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 3iew_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLXXXDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSXXXXXF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.450 32.600 -0.250 0.000 1.302 2 D N 1.939 122.211 120.400 -0.213 0.000 2.639 2 D HA 0.369 5.009 4.640 0.000 0.000 0.233 2 D C -1.266 174.989 176.300 -0.076 0.000 1.161 2 D CA 0.169 54.128 54.000 -0.069 0.000 1.003 2 D CB -0.172 40.609 40.800 -0.033 0.000 1.034 2 D HN 0.218 nan 8.370 nan 0.000 0.514 3 F N 1.867 121.868 119.950 0.085 0.000 2.410 3 F HA 0.445 4.972 4.527 0.001 0.000 0.334 3 F C 1.312 177.150 175.800 0.064 0.000 1.134 3 F CA -0.171 57.875 58.000 0.077 0.000 1.227 3 F CB 0.787 39.813 39.000 0.043 0.000 1.194 3 F HN -0.093 nan 8.300 nan 0.000 0.571 4 R N 2.913 123.543 120.500 0.218 0.000 2.698 4 R HA 0.584 4.924 4.340 0.000 0.000 0.275 4 R C -1.013 175.305 176.300 0.030 0.000 1.001 4 R CA -0.850 55.292 56.100 0.070 0.000 0.896 4 R CB 2.175 32.428 30.300 -0.079 0.000 1.218 4 R HN 0.790 nan 8.270 nan 0.000 0.462 5 I N -2.036 118.537 120.570 0.005 0.000 2.562 5 I HA 0.890 5.060 4.170 0.000 0.000 0.301 5 I C -0.125 175.973 176.117 -0.031 0.000 1.003 5 I CA -0.831 60.464 61.300 -0.009 0.000 1.127 5 I CB 2.497 40.498 38.000 0.002 0.000 1.304 5 I HN 0.547 nan 8.210 nan 0.000 0.446 6 G N 4.082 112.863 108.800 -0.031 0.000 2.612 6 G HA2 0.635 4.595 3.960 0.000 0.000 0.298 6 G HA3 0.635 4.595 3.960 0.000 0.000 0.298 6 G C -1.639 173.258 174.900 -0.004 0.000 1.336 6 G CA -0.610 44.475 45.100 -0.024 0.000 0.953 6 G HN 0.857 nan 8.290 nan 0.000 0.482 7 Q N -0.480 119.327 119.800 0.013 0.000 2.423 7 Q HA 0.796 5.136 4.340 0.000 0.000 0.278 7 Q C -0.437 175.596 176.000 0.055 0.000 1.097 7 Q CA -0.945 54.876 55.803 0.030 0.000 0.809 7 Q CB 2.156 30.912 28.738 0.030 0.000 1.391 7 Q HN 0.998 nan 8.270 nan 0.000 0.428 8 G N 0.504 109.350 108.800 0.076 0.000 2.620 8 G HA2 0.578 4.538 3.960 0.000 0.000 0.301 8 G HA3 0.578 4.538 3.960 0.000 0.000 0.301 8 G C -2.337 172.666 174.900 0.172 0.000 1.347 8 G CA -0.799 44.367 45.100 0.109 0.000 0.971 8 G HN 0.610 nan 8.290 nan 0.000 0.488 9 Y N 0.838 121.166 120.300 0.046 0.000 2.524 9 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 9 Y C -1.582 174.358 175.900 0.067 0.000 1.005 9 Y CA -0.779 57.350 58.100 0.049 0.000 1.025 9 Y CB 2.858 41.340 38.460 0.037 0.000 1.275 9 Y HN 0.659 nan 8.280 nan 0.000 0.460 10 D N 2.364 122.287 120.400 -0.794 0.000 2.653 10 D HA 0.563 5.203 4.640 0.000 0.000 0.258 10 D C -2.062 173.789 176.300 -0.747 0.000 1.252 10 D CA -0.204 53.435 54.000 -0.602 0.000 0.777 10 D CB 2.550 43.301 40.800 -0.081 0.000 1.339 10 D HN 0.569 nan 8.370 nan 0.000 0.422 11 V N 2.111 121.768 119.914 -0.427 0.000 3.048 11 V HA 0.579 4.699 4.120 0.000 0.000 0.303 11 V C -1.890 174.054 176.094 -0.250 0.000 1.214 11 V CA -0.285 61.883 62.300 -0.219 0.000 0.984 11 V CB 2.157 33.927 31.823 -0.088 0.000 1.054 11 V HN 0.720 nan 8.190 nan 0.000 0.430 12 H N 3.211 122.279 119.070 -0.004 0.000 2.930 12 H HA 0.375 4.932 4.556 0.000 0.000 0.371 12 H C -0.928 174.415 175.328 0.025 0.000 1.169 12 H CA -0.531 55.526 56.048 0.014 0.000 1.157 12 H CB 2.373 32.146 29.762 0.018 0.000 1.789 12 H HN 0.766 nan 8.280 nan 0.000 0.547 13 Q N 1.448 121.330 119.800 0.136 0.000 2.364 13 Q HA 0.161 4.501 4.340 0.000 0.000 0.267 13 Q C -0.892 175.172 176.000 0.107 0.000 0.999 13 Q CA -0.451 55.407 55.803 0.091 0.000 0.886 13 Q CB 0.594 29.365 28.738 0.054 0.000 1.243 13 Q HN 0.253 nan 8.270 nan 0.000 0.415 14 L N 5.871 127.154 121.223 0.100 0.000 2.262 14 L HA 0.472 4.812 4.340 0.000 0.000 0.288 14 L C -1.213 175.711 176.870 0.089 0.000 1.035 14 L CA -0.261 54.642 54.840 0.105 0.000 0.820 14 L CB 1.146 43.281 42.059 0.127 0.000 1.204 14 L HN 0.497 nan 8.230 nan 0.000 0.424 15 V N 2.898 122.855 119.914 0.073 0.000 3.114 15 V HA 0.763 4.883 4.120 0.000 0.000 0.308 15 V C -2.742 173.370 176.094 0.031 0.000 1.168 15 V CA -2.313 60.016 62.300 0.047 0.000 1.015 15 V CB 1.710 33.556 31.823 0.037 0.000 1.050 15 V HN 0.485 nan 8.190 nan 0.000 0.433 16 P HA 0.451 nan 4.420 nan 0.000 0.272 16 P C 0.916 178.216 177.300 0.000 0.000 1.230 16 P CA 1.702 64.797 63.100 -0.008 0.000 0.788 16 P CB 0.910 32.597 31.700 -0.020 0.000 0.949 17 G N -0.174 108.623 108.800 -0.005 0.000 2.175 17 G HA2 -0.173 3.787 3.960 0.000 0.000 0.244 17 G HA3 -0.173 3.787 3.960 0.000 0.000 0.244 17 G C 0.093 174.995 174.900 0.003 0.000 0.982 17 G CA -0.372 44.727 45.100 -0.002 0.000 0.641 17 G HN 0.520 nan 8.290 nan 0.000 0.527 18 R N 0.311 120.815 120.500 0.007 0.000 2.803 18 R HA 0.608 4.948 4.340 0.000 0.000 0.276 18 R C -2.733 173.572 176.300 0.009 0.000 0.978 18 R CA -1.909 54.194 56.100 0.006 0.000 0.939 18 R CB 1.864 32.169 30.300 0.007 0.000 1.179 18 R HN 0.171 nan 8.270 nan 0.000 0.472 19 P HA 0.175 nan 4.420 nan 0.000 0.281 19 P C -0.570 176.726 177.300 -0.006 0.000 1.249 19 P CA -0.730 62.370 63.100 -0.000 0.000 0.810 19 P CB 0.764 32.456 31.700 -0.013 0.000 1.008 20 L N 3.664 124.889 