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 3ggx_1_H DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.715 31.700 0.026 0.000 0.726 2 Q N 1.590 121.401 119.800 0.018 0.000 2.372 2 Q HA 0.572 4.912 4.340 0.000 0.000 0.259 2 Q C -0.919 175.093 176.000 0.019 0.000 0.993 2 Q CA -0.626 55.186 55.803 0.015 0.000 0.854 2 Q CB 0.759 29.511 28.738 0.022 0.000 1.231 2 Q HN 0.410 nan 8.270 nan 0.000 0.462 3 I N 3.844 124.418 120.570 0.006 0.000 2.331 3 I HA 0.233 4.403 4.170 0.000 0.000 0.292 3 I C 0.540 176.649 176.117 -0.014 0.000 0.998 3 I CA -0.501 60.803 61.300 0.006 0.000 1.267 3 I CB 1.632 39.628 38.000 -0.007 0.000 1.386 3 I HN 0.623 nan 8.210 nan 0.000 0.476 4 T N 3.948 118.505 114.554 0.004 0.000 2.918 4 T HA 0.502 4.852 4.350 0.000 0.000 0.283 4 T C 0.415 175.039 174.700 -0.127 0.000 1.001 4 T CA -0.776 61.274 62.100 -0.083 0.000 1.041 4 T CB 1.267 70.136 68.868 0.001 0.000 1.028 4 T HN 0.457 nan 8.240 nan 0.000 0.511 5 L N 0.743 121.785 121.223 -0.301 0.000 2.848 5 L HA 0.307 4.647 4.340 0.000 0.000 0.240 5 L C 1.138 177.881 176.870 -0.213 0.000 1.232 5 L CA -0.637 54.068 54.840 -0.226 0.000 1.031 5 L CB -0.570 41.349 42.059 -0.232 0.000 1.338 5 L HN 0.777 nan 8.230 nan 0.000 0.509 6 W N 0.537 121.830 121.300 -0.013 0.000 2.374 6 W HA -0.087 4.573 4.660 0.000 0.000 0.288 6 W C 1.611 178.122 176.519 -0.012 0.000 1.218 6 W CA 0.461 57.799 57.345 -0.011 0.000 1.245 6 W CB 0.057 29.513 29.460 -0.008 0.000 1.126 6 W HN 0.292 nan 8.180 nan 0.000 0.545 7 Q N -1.105 118.812 119.800 0.195 0.000 3.105 7 Q HA 0.405 4.745 4.340 0.000 0.000 0.280 7 Q C -0.361 175.665 176.000 0.044 0.000 1.042 7 Q CA -1.128 54.739 55.803 0.106 0.000 0.857 7 Q CB 1.162 29.959 28.738 0.099 0.000 1.468 7 Q HN -0.234 nan 8.270 nan 0.000 0.494 8 R N 2.332 122.850 120.500 0.030 0.000 2.248 8 R HA 0.195 4.535 4.340 0.000 0.000 0.328 8 R C -2.067 174.237 176.300 0.006 0.000 1.067 8 R CA -1.470 54.635 56.100 0.008 0.000 0.924 8 R CB 0.353 30.656 30.300 0.005 0.000 1.013 8 R HN 0.290 nan 8.270 nan 0.000 0.454 9 P HA -0.066 nan 4.420 nan 0.000 0.232 9 P C -0.731 176.566 177.300 -0.006 0.000 1.606 9 P CA 0.408 63.504 63.100 -0.008 0.000 1.105 9 P CB 0.010 31.696 31.700 -0.023 0.000 1.919 10 L N 2.830 124.054 121.223 0.002 0.000 2.290 10 L HA 0.356 4.697 4.340 0.000 0.000 0.284 10 L C 0.883 177.756 176.870 0.004 0.000 1.078 10 L CA -0.499 54.341 54.840 0.001 0.000 0.815 10 L CB 1.344 43.405 42.059 0.003 0.000 1.162 10 L HN 0.122 nan 8.230 nan 0.000 0.435 11 V N -0.596 119.319 119.914 0.002 0.000 3.130 11 V HA 0.623 4.743 4.120 0.000 0.000 0.310 11 V C -0.148 175.949 176.094 0.005 0.000 1.158 11 V CA -0.718 61.585 62.300 0.006 0.000 1.029 11 V CB 1.989 33.815 31.823 0.005 0.000 1.057 11 V HN 0.607 nan 8.190 nan 0.000 0.436 12 T N 4.438 118.997 114.554 0.010 0.000 2.780 12 T HA 0.651 5.002 4.350 0.000 0.000 0.294 12 T C 0.076 174.782 174.700 0.010 0.000 0.949 12 T CA 0.104 62.209 62.100 0.008 0.000 1.074 12 T CB 0.335 69.209 68.868 0.010 0.000 0.910 12 T HN 0.985 nan 8.240 nan 0.000 0.501 13 I N -0.292 120.280 120.570 0.005 0.000 2.910 13 I HA 0.764 4.935 4.170 0.000 0.000 0.310 13 I C -0.581 175.536 176.117 0.000 0.000 1.043 13 I CA -1.285 60.018 61.300 0.005 0.000 1.053 13 I CB 2.180 40.180 38.000 -0.000 0.000 1.242 13 I HN 0.388 nan 8.210 nan 0.000 