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 2wt8_1_D DATA FIRST_RESID 4 DATA SEQUENCE PILKDVVAYV EVWSSNGTEN YSKTFTTQLV DXGAKVSKTF NKQVTHVIFK DATA SEQUENCE DGYQSTWDKA QKRGVKLVSV LWVEKCRTAG AHIDESLFPA AN 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 0.000 177.310 177.300 0.016 0.000 1.155 4 P CA 0.000 63.105 63.100 0.009 0.000 0.800 4 P CB 0.000 31.711 31.700 0.018 0.000 0.726 5 I N 0.319 120.884 120.570 -0.009 0.000 2.185 5 I HA -0.201 3.969 4.170 0.000 0.000 0.246 5 I C 1.286 177.402 176.117 -0.001 0.000 1.088 5 I CA 1.473 62.765 61.300 -0.013 0.000 1.347 5 I CB -0.046 37.907 38.000 -0.077 0.000 1.041 5 I HN 0.102 nan 8.210 nan 0.000 0.415 6 L N 0.831 122.027 121.223 -0.045 0.000 3.108 6 L HA 0.206 4.546 4.340 0.000 0.000 0.251 6 L C 0.731 177.613 176.870 0.021 0.000 1.315 6 L CA -0.529 54.270 54.840 -0.069 0.000 1.048 6 L CB -0.272 41.682 42.059 -0.173 0.000 1.432 6 L HN 0.046 nan 8.230 nan 0.000 0.543 7 K N 0.180 120.623 120.400 0.071 0.000 2.524 7 K HA 0.025 4.345 4.320 0.000 0.000 0.279 7 K C 0.853 177.512 176.600 0.099 0.000 0.993 7 K CA 0.630 56.960 56.287 0.071 0.000 1.030 7 K CB -0.163 32.379 32.500 0.069 0.000 0.891 7 K HN 0.502 nan 8.250 nan 0.000 0.488 8 D N -1.235 119.211 120.400 0.076 0.000 2.911 8 D HA -0.141 4.499 4.640 0.000 0.000 0.199 8 D C -0.184 176.180 176.300 0.107 0.000 1.041 8 D CA 1.265 55.319 54.000 0.090 0.000 1.013 8 D CB -1.936 38.924 40.800 0.101 0.000 1.093 8 D HN 0.447 nan 8.370 nan 0.000 0.431 9 V N 1.632 121.589 119.914 0.072 0.000 2.470 9 V HA 0.252 4.372 4.120 0.000 0.000 0.276 9 V C 0.781 176.896 176.094 0.035 0.000 1.040 9 V CA -0.241 62.062 62.300 0.006 0.000 1.008 9 V CB 1.759 33.474 31.823 -0.181 0.000 0.990 9 V HN -0.040 nan 8.190 nan 0.000 0.477 10 V N 5.399 125.371 119.914 0.096 0.000 2.326 10 V HA 0.652 4.772 4.120 0.000 0.000 0.281 10 V C 0.420 176.581 176.094 0.112 0.000 1.015 10 V CA -0.511 61.846 62.300 0.094 0.000 0.823 10 V CB 1.284 33.169 31.823 0.104 0.000 1.009 10 V HN 0.942 nan 8.190 nan 0.000 0.436 11 A N 4.761 127.633 122.820 0.087 0.000 2.301 11 A HA 0.759 5.079 4.320 0.000 0.000 0.312 11 A C -1.189 176.467 177.584 0.120 0.000 1.182 11 A CA -0.442 51.649 52.037 0.089 0.000 0.826 11 A CB 0.738 19.772 19.000 0.057 0.000 1.134 11 A HN 0.822 nan 8.150 nan 0.000 0.501 12 Y N 2.574 122.838 120.300 -0.060 0.000 2.335 12 Y HA 0.554 5.104 4.550 -0.000 0.000 0.338 12 Y C -0.925 174.946 175.900 -0.049 0.000 0.977 12 Y CA -0.924 57.131 58.100 -0.074 0.000 1.114 12 Y CB 1.632 39.968 38.460 -0.207 0.000 1.182 12 Y HN 0.437 nan 8.280 nan 0.000 0.463 13 V N 6.423 125.949 119.914 -0.646 0.000 2.417 13 V HA 0.379 4.499 4.120 0.000 0.000 0.291 13 V C -0.658 175.108 176.094 -0.547 0.000 1.024 13 V CA -0.811 61.218 62.300 -0.452 0.000 0.861 13 V CB 1.466 33.167 31.823 -0.203 0.000 0.985 13 V HN 0.805 nan 8.190 nan 0.000 0.436 14 E N 3.683 123.695 120.200 -0.313 0.000 2.731 14 E HA 0.515 4.865 4.350 0.000 0.000 0.248 14 E C -1.780 174.793 176.600 -0.045 0.000 1.084 14 E CA -0.151 56.201 56.400 -0.080 0.000 0.776 14 E CB 1.671 31.416 29.700 0.076 