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 1wq9_1_B DATA FIRST_RESID 2 DATA SEQUENCE VRPFLDVYQR SAcQTRETLV SILQEHPDEI SDIFRPSCVA VLRcSGCcTD DATA SEQUENCE ESMKcTPVGK HTADIQIMRM NPRTHSSKME VMKFMEHTAc EcRPA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.111 176.094 0.029 0.000 1.182 2 V CA 0.000 62.314 62.300 0.023 0.000 1.235 2 V CB 0.000 31.838 31.823 0.026 0.000 1.184 3 R N 6.057 126.574 120.500 0.028 0.000 2.351 3 R HA 0.319 4.660 4.340 0.001 0.000 0.318 3 R C -2.069 174.263 176.300 0.054 0.000 1.055 3 R CA -1.024 55.094 56.100 0.031 0.000 0.968 3 R CB 0.973 31.284 30.300 0.018 0.000 0.974 3 R HN 0.554 nan 8.270 nan 0.000 0.439 4 P HA -0.089 nan 4.420 nan 0.000 0.268 4 P C 0.413 177.802 177.300 0.148 0.000 1.205 4 P CA -0.169 62.994 63.100 0.105 0.000 0.771 4 P CB 0.442 32.193 31.700 0.085 0.000 0.858 5 F N 3.018 122.991 119.950 0.039 0.000 2.082 5 F HA -0.285 4.242 4.527 0.000 0.000 0.298 5 F C 2.049 177.917 175.800 0.112 0.000 1.091 5 F CA 1.839 59.880 58.000 0.067 0.000 1.230 5 F CB -0.797 38.251 39.000 0.079 0.000 0.983 5 F HN 0.179 nan 8.300 nan 0.000 0.485 6 L N -0.499 120.768 121.223 0.073 0.000 2.083 6 L HA -0.223 4.118 4.340 0.001 0.000 0.209 6 L C 2.048 178.897 176.870 -0.035 0.000 1.083 6 L CA 1.506 56.332 54.840 -0.023 0.000 0.752 6 L CB -0.852 41.236 42.059 0.050 0.000 0.899 6 L HN 0.076 nan 8.230 nan 0.000 0.433 7 D N -0.450 119.946 120.400 -0.005 0.000 2.219 7 D HA -0.127 4.514 4.640 0.001 0.000 0.205 7 D C 2.266 178.542 176.300 -0.040 0.000 0.970 7 D CA 0.884 54.878 54.000 -0.011 0.000 0.851 7 D CB -0.074 40.730 40.800 0.006 0.000 0.943 7 D HN 0.107 nan 8.370 nan 0.000 0.488 8 V N -0.059 119.807 119.914 -0.081 0.000 2.283 8 V HA -0.238 3.883 4.120 0.001 0.000 0.243 8 V C 2.026 178.007 176.094 -0.189 0.000 1.039 8 V CA 1.283 63.501 62.300 -0.138 0.000 1.016 8 V CB -0.795 30.922 31.823 -0.175 0.000 0.650 8 V HN 0.191 nan 8.190 nan 0.000 0.449 9 Y N 0.208 120.322 120.300 -0.311 0.000 2.274 9 Y HA -0.293 4.257 4.550 0.001 0.000 0.290 9 Y C 2.819 178.626 175.900 -0.155 0.000 1.145 9 Y CA 1.879 59.816 58.100 -0.271 0.000 1.203 9 Y CB -0.067 38.163 38.460 -0.384 0.000 0.984 9 Y HN 0.242 nan 8.280 nan 0.000 0.533 10 Q N -0.311 119.509 119.800 0.033 0.000 2.135 10 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 10 Q C 1.998 178.000 176.000 0.005 0.000 0.981 10 Q CA 1.501 57.313 55.803 0.014 0.000 0.856 10 Q CB 0.103 28.839 28.738 -0.002 0.000 0.902 10 Q HN 0.182 nan 8.270 nan 0.000 0.425 11 R N -1.493 118.998 120.500 -0.015 0.000 2.175 11 R HA 0.194 4.535 4.340 0.001 0.000 0.202 11 R C 2.166 178.450 176.300 -0.026 0.000 1.018 11 R CA 0.775 56.863 56.100 -0.020 0.000 1.029 11 R CB -0.051 30.232 30.300 -0.028 0.000 0.959 11 R HN 0.131 nan 8.270 nan 0.000 0.480 12 S N 1.474 117.141 115.700 -0.054 0.000 2.406 12 S HA 0.065 4.536 4.470 0.001 0.000 0.228 12 S C 1.110 175.699 174.600 -0.018 0.000 1.020 12 S CA 0.514 58.673 58.200 -0.070 0.000 0.965 12 S CB -0.122 62.972 63.200 -0.176 0.000 0.798 12 S HN 0.393 nan 8.310 nan 0.000 0.488 13 A N 1.155 123.996 122.820 0.034 0.000 2.555 13 A HA 0.142 4.463 4.320 0.001 0.000 0.233 13 A C 0.734 178.340 177.584 0.037 0.000 1.060 13 A CA -0.216 51.863 52.037 0.069 