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 2b7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLDTGADD TIFEEISLPG RWKPKIIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK VIGTVLVGPT PANVIGRNLM 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 0.000 177.318 177.300 0.031 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 Q N 0.871 120.691 119.800 0.034 0.000 2.243 2 Q HA 0.658 5.002 4.340 0.007 0.000 0.252 2 Q C -0.895 175.130 176.000 0.041 0.000 0.909 2 Q CA -0.616 55.209 55.803 0.036 0.000 0.922 2 Q CB 0.840 29.602 28.738 0.040 0.000 1.215 2 Q HN 0.399 nan 8.270 nan 0.000 0.427 3 I N 3.520 124.114 120.570 0.040 0.000 2.439 3 I HA 0.231 4.405 4.170 0.007 0.000 0.285 3 I C 0.255 176.406 176.117 0.056 0.000 1.021 3 I CA -0.780 60.547 61.300 0.046 0.000 1.091 3 I CB 1.954 39.970 38.000 0.028 0.000 1.242 3 I HN 0.702 nan 8.210 nan 0.000 0.439 4 T N 3.355 117.967 114.554 0.096 0.000 2.788 4 T HA 0.445 4.800 4.350 0.007 0.000 0.287 4 T C 0.511 175.251 174.700 0.068 0.000 1.007 4 T CA -0.529 61.648 62.100 0.128 0.000 1.005 4 T CB 1.217 70.275 68.868 0.317 0.000 1.012 4 T HN 0.486 nan 8.240 nan 0.000 0.530 5 L N -0.089 121.097 121.223 -0.061 0.000 2.872 5 L HA 0.319 4.664 4.340 0.007 0.000 0.245 5 L C 0.856 177.625 176.870 -0.168 0.000 1.211 5 L CA -0.497 54.263 54.840 -0.134 0.000 1.013 5 L CB -0.268 41.668 42.059 -0.205 0.000 1.326 5 L HN 0.756 nan 8.230 nan 0.000 0.525 6 W N 0.335 121.628 121.300 -0.012 0.000 2.699 6 W HA 0.029 4.693 4.660 0.008 0.000 0.249 6 W C 1.115 177.626 176.519 -0.012 0.000 1.280 6 W CA 0.095 57.433 57.345 -0.012 0.000 1.345 6 W CB 0.205 29.660 29.460 -0.008 0.000 1.128 6 W HN 0.182 nan 8.180 nan 0.000 0.642 7 Q N -0.330 119.570 119.800 0.167 0.000 2.528 7 Q HA 0.376 4.721 4.340 0.007 0.000 0.289 7 Q C -0.343 175.676 176.000 0.032 0.000 1.091 7 Q CA -1.351 54.503 55.803 0.084 0.000 0.797 7 Q CB 1.226 30.012 28.738 0.079 0.000 1.466 7 Q HN -0.095 nan 8.270 nan 0.000 0.436 8 R N 2.302 122.810 120.500 0.012 0.000 2.504 8 R HA 0.024 4.369 4.340 0.007 0.000 0.291 8 R C -1.832 174.466 176.300 -0.003 0.000 0.974 8 R CA -0.572 55.523 56.100 -0.008 0.000 1.077 8 R CB -0.110 30.182 30.300 -0.014 0.000 0.926 8 R HN 0.256 nan 8.270 nan 0.000 0.407 9 P HA 0.039 nan 4.420 nan 0.000 0.244 9 P C -0.651 176.640 177.300 -0.014 0.000 1.769 9 P CA 0.262 63.356 63.100 -0.010 0.000 1.102 9 P CB 0.143 31.831 31.700 -0.020 0.000 1.937 10 L N 3.184 124.405 121.223 -0.005 0.000 2.357 10 L HA 0.537 4.882 4.340 0.007 0.000 0.273 10 L C 0.756 177.630 176.870 0.006 0.000 1.080 10 L CA -0.879 53.958 54.840 -0.005 0.000 0.803 10 L CB 1.639 43.698 42.059 -0.000 0.000 1.174 10 L HN 0.134 nan 8.230 nan 0.000 0.443 11 V N -1.234 118.686 119.914 0.010 0.000 2.971 11 V HA 0.546 4.671 4.120 0.007 0.000 0.309 11 V C -0.239 175.880 176.094 0.042 0.000 1.130 11 V CA -0.596 61.719 62.300 0.025 0.000 0.964 11 V CB 1.716 33.552 31.823 0.022 0.000 1.029 11 V HN 0.675 nan 8.190 nan 0.000 0.427 12 T N 5.392 119.975 114.554 0.048 0.000 2.856 12 T HA 0.748 5.102 4.350 0.007 0.000 0.292 12 T C -0.204 174.538 174.700 0.070 0.000 0.980 12 T CA 0.186 62.319 62.100 0.056 0.000 1.091 12 T CB 0.895 69.790 68.868 0.044 0.000 0.936 12 T HN 1.274 nan 8.240 nan 0.000 0.503 13 I N -0.565 120.056 120.570 0.084 0.000 2.769 13 I HA 0.695 4.869 4.170 0.007 0.000 