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 2gvm_1_D DATA FIRST_RESID 6 DATA SEQUENCE NVcPPGLFSN PQccATQVLG LIGLDcKVPS QNVYDGTDFR NVcAKTGAQP DATA SEQUENCE LccVAPVAGQ ALLcQTAVGA 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.510 175.510 -0.001 0.000 0.000 6 N CA 0.000 53.054 53.050 0.007 0.000 0.000 6 N CB 0.000 38.505 38.487 0.029 0.000 0.000 7 V N -2.344 117.541 119.914 -0.049 0.000 3.052 7 V HA 0.466 4.586 4.120 0.001 0.000 0.254 7 V C 0.501 176.598 176.094 0.005 0.000 1.100 7 V CA 0.182 62.448 62.300 -0.056 0.000 1.112 7 V CB -0.471 31.194 31.823 -0.265 0.000 0.738 7 V HN 0.340 nan 8.190 nan 0.000 0.469 8 c N 2.544 121.139 118.600 -0.009 0.000 2.455 8 c HA 0.655 5.225 4.570 0.001 0.000 0.320 8 c C -2.361 171.762 174.090 0.055 0.000 1.226 8 c CA -1.281 55.079 56.329 0.052 0.000 1.569 8 c CB 1.604 44.146 42.510 0.053 0.000 2.200 8 c HN 0.429 nan 8.230 nan 0.000 0.491 9 P HA 0.159 nan 4.420 nan 0.000 0.267 9 P C -2.574 174.766 177.300 0.067 0.000 1.200 9 P CA -0.477 62.667 63.100 0.072 0.000 0.772 9 P CB -0.073 31.681 31.700 0.091 0.000 0.855 10 P HA 0.232 nan 4.420 nan 0.000 0.275 10 P C 0.556 177.873 177.300 0.028 0.000 1.228 10 P CA 0.608 63.726 63.100 0.029 0.000 0.786 10 P CB 0.783 32.495 31.700 0.019 0.000 0.927 11 G N 1.344 110.147 108.800 0.004 0.000 2.541 11 G HA2 -0.216 3.744 3.960 0.001 0.000 0.208 11 G HA3 -0.216 3.744 3.960 0.001 0.000 0.208 11 G C 0.244 175.101 174.900 -0.073 0.000 1.191 11 G CA 0.065 45.153 45.100 -0.020 0.000 1.217 11 G HN 0.521 nan 8.290 nan 0.000 0.566 12 L N 0.593 121.731 121.223 -0.141 0.000 1.973 12 L HA 0.432 4.772 4.340 0.001 0.000 0.208 12 L C 1.550 178.156 176.870 -0.439 0.000 1.073 12 L CA 2.084 56.696 54.840 -0.380 0.000 0.746 12 L CB -0.730 40.947 42.059 -0.636 0.000 0.891 12 L HN 0.395 nan 8.230 nan 0.000 0.433 13 F N 0.116 120.075 119.950 0.015 0.000 2.573 13 F HA 0.242 4.769 4.527 0.000 0.000 0.349 13 F C 1.146 176.959 175.800 0.022 0.000 1.213 13 F CA 0.111 58.124 58.000 0.022 0.000 1.300 13 F CB -0.503 38.514 39.000 0.028 0.000 1.661 13 F HN 0.151 nan 8.300 nan 0.000 0.616 14 S N -0.803 114.954 115.700 0.095 0.000 2.663 14 S HA 0.241 4.711 4.470 0.001 0.000 0.243 14 S C -0.034 174.586 174.600 0.033 0.000 1.009 14 S CA -0.569 57.666 58.200 0.059 0.000 0.988 14 S CB -0.331 62.881 63.200 0.019 0.000 0.896 14 S HN 0.406 nan 8.310 nan 0.000 0.502 15 N N 3.894 122.626 118.700 0.054 0.000 2.483 15 N HA 0.322 5.063 4.740 0.001 0.000 0.267 15 N C -3.195 172.347 175.510 0.054 0.000 0.998 15 N CA -1.215 51.851 53.050 0.027 0.000 0.918 15 N CB 2.156 40.657 38.487 0.024 0.000 1.215 15 N HN 0.271 nan 8.380 nan 0.000 0.500 16 P HA 0.064 nan 4.420 nan 0.000 0.271 