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 1bdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD SIVAGIELPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.324 177.300 0.039 0.000 1.155 1 P CA 0.000 63.130 63.100 0.049 0.000 0.800 1 P CB 0.000 31.733 31.700 0.056 0.000 0.726 2 Q N 0.137 119.961 119.800 0.040 0.000 2.305 2 Q HA 0.714 5.054 4.340 -0.000 0.000 0.271 2 Q C -1.230 174.798 176.000 0.048 0.000 1.046 2 Q CA -0.685 55.141 55.803 0.039 0.000 0.798 2 Q CB 2.892 31.655 28.738 0.042 0.000 1.286 2 Q HN 0.446 nan 8.270 nan 0.000 0.435 3 I N 0.760 121.356 120.570 0.044 0.000 2.512 3 I HA 0.409 4.579 4.170 -0.000 0.000 0.287 3 I C -1.204 174.936 176.117 0.038 0.000 1.069 3 I CA 0.239 61.569 61.300 0.050 0.000 1.056 3 I CB 1.935 39.960 38.000 0.042 0.000 1.229 3 I HN 0.655 nan 8.210 nan 0.000 0.429 4 T N 7.167 121.741 114.554 0.034 0.000 4.236 4 T HA -0.071 4.279 4.350 -0.000 0.000 0.355 4 T C 0.225 174.960 174.700 0.058 0.000 0.756 4 T CA 0.115 62.268 62.100 0.088 0.000 2.010 4 T CB -1.689 67.272 68.868 0.155 0.000 1.852 4 T HN 0.625 nan 8.240 nan 0.000 0.945 5 L N -0.417 120.747 121.223 -0.097 0.000 3.097 5 L HA 0.054 4.394 4.340 -0.000 0.000 0.268 5 L C 1.530 178.276 176.870 -0.207 0.000 1.180 5 L CA 0.729 55.478 54.840 -0.152 0.000 0.996 5 L CB -0.663 41.280 42.059 -0.192 0.000 1.306 5 L HN 0.609 nan 8.230 nan 0.000 0.413 6 W N -0.419 120.887 121.300 0.009 0.000 2.996 6 W HA 0.096 4.755 4.660 -0.001 0.000 0.270 6 W C 0.890 177.412 176.519 0.005 0.000 1.280 6 W CA -0.403 56.945 57.345 0.005 0.000 1.549 6 W CB 0.309 29.771 29.460 0.004 0.000 1.079 6 W HN 0.197 nan 8.180 nan 0.000 0.629 7 Q N 0.250 120.165 119.800 0.191 0.000 2.348 7 Q HA 0.428 4.768 4.340 -0.000 0.000 0.271 7 Q C -0.267 175.771 176.000 0.064 0.000 1.067 7 Q CA -1.140 54.732 55.803 0.115 0.000 0.839 7 Q CB 1.942 30.741 28.738 0.103 0.000 1.354 7 Q HN -0.153 nan 8.270 nan 0.000 0.447 8 R N 2.621 123.147 120.500 0.044 0.000 2.489 8 R HA 0.115 4.455 4.340 -0.000 0.000 0.287 8 R C -1.923 174.391 176.300 0.023 0.000 1.053 8 R CA -1.336 54.779 56.100 0.024 0.000 1.036 8 R CB 0.413 30.725 30.300 0.019 0.000 0.966 8 R HN 0.436 nan 8.270 nan 0.000 0.432 9 P HA 0.030 nan 4.420 nan 0.000 0.256 9 P C -0.896 176.415 177.300 0.018 0.000 1.688 9 P CA 0.316 63.426 63.100 0.018 0.000 1.162 9 P CB 0.067 31.773 31.700 0.010 0.000 1.870 10 L N 2.908 124.144 121.223 0.022 0.000 2.325 10 L HA 0.547 4.887 4.340 -0.000 0.000 0.279 10 L C 0.489 177.372 176.870 0.022 0.000 1.054 10 L CA -0.859 53.992 54.840 0.019 0.000 0.804 10 L CB 1.949 44.018 42.059 0.017 0.000 1.200 10 L HN 0.047 nan 8.230 nan 0.000 0.436 11 V N 1.030 120.956 119.914 0.021 0.000 3.040 11 V HA 0.510 4.630 4.120 -0.000 0.000 0.312 11 V C -0.276 175.829 176.094 0.018 0.000 1.115 11 V CA -0.427 61.888 62.300 0.026 0.000 0.998 11 V CB 2.892 34.737 31.823 0.037 0.000 1.042 11 V HN 0.795 nan 8.190 nan 0.000 0.433 12 T N 4.777 119.340 114.554 0.015 0.000 2.902 12 T HA 0.704 5.054 4.350 -0.000 0.000 0.283 12 T C -0.393 174.312 174.700 0.008 0.000 1.009 12 T CA -0.121 61.983 62.100 0.008 0.000 1.051 12 T CB 0.997 69.867 68.868 0.002 0.000 0.999 12 T HN 0.640 nan 8.240 nan 0.000 0.474 13 I N -0.908 119.664 120.570 0.003 0.000 2.785 13 I HA 0.781 4.951 4.170 -0.000 0.000 0.302 13 I C -0.854 175.260 176.117 -0.006 0.000 1.069 13 I CA -1.180 60.121 61.300 0.002 0.000 