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 1n49_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 0.000 177.322 177.300 0.036 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.735 31.700 0.057 0.000 0.726 2 Q N 1.611 121.429 119.800 0.031 0.000 2.348 2 Q HA 0.686 5.026 4.340 -0.000 0.000 0.265 2 Q C -0.431 175.589 176.000 0.034 0.000 0.998 2 Q CA -0.283 55.539 55.803 0.032 0.000 0.831 2 Q CB 2.363 31.119 28.738 0.030 0.000 1.251 2 Q HN 0.717 nan 8.270 nan 0.000 0.456 3 I N 1.622 122.215 120.570 0.038 0.000 2.321 3 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 3 I C 0.864 177.018 176.117 0.062 0.000 0.998 3 I CA -0.695 60.631 61.300 0.042 0.000 1.227 3 I CB 0.870 38.890 38.000 0.034 0.000 1.368 3 I HN 0.598 nan 8.210 nan 0.000 0.466 4 T N 2.780 117.381 114.554 0.078 0.000 2.828 4 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 4 T C 0.676 175.468 174.700 0.153 0.000 1.019 4 T CA -0.232 61.954 62.100 0.143 0.000 1.031 4 T CB 1.148 70.110 68.868 0.158 0.000 1.001 4 T HN 0.609 nan 8.240 nan 0.000 0.531 5 L N -0.539 120.805 121.223 0.201 0.000 2.808 5 L HA 0.288 4.627 4.340 -0.000 0.000 0.246 5 L C 1.208 178.152 176.870 0.123 0.000 1.153 5 L CA -0.430 54.472 54.840 0.103 0.000 0.956 5 L CB -0.137 41.925 42.059 0.006 0.000 1.270 5 L HN 0.725 nan 8.230 nan 0.000 0.528 6 W N 1.136 122.426 121.300 -0.016 0.000 2.421 6 W HA -0.102 4.557 4.660 -0.000 0.000 0.270 6 W C 1.345 177.855 176.519 -0.014 0.000 1.233 6 W CA 0.627 57.963 57.345 -0.015 0.000 1.226 6 W CB -0.056 29.398 29.460 -0.010 0.000 1.121 6 W HN -0.058 nan 8.180 nan 0.000 0.579 7 K N -0.630 119.886 120.400 0.194 0.000 2.480 7 K HA 0.423 4.742 4.320 -0.000 0.000 0.258 7 K C -0.538 176.099 176.600 0.061 0.000 0.990 7 K CA -1.141 55.210 56.287 0.106 0.000 0.857 7 K CB 0.941 33.498 32.500 0.094 0.000 1.384 7 K HN -0.281 nan 8.250 nan 0.000 0.446 8 R N 2.100 122.622 120.500 0.037 0.000 2.523 8 R HA 0.019 4.359 4.340 -0.000 0.000 0.281 8 R C -1.749 174.565 176.300 0.023 0.000 0.969 8 R CA -0.375 55.737 56.100 0.020 0.000 1.093 8 R CB 0.205 30.513 30.300 0.012 0.000 0.917 8 R HN 0.414 nan 8.270 nan 0.000 0.408 9 P HA 0.063 nan 4.420 nan 0.000 0.219 9 P C -0.860 176.447 177.300 0.011 0.000 1.832 9 P CA 0.065 63.175 63.100 0.017 0.000 1.014 9 P CB 0.145 31.853 31.700 0.012 0.000 1.939 10 L N 2.067 123.297 121.223 0.012 0.000 2.350 10 L HA 0.504 4.844 4.340 -0.000 0.000 0.275 10 L C 0.804 177.681 176.870 0.011 0.000 1.099 10 L CA -0.645 54.200 54.840 0.008 0.000 0.808 10 L CB 1.399 43.463 42.059 0.007 0.000 1.149 10 L HN 0.092 nan 8.230 nan 0.000 0.442 11 V N -1.196 118.723 119.914 0.009 0.000 3.087 11 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 11 V C -0.223 175.877 176.094 0.010 0.000 1.187 11 V CA -0.663 61.645 62.300 0.013 0.000 0.999 11 V CB 1.765 33.600 31.823 0.019 0.000 1.049 11 V HN 0.626 nan 8.190 nan 0.000 0.431 12 T N 4.979 119.540 114.554 0.011 0.000 2.851 12 T HA 0.628 4.978 4.350 -0.000 0.000 0.298 12 T C -0.005 174.700 174.700 0.009 0.000 0.977 12 T CA 0.270 62.374 62.100 0.007 0.000 1.126 12 T CB 0.245 69.116 68.868 0.005 0.000 0.916 12 T HN 1.007 nan 8.240 nan 0.000 0.529 13 I N -1.003 119.569 120.570 0.004 0.000 2.509 13 I HA 0.900 5.070 4.170 -0.000 0.000 0.293 13 I C -0.125 175.990 176.117 -0.003 0.000 1.020 13 I CA -1.446 59.856 61.300 0.004 0.000 1.088 13 I CB 1.695 39.695 38.000 0.001 