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 3ltv_1_D DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGcTSA GPHFNPHSKK HGGPADEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 M N 1.516 121.142 119.600 0.044 0.000 2.259 2 M HA 0.466 4.946 4.480 0.000 0.000 0.304 2 M C -0.429 175.915 176.300 0.073 0.000 1.019 2 M CA -0.001 55.327 55.300 0.047 0.000 0.922 2 M CB 2.543 35.165 32.600 0.037 0.000 1.600 2 M HN 0.456 nan 8.290 nan 0.000 0.433 3 K N 1.974 122.421 120.400 0.079 0.000 2.292 3 K HA 0.874 5.194 4.320 0.000 0.000 0.257 3 K C -1.310 175.363 176.600 0.122 0.000 0.940 3 K CA -0.486 55.875 56.287 0.123 0.000 0.811 3 K CB 2.105 34.677 32.500 0.120 0.000 1.120 3 K HN 0.749 nan 8.250 nan 0.000 0.428 4 A N 2.266 125.198 122.820 0.187 0.000 2.435 4 A HA 0.689 5.009 4.320 0.000 0.000 0.304 4 A C -1.524 176.218 177.584 0.263 0.000 1.064 4 A CA -0.690 51.435 52.037 0.147 0.000 0.727 4 A CB 1.829 20.803 19.000 -0.043 0.000 1.284 4 A HN 0.465 nan 8.150 nan 0.000 0.415 5 V N 0.419 120.385 119.914 0.087 0.000 2.960 5 V HA 0.781 4.901 4.120 0.000 0.000 0.315 5 V C -1.031 175.072 176.094 0.014 0.000 1.087 5 V CA -0.257 61.971 62.300 -0.121 0.000 0.982 5 V CB 1.846 33.482 31.823 -0.311 0.000 1.039 5 V HN 1.648 nan 8.190 nan 0.000 0.437 6 C N 5.318 124.602 119.300 -0.028 0.000 2.833 6 C HA 0.615 5.075 4.460 0.000 0.000 0.383 6 C C -0.965 174.026 174.990 0.001 0.000 1.058 6 C CA -0.500 58.544 59.018 0.043 0.000 1.259 6 C CB 0.251 28.099 27.740 0.181 0.000 1.726 6 C HN 0.774 nan 8.230 nan 0.000 0.484 7 V N 6.933 126.845 119.914 -0.003 0.000 2.432 7 V HA 0.350 4.470 4.120 0.000 0.000 0.271 7 V C -0.025 176.075 176.094 0.010 0.000 1.046 7 V CA -0.079 62.221 62.300 0.001 0.000 0.945 7 V CB 1.122 32.944 31.823 -0.001 0.000 0.992 7 V HN 0.702 nan 8.190 nan 0.000 0.471 8 L N 7.621 128.853 121.223 0.016 0.000 2.257 8 L HA 0.497 4.837 4.340 0.000 0.000 0.290 8 L C 0.322 177.192 176.870 0.000 0.000 1.044 8 L CA 0.192 55.041 54.840 0.014 0.000 0.810 8 L CB 0.677 42.758 42.059 0.036 0.000 1.193 8 L HN 0.491 nan 8.230 nan 0.000 0.425 9 K N 1.907 122.302 120.400 -0.008 0.000 2.295 9 K HA 0.948 5.268 4.320 0.000 0.000 0.239 9 K C 0.104 176.692 176.600 -0.019 0.000 0.991 9 K CA -0.750 55.530 56.287 -0.012 0.000 0.845 9 K CB 2.188 34.681 32.500 -0.010 0.000 1.197 9 K HN 0.614 nan 8.250 nan 0.000 0.441 10 G N -0.384 108.405 108.800 -0.018 0.000 2.731 10 G HA2 0.188 4.148 3.960 0.000 0.000 0.309 10 G HA3 0.188 4.148 3.960 0.000 0.000 0.309 10 G C -0.742 174.149 174.900 -0.015 0.000 1.273 10 G CA -0.374 44.713 45.100 -0.021 0.000 0.798 10 G HN 0.376 nan 8.290 nan 0.000 0.509 11 D N -0.393 119.999 120.400 -0.014 0.000 2.354 11 D HA 0.198 4.838 4.640 0.000 0.000 0.209 11 D C 1.359 177.655 176.300 -0.006 0.000 1.015 11 D CA 0.849 54.844 54.000 -0.009 0.000 0.867 11 D CB 0.868 41.664 40.800 -0.007 0.000 0.933 11 D HN 0.439 nan 8.370 nan 0.000 0.520 12 G N 0.872 109.668 108.800 -0.007 0.000 2.828 12 G HA2 0.314 4.274 3.960 0.000 0.000 0.244 12 G HA3 0.314 4.274 3.960 0.000 0.000 0.244 12 G C -1.673 173.222 174.900 -0.009 0.000 1.365 12 G CA -0.581 44.515 45.100 -0.005 0.000 1.041 12 G HN -0.142 nan 8.290 nan 0.000 0.560 13 P HA 0.074 nan 4.420 nan 0.000 0.233 13 P C 0.429 177.717 177.300 -0.021 0.000 1.167 13 P CA 0.124 63.216 63.100 -0.013 0.000 0.770 13 P CB 0.174 31.867 31.700 -0.012 0.000 0.837 14 V N 2.338 122.238 119.914 -0.024 0.000 2.614 14 V HA 0.163 4.283 4.120 0.000 0.000 0.291 14 V C 0.512 176.590 176.094 -0.027 0.000 1.049 14 V CA 0.299 62.578 62.300 -0.035 0.000 1.038 14 V CB 0.430 32.227 31.823 -0.043 0.000 0.980 14 V HN 0.315 nan 8.190 nan 0.000 0.481 15 Q N 3.184 122.967 119.800 -0.028 0.000 2.594 15 Q HA 0.746 5.086 4.340 0.000 0.000 0.278 15 Q C -0.732 175.258 176.000 -0.017 0.000 0.961 15 Q CA -0.885 54.907 55.803 -0.017 0.000 0.844 15 Q CB 2.216 30.946 28.738 -0.014 0.000 1.475 15 Q HN 0.856 nan 8.270 nan 0.000 0.389 16 G N 0.227 109.025 108.800 -0.004 0.000 2.623 16 G HA2 0.700 4.660 3.960 0.000 0.000 0.290 16 G HA3 0.700 4.660 3.960 0.000 0.000 0.290 16 G C -1.551 173.353 174.900 0.007 0.000 1.437 16 G CA -0.573 44.526 45.100 -0.002 0.000 0.798 16 G HN 0.501 nan 8.290 nan 0.000 0.488 17 T N 0.990 115.547 114.554 0.005 0.000 2.991 17 T HA 0.604 4.954 4.350 0.000 0.000 0.303 17 T C -0.704 173.994 174.700 -0.004 0.000 1.015 17 T CA -0.341 61.763 62.100 0.006 0.000 1.007 17 T CB 1.123 70.013 68.868 0.036 0.000 1.034 17 T HN 0.442 nan 8.240 nan 0.000 0.446 18 I N 2.435 122.964 120.570 -0.069 0.000 2.828 18 I HA 0.507 4.677 4.170 0.000 