16 P C -0.879 176.503 177.300 0.136 0.000 1.220 16 P CA 0.195 63.289 63.100 -0.010 0.000 0.768 16 P CB 1.262 32.626 31.700 -0.562 0.000 0.848 17 Q N 1.334 121.358 119.800 0.374 0.000 2.462 17 Q HA 0.411 4.751 4.340 0.001 0.000 0.285 17 Q C -1.212 174.935 176.000 0.245 0.000 1.035 17 Q CA -0.645 55.304 55.803 0.244 0.000 0.799 17 Q CB 2.278 31.097 28.738 0.135 0.000 1.452 17 Q HN 0.451 nan 8.270 nan 0.000 0.404 18 c N 1.441 120.125 118.600 0.141 0.000 2.281 18 c HA 0.693 5.264 4.570 0.001 0.000 0.325 18 c C -0.041 174.058 174.090 0.016 0.000 1.282 18 c CA -0.413 55.943 56.329 0.046 0.000 1.640 18 c CB -0.448 42.093 42.510 0.052 0.000 2.288 18 c HN 0.686 nan 8.230 nan 0.000 0.507 19 c N 1.823 120.411 118.600 -0.020 0.000 2.634 19 c HA 0.637 5.207 4.570 0.001 0.000 0.313 19 c C 1.615 175.689 174.090 -0.027 0.000 1.198 19 c CA -0.532 55.789 56.329 -0.013 0.000 1.605 19 c CB 1.096 43.600 42.510 -0.010 0.000 2.196 19 c HN 1.047 nan 8.230 nan 0.000 0.486 20 A N 1.249 124.059 122.820 -0.017 0.000 1.978 20 A HA 0.177 4.497 4.320 0.001 0.000 0.220 20 A C 1.035 178.602 177.584 -0.027 0.000 1.170 20 A CA 2.518 54.543 52.037 -0.020 0.000 0.636 20 A CB -0.226 18.767 19.000 -0.012 0.000 0.810 20 A HN 1.021 nan 8.150 nan 0.000 0.448 21 T N -2.947 111.591 114.554 -0.027 0.000 2.722 21 T HA 0.397 4.748 4.350 0.001 0.000 0.314 21 T C -2.025 172.658 174.700 -0.029 0.000 1.675 21 T CA -0.476 61.606 62.100 -0.031 0.000 1.003 21 T CB 1.006 69.859 68.868 -0.025 0.000 1.602 21 T HN 0.390 nan 8.240 nan 0.000 0.496 22 Q N 1.822 121.602 119.800 -0.034 0.000 2.353 22 Q HA 0.719 5.059 4.340 0.001 0.000 0.268 22 Q C -1.127 174.857 176.000 -0.027 0.000 1.045 22 Q CA -0.768 55.016 55.803 -0.032 0.000 0.811 22 Q CB 1.803 30.513 28.738 -0.046 0.000 1.305 22 Q HN 0.720 nan 8.270 nan 0.000 0.447 23 V N 0.889 120.791 119.914 -0.020 0.000 3.001 23 V HA 0.539 4.659 4.120 0.001 0.000 0.314 23 V C 0.516 176.600 176.094 -0.015 0.000 1.099 23 V CA -0.908 61.382 62.300 -0.017 0.000 0.989 23 V CB 1.549 33.366 31.823 -0.010 0.000 1.040 23 V HN 1.072 nan 8.190 nan 0.000 0.434 24 L N 1.352 122.567 121.223 -0.014 0.000 4.367 24 L HA -0.235 4.106 4.340 0.001 0.000 0.424 24 L C 1.543 178.402 176.870 -0.019 0.000 1.152 24 L CA 0.759 55.591 54.840 -0.012 0.000 0.974 24 L CB -1.832 40.224 42.059 -0.005 0.000 2.012 24 L HN 1.777 nan 8.230 nan 0.000 0.922 25 G N -0.441 108.341 108.800 -0.029 0.000 2.166 25 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 25 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 25 G C 0.272 175.136 174.900 -0.060 0.000 0.986 25 G CA 0.605 45.679 45.100 -0.043 0.000 0.683 25 G HN 0.519 nan 8.290 nan 0.000 0.527 26 L N -1.029 120.167 