 H CA -0.626 55.297 56.048 -0.208 0.000 1.125 51 H CB 0.901 30.541 29.762 -0.205 0.000 1.844 51 H HN 0.639 nan 8.280 nan 0.000 0.529 52 S N 0.029 115.699 115.700 -0.050 0.000 2.570 52 S HA 0.603 5.075 4.470 0.003 0.000 0.270 52 S C -0.633 174.039 174.600 0.119 0.000 1.149 52 S CA -0.271 57.949 58.200 0.033 0.000 0.837 52 S CB 1.646 64.864 63.200 0.030 0.000 1.124 52 S HN 1.058 nan 8.310 nan 0.000 0.465 53 V N -0.449 119.544 119.914 0.131 0.000 2.667 53 V HA 0.919 5.041 4.120 0.003 0.000 0.308 53 V C 1.333 177.457 176.094 0.051 0.000 1.048 53 V CA -0.356 62.000 62.300 0.094 0.000 0.928 53 V CB 0.718 32.602 31.823 0.101 0.000 1.004 53 V HN 1.431 nan 8.190 nan 0.000 0.444 54 A N 3.228 126.073 122.820 0.041 0.000 1.940 54 A HA 0.272 4.594 4.320 0.003 0.000 0.219 54 A C 1.390 178.988 177.584 0.023 0.000 1.176 54 A CA 1.620 53.674 52.037 0.029 0.000 0.631 54 A CB -0.923 18.095 19.000 0.029 0.000 0.814 54 A HN 1.527 nan 8.150 nan 0.000 0.446 55 G N -1.360 107.455 108.800 0.025 0.000 2.521 55 G HA2 0.530 4.491 3.960 0.003 0.000 0.323 55 G HA3 0.530 4.491 3.960 0.003 0.000 0.323 55 G C -2.825 172.078 174.900 0.006 0.000 1.211 55 G CA -1.571 43.543 45.100 0.023 0.000 0.979 55 G HN 0.141 nan 8.290 nan 0.000 0.490 56 P HA 0.235 nan 4.420 nan 0.000 0.272 56 P C -0.331 176.958 177.300 -0.019 0.000 1.240 56 P CA -0.080 63.009 63.100 -0.019 0.000 0.791 56 P CB 1.378 33.138 31.700 0.100 0.000 0.978 57 S N -0.994 114.649 115.700 -0.095 0.000 2.625 57 S HA 0.745 5.216 4.470 0.003 0.000 0.271 57 S C -0.781 173.783 174.600 -0.059 0.000 1.161 57 S CA -0.655 57.513 58.200 -0.053 0.000 0.820 57 S CB 1.332 64.493 63.200 -0.065 0.000 1.137 57 S HN 0.658 nan 8.310 nan 0.000 0.470 58 T N -1.089 113.465 114.554 0.000 0.000 2.900 58 T HA 0.777 5.129 4.350 0.003 0.000 0.295 58 T C -0.827 173.873 174.700 0.001 0.000 1.044 58 T CA -0.763 61.349 62.100 0.020 0.000 0.995 58 T CB 0.886 69.800 68.868 0.078 0.000 1.072 58 T HN 0.696 nan 8.240 nan 0.000 0.473 59 I N 1.914 122.480 120.570 -0.007 0.000 2.439 59 I HA 0.386 4.557 4.170 0.003 0.000 0.285 59 I C -0.299 175.828 176.117 0.017 0.000 1.021 59 I CA -0.700 60.601 61.300 0.001 0.000 1.091 59 I CB 2.119 40.108 38.000 -0.019 0.000 1.242 59 I HN 0.644 nan 8.210 nan 0.000 0.439 60 Q N 5.475 125.290 119.800 0.025 0.000 2.307 60 Q HA 0.342 4.684 4.340 0.003 0.000 0.262 60 Q C -1.067 174.948 176.000 0.025 0.000 0.961 60 Q CA -0.592 55.228 55.803 0.029 0.000 0.882 60 Q CB 2.219 