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 3kix_1_j DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.289 56.287 0.003 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 3.060 123.632 120.570 0.003 0.000 2.371 4 I HA 0.226 4.396 4.170 0.000 0.000 0.290 4 I C 0.032 176.152 176.117 0.004 0.000 1.028 4 I CA -0.096 61.206 61.300 0.003 0.000 1.345 4 I CB 1.010 39.011 38.000 0.003 0.000 1.407 4 I HN 0.068 nan 8.210 nan 0.000 0.501 5 R N 6.817 127.320 120.500 0.005 0.000 2.229 5 R HA 0.632 4.972 4.340 0.000 0.000 0.328 5 R C -1.038 175.266 176.300 0.007 0.000 1.009 5 R CA -0.730 55.374 56.100 0.007 0.000 0.864 5 R CB 0.646 30.951 30.300 0.008 0.000 1.085 5 R HN 0.671 nan 8.270 nan 0.000 0.453 6 I N 1.550 122.125 120.570 0.008 0.000 2.362 6 I HA 0.440 4.610 4.170 0.000 0.000 0.289 6 I C -0.914 175.211 176.117 0.013 0.000 0.994 6 I CA -0.531 60.774 61.300 0.009 0.000 1.158 6 I CB 1.765 39.769 38.000 0.007 0.000 1.315 6 I HN 0.244 nan 8.210 nan 0.000 0.451 7 K N 7.384 127.792 120.400 0.014 0.000 2.265 7 K HA 0.556 4.876 4.320 0.000 0.000 0.267 7 K C -1.157 175.456 176.600 0.022 0.000 0.994 7 K CA -0.421 55.878 56.287 0.021 0.000 0.860 7 K CB 2.112 34.625 32.500 0.022 0.000 1.099 7 K HN 0.719 nan 8.250 nan 0.000 0.448 8 L N 4.349 125.589 121.223 0.029 0.000 2.294 8 L HA 0.443 4.783 4.340 0.000 0.000 0.283 8 L C 0.562 177.466 176.870 0.057 0.000 1.015 8 L CA -0.453 54.407 54.840 0.032 0.000 0.831 8 L CB 1.197 43.272 42.059 0.026 0.000 1.217 8 L HN 0.411 nan 8.230 nan 0.000 0.420 9 R N 1.332 121.864 120.500 0.053 0.000 3.067 9 R HA 0.921 5.261 4.340 0.000 0.000 0.222 9 R C -0.109 176.239 176.300 0.080 0.000 1.551 9 R CA -0.487 55.665 56.100 0.087 0.000 1.034 9 R CB 1.565 31.904 30.300 0.065 0.000 1.889 9 R HN 0.701 nan 8.270 nan 0.000 0.526 10 G N -0.788 108.059 108.800 0.077 0.000 2.347 10 G HA2 -0.063 3.897 3.960 0.000 0.000 0.341 10 G HA3 -0.063 3.897 3.960 0.000 0.000 0.341 10 G C -0.417 174.619 174.900 0.228 0.000 1.287 10 G CA -0.776 44.318 45.100 -0.010 0.000 0.984 10 G HN 0.485 nan 8.290 nan 0.000 0.526 11 F N -0.308 119.663 119.950 0.036 0.000 2.602 11 F HA 0.259 4.786 4.527 0.000 0.000 0.284 11 F C 1.159 177.051 175.800 0.153 0.000 1.111 11 F CA 0.140 58.117 58.000 -0.038 0.000 1.405 11 F CB 0.763 39.736 39.000 -0.045 0.000 1.121 11 F HN 0.362 nan 8.300 nan 0.000 0.603 12 D N 0.209 120.852 120.400 0.405 0.000 2.198 12 D HA 0.040 4.680 4.640 0.000 0.000 0.245 12 D C 0.877 177.403 176.300 0.377 0.000 1.079 12 D CA -0.099 54.121 54.000 0.367 0.000 0.854 12 D CB 0.780 41.682 40.800 0.171 0.000 1.148 12 D HN 0.216 nan 8.370 nan 0.000 0.456 13 H N 3.195 122.328 119.070 0.105 0.000 2.520 13 H HA 0.162 4.718 4.556 0.000 0.000 0.279 13 H C 0.716 175.999 175.328 -0.075 0.000 0.990 13 H CA 0.360 56.304 56.048 -0.173 0.000 1.288 13 H CB 0.135 29.593 29.762 -0.506 0.000 1.446 13 H HN 0.347 nan 8.280 nan 0.000 0.538 14 K N 0.868 120.850 120.400 -0.696 0.000 2.362 14 K HA -0.046 4.274 4.320 0.000 0.000 0.200 14 K C 1.807 178.289 176.600 -0.198 0.000 1.046 14 K CA 1.553 57.547 56.287 -0.488 0.000 0.952 14 K CB 0.238 32.480 32.500 -0.429 0.000 0.753 14 K HN 0.560 nan 8.250 nan 0.000 0.466 15 T N -1.684 112.801 114.554 -0.114 0.000 3.018 15 T HA 0.052 4.402 4.350 0.000 0.000 0.246 15 T C 1.607 176.291 174.700 -0.027 0.000 1.026 15 T CA -0.343 61.725 62.100 -0.052 0.000 1.081 15 T CB -0.045 68.809 68.868 -0.024 0.000 0.970 15 T HN 0.040 nan 8.240 nan 0.000 0.475 16 L N 1.527 122.750 121.223 -0.001 0.000 2.456 16 L HA 0.107 4.447 4.340 0.000 0.000 0.224 16 L C 1.433 178.303 176.870 0.001 0.000 1.148 16 L CA 2.003 56.857 54.840 0.025 0.000 0.825 16 L CB -0.877 41.238 42.059 0.093 0.000 0.937 16 L HN 0.303 nan 8.230 nan 0.000 0.450 17 D N -0.395 119.987 120.400 -0.031 0.000 2.277 17 D HA 0.018 4.658 4.640 0.000 0.000 0.209 17 D C 2.213 178.496 176.300 -0.029 0.000 0.970 17 D CA 1.046 55.027 54.000 -0.033 0.000 0.874 17 D CB 0.456 41.224 40.800 -0.055 0.000 0.982 17 D HN 0.313 nan 8.370 nan 0.000 0.504 18 A N -0.124 122.674 122.820 -0.037 0.000 1.902 18 A HA -0.108 4.212 4.320 0.000 0.000 0.217 18 A C 2.236 179.809 177.584 -0.019 0.000 1.181 18 A CA 1.657 53.676 52.037 -0.029 0.000 0.623 18 A CB -0.708 18.272 19.000 -0.033 0.000 0.818 18 A HN 0.211 nan 8.150 nan 0.000 0.443 19 S N -0.604 115.087 115.700 -0.015 0.000 2.500 19 S HA 0.115 4.585 4.470 0.000 0.000 0.239 19 S C 1.809 176.405 174.600 -0.006 0.000 0.989 19 S CA 0.919 59.113 58.200 -0.010 0.000 0.951 19 S CB -0.169 63.027 63.200 -0.007 0.000 0.759 19 S HN 0.772 nan 8.310 nan 0.000 0.523 20 A N 0.701 123.517 122.820 -0.006 0.000 1.963 20 A HA 0.200 4.520 4.320 0.000 0.000 0.207 20 A C 1.725 179.306 177.584 -0.005 0.000 1.243 20 A CA 0.124 52.159 52.037 -0.002 0.000 0.728 20 A CB -0.345 18.656 19.000 0.001 0.000 0.895 20 A HN 0.414 nan 8.150 nan 0.000 0.467 21 Q N -0.728 119.067 119.800 -0.009 0.000 2.515 21 Q HA -0.028 4.312 4.340 0.000 0.000 0.214 21 Q C 1.652 177.647 176.000 -0.008 0.000 0.971 21 Q CA 0.690 56.488 55.803 -0.009 0.000 0.952 21 Q CB 0.126 28.857 28.738 -0.012 0.000 0.999 21 Q HN 0.424 nan 8.270 nan 0.000 0.524 22 K N 0.192 120.587 120.400 -0.008 0.000 2.309 22 K HA 0.105 4.425 4.320 0.000 0.000 0.210 22 K C 1.390 177.987 176.600 -0.005 0.000 1.114 22 K CA 0.412 56.694 56.287 -0.007 0.000 0.912 22 K CB -0.074 32.421 32.500 -0.009 0.000 1.198 22 K HN 0.233 nan 8.250 nan 0.000 0.471 23 I N 2.040 122.607 120.570 -0.004 0.000 3.164 23 I HA -0.160 4.010 4.170 0.000 0.000 0.278 23 I C 1.644 177.760 176.117 -0.002 0.000 1.320 23 I CA 0.306 61.605 61.300 -0.003 0.000 1.422 23 I CB 0.071 38.070 38.000 -0.002 0.000 1.066 23 I HN -0.111 nan 8.210 nan 0.000 0.503 24 V N -0.012 119.901 119.914 -0.002 0.000 2.788 24 V HA -0.040 4.080 4.120 0.000 0.000 0.241 24 V C 1.976 178.069 176.094 -0.002 0.000 1.083 24 V CA 0.949 63.248 62.300 -0.001 0.000 1.103 24 V CB -0.107 31.715 31.823 -0.001 0.000 0.800 24 V HN 0.343 nan 8.190 nan 0.000 0.476 25 E N 0.823 121.022 120.200 -0.003 0.000 2.435 25 E HA 0.132 4.482 4.350 0.000 0.000 0.195 25 E C 1.517 178.115 176.600 -0.003 0.000 1.029 25 E CA 0.747 57.145 56.400 -0.003 0.000 0.865 25 E CB 0.080 29.777 29.700 -0.004 0.000 0.833 25 E HN 0.513 nan 8.360 nan 0.000 0.510 26 A N 0.288 123.106 122.820 -0.003 0.000 2.507 26 A HA 0.535 4.855 4.320 0.000 0.000 0.270 26 A C 1.303 178.886 177.584 -0.002 0.000 1.318 26 A CA 0.436 52.471 52.037 -0.003 0.000 0.924 26 A CB 0.227 19.225 19.000 -0.004 0.000 1.061 26 A HN 0.205 nan 8.150 nan 0.000 0.516 27 A N -0.673 122.146 122.820 -0.002 0.000 1.895 27 A HA 0.234 4.554 4.320 0.000 