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_B DATA FIRST_RESID 7 DATA SEQUENCE VcPPGLFSNP QccATQVLGL IGLDcKVPSQ NVYDGTDFRN VcAKTGAQPL DATA SEQUENCE ccVAPVAGQA LLcQTAVGA 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 7 V HA 0.000 nan 4.120 nan 0.000 0.000 7 V C 0.000 176.202 176.094 0.180 0.000 0.000 7 V CA 0.000 62.384 62.300 0.140 0.000 0.000 7 V CB 0.000 31.945 31.823 0.203 0.000 0.000 8 c N 2.687 121.371 118.600 0.141 0.000 2.369 8 c HA 0.692 5.262 4.570 -0.001 0.000 0.322 8 c C -2.050 172.103 174.090 0.105 0.000 1.258 8 c CA -1.243 55.171 56.329 0.142 0.000 1.487 8 c CB 1.953 44.559 42.510 0.162 0.000 2.165 8 c HN 0.327 nan 8.230 nan 0.000 0.483 9 P HA 0.167 nan 4.420 nan 0.000 0.269 9 P C -2.620 174.729 177.300 0.082 0.000 1.211 9 P CA -0.703 62.445 63.100 0.081 0.000 0.781 9 P CB -0.300 31.446 31.700 0.077 0.000 0.877 10 P HA 0.362 nan 4.420 nan 0.000 0.271 10 P C 0.327 177.668 177.300 0.069 0.000 1.216 10 P CA 0.652 63.785 63.100 0.056 0.000 0.771 10 P CB 0.402 32.127 31.700 0.042 0.000 0.864 11 G N 1.018 109.856 108.800 0.063 0.000 2.302 11 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.276 11 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.276 11 G C 0.042 174.970 174.900 0.046 0.000 1.316 11 G CA -0.462 44.681 45.100 0.072 0.000 0.988 11 G HN 0.315 nan 8.290 nan 0.000 0.479 12 L N -0.755 120.494 121.223 0.043 0.000 2.201 12 L HA 0.349 4.688 4.340 -0.001 0.000 0.212 12 L C 1.786 178.461 176.870 -0.325 0.000 1.105 12 L CA 1.622 56.372 54.840 -0.150 0.000 0.775 12 L CB -0.574 41.355 42.059 -0.216 0.000 0.913 12 L HN 0.273 nan 8.230 nan 0.000 0.440 13 F N 0.145 120.103 119.950 0.013 0.000 2.987 13 F HA 0.218 4.745 4.527 0.001 0.000 0.302 13 F C 1.662 177.477 175.800 0.026 0.000 1.221 13 F CA -0.163 57.846 58.000 0.016 0.000 1.307 13 F CB -0.523 38.484 39.000 0.010 0.000 1.108 13 F HN 0.052 nan 8.300 nan 0.000 0.521 14 S N -1.993 113.773 115.700 0.110 0.000 2.501 14 S HA 0.024 4.493 4.470 -0.001 0.000 0.220 14 S C 0.583 175.234 174.600 0.085 0.000 0.997 14 S CA -0.259 57.998 58.200 0.095 0.000 0.919 14 S CB -0.323 62.913 63.200 0.059 0.000 0.778 14 S HN 0.316 nan 8.310 nan 0.000 0.523 15 N N 4.563 123.300 118.700 0.060 0.000 2.416 15 N HA 0.189 4.928 4.740 -0.001 0.000 0.271 15 N C -2.834 172.739 175.510 0.105 0.000 1.245 15 N CA -0.647 52.438 53.050 0.059 0.000 0.940 15 N CB 0.388 38.887 38.487 0.021 0.000 1.175 15 N HN 0.323 nan 8.380 nan 0.000 0.483 16 P HA 0.134 nan 4.420 nan 0.000 0.272 16 P C -0.433 176.980 177.300 0.187 0.000 1.240 16 P CA -0.004 63.224 63.100 0.213 0.000 0.791 16 P CB 0.899 32.722 31.700 0.206 0.000 0.978 17 Q N -0.064 119.891 119.800 0.257 0.000 