30.978 28.738 0.034 0.000 1.264 60 Q HN 0.802 nan 8.270 nan 0.000 0.446 61 C N 6.532 125.847 119.300 0.026 0.000 2.349 61 C HA 0.307 4.768 4.460 0.003 0.000 0.348 61 C C 1.376 176.381 174.990 0.025 0.000 1.223 61 C CA -0.454 58.577 59.018 0.021 0.000 1.746 61 C CB -1.279 26.473 27.740 0.019 0.000 2.360 61 C HN 1.051 nan 8.230 nan 0.000 0.533 62 L N 4.231 125.466 121.223 0.020 0.000 2.270 62 L HA 0.178 4.520 4.340 0.003 0.000 0.210 62 L C 1.200 178.082 176.870 0.020 0.000 1.104 62 L CA 0.852 55.704 54.840 0.020 0.000 0.804 62 L CB -0.347 41.720 42.059 0.014 0.000 0.937 62 L HN 0.855 nan 8.230 nan 0.000 0.450 63 E N -1.624 118.586 120.200 0.016 0.000 2.396 63 E HA 0.469 4.821 4.350 0.003 0.000 0.280 63 E C -0.296 176.309 176.600 0.008 0.000 1.065 63 E CA -0.377 56.033 56.400 0.016 0.000 0.831 63 E CB 1.186 30.893 29.700 0.012 0.000 1.272 63 E HN -0.002 nan 8.360 nan 0.000 0.443 64 G N 1.129 109.935 108.800 0.009 0.000 2.642 64 G HA2 -0.186 3.775 3.960 0.003 0.000 0.231 64 G HA3 -0.186 3.775 3.960 0.003 0.000 0.231 64 G C -0.957 173.919 174.900 -0.039 0.000 1.338 64 G CA 0.077 45.172 45.100 -0.008 0.000 0.883 64 G HN 0.720 nan 8.290 nan 0.000 0.570 65 E N -1.537 118.619 120.200 -0.073 0.000 2.292 65 E HA 0.606 4.957 4.350 0.003 0.000 0.272 65 E C -1.008 175.528 176.600 -0.106 0.000 0.881 65 E CA -0.768 55.538 56.400 -0.157 0.000 0.754 65 E CB 2.911 32.480 29.700 -0.218 0.000 1.201 65 E HN 0.856 nan 8.360 nan 0.000 0.425 66 V N 2.074 121.923 119.914 -0.108 0.000 2.971 66 V HA 0.326 4.448 4.120 0.003 0.000 0.309 66 V C -1.527 174.535 176.094 -0.054 0.000 1.130 66 V CA -0.507 61.758 62.300 -0.058 0.000 0.964 66 V CB 2.271 34.079 31.823 -0.025 0.000 1.029 66 V HN 0.670 nan 8.190 nan 0.000 0.427 67 E N 5.215 125.398 120.200 -0.028 0.000 2.151 67 E HA 0.500 4.851 4.350 0.003 0.000 0.275 67 E C -1.201 175.404 176.600 0.009 0.000 0.936 67 E CA -0.676 55.717 56.400 -0.013 0.000 0.777 67 E CB 1.788 31.483 29.700 -0.008 0.000 1.108 67 E HN 0.420 nan 8.360 nan 0.000 0.401 68 I N 2.663 123.242 120.570 0.015 0.000 2.354 68 I HA 0.247 4.419 4.170 0.003 0.000 0.286 68 I C 0.593 176.726 176.117 0.027 0.000 1.007 68 I CA -0.489 60.832 61.300 0.035 0.000 1.167 68 I CB 1.049 39.064 38.000 0.024 0.000 1.320 68 I HN 0.510 nan 8.210 nan 0.000 0.458 69 G N 5.466 114.286 108.800 0.035 0.000 2.349 69 G HA2 0.440 4.402 3.960 0.003 0.000 0.281 69 G HA3 0.440 4.402 3.960 0.003 0.000 0.281 69 G C -0.723 174.193 174.900 