0.000 0.198 27 A C 1.795 179.378 177.584 -0.001 0.000 1.709 27 A CA 0.238 52.274 52.037 -0.001 0.000 1.194 27 A CB 0.007 19.006 19.000 -0.001 0.000 1.260 27 A HN 0.310 nan 8.150 nan 0.000 0.441 28 R N 0.231 120.731 120.500 -0.001 0.000 2.120 28 R HA -0.066 4.274 4.340 0.000 0.000 0.234 28 R C 2.324 178.623 176.300 -0.001 0.000 1.123 28 R CA 1.648 57.748 56.100 -0.001 0.000 0.975 28 R CB -0.167 30.132 30.300 -0.001 0.000 0.866 28 R HN 0.548 nan 8.270 nan 0.000 0.446 29 R N 0.200 120.699 120.500 -0.001 0.000 2.140 29 R HA 0.063 4.403 4.340 0.000 0.000 0.213 29 R C 1.294 177.593 176.300 -0.001 0.000 1.059 29 R CA 0.978 57.077 56.100 -0.002 0.000 1.000 29 R CB 0.195 30.494 30.300 -0.002 0.000 0.910 29 R HN -0.009 nan 8.270 nan 0.000 0.455 30 S N -0.040 115.659 115.700 -0.002 0.000 2.603 30 S HA 0.184 4.654 4.470 0.000 0.000 0.229 30 S C 0.535 175.135 174.600 -0.001 0.000 0.972 30 S CA 0.482 58.681 58.200 -0.001 0.000 0.935 30 S CB 0.607 63.806 63.200 -0.002 0.000 0.769 30 S HN 0.713 nan 8.310 nan 0.000 0.536 31 G N 0.526 109.325 108.800 -0.001 0.000 2.553 31 G HA2 0.412 4.372 3.960 0.000 0.000 0.106 31 G HA3 0.412 4.372 3.960 0.000 0.000 0.106 31 G C -0.505 174.395 174.900 -0.000 0.000 1.126 31 G CA -0.358 44.742 45.100 -0.001 0.000 1.075 31 G HN 0.430 nan 8.290 nan 0.000 0.472 32 A N -0.185 122.635 122.820 -0.000 0.000 2.325 32 A HA 0.599 4.919 4.320 0.000 0.000 0.260 32 A C 0.779 178.363 177.584 0.000 0.000 1.133 32 A CA 0.638 52.675 52.037 0.000 0.000 0.801 32 A CB -0.255 18.745 19.000 0.000 0.000 1.092 32 A HN 0.710 nan 8.150 nan 0.000 0.504 33 Q N -1.675 118.125 119.800 0.001 0.000 2.308 33 Q HA 0.563 4.903 4.340 0.000 0.000 0.207 33 Q C -0.757 175.243 176.000 0.001 0.000 1.035 33 Q CA -0.490 55.313 55.803 0.001 0.000 1.008 33 Q CB 0.841 29.579 28.738 0.001 0.000 1.168 33 Q HN 0.488 nan 8.270 nan 0.000 0.565 34 V N -0.290 119.625 119.914 0.001 0.000 3.181 34 V HA 0.289 4.409 4.120 0.000 0.000 0.308 34 V C -0.915 175.180 176.094 0.002 0.000 1.214 34 V CA -0.966 61.335 62.300 0.002 0.000 1.053 34 V CB 2.267 34.091 31.823 0.001 0.000 1.069 34 V HN 0.912 nan 8.190 nan 0.000 0.441 35 S N 0.847 116.549 115.700 0.003 0.000 2.422 35 S HA 0.609 5.079 4.470 0.000 0.000 0.298 35 S C 0.426 175.028 174.600 0.004 0.000 1.118 35 S CA -0.049 58.153 58.200 0.003 0.000 1.083 35 S CB 0.793 63.995 63.200 0.004 0.000 0.971 35 S HN 1.595 nan 8.310 nan 0.000 0.478 36 G N 3.787 112.589 108.800 0.003 0.000 2.497 36 G HA2 0.181 4.141 3.960 0.000 0.000 0.228 36 G HA3 0.181 4.141 3.960 0.000 0.000 0.228 36 G C -2.627 172.276 174.900 0.004 0.000 1.190 36 G CA -0.812 44.290 45.100 0.003 0.000 0.857 36 G HN 0.606 nan 8.290 nan 0.000 0.526 37 P HA 0.075 nan 4.420 nan 0.000 0.257 37 P C 0.352 177.656 177.300 0.008 0.000 1.189 37 P CA 0.323 63.426 63.100 0.006 0.000 0.780 37 P CB 0.153 31.856 31.700 0.004 0.000 0.772 38 I N 3.132 123.708 120.570 0.010 0.000 2.312 38 I HA 0.461 4.631 4.170 0.000 0.000 0.291 38 I C -2.346 173.780 176.117 0.015 0.000 1.031 38 I CA -3.037 58.270 61.300 0.011 0.000 1.293 38 I CB 1.431 39.438 38.000 0.012 0.000 1.403 38 I HN 0.119 nan 8.210 nan 0.000 0.484 39 P HA 0.213 nan 4.420 nan 0.000 0.280 39 P C -0.551 176.764 177.300 0.025 0.000 1.300 39 P CA -0.122 62.989 63.100 0.018 0.000 0.785 39 P CB 1.355 33.062 