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 1bja_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKVTYIIKAS NDVLNEKTAT ILITIAKKDF ITAAEVREVH PDLGNAVVNS DATA SEQUENCE NIGVLIKKGL VEKSGDGLII TGEAQDIISN AATLYAQENA PELLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 K N 3.604 124.000 120.400 -0.005 0.000 2.699 3 K HA 0.382 4.702 4.320 -0.000 0.000 0.210 3 K C 0.913 177.571 176.600 0.096 0.000 1.076 3 K CA -0.052 56.265 56.287 0.049 0.000 1.109 3 K CB 0.614 33.015 32.500 -0.164 0.000 0.862 3 K HN 0.420 nan 8.250 nan 0.000 0.470 4 V N 0.871 120.808 119.914 0.038 0.000 2.667 4 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 4 V C 2.050 178.162 176.094 0.029 0.000 1.065 4 V CA 2.351 64.666 62.300 0.025 0.000 1.083 4 V CB -0.275 31.546 31.823 -0.003 0.000 0.692 4 V HN 0.597 nan 8.190 nan 0.000 0.468 5 T N -2.851 111.700 114.554 -0.005 0.000 2.977 5 T HA -0.239 4.111 4.350 -0.000 0.000 0.271 5 T C 1.658 176.308 174.700 -0.083 0.000 1.105 5 T CA 1.404 63.461 62.100 -0.072 0.000 1.116 5 T CB -0.558 68.224 68.868 -0.144 0.000 0.878 5 T HN 0.504 nan 8.240 nan 0.000 0.509 6 Y N 0.988 121.282 120.300 -0.009 0.000 2.293 6 Y HA 0.195 4.745 4.550 -0.000 0.000 0.291 6 Y C 2.208 178.105 175.900 -0.004 0.000 1.137 6 Y CA 0.301 58.404 58.100 0.006 0.000 1.202 6 Y CB -0.473 37.993 38.460 0.010 0.000 0.990 6 Y HN 0.223 nan 8.280 nan 0.000 0.537 7 I N -0.609 120.039 120.570 0.129 0.000 2.252 7 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 7 I C 2.024 178.163 176.117 0.037 0.000 1.102 7 I CA 1.217 62.554 61.300 0.062 0.000 1.385 7 I CB -0.342 37.676 38.000 0.031 0.000 1.064 7 I HN 0.144 nan 8.210 nan 0.000 0.414 8 I N 0.570 121.151 120.570 0.019 0.000 2.179 8 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 8 I C 2.463 178.580 176.117 0.001 0.000 1.088 8 I CA 1.523 62.823 61.300 -0.001 0.000 1.357 8 I CB -0.433 37.554 38.000 -0.021 0.000 1.051 8 I HN 0.156 nan 8.210 nan 0.000 0.409 9 K N 1.029 121.430 120.400 0.002 0.000 2.002 9 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 9 K C 2.314 178.933 176.600 0.032 0.000 1.048 9 K CA 1.646 57.939 56.287 0.010 0.000 0.930 9 K CB -0.438 32.069 32.500 0.011 0.000 0.714 9 K HN 0.299 nan 8.250 nan 0.000 0.438 10 A N 1.736 124.590 122.820 0.057 0.000 1.986 10 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 10 A C 2.071 179.673 177.584 0.030 0.000 1.171 10 A CA 2.186 54.254 52.037 0.052 0.000 0.640 10 A CB -0.660 18.377 19.000 0.061 0.000 0.811 10 A HN 0.429 nan 8.150 nan 0.000 0.451 11 S N -0.803 114.911 115.700 0.022 0.000 2.701 11 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 11 S C 0.626 175.231 174.600 0.008 0.000 0.954 11 S CA 0.511 58.719 58.200 0.012 0.000 0.936 11 S CB -1.023 62.181 63.200 0.008 0.000 0.777 11 S HN 0.679 nan 8.310 nan 0.000 0.518 12 N N 1.794 120.500 118.700 0.010 0.000 2.727 12 N HA -0.219 4.520 4.740 -0.000 0.000 0.249 12 N C -0.913 174.597 175.510 -0.000 0.000 1.048 12 N CA 0.823 53.876 53.050 0.005 0.000 0.714 12 N CB -1.326 37.164 38.487 0.005 0.000 0.959 12 N HN 0.618 nan 8.380 nan 0.000 0.544 13 D N -1.936 118.462 120.400 -0.002 0.000 3.059 13 D HA -0.190 4.450 4.640 -0.000 0.000 0.220 13 D C 1.025 177.321 176.300 -0.008 0.000 1.169 13 D CA 1.211 55.206 54.000 -0.008 0.000 0.902 13 D CB -1.246 39.547 40.800 -0.011 0.000 1.116 13 D HN 0.484 nan 8.370 nan 