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_A DATA FIRST_RESID 4 DATA SEQUENCE PHLSSGEVAS VLPLGKQLTQ TPSAALFKEH RLEVXRXVLP AGKQVGSHSV DATA SEQUENCE AGPSTIQCLE GEVEIGVDGA QRRLHQGDLL YLGAGAAHDV NAITNTSLLV DATA SEQUENCE TVVLV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.435 177.300 0.225 0.000 1.155 4 P CA 0.000 63.174 63.100 0.123 0.000 0.800 4 P CB 0.000 31.748 31.700 0.080 0.000 0.726 5 H N 0.823 119.929 119.070 0.060 0.000 2.929 5 H HA 0.172 4.728 4.556 0.000 0.000 0.358 5 H C 1.047 176.430 175.328 0.092 0.000 1.111 5 H CA 0.198 56.304 56.048 0.097 0.000 1.409 5 H CB 0.577 30.409 29.762 0.117 0.000 1.373 5 H HN 0.278 nan 8.280 nan 0.000 0.610 6 L N 1.616 122.979 121.223 0.232 0.000 2.416 6 L HA 0.126 4.466 4.340 0.000 0.000 0.272 6 L C 0.740 177.638 176.870 0.046 0.000 1.161 6 L CA 0.048 54.954 54.840 0.110 0.000 0.845 6 L CB 0.484 42.587 42.059 0.073 0.000 1.119 6 L HN 0.509 nan 8.230 nan 0.000 0.464 7 S N 0.757 116.454 115.700 -0.005 0.000 2.745 7 S HA 0.225 4.695 4.470 0.000 0.000 0.292 7 S C -0.088 174.448 174.600 -0.107 0.000 1.133 7 S CA -0.627 57.547 58.200 -0.045 0.000 0.998 7 S CB 1.756 64.948 63.200 -0.014 0.000 1.087 7 S HN 0.663 nan 8.310 nan 0.000 0.551 8 S N 0.207 115.840 115.700 -0.112 0.000 2.546 8 S HA 0.374 4.844 4.470 0.000 0.000 0.290 8 S C 1.306 175.856 174.600 -0.082 0.000 1.290 8 S CA 0.922 59.049 58.200 -0.121 0.000 1.069 8 S CB -0.655 62.492 63.200 -0.089 0.000 0.846 8 S HN 1.363 nan 8.310 nan 0.000 0.495 9 G N 3.532 112.280 108.800 -0.085 0.000 2.176 9 G HA2 -0.192 3.768 3.960 0.000 0.000 0.253 9 G HA3 -0.192 3.768 3.960 0.000 0.000 0.253 9 G C -0.158 174.716 174.900 -0.042 0.000 0.979 9 G CA 0.342 45.410 45.100 -0.054 0.000 0.641 9 G HN 0.695 nan 8.290 nan 0.000 0.530 10 E N -0.604 119.566 120.200 -0.051 0.000 2.250 10 E HA 0.635 4.985 4.350 0.000 0.000 0.269 10 E C -0.353 176.238 176.600 -0.014 0.000 1.018 10 E CA -0.790 55.596 56.400 -0.024 0.000 0.873 10 E CB 2.433 32.126 29.700 -0.011 0.000 1.134 10 E HN 0.119 nan 8.360 nan 0.000 0.403 11 V N 0.981 120.899 119.914 0.007 0.000 2.680 11 V HA 0.671 4.791 4.120 0.000 0.000 0.309 11 V C -0.586 175.528 176.094 0.033 0.000 1.052 11 V CA -0.707 61.605 62.300 0.019 0.000 0.908 11 V CB 1.641 33.472 31.823 0.013 0.000 1.001 11 V HN 0.778 nan 8.190 nan 0.000 0.431 12 A N 2.436 125.282 122.820 0.045 0.000 2.386 12 A HA 0.795 5.115 4.320 0.000 0.000 0.311 12 A C -0.269 177.335 177.584 0.034 0.000 1.068 12 A CA -0.532 51.532 52.037 0.044 0.000 0.743 12 A CB 1.862 20.897 19.000 0.058 0.000 1.258 12 A HN 0.755 nan 8.150 nan 0.000 0.429 13 S N 0.567 116.283 115.700 0.026 0.000 2.489 13 S HA 0.368 4.838 4.470 0.000 0.000 0.277 13 S C 0.509 175.120 174.600 0.018 0.000 1.230 13 S CA 0.089 58.301 58.200 0.020 0.000 1.053 13 S CB 0.430 63.640 63.200 0.016 0.000 0.955 13 S HN 1.709 nan 8.310 nan 0.000 0.488 14 V N 4.644 124.568 119.914 0.017 0.000 3.043 14 V HA 0.475 4.595 4.120 0.000 0.000 0.357 14 V C 0.229 176.330 176.094 0.011 0.000 1.372 14 V CA -0.420 61.888 62.300 0.012 0.000 1.214 14 V CB -0.924 30.907 31.823 0.013 0.000 1.224 14 V HN 0.702 nan 8.190 nan 0.000 0.507 15 L N 1.430 122.660 121.223 0.011 0.000 2.482 15 L HA 0.300 4.640 4.340 0.000 0.000 0.273 15 L C -1.779 175.096 176.870 0.008 0.000 1.228 15 L CA -1.276 53.570 54.840 0.010 0.000 0.827 15 L CB 0.059 42.124 42.059 0.010 0.000 1.099 15 L HN 0.171 nan 8.230 nan 0.000 0.494 16 P HA -0.019 nan 