2.430 17 Q HA 0.197 4.536 4.340 -0.001 0.000 0.253 17 Q C -1.498 174.620 176.000 0.196 0.000 0.945 17 Q CA -0.175 55.732 55.803 0.173 0.000 0.964 17 Q CB 1.437 30.234 28.738 0.099 0.000 1.460 17 Q HN 0.436 nan 8.270 nan 0.000 0.428 18 c N 2.228 120.941 118.600 0.188 0.000 2.394 18 c HA 0.712 5.282 4.570 -0.001 0.000 0.362 18 c C 0.484 174.617 174.090 0.072 0.000 1.268 18 c CA -0.312 56.109 56.329 0.154 0.000 1.828 18 c CB -0.828 41.775 42.510 0.154 0.000 2.442 18 c HN 0.671 nan 8.230 nan 0.000 0.549 19 c N 2.078 120.700 118.600 0.038 0.000 2.712 19 c HA 0.647 5.216 4.570 -0.001 0.000 0.308 19 c C 1.609 175.705 174.090 0.009 0.000 1.201 19 c CA -0.496 55.845 56.329 0.020 0.000 1.554 19 c CB 0.993 43.510 42.510 0.011 0.000 2.117 19 c HN 1.051 nan 8.230 nan 0.000 0.480 20 A N 2.041 124.867 122.820 0.009 0.000 1.884 20 A HA 0.059 4.379 4.320 -0.001 0.000 0.219 20 A C 1.060 178.643 177.584 -0.003 0.000 1.197 20 A CA 2.656 54.696 52.037 0.004 0.000 0.637 20 A CB -0.738 18.265 19.000 0.005 0.000 0.827 20 A HN 1.173 nan 8.150 nan 0.000 0.450 21 T N -4.589 109.961 114.554 -0.006 0.000 2.816 21 T HA 0.571 4.920 4.350 -0.001 0.000 0.299 21 T C -0.932 173.759 174.700 -0.015 0.000 1.230 21 T CA -0.763 61.329 62.100 -0.012 0.000 1.007 21 T CB 1.713 70.576 68.868 -0.008 0.000 1.289 21 T HN 0.284 nan 8.240 nan 0.000 0.508 22 Q N 0.862 120.650 119.800 -0.020 0.000 2.312 22 Q HA 0.639 4.978 4.340 -0.001 0.000 0.263 22 Q C -1.024 174.968 176.000 -0.014 0.000 0.995 22 Q CA -0.939 54.852 55.803 -0.019 0.000 0.853 22 Q CB 1.897 30.616 28.738 -0.032 0.000 1.300 22 Q HN 0.788 nan 8.270 nan 0.000 0.448 23 V N 1.427 121.337 119.914 -0.007 0.000 2.555 23 V HA 0.496 4.615 4.120 -0.001 0.000 0.302 23 V C 0.301 176.391 176.094 -0.006 0.000 1.038 23 V CA -0.765 61.531 62.300 -0.006 0.000 0.887 23 V CB 1.336 33.158 31.823 -0.002 0.000 0.991 23 V HN 1.028 nan 8.190 nan 0.000 0.434 24 L N 2.610 123.827 121.223 -0.009 0.000 4.696 24 L HA -0.115 4.225 4.340 -0.001 0.000 0.425 24 L C 1.567 178.429 176.870 -0.013 0.000 1.115 24 L CA 1.281 56.116 54.840 -0.008 0.000 0.996 24 L CB -1.812 40.245 42.059 -0.003 0.000 2.077 24 L HN 1.810 nan 8.230 nan 0.000 0.792 25 G N -0.435 108.354 108.800 -0.019 0.000 2.175 25 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 25 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 25 G C 0.563 175.443 174.900 -0.033 0.000 0.982 25 G CA 0.550 45.632 45.100 -0.029 0.000 0.641 25 G HN 1.161 nan 8.290 nan 0.000 0.527 26 L N -3.509 117.705 121.223 -0.015 0.000 4.462 26 L HA 0.551 4.890 4.340 -0.001 0.000 0.441 26 L C -0.161 176.729 176.870 0.033 0.000 1.051 26 L CA -0.638 54.198 54.840 -0.005 0.000 1.640 26 L CB 0.078 