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 2v19_1_F DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIAGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 2 G C 0.000 174.872 174.900 -0.047 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 K N -0.332 120.029 120.400 -0.066 0.000 2.319 3 K HA 0.531 4.856 4.320 0.007 0.000 0.265 3 K C -0.596 175.875 176.600 -0.215 0.000 1.000 3 K CA -0.005 56.171 56.287 -0.184 0.000 0.943 3 K CB 1.472 33.815 32.500 -0.262 0.000 0.950 3 K HN 0.221 nan 8.250 nan 0.000 0.485 4 V N 3.088 122.804 119.914 -0.329 0.000 2.604 4 V HA 0.342 4.466 4.120 0.007 0.000 0.305 4 V C -1.145 174.691 176.094 -0.429 0.000 1.043 4 V CA -0.906 61.251 62.300 -0.239 0.000 0.888 4 V CB 0.977 32.727 31.823 -0.120 0.000 0.995 4 V HN 0.569 nan 8.190 nan 0.000 0.429 5 Y N 2.249 122.538 120.300 -0.020 0.000 2.487 5 Y HA 0.669 5.224 4.550 0.007 0.000 0.337 5 Y C 0.141 175.921 175.900 -0.199 0.000 1.076 5 Y CA -0.815 57.242 58.100 -0.073 0.000 1.115 5 Y CB 1.828 40.370 38.460 0.136 0.000 1.235 5 Y HN 0.513 nan 8.280 nan 0.000 0.468 6 K N 1.799 121.976 120.400 -0.372 0.000 2.259 6 K HA 0.521 4.846 4.320 0.007 0.000 0.252 6 K C -1.544 174.772 176.600 -0.474 0.000 0.936 6 K CA -0.821 55.198 56.287 -0.447 0.000 0.810 6 K CB 1.104 33.245 32.500 -0.598 0.000 1.143 6 K HN 0.620 nan 8.250 nan 0.000 0.427 7 K N 2.615 122.897 120.400 -0.197 0.000 2.244 7 K HA 0.354 4.678 4.320 0.007 0.000 0.260 7 K C -0.898 175.693 176.600 -0.014 0.000 0.951 7 K CA -0.976 55.233 56.287 -0.131 0.000 0.826 7 K CB 1.895 34.349 32.500 -0.077 0.000 1.108 7 K HN 0.449 nan 8.250 nan 0.000 0.433 8 V N -0.926 119.021 119.914 0.055 0.000 2.815 8 V HA 0.471 4.595 4.120 0.007 0.000 0.314 8 V C -0.522 175.593 176.094 0.035 0.000 1.064 8 V CA -0.922 61.425 62.300 0.077 0.000 0.952 8 V CB 1.802 33.711 31.823 0.144 0.000 1.020 8 V HN 0.796 nan 8.190 nan 0.000 0.439 9 E N 2.637 122.854 120.200 0.029 0.000 2.081 9 E HA 0.619 4.974 4.350 0.007 0.000 0.276 9 E C -1.344 175.263 176.600 0.012 0.000 0.950 9 E CA -0.481 55.930 56.400 0.019 0.000 0.776 9 E CB 1.216 30.929 29.700 0.021 0.000 1.094 9 E HN 0.731 nan 8.360 nan 0.000 0.402 10 L N 3.451 124.676 121.223 0.004 0.000 2.333 10 L HA 0.574 4.918 4.340 0.007 0.000 0.269 10 L C -0.799 176.067 176.870 -0.008 0.000 1.010 10 L CA -1.260 53.576 54.840 -0.008 0.000 0.818 10 L CB 2.108 44.152 42.059 -0.025 0.000 1.306 10 L HN 0.266 nan 8.230 nan 0.000 0.430 11 V N 1.023 120.931 119.914 -0.009 0.000 2.378 11 V HA 0.535 4.659 4.120 0.007 0.000 0.288 11 V C 0.460 176.546 176.094 -0.014 0.000 1.016 11 V CA -0.572 61.724 62.300 -0.006 0.000 0.840 11 