4.420 nan 0.000 0.264 16 P C 0.477 177.781 177.300 0.006 0.000 1.183 16 P CA 0.202 63.306 63.100 0.008 0.000 0.763 16 P CB 0.485 32.190 31.700 0.009 0.000 0.807 17 L N 2.242 123.468 121.223 0.005 0.000 2.217 17 L HA -0.021 4.319 4.340 0.000 0.000 0.211 17 L C 1.896 178.769 176.870 0.005 0.000 1.107 17 L CA 1.348 56.191 54.840 0.005 0.000 0.783 17 L CB -1.055 41.006 42.059 0.003 0.000 0.919 17 L HN 0.742 nan 8.230 nan 0.000 0.442 18 G N 1.548 110.351 108.800 0.005 0.000 2.622 18 G HA2 -0.466 3.494 3.960 0.000 0.000 0.307 18 G HA3 -0.466 3.494 3.960 0.000 0.000 0.307 18 G C 0.929 175.831 174.900 0.004 0.000 1.226 18 G CA 0.740 45.843 45.100 0.005 0.000 0.997 18 G HN 0.471 nan 8.290 nan 0.000 0.551 19 K N 0.276 120.679 120.400 0.004 0.000 2.280 19 K HA -0.027 4.293 4.320 0.000 0.000 0.202 19 K C 2.085 178.686 176.600 0.003 0.000 1.047 19 K CA 2.079 58.368 56.287 0.003 0.000 0.942 19 K CB -0.067 32.435 32.500 0.004 0.000 0.739 19 K HN 0.423 nan 8.250 nan 0.000 0.457 20 Q N 1.039 120.841 119.800 0.003 0.000 2.444 20 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 20 Q C 1.715 177.716 176.000 0.003 0.000 0.948 20 Q CA 0.190 55.995 55.803 0.003 0.000 0.946 20 Q CB 0.051 28.791 28.738 0.004 0.000 1.027 20 Q HN 0.371 nan 8.270 nan 0.000 0.513 21 L N 0.351 121.575 121.223 0.002 0.000 1.989 21 L HA -0.240 4.100 4.340 0.000 0.000 0.211 21 L C 1.952 178.822 176.870 -0.000 0.000 1.071 21 L CA 2.043 56.883 54.840 0.000 0.000 0.749 21 L CB -0.509 41.550 42.059 -0.000 0.000 0.890 21 L HN 0.391 nan 8.230 nan 0.000 0.431 22 T N -3.553 111.000 114.554 -0.000 0.000 3.098 22 T HA -0.145 4.205 4.350 0.000 0.000 0.266 22 T C 1.438 176.137 174.700 -0.000 0.000 1.145 22 T CA 1.049 63.148 62.100 -0.001 0.000 1.092 22 T CB -0.218 68.649 68.868 -0.001 0.000 0.908 22 T HN 0.572 nan 8.240 nan 0.000 0.526 23 Q N 0.583 120.383 119.800 0.001 0.000 2.282 23 Q HA 0.170 4.510 4.340 0.000 0.000 0.206 23 Q C -0.158 175.843 176.000 0.002 0.000 0.878 23 Q CA 0.156 55.961 55.803 0.002 0.000 0.944 23 Q CB 0.717 29.457 28.738 0.003 0.000 1.100 23 Q HN 0.386 nan 8.270 nan 0.000 0.509 24 T N 3.520 118.075 114.554 0.002 0.000 2.772 24 T HA 0.332 4.682 4.350 0.000 0.000 0.288 24 T C -2.413 172.287 174.700 0.000 0.000 0.994 24 T CA -1.429 60.672 62.100 0.002 0.000 0.951 24 T CB 1.450 70.319 68.868 0.002 0.000 0.933 24 T HN 0.004 nan 8.240 nan 0.000 0.447 25 P HA 0.290 nan 4.420 nan 0.000 0.276 25 P C -0.307 176.991 177.300 -0.003 0.000 1.252 25 P CA -0.564 62.536 63.100 -0.001 0.000 0.802 25 P CB 0.594 32.296 31.700 0.003 0.000 1.035 26 S N -0.112 115.583 115.700 -0.007 0.000 2.560 26 S HA 0.443 4.913 4.470 0.000 0.000 0.284 26 S C 0.284 174.876 174.600 -0.013 0.000 1.327 26 S CA 0.208 58.400 58.200 -0.014 0.000 1.055 26 S CB -0.213 62.977 63.200 -0.017 0.000 0.868 26 S HN 0.745 nan 8.310 nan 0.000 0.506 27 A N 1.487 124.291 122.820 -0.027 0.000 2.594 27 A HA 0.774 5.094 4.320 0.000 0.000 0.295 27 A C -0.698 176.833 177.584 -0.089 0.000 1.071 27 A CA -0.600 51.417 52.037 -0.032 0.000 0.685 27 A CB 0.991 19.983 19.000 -0.013 0.000 1.285 27 A HN 1.021 nan 8.150 nan 0.000 0.405 28 A N 0.863 123.599 122.820 -0.141 0.000 2.366 28 A HA 0.571 4.891 4.320 0.000 0.000 0.272 28 A C 0.788 178.120 177.584 -0.421 0.000 1.135 28 A CA -0.428 51.430 52.037 -0.298 0.000 0.804 28 A CB -0.173 18.628 19.000 -0.332 0.000 1.064 28 A HN 0.927 nan 8.150 nan 0.000 0.499 29 L N 1.378 122.407 121.223 -0.323 