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 2fz6_1_C DATA FIRST_RESID 5 DATA SEQUENCE GNVcPPGLFS NPQccATQVL GLIGLDcKVP SQNVYDGTDF RNVcAKTGAQ DATA SEQUENCE PLccVAPVAG QALLcQTAVG A 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.000 5 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 5 G C 0.000 174.896 174.900 -0.006 0.000 0.000 5 G CA 0.000 45.085 45.100 -0.024 0.000 0.000 6 N N 0.526 119.227 118.700 0.002 0.000 2.598 6 N HA 0.314 5.055 4.740 0.001 0.000 0.309 6 N C 1.017 176.544 175.510 0.028 0.000 1.645 6 N CA 0.302 53.365 53.050 0.022 0.000 0.936 6 N CB 1.049 39.556 38.487 0.033 0.000 1.323 6 N HN 0.456 nan 8.380 nan 0.000 0.497 7 V N -3.548 116.367 119.914 0.001 0.000 3.137 7 V HA 0.424 4.545 4.120 0.001 0.000 0.236 7 V C 0.650 176.801 176.094 0.095 0.000 1.260 7 V CA 0.220 62.533 62.300 0.020 0.000 1.244 7 V CB 0.410 32.109 31.823 -0.208 0.000 1.016 7 V HN 0.095 nan 8.190 nan 0.000 0.477 8 c N 2.179 120.805 118.600 0.043 0.000 2.456 8 c HA 0.792 5.363 4.570 0.001 0.000 0.325 8 c C -2.417 171.715 174.090 0.070 0.000 1.217 8 c CA -1.037 55.345 56.329 0.088 0.000 1.687 8 c CB 1.377 43.936 42.510 0.082 0.000 2.270 8 c HN 0.402 nan 8.230 nan 0.000 0.499 9 P HA 0.266 nan 4.420 nan 0.000 0.272 9 P C -2.499 174.845 177.300 0.072 0.000 1.240 9 P CA -0.765 62.385 63.100 0.082 0.000 0.791 9 P CB -0.181 31.582 31.700 0.106 0.000 0.978 10 P HA 0.253 nan 4.420 nan 0.000 0.276 10 P C 0.537 177.852 177.300 0.026 0.000 1.252 10 P CA 0.359 63.477 63.100 0.031 0.000 0.802 10 P CB 0.460 32.173 31.700 0.022 0.000 1.035 11 G N 0.355 109.152 108.800 -0.006 0.000 2.554 11 G HA2 -0.285 3.676 3.960 0.001 0.000 0.253 11 G HA3 -0.285 3.676 3.960 0.001 0.000 0.253 11 G C 0.482 175.322 174.900 -0.100 0.000 1.172 11 G CA 0.150 45.226 45.100 -0.040 0.000 0.950 11 G HN 0.538 nan 8.290 nan 0.000 0.557 12 L N 0.600 121.702 121.223 -0.203 0.000 1.932 12 L HA 0.285 4.626 4.340 0.001 0.000 0.217 12 L C 1.780 178.352 176.870 -0.498 0.000 1.077 12 L CA 2.292 56.835 54.840 -0.496 0.000 0.765 12 L CB -1.185 40.314 42.059 -0.933 0.000 0.888 12 L HN 0.455 nan 8.230 nan 0.000 0.433 13 F N -0.120 119.839 119.950 0.015 0.000 2.605 13 F HA 0.226 4.753 4.527 0.000 0.000 0.352 13 F C 1.266 177.081 175.800 0.024 0.000 1.236 13 F CA 0.240 58.253 58.000 0.022 0.000 1.267 13 F CB -0.644 38.372 39.000 0.027 0.000 1.632 13 F HN 0.168 nan 8.300 nan 0.000 0.639 14 S N -0.985 114.766 115.700 0.085 0.000 2.629 14 S HA 0.224 4.694 4.470 0.001 0.000 0.236 14 S C 0.116 174.736 174.600 0.033 0.000 1.010 14 S CA -0.536 57.696 58.200 0.053 0.000 0.981 14 S CB -0.109 63.096 63.200 0.009 0.000 0.919 14 S HN 0.298 nan 8.310 nan 0.000 0.514 15 N N 4.182 122.914 118.700 0.054 0.000 2.419 15 N HA 