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 2avo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALIDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.878 120.685 119.800 0.013 0.000 2.353 2 Q HA 0.760 5.099 4.340 -0.002 0.000 0.268 2 Q C -1.447 174.563 176.000 0.016 0.000 1.045 2 Q CA -0.681 55.129 55.803 0.010 0.000 0.811 2 Q CB 1.383 30.131 28.738 0.017 0.000 1.305 2 Q HN 0.404 nan 8.270 nan 0.000 0.447 3 I N 3.221 123.796 120.570 0.009 0.000 2.418 3 I HA 0.305 4.474 4.170 -0.002 0.000 0.287 3 I C 0.350 176.469 176.117 0.004 0.000 1.008 3 I CA -0.827 60.481 61.300 0.014 0.000 1.104 3 I CB 1.954 39.958 38.000 0.006 0.000 1.264 3 I HN 0.710 nan 8.210 nan 0.000 0.438 4 T N 3.220 117.787 114.554 0.022 0.000 2.788 4 T HA 0.481 4.830 4.350 -0.002 0.000 0.280 4 T C 0.450 175.114 174.700 -0.061 0.000 0.984 4 T CA -0.506 61.578 62.100 -0.028 0.000 0.972 4 T CB 1.293 70.199 68.868 0.062 0.000 1.039 4 T HN 0.514 nan 8.240 nan 0.000 0.530 5 L N -0.440 120.650 121.223 -0.221 0.000 3.014 5 L HA 0.325 4.664 4.340 -0.002 0.000 0.263 5 L C 1.248 178.030 176.870 -0.146 0.000 1.207 5 L CA -0.559 54.177 54.840 -0.173 0.000 1.017 5 L CB -0.152 41.786 42.059 -0.201 0.000 1.360 5 L HN 0.770 nan 8.230 nan 0.000 0.560 6 W N 1.867 123.162 121.300 -0.007 0.000 2.342 6 W HA -0.140 4.519 4.660 -0.001 0.000 0.297 6 W C 1.357 177.871 176.519 -0.009 0.000 1.213 6 W CA 0.597 57.937 57.345 -0.008 0.000 1.251 6 W CB 0.099 29.555 29.460 -0.006 0.000 1.136 6 W HN 0.118 nan 8.180 nan 0.000 0.526 7 K N -0.232 120.294 120.400 0.211 0.000 2.395 7 K HA 0.532 4.851 4.320 -0.002 0.000 0.245 7 K C -0.297 176.341 176.600 0.062 0.000 1.017 7 K CA -1.027 55.330 56.287 0.117 0.000 0.852 7 K CB 0.993 33.553 32.500 0.100 0.000 1.311 7 K HN -0.269 nan 8.250 nan 0.000 0.452 8 R N 1.374 121.897 120.500 0.039 0.000 2.537 8 R HA 0.038 4.377 4.340 -0.002 0.000 0.281 8 R C -1.913 174.398 176.300 0.019 0.000 0.988 8 R CA -1.003 55.108 56.100 0.019 0.000 1.077 8 R CB -0.118 30.190 30.300 0.013 0.000 0.932 8 R HN 0.485 nan 8.270 nan 0.000 0.409 9 P HA 0.086 nan 4.420 nan 0.000 0.247 9 P C -0.750 176.553 177.300 0.005 0.000 1.756 9 P CA 0.165 63.269 63.100 0.007 0.000 1.117 9 P CB 0.224 31.921 31.700 -0.005 0.000 1.869 10 L N 3.675 124.905 121.223 0.011 0.000 2.307 10 L HA 0.569 4.908 4.340 -0.002 0.000 0.282 10 L C 0.871 177.747 176.870 0.010 0.000 1.051 10 L CA -0.931 53.914 54.840 0.008 0.000 0.804 10 L CB 1.729 43.794 42.059 0.010 0.000 1.197 10 L HN 0.137 nan 8.230 nan 0.000 0.431 11 V N -0.914 119.005 119.914 0.008 0.000 3.102 11 V HA 0.612 4.731 4.120 -0.002 0.000 0.312 11 V C -0.101 175.999 176.094 0.011 0.000 1.135 11 V CA -0.646 61.661 62.300 0.012 0.000 1.022 11 V CB 1.905 33.736 31.823 0.013 0.000 1.056 11 V HN 0.654 nan 8.190 nan 0.000 0.436 12 T N 4.041 118.604 114.554 0.015 0.000 2.856 12 T HA 0.671 5.020 4.350 -0.002 0.000 0.292 12 T C 0.023 174.731 174.700 0.015 0.000 0.980 12 T CA 0.158 62.265 62.100 0.012 0.000 1.091 12 T CB 0.526 69.401 68.868 0.012 0.000 0.936 12 T HN 0.949 nan 8.240 nan 0.000 0.503 13 I N -0.379 120.196 120.570 0.008 0.000 2.957 13 I HA 0.789 4.958 4.170 -0.002 0.000 0.310 13 I C -0.672 175.446 176.117 0.002 0.000 1.063 13 I CA -1.309 59.996 61.300 0.008 0.000 1.033 13 I CB 2.223 40.225 38.000 0.004 0.000 1.230 13 I HN 0.370 nan 8.210 nan 0.000 0.447 14 K N 