V CB 1.331 33.155 31.823 0.003 0.000 0.994 11 V HN 0.865 nan 8.190 nan 0.000 0.431 12 G N 2.860 111.648 108.800 -0.021 0.000 2.400 12 G HA2 0.650 4.614 3.960 0.007 0.000 0.301 12 G HA3 0.650 4.614 3.960 0.007 0.000 0.301 12 G C -0.076 174.823 174.900 -0.000 0.000 1.154 12 G CA -0.096 44.989 45.100 -0.025 0.000 0.852 12 G HN 0.801 nan 8.290 nan 0.000 0.511 13 T N -2.050 112.507 114.554 0.004 0.000 2.900 13 T HA 0.754 5.108 4.350 0.007 0.000 0.295 13 T C -0.524 174.197 174.700 0.035 0.000 1.044 13 T CA -0.755 61.363 62.100 0.029 0.000 0.995 13 T CB 2.068 70.948 68.868 0.019 0.000 1.072 13 T HN 1.158 nan 8.240 nan 0.000 0.473 14 S N 0.342 116.088 115.700 0.076 0.000 2.543 14 S HA 0.330 4.804 4.470 0.007 0.000 0.274 14 S C -0.025 174.665 174.600 0.150 0.000 1.149 14 S CA -0.667 57.580 58.200 0.079 0.000 0.866 14 S CB 1.707 64.937 63.200 0.049 0.000 1.111 14 S HN 0.815 nan 8.310 nan 0.000 0.457 15 E N 1.425 121.691 120.200 0.111 0.000 2.435 15 E HA 0.028 4.382 4.350 0.007 0.000 0.195 15 E C 0.949 177.667 176.600 0.196 0.000 1.029 15 E CA 0.406 56.885 56.400 0.132 0.000 0.865 15 E CB 0.258 29.994 29.700 0.060 0.000 0.833 15 E HN 0.670 nan 8.360 nan 0.000 0.510 16 E N 0.342 120.624 120.200 0.137 0.000 2.075 16 E HA 0.110 4.465 4.350 0.007 0.000 0.190 16 E C 0.971 177.569 176.600 -0.003 0.000 0.969 16 E CA 0.588 57.030 56.400 0.070 0.000 0.815 16 E CB 0.480 30.187 29.700 0.013 0.000 0.776 16 E HN 0.147 nan 8.360 nan 0.000 0.457 17 G N -0.965 107.747 108.800 -0.148 0.000 2.340 17 G HA2 0.193 4.157 3.960 0.007 0.000 0.299 17 G HA3 0.193 4.157 3.960 0.007 0.000 0.299 17 G C -0.108 174.482 174.900 -0.516 0.000 1.291 17 G CA -0.809 43.944 45.100 -0.578 0.000 0.841 17 G HN 0.001 nan 8.290 nan 0.000 0.500 18 L N -0.318 120.592 121.223 -0.522 0.000 2.023 18 L HA 0.055 4.400 4.340 0.007 0.000 0.205 18 L C 2.825 179.610 176.870 -0.142 0.000 1.073 18 L CA 1.516 56.196 54.840 -0.266 0.000 0.745 18 L CB -0.391 41.553 42.059 -0.191 0.000 0.900 18 L HN 0.634 nan 8.230 nan 0.000 0.435 19 E N 0.520 120.643 120.200 -0.128 0.000 2.070 19 E HA -0.263 4.091 4.350 0.007 0.000 0.197 19 E C 2.230 178.776 176.600 -0.091 0.000 1.004 19 E CA 1.698 58.047 56.400 -0.085 0.000 0.805 19 E CB -0.352 29.309 29.700 -0.065 0.000 0.744 19 E HN 0.467 nan 8.360 nan 0.000 0.451 20 A N 0.614 123.379 122.820 -0.092 0.000 1.972 20 A HA -0.082 4.242 4.320 0.007 0.000 0.219 20 A C 2.321 179.870 177.584 -0.059 0.000 1.169 20 A CA 1.771 53.768 52.037 -0.066 0.000 0.635 20 A CB -0.737 18.233 19.000 -0.050 0.000 0.810 20 A HN 0.298 nan 8.150 nan 0.000 0.446 21 A N 0.088 122.875 122.820 -0.056 0.000 1.877 21 A HA -0.073 