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_B 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 0.000 175.516 175.510 0.011 0.000 0.000 6 N CA 0.000 53.060 53.050 0.016 0.000 0.000 6 N CB 0.000 38.491 38.487 0.007 0.000 0.000 7 V N -3.503 116.393 119.914 -0.030 0.000 3.548 7 V HA 0.520 4.640 4.120 0.000 0.000 0.279 7 V C 0.196 176.324 176.094 0.056 0.000 1.446 7 V CA 0.380 62.679 62.300 -0.001 0.000 1.023 7 V CB 0.002 31.741 31.823 -0.140 0.000 0.820 7 V HN 0.571 nan 8.190 nan 0.000 0.438 8 c N 2.930 121.546 118.600 0.026 0.000 2.498 8 c HA 0.708 5.278 4.570 0.000 0.000 0.316 8 c C -2.361 171.765 174.090 0.060 0.000 1.209 8 c CA -1.158 55.213 56.329 0.071 0.000 1.518 8 c CB 1.821 44.378 42.510 0.077 0.000 2.147 8 c HN 0.464 nan 8.230 nan 0.000 0.483 9 P HA 0.174 nan 4.420 nan 0.000 0.268 9 P C -2.591 174.750 177.300 0.067 0.000 1.208 9 P CA -0.427 62.710 63.100 0.061 0.000 0.777 9 P CB -0.142 31.593 31.700 0.059 0.000 0.875 10 P HA 0.301 nan 4.420 nan 0.000 0.277 10 P C 0.440 177.776 177.300 0.061 0.000 1.240 10 P CA 0.510 63.638 63.100 0.046 0.000 0.798 10 P CB 0.808 32.527 31.700 0.032 0.000 0.979 11 G N 0.853 109.685 108.800 0.052 0.000 2.358 11 G HA2 -0.200 3.760 3.960 0.000 0.000 0.198 11 G HA3 -0.200 3.760 3.960 0.000 0.000 0.198 11 G C 0.212 175.143 174.900 0.051 0.000 1.220 11 G CA -0.049 45.086 45.100 0.058 0.000 1.187 11 G HN 0.490 nan 8.290 nan 0.000 0.544 12 L N -0.168 121.097 121.223 0.069 0.000 2.017 12 L HA 0.357 4.698 4.340 0.000 0.000 0.208 12 L C 1.679 178.463 176.870 -0.144 0.000 1.073 12 L CA 2.100 56.911 54.840 -0.049 0.000 0.745 12 L CB -0.461 41.555 42.059 -0.071 0.000 0.894 12 L HN 0.389 nan 8.230 nan 0.000 0.432 13 F N -0.604 119.355 119.950 0.015 0.000 2.640 13 F HA 0.219 4.746 4.527 0.000 0.000 0.331 13 F C 1.312 177.126 175.800 0.023 0.000 1.200 13 F CA 0.015 58.028 58.000 0.021 0.000 1.278 13 F CB -0.622 38.393 39.000 0.026 0.000 1.571 13 F HN 0.094 nan 8.300 nan 0.000 0.576 14 S N -1.118 114.650 115.700 0.114 0.000 2.574 14 S HA 0.239 4.709 4.470 0.000 0.000 0.242 14 S C 0.007 174.630 174.600 0.040 0.000 0.982 14 S CA -0.526 57.720 58.200 0.076 0.000 0.977 14 S CB -0.420 62.805 63.200 0.042 0.000 0.814 14 S HN 0.243 nan 8.310 nan 0.000 0.464 15 N N 4.056 122.787 118.700 0.053 0.000 2.479 15 N HA 0.381 5.121 4.740 0.000 0.000 0.261 15 N C -3.173 172.371 175.510 0.056 0.000 0.979 15 N CA -1.277 51.788 53.050 0.024 0.000 0.930 15 N CB 2.018 40.510 38.487 0.009 0.000 1.172 15 N HN 0.289 nan 8.380 nan 0.000 0.499 16 P HA 0.121 nan 4.420 nan 0.000 0.276 16 P C -0.770 176.607 177.300 0.129 0.000 1.235 16 P CA 0.026 63.132 63.100 0.010 0.000 0.772 16 