4.557 124.957 120.400 0.001 0.000 2.426 14 K HA 0.705 5.024 4.320 -0.002 0.000 0.254 14 K C -1.869 174.724 176.600 -0.011 0.000 0.936 14 K CA -0.698 55.586 56.287 -0.006 0.000 0.801 14 K CB 2.231 34.729 32.500 -0.003 0.000 1.139 14 K HN 0.834 nan 8.250 nan 0.000 0.424 15 I N 2.682 123.239 120.570 -0.021 0.000 2.644 15 I HA 0.340 4.509 4.170 -0.002 0.000 0.291 15 I C 0.291 176.381 176.117 -0.045 0.000 1.180 15 I CA 0.067 61.347 61.300 -0.033 0.000 1.040 15 I CB 1.815 39.791 38.000 -0.041 0.000 1.255 15 I HN 0.888 nan 8.210 nan 0.000 0.422 16 G N 4.557 113.327 108.800 -0.050 0.000 2.258 16 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.274 16 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.274 16 G C 1.043 175.919 174.900 -0.039 0.000 1.021 16 G CA 0.536 45.602 45.100 -0.056 0.000 0.798 16 G HN 2.138 nan 8.290 nan 0.000 0.507 17 G N -2.115 106.669 108.800 -0.027 0.000 2.148 17 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.254 17 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.254 17 G C 0.101 174.990 174.900 -0.020 0.000 0.981 17 G CA 1.084 46.172 45.100 -0.020 0.000 0.670 17 G HN 1.210 nan 8.290 nan 0.000 0.528 18 Q N -0.655 119.131 119.800 -0.023 0.000 2.365 18 Q HA 0.686 5.025 4.340 -0.002 0.000 0.269 18 Q C 0.020 176.010 176.000 -0.017 0.000 1.061 18 Q CA -0.865 54.925 55.803 -0.021 0.000 0.816 18 Q CB 2.063 30.785 28.738 -0.027 0.000 1.325 18 Q HN 0.296 nan 8.270 nan 0.000 0.446 19 L N 2.293 123.508 121.223 -0.013 0.000 2.312 19 L HA 0.506 4.845 4.340 -0.002 0.000 0.281 19 L C -0.152 176.712 176.870 -0.010 0.000 1.070 19 L CA -0.145 54.689 54.840 -0.009 0.000 0.805 19 L CB 0.641 42.697 42.059 -0.005 0.000 1.174 19 L HN 0.461 nan 8.230 nan 0.000 0.434 20 K N 1.995 122.390 120.400 -0.009 0.000 2.509 20 K HA 0.474 4.793 4.320 -0.002 0.000 0.266 20 K C -1.275 175.322 176.600 -0.005 0.000 0.987 20 K CA -1.045 55.237 56.287 -0.009 0.000 0.868 20 K CB 2.331 34.822 32.500 -0.015 0.000 1.421 20 K HN 0.340 nan 8.250 nan 0.000 0.444 21 E N 0.730 120.927 120.200 -0.004 0.000 2.216 21 E HA 0.596 4.945 4.350 -0.002 0.000 0.279 21 E C -1.057 175.541 176.600 -0.003 0.000 0.997 21 E CA -0.548 55.851 56.400 -0.001 0.000 0.817 21 E CB 1.957 31.657 29.700 -0.000 0.000 1.096 21 E HN 0.656 nan 8.360 nan 0.000 0.393 22 A N 2.301 125.120 122.820 -0.001 0.000 2.539 22 A HA 0.528 4.847 4.320 -0.002 0.000 0.296 22 A C -1.475 176.107 177.584 -0.003 0.000 1.073 22 A CA -0.725 51.310 52.037 -0.004 0.000 0.700 22 A CB 1.249 20.246 19.000 -0.004 0.000 1.296 22 A HN 0.417 nan 8.150 nan 0.000 0.405 23 L N 2.250 123.470 121.223 -0.005 0.000 2.276 23 L HA 0.491 4.830 4.340 -0.002 0.000 0.286 23 L C -0.570 176.295 176.870 -0.009 0.000 1.061 23 L CA -0.442 54.394 54.840 -0.006 0.000 0.807 23 L CB 0.661 42.715 42.059 -0.008 0.000 1.177 23 L HN 0.530 nan 8.230 nan 0.000 0.429 24 I N 4.672 125.236 120.570 -0.010 0.000 2.421 24 I HA 0.155 4.324 4.170 -0.002 0.000 0.291 24 I C -0.181 175.927 176.117 -0.015 0.000 1.089 24 I CA 0.163 61.455 61.300 -0.014 0.000 1.354 24 I CB 0.173 38.163 38.000 -0.017 0.000 1.413 24 I HN 0.574 nan 8.210 nan 0.000 0.513 25 D N 4.916 125.306 120.400 -0.015 0.000 2.420 25 D HA 0.139 4.779 4.640 -0.002 0.000 0.255 25 D C 1.253 177.543 176.300 -0.016 0.000 1.185 25 D CA -0.320 53.669 54.000 -0.017 0.000 0.904 25 D CB 1.208 41.997 40.800 -0.018 