42.136 42.059 -0.002 0.000 1.727 26 L HN -0.015 nan 8.230 nan 0.000 0.627 27 I N 2.378 122.962 120.570 0.024 0.000 2.412 27 I HA 0.672 4.841 4.170 -0.001 0.000 0.296 27 I C 0.481 176.611 176.117 0.023 0.000 0.987 27 I CA -0.320 61.001 61.300 0.034 0.000 1.180 27 I CB 1.423 39.438 38.000 0.026 0.000 1.340 27 I HN 0.130 nan 8.210 nan 0.000 0.455 28 G N 6.338 115.156 108.800 0.030 0.000 2.379 28 G HA2 0.707 4.666 3.960 -0.001 0.000 0.327 28 G HA3 0.707 4.666 3.960 -0.001 0.000 0.327 28 G C -0.848 174.061 174.900 0.015 0.000 1.145 28 G CA -0.464 44.646 45.100 0.018 0.000 0.905 28 G HN 0.456 nan 8.290 nan 0.000 0.466 29 L N 1.341 122.570 121.223 0.009 0.000 2.342 29 L HA 0.473 4.813 4.340 -0.001 0.000 0.271 29 L C -0.531 176.345 176.870 0.010 0.000 1.008 29 L CA -1.028 53.818 54.840 0.009 0.000 0.818 29 L CB 1.979 44.041 42.059 0.006 0.000 1.296 29 L HN 0.423 nan 8.230 nan 0.000 0.427 30 D N 0.486 120.892 120.400 0.011 0.000 2.746 30 D HA -0.163 4.476 4.640 -0.001 0.000 0.241 30 D C -0.727 175.583 176.300 0.017 0.000 1.140 30 D CA 0.508 54.516 54.000 0.012 0.000 0.707 30 D CB -1.027 39.778 40.800 0.009 0.000 1.034 30 D HN 0.409 nan 8.370 nan 0.000 0.423 31 c N 1.097 119.709 118.600 0.020 0.000 2.388 31 c HA 0.656 5.226 4.570 -0.001 0.000 0.362 31 c C 0.870 174.978 174.090 0.030 0.000 1.266 31 c CA -0.231 56.115 56.329 0.028 0.000 2.028 31 c CB 0.565 43.093 42.510 0.031 0.000 2.440 31 c HN 0.239 nan 8.230 nan 0.000 0.547 32 K N 1.412 121.836 120.400 0.040 0.000 2.562 32 K HA 0.453 4.772 4.320 -0.001 0.000 0.267 32 K C -0.566 176.066 176.600 0.054 0.000 0.938 32 K CA -0.614 55.695 56.287 0.038 0.000 0.840 32 K CB 1.570 34.086 32.500 0.027 0.000 1.390 32 K HN 0.565 nan 8.250 nan 0.000 0.428 33 V N 0.731 120.672 119.914 0.045 0.000 3.332 33 V HA 0.220 4.339 4.120 -0.001 0.000 0.305 33 V C -2.345 173.769 176.094 0.033 0.000 1.114 33 V CA -0.587 61.740 62.300 0.046 0.000 1.194 33 V CB -0.044 31.792 31.823 0.022 0.000 1.027 33 V HN 0.573 nan 8.190 nan 0.000 0.492 34 P HA 0.304 nan 4.420 nan 0.000 0.275 34 P C 0.143 177.429 177.300 -0.023 0.000 1.228 34 P CA -0.051 63.043 63.100 -0.009 0.000 0.786 34 P CB 0.885 32.534 31.700 -0.085 0.000 0.927 35 S N 0.269 115.960 115.700 -0.015 0.000 2.603 35 S HA 0.041 4.510 4.470 -0.001 0.000 0.220 35 S C 0.418 175.000 174.600 -0.030 0.000 0.967 35 S CA 0.309 58.499 58.200 -0.016 0.000 0.920 35 S CB -0.378 62.818 63.200 -0.006 0.000 0.773 35 S HN 0.513 nan 8.310 nan 0.000 0.529 36 Q N 0.482 120.251 119.800 -0.053 0.000 2.472 36 Q HA 0.298 4.637 4.340 -0.001 0.000 0.281 36 Q C -1.511 174.406 176.000 -0.140 0.000 0.997 36 Q CA -0.773 54.983 55.803 -0.078 0.000 0.828 36 Q CB 1.245 29.941 