1.045 13 I CB 2.098 40.099 38.000 0.001 0.000 1.236 13 I HN 0.170 nan 8.210 nan 0.000 0.429 14 K N 5.405 125.800 120.400 -0.007 0.000 2.559 14 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 14 K C -1.807 174.784 176.600 -0.016 0.000 0.958 14 K CA -0.428 55.852 56.287 -0.013 0.000 0.901 14 K CB 1.767 34.260 32.500 -0.012 0.000 1.124 14 K HN 0.862 nan 8.250 nan 0.000 0.437 15 I N 1.930 122.485 120.570 -0.024 0.000 2.466 15 I HA 0.283 4.453 4.170 -0.000 0.000 0.279 15 I C 0.401 176.492 176.117 -0.044 0.000 1.033 15 I CA 0.089 61.369 61.300 -0.034 0.000 1.123 15 I CB 0.950 38.926 38.000 -0.040 0.000 1.237 15 I HN 0.800 nan 8.210 nan 0.000 0.460 16 G N 5.049 113.825 108.800 -0.040 0.000 2.350 16 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.298 16 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.298 16 G C 1.004 175.884 174.900 -0.035 0.000 1.037 16 G CA 0.376 45.451 45.100 -0.041 0.000 1.074 16 G HN 1.843 nan 8.290 nan 0.000 0.511 17 G N -1.307 107.477 108.800 -0.026 0.000 2.328 17 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 17 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 17 G C 0.482 175.369 174.900 -0.023 0.000 1.014 17 G CA 1.176 46.263 45.100 -0.022 0.000 0.620 17 G HN 1.287 nan 8.290 nan 0.000 0.530 18 Q N 0.113 119.896 119.800 -0.028 0.000 2.294 18 Q HA 0.635 4.975 4.340 -0.000 0.000 0.257 18 Q C -0.073 175.913 176.000 -0.023 0.000 0.955 18 Q CA -0.242 55.545 55.803 -0.027 0.000 0.936 18 Q CB 1.182 29.899 28.738 -0.035 0.000 1.188 18 Q HN 0.418 nan 8.270 nan 0.000 0.420 19 L N 3.329 124.541 121.223 -0.018 0.000 2.255 19 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 19 L C -0.150 176.712 176.870 -0.014 0.000 1.046 19 L CA -0.363 54.469 54.840 -0.015 0.000 0.816 19 L CB 0.441 42.492 42.059 -0.012 0.000 1.197 19 L HN 0.348 nan 8.230 nan 0.000 0.427 20 K N 1.861 122.253 120.400 -0.013 0.000 2.433 20 K HA 0.520 4.840 4.320 -0.000 0.000 0.252 20 K C -1.136 175.460 176.600 -0.007 0.000 1.015 20 K CA -0.742 55.538 56.287 -0.012 0.000 0.860 20 K CB 1.851 34.341 32.500 -0.016 0.000 1.359 20 K HN 0.422 nan 8.250 nan 0.000 0.452 21 E N 0.400 120.597 120.200 -0.004 0.000 2.179 21 E HA 0.723 5.073 4.350 -0.000 0.000 0.275 21 E C -1.533 175.067 176.600 0.001 0.000 0.945 21 E CA -0.863 55.538 56.400 0.000 0.000 0.792 21 E CB 1.478 31.179 29.700 0.001 0.000 1.125 21 E HN 0.577 nan 8.360 nan 0.000 0.397 22 A N 3.644 126.466 122.820 0.004 0.000 2.475 22 A HA 0.511 4.831 4.320 -0.000 0.000 0.301 22 A C -1.624 175.965 177.584 0.008 0.000 1.059 22 A CA -0.739 51.301 52.037 0.005 0.000 0.710 22 A CB 1.224 20.227 19.000 0.004 0.000 1.288 22 A HN 0.574 nan 8.150 nan 0.000 0.408 23 L N 1.972 123.199 121.223 0.006 0.000 2.326 23 L HA 0.493 4.832 4.340 -0.000 0.000 0.278 23 L C -0.875 175.999 176.870 0.007 0.000 1.092 23 L CA -0.442 54.402 54.840 0.007 0.000 0.810 23 L CB 0.752 42.814 42.059 0.004 0.000 1.153 23 L HN 0.521 nan 8.230 nan 0.000 0.439 24 L N 4.753 125.980 121.223 0.007 0.000 2.278 24 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 24 L C -0.220 176.650 176.870 0.001 0.000 1.072 24 L CA 0.191 55.033 54.840 0.005 0.000 0.819 24 L CB 0.289 42.351 42.059 0.004 0.000 1.176 24 L HN 0.580 nan 8.230 nan 0.000 0.435 25 D N 1.852 122.252 120.400 -0.000 0.000 2.453 25 D HA 0.172 4.812 4.640 -0.000 0.000 0.238 25 D C 1.142 177.441 176.300 -0.002 0.000 