0.000 2.095 29 L HA 0.165 4.505 4.340 0.000 0.000 0.204 29 L C 0.382 177.200 176.870 -0.088 0.000 1.080 29 L CA 1.061 55.803 54.840 -0.163 0.000 0.759 29 L CB -0.545 41.490 42.059 -0.041 0.000 0.914 29 L HN 0.862 nan 8.230 nan 0.000 0.439 30 F N -1.753 118.048 119.950 -0.248 0.000 2.719 30 F HA 0.659 5.186 4.527 0.000 0.000 0.309 30 F C -0.984 174.789 175.800 -0.045 0.000 1.138 30 F CA -1.643 56.275 58.000 -0.137 0.000 0.943 30 F CB 1.430 40.428 39.000 -0.003 0.000 1.304 30 F HN -0.352 nan 8.300 nan 0.000 0.445 31 K N 1.899 122.486 120.400 0.311 0.000 2.578 31 K HA 0.538 4.858 4.320 0.000 0.000 0.250 31 K C -1.537 175.246 176.600 0.304 0.000 0.955 31 K CA -0.149 56.265 56.287 0.212 0.000 0.825 31 K CB 1.670 34.284 32.500 0.189 0.000 1.151 31 K HN 0.941 nan 8.250 nan 0.000 0.432 32 E N 1.337 121.711 120.200 0.292 0.000 2.423 32 E HA 0.295 4.645 4.350 0.000 0.000 0.269 32 E C 0.274 176.995 176.600 0.203 0.000 0.948 32 E CA -0.765 55.783 56.400 0.247 0.000 0.802 32 E CB 0.683 30.532 29.700 0.249 0.000 1.339 32 E HN 0.529 nan 8.360 nan 0.000 0.445 33 H N 0.327 119.453 119.070 0.092 0.000 2.357 33 H HA -0.050 4.506 4.556 0.000 0.000 0.296 33 H C 1.042 176.410 175.328 0.066 0.000 1.108 33 H CA 2.439 58.527 56.048 0.066 0.000 1.273 33 H CB 0.364 30.156 29.762 0.049 0.000 1.367 33 H HN 0.435 nan 8.280 nan 0.000 0.498 34 R N -0.982 119.501 120.500 -0.029 0.000 2.397 34 R HA 0.271 4.611 4.340 0.000 0.000 0.241 34 R C -0.808 175.498 176.300 0.011 0.000 0.914 34 R CA -0.097 55.953 56.100 -0.083 0.000 1.071 34 R CB 0.848 31.137 30.300 -0.019 0.000 1.116 34 R HN 0.146 nan 8.270 nan 0.000 0.524 35 L N 0.271 121.540 121.223 0.077 0.000 2.592 35 L HA 0.335 4.675 4.340 0.000 0.000 0.258 35 L C -1.874 175.031 176.870 0.058 0.000 0.926 35 L CA -0.535 54.366 54.840 0.102 0.000 0.885 35 L CB 2.327 44.524 42.059 0.230 0.000 1.380 35 L HN -0.054 nan 8.230 nan 0.000 0.415 36 E N 3.120 123.260 120.200 -0.100 0.000 2.256 36 E HA 0.770 5.120 4.350 0.000 0.000 0.268 36 E C -1.826 174.507 176.600 -0.446 0.000 0.877 36 E CA -0.620 55.617 56.400 -0.272 0.000 0.757 36 E CB 2.101 31.722 29.700 -0.133 0.000 1.183 36 E HN 0.503 nan 8.360 nan 0.000 0.418 42 L N 6.981 128.200 121.223 -0.008 0.000 2.319 42 L HA 0.583 4.923 4.340 0.000 0.000 0.281 42 L C -2.303 174.562 176.870 -0.009 0.000 1.005 42 L CA -1.671 53.164 54.840 -0.008 0.000 0.828 42 L CB 2.715 44.770 42.059 -0.007 0.000 1.227 42 L HN 0.374 nan 8.230 nan 0.000 0.415 43 P HA 0.079 nan 4.420 nan 0.000 0.272 43 P C -0.355 176.940 177.300 -0.009 0.000 1.223 43 P CA -0.410 62.686 63.100 -0.008 0.000 0.784 43 P CB 0.838 32.534 31.700 -0.007 0.000 0.923 44 A N 1.676 124.491 122.820 -0.009 0.000 2.580 44 A HA 0.330 4.650 4.320 0.000 0.000 0.244 44 A C 1.572 179.150 177.584 -0.009 0.000 1.045 44 A CA 1.016 53.047 52.037 -0.010 0.000 0.761 44 A CB -1.707 17.287 19.000 -0.009 0.000 0.962 44 A HN 0.929 nan 8.150 nan 0.000 0.512 45 G N 1.187 109.981 108.800 -0.011 0.000 2.225 45 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 45 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 45 G C 0.427 175.322 174.900 -0.009 0.000 0.988 45 G CA 0.728 45.823 45.100 -0.009 0.000 0.625 45 G HN 1.158 nan 8.290 nan 0.000 0.527 46 K N 1.650 122.045 120.400 -0.009 0.000 2.448 46 K HA 0.480 4.800 4.320 0.000 0.000 0.278 46 K C 0.468 177.063 176.600 -0.008 0.000 1.009 46 K CA 0.431 56.712 56.287 -0.010 0.000 0.995 46 K CB 0.214 32.708 