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 2o87_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIVKVTDADF DSKVESGVQL VDFWATWCGS CKMIAPVLEE LAADYEGKAD DATA SEQUENCE ILKLDVDENP STAAKYEVMS IPTLIVFKDG QPVDKVVGFQ PKENLAEVLD DATA SEQUENCE KHL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.041 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 3 I N 2.218 122.754 120.570 -0.057 0.000 2.301 3 I HA 0.429 4.599 4.170 -0.001 0.000 0.292 3 I C 0.043 176.122 176.117 -0.064 0.000 1.046 3 I CA -0.470 60.788 61.300 -0.071 0.000 1.282 3 I CB 1.496 39.433 38.000 -0.104 0.000 1.409 3 I HN 0.237 nan 8.210 nan 0.000 0.484 4 V N 7.797 127.677 119.914 -0.056 0.000 2.649 4 V HA 0.193 4.312 4.120 -0.001 0.000 0.292 4 V C 0.301 176.372 176.094 -0.040 0.000 1.055 4 V CA -0.347 61.925 62.300 -0.046 0.000 1.023 4 V CB 1.476 33.269 31.823 -0.049 0.000 0.992 4 V HN 0.781 nan 8.190 nan 0.000 0.480 5 K N 5.075 125.466 120.400 -0.016 0.000 2.249 5 K HA 0.567 4.887 4.320 -0.001 0.000 0.280 5 K C -1.188 175.415 176.600 0.006 0.000 1.033 5 K CA -0.373 55.924 56.287 0.016 0.000 0.946 5 K CB 1.559 34.083 32.500 0.041 0.000 1.005 5 K HN 0.605 nan 8.250 nan 0.000 0.469 6 V N 3.346 123.274 119.914 0.023 0.000 2.876 6 V HA 0.557 4.677 4.120 -0.001 0.000 0.312 6 V C -0.778 175.365 176.094 0.081 0.000 1.085 6 V CA -0.154 62.166 62.300 0.033 0.000 0.945 6 V CB 2.234 34.057 31.823 -0.001 0.000 1.017 6 V HN 1.135 nan 8.190 nan 0.000 0.428 7 T N 0.749 115.363 114.554 0.099 0.000 2.742 7 T HA 0.451 4.800 4.350 -0.001 0.000 0.282 7 T C 0.391 175.161 174.700 0.116 0.000 1.025 7 T CA -0.311 61.839 62.100 0.084 0.000 1.020 7 T CB 1.495 70.393 68.868 0.050 0.000 1.317 7 T HN 0.512 nan 8.240 nan 0.000 0.538 8 D N 0.330 120.767 120.400 0.061 0.000 2.144 8 D HA -0.044 4.596 4.640 -0.001 0.000 0.199 8 D C 2.276 178.626 176.300 0.084 0.000 0.984 8 D CA 1.611 55.642 54.000 0.053 0.000 0.834 8 D CB -0.565 40.246 40.800 0.019 0.000 0.955 8 D HN 0.698 nan 8.370 nan 0.000 0.465 9 A N 1.588 124.448 122.820 0.066 0.000 1.902 9 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 9 A C 1.574 179.198 177.584 0.066 0.000 1.181 9 A CA 1.946 54.017 52.037 0.056 0.000 0.623 9 A CB -0.141 18.882 19.000 0.037 0.000 0.818 9 A HN 0.277 nan 8.150 nan 0.000 0.443 10 D N -2.607 117.838 120.400 0.076 0.000 2.431 10 D HA 0.060 4.699 4.640 -0.001 0.000 0.213 10 D C 1.150 177.481 176.300 0.052 0.000 1.130 10 D CA -0.396 53.633 54.000 0.049 0.000 0.834 10 D CB -0.577 40.232 40.800 0.014 0.000 0.985 10 D HN 0.273 nan 8.370 nan 0.000 0.504 11 F N 2.764 122.692 119.950 -0.037 0.000 2.025 11 F HA -0.231 4.295 4.527 -0.003 0.000 0.297 11 F C 1.651 177.405 175.800 -0.076 0.000 1.132 11 F CA 2.008 59.968 58.000 -0.066 0.000 1.191 11 F CB -0.117 38.866 39.000 -0.029 0.000 0.963 11 F HN -0.170 nan 8.300 nan 0.000 0.481 12 D N -0.702 119.794 120.400 0.161 0.000 2.228 12 D HA -0.207 4.433 4.640 -0.001 0.000 0.203 12 D C 2.390 178.653 176.300 -0.061 0.000 0.988 12 D CA 1.511 55.545 54.000 0.058 0.000 0.864 12 D CB -0.539 40.331 40.800 0.117 0.000 0.928 12 D HN 0.335 nan 8.370 nan 0.000 0.469 13 S N 0.053 115.717 115.700 -0.060 0.000 2.345 13 S HA -0.102 4.367 4.470 -0.001 0.000 0.219 13 S C 1.759 176.281 174.600 -0.131 0.000 1.031 13 S CA 0.779 58.937 58.200 -0.071 0.000 0.984 13 S CB 0.162 63.338 63.200 -0.040 0.000 0.874 13 S HN 0.014 nan 8.310 nan 0.000 0.451 14 K N 0.825 121.106 120.400 -0.197 0.000 2.167 14 K HA 0.152 4.472 4.320 -0.001 0.000 0.203 14 K C 0.428 176.827 176.600 -0.334 0.000 1.052 14 K CA 0.458 56.602 56.287 -0.238 0.000 0.956 14 K CB -0.437 31.913 32.500 -0.250 0.000 0.735 14 K HN 0.303 nan 8.250 nan 0.000 0.451 15 V N 3.138 122.743 119.914 -0.516 0.000 2.270 15 V HA 0.121 4.241 4.120 -0.001 0.000 0.263 15 V C 0.887 176.790 176.094 -0.318 0.000 1.066 15 V CA -0.094 61.857 62.300 -0.581 0.000 0.857 15 V CB 0.416 31.509 31.823 -1.217 0.000 1.099 15 V HN 0.421 nan 8.190 nan 0.000 0.476 16 E N 2.935 123.032 120.200 -0.171 0.000 2.521 16 E HA 0.293 4.643 4.350 -0.001 0.000 0.199 16 E C 0.648 177.228 176.600 -0.033 0.000 1.006 16 E CA 0.495 56.853 56.400 -0.071 0.000 1.630 16 E CB 0.502 30.168 29.700 -0.057 0.000 2.725 16 E HN 0.574 nan 8.360 nan 0.000 1.103 17 S N 0.607 116.280 115.700 -0.046 0.000 2.532 17 S HA 0.728 5.198 4.470 -0.001 0.000 0.299 17 S C 0.522 175.110 174.600 -0.019 0.000 1.105 17 S CA -0.256 57.931 58.200 -0.021 0.000 1.018 17 S CB 1.599 64.787 63.200 -0.020 0.000 1.021 17 S HN 0.876 nan 8.310 nan 0.000 0.483 18 G N 0.191 108.991 108.800 0.000 0.000 2.615 18 G HA2 0.114 4.074 3.960 -0.001 0.000 0.218 18 G HA3 0.114 4.074 3.960 -0.001 0.000 0.218 18 G C -0.670 174.240 174.900 0.017 0.000 1.339 18 G CA -0.189 44.916 45.100 0.008 0.000 0.884 18 G HN 1.647 nan 8.290 nan 0.000 0.559 19 V N 1.246 121.173 119.914 0.023 0.000 2.398 19 V HA 0.688 4.808 4.120 -0.001 0.000 0.286 19 V C 0.097 176.200 176.094 0.014 0.000 1.026 19 V CA -0.165 62.153 62.300 0.030 0.000 0.868 19 V CB 1.399 33.250 31.823 0.048 0.000 0.982 19 V HN 0.802 nan 8.190 nan 0.000 0.443 20 Q N 3.171 122.987 119.800 0.027 0.000 2.397 20 Q HA 0.684 5.024 4.340 -0.001 0.000 0.275 20 Q C -1.285 174.750 176.000 0.058 0.000 1.090 20 Q CA -0.493 55.310 55.803 0.000 0.000 0.809 20 Q CB 2.718 31.406 28.738 -0.083 0.000 1.362 20 Q HN 0.637 nan 8.270 nan 0.000 0.431 21 L N 2.091 123.323 121.223 0.015 0.000 2.298 21 L HA 0.619 4.958 4.340 -0.001 0.000 0.284 21 L C -1.563 175.332 176.870 0.042 0.000 1.013 21 L CA -0.600 54.263 54.840 0.039 0.000 0.824 21 L CB 1.477 43.516 42.059 -0.033 0.000 1.221 21 L HN 0.498 nan 8.230 nan 0.000 0.418 22 V N 4.077 124.074 119.914 0.138 0.000 2.370 22 V HA 0.314 4.434 4.120 -0.001 0.000 0.279 22 V C -0.487 175.649 176.094 0.070 0.000 1.029 22 V CA -0.611 61.722 62.300 0.055 0.000 0.870 22 V CB 1.419 33.296 31.823 0.091 0.000 0.984 22 V HN 0.744 nan 8.190 nan 0.000 0.451 23 D N 4.373 124.762 120.400 -0.019 0.000 2.359 23 D HA 0.349 4.989 4.640 -0.001 0.000 0.230 23 D C -0.740 175.610 176.300 0.084 0.000 1.118 23 D CA -0.222 53.823 54.000 0.074 0.000 0.844 23 D CB 0.462 41.270 40.800 0.013 0.000 1.059 23 D HN 0.265 nan 8.370 nan 0.000 0.493 24 F N 5.545 125.606 119.950 0.185 0.000 2.390 24 F HA 0.373 4.903 4.527 0.004 0.000 0.361 24 F C 0.229 176.139 175.800 0.182 0.000 1.124 24 F CA -0.612 57.487 58.000 0.165 0.000 1.149 24 F CB 0.336 39.392 39.000 0.093 0.000 1.160 24 F HN 0.338 nan 8.300 nan 0.000 0.501 25 W N 2.091 123.399 121.300 0.014 0.000 3.165 25 W HA 0.918 5.576 4.660 -0.003 0.000 0.351 25 W C -1.789 174.597 176.519 -0.222 0.000 1.164 25 W CA -1.915 55.365 57.345 -0.108 0.000 1.074 25 W CB 1.279 30.673 29.460 -0.110 0.000 1.499 25 W HN 0.631 nan 8.180 nan 0.000 0.600 26 A N 0.216 122.594 122.820 -0.738 0.000 2.608 26 A HA 0.493 4.812 4.320 -0.001 0.000 0.292 26 A C 0.504 177.625 177.584 -0.771 0.000 1.066 26 A CA 0.145 51.464 52.037 -1.196 0.000 0.676 26 A CB 0.777 18.881 19.000 -1.493 0.000 1.277 26 A HN 0.913 nan 8.150 nan 0.000 0.413 27 T N -1.587 112.603 114.554 -0.607 0.000 2.833 27 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 27 T C 1.388 176.070 