28.738 -0.069 0.000 1.443 36 Q HN 0.059 nan 8.270 nan 0.000 0.390 37 N N 0.954 119.553 118.700 -0.168 0.000 2.518 37 N HA 0.446 5.186 4.740 -0.001 0.000 0.283 37 N C -1.044 174.155 175.510 -0.518 0.000 1.119 37 N CA -0.030 52.864 53.050 -0.260 0.000 0.983 37 N CB 1.717 40.130 38.487 -0.122 0.000 1.139 37 N HN 0.401 nan 8.380 nan 0.000 0.465 38 V N 0.816 120.341 119.914 -0.648 0.000 2.524 38 V HA 0.435 4.554 4.120 -0.001 0.000 0.297 38 V C -0.754 175.012 176.094 -0.548 0.000 1.035 38 V CA -0.572 61.332 62.300 -0.660 0.000 0.867 38 V CB 0.999 32.471 31.823 -0.584 0.000 1.004 38 V HN 0.521 nan 8.190 nan 0.000 0.426 39 Y N 2.871 123.127 120.300 -0.073 0.000 2.507 39 Y HA 0.375 4.924 4.550 -0.001 0.000 0.263 39 Y C 1.009 176.902 175.900 -0.013 0.000 1.093 39 Y CA -0.372 57.701 58.100 -0.045 0.000 1.285 39 Y CB 0.248 38.692 38.460 -0.026 0.000 1.115 39 Y HN 0.843 nan 8.280 nan 0.000 0.533 40 D N -1.594 118.861 120.400 0.091 0.000 2.493 40 D HA 0.291 4.930 4.640 -0.001 0.000 0.239 40 D C 1.151 177.522 176.300 0.119 0.000 1.049 40 D CA -0.521 53.541 54.000 0.102 0.000 1.008 40 D CB 1.598 42.456 40.800 0.097 0.000 1.398 40 D HN 0.066 nan 8.370 nan 0.000 0.513 41 G N -0.883 108.008 108.800 0.151 0.000 2.650 41 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.214 41 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.214 41 G C 1.144 176.120 174.900 0.127 0.000 1.136 41 G CA 1.156 46.370 45.100 0.190 0.000 0.789 41 G HN 0.619 nan 8.290 nan 0.000 0.536 42 T N -1.724 112.881 114.554 0.085 0.000 3.035 42 T HA 0.040 4.389 4.350 -0.001 0.000 0.259 42 T C 1.673 176.403 174.700 0.050 0.000 1.078 42 T CA 1.011 63.146 62.100 0.057 0.000 1.132 42 T CB 0.214 69.107 68.868 0.041 0.000 0.900 42 T HN 0.122 nan 8.240 nan 0.000 0.480 43 D N 0.149 120.573 120.400 0.040 0.000 2.162 43 D HA 0.102 4.741 4.640 -0.001 0.000 0.203 43 D C 1.453 177.759 176.300 0.010 0.000 0.967 43 D CA 0.079 54.064 54.000 -0.024 0.000 0.840 43 D CB -0.243 40.477 40.800 -0.133 0.000 0.972 43 D HN 0.153 nan 8.370 nan 0.000 0.482 44 F N 1.665 121.577 119.950 -0.063 0.000 1.993 44 F HA -0.124 4.402 4.527 -0.002 0.000 0.297 44 F C 2.547 178.323 175.800 -0.039 0.000 1.177 44 F CA 1.633 59.603 58.000 -0.050 0.000 1.182 44 F CB -0.896 38.088 39.000 -0.027 0.000 0.958 44 F HN -0.182 nan 8.300 nan 0.000 0.496 45 R N 0.476 121.122 120.500 0.244 0.000 2.224 45 R HA -0.309 4.030 4.340 -0.001 0.000 0.251 45 R C 2.195 178.542 176.300 0.079 0.000 1.123 45 R CA 2.470 58.622 56.100 0.088 0.000 0.944 45 R CB -0.818 29.505 30.300 0.039 0.000 0.910 45 R HN 0.485 nan 8.270 nan 0.000 0.440 46 N N -0.851 117.888 118.700 0.065 0.000 1.997 46 N HA -0.198 4.542 4.740 -0.001 0.000 