0.000 1.404 14 E HN 0.514 nan 8.360 nan 0.000 0.395 15 V N 4.170 124.083 119.914 -0.002 0.000 2.409 15 V HA 0.484 4.604 4.120 0.000 0.000 0.290 15 V C -0.938 175.191 176.094 0.058 0.000 1.017 15 V CA -0.583 61.718 62.300 0.003 0.000 0.841 15 V CB 0.671 32.488 31.823 -0.010 0.000 1.003 15 V HN 0.527 nan 8.190 nan 0.000 0.426 16 W N 1.920 123.184 121.300 -0.059 0.000 2.882 16 W HA 0.648 5.309 4.660 0.000 0.000 0.345 16 W C 0.579 177.111 176.519 0.022 0.000 1.125 16 W CA -0.590 56.768 57.345 0.021 0.000 1.167 16 W CB 1.848 31.248 29.460 -0.100 0.000 1.431 16 W HN 0.589 nan 8.180 nan 0.000 0.543 17 S N -0.276 115.638 115.700 0.357 0.000 2.579 17 S HA 0.045 4.515 4.470 0.000 0.000 0.275 17 S C 1.328 176.017 174.600 0.148 0.000 1.345 17 S CA 0.134 58.458 58.200 0.207 0.000 1.031 17 S CB 1.373 64.726 63.200 0.254 0.000 0.892 17 S HN 0.613 nan 8.310 nan 0.000 0.529 18 S N 1.878 117.620 115.700 0.069 0.000 2.419 18 S HA -0.221 4.249 4.470 0.000 0.000 0.235 18 S C 1.473 176.091 174.600 0.030 0.000 1.019 18 S CA 1.504 59.722 58.200 0.031 0.000 0.982 18 S CB -1.059 62.149 63.200 0.014 0.000 0.789 18 S HN 0.938 nan 8.310 nan 0.000 0.490 19 N N 0.575 119.311 118.700 0.060 0.000 2.461 19 N HA 0.194 4.934 4.740 0.000 0.000 0.188 19 N C 1.348 176.890 175.510 0.053 0.000 1.134 19 N CA 0.967 54.046 53.050 0.049 0.000 0.878 19 N CB -0.922 37.599 38.487 0.058 0.000 0.972 19 N HN 0.579 nan 8.380 nan 0.000 0.456 20 G N -0.776 108.076 108.800 0.087 0.000 2.162 20 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 20 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 20 G C 0.880 175.911 174.900 0.217 0.000 0.976 20 G CA 1.119 46.250 45.100 0.051 0.000 0.655 20 G HN 0.689 nan 8.290 nan 0.000 0.533 21 T N -3.062 111.652 114.554 0.267 0.000 3.015 21 T HA 0.419 4.769 4.350 0.000 0.000 0.250 21 T C 0.550 175.409 174.700 0.265 0.000 1.057 21 T CA 0.794 63.049 62.100 0.257 0.000 1.066 21 T CB 0.633 69.582 68.868 0.135 0.000 0.959 21 T HN 0.434 nan 8.240 nan 0.000 0.488 22 E N 2.018 122.362 120.200 0.240 0.000 2.199 22 E HA 0.403 4.753 4.350 0.000 0.000 0.265 22 E C -1.355 175.077 176.600 -0.280 0.000 0.882 22 E CA -0.787 55.597 56.400 -0.027 0.000 0.759 22 E CB 1.449 31.138 29.700 -0.019 0.000 1.148 22 E HN 0.091 nan 8.360 nan 0.000 0.412 23 N N 2.393 120.616 118.700 -0.796 0.000 2.437 23 N HA 0.104 4.844 4.740 0.000 0.000 0.259 23 N C -0.880 174.220 175.510 -0.684 0.000 0.983 23 N CA -0.105 52.199 53.050 -1.245 0.000 0.937 23 N CB 0.391 37.939 38.487 -1.565 0.000 1.122 23 N HN 0.447 nan 8.380 nan 0.000 0.499 24 Y N 1.194 121.245 120.300 -0.415 0.000 2.524 24 Y HA 0.195 4.745 4.550 -0.000 0.000 0.266 24 Y C 1.918 177.792 175.900 -0.044 0.000 1.180 24 Y CA -0.092 57.906 58.100 -0.169 0.000 1.244 24 Y CB 0.347 38.785 38.460 -0.036 0.000 1.125 24 Y HN 0.503 nan 8.280 nan 0.000 0.524 25 S N 0.224 115.901 115.700 -0.039 0.000 2.382 25 S HA -0.229 4.241 4.470 0.000 0.000 0.228 25 S C 2.442 177.100 174.600 0.098 0.000 1.027 25 S CA 1.640 59.867 58.200 0.046 0.000 0.991 25 S CB -0.282 62.867 63.200 -0.084 0.000 0.823 25 S HN 