174.700 -0.029 0.000 1.054 27 T CA 1.997 64.046 62.100 -0.084 0.000 1.135 27 T CB -0.479 68.400 68.868 0.018 0.000 0.869 27 T HN 1.025 nan 8.240 nan 0.000 0.466 28 W N 0.595 121.920 121.300 0.041 0.000 3.077 28 W HA 0.386 5.048 4.660 0.003 0.000 0.245 28 W C 0.599 177.159 176.519 0.069 0.000 1.316 28 W CA -1.201 56.171 57.345 0.046 0.000 1.537 28 W CB -1.280 28.189 29.460 0.016 0.000 1.131 28 W HN 0.233 nan 8.180 nan 0.000 0.695 29 C N 3.936 123.114 119.300 -0.205 0.000 2.322 29 C HA 0.531 4.990 4.460 -0.001 0.000 0.343 29 C C 2.146 177.168 174.990 0.053 0.000 1.190 29 C CA 0.544 59.504 59.018 -0.097 0.000 1.704 29 C CB -0.351 27.175 27.740 -0.355 0.000 2.293 29 C HN 0.472 nan 8.230 nan 0.000 0.523 30 G N 3.719 112.585 108.800 0.110 0.000 2.421 30 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.216 30 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.216 30 G C 1.723 176.669 174.900 0.076 0.000 1.171 30 G CA 1.156 46.309 45.100 0.089 0.000 0.775 30 G HN 0.925 nan 8.290 nan 0.000 0.543 31 S N -0.280 115.475 115.700 0.091 0.000 2.447 31 S HA -0.115 4.355 4.470 -0.001 0.000 0.233 31 S C 2.239 176.931 174.600 0.155 0.000 1.006 31 S CA 1.197 59.467 58.200 0.117 0.000 0.957 31 S CB -0.749 62.538 63.200 0.145 0.000 0.773 31 S HN 0.365 nan 8.310 nan 0.000 0.507 32 C N 2.062 121.432 119.300 0.116 0.000 2.440 32 C HA 0.121 4.581 4.460 -0.001 0.000 0.278 32 C C 3.401 178.432 174.990 0.068 0.000 1.295 32 C CA 1.104 60.190 59.018 0.113 0.000 1.738 32 C CB -1.406 26.424 27.740 0.151 0.000 1.987 32 C HN 0.854 nan 8.230 nan 0.000 0.492 33 K N -0.177 120.261 120.400 0.063 0.000 2.148 33 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 33 K C 1.594 178.217 176.600 0.039 0.000 1.050 33 K CA 1.849 58.149 56.287 0.022 0.000 0.942 33 K CB -0.639 31.882 32.500 0.035 0.000 0.724 33 K HN 0.434 nan 8.250 nan 0.000 0.446 34 M N 0.192 119.843 119.600 0.086 0.000 2.175 34 M HA 0.215 4.695 4.480 -0.001 0.000 0.264 34 M C 1.992 178.471 176.300 0.299 0.000 1.063 34 M CA 1.005 56.382 55.300 0.127 0.000 1.119 34 M CB -0.017 32.605 32.600 0.037 0.000 1.377 34 M HN 0.372 nan 8.290 nan 0.000 0.415 35 I N -1.026 119.707 120.570 0.271 0.000 2.617 35 I HA -0.159 4.011 4.170 -0.001 0.000 0.256 35 I C 2.256 178.381 176.117 0.013 0.000 1.167 35 I CA 0.647 62.030 61.300 0.139 0.000 1.469 35 I CB -0.564 37.454 38.000 0.030 0.000 1.098 35 I HN 0.254 nan 8.210 nan 0.000 0.436 36 A N 2.548 125.349 122.820 -0.030 0.000 1.881 36 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 36 A C 0.203 177.741 177.584 -0.076 0.000 1.215 36 A CA 2.424 54.394 52.037 -0.112 0.000 0.648 36 A CB -2.244 16.656 19.000 -0.167 0.000 0.832 36 A HN 0.298 nan 8.150 nan 0.000 0.455 37 P HA -0.095 nan 4.420 nan 0.000 0.218 37 P C 1.543 178.837 177.300 -0.010 0.000 1.148 37 P CA 1.675 64.764 63.100 -0.018 0.000 0.822 37 P CB -0.277 31.428 31.700 0.007 0.000 0.784 38 V N 0.385 120.300 119.914 0.001 0.000 2.407 38 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 38 V C 2.833 178.901 176.094 -0.043 0.000 1.055 38 V CA 1.492 63.782 62.300 -0.017 0.000 1.049 38 V CB -1.168 30.623 31.823 -0.054 0.000 0.662 38 V HN 0.026 nan 8.190 nan 0.000 0.455 39 L N -0.391 120.794 121.223 -0.063 0.000 2.109 39 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 39 L C 2.578 179.415 176.870 -0.054 0.000 1.086 39 L CA 1.479 56.276 54.840 -0.072 0.000 0.760 39 L CB -0.647 41.354 42.059 -0.097 0.000 0.910 39 L HN 0.368 nan 8.230 nan 0.000 0.437 40 E N 0.232 120.399 120.200 -0.055 0.000 2.153 40 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 