0.000 0.302 18 I C -0.686 175.245 176.117 -0.310 0.000 1.101 18 I CA -0.755 60.456 61.300 -0.147 0.000 1.031 18 I CB 2.521 40.410 38.000 -0.186 0.000 1.231 18 I HN 0.698 nan 8.210 nan 0.000 0.427 19 H N 3.437 122.349 119.070 -0.263 0.000 2.768 19 H HA 0.642 5.198 4.556 -0.000 0.000 0.371 19 H C -1.367 173.793 175.328 -0.280 0.000 1.151 19 H CA -0.209 55.754 56.048 -0.142 0.000 1.165 19 H CB 2.279 32.019 29.762 -0.036 0.000 1.722 19 H HN 0.255 nan 8.280 nan 0.000 0.543 20 F N 0.578 120.606 119.950 0.130 0.000 2.532 20 F HA 0.401 4.928 4.527 0.000 0.000 0.321 20 F C 0.011 175.863 175.800 0.088 0.000 1.089 20 F CA -0.776 57.279 58.000 0.091 0.000 0.926 20 F CB 2.116 41.149 39.000 0.054 0.000 1.168 20 F HN 0.419 nan 8.300 nan 0.000 0.459 21 E N 1.859 122.202 120.200 0.239 0.000 2.248 21 E HA 0.419 4.769 4.350 0.000 0.000 0.267 21 E C -1.543 175.137 176.600 0.134 0.000 0.877 21 E CA -0.593 55.900 56.400 0.154 0.000 0.759 21 E CB 1.840 31.600 29.700 0.101 0.000 1.182 21 E HN 0.626 nan 8.360 nan 0.000 0.418 22 Q N 3.627 123.489 119.800 0.102 0.000 2.263 22 Q HA 0.189 4.529 4.340 0.000 0.000 0.262 22 Q C -0.246 175.788 176.000 0.057 0.000 0.984 22 Q CA -0.363 55.487 55.803 0.078 0.000 0.813 22 Q CB 1.448 30.231 28.738 0.075 0.000 1.299 22 Q HN 0.613 nan 8.270 nan 0.000 0.428 23 K N 1.972 122.401 120.400 0.048 0.000 2.021 23 K HA 0.182 4.502 4.320 0.000 0.000 0.205 23 K C -0.017 176.602 176.600 0.031 0.000 1.047 23 K CA 1.233 57.542 56.287 0.037 0.000 0.943 23 K CB 0.312 32.831 32.500 0.031 0.000 0.725 23 K HN 0.494 nan 8.250 nan 0.000 0.439 24 A N -0.088 122.751 122.820 0.031 0.000 2.365 24 A HA 0.393 4.713 4.320 0.000 0.000 0.318 24 A C 0.531 178.130 177.584 0.026 0.000 1.091 24 A CA -0.603 51.449 52.037 0.025 0.000 0.763 24 A CB 1.787 20.799 19.000 0.021 0.000 1.248 24 A HN 0.234 nan 8.150 nan 0.000 0.442 25 S N 1.392 117.104 115.700 0.020 0.000 2.420 25 S HA -0.138 4.332 4.470 0.000 0.000 0.237 25 S C 1.645 176.254 174.600 0.015 0.000 1.023 25 S CA 2.011 60.221 58.200 0.017 0.000 0.991 25 S CB -0.037 63.168 63.200 0.009 0.000 0.792 25 S HN 1.115 nan 8.310 nan 0.000 0.488 26 G N 0.342 109.150 108.800 0.014 0.000 3.088 26 G HA2 0.184 4.144 3.960 0.000 0.000 0.217 26 G HA3 0.184 4.144 3.960 0.000 0.000 0.217 26 G C 0.085 175.000 174.900 0.024 0.000 1.159 26 G CA -0.284 44.824 45.100 0.013 0.000 0.760 26 G HN 0.377 nan 8.290 nan 0.000 0.550 27 E N 0.714 120.932 120.200 0.031 0.000 2.214 27 E HA 0.298 4.648 4.350 0.000 0.000 0.274 27 E C -2.416 174.215 176.600 0.051 0.000 0.977 27 E CA -2.169 54.254 56.400 0.038 0.000 0.827 27 E CB 1.761 31.482 29.700 0.034 0.000 1.130 27 E HN -0.061 nan 8.360 nan 0.000 0.394 28 P HA -0.136 nan 4.420 nan 0.000 0.268 28 P C -0.906 176.444 177.300 0.083 0.000 1.189 28 P CA 0.319 63.460 63.100 0.069 0.000 0.771 28 P CB 0.362 32.098 31.700 0.060 0.000 0.822 29 V N 2.949 122.927 119.914 0.107 0.000 2.472 29 V HA 0.308 4.428 4.120 0.000 0.000 0.290 29 V C 0.282 176.463 176.094 0.145 0.000 1.037 29 V CA -0.554 61.831 62.300 0.142 0.000 0.908 29 V CB 1.822 33.756 31.823 0.185 0.000 0.985 29 V HN 0.187 nan 8.190 nan 0.000 0.454 30 V N 5.845 125.843 119.914 0.140 0.000 2.398 30 V HA 0.497 4.617 4.120 0.000 0.000 0.286 30 V C -0.361 175.781 176.094 0.079 0.000 1.026 30 V CA -0.464 61.895 62.300 0.098 0.000 0.868 30 V CB 1.500 33.361 31.823 0.064 0.000 0.982 30 V HN 0.621 nan 8.190 nan 0.000 0.443 31 L N 4.735 125.966 121.223 0.013 0.000 2.325 31 L HA 0.828 5.168 4.340 0.000 0.000 0.278 31 L C 0.170 176.978 176.870 -0.104 0.000 1.023 31 L CA 0.340 55.087 54.840 -0.155 0.000 0.811 31 L CB 2.118 44.079 42.059 -0.162 0.000 1.249 31 L HN 0.869 nan 8.230 nan 0.000 0.431 32 S N 0.347 115.971 115.700 -0.127 0.000 2.570 32 S HA 1.011 5.481 4.470 0.000 0.000 0.270 32 S C -0.449 174.115 174.600 -0.059 0.000 1.149 32 S CA -0.194 57.962 58.200 -0.073 0.000 0.837 32 S CB 2.054 65.232 63.200 -0.038 0.000 1.124 32 S HN 1.247 nan 8.310 nan 0.000 0.465 33 G N 0.592 109.360 108.800 -0.053 0.000 2.340 33 G HA2 0.420 4.380 3.960 0.000 0.000 0.282 33 G HA3 0.420 4.380 3.960 0.000 0.000 0.282 33 G C -2.485 172.380 174.900 -0.059 0.000 1.312 33 G CA -0.800 44.282 45.100 -0.029 0.000 0.942 33 G HN 0.850 nan 8.290 nan 0.000 0.495 34 Q N -0.943 118.829 119.800 -0.047 0.000 2.394 34 Q HA 0.788 5.128 4.340 0.000 0.000 0.273 34 Q C -0.561 175.399 176.000 -0.067 0.000 1.089 34 Q CA -0.440 55.322 55.803 -0.067 0.000 0.812 34 Q CB 2.555 31.262 28.738 -0.051 0.000 1.353 34 Q HN 0.631 nan 8.270 nan 0.000 0.438 35 I N 1.187 121.699 120.570 -0.097 