32.500 -0.010 0.000 0.917 46 K HN 0.497 nan 8.250 nan 0.000 0.481 47 Q N 2.192 121.987 119.800 -0.010 0.000 2.365 47 Q HA 0.499 4.839 4.340 0.000 0.000 0.269 47 Q C -1.213 174.779 176.000 -0.014 0.000 1.061 47 Q CA -1.303 54.496 55.803 -0.007 0.000 0.816 47 Q CB 2.388 31.122 28.738 -0.007 0.000 1.325 47 Q HN 0.304 nan 8.270 nan 0.000 0.446 48 V N 1.426 121.337 119.914 -0.006 0.000 2.448 48 V HA 0.492 4.612 4.120 0.000 0.000 0.295 48 V C 0.517 176.612 176.094 0.001 0.000 1.025 48 V CA -0.727 61.555 62.300 -0.030 0.000 0.859 48 V CB 1.439 33.243 31.823 -0.032 0.000 0.988 48 V HN 0.915 nan 8.190 nan 0.000 0.431 49 G N 2.297 111.084 108.800 -0.022 0.000 2.667 49 G HA2 0.265 4.225 3.960 0.000 0.000 0.250 49 G HA3 0.265 4.225 3.960 0.000 0.000 0.250 49 G C 0.313 175.268 174.900 0.092 0.000 1.212 49 G CA -0.161 44.946 45.100 0.011 0.000 0.874 49 G HN 0.733 nan 8.290 nan 0.000 0.561 50 S N 0.793 116.521 115.700 0.045 0.000 2.546 50 S HA 0.293 4.763 4.470 0.000 0.000 0.290 50 S C 0.066 174.690 174.600 0.041 0.000 1.262 50 S CA -0.212 57.990 58.200 0.003 0.000 1.083 50 S CB -0.499 62.688 63.200 -0.022 0.000 0.859 50 S HN 0.909 nan 8.310 nan 0.000 0.495 51 H N 0.825 119.750 119.070 -0.242 0.000 2.948 51 H HA 0.680 5.236 4.556 0.000 0.000 0.315 51 H C -1.525 173.652 175.328 -0.252 0.000 1.360 51 H CA -0.971 54.952 56.048 -0.210 0.000 1.125 51 H CB 0.680 30.324 29.762 -0.196 0.000 1.844 51 H HN 0.472 nan 8.280 nan 0.000 0.529 52 S N 0.116 115.726 115.700 -0.150 0.000 2.579 52 S HA 0.583 5.053 4.470 0.000 0.000 0.272 52 S C -0.271 174.355 174.600 0.043 0.000 1.141 52 S CA -0.310 57.836 58.200 -0.089 0.000 0.843 52 S CB 2.088 65.266 63.200 -0.037 0.000 1.122 52 S HN 0.852 nan 8.310 nan 0.000 0.468 53 V N -1.061 118.894 119.914 0.068 0.000 2.960 53 V HA 0.956 5.076 4.120 0.000 0.000 0.315 53 V C 0.879 176.991 176.094 0.031 0.000 1.087 53 V CA -0.457 61.882 62.300 0.064 0.000 0.982 53 V CB 1.109 32.982 31.823 0.084 0.000 1.039 53 V HN 1.066 nan 8.190 nan 0.000 0.437 54 A N 1.998 124.831 122.820 0.023 0.000 2.014 54 A HA 0.462 4.782 4.320 0.000 0.000 0.218 54 A C 1.298 178.887 177.584 0.009 0.000 1.163 54 A CA 1.184 53.229 52.037 0.012 0.000 0.652 54 A CB -0.854 18.151 19.000 0.009 0.000 0.808 54 A HN 1.567 nan 8.150 nan 0.000 0.449 55 G N -0.755 108.052 108.800 0.012 0.000 2.491 55 G HA2 0.540 4.500 3.960 0.000 0.000 0.327 55 G HA3 0.540 4.500 3.960 0.000 0.000 0.327 55 G C -2.840 172.071 174.900 0.018 0.000 1.189 55 G CA -1.660 43.449 45.100 0.014 0.000 0.956 55 G HN 0.102 nan 8.290 nan 0.000 0.491 56 P HA 0.278 nan 4.420 nan 0.000 0.274 56 P C -0.381 176.953 177.300 0.056 0.000 1.246 56 P CA -0.137 63.002 63.100 0.066 0.000 0.795 56 P CB 1.505 33.308 31.700 0.172 0.000 1.006 57 S N -1.128 114.604 115.700 0.053 0.000 2.596 57 S HA 0.726 5.196 4.470 0.000 0.000 0.270 57 S C -0.800 173.831 174.600 0.052 0.000 1.155 57 S CA -0.644 57.571 58.200 0.025 0.000 0.827 57 S CB 1.296 64.477 63.200 -0.032 0.000 1.130 57 S HN 0.683 nan 8.310 nan 0.000 0.467 58 T N -1.016 113.554 114.554 0.026 0.000 2.900 58 T HA 0.769 5.119 4.350 0.000 0.000 0.295 58 T C -0.842 173.852 174.700 -0.011 0.000 1.044 58 T CA -0.773 61.344 62.100 0.029 0.000 0.995 58 T CB 0.898 69.794 68.868 0.046 0.000 1.072 58 T HN 0.708 nan 8.240 nan 0.000 0.473 59 I N 2.122 122.681 120.570 -0.018 0.000 2.439 59 I HA 0.388 4.558 4.170 0.000 0.000 0.285 59 I C -0.311 175.803 176.117 -0.004 0.000 1.021 