40 E C 2.318 178.907 176.600 -0.018 0.000 0.988 40 E CA 1.433 57.807 56.400 -0.043 0.000 0.811 40 E CB -0.053 29.618 29.700 -0.048 0.000 0.746 40 E HN 0.652 nan 8.360 nan 0.000 0.466 41 E N 1.231 121.426 120.200 -0.009 0.000 2.051 41 E HA -0.093 4.257 4.350 -0.001 0.000 0.189 41 E C 1.883 178.504 176.600 0.034 0.000 0.979 41 E CA 0.879 57.284 56.400 0.010 0.000 0.803 41 E CB -0.839 28.868 29.700 0.011 0.000 0.761 41 E HN 0.120 nan 8.360 nan 0.000 0.451 42 L N 0.696 121.937 121.223 0.030 0.000 2.079 42 L HA 0.011 4.351 4.340 -0.001 0.000 0.210 42 L C 2.775 179.715 176.870 0.116 0.000 1.081 42 L CA 2.259 57.142 54.840 0.072 0.000 0.752 42 L CB -0.667 41.381 42.059 -0.018 0.000 0.896 42 L HN 0.355 nan 8.230 nan 0.000 0.433 43 A N -0.789 122.057 122.820 0.044 0.000 1.978 43 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 43 A C 2.414 180.041 177.584 0.071 0.000 1.170 43 A CA 1.818 53.881 52.037 0.043 0.000 0.636 43 A CB -0.992 18.006 19.000 -0.003 0.000 0.810 43 A HN 0.577 nan 8.150 nan 0.000 0.448 44 A N -0.087 122.767 122.820 0.056 0.000 1.898 44 A HA -0.069 4.251 4.320 -0.001 0.000 0.214 44 A C 1.663 179.271 177.584 0.039 0.000 1.183 44 A CA 1.551 53.609 52.037 0.036 0.000 0.622 44 A CB -0.447 18.563 19.000 0.016 0.000 0.824 44 A HN 0.412 nan 8.150 nan 0.000 0.444 45 D N -1.381 119.065 120.400 0.078 0.000 2.263 45 D HA -0.105 4.535 4.640 -0.001 0.000 0.208 45 D C 0.210 176.407 176.300 -0.172 0.000 0.971 45 D CA 1.168 55.165 54.000 -0.005 0.000 0.867 45 D CB -0.211 40.636 40.800 0.078 0.000 0.929 45 D HN 0.612 nan 8.370 nan 0.000 0.492 46 Y N 0.371 120.662 120.300 -0.015 0.000 2.720 46 Y HA 0.200 4.749 4.550 -0.002 0.000 0.268 46 Y C 0.353 176.244 175.900 -0.014 0.000 1.142 46 Y CA -0.764 57.328 58.100 -0.012 0.000 1.193 46 Y CB -0.109 38.345 38.460 -0.010 0.000 1.176 46 Y HN -0.175 nan 8.280 nan 0.000 0.542 47 E N 0.657 120.892 120.200 0.059 0.000 2.493 47 E HA 0.254 4.603 4.350 -0.001 0.000 0.255 47 E C 1.230 177.840 176.600 0.016 0.000 0.999 47 E CA 1.172 57.591 56.400 0.031 0.000 0.934 47 E CB 0.071 29.775 29.700 0.006 0.000 0.940 47 E HN 0.702 nan 8.360 nan 0.000 0.473 48 G N 2.520 111.334 108.800 0.023 0.000 2.225 48 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.254 48 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.254 48 G C 0.925 175.841 174.900 0.027 0.000 0.988 48 G CA 0.795 45.903 45.100 0.014 0.000 0.625 48 G HN 0.722 nan 8.290 nan 0.000 0.527 49 K N -0.945 119.491 120.400 0.060 0.000 2.286 49 K HA 0.878 5.198 4.320 -0.001 0.000 0.203 49 K C 1.136 177.810 176.600 0.125 0.000 1.078 49 K CA 2.141 58.486 56.287 0.096 0.000 0.957 49 K CB 0.179 32.753 32.500 0.124 0.000 1.018 49 K HN 2.145 nan 8.250 nan 0.000 0.484 50 A N 1.104 124.014 122.820 0.150 0.000 2.556 50 A HA 0.636 4.955 4.320 -0.001 0.000 0.294 50 A C -1.999 175.611 177.584 0.043 0.000 1.091 50 A CA -0.557 51.530 52.037 0.083 0.000 0.704 50 A CB 1.388 20.420 19.000 0.054 0.000 1.300 50 A HN 0.229 nan 8.150 nan 0.000 0.406 51 D N 0.652 121.051 120.400 -0.001 0.000 2.185 51 D HA 0.605 5.244 4.640 -0.001 0.000 0.247 51 D C -0.663 175.610 176.300 -0.045 0.000 1.027 51 D CA 0.172 54.157 54.000 -0.026 0.000 0.861 51 D CB 1.595 42.364 40.800 -0.051 0.000 1.202 51 D HN 0.408 nan 8.370 nan 0.000 0.453 52 I N 2.109 122.649 120.570 -0.050 0.000 2.389 52 I HA 0.327 4.496 4.170 -0.001 0.000 0.288 52 I C -0.444 175.628 176.117 -0.074 0.000 0.999 52 I CA -0.651 60.612 61.300 -0.062 0.000 1.129 52 I CB 1.153 39.117 38.000 -0.061 0.000 1.288 52 I HN 0.053 nan 8.210 nan 