0.298 13 I C -0.857 175.286 176.117 0.042 0.000 1.128 13 I CA -1.093 60.258 61.300 0.085 0.000 1.031 13 I CB 2.099 40.191 38.000 0.154 0.000 1.235 13 I HN 0.391 nan 8.210 nan 0.000 0.423 14 K N 6.330 126.739 120.400 0.014 0.000 2.265 14 K HA 0.726 5.050 4.320 0.007 0.000 0.267 14 K C -1.648 174.913 176.600 -0.066 0.000 0.994 14 K CA -0.739 55.533 56.287 -0.024 0.000 0.860 14 K CB 1.303 33.794 32.500 -0.015 0.000 1.099 14 K HN 0.875 nan 8.250 nan 0.000 0.448 15 I N 2.990 123.484 120.570 -0.126 0.000 2.610 15 I HA 0.301 4.475 4.170 0.007 0.000 0.289 15 I C 0.128 176.132 176.117 -0.187 0.000 1.163 15 I CA 0.084 61.273 61.300 -0.185 0.000 1.044 15 I CB 1.609 39.407 38.000 -0.337 0.000 1.251 15 I HN 0.904 nan 8.210 nan 0.000 0.424 16 G N 4.679 113.388 108.800 -0.152 0.000 2.249 16 G HA2 -0.159 3.806 3.960 0.007 0.000 0.273 16 G HA3 -0.159 3.806 3.960 0.007 0.000 0.273 16 G C 1.019 175.857 174.900 -0.103 0.000 1.036 16 G CA 0.417 45.434 45.100 -0.139 0.000 0.824 16 G HN 2.086 nan 8.290 nan 0.000 0.504 17 G N -2.056 106.695 108.800 -0.081 0.000 2.155 17 G HA2 -0.224 3.741 3.960 0.007 0.000 0.257 17 G HA3 -0.224 3.741 3.960 0.007 0.000 0.257 17 G C 0.189 175.054 174.900 -0.058 0.000 0.983 17 G CA 1.321 46.386 45.100 -0.059 0.000 0.676 17 G HN 1.264 nan 8.290 nan 0.000 0.528 18 Q N -0.787 118.966 119.800 -0.077 0.000 2.345 18 Q HA 0.764 5.108 4.340 0.007 0.000 0.268 18 Q C 0.104 176.070 176.000 -0.057 0.000 1.054 18 Q CA -0.879 54.883 55.803 -0.067 0.000 0.835 18 Q CB 1.986 30.672 28.738 -0.086 0.000 1.339 18 Q HN 0.312 nan 8.270 nan 0.000 0.447 19 L N 1.737 122.944 121.223 -0.028 0.000 2.334 19 L HA 0.688 5.032 4.340 0.007 0.000 0.275 19 L C -0.058 176.824 176.870 0.021 0.000 1.036 19 L CA -0.876 53.962 54.840 -0.004 0.000 0.807 19 L CB 0.825 42.886 42.059 0.004 0.000 1.231 19 L HN 0.467 nan 8.230 nan 0.000 0.438 20 R N 1.215 121.750 120.500 0.057 0.000 2.712 20 R HA 0.380 4.725 4.340 0.007 0.000 0.272 20 R C -1.440 174.935 176.300 0.124 0.000 1.032 20 R CA -0.882 55.286 56.100 0.113 0.000 0.874 20 R CB 2.026 32.459 30.300 0.221 0.000 1.256 20 R HN 0.598 nan 8.270 nan 0.000 0.468 21 E N 0.754 121.017 120.200 0.105 0.000 2.151 21 E HA 0.605 4.960 4.350 0.007 0.000 0.275 21 E C -0.847 175.777 176.600 0.040 0.000 0.936 21 E CA -0.625 55.816 56.400 0.069 0.000 0.777 21 E CB 2.084 31.804 29.700 0.033 0.000 1.108 21 E HN 0.555 nan 8.360 nan 0.000 0.401 22 A N 3.539 126.368 122.820 0.016 0.000 2.340 22 A HA 0.519 4.843 4.320 0.007 0.000 0.331 22 A C -0.876 176.660 177.584 -0.079 0.000 1.140 22 A CA -0.709 51.265 52.037 -0.105 0.000 0.801 22 A CB 0.851 19.763 19.000 -0.145 0.000 1.234 22 A HN 0.665 nan 8.150 nan 0.000 0.469 23 L N 2.446 123.601 121.223 -0.114 0.000 2.265 23 L HA 0.375 4.720 4.340 0.007 0.000 0.288 23 L C -0.589 176.234 176.870 -0.079 0.000 1.058 23 L CA -0.609 54.182 54.840 -0.080 0.000 0.809 23 L CB 0.565 42.575 42.059 -0.082 0.000 1.179 23 L HN 0.661 nan 8.230 nan 0.000 0.429 24 L N 5.204 126.395 121.223 -0.054 0.000 2.638 24 L HA 0.068 4.413 4.340 0.007 0.000 0.273 24 L C -0.225 176.614 176.870 -0.053 0.000 1.147 24 L CA 0.335 55.146 54.840 -0.048 0.000 0.941 24 L CB -0.172 41.866 42.059 -0.036 0.000 1.251 24 L HN 0.577 nan 8.230 nan 0.000 0.479 25 D N 2.270 122.635 120.400 -0.058 0.000 2.408 25 D HA 0.086 4.731 4.640 0.007 0.000 0.261 