0.027 0.000 1.182 69 G CA -0.238 44.876 45.100 0.022 0.000 0.899 69 G HN 0.432 nan 8.290 nan 0.000 0.455 70 V N 3.248 123.168 119.914 0.011 0.000 2.733 70 V HA 0.442 4.564 4.120 0.003 0.000 0.306 70 V C -0.800 175.293 176.094 -0.003 0.000 1.084 70 V CA -0.720 61.580 62.300 -0.000 0.000 0.905 70 V CB 1.820 33.626 31.823 -0.029 0.000 1.010 70 V HN 0.878 nan 8.190 nan 0.000 0.424 71 D N 4.991 125.389 120.400 -0.003 0.000 2.740 71 D HA -0.170 4.472 4.640 0.003 0.000 0.231 71 D C 1.193 177.494 176.300 0.002 0.000 1.194 71 D CA 1.858 55.857 54.000 -0.001 0.000 0.673 71 D CB -1.140 39.659 40.800 -0.001 0.000 0.995 71 D HN 1.774 nan 8.370 nan 0.000 0.411 72 G N -1.325 107.476 108.800 0.002 0.000 2.189 72 G HA2 -0.088 3.874 3.960 0.003 0.000 0.267 72 G HA3 -0.088 3.874 3.960 0.003 0.000 0.267 72 G C 0.364 175.267 174.900 0.005 0.000 0.975 72 G CA 0.770 45.872 45.100 0.003 0.000 0.644 72 G HN 1.372 nan 8.290 nan 0.000 0.537 73 A N -0.387 122.436 122.820 0.006 0.000 2.393 73 A HA 0.762 5.083 4.320 0.003 0.000 0.306 73 A C -0.238 177.351 177.584 0.008 0.000 1.050 73 A CA -0.478 51.563 52.037 0.007 0.000 0.724 73 A CB 1.249 20.255 19.000 0.009 0.000 1.248 73 A HN 0.193 nan 8.150 nan 0.000 0.424 74 Q N 2.067 121.872 119.800 0.009 0.000 2.294 74 Q HA 0.280 4.621 4.340 0.003 0.000 0.257 74 Q C -0.614 175.393 176.000 0.011 0.000 0.955 74 Q CA -0.070 55.739 55.803 0.009 0.000 0.936 74 Q CB 1.081 29.824 28.738 0.008 0.000 1.188 74 Q HN 0.518 nan 8.270 nan 0.000 0.420 75 R N 2.424 122.930 120.500 0.010 0.000 2.198 75 R HA 0.272 4.613 4.340 0.003 0.000 0.339 75 R C -0.010 176.295 176.300 0.009 0.000 1.020 75 R CA -0.866 55.242 56.100 0.013 0.000 0.864 75 R CB 0.481 30.787 30.300 0.009 0.000 1.105 75 R HN 0.322 nan 8.270 nan 0.000 0.463 76 R N 3.758 124.267 120.500 0.015 0.000 2.242 76 R HA 0.259 4.600 4.340 0.003 0.000 0.334 76 R C -0.586 175.716 176.300 0.003 0.000 1.071 76 R CA 0.053 56.147 56.100 -0.010 0.000 0.922 76 R CB 0.079 30.386 30.300 0.012 0.000 1.023 76 R HN 0.514 nan 8.270 nan 0.000 0.458 77 L N 4.861 126.054 121.223 -0.051 0.000 2.309 77 L HA 0.467 4.808 4.340 0.003 0.000 0.282 77 L C -0.026 176.770 176.870 -0.124 0.000 1.036 77 L CA -0.933 53.901 54.840 -0.011 0.000 0.806 77 L CB 1.535 43.593 42.059 -0.001 0.000 1.220 77 L HN 0.705 nan 8.230 nan 0.000 0.429 78 H N -0.025 119.052 119.070 0.011 0.000 2.693 78 H HA 0.252 4.810 4.556 0.003 0.000 0.348 78 H C -0.462 174.872 175.328 0.011 0.000 