0.000 0.444 53 L N 5.883 127.056 121.223 -0.084 0.000 2.323 53 L HA 0.635 4.974 4.340 -0.001 0.000 0.265 53 L C -0.516 176.306 176.870 -0.080 0.000 1.012 53 L CA -1.015 53.770 54.840 -0.092 0.000 0.820 53 L CB 1.957 43.937 42.059 -0.133 0.000 1.334 53 L HN 0.452 nan 8.230 nan 0.000 0.427 54 K N 2.255 122.626 120.400 -0.049 0.000 2.345 54 K HA 0.654 4.974 4.320 -0.001 0.000 0.255 54 K C -1.475 175.190 176.600 0.109 0.000 0.934 54 K CA -0.597 55.704 56.287 0.023 0.000 0.801 54 K CB 2.987 35.467 32.500 -0.034 0.000 1.137 54 K HN 0.422 nan 8.250 nan 0.000 0.424 55 L N 2.727 124.009 121.223 0.099 0.000 2.406 55 L HA 0.282 4.622 4.340 -0.001 0.000 0.270 55 L C -0.953 175.871 176.870 -0.078 0.000 0.982 55 L CA -0.623 54.203 54.840 -0.024 0.000 0.843 55 L CB 1.347 43.239 42.059 -0.277 0.000 1.225 55 L HN 0.593 nan 8.230 nan 0.000 0.412 56 D N 3.947 124.244 120.400 -0.172 0.000 2.342 56 D HA 0.007 4.647 4.640 -0.001 0.000 0.260 56 D C 1.350 177.469 176.300 -0.303 0.000 1.278 56 D CA 0.043 53.688 54.000 -0.592 0.000 0.910 56 D CB 1.641 42.139 40.800 -0.503 0.000 1.079 56 D HN 0.514 nan 8.370 nan 0.000 0.496 57 V N 1.895 121.659 119.914 -0.251 0.000 2.594 57 V HA -0.188 3.931 4.120 -0.001 0.000 0.253 57 V C 1.391 177.477 176.094 -0.013 0.000 1.069 57 V CA 1.377 63.658 62.300 -0.032 0.000 1.082 57 V CB -0.248 31.619 31.823 0.073 0.000 0.680 57 V HN 0.327 nan 8.190 nan 0.000 0.469 58 D N 0.555 120.923 120.400 -0.053 0.000 2.144 58 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 58 D C 2.216 178.510 176.300 -0.011 0.000 0.978 58 D CA 1.591 55.605 54.000 0.023 0.000 0.833 58 D CB -0.064 40.775 40.800 0.066 0.000 0.961 58 D HN 0.634 nan 8.370 nan 0.000 0.470 59 E N 0.211 120.378 120.200 -0.055 0.000 2.474 59 E HA 0.085 4.435 4.350 -0.001 0.000 0.194 59 E C 0.375 176.964 176.600 -0.018 0.000 1.041 59 E CA 0.006 56.386 56.400 -0.033 0.000 0.874 59 E CB 0.041 29.715 29.700 -0.042 0.000 0.914 59 E HN 0.331 nan 8.360 nan 0.000 0.498 60 N N 0.465 119.154 118.700 -0.018 0.000 2.672 60 N HA 0.113 4.853 4.740 -0.001 0.000 0.295 60 N C -2.274 173.244 175.510 0.014 0.000 1.924 60 N CA -0.853 52.195 53.050 -0.003 0.000 0.851 60 N CB 1.556 40.037 38.487 -0.009 0.000 1.281 60 N HN 0.233 nan 8.380 nan 0.000 0.494 61 P HA -0.159 nan 4.420 nan 0.000 0.218 61 P C 1.481 178.789 177.300 0.014 0.000 1.149 61 P CA 1.247 64.363 63.100 0.026 0.000 0.817 61 P CB 0.373 32.084 31.700 0.018 0.000 0.785 62 S N -0.685 115.013 115.700 -0.003 0.000 2.368 62 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 62 S C 2.050 176.627 174.600 -0.037 0.000 1.029 62 S CA 1.842 60.029 58.200 -0.022 0.000 0.988 62 S CB -1.981 61.205 63.200 -0.025 0.000 0.838 62 S HN 0.102 nan 8.310 nan 0.000 0.462 63 T N 2.496 117.029 114.554 -0.036 0.000 2.821 63 T HA 0.145 4.495 4.350 -0.001 0.000 0.267 63 T C 2.177 176.946 174.700 0.114 0.000 1.046 63 T CA 1.241 63.305 62.100 -0.061 0.000 1.139 63 T CB -0.731 67.993 68.868 -0.240 0.000 0.871 63 T HN 0.632 nan 8.240 nan 0.000 0.454 64 A N 1.380 124.285 122.820 0.142 0.000 1.898 64 A HA 0.195 4.515 4.320 -0.001 0.000 0.216 64 A C 2.620 180.209 177.584 0.008 0.000 1.181 64 A CA 1.718 53.836 52.037 0.134 0.000 0.620 64 A CB -1.006 18.075 19.000 0.136 0.000 0.819 64 A HN 0.498 nan 8.150 nan 0.000 0.442 65 A N -0.111 122.703 122.820 -0.010 0.000 1.898 65 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 65 A C 2.119 179.643 177.584 -0.101 0.000 1.181 65 A CA 1.923 53.932 52.037 -0.047 0.000 0.620 65 A CB -0.484 18.491 19.000 -0.041 0.000 0.819 65 A HN 0.544 nan 8.150 nan 0.000 