121.223 -0.045 0.000 4.228 26 L HA 0.479 4.820 4.340 0.001 0.000 0.415 26 L C -0.092 176.774 176.870 -0.007 0.000 1.154 26 L CA -0.102 54.706 54.840 -0.052 0.000 1.451 26 L CB 0.424 42.466 42.059 -0.028 0.000 1.562 26 L HN 0.200 nan 8.230 nan 0.000 0.617 27 I N 0.584 121.152 120.570 -0.004 0.000 2.418 27 I HA 0.608 4.778 4.170 0.001 0.000 0.287 27 I C 0.467 176.588 176.117 0.006 0.000 1.008 27 I CA -0.679 60.630 61.300 0.015 0.000 1.104 27 I CB 1.799 39.809 38.000 0.016 0.000 1.264 27 I HN 0.132 nan 8.210 nan 0.000 0.438 28 G N 7.150 115.961 108.800 0.018 0.000 2.332 28 G HA2 0.663 4.624 3.960 0.001 0.000 0.310 28 G HA3 0.663 4.624 3.960 0.001 0.000 0.310 28 G C -0.703 174.205 174.900 0.013 0.000 1.123 28 G CA -0.452 44.654 45.100 0.010 0.000 0.873 28 G HN 0.434 nan 8.290 nan 0.000 0.460 29 L N 2.141 123.366 121.223 0.004 0.000 2.317 29 L HA 0.364 4.705 4.340 0.001 0.000 0.281 29 L C 0.006 176.878 176.870 0.004 0.000 1.024 29 L CA -0.704 54.139 54.840 0.005 0.000 0.810 29 L CB 1.683 43.742 42.059 0.000 0.000 1.240 29 L HN 0.587 nan 8.230 nan 0.000 0.427 30 D N 1.748 122.152 120.400 0.007 0.000 2.990 30 D HA -0.171 4.470 4.640 0.001 0.000 0.245 30 D C -1.058 175.248 176.300 0.010 0.000 1.120 30 D CA 0.284 54.288 54.000 0.007 0.000 0.838 30 D CB -0.566 40.236 40.800 0.002 0.000 1.000 30 D HN 0.458 nan 8.370 nan 0.000 0.420 31 c N 2.486 121.097 118.600 0.018 0.000 2.358 31 c HA 0.767 5.338 4.570 0.001 0.000 0.342 31 c C 0.610 174.717 174.090 0.029 0.000 1.234 31 c CA -0.591 55.754 56.329 0.026 0.000 1.969 31 c CB 1.368 43.900 42.510 0.037 0.000 2.346 31 c HN 0.333 nan 8.230 nan 0.000 0.525 32 K N 1.448 121.870 120.400 0.036 0.000 2.502 32 K HA 0.543 4.864 4.320 0.001 0.000 0.257 32 K C -1.207 175.421 176.600 0.047 0.000 0.938 32 K CA -0.659 55.649 56.287 0.034 0.000 0.819 32 K CB 1.791 34.306 32.500 0.025 0.000 1.333 32 K HN 0.384 nan 8.250 nan 0.000 0.434 33 V N 3.090 123.026 119.914 0.035 0.000 2.694 33 V HA 0.027 4.148 4.120 0.001 0.000 0.306 33 V C -2.039 174.076 176.094 0.035 0.000 1.054 33 V CA -0.951 61.368 62.300 0.031 0.000 1.161 33 V CB -0.105 31.723 31.823 0.009 0.000 0.916 33 V HN 0.649 nan 8.190 nan 0.000 0.490 34 P HA 0.035 nan 4.420 nan 0.000 0.264 34 P C 0.874 178.181 177.300 0.010 0.000 1.183 34 P CA 0.307 63.435 63.100 0.047 0.000 0.763 34 P CB 0.500 32.218 31.700 0.031 0.000 0.807 35 S N 2.026 117.736 115.700 0.016 0.000 2.368 35 S HA -0.173 4.297 4.470 0.001 0.000 0.225 35 S C 0.627 175.222 174.600 -0.007 0.000 1.030 35 S CA 0.979 59.183 58.200 0.006 0.000 0.999 35 S CB -0.484 62.722 63.200 0.011 0.000 0.844 35 S HN 0.550 nan 8.310 nan 0.000 0.459 36 Q N 0.585 120.375 119.800 -0.016 0.000 2.385 36 