0.452 14 K N 5.297 125.697 120.400 0.001 0.000 2.397 14 K HA 0.713 5.033 4.320 0.000 0.000 0.253 14 K C -1.838 174.755 176.600 -0.011 0.000 0.932 14 K CA -0.715 55.569 56.287 -0.005 0.000 0.795 14 K CB 2.421 34.920 32.500 -0.002 0.000 1.159 14 K HN 0.873 nan 8.250 nan 0.000 0.424 15 I N 1.670 122.228 120.570 -0.019 0.000 2.841 15 I HA 0.354 4.524 4.170 0.000 0.000 0.298 15 I C 0.338 176.433 176.117 -0.036 0.000 1.304 15 I CA 0.128 61.410 61.300 -0.029 0.000 1.019 15 I CB 2.014 39.990 38.000 -0.040 0.000 1.282 15 I HN 0.862 nan 8.210 nan 0.000 0.432 16 G N 4.114 112.890 108.800 -0.040 0.000 2.212 16 G HA2 -0.131 3.829 3.960 0.000 0.000 0.267 16 G HA3 -0.131 3.829 3.960 0.000 0.000 0.267 16 G C 1.171 176.055 174.900 -0.027 0.000 1.002 16 G CA 0.954 46.029 45.100 -0.041 0.000 0.729 16 G HN 2.249 nan 8.290 nan 0.000 0.517 17 G N -1.828 106.960 108.800 -0.021 0.000 2.253 17 G HA2 -0.291 3.669 3.960 0.000 0.000 0.251 17 G HA3 -0.291 3.669 3.960 0.000 0.000 0.251 17 G C 0.428 175.319 174.900 -0.015 0.000 0.998 17 G CA 1.154 46.245 45.100 -0.015 0.000 0.621 17 G HN 1.149 nan 8.290 nan 0.000 0.524 18 Q N 0.021 119.810 119.800 -0.019 0.000 2.306 18 Q HA 0.652 4.992 4.340 0.000 0.000 0.241 18 Q C 0.369 176.359 176.000 -0.016 0.000 0.948 18 Q CA -0.382 55.411 55.803 -0.018 0.000 0.886 18 Q CB 1.252 29.976 28.738 -0.024 0.000 1.227 18 Q HN 0.381 nan 8.270 nan 0.000 0.457 19 L N 2.477 123.693 121.223 -0.012 0.000 2.292 19 L HA 0.421 4.761 4.340 0.000 0.000 0.284 19 L C -0.123 176.740 176.870 -0.012 0.000 1.065 19 L CA -0.074 54.760 54.840 -0.010 0.000 0.806 19 L CB 0.644 42.699 42.059 -0.006 0.000 1.175 19 L HN 0.514 nan 8.230 nan 0.000 0.431 20 K N 2.243 122.637 120.400 -0.011 0.000 2.480 20 K HA 0.445 4.765 4.320 0.000 0.000 0.258 20 K C -1.229 175.366 176.600 -0.008 0.000 0.990 20 K CA -0.877 55.402 56.287 -0.012 0.000 0.857 20 K CB 2.769 35.258 32.500 -0.018 0.000 1.384 20 K HN 0.432 nan 8.250 nan 0.000 0.446 21 E N 0.873 121.068 120.200 -0.009 0.000 2.171 21 E HA 0.595 4.945 4.350 0.000 0.000 0.271 21 E C -1.674 174.921 176.600 -0.009 0.000 0.916 21 E CA -0.668 55.729 56.400 -0.006 0.000 0.774 21 E CB 1.571 31.268 29.700 -0.005 0.000 1.128 21 E HN 0.637 nan 8.360 nan 0.000 0.403 22 A N 3.935 126.751 122.820 -0.007 0.000 2.454 22 A HA 0.533 4.853 4.320 0.000 0.000 0.302 22 A C -1.644 175.934 177.584 -0.010 0.000 1.079 22 A CA -0.783 51.248 52.037 -0.010 0.000 0.731 22 A CB 1.358 20.352 19.000 -0.011 0.000 1.299 22 A HN 0.590 nan 8.150 nan 0.000 0.413 23 L N 1.657 122.872 121.223 -0.013 0.000 2.265 23 L HA 0.475 4.815 4.340 0.000 0.000 0.288 23 L C -0.641 176.218 176.870 -0.018 0.000 1.058 23 L CA -0.191 54.640 54.840 -0.015 0.000 0.809 23 L CB 0.584 42.633 42.059 -0.017 0.000 1.179 23 L HN 0.582 nan 8.230 nan 0.000 0.429 24 L N 5.100 126.311 121.223 -0.020 0.000 2.454 24 L HA 0.200 4.540 4.340 0.000 0.000 0.284 24 L C -0.385 176.468 176.870 -0.029 0.000 1.139 24 L CA -0.027 54.798 54.840 -0.025 0.000 0.911 24 L CB -0.121 41.921 42.059 -0.028 0.000 1.262 24 L HN 0.600 nan 8.230 nan 0.000 0.453 25 D N 1.828 122.211 120.400 -0.027 0.000 2.454 25 D HA 0.107 4.747 4.640 0.000 0.000 0.225 25 D C 1.270 177.552 176.300 -0.030 0.000 1.081 25 D CA -0.415 53.567 54.000 -0.030 0.000 0.864 25 D CB 1.424 42.207 40.800 -0.028 0.000 1.040 25 D HN 0.519 