0.000 0.759 13 A CB -0.299 18.753 19.000 0.087 0.000 0.995 13 A HN 0.553 nan 8.150 nan 0.000 0.506 14 c N 3.423 122.045 118.600 0.038 0.000 2.590 14 c HA 0.497 5.068 4.570 0.001 0.000 0.411 14 c C 0.268 174.373 174.090 0.025 0.000 1.420 14 c CA 0.712 57.058 56.329 0.028 0.000 1.643 14 c CB -1.771 40.754 42.510 0.025 0.000 2.528 14 c HN 1.026 nan 8.230 nan 0.000 0.606 15 Q N 3.594 123.411 119.800 0.028 0.000 2.943 15 Q HA 0.393 4.734 4.340 0.001 0.000 0.305 15 Q C -0.998 175.027 176.000 0.042 0.000 0.873 15 Q CA -0.672 55.148 55.803 0.028 0.000 0.773 15 Q CB 0.545 29.296 28.738 0.021 0.000 1.501 15 Q HN 0.624 nan 8.270 nan 0.000 0.442 16 T N -0.301 114.281 114.554 0.047 0.000 2.869 16 T HA 0.653 5.003 4.350 0.001 0.000 0.295 16 T C -0.099 174.624 174.700 0.039 0.000 0.987 16 T CA -0.481 61.657 62.100 0.064 0.000 1.109 16 T CB 0.665 69.578 68.868 0.074 0.000 0.932 16 T HN 0.796 nan 8.240 nan 0.000 0.518 17 R N 1.129 121.649 120.500 0.032 0.000 2.739 17 R HA 0.449 4.789 4.340 0.001 0.000 0.271 17 R C -0.936 175.364 176.300 -0.000 0.000 1.010 17 R CA -1.015 55.093 56.100 0.013 0.000 0.897 17 R CB 1.280 31.585 30.300 0.009 0.000 1.236 17 R HN 0.710 nan 8.270 nan 0.000 0.466 18 E N 1.546 121.741 120.200 -0.009 0.000 2.585 18 E HA 0.026 4.377 4.350 0.001 0.000 0.252 18 E C -1.019 175.562 176.600 -0.031 0.000 0.981 18 E CA 0.677 57.063 56.400 -0.023 0.000 0.943 18 E CB 0.605 30.291 29.700 -0.024 0.000 0.923 18 E HN 0.524 nan 8.360 nan 0.000 0.486 19 T N 5.416 119.941 114.554 -0.048 0.000 2.921 19 T HA 0.313 4.664 4.350 0.001 0.000 0.297 19 T C -0.279 174.378 174.700 -0.072 0.000 1.013 19 T CA -0.691 61.377 62.100 -0.054 0.000 0.990 19 T CB 0.709 69.541 68.868 -0.059 0.000 1.023 19 T HN 0.388 nan 8.240 nan 0.000 0.447 20 L N 3.544 124.730 121.223 -0.061 0.000 2.349 20 L HA 0.689 5.030 4.340 0.001 0.000 0.275 20 L C 0.209 177.039 176.870 -0.066 0.000 1.115 20 L CA -0.723 54.074 54.840 -0.071 0.000 0.820 20 L CB 0.818 42.846 42.059 -0.052 0.000 1.135 20 L HN 0.480 nan 8.230 nan 0.000 0.445 21 V N -0.022 119.841 119.914 -0.085 0.000 2.789 21 V HA 0.535 4.655 4.120 0.001 0.000 0.311 21 V C -0.192 175.883 176.094 -0.032 0.000 1.073 21 V CA -0.699 61.572 62.300 -0.048 0.000 0.921 21 V CB 1.832 33.634 31.823 -0.035 0.000 1.009 21 V HN 0.719 nan 8.190 nan 0.000 0.426 22 S N 2.790 118.498 115.700 0.013 0.000 2.545 22 S HA 0.465 4.936 4.470 0.001 0.000 0.275 22 S C 1.016 175.670 174.600 0.090 0.000 1.299 22 S CA -0.503 57.718 58.200 0.035 0.000 1.048 22 S CB 0.394 63.618 63.200 0.040 0.000 0.938 22 S HN 0.697 nan 8.310 nan 0.000 0.496 23 I N 4.715 125.336 120.570 0.085 0.000 2.179 23 I HA -0.197 3.974 4.170 0.001 0.000 0.242 23 I C 1.980 178.137 176.117 0.066 0.000 1.088 23 I CA 1.293 62.654 61.300 0.102 0.000 1.357 23 I CB -0.273 37.659 38.000 -0.114 0.000 1.051 23 I HN 0.676 nan 8.210 nan 0.000 0.409 24 L N -0.113 121.158 121.223 0.080 0.000 2.191 24 L HA -0.227 4.114 4.340 0.001 0.000 0.212 24 L C 2.536 179.460 176.870 0.090 0.000 1.103 24 L CA 1.100 56.004 54.840 0.106 0.000 0.769 24 L CB -0.517 41.619 42.059 0.129 0.000 0.908 24 L HN 0.287 nan 8.230 nan 0.000 0.438 25 Q N -0.300 119.549 119.800 0.082 0.000 2.083 25 Q HA -0.127 4.214 4.340 0.001 