0.615 nan 8.310 nan 0.000 0.469 26 K N 1.371 121.765 120.400 -0.009 0.000 2.362 26 K HA -0.050 4.270 4.320 0.000 0.000 0.200 26 K C 2.030 178.620 176.600 -0.017 0.000 1.046 26 K CA 1.611 57.891 56.287 -0.013 0.000 0.952 26 K CB -1.620 30.843 32.500 -0.062 0.000 0.753 26 K HN 0.692 nan 8.250 nan 0.000 0.466 27 T N -2.870 111.656 114.554 -0.047 0.000 3.085 27 T HA 0.083 4.433 4.350 0.000 0.000 0.263 27 T C 1.543 176.039 174.700 -0.341 0.000 1.127 27 T CA 0.798 62.767 62.100 -0.218 0.000 1.103 27 T CB -0.419 68.263 68.868 -0.310 0.000 0.921 27 T HN 0.371 nan 8.240 nan 0.000 0.510 28 F N 1.322 121.257 119.950 -0.025 0.000 2.714 28 F HA 0.266 4.793 4.527 0.000 0.000 0.294 28 F C 2.616 178.398 175.800 -0.030 0.000 1.120 28 F CA -0.004 57.980 58.000 -0.027 0.000 1.398 28 F CB -0.523 38.464 39.000 -0.022 0.000 1.120 28 F HN 0.074 nan 8.300 nan 0.000 0.589 29 T N -0.542 114.081 114.554 0.115 0.000 2.665 29 T HA -0.208 4.142 4.350 0.000 0.000 0.268 29 T C 2.094 176.812 174.700 0.030 0.000 1.035 29 T CA 2.263 64.403 62.100 0.066 0.000 1.151 29 T CB -0.513 68.379 68.868 0.040 0.000 0.862 29 T HN 0.214 nan 8.240 nan 0.000 0.438 30 T N 2.134 116.688 114.554 -0.000 0.000 2.746 30 T HA -0.118 4.232 4.350 0.000 0.000 0.267 30 T C 2.200 176.889 174.700 -0.018 0.000 1.039 30 T CA 1.235 63.325 62.100 -0.017 0.000 1.142 30 T CB -0.284 68.561 68.868 -0.038 0.000 0.866 30 T HN 0.520 nan 8.240 nan 0.000 0.444 31 Q N 0.393 120.184 119.800 -0.016 0.000 2.050 31 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 31 Q C 2.420 178.408 176.000 -0.020 0.000 0.980 31 Q CA 1.238 57.029 55.803 -0.020 0.000 0.840 31 Q CB -0.394 28.343 28.738 -0.001 0.000 0.898 31 Q HN 0.444 nan 8.270 nan 0.000 0.424 32 L N -0.081 121.150 121.223 0.013 0.000 2.027 32 L HA -0.175 4.165 4.340 0.000 0.000 0.206 32 L C 2.394 179.253 176.870 -0.018 0.000 1.074 32 L CA 0.762 55.597 54.840 -0.007 0.000 0.745 32 L CB -0.522 41.557 42.059 0.032 0.000 0.898 32 L HN 0.089 nan 8.230 nan 0.000 0.433 33 V N -0.862 119.051 119.914 -0.002 0.000 2.392 33 V HA -0.233 3.887 4.120 0.000 0.000 0.249 33 V C 1.011 177.095 176.094 -0.017 0.000 1.059 33 V CA 1.226 63.524 62.300 -0.005 0.000 1.051 33 V CB -0.596 31.229 31.823 0.003 0.000 0.658 33 V HN 0.377 nan 8.190 nan 0.000 0.455 37 A N 0.610 123.417 122.820 -0.021 0.000 2.351 37 A HA 0.690 5.010 4.320 0.000 0.000 0.257 37 A C 0.304 177.894 177.584 0.010 0.000 1.087 37 A CA -0.173 51.858 52.037 -0.011 0.000 0.798 37 A CB 0.726 19.709 19.000 -0.028 0.000 1.033 37 A HN 0.235 nan 8.150 nan 0.000 0.488 38 K N 1.271 121.686 120.400 0.025 0.000 2.172 38 K HA 0.526 4.846 4.320 0.000 0.000 0.276 38 K C -1.340 175.289 176.600 0.050 0.000 1.013 38 K CA -0.354 55.956 56.287 0.038 0.000 0.913 38 K CB 0.912 33.440 32.500 0.046 0.000 1.055 38 K HN 0.400 nan 8.250 nan 0.000 0.461 39 V N 2.924 122.871 119.914 0.055 0.000 2.384 39 V HA 0.211 4.331 4.120 0.000 0.000 0.287 39 V C -0.172 175.979 176.094 0.095 0.000 1.020 39 V CA -0.704 61.640 62.300 0.073 0.000 0.850 39 V CB 1.381 33.242 31.823 0.063 0.000 0.987 39 V HN 0.828 nan 8.190 nan 