31.700 0.011 0.000 0.874 40 L N 6.727 127.971 121.223 0.036 0.000 2.397 40 L HA 0.264 4.604 4.340 0.000 0.000 0.271 40 L C -1.494 175.406 176.870 0.050 0.000 1.148 40 L CA -2.103 52.761 54.840 0.040 0.000 0.825 40 L CB 0.874 42.961 42.059 0.047 0.000 1.117 40 L HN 0.234 nan 8.230 nan 0.000 0.456 41 P HA -0.016 nan 4.420 nan 0.000 0.263 41 P C -0.430 176.906 177.300 0.060 0.000 1.195 41 P CA -0.151 62.974 63.100 0.041 0.000 0.762 41 P CB 0.206 31.922 31.700 0.028 0.000 0.799 42 T N 4.636 119.236 114.554 0.077 0.000 2.939 42 T HA 0.025 4.375 4.350 0.000 0.000 0.319 42 T C 0.934 175.662 174.700 0.046 0.000 1.082 42 T CA 0.018 62.178 62.100 0.100 0.000 1.133 42 T CB 0.060 68.998 68.868 0.117 0.000 1.019 42 T HN 0.257 nan 8.240 nan 0.000 0.548 43 R N 2.772 123.289 120.500 0.028 0.000 2.937 43 R HA 0.303 4.643 4.340 0.000 0.000 0.264 43 R C -0.546 175.741 176.300 -0.022 0.000 1.334 43 R CA -0.388 55.717 56.100 0.008 0.000 1.516 43 R CB -0.241 30.072 30.300 0.022 0.000 1.187 43 R HN 0.396 nan 8.270 nan 0.000 0.609 44 V N 2.066 121.965 119.914 -0.025 0.000 2.872 44 V HA 0.129 4.249 4.120 0.000 0.000 0.307 44 V C 0.910 176.989 176.094 -0.025 0.000 1.072 44 V CA 0.185 62.461 62.300 -0.040 0.000 1.148 44 V CB 0.636 32.441 31.823 -0.031 0.000 0.954 44 V HN 0.440 nan 8.190 nan 0.000 0.490 45 R N 2.628 123.123 120.500 -0.009 0.000 2.500 45 R HA 0.501 4.841 4.340 0.000 0.000 0.299 45 R C -0.906 175.471 176.300 0.127 0.000 1.038 45 R CA -0.867 55.260 56.100 0.046 0.000 0.903 45 R CB 1.100 31.468 30.300 0.114 0.000 1.177 45 R HN 0.664 nan 8.270 nan 0.000 0.455 46 R N 2.432 122.944 120.500 0.020 0.000 2.457 46 R HA 0.418 4.758 4.340 0.000 0.000 0.284 46 R C -1.093 175.195 176.300 -0.020 0.000 1.024 46 R CA 0.050 56.172 56.100 0.037 0.000 1.025 46 R CB 0.593 30.845 30.300 -0.081 0.000 1.063 46 R HN 0.348 nan 8.270 nan 0.000 0.493 47 F N 0.141 120.066 119.950 -0.041 0.000 2.716 47 F HA 0.305 4.832 4.527 0.000 0.000 0.354 47 F C -0.138 175.659 175.800 -0.005 0.000 1.168 47 F CA -0.453 57.549 58.000 0.004 0.000 1.045 47 F CB 1.964 41.005 39.000 0.069 0.000 1.311 47 F HN 0.263 nan 8.300 nan 0.000 0.477 48 T N 3.261 117.879 114.554 0.106 0.000 2.875 48 T HA 0.711 5.061 4.350 0.000 0.000 0.284 48 T C -1.058 173.660 174.700 0.030 0.000 0.995 48 T CA -0.444 61.730 62.100 0.124 0.000 1.060 48 T CB 1.622 70.573 68.868 0.138 0.000 0.967 48 T HN 0.421 nan 8.240 nan 0.000 0.476 49 V N 4.877 124.768 119.914 -0.039 0.000 3.147 49 V HA 0.504 4.624 4.120 0.000 0.000 0.299 49 V C -1.489 174.559 176.094 -0.077 0.000 1.302 49 V CA -1.240 61.034 62.300 -0.044 0.000 1.015 49 V CB 2.029 33.840 31.823 -0.020 0.000 1.086 49 V HN 0.831 nan 8.190 nan 0.000 0.437 50 I N 3.948 124.495 120.570 -0.038 0.000 2.396 50 I HA 0.465 4.635 4.170 0.000 0.000 0.289 50 I C 1.339 177.457 176.117 0.002 0.000 1.056 50 I CA -0.035 61.250 61.300 -0.025 0.000 1.365 50 I CB 0.325 38.324 38.000 -0.003 0.000 1.407 50 I HN 0.796 nan 8.210 nan 0.000 0.509 51 R N 4.987 125.483 120.500 -0.007 0.000 2.410 51 R HA -0.144 4.196 4.340 0.000 0.000 0.207 51 R C 1.294 177.632 176.300 0.065 0.000 1.020 51 R CA 1.589 57.698 56.100 0.015 0.000 0.796 51 R CB -1.208 29.090 30.300 -0.002 0.000 0.771 51 R HN 0.890 nan 8.270 nan 0.000 0.435 52 G N 1.241 110.102 108.800 0.101 0.000 2.902 52 