0.000 0.198 25 Q C 2.215 178.247 176.000 0.054 0.000 0.969 25 Q CA 1.116 56.955 55.803 0.059 0.000 0.838 25 Q CB 0.031 28.797 28.738 0.047 0.000 0.900 25 Q HN 0.297 nan 8.270 nan 0.000 0.436 26 E N -0.336 119.928 120.200 0.106 0.000 2.152 26 E HA -0.085 4.266 4.350 0.001 0.000 0.192 26 E C 0.090 176.614 176.600 -0.126 0.000 0.983 26 E CA 0.872 57.307 56.400 0.059 0.000 0.818 26 E CB 0.063 29.917 29.700 0.257 0.000 0.758 26 E HN 0.430 nan 8.360 nan 0.000 0.467 27 H N 0.162 119.183 119.070 -0.082 0.000 2.340 27 H HA 0.141 4.698 4.556 0.001 0.000 0.233 27 H C -1.695 173.603 175.328 -0.049 0.000 1.435 27 H CA -1.758 54.223 56.048 -0.112 0.000 1.389 27 H CB 0.841 30.479 29.762 -0.206 0.000 1.491 27 H HN -0.004 nan 8.280 nan 0.000 0.518 28 P HA -0.185 nan 4.420 nan 0.000 0.223 28 P C 0.822 178.150 177.300 0.047 0.000 1.144 28 P CA 1.127 64.250 63.100 0.039 0.000 0.783 28 P CB 0.543 32.249 31.700 0.010 0.000 0.771 29 D N -0.558 119.868 120.400 0.043 0.000 2.348 29 D HA -0.101 4.540 4.640 0.001 0.000 0.216 29 D C 0.369 176.713 176.300 0.074 0.000 0.970 29 D CA 0.612 54.639 54.000 0.044 0.000 0.889 29 D CB -0.404 40.413 40.800 0.027 0.000 0.912 29 D HN 0.130 nan 8.370 nan 0.000 0.524 30 E N 0.947 121.214 120.200 0.111 0.000 1.924 30 E HA 0.203 4.553 4.350 0.001 0.000 0.261 30 E C 0.029 176.725 176.600 0.160 0.000 1.088 30 E CA -0.377 56.121 56.400 0.165 0.000 0.909 30 E CB 0.689 30.521 29.700 0.219 0.000 1.112 30 E HN 0.413 nan 8.360 nan 0.000 0.425 31 I N -0.929 119.702 120.570 0.101 0.000 2.998 31 I HA 0.329 4.500 4.170 0.001 0.000 0.338 31 I C 0.504 176.643 176.117 0.036 0.000 1.413 31 I CA -0.417 60.925 61.300 0.069 0.000 0.880 31 I CB 0.564 38.593 38.000 0.048 0.000 2.051 31 I HN -0.044 nan 8.210 nan 0.000 0.561 32 S N -0.359 115.355 115.700 0.022 0.000 2.546 32 S HA 0.271 4.742 4.470 0.001 0.000 0.282 32 S C 0.206 174.757 174.600 -0.083 0.000 1.074 32 S CA -0.164 58.023 58.200 -0.021 0.000 1.254 32 S CB 0.876 64.067 63.200 -0.014 0.000 1.103 32 S HN 0.513 nan 8.310 nan 0.000 0.589 33 D N 0.488 120.803 120.400 -0.141 0.000 2.493 33 D HA 0.509 5.150 4.640 0.001 0.000 0.239 33 D C -0.748 175.279 176.300 -0.455 0.000 1.049 33 D CA -0.460 53.342 54.000 -0.329 0.000 1.008 33 D CB 1.559 42.072 40.800 -0.478 0.000 1.398 33 D HN 0.072 nan 8.370 nan 0.000 0.513 34 I N 0.188 120.455 120.570 -0.506 0.000 2.577 34 I HA 0.391 4.561 4.170 0.001 0.000 0.305 34 I C -0.673 175.069 176.117 -0.626 0.000 0.986 34 I CA -0.606 60.469 61.300 -0.375 0.000 1.189 34 I CB 0.893 38.765 38.000 -0.213 0.000 1.355 34 I HN 0.098 nan 8.210 nan 0.000 0.476 35 F N 3.422 123.361 119.950 -0.018 0.000 2.551 35 F HA 0.574 5.102 4.527 0.001 0.000 0.316 35 F C -0.182 175.612 175.800 -0.009 0.000 1.089 35 F CA -0.833 57.161 58.000 -0.010 0.000 0.915 35 F CB 1.555 40.556 39.000 0.002 0.000 1.186 35 F HN 0.165 nan 8.300 nan 0.000 0.456 36 R N 2.837 123.440 120.500 0.171 0.000 2.476 36 R HA 0.438 4.779 4.340 0.001 0.000 0.305 36 R C -2.794 173.555 176.300 0.082 0.000 0.965 36 R CA -2.197 53.958 56.100 0.092 0.000 0.867 36 R CB 1.751 32.076 30.300 0.043 0.000 1.176 36 R HN 0.312 nan 8.270 nan 0.000 0.447 37 P HA 0.049 nan 4.420 nan 0.000 0.274 37 P C 0.406 177.747 177.300 0.070 