0.000 0.436 40 S N 3.389 119.170 115.700 0.136 0.000 2.525 40 S HA 0.400 4.870 4.470 0.000 0.000 0.290 40 S C 0.895 175.637 174.600 0.237 0.000 1.152 40 S CA -0.668 57.630 58.200 0.163 0.000 1.072 40 S CB 1.232 64.529 63.200 0.162 0.000 1.027 40 S HN 0.746 nan 8.310 nan 0.000 0.500 41 K N 1.277 121.790 120.400 0.190 0.000 2.366 41 K HA 0.052 4.372 4.320 0.000 0.000 0.198 41 K C 0.716 177.493 176.600 0.295 0.000 1.044 41 K CA 0.753 57.170 56.287 0.217 0.000 0.973 41 K CB 0.054 32.636 32.500 0.136 0.000 0.767 41 K HN 0.799 nan 8.250 nan 0.000 0.475 42 T N -2.975 111.692 114.554 0.188 0.000 2.901 42 T HA 0.286 4.636 4.350 0.000 0.000 0.293 42 T C -0.817 173.731 174.700 -0.254 0.000 1.084 42 T CA -0.873 61.225 62.100 -0.004 0.000 1.008 42 T CB 1.227 70.099 68.868 0.008 0.000 1.170 42 T HN -0.089 nan 8.240 nan 0.000 0.509 43 F N 4.441 123.921 119.950 -0.783 0.000 2.619 43 F HA 0.347 4.874 4.527 0.000 0.000 0.350 43 F C 0.355 175.995 175.800 -0.266 0.000 1.259 43 F CA -1.967 55.628 58.000 -0.674 0.000 1.204 43 F CB -1.499 37.078 39.000 -0.703 0.000 1.556 43 F HN 0.770 nan 8.300 nan 0.000 0.650 44 N N 2.241 121.042 118.700 0.168 0.000 2.566 44 N HA 0.213 4.953 4.740 0.000 0.000 0.299 44 N C 0.575 176.146 175.510 0.103 0.000 1.277 44 N CA -0.491 52.604 53.050 0.075 0.000 0.965 44 N CB 0.478 38.995 38.487 0.050 0.000 1.142 44 N HN 0.228 nan 8.380 nan 0.000 0.596 45 K N -0.995 119.430 120.400 0.042 0.000 2.432 45 K HA 0.023 4.343 4.320 0.000 0.000 0.196 45 K C 1.325 177.965 176.600 0.067 0.000 1.038 45 K CA 0.686 56.994 56.287 0.035 0.000 0.986 45 K CB -0.019 32.483 32.500 0.004 0.000 0.782 45 K HN 0.531 nan 8.250 nan 0.000 0.485 46 Q N 0.482 120.330 119.800 0.079 0.000 2.311 46 Q HA 0.011 4.351 4.340 0.000 0.000 0.203 46 Q C 0.227 176.292 176.000 0.108 0.000 0.954 46 Q CA 0.240 56.092 55.803 0.081 0.000 0.885 46 Q CB 0.338 29.119 28.738 0.073 0.000 0.963 46 Q HN 0.023 nan 8.270 nan 0.000 0.471 47 V N 2.013 122.014 119.914 0.145 0.000 2.599 47 V HA -0.088 4.032 4.120 0.000 0.000 0.300 47 V C 1.446 177.620 176.094 0.134 0.000 1.034 47 V CA 1.342 63.730 62.300 0.146 0.000 1.115 47 V CB 1.084 32.995 31.823 0.148 0.000 0.934 47 V HN 0.448 nan 8.190 nan 0.000 0.485 48 T N 0.674 115.314 114.554 0.143 0.000 2.990 48 T HA 0.211 4.561 4.350 0.000 0.000 0.250 48 T C 0.314 175.006 174.700 -0.014 0.000 1.041 48 T CA 0.135 62.313 62.100 0.131 0.000 1.010 48 T CB 0.072 69.101 68.868 0.269 0.000 1.003 48 T HN 0.661 nan 8.240 nan 0.000 0.499 49 H N -0.097 118.929 119.070 -0.072 0.000 2.877 49 H HA 0.669 5.225 4.556 0.000 0.000 0.347 49 H C -1.487 173.742 175.328 -0.165 0.000 1.042 49 H CA -0.659 55.297 56.048 -0.153 0.000 1.276 49 H CB 2.130 31.793 29.762 -0.165 0.000 1.681 49 H HN 0.026 nan 8.280 nan 0.000 0.521 50 V N 4.661 124.498 119.914 -0.128 0.000 2.357 50 V HA 0.252 4.372 4.120 0.000 0.000 0.284 50 V C -0.252 175.817 176.094 -0.042 0.000 1.018 50 V CA -0.676 61.559 62.300 -0.109 0.000 0.841 50 V CB 0.833 32.556 31.823 -0.168 0.000 0.991 50 V HN 0.542 nan 8.190 nan 0.000 0.437 51 I N 6.159 126.701 120.570 -0.046 