G HA2 -0.060 3.900 3.960 0.000 0.000 0.240 52 G HA3 -0.060 3.900 3.960 0.000 0.000 0.240 52 G C -1.446 173.560 174.900 0.176 0.000 1.244 52 G CA -0.510 44.695 45.100 0.174 0.000 0.862 52 G HN 0.366 nan 8.290 nan 0.000 0.603 53 P HA 0.154 nan 4.420 nan 0.000 0.261 53 P C 0.482 177.936 177.300 0.256 0.000 1.268 53 P CA 0.313 63.515 63.100 0.170 0.000 0.833 53 P CB 0.375 32.152 31.700 0.128 0.000 1.231 54 F N 1.156 121.124 119.950 0.031 0.000 2.223 54 F HA 0.472 4.999 4.527 0.000 0.000 0.229 54 F C -0.071 175.647 175.800 -0.137 0.000 1.066 54 F CA 0.201 58.170 58.000 -0.052 0.000 1.199 54 F CB 0.354 39.315 39.000 -0.065 0.000 1.539 54 F HN -0.429 nan 8.300 nan 0.000 0.554 55 K N 0.443 120.608 120.400 -0.391 0.000 2.716 55 K HA 0.281 4.601 4.320 0.000 0.000 0.249 55 K C -1.522 174.637 176.600 -0.736 0.000 1.004 55 K CA -0.225 55.742 56.287 -0.533 0.000 0.968 55 K CB 0.683 32.813 32.500 -0.616 0.000 1.214 55 K HN 0.360 nan 8.250 nan 0.000 0.476 56 H N 1.372 120.424 119.070 -0.030 0.000 3.411 56 H HA 0.010 4.566 4.556 0.000 0.000 0.232 56 H C 0.796 176.104 175.328 -0.034 0.000 1.322 56 H CA -0.370 55.668 56.048 -0.016 0.000 1.077 56 H CB 0.875 30.642 29.762 0.007 0.000 2.741 56 H HN 0.381 nan 8.280 nan 0.000 0.596 57 K N 1.222 121.616 120.400 -0.009 0.000 2.270 57 K HA -0.225 4.095 4.320 0.000 0.000 0.208 57 K C 0.368 176.959 176.600 -0.014 0.000 1.041 57 K CA 2.049 58.320 56.287 -0.026 0.000 0.935 57 K CB 0.227 32.695 32.500 -0.054 0.000 0.731 57 K HN 0.370 nan 8.250 nan 0.000 0.482 58 D N -1.114 119.286 120.400 0.001 0.000 2.406 58 D HA 0.013 4.653 4.640 0.000 0.000 0.288 58 D C -0.430 175.860 176.300 -0.017 0.000 1.186 58 D CA 0.098 54.089 54.000 -0.015 0.000 1.098 58 D CB -0.393 40.400 40.800 -0.011 0.000 1.160 58 D HN 0.080 nan 8.370 nan 0.000 0.561 59 S N -0.012 115.670 115.700 -0.031 0.000 4.285 59 S HA -0.218 4.252 4.470 0.000 0.000 0.181 59 S C 0.181 174.748 174.600 -0.054 0.000 0.439 59 S CA 0.672 58.845 58.200 -0.045 0.000 1.314 59 S CB -0.730 62.451 63.200 -0.031 0.000 1.972 59 S HN 0.410 nan 8.310 nan 0.000 0.313 60 R N 2.609 123.050 120.500 -0.099 0.000 3.212 60 R HA 0.770 5.110 4.340 0.000 0.000 0.240 60 R C -0.587 175.609 176.300 -0.174 0.000 1.470 60 R CA -1.235 54.795 56.100 -0.116 0.000 1.041 60 R CB 0.766 30.994 30.300 -0.120 0.000 1.494 60 R HN 0.454 nan 8.270 nan 0.000 0.502 61 E N 0.399 120.474 120.200 -0.208 0.000 2.308 61 E HA 0.290 4.640 4.350 0.000 0.000 0.275 61 E C -1.751 174.632 176.600 -0.362 0.000 0.890 61 E CA -0.777 55.470 56.400 -0.255 0.000 0.754 61 E CB 1.966 31.557 29.700 -0.181 0.000 1.207 61 E HN 0.771 nan 8.360 nan 0.000 0.426 62 H N 1.518 120.322 119.070 -0.443 0.000 2.930 62 H HA 0.560 5.116 4.556 0.000 0.000 0.371 62 H C -1.269 173.801 175.328 -0.431 0.000 1.169 62 H CA -1.033 54.717 56.048 -0.496 0.000 1.157 62 H CB 0.956 30.605 29.762 -0.188 0.000 1.789 62 H HN 0.151 nan 8.280 nan 0.000 0.547 63 F N 0.278 120.316 119.950 0.148 0.000 2.585 63 F HA 0.446 4.973 4.527 0.000 0.000 0.350 63 F C 0.227 176.043 175.800 0.027 0.000 1.074 63 F CA -1.028 56.992 58.000 0.033 0.000 1.032 63 F CB 1.503 40.494 39.000 -0.016 0.000 1.330 63 F HN 0.783 nan 8.300 nan 0.000 0.495 64 E N -0.116 120.200 120.200 0.192 0.000 2.433 64 E HA 0.658 5.008 4.350 0.000 0.000 0.278 64 E C -2.124 