1.088 25 D CA -0.128 53.871 54.000 -0.001 0.000 0.854 25 D CB 1.600 42.401 40.800 0.000 0.000 1.076 25 D HN 0.648 nan 8.370 nan 0.000 0.533 26 T N -0.035 114.517 114.554 -0.004 0.000 2.995 26 T HA 0.055 4.405 4.350 -0.000 0.000 0.269 26 T C 1.328 176.027 174.700 -0.001 0.000 1.091 26 T CA 0.245 62.342 62.100 -0.005 0.000 1.128 26 T CB 0.187 69.052 68.868 -0.005 0.000 0.891 26 T HN 0.326 nan 8.240 nan 0.000 0.492 27 G N 0.629 109.429 108.800 0.000 0.000 4.486 27 G HA2 0.625 4.585 3.960 -0.000 0.000 0.306 27 G HA3 0.625 4.585 3.960 -0.000 0.000 0.306 27 G C -0.231 174.672 174.900 0.005 0.000 1.331 27 G CA -0.203 44.898 45.100 0.003 0.000 1.113 27 G HN 0.733 nan 8.290 nan 0.000 0.594 28 A N 0.280 123.103 122.820 0.006 0.000 2.442 28 A HA 0.550 4.870 4.320 -0.000 0.000 0.284 28 A C 0.174 177.764 177.584 0.010 0.000 1.058 28 A CA -0.544 51.499 52.037 0.009 0.000 0.738 28 A CB 1.163 20.168 19.000 0.008 0.000 1.242 28 A HN 0.085 nan 8.150 nan 0.000 0.421 29 D N 1.129 121.538 120.400 0.015 0.000 2.234 29 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 29 D C -0.112 176.198 176.300 0.017 0.000 0.962 29 D CA 1.510 55.519 54.000 0.015 0.000 0.855 29 D CB 0.271 41.083 40.800 0.019 0.000 0.951 29 D HN 0.691 nan 8.370 nan 0.000 0.500 30 D N -1.210 119.202 120.400 0.020 0.000 2.423 30 D HA 0.416 5.056 4.640 -0.000 0.000 0.235 30 D C -0.813 175.499 176.300 0.019 0.000 1.011 30 D CA -0.579 53.435 54.000 0.023 0.000 0.963 30 D CB 1.691 42.509 40.800 0.031 0.000 1.349 30 D HN -0.341 nan 8.370 nan 0.000 0.508 31 S N 0.580 116.293 115.700 0.020 0.000 2.437 31 S HA 0.586 5.056 4.470 -0.000 0.000 0.305 31 S C -0.598 174.012 174.600 0.018 0.000 1.109 31 S CA -0.671 57.539 58.200 0.016 0.000 1.099 31 S CB 0.501 63.710 63.200 0.014 0.000 1.004 31 S HN 0.401 nan 8.310 nan 0.000 0.475 32 I N 3.762 124.339 120.570 0.012 0.000 2.499 32 I HA 0.621 4.791 4.170 -0.000 0.000 0.288 32 I C -1.453 174.663 176.117 -0.000 0.000 1.048 32 I CA -0.702 60.604 61.300 0.010 0.000 1.062 32 I CB 1.143 39.151 38.000 0.014 0.000 1.238 32 I HN 0.352 nan 8.210 nan 0.000 0.426 33 V N 6.512 126.421 119.914 -0.008 0.000 2.815 33 V HA 0.851 4.971 4.120 -0.000 0.000 0.314 33 V C 0.040 176.120 176.094 -0.023 0.000 1.064 33 V CA -0.529 61.761 62.300 -0.017 0.000 0.952 33 V CB 1.697 33.506 31.823 -0.024 0.000 1.020 33 V HN 0.841 nan 8.190 nan 0.000 0.439 34 A N 1.641 124.446 122.820 -0.024 0.000 2.374 34 A HA 0.803 5.123 4.320 -0.000 0.000 0.317 34 A C 0.912 178.477 177.584 -0.031 0.000 1.094 34 A CA 0.106 52.127 52.037 -0.027 0.000 0.765 34 A CB 1.356 20.345 19.000 -0.020 0.000 1.268 34 A HN 2.084 nan 8.150 nan 0.000 0.438 35 G N 0.132 108.910 108.800 -0.036 0.000 2.225 35 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 35 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 35 G C 0.361 175.233 174.900 -0.045 0.000 0.988 35 G CA 0.411 45.489 45.100 -0.036 0.000 0.625 35 G HN 1.810 nan 8.290 nan 0.000 0.527 36 I N -1.169 119.366 120.570 -0.057 0.000 2.581 36 I HA 0.676 4.846 4.170 -0.000 0.000 0.288 36 I C 0.031 176.091 176.117 -0.094 0.000 1.047 36 I CA -0.764 60.492 61.300 -0.073 0.000 1.374 36 I CB 0.936 38.886 38.000 -0.084 0.000 1.423 36 I HN 0.041 nan 8.210 nan 0.000 0.549 37 E N 5.340 125.484 120.200 -0.094 0.000 2.055 37 E HA 0.449 4.798 4.350 -0.000 0.000 0.274 37 E C -1.253 175.253 176.600 -0.156 0.000 0.949 37 E CA -0.700 55.639 56.400 -0.102 0.000 0.775 37 E CB 1.899 31.561 29.700 -0.064 0.000 1.097 37 E HN 0.388 nan 8.360 nan 0.000 0.404 38 L N 5.525 126.597 121.223 -0.252 0.000 2.329 38 L HA 0.450 4.790 4.340 -0.000 0.000 0.279 38 L C -2.376 174.207 176.870 -0.480 0.000 1.014 38 L CA -1.870 52.691 54.840 -0.465 0.000 0.814 38 L CB 1.609 43.218 42.059 -0.750 0.000 1.257 38 L HN 0.347 nan 8.230 nan 0.000 0.424 39 P HA 0.663 nan 4.420 nan 0.000 0.280 39 P C -0.570 176.877 177.300 0.245 0.000 1.477 39 P CA -0.240 62.865 63.100 0.007 0.000 1.057 39 P CB 1.657 33.349 31.700 -0.013 0.000 1.181 40 G N 3.093 112.208 108.800 0.524 0.000 2.441 40 G HA2 0.104 4.064 3.960 -0.000 0.000 0.222 40 G HA3 0.104 4.064 3.960 -0.000 0.000 0.222 40 G C -1.390 173.746 174.900 0.393 0.000 1.254 40 G CA -0.894 44.477 45.100 0.451 0.000 0.959 40 G HN 0.443 nan 8.290 nan 0.000 0.474 41 R N 0.539 121.156 120.500 0.194 0.000 2.349 41 R HA 0.578 4.918 4.340 -0.000 0.000 0.299 41 R C -0.555 175.646 176.300 -0.166 0.000 1.027 41 R CA -0.325 55.760 56.100 -0.024 0.000 0.958 41 R CB 1.174 31.452 30.300 -0.037 0.000 1.047 41 R HN 0.684 nan 8.270 nan 0.000 0.468 42 W N 1.087 122.125 121.300 -0.437 0.000 3.127 42 W HA 0.469 5.129 4.660 -0.000 0.000 0.330 42 W C -1.181 175.185 176.519 -0.255 0.000 1.187 42 W CA -1.352 55.671 57.345 -0.536 0.000 1.198 42 W CB 0.778 29.718 29.460 -0.868 0.000 1.408 42 W HN 0.393 nan 8.180 nan 0.000 0.529 43 K N 4.511 124.917 120.400 0.009 0.000 2.281 43 K HA 0.324 4.644 4.320 -0.000 0.000 0.272 43 K C -2.210 174.450 176.600 0.100 0.000 1.048 43 K CA -1.724 54.550 56.287 -0.021 0.000 0.898 43 K CB 1.407 33.898 32.500 -0.015 0.000 1.128 43 K HN 0.025 nan 8.250 nan 0.000 0.460 44 P HA 0.070 nan 4.420 nan 0.000 0.270 44 P C -1.149 176.212 177.300 0.101 0.000 1.242 44 P CA -0.013 63.207 63.100 0.200 0.000 0.768 44 P CB 0.910 32.749 31.700 0.233 0.000 0.820 45 K N 3.030 123.486 120.400 0.093 0.000 2.295 45 K HA 0.594 4.914 4.320 -0.000 0.000 0.239 45 K C -0.400 176.235 176.600 0.059 0.000 0.991 45 K CA -1.210 55.112 56.287 0.057 0.000 0.845 45 K CB 1.275 33.805 32.500 0.050 0.000 1.197 45 K HN 0.331 nan 8.250 nan 0.000 0.441 46 M N 2.803 122.427 119.600 0.039 0.000 2.227 46 M HA 0.403 4.883 4.480 -0.000 0.000 0.335 46 M C -0.387 175.945 176.300 0.054 0.000 1.053 46 M CA -0.434 54.891 55.300 0.042 0.000 0.973 46 M CB 1.109 33.711 32.600 0.005 0.000 1.623 46 M HN 0.429 nan 8.290 nan 0.000 0.434 47 I N -0.400 120.226 120.570 0.093 0.000 2.750 47 I HA 1.046 5.216 4.170 -0.000 0.000 0.308 47 I C 0.116 176.365 176.117 0.221 0.000 1.016 47 I CA -0.751 60.618 61.300 0.115 0.000 1.098 47 I CB 1.954 40.008 38.000 0.089 0.000 1.279 47 I HN 0.633 nan 8.210 nan 0.000 0.454 48 G N 1.628 110.564 108.800 0.227 0.000 2.432 48 G HA2 0.776 4.736 3.960 -0.000 0.000 0.331 48 G HA3 0.776 4.736 3.960 -0.000 0.000 0.331 48 G C -0.686 174.308 174.900 0.156 0.000 1.170 48 G CA -0.571 44.748 45.100 0.366 0.000 0.943 48 G HN 1.120 nan 8.290 nan 0.000 0.483 49 G N -0.664 108.175 108.800 0.065 0.000 2.706 49 G HA2 0.565 4.525 3.960 -0.000 0.000 0.307 49 G HA3 0.565 4.525 3.960 -0.000 0.000 0.307 49 G C -0.932 173.872 174.900 -0.160 0.000 1.307 49 G CA -0.691 44.385 45.100 -0.040 0.000 0.790 49 G HN 1.205 nan 8.290 nan 0.000 0.503 50 I N -1.512 118.976 120.570 -0.137 0.000 2.325 50 I HA 0.614 4.784 4.170 -0.000 0.000 0.291 50 I C 1.131 