121.223 0.003 0.000 2.295 20 L HA 0.361 4.701 4.340 0.000 0.000 0.288 20 L C -0.542 176.281 176.870 -0.079 0.000 1.079 20 L CA -0.041 54.784 54.840 -0.026 0.000 0.830 20 L CB -0.893 41.162 42.059 -0.006 0.000 1.200 20 L HN 0.222 nan 8.230 nan 0.000 0.438 21 I N 6.932 127.444 120.570 -0.097 0.000 2.390 21 I HA 0.398 4.568 4.170 0.000 0.000 0.283 21 I C -0.595 175.438 176.117 -0.140 0.000 1.016 21 I CA -0.218 61.013 61.300 -0.115 0.000 1.151 21 I CB 1.032 38.968 38.000 -0.107 0.000 1.293 21 I HN 0.464 nan 8.210 nan 0.000 0.458 22 I N 4.806 125.294 120.570 -0.136 0.000 2.498 22 I HA 0.406 4.577 4.170 0.000 0.000 0.290 22 I C 0.973 177.025 176.117 -0.108 0.000 1.032 22 I CA -0.688 60.533 61.300 -0.130 0.000 1.073 22 I CB 1.996 39.925 38.000 -0.119 0.000 1.251 22 I HN 0.786 nan 8.210 nan 0.000 0.426 23 G N 4.075 112.811 108.800 -0.106 0.000 2.341 23 G HA2 -0.142 3.818 3.960 0.000 0.000 0.292 23 G HA3 -0.142 3.818 3.960 0.000 0.000 0.292 23 G C 0.992 175.849 174.900 -0.071 0.000 1.021 23 G CA 0.746 45.799 45.100 -0.079 0.000 0.905 23 G HN 1.632 nan 8.290 nan 0.000 0.508 24 G N -3.315 105.433 108.800 -0.087 0.000 2.148 24 G HA2 -0.013 3.947 3.960 0.000 0.000 0.254 24 G HA3 -0.013 3.947 3.960 0.000 0.000 0.254 24 G C 0.304 175.167 174.900 -0.062 0.000 0.981 24 G CA 0.629 45.687 45.100 -0.071 0.000 0.670 24 G HN 1.669 nan 8.290 nan 0.000 0.528 25 V N 1.002 120.872 119.914 -0.074 0.000 2.448 25 V HA 0.588 4.708 4.120 0.000 0.000 0.295 25 V C 0.534 176.563 176.094 -0.109 0.000 1.025 25 V CA -0.294 61.962 62.300 -0.073 0.000 0.859 25 V CB 1.880 33.665 31.823 -0.063 0.000 0.988 25 V HN 0.250 nan 8.190 nan 0.000 0.431 26 T N 6.700 121.199 114.554 -0.091 0.000 2.780 26 T HA 0.558 4.908 4.350 0.000 0.000 0.294 26 T C -0.147 174.468 174.700 -0.143 0.000 0.949 26 T CA 0.196 62.238 62.100 -0.096 0.000 1.074 26 T CB 0.206 69.042 68.868 -0.054 0.000 0.910 26 T HN 0.366 nan 8.240 nan 0.000 0.501 27 I N 6.256 126.720 120.570 -0.177 0.000 2.378 27 I HA 0.304 4.474 4.170 0.000 0.000 0.291 27 I C -1.914 174.154 176.117 -0.082 0.000 0.992 27 I CA -2.842 58.292 61.300 -0.276 0.000 1.154 27 I CB 2.148 39.901 38.000 -0.410 0.000 1.315 27 I HN 0.369 nan 8.210 nan 0.000 0.448 28 P HA 0.019 nan 4.420 nan 0.000 0.260 28 P C -1.399 176.014 177.300 0.187 0.000 1.207 28 P CA 0.576 63.720 63.100 0.073 0.000 0.780 28 P CB 0.213 31.966 31.700 0.087 0.000 0.789 29 Y N 1.728 122.012 120.300 -0.026 0.000 2.604 29 Y HA 0.121 4.671 4.550 -0.000 0.000 0.331 29 Y C 0.868 176.760 175.900 -0.013 0.000 1.158 29 Y CA -0.862 57.228 58.100 -0.017 0.000 1.056 29 Y CB 1.513 39.957 38.460 -0.026 0.000 1.330 29 Y HN 0.151 nan 8.280 nan 0.000 0.457 30 E N 1.416 121.318 120.200 -0.497 0.000 2.274 30 E HA 0.080 4.430 4.350 0.000 0.000 0.194 30 E C -0.133 176.337 176.600 -0.217 0.000 0.996 30 E CA 0.956 57.156 56.400 -0.333 0.000 0.840 30 E CB 0.183 29.644 29.700 -0.399 0.000 0.772 30 E HN 0.363 nan 8.360 nan 0.000 0.491 31 R N -1.040 119.338 120.500 -0.202 0.000 2.919 31 R HA 0.757 5.097 4.340 0.000 0.000 0.260 31 R C 0.031 176.426 176.300 0.159 0.000 1.067 31 R CA -0.584 55.526 56.100 0.016 0.000 1.003 31 R CB 1.960 32.290 30.300 0.050 0.000 1.192 31 R HN 0.100 nan 8.270 nan 0.000 0.488 32 G N 0.220 109.081 108.800 0.102 0.000 2.827 32 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 32 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 32 G C -1.478 173.453 174.900 0.053 0.000 1.362 32 G CA -0.851 44.294 45.100 0.075 0.000 0.809 32 G HN 0.240 nan 8.290 nan 0.000 0.522 33 L N 0.276 121.505 121.223 0.011 0.000 2.309 33 L HA 0.736 5.076 4.340 0.000 0.000 0.282 33 L C 0.923 177.790 176.870 -0.004 0.000 1.036 33 L CA -0.748 54.097 54.840 0.008 0.000 0.806 33 L CB 1.221 43.247 42.059 -0.056 0.000 1.220 33 L HN 0.688 nan 8.230 nan 0.000 0.429 39 A N 0.575 123.301 122.820 -0.158 0.000 2.930 39 A HA -0.140 4.180 4.320 0.000 0.000 0.273 39 A C 0.118 177.359 177.584 -0.572 0.000 1.435 39 A CA 0.782 52.551 52.037 -0.446 0.000 0.780 39 A CB -2.219 16.485 19.000 -0.492 0.000 1.034 39 A HN 0.425 nan 8.150 nan 0.000 0.562 40 D N 0.327 120.380 120.400 -0.579 0.000 2.398 40 D HA 0.268 4.908 4.640 0.000 0.000 0.250 40 D C 1.287 177.208 176.300 -0.632 0.000 1.287 40 D CA 0.921 54.604 54.000 -0.528 0.000 0.992 40 D CB 0.718 41.269 40.800 -0.416 0.000 1.071 40 D HN 0.541 nan 8.370 nan 0.000 0.514 41 V N 5.248 124.982 119.914 -0.301 0.000 2.392 41 V HA -0.236 3.884 4.120 0.000 0.000 0.249 41 V C 2.125 178.166 176.094 -0.088 0.000 1.059 41 V CA 1.467 63.731 62.300 -0.059 0.000 1.051 41 V CB -0.267 31.593 31.823 0.061 0.000 0.658 41 V HN 0.527 nan 8.190 nan 0.000 0.455 42 L N -0.184 120.966 121.223 -0.122 0.000 2.027 42 L HA -0.086 4.254 4.340 0.000 0.000 0.206 42 L C 2.178 179.003 176.870 -0.075 0.000 1.074 42 L CA 2.174 56.964 54.840 -0.083 0.000 0.745 42 L CB -0.573 41.438 42.059 -0.080 0.000 0.898 42 L HN 0.316 nan 8.230 nan 0.000 0.433 43 L N -1.524 119.620 121.223 -0.131 0.000 2.156 43 L HA -0.181 4.159 4.340 0.000 0.000 0.208 43 L C 2.467 179.358 176.870 