174.446 176.600 -0.050 0.000 0.976 64 E CA -1.112 55.345 56.400 0.094 0.000 0.793 64 E CB 2.578 32.286 29.700 0.014 0.000 1.311 64 E HN 0.448 nan 8.360 nan 0.000 0.460 65 L N 1.456 122.625 121.223 -0.091 0.000 2.388 65 L HA 0.406 4.746 4.340 0.000 0.000 0.267 65 L C -0.988 175.689 176.870 -0.322 0.000 0.995 65 L CA -0.339 54.313 54.840 -0.312 0.000 0.864 65 L CB 1.091 42.929 42.059 -0.368 0.000 1.216 65 L HN 0.542 nan 8.230 nan 0.000 0.430 66 R N 3.016 123.309 120.500 -0.346 0.000 2.419 66 R HA 0.290 4.630 4.340 0.000 0.000 0.305 66 R C -0.294 175.697 176.300 -0.515 0.000 1.242 66 R CA -0.163 55.739 56.100 -0.330 0.000 1.105 66 R CB 0.259 30.422 30.300 -0.227 0.000 1.116 66 R HN 0.525 nan 8.270 nan 0.000 0.523 67 T N 4.376 118.748 114.554 -0.302 0.000 3.766 67 T HA 0.067 4.417 4.350 0.000 0.000 0.327 67 T C -0.348 174.322 174.700 -0.050 0.000 1.595 67 T CA -0.592 61.456 62.100 -0.086 0.000 1.204 67 T CB -0.555 68.374 68.868 0.103 0.000 1.245 67 T HN 0.490 nan 8.240 nan 0.000 0.875 68 H N 0.600 119.737 119.070 0.111 0.000 2.652 68 H HA 0.496 5.052 4.556 0.000 0.000 0.349 68 H C 0.375 175.753 175.328 0.084 0.000 1.099 68 H CA -0.982 55.112 56.048 0.076 0.000 1.417 68 H CB 0.417 30.211 29.762 0.053 0.000 1.457 68 H HN 0.151 nan 8.280 nan 0.000 0.568 69 N N 2.001 120.827 118.700 0.210 0.000 2.671 69 N HA 0.600 5.340 4.740 0.000 0.000 0.303 69 N C -0.296 175.273 175.510 0.099 0.000 1.277 69 N CA -0.817 52.316 53.050 0.138 0.000 0.933 69 N CB 1.539 40.081 38.487 0.091 0.000 1.190 69 N HN 0.568 nan 8.380 nan 0.000 0.600 70 R N -0.796 119.745 120.500 0.068 0.000 2.690 70 R HA 0.513 4.853 4.340 0.000 0.000 0.269 70 R C -1.772 174.548 176.300 0.034 0.000 1.037 70 R CA -0.727 55.399 56.100 0.043 0.000 0.877 70 R CB 1.662 31.984 30.300 0.036 0.000 1.255 70 R HN 0.418 nan 8.270 nan 0.000 0.467 71 L N 0.853 122.090 121.223 0.024 0.000 2.466 71 L HA 0.727 5.067 4.340 0.000 0.000 0.258 71 L C -1.775 175.104 176.870 0.014 0.000 0.973 71 L CA -0.579 54.273 54.840 0.019 0.000 0.826 71 L CB 2.631 44.702 42.059 0.020 0.000 1.372 71 L HN 0.429 nan 8.230 nan 0.000 0.409 72 V N 1.804 121.725 119.914 0.011 0.000 3.120 72 V HA 0.648 4.768 4.120 0.000 0.000 0.303 72 V C -1.694 174.405 176.094 0.007 0.000 1.238 72 V CA -0.725 61.580 62.300 0.008 0.000 1.008 72 V CB 2.410 34.237 31.823 0.007 0.000 1.064 72 V HN 0.717 nan 8.190 nan 0.000 0.434 73 D N 2.449 122.852 120.400 0.006 0.000 2.787 73 D HA 0.536 5.176 4.640 0.000 0.000 0.246 73 D C -0.518 175.784 176.300 0.004 0.000 1.150 73 D CA -0.203 53.800 54.000 0.005 0.000 0.864 73 D CB 2.302 43.105 40.800 0.005 0.000 1.481 73 D HN 0.648 nan 8.370 nan 0.000 0.509 74 I N 0.786 121.358 120.570 0.003 0.000 2.325 74 I HA 0.315 4.485 4.170 0.000 0.000 0.291 74 I C 1.804 177.922 176.117 0.002 0.000 1.019 74 I CA -0.717 60.584 61.300 0.002 0.000 1.302 74 I CB 0.946 38.947 38.000 0.002 0.000 1.401 74 I HN 0.418 nan 8.210 nan 0.000 0.485 75 I N 2.749 123.321 120.570 0.002 0.000 2.286 75 I HA -0.026 4.144 4.170 0.000 0.000 0.248 75 I C 0.403 176.521 176.117 0.002 0.000 1.115 75 I CA 1.358 62.660 61.300 0.002 0.000 1.392 75 I CB -0.152 37.849 38.000 0.002 0.000 1.065 75 I HN 0.770 nan 8.210 nan 0.000 0.418 76 N N 1.558 120.259 118.700 0.001 0.000 2.549 76 N HA 0.384 5.124 4.740 0.000 0.000 0.290 76 N