0.000 2.406 35 I HA 0.522 4.692 4.170 0.000 0.000 0.290 35 I C -0.024 176.038 176.117 -0.091 0.000 0.999 35 I CA -0.646 60.602 61.300 -0.087 0.000 1.124 35 I CB 1.830 39.762 38.000 -0.114 0.000 1.289 35 I HN 0.660 nan 8.210 nan 0.000 0.441 36 T N 0.917 115.429 114.554 -0.069 0.000 2.949 36 T HA 0.691 5.041 4.350 0.000 0.000 0.287 36 T C 0.834 175.492 174.700 -0.070 0.000 1.034 36 T CA -0.103 61.957 62.100 -0.066 0.000 1.018 36 T CB 1.710 70.552 68.868 -0.044 0.000 1.135 36 T HN 1.073 nan 8.240 nan 0.000 0.532 37 G N 0.181 108.944 108.800 -0.063 0.000 2.136 37 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 37 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 37 G C -0.164 174.693 174.900 -0.072 0.000 0.989 37 G CA 0.180 45.248 45.100 -0.053 0.000 0.682 37 G HN 0.858 nan 8.290 nan 0.000 0.522 38 L N 1.513 122.665 121.223 -0.117 0.000 2.357 38 L HA 0.580 4.920 4.340 0.000 0.000 0.273 38 L C 1.548 178.373 176.870 -0.076 0.000 1.080 38 L CA -0.377 54.351 54.840 -0.188 0.000 0.803 38 L CB 1.216 43.012 42.059 -0.439 0.000 1.174 38 L HN 0.348 nan 8.230 nan 0.000 0.443 39 T N -1.390 113.177 114.554 0.021 0.000 2.903 39 T HA 0.061 4.411 4.350 0.000 0.000 0.314 39 T C 0.005 174.815 174.700 0.183 0.000 1.078 39 T CA -0.662 61.506 62.100 0.113 0.000 1.114 39 T CB 0.829 69.797 68.868 0.167 0.000 0.987 39 T HN 0.657 nan 8.240 nan 0.000 0.548 40 E N 0.507 120.779 120.200 0.120 0.000 2.373 40 E HA 0.475 4.825 4.350 0.000 0.000 0.267 40 E C 0.713 177.393 176.600 0.134 0.000 1.032 40 E CA 0.378 56.840 56.400 0.104 0.000 0.889 40 E CB -0.192 29.538 29.700 0.050 0.000 0.984 40 E HN 1.149 nan 8.360 nan 0.000 0.425 41 G N 2.561 111.436 108.800 0.125 0.000 2.352 41 G HA2 -0.180 3.780 3.960 0.000 0.000 0.324 41 G HA3 -0.180 3.780 3.960 0.000 0.000 0.324 41 G C -1.061 173.913 174.900 0.122 0.000 1.249 41 G CA -0.699 44.446 45.100 0.074 0.000 1.053 41 G HN 0.588 nan 8.290 nan 0.000 0.492 42 Q N 0.174 119.964 119.800 -0.017 0.000 2.259 42 Q HA 0.574 4.914 4.340 0.000 0.000 0.246 42 Q C -0.645 175.223 176.000 -0.220 0.000 0.920 42 Q CA -0.300 55.494 55.803 -0.014 0.000 0.895 42 Q CB 1.067 29.793 28.738 -0.020 0.000 1.220 42 Q HN 0.567 nan 8.270 nan 0.000 0.439 43 H N 0.333 119.419 119.070 0.027 0.000 2.934 43 H HA 0.192 4.748 4.556 -0.000 0.000 0.340 43 H C -0.286 175.091 175.328 0.081 0.000 1.008 43 H CA -0.597 55.487 56.048 0.060 0.000 1.317 43 H CB 1.643 31.432 29.762 0.045 0.000 1.670 43 H HN 0.899 nan 8.280 nan 0.000 0.516 44 G N 1.890 110.785 108.800 0.158 0.000 2.391 44 G HA2 0.162 4.122 3.960 0.000 0.000 0.234 44 G HA3 0.162 4.122 3.960 0.000 0.000 0.234 44 G C -0.904 173.990 174.900 -0.009 0.000 1.284 44 G CA 0.271 45.380 45.100 0.016 0.000 0.873 44 G HN 0.395 nan 8.290 nan 0.000 0.549 45 F N 3.378 122.970 119.950 -0.595 0.000 2.730 45 F HA 0.426 4.953 4.527 0.000 0.000 0.335 45 F C -0.834 174.756 175.800 -0.350 0.000 1.212 45 F CA -0.888 56.935 58.000 -0.295 0.000 1.016 45 F CB 1.294 40.245 39.000 -0.082 0.000 1.290 45 F HN 0.536 nan 8.300 nan 0.000 0.495 46 H N 4.080 123.049 119.070 -0.169 0.000 2.961 46 H HA 0.546 5.102 4.556 0.000 0.000 0.371 46 H C -1.218 174.008 175.328 -0.170 0.000 1.190 46 H CA -0.929 54.992 56.048 -0.211 0.000 1.138 46 H CB 2.103 31.618 29.762 -0.411 0.000 1.816 46 H HN 0.272 nan 8.280 nan 0.000 0.551 47 V N 3.345 123.240 119.914 -0.033 0.000 2.406 47 V HA 0.151 4.271 4.120 0.000 0.000 0.272 47 V C 0.652 176.751 176.094 0.008 0.000 1.043 47 V CA -0.432 61.866 62.300 -0.003 0.000 0.915 47 V CB 0.282 32.094 31.823 -0.018 0.000 0.988 47 V HN 0.624 nan 8.190 nan 0.000 0.466 48 H N 2.625 121.704 119.070 0.015 0.000 2.508 48 H HA 0.213 4.769 4.556 0.000 0.000 0.344 48 H C 0.760 176.056 175.328 -0.053 0.000 1.192 48 H CA -0.363 55.725 56.048 0.067 0.000 1.290 48 H CB 2.112 31.940 29.762 0.109 0.000 1.571 48 H HN 0.685 nan 8.280 nan 0.000 0.555 49 Q N 1.091 120.894 119.800 0.005 0.000 2.020 49 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 49 Q C -0.405 175.354 176.000 -0.401 0.000 0.982 49 Q CA 1.663 57.294 55.803 -0.287 0.000 0.838 49 Q CB 0.222 28.614 28.738 -0.577 0.000 0.899 49 Q HN 0.441 nan 8.270 nan 0.000 0.423 50 Y N -1.862 118.451 120.300 0.022 0.000 2.496 50 Y HA 0.517 5.067 4.550 -0.000 0.000 0.331 50 Y C 0.808 176.687 175.900 -0.035 0.000 1.140 50 Y CA -0.883 57.205 58.100 -0.019 0.000 1.166 50 Y CB 1.620 40.082 38.460 0.003 0.000 1.249 50 Y HN 0.020 nan 8.280 nan 0.000 0.479 51 G N 0.607 109.485 108.800 0.131 0.000 3.782 51 G HA2 0.043 4.003 3.960 0.000 0.000 0.288 51 G HA3 0.043 4.003 3.960 0.000 