nan 8.370 nan 0.000 0.517 26 T N -0.091 114.442 114.554 -0.035 0.000 3.072 26 T HA 0.062 4.412 4.350 0.000 0.000 0.266 26 T C 1.498 176.180 174.700 -0.031 0.000 1.127 26 T CA 0.343 62.423 62.100 -0.032 0.000 1.107 26 T CB 0.099 68.944 68.868 -0.038 0.000 0.910 26 T HN 0.307 nan 8.240 nan 0.000 0.513 27 G N 0.522 109.301 108.800 -0.035 0.000 3.518 27 G HA2 0.590 4.550 3.960 0.000 0.000 0.273 27 G HA3 0.590 4.550 3.960 0.000 0.000 0.273 27 G C 0.104 174.986 174.900 -0.029 0.000 1.199 27 G CA -0.111 44.968 45.100 -0.034 0.000 0.899 27 G HN 0.781 nan 8.290 nan 0.000 0.533 28 A N -0.273 122.533 122.820 -0.023 0.000 2.356 28 A HA 0.576 4.896 4.320 0.000 0.000 0.310 28 A C 0.516 178.095 177.584 -0.008 0.000 1.075 28 A CA -0.544 51.483 52.037 -0.018 0.000 0.746 28 A CB 1.278 20.267 19.000 -0.018 0.000 1.221 28 A HN 0.055 nan 8.150 nan 0.000 0.443 29 D N 0.706 121.106 120.400 -0.001 0.000 2.183 29 D HA -0.033 4.607 4.640 0.000 0.000 0.203 29 D C -0.209 176.099 176.300 0.012 0.000 0.969 29 D CA 1.427 55.432 54.000 0.008 0.000 0.842 29 D CB 0.397 41.208 40.800 0.017 0.000 0.957 29 D HN 0.625 nan 8.370 nan 0.000 0.484 30 D N -0.438 119.969 120.400 0.012 0.000 2.450 30 D HA 0.272 4.913 4.640 0.000 0.000 0.238 30 D C -0.301 176.005 176.300 0.010 0.000 1.020 30 D CA -0.294 53.717 54.000 0.018 0.000 1.010 30 D CB 1.778 42.594 40.800 0.028 0.000 1.342 30 D HN -0.275 nan 8.370 nan 0.000 0.530 31 T N 0.351 114.914 114.554 0.015 0.000 2.829 31 T HA 0.481 4.831 4.350 0.000 0.000 0.282 31 T C -0.319 174.386 174.700 0.009 0.000 0.990 31 T CA -0.490 61.615 62.100 0.008 0.000 1.028 31 T CB 1.178 70.052 68.868 0.010 0.000 0.951 31 T HN 0.019 nan 8.240 nan 0.000 0.460 32 V N 5.091 125.004 119.914 -0.001 0.000 2.462 32 V HA 0.371 4.491 4.120 0.000 0.000 0.288 32 V C -0.324 175.761 176.094 -0.015 0.000 1.020 32 V CA -0.746 61.551 62.300 -0.005 0.000 0.857 32 V CB 1.189 33.006 31.823 -0.009 0.000 1.013 32 V HN 0.741 nan 8.190 nan 0.000 0.431 33 L N 2.993 124.204 121.223 -0.020 0.000 2.379 33 L HA 0.529 4.870 4.340 0.000 0.000 0.269 33 L C 0.758 177.605 176.870 -0.038 0.000 1.084 33 L CA -0.646 54.175 54.840 -0.033 0.000 0.802 33 L CB 1.485 43.515 42.059 -0.048 0.000 1.175 33 L HN 0.583 nan 8.230 nan 0.000 0.448 34 E N 0.601 120.779 120.200 -0.037 0.000 2.422 34 E HA -0.046 4.304 4.350 0.000 0.000 0.260 34 E C -0.401 176.170 176.600 -0.048 0.000 1.108 34 E CA -0.208 56.169 56.400 -0.038 0.000 0.943 34 E CB 0.427 30.108 29.700 -0.032 0.000 0.961 34 E HN 0.321 nan 8.360 nan 0.000 0.443 35 E N 2.122 122.294 120.200 -0.047 0.000 2.652 35 E HA -0.046 4.305 4.350 0.000 0.000 0.255 35 E C -0.418 176.151 176.600 -0.051 0.000 0.952 35 E CA 0.880 57.248 56.400 -0.054 0.000 0.947 35 E CB 0.072 29.745 29.700 -0.045 0.000 0.912 35 E HN 0.441 nan 8.360 nan 0.000 0.489 36 M N 0.645 120.207 119.600 -0.063 0.000 3.604 36 M HA 0.607 5.087 4.480 0.000 0.000 0.301 36 M C -1.184 175.073 176.300 -0.072 0.000 1.414 36 M CA -0.703 54.558 55.300 -0.064 0.000 0.860 36 M CB 0.762 33.315 32.600 -0.078 0.000 1.797 36 M HN 0.304 nan 8.290 nan 0.000 0.489 37 S N 0.996 116.650 115.700 -0.077 0.000 2.475 37 S HA 0.879 5.349 4.470 0.000 0.000 0.298 37 S C -0.914 173.596 174.600 -0.151 0.000 1.119 37 S CA -0.730 57.430 58.200 -0.066 0.000 1.085 37 S CB 0.896 64.081 63.200 -0.025 0.000 