0.000 1.260 37 P CA -0.199 62.923 63.100 0.038 0.000 0.793 37 P CB 0.696 32.396 31.700 0.001 0.000 1.048 38 S N -1.501 114.236 115.700 0.061 0.000 2.558 38 S HA 0.087 4.558 4.470 0.001 0.000 0.217 38 S C 0.977 175.601 174.600 0.040 0.000 0.975 38 S CA -0.112 58.142 58.200 0.090 0.000 0.912 38 S CB -1.298 61.949 63.200 0.079 0.000 0.776 38 S HN 0.721 nan 8.310 nan 0.000 0.526 39 C N 0.215 119.508 119.300 -0.011 0.000 2.994 39 C HA 0.962 5.423 4.460 0.001 0.000 0.304 39 C C -0.499 174.409 174.990 -0.137 0.000 1.273 39 C CA -0.651 58.330 59.018 -0.062 0.000 1.537 39 C CB 1.193 28.906 27.740 -0.045 0.000 2.001 39 C HN 0.576 nan 8.230 nan 0.000 0.471 40 V N -0.911 118.860 119.914 -0.239 0.000 3.078 40 V HA 0.975 5.096 4.120 0.001 0.000 0.311 40 V C -0.070 175.866 176.094 -0.264 0.000 1.138 40 V CA -0.281 61.824 62.300 -0.324 0.000 1.007 40 V CB 1.244 32.668 31.823 -0.665 0.000 1.045 40 V HN 1.953 nan 8.190 nan 0.000 0.432 41 A N 2.030 124.725 122.820 -0.209 0.000 2.276 41 A HA 0.893 5.214 4.320 0.001 0.000 0.316 41 A C -0.522 176.970 177.584 -0.153 0.000 1.229 41 A CA -0.536 51.413 52.037 -0.147 0.000 0.851 41 A CB 1.210 20.153 19.000 -0.096 0.000 1.165 41 A HN 1.855 nan 8.150 nan 0.000 0.513 42 V N 3.680 123.517 119.914 -0.128 0.000 3.114 42 V HA 0.479 4.600 4.120 0.001 0.000 0.308 42 V C -0.799 175.256 176.094 -0.065 0.000 1.168 42 V CA -0.884 61.357 62.300 -0.098 0.000 1.015 42 V CB 2.171 33.921 31.823 -0.122 0.000 1.050 42 V HN 0.840 nan 8.190 nan 0.000 0.433 43 L N 5.826 127.036 121.223 -0.022 0.000 2.410 43 L HA 0.537 4.877 4.340 0.001 0.000 0.273 43 L C 0.014 176.859 176.870 -0.041 0.000 1.144 43 L CA -0.052 54.789 54.840 0.002 0.000 0.863 43 L CB 0.270 42.365 42.059 0.061 0.000 1.140 43 L HN 0.523 nan 8.230 nan 0.000 0.463 44 R N 1.733 122.211 120.500 -0.037 0.000 2.698 44 R HA 0.381 4.721 4.340 0.001 0.000 0.275 44 R C -1.323 175.056 176.300 0.132 0.000 1.001 44 R CA -0.728 55.323 56.100 -0.082 0.000 0.896 44 R CB 1.714 31.901 30.300 -0.188 0.000 1.218 44 R HN 0.541 nan 8.270 nan 0.000 0.462 45 c N 2.103 120.930 118.600 0.379 0.000 2.576 45 c HA 0.560 5.131 4.570 0.001 0.000 0.401 45 c C 0.619 174.780 174.090 0.118 0.000 1.314 45 c CA -0.057 56.395 56.329 0.204 0.000 1.855 45 c CB -0.577 42.022 42.510 0.148 0.000 2.537 45 c HN 0.777 nan 8.230 nan 0.000 0.578 46 S N 2.142 117.882 115.700 0.067 0.000 2.552 46 S HA 0.887 5.357 4.470 0.001 0.000 0.272 46 S C -0.845 173.770 174.600 0.026 0.000 1.150 46 S CA 0.010 58.235 58.200 0.041 0.000 0.849 46 S CB 1.419 64.637 63.200 0.030 0.000 1.113 46 S HN 2.005 nan 8.310 nan 0.000 0.458 47 G N 0.048 108.859 108.800 0.018 0.000 2.352 47 G HA2 0.416 4.377 3.960 0.001 0.000 0.305 47 G HA3 0.416 4.377 3.960 0.001 0.000 0.305 47 G C -0.470 174.436 174.900 0.010 0.000 1.537 47 G CA -0.311 44.796 45.100 0.011 0.000 0.959 47 G HN 1.989 nan 8.290 nan 0.000 0.668 48 C N -0.003 119.298 119.300 0.001 0.000 2.452 48 C HA 0.789 5.250 4.460 0.001 0.000 0.379 48 C C 1.420 176.426 174.990 0.026 0.000 1.275 48 C CA -1.010 58.011 59.018 0.004 0.000 2.056 48 C CB -0.543 27.187 27.740 -0.017 0.000 2.506 48 C HN 0.869 nan 8.230 nan 0.000 0.560 49 c N 2.515 121.132 118.600 0.029 0.000 2.365 49 c HA 0.433 5.004 