P CB 1.342 32.740 31.700 -0.503 0.000 0.871 17 Q N 1.434 121.451 119.800 0.361 0.000 2.418 17 Q HA 0.369 4.709 4.340 0.000 0.000 0.282 17 Q C -1.231 174.921 176.000 0.254 0.000 1.044 17 Q CA -0.583 55.362 55.803 0.237 0.000 0.813 17 Q CB 2.369 31.184 28.738 0.130 0.000 1.428 17 Q HN 0.454 nan 8.270 nan 0.000 0.402 18 c N 1.696 120.391 118.600 0.159 0.000 2.255 18 c HA 0.631 5.201 4.570 0.000 0.000 0.326 18 c C 0.079 174.189 174.090 0.034 0.000 1.258 18 c CA -0.453 55.921 56.329 0.074 0.000 1.676 18 c CB -0.700 41.856 42.510 0.077 0.000 2.314 18 c HN 0.662 nan 8.230 nan 0.000 0.509 19 c N 1.973 120.575 118.600 0.002 0.000 2.493 19 c HA 0.635 5.206 4.570 0.000 0.000 0.326 19 c C 1.678 175.762 174.090 -0.010 0.000 1.200 19 c CA -0.518 55.814 56.329 0.004 0.000 1.739 19 c CB 1.068 43.584 42.510 0.009 0.000 2.300 19 c HN 1.034 nan 8.230 nan 0.000 0.500 20 A N 1.413 124.230 122.820 -0.004 0.000 1.940 20 A HA 0.162 4.482 4.320 0.000 0.000 0.219 20 A C 1.102 178.678 177.584 -0.013 0.000 1.176 20 A CA 2.560 54.593 52.037 -0.008 0.000 0.631 20 A CB -0.237 18.761 19.000 -0.003 0.000 0.814 20 A HN 0.980 nan 8.150 nan 0.000 0.446 21 T N -3.394 111.154 114.554 -0.011 0.000 2.658 21 T HA 0.463 4.813 4.350 0.000 0.000 0.306 21 T C -1.985 172.710 174.700 -0.008 0.000 1.544 21 T CA -0.318 61.775 62.100 -0.013 0.000 0.991 21 T CB 0.973 69.835 68.868 -0.010 0.000 1.774 21 T HN 0.421 nan 8.240 nan 0.000 0.479 22 Q N 0.841 120.636 119.800 -0.009 0.000 2.416 22 Q HA 0.688 5.028 4.340 0.000 0.000 0.281 22 Q C -1.760 174.240 176.000 -0.001 0.000 1.067 22 Q CA -0.825 54.977 55.803 -0.002 0.000 0.809 22 Q CB 2.257 30.991 28.738 -0.008 0.000 1.418 22 Q HN 0.760 nan 8.270 nan 0.000 0.411 23 V N 0.210 120.127 119.914 0.005 0.000 2.925 23 V HA 0.545 4.665 4.120 0.000 0.000 0.311 23 V C 0.463 176.561 176.094 0.007 0.000 1.104 23 V CA -0.822 61.481 62.300 0.004 0.000 0.954 23 V CB 1.506 33.333 31.823 0.006 0.000 1.022 23 V HN 1.064 nan 8.190 nan 0.000 0.427 24 L N 1.554 122.779 121.223 0.004 0.000 4.555 24 L HA -0.224 4.116 4.340 0.000 0.000 0.431 24 L C 1.556 178.427 176.870 0.001 0.000 1.136 24 L CA 0.812 55.655 54.840 0.004 0.000 0.972 24 L CB -1.829 40.237 42.059 0.011 0.000 1.999 24 L HN 1.846 nan 8.230 nan 0.000 0.900 25 G N -0.385 108.413 108.800 -0.004 0.000 2.225 25 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 25 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 25 G C 0.534 175.429 174.900 -0.008 0.000 1.024 25 G CA 0.687 45.779 45.100 -0.014 0.000 0.784 25 G HN 0.480 nan 8.290 nan 0.000 0.507 26 L N -1.873 119.362 121.223 0.020 0.000 3.617 26 L HA 0.429 4.769 4.340 0.000 0.000 0.336 26 L C 