0.000 1.102 25 D HN 0.612 nan 8.370 nan 0.000 0.534 26 T N -0.292 114.253 114.554 -0.016 0.000 2.962 26 T HA -0.013 4.336 4.350 -0.002 0.000 0.270 26 T C 1.770 176.463 174.700 -0.012 0.000 1.088 26 T CA 0.881 62.974 62.100 -0.011 0.000 1.127 26 T CB 0.011 68.875 68.868 -0.007 0.000 0.883 26 T HN 0.292 nan 8.240 nan 0.000 0.493 27 G N 0.884 109.673 108.800 -0.018 0.000 2.712 27 G HA2 0.440 4.399 3.960 -0.002 0.000 0.212 27 G HA3 0.440 4.399 3.960 -0.002 0.000 0.212 27 G C 0.566 175.453 174.900 -0.022 0.000 1.142 27 G CA 0.075 45.163 45.100 -0.020 0.000 0.789 27 G HN 0.835 nan 8.290 nan 0.000 0.535 28 A N 0.617 123.425 122.820 -0.020 0.000 2.289 28 A HA 0.495 4.814 4.320 -0.002 0.000 0.298 28 A C 0.747 178.323 177.584 -0.013 0.000 1.208 28 A CA -0.408 51.617 52.037 -0.020 0.000 0.845 28 A CB 0.646 19.634 19.000 -0.019 0.000 1.125 28 A HN 0.069 nan 8.150 nan 0.000 0.517 29 D N 0.937 121.330 120.400 -0.012 0.000 2.183 29 D HA -0.027 4.612 4.640 -0.002 0.000 0.203 29 D C -0.047 176.256 176.300 0.004 0.000 0.969 29 D CA 1.467 55.465 54.000 -0.002 0.000 0.842 29 D CB 0.245 41.045 40.800 0.001 0.000 0.957 29 D HN 0.602 nan 8.370 nan 0.000 0.484 30 D N -0.759 119.642 120.400 0.002 0.000 2.423 30 D HA 0.294 4.933 4.640 -0.002 0.000 0.235 30 D C -0.389 175.915 176.300 0.007 0.000 1.011 30 D CA -0.343 53.663 54.000 0.011 0.000 0.963 30 D CB 1.641 42.451 40.800 0.017 0.000 1.349 30 D HN -0.290 nan 8.370 nan 0.000 0.508 31 T N 0.475 115.039 114.554 0.015 0.000 2.771 31 T HA 0.485 4.834 4.350 -0.002 0.000 0.281 31 T C -0.300 174.409 174.700 0.016 0.000 0.982 31 T CA -0.507 61.601 62.100 0.012 0.000 0.978 31 T CB 0.985 69.863 68.868 0.016 0.000 0.930 31 T HN 0.030 nan 8.240 nan 0.000 0.447 32 V N 5.430 125.348 119.914 0.006 0.000 2.443 32 V HA 0.493 4.612 4.120 -0.002 0.000 0.293 32 V C -0.622 175.470 176.094 -0.003 0.000 1.021 32 V CA -0.929 61.374 62.300 0.005 0.000 0.848 32 V CB 1.510 33.331 31.823 -0.003 0.000 0.998 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 I N 2.857 123.424 120.570 -0.006 0.000 2.441 33 I HA 0.453 4.623 4.170 -0.002 0.000 0.295 33 I C 0.631 176.734 176.117 -0.024 0.000 0.994 33 I CA -0.788 60.501 61.300 -0.019 0.000 1.144 33 I CB 1.930 39.911 38.000 -0.031 0.000 1.314 33 I HN 0.688 nan 8.210 nan 0.000 0.445 34 E N 2.399 122.584 120.200 -0.026 0.000 2.459 34 E HA -0.079 4.270 4.350 -0.002 0.000 0.264 34 E C -0.045 176.533 176.600 -0.038 0.000 1.055 34 E CA -0.027 56.356 56.400 -0.028 0.000 0.957 34 E CB 0.465 30.151 29.700 -0.024 0.000 0.952 34 E HN 0.345 nan 8.360 nan 0.000 0.448 35 E N 2.950 123.127 120.200 -0.038 0.000 2.765 35 E HA -0.086 4.263 4.350 -0.002 0.000 0.256 35 E C -0.779 175.788 176.600 -0.054 0.000 0.935 35 E CA 0.944 57.315 56.400 -0.048 0.000 0.954 35 E CB 0.007 29.682 29.700 -0.042 0.000 0.908 35 E HN 0.428 nan 8.360 nan 0.000 0.500 36 M N 1.518 121.075 119.600 -0.072 0.000 2.534 36 M HA 0.386 4.865 4.480 -0.002 0.000 0.280 36 M C -0.953 175.286 176.300 -0.101 0.000 1.217 36 M CA -0.754 54.498 55.300 -0.080 0.000 0.893 36 M CB 1.867 34.413 32.600 -0.089 0.000 1.730 36 M HN 0.038 nan 8.290 nan 0.000 0.483 37 S N 2.711 118.363 115.700 -0.081 0.000 4.087 37 S HA 0.424 4.893 4.470 -0.002 0.000 0.213 37 S C -0.105 174.439 174.600 -0.093 0.000 1.415 37 S CA -0.576 57.584 58.200 -0.065 0.000 0.893 37 S CB -0.971 62.211 63.200 -0.030 