0.418 5.159 4.740 0.001 0.000 0.277 15 N C -3.112 172.435 175.510 0.061 0.000 1.006 15 N CA -1.380 51.688 53.050 0.031 0.000 0.923 15 N CB 1.774 40.278 38.487 0.027 0.000 1.140 15 N HN 0.272 nan 8.380 nan 0.000 0.488 16 P HA 0.160 nan 4.420 nan 0.000 0.282 16 P C -0.828 176.541 177.300 0.114 0.000 1.262 16 P CA -0.152 62.940 63.100 -0.012 0.000 0.773 16 P CB 1.306 32.725 31.700 -0.469 0.000 0.879 17 Q N 1.803 121.798 119.800 0.326 0.000 2.451 17 Q HA 0.443 4.784 4.340 0.001 0.000 0.281 17 Q C -1.012 175.138 176.000 0.249 0.000 1.099 17 Q CA -0.582 55.353 55.803 0.219 0.000 0.806 17 Q CB 2.447 31.265 28.738 0.133 0.000 1.419 17 Q HN 0.467 nan 8.270 nan 0.000 0.427 18 c N 1.458 120.147 118.600 0.148 0.000 2.281 18 c HA 0.629 5.199 4.570 0.001 0.000 0.323 18 c C -0.045 174.067 174.090 0.037 0.000 1.270 18 c CA -0.613 55.765 56.329 0.081 0.000 1.559 18 c CB -0.439 42.122 42.510 0.085 0.000 2.239 18 c HN 0.665 nan 8.230 nan 0.000 0.488 19 c N 2.010 120.614 118.600 0.007 0.000 2.507 19 c HA 0.616 5.187 4.570 0.001 0.000 0.319 19 c C 1.728 175.811 174.090 -0.012 0.000 1.208 19 c CA -0.436 55.894 56.329 0.003 0.000 1.619 19 c CB 0.975 43.488 42.510 0.005 0.000 2.230 19 c HN 1.065 nan 8.230 nan 0.000 0.492 20 A N 2.051 124.867 122.820 -0.007 0.000 1.927 20 A HA 0.038 4.359 4.320 0.001 0.000 0.220 20 A C 1.109 178.682 177.584 -0.019 0.000 1.185 20 A CA 2.797 54.827 52.037 -0.011 0.000 0.639 20 A CB -0.314 18.682 19.000 -0.006 0.000 0.820 20 A HN 0.973 nan 8.150 nan 0.000 0.451 21 T N -3.577 110.966 114.554 -0.018 0.000 2.686 21 T HA 0.444 4.794 4.350 0.001 0.000 0.308 21 T C -1.717 172.969 174.700 -0.023 0.000 1.667 21 T CA -0.347 61.738 62.100 -0.024 0.000 0.987 21 T CB 1.039 69.895 68.868 -0.020 0.000 1.652 21 T HN 0.471 nan 8.240 nan 0.000 0.496 22 Q N 0.917 120.700 119.800 -0.028 0.000 2.351 22 Q HA 0.778 5.119 4.340 0.001 0.000 0.273 22 Q C -1.122 174.864 176.000 -0.023 0.000 1.077 22 Q CA -0.843 54.944 55.803 -0.026 0.000 0.843 22 Q CB 1.929 30.644 28.738 -0.039 0.000 1.367 22 Q HN 0.683 nan 8.270 nan 0.000 0.449 23 V N -0.045 119.858 119.914 -0.019 0.000 2.914 23 V HA 0.484 4.605 4.120 0.001 0.000 0.314 23 V C 0.019 176.100 176.094 -0.021 0.000 1.084 23 V CA -1.021 61.269 62.300 -0.017 0.000 0.963 23 V CB 1.304 33.121 31.823 -0.011 0.000 1.025 23 V HN 0.969 nan 8.190 nan 0.000 0.432 24 L N 1.859 123.070 121.223 -0.021 0.000 4.063 24 L HA -0.118 4.223 4.340 0.001 0.000 0.468 24 L C 1.427 178.278 176.870 -0.033 0.000 1.118 24 L CA 1.005 55.831 54.840 -0.023 0.000 0.814 24 L CB -2.271 39.779 42.059 -0.015 0.000 1.754 24 L HN 1.832 nan 8.230 nan 0.000 0.897 25 G N -0.958 107.817 108.800 -0.043 0.000 2.421 25 G HA2 -0.193 3.768 3.960 0.001 0.000 0.300 25 G HA3 -0.193 3.768 3.960 0.001 0.000 0.300 25 G C 0.580 175.431 174.900 -0.082 0.000 0.974 25 G CA 0.523 45.585 45.100 -0.063 0.000 1.062 25 G HN 0.429 nan 8.290 nan 0.000 0.514 26 L N -1.384 119.801 121.223 -0.063 0.000 3.857 26 L HA 0.412 4.753 4.340 0.001 0.000 0.369 26 L C 0.633 177.494 176.870 -0.016 0.000 1.105 26 L CA 0.282 55.087 54.840 -0.059 0.000 1.360 26 L CB 0.207 42.252 42.059 -0.024 0.000 1.813 26 L HN 0.375 nan 8.230 nan 0.000 0.630 27 I N 0.024 120.587 120.570 -0.011 0.000 2.500 27 I HA 0.464 4.635 4.170 0.001 0.000 0.286 27 I C 0.297 176.417 176.117 0.006 0.000 1.063 27 I CA -0.382 60.926 61.300 0.013 0.000 1.062 27 I CB 1.910 39.919 38.000 0.014 0.000 1.223 27 I HN 0.074 nan 8.210 nan 0.000 0.435 28 G N 6.693 115.505 108.800 0.020 0.000 2.415 28 G HA2 0.673 4.634 3.960 0.001 0.000 0.269 28 G HA3 0.673 4.634 3.960 0.001 0.000 0.269 28 G C -0.787 174.121 174.900 0.013 0.000 1.209 28 G CA -0.344 44.763 45.100 0.013 0.000 0.835 28 G HN 0.473 nan 8.290 nan 0.000 0.534 29 L N 1.180 122.406 121.223 0.005 0.000 2.386 29 L HA 0.407 4.748 4.340 0.001 0.000 0.271 29 L C -0.320 176.553 176.870 0.006 0.000 0.993 29 L CA -0.740 54.104 54.840 0.007 0.000 0.819 29 L CB 2.219 44.280 42.059 0.003 0.000 1.294 29 L HN 0.688 nan 8.230 nan 0.000 0.414 30 D N 1.403 121.809 120.400 0.009 0.000 2.872 30 D HA -0.167 4.474 4.640 0.001 0.000 0.248 30 D C -1.017 175.290 176.300 0.012 0.000 1.104 30 D CA 0.315 54.320 54.000 0.009 0.000 0.784 30 D CB -0.519 40.284 40.800 0.005 0.000 1.036 30 D HN 0.466 nan 8.370 nan 0.000 0.426 31 c N 2.026 120.637 118.600 0.018 0.000 2.358 31 c HA 0.803 5.374 4.570 0.001 0.000 0.342 31 c C 0.664 174.770 174.090 0.027 0.000 1.234 31 c CA -0.437 55.908 56.329 0.027 0.000 1.969 31 c CB 1.214 43.745 42.510 0.035 0.000 2.346 31 c HN 0.389 nan 8.230 nan 0.000 0.525 32 K N 0.978 121.398 120.400 0.034 0.000 2.495 32 K HA 0.607 4.928 4.320 0.001 0.000 0.268 32 K C -1.474 175.152 176.600 0.043 0.000 1.008 32 K CA -0.693 55.613 56.287 0.031 0.000 0.882 32 K CB 1.440 33.954 32.500 0.024 0.000 1.443 32 K HN 0.343 nan 8.250 nan 0.000 0.447 33 V N 2.862 122.793 119.914 0.030 0.000 2.508 33 V HA 0.142 4.263 4.120 0.001 0.000 0.281 33 V C -2.124 173.986 176.094 0.027 0.000 1.041 33 V CA -1.477 60.838 62.300 0.024 0.000 1.016 33 V CB 0.119 31.943 31.823 0.002 0.000 0.984 33 V HN 0.627 nan 8.190 nan 0.000 0.478 34 P HA -0.061 nan 4.420 nan 0.000 0.263 34 P C 1.068 178.370 177.300 0.004 0.000 1.168 34 P CA 0.601 63.727 63.100 0.043 0.000 0.759 34 P CB 0.481 32.192 31.700 0.019 0.000 0.782 35 S N 2.340 118.048 115.700 0.014 0.000 2.399 35 S HA -0.157 4.314 4.470 0.001 0.000 0.231 35 S C 0.737 175.330 174.600 -0.011 0.000 1.022 35 S CA 0.886 59.088 58.200 0.004 