0.198 46 N C 1.811 177.342 175.510 0.035 0.000 1.070 46 N CA 1.961 55.033 53.050 0.036 0.000 0.864 46 N CB -0.281 38.215 38.487 0.016 0.000 1.066 46 N HN 0.044 nan 8.380 nan 0.000 0.425 47 V N 1.608 121.534 119.914 0.021 0.000 2.282 47 V HA -0.326 3.794 4.120 -0.001 0.000 0.249 47 V C 2.540 178.648 176.094 0.023 0.000 1.057 47 V CA 1.556 63.849 62.300 -0.012 0.000 1.032 47 V CB -0.521 31.250 31.823 -0.087 0.000 0.645 47 V HN 0.531 nan 8.190 nan 0.000 0.447 48 c N 0.095 118.751 118.600 0.093 0.000 2.455 48 c HA 0.048 4.618 4.570 -0.001 0.000 0.281 48 c C 2.183 176.306 174.090 0.056 0.000 1.237 48 c CA 0.085 56.473 56.329 0.097 0.000 1.726 48 c CB -1.389 41.224 42.510 0.172 0.000 2.068 48 c HN 0.556 nan 8.230 nan 0.000 0.466 49 A N 1.469 124.322 122.820 0.054 0.000 3.076 49 A HA 0.167 4.486 4.320 -0.001 0.000 0.269 49 A C 1.248 178.844 177.584 0.019 0.000 1.916 49 A CA 0.429 52.483 52.037 0.029 0.000 1.492 49 A CB -0.594 18.418 19.000 0.020 0.000 1.000 49 A HN 0.867 nan 8.150 nan 0.000 0.615 50 K N -0.880 119.530 120.400 0.016 0.000 2.286 50 K HA 0.052 4.371 4.320 -0.001 0.000 0.203 50 K C 1.488 178.093 176.600 0.008 0.000 1.078 50 K CA 0.979 57.272 56.287 0.009 0.000 0.957 50 K CB -0.330 32.173 32.500 0.005 0.000 1.018 50 K HN 0.202 nan 8.250 nan 0.000 0.484 51 T N -0.827 113.734 114.554 0.012 0.000 3.129 51 T HA 0.210 4.559 4.350 -0.001 0.000 0.251 51 T C 1.331 176.038 174.700 0.012 0.000 1.117 51 T CA 0.680 62.787 62.100 0.011 0.000 1.034 51 T CB -0.503 68.373 68.868 0.013 0.000 0.968 51 T HN 0.605 nan 8.240 nan 0.000 0.526 52 G N 0.824 109.631 108.800 0.012 0.000 2.205 52 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.261 52 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.261 52 G C 0.445 175.352 174.900 0.013 0.000 0.980 52 G CA 0.084 45.191 45.100 0.010 0.000 0.632 52 G HN 1.206 nan 8.290 nan 0.000 0.533 53 A N -0.593 122.240 122.820 0.022 0.000 2.555 53 A HA 0.513 4.832 4.320 -0.001 0.000 0.233 53 A C 0.491 178.094 177.584 0.031 0.000 1.060 53 A CA 1.197 53.253 52.037 0.031 0.000 0.759 53 A CB 0.334 19.362 19.000 0.047 0.000 0.995 53 A HN 0.611 nan 8.150 nan 0.000 0.506 54 Q N 0.838 120.647 119.800 0.014 0.000 2.309 54 Q HA 0.493 4.832 4.340 -0.001 0.000 0.264 54 Q C -2.575 173.363 176.000 -0.103 0.000 1.008 54 Q CA -2.257 53.523 55.803 -0.039 0.000 0.853 54 Q CB 1.905 30.610 28.738 -0.054 0.000 1.314 54 Q HN 0.492 nan 8.270 nan 0.000 0.448 55 P HA 0.119 nan 4.420 nan 0.000 0.271 55 P C -0.945 175.845 177.300 -0.850 0.000 1.380 55 P CA 0.383 62.866 63.100 -1.029 0.000 0.992 55 P CB 0.079 31.189 31.700 -0.982 0.000 1.230 56 L N 3.188 124.091 121.223 -0.533 0.000 2.350 56 L HA 0.559 4.898 