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_C 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 0.000 175.503 175.510 -0.011 0.000 0.000 6 N CA 0.000 53.038 53.050 -0.019 0.000 0.000 6 N CB 0.000 38.444 38.487 -0.071 0.000 0.000 7 V N -1.144 118.738 119.914 -0.053 0.000 3.650 7 V HA 0.535 4.655 4.120 0.001 0.000 0.271 7 V C 0.192 176.325 176.094 0.065 0.000 1.281 7 V CA 0.075 62.375 62.300 0.000 0.000 1.120 7 V CB -0.714 31.047 31.823 -0.104 0.000 0.856 7 V HN 0.413 nan 8.190 nan 0.000 0.443 8 c N 1.811 120.430 118.600 0.031 0.000 2.712 8 c HA 0.686 5.256 4.570 0.001 0.000 0.308 8 c C -2.369 171.755 174.090 0.056 0.000 1.201 8 c CA -1.058 55.314 56.329 0.072 0.000 1.554 8 c CB 2.101 44.656 42.510 0.075 0.000 2.117 8 c HN 0.426 nan 8.230 nan 0.000 0.480 9 P HA 0.269 nan 4.420 nan 0.000 0.272 9 P C -2.694 174.642 177.300 0.061 0.000 1.230 9 P CA -0.713 62.423 63.100 0.060 0.000 0.788 9 P CB -0.016 31.723 31.700 0.065 0.000 0.949 10 P HA 0.324 nan 4.420 nan 0.000 0.278 10 P C 0.305 177.634 177.300 0.048 0.000 1.238 10 P CA 0.529 63.650 63.100 0.036 0.000 0.794 10 P CB 0.828 32.543 31.700 0.024 0.000 0.955 11 G N 1.060 109.882 108.800 0.036 0.000 2.265 11 G HA2 -0.110 3.850 3.960 0.001 0.000 0.246 11 G HA3 -0.110 3.850 3.960 0.001 0.000 0.246 11 G C 0.132 175.035 174.900 0.006 0.000 1.299 11 G CA -0.368 44.754 45.100 0.035 0.000 1.117 11 G HN 0.335 nan 8.290 nan 0.000 0.485 12 L N -0.047 121.167 121.223 -0.015 0.000 1.989 12 L HA 0.242 4.582 4.340 0.001 0.000 0.211 12 L C 1.821 178.506 176.870 -0.308 0.000 1.071 12 L CA 1.852 56.573 54.840 -0.197 0.000 0.749 12 L CB -0.657 41.218 42.059 -0.307 0.000 0.890 12 L HN 0.364 nan 8.230 nan 0.000 0.431 13 F N -0.476 119.481 119.950 0.011 0.000 2.606 13 F HA 0.176 4.703 4.527 0.001 0.000 0.347 13 F C 1.204 177.015 175.800 0.019 0.000 1.207 13 F CA -0.126 57.884 58.000 0.017 0.000 1.306 13 F CB -0.561 38.451 39.000 0.020 0.000 1.657 13 F HN 0.022 nan 8.300 nan 0.000 0.606 14 S N -1.575 114.178 115.700 0.088 0.000 2.629 14 S HA 0.217 4.687 4.470 0.001 0.000 0.236 14 S C 0.097 174.714 174.600 0.028 0.000 1.010 14 S CA -0.557 57.679 58.200 0.060 0.000 0.981 14 S CB -0.168 63.047 63.200 0.025 0.000 0.919 14 S HN 0.274 nan 8.310 nan 0.000 0.514 15 N N 3.691 122.412 118.700 0.035 0.000 2.469 15 N HA 0.368 5.109 4.740 0.001 0.000 0.253 15 N C -3.213 172.323 175.510 0.044 0.000 0.970 15 N CA -1.285 51.772 53.050 0.012 0.000 0.940 15 N CB 1.493 39.979 38.487 -0.001 0.000 1.128 15 N HN 0.167 nan 8.380 nan 0.000 0.503 16 P HA 0.057 nan 4.420 nan 0.000 0.267 16 P C -0.474 176.888 177.300 0.103 0.000 1.205 16 P CA 0.361 63.456 63.100 -0.008 0.000 0.765 16 