0.034 0.000 1.095 43 L CA 1.099 55.893 54.840 -0.078 0.000 0.770 43 L CB -0.894 41.099 42.059 -0.109 0.000 0.914 43 L HN 0.432 nan 8.230 nan 0.000 0.439 44 H N -0.079 118.995 119.070 0.007 0.000 2.319 44 H HA -0.154 4.402 4.556 0.000 0.000 0.299 44 H C 2.418 177.768 175.328 0.036 0.000 1.092 44 H CA 0.846 56.921 56.048 0.044 0.000 1.302 44 H CB 0.056 29.867 29.762 0.082 0.000 1.373 44 H HN 0.392 nan 8.280 nan 0.000 0.497 45 A N 1.200 124.100 122.820 0.133 0.000 1.883 45 A HA -0.186 4.134 4.320 0.000 0.000 0.217 45 A C 2.415 180.030 177.584 0.052 0.000 1.186 45 A CA 1.680 53.760 52.037 0.072 0.000 0.624 45 A CB -0.788 18.225 19.000 0.022 0.000 0.822 45 A HN 0.325 nan 8.150 nan 0.000 0.444 46 I N -0.600 119.984 120.570 0.023 0.000 2.226 46 I HA -0.226 3.944 4.170 0.000 0.000 0.245 46 I C 2.619 178.712 176.117 -0.041 0.000 1.100 46 I CA 1.727 63.020 61.300 -0.011 0.000 1.374 46 I CB -0.715 37.269 38.000 -0.027 0.000 1.057 46 I HN 0.272 nan 8.210 nan 0.000 0.413 47 T N -0.005 114.534 114.554 -0.025 0.000 2.684 47 T HA -0.229 4.122 4.350 0.000 0.000 0.267 47 T C 1.607 176.251 174.700 -0.094 0.000 1.036 47 T CA 1.765 63.803 62.100 -0.103 0.000 1.148 47 T CB -0.330 68.566 68.868 0.047 0.000 0.863 47 T HN 0.293 nan 8.240 nan 0.000 0.436 48 D N 0.881 121.325 120.400 0.073 0.000 2.117 48 D HA -0.004 4.636 4.640 0.000 0.000 0.197 48 D C 2.353 178.697 176.300 0.074 0.000 0.987 48 D CA 1.203 55.287 54.000 0.139 0.000 0.829 48 D CB -0.475 40.408 40.800 0.139 0.000 0.961 48 D HN 0.371 nan 8.370 nan 0.000 0.460 49 A N 0.397 123.232 122.820 0.024 0.000 1.908 49 A HA -0.167 4.153 4.320 0.000 0.000 0.218 49 A C 2.433 179.987 177.584 -0.050 0.000 1.181 49 A CA 1.129 53.164 52.037 -0.003 0.000 0.627 49 A CB -0.777 18.220 19.000 -0.006 0.000 0.818 49 A HN 0.267 nan 8.150 nan 0.000 0.445 50 L N -2.213 118.937 121.223 -0.121 0.000 2.056 50 L HA -0.116 4.224 4.340 0.000 0.000 0.207 50 L C 2.447 179.208 176.870 -0.181 0.000 1.078 50 L CA 1.034 55.757 54.840 -0.195 0.000 0.749 50 L CB -0.548 41.336 42.059 -0.292 0.000 0.901 50 L HN 0.331 nan 8.230 nan 0.000 0.433 51 F N 0.489 120.372 119.950 -0.112 0.000 2.161 51 F HA -0.133 4.394 4.527 0.000 0.000 0.300 51 F C 2.478 178.217 175.800 -0.103 0.000 1.089 51 F CA 1.186 59.102 58.000 -0.140 0.000 1.282 51 F CB -1.500 37.389 39.000 -0.184 0.000 1.010 51 F HN 0.024 nan 8.300 nan 0.000 0.485 52 G N -0.574 108.287 108.800 0.103 0.000 2.446 52 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 52 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 52 G C 1.914 176.789 174.900 -0.043 0.000 1.168 52 G CA 0.946 46.066 45.100 0.032 0.000 0.771 52 G HN 0.467 nan 8.290 nan 0.000 0.551 53 A N 0.860 123.619 122.820 -0.102 0.000 1.930 53 A HA 0.386 4.706 4.320 0.000 0.000 0.217 53 A C 2.651 179.979 177.584 -0.427 0.000 1.175 53 A CA 2.006 53.919 52.037 -0.205 0.000 0.627 53 A CB -0.491 18.390 19.000 -0.199 0.000 0.815 53 A HN 0.781 nan 8.150 nan 0.000 0.443 54 A N -1.697 120.875 122.820 -0.413 0.000 2.169 54 A HA 0.472 4.792 4.320 0.000 0.000 0.212 54 A C 1.444 178.962 177.584 -0.110 0.000 1.153 54 A CA 1.161 52.880 52.037 -0.529 0.000 0.756 54 A CB -0.787 18.122 19.000 -0.150 0.000 0.813 54 A HN 2.043 nan 8.150 nan 0.000 0.471 55 A N -1.390 121.402 122.820 -0.047 0.000 2.846 55 A HA -0.129 4.191 4.320 0.000 0.000 0.287 55 A C 0.471 178.099 177.584 0.073 0.000 1.469 55 A CA 1.004 53.057 52.037 0.026 0.000 0.757 55 A CB -2.362 16.662 19.000 0.039 0.000 1.033 55 A HN 0.677 nan 8.150 nan 0.000 0.516 56 L N -0.937 120.350 121.223 0.105 0.000 2.928 56 L HA 0.499 4.839 4.340 0.000 0.000 0.246 56 L C 1.642 178.554 176.870 0.070 0.000 1.239 56 L CA 0.341 55.261 54.840 0.134 0.000 1.035 56 L CB -0.418 41.786 42.059 0.243 0.000 1.360 56 L HN 1.511 nan 8.230 nan 0.000 0.529 57 G N 1.838 110.648 108.800 0.017 0.000 2.552 57 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 57 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 57 G C -0.586 174.295 174.900 -0.032 0.000 1.174 57 G CA 0.255 45.336 45.100 -0.032 0.000 0.955 57 G HN 0.553 nan 8.290 nan 0.000 0.546 58 D N -1.786 118.555 120.400 -0.099 0.000 2.643 58 D HA 0.592 5.232 4.640 0.000 0.000 0.283 58 D C 1.160 177.367 176.300 -0.154 0.000 1.242 58 D CA -0.103 53.866 54.000 -0.051 0.000 0.863 58 D CB 0.539 41.343 40.800 0.007 0.000 1.382 58 D HN 0.854 nan 8.370 nan 0.000 0.444 59 I N 0.234 120.825 120.570 0.034 0.000 2.208 59 I HA -0.102 4.068 4.170 0.000 0.000 0.245 59 I C 1.981 178.065 176.117 -0.055 0.000 1.097 59 I CA 2.056 63.395 61.300 0.065 0.000 1.363 59 I CB -0.338 37.798 38.000 0.227 0.000 1.051 59 I HN 0.645 nan 8.210 nan 0.000 0.413 60 G N 0.104 108.883 108.800 -0.036 0.000 2.442 60 G HA2 -0.314 3.647 3.960 0.000 0.000 0.219 60 G HA3 -0.314 3.647 3.960 0.000 0.000 0.219 60 G C 1.724 176.566 174.900 -0.095 0.000 1.141 60 G CA 0.745 45.822 45.100 -0.038 0.000 0.763 60 G HN 0.291 nan 8.290 nan 0.000 0.554 61 R N -0.621 119.783 120.500 -0.159 0.000 2.115 61 R HA 0.032 4.372 4.340 0.000 0.000 0.226 61 R C 2.320 178.385 176.300 -0.390 