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_E 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 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.867 174.900 -0.054 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 3 K N 0.413 120.770 120.400 -0.071 0.000 2.295 3 K HA 0.565 4.884 4.320 -0.001 0.000 0.270 3 K C -0.785 175.688 176.600 -0.211 0.000 1.011 3 K CA -0.066 56.110 56.287 -0.185 0.000 0.953 3 K CB 2.047 34.403 32.500 -0.240 0.000 0.956 3 K HN 0.151 nan 8.250 nan 0.000 0.477 4 V N 3.110 122.828 119.914 -0.327 0.000 2.656 4 V HA 0.335 4.455 4.120 -0.001 0.000 0.307 4 V C -1.083 174.755 176.094 -0.427 0.000 1.051 4 V CA -0.998 61.160 62.300 -0.238 0.000 0.893 4 V CB 0.859 32.610 31.823 -0.120 0.000 0.999 4 V HN 0.576 nan 8.190 nan 0.000 0.426 5 Y N 2.131 122.414 120.300 -0.028 0.000 2.528 5 Y HA 0.679 5.228 4.550 -0.002 0.000 0.335 5 Y C 0.178 175.953 175.900 -0.208 0.000 1.093 5 Y CA -0.794 57.256 58.100 -0.083 0.000 1.134 5 Y CB 1.753 40.294 38.460 0.134 0.000 1.253 5 Y HN 0.528 nan 8.280 nan 0.000 0.478 6 K N 1.529 121.701 120.400 -0.381 0.000 2.259 6 K HA 0.527 4.847 4.320 -0.001 0.000 0.249 6 K C -1.568 174.792 176.600 -0.400 0.000 0.942 6 K CA -0.847 55.183 56.287 -0.428 0.000 0.816 6 K CB 1.156 33.296 32.500 -0.600 0.000 1.155 6 K HN 0.620 nan 8.250 nan 0.000 0.428 7 K N 2.502 122.814 120.400 -0.147 0.000 2.274 7 K HA 0.342 4.662 4.320 -0.001 0.000 0.262 7 K C -0.967 175.647 176.600 0.023 0.000 0.961 7 K CA -0.976 55.263 56.287 -0.080 0.000 0.833 7 K CB 1.901 34.378 32.500 -0.039 0.000 1.102 7 K HN 0.443 nan 8.250 nan 0.000 0.436 8 V N -0.821 119.147 119.914 0.089 0.000 2.715 8 V HA 0.466 4.586 4.120 -0.001 0.000 0.310 8 V C -0.468 175.651 176.094 0.041 0.000 1.054 8 V CA -0.902 61.453 62.300 0.092 0.000 0.928 8 V CB 1.762 33.672 31.823 0.146 0.000 1.007 8 V HN 0.799 nan 8.190 nan 0.000 0.437 9 E N 2.955 123.175 120.200 0.032 0.000 2.081 9 E HA 0.620 4.970 4.350 -0.001 0.000 0.276 9 E C -1.292 175.316 176.600 0.012 0.000 0.950 9 E CA -0.496 55.917 56.400 0.021 0.000 0.776 9 E CB 1.257 30.971 29.700 0.024 0.000 1.094 9 E HN 0.747 nan 8.360 nan 0.000 0.402 10 L N 3.144 124.369 121.223 0.003 0.000 2.319 10 L HA 0.603 4.942 4.340 -0.001 0.000 0.267 10 L C -0.789 176.077 176.870 -0.007 0.000 1.011 10 L CA -1.274 53.560 54.840 -0.009 0.000 0.818 10 L CB 2.128 44.170 42.059 -0.029 0.000 1.316 10 L HN 0.278 nan 8.230 nan 0.000 0.432 11 V N 0.783 120.692 119.914 -0.010 0.000 2.380 11 V HA 0.470 4.589 4.120 -0.001 0.000 0.286 11 V C 0.400 176.487 176.094 -0.013 0.000 1.015 11 V CA -0.600 61.697 62.300 -0.005 0.000 0.834 11 V CB 1.307 33.132 31.823 0.003 0.000 1.009 