0.501 177.426 176.870 0.093 0.000 1.141 26 L CA -0.035 54.841 54.840 0.060 0.000 1.225 26 L CB 0.600 42.698 42.059 0.065 0.000 1.725 26 L HN 0.187 nan 8.230 nan 0.000 0.621 27 I N 0.467 121.072 120.570 0.058 0.000 2.410 27 I HA 0.426 4.596 4.170 0.000 0.000 0.286 27 I C 0.254 176.395 176.117 0.041 0.000 1.009 27 I CA -0.545 60.788 61.300 0.055 0.000 1.111 27 I CB 1.737 39.760 38.000 0.038 0.000 1.262 27 I HN -0.068 nan 8.210 nan 0.000 0.443 28 G N 6.920 115.748 108.800 0.048 0.000 2.377 28 G HA2 0.704 4.664 3.960 0.000 0.000 0.299 28 G HA3 0.704 4.664 3.960 0.000 0.000 0.299 28 G C -0.719 174.195 174.900 0.025 0.000 1.150 28 G CA -0.441 44.679 45.100 0.033 0.000 0.847 28 G HN 0.445 nan 8.290 nan 0.000 0.501 29 L N 1.315 122.548 121.223 0.015 0.000 2.346 29 L HA 0.412 4.752 4.340 0.000 0.000 0.274 29 L C -0.250 176.626 176.870 0.010 0.000 1.007 29 L CA -0.876 53.971 54.840 0.012 0.000 0.818 29 L CB 1.945 44.009 42.059 0.008 0.000 1.284 29 L HN 0.545 nan 8.230 nan 0.000 0.424 30 D N 1.540 121.947 120.400 0.010 0.000 3.133 30 D HA -0.173 4.467 4.640 0.000 0.000 0.239 30 D C -1.220 175.088 176.300 0.014 0.000 1.136 30 D CA 0.353 54.359 54.000 0.010 0.000 0.898 30 D CB -0.395 40.409 40.800 0.006 0.000 0.959 30 D HN 0.509 nan 8.370 nan 0.000 0.415 31 c N 3.918 122.529 118.600 0.019 0.000 2.382 31 c HA 0.816 5.386 4.570 0.000 0.000 0.327 31 c C 0.386 174.493 174.090 0.027 0.000 1.250 31 c CA -0.793 55.553 56.329 0.028 0.000 1.707 31 c CB 1.476 44.007 42.510 0.036 0.000 2.272 31 c HN 0.487 nan 8.230 nan 0.000 0.506 32 K N 1.400 121.821 120.400 0.035 0.000 2.532 32 K HA 0.689 5.009 4.320 0.000 0.000 0.265 32 K C -1.283 175.342 176.600 0.042 0.000 0.948 32 K CA -0.662 55.643 56.287 0.030 0.000 0.842 32 K CB 0.941 33.454 32.500 0.022 0.000 1.392 32 K HN 0.266 nan 8.250 nan 0.000 0.436 33 V N 2.841 122.772 119.914 0.027 0.000 2.788 33 V HA 0.059 4.179 4.120 0.000 0.000 0.307 33 V C -1.727 174.383 176.094 0.026 0.000 1.069 33 V CA -0.843 61.469 62.300 0.021 0.000 1.173 33 V CB -0.101 31.719 31.823 -0.004 0.000 0.925 33 V HN 0.778 nan 8.190 nan 0.000 0.492 34 P HA 0.056 nan 4.420 nan 0.000 0.265 34 P C 0.882 178.182 177.300 0.000 0.000 1.193 34 P CA 0.128 63.251 63.100 0.037 0.000 0.765 34 P CB 0.673 32.392 31.700 0.031 0.000 0.823 35 S N 2.174 117.881 115.700 0.011 0.000 2.402 35 S HA -0.208 4.262 4.470 0.000 0.000 0.233 35 S C 0.863 175.455 174.600 -0.014 0.000 1.030 35 S CA 0.890 59.090 58.200 0.001 0.000 1.003 35 S CB -0.616 62.589 63.200 0.008 0.000 0.813 35 S HN 0.756 nan 8.310 nan 0.000 0.477 36 Q N 0.036 119.820 119.800 -0.026 0.000 2.544 36 Q HA 0.533 4.873 4.340 0.000 0.000 0.291 36 Q C -1.702 