1.222 78 H CA -0.627 55.427 56.048 0.010 0.000 1.270 78 H CB 1.136 30.903 29.762 0.009 0.000 1.798 78 H HN 0.484 nan 8.280 nan 0.000 0.592 79 Q N 0.424 120.310 119.800 0.143 0.000 2.304 79 Q HA 0.082 4.424 4.340 0.003 0.000 0.315 79 Q C 0.676 176.719 176.000 0.072 0.000 1.075 79 Q CA 1.258 57.109 55.803 0.080 0.000 0.988 79 Q CB -0.074 28.703 28.738 0.065 0.000 1.146 79 Q HN 0.995 nan 8.270 nan 0.000 0.383 80 G N 3.373 112.203 108.800 0.051 0.000 2.199 80 G HA2 -0.220 3.742 3.960 0.003 0.000 0.254 80 G HA3 -0.220 3.742 3.960 0.003 0.000 0.254 80 G C -0.466 174.461 174.900 0.045 0.000 0.982 80 G CA 0.128 45.254 45.100 0.042 0.000 0.632 80 G HN 0.714 nan 8.290 nan 0.000 0.529 81 D N 0.167 120.601 120.400 0.057 0.000 2.350 81 D HA 0.512 5.154 4.640 0.003 0.000 0.249 81 D C 0.072 176.398 176.300 0.043 0.000 1.119 81 D CA 0.098 54.130 54.000 0.054 0.000 0.886 81 D CB 1.768 42.611 40.800 0.071 0.000 1.195 81 D HN 0.277 nan 8.370 nan 0.000 0.437 82 L N 3.575 124.822 121.223 0.041 0.000 2.372 82 L HA 0.381 4.722 4.340 0.003 0.000 0.274 82 L C -1.597 175.303 176.870 0.050 0.000 0.988 82 L CA -0.841 54.024 54.840 0.042 0.000 0.833 82 L CB 1.481 43.566 42.059 0.043 0.000 1.236 82 L HN 0.205 nan 8.230 nan 0.000 0.410 83 L N 5.483 126.730 121.223 0.040 0.000 2.309 83 L HA 0.523 4.865 4.340 0.003 0.000 0.282 83 L C -1.416 175.487 176.870 0.055 0.000 1.036 83 L CA -0.218 54.643 54.840 0.036 0.000 0.806 83 L CB 1.339 43.392 42.059 -0.011 0.000 1.220 83 L HN 0.632 nan 8.230 nan 0.000 0.429 84 Y N 5.390 125.666 120.300 -0.041 0.000 2.342 84 Y HA 0.699 5.251 4.550 0.002 0.000 0.334 84 Y C -1.528 174.329 175.900 -0.073 0.000 1.067 84 Y CA -0.867 57.204 58.100 -0.047 0.000 1.128 84 Y CB 1.146 39.588 38.460 -0.029 0.000 1.200 84 Y HN 0.594 nan 8.280 nan 0.000 0.464 85 L N 6.654 127.283 121.223 -0.990 0.000 2.349 85 L HA 0.569 4.910 4.340 0.003 0.000 0.278 85 L C 0.631 176.896 176.870 -1.008 0.000 0.996 85 L CA -1.048 53.285 54.840 -0.844 0.000 0.825 85 L CB 1.772 43.493 42.059 -0.564 0.000 1.243 85 L HN 0.932 nan 8.230 nan 0.000 0.412 86 G N 1.686 110.057 108.800 -0.715 0.000 2.667 86 G HA2 0.413 4.374 3.960 0.003 0.000 0.250 86 G HA3 0.413 4.374 3.960 0.003 0.000 0.250 86 G C 0.166 174.966 174.900 -0.166 0.000 1.212 86 G CA -0.216 44.703 45.100 -0.301 0.000 0.874 86 G HN 0.777 nan 8.290 nan 0.000 0.561 87 A N -0.672 122.118 122.820 -0.050 0.000 2.548 87 A HA 0.494 4.816 4.320 0.003 0.000 0.247 87 A C 1.697 