11 V HN 0.859 nan 8.190 nan 0.000 0.428 12 G N 2.886 111.674 108.800 -0.020 0.000 2.444 12 G HA2 0.617 4.576 3.960 -0.001 0.000 0.268 12 G HA3 0.617 4.576 3.960 -0.001 0.000 0.268 12 G C 0.008 174.908 174.900 0.001 0.000 1.203 12 G CA 0.067 45.153 45.100 -0.025 0.000 0.835 12 G HN 0.788 nan 8.290 nan 0.000 0.543 13 T N -2.123 112.434 114.554 0.005 0.000 2.906 13 T HA 0.751 5.100 4.350 -0.001 0.000 0.295 13 T C -0.509 174.213 174.700 0.036 0.000 1.061 13 T CA -0.678 61.441 62.100 0.030 0.000 1.000 13 T CB 2.088 70.968 68.868 0.019 0.000 1.103 13 T HN 1.232 nan 8.240 nan 0.000 0.486 14 S N 0.288 116.034 115.700 0.078 0.000 2.558 14 S HA 0.322 4.792 4.470 -0.001 0.000 0.277 14 S C -0.063 174.626 174.600 0.148 0.000 1.143 14 S CA -0.650 57.598 58.200 0.081 0.000 0.865 14 S CB 1.659 64.891 63.200 0.053 0.000 1.102 14 S HN 0.821 nan 8.310 nan 0.000 0.454 15 E N 1.396 121.660 120.200 0.107 0.000 2.442 15 E HA 0.032 4.381 4.350 -0.001 0.000 0.195 15 E C 0.975 177.688 176.600 0.188 0.000 1.030 15 E CA 0.397 56.868 56.400 0.119 0.000 0.869 15 E CB 0.250 29.982 29.700 0.052 0.000 0.857 15 E HN 0.673 nan 8.360 nan 0.000 0.505 16 E N 0.373 120.661 120.200 0.147 0.000 2.057 16 E HA 0.105 4.455 4.350 -0.001 0.000 0.190 16 E C 0.969 177.597 176.600 0.045 0.000 0.969 16 E CA 0.604 57.056 56.400 0.088 0.000 0.812 16 E CB 0.447 30.162 29.700 0.025 0.000 0.777 16 E HN 0.144 nan 8.360 nan 0.000 0.455 17 G N -1.003 107.744 108.800 -0.089 0.000 2.342 17 G HA2 0.194 4.154 3.960 -0.001 0.000 0.297 17 G HA3 0.194 4.154 3.960 -0.001 0.000 0.297 17 G C -0.092 174.502 174.900 -0.509 0.000 1.313 17 G CA -0.816 43.967 45.100 -0.528 0.000 0.830 17 G HN 0.001 nan 8.290 nan 0.000 0.506 18 L N -0.300 120.591 121.223 -0.554 0.000 2.023 18 L HA 0.037 4.376 4.340 -0.001 0.000 0.205 18 L C 2.829 179.611 176.870 -0.147 0.000 1.073 18 L CA 1.572 56.240 54.840 -0.287 0.000 0.745 18 L CB -0.431 41.498 42.059 -0.217 0.000 0.900 18 L HN 0.644 nan 8.230 nan 0.000 0.435 19 E N 0.581 120.704 120.200 -0.129 0.000 2.086 19 E HA -0.270 4.080 4.350 -0.001 0.000 0.200 19 E C 2.218 178.764 176.600 -0.090 0.000 1.012 19 E CA 1.744 58.093 56.400 -0.086 0.000 0.812 19 E CB -0.357 29.304 29.700 -0.065 0.000 0.743 19 E HN 0.476 nan 8.360 nan 0.000 0.453 20 A N 0.543 123.310 122.820 -0.089 0.000 1.969 20 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 20 A C 2.300 179.850 177.584 -0.057 0.000 1.169 20 A CA 1.688 53.687 52.037 -0.064 0.000 0.635 20 A CB -0.668 18.305 19.000 -0.044 0.000 0.810 20 A HN 0.295 nan 8.150 nan 0.000 0.445 21 A N 0.184 122.971 122.820 -0.055 0.000 1.873 21 A HA -0.054 4.265 4.320 -0.001 0.000 0.215 21 A C 2.090 179.630 