25 D C 1.212 177.481 176.300 -0.051 0.000 1.190 25 D CA -0.418 53.545 54.000 -0.061 0.000 0.910 25 D CB 1.229 41.983 40.800 -0.076 0.000 1.097 25 D HN 0.553 nan 8.370 nan 0.000 0.522 26 T N -0.450 114.077 114.554 -0.046 0.000 3.051 26 T HA 0.010 4.364 4.350 0.007 0.000 0.269 26 T C 1.679 176.356 174.700 -0.039 0.000 1.127 26 T CA 0.721 62.798 62.100 -0.037 0.000 1.107 26 T CB 0.061 68.910 68.868 -0.032 0.000 0.898 26 T HN 0.288 nan 8.240 nan 0.000 0.517 27 G N 0.515 109.285 108.800 -0.049 0.000 2.985 27 G HA2 0.507 4.472 3.960 0.007 0.000 0.209 27 G HA3 0.507 4.472 3.960 0.007 0.000 0.209 27 G C 0.416 175.284 174.900 -0.052 0.000 1.165 27 G CA 0.024 45.094 45.100 -0.051 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.400 123.189 122.820 -0.052 0.000 2.288 28 A HA 0.552 4.876 4.320 0.007 0.000 0.320 28 A C 0.582 178.143 177.584 -0.038 0.000 1.217 28 A CA -0.524 51.481 52.037 -0.053 0.000 0.840 28 A CB 0.973 19.934 19.000 -0.064 0.000 1.179 28 A HN 0.050 nan 8.150 nan 0.000 0.504 29 D N 0.906 121.286 120.400 -0.034 0.000 2.194 29 D HA -0.024 4.621 4.640 0.007 0.000 0.204 29 D C -0.053 176.241 176.300 -0.010 0.000 0.964 29 D CA 1.307 55.296 54.000 -0.019 0.000 0.846 29 D CB 0.278 41.069 40.800 -0.015 0.000 0.962 29 D HN 0.618 nan 8.370 nan 0.000 0.490 30 D N -0.166 120.225 120.400 -0.015 0.000 2.449 30 D HA 0.307 4.951 4.640 0.007 0.000 0.250 30 D C -0.243 176.054 176.300 -0.005 0.000 1.050 30 D CA -0.287 53.714 54.000 0.001 0.000 1.024 30 D CB 1.473 42.278 40.800 0.008 0.000 1.218 30 D HN -0.268 nan 8.370 nan 0.000 0.566 31 T N 0.854 115.423 114.554 0.026 0.000 2.797 31 T HA 0.595 4.950 4.350 0.007 0.000 0.279 31 T C -0.150 174.586 174.700 0.060 0.000 0.991 31 T CA -0.492 61.625 62.100 0.028 0.000 0.979 31 T CB 0.804 69.739 68.868 0.111 0.000 0.943 31 T HN 0.254 nan 8.240 nan 0.000 0.444 32 I N 2.704 123.248 120.570 -0.044 0.000 2.686 32 I HA 0.696 4.870 4.170 0.007 0.000 0.295 32 I C -1.822 174.214 176.117 -0.135 0.000 1.114 32 I CA -1.170 60.138 61.300 0.012 0.000 1.038 32 I CB 1.579 39.565 38.000 -0.024 0.000 1.238 32 I HN 0.504 nan 8.210 nan 0.000 0.420 33 F N 4.854 124.799 119.950 -0.009 0.000 2.546 33 F HA 0.434 4.964 4.527 0.005 0.000 0.320 33 F C 1.116 176.904 175.800 -0.020 0.000 1.076 33 F CA -0.458 57.533 58.000 -0.015 0.000 0.928 33 F CB 1.617 40.606 39.000 -0.018 0.000 1.189 33 F HN 0.473 nan 8.300 nan 0.000 0.465 34 E N 1.481 121.760 120.200 0.131 0.000 1.998 34 E HA -0.136 4.218 4.350 0.007 0.000 0.196 34 E C 0.041 176.684 176.600 0.071 0.000 1.003 34 E CA 1.427 57.867 56.400 0.067 0.000 0.829 34 E CB 0.114 29.839 29.700 0.041 0.000 0.777 34 E HN 0.647 nan 8.360 nan 0.000 0.460 35 E N 1.111 121.358 120.200 0.079 0.000 2.343 35 E HA 0.307 4.661 4.350 0.007 0.000 0.260 35 E C -0.131 176.479 176.600 0.018 0.000 0.908 35 E CA -0.598 55.824 56.400 0.037 0.000 0.814 35 E CB 1.106 30.816 29.700 0.017 0.000 1.302 35 E HN 0.153 nan 8.360 nan 0.000 0.408 36 I N -1.312 119.245 120.570 -0.021 0.000 2.802 36 I HA 0.509 4.684 4.170 0.007 0.000 0.298 36 I C -0.970 175.077 176.117 -0.116 0.000 1.176 36 I CA -0.879 60.370 61.300 -0.086 0.000 1.025 36 I CB 1.829 39.721 38.000 -0.180 0.000 1.243 36 I HN 0.192 nan 8.210 nan 0.000 0.424 37 S N 5.629 121.257 115.700 -0.120 0.000 2.411 37 S HA 0.621 5.096 4.470 0.007 0.000 0.294 37 S C -0.247 