0.000 1.100 61 R CA 1.098 57.057 56.100 -0.234 0.000 0.980 61 R CB -0.281 29.867 30.300 -0.252 0.000 0.875 61 R HN 0.510 nan 8.270 nan 0.000 0.445 62 H N -2.028 116.664 119.070 -0.629 0.000 2.415 62 H HA 0.041 4.598 4.556 0.000 0.000 0.297 62 H C -0.227 174.638 175.328 -0.772 0.000 1.048 62 H CA 0.788 56.291 56.048 -0.907 0.000 1.365 62 H CB 0.409 29.186 29.762 -1.642 0.000 1.421 62 H HN 0.023 nan 8.280 nan 0.000 0.533 63 F N 1.802 121.697 119.950 -0.091 0.000 2.552 63 F HA 0.222 4.749 4.527 0.000 0.000 0.369 63 F C 0.579 176.374 175.800 -0.008 0.000 1.112 63 F CA -1.171 56.725 58.000 -0.173 0.000 1.129 63 F CB 0.736 39.523 39.000 -0.354 0.000 1.360 63 F HN -0.076 nan 8.300 nan 0.000 0.473 71 K N 1.201 121.669 120.400 0.113 0.000 2.063 71 K HA 0.207 4.528 4.320 0.000 0.000 0.208 71 K C 1.844 178.484 176.600 0.067 0.000 1.048 71 K CA 1.771 58.106 56.287 0.081 0.000 0.928 71 K CB -1.186 31.335 32.500 0.036 0.000 0.713 71 K HN 0.430 nan 8.250 nan 0.000 0.442 72 G N -0.382 108.449 108.800 0.052 0.000 4.433 72 G HA2 0.522 4.482 3.960 0.000 0.000 0.304 72 G HA3 0.522 4.482 3.960 0.000 0.000 0.304 72 G C -0.029 174.895 174.900 0.040 0.000 1.254 72 G CA 0.416 45.539 45.100 0.038 0.000 0.999 72 G HN 0.764 nan 8.290 nan 0.000 0.576 73 A N 1.257 124.114 122.820 0.060 0.000 2.274 73 A HA 0.612 4.932 4.320 0.000 0.000 0.309 73 A C 0.116 177.707 177.584 0.012 0.000 1.226 73 A CA -0.645 51.417 52.037 0.042 0.000 0.853 73 A CB 0.742 19.788 19.000 0.076 0.000 1.146 73 A HN 0.425 nan 8.150 nan 0.000 0.518 74 D N 1.622 122.020 120.400 -0.005 0.000 2.411 74 D HA 0.248 4.888 4.640 0.000 0.000 0.251 74 D C 0.850 177.134 176.300 -0.026 0.000 1.201 74 D CA 0.024 54.017 54.000 -0.012 0.000 0.996 74 D CB 0.461 41.248 40.800 -0.021 0.000 1.101 74 D HN 0.157 nan 8.370 nan 0.000 0.504 75 S N -0.815 114.875 115.700 -0.016 0.000 2.447 75 S HA -0.081 4.389 4.470 0.000 0.000 0.233 75 S C 1.745 176.319 174.600 -0.043 0.000 1.006 75 S CA 0.456 58.657 58.200 0.000 0.000 0.957 75 S CB -0.233 62.932 63.200 -0.059 0.000 0.773 75 S HN 0.396 nan 8.310 nan 0.000 0.507 76 R N 1.189 121.657 120.500 -0.054 0.000 2.092 76 R HA 0.049 4.389 4.340 0.000 0.000 0.231 76 R C 2.564 178.830 176.300 -0.057 0.000 1.119 76 R CA 1.191 57.260 56.100 -0.052 0.000 0.970 76 R CB -0.426 29.848 30.300 -0.043 0.000 0.864 76 R HN 0.400 nan 8.270 nan 0.000 0.440 77 A N 1.370 124.153 122.820 -0.062 0.000 1.898 77 A HA -0.089 4.231 4.320 0.000 0.000 0.216 77 A C 2.188 179.681 177.584 -0.151 0.000 1.181 77 A CA 0.966 52.962 52.037 -0.068 0.000 0.620 77 A CB -0.460 18.516 19.000 -0.040 0.000 0.819 77 A HN 0.140 nan 8.150 nan 0.000 0.442 78 L N -1.110 119.964 121.223 -0.247 0.000 2.017 78 L HA -0.186 4.154 4.340 0.000 0.000 0.208 78 L C 2.596 179.334 176.870 -0.220 0.000 1.073 78 L CA 1.333 55.871 54.840 -0.503 0.000 0.745 78 L CB -0.657 41.114 42.059 -0.480 0.000 0.894 78 L HN 0.454 nan 8.230 nan 0.000 0.432 79 L N 0.121 121.285 121.223 -0.099 0.000 2.012 79 L HA -0.222 4.118 4.340 0.000 0.000 0.210 79 L C 2.790 179.623 176.870 -0.061 0.000 1.073 79 L CA 1.761 56.562 54.840 -0.065 0.000 0.748 79 L CB -0.502 41.525 42.059 -0.053 0.000 0.891 79 L HN 0.086 nan 8.230 nan 0.000 0.431 80 R N -0.766 119.705 120.500 -0.048 0.000 2.091 80 R HA -0.217 4.124 4.340 0.000 0.000 0.238 80 R C 2.222 178.530 176.300 0.014 0.000 1.136 80 R CA 1.500 57.589 56.100 -0.019 0.000 0.959 80 R CB -0.396 29.898 30.300 -0.010 0.000 0.856 80 R HN 0.385 nan 8.270 nan 0.000 0.437 81 E N 0.729 120.942 120.200 0.022 0.000 2.106 81 E HA -0.167 4.183 4.350 0.000 0.000 0.192 81 E C 1.924 178.653 176.600 0.215 0.000 0.984 81 E CA 1.172 57.651 56.400 0.133 0.000 0.806 81 E CB -0.514 29.260 29.700 0.123 0.000 0.750 81 E HN 0.322 nan 8.360 nan 0.000 0.458 82 C N 0.351 119.751 119.300 0.167 0.000 2.393 82 C HA -0.100 4.360 4.460 0.000 0.000 0.276 82 C C 2.775 177.679 174.990 -0.144 0.000 1.215 82 C CA 1.901 60.867 59.018 -0.086 0.000 1.743 82 C CB -1.427 26.043 27.740 -0.450 0.000 2.044 82 C HN 0.543 nan 8.230 nan 0.000 0.464 83 A N -0.296 122.468 122.820 -0.093 0.000 1.908 83 A HA -0.168 4.153 4.320 0.000 0.000 0.218 83 A C 2.485 180.079 177.584 0.016 0.000 1.181 83 A CA 2.502 54.508 52.037 -0.052 0.000 0.627 83 A CB -1.385 17.595 19.000 -0.034 0.000 0.818 83 A HN 0.774 nan 8.150 nan 0.000 0.445 84 S N -0.521 115.211 115.700 0.052 0.000 2.368 84 S HA -0.197 4.273 4.470 0.000 0.000 0.225 84 S C 2.170 176.838 174.600 0.113 0.000 1.030 84 S CA 1.462 59.712 58.200 0.083 0.000 0.999 84 S CB -0.366 62.894 63.200 0.100 0.000 0.844 84 S HN 0.636 nan 8.310 nan 0.000 0.459 85 R N 0.128 120.719 120.500 0.151 0.000 2.092 85 R HA 0.004 4.344 4.340 0.000 0.000 0.231 85 R C 2.294 178.706 176.300 0.186 0.000 1.119 85 R CA 1.425 57.645 56.100 0.201 0.000 0.970 85 R CB -0.685 29.802 30.300 0.311 0.000 0.864 85 R HN 0.344 nan 8.270 nan 0.000 0.440 86 V N 1.324 121.317 119.914 0.132 0.000 2.343 86 V HA -0.244 3.876 4.120 0.000 0.000 0.247 86 V C 2.525 178.737 176.094 0.196 0.000 1.051 86 V CA 1.979 64.373 62.300 0.156 