174.232 176.000 -0.109 0.000 1.068 36 Q CA -1.235 54.540 55.803 -0.046 0.000 0.785 36 Q CB 0.521 29.244 28.738 -0.024 0.000 1.481 36 Q HN 0.081 nan 8.270 nan 0.000 0.430 37 N N -0.024 118.583 118.700 -0.155 0.000 2.479 37 N HA 0.356 5.096 4.740 0.000 0.000 0.257 37 N C -0.880 174.338 175.510 -0.487 0.000 1.232 37 N CA -0.048 52.797 53.050 -0.341 0.000 0.920 37 N CB 1.238 39.501 38.487 -0.373 0.000 1.105 37 N HN 0.495 nan 8.380 nan 0.000 0.444 38 V N -0.777 118.755 119.914 -0.637 0.000 2.638 38 V HA 0.441 4.561 4.120 0.000 0.000 0.306 38 V C -0.932 174.781 176.094 -0.634 0.000 1.052 38 V CA -0.651 61.343 62.300 -0.509 0.000 0.885 38 V CB 1.264 32.903 31.823 -0.306 0.000 0.999 38 V HN 0.674 nan 8.190 nan 0.000 0.424 39 Y N 2.422 122.700 120.300 -0.037 0.000 2.467 39 Y HA 0.444 4.994 4.550 -0.000 0.000 0.250 39 Y C 0.514 176.407 175.900 -0.012 0.000 1.155 39 Y CA -0.209 57.873 58.100 -0.031 0.000 1.249 39 Y CB 0.485 38.935 38.460 -0.016 0.000 1.146 39 Y HN 1.012 nan 8.280 nan 0.000 0.524 40 D N -3.771 116.690 120.400 0.102 0.000 2.713 40 D HA 0.329 4.969 4.640 0.000 0.000 0.306 40 D C 1.210 177.586 176.300 0.125 0.000 1.299 40 D CA -0.424 53.637 54.000 0.101 0.000 0.823 40 D CB 0.323 41.185 40.800 0.103 0.000 1.353 40 D HN -0.102 nan 8.370 nan 0.000 0.447 41 G N -0.897 107.979 108.800 0.127 0.000 2.450 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 41 G C 1.122 176.100 174.900 0.129 0.000 1.130 41 G CA 1.618 46.808 45.100 0.150 0.000 0.760 41 G HN 0.490 nan 8.290 nan 0.000 0.557 42 T N 0.937 115.549 114.554 0.097 0.000 2.701 42 T HA -0.057 4.293 4.350 0.000 0.000 0.263 42 T C 2.061 176.817 174.700 0.094 0.000 1.040 42 T CA 1.374 63.520 62.100 0.076 0.000 1.147 42 T CB -0.281 68.623 68.868 0.060 0.000 0.865 42 T HN 0.193 nan 8.240 nan 0.000 0.426 43 D N 0.819 121.283 120.400 0.108 0.000 2.092 43 D HA -0.087 4.553 4.640 0.000 0.000 0.193 43 D C 1.748 178.143 176.300 0.158 0.000 0.994 43 D CA 0.924 54.985 54.000 0.102 0.000 0.828 43 D CB -0.695 40.149 40.800 0.073 0.000 0.963 43 D HN 0.369 nan 8.370 nan 0.000 0.450 44 F N 1.250 121.188 119.950 -0.019 0.000 2.063 44 F HA -0.308 4.219 4.527 0.000 0.000 0.298 44 F C 2.725 178.516 175.800 -0.014 0.000 1.109 44 F CA 1.306 59.291 58.000 -0.024 0.000 1.212 44 F CB 0.121 39.110 39.000 -0.019 0.000 0.973 44 F HN -0.112 nan 8.300 nan 0.000 0.480 45 R N 0.688 121.237 120.500 0.082 0.000 2.073 45 R HA -0.195 4.145 4.340 0.000 0.000 0.234 45 R C 2.026 178.323 176.300 -0.005 0.000 1.134 45 R CA 1.838 57.906 56.100 -0.053 0.000 0.952 45 R CB -0.474 29.802 30.300 -0.040 0.000 0.850 45 R HN 0.336 nan 8.270 nan 0.000 0.433 46 N N 0.028 118.750 118.700 