4.570 0.001 0.000 0.374 49 c C 2.281 176.402 174.090 0.053 0.000 1.318 49 c CA -0.152 56.202 56.329 0.042 0.000 2.239 49 c CB 0.866 43.394 42.510 0.029 0.000 2.144 49 c HN 1.018 nan 8.230 nan 0.000 0.581 50 T N 1.672 116.261 114.554 0.058 0.000 2.869 50 T HA -0.090 4.261 4.350 0.001 0.000 0.270 50 T C 0.126 174.855 174.700 0.049 0.000 1.082 50 T CA 1.906 64.045 62.100 0.065 0.000 1.123 50 T CB -0.528 68.372 68.868 0.053 0.000 0.856 50 T HN 0.912 nan 8.240 nan 0.000 0.499 51 D N -1.129 119.292 120.400 0.035 0.000 2.694 51 D HA 0.126 4.766 4.640 0.001 0.000 0.260 51 D C -0.181 176.131 176.300 0.019 0.000 1.250 51 D CA -0.756 53.260 54.000 0.026 0.000 0.763 51 D CB 0.500 41.314 40.800 0.024 0.000 1.311 51 D HN 0.000 nan 8.370 nan 0.000 0.420 52 E N -0.324 119.886 120.200 0.015 0.000 2.401 52 E HA -0.105 4.246 4.350 0.001 0.000 0.199 52 E C 1.394 178.000 176.600 0.011 0.000 1.023 52 E CA 1.195 57.602 56.400 0.012 0.000 0.859 52 E CB -0.069 29.637 29.700 0.010 0.000 0.780 52 E HN 0.509 nan 8.360 nan 0.000 0.523 53 S N -0.105 115.602 115.700 0.012 0.000 2.481 53 S HA -0.017 4.454 4.470 0.001 0.000 0.231 53 S C 1.006 175.612 174.600 0.009 0.000 0.996 53 S CA 0.417 58.623 58.200 0.010 0.000 0.942 53 S CB 0.108 63.313 63.200 0.010 0.000 0.768 53 S HN 0.009 nan 8.310 nan 0.000 0.520 54 M N 1.371 120.978 119.600 0.011 0.000 2.537 54 M HA 0.554 5.034 4.480 0.001 0.000 0.324 54 M C -0.415 175.891 176.300 0.011 0.000 1.187 54 M CA -0.299 55.008 55.300 0.011 0.000 0.993 54 M CB 1.830 34.438 32.600 0.014 0.000 1.666 54 M HN 0.171 nan 8.290 nan 0.000 0.461 55 K N 0.564 120.969 120.400 0.008 0.000 2.422 55 K HA 0.349 4.670 4.320 0.001 0.000 0.251 55 K C -1.368 175.236 176.600 0.008 0.000 0.933 55 K CA -0.551 55.742 56.287 0.009 0.000 0.798 55 K CB 2.431 34.936 32.500 0.008 0.000 1.238 55 K HN 0.852 nan 8.250 nan 0.000 0.428 56 c N 3.638 122.246 118.600 0.013 0.000 2.663 56 c HA 0.317 4.887 4.570 0.001 0.000 0.398 56 c C -0.301 173.791 174.090 0.004 0.000 1.356 56 c CA 0.377 56.713 56.329 0.012 0.000 1.629 56 c CB -1.505 41.019 42.510 0.023 0.000 2.402 56 c HN 0.636 nan 8.230 nan 0.000 0.598 57 T N 9.278 123.822 114.554 -0.018 0.000 2.841 57 T HA 0.517 4.868 4.350 0.001 0.000 0.283 57 T C -2.645 171.989 174.700 -0.109 0.000 1.000 57 T CA -0.738 61.331 62.100 -0.050 0.000 0.977 57 T CB 1.799 70.642 68.868 -0.041 0.000 0.979 57 T HN 0.584 nan 8.240 nan 0.000 0.446 58 P HA 0.208 nan 4.420 nan 0.000 0.276 58 P C 0.433 177.611 177.300 -0.204 0.000 1.230 58 P CA -0.385 62.494 63.100 -0.369 0.000 0.776 58 P CB 1.099 32.192 31.700 -1.011 0.000 0.888 59 V N -0.144 119.691 119.914 -0.133 0.000 3.432 59 V HA 0.619 4.740 4.120 0.001 0.000 0.298 59 V C 0.485 176.548 176.094 -0.052 0.000 1.464 59 V CA 0.160 62.415 62.300 -0.075 0.000 1.046 59 V CB 0.185 31.979 31.823 -0.047 0.000 0.887 59 V HN 0.693 nan 8.190 nan 0.000 0.441 60 G N 0.755 109.521 108.800 -0.056 0.000 2.732 60 G HA2 0.648 4.609 3.960 0.001 0.000 0.296 60 G HA3 0.648 4.609 3.960 0.001 0.000 0.296 60 G C -1.402 173.521 174.900 0.038 0.000 1.448 60 G CA -0.400 44.697 45.100 -0.005 0.000 0.911 60 G HN 0.533 nan 8.290 nan 0.000 0.528 61 K N -0.440 120.015 120.400 0.092 0.000 2.533 61 K HA 0.844 5.165 4.320 