177.584 -0.073 0.000 1.186 21 A CA 1.444 53.462 52.037 -0.033 0.000 0.616 21 A CB -0.609 18.394 19.000 0.006 0.000 0.823 21 A HN 0.470 nan 8.150 nan 0.000 0.442 22 I N -0.359 120.145 120.570 -0.110 0.000 2.163 22 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 22 I C 2.757 178.740 176.117 -0.223 0.000 1.085 22 I CA 1.454 62.633 61.300 -0.202 0.000 1.347 22 I CB -0.392 37.446 38.000 -0.268 0.000 1.044 22 I HN 0.356 nan 8.210 nan 0.000 0.408 23 Q N 0.474 120.172 119.800 -0.169 0.000 2.124 23 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 23 Q C 2.462 178.396 176.000 -0.111 0.000 0.977 23 Q CA 1.799 57.518 55.803 -0.141 0.000 0.850 23 Q CB -0.382 28.300 28.738 -0.094 0.000 0.901 23 Q HN 0.613 nan 8.270 nan 0.000 0.429 24 A N 1.047 123.814 122.820 -0.089 0.000 1.902 24 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 24 A C 2.339 179.876 177.584 -0.078 0.000 1.181 24 A CA 1.789 53.786 52.037 -0.068 0.000 0.623 24 A CB -0.597 18.375 19.000 -0.046 0.000 0.818 24 A HN 0.373 nan 8.150 nan 0.000 0.443 25 A N -0.277 122.485 122.820 -0.096 0.000 1.902 25 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 25 A C 2.145 179.659 177.584 -0.116 0.000 1.181 25 A CA 1.461 53.438 52.037 -0.099 0.000 0.623 25 A CB -0.555 18.381 19.000 -0.106 0.000 0.818 25 A HN 0.469 nan 8.150 nan 0.000 0.443 26 L N -0.981 120.152 121.223 -0.150 0.000 2.156 26 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 26 L C 3.026 179.834 176.870 -0.104 0.000 1.095 26 L CA 0.853 55.608 54.840 -0.143 0.000 0.770 26 L CB -0.532 41.417 42.059 -0.184 0.000 0.914 26 L HN 0.443 nan 8.230 nan 0.000 0.439 27 A N 0.282 123.047 122.820 -0.092 0.000 1.930 27 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 27 A C 2.361 179.902 177.584 -0.071 0.000 1.175 27 A CA 1.635 53.629 52.037 -0.072 0.000 0.627 27 A CB -0.366 18.598 19.000 -0.060 0.000 0.815 27 A HN 0.278 nan 8.150 nan 0.000 0.443 28 R N 0.174 120.629 120.500 -0.074 0.000 2.075 28 R HA 0.134 4.474 4.340 -0.001 0.000 0.226 28 R C 2.120 178.368 176.300 -0.087 0.000 1.114 28 R CA 1.733 57.791 56.100 -0.070 0.000 0.972 28 R CB -1.000 29.263 30.300 -0.062 0.000 0.869 28 R HN 0.327 nan 8.270 nan 0.000 0.437 29 A N 1.051 123.810 122.820 -0.102 0.000 1.908 29 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 29 A C 2.219 179.715 177.584 -0.147 0.000 1.181 29 A CA 1.866 53.822 52.037 -0.136 0.000 0.627 29 A CB -0.660 18.255 19.000 -0.141 0.000 0.818 29 A HN 0.461 nan 8.150 nan 0.000 0.445 30 R N -0.487 119.944 120.500 -0.114 0.000 2.193 30 R HA -0.117 4.223 4.340 -0.001 0.000 0.229 30 R C 1.843 178.083 176.300 -0.101 0.000 1.110 30 R CA 1.755 57.793 56.100 -0.104 