0.000 1.267 13 I HN 0.528 nan 8.210 nan 0.000 0.430 14 R N 6.310 126.809 120.500 -0.002 0.000 2.310 14 R HA 0.786 5.126 4.340 -0.000 0.000 0.324 14 R C -1.275 175.017 176.300 -0.013 0.000 0.955 14 R CA -0.532 55.563 56.100 -0.009 0.000 0.830 14 R CB 1.316 31.612 30.300 -0.006 0.000 1.154 14 R HN 0.752 nan 8.270 nan 0.000 0.458 15 I N 2.353 122.909 120.570 -0.023 0.000 2.582 15 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 15 I C 1.062 177.153 176.117 -0.043 0.000 1.066 15 I CA 0.815 62.095 61.300 -0.033 0.000 1.053 15 I CB 1.418 39.391 38.000 -0.044 0.000 1.241 15 I HN 1.026 nan 8.210 nan 0.000 0.421 16 G N 6.198 114.971 108.800 -0.044 0.000 4.862 16 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.344 16 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.344 16 G C 0.751 175.632 174.900 -0.031 0.000 1.365 16 G CA 0.637 45.709 45.100 -0.046 0.000 1.066 16 G HN 1.682 nan 8.290 nan 0.000 0.808 17 G N -1.410 107.371 108.800 -0.031 0.000 4.247 17 G HA2 0.679 4.639 3.960 -0.000 0.000 0.231 17 G HA3 0.679 4.639 3.960 -0.000 0.000 0.231 17 G C 0.166 175.053 174.900 -0.023 0.000 1.079 17 G CA 1.509 46.595 45.100 -0.023 0.000 0.850 17 G HN 1.721 nan 8.290 nan 0.000 0.435 18 Q N -0.435 119.348 119.800 -0.028 0.000 2.282 18 Q HA 0.904 5.244 4.340 -0.000 0.000 0.260 18 Q C -0.599 175.387 176.000 -0.022 0.000 0.964 18 Q CA -0.209 55.578 55.803 -0.026 0.000 0.880 18 Q CB 1.394 30.112 28.738 -0.034 0.000 1.286 18 Q HN 1.492 nan 8.270 nan 0.000 0.445 19 L N 1.401 122.613 121.223 -0.017 0.000 2.294 19 L HA 0.951 5.291 4.340 -0.000 0.000 0.283 19 L C -0.277 176.585 176.870 -0.013 0.000 1.015 19 L CA -0.745 54.087 54.840 -0.013 0.000 0.831 19 L CB 0.465 42.518 42.059 -0.010 0.000 1.217 19 L HN 0.958 nan 8.230 nan 0.000 0.420 20 K N 1.565 121.957 120.400 -0.013 0.000 2.409 20 K HA 0.737 5.057 4.320 -0.000 0.000 0.252 20 K C -0.497 176.098 176.600 -0.008 0.000 1.036 20 K CA -0.487 55.793 56.287 -0.012 0.000 0.871 20 K CB 1.745 34.235 32.500 -0.017 0.000 1.374 20 K HN 0.752 nan 8.250 nan 0.000 0.459 21 E N 0.549 120.744 120.200 -0.008 0.000 2.249 21 E HA 0.596 4.946 4.350 -0.000 0.000 0.280 21 E C -1.108 175.489 176.600 -0.006 0.000 1.016 21 E CA -0.818 55.579 56.400 -0.005 0.000 0.830 21 E CB 1.634 31.332 29.700 -0.003 0.000 1.081 21 E HN 0.575 nan 8.360 nan 0.000 0.395 22 A N 2.806 125.624 122.820 -0.004 0.000 2.556 22 A HA 0.537 4.857 4.320 -0.000 0.000 0.294 22 A C -1.575 176.007 177.584 -0.003 0.000 1.091 22 A CA -0.713 51.321 52.037 -0.006 0.000 0.704 22 A CB 1.114 20.110 19.000 -0.006 0.000 1.300 22 A HN 0.455 nan 8.150 nan 0.000 0.406 23 L N 1.057 122.276 121.223 -0.006 0.000 2.292 23 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 23 L C -0.438 176.428 176.870 -0.007 0.000 1.065 23 L CA -0.120 54.717 54.840 -0.006 0.000 0.806 23 L CB 1.032 43.085 42.059 -0.010 0.000 1.175 23 L HN 0.595 nan 8.230 nan 0.000 0.431 24 L N 5.048 126.268 121.223 -0.005 0.000 2.433 24 L HA 0.236 4.576 4.340 -0.000 0.000 0.284 24 L C 0.229 177.091 176.870 -0.012 0.000 1.120 24 L CA 0.245 55.080 54.840 -0.008 0.000 0.879 24 L CB -0.317 41.739 42.059 -0.005 0.000 1.232 24 L HN 0.642 nan 8.230 nan 0.000 0.454 25 N N 1.507 120.198 118.700 -0.015 0.000 2.558 25 N HA 0.105 4.845 4.740 -0.000 0.000 0.242 25 N C 1.068 176.566 175.510 -0.020 0.000 0.979 25 N CA -0.266 52.772 53.050 -0.020 0.000 0.931 25 N CB 1.054 