Q HA 0.472 4.813 4.340 0.001 0.000 0.262 36 Q C -0.834 175.110 176.000 -0.093 0.000 1.050 36 Q CA -1.128 54.654 55.803 -0.034 0.000 0.903 36 Q CB 0.519 29.247 28.738 -0.018 0.000 1.325 36 Q HN 0.187 nan 8.270 nan 0.000 0.485 37 N N 0.559 119.174 118.700 -0.141 0.000 2.503 37 N HA 0.317 5.058 4.740 0.001 0.000 0.267 37 N C -0.834 174.378 175.510 -0.497 0.000 1.214 37 N CA 0.011 52.864 53.050 -0.328 0.000 0.959 37 N CB 1.377 39.655 38.487 -0.348 0.000 1.142 37 N HN 0.372 nan 8.380 nan 0.000 0.455 38 V N -0.559 118.954 119.914 -0.668 0.000 2.709 38 V HA 0.472 4.593 4.120 0.001 0.000 0.308 38 V C -0.954 174.708 176.094 -0.719 0.000 1.062 38 V CA -0.641 61.329 62.300 -0.550 0.000 0.901 38 V CB 1.431 33.065 31.823 -0.314 0.000 1.003 38 V HN 0.614 nan 8.190 nan 0.000 0.425 39 Y N 1.818 122.094 120.300 -0.040 0.000 2.527 39 Y HA 0.463 5.013 4.550 0.000 0.000 0.247 39 Y C 0.302 176.190 175.900 -0.020 0.000 1.138 39 Y CA -0.336 57.742 58.100 -0.035 0.000 1.228 39 Y CB 0.634 39.082 38.460 -0.019 0.000 1.252 39 Y HN 1.007 nan 8.280 nan 0.000 0.531 40 D N -3.493 116.962 120.400 0.092 0.000 2.671 40 D HA 0.343 4.983 4.640 0.001 0.000 0.273 40 D C 1.186 177.547 176.300 0.102 0.000 1.264 40 D CA -0.397 53.655 54.000 0.087 0.000 0.788 40 D CB 0.443 41.300 40.800 0.096 0.000 1.324 40 D HN -0.051 nan 8.370 nan 0.000 0.424 41 G N -0.399 108.468 108.800 0.112 0.000 2.513 41 G HA2 -0.341 3.619 3.960 0.001 0.000 0.219 41 G HA3 -0.341 3.619 3.960 0.001 0.000 0.219 41 G C 1.211 176.193 174.900 0.137 0.000 1.160 41 G CA 1.804 46.992 45.100 0.147 0.000 0.767 41 G HN 0.539 nan 8.290 nan 0.000 0.571 42 T N 0.795 115.406 114.554 0.095 0.000 2.746 42 T HA -0.085 4.265 4.350 0.001 0.000 0.267 42 T C 2.048 176.802 174.700 0.090 0.000 1.039 42 T CA 1.549 63.694 62.100 0.076 0.000 1.142 42 T CB -0.296 68.608 68.868 0.059 0.000 0.866 42 T HN 0.235 nan 8.240 nan 0.000 0.444 43 D N 0.469 120.932 120.400 0.105 0.000 2.097 43 D HA -0.025 4.616 4.640 0.001 0.000 0.195 43 D C 1.720 178.112 176.300 0.153 0.000 0.989 43 D CA 0.719 54.777 54.000 0.097 0.000 0.827 43 D CB -0.616 40.221 40.800 0.063 0.000 0.966 43 D HN 0.384 nan 8.370 nan 0.000 0.456 44 F N 1.341 121.276 119.950 -0.024 0.000 2.065 44 F HA -0.302 4.226 4.527 0.000 0.000 0.298 44 F C 2.681 178.469 175.800 -0.020 0.000 1.112 44 F CA 1.252 59.234 58.000 -0.030 0.000 1.212 44 F CB 0.148 39.135 39.000 -0.023 0.000 0.975 44 F HN -0.117 nan 8.300 nan 0.000 0.476 45 R N 0.736 121.291 120.500 0.092 0.000 2.083 45 R HA -0.198 4.143 4.340 0.001 0.000 0.237 45 R C 1.969 178.265 176.300 -0.006 0.000 1.137 45 R CA 1.955 58.030 56.100 -0.042 0.000 0.951 45 R CB -0.467 29.816 30.300 -0.028 0.000 0.851 45 R HN 