0.000 0.288 51 G C -0.743 174.182 174.900 0.042 0.000 1.300 51 G CA -0.143 44.983 45.100 0.043 0.000 1.261 51 G HN 0.473 nan 8.290 nan 0.000 0.591 52 D N 0.471 120.913 120.400 0.070 0.000 2.373 52 D HA 0.192 4.832 4.640 0.000 0.000 0.227 52 D C 0.021 176.329 176.300 0.013 0.000 1.091 52 D CA -0.512 53.502 54.000 0.024 0.000 0.840 52 D CB 0.907 41.704 40.800 -0.005 0.000 1.060 52 D HN -0.047 nan 8.370 nan 0.000 0.502 53 N N 1.637 120.335 118.700 -0.003 0.000 2.275 53 N HA -0.004 4.736 4.740 0.000 0.000 0.236 53 N C 1.280 176.783 175.510 -0.012 0.000 1.154 53 N CA 0.080 53.126 53.050 -0.008 0.000 0.866 53 N CB 0.696 39.176 38.487 -0.011 0.000 1.093 53 N HN 0.464 nan 8.380 nan 0.000 0.515 54 T N -2.128 112.417 114.554 -0.015 0.000 2.915 54 T HA -0.074 4.276 4.350 0.000 0.000 0.269 54 T C 0.856 175.547 174.700 -0.014 0.000 1.071 54 T CA 1.073 63.163 62.100 -0.017 0.000 1.132 54 T CB 0.013 68.867 68.868 -0.024 0.000 0.878 54 T HN 0.153 nan 8.240 nan 0.000 0.479 55 Q N 1.240 121.032 119.800 -0.012 0.000 2.628 55 Q HA 0.490 4.830 4.340 0.000 0.000 0.397 55 Q C 1.062 177.055 176.000 -0.010 0.000 0.916 55 Q CA -0.318 55.479 55.803 -0.010 0.000 1.071 55 Q CB 0.868 29.602 28.738 -0.007 0.000 1.367 55 Q HN 0.572 nan 8.270 nan 0.000 0.404 56 G N 0.515 109.307 108.800 -0.014 0.000 2.634 56 G HA2 -0.394 3.566 3.960 0.000 0.000 0.309 56 G HA3 -0.394 3.566 3.960 0.000 0.000 0.309 56 G C 0.855 175.738 174.900 -0.028 0.000 1.265 56 G CA 0.384 45.472 45.100 -0.020 0.000 0.998 56 G HN 0.545 nan 8.290 nan 0.000 0.551 57 c N 1.013 119.587 118.600 -0.042 0.000 2.514 57 c HA 0.228 4.798 4.570 0.000 0.000 0.271 57 c C 3.228 177.283 174.090 -0.058 0.000 1.399 57 c CA 2.068 58.354 56.329 -0.072 0.000 1.765 57 c CB -1.467 40.974 42.510 -0.115 0.000 1.893 57 c HN 1.081 nan 8.230 nan 0.000 0.531 58 T N 0.064 114.604 114.554 -0.023 0.000 2.867 58 T HA -0.115 4.235 4.350 0.000 0.000 0.268 58 T C 1.602 176.321 174.700 0.032 0.000 1.057 58 T CA 1.948 64.051 62.100 0.005 0.000 1.136 58 T CB -0.495 68.381 68.868 0.013 0.000 0.874 58 T HN 0.561 nan 8.240 nan 0.000 0.466 59 S N 0.770 116.486 115.700 0.026 0.000 2.660 59 S HA 0.492 4.962 4.470 0.000 0.000 0.223 59 S C 1.956 176.619 174.600 0.106 0.000 0.963 59 S CA 0.188 58.415 58.200 0.046 0.000 0.932 59 S CB -0.371 62.833 63.200 0.007 0.000 0.775 59 S HN 0.702 nan 8.310 nan 0.000 0.531 60 A N 1.206 124.086 122.820 0.099 0.000 2.167 60 A HA 0.542 4.862 4.320 0.000 0.000 0.214 60 A C 1.612 179.361 177.584 0.275 0.000 1.151 60 A CA 0.499 52.629 52.037 0.156 0.000 0.735 60 A CB -1.178 17.841 19.000 0.033 0.000 0.802 60 A HN 1.323 nan 8.150 nan 0.000 0.467 61 G N -0.464 108.495 108.800 0.266 0.000 2.569 61 G HA2 -0.190 3.770 3.960 0.000 0.000 0.259 61 G HA3 -0.190 3.770 3.960 0.000 0.000 0.259 61 G C -2.541 172.548 174.900 0.316 0.000 1.263 61 G CA -0.077 45.196 45.100 0.287 0.000 0.928 61 G HN 0.517 nan 8.290 nan 0.000 0.572 62 P HA 0.360 nan 4.420 nan 0.000 0.297 62 P C -0.100 177.257 177.300 0.095 0.000 1.307 62 P CA -0.648 62.538 63.100 0.142 0.000 0.773 62 P CB 0.216 31.910 31.700 -0.011 0.000 1.265 63 H N -1.034 117.899 119.070 -0.227 0.000 3.064 63 H HA -0.046 4.510 4.556 -0.000 0.000 0.329 63 H C 0.010 175.271 175.328 -0.112 0.000 1.020 63 H CA -0.566 55.326 56.048 -0.261 0.000 1.402 63 H CB -0.120 29.625 29.762 -0.029 0.000 1.379 63 H HN 0.271 nan 8.280 nan 0.000 0.594 64 F N 3.736 123.611 119.950 -0.126 0.000 2.546 64 F HA -0.060 4.467 4.527 -0.000 0.000 0.388 64 F C 0.273 175.946 175.800 -0.212 0.000 1.051 64 F CA -0.291 57.599 58.000 -0.184 0.000 1.130 64 F CB -0.267 38.629 39.000 -0.172 0.000 1.044 64 F HN 0.475 nan 8.300 nan 0.000 0.553 65 N N 7.933 126.357 118.700 -0.459 0.000 2.733 65 N HA 0.335 5.075 4.740 0.000 0.000 0.271 65 N C -2.207 172.981 175.510 -0.537 0.000 1.720 65 N CA -1.733 50.978 53.050 -0.565 0.000 0.803 65 N CB 0.726 38.828 38.487 -0.642 0.000 1.208 65 N HN 0.168 nan 8.380 nan 0.000 0.498 66 P HA -0.054 nan 4.420 nan 0.000 0.217 66 P C 0.418 177.525 177.300 -0.322 0.000 1.150 66 P CA 1.274 64.016 63.100 -0.595 0.000 0.832 66 P CB 0.212 31.396 31.700 -0.860 0.000 0.787 67 H N -1.238 117.703 119.070 -0.216 0.000 2.524 67 H HA 0.266 4.822 4.556 0.000 0.000 0.280 67 H C 0.291 175.554 175.328 -0.108 0.000 1.018 67 H CA -0.228 55.750 56.048 -0.117 0.000 1.165 67 H CB -0.737 28.978 29.762 -0.078 0.000 1.411 67 H HN -0.033 nan 8.280 nan 0.000 0.569 68 S N 1.181 116.839 115.700 -0.071 0.000 3.447 68 S HA -0.203 4.267 4.470 0.000 0.000 0.371 68 S C 0.490 175.077 174.600 -0.021 0.000 0.951 68 S CA 0.567 