174.230 174.600 -0.204 0.000 1.115 37 S CA -0.405 57.720 58.200 -0.125 0.000 1.071 37 S CB 0.392 63.547 63.200 -0.076 0.000 0.967 37 S HN 0.406 nan 8.310 nan 0.000 0.488 38 L N 5.689 126.718 121.223 -0.323 0.000 2.334 38 L HA 0.610 4.954 4.340 0.007 0.000 0.276 38 L C -1.982 174.676 176.870 -0.352 0.000 1.014 38 L CA -1.970 52.562 54.840 -0.514 0.000 0.815 38 L CB 0.850 42.226 42.059 -1.139 0.000 1.268 38 L HN 0.373 nan 8.230 nan 0.000 0.428 39 P HA 0.603 nan 4.420 nan 0.000 0.282 39 P C -0.148 177.206 177.300 0.089 0.000 1.249 39 P CA -0.098 62.983 63.100 -0.032 0.000 0.806 39 P CB 1.460 33.142 31.700 -0.030 0.000 0.984 40 G N 1.757 110.675 108.800 0.195 0.000 2.549 40 G HA2 -0.004 3.961 3.960 0.007 0.000 0.404 40 G HA3 -0.004 3.961 3.960 0.007 0.000 0.404 40 G C -0.495 174.622 174.900 0.361 0.000 1.292 40 G CA -0.353 44.882 45.100 0.225 0.000 0.935 40 G HN 0.937 nan 8.290 nan 0.000 0.512 41 R N -0.195 120.430 120.500 0.209 0.000 2.652 41 R HA 0.791 5.136 4.340 0.007 0.000 0.271 41 R C 0.423 176.806 176.300 0.138 0.000 1.129 41 R CA 0.323 56.450 56.100 0.044 0.000 1.200 41 R CB 0.433 30.691 30.300 -0.070 0.000 1.146 41 R HN 1.684 nan 8.270 nan 0.000 0.581 42 W N -2.909 118.308 121.300 -0.138 0.000 3.298 42 W HA 0.481 5.137 4.660 -0.005 0.000 0.302 42 W C -1.716 174.680 176.519 -0.205 0.000 1.255 42 W CA -1.071 56.075 57.345 -0.333 0.000 1.196 42 W CB 0.770 29.704 29.460 -0.877 0.000 1.364 42 W HN 0.458 nan 8.180 nan 0.000 0.566 43 K N 1.980 122.450 120.400 0.117 0.000 2.221 43 K HA 0.525 4.849 4.320 0.007 0.000 0.258 43 K C -2.472 174.266 176.600 0.230 0.000 0.944 43 K CA -1.745 54.589 56.287 0.077 0.000 0.823 43 K CB 1.590 34.104 32.500 0.025 0.000 1.113 43 K HN -0.099 nan 8.250 nan 0.000 0.431 44 P HA 0.054 nan 4.420 nan 0.000 0.269 44 P C -1.226 176.148 177.300 0.123 0.000 1.215 44 P CA -0.213 63.026 63.100 0.231 0.000 0.780 44 P CB 0.548 32.358 31.700 0.184 0.000 0.898 45 K N 2.094 122.553 120.400 0.098 0.000 2.542 45 K HA 0.512 4.837 4.320 0.007 0.000 0.259 45 K C -1.637 175.013 176.600 0.084 0.000 0.932 45 K CA -0.577 55.757 56.287 0.079 0.000 0.820 45 K CB 1.324 33.862 32.500 0.064 0.000 1.345 45 K HN 0.286 nan 8.250 nan 0.000 0.432 46 I N 6.297 126.935 120.570 0.113 0.000 2.411 46 I HA 0.340 4.515 4.170 0.007 0.000 0.284 46 I C 0.042 176.290 176.117 0.219 0.000 1.012 46 I CA -0.843 60.560 61.300 0.172 0.000 1.119 46 I CB 1.227 39.344 38.000 0.195 0.000 1.261 46 I HN 0.492 nan 8.210 nan 0.000 0.448 47 I N 2.347 122.980 120.570 0.105 0.000 2.498 47 I HA 0.877 5.051 4.170 0.007 0.000 0.301 47 I C 0.212 176.080 176.117 -0.414 0.000 0.984 47 I CA -0.485 60.781 61.300 -0.057 0.000 1.204 47 I CB 1.756 39.711 38.000 -0.075 0.000 1.362 47 I HN 0.532 nan 8.210 nan 0.000 0.471 48 G N 2.901 111.197 108.800 -0.840 0.000 2.416 48 G HA2 0.683 4.648 3.960 0.007 0.000 0.324 48 G HA3 0.683 4.648 3.960 0.007 0.000 0.324 48 G C -0.505 174.008 174.900 -0.645 0.000 1.194 48 G CA -0.572 43.600 45.100 -1.547 0.000 0.922 48 G HN 1.088 nan 8.290 nan 0.000 0.467 49 G N 0.246 108.766 108.800 -0.466 0.000 3.022 49 G HA2 0.533 4.498 3.960 0.007 0.000 0.284 49 G HA3 0.533 4.498 3.960 0.007 0.000 0.284 49 G C -0.805 173.995 174.900 -0.166 0.000 1.375 49 G CA -0.976 43.979 45.100 -0.243 0.000 0.902 49 G HN 0.721 nan 8.290 nan 0.000 0.538 50 I N 0.904 121.410 120.570 -0.107 0.000 2.533 50 I HA 0.365 4.539 4.170 0.007 0.000 0.284 50 I C 1.369 177.455 176.117 -0.052 0.000 1.109 50 I CA 1.844 63.104 61.300 -0.067 0.000 1.412 50 I CB 0.834 38.801 38.000 -0.055 0.000 1.396 50 I HN 1.112 nan 8.210 nan 0.000 0.543 51 G N 3.737 112.521 108.800 -0.026 0.000 2.195 51 G HA2 -0.025 3.939 3.960 0.007 0.000 0.224 51 G HA3 -0.025 3.939 3.960 0.007 0.000 0.224 51 G C 0.362 175.271 174.900 0.015 0.000 0.990 51 G CA -0.279 44.816 45.100 -0.008 0.000 0.639 51 G HN 1.537 nan 8.290 nan 0.000 0.514 52 G N -1.598 107.213 108.800 0.018 0.000 2.359 52 G HA2 0.480 4.444 3.960 0.007 0.000 0.303 52 G HA3 0.480 4.444 3.960 0.007 0.000 0.303 52 G C -0.960 173.978 174.900 0.063 0.000 1.293 52 G CA -0.257 44.904 45.100 0.102 0.000 0.964 52 G HN 0.945 nan 8.290 nan 0.000 0.531 53 F N 0.331 120.278 119.950 -0.005 0.000 2.470 53 F HA 0.836 5.369 4.527 0.010 0.000 0.329 53 F C 1.001 176.799 175.800 -0.004 0.000 1.072 53 F CA -0.504 57.494 58.000 -0.004 0.000 0.989 53 F CB 1.876 40.875 39.000 -0.001 0.000 1.193 53 F HN 0.603 nan 8.300 nan 0.000 0.481 54 I N -0.383 120.275 120.570 0.148 0.000 2.769 54 I HA 0.541 4.715 4.170 0.007 0.000 0.298 54 I C -1.271 174.899 176.117 0.089 0.000 1.128 54 I CA -1.180 60.171 61.300 0.086 0.000 1.031 54 I CB 2.190 40.204 38.000 0.023 0.000 1.235 54 I HN 0.231 nan 8.210 nan 0.000 0.423 55 K N 4.558 124.996 120.400 0.064 0.000 2.234 55 K HA 0.628 4.952 4.320 0.007 0.000 0.282 55 K C -0.438 176.171 176.600 0.016 0.000 1.039 55 K CA -0.447 55.872 56.287 0.053 0.000 0.928 55 K CB 2.196 34.724 32.500 0.047 0.000 1.039 55 K HN 0.691 nan 8.250 nan 0.000 0.470 56 V N 0.042 119.961 119.914 0.008 0.000 3.159 56 V HA 0.633 4.757 4.120 0.007 0.000 0.308 56 V C -0.719 175.332 176.094 -0.072 0.000 1.190 56 V CA -1.342 60.934 62.300 -0.041 0.000 1.037 56 V CB 2.313 34.126 31.823 -0.015 0.000 1.060 56 V HN 0.808 nan 8.190 nan 0.000 0.437 57 R N 1.887 122.263 120.500 -0.207 0.000 2.540 57 R HA 0.601 4.945 4.340 0.007 0.000 0.287 57 R C -0.797 175.385 176.300 -0.196 0.000 0.980 57 R CA -0.546 55.369 56.100 -0.308 0.000 0.966 57 R CB 1.897 31.521 30.300 -1.126 0.000 1.106 57 R HN 0.964 nan 8.270 nan 0.000 0.480 58 Q N 2.394 122.142 119.800 -0.087 0.000 2.307 58 Q HA 0.289 4.633 4.340 0.007 0.000 0.262 58 Q C -1.654 174.293 176.000 -0.089 0.000 0.961 58 Q CA -0.695 55.091 55.803 -0.028 0.000 0.882 58 Q CB 1.141 29.905 28.738 0.044 0.000 1.264 58 Q HN 0.626 nan 8.270 nan 0.000 0.446 59 Y N 2.301 122.670 120.300 0.115 0.000 2.341 59 Y HA 0.327 4.883 4.550 0.011 0.000 0.338 59 Y C -0.214 175.734 175.900 0.079 0.000 0.965 59 Y CA -0.717 57.451 58.100 0.114 0.000 1.108 59 Y CB 1.567 40.070 38.460 0.072 0.000 1.180 59 Y HN 0.580 nan 8.280 nan 0.000 0.458 60 D N 1.699 122.228 120.400 0.216 0.000 2.385 60 D HA 0.185 4.830 4.640 0.007 0.000 0.254 60 D C -0.301 176.069 176.300 0.117 0.000 1.053 60 D CA -0.552 53.530 54.000 0.135 0.000 0.992 60 D CB 1.342 42.199 40.800 0.095 0.000 1.145 60 D HN 0.558 nan 8.370 nan 0.000 0.523 61 Q N -0.264 119.584 119.800 0.080 0.000 2.451 61 Q HA -0.165 4.179 4.340 0.007 0.000 0.305 61 Q C -0.902 175.127 176.000 0.049 0.000 1.345 61 Q CA 0.360 56.198 55.803 0.058 0.000 0.854 61 Q CB -0.654 28.115 28.738 0.052 0.000 1.162 61 Q HN 0.299 nan 8.270 nan 0.000 0.440 62 I N 1.231 121.829 120.570 0.047 0.000 