0.333 nan 8.270 nan 0.000 0.434 46 N N -0.042 118.679 118.700 0.035 0.000 2.142 46 N HA -0.129 4.612 4.740 0.001 0.000 0.186 46 N C 1.799 177.329 175.510 0.033 0.000 1.023 46 N CA 1.525 54.592 53.050 0.028 0.000 0.852 46 N CB -0.006 38.503 38.487 0.036 0.000 0.998 46 N HN 0.101 nan 8.380 nan 0.000 0.424 47 V N 0.882 120.832 119.914 0.059 0.000 2.427 47 V HA -0.202 3.918 4.120 0.001 0.000 0.248 47 V C 2.453 178.576 176.094 0.048 0.000 1.051 47 V CA 1.110 63.444 62.300 0.058 0.000 1.048 47 V CB -0.414 31.455 31.823 0.076 0.000 0.666 47 V HN 0.372 nan 8.190 nan 0.000 0.456 48 c N 0.119 118.743 118.600 0.040 0.000 2.475 48 c HA 0.078 4.648 4.570 0.001 0.000 0.279 48 c C 3.009 177.086 174.090 -0.021 0.000 1.322 48 c CA 0.419 56.747 56.329 -0.003 0.000 1.734 48 c CB -1.173 41.285 42.510 -0.087 0.000 2.005 48 c HN 0.601 nan 8.230 nan 0.000 0.495 49 A N 0.535 123.340 122.820 -0.026 0.000 2.131 49 A HA -0.185 4.135 4.320 0.001 0.000 0.220 49 A C 2.058 179.636 177.584 -0.010 0.000 1.158 49 A CA 1.327 53.350 52.037 -0.024 0.000 0.665 49 A CB -0.478 18.509 19.000 -0.022 0.000 0.795 49 A HN 0.717 nan 8.150 nan 0.000 0.460 50 K N -0.525 119.874 120.400 -0.001 0.000 2.209 50 K HA -0.086 4.235 4.320 0.001 0.000 0.204 50 K C 1.022 177.622 176.600 0.000 0.000 1.048 50 K CA 1.554 57.843 56.287 0.003 0.000 0.940 50 K CB -0.125 32.381 32.500 0.010 0.000 0.729 50 K HN 0.680 nan 8.250 nan 0.000 0.451 51 T N -3.302 111.251 114.554 -0.002 0.000 3.296 51 T HA 0.288 4.638 4.350 0.001 0.000 0.285 51 T C 0.882 175.576 174.700 -0.010 0.000 1.014 51 T CA 0.012 62.110 62.100 -0.004 0.000 0.920 51 T CB 0.791 69.659 68.868 0.000 0.000 1.143 51 T HN 0.251 nan 8.240 nan 0.000 0.522 52 G N 1.054 109.845 108.800 -0.014 0.000 2.203 52 G HA2 -0.071 3.889 3.960 0.001 0.000 0.263 52 G HA3 -0.071 3.889 3.960 0.001 0.000 0.263 52 G C 0.410 175.293 174.900 -0.028 0.000 1.012 52 G CA 0.089 45.177 45.100 -0.020 0.000 0.749 52 G HN 1.223 nan 8.290 nan 0.000 0.512 53 A N -1.292 121.508 122.820 -0.032 0.000 2.242 53 A HA 0.863 5.184 4.320 0.001 0.000 0.304 53 A C 0.264 177.801 177.584 -0.078 0.000 1.100 53 A CA 0.098 52.108 52.037 -0.045 0.000 0.860 53 A CB 0.874 19.854 19.000 -0.033 0.000 1.168 53 A HN 0.628 nan 8.150 nan 0.000 0.503 54 Q N -0.203 119.537 119.800 -0.100 0.000 2.345 54 Q HA 0.557 4.897 4.340 0.001 0.000 0.268 54 Q C -2.775 173.073 176.000 -0.253 0.000 1.054 54 Q CA -2.090 53.621 55.803 -0.153 0.000 0.835 54 Q CB 2.318 30.987 28.738 -0.115 0.000 1.339 54 Q HN 0.487 nan 8.270 nan 0.000 0.447 55 P HA 0.292 nan 4.420 nan 0.000 0.293 55 P C -1.199 175.762 177.300 -0.565 0.000 1.313 55 P CA -0.082 62.465 63.100 -0.921 0.000 0.787 55 P CB 0.743 31.579 