0.000 0.417 14 V N -2.033 117.878 119.914 -0.005 0.000 3.649 14 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 14 V C 0.750 176.840 176.094 -0.007 0.000 1.281 14 V CA 0.262 62.559 62.300 -0.005 0.000 1.143 14 V CB -0.035 31.786 31.823 -0.003 0.000 0.892 14 V HN 0.121 nan 8.190 nan 0.000 0.441 15 L N 2.119 123.337 121.223 -0.008 0.000 2.333 15 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 15 L C -0.016 176.845 176.870 -0.015 0.000 1.010 15 L CA -0.662 54.172 54.840 -0.011 0.000 0.818 15 L CB 1.935 43.989 42.059 -0.008 0.000 1.306 15 L HN 0.445 nan 8.230 nan 0.000 0.430 16 N N -0.990 117.698 118.700 -0.019 0.000 2.725 16 N HA 0.167 4.907 4.740 -0.000 0.000 0.312 16 N C 0.374 175.867 175.510 -0.029 0.000 1.295 16 N CA -0.741 52.295 53.050 -0.024 0.000 0.914 16 N CB 0.389 38.861 38.487 -0.024 0.000 1.177 16 N HN 0.534 nan 8.380 nan 0.000 0.601 17 E N -0.726 119.454 120.200 -0.034 0.000 2.204 17 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 17 E C 0.852 177.419 176.600 -0.055 0.000 0.990 17 E CA 1.175 57.552 56.400 -0.040 0.000 0.821 17 E CB 0.077 29.753 29.700 -0.039 0.000 0.750 17 E HN 0.463 nan 8.360 nan 0.000 0.477 18 K N -0.692 119.672 120.400 -0.059 0.000 2.078 18 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 18 K C 2.193 178.745 176.600 -0.080 0.000 1.043 18 K CA 1.549 57.785 56.287 -0.086 0.000 0.960 18 K CB -0.162 32.292 32.500 -0.078 0.000 0.761 18 K HN 0.123 nan 8.250 nan 0.000 0.448 19 T N -0.632 113.892 114.554 -0.050 0.000 2.803 19 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 19 T C 2.021 176.703 174.700 -0.030 0.000 1.052 19 T CA 1.184 63.263 62.100 -0.035 0.000 1.136 19 T CB -0.391 68.464 68.868 -0.022 0.000 0.864 19 T HN 0.146 nan 8.240 nan 0.000 0.467 20 A N 1.716 124.518 122.820 -0.031 0.000 1.897 20 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 20 A C 2.630 180.200 177.584 -0.023 0.000 1.181 20 A CA 1.761 53.785 52.037 -0.021 0.000 0.620 20 A CB -1.325 17.665 19.000 -0.017 0.000 0.821 20 A HN 0.523 nan 8.150 nan 0.000 0.443 21 T N 0.666 115.192 114.554 -0.046 0.000 2.652 21 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 21 T C 1.775 176.467 174.700 -0.013 0.000 1.039 21 T CA 1.791 63.860 62.100 -0.053 0.000 1.153 21 T CB -0.464 68.309 68.868 -0.157 0.000 0.863 21 T HN 0.393 nan 8.240 nan 0.000 0.428 22 I N 0.702 121.246 120.570 -0.043 0.000 2.286 22 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 22 I C 2.405 178.545 176.117 0.038 0.000 1.115 22 I CA 0.892 62.209 61.300 0.028 0.000 1.392 22 I CB -0.373 37.627 38.000 0.000 0.000 1.065 22 I HN 0.191 nan 8.210 nan 0.000 0.418 23 L N 0.348 121.577 121.223 0.010 0.000 2.012 23 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 23 L C 2.574 179.449 176.870 0.008 0.000 1.073 23 L CA 1.644 56.487 54.840 0.005 0.000 0.748 23 L CB -0.240 41.817 42.059 -0.003 0.000 0.891 23 L HN 0.228 nan 8.230 nan 0.000 0.431 24 I N -0.059 120.519 120.570 0.013 0.000 2.226 24 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 24 I C 2.534 178.664 176.117 0.022 0.000 1.100 24 I CA 1.635 62.942 61.300 0.012 0.000 1.374 24 I CB -1.453 36.554 38.000 0.012 0.000 1.057 24 I HN 0.288 nan 8.210 nan 0.000 0.413 25 T N 1.326 115.915 114.554 0.058 0.000 2.759 25 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 25 T C 1.999 176.707 174.700 0.014 0.000 1.042 