0.000 0.988 30 R CB -0.218 30.036 30.300 -0.076 0.000 0.871 30 R HN 0.395 nan 8.270 nan 0.000 0.458 31 K N -0.573 119.772 120.400 -0.093 0.000 2.097 31 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 31 K C 1.499 178.047 176.600 -0.087 0.000 1.050 31 K CA 1.979 58.219 56.287 -0.078 0.000 0.938 31 K CB 0.283 32.743 32.500 -0.066 0.000 0.718 31 K HN 0.476 nan 8.250 nan 0.000 0.442 32 T N -3.403 111.084 114.554 -0.111 0.000 2.969 32 T HA 0.314 4.663 4.350 -0.001 0.000 0.258 32 T C 0.353 174.958 174.700 -0.159 0.000 0.962 32 T CA -0.462 61.571 62.100 -0.113 0.000 0.903 32 T CB 0.280 69.090 68.868 -0.097 0.000 1.177 32 T HN -0.125 nan 8.240 nan 0.000 0.511 33 L N 1.707 122.796 121.223 -0.223 0.000 2.334 33 L HA 0.663 5.003 4.340 -0.001 0.000 0.276 33 L C -0.087 176.614 176.870 -0.282 0.000 1.014 33 L CA -1.152 53.480 54.840 -0.346 0.000 0.815 33 L CB 1.976 43.674 42.059 -0.602 0.000 1.268 33 L HN -0.007 nan 8.230 nan 0.000 0.428 34 R N 1.296 121.640 120.500 -0.260 0.000 2.732 34 R HA 0.477 4.817 4.340 -0.001 0.000 0.278 34 R C -0.611 175.602 176.300 -0.144 0.000 0.976 34 R CA -0.949 54.974 56.100 -0.296 0.000 0.963 34 R CB 1.210 31.243 30.300 -0.444 0.000 1.150 34 R HN 0.647 nan 8.270 nan 0.000 0.478 35 H N -0.068 119.051 119.070 0.082 0.000 2.903 35 H HA -0.143 4.412 4.556 -0.000 0.000 0.285 35 H C -0.496 174.969 175.328 0.229 0.000 1.231 35 H CA 0.235 56.378 56.048 0.159 0.000 1.135 35 H CB -1.819 28.056 29.762 0.189 0.000 1.328 35 H HN 0.453 nan 8.280 nan 0.000 0.388 36 L N 1.121 122.467 121.223 0.205 0.000 2.559 36 L HA -0.027 4.313 4.340 -0.001 0.000 0.274 36 L C 1.327 178.343 176.870 0.243 0.000 1.205 36 L CA 0.666 55.623 54.840 0.195 0.000 0.907 36 L CB 0.407 42.501 42.059 0.060 0.000 1.153 36 L HN 0.122 nan 8.230 nan 0.000 0.490 37 D N 1.514 122.091 120.400 0.294 0.000 2.766 37 D HA 0.107 4.747 4.640 -0.001 0.000 0.284 37 D C -0.226 176.328 176.300 0.424 0.000 1.050 37 D CA 0.524 54.750 54.000 0.377 0.000 0.945 37 D CB 0.548 41.668 40.800 0.533 0.000 1.272 37 D HN 0.562 nan 8.370 nan 0.000 0.482 38 W N 0.902 122.276 121.300 0.124 0.000 3.025 38 W HA 0.576 5.235 4.660 -0.001 0.000 0.343 38 W C -1.891 174.738 176.519 0.183 0.000 1.246 38 W CA -1.371 56.020 57.345 0.076 0.000 1.178 38 W CB 0.463 29.886 29.460 -0.062 0.000 1.463 38 W HN -0.161 nan 8.180 nan 0.000 0.578 39 F N -0.007 119.956 119.950 0.021 0.000 2.613 39 F HA 0.813 5.339 4.527 -0.001 0.000 0.310 39 F C -1.177 174.683 175.800 0.101 0.000 1.085 39 F CA -1.536 56.405 58.000 -0.098 0.000 0.945 39 F CB 2.045 41.014 39.000 -0.051 0.000 1.298 39 F HN 0.475 nan 8.300 nan 0.000 0.455 40 E N 1.731 122.048 120.200 0.194 0.000 2.234 