1.028 37 S HN 0.594 nan 8.310 nan 0.000 0.489 38 L N 3.262 124.380 121.223 -0.176 0.000 2.526 38 L HA 0.421 4.762 4.340 0.000 0.000 0.263 38 L C -2.452 174.388 176.870 -0.050 0.000 0.943 38 L CA -1.833 52.814 54.840 -0.322 0.000 0.859 38 L CB 2.527 44.006 42.059 -0.968 0.000 1.313 38 L HN 0.460 nan 8.230 nan 0.000 0.406 39 P HA 0.111 nan 4.420 nan 0.000 0.263 39 P C 0.376 177.800 177.300 0.206 0.000 1.168 39 P CA 0.876 64.029 63.100 0.089 0.000 0.759 39 P CB 0.481 32.212 31.700 0.051 0.000 0.782 40 G N 2.816 111.728 108.800 0.185 0.000 2.681 40 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 40 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 40 G C -0.672 174.361 174.900 0.222 0.000 1.353 40 G CA -0.701 44.507 45.100 0.181 0.000 0.872 40 G HN 0.705 nan 8.290 nan 0.000 0.557 41 R N -0.227 120.339 120.500 0.110 0.000 2.528 41 R HA 0.594 4.935 4.340 0.000 0.000 0.271 41 R C 0.259 176.525 176.300 -0.058 0.000 1.056 41 R CA -0.043 56.059 56.100 0.003 0.000 1.117 41 R CB 0.900 31.147 30.300 -0.089 0.000 1.085 41 R HN 0.724 nan 8.270 nan 0.000 0.530 42 W N 0.717 121.835 121.300 -0.303 0.000 2.761 42 W HA 0.533 5.194 4.660 0.000 0.000 0.340 42 W C -1.142 175.227 176.519 -0.249 0.000 1.072 42 W CA -1.114 55.944 57.345 -0.479 0.000 1.215 42 W CB 0.533 29.513 29.460 -0.799 0.000 1.420 42 W HN 0.283 nan 8.180 nan 0.000 0.519 43 K N 3.330 123.750 120.400 0.034 0.000 2.110 43 K HA 0.381 4.701 4.320 0.000 0.000 0.263 43 K C -2.106 174.609 176.600 0.191 0.000 0.975 43 K CA -1.574 54.710 56.287 -0.003 0.000 0.895 43 K CB 1.442 33.938 32.500 -0.006 0.000 1.060 43 K HN 0.112 nan 8.250 nan 0.000 0.448 44 P HA 0.107 nan 4.420 nan 0.000 0.274 44 P C -1.301 176.091 177.300 0.153 0.000 1.231 44 P CA -0.253 62.987 63.100 0.233 0.000 0.790 44 P CB 0.818 32.579 31.700 0.102 0.000 0.951 45 K N 1.404 121.894 120.400 0.150 0.000 2.589 45 K HA 0.462 4.783 4.320 0.000 0.000 0.265 45 K C -1.365 175.291 176.600 0.095 0.000 0.935 45 K CA -0.527 55.819 56.287 0.098 0.000 0.850 45 K CB 1.327 33.882 32.500 0.091 0.000 1.372 45 K HN 0.321 nan 8.250 nan 0.000 0.420 46 M N 5.350 125.005 119.600 0.091 0.000 2.508 46 M HA 0.564 5.045 4.480 0.000 0.000 0.327 46 M C -0.440 175.992 176.300 0.221 0.000 1.160 46 M CA -1.039 54.345 55.300 0.141 0.000 0.980 46 M CB 1.498 34.159 32.600 0.100 0.000 1.693 46 M HN 0.664 nan 8.290 nan 0.000 0.452 47 I N -1.001 119.732 120.570 0.271 0.000 2.656 47 I HA 0.892 5.062 4.170 0.000 0.000 0.292 47 I C -0.574 175.586 176.117 0.073 0.000 1.144 47 I CA -0.796 60.634 61.300 0.216 0.000 1.038 47 I CB 2.263 40.315 38.000 0.086 0.000 1.244 47 I HN 0.689 nan 8.210 nan 0.000 0.420 48 G N 2.717 111.368 108.800 -0.248 0.000 2.461 48 G HA2 0.718 4.679 3.960 0.000 0.000 0.323 48 G HA3 0.718 4.679 3.960 0.000 0.000 0.323 48 G C -0.433 174.178 174.900 -0.480 0.000 1.229 48 G CA -0.450 44.064 45.100 -0.976 0.000 0.941 48 G HN 1.040 nan 8.290 nan 0.000 0.477 49 G N 0.437 109.006 108.800 -0.385 0.000 3.175 49 G HA2 0.404 4.364 3.960 0.000 0.000 0.153 49 G HA3 0.404 4.364 3.960 0.000 0.000 0.153 49 G C 0.874 175.655 174.900 -0.199 0.000 1.216 49 G CA -0.299 44.667 45.100 -0.223 0.000 0.943 49 G HN 0.532 nan 8.290 nan 0.000 0.611 50 I N 0.756 121.249 120.570 -0.128 0.000 2.286 50 I HA 0.087 4.257 4.170 0.000 0.000 0.248 50 I C 2.000 178.057 176.117 -0.100 0.000 1.115 50 I CA 1.909 63.151 61.300 -0.098 0.000 1.392 50 I CB -0.144 37.816 38.000 -0.068 0.000 1.065 50 I HN 0.383 nan 8.210 nan 0.000 0.418 51 G N -0.532 108.205 108.800 -0.106 0.000 4.222 51 G HA2 0.576 4.537 3.960 0.000 0.000 0.301 51 G HA3 0.576 4.537 3.960 0.000 0.000 0.301 51 G C 0.294 175.145 174.900 -0.083 0.000 1.171 51 G CA 0.155 45.208 45.100 -0.079 0.000 0.937 51 G HN 0.811 nan 8.290 nan 0.000 0.557 52 G N -0.373 108.332 108.800 -0.158 0.000 2.384 52 G HA2 0.116 4.076 3.960 0.000 0.000 0.668 52 G HA3 0.116 4.076 3.960 0.000 0.000 0.668 52 G C -1.112 173.622 174.900 -0.277 0.000 1.280 52 G CA -1.168 43.858 45.100 -0.123 0.000 0.992 52 G HN 0.285 nan 8.290 nan 0.000 0.512 53 F N 0.584 120.535 119.950 0.002 0.000 2.480 53 F HA 0.785 5.312 4.527 0.000 0.000 0.329 53 F C 1.106 176.908 175.800 0.004 0.000 1.091 53 F CA -0.381 57.621 58.000 0.004 0.000 0.972 53 F CB 1.828 40.832 39.000 0.006 0.000 1.150 53 F HN 0.652 nan 8.300 nan 0.000 0.467 54 I N -0.510 120.154 120.570 0.157 0.000 3.002 54 I HA 0.583 4.754 4.170 0.000 0.000 0.310 54 I C -1.275 174.902 176.117 0.101 0.000 1.087 54 I CA -1.183 60.178 61.300 0.101 0.000 1.017 54 I CB 2.296 40.321 38.000 0.042 0.000 1.226 54 I HN 0.401 nan 8.210 nan 0.000 0.443 55 K N 3.299 123.742 120.400 0.072 0.000 2.174 55 K HA 0.622 4.942 4.320 0.000 0.000 0.275 55 K C -0.582 176.031 176.600 0.021 0.000 1.015 55 K CA -0.638 55.689 56.287 0.066 0.000 0.933 55 K CB 2.079 34.625 32.500 0.076 0.000 1.025 55 K HN 0.620 nan 8.250 nan 0.000 0.463 56 V N -0.981 118.938 119.914 0.009 0.000 3.181 56 V HA 0.545 4.665 4.120 0.000 0.000 0.308 56 V C -0.960 175.049 176.094 -0.141 0.000 1.214 56 V CA -1.453 60.804 62.300 -0.073 0.000 1.053 56 V CB 1.921 33.728 31.823 -0.028 0.000 1.069 56 V HN 0.712 nan 8.190 nan 0.000 0.441 57 R N 1.518 121.819 120.500 -0.333 0.000 2.294 57 R HA 0.535 4.875 4.340 0.000 0.000 0.319 57 R C -0.743 175.465 176.300 -0.154 0.000 0.984 57 R CA -0.471 55.275 56.100 -0.591 0.000 0.861 57 R CB 1.729 31.036 30.300 -1.655 0.000 1.104 57 R HN 0.866 nan 8.270 nan 0.000 0.451 58 Q N 3.309 123.119 119.800 0.017 0.000 2.325 58 Q HA 0.268 4.608 4.340 0.000 0.000 0.262 58 Q C -1.481 174.477 176.000 -0.070 0.000 0.968 58 Q CA -0.571 55.260 55.803 0.046 0.000 0.877 58 Q CB 0.993 29.784 28.738 0.089 0.000 1.253 58 Q HN 0.512 nan 8.270 nan 0.000 0.448 59 Y N 1.454 121.816 120.300 0.103 0.000 2.468 59 Y HA 0.381 4.931 4.550 0.000 0.000 0.342 59 Y C -0.168 175.771 175.900 0.065 0.000 1.021 59 Y CA -0.826 57.333 58.100 0.097 0.000 1.079 59 Y CB 1.615 40.117 38.460 0.071 0.000 1.226 59 Y HN 0.531 nan 8.280 nan 0.000 0.460 60 D N 1.240 121.763 120.400 0.206 0.000 2.299 60 D HA 0.171 4.811 4.640 0.000 0.000 0.243 60 D C -0.434 175.932 176.300 0.111 0.000 0.982 60 D CA -0.528 53.550 54.000 0.130 0.000 0.924 60 D CB 1.658 42.509 40.800 0.086 0.000 1.238 60 D HN 0.584 nan 8.370 nan 0.000 0.484 61 Q N 0.384 120.231 119.800 0.078 0.000 2.463 61 Q HA -0.166 4.174 4.340 0.000 0.000 0.299 61 Q C -0.823 175.209 176.000 0.052 0.000 1.353 61 Q CA 0.264 56.101 55.803 0.057 0.000 0.828 61 Q CB -0.605 28.163 28.738 0.050 0.000 1.157 61 Q HN 0.366 nan 8.270 nan 0.000 0.436 62 I N 1.522 122.121 120.570 0.049 0.000 2.365 62 I HA 0.166 4.336 4.170 0.000 0.000 0.291 62 I C 0.568 176.691 176.117 