2.321 62 I HA 0.302 4.476 4.170 0.007 0.000 0.291 62 I C -2.017 174.098 176.117 -0.003 0.000 0.998 62 I CA -2.417 58.889 61.300 0.010 0.000 1.227 62 I CB 0.902 38.900 38.000 -0.004 0.000 1.368 62 I HN -0.036 nan 8.210 nan 0.000 0.466 63 P HA 0.354 nan 4.420 nan 0.000 0.271 63 P C -0.487 176.795 177.300 -0.030 0.000 1.226 63 P CA 0.002 63.093 63.100 -0.014 0.000 0.765 63 P CB 0.861 32.550 31.700 -0.018 0.000 0.835 64 I N 1.419 121.984 120.570 -0.009 0.000 2.644 64 I HA 0.291 4.466 4.170 0.007 0.000 0.291 64 I C -0.988 175.142 176.117 0.022 0.000 1.180 64 I CA -0.791 60.502 61.300 -0.012 0.000 1.040 64 I CB 2.036 40.032 38.000 -0.006 0.000 1.255 64 I HN 0.175 nan 8.210 nan 0.000 0.422 65 E N 8.013 128.225 120.200 0.021 0.000 2.081 65 E HA 0.445 4.800 4.350 0.007 0.000 0.281 65 E C -1.003 175.640 176.600 0.072 0.000 0.986 65 E CA -0.403 56.026 56.400 0.048 0.000 0.796 65 E CB 1.599 31.318 29.700 0.031 0.000 1.085 65 E HN 0.462 nan 8.360 nan 0.000 0.398 66 I N 2.634 123.263 120.570 0.099 0.000 2.328 66 I HA 0.109 4.283 4.170 0.007 0.000 0.287 66 I C 0.264 176.460 176.117 0.132 0.000 1.012 66 I CA -0.791 60.564 61.300 0.092 0.000 1.195 66 I CB 1.344 39.377 38.000 0.055 0.000 1.350 66 I HN 0.722 nan 8.210 nan 0.000 0.464 67 C N 5.990 125.361 119.300 0.117 0.000 4.028 67 C HA -0.191 4.274 4.460 0.007 0.000 0.300 67 C C 1.606 176.753 174.990 0.262 0.000 1.399 67 C CA 0.720 59.828 59.018 0.150 0.000 2.051 67 C CB -2.299 25.506 27.740 0.108 0.000 1.318 67 C HN 1.336 nan 8.230 nan 0.000 0.696 68 G N 0.128 109.023 108.800 0.160 0.000 2.179 68 G HA2 -0.239 3.726 3.960 0.007 0.000 0.260 68 G HA3 -0.239 3.726 3.960 0.007 0.000 0.260 68 G C -0.284 174.616 174.900 0.001 0.000 0.977 68 G CA 0.821 45.960 45.100 0.064 0.000 0.641 68 G HN 1.107 nan 8.290 nan 0.000 0.533 69 H N 0.418 119.496 119.070 0.015 0.000 2.458 69 H HA 0.638 5.198 4.556 0.007 0.000 0.330 69 H C 0.258 175.594 175.328 0.013 0.000 1.111 69 H CA -0.267 55.789 56.048 0.014 0.000 1.245 69 H CB 1.073 30.845 29.762 0.016 0.000 1.456 69 H HN 0.199 nan 8.280 nan 0.000 0.488 70 K N 2.557 123.019 120.400 0.103 0.000 2.240 70 K HA 0.481 4.806 4.320 0.007 0.000 0.271 70 K C -0.725 175.914 176.600 0.065 0.000 1.018 70 K CA -0.674 55.651 56.287 0.063 0.000 0.874 70 K CB 1.230 33.746 32.500 0.028 0.000 1.098 70 K HN 0.431 nan 8.250 nan 0.000 0.458 71 V N 0.348 120.296 119.914 0.056 0.000 3.181 71 V HA 0.664 4.788 4.120 0.007 0.000 0.308 71 V C -0.968 175.147 176.094 0.036 0.000 1.214 71 V CA -1.107 61.222 62.300 0.048 0.000 1.053 71 V CB 2.007 33.861 31.823 0.052 0.000 1.069 71 V HN 0.778 nan 8.190 nan 0.000 0.441 72 I N 0.532 121.122 120.570 0.034 0.000 2.619 72 I HA 0.914 5.089 4.170 0.007 0.000 0.292 72 I C -0.057 176.083 176.117 0.038 0.000 1.100 72 I CA 0.156 61.474 61.300 0.031 0.000 1.043 72 I CB 1.821 39.837 38.000 0.026 0.000 1.239 72 I HN 1.306 nan 8.210 nan 0.000 0.420 73 G N 2.917 111.744 108.800 0.045 0.000 2.430 73 G HA2 0.343 4.308 3.960 0.007 0.000 0.300 73 G HA3 0.343 4.308 3.960 0.007 0.000 0.300 73 G C -1.008 173.935 174.900 0.071 0.000 1.330 73 G CA -0.177 44.955 45.100 0.054 0.000 0.813 73 G HN 0.627 nan 8.290 nan 0.000 0.487 74 T N -1.433 113.169 114.554 0.078 0.000 2.884 74 T HA 0.565 4.920 4.350 0.007 0.000 0.298 74 T C -0.346 174.425 174.700 0.119 0.000 0.998 74 T CA -0.292 61.869 