4.251 4.320 0.007 0.000 0.216 21 A C 2.106 179.645 177.584 -0.075 0.000 1.186 21 A CA 1.515 53.532 52.037 -0.034 0.000 0.620 21 A CB -0.597 18.406 19.000 0.005 0.000 0.822 21 A HN 0.480 nan 8.150 nan 0.000 0.443 22 I N -0.478 120.023 120.570 -0.114 0.000 2.179 22 I HA -0.285 3.889 4.170 0.007 0.000 0.242 22 I C 2.728 178.709 176.117 -0.227 0.000 1.088 22 I CA 1.276 62.451 61.300 -0.209 0.000 1.357 22 I CB -0.353 37.478 38.000 -0.283 0.000 1.051 22 I HN 0.337 nan 8.210 nan 0.000 0.409 23 Q N 0.523 120.222 119.800 -0.169 0.000 2.124 23 Q HA -0.187 4.157 4.340 0.007 0.000 0.202 23 Q C 2.456 178.389 176.000 -0.111 0.000 0.977 23 Q CA 1.828 57.548 55.803 -0.139 0.000 0.850 23 Q CB -0.398 28.285 28.738 -0.092 0.000 0.901 23 Q HN 0.603 nan 8.270 nan 0.000 0.429 24 A N 1.007 123.773 122.820 -0.089 0.000 1.898 24 A HA -0.064 4.261 4.320 0.007 0.000 0.216 24 A C 2.348 179.886 177.584 -0.077 0.000 1.181 24 A CA 1.761 53.757 52.037 -0.068 0.000 0.620 24 A CB -0.624 18.348 19.000 -0.047 0.000 0.819 24 A HN 0.367 nan 8.150 nan 0.000 0.442 25 A N -0.149 122.614 122.820 -0.095 0.000 1.877 25 A HA -0.058 4.266 4.320 0.007 0.000 0.216 25 A C 2.150 179.667 177.584 -0.112 0.000 1.186 25 A CA 1.543 53.522 52.037 -0.097 0.000 0.620 25 A CB -0.619 18.318 19.000 -0.106 0.000 0.822 25 A HN 0.473 nan 8.150 nan 0.000 0.443 26 L N -1.001 120.134 121.223 -0.146 0.000 2.141 26 L HA -0.132 4.212 4.340 0.007 0.000 0.209 26 L C 2.987 179.798 176.870 -0.099 0.000 1.094 26 L CA 0.871 55.629 54.840 -0.136 0.000 0.763 26 L CB -0.510 41.445 42.059 -0.175 0.000 0.908 26 L HN 0.448 nan 8.230 nan 0.000 0.437 27 A N 0.106 122.873 122.820 -0.088 0.000 2.014 27 A HA -0.191 4.133 4.320 0.007 0.000 0.218 27 A C 2.351 179.895 177.584 -0.067 0.000 1.163 27 A CA 1.367 53.363 52.037 -0.069 0.000 0.652 27 A CB -0.322 18.643 19.000 -0.058 0.000 0.808 27 A HN 0.266 nan 8.150 nan 0.000 0.449 28 R N 0.183 120.641 120.500 -0.070 0.000 2.075 28 R HA 0.162 4.506 4.340 0.007 0.000 0.226 28 R C 2.094 178.344 176.300 -0.083 0.000 1.114 28 R CA 1.675 57.735 56.100 -0.067 0.000 0.972 28 R CB -0.934 29.331 30.300 -0.059 0.000 0.869 28 R HN 0.315 nan 8.270 nan 0.000 0.437 29 A N 0.940 123.702 122.820 -0.097 0.000 1.908 29 A HA -0.190 4.135 4.320 0.007 0.000 0.218 29 A C 2.206 179.705 177.584 -0.141 0.000 1.181 29 A CA 1.734 53.694 52.037 -0.128 0.000 0.627 29 A CB -0.627 18.294 19.000 -0.133 0.000 0.818 29 A HN 0.433 nan 8.150 nan 0.000 0.445 30 R N -0.273 120.160 120.500 -0.112 0.000 2.193 30 R HA -0.100 4.244 4.340 0.007 0.000 0.229 30 R C 1.850 178.089 176.300 -0.100 0.000 1.110 30 R CA 1.752 57.790 56.100 -0.103 0.000 