59 I CA -0.710 60.578 61.300 -0.020 0.000 1.091 59 I CB 2.071 40.048 38.000 -0.038 0.000 1.242 59 I HN 0.665 nan 8.210 nan 0.000 0.439 60 Q N 5.598 125.397 119.800 -0.000 0.000 2.322 60 Q HA 0.344 4.684 4.340 0.000 0.000 0.265 60 Q C -1.109 174.895 176.000 0.005 0.000 0.985 60 Q CA -0.589 55.218 55.803 0.006 0.000 0.849 60 Q CB 2.314 31.057 28.738 0.007 0.000 1.274 60 Q HN 0.798 nan 8.270 nan 0.000 0.449 61 C N 6.497 125.802 119.300 0.009 0.000 2.349 61 C HA 0.318 4.778 4.460 0.000 0.000 0.348 61 C C 1.308 176.305 174.990 0.012 0.000 1.223 61 C CA -0.450 58.572 59.018 0.007 0.000 1.746 61 C CB -1.281 26.462 27.740 0.005 0.000 2.360 61 C HN 1.053 nan 8.230 nan 0.000 0.533 62 L N 4.293 125.520 121.223 0.007 0.000 2.270 62 L HA 0.210 4.550 4.340 0.000 0.000 0.210 62 L C 1.162 178.038 176.870 0.011 0.000 1.104 62 L CA 0.738 55.583 54.840 0.009 0.000 0.804 62 L CB -0.347 41.715 42.059 0.005 0.000 0.937 62 L HN 0.847 nan 8.230 nan 0.000 0.450 63 E N -1.599 118.605 120.200 0.008 0.000 2.396 63 E HA 0.478 4.828 4.350 0.000 0.000 0.280 63 E C -0.241 176.359 176.600 -0.000 0.000 1.065 63 E CA -0.399 56.007 56.400 0.009 0.000 0.831 63 E CB 1.186 30.890 29.700 0.008 0.000 1.272 63 E HN -0.007 nan 8.360 nan 0.000 0.443 64 G N 1.162 109.963 108.800 0.001 0.000 2.593 64 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 64 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 64 G C -0.884 173.982 174.900 -0.057 0.000 1.312 64 G CA 0.172 45.262 45.100 -0.018 0.000 0.896 64 G HN 0.732 nan 8.290 nan 0.000 0.574 65 E N -1.580 118.565 120.200 -0.092 0.000 2.292 65 E HA 0.580 4.930 4.350 0.000 0.000 0.272 65 E C -1.127 175.399 176.600 -0.123 0.000 0.881 65 E CA -0.716 55.573 56.400 -0.185 0.000 0.754 65 E CB 2.921 32.472 29.700 -0.249 0.000 1.201 65 E HN 0.880 nan 8.360 nan 0.000 0.425 66 V N 2.038 121.877 119.914 -0.124 0.000 2.841 66 V HA 0.351 4.471 4.120 0.000 0.000 0.310 66 V C -1.424 174.632 176.094 -0.062 0.000 1.090 66 V CA -0.492 61.768 62.300 -0.067 0.000 0.930 66 V CB 2.056 33.858 31.823 -0.036 0.000 1.014 66 V HN 0.746 nan 8.190 nan 0.000 0.425 67 E N 5.173 125.352 120.200 -0.035 0.000 2.151 67 E HA 0.550 4.900 4.350 0.000 0.000 0.275 67 E C -1.339 175.264 176.600 0.003 0.000 0.936 67 E CA -0.612 55.777 56.400 -0.019 0.000 0.777 67 E CB 1.480 31.171 29.700 -0.014 0.000 1.108 67 E HN 0.674 nan 8.360 nan 0.000 0.401 68 I N 3.740 124.315 120.570 0.010 0.000 2.382 68 I HA 0.317 4.487 4.170 0.000 0.000 0.286 68 I C 0.510 176.642 176.117 0.025 0.000 1.002 68 I CA -0.661 60.657 61.300 0.029 0.000 1.135 68 I CB 1.850 39.863 38.000 0.022 0.000 1.288 68 I HN 0.530 nan 8.210 nan 0.000 0.448 69 G N 5.987 114.807 108.800 0.034 0.000 2.370 69 G HA2 0.546 4.506 3.960 0.000 0.000 0.272 69 G HA3 0.546 4.506 3.960 0.000 0.000 0.272 69 G C -0.315 174.603 174.900 0.029 0.000 1.208 69 G CA -0.242 44.871 45.100 0.022 0.000 0.856 69 G HN 0.519 nan 8.290 nan 0.000 0.500 70 V N -0.656 119.263 119.914 0.008 0.000 3.160 70 V HA 0.543 4.663 4.120 0.000 0.000 0.310 70 V C -0.575 175.511 176.094 -0.014 0.000 1.181 70 V CA -1.497 60.800 62.300 -0.005 0.000 1.047 70 V CB 2.092 33.895 31.823 -0.032 0.000 1.068 70 V HN 0.528 nan 8.190 nan 0.000 0.441 71 D N 1.817 122.203 120.400 -0.023 0.000 2.426 71 D HA 0.374 5.014 4.640 0.000 0.000 0.261 71 D C 1.295 177.583 176.300 -0.020 0.000 1.245 71 D CA 2.109 56.095 54.000 -0.022 0.000 0.917 71 D CB 0.711 41.494 40.800 -0.028 0.000 