P CB 0.700 32.151 31.700 -0.416 0.000 0.828 17 Q N 1.500 121.487 119.800 0.312 0.000 2.418 17 Q HA 0.419 4.760 4.340 0.001 0.000 0.282 17 Q C -1.395 174.760 176.000 0.258 0.000 1.044 17 Q CA -0.571 55.361 55.803 0.214 0.000 0.813 17 Q CB 2.316 31.129 28.738 0.125 0.000 1.428 17 Q HN 0.348 nan 8.270 nan 0.000 0.402 18 c N 1.600 120.298 118.600 0.163 0.000 2.281 18 c HA 0.657 5.227 4.570 0.001 0.000 0.323 18 c C -0.012 174.106 174.090 0.048 0.000 1.270 18 c CA -0.433 55.954 56.329 0.096 0.000 1.559 18 c CB -0.465 42.104 42.510 0.098 0.000 2.239 18 c HN 0.680 nan 8.230 nan 0.000 0.488 19 c N 1.965 120.575 118.600 0.017 0.000 2.561 19 c HA 0.632 5.202 4.570 0.001 0.000 0.319 19 c C 1.672 175.760 174.090 -0.003 0.000 1.198 19 c CA -0.520 55.817 56.329 0.012 0.000 1.665 19 c CB 1.063 43.583 42.510 0.015 0.000 2.258 19 c HN 1.037 nan 8.230 nan 0.000 0.493 20 A N 1.441 124.261 122.820 0.001 0.000 1.978 20 A HA 0.154 4.474 4.320 0.001 0.000 0.220 20 A C 1.068 178.645 177.584 -0.010 0.000 1.170 20 A CA 2.564 54.599 52.037 -0.004 0.000 0.636 20 A CB -0.237 18.763 19.000 0.000 0.000 0.810 20 A HN 0.995 nan 8.150 nan 0.000 0.448 21 T N -3.159 111.390 114.554 -0.009 0.000 2.663 21 T HA 0.420 4.771 4.350 0.001 0.000 0.305 21 T C -2.079 172.615 174.700 -0.009 0.000 1.660 21 T CA -0.429 61.663 62.100 -0.013 0.000 0.976 21 T CB 0.990 69.851 68.868 -0.011 0.000 1.705 21 T HN 0.379 nan 8.240 nan 0.000 0.494 22 Q N 1.625 121.418 119.800 -0.013 0.000 2.347 22 Q HA 0.690 5.030 4.340 0.001 0.000 0.271 22 Q C -1.246 174.750 176.000 -0.008 0.000 1.064 22 Q CA -0.777 55.021 55.803 -0.008 0.000 0.800 22 Q CB 1.889 30.617 28.738 -0.017 0.000 1.304 22 Q HN 0.721 nan 8.270 nan 0.000 0.438 23 V N 1.074 120.987 119.914 -0.001 0.000 2.960 23 V HA 0.556 4.677 4.120 0.001 0.000 0.315 23 V C 0.711 176.805 176.094 -0.001 0.000 1.087 23 V CA -0.807 61.492 62.300 -0.002 0.000 0.982 23 V CB 1.530 33.355 31.823 0.002 0.000 1.039 23 V HN 1.094 nan 8.190 nan 0.000 0.437 24 L N 1.272 122.493 121.223 -0.003 0.000 4.739 24 L HA -0.247 4.094 4.340 0.001 0.000 0.437 24 L C 1.554 178.418 176.870 -0.010 0.000 1.117 24 L CA 0.895 55.733 54.840 -0.004 0.000 0.970 24 L CB -1.711 40.350 42.059 0.004 0.000 1.965 24 L HN 1.760 nan 8.230 nan 0.000 0.872 25 G N -0.220 108.571 108.800 -0.016 0.000 2.153 25 G HA2 -0.279 3.681 3.960 0.001 0.000 0.252 25 G HA3 -0.279 3.681 3.960 0.001 0.000 0.252 25 G C 0.179 175.055 174.900 -0.040 0.000 0.994 25 G CA 0.517 45.599 45.100 -0.031 0.000 0.698 25 G HN 0.504 nan 8.290 nan 0.000 0.521 26 L N -1.025 120.187 121.223 -0.017 0.000 4.228 26 L HA 0.496 4.836 4.340 0.001 0.000 0.415 26 L C -0.176 176.725 176.870 0.052 