C -2.943 172.568 175.510 0.001 0.000 1.122 76 N CA -1.985 51.065 53.050 0.001 0.000 0.885 76 N CB 1.858 40.346 38.487 0.001 0.000 1.455 76 N HN -0.023 nan 8.380 nan 0.000 0.521 77 P HA 0.154 nan 4.420 nan 0.000 0.277 77 P C -0.981 176.319 177.300 0.000 0.000 1.354 77 P CA -0.132 62.968 63.100 0.000 0.000 0.891 77 P CB 0.172 31.872 31.700 0.001 0.000 1.058 78 N N 3.499 122.199 118.700 -0.000 0.000 2.530 78 N HA 0.131 4.871 4.740 0.000 0.000 0.277 78 N C 1.265 176.775 175.510 -0.001 0.000 1.168 78 N CA -0.608 52.441 53.050 -0.000 0.000 0.979 78 N CB 1.093 39.580 38.487 -0.000 0.000 1.141 78 N HN 0.189 nan 8.380 nan 0.000 0.459 79 R N 1.352 121.852 120.500 -0.001 0.000 2.357 79 R HA -0.049 4.291 4.340 0.000 0.000 0.202 79 R C 1.299 177.598 176.300 -0.001 0.000 1.047 79 R CA 0.593 56.693 56.100 -0.001 0.000 1.034 79 R CB -0.194 30.105 30.300 -0.001 0.000 0.875 79 R HN 0.603 nan 8.270 nan 0.000 0.473 80 K N -0.366 120.033 120.400 -0.001 0.000 2.356 80 K HA 0.048 4.368 4.320 0.000 0.000 0.195 80 K C 0.962 177.561 176.600 -0.002 0.000 1.037 80 K CA 0.639 56.925 56.287 -0.001 0.000 1.014 80 K CB 0.543 33.043 32.500 -0.001 0.000 0.815 80 K HN -0.059 nan 8.250 nan 0.000 0.507 81 T N 1.276 115.829 114.554 -0.001 0.000 2.901 81 T HA 0.062 4.412 4.350 0.000 0.000 0.252 81 T C 1.199 175.898 174.700 -0.001 0.000 1.035 81 T CA 0.391 62.490 62.100 -0.001 0.000 1.142 81 T CB 0.151 69.019 68.868 -0.001 0.000 0.869 81 T HN 0.072 nan 8.240 nan 0.000 0.442 82 I N 2.312 122.881 120.570 -0.001 0.000 3.551 82 I HA 0.138 4.308 4.170 0.000 0.000 0.307 82 I C 1.760 177.876 176.117 -0.002 0.000 1.215 82 I CA 0.667 61.966 61.300 -0.001 0.000 1.195 82 I CB -1.409 36.591 38.000 -0.001 0.000 0.998 82 I HN 0.436 nan 8.210 nan 0.000 0.510 83 E N 0.982 121.181 120.200 -0.002 0.000 2.280 83 E HA -0.054 4.296 4.350 0.000 0.000 0.197 83 E C 1.602 178.201 176.600 -0.003 0.000 0.913 83 E CA 0.215 56.614 56.400 -0.002 0.000 0.995 83 E CB 0.300 29.999 29.700 -0.002 0.000 0.991 83 E HN 0.451 nan 8.360 nan 0.000 0.484 84 Q N 0.449 120.247 119.800 -0.003 0.000 2.123 84 Q HA 0.082 4.422 4.340 0.000 0.000 0.196 84 Q C 2.320 178.318 176.000 -0.004 0.000 0.958 84 Q CA 0.961 56.762 55.803 -0.003 0.000 0.841 84 Q CB 0.262 28.998 28.738 -0.003 0.000 0.915 84 Q HN 0.284 nan 8.270 nan 0.000 0.455 85 L N -0.242 120.979 121.223 -0.003 0.000 2.270 85 L HA 0.059 4.399 4.340 0.000 0.000 0.210 85 L C 2.159 179.027 176.870 -0.003 0.000 1.104 85 L CA 0.449 55.287 54.840 -0.003 0.000 0.804 85 L CB -0.119 41.939 42.059 -0.002 0.000 0.937 85 L HN 0.287 nan 8.230 nan 0.000 0.450 86 M N -0.039 119.560 119.600 -0.003 0.000 2.682 86 M HA -0.055 4.425 4.480 0.000 0.000 0.235 86 M C 1.190 177.488 176.300 -0.004 0.000 1.114 86 M CA 1.089 56.388 55.300 -0.003 0.000 1.053 86 M CB -0.232 32.367 32.600 -0.002 0.000 1.599 86 M HN 0.348 nan 8.290 nan 0.000 0.520 87 T N -3.557 110.994 114.554 -0.004 0.000 3.602 87 T HA 0.170 4.520 4.350 0.000 0.000 0.287 87 T C 0.052 174.748 174.700 -0.006 0.000 0.967 87 T CA -0.442 61.656 62.100 -0.005 0.000 1.111 87 T CB -0.354 68.512 68.868 -0.004 0.000 1.156 87 T HN 0.170 nan 8.240 nan 0.000 0.470 88 L N 4.074 125.294 121.223 -0.005 0.000 2.584 88 L HA 0.382 4.722 4.340 0.000 0.000 0.272 88 L C -1.319 175.547 176.870 -0.007 0.000 1.195 88 L CA 