25 T CA 1.366 63.496 62.100 0.051 0.000 1.140 25 T CB -0.221 68.715 68.868 0.114 0.000 0.864 25 T HN 0.266 nan 8.240 nan 0.000 0.455 26 I N 1.071 121.648 120.570 0.012 0.000 2.500 26 I HA -0.005 4.165 4.170 -0.000 0.000 0.252 26 I C 2.827 178.921 176.117 -0.038 0.000 1.142 26 I CA 0.690 61.982 61.300 -0.013 0.000 1.451 26 I CB -0.381 37.612 38.000 -0.011 0.000 1.093 26 I HN 0.152 nan 8.210 nan 0.000 0.430 27 A N 0.583 123.385 122.820 -0.031 0.000 2.015 27 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 27 A C 2.289 179.847 177.584 -0.044 0.000 1.163 27 A CA 1.412 53.423 52.037 -0.042 0.000 0.646 27 A CB -0.387 18.594 19.000 -0.031 0.000 0.806 27 A HN 0.288 nan 8.150 nan 0.000 0.448 28 K N -1.100 119.281 120.400 -0.032 0.000 2.288 28 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 28 K C 0.457 177.037 176.600 -0.033 0.000 1.048 28 K CA 0.854 57.124 56.287 -0.029 0.000 0.956 28 K CB 0.052 32.540 32.500 -0.020 0.000 0.746 28 K HN 0.298 nan 8.250 nan 0.000 0.461 29 K N 1.596 121.971 120.400 -0.042 0.000 2.690 29 K HA 0.077 4.397 4.320 -0.000 0.000 0.243 29 K C -1.680 174.871 176.600 -0.082 0.000 0.982 29 K CA -0.490 55.772 56.287 -0.040 0.000 0.955 29 K CB 1.053 33.544 32.500 -0.015 0.000 1.185 29 K HN -0.111 nan 8.250 nan 0.000 0.467 30 D N 3.350 123.662 120.400 -0.148 0.000 2.533 30 D HA -0.048 4.592 4.640 -0.000 0.000 0.236 30 D C 0.378 176.519 176.300 -0.264 0.000 1.137 30 D CA 0.906 54.679 54.000 -0.378 0.000 0.867 30 D CB 0.076 40.570 40.800 -0.509 0.000 1.170 30 D HN 0.537 nan 8.370 nan 0.000 0.474 31 F N -1.220 118.730 119.950 0.000 0.000 2.840 31 F HA -0.268 4.259 4.527 -0.000 0.000 0.310 31 F C 0.987 176.786 175.800 -0.001 0.000 0.688 31 F CA -0.152 57.848 58.000 -0.000 0.000 1.286 31 F CB -2.183 36.816 39.000 -0.001 0.000 1.612 31 F HN 0.427 nan 8.300 nan 0.000 0.335 32 I N 1.996 122.619 120.570 0.089 0.000 2.815 32 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 32 I C 1.203 177.356 176.117 0.061 0.000 1.209 32 I CA 0.749 62.084 61.300 0.059 0.000 1.431 32 I CB 0.714 38.724 38.000 0.017 0.000 1.351 32 I HN 0.318 nan 8.210 nan 0.000 0.585 33 T N 3.905 118.489 114.554 0.050 0.000 2.874 33 T HA 0.437 4.787 4.350 -0.000 0.000 0.281 33 T C 1.083 175.801 174.700 0.031 0.000 0.994 33 T CA -0.209 61.917 62.100 0.043 0.000 1.015 33 T CB 1.668 70.556 68.868 0.034 0.000 1.028 33 T HN 0.727 nan 8.240 nan 0.000 0.523 34 A N 1.327 124.165 122.820 0.030 0.000 1.978 34 A HA 0.160 4.480 4.320 -0.000 0.000 0.220 34 A C 2.604 180.203 177.584 0.024 0.000 1.170 34 A CA 1.780 53.834 52.037 0.028 0.000 0.636 34 A CB -1.494 17.522 19.000 0.027 0.000 0.810 34 A HN 1.260 nan 8.150 nan 0.000 0.448 35 A N -0.118 122.713 122.820 0.018 0.000 1.969 35 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 35 A C 1.890 179.477 177.584 0.004 0.000 1.169 35 A CA 1.552 53.596 52.037 0.012 0.000 0.635 35 A CB -0.437 18.569 19.000 0.010 0.000 0.810 35 A HN 0.665 nan 8.150 nan 0.000 0.445 36 E N -0.247 119.954 120.200 0.001 0.000 2.072 36 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 36 E C 1.978 178.555 176.600 -0.038 0.000 0.985 36 E CA 1.163 57.553 56.400 -0.016 0.000 0.801 36 E CB -0.333 29.361 29.700 -0.010 0.000 0.750 36 E HN 0.389 nan 8.360 nan 0.000 0.452 37 V N 1.712 121.616 119.914 -0.016 0.000 2.252 37 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 