179.268 177.584 -0.022 0.000 1.067 87 A CA 1.142 53.166 52.037 -0.021 0.000 0.757 87 A CB -0.597 18.410 19.000 0.012 0.000 0.996 87 A HN 2.609 nan 8.150 nan 0.000 0.504 88 G N 1.144 109.937 108.800 -0.012 0.000 2.187 88 G HA2 0.095 4.057 3.960 0.003 0.000 0.261 88 G HA3 0.095 4.057 3.960 0.003 0.000 0.261 88 G C 0.558 175.455 174.900 -0.005 0.000 1.000 88 G CA 0.568 45.669 45.100 0.002 0.000 0.718 88 G HN 2.256 nan 8.290 nan 0.000 0.519 89 A N 0.061 122.861 122.820 -0.033 0.000 2.444 89 A HA 0.732 5.053 4.320 0.003 0.000 0.273 89 A C 1.061 178.676 177.584 0.050 0.000 1.136 89 A CA 0.917 52.930 52.037 -0.039 0.000 0.799 89 A CB 0.179 19.098 19.000 -0.135 0.000 1.081 89 A HN 2.094 nan 8.150 nan 0.000 0.509 90 A N 4.235 127.072 122.820 0.028 0.000 2.477 90 A HA 0.584 4.906 4.320 0.003 0.000 0.246 90 A C 0.337 177.951 177.584 0.051 0.000 1.078 90 A CA 0.200 52.241 52.037 0.006 0.000 0.770 90 A CB -0.089 18.897 19.000 -0.023 0.000 1.011 90 A HN 1.419 nan 8.150 nan 0.000 0.494 91 H N 0.348 119.268 119.070 -0.250 0.000 3.068 91 H HA 0.618 5.175 4.556 0.002 0.000 0.342 91 H C -1.981 173.197 175.328 -0.251 0.000 1.284 91 H CA -0.768 55.141 56.048 -0.233 0.000 1.181 91 H CB 0.966 30.588 29.762 -0.233 0.000 1.898 91 H HN 0.655 nan 8.280 nan 0.000 0.540 92 D N 0.496 120.851 120.400 -0.075 0.000 2.450 92 D HA 0.583 5.224 4.640 0.003 0.000 0.238 92 D C -0.739 175.597 176.300 0.060 0.000 1.020 92 D CA -0.947 53.044 54.000 -0.016 0.000 1.010 92 D CB 2.239 43.042 40.800 0.005 0.000 1.342 92 D HN 0.391 nan 8.370 nan 0.000 0.530 93 V N 0.637 120.598 119.914 0.078 0.000 2.709 93 V HA 0.572 4.694 4.120 0.003 0.000 0.308 93 V C -1.036 175.081 176.094 0.037 0.000 1.062 93 V CA -0.827 61.517 62.300 0.073 0.000 0.901 93 V CB 1.528 33.412 31.823 0.102 0.000 1.003 93 V HN 0.769 nan 8.190 nan 0.000 0.425 94 N N 3.031 121.744 118.700 0.022 0.000 2.577 94 N HA 0.546 5.288 4.740 0.003 0.000 0.275 94 N C -0.463 175.045 175.510 -0.002 0.000 1.091 94 N CA -0.176 52.878 53.050 0.007 0.000 0.843 94 N CB 1.791 40.281 38.487 0.004 0.000 1.295 94 N HN 0.940 nan 8.380 nan 0.000 0.530 95 A N 4.386 127.203 122.820 -0.004 0.000 2.438 95 A HA 0.241 4.563 4.320 0.003 0.000 0.280 95 A C 1.269 178.843 177.584 -0.017 0.000 1.160 95 A CA -0.322 51.708 52.037 -0.011 0.000 0.821 95 A CB -0.285 18.710 19.000 -0.008 0.000 1.101 95 A HN 0.713 nan 8.150 nan 0.000 0.515 96 I N 2.009 122.562 120.570 -0.029 0.000 2.400 96 I HA -0.024 4.148 