62.100 0.103 0.000 1.124 74 T CB 1.034 69.956 68.868 0.090 0.000 0.931 74 T HN 0.870 nan 8.240 nan 0.000 0.531 75 V N 5.564 125.572 119.914 0.156 0.000 2.588 75 V HA 0.471 4.596 4.120 0.007 0.000 0.304 75 V C 0.051 176.278 176.094 0.220 0.000 1.042 75 V CA -0.967 61.443 62.300 0.182 0.000 0.877 75 V CB 1.708 33.610 31.823 0.132 0.000 0.996 75 V HN 0.886 nan 8.190 nan 0.000 0.425 76 L N 4.445 125.787 121.223 0.198 0.000 2.360 76 L HA 0.745 5.089 4.340 0.007 0.000 0.271 76 L C -0.803 176.176 176.870 0.182 0.000 1.057 76 L CA -0.846 54.087 54.840 0.154 0.000 0.803 76 L CB 1.938 44.048 42.059 0.085 0.000 1.207 76 L HN 0.345 nan 8.230 nan 0.000 0.445 77 V N 1.080 121.065 119.914 0.119 0.000 2.525 77 V HA 0.886 5.010 4.120 0.007 0.000 0.299 77 V C 0.117 176.215 176.094 0.006 0.000 1.034 77 V CA -0.353 62.004 62.300 0.096 0.000 0.863 77 V CB 1.301 33.191 31.823 0.112 0.000 0.999 77 V HN 0.986 nan 8.190 nan 0.000 0.423 78 G N 4.516 113.326 108.800 0.016 0.000 2.488 78 G HA2 0.571 4.535 3.960 0.007 0.000 0.301 78 G HA3 0.571 4.535 3.960 0.007 0.000 0.301 78 G C -3.192 171.705 174.900 -0.004 0.000 1.339 78 G CA -0.782 44.309 45.100 -0.013 0.000 0.803 78 G HN 0.383 nan 8.290 nan 0.000 0.482 79 P HA 0.159 nan 4.420 nan 0.000 0.238 79 P C 0.079 177.371 177.300 -0.014 0.000 1.729 79 P CA 0.539 63.635 63.100 -0.007 0.000 1.055 79 P CB -0.091 31.607 31.700 -0.004 0.000 1.980 80 T N 1.818 116.361 114.554 -0.019 0.000 2.929 80 T HA 0.455 4.809 4.350 0.007 0.000 0.284 80 T C -1.874 172.806 174.700 -0.034 0.000 1.014 80 T CA -2.260 59.819 62.100 -0.035 0.000 1.051 80 T CB 1.221 70.056 68.868 -0.055 0.000 1.028 80 T HN -0.051 nan 8.240 nan 0.000 0.485 81 P HA 0.388 nan 4.420 nan 0.000 0.251 81 P C -0.735 176.538 177.300 -0.044 0.000 1.223 81 P CA 0.000 63.079 63.100 -0.034 0.000 0.796 81 P CB 0.436 32.116 31.700 -0.033 0.000 1.068 82 A N -0.381 122.400 122.820 -0.065 0.000 2.566 82 A HA 0.470 4.794 4.320 0.007 0.000 0.297 82 A C -1.067 176.429 177.584 -0.146 0.000 1.059 82 A CA -0.699 51.287 52.037 -0.085 0.000 0.691 82 A CB 0.817 19.769 19.000 -0.080 0.000 1.282 82 A HN -0.211 nan 8.150 nan 0.000 0.401 83 N N 0.944 119.529 118.700 -0.192 0.000 2.497 83 N HA 0.404 5.148 4.740 0.007 0.000 0.268 83 N C -0.270 174.988 175.510 -0.421 0.000 1.171 83 N CA 0.188 52.988 53.050 -0.417 0.000 0.948 83 N CB 1.620 39.827 38.487 -0.466 0.000 1.069 83 N HN 1.001 nan 8.380 nan 0.000 0.460 84 V N 0.227 119.847 119.914 -0.490 0.000 2.588 84 V HA 0.544 4.669 4.120 0.007 0.000 0.304 84 V C -0.313 175.597 176.094 -0.307 0.000 1.042 84 V CA -1.007 61.107 62.300 -0.310 0.000 0.877 84 V CB 1.845 33.552 31.823 -0.194 0.000 0.996 84 V HN 0.304 nan 8.190 nan 0.000 0.425 85 I N 4.668 125.128 120.570 -0.183 0.000 2.325 85 I HA 0.615 4.789 4.170 0.007 0.000 0.291 85 I C 1.048 177.132 176.117 -0.055 0.000 1.019 85 I CA 0.330 61.583 61.300 -0.080 0.000 1.302 85 I CB 0.860 38.844 38.000 -0.026 0.000 1.401 85 I HN 0.936 nan 8.210 nan 0.000 0.485 86 G N 5.474 114.256 108.800 -0.030 0.000 2.557 86 G HA2 0.381 4.345 3.960 0.007 0.000 0.302 86 G HA3 0.381 4.345 3.960 0.007 0.000 0.302 86 G C 0.816 175.709 174.900 -0.012 0.000 1.311 86 G CA -0.575 44.509 45.100 -0.026 0.000 1.030 86 G HN 0.609 nan 8.290 nan 0.000 0.509 87 R N 0.151 120.643 120.500 -0.012 0.000 2.152 87 R HA -0.126 4.218 4.340 0.007 