39.528 38.487 -0.021 0.000 1.122 25 N HN 0.599 nan 8.380 nan 0.000 0.508 26 T N -0.408 114.133 114.554 -0.022 0.000 3.118 26 T HA 0.043 4.393 4.350 -0.000 0.000 0.260 26 T C 1.426 176.112 174.700 -0.023 0.000 1.139 26 T CA 0.311 62.399 62.100 -0.020 0.000 1.085 26 T CB 0.084 68.941 68.868 -0.019 0.000 0.934 26 T HN 0.405 nan 8.240 nan 0.000 0.518 27 G N 0.341 109.124 108.800 -0.029 0.000 3.284 27 G HA2 0.571 4.531 3.960 -0.000 0.000 0.236 27 G HA3 0.571 4.531 3.960 -0.000 0.000 0.236 27 G C 0.233 175.112 174.900 -0.034 0.000 1.158 27 G CA -0.043 45.038 45.100 -0.033 0.000 0.774 27 G HN 0.789 nan 8.290 nan 0.000 0.545 28 A N -0.058 122.745 122.820 -0.029 0.000 2.330 28 A HA 0.580 4.900 4.320 -0.000 0.000 0.313 28 A C 0.274 177.845 177.584 -0.021 0.000 1.124 28 A CA -0.465 51.554 52.037 -0.030 0.000 0.774 28 A CB 1.347 20.330 19.000 -0.029 0.000 1.198 28 A HN -0.001 nan 8.150 nan 0.000 0.465 29 D N 0.696 121.084 120.400 -0.020 0.000 2.149 29 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 29 D C 0.060 176.358 176.300 -0.003 0.000 0.972 29 D CA 1.655 55.649 54.000 -0.009 0.000 0.835 29 D CB 0.324 41.120 40.800 -0.006 0.000 0.966 29 D HN 0.647 nan 8.370 nan 0.000 0.476 30 D N -1.217 119.180 120.400 -0.005 0.000 2.450 30 D HA 0.264 4.903 4.640 -0.000 0.000 0.238 30 D C -0.491 175.809 176.300 0.000 0.000 1.020 30 D CA -0.367 53.636 54.000 0.004 0.000 1.010 30 D CB 1.567 42.374 40.800 0.012 0.000 1.342 30 D HN -0.256 nan 8.370 nan 0.000 0.530 31 T N 0.620 115.179 114.554 0.009 0.000 2.767 31 T HA 0.457 4.806 4.350 -0.000 0.000 0.288 31 T C -0.163 174.542 174.700 0.009 0.000 0.963 31 T CA -0.473 61.631 62.100 0.006 0.000 1.019 31 T CB 0.796 69.670 68.868 0.010 0.000 0.923 31 T HN 0.055 nan 8.240 nan 0.000 0.468 32 V N 4.961 124.875 119.914 -0.000 0.000 2.588 32 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 32 V C -0.776 175.314 176.094 -0.008 0.000 1.042 32 V CA -0.976 61.324 62.300 -0.000 0.000 0.877 32 V CB 1.603 33.421 31.823 -0.008 0.000 0.996 32 V HN 0.570 nan 8.190 nan 0.000 0.425 33 L N 2.836 124.054 121.223 -0.009 0.000 2.323 33 L HA 0.569 4.908 4.340 -0.000 0.000 0.265 33 L C 0.326 177.182 176.870 -0.023 0.000 1.012 33 L CA -0.462 54.366 54.840 -0.020 0.000 0.820 33 L CB 1.833 43.874 42.059 -0.030 0.000 1.334 33 L HN 0.664 nan 8.230 nan 0.000 0.427 34 E N 1.209 121.394 120.200 -0.026 0.000 2.383 34 E HA 0.077 4.426 4.350 -0.000 0.000 0.264 34 E C -0.460 176.119 176.600 -0.035 0.000 1.050 34 E CA -0.613 55.771 56.400 -0.027 0.000 0.896 34 E CB 0.382 30.068 29.700 -0.023 0.000 0.982 34 E HN 0.280 nan 8.360 nan 0.000 0.424 35 E N 2.331 122.510 120.200 -0.035 0.000 3.311 35 E HA -0.159 4.191 4.350 -0.000 0.000 0.264 35 E C -0.226 176.343 176.600 -0.050 0.000 0.875 35 E CA 1.216 57.589 56.400 -0.044 0.000 0.969 35 E CB -0.106 29.571 29.700 -0.037 0.000 0.910 35 E HN 0.462 nan 8.360 nan 0.000 0.548 36 M N 1.298 120.858 119.600 -0.067 0.000 2.732 36 M HA 0.417 4.897 4.480 -0.000 0.000 0.272 36 M C -1.257 174.986 176.300 -0.095 0.000 1.203 36 M CA -0.965 54.290 55.300 -0.075 0.000 0.841 36 M CB 1.558 34.107 32.600 -0.085 0.000 1.685 36 M HN -0.055 nan 8.290 nan 0.000 0.492 37 N N 0.971 119.619 118.700 -0.086 0.000 2.456 37 N HA 0.811 5.550 4.740 -0.000 0.000 0.288 37 N C -1.707 173.720 175.510 -0.139 0.000 1.059 37 N CA -0.263 52.738 53.050 -0.082 0.000 0.946 37 N CB 1.607 40.071 