4.170 0.003 0.000 0.248 96 I C 1.673 177.776 176.117 -0.025 0.000 1.109 96 I CA 1.980 63.262 61.300 -0.030 0.000 1.425 96 I CB -1.449 36.522 38.000 -0.048 0.000 1.094 96 I HN 0.735 nan 8.210 nan 0.000 0.425 97 T N -1.337 113.200 114.554 -0.028 0.000 2.888 97 T HA 0.385 4.737 4.350 0.003 0.000 0.288 97 T C 0.026 174.717 174.700 -0.015 0.000 1.063 97 T CA -0.844 61.245 62.100 -0.018 0.000 1.010 97 T CB 1.536 70.394 68.868 -0.017 0.000 1.214 97 T HN -0.074 nan 8.240 nan 0.000 0.533 98 N N 1.589 120.284 118.700 -0.010 0.000 2.359 98 N HA 0.277 5.019 4.740 0.003 0.000 0.261 98 N C -0.371 175.134 175.510 -0.008 0.000 1.267 98 N CA 0.482 53.527 53.050 -0.008 0.000 0.864 98 N CB 0.624 39.108 38.487 -0.005 0.000 1.063 98 N HN 0.750 nan 8.380 nan 0.000 0.474 99 T N -0.263 114.286 114.554 -0.008 0.000 2.900 99 T HA 0.584 4.936 4.350 0.003 0.000 0.303 99 T C -1.101 173.597 174.700 -0.003 0.000 1.142 99 T CA -0.743 61.353 62.100 -0.007 0.000 1.007 99 T CB 0.677 69.537 68.868 -0.013 0.000 1.156 99 T HN 0.442 nan 8.240 nan 0.000 0.490 100 S N 3.808 119.508 115.700 -0.001 0.000 2.521 100 S HA 0.817 5.288 4.470 0.003 0.000 0.295 100 S C -1.234 173.370 174.600 0.005 0.000 1.098 100 S CA -0.843 57.357 58.200 0.000 0.000 0.999 100 S CB 0.946 64.145 63.200 -0.003 0.000 1.034 100 S HN 0.656 nan 8.310 nan 0.000 0.483 101 L N 2.779 124.007 121.223 0.008 0.000 2.386 101 L HA 0.583 4.924 4.340 0.003 0.000 0.271 101 L C -1.130 175.749 176.870 0.014 0.000 0.993 101 L CA -1.078 53.771 54.840 0.015 0.000 0.819 101 L CB 1.871 43.944 42.059 0.023 0.000 1.294 101 L HN 0.634 nan 8.230 nan 0.000 0.414 102 L N 4.293 125.527 121.223 0.019 0.000 2.257 102 L HA 0.488 4.829 4.340 0.003 0.000 0.290 102 L C -0.632 176.257 176.870 0.030 0.000 1.044 102 L CA -0.054 54.799 54.840 0.022 0.000 0.810 102 L CB 1.352 43.428 42.059 0.030 0.000 1.193 102 L HN 0.292 nan 8.230 nan 0.000 0.425 103 V N 4.287 124.221 119.914 0.032 0.000 2.384 103 V HA 0.493 4.615 4.120 0.003 0.000 0.287 103 V C 0.098 176.221 176.094 0.048 0.000 1.020 103 V CA -0.471 61.852 62.300 0.039 0.000 0.850 103 V CB 1.530 33.381 31.823 0.047 0.000 0.987 103 V HN 0.806 nan 8.190 nan 0.000 0.436 104 T N 4.769 119.354 114.554 0.051 0.000 2.770 104 T HA 0.603 4.955 4.350 0.003 0.000 0.283 104 T C -0.351 174.381 174.700 0.053 0.000 0.988 104 T CA -0.361 61.778 62.100 0.065 0.000 0.957 104 T CB 1.452 70.364 68.868 0.073 0.000 0.930 104 T HN 0.353 nan 8.240 nan 0.000 0.443 105 