0.988 30 R CB -0.237 30.018 30.300 -0.074 0.000 0.871 30 R HN 0.473 nan 8.270 nan 0.000 0.458 31 K N -0.839 119.506 120.400 -0.091 0.000 2.155 31 K HA -0.040 4.284 4.320 0.007 0.000 0.203 31 K C 1.295 177.843 176.600 -0.086 0.000 1.052 31 K CA 1.773 58.014 56.287 -0.077 0.000 0.948 31 K CB 0.384 32.846 32.500 -0.064 0.000 0.728 31 K HN 0.431 nan 8.250 nan 0.000 0.448 32 T N -3.031 111.457 114.554 -0.110 0.000 2.966 32 T HA 0.293 4.647 4.350 0.007 0.000 0.254 32 T C 0.457 175.061 174.700 -0.160 0.000 0.961 32 T CA -0.438 61.595 62.100 -0.113 0.000 0.915 32 T CB 0.293 69.103 68.868 -0.096 0.000 1.186 32 T HN -0.132 nan 8.240 nan 0.000 0.505 33 L N 1.571 122.658 121.223 -0.225 0.000 2.331 33 L HA 0.667 5.011 4.340 0.007 0.000 0.275 33 L C -0.039 176.655 176.870 -0.295 0.000 1.022 33 L CA -1.182 53.446 54.840 -0.352 0.000 0.812 33 L CB 1.859 43.553 42.059 -0.609 0.000 1.257 33 L HN -0.009 nan 8.230 nan 0.000 0.435 34 R N 0.956 121.285 120.500 -0.286 0.000 2.778 34 R HA 0.471 4.815 4.340 0.007 0.000 0.277 34 R C -0.676 175.505 176.300 -0.198 0.000 0.977 34 R CA -0.947 54.948 56.100 -0.341 0.000 0.950 34 R CB 1.274 31.271 30.300 -0.506 0.000 1.165 34 R HN 0.661 nan 8.270 nan 0.000 0.474 35 H N -0.028 119.087 119.070 0.075 0.000 2.903 35 H HA -0.144 4.417 4.556 0.007 0.000 0.285 35 H C -0.491 174.976 175.328 0.232 0.000 1.231 35 H CA 0.256 56.399 56.048 0.158 0.000 1.135 35 H CB -1.851 28.025 29.762 0.191 0.000 1.328 35 H HN 0.448 nan 8.280 nan 0.000 0.388 36 L N 1.125 122.468 121.223 0.199 0.000 2.513 36 L HA -0.024 4.320 4.340 0.007 0.000 0.272 36 L C 1.242 178.258 176.870 0.243 0.000 1.187 36 L CA 0.624 55.583 54.840 0.197 0.000 0.895 36 L CB 0.401 42.497 42.059 0.063 0.000 1.147 36 L HN 0.099 nan 8.230 nan 0.000 0.483 37 D N 1.512 122.090 120.400 0.297 0.000 2.856 37 D HA 0.107 4.751 4.640 0.007 0.000 0.283 37 D C -0.189 176.353 176.300 0.403 0.000 1.051 37 D CA 0.507 54.724 54.000 0.363 0.000 0.965 37 D CB 0.443 41.541 40.800 0.498 0.000 1.201 37 D HN 0.565 nan 8.370 nan 0.000 0.474 38 W N 0.798 122.166 121.300 0.113 0.000 3.042 38 W HA 0.593 5.257 4.660 0.006 0.000 0.342 38 W C -1.822 174.796 176.519 0.165 0.000 1.240 38 W CA -1.368 56.011 57.345 0.056 0.000 1.166 38 W CB 0.547 29.959 29.460 -0.079 0.000 1.469 38 W HN -0.152 nan 8.180 nan 0.000 0.579 39 F N -0.132 119.843 119.950 0.042 0.000 2.626 39 F HA 0.807 5.337 4.527 0.006 0.000 0.311 39 F C -1.240 174.621 175.800 0.102 0.000 1.088 39 F CA -1.582 56.364 58.000 -0.090 0.000 0.949 39 F CB 2.020 40.992 39.000 -0.046 0.000 1.322 39 F HN 0.480 nan 8.300 nan 0.000 0.461 40 E N 1.599 121.927 120.200 0.214 0.000 2.256 