38.487 -0.037 0.000 1.150 37 N HN 0.549 nan 8.380 nan 0.000 0.479 38 L N 2.676 123.782 121.223 -0.194 0.000 2.422 38 L HA 0.599 4.939 4.340 -0.000 0.000 0.264 38 L C -2.140 174.662 176.870 -0.113 0.000 0.984 38 L CA -1.758 52.894 54.840 -0.313 0.000 0.819 38 L CB 2.494 44.048 42.059 -0.842 0.000 1.330 38 L HN 0.429 nan 8.230 nan 0.000 0.410 39 P HA 0.492 nan 4.420 nan 0.000 0.274 39 P C -0.141 177.277 177.300 0.197 0.000 1.237 39 P CA 0.168 63.320 63.100 0.086 0.000 0.793 39 P CB 1.499 33.226 31.700 0.044 0.000 0.977 40 G N -1.348 107.600 108.800 0.247 0.000 2.525 40 G HA2 0.350 4.310 3.960 -0.000 0.000 0.685 40 G HA3 0.350 4.310 3.960 -0.000 0.000 0.685 40 G C -0.516 174.597 174.900 0.356 0.000 1.290 40 G CA -0.227 45.043 45.100 0.283 0.000 0.915 40 G HN 0.704 nan 8.290 nan 0.000 0.548 41 K N -0.499 120.034 120.400 0.220 0.000 2.179 41 K HA 0.919 5.239 4.320 -0.000 0.000 0.238 41 K C 0.249 176.890 176.600 0.069 0.000 1.033 41 K CA 0.580 56.906 56.287 0.064 0.000 0.926 41 K CB 0.820 33.293 32.500 -0.045 0.000 1.151 41 K HN 2.221 nan 8.250 nan 0.000 0.492 42 W N -3.155 117.998 121.300 -0.244 0.000 3.954 42 W HA 0.550 5.210 4.660 0.000 0.000 0.268 42 W C -0.780 175.600 176.519 -0.232 0.000 1.285 42 W CA -0.970 56.137 57.345 -0.397 0.000 1.240 42 W CB -0.122 28.795 29.460 -0.906 0.000 1.247 42 W HN 0.933 nan 8.180 nan 0.000 0.553 43 K N 3.003 123.414 120.400 0.018 0.000 2.156 43 K HA 0.745 5.065 4.320 -0.000 0.000 0.271 43 K C -2.822 173.879 176.600 0.168 0.000 0.995 43 K CA -1.482 54.795 56.287 -0.017 0.000 0.890 43 K CB 0.659 33.146 32.500 -0.022 0.000 1.073 43 K HN 0.259 nan 8.250 nan 0.000 0.454 44 P HA 0.268 nan 4.420 nan 0.000 0.270 44 P C -0.695 176.682 177.300 0.129 0.000 1.223 44 P CA -0.222 63.019 63.100 0.235 0.000 0.785 44 P CB 0.550 32.364 31.700 0.190 0.000 0.923 45 K N 0.940 121.410 120.400 0.116 0.000 2.597 45 K HA 0.536 4.856 4.320 -0.000 0.000 0.282 45 K C -1.655 175.006 176.600 0.101 0.000 0.975 45 K CA -0.659 55.684 56.287 0.093 0.000 0.867 45 K CB 1.179 33.732 32.500 0.089 0.000 1.465 45 K HN 0.260 nan 8.250 nan 0.000 0.417 46 M N 4.739 124.412 119.600 0.123 0.000 2.134 46 M HA 0.379 4.858 4.480 -0.000 0.000 0.310 46 M C -0.430 176.053 176.300 0.304 0.000 0.966 46 M CA -0.653 54.760 55.300 0.190 0.000 0.922 46 M CB 0.727 33.415 32.600 0.147 0.000 1.537 46 M HN 0.584 nan 8.290 nan 0.000 0.424 47 I N -0.079 120.628 120.570 0.229 0.000 2.562 47 I HA 1.057 5.226 4.170 -0.000 0.000 0.301 47 I C 0.023 176.027 176.117 -0.188 0.000 1.003 47 I CA -0.559 60.793 61.300 0.086 0.000 1.127 47 I CB 2.181 40.181 38.000 0.001 0.000 1.304 47 I HN 0.616 nan 8.210 nan 0.000 0.446 48 G N 2.100 110.396 108.800 -0.839 0.000 2.733 48 G HA2 0.849 4.808 3.960 -0.000 0.000 0.288 48 G HA3 0.849 4.808 3.960 -0.000 0.000 0.288 48 G C -0.842 173.592 174.900 -0.778 0.000 1.373 48 G CA -0.504 43.705 45.100 -1.486 0.000 0.895 48 G HN 1.156 nan 8.290 nan 0.000 0.479 49 G N -1.374 107.095 108.800 -0.552 0.000 2.474 49 G HA2 0.399 4.359 3.960 -0.000 0.000 0.234 49 G HA3 0.399 4.359 3.960 -0.000 0.000 0.234 49 G C -1.020 173.787 174.900 -0.155 0.000 1.204 49 G CA -0.854 44.082 45.100 -0.273 0.000 0.939 49 G HN 0.727 nan 8.290 nan 0.000 0.491 50 I N 2.020 122.534 120.570 -0.093 0.000 2.668 50 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 50 I C 1.566 177.662 176.117 -0.035 0.000 1.168 50 I CA 2.056 63.327 