4.340 -0.001 0.000 0.260 56 L C -0.214 176.623 176.870 -0.055 0.000 1.015 56 L CA -0.981 53.714 54.840 -0.242 0.000 0.821 56 L CB 2.440 44.446 42.059 -0.089 0.000 1.370 56 L HN 0.221 nan 8.230 nan 0.000 0.416 57 c N 1.084 119.694 118.600 0.017 0.000 2.298 57 c HA 0.651 5.220 4.570 -0.001 0.000 0.323 57 c C -0.055 174.176 174.090 0.235 0.000 1.284 57 c CA -0.752 55.659 56.329 0.137 0.000 1.577 57 c CB 0.219 42.810 42.510 0.136 0.000 2.249 57 c HN 0.733 nan 8.230 nan 0.000 0.497 58 c N 3.044 121.767 118.600 0.205 0.000 2.563 58 c HA 0.680 5.249 4.570 -0.001 0.000 0.314 58 c C 0.556 174.622 174.090 -0.040 0.000 1.199 58 c CA -0.787 55.650 56.329 0.181 0.000 1.564 58 c CB 0.736 43.301 42.510 0.090 0.000 2.173 58 c HN 0.874 nan 8.230 nan 0.000 0.485 59 V N 0.968 120.661 119.914 -0.368 0.000 3.625 59 V HA 0.466 4.585 4.120 -0.001 0.000 0.302 59 V C 0.810 176.773 176.094 -0.220 0.000 1.112 59 V CA -0.105 61.876 62.300 -0.532 0.000 1.173 59 V CB -0.305 31.099 31.823 -0.699 0.000 1.096 59 V HN 1.238 nan 8.190 nan 0.000 0.486 60 A N 2.132 124.839 122.820 -0.189 0.000 2.522 60 A HA 0.481 4.801 4.320 -0.001 0.000 0.256 60 A C -1.784 175.753 177.584 -0.079 0.000 1.086 60 A CA -0.899 51.077 52.037 -0.103 0.000 0.763 60 A CB -1.178 17.770 19.000 -0.086 0.000 1.024 60 A HN 0.888 nan 8.150 nan 0.000 0.502 61 P HA 0.193 nan 4.420 nan 0.000 0.263 61 P C -0.721 176.561 177.300 -0.029 0.000 1.195 61 P CA 0.200 63.281 63.100 -0.032 0.000 0.762 61 P CB 0.652 32.342 31.700 -0.017 0.000 0.799 62 V N 3.467 123.366 119.914 -0.025 0.000 2.276 62 V HA 0.396 4.516 4.120 -0.001 0.000 0.268 62 V C 0.433 176.520 176.094 -0.013 0.000 1.032 62 V CA -1.155 61.133 62.300 -0.021 0.000 0.810 62 V CB 0.528 32.337 31.823 -0.024 0.000 1.060 62 V HN 0.785 nan 8.190 nan 0.000 0.446 63 A N 3.367 126.181 122.820 -0.010 0.000 2.552 63 A HA 0.250 4.569 4.320 -0.001 0.000 0.275 63 A C 1.820 179.402 177.584 -0.004 0.000 0.917 63 A CA 1.495 53.529 52.037 -0.006 0.000 1.021 63 A CB -0.611 18.386 19.000 -0.005 0.000 0.774 63 A HN 2.304 nan 8.150 nan 0.000 0.426 64 G N 1.010 109.809 108.800 -0.002 0.000 2.284 64 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.261 64 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.261 64 G C 0.380 175.280 174.900 -0.001 0.000 0.997 64 G CA 1.183 46.282 45.100 -0.001 0.000 0.621 64 G HN 1.837 nan 8.290 nan 0.000 0.534 65 Q N 0.731 120.530 119.800 -0.002 0.000 2.256 65 Q HA 0.738 5.077 4.340 -0.001 0.000 0.257 65 Q C 0.458 176.458 176.000 0.001 0.000 0.936 65 Q CA -0.136 55.666 55.803 -0.001 0.000 0.903 65 Q CB 1.414 30.149 28.738 -0.005 0.000 1.263 65 Q HN 1.214 nan 8.270 nan 0.000 0.440 66 A N 3.600 126.423 122.820 0.006 