0.447 55.283 54.840 -0.006 0.000 0.920 88 L CB -0.401 41.654 42.059 -0.006 0.000 1.173 88 L HN 0.325 nan 8.230 nan 0.000 0.489 89 D N 5.587 125.982 120.400 -0.008 0.000 2.879 89 D HA 0.336 4.976 4.640 0.000 0.000 0.236 89 D C -0.437 175.856 176.300 -0.011 0.000 1.171 89 D CA -0.262 53.732 54.000 -0.010 0.000 0.868 89 D CB 2.333 43.127 40.800 -0.011 0.000 1.598 89 D HN 0.480 nan 8.370 nan 0.000 0.497 90 L N 2.055 123.270 121.223 -0.012 0.000 3.483 90 L HA 0.253 4.593 4.340 0.000 0.000 0.327 90 L C -2.575 174.286 176.870 -0.016 0.000 1.318 90 L CA -0.648 54.184 54.840 -0.014 0.000 0.979 90 L CB 0.588 42.639 42.059 -0.013 0.000 1.404 90 L HN 0.185 nan 8.230 nan 0.000 0.615 91 P HA 0.345 nan 4.420 nan 0.000 0.301 91 P C 0.060 177.344 177.300 -0.026 0.000 1.338 91 P CA -0.211 62.876 63.100 -0.021 0.000 0.834 91 P CB 2.136 33.824 31.700 -0.021 0.000 0.967 92 T N 0.934 115.472 114.554 -0.028 0.000 3.033 92 T HA 0.194 4.544 4.350 0.000 0.000 0.248 92 T C 1.240 175.912 174.700 -0.047 0.000 1.040 92 T CA 1.294 63.375 62.100 -0.032 0.000 1.133 92 T CB -0.327 68.526 68.868 -0.025 0.000 0.895 92 T HN 0.523 nan 8.240 nan 0.000 0.465 93 G N 0.806 109.577 108.800 -0.050 0.000 3.979 93 G HA2 0.464 4.424 3.960 0.000 0.000 0.287 93 G HA3 0.464 4.424 3.960 0.000 0.000 0.287 93 G C -0.374 174.473 174.900 -0.090 0.000 1.011 93 G CA -0.090 44.960 45.100 -0.083 0.000 0.818 93 G HN 0.390 nan 8.290 nan 0.000 0.470 94 V N 0.788 120.668 119.914 -0.056 0.000 2.472 94 V HA 0.510 4.630 4.120 0.000 0.000 0.290 94 V C -0.243 175.824 176.094 -0.045 0.000 1.037 94 V CA -0.798 61.481 62.300 -0.036 0.000 0.908 94 V CB 1.758 33.574 31.823 -0.012 0.000 0.985 94 V HN 0.239 nan 8.190 nan 0.000 0.454 95 E N 4.383 124.559 120.200 -0.040 0.000 2.227 95 E HA 0.678 5.028 4.350 0.000 0.000 0.268 95 E C -0.966 175.626 176.600 -0.013 0.000 0.990 95 E CA -0.573 55.805 56.400 -0.037 0.000 0.856 95 E CB 1.385 31.057 29.700 -0.046 0.000 1.159 95 E HN 0.570 nan 8.360 nan 0.000 0.401 96 I N 0.075 120.638 120.570 -0.012 0.000 2.607 96 I HA 0.571 4.741 4.170 0.000 0.000 0.290 96 I C -1.091 175.025 176.117 -0.002 0.000 1.129 96 I CA -0.738 60.560 61.300 -0.004 0.000 1.042 96 I CB 1.761 39.758 38.000 -0.005 0.000 1.242 96 I HN 0.380 nan 8.210 nan 0.000 0.421 97 E N 5.475 125.677 120.200 0.003 0.000 2.244 97 E HA 0.589 4.939 4.350 0.000 0.000 0.260 97 E C -1.470 175.133 176.600 0.005 0.000 0.884 97 E CA -0.562 55.841 56.400 0.004 0.000 0.777 97 E CB 3.085 32.790 29.700 0.008 0.000 1.197 97 E HN 0.567 nan 8.360 nan 0.000 0.416 98 I N 3.422 123.994 120.570 0.003 0.000 2.436 98 I HA 0.308 4.478 4.170 0.000 0.000 0.289 98 I C -0.045 176.074 176.117 0.003 0.000 1.010 98 I CA -0.390 60.912 61.300 0.003 0.000 1.098 98 I CB 1.077 39.078 38.000 0.002 0.000 1.266 98 I HN 0.171 nan 8.210 nan 0.000 0.434 99 K N 3.213 123.615 120.400 0.004 0.000 2.175 99 K HA 0.802 5.122 4.320 0.000 0.000 0.257 99 K C -0.784 175.819 176.600 0.004 0.000 1.026 99 K CA -0.825 55.465 56.287 0.004 0.000 0.866 99 K CB 1.661 34.164 32.500 0.005 0.000 1.474 99 K HN 0.487 nan 8.250 nan 0.000 0.442 100 T N 0.000 114.556 114.554 0.004 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.102 62.100 0.004 0.000 1.349 100 T CB 0.000 68.870 68.868 0.003 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658