1.123 71 D HN 1.552 nan 8.370 nan 0.000 0.508 72 G N 1.328 110.120 108.800 -0.013 0.000 2.176 72 G HA2 -0.048 3.912 3.960 0.000 0.000 0.253 72 G HA3 -0.048 3.912 3.960 0.000 0.000 0.253 72 G C 0.288 175.184 174.900 -0.007 0.000 0.979 72 G CA 0.279 45.373 45.100 -0.010 0.000 0.641 72 G HN 0.971 nan 8.290 nan 0.000 0.530 73 A N -1.152 121.664 122.820 -0.007 0.000 2.601 73 A HA 0.762 5.082 4.320 0.000 0.000 0.291 73 A C -1.187 176.396 177.584 -0.000 0.000 1.075 73 A CA -0.387 51.649 52.037 -0.003 0.000 0.671 73 A CB 1.182 20.180 19.000 -0.003 0.000 1.277 73 A HN 0.396 nan 8.150 nan 0.000 0.417 74 Q N 1.599 121.401 119.800 0.004 0.000 2.363 74 Q HA 0.360 4.700 4.340 0.000 0.000 0.265 74 Q C -0.958 175.048 176.000 0.009 0.000 1.032 74 Q CA -0.561 55.246 55.803 0.006 0.000 0.746 74 Q CB 1.669 30.411 28.738 0.007 0.000 1.237 74 Q HN 0.599 nan 8.270 nan 0.000 0.475 75 R N 1.800 122.305 120.500 0.008 0.000 2.221 75 R HA 0.338 4.678 4.340 0.000 0.000 0.327 75 R C 0.079 176.387 176.300 0.013 0.000 1.033 75 R CA -0.781 55.327 56.100 0.014 0.000 0.887 75 R CB 0.559 30.864 30.300 0.009 0.000 1.057 75 R HN 0.262 nan 8.270 nan 0.000 0.455 76 R N 3.622 124.139 120.500 0.029 0.000 2.204 76 R HA 0.311 4.651 4.340 0.000 0.000 0.341 76 R C -0.561 175.757 176.300 0.031 0.000 1.035 76 R CA -0.133 55.972 56.100 0.008 0.000 0.887 76 R CB 0.099 30.424 30.300 0.041 0.000 1.114 76 R HN 0.526 nan 8.270 nan 0.000 0.473 77 L N 4.722 125.923 121.223 -0.036 0.000 2.307 77 L HA 0.446 4.786 4.340 0.000 0.000 0.282 77 L C 0.065 176.863 176.870 -0.120 0.000 1.051 77 L CA -0.802 54.042 54.840 0.005 0.000 0.804 77 L CB 1.229 43.287 42.059 -0.001 0.000 1.197 77 L HN 0.672 nan 8.230 nan 0.000 0.431 78 H N -0.059 119.014 119.070 0.005 0.000 2.713 78 H HA 0.263 4.819 4.556 0.000 0.000 0.340 78 H C -0.448 174.882 175.328 0.004 0.000 1.271 78 H CA -0.693 55.357 56.048 0.004 0.000 1.306 78 H CB 0.897 30.661 29.762 0.004 0.000 1.839 78 H HN 0.479 nan 8.280 nan 0.000 0.627 79 Q N 0.300 120.179 119.800 0.131 0.000 2.304 79 Q HA 0.148 4.489 4.340 0.000 0.000 0.301 79 Q C 0.645 176.684 176.000 0.064 0.000 1.063 79 Q CA 1.194 57.039 55.803 0.070 0.000 0.947 79 Q CB -0.059 28.712 28.738 0.056 0.000 1.201 79 Q HN 0.980 nan 8.270 nan 0.000 0.389 80 G N 3.339 112.164 108.800 0.042 0.000 2.199 80 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 80 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 80 G C -0.500 174.421 174.900 0.035 0.000 0.982 80 G CA 0.113 45.233 45.100 0.033 0.000 0.632 80 G HN 0.708 nan 8.290 nan 0.000 0.529 81 D N 0.671 121.099 120.400 0.047 0.000 2.350 81 D HA 0.478 5.118 4.640 0.000 0.000 0.249 81 D C 0.105 176.424 176.300 0.031 0.000 1.119 81 D CA -0.054 53.973 54.000 0.045 0.000 0.886 81 D CB 1.553 42.392 40.800 0.065 0.000 1.195 81 D HN 0.173 nan 8.370 nan 0.000 0.437 82 L N 4.208 125.448 121.223 0.028 0.000 2.343 82 L HA 0.394 4.734 4.340 0.000 0.000 0.278 82 L C -1.472 175.419 176.870 0.035 0.000 0.996 82 L CA -0.806 54.049 54.840 0.026 0.000 0.831 82 L CB 1.267 43.339 42.059 0.021 0.000 1.232 82 L HN 0.233 nan 8.230 nan 0.000 0.413 83 L N 6.534 127.774 121.223 0.028 0.000 2.295 83 L HA 0.445 4.785 4.340 0.000 0.000 0.285 83 L C -1.264 175.645 176.870 0.065 0.000 1.035 83 L CA -0.291 54.565 54.840 0.027 0.000 0.806 83 L CB 1.413 43.460 42.059 -0.020 0.000 1.214 83 L HN 0.546 nan 8.230 nan 0.000 0.426 84 Y N 5.842 126.108 120.300 -0.056 0.000 2.326 84 Y HA 