0.036 0.000 2.120 46 N HA -0.147 4.593 4.740 0.000 0.000 0.188 46 N C 1.853 177.386 175.510 0.039 0.000 1.024 46 N CA 1.618 54.687 53.050 0.032 0.000 0.852 46 N CB -0.085 38.426 38.487 0.039 0.000 1.003 46 N HN 0.084 nan 8.380 nan 0.000 0.424 47 V N 1.171 121.126 119.914 0.069 0.000 2.295 47 V HA -0.255 3.865 4.120 0.000 0.000 0.246 47 V C 2.539 178.669 176.094 0.059 0.000 1.049 47 V CA 1.293 63.634 62.300 0.069 0.000 1.024 47 V CB -0.602 31.277 31.823 0.094 0.000 0.648 47 V HN 0.386 nan 8.190 nan 0.000 0.447 48 c N 0.271 118.907 118.600 0.060 0.000 2.432 48 c HA 0.025 4.595 4.570 0.000 0.000 0.280 48 c C 3.015 177.101 174.090 -0.008 0.000 1.353 48 c CA 0.431 56.770 56.329 0.017 0.000 1.766 48 c CB -1.393 41.083 42.510 -0.057 0.000 1.924 48 c HN 0.624 nan 8.230 nan 0.000 0.509 49 A N 0.644 123.458 122.820 -0.011 0.000 2.070 49 A HA -0.174 4.146 4.320 0.000 0.000 0.220 49 A C 2.103 179.685 177.584 -0.002 0.000 1.159 49 A CA 1.312 53.341 52.037 -0.013 0.000 0.656 49 A CB -0.431 18.562 19.000 -0.012 0.000 0.800 49 A HN 0.701 nan 8.150 nan 0.000 0.453 50 K N -0.465 119.939 120.400 0.007 0.000 2.152 50 K HA -0.129 4.191 4.320 0.000 0.000 0.206 50 K C 1.393 177.996 176.600 0.006 0.000 1.048 50 K CA 1.714 58.007 56.287 0.009 0.000 0.933 50 K CB -0.236 32.273 32.500 0.015 0.000 0.721 50 K HN 0.707 nan 8.250 nan 0.000 0.447 51 T N -3.630 110.927 114.554 0.005 0.000 3.174 51 T HA 0.282 4.632 4.350 0.000 0.000 0.269 51 T C 0.970 175.669 174.700 -0.003 0.000 1.017 51 T CA 0.095 62.197 62.100 0.003 0.000 0.899 51 T CB 0.848 69.720 68.868 0.007 0.000 1.077 51 T HN 0.278 nan 8.240 nan 0.000 0.552 52 G N 1.091 109.887 108.800 -0.007 0.000 2.179 52 G HA2 -0.042 3.918 3.960 0.000 0.000 0.257 52 G HA3 -0.042 3.918 3.960 0.000 0.000 0.257 52 G C 0.340 175.228 174.900 -0.020 0.000 1.010 52 G CA 0.003 45.095 45.100 -0.013 0.000 0.736 52 G HN 1.193 nan 8.290 nan 0.000 0.513 53 A N -0.983 121.823 122.820 -0.022 0.000 2.242 53 A HA 0.814 5.134 4.320 0.000 0.000 0.304 53 A C 0.334 177.879 177.584 -0.065 0.000 1.100 53 A CA -0.299 51.718 52.037 -0.032 0.000 0.860 53 A CB 0.676 19.665 19.000 -0.018 0.000 1.168 53 A HN 0.301 nan 8.150 nan 0.000 0.503 54 Q N 0.561 120.312 119.800 -0.082 0.000 2.274 54 Q HA 0.450 4.790 4.340 0.000 0.000 0.260 54 Q C -2.619 173.244 176.000 -0.228 0.000 0.974 54 Q CA -2.054 53.668 55.803 -0.135 0.000 0.876 54 Q CB 1.791 30.469 28.738 -0.100 0.000 1.297 54 Q HN 0.501 nan 8.270 nan 0.000 0.446 55 P HA 0.361 nan 4.420 nan 0.000 0.293 55 P C -0.827 176.141 177.300 -0.554 0.000 1.313 55 P CA -0.126 62.428 63.100 -0.910 0.000 0.787 55 P CB 0.848 31.641 31.700 -1.512 0.000 0.910 56 L N 