177.115 176.117 -0.222 0.000 1.019 50 I CA 0.279 61.489 61.300 -0.150 0.000 1.302 50 I CB 1.052 39.004 38.000 -0.081 0.000 1.401 50 I HN 1.399 nan 8.210 nan 0.000 0.485 51 G N 3.479 112.101 108.800 -0.297 0.000 2.258 51 G HA2 0.033 3.993 3.960 -0.000 0.000 0.274 51 G HA3 0.033 3.993 3.960 -0.000 0.000 0.274 51 G C 0.275 174.923 174.900 -0.419 0.000 1.021 51 G CA 0.060 44.978 45.100 -0.303 0.000 0.798 51 G HN 1.675 nan 8.290 nan 0.000 0.507 52 G N -1.458 106.896 108.800 -0.744 0.000 2.717 52 G HA2 0.629 4.589 3.960 -0.000 0.000 0.300 52 G HA3 0.629 4.589 3.960 -0.000 0.000 0.300 52 G C -1.218 173.345 174.900 -0.562 0.000 1.424 52 G CA -0.806 43.921 45.100 -0.622 0.000 1.033 52 G HN 0.603 nan 8.290 nan 0.000 0.577 53 F N 1.872 121.826 119.950 0.007 0.000 2.539 53 F HA 0.742 5.270 4.527 0.001 0.000 0.318 53 F C 0.342 176.148 175.800 0.010 0.000 1.135 53 F CA -1.546 56.459 58.000 0.009 0.000 0.915 53 F CB 2.075 41.080 39.000 0.010 0.000 1.176 53 F HN 0.572 nan 8.300 nan 0.000 0.440 54 I N 0.012 120.691 120.570 0.182 0.000 2.752 54 I HA 0.504 4.674 4.170 -0.000 0.000 0.295 54 I C -0.864 175.308 176.117 0.092 0.000 1.219 54 I CA -1.167 60.196 61.300 0.104 0.000 1.030 54 I CB 2.314 40.349 38.000 0.057 0.000 1.259 54 I HN 0.203 nan 8.210 nan 0.000 0.423 55 K N 4.708 125.153 120.400 0.074 0.000 2.316 55 K HA 0.432 4.752 4.320 -0.000 0.000 0.289 55 K C -0.325 176.304 176.600 0.048 0.000 1.070 55 K CA -0.168 56.159 56.287 0.067 0.000 0.928 55 K CB 1.593 34.134 32.500 0.067 0.000 1.039 55 K HN 0.643 nan 8.250 nan 0.000 0.480 56 V N 1.238 121.186 119.914 0.055 0.000 3.093 56 V HA 0.601 4.721 4.120 -0.000 0.000 0.320 56 V C -0.025 176.100 176.094 0.051 0.000 1.093 56 V CA -1.110 61.214 62.300 0.040 0.000 1.016 56 V CB 1.772 33.624 31.823 0.049 0.000 1.096 56 V HN 0.597 nan 8.190 nan 0.000 0.452 57 R N 1.494 122.007 120.500 0.022 0.000 2.393 57 R HA 0.417 4.757 4.340 -0.000 0.000 0.315 57 R C -0.781 175.581 176.300 0.103 0.000 0.952 57 R CA -0.428 55.688 56.100 0.026 0.000 0.842 57 R CB 1.880 32.035 30.300 -0.242 0.000 1.163 57 R HN 0.889 nan 8.270 nan 0.000 0.450 58 Q N 3.646 123.530 119.800 0.141 0.000 2.349 58 Q HA 0.170 4.510 4.340 -0.000 0.000 0.254 58 Q C -1.441 174.640 176.000 0.136 0.000 0.980 58 Q CA -0.273 55.610 55.803 0.134 0.000 0.924 58 Q CB 0.673 29.472 28.738 0.101 0.000 1.209 58 Q HN 0.526 nan 8.270 nan 0.000 0.445 59 Y N 2.789 123.146 120.300 0.095 0.000 2.335 59 Y HA 0.267 4.817 4.550 -0.000 0.000 0.338 59 Y C -0.668 175.273 175.900 0.068 0.000 0.977 59 Y CA -0.490 57.670 58.100 0.101 0.000 1.114 59 Y CB 1.645 40.137 38.460 0.053 0.000 1.182 59 Y HN 0.673 nan 8.280 nan 0.000 0.463 60 D N 2.273 122.809 120.400 0.227 0.000 2.326 60 D HA 0.310 4.949 4.640 -0.000 0.000 0.248 60 D C -0.855 175.529 176.300 0.141 0.000 1.001 60 D CA -0.255 53.831 54.000 0.142 0.000 0.961 60 D CB 0.800 41.654 40.800 0.091 0.000 1.183 60 D HN 0.295 nan 8.370 nan 0.000 0.502 61 Q N 0.202 120.057 119.800 0.092 0.000 2.459 61 Q HA -0.143 4.197 4.340 -0.000 0.000 0.322 61 Q C -1.028 175.011 176.000 0.065 0.000 1.427 61 Q CA 0.654 56.500 55.803 0.071 0.000 0.861 61 Q CB -1.249 27.529 28.738 0.067 0.000 1.137 61 Q HN 0.388 nan 8.270 nan 0.000 0.394 62 I N 0.983 121.583 120.570 0.051 0.000 2.378 62 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 62 I C 0.527 176.650 176.117 0.010 0.000 0.992 62 I CA -1.204 