0.000 1.036 86 V CB -0.719 31.126 31.823 0.037 0.000 0.654 86 V HN 0.388 nan 8.190 nan 0.000 0.451 87 A N -0.392 122.501 122.820 0.122 0.000 1.908 87 A HA -0.284 4.036 4.320 0.000 0.000 0.218 87 A C 2.367 179.995 177.584 0.073 0.000 1.181 87 A CA 2.634 54.726 52.037 0.092 0.000 0.627 87 A CB -0.884 18.153 19.000 0.062 0.000 0.818 87 A HN 0.641 nan 8.150 nan 0.000 0.445 88 Q N -1.092 118.761 119.800 0.087 0.000 2.170 88 Q HA 0.161 4.501 4.340 0.000 0.000 0.203 88 Q C 2.221 178.251 176.000 0.050 0.000 0.976 88 Q CA 2.143 57.986 55.803 0.067 0.000 0.858 88 Q CB -1.204 27.588 28.738 0.089 0.000 0.907 88 Q HN 1.228 nan 8.270 nan 0.000 0.433 89 A N -1.168 121.708 122.820 0.093 0.000 2.235 89 A HA 0.464 4.785 4.320 0.000 0.000 0.208 89 A C 2.002 179.465 177.584 -0.202 0.000 1.172 89 A CA 1.249 53.320 52.037 0.057 0.000 0.786 89 A CB -0.332 18.832 19.000 0.272 0.000 0.804 89 A HN 1.699 nan 8.150 nan 0.000 0.479 90 G N -2.431 106.252 108.800 -0.194 0.000 2.184 90 G HA2 -0.187 3.773 3.960 0.000 0.000 0.206 90 G HA3 -0.187 3.773 3.960 0.000 0.000 0.206 90 G C -0.122 174.547 174.900 -0.384 0.000 0.995 90 G CA -0.084 44.811 45.100 -0.342 0.000 0.651 90 G HN 0.318 nan 8.290 nan 0.000 0.511 91 F N 1.726 121.673 119.950 -0.006 0.000 2.420 91 F HA 0.757 5.285 4.527 0.001 0.000 0.342 91 F C 0.670 176.462 175.800 -0.014 0.000 1.113 91 F CA -0.446 57.544 58.000 -0.015 0.000 1.059 91 F CB 1.877 40.876 39.000 -0.002 0.000 1.128 91 F HN 0.292 nan 8.300 nan 0.000 0.475 92 A N 4.619 127.531 122.820 0.154 0.000 2.301 92 A HA 0.713 5.033 4.320 0.000 0.000 0.312 92 A C -0.257 177.387 177.584 0.101 0.000 1.182 92 A CA -0.671 51.422 52.037 0.093 0.000 0.826 92 A CB 0.262 19.290 19.000 0.046 0.000 1.134 92 A HN 0.741 nan 8.150 nan 0.000 0.501 93 I N 2.533 123.144 120.570 0.069 0.000 2.474 93 I HA 0.212 4.382 4.170 0.000 0.000 0.287 93 I C 1.068 177.223 176.117 0.063 0.000 1.048 93 I CA -0.531 60.801 61.300 0.053 0.000 1.383 93 I CB 0.805 38.817 38.000 0.020 0.000 1.412 93 I HN 0.744 nan 8.210 nan 0.000 0.531 94 R N 3.884 124.432 120.500 0.079 0.000 2.142 94 R HA 0.214 4.554 4.340 0.000 0.000 0.204 94 R C 0.101 176.433 176.300 0.054 0.000 1.059 94 R CA 0.563 56.718 56.100 0.092 0.000 1.055 94 R CB -0.143 30.257 30.300 0.167 0.000 0.976 94 R HN 0.882 nan 8.270 nan 0.000 0.483 95 N N -1.024 117.698 118.700 0.037 0.000 2.961 95 N HA 0.110 4.851 4.740 0.000 0.000 0.245 95 N C -1.506 174.006 175.510 0.003 0.000 1.404 95 N CA -0.478 52.581 53.050 0.015 0.000 0.880 95 N CB 1.802 40.295 38.487 0.009 0.000 1.461 95 N HN -0.235 nan 8.380 nan 0.000 0.510 96 V N 0.408 120.319 119.914 -0.004 0.000 2.709 96 V HA 0.493 4.613 4.120 0.000 0.000 0.308 96 V C -0.996 175.093 176.094 -0.009 0.000 1.062 96 V CA -0.458 61.835 62.300 -0.010 0.000 0.901 96 V CB 1.622 33.435 31.823 -0.017 0.000 1.003 96 V HN 0.892 nan 8.190 nan 0.000 0.425 97 D N 2.045 122.440 120.400 -0.008 0.000 2.601 97 D HA 0.842 5.482 4.640 0.000 0.000 0.230 97 D C -0.766 175.531 176.300 -0.004 0.000 1.106 97 D CA -0.040 53.956 54.000 -0.007 0.000 0.873 97 D CB 2.526 43.322 40.800 -0.006 0.000 1.515 97 D HN 0.773 nan 8.370 nan 0.000 0.468 98 S N 0.120 115.817 115.700 -0.004 0.000 2.588 98 S HA 0.771 5.241 4.470 0.000 0.000 0.269 98 S C -1.276 173.323 174.600 -0.002 0.000 1.157 98 S CA -0.840 57.359 58.200 -0.002 0.000 0.824 98 S CB 1.697 64.892 63.200 -0.008 0.000 1.126 98 S HN 0.306 nan 8.310 nan 0.000 0.464 99 T N 1.558 116.113 114.554 0.001 0.000 2.881 99 T HA 0.570 4.920 4.350 0.000 0.000 0.290 99 T C -0.707 173.990 174.700 -0.006 0.000 1.000 99 T CA -0.454 61.645 62.100 -0.001 0.000 0.978 99 T CB 0.789 69.661 68.868 0.007 0.000 0.997 99 T HN 0.629 nan 8.240 nan 0.000 0.443 100 I N 3.331 123.892 120.570 -0.014 0.000 2.336 100 I HA 0.458 4.628 4.170 0.000 0.000 0.292 100 I C -0.287 175.818 176.117 -0.019 0.000 0.991 100 I CA -0.742 60.545 61.300 -0.023 0.000 1.227 100 I CB 1.211 39.192 38.000 -0.033 0.000 1.366 100 I HN 0.463 nan 8.210 nan 0.000 0.466 101 I N 6.324 126.884 120.570 -0.017 0.000 2.328 101 I HA 0.612 4.782 4.170 0.000 0.000 0.287 101 I C -0.051 176.051 176.117 -0.024 0.000 1.012 101 I CA -0.265 61.025 61.300 -0.018 0.000 1.195 101 I CB 1.193 39.187 38.000 -0.011 0.000 1.350 101 I HN 0.640 nan 8.210 nan 0.000 0.464 102 A N 4.696 127.496 122.820 -0.033 0.000 2.429 102 A HA 0.404 4.724 4.320 0.000 0.000 0.289 102 A C 0.172 177.731 177.584 -0.042 0.000 1.043 102 A CA -0.494 51.517 52.037 -0.043 0.000 0.722 102 A CB 1.863 20.818 19.000 -0.074 0.000 1.243 102 A HN 0.612 nan 8.150 nan 0.000 0.415 103 Q N 1.445 121.228 119.800 -0.027 0.000 2.124 103 Q HA 0.263 4.603 4.340 0.000 0.000 0.202 103 Q C 0.540 176.529 176.000 -0.019 0.000 0.977 103 Q CA 2.303 58.097 55.803 -0.015 0.000 0.850 103 Q CB 0.054 28.794 28.738 0.005 0.000 0.901 103 Q HN 1.463 nan 8.270 nan 0.000 0.429 104 A N -0.788 122.003 122.820 -0.048 0.000 2.610 104 A HA 0.645 4.965 4.320 0.000 0.000 0.291 104 A C -2.721 174.651 177.584 -0.354 0.000 1.086 104 A CA -1.169 50.807 52.037 -0.101 0.000 0.677 104 A