58.716 58.200 -0.084 0.000 1.269 68 S CB -1.207 61.964 63.200 -0.049 0.000 0.919 68 S HN 0.482 nan 8.310 nan 0.000 0.516 69 K N 0.767 121.175 120.400 0.014 0.000 2.148 69 K HA 0.416 4.736 4.320 0.000 0.000 0.239 69 K C 0.570 177.301 176.600 0.218 0.000 1.018 69 K CA -0.844 55.505 56.287 0.103 0.000 0.923 69 K CB 0.817 33.390 32.500 0.121 0.000 1.117 69 K HN 0.207 nan 8.250 nan 0.000 0.477 70 K N 0.866 121.368 120.400 0.171 0.000 2.107 70 K HA 0.070 4.390 4.320 0.000 0.000 0.251 70 K C -0.093 176.478 176.600 -0.048 0.000 1.012 70 K CA -0.377 56.017 56.287 0.177 0.000 0.920 70 K CB 0.395 32.930 32.500 0.057 0.000 1.033 70 K HN 0.464 nan 8.250 nan 0.000 0.478 71 H N -0.612 118.240 119.070 -0.365 0.000 2.815 71 H HA 0.281 4.837 4.556 0.000 0.000 0.350 71 H C 0.006 175.128 175.328 -0.342 0.000 1.080 71 H CA 1.059 56.641 56.048 -0.776 0.000 1.433 71 H CB 0.633 30.091 29.762 -0.505 0.000 1.432 71 H HN 0.668 nan 8.280 nan 0.000 0.592 72 G N 1.710 109.882 108.800 -1.046 0.000 2.682 72 G HA2 0.472 4.432 3.960 0.000 0.000 0.303 72 G HA3 0.472 4.432 3.960 0.000 0.000 0.303 72 G C -0.390 174.184 174.900 -0.542 0.000 1.341 72 G CA -0.539 44.211 45.100 -0.583 0.000 0.784 72 G HN 0.891 nan 8.290 nan 0.000 0.497 73 G N -0.877 107.787 108.800 -0.226 0.000 2.572 73 G HA2 0.489 4.449 3.960 0.000 0.000 0.261 73 G HA3 0.489 4.449 3.960 0.000 0.000 0.261 73 G C -1.305 173.542 174.900 -0.088 0.000 1.197 73 G CA -0.847 44.188 45.100 -0.107 0.000 0.870 73 G HN 0.321 nan 8.290 nan 0.000 0.548 74 P HA -0.008 nan 4.420 nan 0.000 0.225 74 P C 1.289 178.586 177.300 -0.006 0.000 1.148 74 P CA 1.558 64.655 63.100 -0.004 0.000 0.779 74 P CB 0.384 32.106 31.700 0.038 0.000 0.780 75 A N -1.737 121.077 122.820 -0.010 0.000 2.343 75 A HA 0.083 4.403 4.320 0.000 0.000 0.223 75 A C 0.640 178.215 177.584 -0.016 0.000 1.214 75 A CA -0.006 52.028 52.037 -0.004 0.000 0.900 75 A CB -0.324 18.678 19.000 0.003 0.000 0.942 75 A HN 0.020 nan 8.150 nan 0.000 0.507 76 D N 0.796 121.174 120.400 -0.036 0.000 2.414 76 D HA 0.094 4.734 4.640 0.000 0.000 0.242 76 D C 0.657 176.937 176.300 -0.033 0.000 1.129 76 D CA 0.133 54.108 54.000 -0.041 0.000 0.885 76 D CB 0.794 41.552 40.800 -0.070 0.000 1.198 76 D HN 0.393 nan 8.370 nan 0.000 0.437 77 E N 0.712 120.899 120.200 -0.022 0.000 2.110 77 E HA -0.199 4.151 4.350 0.000 0.000 0.193 77 E C 0.382 176.972 176.600 -0.017 0.000 0.988 77 E CA 0.884 57.276 56.400 -0.013 0.000 0.804 77 E CB 0.188 29.882 29.700 -0.010 0.000 0.745 77 E HN 0.294 nan 8.360 nan 0.000 0.458 78 E N 0.996 121.178 120.200 -0.030 0.000 2.035 78 E HA 0.134 4.484 4.350 0.000 0.000 0.271 78 E C -0.852 175.701 176.600 -0.077 0.000 0.953 78 E CA -0.374 56.007 56.400 -0.032 0.000 0.777 78 E CB 0.183 29.868 29.700 -0.025 0.000 1.104 78 E HN 0.130 nan 8.360 nan 0.000 0.408 79 R N 2.032 122.491 120.500 -0.068 0.000 2.692 79 R HA 0.437 4.777 4.340 0.000 0.000 0.269 79 R C -0.815 175.464 176.300 -0.034 0.000 1.030 79 R CA -0.912 55.093 56.100 -0.159 0.000 0.882 79 R CB 0.671 30.868 30.300 -0.173 0.000 1.250 79 R HN 0.411 nan 8.270 nan 0.000 0.465 80 H N -0.053 118.934 119.070 -0.138 0.000 2.607 80 H HA 0.110 4.666 4.556 0.000 0.000 0.367 80 H C 1.082 176.295 175.328 -0.191 0.000 1.181 80 H CA -0.742 55.219 56.048 -0.145 0.000 1.402 80 H CB 1.543 31.267 29.762 -0.063 0.000 1.474 80 H HN 0.260 nan 8.280 nan 0.000 0.596 81 V N 2.043 121.843 119.914 -0.191 0.000 2.252 81 V HA -0.251 3.869 4.120 0.000 0.000 0.249 81 V C 2.291 178.346 176.094 -0.065 0.000 1.056 81 V CA 2.406 64.542 62.300 -0.274 0.000 1.022 81 V CB -0.769 30.672 31.823 -0.638 0.000 0.641 81 V HN 1.073 nan 8.190 nan 0.000 0.445 82 G N -0.628 108.181 108.800 0.015 0.000 3.061 82 G HA2 -0.060 3.900 3.960 0.000 0.000 0.208 82 G HA3 -0.060 3.900 3.960 0.000 0.000 0.208 82 G C 0.076 174.963 174.900 -0.022 0.000 1.175 82 G CA -0.074 45.048 45.100 0.038 0.000 0.812 82 G HN 0.477 nan 8.290 nan 0.000 0.523 83 D N 0.924 121.305 120.400 -0.033 0.000 2.545 83 D HA 0.128 4.768 4.640 0.000 0.000 0.227 83 D C 1.317 177.656 176.300 0.065 0.000 1.150 83 D CA 0.009 53.991 54.000 -0.031 0.000 1.046 83 D CB 0.542 41.203 40.800 -0.232 0.000 1.098 83 D HN 0.164 nan 8.370 nan 0.000 0.502 84 L N 0.831 122.142 121.223 0.147 0.000 2.660 84 L HA 0.166 4.506 4.340 0.000 0.000 0.238 84 L C 1.680 178.675 176.870 0.210 0.000 1.161 84 L CA -0.252 54.690 54.840 0.171 0.000 0.937 84 L CB -0.784 41.396 42.059 0.202 0.000 1.122 84 L HN 0.471 nan 8.230 nan 0.000 0.435 85 G N 0.837 109.759 108.800 0.203 0.000 2.574 85 G HA2 -0.298 3.662 3.960 0.000 0.000 