0.000 2.337 51 I HA 0.358 4.528 4.170 0.000 0.000 0.291 51 I C -0.435 175.689 176.117 0.011 0.000 1.046 51 I CA 0.088 61.354 61.300 -0.056 0.000 1.324 51 I CB 0.295 38.186 38.000 -0.182 0.000 1.409 51 I HN 0.495 nan 8.210 nan 0.000 0.494 52 F N 7.287 127.206 119.950 -0.052 0.000 2.518 52 F HA 0.581 5.108 4.527 -0.000 0.000 0.323 52 F C -0.413 175.434 175.800 0.078 0.000 1.129 52 F CA -0.643 57.388 58.000 0.052 0.000 0.920 52 F CB 1.109 40.207 39.000 0.162 0.000 1.160 52 F HN 0.343 nan 8.300 nan 0.000 0.440 53 K N 5.700 125.872 120.400 -0.380 0.000 2.637 53 K HA 0.223 4.543 4.320 0.000 0.000 0.248 53 K C -0.997 175.366 176.600 -0.394 0.000 0.971 53 K CA -0.411 55.739 56.287 -0.230 0.000 0.858 53 K CB 0.929 33.386 32.500 -0.072 0.000 1.170 53 K HN 0.759 nan 8.250 nan 0.000 0.443 54 D N 2.039 122.225 120.400 -0.357 0.000 2.751 54 D HA -0.175 4.465 4.640 0.000 0.000 0.233 54 D C 0.335 176.354 176.300 -0.469 0.000 1.149 54 D CA 1.499 55.339 54.000 -0.266 0.000 0.682 54 D CB -0.841 39.898 40.800 -0.102 0.000 1.068 54 D HN 0.822 nan 8.370 nan 0.000 0.429 55 G N -1.310 106.927 108.800 -0.939 0.000 2.504 55 G HA2 0.405 4.365 3.960 0.000 0.000 0.257 55 G HA3 0.405 4.365 3.960 0.000 0.000 0.257 55 G C -0.287 174.445 174.900 -0.279 0.000 1.451 55 G CA -0.588 44.100 45.100 -0.686 0.000 1.059 55 G HN 0.139 nan 8.290 nan 0.000 0.550 56 Y N -0.604 119.787 120.300 0.152 0.000 2.299 56 Y HA 0.264 4.814 4.550 -0.000 0.000 0.326 56 Y C 1.683 177.785 175.900 0.338 0.000 1.164 56 Y CA -0.218 57.984 58.100 0.169 0.000 1.234 56 Y CB 1.831 40.370 38.460 0.132 0.000 1.219 56 Y HN 0.514 nan 8.280 nan 0.000 0.497 57 Q N 1.497 121.508 119.800 0.353 0.000 2.152 57 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 57 Q C 2.104 178.291 176.000 0.311 0.000 0.985 57 Q CA 2.371 58.340 55.803 0.278 0.000 0.863 57 Q CB -0.222 28.604 28.738 0.147 0.000 0.904 57 Q HN 0.845 nan 8.270 nan 0.000 0.422 58 S N -1.914 113.958 115.700 0.285 0.000 2.382 58 S HA -0.166 4.304 4.470 0.000 0.000 0.228 58 S C 2.007 176.760 174.600 0.256 0.000 1.027 58 S CA 1.547 59.871 58.200 0.206 0.000 0.991 58 S CB -0.858 62.417 63.200 0.124 0.000 0.823 58 S HN 0.404 nan 8.310 nan 0.000 0.469 59 T N 1.035 115.836 114.554 0.412 0.000 2.777 59 T HA -0.058 4.292 4.350 0.000 0.000 0.266 59 T C 1.329 176.286 174.700 0.428 0.000 1.040 59 T CA 1.088 63.512 62.100 0.540 0.000 1.141 59 T CB -0.497 68.814 68.868 0.738 0.000 0.868 59 T HN 0.617 nan 8.240 nan 0.000 0.444 60 W N 2.442 123.814 121.300 0.121 0.000 2.335 60 W HA -0.178 4.482 4.660 0.000 0.000 0.311 60 W C 1.441 177.939 176.519 -0.036 0.000 1.213 60 W CA 1.591 58.842 57.345 -0.157 0.000 1.274 60 W CB -0.363 28.931 29.460 -0.278 0.000 1.148 60 W HN 0.261 nan 8.180 nan 0.000 0.498 61 D N 0.078 120.626 120.400 0.246 0.000 2.117 61 D HA -0.210 4.430 4.640 0.000 0.000 0.197 61 D C 2.017 178.320 176.300 0.005 0.000 0.987 61 D CA 1.972 56.048 54.000 0.127 0.000 0.829 61 D CB -0.499 40.381 40.800 0.133 0.000 0.961 61 D HN 0.227 nan 8.370 nan 0.000 0.460 62 K N 0.701 121.108 120.400 0.012 0.000 2.057 62 K HA -0.074 