0.000 0.983 35 S CB -0.323 62.884 63.200 0.012 0.000 0.803 35 S HN 0.697 nan 8.310 nan 0.000 0.480 36 Q N -0.062 119.723 119.800 -0.025 0.000 2.683 36 Q HA 0.377 4.718 4.340 0.001 0.000 0.302 36 Q C -1.389 174.541 176.000 -0.116 0.000 1.042 36 Q CA -1.024 54.752 55.803 -0.046 0.000 0.773 36 Q CB 0.416 29.142 28.738 -0.019 0.000 1.508 36 Q HN 0.174 nan 8.270 nan 0.000 0.459 37 N N 0.666 119.271 118.700 -0.157 0.000 2.447 37 N HA 0.165 4.905 4.740 0.001 0.000 0.263 37 N C -0.463 174.669 175.510 -0.630 0.000 1.226 37 N CA 0.321 53.162 53.050 -0.348 0.000 0.906 37 N CB 1.048 39.372 38.487 -0.272 0.000 1.060 37 N HN 0.427 nan 8.380 nan 0.000 0.468 38 V N 1.945 121.440 119.914 -0.698 0.000 2.628 38 V HA 0.442 4.563 4.120 0.001 0.000 0.306 38 V C -0.684 174.961 176.094 -0.748 0.000 1.045 38 V CA -0.403 61.525 62.300 -0.620 0.000 0.905 38 V CB 1.254 32.841 31.823 -0.394 0.000 0.997 38 V HN 0.597 nan 8.190 nan 0.000 0.436 39 Y N 1.769 122.041 120.300 -0.047 0.000 2.452 39 Y HA 0.432 4.983 4.550 0.001 0.000 0.262 39 Y C 0.341 176.232 175.900 -0.014 0.000 1.089 39 Y CA -0.389 57.690 58.100 -0.035 0.000 1.262 39 Y CB 0.624 39.076 38.460 -0.014 0.000 1.236 39 Y HN 0.822 nan 8.280 nan 0.000 0.512 40 D N -2.079 118.404 120.400 0.138 0.000 2.677 40 D HA 0.304 4.945 4.640 0.001 0.000 0.298 40 D C 1.087 177.491 176.300 0.173 0.000 1.250 40 D CA -0.238 53.842 54.000 0.134 0.000 0.888 40 D CB 0.542 41.422 40.800 0.133 0.000 1.397 40 D HN 0.019 nan 8.370 nan 0.000 0.461 41 G N -0.304 108.598 108.800 0.169 0.000 2.434 41 G HA2 -0.198 3.762 3.960 0.001 0.000 0.214 41 G HA3 -0.198 3.762 3.960 0.001 0.000 0.214 41 G C 1.167 176.159 174.900 0.154 0.000 1.202 41 G CA 1.897 47.114 45.100 0.196 0.000 0.788 41 G HN 0.521 nan 8.290 nan 0.000 0.539 42 T N 2.125 116.740 114.554 0.101 0.000 2.594 42 T HA -0.286 4.065 4.350 0.001 0.000 0.266 42 T C 2.091 176.850 174.700 0.099 0.000 1.070 42 T CA 2.103 64.249 62.100 0.078 0.000 1.166 42 T CB -0.632 68.276 68.868 0.067 0.000 0.862 42 T HN 0.636 nan 8.240 nan 0.000 0.436 43 D N 1.053 121.530 120.400 0.129 0.000 2.117 43 D HA -0.128 4.513 4.640 0.001 0.000 0.198 43 D C 2.001 178.405 176.300 0.173 0.000 0.982 43 D CA 0.813 54.892 54.000 0.132 0.000 0.828 43 D CB -0.852 40.036 40.800 0.147 0.000 0.967 43 D HN 0.340 nan 8.370 nan 0.000 0.464 44 F N 2.658 122.608 119.950 0.001 0.000 2.115 44 F HA -0.193 4.335 4.527 0.001 0.000 0.300 44 F C 2.451 178.245 175.800 -0.009 0.000 1.092 44 F CA 1.390 59.380 58.000 -0.017 0.000 1.245 44 F CB -0.570 38.422 39.000 -0.014 0.000 0.995 44 F HN -0.039 nan 8.300 nan 0.000 0.481 45 R N 0.366 120.903 120.500 0.061 0.000 2.061 45 R HA -0.176 4.165 4.340 0.001 0.000 0.230 45 R C 1.923 178.218 176.300 -0.008 0.000 