0.001 0.000 0.284 61 K C -0.987 175.749 176.600 0.228 0.000 1.025 61 K CA -1.071 55.326 56.287 0.182 0.000 0.900 61 K CB 2.159 34.765 32.500 0.176 0.000 1.519 61 K HN 1.086 nan 8.250 nan 0.000 0.432 62 H N -2.197 116.913 119.070 0.065 0.000 2.902 62 H HA 0.439 4.996 4.556 0.001 0.000 0.297 62 H C -1.654 173.704 175.328 0.050 0.000 1.406 62 H CA -1.013 55.062 56.048 0.046 0.000 1.134 62 H CB 2.018 31.803 29.762 0.038 0.000 1.833 62 H HN 0.549 nan 8.280 nan 0.000 0.527 63 T N 1.205 115.597 114.554 -0.271 0.000 2.770 63 T HA 0.685 5.035 4.350 0.001 0.000 0.283 63 T C -0.211 174.317 174.700 -0.287 0.000 0.988 63 T CA -0.164 61.779 62.100 -0.262 0.000 0.957 63 T CB 0.936 69.757 68.868 -0.078 0.000 0.930 63 T HN 0.804 nan 8.240 nan 0.000 0.443 64 A N 3.044 125.705 122.820 -0.265 0.000 2.303 64 A HA 0.625 4.946 4.320 0.001 0.000 0.317 64 A C -0.339 177.280 177.584 0.059 0.000 1.149 64 A CA -0.786 51.213 52.037 -0.063 0.000 0.822 64 A CB 0.497 19.480 19.000 -0.028 0.000 1.131 64 A HN 0.731 nan 8.150 nan 0.000 0.493 65 D N 1.850 122.295 120.400 0.076 0.000 2.329 65 D HA 0.493 5.134 4.640 0.001 0.000 0.232 65 D C -0.696 175.664 176.300 0.101 0.000 1.088 65 D CA 0.421 54.471 54.000 0.083 0.000 0.835 65 D CB 1.319 42.151 40.800 0.054 0.000 1.078 65 D HN 0.394 nan 8.370 nan 0.000 0.495 66 I N 1.469 122.130 120.570 0.152 0.000 2.498 66 I HA 0.165 4.336 4.170 0.001 0.000 0.290 66 I C 0.145 176.327 176.117 0.109 0.000 1.032 66 I CA -0.851 60.522 61.300 0.122 0.000 1.073 66 I CB 2.575 40.646 38.000 0.118 0.000 1.251 66 I HN 0.078 nan 8.210 nan 0.000 0.426 67 Q N 7.042 126.879 119.800 0.062 0.000 2.288 67 Q HA 0.589 4.930 4.340 0.001 0.000 0.258 67 Q C -1.007 175.027 176.000 0.057 0.000 0.957 67 Q CA -0.241 55.595 55.803 0.055 0.000 0.919 67 Q CB 1.128 29.889 28.738 0.037 0.000 1.185 67 Q HN 0.673 nan 8.270 nan 0.000 0.408 68 I N -0.262 120.355 120.570 0.078 0.000 3.343 68 I HA 0.575 4.745 4.170 0.001 0.000 0.315 68 I C -1.280 174.906 176.117 0.115 0.000 1.153 68 I CA -1.540 59.817 61.300 0.095 0.000 0.952 68 I CB 2.238 40.313 38.000 0.126 0.000 1.287 68 I HN 0.587 nan 8.210 nan 0.000 0.472 69 M N 2.403 122.082 119.600 0.132 0.000 2.227 69 M HA 0.458 4.939 4.480 0.001 0.000 0.335 69 M C -0.672 175.702 176.300 0.124 0.000 1.053 69 M CA -0.540 54.821 55.300 0.100 0.000 0.973 69 M CB 1.431 34.063 32.600 0.054 0.000 1.623 69 M HN 0.620 nan 8.290 nan 0.000 0.434 70 R N 4.761 125.297 120.500 0.059 0.000 2.207 70 R HA 0.401 4.742 4.340 0.001 0.000 0.334 70 R C -1.216 174.979 176.300 -0.174 0.000 1.013 70 R CA -0.356 55.679 56.100 -0.109 0.000 0.858 70 R CB 0.905 31.184 30.300 -0.036 0.000 1.094 70 R HN 0.660 nan 8.270 nan 0.000 0.457 71 M N 4.561 123.993 119.600 -0.279 0.000 2.101 71 M HA 0.163 4.644 4.480 0.001 0.000 0.340 71 M C -0.812 175.339 176.300 -0.249 0.000 1.057 71 M CA -0.619 54.555 55.300 -0.209 0.000 0.984 71 M CB 1.162 33.655 32.600 -0.179 0.000 1.560 71 M HN 0.545 nan 8.290 nan 0.000 0.435 72 N N 7.461 126.053 118.700 -0.180 0.000 2.399 72 N HA 0.135 4.876 4.740 0.001 0.000 0.259 72 N C -1.858 173.532 175.510 -0.200 0.000 1.160 72 N CA -1.265 51.687 53.050 -0.162 0.000 0.946 72 N CB 1.170 39.602 38.487 -0.093 0.000 1.156 72 N HN 0.411 