0.000 1.529 37 S HN 0.467 nan 8.310 nan 0.000 0.457 38 L N 3.651 124.751 121.223 -0.204 0.000 2.426 38 L HA 0.293 4.632 4.340 -0.002 0.000 0.271 38 L C -1.881 174.931 176.870 -0.096 0.000 1.169 38 L CA -1.755 52.914 54.840 -0.286 0.000 0.836 38 L CB 0.282 41.889 42.059 -0.755 0.000 1.112 38 L HN 0.213 nan 8.230 nan 0.000 0.465 39 P HA 0.448 nan 4.420 nan 0.000 0.277 39 P C -0.062 177.364 177.300 0.209 0.000 1.240 39 P CA 0.025 63.186 63.100 0.101 0.000 0.798 39 P CB 1.369 33.104 31.700 0.057 0.000 0.979 40 G N 0.716 109.677 108.800 0.270 0.000 2.566 40 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.599 40 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.599 40 G C -1.005 174.100 174.900 0.342 0.000 1.292 40 G CA -0.996 44.264 45.100 0.266 0.000 0.922 40 G HN 0.580 nan 8.290 nan 0.000 0.514 41 R N 0.046 120.656 120.500 0.182 0.000 2.539 41 R HA 0.439 4.778 4.340 -0.002 0.000 0.275 41 R C 0.292 176.590 176.300 -0.002 0.000 1.077 41 R CA 0.487 56.606 56.100 0.032 0.000 1.097 41 R CB 0.646 30.923 30.300 -0.039 0.000 1.018 41 R HN 0.780 nan 8.270 nan 0.000 0.483 42 W N 0.927 122.071 121.300 -0.261 0.000 3.047 42 W HA 0.568 5.228 4.660 -0.001 0.000 0.341 42 W C -1.243 175.123 176.519 -0.255 0.000 1.225 42 W CA -1.029 56.029 57.345 -0.480 0.000 1.150 42 W CB 1.050 29.901 29.460 -1.016 0.000 1.470 42 W HN 0.342 nan 8.180 nan 0.000 0.578 43 K N 2.169 122.606 120.400 0.061 0.000 2.378 43 K HA 0.489 4.808 4.320 -0.002 0.000 0.252 43 K C -2.612 174.135 176.600 0.244 0.000 0.931 43 K CA -1.718 54.570 56.287 0.002 0.000 0.794 43 K CB 2.489 34.977 32.500 -0.019 0.000 1.181 43 K HN -0.052 nan 8.250 nan 0.000 0.425 44 P HA 0.109 nan 4.420 nan 0.000 0.269 44 P C -1.470 175.914 177.300 0.141 0.000 1.209 44 P CA -0.135 63.127 63.100 0.269 0.000 0.776 44 P CB 0.745 32.567 31.700 0.202 0.000 0.876 45 K N 1.979 122.455 120.400 0.127 0.000 2.532 45 K HA 0.601 4.920 4.320 -0.002 0.000 0.265 45 K C -1.330 175.333 176.600 0.106 0.000 0.948 45 K CA -0.702 55.645 56.287 0.099 0.000 0.842 45 K CB 1.573 34.129 32.500 0.094 0.000 1.392 45 K HN 0.369 nan 8.250 nan 0.000 0.436 46 M N 4.680 124.356 119.600 0.127 0.000 2.393 46 M HA 0.502 4.981 4.480 -0.002 0.000 0.316 46 M C -0.642 175.840 176.300 0.302 0.000 1.087 46 M CA -0.931 54.490 55.300 0.202 0.000 0.937 46 M CB 1.687 34.388 32.600 0.169 0.000 1.668 46 M HN 0.530 nan 8.290 nan 0.000 0.438 47 I N -0.806 119.924 120.570 0.267 0.000 2.730 47 I HA 0.947 5.116 4.170 -0.002 0.000 0.298 47 I C -0.331 175.613 176.117 -0.289 0.000 1.089 47 I CA -0.891 60.460 61.300 0.086 0.000 1.041 47 I CB 2.181 40.190 38.000 0.014 0.000 1.235 47 I HN 0.679 nan 8.210 nan 0.000 0.423 48 G N 2.722 111.076 108.800 -0.743 0.000 2.368 48 G HA2 0.653 4.612 3.960 -0.002 0.000 0.320 48 G HA3 0.653 4.612 3.960 -0.002 0.000 0.320 48 G C -0.291 174.283 174.900 -0.543 0.000 1.158 48 G CA -0.527 43.798 45.100 -1.291 0.000 0.912 48 G HN 1.045 nan 8.290 nan 0.000 0.456 49 G N 0.791 109.353 108.800 -0.397 0.000 2.795 49 G HA2 0.452 4.411 3.960 -0.002 0.000 0.267 49 G HA3 0.452 4.411 3.960 -0.002 0.000 0.267 49 G C 1.292 176.093 174.900 -0.165 0.000 1.362 49 G CA -0.330 44.644 45.100 -0.209 0.000 1.048 49 G HN 0.926 nan 8.290 nan 0.000 0.547 50 I N -2.334 118.177 120.570 -0.099 0.000 2.454 50 I HA 0.102 4.272 4.170 -0.002 0.000 0.254 50 I C 1.897 177.984 176.117 -0.050 0.000 1.156 50 I CA 1.600 62.860 61.300 -0.066 0.000 1.433 50 I CB -0.092 37.881 38.000 -0.045 0.000 1.082 50 I HN 0.389 nan 8.210 nan 0.000 0.432 51 G N 0.340 109.109 108.800 -0.051 0.000 2.986 51 G HA2 0.544 4.503 3.960 -0.002 0.000 0.213 51 G HA3 0.544 4.503 3.960 -0.002 0.000 0.213 51 G C 0.616 175.513 174.900 -0.005 0.000 1.156 51 G CA 0.419 45.506 45.100 -0.023 0.000 0.763 51 G HN 0.851 nan 8.290 nan 0.000 0.547 52 G N -1.020 107.761 108.800 -0.031 0.000 2.325 52 G HA2 0.218 4.177 3.960 -0.002 0.000 0.285 52 G HA3 0.218 4.177 3.960 -0.002 0.000 0.285 52 G C -1.325 173.542 174.900 -0.054 0.000 1.303 52 G CA -1.126 44.004 45.100 0.049 0.000 0.970 52 G HN 0.112 nan 8.290 nan 0.000 0.490 53 F N 0.668 120.621 119.950 0.004 0.000 2.432 53 F HA 0.810 5.336 4.527 -0.001 0.000 0.329 53 F C 1.085 176.888 175.800 0.005 0.000 1.076 53 F CA -0.369 57.634 58.000 0.006 0.000 1.018 53 F CB 1.735 40.739 39.000 0.007 0.000 1.201 53 F HN 0.615 nan 8.300 nan 0.000 0.489 54 I N -1.133 119.532 120.570 0.157 0.000 2.892 54 I HA 0.586 4.755 4.170 -0.002 0.000 0.306 54 I C -1.342 174.842 176.117 0.111 0.000 1.078 54 I CA -1.209 60.151 61.300 0.100 0.000 1.032 54 I CB 2.295 40.318 38.000 0.039 0.000 1.229 54 I HN 0.388 nan 8.210 nan 0.000 0.435 55 K N 3.603 124.048 120.400 0.075 0.000 2.234 55 K HA 0.625 4.944 4.320 -0.002 0.000 0.282 55 K C -0.630 175.989 176.600 0.033 0.000 1.039 55 K CA -0.630 55.695 56.287 0.063 0.000 0.928 55 K CB 1.863 34.392 32.500 0.049 0.000 1.039 55 K HN 0.590 nan 8.250 nan 0.000 0.470 56 V N -0.355 119.580 119.914 0.035 0.000 3.130 56 V HA 0.555 4.674 4.120 -0.002 0.000 0.310 56 V C -0.891 175.196 176.094 -0.012 0.000 1.158 56 V CA -1.392 60.910 62.300 0.005 0.000 1.029 56 V CB 1.953 33.793 31.823 0.028 0.000 1.057 56 V HN 0.677 nan 8.190 nan 0.000 0.436 57 R N 1.632 122.080 120.500 -0.086 0.000 2.294 57 R HA 0.473 4.812 4.340 -0.002 0.000 0.319 57 R C -0.607 175.690 176.300 -0.004 0.000 0.984 57 R CA -0.428 55.575 56.100 -0.161 0.000 0.861 57 R CB 1.734 31.644 30.300 -0.649 0.000 1.104 57 R HN 0.893 nan 8.270 nan 0.000 0.451 58 Q N 3.497 123.328 119.800 0.052 0.000 2.322 58 Q HA 0.184 4.523 4.340 -0.002 0.000 0.256 58 Q C -1.427 174.570 176.000 -0.006 0.000 0.960 58 Q CA -0.387 55.461 55.803 0.074 0.000 0.934 58 Q CB 0.664 29.451 28.738 0.082 0.000 1.200 58 Q HN 0.498 nan 8.270 nan 0.000 0.435 59 Y N 2.464 122.836 120.300 0.120 0.000 2.335 59 Y HA 0.315 4.865 4.550 -0.001 0.000 0.338 59 Y C -0.263 175.683 175.900 0.077 0.000 0.977 59 Y CA -0.823 57.347 58.100 0.117 0.000 1.114 59 Y CB 1.492 40.004 38.460 0.087 0.000 1.182 59 Y HN 0.597 nan 8.280 nan 0.000 0.463 60 D N 2.354 122.872 120.400 0.197 0.000 2.268 60 D HA 0.197 4.836 4.640 -0.002 0.000 0.249 60 D C -0.224 176.146 176.300 0.117 0.000 1.008 60 D CA -0.193 53.882 54.000 0.126 0.000 0.939 60 D CB 1.095 41.944 40.800 0.081 0.000 1.170 60 D HN 0.442 nan 8.370 nan 0.000 0.468 61 Q N 0.088 119.937 119.800 0.082 0.000 2.468 61 Q HA -0.158 4.181 4.340 -0.002 0.000 0.289 61 Q C -0.671 175.366 176.000 0.063 0.000 1.299 61 Q CA 0.595 56.435 55.803 0.063 0.000 0.838 61 Q CB -1.103 27.668 28.738 0.055 0.000 1.195 61 Q HN 0.415 nan 8.270 nan 0.000 0.456 62 I N 1.039 121.647 120.570 0.064 0.000 2.353 62 I HA 0.335 4.504 4.170 -0.002 0.000 0.293 62 I C 1.184 177.316 176.117 0.025 0.000 0.992 62 I CA -0.758 60.567 61.300 0.042 0.000 1.268 62 I CB 0.985 39.006 38.000 0.035 0.000 1.387 62 I HN 0.098 nan 8.210 nan 0.000 0.478 63 I N 6.907 127.485 120.570 0.014 0.000 2.365 63 I HA 0.366 4.535 4.170 -0.002 0.000 0.291 63 I C -0.027 176.093 176.117 0.004 0.000 1.004 63 I CA -0.217 61.090 61.300 0.012 0.000 1.311 63 I CB 0.939 38.945 38.000 0.010 0.000 1.401 63 I HN 0.306 nan 8.210 nan 0.000 0.491 64 I N 5.723 126.299 120.570 0.011 0.000 2.534 64 I HA 0.269 4.438 4.170 -0.002 0.000 0.288 64 I C -0.389 175.739 176.117 0.019 0.000 1.077 64 I CA -0.584 60.721 61.300 0.008 0.000 1.051 64 I CB 2.223 40.228 38.000 0.008 0.000 1.234 64 I HN 0.595 nan 8.210 nan 0.000 0.425 65 E N 6.820 127.031 120.200 0.018 0.000 2.200 65 E HA 0.516 4.865 4.350 -0.002 0.000 0.283 65 E C -1.203 175.420 176.600 0.038 0.000 1.015 65 E CA -0.522 55.896 56.400 0.030 0.000 0.819 65 E CB 1.190 30.901 29.700 0.018 0.000 1.081 65 E HN 0.459 nan 8.360 nan 0.000 0.397 66 I N 4.106 124.715 120.570 0.065 0.000 2.390 66 I HA 0.301 4.470 4.170 -0.002 0.000 0.283 66 I C 0.287 176.463 176.117 0.099 0.000 1.016 66 I CA -0.464 60.871 61.300 0.059 0.000 1.151 66 I CB 1.612 39.635 38.000 0.037 0.000 1.293 66 I HN 0.772 nan 8.210 nan 0.000 0.458 67 A N 4.860 127.727 122.820 0.078 0.000 2.704 67 A HA -0.094 4.225 4.320 -0.002 0.000 0.299 67 A C 1.517 179.209 177.584 0.179 0.000 1.507 67 A CA 1.013 53.111 52.037 0.102 0.000 0.776 67 A CB -1.806 17.245 19.000 0.084 0.000 1.027 67 A HN 1.807 nan 8.150 nan 0.000 0.475 68 G N -2.224 106.639 108.800 0.104 0.000 2.176 68 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.253 68 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.253 68 G C -0.061 174.804 174.900 -0.059 0.000 0.979 68 G CA 0.601 45.714 45.100 0.022 0.000 0.641 68 G HN 1.540 nan 8.290 nan 0.000 0.530 69 H N 1.064 120.135 119.070 0.001 0.000 2.504 69 H HA 0.341 4.896 4.556 -0.002 0.000 0.322 69 H C 0.180 175.509 175.328 0.002 0.000 1.055 69 H CA -0.511 55.538 56.048 0.002 0.000 1.231 69 H CB 1.049 30.812 29.762 0.002 0.000 1.417 69 H HN 0.227 nan 8.280 nan 0.000 0.472 70 K N 1.783 122.228 120.400 0.074 0.000 2.185 70 K HA 0.593 4.912 4.320 -0.002 0.000 0.271 70 K C -0.196 176.438 176.600 0.058 0.000 1.013 70 K CA -0.423 55.895 56.287 0.051 0.000 0.943 70 K CB 1.510 34.024 32.500 0.023 0.000 0.998 70 K HN 0.589 nan 8.250 nan 0.000 0.468 71 A N 2.324 125.170 122.820 0.043 0.000 2.504 71 A HA 0.835 5.154 4.320 -0.002 0.000 0.285 71 A C -1.450 176.151 177.584 0.028 0.000 1.261 71 A CA -0.807 51.251 52.037 0.036 0.000 0.741 71 A CB 1.359 20.379 19.000 0.034 0.000 1.327 71 A HN 0.746 nan 8.150 nan 0.000 0.441 72 I N -1.137 119.449 120.570 0.027 0.000 2.685 72 I HA 0.627 4.796 4.170 -0.002 0.000 0.289 72 I C -0.239 175.897 176.117 0.031 0.000 1.292 72 I CA 0.556 61.872 61.300 0.028 0.000 1.050 72 I CB 1.751 39.767 38.000 0.026 0.000 1.301 72 I HN 1.444 nan 8.210 nan 0.000 0.425 73 G N 3.706 112.528 108.800 0.037 0.000 2.364 73 G HA2 0.258 4.217 3.960 -0.002 0.000 0.286 73 G HA3 0.258 4.217 3.960 -0.002 0.000 0.286 73 G C -1.339 173.594 174.900 0.056 0.000 1.241 73 G CA -0.490 44.635 45.100 0.042 0.000 0.887 73 G HN 0.452 nan 8.290 nan 0.000 0.484 74 T N 0.415 115.003 114.554 0.058 0.000 2.832 74 T HA 0.541 4.890 4.350 -0.002 0.000 0.296 74 T C -0.248 174.499 174.700 0.078 0.000 0.968 74 T CA 0.002 62.149 