60.107 61.300 0.018 0.000 1.154 62 I CB 1.392 39.389 38.000 -0.006 0.000 1.315 62 I HN 0.259 nan 8.210 nan 0.000 0.448 63 L N 8.121 129.346 121.223 0.003 0.000 2.305 63 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 63 L C -0.629 176.240 176.870 -0.003 0.000 1.085 63 L CA 0.284 55.127 54.840 0.005 0.000 0.813 63 L CB 0.789 42.851 42.059 0.005 0.000 1.157 63 L HN 0.579 nan 8.230 nan 0.000 0.436 64 I N 4.703 125.275 120.570 0.004 0.000 2.534 64 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 64 I C -1.103 175.023 176.117 0.014 0.000 1.077 64 I CA -0.460 60.841 61.300 0.003 0.000 1.051 64 I CB 1.429 39.430 38.000 0.002 0.000 1.234 64 I HN 0.720 nan 8.210 nan 0.000 0.425 65 E N 8.890 129.098 120.200 0.012 0.000 2.081 65 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 65 E C -1.398 175.218 176.600 0.027 0.000 0.986 65 E CA -0.554 55.858 56.400 0.020 0.000 0.796 65 E CB 1.000 30.703 29.700 0.004 0.000 1.085 65 E HN 0.601 nan 8.360 nan 0.000 0.398 66 I N 4.755 125.359 120.570 0.057 0.000 2.306 66 I HA 0.091 4.261 4.170 -0.000 0.000 0.288 66 I C 0.782 176.964 176.117 0.109 0.000 1.036 66 I CA -0.311 61.033 61.300 0.073 0.000 1.221 66 I CB 0.906 38.953 38.000 0.079 0.000 1.385 66 I HN 0.720 nan 8.210 nan 0.000 0.472 67 C N 5.775 125.106 119.300 0.052 0.000 4.274 67 C HA -0.200 4.260 4.460 -0.000 0.000 0.297 67 C C 1.437 176.350 174.990 -0.127 0.000 1.446 67 C CA 0.607 59.631 59.018 0.010 0.000 2.016 67 C CB -2.343 25.451 27.740 0.089 0.000 1.273 67 C HN 1.386 nan 8.230 nan 0.000 0.782 68 G N 0.291 109.023 108.800 -0.113 0.000 2.149 68 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.235 68 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.235 68 G C -0.283 174.452 174.900 -0.276 0.000 1.018 68 G CA 0.479 45.468 45.100 -0.184 0.000 0.728 68 G HN 1.125 nan 8.290 nan 0.000 0.508 69 H N -0.171 118.899 119.070 -0.001 0.000 2.589 69 H HA 0.447 5.003 4.556 -0.000 0.000 0.351 69 H C 0.009 175.336 175.328 -0.001 0.000 1.074 69 H CA -0.508 55.539 56.048 -0.000 0.000 1.203 69 H CB 1.632 31.394 29.762 0.000 0.000 1.558 69 H HN 0.230 nan 8.280 nan 0.000 0.522 70 K N 1.279 121.742 120.400 0.105 0.000 2.110 70 K HA 0.765 5.085 4.320 -0.000 0.000 0.263 70 K C -0.659 175.972 176.600 0.051 0.000 0.975 70 K CA -0.770 55.552 56.287 0.059 0.000 0.895 70 K CB 1.982 34.503 32.500 0.035 0.000 1.060 70 K HN 0.669 nan 8.250 nan 0.000 0.448 71 A N 2.681 125.522 122.820 0.036 0.000 2.517 71 A HA 0.564 4.883 4.320 -0.000 0.000 0.297 71 A C -1.236 176.360 177.584 0.021 0.000 1.050 71 A CA -0.708 51.345 52.037 0.026 0.000 0.694 71 A CB 0.886 19.900 19.000 0.023 0.000 1.277 71 A HN 0.670 nan 8.150 nan 0.000 0.400 72 I N 2.889 123.471 120.570 0.020 0.000 2.420 72 I HA 0.544 4.714 4.170 -0.000 0.000 0.282 72 I C 0.704 176.835 176.117 0.023 0.000 1.019 72 I CA -0.124 61.189 61.300 0.021 0.000 1.130 72 I CB 1.586 39.599 38.000 0.021 0.000 1.262 72 I HN 0.850 nan 8.210 nan 0.000 0.454 73 G N 4.025 112.841 108.800 0.026 0.000 3.291 73 G HA2 0.604 4.564 3.960 -0.000 0.000 0.173 73 G HA3 0.604 4.564 3.960 -0.000 0.000 0.173 73 G C -0.913 174.012 174.900 0.042 0.000 1.099 73 G CA -0.166 44.952 45.100 0.029 0.000 0.794 73 G HN 0.317 nan 8.290 nan 0.000 0.651 74 T N 0.055 114.636 114.554 0.045 0.000 2.881 74 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 74 T C -1.104 173.630 174.700 0.056 0.000 