40 E HA 0.518 4.872 4.350 0.007 0.000 0.268 40 E C -1.540 175.187 176.600 0.213 0.000 0.877 40 E CA -1.204 55.295 56.400 0.165 0.000 0.757 40 E CB 2.993 32.792 29.700 0.164 0.000 1.183 40 E HN 0.545 nan 8.360 nan 0.000 0.418 41 V N 4.351 124.382 119.914 0.196 0.000 2.455 41 V HA 0.065 4.189 4.120 0.007 0.000 0.273 41 V C 0.807 176.962 176.094 0.101 0.000 1.045 41 V CA -0.059 62.337 62.300 0.161 0.000 0.976 41 V CB 1.016 32.932 31.823 0.156 0.000 0.993 41 V HN 0.639 nan 8.190 nan 0.000 0.475 42 K N 2.896 123.345 120.400 0.083 0.000 2.262 42 K HA 0.288 4.612 4.320 0.007 0.000 0.200 42 K C 0.364 176.995 176.600 0.052 0.000 1.058 42 K CA 0.695 57.019 56.287 0.062 0.000 0.974 42 K CB 0.552 33.085 32.500 0.054 0.000 0.910 42 K HN 0.799 nan 8.250 nan 0.000 0.484 43 E N 0.046 120.277 120.200 0.051 0.000 2.383 43 E HA 0.479 4.833 4.350 0.007 0.000 0.275 43 E C -0.868 175.763 176.600 0.052 0.000 0.918 43 E CA -0.538 55.889 56.400 0.046 0.000 0.764 43 E CB 2.599 32.321 29.700 0.037 0.000 1.252 43 E HN -0.111 nan 8.360 nan 0.000 0.449 44 I N 1.508 122.110 120.570 0.053 0.000 2.436 44 I HA 0.698 4.872 4.170 0.007 0.000 0.289 44 I C -0.367 175.786 176.117 0.060 0.000 1.010 44 I CA -0.481 60.859 61.300 0.066 0.000 1.098 44 I CB 1.591 39.637 38.000 0.077 0.000 1.266 44 I HN 0.657 nan 8.210 nan 0.000 0.434 45 A N 4.271 127.126 122.820 0.059 0.000 2.507 45 A HA 1.055 5.379 4.320 0.007 0.000 0.284 45 A C -0.456 177.144 177.584 0.026 0.000 1.281 45 A CA -0.448 51.611 52.037 0.036 0.000 0.744 45 A CB 1.796 20.808 19.000 0.021 0.000 1.332 45 A HN 0.850 nan 8.150 nan 0.000 0.454 46 G N -1.751 107.039 108.800 -0.017 0.000 2.349 46 G HA2 0.622 4.586 3.960 0.007 0.000 0.294 46 G HA3 0.622 4.586 3.960 0.007 0.000 0.294 46 G C -0.686 174.168 174.900 -0.078 0.000 1.380 46 G CA 0.351 45.410 45.100 -0.067 0.000 0.811 46 G HN 1.562 nan 8.290 nan 0.000 0.519 47 T N -1.693 112.800 114.554 -0.102 0.000 2.945 47 T HA 0.790 5.144 4.350 0.007 0.000 0.286 47 T C -0.170 174.468 174.700 -0.103 0.000 1.025 47 T CA -0.678 61.374 62.100 -0.080 0.000 1.039 47 T CB 1.761 70.593 68.868 -0.061 0.000 1.068 47 T HN 0.550 nan 8.240 nan 0.000 0.497 48 I N 0.828 121.354 120.570 -0.074 0.000 2.474 48 I HA 0.671 4.845 4.170 0.007 0.000 0.294 48 I C 0.717 176.801 176.117 -0.054 0.000 1.005 48 I CA -0.747 60.511 61.300 -0.071 0.000 1.113 48 I CB 1.982 39.950 38.000 -0.054 0.000 1.289 48 I HN 0.977 nan 8.210 nan 0.000 0.436 49 G N 3.205 111.973 108.800 -0.053 0.000 3.251 49 G HA2 0.332 4.296 3.960 0.007 0.000 0.248 49 G HA3 0.332 4.296 3.960 0.007 0.000 0.248 49 G C 0.242 175.124 174.900 -0.030 0.000 1.320 49 G CA -0.217 44.860 45.100 -0.037 0.000 0.982 49 G HN 0.518 nan 8.290 nan 0.000 0.575 50 E N -0.205 119.981 120.200 -0.023 0.000 2.274 50 E HA -0.025 4.329 4.350 0.007 0.000 0.194 50 E C 2.019 178.609 176.600 -0.015 0.000 0.996 50 E CA 0.926 57.316 56.400 -0.017 0.000 0.840 50 E CB 0.147 29.840 29.700 -0.012 0.000 0.772 50 E HN 0.377 nan 8.360 nan 0.000 0.491 51 A N 0.618 123.428 122.820 -0.018 0.000 2.379 51 A HA 0.472 4.796 4.320 0.007 0.000 0.236 51 A C 1.146 178.719 177.584 -0.018 0.000 1.272 51 A CA 0.735 52.764 52.037 -0.013 0.000 0.886 51 A CB -0.025 18.969 19.000 -0.009 0.000 0.962 51 A HN 0.263 nan 8.150 nan 0.000 0.504 52 G N -1.096 107.687 108.800 -0.029 0.000 2.601 52 G HA2 -0.134 3.830 3.960 0.007 0.000 0.224 52 G HA3 -0.134 3.830 3.960 0.007 0.000 0.224 52 G C -0.085 174.766 174.900 -0.081 0.000 1.171 52 G CA -0.361 44.714 45.100 -0.042 0.000 1.009 52 G HN 0.773 nan 8.290 nan 0.000 0.589 53 V N 2.473 122.312 119.914 -0.126 0.000 2.493 53 V HA 0.251 4.375 4.120 0.007 0.000 0.292 53 V C 1.761 177.735 176.094 -0.199 0.000 1.016 53 V CA 1.889 64.032 62.300 -0.261 0.000 1.097 53 V CB 1.118 32.609 31.823 -0.554 0.000 0.947 53 V HN 0.908 nan 8.190 nan 0.000 0.479 54 K N 3.966 124.261 120.400 -0.175 0.000 2.078 54 K HA 0.137 4.461 4.320 0.007 0.000 0.203 54 K C 0.724 177.254 176.600 -0.117 0.000 1.043 54 K CA 0.775 56.996 56.287 -0.110 0.000 0.960 54 K CB 0.336 32.791 32.500 -0.075 0.000 0.761 54 K HN 0.758 nan 8.250 nan 0.000 0.448 55 E N -0.275 119.826 120.200 -0.165 0.000 2.263 55 E HA 0.174 4.529 4.350 0.007 0.000 0.268 55 E C -1.674 174.825 176.600 -0.168 0.000 0.884 55 E CA -0.730 55.612 56.400 -0.098 0.000 0.766 55 E CB 1.134 30.808 29.700 -0.042 0.000 1.196 55 E HN 0.072 nan 8.360 nan 0.000 0.416 56 Y N 1.866 122.163 120.300 -0.006 0.000 2.319 56 Y HA 0.211 4.762 4.550 0.001 0.000 0.328 56 Y C 0.295 176.190 175.900 -0.008 0.000 1.133 56 Y CA -0.056 58.040 58.100 -0.005 0.000 1.265 56 Y CB 1.094 39.551 38.460 -0.005 0.000 1.218 56 Y HN 0.301 nan 8.280 nan 0.000 0.508 57 Q N 2.492 122.370 119.800 0.131 0.000 2.310 57 Q HA 0.602 4.946 4.340 0.007 0.000 0.270 57 Q C -1.541 174.501 176.000 0.070 0.000 1.025 57 Q CA -0.833 55.013 55.803 0.072 0.000 0.772 57 Q CB 2.549 31.308 28.738 0.035 0.000 1.253 57 Q HN 0.417 nan 8.270 nan 0.000 0.450 58 V N 2.907 122.850 119.914 0.049 0.000 2.407 58 V HA 0.337 4.461 4.120 0.007 0.000 0.291 58 V C -0.270 175.839 176.094 0.025 0.000 1.018 58 V CA -0.838 61.486 62.300 0.040 0.000 0.842 58 V CB 1.725 33.564 31.823 0.027 0.000 0.996 58 V HN 0.526 nan 8.190 nan 0.000 0.426 59 V N 7.025 126.959 119.914 0.034 0.000 2.406 59 V HA 0.506 