0.010 0.000 1.004 62 I CA -0.605 60.707 61.300 0.021 0.000 1.311 62 I CB 0.675 38.676 38.000 0.002 0.000 1.401 62 I HN 0.227 nan 8.210 nan 0.000 0.491 63 L N 8.209 129.433 121.223 0.002 0.000 2.331 63 L HA 0.492 4.833 4.340 0.000 0.000 0.278 63 L C -0.557 176.311 176.870 -0.004 0.000 1.106 63 L CA 0.388 55.230 54.840 0.003 0.000 0.824 63 L CB 0.530 42.591 42.059 0.003 0.000 1.142 63 L HN 0.528 nan 8.230 nan 0.000 0.443 64 I N 4.116 124.689 120.570 0.004 0.000 2.571 64 I HA 0.324 4.494 4.170 0.000 0.000 0.289 64 I C -1.142 174.984 176.117 0.015 0.000 1.115 64 I CA -0.436 60.866 61.300 0.003 0.000 1.045 64 I CB 1.834 39.835 38.000 0.002 0.000 1.238 64 I HN 0.726 nan 8.210 nan 0.000 0.424 65 E N 8.050 128.259 120.200 0.015 0.000 2.092 65 E HA 0.458 4.809 4.350 0.000 0.000 0.271 65 E C -1.306 175.317 176.600 0.038 0.000 0.919 65 E CA -0.546 55.872 56.400 0.029 0.000 0.760 65 E CB 1.077 30.787 29.700 0.018 0.000 1.106 65 E HN 0.491 nan 8.360 nan 0.000 0.408 66 I N 5.140 125.748 120.570 0.063 0.000 2.306 66 I HA 0.124 4.294 4.170 0.000 0.000 0.288 66 I C 0.207 176.377 176.117 0.088 0.000 1.036 66 I CA -0.714 60.618 61.300 0.052 0.000 1.221 66 I CB 1.119 39.136 38.000 0.029 0.000 1.385 66 I HN 0.793 nan 8.210 nan 0.000 0.472 67 C N 5.589 124.929 119.300 0.067 0.000 4.268 67 C HA -0.207 4.254 4.460 0.000 0.000 0.299 67 C C 1.507 176.591 174.990 0.156 0.000 1.429 67 C CA 0.745 59.812 59.018 0.082 0.000 2.018 67 C CB -2.194 25.583 27.740 0.060 0.000 1.277 67 C HN 1.281 nan 8.230 nan 0.000 0.767 68 G N -0.701 108.170 108.800 0.119 0.000 2.232 68 G HA2 -0.158 3.802 3.960 0.000 0.000 0.226 68 G HA3 -0.158 3.802 3.960 0.000 0.000 0.226 68 G C -0.332 174.553 174.900 -0.026 0.000 0.996 68 G CA 0.500 45.633 45.100 0.055 0.000 0.626 68 G HN 1.042 nan 8.290 nan 0.000 0.509 69 H N 0.903 119.974 119.070 0.000 0.000 2.472 69 H HA 0.659 5.215 4.556 0.000 0.000 0.338 69 H C 0.402 175.731 175.328 0.000 0.000 1.133 69 H CA -0.369 55.679 56.048 0.001 0.000 1.216 69 H CB 1.219 30.982 29.762 0.002 0.000 1.497 69 H HN 0.146 nan 8.280 nan 0.000 0.500 70 K N 1.244 121.697 120.400 0.089 0.000 2.168 70 K HA 0.710 5.030 4.320 0.000 0.000 0.258 70 K C -0.736 175.900 176.600 0.060 0.000 1.010 70 K CA -0.531 55.788 56.287 0.053 0.000 0.929 70 K CB 0.973 33.488 32.500 0.025 0.000 0.998 70 K HN 0.744 nan 8.250 nan 0.000 0.479 71 A N 2.956 125.800 122.820 0.040 0.000 2.518 71 A HA 0.349 4.669 4.320 0.000 0.000 0.295 71 A C -1.071 176.527 177.584 0.025 0.000 1.052 71 A CA -0.769 51.289 52.037 0.034 0.000 0.824 71 A CB 0.497 19.517 19.000 0.033 0.000 1.325 71 A HN 0.607 nan 8.150 nan 0.000 0.394 72 I N 2.500 123.085 120.570 0.024 0.000 2.339 72 I HA 0.731 4.901 4.170 0.000 0.000 0.290 72 I C 0.771 176.904 176.117 0.027 0.000 0.994 72 I CA -0.283 61.031 61.300 0.024 0.000 1.191 72 I CB 1.640 39.654 38.000 0.024 0.000 1.343 72 I HN 0.834 nan 8.210 nan 0.000 0.458 73 G N 3.826 112.645 108.800 0.031 0.000 2.664 73 G HA2 0.421 4.381 3.960 0.000 0.000 0.303 73 G HA3 0.421 4.381 3.960 0.000 0.000 0.303 73 G C -1.178 173.751 174.900 0.048 0.000 1.243 73 G CA -0.364 44.757 45.100 0.035 0.000 0.826 73 G HN 0.371 nan 8.290 nan 0.000 0.498 74 T N 0.094 114.679 114.554 0.051 0.000 2.889 74 T HA 0.587 4.937 4.350 0.000 0.000 0.291 74 T C -0.482 174.259 174.700 0.068 0.000 0.995 