31.700 -1.439 0.000 0.910 56 L N 3.125 124.186 121.223 -0.271 0.000 2.350 56 L HA 0.558 4.898 4.340 0.001 0.000 0.260 56 L C -0.362 176.637 176.870 0.214 0.000 1.015 56 L CA -0.943 53.889 54.840 -0.014 0.000 0.821 56 L CB 2.398 44.448 42.059 -0.014 0.000 1.370 56 L HN 0.293 nan 8.230 nan 0.000 0.416 57 c N 1.167 119.872 118.600 0.175 0.000 2.251 57 c HA 0.612 5.183 4.570 0.001 0.000 0.323 57 c C 0.320 174.566 174.090 0.260 0.000 1.241 57 c CA -0.756 55.709 56.329 0.227 0.000 1.601 57 c CB -0.164 42.470 42.510 0.207 0.000 2.251 57 c HN 0.754 nan 8.230 nan 0.000 0.488 58 c N 1.907 120.656 118.600 0.248 0.000 2.531 58 c HA 0.550 5.121 4.570 0.001 0.000 0.369 58 c C 1.811 176.008 174.090 0.177 0.000 1.258 58 c CA -0.610 55.883 56.329 0.274 0.000 1.876 58 c CB 1.157 43.766 42.510 0.165 0.000 2.256 58 c HN 0.790 nan 8.230 nan 0.000 0.510 59 V N -0.983 118.984 119.914 0.088 0.000 2.788 59 V HA 0.249 4.369 4.120 0.001 0.000 0.251 59 V C 0.881 176.958 176.094 -0.030 0.000 1.068 59 V CA 1.256 63.512 62.300 -0.074 0.000 1.090 59 V CB -1.119 30.599 31.823 -0.175 0.000 0.710 59 V HN 0.928 nan 8.190 nan 0.000 0.467 60 A N 0.901 123.728 122.820 0.011 0.000 2.301 60 A HA 0.743 5.064 4.320 0.001 0.000 0.312 60 A C -1.492 176.100 177.584 0.015 0.000 1.182 60 A CA -1.336 50.705 52.037 0.007 0.000 0.826 60 A CB 1.052 20.061 19.000 0.014 0.000 1.134 60 A HN 0.296 nan 8.150 nan 0.000 0.501 61 P HA -0.001 nan 4.420 nan 0.000 0.221 61 P C 0.520 177.825 177.300 0.007 0.000 1.155 61 P CA 0.894 63.996 63.100 0.003 0.000 0.812 61 P CB -0.210 31.487 31.700 -0.006 0.000 0.801 62 V N -3.433 116.486 119.914 0.008 0.000 3.134 62 V HA 0.732 4.852 4.120 0.001 0.000 0.313 62 V C 0.349 176.453 176.094 0.017 0.000 1.069 62 V CA -1.582 60.724 62.300 0.009 0.000 1.048 62 V CB 0.236 32.062 31.823 0.006 0.000 1.119 62 V HN 0.046 nan 8.190 nan 0.000 0.461 63 A N 0.999 123.829 122.820 0.016 0.000 2.409 63 A HA 0.741 5.061 4.320 0.001 0.000 0.246 63 A C 0.620 178.215 177.584 0.019 0.000 1.099 63 A CA 0.349 52.398 52.037 0.020 0.000 0.789 63 A CB -0.214 18.796 19.000 0.017 0.000 1.053 63 A HN 2.403 nan 8.150 nan 0.000 0.503 64 G N -1.340 107.472 108.800 0.021 0.000 2.691 64 G HA2 0.437 4.397 3.960 0.001 0.000 0.298 64 G HA3 0.437 4.397 3.960 0.001 0.000 0.298 64 G C -0.267 174.644 174.900 0.018 0.000 1.471 64 G CA -0.454 44.657 45.100 0.019 0.000 0.912 64 G HN 0.623 nan 8.290 nan 0.000 0.553 65 Q N -0.336 119.473 119.800 0.014 0.000 2.291 65 Q HA 0.311 4.651 4.340 0.001 0.000 0.205 65 Q C 1.022 177.030 176.000 0.014 0.000 0.970 65 Q CA 1.401 57.211 55.803 0.012 0.000 0.876 65 Q CB 0.354 29.097 28.738 0.009 0.000 0.935 65 Q HN 0.858 nan 8.270 nan 0.000 0.455 