0.442 66 K N -1.552 118.752 120.400 -0.159 0.000 2.152 66 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 66 K C 0.549 176.847 176.600 -0.503 0.000 1.048 66 K CA 1.657 57.736 56.287 -0.346 0.000 0.933 66 K CB -0.265 31.953 32.500 -0.470 0.000 0.721 66 K HN 0.604 nan 8.250 nan 0.000 0.447 67 Y N 1.205 121.473 120.300 -0.052 0.000 2.625 67 Y HA 0.156 4.706 4.550 -0.000 0.000 0.285 67 Y C -0.320 175.496 175.900 -0.140 0.000 1.168 67 Y CA -0.478 57.579 58.100 -0.072 0.000 1.250 67 Y CB 0.615 39.052 38.460 -0.038 0.000 1.130 67 Y HN 0.065 nan 8.280 nan 0.000 0.526 68 E N -1.066 119.104 120.200 -0.050 0.000 2.440 68 E HA -0.191 4.159 4.350 -0.001 0.000 0.246 68 E C -0.583 175.965 176.600 -0.087 0.000 1.165 68 E CA 0.440 56.806 56.400 -0.058 0.000 0.726 68 E CB -1.865 27.810 29.700 -0.041 0.000 1.271 68 E HN 0.145 nan 8.360 nan 0.000 0.397 69 V N 1.884 121.711 119.914 -0.144 0.000 2.370 69 V HA 0.003 4.122 4.120 -0.001 0.000 0.257 69 V C 1.611 177.659 176.094 -0.076 0.000 1.064 69 V CA 0.174 62.355 62.300 -0.198 0.000 0.975 69 V CB 0.642 32.208 31.823 -0.429 0.000 1.067 69 V HN 0.190 nan 8.190 nan 0.000 0.485 70 M N 2.569 122.146 119.600 -0.039 0.000 2.412 70 M HA 0.137 4.617 4.480 -0.001 0.000 0.263 70 M C 1.072 177.400 176.300 0.046 0.000 1.122 70 M CA 0.774 56.076 55.300 0.004 0.000 1.179 70 M CB -0.380 32.220 32.600 0.000 0.000 1.335 70 M HN 0.706 nan 8.290 nan 0.000 0.465 71 S N 1.130 116.857 115.700 0.046 0.000 2.648 71 S HA 0.883 5.352 4.470 -0.001 0.000 0.305 71 S C -0.277 174.378 174.600 0.092 0.000 1.094 71 S CA -0.932 57.322 58.200 0.091 0.000 0.983 71 S CB 2.361 65.607 63.200 0.077 0.000 1.101 71 S HN 0.345 nan 8.310 nan 0.000 0.514 72 I N -2.583 118.063 120.570 0.127 0.000 2.994 72 I HA 0.669 4.839 4.170 -0.001 0.000 0.306 72 I C -2.946 173.236 176.117 0.107 0.000 1.195 72 I CA -2.835 58.530 61.300 0.107 0.000 1.001 72 I CB 2.195 40.244 38.000 0.081 0.000 1.244 72 I HN 0.470 nan 8.210 nan 0.000 0.437 73 P HA 0.212 nan 4.420 nan 0.000 0.271 73 P C -0.727 176.643 177.300 0.116 0.000 1.218 73 P CA 0.226 63.402 63.100 0.126 0.000 0.780 73 P CB 1.118 32.892 31.700 0.124 0.000 0.901 74 T N 2.847 117.494 114.554 0.155 0.000 2.886 74 T HA 0.545 4.895 4.350 -0.001 0.000 0.292 74 T C -0.335 174.503 174.700 0.229 0.000 1.012 74 T CA -0.434 61.735 62.100 0.115 0.000 0.982 74 T CB 0.831 69.697 68.868 -0.003 0.000 1.018 74 T HN 0.228 nan 8.240 nan 0.000 0.451 75 L N 3.738 125.054 121.223 0.154 0.000 2.362 75 L HA 0.672 5.012 4.340 -0.001 0.000 0.275 75 L C -0.798 176.157 176.870 0.140 0.000 0.998 75 L CA -0.856 54.093 54.840 0.181 0.000 0.820 75 L CB 1.809 43.913 42.059 0.075 0.000 1.270 75 L HN 0.486 nan 8.230 nan 0.000 0.415 76 I N 3.089 123.793 120.570 0.223 0.000 2.465 76 I HA 0.383 4.553 4.170 -0.001 0.000 0.291 76 I C -0.537 175.608 176.117 0.047 0.000 1.014 76 I CA -0.951 60.394 61.300 0.076 0.000 1.093 76 I CB 2.529 40.570 38.000 0.067 0.000 1.267 76 I HN 0.192 nan 8.210 nan 0.000 0.431 77 V N 6.505 126.347 119.914 -0.120 0.000 2.406 77 V HA 0.321 4.441 4.120 -0.001 0.000 0.272 77 V C -0.389 175.548 176.094 -0.261 0.000 1.043 77 V CA -0.220 62.015 62.300 -0.109 0.000 0.915 77 V CB 0.715 32.452 31.823 -0.144 0.000 0.988 77 V HN 0.349 nan 8.190 nan 0.000 0.466 78 F N 3.804 123.682 119.950 -0.119 0.000 2.450 78 F HA 0.637 5.164 4.527 0.001 0.000 0.332 78 F C 0.270 176.002 175.800 -0.113 0.000 1.093 78 F CA -0.622 57.309 58.000 -0.115 0.000 1.003 78 F CB 1.745 40.681 39.000 -0.107 0.000 1.151 78 F HN 0.288 nan 8.300 nan 0.000 0.474 79 K N 2.276 122.717 