61.300 -0.049 0.000 1.424 50 I CB 0.686 38.663 38.000 -0.039 0.000 1.377 50 I HN 1.422 nan 8.210 nan 0.000 0.560 51 G N 3.612 112.408 108.800 -0.007 0.000 2.234 51 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.235 51 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.235 51 G C 0.477 175.403 174.900 0.044 0.000 0.997 51 G CA -0.207 44.900 45.100 0.011 0.000 0.623 51 G HN 1.509 nan 8.290 nan 0.000 0.514 52 G N -1.272 107.562 108.800 0.056 0.000 2.265 52 G HA2 0.440 4.400 3.960 -0.000 0.000 0.246 52 G HA3 0.440 4.400 3.960 -0.000 0.000 0.246 52 G C -0.664 174.333 174.900 0.162 0.000 1.299 52 G CA -0.047 45.168 45.100 0.192 0.000 1.117 52 G HN 1.095 nan 8.290 nan 0.000 0.485 53 F N 0.518 120.469 119.950 0.003 0.000 2.594 53 F HA 0.888 5.414 4.527 -0.001 0.000 0.335 53 F C 0.913 176.715 175.800 0.004 0.000 1.058 53 F CA -0.524 57.478 58.000 0.004 0.000 0.981 53 F CB 1.847 40.851 39.000 0.006 0.000 1.289 53 F HN 0.712 nan 8.300 nan 0.000 0.490 54 I N -1.313 119.377 120.570 0.199 0.000 3.074 54 I HA 0.682 4.851 4.170 -0.000 0.000 0.310 54 I C -1.634 174.547 176.117 0.107 0.000 1.153 54 I CA -1.469 59.898 61.300 0.111 0.000 0.993 54 I CB 2.338 40.369 38.000 0.051 0.000 1.237 54 I HN 0.269 nan 8.210 nan 0.000 0.443 55 K N 3.672 124.115 120.400 0.071 0.000 2.258 55 K HA 0.631 4.951 4.320 -0.000 0.000 0.284 55 K C -0.552 176.070 176.600 0.036 0.000 1.051 55 K CA -0.481 55.842 56.287 0.060 0.000 0.923 55 K CB 1.300 33.828 32.500 0.047 0.000 1.046 55 K HN 0.608 nan 8.250 nan 0.000 0.474 56 V N -0.707 119.232 119.914 0.042 0.000 3.078 56 V HA 0.583 4.702 4.120 -0.000 0.000 0.311 56 V C -0.652 175.443 176.094 0.002 0.000 1.138 56 V CA -1.351 60.956 62.300 0.011 0.000 1.007 56 V CB 2.053 33.892 31.823 0.028 0.000 1.045 56 V HN 0.653 nan 8.190 nan 0.000 0.432 57 R N 1.879 122.327 120.500 -0.086 0.000 2.265 57 R HA 0.453 4.793 4.340 -0.000 0.000 0.319 57 R C -0.533 175.742 176.300 -0.041 0.000 1.006 57 R CA -0.405 55.584 56.100 -0.184 0.000 0.880 57 R CB 1.588 31.443 30.300 -0.741 0.000 1.077 57 R HN 0.878 nan 8.270 nan 0.000 0.454 58 Q N 3.597 123.416 119.800 0.032 0.000 2.331 58 Q HA 0.205 4.545 4.340 -0.000 0.000 0.257 58 Q C -1.438 174.574 176.000 0.019 0.000 0.957 58 Q CA -0.427 55.418 55.803 0.070 0.000 0.923 58 Q CB 0.737 29.526 28.738 0.085 0.000 1.212 58 Q HN 0.489 nan 8.270 nan 0.000 0.443 59 Y N 1.928 122.296 120.300 0.113 0.000 2.409 59 Y HA 0.377 4.927 4.550 -0.001 0.000 0.339 59 Y C 0.044 175.990 175.900 0.076 0.000 1.033 59 Y CA -0.682 57.488 58.100 0.116 0.000 1.094 59 Y CB 1.591 40.099 38.460 0.080 0.000 1.210 59 Y HN 0.543 nan 8.280 nan 0.000 0.456 60 D N 1.360 121.892 120.400 0.220 0.000 2.340 60 D HA 0.187 4.827 4.640 -0.000 0.000 0.243 60 D C -0.657 175.712 176.300 0.114 0.000 0.988 60 D CA -0.632 53.450 54.000 0.136 0.000 0.959 60 D CB 1.534 42.389 40.800 0.093 0.000 1.226 60 D HN 0.590 nan 8.370 nan 0.000 0.509 61 Q N 0.113 119.960 119.800 0.079 0.000 2.423 61 Q HA -0.179 4.161 4.340 -0.000 0.000 0.332 61 Q C -0.468 175.567 176.000 0.058 0.000 1.355 61 Q CA 0.417 56.256 55.803 0.060 0.000 0.947 61 Q CB -0.893 27.877 28.738 0.053 0.000 1.189 61 Q HN 0.338 nan 8.270 nan 0.000 0.418 62 I N 0.928 121.532 120.570 0.057 0.000 2.331 62 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 62 I C -1.883 174.244 176.117 0.017 0.000 0.998 62 I CA -2.548 58.772 61.300 0.032 0.000 1.267 