62.100 0.078 0.000 1.107 74 T CB 1.334 70.243 68.868 0.068 0.000 0.916 74 T HN 0.603 nan 8.240 nan 0.000 0.517 75 V N 4.964 124.945 119.914 0.111 0.000 2.588 75 V HA 0.448 4.567 4.120 -0.002 0.000 0.304 75 V C -0.296 175.889 176.094 0.151 0.000 1.042 75 V CA -0.926 61.431 62.300 0.096 0.000 0.877 75 V CB 1.753 33.610 31.823 0.057 0.000 0.996 75 V HN 0.713 nan 8.190 nan 0.000 0.425 76 L N 4.919 126.204 121.223 0.104 0.000 2.295 76 L HA 0.696 5.035 4.340 -0.002 0.000 0.285 76 L C -0.652 176.267 176.870 0.083 0.000 1.035 76 L CA -0.762 54.142 54.840 0.107 0.000 0.806 76 L CB 1.724 43.823 42.059 0.066 0.000 1.214 76 L HN 0.325 nan 8.230 nan 0.000 0.426 77 V N 2.113 122.084 119.914 0.096 0.000 2.448 77 V HA 0.940 5.059 4.120 -0.002 0.000 0.295 77 V C 0.365 176.454 176.094 -0.008 0.000 1.025 77 V CA -0.204 62.118 62.300 0.036 0.000 0.859 77 V CB 1.366 33.218 31.823 0.048 0.000 0.988 77 V HN 1.021 nan 8.190 nan 0.000 0.431 78 G N 5.034 113.822 108.800 -0.021 0.000 2.341 78 G HA2 0.443 4.402 3.960 -0.002 0.000 0.299 78 G HA3 0.443 4.402 3.960 -0.002 0.000 0.299 78 G C -3.175 171.711 174.900 -0.024 0.000 1.274 78 G CA -0.505 44.576 45.100 -0.031 0.000 0.853 78 G HN 0.397 nan 8.290 nan 0.000 0.493 79 P HA 0.217 nan 4.420 nan 0.000 0.225 79 P C 0.063 177.355 177.300 -0.013 0.000 1.813 79 P CA 0.292 63.383 63.100 -0.016 0.000 1.013 79 P CB 0.100 31.793 31.700 -0.012 0.000 1.961 80 T N 2.076 116.622 114.554 -0.015 0.000 2.909 80 T HA 0.331 4.680 4.350 -0.002 0.000 0.289 80 T C -1.358 173.333 174.700 -0.014 0.000 1.005 80 T CA -2.108 59.983 62.100 -0.015 0.000 1.084 80 T CB 0.849 69.708 68.868 -0.016 0.000 0.975 80 T HN 0.070 nan 8.240 nan 0.000 0.509 81 P HA 0.199 nan 4.420 nan 0.000 0.240 81 P C -0.001 177.292 177.300 -0.012 0.000 1.190 81 P CA 0.195 63.288 63.100 -0.012 0.000 0.781 81 P CB 0.309 32.002 31.700 -0.011 0.000 0.931 82 V N 0.278 120.184 119.914 -0.013 0.000 3.012 82 V HA 0.368 4.487 4.120 -0.002 0.000 0.307 82 V C -1.343 174.744 176.094 -0.013 0.000 1.166 82 V CA -1.092 61.201 62.300 -0.012 0.000 0.974 82 V CB 2.281 34.097 31.823 -0.011 0.000 1.040 82 V HN -0.157 nan 8.190 nan 0.000 0.428 83 N N 5.347 124.040 118.700 -0.012 0.000 2.475 83 N HA 0.429 5.168 4.740 -0.002 0.000 0.267 83 N C -0.750 174.753 175.510 -0.011 0.000 1.169 83 N CA 0.275 53.318 53.050 -0.012 0.000 0.947 83 N CB 1.182 39.662 38.487 -0.013 0.000 1.061 83 N HN 0.580 nan 8.380 nan 0.000 0.466 84 I N 3.320 123.884 120.570 -0.010 0.000 2.418 84 I HA 0.277 4.446 4.170 -0.002 0.000 0.287 84 I C -0.275 175.838 176.117 -0.007 0.000 1.008 84 I CA -0.731 60.563 61.300 -0.010 0.000 1.104 84 I CB 1.535 39.527 38.000 -0.014 0.000 1.264 84 I HN 0.163 nan 8.210 nan 0.000 0.438 85 I N 5.720 126.286 120.570 -0.007 0.000 2.297 85 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 85 I C 0.845 176.959 176.117 -0.006 0.000 1.033 85 I CA 0.015 61.312 61.300 -0.005 0.000 1.253 85 I CB 0.507 38.505 38.000 -0.005 0.000 1.396 85 I HN 0.601 nan 8.210 nan 0.000 0.476 86 G N 5.716 114.514 108.800 -0.003 0.000 2.613 86 G HA2 0.417 4.376 3.960 -0.002 0.000 0.303 86 G HA3 0.417 4.376 3.960 -0.002 0.000 0.303 86 G C 0.822 175.721 174.900 -0.002 0.000 1.312 86 G CA -0.549 44.548 45.100 -0.004 0.000 1.036 86 G HN 0.552 nan 8.290 nan 0.000 0.513 87 R N 0.119 120.618 120.500 -0.002 0.000 2.152 87 