120.400 0.068 0.000 2.541 79 K HA 0.220 4.540 4.320 -0.001 0.000 0.250 79 K C -1.209 175.427 176.600 0.061 0.000 0.950 79 K CA -0.536 55.769 56.287 0.031 0.000 0.805 79 K CB 0.971 33.454 32.500 -0.028 0.000 1.166 79 K HN 0.647 nan 8.250 nan 0.000 0.430 80 D N 3.629 124.059 120.400 0.051 0.000 2.704 80 D HA -0.202 4.438 4.640 -0.001 0.000 0.232 80 D C 0.666 177.012 176.300 0.076 0.000 1.183 80 D CA 1.828 55.856 54.000 0.046 0.000 0.647 80 D CB -0.993 39.829 40.800 0.037 0.000 1.013 80 D HN 1.109 nan 8.370 nan 0.000 0.415 81 G N -0.473 108.387 108.800 0.100 0.000 2.196 81 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.268 81 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.268 81 G C 0.156 175.252 174.900 0.326 0.000 0.975 81 G CA 0.500 45.696 45.100 0.159 0.000 0.648 81 G HN 0.448 nan 8.290 nan 0.000 0.538 82 Q N 0.287 120.252 119.800 0.275 0.000 2.337 82 Q HA 0.420 4.760 4.340 -0.001 0.000 0.266 82 Q C -2.605 173.372 176.000 -0.039 0.000 1.023 82 Q CA -2.016 53.903 55.803 0.193 0.000 0.829 82 Q CB 2.783 31.571 28.738 0.084 0.000 1.306 82 Q HN 0.289 nan 8.270 nan 0.000 0.449 83 P HA 0.016 nan 4.420 nan 0.000 0.276 83 P C 0.493 177.566 177.300 -0.379 0.000 1.253 83 P CA 0.078 62.712 63.100 -0.777 0.000 0.766 83 P CB 0.778 32.083 31.700 -0.658 0.000 0.845 84 V N -0.643 119.028 119.914 -0.405 0.000 3.556 84 V HA 0.455 4.575 4.120 -0.001 0.000 0.287 84 V C 0.132 176.065 176.094 -0.268 0.000 1.422 84 V CA 0.376 62.491 62.300 -0.309 0.000 1.038 84 V CB 0.292 31.880 31.823 -0.390 0.000 0.850 84 V HN 0.323 nan 8.190 nan 0.000 0.437 85 D N 0.329 120.569 120.400 -0.266 0.000 2.654 85 D HA 0.458 5.098 4.640 -0.001 0.000 0.231 85 D C -1.675 174.562 176.300 -0.104 0.000 1.239 85 D CA -0.348 53.591 54.000 -0.102 0.000 0.790 85 D CB 3.135 43.973 40.800 0.063 0.000 1.480 85 D HN 0.284 nan 8.370 nan 0.000 0.442 86 K N 1.422 121.793 120.400 -0.048 0.000 2.513 86 K HA 0.600 4.920 4.320 -0.001 0.000 0.251 86 K C -1.808 174.784 176.600 -0.014 0.000 0.939 86 K CA -0.664 55.598 56.287 -0.042 0.000 0.793 86 K CB 1.871 34.338 32.500 -0.055 0.000 1.241 86 K HN 0.134 nan 8.250 nan 0.000 0.431 87 V N 4.054 123.966 119.914 -0.004 0.000 2.540 87 V HA 0.469 4.589 4.120 -0.001 0.000 0.302 87 V C -0.668 175.432 176.094 0.009 0.000 1.035 87 V CA -0.856 61.443 62.300 -0.002 0.000 0.873 87 V CB 1.809 33.624 31.823 -0.013 0.000 0.992 87 V HN 0.535 nan 8.190 nan 0.000 0.428 88 V N 3.344 123.264 119.914 0.011 0.000 2.715 88 V HA 0.976 5.096 4.120 -0.001 0.000 0.310 88 V C 0.685 176.803 176.094 0.040 0.000 1.054 88 V CA 0.310 62.627 62.300 0.027 0.000 0.928 88 V CB 1.187 33.025 31.823 0.024 0.000 1.007 88 V HN 1.372 nan 8.190 nan 0.000 0.437 89 G N 2.591 111.429 108.800 0.064 0.000 2.796 89 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.226 89 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.226 89 G C -0.605 174.358 174.900 0.104 0.000 1.381 89 G CA -0.036 45.124 45.100 0.100 0.000 0.867 89 G HN 1.107 nan 8.290 nan 0.000 0.552 90 F N 1.279 121.247 119.950 0.030 0.000 2.563 90 F HA 0.528 5.053 4.527 -0.003 0.000 0.363 90 F C 0.642 176.453 175.800 0.018 0.000 1.123 90 F CA 0.484 58.498 58.000 0.023 0.000 1.307 90 F CB 0.706 39.718 39.000 0.020 0.000 1.115 90 F HN 0.529 nan 8.300 nan 0.000 0.592 91 Q N 6.865 126.111 119.800 -0.923 0.000 2.309 91 Q HA 0.314 4.654 4.340 -0.001 0.000 0.273 91 Q C -2.627 172.928 176.000 -0.741 0.000 1.040 91 Q CA -1.819 53.659 55.803 -0.543 0.000 0.834 91 Q CB 2.080 30.651 28.738 -0.279 0.000 1.345 91 Q HN 0.418 nan 8.270 nan 0.000 0.414 92 P HA 0.019 