62 I CB 0.726 38.738 38.000 0.021 0.000 1.386 62 I HN -0.072 nan 8.210 nan 0.000 0.476 63 P HA 0.205 nan 4.420 nan 0.000 0.271 63 P C -0.764 176.536 177.300 0.000 0.000 1.216 63 P CA -0.010 63.094 63.100 0.007 0.000 0.771 63 P CB 0.828 32.530 31.700 0.004 0.000 0.864 64 V N 1.709 121.628 119.914 0.009 0.000 2.668 64 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 64 V C 0.093 176.198 176.094 0.019 0.000 1.071 64 V CA -0.628 61.676 62.300 0.008 0.000 0.894 64 V CB 1.788 33.617 31.823 0.008 0.000 1.008 64 V HN 0.490 nan 8.190 nan 0.000 0.425 65 E N 5.233 125.442 120.200 0.015 0.000 2.035 65 E HA 0.688 5.038 4.350 -0.000 0.000 0.271 65 E C -0.676 175.945 176.600 0.034 0.000 0.953 65 E CA -0.332 56.083 56.400 0.025 0.000 0.777 65 E CB 1.203 30.909 29.700 0.011 0.000 1.104 65 E HN 0.692 nan 8.360 nan 0.000 0.408 66 I N 1.752 122.360 120.570 0.064 0.000 2.428 66 I HA 0.232 4.402 4.170 -0.000 0.000 0.279 66 I C -0.281 175.910 176.117 0.123 0.000 1.040 66 I CA -0.782 60.560 61.300 0.071 0.000 1.171 66 I CB 0.806 38.840 38.000 0.056 0.000 1.312 66 I HN 0.707 nan 8.210 nan 0.000 0.470 67 C N 5.160 124.509 119.300 0.083 0.000 3.348 67 C HA -0.133 4.326 4.460 -0.000 0.000 0.289 67 C C 1.664 176.681 174.990 0.045 0.000 1.167 67 C CA 0.337 59.408 59.018 0.088 0.000 2.406 67 C CB -2.321 25.504 27.740 0.142 0.000 1.487 67 C HN 1.248 nan 8.230 nan 0.000 0.520 68 G N 0.926 109.709 108.800 -0.029 0.000 2.244 68 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.274 68 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.274 68 G C -0.031 174.719 174.900 -0.250 0.000 1.002 68 G CA 1.018 46.039 45.100 -0.131 0.000 0.740 68 G HN 1.000 nan 8.290 nan 0.000 0.516 69 H N 0.157 119.227 119.070 0.001 0.000 2.481 69 H HA 0.632 5.188 4.556 -0.000 0.000 0.333 69 H C 0.533 175.862 175.328 0.002 0.000 1.066 69 H CA 0.249 56.298 56.048 0.003 0.000 1.209 69 H CB 1.518 31.283 29.762 0.004 0.000 1.445 69 H HN 0.533 nan 8.280 nan 0.000 0.488 70 K N 1.510 121.973 120.400 0.106 0.000 2.183 70 K HA 0.769 5.088 4.320 -0.000 0.000 0.274 70 K C -0.559 176.081 176.600 0.066 0.000 1.009 70 K CA -0.354 55.971 56.287 0.063 0.000 0.888 70 K CB 1.360 33.881 32.500 0.034 0.000 1.078 70 K HN 0.767 nan 8.250 nan 0.000 0.459 71 A N 1.553 124.401 122.820 0.047 0.000 2.498 71 A HA 0.884 5.204 4.320 -0.000 0.000 0.298 71 A C -1.109 176.491 177.584 0.028 0.000 1.075 71 A CA -0.635 51.424 52.037 0.036 0.000 0.714 71 A CB 1.099 20.118 19.000 0.031 0.000 1.299 71 A HN 0.704 nan 8.150 nan 0.000 0.407 72 I N 1.532 122.118 120.570 0.027 0.000 2.468 72 I HA 0.626 4.796 4.170 -0.000 0.000 0.285 72 I C 0.425 176.559 176.117 0.029 0.000 1.039 72 I CA -0.142 61.174 61.300 0.027 0.000 1.074 72 I CB 1.999 40.014 38.000 0.026 0.000 1.228 72 I HN 0.950 nan 8.210 nan 0.000 0.436 73 G N 3.360 112.179 108.800 0.033 0.000 2.570 73 G HA2 0.379 4.338 3.960 -0.000 0.000 0.310 73 G HA3 0.379 4.338 3.960 -0.000 0.000 0.310 73 G C -1.188 173.743 174.900 0.052 0.000 1.266 73 G CA -0.404 44.719 45.100 0.039 0.000 0.825 73 G HN 0.280 nan 8.290 nan 0.000 0.483 74 T N 0.380 114.967 114.554 0.056 0.000 2.851 74 T HA 0.491 4.841 4.350 -0.000 0.000 0.298 74 T C -0.370 174.374 174.700 0.074 0.000 0.977 74 T CA 0.101 62.246 62.100 0.075 0.000 1.126 74 T CB 1.279 70.187 68.868 0.066 0.000 0.916 74 T HN 0.515 nan 8.240 nan 0.000 0.529 75 V N 5.258 125.237 119.914 0.108 