0.000 1.154 26 L CA -0.101 54.735 54.840 -0.007 0.000 1.451 26 L CB 0.419 42.475 42.059 -0.005 0.000 1.562 26 L HN 0.205 nan 8.230 nan 0.000 0.617 27 I N 0.649 121.242 120.570 0.037 0.000 2.468 27 I HA 0.582 4.753 4.170 0.001 0.000 0.285 27 I C 0.416 176.555 176.117 0.035 0.000 1.039 27 I CA -0.688 60.641 61.300 0.049 0.000 1.074 27 I CB 1.831 39.853 38.000 0.037 0.000 1.228 27 I HN 0.134 nan 8.210 nan 0.000 0.436 28 G N 7.025 115.852 108.800 0.046 0.000 2.356 28 G HA2 0.676 4.637 3.960 0.001 0.000 0.298 28 G HA3 0.676 4.637 3.960 0.001 0.000 0.298 28 G C -0.703 174.212 174.900 0.026 0.000 1.145 28 G CA -0.433 44.687 45.100 0.032 0.000 0.850 28 G HN 0.437 nan 8.290 nan 0.000 0.487 29 L N 1.756 122.989 121.223 0.017 0.000 2.329 29 L HA 0.358 4.699 4.340 0.001 0.000 0.279 29 L C -0.003 176.875 176.870 0.013 0.000 1.014 29 L CA -0.737 54.111 54.840 0.014 0.000 0.814 29 L CB 1.780 43.845 42.059 0.009 0.000 1.257 29 L HN 0.648 nan 8.230 nan 0.000 0.424 30 D N 1.667 122.075 120.400 0.013 0.000 2.927 30 D HA -0.183 4.458 4.640 0.001 0.000 0.236 30 D C -0.996 175.314 176.300 0.017 0.000 1.163 30 D CA 0.293 54.301 54.000 0.013 0.000 0.801 30 D CB -0.540 40.266 40.800 0.010 0.000 0.975 30 D HN 0.456 nan 8.370 nan 0.000 0.413 31 c N 2.779 121.392 118.600 0.022 0.000 2.358 31 c HA 0.787 5.358 4.570 0.001 0.000 0.342 31 c C 0.548 174.656 174.090 0.030 0.000 1.234 31 c CA -0.563 55.785 56.329 0.031 0.000 1.969 31 c CB 1.317 43.850 42.510 0.039 0.000 2.346 31 c HN 0.399 nan 8.230 nan 0.000 0.525 32 K N 1.455 121.878 120.400 0.038 0.000 2.527 32 K HA 0.539 4.859 4.320 0.001 0.000 0.260 32 K C -1.277 175.350 176.600 0.044 0.000 0.937 32 K CA -0.669 55.638 56.287 0.033 0.000 0.826 32 K CB 1.624 34.140 32.500 0.027 0.000 1.359 32 K HN 0.372 nan 8.250 nan 0.000 0.434 33 V N 2.666 122.597 119.914 0.029 0.000 2.872 33 V HA 0.058 4.179 4.120 0.001 0.000 0.307 33 V C -2.049 174.061 176.094 0.026 0.000 1.072 33 V CA -1.069 61.243 62.300 0.021 0.000 1.148 33 V CB -0.075 31.746 31.823 -0.004 0.000 0.954 33 V HN 0.643 nan 8.190 nan 0.000 0.490 34 P HA 0.071 nan 4.420 nan 0.000 0.265 34 P C 0.863 178.164 177.300 0.003 0.000 1.193 34 P CA 0.190 63.309 63.100 0.032 0.000 0.765 34 P CB 0.561 32.255 31.700 -0.011 0.000 0.823 35 S N 2.437 118.148 115.700 0.018 0.000 2.383 35 S HA -0.198 4.273 4.470 0.001 0.000 0.229 35 S C 0.678 175.278 174.600 -0.001 0.000 1.030 35 S CA 0.869 59.075 58.200 0.010 0.000 1.002 35 S CB -0.698 62.514 63.200 0.019 0.000 0.829 35 S HN 0.693 nan 8.310 nan 0.000 0.467 36 Q N 0.243 120.040 119.800 -0.004 0.000 2.458 36 Q HA 0.490 4.831 4.340 0.001 0.000 0.282 36 Q C -1.250 174.710 176.000 -0.065 0.000 