1.140 45 R CA 1.810 57.870 56.100 -0.067 0.000 0.940 45 R CB -0.560 29.707 30.300 -0.055 0.000 0.839 45 R HN 0.197 nan 8.270 nan 0.000 0.429 46 N N 0.441 119.161 118.700 0.032 0.000 2.192 46 N HA -0.138 4.603 4.740 0.001 0.000 0.188 46 N C 1.737 177.271 175.510 0.040 0.000 1.013 46 N CA 1.392 54.461 53.050 0.032 0.000 0.863 46 N CB -0.276 38.236 38.487 0.043 0.000 0.990 46 N HN 0.129 nan 8.380 nan 0.000 0.430 47 V N 0.055 120.010 119.914 0.069 0.000 2.407 47 V HA -0.159 3.961 4.120 0.001 0.000 0.245 47 V C 2.305 178.434 176.094 0.058 0.000 1.041 47 V CA 1.081 63.423 62.300 0.070 0.000 1.040 47 V CB -0.545 31.339 31.823 0.102 0.000 0.671 47 V HN 0.349 nan 8.190 nan 0.000 0.455 48 c N 0.702 119.334 118.600 0.054 0.000 2.446 48 c HA 0.093 4.663 4.570 0.001 0.000 0.279 48 c C 3.032 177.120 174.090 -0.004 0.000 1.366 48 c CA 0.373 56.714 56.329 0.020 0.000 1.763 48 c CB -1.338 41.153 42.510 -0.032 0.000 1.929 48 c HN 0.589 nan 8.230 nan 0.000 0.509 49 A N 0.541 123.355 122.820 -0.010 0.000 2.067 49 A HA -0.151 4.170 4.320 0.001 0.000 0.219 49 A C 2.163 179.747 177.584 -0.000 0.000 1.158 49 A CA 1.196 53.226 52.037 -0.011 0.000 0.661 49 A CB -0.490 18.502 19.000 -0.014 0.000 0.801 49 A HN 0.644 nan 8.150 nan 0.000 0.452 50 K N -0.434 119.971 120.400 0.009 0.000 2.218 50 K HA -0.143 4.177 4.320 0.001 0.000 0.205 50 K C 0.888 177.493 176.600 0.009 0.000 1.046 50 K CA 1.699 57.993 56.287 0.012 0.000 0.933 50 K CB -0.203 32.308 32.500 0.019 0.000 0.728 50 K HN 0.711 nan 8.250 nan 0.000 0.454 51 T N -4.346 110.212 114.554 0.007 0.000 3.442 51 T HA 0.325 4.675 4.350 0.001 0.000 0.295 51 T C 0.839 175.538 174.700 -0.000 0.000 1.007 51 T CA 0.172 62.275 62.100 0.005 0.000 0.962 51 T CB 0.899 69.772 68.868 0.008 0.000 1.187 51 T HN 0.260 nan 8.240 nan 0.000 0.490 52 G N 1.156 109.953 108.800 -0.004 0.000 2.196 52 G HA2 -0.157 3.804 3.960 0.001 0.000 0.268 52 G HA3 -0.157 3.804 3.960 0.001 0.000 0.268 52 G C 0.627 175.517 174.900 -0.017 0.000 0.975 52 G CA 0.155 45.249 45.100 -0.010 0.000 0.648 52 G HN 1.277 nan 8.290 nan 0.000 0.538 53 A N -0.738 122.073 122.820 -0.015 0.000 2.260 53 A HA 0.741 5.062 4.320 0.001 0.000 0.278 53 A C 0.531 178.084 177.584 -0.050 0.000 1.269 53 A CA 0.618 52.641 52.037 -0.024 0.000 0.824 53 A CB 0.341 19.334 19.000 -0.010 0.000 1.238 53 A HN 0.820 nan 8.150 nan 0.000 0.507 54 Q N -0.976 118.779 119.800 -0.076 0.000 2.421 54 Q HA 0.453 4.794 4.340 0.001 0.000 0.280 54 Q C -2.994 172.865 176.000 -0.234 0.000 1.085 54 Q CA -2.161 53.559 55.803 -0.139 0.000 0.807 54 Q CB 1.679 30.348 28.738 -0.116 0.000 1.405 54 Q HN 0.461 nan 8.270 nan 0.000 0.419 55 P HA 0.282 nan 4.420 nan 0.000 0.279 55 P C -0.743 176.211 177.300 -0.576 0.000 1.318 55 P CA 