V N 3.957 123.904 119.914 0.056 0.000 2.487 105 V HA 0.367 4.489 4.120 0.003 0.000 0.298 105 V C 0.059 176.184 176.094 0.051 0.000 1.028 105 V CA -0.952 61.376 62.300 0.047 0.000 0.860 105 V CB 1.979 33.831 31.823 0.049 0.000 0.991 105 V HN 0.700 nan 8.190 nan 0.000 0.427 106 V N 6.339 126.281 119.914 0.048 0.000 2.427 106 V HA 0.246 4.368 4.120 0.003 0.000 0.268 106 V C 0.236 176.357 176.094 0.045 0.000 1.046 106 V CA -0.159 62.170 62.300 0.049 0.000 0.970 106 V CB 0.838 32.692 31.823 0.051 0.000 1.001 106 V HN 0.589 nan 8.190 nan 0.000 0.476 107 L N 6.113 127.365 121.223 0.048 0.000 2.331 107 L HA 0.455 4.797 4.340 0.003 0.000 0.278 107 L C 0.038 176.936 176.870 0.046 0.000 1.106 107 L CA -0.404 54.464 54.840 0.046 0.000 0.824 107 L CB 1.391 43.479 42.059 0.048 0.000 1.142 107 L HN 0.624 nan 8.230 nan 0.000 0.443 108 V N -1.245 118.693 119.914 0.040 0.000 2.464 108 V HA 0.326 4.447 4.120 0.003 0.000 0.255 108 V C -0.512 175.603 176.094 0.034 0.000 0.946 108 V CA -0.905 61.417 62.300 0.037 0.000 0.988 108 V CB 0.452 32.294 31.823 0.032 0.000 1.210 108 V HN 0.530 nan 8.190 nan 0.000 0.523 109 D N 1.532 121.956 120.400 0.039 0.000 2.344 109 D HA 0.225 4.867 4.640 0.003 0.000 0.244 109 D C 1.156 177.475 176.300 0.032 0.000 1.134 109 D CA -0.293 53.729 54.000 0.036 0.000 0.930 109 D CB 1.738 42.563 40.800 0.042 0.000 1.175 109 D HN 0.421 nan 8.370 nan 0.000 0.437 110 R N 0.317 120.833 120.500 0.027 0.000 2.148 110 R HA -0.009 4.332 4.340 0.003 0.000 0.227 110 R C 0.736 177.050 176.300 0.024 0.000 1.103 110 R CA 0.863 56.976 56.100 0.022 0.000 0.983 110 R CB 0.111 30.422 30.300 0.019 0.000 0.874 110 R HN 0.506 nan 8.270 nan 0.000 0.451 111 G N -2.105 106.713 108.800 0.030 0.000 2.870 111 G HA2 0.512 4.473 3.960 0.003 0.000 0.299 111 G HA3 0.512 4.473 3.960 0.003 0.000 0.299 111 G C -0.724 174.206 174.900 0.049 0.000 1.324 111 G CA -0.340 44.780 45.100 0.032 0.000 0.808 111 G HN 0.451 nan 8.290 nan 0.000 0.535 112 G N -1.329 107.503 108.800 0.053 0.000 2.698 112 G HA2 0.400 4.362 3.960 0.003 0.000 0.225 112 G HA3 0.400 4.362 3.960 0.003 0.000 0.225 112 G C 0.333 175.270 174.900 0.061 0.000 1.345 112 G CA 0.291 45.443 45.100 0.087 0.000 0.871 112 G HN 2.432 nan 8.290 nan 0.000 0.540 113 S N 0.000 115.735 115.700 0.058 0.000 2.498 113 S HA 0.000 4.472 4.470 0.003 0.000 0.327 113 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 113 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517