74 T CA -0.083 62.060 62.100 0.071 0.000 1.092 74 T CB 1.526 70.433 68.868 0.066 0.000 0.954 74 T HN 0.474 nan 8.240 nan 0.000 0.506 75 V N 3.916 123.888 119.914 0.096 0.000 2.760 75 V HA 0.516 4.636 4.120 0.000 0.000 0.309 75 V C -0.470 175.703 176.094 0.132 0.000 1.077 75 V CA -0.889 61.457 62.300 0.077 0.000 0.910 75 V CB 1.930 33.773 31.823 0.033 0.000 1.008 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 3.739 125.015 121.223 0.089 0.000 2.313 76 L HA 0.854 5.194 4.340 0.000 0.000 0.268 76 L C -1.044 175.859 176.870 0.056 0.000 1.010 76 L CA -1.068 53.827 54.840 0.091 0.000 0.814 76 L CB 2.154 44.243 42.059 0.049 0.000 1.304 76 L HN 0.350 nan 8.230 nan 0.000 0.441 77 V N 0.271 120.199 119.914 0.024 0.000 2.612 77 V HA 0.877 4.997 4.120 0.000 0.000 0.301 77 V C -0.062 175.975 176.094 -0.096 0.000 1.059 77 V CA -0.375 61.909 62.300 -0.027 0.000 0.886 77 V CB 1.399 33.231 31.823 0.015 0.000 1.007 77 V HN 0.992 nan 8.190 nan 0.000 0.426 78 G N 4.214 112.969 108.800 -0.075 0.000 2.495 78 G HA2 0.592 4.553 3.960 0.000 0.000 0.294 78 G HA3 0.592 4.553 3.960 0.000 0.000 0.294 78 G C -3.140 171.729 174.900 -0.051 0.000 1.397 78 G CA -0.807 44.247 45.100 -0.076 0.000 0.790 78 G HN 0.390 nan 8.290 nan 0.000 0.486 79 P HA 0.113 nan 4.420 nan 0.000 0.238 79 P C 0.222 177.507 177.300 -0.025 0.000 1.649 79 P CA 0.589 63.672 63.100 -0.029 0.000 0.960 79 P CB -0.356 31.331 31.700 -0.021 0.000 1.911 80 T N 1.055 115.593 114.554 -0.027 0.000 2.907 80 T HA 0.404 4.755 4.350 0.000 0.000 0.284 80 T C -1.514 173.172 174.700 -0.022 0.000 1.004 80 T CA -2.117 59.968 62.100 -0.025 0.000 1.063 80 T CB 1.032 69.885 68.868 -0.025 0.000 0.992 80 T HN -0.071 nan 8.240 nan 0.000 0.483 81 P HA 0.099 nan 4.420 nan 0.000 0.221 81 P C -0.089 177.200 177.300 -0.018 0.000 1.150 81 P CA 0.498 63.587 63.100 -0.018 0.000 0.800 81 P CB 0.005 31.694 31.700 -0.018 0.000 0.787 82 V N -4.913 114.990 119.914 -0.019 0.000 3.159 82 V HA 0.519 4.639 4.120 0.000 0.000 0.308 82 V C -0.889 175.193 176.094 -0.020 0.000 1.190 82 V CA -1.392 60.897 62.300 -0.018 0.000 1.037 82 V CB 1.876 33.689 31.823 -0.016 0.000 1.060 82 V HN -0.234 nan 8.190 nan 0.000 0.437 83 N N 1.272 119.961 118.700 -0.019 0.000 2.529 83 N HA 0.618 5.358 4.740 0.000 0.000 0.278 83 N C -0.890 174.610 175.510 -0.018 0.000 1.146 83 N CA -0.003 53.035 53.050 -0.020 0.000 0.980 83 N CB 1.804 40.279 38.487 -0.021 0.000 1.124 83 N HN 0.707 nan 8.380 nan 0.000 0.458 84 I N 2.108 122.667 120.570 -0.017 0.000 2.465 84 I HA 0.278 4.449 4.170 0.000 0.000 0.291 84 I C -0.301 175.808 176.117 -0.014 0.000 1.014 84 I CA -0.797 60.493 61.300 -0.017 0.000 1.093 84 I CB 1.800 39.789 38.000 -0.018 0.000 1.267 84 I HN 0.173 nan 8.210 nan 0.000 0.431 85 I N 5.180 125.741 120.570 -0.014 0.000 2.312 85 I HA 0.322 4.492 4.170 0.000 0.000 0.291 85 I C 0.909 177.019 176.117 -0.011 0.000 1.031 85 I CA 0.027 61.320 61.300 -0.011 0.000 1.293 85 I CB 0.457 38.449 38.000 -0.013 0.000 1.403 85 I HN 0.617 nan 8.210 nan 0.000 0.484 86 G N 5.648 114.444 108.800 -0.006 0.000 2.502 86 G HA2 0.326 4.287 3.960 0.000 0.000 0.305 86 G HA3 0.326 4.287 3.960 0.000 0.000 0.305 86 G C 0.913 175.811 174.900 -0.004 0.000 1.190 86 G CA -0.561 44.536 45.100 -0.005 0.000 0.933 86 G HN 0.596 nan 8.290 nan 0.000 0.503 87 R N 0.163 120.661 120.500 -0.004 0.000 2.170 87 R HA -0.153 4.187 4.340 0.000 0.000 0.242 87 R C 2.290 178.591 176.300 0.001 0.000 1.145 87 R CA 1.438 57.536 56.100 -0.004 0.000 0.984 87 R CB -0.100 30.199 30.300 -0.002 0.000 0.869 87 R HN 0.742 nan 8.270 nan 0.000 0.455 88 N N 0.925 119.629 118.700 0.007 0.000 2.364 88 N HA -0.168 4.573 4.740 0.000 0.000 0.183 88 N C 1.412 176.929 175.510 0.011 0.000 1.022 88 N CA 1.230 54.287 53.050 0.012 0.000 0.883 88 N CB -0.034 38.464 38.487 0.018 0.000 0.965 88 N HN 0.313 nan 8.380 nan 0.000 0.438 89 L N -0.308 120.919 121.223 0.006 0.000 2.537 89 L HA 0.230 4.570 4.340 0.000 0.000 0.224 89 L C 2.255 179.122 176.870 -0.004 0.000 1.065 89 L CA 0.027 54.870 54.840 0.005 0.000 0.860 89 L CB -0.068 41.994 42.059 0.005 0.000 1.086 89 L HN -0.021 nan 8.230 nan 0.000 0.482 90 L N 0.276 121.492 121.223 -0.012 0.000 2.141 90 L HA -0.146 4.194 4.340 0.000 0.000 0.209 90 L C 2.787 179.642 176.870 -0.025 0.000 1.094 90 L CA 1.752 56.576 54.840 -0.025 0.000 0.763 90 L CB -0.908 41.135 42.059 -0.026 0.000 0.908 90 L HN 0.419 nan 8.230 nan 0.000 0.437 91 T N -3.078 111.470 114.554 -0.011 0.000 2.746 91 T HA -0.273 4.077 4.350 0.000 0.000 0.267 91 T C 1.766 176.464 174.700 -0.003 0.000 1.039 91 T CA 1.131 63.227 62.100 -0.006 0.000 1.142 91 T CB -0.384 68.485 68.868 0.002 0.000 0.866 91 T HN 0.357 nan 8.240 nan 0.000 0.444 92 Q N 0.925 120.727 119.800 0.003 0.000 2.364 92 Q HA 0.102 4.442 4.340 0.000 0.000 0.207 92 Q C 2.075 178.089 176.000 0.022 0.000 0.970 92 Q CA 1.064 56.876 55.803 0.016 0.000 0.888 92 Q CB -0.431 28.320 28.738 0.022 0.000 0.951 92 Q HN 0.879 nan 8.270 nan 0.000 0.469 93 I N -4.666 115.898 120.570 -0.010 0.000 3.941 93 I HA 0.411 4.581 4.170 0.000 0.000 0.335 93 I C 0.623 176.678 176.117 -0.103 0.000 1.402 93 I CA 0.081 61.349 61.300 -0.054 0.000 1.112 93 I CB 0.158 38.070 38.000 -0.146 0.000 1.043 93 I HN 0.039 nan 8.210 nan 0.000 0.395 94 G N 1.954 110.728 108.800 -0.043 0.000 2.314 94 G HA2 -0.308 3.652 3.960 0.000 0.000 0.292 94 G HA3 -0.308 3.652 3.960 0.000 0.000 0.292 94 G C 0.035 174.900 174.900 -0.058 0.000 1.059 94 G CA 0.222 45.301 45.100 -0.035 0.000 0.982 94 G HN 0.650 nan 8.290 nan 0.000 0.505 95 C N 1.436 120.700 119.300 -0.061 0.000 2.365 95 C HA 0.957 5.418 4.460 0.000 0.000 0.351 95 C C 0.903 175.874 174.990 -0.031 0.000 1.240 95 C CA 0.654 59.635 59.018 -0.061 0.000 2.062 95 C CB 0.566 28.264 27.740 -0.070 0.000 2.387 95 C HN 1.275 nan 8.230 nan 0.000 0.537 96 T N 3.900 118.441 114.554 -0.022 0.000 2.883 96 T HA 0.627 4.977 4.350 0.000 0.000 0.301 96 T C -1.042 173.665 174.700 0.011 0.000 1.158 96 T CA -0.744 61.355 62.100 -0.001 0.000 1.007 96 T CB 0.965 69.836 68.868 0.004 0.000 1.186 96 T HN 0.622 nan 8.240 nan 0.000 0.499 97 L N 2.093 123.338 121.223 0.037 0.000 2.309 97 L HA 0.620 4.960 4.340 0.000 0.000 0.282 97 L C 0.016 176.976 176.870 0.150 0.000 1.036 97 L CA -0.784 54.097 54.840 0.070 0.000 0.806 97 L CB 1.171 43.265 42.059 0.059 0.000 1.220 97 L HN 0.674 nan 8.230 nan 0.000 0.429 98 N N 3.160 121.974 118.700 0.190 0.000 2.287 98 N HA 0.679 5.420 4.740 0.000 0.000 0.289 98 N C -1.290 174.424 175.510 0.341 0.000 1.066 98 N CA -0.333 52.834 53.050 0.195 0.000 0.841 98 N CB 2.937 41.461 38.487 0.061 0.000 1.599 98 N HN 0.409 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574