nan 8.380 nan 0.000 0.489 73 P HA -0.101 nan 4.420 nan 0.000 0.222 73 P C 0.646 177.808 177.300 -0.229 0.000 1.147 73 P CA 1.073 64.000 63.100 -0.289 0.000 0.790 73 P CB 0.493 32.078 31.700 -0.192 0.000 0.780 74 R N -0.263 120.179 120.500 -0.097 0.000 2.140 74 R HA 0.037 4.378 4.340 0.001 0.000 0.213 74 R C 2.137 178.491 176.300 0.090 0.000 1.059 74 R CA 1.817 57.918 56.100 0.002 0.000 1.000 74 R CB -0.504 29.792 30.300 -0.008 0.000 0.910 74 R HN 0.305 nan 8.270 nan 0.000 0.455 75 T N -4.389 110.208 114.554 0.071 0.000 3.010 75 T HA 0.104 4.454 4.350 0.001 0.000 0.257 75 T C -0.062 174.763 174.700 0.207 0.000 1.020 75 T CA -0.219 61.951 62.100 0.117 0.000 0.938 75 T CB 0.176 69.070 68.868 0.042 0.000 1.049 75 T HN 0.274 nan 8.240 nan 0.000 0.522 76 H N 0.872 119.921 119.070 -0.035 0.000 2.958 76 H HA -0.123 4.434 4.556 0.001 0.000 0.274 76 H C 0.318 175.625 175.328 -0.034 0.000 1.184 76 H CA 0.616 56.643 56.048 -0.035 0.000 1.143 76 H CB -2.174 27.573 29.762 -0.026 0.000 1.297 76 H HN 0.567 nan 8.280 nan 0.000 0.356 77 S N 0.766 116.488 115.700 0.037 0.000 2.489 77 S HA 0.565 5.036 4.470 0.001 0.000 0.277 77 S C 0.312 174.897 174.600 -0.024 0.000 1.230 77 S CA 0.072 58.278 58.200 0.011 0.000 1.053 77 S CB 0.605 63.807 63.200 0.003 0.000 0.955 77 S HN 0.519 nan 8.310 nan 0.000 0.488 78 S N 4.151 119.842 115.700 -0.015 0.000 2.521 78 S HA 0.717 5.188 4.470 0.001 0.000 0.295 78 S C -0.991 173.603 174.600 -0.009 0.000 1.098 78 S CA -0.948 57.235 58.200 -0.027 0.000 0.999 78 S CB 1.617 64.802 63.200 -0.025 0.000 1.034 78 S HN 0.834 nan 8.310 nan 0.000 0.483 79 K N 2.038 122.434 120.400 -0.006 0.000 2.523 79 K HA 0.410 4.731 4.320 0.001 0.000 0.257 79 K C -0.733 175.881 176.600 0.024 0.000 0.932 79 K CA -0.842 55.450 56.287 0.008 0.000 0.812 79 K CB 1.366 33.870 32.500 0.006 0.000 1.326 79 K HN 0.627 nan 8.250 nan 0.000 0.433 80 M N 2.937 122.553 119.600 0.027 0.000 2.252 80 M HA 0.055 4.536 4.480 0.001 0.000 0.329 80 M C 0.112 176.437 176.300 0.042 0.000 1.101 80 M CA 0.994 56.317 55.300 0.038 0.000 1.117 80 M CB 0.039 32.657 32.600 0.030 0.000 1.563 80 M HN 0.752 nan 8.290 nan 0.000 0.445 81 E N 1.019 121.252 120.200 0.055 0.000 2.407 81 E HA 0.521 4.872 4.350 0.001 0.000 0.279 81 E C -2.051 174.579 176.600 0.050 0.000 1.012 81 E CA -0.829 55.602 56.400 0.052 0.000 0.800 81 E CB 1.746 31.487 29.700 0.068 0.000 1.276 81 E HN 0.336 nan 8.360 nan 0.000 0.452 82 V N 3.282 123.215 119.914 0.033 0.000 2.394 82 V HA 0.460 4.581 4.120 0.001 0.000 0.282 82 V C 0.026 176.119 176.094 -0.001 0.000 1.031 82 V CA -0.459 61.859 62.300 0.030 0.000 0.881 82 V CB 1.200 33.038 31.823 0.026 0.000 0.982 82 V HN 0.774 nan 8.190 nan 0.000 0.451 83 M N 4.615 124.214 119.600 -0.002 0.000 2.530 83 M HA 0.558 5.038 4.480 0.001 0.000 0.307 83 M C -0.799 175.412 176.300 -0.148 0.000 1.161 83 M CA -0.682 54.525 55.300 -0.155 0.000 0.903 83 M CB 2.100 34.498 32.600 -0.337 0.000 1.711 83 M HN 0.497 nan 8.290 nan 0.000 0.451 84 K N 2.990 123.240 120.400 -0.250 0.000 2.172 84 K HA 0.563 4.884 4.320 0.001 0.000 0.276 84 K C -1.661 174.722 176.600 -0.361 0.000 1.013 84 K CA -0.080 56.112 56.287 -0.157 0.000 0.913 84 K CB 1.083 33.530 32.500 -0.088 0.000 1.055 84 K HN 0.442 