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 87 R C 2.377 178.679 176.300 0.003 0.000 1.117 87 R CA 1.331 57.430 56.100 -0.001 0.000 0.981 87 R CB -0.152 30.148 30.300 -0.000 0.000 0.870 87 R HN 0.697 nan 8.270 nan 0.000 0.451 88 N N 1.293 119.998 118.700 0.008 0.000 2.205 88 N HA -0.195 4.544 4.740 -0.002 0.000 0.186 88 N C 1.539 177.057 175.510 0.013 0.000 1.015 88 N CA 1.466 54.524 53.050 0.013 0.000 0.862 88 N CB -0.239 38.260 38.487 0.019 0.000 0.986 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.201 121.028 121.223 0.010 0.000 2.357 89 L HA 0.206 4.545 4.340 -0.002 0.000 0.211 89 L C 2.455 179.326 176.870 0.003 0.000 1.075 89 L CA 0.042 54.888 54.840 0.011 0.000 0.830 89 L CB -0.199 41.867 42.059 0.012 0.000 0.996 89 L HN -0.014 nan 8.230 nan 0.000 0.467 90 L N 0.279 121.499 121.223 -0.005 0.000 2.127 90 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 90 L C 2.810 179.669 176.870 -0.017 0.000 1.089 90 L CA 1.900 56.730 54.840 -0.016 0.000 0.757 90 L CB -1.048 41.000 42.059 -0.018 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.434 91 T N -3.262 111.287 114.554 -0.007 0.000 2.788 91 T HA -0.248 4.101 4.350 -0.002 0.000 0.268 91 T C 1.737 176.436 174.700 -0.002 0.000 1.044 91 T CA 1.116 63.213 62.100 -0.005 0.000 1.139 91 T CB -0.315 68.553 68.868 0.001 0.000 0.867 91 T HN 0.409 nan 8.240 nan 0.000 0.454 92 Q N 0.874 120.677 119.800 0.005 0.000 2.297 92 Q HA 0.153 4.492 4.340 -0.002 0.000 0.204 92 Q C 2.251 178.263 176.000 0.021 0.000 0.962 92 Q CA 1.094 56.906 55.803 0.015 0.000 0.879 92 Q CB -0.385 28.366 28.738 0.022 0.000 0.947 92 Q HN 0.859 nan 8.270 nan 0.000 0.462 93 I N -4.167 116.403 120.570 0.000 0.000 3.875 93 I HA 0.389 4.558 4.170 -0.002 0.000 0.329 93 I C 0.750 176.824 176.117 -0.072 0.000 1.295 93 I CA 0.366 61.651 61.300 -0.024 0.000 1.129 93 I CB 0.081 38.030 38.000 -0.084 0.000 1.008 93 I HN 0.111 nan 8.210 nan 0.000 0.413 94 G N 1.874 110.652 108.800 -0.037 0.000 2.176 94 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.252 94 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.252 94 G C 0.327 175.193 174.900 -0.056 0.000 1.024 94 G CA 0.103 45.182 45.100 -0.036 0.000 0.755 94 G HN 0.958 nan 8.290 nan 0.000 0.507 95 A N 0.009 122.792 122.820 -0.062 0.000 2.388 95 A HA 0.856 5.175 4.320 -0.002 0.000 0.257 95 A C 0.777 178.340 177.584 -0.036 0.000 1.095 95 A CA 0.987 52.988 52.037 -0.060 0.000 0.791 95 A CB 0.626 19.590 19.000 -0.060 0.000 1.029 95 A HN 1.844 nan 8.150 nan 0.000 0.489 96 T N 0.009 114.544 114.554 -0.032 0.000 2.906 96 T HA 0.600 4.949 4.350 -0.002 0.000 0.295 96 T C -0.730 173.965 174.700 -0.009 0.000 1.075 96 T CA -0.840 61.247 62.100 -0.021 0.000 1.005 96 T CB 1.236 70.088 68.868 -0.027 0.000 1.136 96 T HN 0.612 nan 8.240 nan 0.000 0.498 97 L N 2.336 123.563 121.223 0.008 0.000 2.287 97 L HA 0.603 4.942 4.340 -0.002 0.000 0.287 97 L C -1.231 175.666 176.870 0.045 0.000 1.022 97 L CA -0.418 54.449 54.840 0.045 0.000 0.814 97 L CB 0.564 42.667 42.059 0.074 0.000 1.217 97 L HN 0.842 nan 8.230 nan 0.000 0.420 98 N N 5.701 124.436 118.700 0.059 0.000 2.314 98 N HA 0.759 5.498 4.740 -0.002 0.000 0.294 98 N C -0.897 174.677 175.510 0.105 0.000 1.029 98 N CA -0.297 52.748 53.050 -0.009 0.000 0.845 98 N CB 1.878 40.352 38.487 -0.022 0.000 1.321 98 N HN 0.463 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574