0.000 2.567 66 A HA 0.105 4.424 4.320 -0.001 0.000 0.240 66 A C -0.426 177.166 177.584 0.014 0.000 1.053 66 A CA -0.210 51.834 52.037 0.012 0.000 0.755 66 A CB -0.059 18.950 19.000 0.016 0.000 0.978 66 A HN 0.744 nan 8.150 nan 0.000 0.507 67 L N 4.735 125.968 121.223 0.018 0.000 2.283 67 L HA 0.277 4.617 4.340 -0.001 0.000 0.287 67 L C -0.099 176.804 176.870 0.056 0.000 1.073 67 L CA -0.212 54.640 54.840 0.020 0.000 0.822 67 L CB 0.238 42.308 42.059 0.018 0.000 1.186 67 L HN 0.595 nan 8.230 nan 0.000 0.436 68 L N 5.061 126.331 121.223 0.078 0.000 2.453 68 L HA 0.159 4.498 4.340 -0.001 0.000 0.272 68 L C -0.458 176.624 176.870 0.354 0.000 1.182 68 L CA 0.174 55.149 54.840 0.225 0.000 0.858 68 L CB 0.494 42.758 42.059 0.342 0.000 1.120 68 L HN 0.750 nan 8.230 nan 0.000 0.474 69 c N 3.245 122.027 118.600 0.303 0.000 2.701 69 c HA 0.389 4.959 4.570 -0.001 0.000 0.336 69 c C 0.015 174.135 174.090 0.051 0.000 1.123 69 c CA -0.947 55.513 56.329 0.219 0.000 1.326 69 c CB 2.059 44.627 42.510 0.096 0.000 1.833 69 c HN 0.728 nan 8.230 nan 0.000 0.473 70 Q N 1.301 121.090 119.800 -0.017 0.000 2.245 70 Q HA 0.530 4.869 4.340 -0.001 0.000 0.256 70 Q C 0.199 176.134 176.000 -0.108 0.000 0.942 70 Q CA -0.136 55.577 55.803 -0.149 0.000 0.896 70 Q CB 1.707 30.285 28.738 -0.267 0.000 1.272 70 Q HN 0.849 nan 8.270 nan 0.000 0.442 71 T N -0.550 113.931 114.554 -0.122 0.000 2.946 71 T HA 0.257 4.606 4.350 -0.001 0.000 0.311 71 T C 0.287 174.893 174.700 -0.156 0.000 1.063 71 T CA -0.598 61.418 62.100 -0.140 0.000 1.139 71 T CB 0.609 69.408 68.868 -0.115 0.000 0.994 71 T HN 0.621 nan 8.240 nan 0.000 0.547 72 A N 3.154 125.822 122.820 -0.253 0.000 2.520 72 A HA 0.427 4.746 4.320 -0.001 0.000 0.245 72 A C 0.942 178.470 177.584 -0.094 0.000 1.072 72 A CA -0.700 51.197 52.037 -0.233 0.000 0.761 72 A CB -0.392 18.272 19.000 -0.559 0.000 1.004 72 A HN 1.482 nan 8.150 nan 0.000 0.499 73 V N 1.404 121.305 119.914 -0.021 0.000 2.382 73 V HA 0.527 4.646 4.120 -0.001 0.000 0.250 73 V C 0.793 176.904 176.094 0.029 0.000 1.069 73 V CA 0.359 62.661 62.300 0.002 0.000 1.130 73 V CB -1.180 30.655 31.823 0.019 0.000 1.165 73 V HN 1.949 nan 8.190 nan 0.000 0.483 74 G N 2.778 111.585 108.800 0.012 0.000 2.372 74 G HA2 0.511 4.471 3.960 -0.001 0.000 0.207 74 G HA3 0.511 4.471 3.960 -0.001 0.000 0.207 74 G C -0.189 174.721 174.900 0.017 0.000 1.473 74 G CA -0.251 44.866 45.100 0.027 0.000 1.183 74 G HN 1.370 nan 8.290 nan 0.000 0.607 75 A N 0.000 122.821 122.820 0.001 0.000 2.254 75 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 75 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 75 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486