0.286 85 G HA3 -0.298 3.662 3.960 0.000 0.000 0.286 85 G C 0.004 175.010 174.900 0.178 0.000 1.212 85 G CA -0.246 44.962 45.100 0.181 0.000 0.979 85 G HN 0.372 nan 8.290 nan 0.000 0.557 86 N N -0.379 118.396 118.700 0.125 0.000 2.321 86 N HA 0.578 5.318 4.740 0.000 0.000 0.299 86 N C -0.643 174.886 175.510 0.031 0.000 1.048 86 N CA -0.328 52.776 53.050 0.091 0.000 0.836 86 N CB 2.215 40.742 38.487 0.066 0.000 1.269 86 N HN 0.461 nan 8.380 nan 0.000 0.486 87 V N 1.186 121.089 119.914 -0.017 0.000 2.713 87 V HA 0.446 4.566 4.120 0.000 0.000 0.307 87 V C -0.071 176.008 176.094 -0.026 0.000 1.052 87 V CA -0.214 62.003 62.300 -0.138 0.000 0.967 87 V CB 2.003 33.573 31.823 -0.422 0.000 1.019 87 V HN 0.626 nan 8.190 nan 0.000 0.459 88 T N 4.387 118.915 114.554 -0.043 0.000 2.791 88 T HA 0.643 4.993 4.350 0.000 0.000 0.288 88 T C -0.149 174.548 174.700 -0.005 0.000 0.999 88 T CA -0.204 61.904 62.100 0.015 0.000 0.952 88 T CB 1.306 70.176 68.868 0.003 0.000 0.938 88 T HN 0.892 nan 8.240 nan 0.000 0.444 89 A N 3.488 126.332 122.820 0.039 0.000 2.331 89 A HA 0.613 4.933 4.320 0.000 0.000 0.283 89 A C 0.393 177.981 177.584 0.007 0.000 1.142 89 A CA -0.829 51.198 52.037 -0.018 0.000 0.812 89 A CB 0.230 19.190 19.000 -0.067 0.000 1.074 89 A HN 0.870 nan 8.150 nan 0.000 0.497 90 D N 1.053 121.445 120.400 -0.013 0.000 2.447 90 D HA 0.109 4.749 4.640 0.000 0.000 0.265 90 D C 1.098 177.398 176.300 -0.001 0.000 1.250 90 D CA -0.137 53.859 54.000 -0.006 0.000 1.046 90 D CB 0.385 41.177 40.800 -0.014 0.000 1.095 90 D HN 0.538 nan 8.370 nan 0.000 0.555 91 K N -1.242 119.158 120.400 0.000 0.000 2.360 91 K HA -0.132 4.188 4.320 0.000 0.000 0.201 91 K C 0.224 176.823 176.600 -0.002 0.000 1.046 91 K CA 1.136 57.425 56.287 0.003 0.000 0.945 91 K CB -0.138 32.363 32.500 0.002 0.000 0.750 91 K HN 0.243 nan 8.250 nan 0.000 0.464 92 D N 0.285 120.680 120.400 -0.009 0.000 2.368 92 D HA 0.093 4.733 4.640 0.000 0.000 0.218 92 D C 0.612 176.900 176.300 -0.020 0.000 1.112 92 D CA 0.657 54.649 54.000 -0.013 0.000 0.834 92 D CB 0.868 41.659 40.800 -0.014 0.000 0.953 92 D HN 0.528 nan 8.370 nan 0.000 0.505 93 G N 0.441 109.227 108.800 -0.024 0.000 2.157 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 93 G C 0.353 175.213 174.900 -0.066 0.000 0.979 93 G CA 0.151 45.226 45.100 -0.042 0.000 0.650 93 G HN 0.261 nan 8.290 nan 0.000 0.529 94 V N 0.771 120.651 119.914 -0.057 0.000 2.427 94 V HA 0.797 4.917 4.120 0.000 0.000 0.286 94 V C 0.563 176.609 176.094 -0.080 0.000 1.034 94 V CA -0.166 62.093 62.300 -0.068 0.000 0.893 94 V CB 1.637 33.429 31.823 -0.051 0.000 0.982 94 V HN 1.154 nan 8.190 nan 0.000 0.452 95 A N 3.225 125.979 122.820 -0.110 0.000 2.287 95 A HA 0.634 4.954 4.320 0.000 0.000 0.317 95 A C -0.574 176.934 177.584 -0.128 0.000 1.220 95 A CA -0.524 51.439 52.037 -0.124 0.000 0.835 95 A CB 0.797 19.693 19.000 -0.173 0.000 1.180 95 A HN 0.881 nan 8.150 nan 0.000 0.500 96 D N 2.200 122.537 120.400 -0.106 0.000 2.280 96 D HA 0.420 5.060 4.640 0.000 0.000 0.243 96 D C -0.629 175.596 176.300 -0.126 0.000 1.129 96 D CA 0.025 53.965 54.000 -0.099 0.000 0.848 96 D CB 1.139 41.898 40.800 -0.067 0.000 1.107 96 D HN 0.202 nan 8.370 nan 0.000 0.471 97 V N 3.631 123.458 119.914 -0.146 0.000 2.364 97 V HA 0.419 4.539 4.120 0.000 0.000 0.272 97 V C 0.048 176.078 176.094 -0.106 0.000 1.036 97 V CA -0.497 61.697 62.300 -0.177 0.000 0.880 97 V CB 0.982 32.657 31.823 -0.247 0.000 0.991 97 V HN 0.606 nan 8.190 nan 0.000 0.460 98 S N 6.885 122.537 115.700 -0.079 0.000 2.746 98 S HA 0.724 5.194 4.470 0.000 0.000 0.273 98 S C -1.039 173.552 174.600 -0.015 0.000 1.172 98 S CA -0.428 57.748 58.200 -0.040 0.000 1.116 98 S CB 0.197 63.378 63.200 -0.032 0.000 1.057 98 S HN 0.570 nan 8.310 nan 0.000 0.483 99 I N 3.281 123.856 120.570 0.009 0.000 2.571 99 I HA 0.382 4.552 4.170 0.000 0.000 0.289 99 I C -0.656 175.499 176.117 0.062 0.000 1.115 99 I CA -0.579 60.748 61.300 0.045 0.000 1.045 99 I CB 2.312 40.365 38.000 0.088 0.000 1.238 99 I HN 0.552 nan 8.210 nan 0.000 0.424 100 E N 4.855 125.091 120.200 0.060 0.000 2.113 100 E HA 0.389 4.739 4.350 0.000 0.000 0.273 100 E C -1.548 175.098 176.600 0.077 0.000 0.924 100 E CA -0.432 56.008 56.400 0.067 0.000 0.764 100 E CB 1.499 31.228 29.700 0.049 0.000 1.104 100 E HN 0.543 nan 8.360 nan 0.000 0.406 101 D N 2.304 122.762 120.400 0.096 0.000 2.629 101 D HA 0.181 4.821 4.640 0.000 0.000 0.250 101 D C 0.458 176.814 176.300 0.093 0.000 1.126 101 D CA -0.370 53.688 54.000 0.096 0.000 0.852 101 D CB 1.488 42.358 40.800 0.116 0.000 1.335 101 D