0.078 62.579 63.100 -0.999 0.000 0.819 55 P CB 0.400 31.127 31.700 -1.622 0.000 0.927 56 L N 3.709 124.804 121.223 -0.214 0.000 2.362 56 L HA 0.461 4.802 4.340 0.001 0.000 0.271 56 L C -0.029 176.955 176.870 0.191 0.000 1.002 56 L CA -0.964 53.868 54.840 -0.013 0.000 0.818 56 L CB 2.313 44.373 42.059 0.001 0.000 1.298 56 L HN 0.275 nan 8.230 nan 0.000 0.420 57 c N 1.849 120.554 118.600 0.175 0.000 2.281 57 c HA 0.459 5.030 4.570 0.001 0.000 0.336 57 c C 0.490 174.722 174.090 0.236 0.000 1.217 57 c CA -0.760 55.701 56.329 0.221 0.000 1.730 57 c CB -0.580 42.056 42.510 0.210 0.000 2.338 57 c HN 0.727 nan 8.230 nan 0.000 0.521 58 c N 2.222 120.952 118.600 0.215 0.000 2.486 58 c HA 0.491 5.062 4.570 0.001 0.000 0.348 58 c C 1.692 175.875 174.090 0.156 0.000 1.203 58 c CA -0.622 55.837 56.329 0.218 0.000 1.911 58 c CB 1.436 44.026 42.510 0.134 0.000 2.340 58 c HN 0.795 nan 8.230 nan 0.000 0.511 59 V N -0.902 119.072 119.914 0.101 0.000 3.623 59 V HA 0.391 4.512 4.120 0.001 0.000 0.271 59 V C 0.594 176.667 176.094 -0.035 0.000 1.248 59 V CA 0.878 63.139 62.300 -0.064 0.000 1.156 59 V CB -1.163 30.580 31.823 -0.134 0.000 0.870 59 V HN 0.911 nan 8.190 nan 0.000 0.453 60 A N 1.030 123.856 122.820 0.010 0.000 2.393 60 A HA 0.843 5.163 4.320 0.001 0.000 0.306 60 A C -1.945 175.646 177.584 0.012 0.000 1.050 60 A CA -1.479 50.560 52.037 0.003 0.000 0.724 60 A CB 1.582 20.586 19.000 0.008 0.000 1.248 60 A HN 0.115 nan 8.150 nan 0.000 0.424 61 P HA 0.024 nan 4.420 nan 0.000 0.231 61 P C 0.563 177.864 177.300 0.002 0.000 1.168 61 P CA 1.060 64.159 63.100 -0.001 0.000 0.779 61 P CB -0.098 31.596 31.700 -0.011 0.000 0.844 62 V N -2.414 117.503 119.914 0.005 0.000 2.769 62 V HA 0.828 4.949 4.120 0.001 0.000 0.312 62 V C 0.024 176.126 176.094 0.013 0.000 1.058 62 V CA -1.292 61.012 62.300 0.006 0.000 0.952 62 V CB 1.323 33.148 31.823 0.002 0.000 1.019 62 V HN 0.129 nan 8.190 nan 0.000 0.445 63 A N 2.551 125.379 122.820 0.013 0.000 2.577 63 A HA 0.605 4.926 4.320 0.001 0.000 0.233 63 A C 0.778 178.371 177.584 0.015 0.000 1.076 63 A CA 0.830 52.876 52.037 0.016 0.000 0.767 63 A CB -0.598 18.410 19.000 0.013 0.000 1.017 63 A HN 2.572 nan 8.150 nan 0.000 0.511 64 G N -0.959 107.851 108.800 0.017 0.000 2.451 64 G HA2 0.453 4.413 3.960 0.001 0.000 0.292 64 G HA3 0.453 4.413 3.960 0.001 0.000 0.292 64 G C -0.019 174.891 174.900 0.016 0.000 1.427 64 G CA 0.215 45.325 45.100 0.016 0.000 0.792 64 G HN 1.013 nan 8.290 nan 0.000 0.498 65 Q N -0.817 118.992 119.800 0.014 0.000 2.123 65 Q HA 0.543 4.884 4.340 0.001 0.000 0.196 65 Q C 0.915 176.923 176.000 0.014 0.000 0.958 65 Q CA 1.276 57.087 55.803 0.012 0.000 0.841 65 Q CB 0.433 29.177 28.738 0.009 0.000 0.915 65 Q HN 1.202 nan 8.270 