1.000 74 T CA -0.218 61.920 62.100 0.064 0.000 0.978 74 T CB 1.935 70.840 68.868 0.062 0.000 0.997 74 T HN 0.371 nan 8.240 nan 0.000 0.443 75 V N 4.288 124.243 119.914 0.069 0.000 2.656 75 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 75 V C -0.591 175.549 176.094 0.076 0.000 1.051 75 V CA -0.936 61.393 62.300 0.048 0.000 0.893 75 V CB 1.825 33.656 31.823 0.013 0.000 0.999 75 V HN 0.722 nan 8.190 nan 0.000 0.426 76 L N 4.608 125.864 121.223 0.055 0.000 2.309 76 L HA 0.682 5.021 4.340 -0.000 0.000 0.282 76 L C -0.522 176.364 176.870 0.027 0.000 1.036 76 L CA -0.841 54.034 54.840 0.059 0.000 0.806 76 L CB 1.751 43.839 42.059 0.048 0.000 1.220 76 L HN 0.322 nan 8.230 nan 0.000 0.429 77 V N 1.665 121.589 119.914 0.017 0.000 2.472 77 V HA 0.907 5.027 4.120 -0.000 0.000 0.290 77 V C 0.484 176.560 176.094 -0.030 0.000 1.037 77 V CA -0.243 62.042 62.300 -0.026 0.000 0.908 77 V CB 1.266 33.053 31.823 -0.059 0.000 0.985 77 V HN 0.972 nan 8.190 nan 0.000 0.454 78 G N 4.112 112.896 108.800 -0.027 0.000 2.559 78 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 78 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 78 G C -3.071 171.818 174.900 -0.017 0.000 1.424 78 G CA -0.741 44.348 45.100 -0.019 0.000 0.786 78 G HN 0.463 nan 8.290 nan 0.000 0.485 79 P HA 0.173 nan 4.420 nan 0.000 0.226 79 P C 0.110 177.406 177.300 -0.007 0.000 1.783 79 P CA 0.229 63.323 63.100 -0.010 0.000 0.980 79 P CB 0.028 31.724 31.700 -0.006 0.000 1.967 80 T N 2.150 116.699 114.554 -0.008 0.000 2.909 80 T HA 0.279 4.629 4.350 -0.000 0.000 0.289 80 T C -0.693 174.002 174.700 -0.009 0.000 1.005 80 T CA -1.786 60.310 62.100 -0.007 0.000 1.084 80 T CB 0.591 69.456 68.868 -0.004 0.000 0.975 80 T HN 0.093 nan 8.240 nan 0.000 0.509 81 P HA -0.013 nan 4.420 nan 0.000 0.213 81 P C 0.060 177.356 177.300 -0.007 0.000 1.170 81 P CA 0.916 64.011 63.100 -0.009 0.000 0.902 81 P CB 0.053 31.746 31.700 -0.010 0.000 0.789 82 V N 0.334 120.244 119.914 -0.006 0.000 2.823 82 V HA 0.289 4.408 4.120 -0.000 0.000 0.312 82 V C -0.097 175.995 176.094 -0.004 0.000 1.072 82 V CA -0.983 61.315 62.300 -0.005 0.000 0.937 82 V CB 1.873 33.694 31.823 -0.003 0.000 1.013 82 V HN -0.023 nan 8.190 nan 0.000 0.430 83 N N 2.549 121.247 118.700 -0.004 0.000 2.514 83 N HA 0.549 5.289 4.740 -0.000 0.000 0.277 83 N C -0.790 174.720 175.510 -0.001 0.000 1.126 83 N CA -0.015 53.032 53.050 -0.004 0.000 0.978 83 N CB 1.367 39.851 38.487 -0.005 0.000 1.106 83 N HN 0.526 nan 8.380 nan 0.000 0.461 84 I N 2.098 122.668 120.570 0.001 0.000 2.530 84 I HA 0.353 4.523 4.170 -0.000 0.000 0.297 84 I C -0.355 175.765 176.117 0.005 0.000 1.011 84 I CA -0.671 60.631 61.300 0.003 0.000 1.107 84 I CB 1.885 39.887 38.000 0.004 0.000 1.285 84 I HN 0.173 nan 8.210 nan 0.000 0.436 85 I N 4.984 125.557 120.570 0.005 0.000 2.464 85 I HA 0.364 4.534 4.170 -0.000 0.000 0.277 85 I C 0.591 176.711 176.117 0.004 0.000 1.040 85 I CA -0.059 61.245 61.300 0.006 0.000 1.153 85 I CB 0.652 38.657 38.000 0.008 0.000 1.274 85 I HN 0.640 nan 8.210 nan 0.000 0.469 86 G N 4.860 113.664 108.800 0.006 0.000 2.537 86 G HA2 0.375 4.335 3.960 -0.000 0.000 0.297 86 G HA3 0.375 4.335 3.960 -0.000 0.000 0.297 86 G C 0.967 175.868 174.900 0.002 0.000 1.310 86 G CA -0.475 44.628 45.100 0.005 0.000 1.027 86 G HN 0.526 nan 8.290 nan 0.000 0.505 87 R N 0.172 120.672 120.500 0.001 0.000 2.133 87 R HA -0.190 4.150 4.340 -0.000 0.000 0.247 87 R C 2.360 178.659 176.300 -0.002 0.000 1.151 87 R CA 1.761 57.859 56.100 -0.003 0.000 0.971 87 R CB -0.296 30.002 30.300 -0.003 0.000 0.866 87 R HN 0.721 nan 8.270 nan 0.000 0.447 88 N N 1.027 119.730 118.700 0.004 0.000 2.348 88 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 88 N C 1.532 177.045 175.510 0.005 0.000 1.019 88 N CA 1.415 54.469 53.050 0.007 0.000 0.880 88 N CB -0.272 38.223 38.487 0.014 0.000 0.965 88 N HN 0.319 nan 8.380 nan 0.000 0.437 89 L N -0.375 120.850 121.223 0.003 0.000 2.388 89 L HA 0.236 4.576 4.340 -0.000 0.000 0.209 89 L C 2.365 179.229 176.870 -0.010 0.000 1.061 89 L CA -0.025 54.816 54.840 0.001 0.000 0.834 89 L CB -0.119 41.944 42.059 0.006 0.000 1.029 89 L HN -0.024 nan 8.230 nan 0.000 0.473 90 L N 0.210 121.425 121.223 -0.014 0.000 2.127 90 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 90 L C 2.753 179.601 176.870 -0.037 0.000 1.089 90 L CA 1.993 56.816 54.840 -0.027 0.000 0.757 90 L CB -1.026 41.019 42.059 -0.022 0.000 0.899 90 L HN 0.476 nan 8.230 nan 0.000 0.434 91 T N -3.314 111.224 114.554 -0.027 0.000 2.737 91 T HA -0.222 4.128 4.350 -0.000 0.000 0.265 91 T C 1.787 176.468 174.700 -0.032 0.000 1.038 91 T CA 0.943 63.026 62.100 -0.028 0.000 1.144 91 T CB -0.350 68.508 68.868 -0.018 0.000 0.866 91 T HN 0.358 nan 8.240 nan 0.000 0.434 92 Q N 1.117 120.902 119.800 -0.024 0.000 2.084 92 Q HA -0.010 4.329 4.340 -0.000 0.000 0.202 92 Q C 2.510 178.486 176.000 -0.041 0.000 0.978 92 Q CA 1.655 57.446 55.803 -0.021 0.000 0.844 92 Q CB -0.547 28.186 28.738 -0.007 0.000 0.898 92 Q HN 0.841 nan 8.270 nan 0.000 0.426 93 I N -3.442 117.089 120.570 -0.065 0.000 3.444 93 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 93 I C 0.963 176.971 176.117 -0.183 0.000 1.302 93 I CA 0.778 61.992 61.300 -0.143 0.000 1.368 93 I CB -0.294 37.601 38.000 -0.176 0.000 1.048 93 I HN 0.213 nan 8.210 nan 0.000 0.487 94 G N 1.247 109.982 108.800 -0.109 0.000 2.147 94 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 94 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 94 G C 0.344 175.190 174.900 -0.090 0.000 1.005 94 G CA 0.066 45.111 45.100 -0.093 0.000 0.713 94 G HN 0.628 nan 8.290 nan 0.000 0.515 95 C N 2.287 121.534 119.300 -0.088 0.000 2.648 95 C HA 0.662 5.122 4.460 -0.000 0.000 0.419 95 C C 1.178 176.135 174.990 -0.055 0.000 1.352 95 C CA 0.911 59.886 59.018 -0.071 0.000 1.816 95 C CB -0.731 26.972 27.740 -0.061 0.000 2.598 95 C HN 1.008 nan 8.230 nan 0.000 0.598 96 T N 5.372 119.895 114.554 -0.051 0.000 2.900 96 T HA 0.568 4.918 4.350 -0.000 0.000 0.295 96 T C -0.838 173.829 174.700 -0.054 0.000 1.044 96 T CA -0.847 61.220 62.100 -0.055 0.000 0.995 96 T CB 1.414 70.248 68.868 -0.057 0.000 1.072 96 T HN 0.552 nan 8.240 nan 0.000 0.473 97 L N 2.657 123.836 121.223 -0.072 0.000 2.289 97 L HA 0.579 4.919 4.340 -0.000 0.000 0.285 97 L C -0.517 176.280 176.870 -0.123 0.000 1.049 97 L CA -0.266 54.530 54.840 -0.074 0.000 0.804 97 L CB 0.563 42.578 42.059 -0.074 0.000 1.195 97 L HN 0.779 nan 8.230 nan 0.000 0.428 98 N N 4.823 123.471 118.700 -0.086 0.000 2.277 98 N HA 0.711 5.451 4.740 -0.000 0.000 0.286 98 N C -1.442 174.081 175.510 0.021 0.000 1.140 98 N CA -0.338 52.645 53.050 -0.112 0.000 0.799 98 N CB 2.688 41.147 38.487 -0.046 0.000 1.596 98 N HN 0.452 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574