37 V C 2.274 178.373 176.094 0.009 0.000 1.056 37 V CA 2.022 64.319 62.300 -0.005 0.000 1.022 37 V CB -0.590 31.271 31.823 0.063 0.000 0.641 37 V HN 0.220 nan 8.190 nan 0.000 0.445 38 R N -0.087 120.435 120.500 0.037 0.000 2.120 38 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 38 R C 2.378 178.687 176.300 0.016 0.000 1.123 38 R CA 1.588 57.719 56.100 0.051 0.000 0.975 38 R CB -0.390 29.933 30.300 0.037 0.000 0.866 38 R HN 0.770 nan 8.270 nan 0.000 0.446 39 E N 1.368 121.555 120.200 -0.022 0.000 2.047 39 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 39 E C 1.740 178.297 176.600 -0.071 0.000 0.987 39 E CA 1.699 58.078 56.400 -0.035 0.000 0.799 39 E CB 0.060 29.739 29.700 -0.034 0.000 0.752 39 E HN 0.279 nan 8.360 nan 0.000 0.449 40 V N -1.199 118.616 119.914 -0.164 0.000 3.573 40 V HA 0.068 4.188 4.120 -0.000 0.000 0.270 40 V C 0.224 176.119 176.094 -0.331 0.000 1.221 40 V CA 0.532 62.673 62.300 -0.265 0.000 1.163 40 V CB -0.497 31.107 31.823 -0.365 0.000 0.847 40 V HN 0.232 nan 8.190 nan 0.000 0.468 41 H N 0.431 119.501 119.070 -0.000 0.000 2.535 41 H HA 0.400 4.956 4.556 -0.000 0.000 0.232 41 H C -2.253 173.074 175.328 -0.000 0.000 1.405 41 H CA -1.999 54.049 56.048 -0.001 0.000 1.224 41 H CB 0.898 30.659 29.762 -0.002 0.000 1.763 41 H HN 0.386 nan 8.280 nan 0.000 0.529 42 P HA -0.105 nan 4.420 nan 0.000 0.223 42 P C 1.365 178.695 177.300 0.049 0.000 1.151 42 P CA 0.964 64.097 63.100 0.056 0.000 0.787 42 P CB 0.399 32.119 31.700 0.032 0.000 0.788 43 D N -0.352 120.082 120.400 0.056 0.000 2.312 43 D HA -0.084 4.556 4.640 -0.000 0.000 0.211 43 D C 1.653 177.965 176.300 0.019 0.000 0.964 43 D CA 0.779 54.799 54.000 0.033 0.000 0.877 43 D CB -0.523 40.295 40.800 0.030 0.000 0.924 43 D HN 0.242 nan 8.370 nan 0.000 0.515 44 L N 0.086 121.324 121.223 0.026 0.000 2.168 44 L HA 0.243 4.583 4.340 -0.000 0.000 0.203 44 L C 1.411 178.289 176.870 0.013 0.000 1.078 44 L CA 0.616 55.457 54.840 0.003 0.000 0.780 44 L CB -0.581 41.465 42.059 -0.022 0.000 0.939 44 L HN 0.221 nan 8.230 nan 0.000 0.451 45 G N 0.375 109.192 108.800 0.029 0.000 2.690 45 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 45 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 45 G C -0.175 174.740 174.900 0.025 0.000 1.277 45 G CA -0.017 45.097 45.100 0.023 0.000 0.799 45 G HN 0.279 nan 8.290 nan 0.000 0.613 46 N N 0.610 119.323 118.700 0.022 0.000 2.043 46 N HA -0.016 4.724 4.740 -0.000 0.000 0.193 46 N C 2.909 178.429 175.510 0.017 0.000 1.037 46 N CA 2.316 55.379 53.050 0.021 0.000 0.851 46 N CB -0.116 38.381 38.487 0.016 0.000 1.027 46 N HN 1.046 nan 8.380 nan 0.000 0.422 47 A N 0.827 123.654 122.820 0.012 0.000 1.892 47 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 47 A C 2.410 179.998 177.584 0.006 0.000 1.188 47 A CA 1.632 53.674 52.037 0.008 0.000 0.631 47 A CB -0.987 18.016 19.000 0.005 0.000 0.822 47 A HN 0.146 nan 8.150 nan 0.000 0.447 48 V N -0.686 119.231 119.914 0.004 0.000 2.379 48 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 48 V C 2.556 178.649 176.094 -0.002 0.000 1.044 48 V CA 1.704 64.002 62.300 -0.003 0.000 1.036 48 V CB -0.618 31.199 31.823 -0.010 0.000 0.664 48 V HN 0.368 nan 8.190 nan 0.000 0.453 49 V N 0.839 120.759 119.914 0.011 0.000 2.295 49 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 49 V C 2.376 178.483 