3.135 124.217 121.223 -0.234 0.000 2.350 56 L HA 0.575 4.915 4.340 0.000 0.000 0.260 56 L C -0.295 176.712 176.870 0.227 0.000 1.015 56 L CA -0.973 53.873 54.840 0.010 0.000 0.821 56 L CB 2.362 44.438 42.059 0.030 0.000 1.370 56 L HN 0.295 nan 8.230 nan 0.000 0.416 57 c N 1.077 119.804 118.600 0.213 0.000 2.281 57 c HA 0.612 5.182 4.570 0.000 0.000 0.323 57 c C 0.232 174.510 174.090 0.312 0.000 1.270 57 c CA -0.772 55.713 56.329 0.259 0.000 1.559 57 c CB -0.083 42.564 42.510 0.229 0.000 2.239 57 c HN 0.741 nan 8.230 nan 0.000 0.488 58 c N 1.857 120.592 118.600 0.225 0.000 2.505 58 c HA 0.504 5.074 4.570 0.000 0.000 0.358 58 c C 1.759 175.839 174.090 -0.017 0.000 1.226 58 c CA -0.644 55.779 56.329 0.157 0.000 1.900 58 c CB 1.259 43.826 42.510 0.095 0.000 2.306 58 c HN 0.796 nan 8.230 nan 0.000 0.512 59 V N -1.034 118.760 119.914 -0.201 0.000 3.217 59 V HA 0.301 4.421 4.120 0.000 0.000 0.264 59 V C 0.666 176.675 176.094 -0.142 0.000 1.135 59 V CA 1.351 63.472 62.300 -0.298 0.000 1.142 59 V CB -1.240 30.328 31.823 -0.425 0.000 0.754 59 V HN 0.968 nan 8.190 nan 0.000 0.484 60 A N 1.020 123.793 122.820 -0.077 0.000 2.386 60 A HA 0.838 5.158 4.320 0.000 0.000 0.311 60 A C -1.974 175.597 177.584 -0.022 0.000 1.068 60 A CA -1.501 50.508 52.037 -0.047 0.000 0.743 60 A CB 1.524 20.501 19.000 -0.038 0.000 1.258 60 A HN 0.143 nan 8.150 nan 0.000 0.429 61 P HA 0.075 nan 4.420 nan 0.000 0.255 61 P C 0.195 177.489 177.300 -0.010 0.000 1.248 61 P CA 0.690 63.781 63.100 -0.015 0.000 0.807 61 P CB -0.144 31.544 31.700 -0.020 0.000 1.150 62 V N -3.187 116.721 119.914 -0.009 0.000 2.581 62 V HA 0.835 4.955 4.120 0.000 0.000 0.303 62 V C 0.261 176.356 176.094 0.001 0.000 1.041 62 V CA -1.722 60.575 62.300 -0.005 0.000 0.907 62 V CB 1.087 32.905 31.823 -0.008 0.000 0.994 62 V HN 0.083 nan 8.190 nan 0.000 0.442 63 A N 2.628 125.451 122.820 0.004 0.000 2.583 63 A HA 0.615 4.935 4.320 0.000 0.000 0.231 63 A C 0.768 178.355 177.584 0.006 0.000 1.065 63 A CA 0.789 52.832 52.037 0.009 0.000 0.760 63 A CB -0.409 18.596 19.000 0.009 0.000 1.001 63 A HN 2.468 nan 8.150 nan 0.000 0.509 64 G N -0.595 108.211 108.800 0.009 0.000 2.667 64 G HA2 0.449 4.409 3.960 0.000 0.000 0.294 64 G HA3 0.449 4.409 3.960 0.000 0.000 0.294 64 G C -0.174 174.731 174.900 0.009 0.000 1.467 64 G CA -0.401 44.703 45.100 0.006 0.000 0.852 64 G HN 0.629 nan 8.290 nan 0.000 0.521 65 Q N -0.571 119.233 119.800 0.007 0.000 2.311 65 Q HA 0.337 4.677 4.340 0.000 0.000 0.203 65 Q C 0.920 176.926 176.000 0.009 0.000 0.954 65 Q CA 1.238 57.046 55.803 0.007 0.000 0.885 65 Q CB 0.533 29.274 28.738 0.005 0.000 0.963 65 Q HN 0.764 nan 8.270 nan 0.000 0.471 