4.631 4.120 0.007 0.000 0.272 59 V C -0.182 175.938 176.094 0.044 0.000 1.043 59 V CA -0.263 62.055 62.300 0.030 0.000 0.915 59 V CB 0.984 32.825 31.823 0.031 0.000 0.988 59 V HN 0.756 nan 8.190 nan 0.000 0.466 60 L N 2.854 124.099 121.223 0.036 0.000 2.371 60 L HA 0.764 5.108 4.340 0.007 0.000 0.262 60 L C -0.441 176.456 176.870 0.046 0.000 1.006 60 L CA -0.759 54.120 54.840 0.066 0.000 0.818 60 L CB 1.755 43.863 42.059 0.081 0.000 1.354 60 L HN 0.398 nan 8.230 nan 0.000 0.415 61 E N 1.576 121.811 120.200 0.057 0.000 2.174 61 E HA 0.483 4.837 4.350 0.007 0.000 0.282 61 E C -1.096 175.465 176.600 -0.065 0.000 0.992 61 E CA -0.673 55.729 56.400 0.003 0.000 0.803 61 E CB 2.528 32.233 29.700 0.010 0.000 1.090 61 E HN 0.479 nan 8.360 nan 0.000 0.396 62 V N 2.504 122.363 119.914 -0.091 0.000 2.347 62 V HA 0.379 4.504 4.120 0.007 0.000 0.280 62 V C 0.556 176.484 176.094 -0.276 0.000 1.021 62 V CA -0.719 61.496 62.300 -0.142 0.000 0.847 62 V CB 1.549 33.358 31.823 -0.024 0.000 0.990 62 V HN 0.735 nan 8.190 nan 0.000 0.444 63 G N 4.606 112.915 108.800 -0.818 0.000 2.356 63 G HA2 0.714 4.678 3.960 0.007 0.000 0.298 63 G HA3 0.714 4.678 3.960 0.007 0.000 0.298 63 G C -0.975 173.756 174.900 -0.281 0.000 1.145 63 G CA -0.322 44.116 45.100 -1.103 0.000 0.850 63 G HN 0.727 nan 8.290 nan 0.000 0.487 64 F N -0.008 119.896 119.950 -0.077 0.000 2.613 64 F HA 0.679 5.211 4.527 0.007 0.000 0.310 64 F C -0.270 175.740 175.800 0.351 0.000 1.085 64 F CA -1.702 56.404 58.000 0.177 0.000 0.945 64 F CB 1.646 40.701 39.000 0.093 0.000 1.298 64 F HN 0.471 nan 8.300 nan 0.000 0.455 65 R N 2.802 123.599 120.500 0.496 0.000 2.389 65 R HA 0.426 4.771 4.340 0.007 0.000 0.295 65 R C -0.879 175.463 176.300 0.070 0.000 1.075 65 R CA -0.472 55.669 56.100 0.069 0.000 1.005 65 R CB 0.583 30.870 30.300 -0.022 0.000 0.987 65 R HN 0.859 nan 8.270 nan 0.000 0.452 66 L N 4.380 125.523 121.223 -0.134 0.000 2.367 66 L HA 0.130 4.475 4.340 0.007 0.000 0.275 66 L C 0.431 177.283 176.870 -0.031 0.000 1.129 66 L CA 0.097 54.922 54.840 -0.025 0.000 0.839 66 L CB 1.023 43.026 42.059 -0.094 0.000 1.133 66 L HN 0.589 nan 8.230 nan 0.000 0.453 67 E N 2.492 122.729 120.200 0.062 0.000 2.373 67 E HA 0.036 4.390 4.350 0.007 0.000 0.267 67 E C 0.041 176.643 176.600 0.003 0.000 1.032 67 E CA -0.521 55.895 56.400 0.027 0.000 0.889 67 E CB 0.925 30.684 29.700 0.099 0.000 0.984 67 E HN 0.368 nan 8.360 nan 0.000 0.425 68 E N 0.000 120.189 120.200 -0.018 0.000 2.725 68 E HA 0.000 4.354 4.350 0.007 0.000 0.291 68 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 68 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440