0.647 5.197 4.550 0.000 0.000 0.337 84 Y C -1.505 174.344 175.900 -0.085 0.000 1.023 84 Y CA -1.237 56.826 58.100 -0.062 0.000 1.143 84 Y CB 0.934 39.370 38.460 -0.041 0.000 1.183 84 Y HN 0.592 nan 8.280 nan 0.000 0.485 85 L N 6.757 127.747 121.223 -0.388 0.000 2.325 85 L HA 0.582 4.922 4.340 0.000 0.000 0.281 85 L C 0.736 177.238 176.870 -0.613 0.000 1.004 85 L CA -0.995 53.525 54.840 -0.534 0.000 0.823 85 L CB 1.703 43.516 42.059 -0.410 0.000 1.236 85 L HN 0.916 nan 8.230 nan 0.000 0.415 86 G N 1.827 110.219 108.800 -0.679 0.000 2.636 86 G HA2 0.423 4.384 3.960 0.000 0.000 0.246 86 G HA3 0.423 4.384 3.960 0.000 0.000 0.246 86 G C 0.144 174.949 174.900 -0.159 0.000 1.216 86 G CA -0.258 44.611 45.100 -0.386 0.000 0.854 86 G HN 0.780 nan 8.290 nan 0.000 0.572 87 A N -0.441 122.347 122.820 -0.054 0.000 2.548 87 A HA 0.497 4.817 4.320 0.000 0.000 0.247 87 A C 1.699 179.264 177.584 -0.032 0.000 1.067 87 A CA 1.174 53.198 52.037 -0.022 0.000 0.757 87 A CB -0.534 18.469 19.000 0.005 0.000 0.996 87 A HN 2.617 nan 8.150 nan 0.000 0.504 88 G N 1.027 109.814 108.800 -0.021 0.000 2.155 88 G HA2 0.102 4.063 3.960 0.000 0.000 0.257 88 G HA3 0.102 4.063 3.960 0.000 0.000 0.257 88 G C 0.551 175.434 174.900 -0.028 0.000 0.983 88 G CA 0.522 45.612 45.100 -0.017 0.000 0.676 88 G HN 2.258 nan 8.290 nan 0.000 0.528 89 A N 0.172 122.963 122.820 -0.048 0.000 2.444 89 A HA 0.760 5.080 4.320 0.000 0.000 0.273 89 A C 0.992 178.591 177.584 0.025 0.000 1.136 89 A CA 0.941 52.944 52.037 -0.056 0.000 0.799 89 A CB 0.235 19.149 19.000 -0.143 0.000 1.081 89 A HN 2.073 nan 8.150 nan 0.000 0.509 90 A N 4.230 127.047 122.820 -0.005 0.000 2.477 90 A HA 0.594 4.915 4.320 0.000 0.000 0.246 90 A C 0.303 177.897 177.584 0.017 0.000 1.078 90 A CA 0.056 52.070 52.037 -0.037 0.000 0.770 90 A CB -0.070 18.897 19.000 -0.054 0.000 1.011 90 A HN 1.335 nan 8.150 nan 0.000 0.494 91 H N 0.546 119.475 119.070 -0.235 0.000 3.064 91 H HA 0.646 5.202 4.556 0.000 0.000 0.352 91 H C -2.036 173.202 175.328 -0.150 0.000 1.260 91 H CA -0.750 55.185 56.048 -0.187 0.000 1.160 91 H CB 1.332 30.979 29.762 -0.192 0.000 1.879 91 H HN 0.654 nan 8.280 nan 0.000 0.544 92 D N 0.718 121.118 120.400 -0.001 0.000 2.477 92 D HA 0.548 5.188 4.640 0.000 0.000 0.234 92 D C -0.829 175.526 176.300 0.091 0.000 1.048 92 D CA -0.926 53.095 54.000 0.035 0.000 0.959 92 D CB 2.318 43.131 40.800 0.022 0.000 1.408 92 D HN 0.373 nan 8.370 nan 0.000 0.496 93 V N 0.875 120.841 119.914 0.087 0.000 2.638 93 V HA 0.503 4.623 4.120 0.000 0.000 0.306 93 V C -0.684 175.430 176.094 0.034 0.000 1.052 93 V CA -0.854 61.489 62.300 0.073 0.000 0.885 93 V CB 1.635 33.515 31.823 0.095 0.000 0.999 93 V HN 0.625 nan 8.190 nan 0.000 0.424 94 N N 2.853 121.564 118.700 0.018 0.000 2.540 94 N HA 0.484 5.224 4.740 0.000 0.000 0.275 94 N C -0.355 175.151 175.510 -0.007 0.000 1.053 94 N CA -0.310 52.742 53.050 0.003 0.000 0.876 94 N CB 2.278 40.765 38.487 0.000 0.000 1.284 94 N HN 0.853 nan 8.380 nan 0.000 0.518 95 A N 3.428 126.243 122.820 -0.009 0.000 2.484 95 A HA 0.148 4.468 4.320 0.000 0.000 0.268 95 A C 1.427 178.998 177.584 -0.023 0.000 1.114 95 A CA -0.164 51.862 52.037 -0.017 0.000 0.780 95 A CB 0.024 19.016 19.000 -0.013 0.000 1.061 95 A HN 0.588 nan 8.150 nan 0.000 0.505 96 I N 2.060 122.609 120.570 -0.036 0.000 2.339 96 I HA -0.032 4.138 4.170 0.000 0.000 0.245 96 I C 1.748 177.847 176.117 -0.029 0.000 1.096 96 I CA 2.038 63.316 61.300 -0.037 0.000 1.408 96 I CB -1.533 36.432 38.000 -0.059 0.000 1.092 96 I HN 0.749 nan 8.210 nan 0.000 0.423 97 T N -1.045 113.488 114.554 -0.034 0.000 2.905 97 T HA 0.381 4.731 4.350 0.000 0.000 0.283 97 T C 0.137 174.826 174.700 -0.019 0.000 1.031 97 T CA -0.821 61.266 62.100 -0.022 0.000 1.002 97 T CB 1.356 70.211 68.868 -0.022 0.000 1.200 97 T HN -0.061 nan 8.240 nan 0.000 0.560 98 N N 1.372 120.065 118.700 -0.013 0.000 2.412 98 N HA 0.365 5.105 4.740 0.000 0.000 0.258 98 N C -0.289 175.214 175.510 -0.012 0.000 1.236 98 N CA 0.380 53.424 53.050 -0.010 0.000 0.882 98 N CB 0.791 39.275 38.487 -0.006 0.000 1.066 98 N HN 0.794 nan 8.380 nan 0.000 0.465 99 T N -0.752 113.795 114.554 -0.012 0.000 2.853 99 T HA 0.571 4.921 4.350 0.000 0.000 0.311 99 T C -1.351 173.344 174.700 -0.009 0.000 1.307 99 T CA -0.738 61.355 62.100 -0.012 0.000 1.019 99 T CB 0.618 69.473 68.868 -0.021 0.000 1.264 99 T HN 0.461 nan 8.240 nan 0.000 0.497 100 S N 3.093 118.789 115.700 -0.007 0.000 2.536 100 S HA 0.858 5.329 4.470 0.000 0.000 0.287 100 S C -1.262 173.335 174.600 -0.005 0.000 1.101 100 S CA -0.856 57.340 58.200 -0.006 0.000 0.950 100 S CB 1.156 64.353 63.200 -0.004 0.000 1.056 100 S HN 0.697 nan 8.310 nan 0.000 0.481 101 L N 2.253 123.473 121.223 -0.006 0.000 2.386 101 L HA 0.599 4.939 4.340 0.000 0.000 0.271 101 L C -1.253 175.611 176.870 -0.011 0.000 0.993 101 L CA -1.059 53.778 54.840 -0.005 0.000 0.819 101 L CB 1.891 43.950 42.059 0.000 0.000 1.294 101 L HN 0.621 nan 8.230 nan 0.000 0.414 102 L N 3.750 124.966 121.223 -0.011 0.000 2.265 102 L HA 0.533 4.873 4.340 0.000 0.000 0.289 102 L C -0.686 176.169 176.870 -0.025 0.000 1.033 102 L CA -0.121 54.706 54.840 -0.021 0.000 0.814 102 L CB 1.478 43.529 42.059 -0.012 0.000 1.203 102 L HN 0.293 nan 8.230 nan 0.000 0.423 103 V N 4.221 124.110 119.914 -0.041 0.000 2.378 103 V HA 0.524 4.645 4.120 0.000 0.000 0.288 103 V C -0.015 176.037 176.094 -0.070 0.000 1.016 103 V CA -0.459 61.818 62.300 -0.038 0.000 0.840 103 V CB 1.571 33.384 31.823 -0.018 0.000 0.994 103 V HN 0.811 nan 8.190 nan 0.000 0.431 104 T N 4.611 119.133 114.554 -0.052 0.000 2.792 104 T HA 0.629 4.980 4.350 0.000 0.000 0.280 104 T C -0.441 174.238 174.700 -0.036 0.000 0.990 104 T CA -0.413 61.649 62.100 -0.064 0.000 0.960 104 T CB 1.603 70.456 68.868 -0.024 0.000 0.939 104 T HN 0.343 nan 8.240 nan 0.000 0.439 105 V N 3.909 123.794 119.914 -0.048 0.000 2.483 105 V HA 0.365 4.485 4.120 0.000 0.000 0.297 105 V C 0.051 176.140 176.094 -0.009 0.000 1.027 105 V CA -0.933 61.356 62.300 -0.018 0.000 0.855 105 V CB 1.890 33.704 31.823 -0.015 0.000 0.995 105 V HN 0.720 nan 8.190 nan 0.000 0.424 106 V N 6.420 126.339 119.914 0.009 0.000 2.508 106 V HA 0.288 4.408 4.120 0.000 0.000 0.281 106 V C 0.117 176.208 176.094 -0.005 0.000 1.041 106 V CA -0.141 62.165 62.300 0.010 0.000 1.016 106 V CB 1.106 32.942 31.823 0.022 0.000 0.984 106 V HN 0.600 nan 8.190 nan 0.000 0.478 107 L N 6.510 127.718 121.223 -0.025 0.000 2.282 107 L HA 0.620 4.960 4.340 0.000 0.000 0.288 107 L C 0.085 176.909 176.870 -0.076 0.000 1.033 107 L CA -0.517 54.294 54.840 -0.048 0.000 0.807 107 L CB 1.508 43.528 42.059 -0.065 0.000 1.209 107 L HN 0.624 nan 8.230 nan 0.000 0.423 108 V N 0.000 119.883 119.914 -0.052 0.000 2.409 108 V HA 0.000 4.120 4.120 0.000 0.000 0.244 108 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 108 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556