176.094 0.022 0.000 1.049 49 V CA 2.187 64.501 62.300 0.024 0.000 1.024 49 V CB -0.844 31.014 31.823 0.058 0.000 0.648 49 V HN 0.567 nan 8.190 nan 0.000 0.447 50 N N -0.080 118.632 118.700 0.020 0.000 2.104 50 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 50 N C 2.151 177.668 175.510 0.011 0.000 1.024 50 N CA 1.809 54.869 53.050 0.017 0.000 0.853 50 N CB -0.597 37.899 38.487 0.015 0.000 1.008 50 N HN 0.434 nan 8.380 nan 0.000 0.424 51 S N 0.994 116.698 115.700 0.007 0.000 2.359 51 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 51 S C 1.633 176.234 174.600 0.000 0.000 1.035 51 S CA 1.078 59.279 58.200 0.002 0.000 1.018 51 S CB -0.131 63.068 63.200 -0.001 0.000 0.876 51 S HN 0.289 nan 8.310 nan 0.000 0.448 52 N N 1.063 119.762 118.700 -0.002 0.000 2.216 52 N HA 0.070 4.810 4.740 -0.000 0.000 0.183 52 N C 1.777 177.287 175.510 -0.001 0.000 1.017 52 N CA 1.040 54.086 53.050 -0.007 0.000 0.861 52 N CB -0.449 38.027 38.487 -0.017 0.000 0.986 52 N HN 0.454 nan 8.380 nan 0.000 0.428 53 I N 0.842 121.417 120.570 0.007 0.000 2.208 53 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 53 I C 2.411 178.533 176.117 0.008 0.000 1.097 53 I CA 1.354 62.660 61.300 0.011 0.000 1.363 53 I CB -0.570 37.442 38.000 0.019 0.000 1.051 53 I HN 0.141 nan 8.210 nan 0.000 0.413 54 G N 0.177 108.982 108.800 0.007 0.000 2.422 54 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 54 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 54 G C 1.719 176.621 174.900 0.004 0.000 1.146 54 G CA 0.831 45.935 45.100 0.006 0.000 0.769 54 G HN 0.250 nan 8.290 nan 0.000 0.547 55 V N 0.875 120.789 119.914 0.001 0.000 2.295 55 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 55 V C 2.935 179.028 176.094 -0.001 0.000 1.049 55 V CA 1.554 63.854 62.300 -0.001 0.000 1.024 55 V CB -0.370 31.450 31.823 -0.004 0.000 0.648 55 V HN 0.363 nan 8.190 nan 0.000 0.447 56 L N -0.860 120.363 121.223 -0.000 0.000 2.046 56 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 56 L C 2.331 179.202 176.870 0.001 0.000 1.077 56 L CA 1.586 56.425 54.840 -0.001 0.000 0.747 56 L CB -0.525 41.534 42.059 -0.001 0.000 0.896 56 L HN 0.265 nan 8.230 nan 0.000 0.432 57 I N -0.205 120.367 120.570 0.003 0.000 2.179 57 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 57 I C 2.530 178.650 176.117 0.004 0.000 1.088 57 I CA 1.172 62.475 61.300 0.005 0.000 1.357 57 I CB -0.162 37.844 38.000 0.009 0.000 1.051 57 I HN 0.102 nan 8.210 nan 0.000 0.409 58 K N 1.024 121.426 120.400 0.004 0.000 2.283 58 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 58 K C 1.794 178.395 176.600 0.002 0.000 1.048 58 K CA 1.309 57.598 56.287 0.003 0.000 0.948 58 K CB -0.073 32.429 32.500 0.002 0.000 0.742 58 K HN 0.155 nan 8.250 nan 0.000 0.458 59 K N -1.503 118.898 120.400 0.001 0.000 2.426 59 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 59 K C 0.577 177.177 176.600 0.000 0.000 1.028 59 K CA 0.603 56.890 56.287 0.000 0.000 1.047 59 K CB 0.403 32.903 32.500 -0.001 0.000 0.821 59 K HN 0.300 nan 8.250 nan 0.000 0.513 60 G N 1.127 109.928 108.800 0.001 0.000 2.143 60 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 60 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 60 G C 0.570 175.468 174.900 -0.002 0.000 0.991 60 G CA 0.162 45.263 45.100 0.000 0.000 0.689 60 G HN 0.240 nan 8.290 nan 0.000 0.522 61 L N -1.249 119.972 121.223 -0.003 0.000 2.249 61 L HA 0.285 4.625 4.340 -0.000 0.000 0.207 61 L C 1.056 177.920 176.870 -0.010 0.000 1.090 61 L CA 0.686 55.523 54.840 -0.006 0.000 0.802 61 L CB 0.093 42.149 42.059 -0.005 0.000 0.947 61 L HN 0.188 nan 8.230 nan 0.000 0.453 62 V N -0.735 119.175 119.914 -0.007 0.000 3.001 62 V HA 0.358 4.478 4.120 -0.000 0.000 0.314 62 V C -0.813 175.279 176.094 -0.002 0.000 1.099 62 V CA -0.776 61.518 62.300 -0.009 0.000 0.989 62 V CB 2.748 34.568 31.823 -0.006 0.000 1.040 62 V HN 0.040 nan 8.190 nan 0.000 0.434 63 E N 1.581 121.780 120.200 -0.002 0.000 2.246 63 E HA 0.427 4.777 4.350 -0.000 0.000 0.266 63 E C -1.189 175.427 176.600 0.027 0.000 0.880 63 E CA -0.999 55.408 56.400 0.012 0.000 0.762 63 E CB 1.822 31.529 29.700 0.013 0.000 1.180 63 E HN 0.519 nan 8.360 nan 0.000 0.416 64 K N 1.625 122.046 120.400 0.034 0.000 2.416 64 K HA 0.136 4.456 4.320 -0.000 0.000 0.283 64 K C -1.110 175.534 176.600 0.073 0.000 1.037 64 K CA 0.336 56.653 56.287 0.050 0.000 0.995 64 K CB 0.886 33.408 32.500 0.038 0.000 0.938 64 K HN 0.243 nan 8.250 nan 0.000 0.475 65 S N 3.565 119.335 115.700 0.117 0.000 2.652 65 S HA 0.580 5.050 4.470 -0.000 0.000 0.252 65 S C 0.042 174.722 174.600 0.133 0.000 1.219 65 S CA 0.247 58.544 58.200 0.160 0.000 1.151 65 S CB -0.388 62.997 63.200 0.309 0.000 1.080 65 S HN 1.028 nan 8.310 nan 0.000 0.481 66 G N 4.728 113.562 108.800 0.057 0.000 2.536 66 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.280 66 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.280 66 G C 0.209 175.127 174.900 0.030 0.000 1.152 66 G CA 0.540 45.651 45.100 0.018 0.000 0.970 66 G HN 0.825 nan 8.290 nan 0.000 0.549 67 D N 1.882 122.296 120.400 0.023 0.000 2.328 67 D HA 0.451 5.091 4.640 -0.000 0.000 0.221 67 D C 0.997 177.331 176.300 0.057 0.000 1.072 67 D CA 1.386 55.404 54.000 0.030 0.000 0.850 67 D CB -0.071 40.737 40.800 0.013 0.000 0.922 67 D HN 1.111 nan 8.370 nan 0.000 0.516 68 G N -0.521 108.337 108.800 0.098 0.000 3.022 68 G HA2 0.649 4.609 3.960 -0.000 0.000 0.284 68 G HA3 0.649 4.609 3.960 -0.000 0.000 0.284 68 G C -1.542 173.435 174.900 0.129 0.000 1.375 68 G CA -0.951 44.228 45.100 0.132 0.000 0.902 68 G HN 0.129 nan 8.290 nan 0.000 0.538 69 L N 0.093 121.373 121.223 0.096 0.000 2.386 69 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 69 L C -0.923 175.922 176.870 -0.043 0.000 0.993 69 L CA -0.670 54.191 54.840 0.035 0.000 0.819 69 L CB 2.370 44.441 42.059 0.019 0.000 1.294 69 L HN 0.430 nan 8.230 nan 0.000 0.414 70 I N 3.029 123.557 120.570 -0.070 0.000 2.686 70 I HA 0.455 4.625 4.170 -0.000 0.000 0.295 70 I C -0.433 175.627 176.117 -0.095 0.000 1.114 70 I CA -0.819 60.382 61.300 -0.164 0.000 1.038 70 I CB 2.349 40.174 38.000 -0.290 0.000 1.238 70 I HN 0.590 nan 8.210 nan 0.000 0.420 71 I N 3.325 123.836 120.570 -0.098 0.000 2.720 71 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 71 I C 0.521 176.607 176.117 -0.052 0.000 1.090 71 I CA -0.076 61.188 61.300 -0.059 0.000 1.384 71 I CB 1.118 39.087 38.000 -0.052 0.000 1.420 71 I HN 0.623 nan 8.210 nan 0.000 0.575 72 T N 1.488 116.023 114.554 -0.032 0.000 2.849 72 T HA 0.440 4.790 4.350 -0.000 0.000 0.276 72 T C 1.227 175.915 174.700 -0.020 0.000 0.971 72 T CA -0.256 61.830 62.100 -0.022 0.000 0.949 72 T CB 1.074 69.935 68.868 -0.012 0.000 1.093 72 T HN 0.832 