66 A N 0.541 123.371 122.820 0.018 0.000 2.485 66 A HA 0.599 4.920 4.320 0.001 0.000 0.285 66 A C -1.386 176.216 177.584 0.029 0.000 1.045 66 A CA -0.663 51.387 52.037 0.021 0.000 0.792 66 A CB 0.850 19.860 19.000 0.017 0.000 1.307 66 A HN 0.139 nan 8.150 nan 0.000 0.406 67 L N 1.360 122.607 121.223 0.039 0.000 2.359 67 L HA 0.617 4.957 4.340 0.001 0.000 0.256 67 L C -0.845 176.074 176.870 0.082 0.000 1.026 67 L CA -1.126 53.748 54.840 0.056 0.000 0.828 67 L CB 1.895 43.991 42.059 0.061 0.000 1.406 67 L HN 0.606 nan 8.230 nan 0.000 0.413 68 L N 1.405 122.699 121.223 0.118 0.000 2.315 68 L HA 0.430 4.770 4.340 0.001 0.000 0.283 68 L C -0.875 176.179 176.870 0.307 0.000 1.089 68 L CA 0.505 55.466 54.840 0.202 0.000 0.833 68 L CB 0.174 42.373 42.059 0.232 0.000 1.170 68 L HN 0.591 nan 8.230 nan 0.000 0.442 69 c N 3.041 121.749 118.600 0.179 0.000 2.994 69 c HA 0.560 5.130 4.570 0.001 0.000 0.305 69 c C -0.419 173.545 174.090 -0.210 0.000 1.251 69 c CA -1.099 55.284 56.329 0.090 0.000 1.478 69 c CB 2.074 44.626 42.510 0.069 0.000 1.922 69 c HN 0.711 nan 8.230 nan 0.000 0.472 70 Q N 0.682 120.275 119.800 -0.346 0.000 2.306 70 Q HA 0.557 4.897 4.340 0.001 0.000 0.265 70 Q C -0.219 175.681 176.000 -0.166 0.000 1.022 70 Q CA -0.263 55.306 55.803 -0.390 0.000 0.853 70 Q CB 2.127 30.503 28.738 -0.603 0.000 1.327 70 Q HN 0.869 nan 8.270 nan 0.000 0.449 71 T N -1.055 113.417 114.554 -0.137 0.000 2.946 71 T HA 0.314 4.665 4.350 0.001 0.000 0.311 71 T C 0.364 175.031 174.700 -0.056 0.000 1.063 71 T CA -0.629 61.414 62.100 -0.094 0.000 1.139 71 T CB 0.613 69.430 68.868 -0.086 0.000 0.994 71 T HN 0.616 nan 8.240 nan 0.000 0.547 72 A N 3.299 126.091 122.820 -0.046 0.000 2.531 72 A HA 0.309 4.630 4.320 0.001 0.000 0.236 72 A C 1.608 179.211 177.584 0.032 0.000 1.062 72 A CA -0.143 51.920 52.037 0.042 0.000 0.760 72 A CB 0.026 19.029 19.000 0.005 0.000 0.995 72 A HN 1.229 nan 8.150 nan 0.000 0.501 73 V N 3.224 123.179 119.914 0.068 0.000 2.220 73 V HA -0.072 4.048 4.120 0.001 0.000 0.246 73 V C 1.675 177.792 176.094 0.038 0.000 1.049 73 V CA 2.721 65.047 62.300 0.044 0.000 1.003 73 V CB -0.728 31.127 31.823 0.053 0.000 0.634 73 V HN 1.156 nan 8.190 nan 0.000 0.444 74 G N -0.522 108.315 108.800 0.062 0.000 4.178 74 G HA2 0.600 4.561 3.960 0.001 0.000 0.287 74 G HA3 0.600 4.561 3.960 0.001 0.000 0.287 74 G C 0.236 175.164 174.900 0.047 0.000 1.293 74 G CA 0.396 45.526 45.100 0.050 0.000 1.393 74 G HN 0.874 nan 8.290 nan 0.000 0.623 75 A N 0.000 122.828 122.820 0.013 0.000 2.254 75 A HA 0.000 4.320 4.320 0.001 0.000 0.244 75 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 75 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486