40 E HA 0.536 4.885 4.350 -0.001 0.000 0.266 40 E C -1.476 175.249 176.600 0.208 0.000 0.877 40 E CA -1.231 55.260 56.400 0.151 0.000 0.758 40 E CB 2.976 32.771 29.700 0.158 0.000 1.170 40 E HN 0.543 nan 8.360 nan 0.000 0.415 41 V N 4.203 124.231 119.914 0.192 0.000 2.461 41 V HA 0.074 4.194 4.120 -0.001 0.000 0.275 41 V C 0.780 176.934 176.094 0.101 0.000 1.047 41 V CA -0.103 62.293 62.300 0.161 0.000 0.955 41 V CB 1.128 33.045 31.823 0.158 0.000 0.988 41 V HN 0.649 nan 8.190 nan 0.000 0.471 42 K N 2.764 123.213 120.400 0.082 0.000 2.262 42 K HA 0.299 4.618 4.320 -0.001 0.000 0.200 42 K C 0.336 176.967 176.600 0.052 0.000 1.058 42 K CA 0.684 57.008 56.287 0.062 0.000 0.974 42 K CB 0.547 33.080 32.500 0.055 0.000 0.910 42 K HN 0.796 nan 8.250 nan 0.000 0.484 43 E N 0.087 120.318 120.200 0.052 0.000 2.383 43 E HA 0.495 4.845 4.350 -0.001 0.000 0.275 43 E C -0.867 175.765 176.600 0.052 0.000 0.918 43 E CA -0.549 55.879 56.400 0.046 0.000 0.764 43 E CB 2.647 32.369 29.700 0.038 0.000 1.252 43 E HN -0.104 nan 8.360 nan 0.000 0.449 44 I N 1.475 122.077 120.570 0.054 0.000 2.418 44 I HA 0.702 4.871 4.170 -0.001 0.000 0.287 44 I C -0.469 175.686 176.117 0.064 0.000 1.008 44 I CA -0.493 60.848 61.300 0.068 0.000 1.104 44 I CB 1.632 39.678 38.000 0.077 0.000 1.264 44 I HN 0.655 nan 8.210 nan 0.000 0.438 45 A N 4.252 127.111 122.820 0.065 0.000 2.524 45 A HA 1.050 5.369 4.320 -0.001 0.000 0.289 45 A C -0.563 177.040 177.584 0.033 0.000 1.248 45 A CA -0.489 51.573 52.037 0.041 0.000 0.712 45 A CB 1.872 20.887 19.000 0.025 0.000 1.312 45 A HN 0.845 nan 8.150 nan 0.000 0.441 46 G N -1.512 107.282 108.800 -0.011 0.000 2.451 46 G HA2 0.633 4.593 3.960 -0.001 0.000 0.292 46 G HA3 0.633 4.593 3.960 -0.001 0.000 0.292 46 G C -0.689 174.167 174.900 -0.073 0.000 1.427 46 G CA 0.338 45.401 45.100 -0.062 0.000 0.792 46 G HN 1.514 nan 8.290 nan 0.000 0.498 47 T N -1.605 112.892 114.554 -0.095 0.000 2.943 47 T HA 0.782 5.132 4.350 -0.001 0.000 0.284 47 T C -0.125 174.516 174.700 -0.099 0.000 1.015 47 T CA -0.643 61.411 62.100 -0.075 0.000 1.042 47 T CB 1.711 70.544 68.868 -0.058 0.000 1.055 47 T HN 0.516 nan 8.240 nan 0.000 0.500 48 I N 0.868 121.395 120.570 -0.071 0.000 2.474 48 I HA 0.663 4.833 4.170 -0.001 0.000 0.294 48 I C 0.737 176.822 176.117 -0.053 0.000 1.005 48 I CA -0.748 60.510 61.300 -0.070 0.000 1.113 48 I CB 2.005 39.974 38.000 -0.053 0.000 1.289 48 I HN 0.970 nan 8.210 nan 0.000 0.436 49 G N 3.096 111.864 108.800 -0.053 0.000 3.262 49 G HA2 0.306 4.266 3.960 -0.001 0.000 0.229 49 G HA3 0.306 4.266 3.960 -0.001 0.000 0.229 49 G C 0.293 175.175 174.900 -0.030 0.000 1.280 49 G CA -0.159 44.918 45.100 -0.038 0.000 0.951 49 G HN 0.497 nan 8.290 nan 0.000 0.589 50 E N -0.209 119.977 120.200 -0.023 0.000 2.204 50 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 50 E C 2.044 178.635 176.600 -0.016 0.000 0.989 50 E CA 1.086 57.476 56.400 -0.017 0.000 0.824 50 E CB 0.073 29.765 29.700 -0.013 0.000 0.756 50 E HN 0.372 nan 8.360 nan 0.000 0.477 51 A N 0.227 123.035 122.820 -0.019 0.000 2.460 51 A HA 0.498 4.817 4.320 -0.001 0.000 0.258 51 A C 1.043 178.615 177.584 -0.021 0.000 1.300 51 A CA 0.738 52.766 52.037 -0.015 0.000 0.913 51 A CB 0.119 19.112 19.000 -0.010 0.000 1.031 51 A HN 0.249 nan 8.150 nan 0.000 0.512 52 G N -1.022 107.759 108.800 -0.032 0.000 2.601 52 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.224 52 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.224 52 G C -0.100 174.750 174.900 -0.083 0.000 1.171 52 G CA -0.378 44.696 45.100 -0.044 0.000 1.009 52 G HN 0.796 nan 8.290 nan 0.000 0.589 53 V N 2.470 122.306 119.914 -0.130 0.000 2.509 53 V HA 0.195 4.315 4.120 -0.001 0.000 0.297 53 V C 1.816 177.788 176.094 -0.203 0.000 1.014 53 V CA 1.992 64.136 62.300 -0.260 0.000 1.127 53 V CB 1.009 32.511 31.823 -0.535 0.000 0.925 53 V HN 0.901 nan 8.190 nan 0.000 0.480 54 K N 4.040 124.335 120.400 -0.174 0.000 2.044 54 K HA 0.110 4.429 4.320 -0.001 0.000 0.204 54 K C 0.749 177.273 176.600 -0.127 0.000 1.045 54 K CA 0.883 57.101 56.287 -0.114 0.000 0.951 54 K CB 0.320 32.773 32.500 -0.078 0.000 0.738 54 K HN 0.762 nan 8.250 nan 0.000 0.443 55 E N -0.259 119.836 120.200 -0.174 0.000 2.274 55 E HA 0.160 4.509 4.350 -0.001 0.000 0.269 55 E C -1.661 174.839 176.600 -0.166 0.000 0.891 55 E CA -0.693 55.642 56.400 -0.108 0.000 0.784 55 E CB 1.041 30.714 29.700 -0.046 0.000 1.225 55 E HN 0.067 nan 8.360 nan 0.000 0.412 56 Y N 1.855 122.151 120.300 -0.006 0.000 2.319 56 Y HA 0.175 4.725 4.550 -0.001 0.000 0.328 56 Y C 0.345 176.241 175.900 -0.007 0.000 1.133 56 Y CA 0.106 58.203 58.100 -0.005 0.000 1.265 56 Y CB 0.982 39.439 38.460 -0.005 0.000 1.218 56 Y HN 0.306 nan 8.280 nan 0.000 0.508 57 Q N 2.504 122.386 119.800 0.137 0.000 2.309 57 Q HA 0.542 4.881 4.340 -0.001 0.000 0.270 57 Q C -1.530 174.514 176.000 0.072 0.000 1.023 57 Q CA -0.771 55.077 55.803 0.076 0.000 0.758 57 Q CB 2.337 31.098 28.738 0.038 0.000 1.247 57 Q HN 0.405 nan 8.270 nan 0.000 0.455 58 V N 3.017 122.962 119.914 0.052 0.000 2.357 58 V HA 0.315 4.434 4.120 -0.001 0.000 0.284 58 V C -0.070 176.040 176.094 0.027 0.000 1.018 58 V CA -0.818 61.507 62.300 0.041 0.000 0.841 58 V CB 1.596 33.434 31.823 0.026 0.000 0.991 58 V HN 0.516 nan 8.190 nan 0.000 0.437 59 V N 7.137 127.072 119.914 0.036 0.000 2.432 59 V HA 