nan 8.240 nan 0.000 0.545 73 G N -0.324 108.468 108.800 -0.014 0.000 2.422 73 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 73 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 73 G C 1.369 176.264 174.900 -0.008 0.000 1.146 73 G CA 0.865 45.958 45.100 -0.011 0.000 0.769 73 G HN 0.778 nan 8.290 nan 0.000 0.547 74 E N 1.161 121.357 120.200 -0.006 0.000 2.085 74 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 74 E C 2.654 179.251 176.600 -0.005 0.000 0.994 74 E CA 1.433 57.831 56.400 -0.004 0.000 0.801 74 E CB -0.573 29.125 29.700 -0.002 0.000 0.743 74 E HN 0.298 nan 8.360 nan 0.000 0.453 75 A N 0.041 122.856 122.820 -0.008 0.000 2.014 75 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 75 A C 2.111 179.688 177.584 -0.011 0.000 1.163 75 A CA 1.292 53.323 52.037 -0.010 0.000 0.652 75 A CB -0.432 18.559 19.000 -0.014 0.000 0.808 75 A HN 0.174 nan 8.150 nan 0.000 0.449 76 Q N 0.531 120.323 119.800 -0.014 0.000 2.079 76 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 76 Q C 1.380 177.376 176.000 -0.007 0.000 0.974 76 Q CA 1.852 57.647 55.803 -0.014 0.000 0.840 76 Q CB -0.521 28.208 28.738 -0.016 0.000 0.898 76 Q HN 0.634 nan 8.270 nan 0.000 0.430 77 D N -0.169 120.229 120.400 -0.004 0.000 2.087 77 D HA -0.155 4.484 4.640 -0.000 0.000 0.192 77 D C 1.975 178.278 176.300 0.005 0.000 0.993 77 D CA 1.184 55.185 54.000 0.001 0.000 0.828 77 D CB -0.326 40.475 40.800 0.002 0.000 0.968 77 D HN 0.261 nan 8.370 nan 0.000 0.448 78 I N 0.648 121.221 120.570 0.005 0.000 2.194 78 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 78 I C 2.291 178.415 176.117 0.012 0.000 1.093 78 I CA 0.955 62.261 61.300 0.011 0.000 1.355 78 I CB -0.185 37.820 38.000 0.008 0.000 1.046 78 I HN 0.047 nan 8.210 nan 0.000 0.413 79 I N 0.141 120.713 120.570 0.003 0.000 2.439 79 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 79 I C 2.685 178.800 176.117 -0.002 0.000 1.139 79 I CA 1.357 62.656 61.300 -0.002 0.000 1.438 79 I CB -0.363 37.630 38.000 -0.011 0.000 1.085 79 I HN 0.328 nan 8.210 nan 0.000 0.427 80 S N 0.639 116.339 115.700 -0.000 0.000 2.387 80 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 80 S C 1.676 176.282 174.600 0.010 0.000 1.026 80 S CA 1.198 59.399 58.200 0.001 0.000 0.972 80 S CB -0.654 62.546 63.200 0.000 0.000 0.814 80 S HN 0.374 nan 8.310 nan 0.000 0.477 81 N N 2.493 121.204 118.700 0.017 0.000 2.104 81 N HA 0.063 4.803 4.740 -0.000 0.000 0.190 81 N C 1.954 177.493 175.510 0.048 0.000 1.024 81 N CA 1.451 54.519 53.050 0.030 0.000 0.853 81 N CB -0.579 37.927 38.487 0.032 0.000 1.008 81 N HN 0.600 nan 8.380 nan 0.000 0.424 82 A N 0.599 123.449 122.820 0.049 0.000 1.877 82 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 82 A C 2.276 179.863 177.584 0.006 0.000 1.186 82 A CA 1.837 53.919 52.037 0.074 0.000 0.620 82 A CB -1.111 17.926 19.000 0.063 0.000 0.822 82 A HN 0.339 nan 8.150 nan 0.000 0.443 83 A N -1.075 121.734 122.820 -0.018 0.000 1.902 83 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 83 A C 2.317 179.906 177.584 0.009 0.000 1.181 83 A CA 2.342 54.365 52.037 -0.023 0.000 0.623 83 A CB -1.306 17.685 19.000 -0.015 0.000 0.818 83 A HN 0.436 nan 8.150 nan 0.000 0.443 84 T N 0.473 115.034 114.554 0.012 0.000 2.708 84 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 84 T C 1.836 176.547 174.700 0.017 0.000 1.037 