nan 8.250 nan 0.000 0.461 85 F N 1.361 121.309 119.950 -0.004 0.000 2.588 85 F HA 0.330 4.858 4.527 0.002 0.000 0.310 85 F C 0.153 175.888 175.800 -0.110 0.000 1.082 85 F CA -1.154 56.837 58.000 -0.016 0.000 0.929 85 F CB 1.677 40.661 39.000 -0.026 0.000 1.254 85 F HN 0.241 nan 8.300 nan 0.000 0.455 86 M N 2.949 122.588 119.600 0.065 0.000 2.211 86 M HA 0.287 4.768 4.480 0.001 0.000 0.356 86 M C -0.931 175.337 176.300 -0.053 0.000 1.216 86 M CA 0.288 55.570 55.300 -0.030 0.000 1.134 86 M CB 0.964 33.549 32.600 -0.026 0.000 1.564 86 M HN 0.861 nan 8.290 nan 0.000 0.463 87 E N 3.400 123.543 120.200 -0.095 0.000 2.256 87 E HA 0.312 4.663 4.350 0.001 0.000 0.268 87 E C -1.372 175.329 176.600 0.168 0.000 0.877 87 E CA -0.529 55.850 56.400 -0.035 0.000 0.757 87 E CB 1.380 31.046 29.700 -0.057 0.000 1.183 87 E HN 0.809 nan 8.360 nan 0.000 0.418 88 H N 1.575 120.694 119.070 0.082 0.000 2.652 88 H HA 0.107 4.663 4.556 0.001 0.000 0.349 88 H C 0.806 176.200 175.328 0.109 0.000 1.099 88 H CA 0.444 56.541 56.048 0.082 0.000 1.417 88 H CB 1.420 31.210 29.762 0.045 0.000 1.457 88 H HN 0.659 nan 8.280 nan 0.000 0.568 89 T N -0.444 114.232 114.554 0.203 0.000 2.987 89 T HA 0.400 4.751 4.350 0.001 0.000 0.248 89 T C 0.590 175.320 174.700 0.051 0.000 0.997 89 T CA 0.061 62.225 62.100 0.106 0.000 1.013 89 T CB 0.581 69.485 68.868 0.059 0.000 1.077 89 T HN 0.559 nan 8.240 nan 0.000 0.483 90 A N 0.121 122.959 122.820 0.030 0.000 2.475 90 A HA 0.740 5.060 4.320 0.001 0.000 0.301 90 A C -0.757 176.816 177.584 -0.019 0.000 1.059 90 A CA -0.864 51.175 52.037 0.003 0.000 0.710 90 A CB 1.334 20.329 19.000 -0.008 0.000 1.288 90 A HN 0.555 nan 8.150 nan 0.000 0.408 91 c N 0.110 118.703 118.600 -0.012 0.000 2.889 91 c HA 0.958 5.528 4.570 0.001 0.000 0.307 91 c C -0.304 173.776 174.090 -0.016 0.000 1.251 91 c CA -0.509 55.806 56.329 -0.022 0.000 1.593 91 c CB 1.636 44.148 42.510 0.003 0.000 2.104 91 c HN 1.034 nan 8.230 nan 0.000 0.476 92 E N -0.279 119.909 120.200 -0.019 0.000 2.378 92 E HA 0.378 4.729 4.350 0.001 0.000 0.283 92 E C -1.603 174.992 176.600 -0.008 0.000 0.979 92 E CA -0.436 55.957 56.400 -0.012 0.000 0.795 92 E CB 1.296 30.986 29.700 -0.016 0.000 1.221 92 E HN 0.797 nan 8.360 nan 0.000 0.428 93 c N 3.652 122.252 118.600 0.000 0.000 2.566 93 c HA 0.435 5.005 4.570 0.001 0.000 0.393 93 c C 0.201 174.291 174.090 0.000 0.000 1.309 93 c CA -0.127 56.205 56.329 0.004 0.000 1.801 93 c CB -1.131 41.386 42.510 0.013 0.000 2.493 93 c HN 0.480 nan 8.230 nan 0.000 0.575 94 R N 3.447 123.946 120.500 -0.002 0.000 2.807 94 R HA 0.290 4.631 4.340 0.001 0.000 0.276 94 R C -1.944 174.356 176.300 -0.000 0.000 0.979 94 R CA -1.383 54.715 56.100 -0.003 0.000 0.928 94 R CB 1.441 31.735 30.300 -0.010 0.000 1.191 94 R HN 0.266 nan 8.270 nan 0.000 0.471 95 P HA -0.282 nan 4.420 nan 0.000 0.217 95 P C -0.070 177.231 177.300 0.002 0.000 1.158 95 P CA 2.135 65.236 63.100 0.002 0.000 0.887 95 P CB 0.150 31.851 31.700 0.001 0.000 0.792 96 A N 0.000 122.820 122.820 -0.000 0.000 2.254 96 A HA 0.000 4.321 4.320 0.001 0.000 0.244 96 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 96 A CB 0.000 19.001 19.000 0.001 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486