0.480 4.600 4.120 -0.001 0.000 0.271 59 V C -0.157 175.965 176.094 0.046 0.000 1.046 59 V CA -0.226 62.093 62.300 0.032 0.000 0.945 59 V CB 1.002 32.846 31.823 0.033 0.000 0.992 59 V HN 0.762 nan 8.190 nan 0.000 0.471 60 L N 2.914 124.161 121.223 0.039 0.000 2.393 60 L HA 0.751 5.090 4.340 -0.001 0.000 0.260 60 L C -0.501 176.399 176.870 0.049 0.000 1.002 60 L CA -0.758 54.124 54.840 0.069 0.000 0.818 60 L CB 1.826 43.938 42.059 0.088 0.000 1.369 60 L HN 0.417 nan 8.230 nan 0.000 0.412 61 E N 1.667 121.903 120.200 0.060 0.000 2.174 61 E HA 0.496 4.846 4.350 -0.001 0.000 0.282 61 E C -1.029 175.540 176.600 -0.053 0.000 0.992 61 E CA -0.693 55.713 56.400 0.010 0.000 0.803 61 E CB 2.558 32.270 29.700 0.020 0.000 1.090 61 E HN 0.484 nan 8.360 nan 0.000 0.396 62 V N 2.259 122.124 119.914 -0.082 0.000 2.398 62 V HA 0.442 4.561 4.120 -0.001 0.000 0.286 62 V C 0.534 176.463 176.094 -0.275 0.000 1.026 62 V CA -0.660 61.552 62.300 -0.146 0.000 0.868 62 V CB 1.692 33.490 31.823 -0.042 0.000 0.982 62 V HN 0.747 nan 8.190 nan 0.000 0.443 63 G N 4.294 112.635 108.800 -0.766 0.000 2.356 63 G HA2 0.766 4.725 3.960 -0.001 0.000 0.322 63 G HA3 0.766 4.725 3.960 -0.001 0.000 0.322 63 G C -1.086 173.663 174.900 -0.252 0.000 1.125 63 G CA -0.411 44.062 45.100 -1.044 0.000 0.885 63 G HN 0.727 nan 8.290 nan 0.000 0.467 64 F N -0.030 119.874 119.950 -0.077 0.000 2.631 64 F HA 0.714 5.241 4.527 0.000 0.000 0.308 64 F C -0.304 175.698 175.800 0.337 0.000 1.097 64 F CA -1.717 56.387 58.000 0.173 0.000 0.952 64 F CB 1.706 40.760 39.000 0.090 0.000 1.307 64 F HN 0.544 nan 8.300 nan 0.000 0.450 65 R N 2.732 123.498 120.500 0.444 0.000 2.389 65 R HA 0.478 4.818 4.340 -0.001 0.000 0.295 65 R C -1.109 175.210 176.300 0.031 0.000 1.075 65 R CA -0.449 55.658 56.100 0.013 0.000 1.005 65 R CB 0.597 30.848 30.300 -0.083 0.000 0.987 65 R HN 0.895 nan 8.270 nan 0.000 0.452 66 L N 4.433 125.558 121.223 -0.163 0.000 2.360 66 L HA 0.150 4.490 4.340 -0.001 0.000 0.276 66 L C 0.517 177.363 176.870 -0.041 0.000 1.121 66 L CA 0.017 54.828 54.840 -0.047 0.000 0.845 66 L CB 1.102 43.095 42.059 -0.110 0.000 1.143 66 L HN 0.683 nan 8.230 nan 0.000 0.452 67 E N 2.728 122.963 120.200 0.058 0.000 2.408 67 E HA 0.059 4.408 4.350 -0.001 0.000 0.259 67 E C -0.170 176.429 176.600 -0.002 0.000 1.110 67 E CA -0.573 55.844 56.400 0.029 0.000 0.929 67 E CB 0.788 30.555 29.700 0.111 0.000 0.971 67 E HN 0.437 nan 8.360 nan 0.000 0.438 68 E N 0.000 120.191 120.200 -0.015 0.000 2.725 68 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 68 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 68 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440