4.246 4.320 0.000 0.000 0.207 62 K C 1.987 178.542 176.600 -0.075 0.000 1.049 62 K CA 1.330 57.548 56.287 -0.114 0.000 0.931 62 K CB -0.056 32.253 32.500 -0.320 0.000 0.714 62 K HN 0.021 nan 8.250 nan 0.000 0.440 63 A N 1.120 123.997 122.820 0.095 0.000 1.902 63 A HA -0.180 4.140 4.320 0.000 0.000 0.217 63 A C 2.114 179.615 177.584 -0.139 0.000 1.181 63 A CA 1.336 53.426 52.037 0.088 0.000 0.623 63 A CB -0.503 18.471 19.000 -0.044 0.000 0.818 63 A HN 0.401 nan 8.150 nan 0.000 0.443 64 Q N -0.270 119.377 119.800 -0.255 0.000 2.050 64 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 64 Q C 2.126 178.051 176.000 -0.125 0.000 0.980 64 Q CA 1.931 57.594 55.803 -0.234 0.000 0.840 64 Q CB -0.433 28.169 28.738 -0.226 0.000 0.898 64 Q HN 0.811 nan 8.270 nan 0.000 0.424 65 K N 0.286 120.629 120.400 -0.095 0.000 2.097 65 K HA -0.114 4.206 4.320 0.000 0.000 0.206 65 K C 1.574 178.129 176.600 -0.076 0.000 1.049 65 K CA 0.953 57.195 56.287 -0.074 0.000 0.933 65 K CB 0.239 32.696 32.500 -0.072 0.000 0.717 65 K HN -0.053 nan 8.250 nan 0.000 0.442 66 R N -0.772 119.679 120.500 -0.082 0.000 2.334 66 R HA 0.114 4.454 4.340 0.000 0.000 0.216 66 R C 0.756 177.026 176.300 -0.050 0.000 0.905 66 R CA 0.727 56.787 56.100 -0.067 0.000 1.064 66 R CB 0.436 30.686 30.300 -0.083 0.000 1.046 66 R HN 0.492 nan 8.270 nan 0.000 0.508 67 G N 1.200 109.959 108.800 -0.069 0.000 2.176 67 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 67 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 67 G C 0.066 174.914 174.900 -0.086 0.000 1.024 67 G CA 0.289 45.341 45.100 -0.080 0.000 0.755 67 G HN 0.142 nan 8.290 nan 0.000 0.507 68 V N 0.469 120.343 119.914 -0.067 0.000 2.498 68 V HA 0.277 4.397 4.120 0.000 0.000 0.279 68 V C 1.070 177.047 176.094 -0.194 0.000 1.048 68 V CA -0.412 61.844 62.300 -0.073 0.000 0.967 68 V CB 1.419 33.297 31.823 0.091 0.000 0.988 68 V HN 0.368 nan 8.190 nan 0.000 0.473 69 K N 5.019 125.243 120.400 -0.294 0.000 2.416 69 K HA 0.286 4.606 4.320 0.000 0.000 0.283 69 K C -0.734 175.648 176.600 -0.363 0.000 1.037 69 K CA 0.082 56.141 56.287 -0.380 0.000 0.995 69 K CB 0.283 32.430 32.500 -0.588 0.000 0.938 69 K HN 0.459 nan 8.250 nan 0.000 0.475 70 L N 4.298 125.317 121.223 -0.339 0.000 2.275 70 L HA 0.335 4.675 4.340 0.000 0.000 0.288 70 L C -0.286 176.460 176.870 -0.206 0.000 1.046 70 L CA -0.799 53.863 54.840 -0.297 0.000 0.805 70 L CB 1.230 43.001 42.059 -0.480 0.000 1.193 70 L HN 0.386 nan 8.230 nan 0.000 0.426 71 V N 0.082 119.907 119.914 -0.149 0.000 2.914 71 V HA 0.736 4.856 4.120 0.000 0.000 0.314 71 V C 0.106 176.242 176.094 0.071 0.000 1.084 71 V CA -0.771 61.471 62.300 -0.097 0.000 0.963 71 V CB 1.720 33.312 31.823 -0.386 0.000 1.025 71 V HN 0.754 nan 8.190 nan 0.000 0.432 72 S N 1.738 117.540 115.700 0.170 0.000 2.624 72 S HA 0.329 4.799 4.470 0.000 0.000 0.263 72 S C 1.347 176.020 174.600 0.123 0.000 1.287 72 S CA 0.003 58.313 58.200 0.183 0.000 0.990 72 S CB 1.308 64.656 63.200 0.246 0.000 0.950 72 S HN 2.125 nan 8.310 nan 0.000 0.561 73 V N 0.070 120.008 119.914 0.040 0.000 2.594 73 V HA -0.122 