CB 0.791 19.813 19.000 0.036 0.000 1.278 104 A HN 0.111 nan 8.150 nan 0.000 0.414 105 P HA 0.292 nan 4.420 nan 0.000 0.297 105 P C -0.863 176.370 177.300 -0.112 0.000 1.303 105 P CA -0.377 62.560 63.100 -0.273 0.000 0.753 105 P CB 0.447 31.949 31.700 -0.329 0.000 1.281 106 K N 0.501 120.890 120.400 -0.019 0.000 2.412 106 K HA 0.138 4.459 4.320 0.000 0.000 0.281 106 K C 0.945 177.581 176.600 0.060 0.000 1.027 106 K CA 0.182 56.474 56.287 0.009 0.000 0.989 106 K CB 0.146 32.654 32.500 0.013 0.000 0.935 106 K HN 0.423 nan 8.250 nan 0.000 0.475 107 L N 1.856 123.107 121.223 0.046 0.000 2.642 107 L HA 0.060 4.401 4.340 0.000 0.000 0.233 107 L C 2.092 179.000 176.870 0.063 0.000 1.077 107 L CA 0.264 55.171 54.840 0.112 0.000 0.879 107 L CB -0.089 41.989 42.059 0.032 0.000 1.151 107 L HN 0.689 nan 8.230 nan 0.000 0.495 108 A N 1.606 124.421 122.820 -0.007 0.000 1.927 108 A HA -0.177 4.144 4.320 0.000 0.000 0.220 108 A C -0.170 177.355 177.584 -0.098 0.000 1.185 108 A CA 2.026 54.038 52.037 -0.041 0.000 0.639 108 A CB -1.835 17.140 19.000 -0.042 0.000 0.820 108 A HN 0.280 nan 8.150 nan 0.000 0.451 109 P HA -0.096 nan 4.420 nan 0.000 0.222 109 P C 0.315 177.375 177.300 -0.400 0.000 1.147 109 P CA 1.387 64.277 63.100 -0.350 0.000 0.790 109 P CB -0.212 31.177 31.700 -0.518 0.000 0.780 110 H N -2.847 116.207 119.070 -0.026 0.000 2.586 110 H HA 0.181 4.737 4.556 0.000 0.000 0.273 110 H C 1.445 176.756 175.328 -0.029 0.000 0.997 110 H CA -0.270 55.761 56.048 -0.028 0.000 1.177 110 H CB -0.202 29.538 29.762 -0.035 0.000 1.471 110 H HN 0.001 nan 8.280 nan 0.000 0.538 111 I N 0.832 121.424 120.570 0.036 0.000 2.202 111 I HA -0.224 3.947 4.170 0.000 0.000 0.242 111 I C 1.877 177.999 176.117 0.009 0.000 1.091 111 I CA 1.332 62.644 61.300 0.019 0.000 1.368 111 I CB -0.203 37.796 38.000 -0.001 0.000 1.058 111 I HN 0.295 nan 8.210 nan 0.000 0.410 112 D N 0.498 120.898 120.400 -0.002 0.000 2.149 112 D HA -0.185 4.455 4.640 0.000 0.000 0.198 112 D C 2.209 178.511 176.300 0.004 0.000 0.990 112 D CA 1.572 55.570 54.000 -0.003 0.000 0.839 112 D CB 0.019 40.812 40.800 -0.010 0.000 0.948 112 D HN 0.378 nan 8.370 nan 0.000 0.460 113 A N 0.887 123.718 122.820 0.017 0.000 1.873 113 A HA -0.153 4.167 4.320 0.000 0.000 0.215 113 A C 2.291 179.880 177.584 0.009 0.000 1.186 113 A CA 1.138 53.187 52.037 0.020 0.000 0.616 113 A CB -0.493 18.533 19.000 0.044 0.000 0.823 113 A HN 0.128 nan 8.150 nan 0.000 0.442 114 M N -0.993 118.614 119.600 0.012 0.000 2.086 114 M HA -0.181 4.299 4.480 0.000 0.000 0.261 114 M C 2.379 178.672 176.300 -0.012 0.000 1.067 114 M CA 1.715 57.011 55.300 -0.006 0.000 1.116 114 M CB -0.384 32.212 32.600 -0.007 0.000 1.348 114 M HN 0.349 nan 8.290 nan 0.000 0.407 115 R N 0.164 120.660 120.500 -0.007 0.000 2.096 115 R HA -0.068 4.273 4.340 0.000 0.000 0.235 115 R C 2.355 178.649 176.300 -0.009 0.000 1.127 115 R CA 1.412 57.506 56.100 -0.009 0.000 0.968 115 R CB -0.547 29.749 30.300 -0.007 0.000 0.861 115 R HN 0.383 nan 8.270 nan 0.000 0.440 116 A N 1.514 124.330 122.820 -0.007 0.000 1.930 116 A HA -0.157 4.163 4.320 0.000 0.000 0.217 116 A C 1.702 179.280 177.584 -0.010 0.000 1.175 116 A CA 1.326 53.359 52.037 -0.007 0.000 0.627 116 A CB -0.357 18.641 19.000 -0.004 0.000 0.815 116 A HN 0.221 nan 8.150 nan 0.000 0.443 117 N N 0.313 119.006 118.700 -0.013 0.000 2.058 117 N HA -0.109 4.631 4.740 0.000 0.000 0.191 117 N C 1.648 177.145 175.510 -0.021 0.000 1.037 117 N CA 1.680 54.719 53.050 -0.018 0.000 0.848 117 N CB -0.487 37.985 38.487 -0.025 0.000 1.021 117 N HN 0.553 nan 8.380 nan 0.000 0.422 118 I N 1.084 121.640 120.570 -0.023 0.000 2.179 118 I HA -0.226 3.944 4.170 0.000 0.000 0.242 118 I C 2.306 178.411 176.117 -0.020 0.000 1.088 118 I CA 1.121 62.405 61.300 -0.026 0.000 1.357 118 I CB -0.315 37.669 38.000 -0.026 0.000 1.051 118 I HN 0.061 nan 8.210 nan 0.000 0.409 119 A N 0.690 123.501 122.820 -0.015 0.000 1.933 119 A HA -0.176 4.144 4.320 0.000 0.000 0.218 119 A C 2.535 180.114 177.584 -0.009 0.000 1.175 119 A CA 1.884 53.915 52.037 -0.010 0.000 0.628 119 A CB -0.884 18.112 19.000 -0.007 0.000 0.814 119 A HN 0.437 nan 8.150 nan 0.000 0.444 120 A N 0.318 123.133 122.820 -0.009 0.000 1.851 120 A HA -0.224 4.096 4.320 0.000 0.000 0.216 120 A C 1.781 179.360 177.584 -0.009 0.000 1.195 120 A CA 1.963 53.995 52.037 -0.008 0.000 0.622 120 A CB -0.738 18.258 19.000 -0.008 0.000 0.831 120 A HN 0.455 nan 8.150 nan 0.000 0.444 121 D N -0.032 120.359 120.400 -0.015 0.000 2.178 121 D HA -0.090 4.551 4.640 0.000 0.000 0.201 121 D C 1.651 177.940 176.300 -0.019 0.000 0.980 121 D CA 0.990 54.979 54.000 -0.019 0.000 0.842 121 D CB -0.261 40.522 40.800 -0.028 0.000 0.948 121 D HN 0.477 nan 8.370 nan 0.000 0.472 122 L N 0.029 121.240 121.223 -0.020 0.000 2.592 122 L HA 0.046 4.387 4.340 0.000 0.000 0.227 122 L C 0.185 177.051 176.870 -0.006 0.000 1.127 122 L CA -0.111 54.718 54.840 -0.018 0.000 0.884 122 L CB -0.145 41.900 42.059 -0.023 0.000 1.065 122 L HN -0.088 nan 8.230 nan 0.000 0.457 123 D N 1.344 121.742 120.400 -0.003 0.000 2.697 123 D HA -0.207 4.433 4.640 0.000 0.000 0.238 123 D C -0.559 175.743 176.300 0.005 0.000 1.152 123 D CA 0.702 54.704 54.000 0.002 0.000 0.666 123 D CB -0.940 39.864 40.800 0.007 0.000 1.037 123 D HN 0.174 nan 8.370 nan 0.000 0.423 124 L N 0.161 121.385 121.223 0.002 0.000 2.342 124 L HA 0.584 4.924 4.340 0.000 0.000 0.271 124 L C -1.703 175.170 176.870 0.004 0.000 1.008 124 L CA -2.111 52.732 54.840 0.005 0.000 0.818 124 L CB 1.695 43.755 42.059 0.003 0.000 1.296 124 L HN -0.090 nan 8.230 nan 0.000 0.427 125 P HA -0.055 nan 4.420 nan 0.000 0.264 125 P C 0.585 177.887 177.300 0.003 0.000 1.183 125 P CA -0.230 62.873 63.100 0.005 0.000 0.763 125 P CB 0.610 32.315 31.700 0.008 0.000 0.807 126 L N 3.389 124.612 121.223 0.001 0.000 2.089 126 L HA -0.216 4.125 4.340 0.000 0.000 0.213 126 L C 1.479 178.348 176.870 -0.001 0.000 1.079 126 L CA 2.105 56.944 54.840 -0.001 0.000 0.758 126 L CB -1.001 41.056 42.059 -0.002 0.000 0.891 126 L HN 0.437 nan 8.230 nan 0.000 0.433 127 D N -1.697 118.703 120.400 0.000 0.000 2.338 127 D HA -0.128 4.512 4.640 0.000 0.000 0.239 127 D C 1.514 177.815 176.300 0.001 0.000 1.095 127 D CA 0.481 54.481 54.000 -0.000 0.000 0.888 127 D CB -0.292 40.509 40.800 0.001 0.000 0.899 127 D HN 0.382 nan 8.370 nan 0.000 0.525 128 R N -0.420 120.081 120.500 0.002 0.000 2.472 128 R HA 0.278 4.618 4.340 0.000 0.000 0.279 128 R C -0.509 175.791 176.300 0.000 0.000 0.953 128 R CA -0.157 55.946 56.100 0.004 0.000 1.088 128 R CB 1.545 31.851 30.300 0.011 0.000 1.197 128 R HN 0.019 nan 8.270 nan 0.000 0.536 129 V N 1.119 121.031 119.914 -0.003 0.000 2.531 129 V HA 0.318 4.438 4.120 0.000 0.000 0.301 129 V C -0.910 175.180 176.094 -0.008 0.000 1.034 129 V CA -1.040 61.256 62.300 -0.007 0.000 0.865 129 V CB 1.889 33.707 31.823 -0.009 0.000 0.995 129 V HN 0.105 nan 8.190 nan 0.000 0.424 130 N N 2.699 121.394 118.700 -0.009 0.000 2.225 130 N HA 0.773 5.514 4.740 0.000 0.000 0.298 130 N C -1.576 173.928 175.510 -0.010 0.000 1.076 130 N CA -0.333 52.712 53.050 -0.009 0.000 0.792 130 N CB 2.317 40.799 38.487 -0.008 0.000 1.498 130 N HN 0.398 nan 8.380 nan 0.000 0.474 131 V N 2.516 122.424 119.914 -0.010 0.000 2.709 131 V HA 0.542 4.662 4.120 0.000 0.000 0.308 131 V C -0.535 175.553 176.094 -0.009 0.000 1.062 131 V CA -0.729 61.565 62.300 -0.010 0.000 0.901 131 V CB 1.822 33.638 31.823 -0.012 0.000 1.003 131 V HN 0.621 nan 8.190 nan 0.000 0.425 132 K N 2.424 122.818 120.400 -0.009 0.000 2.350 132 K HA 0.941 5.262 4.320 0.000 0.000 0.241 132 K C -0.798 175.796 176.600 -0.010 0.000 0.994 132 K CA -0.786 55.495 56.287 -0.009 0.000 0.839 132 K CB 2.733 35.229 32.500 -0.007 0.000 1.244 132 K HN 0.783 nan 8.250 nan 0.000 0.443 133 A N 1.671 124.484 122.820 -0.011 0.000 2.414 133 A HA 0.700 5.020 4.320 0.000 0.000 0.306 133 A C -1.243 176.332 177.584 -0.014 0.000 1.054 133 A CA -0.763 51.266 52.037 -0.014 0.000 0.724 133 A CB 1.238 20.230 19.000 -0.013 0.000 1.267 133 A HN 0.472 nan 8.150 nan 0.000 0.418 134 K N 0.753 121.143 120.400 -0.016 0.000 2.508 134 K HA 0.601 4.922 4.320 0.000 0.000 0.260 134 K C -0.193 176.395 176.600 -0.021 0.000 0.949 134 K CA -0.353 55.925 56.287 -0.016 0.000 0.834 134 K CB 2.011 34.504 32.500 -0.013 0.000 1.365 134 K HN 0.965 nan 8.250 nan 0.000 0.437 135 T N -1.913 112.629 114.554 -0.020 0.000 2.849 135 T HA 0.286 4.636 4.350 0.000 0.000 0.276 135 T C 0.512 175.195 174.700 -0.028 0.000 0.971 135 T CA -0.323 61.763 62.100 -0.023 0.000 0.949 135 T CB 0.828 69.686 68.868 -0.017 0.000 1.093 135 T HN 0.437 nan 8.240 nan 0.000 0.545 136 N N 0.051 118.730 118.700 -0.035 0.000 2.275 136 N HA 0.139 4.879 4.740 0.000 0.000 0.236 136 N C -0.414 175.072 175.510 -0.040 0.000 1.154 136 N CA -0.165 52.856 53.050 -0.048 0.000 0.866 136 N CB -0.259 38.179 38.487 -0.082 0.000 1.093 136 N HN 0.649 nan 8.380 nan 0.000 0.515 137 E N 1.037 121.221 120.200 -0.026 0.000 2.440 137 E HA -0.268 4.082 4.350 0.000 0.000 0.246 137 E C -0.508 176.082 176.600 -0.018 0.000 1.165 137 E CA 0.500 56.889 56.400 -0.019 0.000 0.726 137 E CB -0.959 28.730 29.700 -0.019 0.000 1.271 137 E HN 0.412 nan 8.360 nan 0.000 0.397 138 K N -2.813 117.576 120.400 -0.017 0.000 3.341 138 K HA -0.210 4.110 4.320 0.000 0.000 0.305 138 K C 0.404 176.992 176.600 -0.020 0.000 1.270 138 K CA 1.091 57.371 56.287 -0.012 0.000 0.897 138 K CB -2.099 30.399 32.500 -0.003 0.000 1.264 138 K HN 0.365 nan 8.250 nan 0.000 0.468 139 L N 0.661 121.861 121.223 -0.038 0.000 2.307 139 L HA 0.546 4.886 4.340 0.000 0.000 0.282 139 L C 1.398 178.217 176.870 -0.085 0.000 1.051 139 L CA 0.550 55.362 54.840 -0.047 0.000 0.804 139 L CB 1.553 43.583 42.059 -0.048 0.000 1.197 139 L HN 0.421 nan 8.230 nan 0.000 0.431 140 G N 1.685 110.447 108.800 -0.064 0.000 2.749 140 G HA2 -0.371 3.589 3.960 0.000 0.000 0.242 140 G HA3 -0.371 3.589 3.960 0.000 0.000 0.242 140 G C 0.181 175.038 174.900 -0.072 0.000 1.364 140 G CA 0.599 45.645 45.100 -0.090 0.000 0.888 140 G HN 0.881 nan 8.290 nan 0.000 0.566 141 Y N -1.476 118.840 120.300 0.027 0.000 2.256 