1.106 36 Q CA -1.122 54.674 55.803 -0.012 0.000 0.814 36 Q CB 0.768 29.518 28.738 0.020 0.000 1.425 36 Q HN 0.224 nan 8.270 nan 0.000 0.437 37 N N -0.233 118.410 118.700 -0.094 0.000 2.416 37 N HA 0.260 5.000 4.740 0.001 0.000 0.246 37 N C -0.633 174.662 175.510 -0.359 0.000 1.260 37 N CA -0.035 52.856 53.050 -0.266 0.000 0.897 37 N CB 0.861 39.165 38.487 -0.304 0.000 1.110 37 N HN 0.466 nan 8.380 nan 0.000 0.439 38 V N -0.666 118.900 119.914 -0.580 0.000 2.789 38 V HA 0.383 4.503 4.120 0.001 0.000 0.311 38 V C -0.967 174.718 176.094 -0.680 0.000 1.073 38 V CA -0.631 61.400 62.300 -0.449 0.000 0.921 38 V CB 1.249 32.865 31.823 -0.346 0.000 1.009 38 V HN 0.708 nan 8.190 nan 0.000 0.426 39 Y N 1.318 121.597 120.300 -0.035 0.000 2.430 39 Y HA 0.415 4.965 4.550 0.001 0.000 0.254 39 Y C 0.512 176.412 175.900 -0.001 0.000 1.088 39 Y CA 0.069 58.155 58.100 -0.024 0.000 1.267 39 Y CB 0.793 39.247 38.460 -0.010 0.000 1.204 39 Y HN 0.959 nan 8.280 nan 0.000 0.515 40 D N -2.544 117.943 120.400 0.144 0.000 2.665 40 D HA 0.265 4.906 4.640 0.001 0.000 0.287 40 D C 1.199 177.594 176.300 0.158 0.000 1.266 40 D CA -0.231 53.844 54.000 0.126 0.000 0.830 40 D CB 0.471 41.341 40.800 0.116 0.000 1.356 40 D HN 0.011 nan 8.370 nan 0.000 0.437 41 G N -0.240 108.646 108.800 0.144 0.000 2.631 41 G HA2 -0.342 3.618 3.960 0.001 0.000 0.219 41 G HA3 -0.342 3.618 3.960 0.001 0.000 0.219 41 G C 1.182 176.164 174.900 0.135 0.000 1.214 41 G CA 2.190 47.382 45.100 0.153 0.000 0.785 41 G HN 0.583 nan 8.290 nan 0.000 0.596 42 T N 0.351 114.962 114.554 0.095 0.000 2.720 42 T HA -0.132 4.219 4.350 0.001 0.000 0.268 42 T C 2.010 176.771 174.700 0.101 0.000 1.037 42 T CA 1.715 63.860 62.100 0.074 0.000 1.144 42 T CB -0.350 68.552 68.868 0.057 0.000 0.864 42 T HN 0.373 nan 8.240 nan 0.000 0.444 43 D N 0.253 120.734 120.400 0.134 0.000 2.084 43 D HA -0.073 4.568 4.640 0.001 0.000 0.194 43 D C 1.712 178.135 176.300 0.205 0.000 0.990 43 D CA 0.935 55.026 54.000 0.152 0.000 0.826 43 D CB -0.381 40.524 40.800 0.175 0.000 0.971 43 D HN 0.428 nan 8.370 nan 0.000 0.453 44 F N 0.773 120.735 119.950 0.021 0.000 2.065 44 F HA -0.289 4.238 4.527 0.000 0.000 0.298 44 F C 2.606 178.409 175.800 0.005 0.000 1.112 44 F CA 1.423 59.424 58.000 0.001 0.000 1.212 44 F CB -0.104 38.894 39.000 -0.004 0.000 0.975 44 F HN -0.078 nan 8.300 nan 0.000 0.476 45 R N 0.758 121.303 120.500 0.074 0.000 2.080 45 R HA -0.217 4.123 4.340 0.001 0.000 0.236 45 R C 1.968 178.269 176.300 0.003 0.000 1.137 45 R CA 2.039 58.096 56.100 -0.070 0.000 0.943 45 R CB -0.470 29.793 30.300 -0.061 0.000 0.846 45 R HN 0.314 nan 8.270 nan 0.000 0.431 46 N N 0.162 118.891 118.700 