3.998 4.120 0.000 0.000 0.253 73 V C 2.006 178.124 176.094 0.040 0.000 1.069 73 V CA 1.535 63.811 62.300 -0.040 0.000 1.082 73 V CB -1.420 30.385 31.823 -0.030 0.000 0.680 73 V HN 0.827 nan 8.190 nan 0.000 0.469 74 L N -1.507 119.767 121.223 0.085 0.000 2.191 74 L HA -0.134 4.206 4.340 0.000 0.000 0.212 74 L C 2.412 179.047 176.870 -0.392 0.000 1.103 74 L CA 2.306 57.156 54.840 0.016 0.000 0.769 74 L CB -0.674 41.559 42.059 0.289 0.000 0.908 74 L HN 0.613 nan 8.230 nan 0.000 0.438 75 W N 0.575 121.500 121.300 -0.626 0.000 2.358 75 W HA -0.166 4.494 4.660 0.000 0.000 0.303 75 W C 2.232 178.475 176.519 -0.461 0.000 1.208 75 W CA 1.516 58.341 57.345 -0.866 0.000 1.274 75 W CB -0.246 28.991 29.460 -0.371 0.000 1.138 75 W HN -0.204 nan 8.180 nan 0.000 0.515 76 V N 0.860 120.658 119.914 -0.193 0.000 2.287 76 V HA -0.327 3.793 4.120 0.000 0.000 0.248 76 V C 2.179 178.080 176.094 -0.322 0.000 1.053 76 V CA 2.480 64.602 62.300 -0.296 0.000 1.027 76 V CB -1.168 30.656 31.823 0.002 0.000 0.646 76 V HN 0.187 nan 8.190 nan 0.000 0.447 77 E N 0.394 120.472 120.200 -0.202 0.000 2.150 77 E HA -0.211 4.139 4.350 0.000 0.000 0.193 77 E C 2.031 178.493 176.600 -0.231 0.000 0.985 77 E CA 1.236 57.542 56.400 -0.157 0.000 0.814 77 E CB -0.196 29.465 29.700 -0.066 0.000 0.752 77 E HN 0.457 nan 8.360 nan 0.000 0.466 78 K N -0.384 119.796 120.400 -0.366 0.000 2.062 78 K HA -0.022 4.298 4.320 0.000 0.000 0.205 78 K C 1.954 178.359 176.600 -0.325 0.000 1.051 78 K CA 1.377 57.478 56.287 -0.311 0.000 0.941 78 K CB -0.751 31.518 32.500 -0.384 0.000 0.719 78 K HN 0.233 nan 8.250 nan 0.000 0.440 79 C N 0.304 119.280 119.300 -0.540 0.000 2.413 79 C HA -0.049 4.411 4.460 0.000 0.000 0.276 79 C C 2.680 177.492 174.990 -0.297 0.000 1.248 79 C CA 1.005 59.731 59.018 -0.487 0.000 1.742 79 C CB -0.776 26.481 27.740 -0.805 0.000 2.017 79 C HN 0.535 nan 8.230 nan 0.000 0.481 80 R N 0.862 121.201 120.500 -0.269 0.000 2.066 80 R HA -0.135 4.205 4.340 0.000 0.000 0.232 80 R C 2.344 178.571 176.300 -0.122 0.000 1.131 80 R CA 2.176 58.172 56.100 -0.173 0.000 0.955 80 R CB -0.465 29.748 30.300 -0.145 0.000 0.851 80 R HN 0.723 nan 8.270 nan 0.000 0.432 81 T N -2.358 112.128 114.554 -0.114 0.000 2.942 81 T HA 0.080 4.430 4.350 0.000 0.000 0.265 81 T C 1.822 176.487 174.700 -0.057 0.000 1.062 81 T CA 0.851 62.908 62.100 -0.071 0.000 1.139 81 T CB 0.003 68.840 68.868 -0.052 0.000 0.883 81 T HN 0.255 nan 8.240 nan 0.000 0.468 82 A N 1.043 123.821 122.820 -0.069 0.000 2.178 82 A HA 0.571 4.891 4.320 0.000 0.000 0.211 82 A C 1.974 179.531 177.584 -0.045 0.000 1.157 82 A CA 0.556 52.568 52.037 -0.043 0.000 0.780 82 A CB -1.099 17.884 19.000 -0.029 0.000 0.828 82 A HN 1.365 nan 8.150 nan 0.000 0.476 83 G N -1.391 107.367 108.800 -0.070 0.000 2.323 83 G HA2 0.195 4.155 3.960 0.000 0.000 0.292 83 G HA3 0.195 4.155 3.960 0.000 0.000 0.292 83 G C 0.145 175.016 174.900 -0.048 0.000 1.040 83 G CA 0.612 45.675 45.100 -0.062 0.000 0.942 83 G HN 1.810 nan 8.290 nan 0.000 0.506 84 A N -1.144 121.637 122.820 -0.066 0.000 2.594 84 A HA 0.726 5.046 4.320 0.000 