141 Y HA 0.148 4.698 4.550 0.001 0.000 0.288 141 Y C 2.730 178.649 175.900 0.032 0.000 1.155 141 Y CA 1.684 59.802 58.100 0.030 0.000 1.203 141 Y CB -0.618 37.861 38.460 0.032 0.000 0.980 141 Y HN 0.378 nan 8.280 nan 0.000 0.530 142 L N 0.671 121.703 121.223 -0.318 0.000 2.027 142 L HA -0.050 4.290 4.340 0.000 0.000 0.206 142 L C 2.780 179.615 176.870 -0.058 0.000 1.074 142 L CA 1.342 56.095 54.840 -0.145 0.000 0.745 142 L CB -1.055 40.851 42.059 -0.255 0.000 0.898 142 L HN 0.486 nan 8.230 nan 0.000 0.433 143 G N -0.597 108.152 108.800 -0.085 0.000 2.509 143 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 143 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 143 G C 1.595 176.497 174.900 0.003 0.000 1.124 143 G CA 0.060 45.138 45.100 -0.036 0.000 0.776 143 G HN 0.290 nan 8.290 nan 0.000 0.547 144 R N -0.302 120.213 120.500 0.024 0.000 2.359 144 R HA 0.227 4.567 4.340 0.000 0.000 0.231 144 R C 1.604 177.947 176.300 0.070 0.000 0.913 144 R CA 0.391 56.520 56.100 0.050 0.000 1.075 144 R CB 0.310 30.648 30.300 0.063 0.000 1.087 144 R HN 0.292 nan 8.270 nan 0.000 0.515 145 G N 1.718 110.563 108.800 0.075 0.000 2.153 145 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 145 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 145 G C 0.446 175.418 174.900 0.120 0.000 0.994 145 G CA 0.473 45.633 45.100 0.100 0.000 0.698 145 G HN 0.451 nan 8.290 nan 0.000 0.521 146 E N -0.491 119.791 120.200 0.137 0.000 2.442 146 E HA 0.411 4.761 4.350 0.000 0.000 0.195 146 E C 1.411 178.107 176.600 0.160 0.000 1.030 146 E CA 0.543 57.029 56.400 0.142 0.000 0.869 146 E CB 0.462 30.253 29.700 0.151 0.000 0.857 146 E HN 0.786 nan 8.360 nan 0.000 0.505 147 G N 0.164 109.084 108.800 0.200 0.000 2.559 147 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 147 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 147 G C -1.614 173.379 174.900 0.156 0.000 1.424 147 G CA -0.798 44.417 45.100 0.193 0.000 0.786 147 G HN -0.014 nan 8.290 nan 0.000 0.485 148 I N 0.104 120.748 120.570 0.124 0.000 2.686 148 I HA 0.464 4.634 4.170 0.000 0.000 0.295 148 I C -0.594 175.555 176.117 0.054 0.000 1.114 148 I CA -0.678 60.661 61.300 0.064 0.000 1.038 148 I CB 2.705 40.717 38.000 0.019 0.000 1.238 148 I HN 0.662 nan 8.210 nan 0.000 0.420 149 E N 4.260 124.472 120.200 0.018 0.000 2.227 149 E HA 0.819 5.169 4.350 0.000 0.000 0.268 149 E C -1.592 174.973 176.600 -0.058 0.000 0.907 149 E CA -0.708 55.669 56.400 -0.039 0.000 0.786 149 E CB 2.311 32.027 29.700 0.026 0.000 1.191 149 E HN 0.690 nan 8.360 nan 0.000 0.411 150 A N 3.304 126.053 122.820 -0.119 0.000 2.386 150 A HA 0.513 4.833 4.320 0.000 0.000 0.311 150 A C -1.153 176.405 177.584 -0.043 0.000 1.068 150 A CA -0.657 51.339 52.037 -0.067 0.000 0.743 150 A CB 1.596 20.561 19.000 -0.059 0.000 1.258 150 A HN 0.663 nan 8.150 nan 0.000 0.429 151 Q N -0.044 119.767 119.800 0.018 0.000 2.377 151 Q HA 0.738 5.078 4.340 0.000 0.000 0.271 151 Q C -0.688 175.335 176.000 0.038 0.000 1.077 151 Q CA -0.770 55.072 55.803 0.065 0.000 0.820 151 Q CB 2.574 31.363 28.738 0.085 0.000 1.347 151 Q HN 1.038 nan 8.270 nan 0.000 0.444 152 A N 0.862 123.710 122.820 0.047 0.000 2.515 152 A HA 0.913 5.233 4.320 0.000 0.000 0.298 152 A C -1.675 175.923 177.584 0.023 0.000 1.059 152 A CA -0.514 51.538 52.037 0.025 0.000 0.698 152 A CB 1.803 20.811 19.000 0.014 0.000 1.289 152 A HN 0.694 nan 8.150 nan 0.000 0.404 153 A N 0.292 123.117 122.820 0.009 0.000 2.371 153 A HA 0.934 5.254 4.320 0.000 0.000 0.311 153 A C -0.284 177.295 177.584 -0.007 0.000 1.068 153 A CA 0.039 52.078 52.037 0.003 0.000 0.744 153 A CB 1.401 20.402 19.000 0.002 0.000 1.239 153 A HN 2.488 nan 8.150 nan 0.000 0.435 154 A N 1.250 124.062 122.820 -0.013 0.000 2.414 154 A HA 0.735 5.055 4.320 0.000 0.000 0.306 154 A C -1.410 176.167 177.584 -0.011 0.000 1.054 154 A CA -0.433 51.593 52.037 -0.018 0.000 0.724 154 A CB 1.300 20.277 19.000 -0.039 0.000 1.267 154 A HN 1.615 nan 8.150 nan 0.000 0.418 155 L N 3.014 124.243 121.223 0.010 0.000 2.322 155 L HA 0.820 5.161 4.340 0.000 0.000 0.281 155 L C -0.335 176.583 176.870 0.079 0.000 1.014 155 L CA -0.365 54.503 54.840 0.047 0.000 0.815 155 L CB 1.855 43.946 42.059 0.053 0.000 1.247 155 L HN 1.046 nan 8.230 nan 0.000 0.421 156 V N 2.986 122.959 119.914 0.099 0.000 3.102 156 V HA 0.860 4.981 4.120 0.000 0.000 0.312 156 V C -1.497 174.712 176.094 0.193 0.000 1.135 156 V CA -0.800 61.566 62.300 0.109 0.000 1.022 156 V CB 1.906 33.715 31.823 -0.023 0.000 1.056 156 V HN 0.655 nan 8.190 nan 0.000 0.436 157 V N 2.549 122.557 119.914 0.157 0.000 2.709 157 V HA 0.751 4.871 4.120 0.000 0.000 0.308 157 V C -0.157 175.998 176.094 0.101 0.000 1.062 157 V CA -0.370 61.910 62.300 -0.033 0.000 0.901 157 V CB 1.811 33.371 31.823 -0.437 0.000 1.003 157 V HN 1.351 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.529 120.500 0.049 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.976 56.100 -0.206 0.000 0.921 158 R CB 0.000 29.937 30.300 -0.605 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535