HN 0.385 nan 8.370 nan 0.000 0.518 102 S N 1.570 117.318 115.700 0.081 0.000 2.348 102 S HA -0.108 4.362 4.470 0.000 0.000 0.219 102 S C 1.868 176.535 174.600 0.112 0.000 1.033 102 S CA 0.735 58.985 58.200 0.083 0.000 0.974 102 S CB -0.423 62.816 63.200 0.066 0.000 0.868 102 S HN 0.360 nan 8.310 nan 0.000 0.459 103 V N 4.173 124.157 119.914 0.117 0.000 2.261 103 V HA -0.045 4.075 4.120 0.000 0.000 0.246 103 V C 1.808 178.029 176.094 0.210 0.000 1.047 103 V CA 1.493 63.892 62.300 0.166 0.000 1.015 103 V CB -1.317 30.553 31.823 0.078 0.000 0.642 103 V HN 0.681 nan 8.190 nan 0.000 0.446 104 I N -0.809 119.840 120.570 0.131 0.000 3.246 104 I HA 0.416 4.586 4.170 0.000 0.000 0.280 104 I C 0.202 176.413 176.117 0.156 0.000 1.239 104 I CA 0.579 61.962 61.300 0.139 0.000 1.336 104 I CB 0.494 38.559 38.000 0.109 0.000 1.383 104 I HN 0.225 nan 8.210 nan 0.000 0.617 105 S N 2.132 117.909 115.700 0.129 0.000 2.587 105 S HA 0.457 4.927 4.470 0.000 0.000 0.269 105 S C -0.260 174.353 174.600 0.022 0.000 1.154 105 S CA -0.908 57.346 58.200 0.090 0.000 0.824 105 S CB 1.355 64.621 63.200 0.109 0.000 1.118 105 S HN 0.704 nan 8.310 nan 0.000 0.462 106 L N 2.550 123.777 121.223 0.006 0.000 2.653 106 L HA 0.375 4.715 4.340 0.000 0.000 0.231 106 L C 0.523 177.381 176.870 -0.020 0.000 1.153 106 L CA 0.185 55.002 54.840 -0.038 0.000 0.933 106 L CB -0.235 41.808 42.059 -0.027 0.000 1.175 106 L HN 0.768 nan 8.230 nan 0.000 0.473 107 S N -2.062 113.642 115.700 0.007 0.000 2.636 107 S HA 0.743 5.213 4.470 0.000 0.000 0.266 107 S C -0.124 174.491 174.600 0.025 0.000 1.147 107 S CA -0.128 58.078 58.200 0.010 0.000 0.815 107 S CB 1.652 64.856 63.200 0.006 0.000 1.119 107 S HN 0.338 nan 8.310 nan 0.000 0.470 108 G N 1.551 110.364 108.800 0.021 0.000 2.512 108 G HA2 -0.190 3.770 3.960 0.000 0.000 0.240 108 G HA3 -0.190 3.770 3.960 0.000 0.000 0.240 108 G C -0.021 174.907 174.900 0.046 0.000 1.246 108 G CA 0.722 45.832 45.100 0.018 0.000 0.919 108 G HN 0.853 nan 8.290 nan 0.000 0.577 109 D N -0.184 120.230 120.400 0.023 0.000 2.178 109 D HA 0.029 4.669 4.640 0.000 0.000 0.202 109 D C 1.808 178.258 176.300 0.249 0.000 0.974 109 D CA 1.616 55.660 54.000 0.074 0.000 0.841 109 D CB -0.242 40.552 40.800 -0.009 0.000 0.953 109 D HN 0.655 nan 8.370 nan 0.000 0.478 110 H N -1.004 118.119 119.070 0.087 0.000 2.529 110 H HA 0.197 4.753 4.556 0.000 0.000 0.277 110 H C 0.431 175.884 175.328 0.209 0.000 1.004 110 H CA -0.826 55.319 56.048 0.161 0.000 1.167 110 H CB 0.386 30.195 29.762 0.080 0.000 1.445 110 H HN 0.030 nan 8.280 nan 0.000 0.554 111 C N 2.628 122.052 119.300 0.208 0.000 2.465 111 C HA -0.074 4.386 4.460 0.000 0.000 0.402 111 C C 2.002 176.945 174.990 -0.078 0.000 1.448 111 C CA 0.143 59.190 59.018 0.048 0.000 1.589 111 C CB -1.307 26.436 27.740 0.005 0.000 2.535 111 C HN 0.687 nan 8.230 nan 0.000 0.600 112 I N 4.320 124.788 120.570 -0.169 0.000 3.976 112 I HA 0.407 4.577 4.170 0.000 0.000 0.337 112 I C 0.356 176.266 176.117 -0.345 0.000 1.359 112 I CA -0.238 60.858 61.300 -0.340 0.000 1.098 112 I CB -0.328 37.506 38.000 -0.277 0.000 1.027 112 I HN 0.471 nan 8.210 nan 0.000 0.394 113 I N 2.834 123.246 120.570 -0.262 0.000 2.529 113 I HA 0.332 4.502 4.170 0.000 0.000 0.284 113 I C 1.507 177.517 176.117 -0.179 0.000 1.082 113 I CA 1.101 62.269 61.300 -0.220 0.000 1.406 113 I CB 1.150 39.056 38.000 -0.157 0.000 1.405 113 I HN 0.488 nan 8.210 nan 0.000 0.548 114 G N 4.897 113.609 108.800 -0.146 0.000 2.179 114 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 114 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 114 G C 0.588 175.418 174.900 -0.118 0.000 0.977 114 G CA -0.179 44.858 45.100 -0.104 0.000 0.641 114 G HN 0.574 nan 8.290 nan 0.000 0.533 115 R N -0.411 119.975 120.500 -0.190 0.000 2.523 115 R HA 0.680 5.020 4.340 0.000 0.000 0.229 115 R C -0.426 175.802 176.300 -0.121 0.000 1.265 115 R CA -0.026 55.952 56.100 -0.204 0.000 1.081 115 R CB 0.339 30.400 30.300 -0.398 0.000 1.540 115 R HN 0.139 nan 8.270 nan 0.000 0.560 116 T N 1.307 115.815 114.554 -0.077 0.000 2.848 116 T HA 0.314 4.664 4.350 0.000 0.000 0.285 116 T C -1.112 173.589 174.700 0.001 0.000 0.995 116 T CA -0.616 61.470 62.100 -0.023 0.000 0.970 116 T CB 1.415 70.287 68.868 0.006 0.000 0.976 116 T HN 0.138 nan 8.240 nan 0.000 0.441 117 L N 4.730 125.944 121.223 -0.015 0.000 2.312 117 L HA 0.755 5.095 4.340 0.000 0.000 0.281 117 L C -1.021 175.807 176.870 -0.069 0.000 1.070 117 L CA -0.189 54.621 54.840 -0.051 0.000 0.805 117 L CB 1.062 43.108 42.059 -0.022 0.000 1.174 117 L HN 0.444 nan 8.230 