nan 4.420 nan 0.000 0.274 92 P C 0.675 177.893 177.300 -0.136 0.000 1.246 92 P CA -0.219 62.787 63.100 -0.158 0.000 0.795 92 P CB 1.316 33.030 31.700 0.024 0.000 1.006 93 K N 1.677 122.034 120.400 -0.073 0.000 2.059 93 K HA -0.264 4.055 4.320 -0.001 0.000 0.212 93 K C 2.352 178.936 176.600 -0.028 0.000 1.050 93 K CA 2.690 58.949 56.287 -0.047 0.000 0.927 93 K CB -1.544 30.954 32.500 -0.003 0.000 0.714 93 K HN 0.728 nan 8.250 nan 0.000 0.447 94 E N 1.251 121.445 120.200 -0.010 0.000 2.033 94 E HA -0.283 4.067 4.350 -0.001 0.000 0.199 94 E C 1.993 178.585 176.600 -0.013 0.000 1.011 94 E CA 1.971 58.372 56.400 0.002 0.000 0.815 94 E CB -1.164 28.541 29.700 0.008 0.000 0.755 94 E HN 0.712 nan 8.360 nan 0.000 0.451 95 N N 0.320 119.001 118.700 -0.032 0.000 2.094 95 N HA -0.108 4.632 4.740 -0.001 0.000 0.191 95 N C 2.088 177.564 175.510 -0.055 0.000 1.023 95 N CA 1.661 54.687 53.050 -0.041 0.000 0.857 95 N CB -0.270 38.187 38.487 -0.051 0.000 1.013 95 N HN 0.454 nan 8.380 nan 0.000 0.426 96 L N 0.680 121.855 121.223 -0.080 0.000 2.093 96 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 96 L C 2.503 179.307 176.870 -0.109 0.000 1.085 96 L CA 0.961 55.742 54.840 -0.099 0.000 0.755 96 L CB -0.481 41.503 42.059 -0.125 0.000 0.904 96 L HN 0.111 nan 8.230 nan 0.000 0.435 97 A N -0.207 122.572 122.820 -0.069 0.000 1.930 97 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 97 A C 2.283 179.869 177.584 0.003 0.000 1.175 97 A CA 1.727 53.748 52.037 -0.026 0.000 0.627 97 A CB -0.547 18.534 19.000 0.134 0.000 0.815 97 A HN 0.316 nan 8.150 nan 0.000 0.443 98 E N -0.547 119.649 120.200 -0.007 0.000 2.153 98 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 98 E C 1.930 178.502 176.600 -0.046 0.000 0.988 98 E CA 1.407 57.798 56.400 -0.014 0.000 0.811 98 E CB -0.510 29.179 29.700 -0.018 0.000 0.746 98 E HN 0.453 nan 8.360 nan 0.000 0.466 99 V N 0.537 120.419 119.914 -0.053 0.000 2.488 99 V HA -0.060 4.059 4.120 -0.001 0.000 0.246 99 V C 2.585 178.661 176.094 -0.030 0.000 1.046 99 V CA 1.580 63.852 62.300 -0.047 0.000 1.053 99 V CB -0.431 31.386 31.823 -0.011 0.000 0.679 99 V HN 0.405 nan 8.190 nan 0.000 0.458 100 L N -0.266 120.918 121.223 -0.065 0.000 2.044 100 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 100 L C 2.382 179.262 176.870 0.016 0.000 1.075 100 L CA 1.500 56.303 54.840 -0.063 0.000 0.747 100 L CB -0.735 41.105 42.059 -0.364 0.000 0.903 100 L HN 0.325 nan 8.230 nan 0.000 0.435 101 D N -0.362 120.064 120.400 0.043 0.000 2.221 101 D HA -0.185 4.455 4.640 -0.001 0.000 0.204 101 D C 2.108 178.388 176.300 -0.034 0.000 0.982 101 D CA 0.999 55.041 54.000 0.070 0.000 0.857 101 D CB -0.107 40.740 40.800 0.078 0.000 0.934 101 D HN 0.042 nan 8.370 nan 0.000 0.475 102 K N 0.369 120.677 120.400 -0.154 0.000 2.555 102 K HA -0.081 4.238 4.320 -0.001 0.000 0.193 102 K C 0.956 177.251 176.600 -0.508 0.000 1.032 102 K CA 0.681 56.769 56.287 -0.331 0.000 1.004 102 K CB -0.395 31.840 32.500 -0.443 0.000 0.804 102 K HN 0.437 nan 8.250 nan 0.000 0.496 103 H N -1.819 117.257 119.070 0.009 0.000 3.535 103 H HA 0.367 4.923 4.556 -0.001 0.000 0.260 103 H C 0.479 175.821 175.328 0.022 0.000 1.173 103 H CA -0.254 55.799 56.048 0.008 0.000 1.168 103 H CB 0.258 30.017 29.762 -0.006 0.000 1.568 103 H HN 0.181 nan 8.280 nan 0.000 0.602 104 L N 0.000 121.295 121.223 0.119 0.000 2.949 104 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 104 L CA 0.000 54.901 54.840 0.102 0.000 0.813 104 L CB 0.000 42.134 42.059 0.125 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502