0.000 0.295 84 A C -0.456 177.119 177.584 -0.016 0.000 1.071 84 A CA -0.154 51.875 52.037 -0.013 0.000 0.685 84 A CB 0.825 19.836 19.000 0.018 0.000 1.285 84 A HN 1.102 nan 8.150 nan 0.000 0.405 85 H N 2.492 121.545 119.070 -0.028 0.000 3.205 85 H HA 0.325 4.881 4.556 0.000 0.000 0.262 85 H C -0.070 175.321 175.328 0.105 0.000 1.333 85 H CA -0.537 55.524 56.048 0.021 0.000 1.499 85 H CB -0.174 29.638 29.762 0.084 0.000 1.609 85 H HN 0.430 nan 8.280 nan 0.000 0.498 86 I N 3.213 123.933 120.570 0.250 0.000 2.634 86 I HA -0.082 4.088 4.170 0.000 0.000 0.284 86 I C 0.935 177.449 176.117 0.662 0.000 1.124 86 I CA -0.089 61.418 61.300 0.346 0.000 1.417 86 I CB 0.434 38.540 38.000 0.177 0.000 1.396 86 I HN 0.698 nan 8.210 nan 0.000 0.571 87 D N 4.895 125.569 120.400 0.457 0.000 2.472 87 D HA -0.052 4.588 4.640 0.000 0.000 0.248 87 D C 0.947 177.501 176.300 0.422 0.000 1.174 87 D CA 0.231 54.451 54.000 0.366 0.000 0.883 87 D CB 0.891 41.821 40.800 0.216 0.000 1.149 87 D HN 0.398 nan 8.370 nan 0.000 0.488 88 E N 1.139 121.510 120.200 0.284 0.000 2.204 88 E HA -0.164 4.186 4.350 0.000 0.000 0.195 88 E C 1.947 178.582 176.600 0.059 0.000 0.990 88 E CA 1.153 57.575 56.400 0.037 0.000 0.821 88 E CB -0.004 29.582 29.700 -0.190 0.000 0.750 88 E HN 0.540 nan 8.360 nan 0.000 0.477 89 S N 0.046 115.784 115.700 0.063 0.000 2.507 89 S HA -0.047 4.424 4.470 0.000 0.000 0.235 89 S C 1.737 176.355 174.600 0.030 0.000 0.988 89 S CA 0.467 58.682 58.200 0.026 0.000 0.944 89 S CB -0.246 62.961 63.200 0.011 0.000 0.762 89 S HN 0.202 nan 8.310 nan 0.000 0.526 90 L N -0.923 120.344 121.223 0.074 0.000 2.478 90 L HA 0.299 4.639 4.340 0.000 0.000 0.223 90 L C 0.044 176.714 176.870 -0.334 0.000 1.140 90 L CA 0.541 55.322 54.840 -0.098 0.000 0.842 90 L CB -0.187 41.828 42.059 -0.074 0.000 0.953 90 L HN 0.272 nan 8.230 nan 0.000 0.452 91 F N 0.568 120.584 119.950 0.109 0.000 2.523 91 F HA 0.325 4.852 4.527 0.000 0.000 0.322 91 F C -2.155 173.679 175.800 0.057 0.000 1.361 91 F CA -2.354 55.719 58.000 0.121 0.000 1.151 91 F CB 0.420 39.568 39.000 0.247 0.000 1.391 91 F HN -0.167 nan 8.300 nan 0.000 0.566 92 P HA 0.212 nan 4.420 nan 0.000 0.271 92 P C -0.242 177.158 177.300 0.165 0.000 1.218 92 P CA 0.027 63.188 63.100 0.102 0.000 0.780 92 P CB 1.402 33.143 31.700 0.069 0.000 0.901 93 A N 2.391 125.324 122.820 0.187 0.000 2.271 93 A HA 0.646 4.966 4.320 0.000 0.000 0.288 93 A C 0.027 177.837 177.584 0.377 0.000 1.094 93 A CA -0.329 51.894 52.037 0.309 0.000 0.828 93 A CB 0.186 19.418 19.000 0.387 0.000 1.091 93 A HN 0.632 nan 8.150 nan 0.000 0.493 94 A N 0.852 123.870 122.820 0.330 0.000 2.355 94 A HA 0.699 5.019 4.320 0.000 0.000 0.324 94 A C -0.274 177.263 177.584 -0.078 0.000 1.117 94 A CA -0.647 51.473 52.037 0.138 0.000 0.785 94 A CB 0.992 20.042 19.000 0.084 0.000 1.254 94 A HN 0.945 nan 8.150 nan 0.000 0.453 95 N N 0.000 118.387 118.700 -0.522 0.000 1.763 95 N HA 0.000 4.740 4.740 0.000 0.000 0.220 95 N CA 0.000 52.603 53.050 -0.746 0.000 0.885 95 N CB 0.000 37.279 38.487 -2.014 0.000 1.341 95 N HN 0.000 nan 8.380 nan 0.000 0.667