0.049 0.000 2.061 46 N HA -0.166 4.575 4.740 0.001 0.000 0.193 46 N C 1.863 177.406 175.510 0.057 0.000 1.030 46 N CA 1.665 54.743 53.050 0.046 0.000 0.856 46 N CB -0.404 38.116 38.487 0.056 0.000 1.023 46 N HN 0.098 nan 8.380 nan 0.000 0.424 47 V N 1.210 121.181 119.914 0.095 0.000 2.255 47 V HA -0.264 3.857 4.120 0.001 0.000 0.247 47 V C 2.569 178.710 176.094 0.079 0.000 1.051 47 V CA 1.365 63.722 62.300 0.095 0.000 1.018 47 V CB -0.741 31.160 31.823 0.130 0.000 0.641 47 V HN 0.361 nan 8.190 nan 0.000 0.445 48 c N 0.451 119.102 118.600 0.086 0.000 2.410 48 c HA -0.079 4.492 4.570 0.001 0.000 0.281 48 c C 2.990 177.085 174.090 0.008 0.000 1.318 48 c CA 0.607 56.959 56.329 0.039 0.000 1.776 48 c CB -1.554 40.937 42.510 -0.031 0.000 1.942 48 c HN 0.637 nan 8.230 nan 0.000 0.508 49 A N 0.327 123.149 122.820 0.004 0.000 2.121 49 A HA -0.140 4.180 4.320 0.001 0.000 0.218 49 A C 2.117 179.705 177.584 0.008 0.000 1.154 49 A CA 1.157 53.193 52.037 -0.002 0.000 0.679 49 A CB -0.394 18.605 19.000 -0.003 0.000 0.795 49 A HN 0.707 nan 8.150 nan 0.000 0.458 50 K N -0.333 120.078 120.400 0.019 0.000 2.280 50 K HA -0.083 4.237 4.320 0.001 0.000 0.202 50 K C 1.029 177.638 176.600 0.015 0.000 1.047 50 K CA 1.559 57.857 56.287 0.019 0.000 0.942 50 K CB -0.140 32.375 32.500 0.026 0.000 0.739 50 K HN 0.671 nan 8.250 nan 0.000 0.457 51 T N -3.352 111.211 114.554 0.015 0.000 3.228 51 T HA 0.281 4.631 4.350 0.001 0.000 0.278 51 T C 0.948 175.652 174.700 0.005 0.000 1.014 51 T CA 0.032 62.139 62.100 0.012 0.000 0.904 51 T CB 0.813 69.691 68.868 0.016 0.000 1.110 51 T HN 0.250 nan 8.240 nan 0.000 0.541 52 G N 1.060 109.861 108.800 0.001 0.000 2.203 52 G HA2 -0.059 3.902 3.960 0.001 0.000 0.263 52 G HA3 -0.059 3.902 3.960 0.001 0.000 0.263 52 G C 0.373 175.266 174.900 -0.011 0.000 1.012 52 G CA 0.086 45.183 45.100 -0.005 0.000 0.749 52 G HN 1.205 nan 8.290 nan 0.000 0.512 53 A N -1.178 121.635 122.820 -0.011 0.000 2.248 53 A HA 0.851 5.172 4.320 0.001 0.000 0.316 53 A C 0.269 177.824 177.584 -0.048 0.000 1.101 53 A CA -0.345 51.681 52.037 -0.019 0.000 0.875 53 A CB 0.783 19.781 19.000 -0.004 0.000 1.207 53 A HN 0.290 nan 8.150 nan 0.000 0.504 54 Q N 0.289 120.049 119.800 -0.067 0.000 2.306 54 Q HA 0.478 4.818 4.340 0.001 0.000 0.265 54 Q C -2.681 173.196 176.000 -0.206 0.000 1.022 54 Q CA -2.056 53.674 55.803 -0.121 0.000 0.853 54 Q CB 1.920 30.601 28.738 -0.094 0.000 1.327 54 Q HN 0.510 nan 8.270 nan 0.000 0.449 55 P HA 0.388 nan 4.420 nan 0.000 0.292 55 P C -0.866 176.124 177.300 -0.517 0.000 1.326 55 P CA -0.129 62.450 63.100 -0.867 0.000 0.787 55 P CB 0.810 31.643 31.700 -1.446 0.000 0.903 56 L N 3.163 124.269 121.223 -0.196 0.000 2.327 56 L HA 0.587 4.927 4.340 0.001 0.000 0.258 56 L C -0.372 176.630 176.870 0.220 0.000 1.024 56 L CA -0.955 53.896 54.840 0.019 0.000 0.825 56 L CB 2.347 44.423 42.059 0.029 0.000 1.386 56 L HN 0.287 nan 8.230 nan 0.000 0.417 57 c N 0.998 119.715 118.600 0.196 0.000 2.264 57 c HA 0.566 5.137 4.570 0.001 0.000 0.322 57 c C 0.290 174.545 174.090 0.275 0.000 1.210 57 c CA -0.882 55.587 56.329 0.234 0.000 1.539 57 c CB -0.238 42.401 42.510 0.215 0.000 2.167 57 c HN 0.718 nan 8.230 nan 0.000 0.463 58 c N 1.771 120.494 118.600 0.205 0.000 2.345 58 c HA 0.464 5.034 4.570 0.001 0.000 0.370 58 c C 1.868 175.970 174.090 0.020 0.000 1.209 58 c CA -0.600 55.830 56.329 0.169 0.000 2.133 58 c CB 1.119 43.691 42.510 0.103 0.000 2.293 58 c HN 0.790 nan 8.230 nan 0.000 0.544 59 V N -1.071 118.767 119.914 -0.126 0.000 3.380 59 V HA 0.345 4.465 4.120 0.001 0.000 0.268 59 V C 0.617 176.629 176.094 -0.137 0.000 1.168 59 V CA 1.215 63.350 62.300 -0.273 0.000 1.156 59 V CB -1.326 30.258 31.823 -0.397 0.000 0.785 59 V HN 0.972 nan 8.190 nan 0.000 0.487 60 A N 0.857 123.637 122.820 -0.067 0.000 2.475 60 A HA 0.833 5.154 4.320 0.001 0.000 0.301 60 A C -2.171 175.400 177.584 -0.022 0.000 1.059 60 A CA -1.351 50.659 52.037 -0.045 0.000 0.710 60 A CB 1.540 20.518 19.000 -0.036 0.000 1.288 60 A HN 0.097 nan 8.150 nan 0.000 0.408 61 P HA 0.073 nan 4.420 nan 0.000 0.249 61 P C 0.186 177.478 177.300 -0.012 0.000 1.229 61 P CA 0.685 63.773 63.100 -0.019 0.000 0.788 61 P CB -0.205 31.480 31.700 -0.025 0.000 1.072 62 V N -2.801 117.107 119.914 -0.010 0.000 2.547 62 V HA 0.800 4.921 4.120 0.001 0.000 0.299 62 V C 0.445 176.540 176.094 0.002 0.000 1.040 62 V CA -1.787 60.510 62.300 -0.005 0.000 0.913 62 V CB 0.898 32.716 31.823 -0.008 0.000 0.992 62 V HN 0.076 nan 8.190 nan 0.000 0.449 63 A N 2.656 125.479 122.820 0.005 0.000 2.536 63 A HA 0.649 4.969 4.320 0.001 0.000 0.234 63 A C 0.739 178.329 177.584 0.009 0.000 1.076 63 A CA 0.670 52.714 52.037 0.011 0.000 0.769 63 A CB -0.255 18.751 19.000 0.011 0.000 1.020 63 A HN 2.354 nan 8.150 nan 0.000 0.508 64 G N -0.833 107.975 108.800 0.013 0.000 2.702 64 G HA2 0.430 4.391 3.960 0.001 0.000 0.296 64 G HA3 0.430 4.391 3.960 0.001 0.000 0.296 64 G C -0.098 174.810 174.900 0.013 0.000 1.463 64 G CA -0.403 44.703 45.100 0.010 0.000 0.890 64 G HN 0.465 nan 8.290 nan 0.000 0.534 65 Q N -0.510 119.297 119.800 0.010 0.000 2.226 65 Q HA 0.152 4.493 4.340 0.001 0.000 0.204 65 Q C 1.100 177.108 176.000 0.013 0.000 0.975 65 Q CA 1.555 57.364 55.803 0.011 0.000 0.866 65 Q CB 0.211 28.953 28.738 0.008 0.000 0.915 65 Q HN 1.129 nan 8.270 nan 0.000 0.440 66 A N -0.071 122.758 