0.000 2.482 75 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 75 V C -0.242 175.938 176.094 0.144 0.000 1.026 75 V CA -0.838 61.517 62.300 0.090 0.000 0.856 75 V CB 1.437 33.287 31.823 0.046 0.000 1.001 75 V HN 0.735 nan 8.190 nan 0.000 0.424 76 L N 5.415 126.696 121.223 0.095 0.000 2.305 76 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 76 L C -0.405 176.508 176.870 0.072 0.000 1.085 76 L CA -0.549 54.348 54.840 0.096 0.000 0.813 76 L CB 1.456 43.550 42.059 0.058 0.000 1.157 76 L HN 0.324 nan 8.230 nan 0.000 0.436 77 V N 2.448 122.415 119.914 0.087 0.000 2.495 77 V HA 0.946 5.066 4.120 -0.000 0.000 0.298 77 V C 0.419 176.506 176.094 -0.011 0.000 1.031 77 V CA -0.151 62.168 62.300 0.031 0.000 0.871 77 V CB 1.361 33.213 31.823 0.049 0.000 0.988 77 V HN 1.025 nan 8.190 nan 0.000 0.432 78 G N 4.931 113.717 108.800 -0.022 0.000 2.335 78 G HA2 0.340 4.300 3.960 -0.000 0.000 0.291 78 G HA3 0.340 4.300 3.960 -0.000 0.000 0.291 78 G C -3.090 171.798 174.900 -0.020 0.000 1.261 78 G CA -0.414 44.669 45.100 -0.028 0.000 0.871 78 G HN 0.420 nan 8.290 nan 0.000 0.491 79 P HA 0.194 nan 4.420 nan 0.000 0.231 79 P C -0.016 177.279 177.300 -0.007 0.000 1.756 79 P CA 0.520 63.615 63.100 -0.009 0.000 0.990 79 P CB -0.130 31.569 31.700 -0.002 0.000 1.973 80 T N 2.208 116.755 114.554 -0.012 0.000 2.799 80 T HA 0.330 4.680 4.350 -0.000 0.000 0.286 80 T C -1.324 173.367 174.700 -0.014 0.000 0.973 80 T CA -2.231 59.861 62.100 -0.014 0.000 1.035 80 T CB 0.863 69.721 68.868 -0.016 0.000 0.932 80 T HN 0.082 nan 8.240 nan 0.000 0.469 81 P HA 0.260 nan 4.420 nan 0.000 0.242 81 P C -0.298 176.994 177.300 -0.015 0.000 1.197 81 P CA 0.057 63.148 63.100 -0.014 0.000 0.765 81 P CB 0.036 31.727 31.700 -0.014 0.000 0.936 82 A N -0.224 122.586 122.820 -0.016 0.000 2.577 82 A HA 0.410 4.730 4.320 -0.000 0.000 0.297 82 A C -0.938 176.636 177.584 -0.016 0.000 1.060 82 A CA -0.716 51.311 52.037 -0.016 0.000 0.697 82 A CB 0.619 19.608 19.000 -0.017 0.000 1.281 82 A HN -0.176 nan 8.150 nan 0.000 0.402 83 N N 1.247 119.938 118.700 -0.015 0.000 2.420 83 N HA 0.400 5.140 4.740 -0.000 0.000 0.262 83 N C -0.805 174.697 175.510 -0.014 0.000 1.144 83 N CA 0.476 53.517 53.050 -0.015 0.000 0.952 83 N CB 0.456 38.934 38.487 -0.015 0.000 1.081 83 N HN 0.563 nan 8.380 nan 0.000 0.480 84 I N 3.326 123.888 120.570 -0.014 0.000 2.406 84 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 84 I C -0.229 175.882 176.117 -0.011 0.000 0.999 84 I CA -0.755 60.537 61.300 -0.014 0.000 1.124 84 I CB 1.739 39.727 38.000 -0.019 0.000 1.289 84 I HN 0.143 nan 8.210 nan 0.000 0.441 85 I N 5.579 126.143 120.570 -0.010 0.000 2.306 85 I HA 0.340 4.509 4.170 -0.000 0.000 0.288 85 I C 0.811 176.922 176.117 -0.009 0.000 1.036 85 I CA 0.007 61.303 61.300 -0.007 0.000 1.221 85 I CB 0.652 38.648 38.000 -0.006 0.000 1.385 85 I HN 0.598 nan 8.210 nan 0.000 0.472 86 G N 5.551 114.347 108.800 -0.007 0.000 2.535 86 G HA2 0.348 4.308 3.960 -0.000 0.000 0.303 86 G HA3 0.348 4.308 3.960 -0.000 0.000 0.303 86 G C 0.928 175.824 174.900 -0.007 0.000 1.237 86 G CA -0.518 44.577 45.100 -0.009 0.000 0.986 86 G HN 0.575 nan 8.290 nan 0.000 0.494 87 R N 0.130 120.626 120.500 -0.007 0.000 2.170 87 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 87 R C 2.417 178.716 176.300 -0.002 0.000 1.145 87 R CA 1.540 57.637 56.100 -0.005 0.000 0.984 87 R CB -0.168 30.130 30.300 -0.004 0.000 0.869 87 R HN 0.726 nan 8.270 nan 0.000 0.455 88 N N 1.092 119.794 118.700 0.003 0.000 2.205 88 N HA -0.198 4.541 4.740 -0.000 0.000 0.186 88 N C 1.545 177.059 175.510 0.006 0.000 1.015 88 N CA 1.504 54.559 53.050 0.008 0.000 0.862 88 N CB -0.253 38.243 38.487 0.015 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.218 121.006 121.223 0.003 0.000 2.425 89 L HA 0.215 4.555 4.340 -0.000 0.000 0.215 89 L C 2.468 179.330 176.870 -0.012 0.000 1.065 89 L CA 0.008 54.848 54.840 0.000 0.000 0.842 89 L CB -0.117 41.944 42.059 0.004 0.000 1.033 89 L HN 0.011 nan 8.230 nan 0.000 0.474 90 L N 0.203 121.416 121.223 -0.017 0.000 2.042 90 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 90 L C 2.833 179.680 176.870 -0.037 0.000 1.076 90 L CA 2.071 56.892 54.840 -0.031 0.000 0.749 90 L CB -0.910 41.134 42.059 -0.024 0.000 0.893 90 L HN 0.458 nan 8.230 nan 0.000 0.432 91 T N -3.557 110.984 114.554 -0.022 0.000 2.777 91 T HA -0.226 4.123 4.350 -0.000 0.000 0.266 91 T C 2.145 176.832 174.700 -0.021 0.000 1.040 91 T CA 1.463 63.552 62.100 -0.019 0.000 1.141 91 T CB -0.650 68.214 68.868 -0.006 0.000 0.868 91 T HN 0.414 nan 8.240 nan 0.000 0.444 92 Q N 2.045 121.836 119.800 -0.014 0.000 2.112 92 Q HA 0.034 4.374 4.340 -0.000 0.000 0.206 92 Q C 2.377 178.365 176.000 -0.019 0.000 0.987 92 Q CA 1.928 57.727 55.803 -0.006 0.000 0.858 92 Q CB -1.281 27.460 28.738 0.005 0.000 0.905 92 Q HN 1.053 nan 8.270 nan 0.000 0.420 93 I N -3.422 117.112 120.570 -0.059 0.000 3.749 93 I HA 0.544 4.714 4.170 -0.000 0.000 0.314 93 I C 1.129 177.119 176.117 -0.211 0.000 1.278 93 I CA 0.165 61.372 61.300 -0.155 0.000 1.158 93 I CB -0.623 37.227 38.000 -0.250 0.000 1.018 93 I HN 0.335 nan 8.210 nan 0.000 0.435 94 G N 2.000 110.740 108.800 -0.100 0.000 2.354 94 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.278 94 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.278 94 G C -0.254 174.589 174.900 -0.094 0.000 0.953 94 G CA 0.180 45.234 45.100 -0.075 0.000 1.346 94 G HN 0.677 nan 8.290 nan 0.000 0.467 95 C N 2.586 121.843 119.300 -0.072 0.000 2.455 95 C HA 0.992 5.452 4.460 -0.000 0.000 0.320 95 C C 0.606 175.583 174.990 -0.022 0.000 1.226 95 C CA 0.589 59.573 59.018 -0.057 0.000 1.569 95 C CB 1.090 28.791 27.740 -0.065 0.000 2.200 95 C HN 1.362 nan 8.230 nan 0.000 0.491 96 T N 3.498 118.049 114.554 -0.005 0.000 2.865 96 T HA 0.655 5.004 4.350 -0.000 0.000 0.294 96 T C -1.020 173.702 174.700 0.036 0.000 1.119 96 T CA -0.763 61.347 62.100 0.017 0.000 1.007 96 T CB 1.095 69.977 68.868 0.023 0.000 1.225 96 T HN 0.679 nan 8.240 nan 0.000 0.515 97 L N 1.652 122.912 121.223 0.062 0.000 2.325 97 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 97 L C -0.513 176.461 176.870 0.173 0.000 1.023 97 L CA -0.930 53.968 54.840 0.096 0.000 0.811 97 L CB 1.327 43.437 42.059 0.084 0.000 1.249 97 L HN 0.669 nan 8.230 nan 0.000 0.431 98 N N 3.416 122.248 118.700 0.219 0.000 2.287 98 N HA 0.687 5.426 4.740 -0.000 0.000 0.289 98 N C -1.176 174.572 175.510 0.397 0.000 1.066 98 N CA -0.322 52.877 53.050 0.249 0.000 0.841 98 N CB 2.793 41.347 38.487 0.112 0.000 1.599 98 N HN 0.444 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.956 119.950 0.010 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 58.007 58.000 0.012 0.000 1.383 99 F CB 0.000 39.006 39.000 0.010 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574