nan 0.000 0.455 66 A N 1.105 123.935 122.820 0.017 0.000 2.381 66 A HA 0.690 5.011 4.320 0.001 0.000 0.299 66 A C -1.382 176.219 177.584 0.029 0.000 1.049 66 A CA -0.830 51.219 52.037 0.021 0.000 0.715 66 A CB 1.244 20.254 19.000 0.018 0.000 1.222 66 A HN 0.297 nan 8.150 nan 0.000 0.428 67 L N 2.175 123.422 121.223 0.039 0.000 2.422 67 L HA 0.487 4.827 4.340 0.001 0.000 0.264 67 L C -0.296 176.622 176.870 0.081 0.000 0.984 67 L CA -0.730 54.142 54.840 0.055 0.000 0.819 67 L CB 2.035 44.129 42.059 0.057 0.000 1.330 67 L HN 0.693 nan 8.230 nan 0.000 0.410 68 L N 2.285 123.573 121.223 0.109 0.000 2.584 68 L HA 0.129 4.470 4.340 0.001 0.000 0.272 68 L C -0.965 176.063 176.870 0.263 0.000 1.195 68 L CA 0.664 55.617 54.840 0.189 0.000 0.920 68 L CB -0.049 42.163 42.059 0.255 0.000 1.173 68 L HN 0.751 nan 8.230 nan 0.000 0.489 69 c N 3.740 122.437 118.600 0.162 0.000 3.239 69 c HA 0.572 5.143 4.570 0.001 0.000 0.317 69 c C -0.463 173.565 174.090 -0.102 0.000 1.310 69 c CA -0.876 55.510 56.329 0.096 0.000 1.371 69 c CB 2.234 44.787 42.510 0.071 0.000 1.714 69 c HN 0.728 nan 8.230 nan 0.000 0.473 70 Q N -0.048 119.658 119.800 -0.158 0.000 2.565 70 Q HA 0.458 4.799 4.340 0.001 0.000 0.294 70 Q C -0.841 175.083 176.000 -0.126 0.000 1.005 70 Q CA -0.369 55.295 55.803 -0.232 0.000 0.771 70 Q CB 2.491 30.951 28.738 -0.464 0.000 1.486 70 Q HN 0.811 nan 8.270 nan 0.000 0.422 71 T N 1.014 115.500 114.554 -0.114 0.000 2.903 71 T HA 0.261 4.612 4.350 0.001 0.000 0.314 71 T C -0.186 174.482 174.700 -0.053 0.000 1.078 71 T CA 0.013 62.062 62.100 -0.086 0.000 1.114 71 T CB 0.410 69.230 68.868 -0.080 0.000 0.987 71 T HN 0.548 nan 8.240 nan 0.000 0.548 72 A N 3.099 125.884 122.820 -0.059 0.000 2.362 72 A HA 0.492 4.813 4.320 0.001 0.000 0.276 72 A C 0.396 177.986 177.584 0.010 0.000 1.153 72 A CA -0.625 51.417 52.037 0.009 0.000 0.813 72 A CB 0.103 19.058 19.000 -0.076 0.000 1.081 72 A HN 0.717 nan 8.150 nan 0.000 0.507 73 V N 2.548 122.496 119.914 0.057 0.000 2.788 73 V HA 0.255 4.376 4.120 0.001 0.000 0.307 73 V C 1.769 177.895 176.094 0.053 0.000 1.069 73 V CA 1.570 63.897 62.300 0.045 0.000 1.173 73 V CB 0.487 32.344 31.823 0.057 0.000 0.925 73 V HN 1.794 nan 8.190 nan 0.000 0.492 74 G N 3.403 112.221 108.800 0.031 0.000 2.420 74 G HA2 -0.165 3.796 3.960 0.001 0.000 0.305 74 G HA3 -0.165 3.796 3.960 0.001 0.000 0.305 74 G C 0.403 175.324 174.900 0.035 0.000 0.971 74 G CA 0.671 45.790 45.100 0.031 0.000 0.843 74 G HN 1.454 nan 8.290 nan 0.000 0.512 75 A N 0.000 122.829 122.820 0.014 0.000 0.000 75 A HA 0.000 4.321 4.320 0.001 0.000 0.000 75 A CA 0.000 52.033 52.037 -0.006 0.000 0.000 75 A CB 0.000 18.947 19.000 -0.088 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000