122.820 0.015 0.000 2.480 66 A HA 0.645 4.965 4.320 0.001 0.000 0.289 66 A C -1.291 176.306 177.584 0.023 0.000 1.044 66 A CA -0.590 51.459 52.037 0.019 0.000 0.761 66 A CB 0.906 19.916 19.000 0.017 0.000 1.289 66 A HN 0.123 nan 8.150 nan 0.000 0.401 67 L N 1.766 123.009 121.223 0.034 0.000 2.415 67 L HA 0.550 4.890 4.340 0.001 0.000 0.256 67 L C -0.692 176.222 176.870 0.075 0.000 1.010 67 L CA -0.809 54.055 54.840 0.041 0.000 0.826 67 L CB 2.131 44.212 42.059 0.037 0.000 1.405 67 L HN 0.644 nan 8.230 nan 0.000 0.410 68 L N 1.670 122.947 121.223 0.091 0.000 2.361 68 L HA 0.363 4.704 4.340 0.001 0.000 0.278 68 L C -0.901 176.171 176.870 0.337 0.000 1.113 68 L CA 0.068 55.032 54.840 0.207 0.000 0.849 68 L CB 0.380 42.558 42.059 0.198 0.000 1.155 68 L HN 0.590 nan 8.230 nan 0.000 0.452 69 c N 2.314 121.111 118.600 0.329 0.000 3.086 69 c HA 0.459 5.029 4.570 0.001 0.000 0.311 69 c C -0.401 173.731 174.090 0.069 0.000 1.260 69 c CA -1.084 55.425 56.329 0.301 0.000 1.426 69 c CB 1.993 44.600 42.510 0.163 0.000 1.826 69 c HN 0.690 nan 8.230 nan 0.000 0.474 70 Q N 0.675 120.464 119.800 -0.017 0.000 2.301 70 Q HA 0.591 4.932 4.340 0.001 0.000 0.267 70 Q C -0.088 175.879 176.000 -0.055 0.000 1.035 70 Q CA -0.304 55.401 55.803 -0.163 0.000 0.856 70 Q CB 2.099 30.640 28.738 -0.329 0.000 1.337 70 Q HN 0.867 nan 8.270 nan 0.000 0.450 71 T N -1.389 113.122 114.554 -0.072 0.000 2.903 71 T HA 0.378 4.728 4.350 0.001 0.000 0.314 71 T C 0.182 174.859 174.700 -0.038 0.000 1.078 71 T CA -0.732 61.331 62.100 -0.061 0.000 1.114 71 T CB 0.679 69.507 68.868 -0.066 0.000 0.987 71 T HN 0.599 nan 8.240 nan 0.000 0.548 72 A N 2.693 125.481 122.820 -0.053 0.000 2.409 72 A HA 0.545 4.866 4.320 0.001 0.000 0.262 72 A C 0.823 178.410 177.584 0.004 0.000 1.113 72 A CA -0.756 51.286 52.037 0.009 0.000 0.790 72 A CB -0.196 18.777 19.000 -0.045 0.000 1.046 72 A HN 1.510 nan 8.150 nan 0.000 0.496 73 V N 1.692 121.629 119.914 0.038 0.000 2.715 73 V HA 0.555 4.675 4.120 0.001 0.000 0.299 73 V C 1.196 177.310 176.094 0.034 0.000 1.054 73 V CA 0.174 62.489 62.300 0.025 0.000 1.077 73 V CB 0.151 31.991 31.823 0.030 0.000 0.972 73 V HN 2.437 nan 8.190 nan 0.000 0.484 74 G N 2.125 110.935 108.800 0.017 0.000 2.187 74 G HA2 -0.015 3.946 3.960 0.001 0.000 0.261 74 G HA3 -0.015 3.946 3.960 0.001 0.000 0.261 74 G C 0.370 175.281 174.900 0.019 0.000 1.000 74 G CA 0.664 45.776 45.100 0.021 0.000 0.718 74 G HN 2.032 nan 8.290 nan 0.000 0.519 75 A N 0.000 122.816 122.820 -0.006 0.000 2.254 75 A HA 0.000 4.320 4.320 0.001 0.000 0.244 75 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 75 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486