0.000 0.232 87 R C 2.318 178.620 176.300 0.004 0.000 1.117 87 R CA 1.342 57.438 56.100 -0.006 0.000 0.981 87 R CB -0.162 30.134 30.300 -0.007 0.000 0.870 87 R HN 0.706 nan 8.270 nan 0.000 0.451 88 N N 0.857 119.563 118.700 0.010 0.000 2.272 88 N HA -0.182 4.562 4.740 0.007 0.000 0.185 88 N C 1.269 176.793 175.510 0.025 0.000 1.014 88 N CA 1.376 54.438 53.050 0.020 0.000 0.870 88 N CB 0.012 38.516 38.487 0.028 0.000 0.975 88 N HN 0.180 nan 8.380 nan 0.000 0.433 89 L N 0.008 121.245 121.223 0.024 0.000 2.500 89 L HA 0.338 4.682 4.340 0.007 0.000 0.219 89 L C 2.522 179.398 176.870 0.010 0.000 1.057 89 L CA 0.378 55.234 54.840 0.028 0.000 0.854 89 L CB -0.419 41.668 42.059 0.047 0.000 1.078 89 L HN -0.001 nan 8.230 nan 0.000 0.480 90 M N -0.606 118.993 119.600 -0.001 0.000 2.296 90 M HA -0.154 4.331 4.480 0.007 0.000 0.265 90 M C 2.076 178.366 176.300 -0.016 0.000 1.064 90 M CA 1.915 57.204 55.300 -0.018 0.000 1.109 90 M CB -0.426 32.162 32.600 -0.021 0.000 1.396 90 M HN 0.427 nan 8.290 nan 0.000 0.430 91 T N -2.023 112.528 114.554 -0.004 0.000 2.821 91 T HA -0.148 4.206 4.350 0.007 0.000 0.267 91 T C 1.649 176.351 174.700 0.003 0.000 1.046 91 T CA 0.990 63.090 62.100 0.000 0.000 1.139 91 T CB -0.384 68.488 68.868 0.006 0.000 0.871 91 T HN 0.453 nan 8.240 nan 0.000 0.454 92 Q N 0.993 120.798 119.800 0.008 0.000 2.167 92 Q HA 0.079 4.424 4.340 0.007 0.000 0.202 92 Q C 2.235 178.245 176.000 0.017 0.000 0.970 92 Q CA 1.315 57.129 55.803 0.017 0.000 0.855 92 Q CB -0.436 28.317 28.738 0.026 0.000 0.911 92 Q HN 0.849 nan 8.270 nan 0.000 0.438 93 I N -3.925 116.638 120.570 -0.013 0.000 3.861 93 I HA 0.376 4.550 4.170 0.007 0.000 0.329 93 I C 0.711 176.793 176.117 -0.058 0.000 1.321 93 I CA 0.295 61.564 61.300 -0.053 0.000 1.126 93 I CB -0.153 37.734 38.000 -0.188 0.000 1.018 93 I HN 0.102 nan 8.210 nan 0.000 0.407 94 G N 1.632 110.419 108.800 -0.021 0.000 2.273 94 G HA2 -0.317 3.647 3.960 0.007 0.000 0.280 94 G HA3 -0.317 3.647 3.960 0.007 0.000 0.280 94 G C 0.202 175.088 174.900 -0.024 0.000 1.047 94 G CA 0.195 45.288 45.100 -0.012 0.000 0.869 94 G HN 0.623 nan 8.290 nan 0.000 0.502 95 C N 1.527 120.806 119.300 -0.036 0.000 2.593 95 C HA 0.825 5.289 4.460 0.007 0.000 0.409 95 C C 1.141 176.123 174.990 -0.012 0.000 1.304 95 C CA 0.734 59.732 59.018 -0.033 0.000 2.007 95 C CB -0.155 27.559 27.740 -0.044 0.000 2.614 95 C HN 1.142 nan 8.230 nan 0.000 0.585 96 T N 4.533 119.085 114.554 -0.003 0.000 2.896 96 T HA 0.587 4.942 4.350 0.007 0.000 0.297 96 T C -0.906 173.809 174.700 0.025 0.000 1.108 96 T CA -0.798 61.308 62.100 0.011 0.000 1.004 96 T CB 0.928 69.802 68.868 0.011 0.000 1.159 96 T HN 0.610 nan 8.240 nan 0.000 0.499 97 L N 1.946 123.197 121.223 0.047 0.000 2.325 97 L HA 0.608 4.952 4.340 0.007 0.000 0.279 97 L C -0.480 176.465 176.870 0.125 0.000 1.054 97 L CA -0.841 54.050 54.840 0.086 0.000 0.804 97 L CB 1.170 43.292 42.059 0.106 0.000 1.200 97 L HN 0.743 nan 8.230 nan 0.000 0.436 98 N N 2.800 121.596 118.700 0.159 0.000 2.235 98 N HA 0.778 5.523 4.740 0.007 0.000 0.293 98 N C -1.162 174.509 175.510 0.268 0.000 1.083 98 N CA -0.460 52.668 53.050 0.130 0.000 0.801 98 N CB 2.249 40.768 38.487 0.052 0.000 1.559 98 N HN 0.444 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.532 4.527 0.008 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574