66 A N 0.819 123.645 122.820 0.009 0.000 2.466 66 A HA 0.623 4.943 4.320 0.000 0.000 0.284 66 A C -1.363 176.228 177.584 0.012 0.000 1.049 66 A CA -0.604 51.441 52.037 0.012 0.000 0.760 66 A CB 0.940 19.946 19.000 0.010 0.000 1.274 66 A HN 0.141 nan 8.150 nan 0.000 0.412 67 L N 1.874 123.110 121.223 0.021 0.000 2.376 67 L HA 0.547 4.887 4.340 0.000 0.000 0.258 67 L C -0.670 176.226 176.870 0.043 0.000 1.013 67 L CA -0.836 54.015 54.840 0.019 0.000 0.822 67 L CB 2.158 44.228 42.059 0.018 0.000 1.388 67 L HN 0.630 nan 8.230 nan 0.000 0.413 68 L N 1.699 122.941 121.223 0.032 0.000 2.361 68 L HA 0.337 4.677 4.340 0.000 0.000 0.278 68 L C -0.841 176.159 176.870 0.216 0.000 1.113 68 L CA 0.090 54.993 54.840 0.105 0.000 0.849 68 L CB 0.413 42.492 42.059 0.034 0.000 1.155 68 L HN 0.588 nan 8.230 nan 0.000 0.452 69 c N 2.499 121.283 118.600 0.307 0.000 2.994 69 c HA 0.532 5.102 4.570 0.000 0.000 0.305 69 c C -0.396 173.807 174.090 0.189 0.000 1.251 69 c CA -0.952 55.576 56.329 0.332 0.000 1.478 69 c CB 2.185 44.795 42.510 0.167 0.000 1.922 69 c HN 0.696 nan 8.230 nan 0.000 0.472 70 Q N 0.459 120.310 119.800 0.086 0.000 2.413 70 Q HA 0.562 4.902 4.340 0.000 0.000 0.276 70 Q C -0.442 175.534 176.000 -0.040 0.000 1.099 70 Q CA -0.354 55.386 55.803 -0.104 0.000 0.814 70 Q CB 2.306 30.823 28.738 -0.369 0.000 1.379 70 Q HN 0.868 nan 8.270 nan 0.000 0.436 71 T N -1.114 113.404 114.554 -0.061 0.000 2.946 71 T HA 0.308 4.658 4.350 0.000 0.000 0.311 71 T C 0.303 174.980 174.700 -0.037 0.000 1.063 71 T CA -0.593 61.473 62.100 -0.056 0.000 1.139 71 T CB 0.559 69.390 68.868 -0.061 0.000 0.994 71 T HN 0.601 nan 8.240 nan 0.000 0.547 72 A N 3.292 126.087 122.820 -0.041 0.000 2.488 72 A HA 0.408 4.728 4.320 0.000 0.000 0.249 72 A C 1.415 179.007 177.584 0.013 0.000 1.083 72 A CA -0.757 51.297 52.037 0.028 0.000 0.768 72 A CB -0.008 18.994 19.000 0.004 0.000 1.017 72 A HN 0.882 nan 8.150 nan 0.000 0.496 73 V N 3.509 123.445 119.914 0.036 0.000 2.379 73 V HA -0.125 3.995 4.120 0.000 0.000 0.245 73 V C 2.433 178.544 176.094 0.027 0.000 1.044 73 V CA 2.390 64.701 62.300 0.018 0.000 1.036 73 V CB -0.997 30.836 31.823 0.017 0.000 0.664 73 V HN 1.001 nan 8.190 nan 0.000 0.453 74 G N -0.903 107.930 108.800 0.056 0.000 2.920 74 G HA2 0.416 4.376 3.960 0.000 0.000 0.208 74 G HA3 0.416 4.376 3.960 0.000 0.000 0.208 74 G C 0.399 175.331 174.900 0.053 0.000 1.159 74 G CA 0.746 45.880 45.100 0.056 0.000 0.784 74 G HN 0.634 nan 8.290 nan 0.000 0.535 75 A N 0.000 122.841 122.820 0.035 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.038 52.037 0.002 0.000 0.836 75 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486