84 T CA 1.414 63.521 62.100 0.012 0.000 1.146 84 T CB -0.411 68.466 68.868 0.016 0.000 0.865 84 T HN 0.352 nan 8.240 nan 0.000 0.435 85 L N -0.287 120.967 121.223 0.051 0.000 1.990 85 L HA -0.172 4.167 4.340 -0.000 0.000 0.213 85 L C 2.411 179.312 176.870 0.052 0.000 1.072 85 L CA 1.857 56.761 54.840 0.108 0.000 0.755 85 L CB -0.559 41.648 42.059 0.246 0.000 0.889 85 L HN 0.307 nan 8.230 nan 0.000 0.432 86 Y N 0.354 120.447 120.300 -0.345 0.000 2.181 86 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 86 Y C 2.381 178.124 175.900 -0.262 0.000 1.146 86 Y CA 1.327 59.026 58.100 -0.669 0.000 1.164 86 Y CB -0.281 37.563 38.460 -1.026 0.000 0.982 86 Y HN 0.128 nan 8.280 nan 0.000 0.515 87 A N 0.093 122.812 122.820 -0.169 0.000 1.898 87 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 87 A C 2.110 179.603 177.584 -0.152 0.000 1.181 87 A CA 1.689 53.618 52.037 -0.180 0.000 0.620 87 A CB -0.733 18.231 19.000 -0.059 0.000 0.819 87 A HN 0.638 nan 8.150 nan 0.000 0.442 88 Q N -0.498 119.252 119.800 -0.083 0.000 2.234 88 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 88 Q C 1.715 177.681 176.000 -0.056 0.000 0.980 88 Q CA 1.636 57.410 55.803 -0.049 0.000 0.869 88 Q CB -0.118 28.614 28.738 -0.009 0.000 0.912 88 Q HN 0.778 nan 8.270 nan 0.000 0.436 89 E N -0.091 120.063 120.200 -0.076 0.000 2.250 89 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 89 E C 0.459 176.983 176.600 -0.127 0.000 0.986 89 E CA 0.386 56.752 56.400 -0.058 0.000 0.849 89 E CB 0.346 30.068 29.700 0.036 0.000 0.797 89 E HN 0.357 nan 8.360 nan 0.000 0.482 90 N N 0.157 118.707 118.700 -0.251 0.000 2.517 90 N HA 0.222 4.962 4.740 -0.000 0.000 0.285 90 N C 0.564 175.947 175.510 -0.211 0.000 1.528 90 N CA 0.105 53.001 53.050 -0.258 0.000 0.892 90 N CB 1.349 39.582 38.487 -0.423 0.000 1.356 90 N HN -0.029 nan 8.380 nan 0.000 0.495 91 A N 2.941 125.673 122.820 -0.146 0.000 1.869 91 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 91 A C -0.094 177.442 177.584 -0.080 0.000 1.203 91 A CA 1.726 53.700 52.037 -0.106 0.000 0.638 91 A CB -1.410 17.548 19.000 -0.070 0.000 0.831 91 A HN 0.207 nan 8.150 nan 0.000 0.450 92 P HA -0.072 nan 4.420 nan 0.000 0.225 92 P C 0.642 177.916 177.300 -0.043 0.000 1.156 92 P CA 1.296 64.370 63.100 -0.044 0.000 0.787 92 P CB -0.080 31.600 31.700 -0.034 0.000 0.802 93 E N -0.145 120.019 120.200 -0.060 0.000 2.208 93 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 93 E C 2.152 178.726 176.600 -0.043 0.000 0.988 93 E CA 0.582 56.952 56.400 -0.050 0.000 0.828 93 E CB -0.533 29.130 29.700 -0.062 0.000 0.763 93 E HN 0.236 nan 8.360 nan 0.000 0.478 94 L N 0.193 121.377 121.223 -0.065 0.000 2.109 94 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 94 L C 2.027 178.890 176.870 -0.011 0.000 1.086 94 L CA 0.958 55.780 54.840 -0.031 0.000 0.760 94 L CB -0.284 41.745 42.059 -0.051 0.000 0.910 94 L HN 0.212 nan 8.230 nan 0.000 0.437 95 L N -0.889 120.322 121.223 -0.020 0.000 2.554 95 L HA 0.003 4.343 4.340 -0.000 0.000 0.226 95 L C 1.571 178.436 176.870 -0.008 0.000 1.137 95 L CA 0.045 54.878 54.840 -0.012 0.000 0.863 95 L CB -0.302 41.747 42.059 -0.016 0.000 0.985 95 L HN 0.137 nan 8.230 nan 0.000 0.451 96 K N 0.000 120.395 120.400 -0.008 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 96 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543