nan 0.000 0.434 118 V N 5.486 125.341 119.914 -0.098 0.000 2.623 118 V HA 0.436 4.556 4.120 0.000 0.000 0.304 118 V C -0.665 175.386 176.094 -0.072 0.000 1.054 118 V CA -0.813 61.410 62.300 -0.128 0.000 0.882 118 V CB 1.942 33.607 31.823 -0.263 0.000 1.002 118 V HN 0.547 nan 8.190 nan 0.000 0.424 119 V N 5.100 125.019 119.914 0.009 0.000 2.472 119 V HA 0.583 4.703 4.120 0.000 0.000 0.290 119 V C -0.322 175.775 176.094 0.004 0.000 1.037 119 V CA -0.076 62.332 62.300 0.180 0.000 0.908 119 V CB 1.268 33.234 31.823 0.239 0.000 0.985 119 V HN 0.904 nan 8.190 nan 0.000 0.454 120 H N 3.558 122.732 119.070 0.173 0.000 2.615 120 H HA 0.319 4.875 4.556 -0.000 0.000 0.346 120 H C 0.570 176.035 175.328 0.229 0.000 1.200 120 H CA -0.105 56.045 56.048 0.171 0.000 1.264 120 H CB 2.033 31.901 29.762 0.175 0.000 1.699 120 H HN 0.824 nan 8.280 nan 0.000 0.567 121 E N 0.791 121.173 120.200 0.304 0.000 2.106 121 E HA -0.094 4.256 4.350 0.000 0.000 0.192 121 E C -0.341 176.328 176.600 0.116 0.000 0.984 121 E CA 1.065 57.598 56.400 0.222 0.000 0.806 121 E CB 0.373 30.162 29.700 0.148 0.000 0.750 121 E HN 0.497 nan 8.360 nan 0.000 0.458 122 K N -1.286 119.148 120.400 0.057 0.000 2.283 122 K HA 0.653 4.973 4.320 0.000 0.000 0.257 122 K C -0.905 175.642 176.600 -0.089 0.000 1.066 122 K CA -0.672 55.551 56.287 -0.106 0.000 0.891 122 K CB 0.831 33.303 32.500 -0.045 0.000 1.438 122 K HN -0.032 nan 8.250 nan 0.000 0.464 123 A N 1.086 123.840 122.820 -0.109 0.000 2.531 123 A HA 0.026 4.346 4.320 0.000 0.000 0.236 123 A C -0.334 177.266 177.584 0.027 0.000 1.062 123 A CA 0.152 52.165 52.037 -0.039 0.000 0.760 123 A CB -0.188 18.789 19.000 -0.039 0.000 0.995 123 A HN 0.650 nan 8.150 nan 0.000 0.501 124 D N 1.274 121.721 120.400 0.078 0.000 2.343 124 D HA 0.131 4.771 4.640 0.000 0.000 0.255 124 D C 0.350 176.713 176.300 0.106 0.000 1.187 124 D CA -0.111 53.973 54.000 0.139 0.000 0.875 124 D CB 0.918 41.876 40.800 0.263 0.000 1.136 124 D HN 0.541 nan 8.370 nan 0.000 0.469 125 D N 3.884 124.334 120.400 0.084 0.000 2.336 125 D HA -0.055 4.585 4.640 0.000 0.000 0.229 125 D C 1.345 177.697 176.300 0.086 0.000 1.061 125 D CA -0.082 53.956 54.000 0.063 0.000 0.875 125 D CB -0.425 40.395 40.800 0.034 0.000 0.904 125 D HN 0.567 nan 8.370 nan 0.000 0.525 126 L N -1.735 119.580 121.223 0.153 0.000 4.937 126 L HA -0.221 4.119 4.340 0.000 0.000 0.422 126 L C 1.229 178.144 176.870 0.074 0.000 1.059 126 L CA 0.300 55.203 54.840 0.106 0.000 1.111 126 L CB -2.029 40.053 42.059 0.039 0.000 2.033 126 L HN 0.433 nan 8.230 nan 0.000 0.708 127 G N -0.016 108.885 108.800 0.168 0.000 2.142 127 G HA2 -0.269 3.691 3.960 0.000 0.000 0.225 127 G HA3 -0.269 3.691 3.960 0.000 0.000 0.225 127 G C 0.419 175.341 174.900 0.036 0.000 1.015 127 G CA 0.463 45.633 45.100 0.115 0.000 0.716 127 G HN 0.502 nan 8.290 nan 0.000 0.508 128 K N -0.317 120.102 120.400 0.033 0.000 2.469 128 K HA 0.316 4.636 4.320 0.000 0.000 0.204 128 K C 2.133 178.741 176.600 0.013 0.000 1.047 128 K CA 0.213 56.510 56.287 0.015 0.000 1.072 128 K CB 0.869 33.376 32.500 0.011 0.000 0.863 128 K HN 0.270 nan 8.250 nan 0.000 0.530 129 G N 0.959 109.769 108.800 0.015 0.000 2.509 129 G HA2 -0.049 3.911 3.960 0.000 0.000 0.218 129 G HA3 -0.049 3.911 3.960 0.000 0.000 0.218 129 G C 1.133 176.035 174.900 0.003 0.000 1.124 129 G CA 0.888 45.992 45.100 0.007 0.000 0.776 129 G HN 0.420 nan 8.290 nan 0.000 0.547 130 G N 0.270 109.072 108.800 0.003 0.000 2.363 130 G HA2 -0.337 3.623 3.960 0.000 0.000 0.238 130 G HA3 -0.337 3.623 3.960 0.000 0.000 0.238 130 G C 0.602 175.502 174.900 -0.001 0.000 1.062 130 G CA 0.652 45.753 45.100 0.001 0.000 0.629 130 G HN 1.057 nan 8.290 nan 0.000 0.514 131 N N 0.839 119.537 118.700 -0.003 0.000 2.447 131 N HA 0.408 5.148 4.740 0.000 0.000 0.271 131 N C 1.016 176.521 175.510 -0.009 0.000 1.226 131 N CA 0.219 53.265 53.050 -0.006 0.000 0.980 131 N CB 0.793 39.276 38.487 -0.008 0.000 1.206 131 N HN 0.377 nan 8.380 nan 0.000 0.558 132 E N -0.552 119.642 120.200 -0.010 0.000 2.077 132 E HA -0.281 4.070 4.350 0.000 0.000 0.193 132 E C 0.998 177.583 176.600 -0.026 0.000 0.989 132 E CA 1.181 57.574 56.400 -0.013 0.000 0.800 132 E CB 0.005 29.699 29.700 -0.011 0.000 0.746 132 E HN 0.681 nan 8.360 nan 0.000 0.452 133 E N 0.595 120.775 120.200 -0.033 0.000 2.051 133 E HA -0.178 4.172 4.350 0.000 0.000 0.192 133 E C 1.993 178.541 176.600 -0.087 0.000 0.991 133 E CA 1.514 57.880 56.400 -0.057 0.000 0.799 133 E CB -0.587 29.086 29.700 -0.045 0.000 0.748 133 E HN 0.177 nan 8.360 nan 0.000 0.449 134 S N -1.335 114.330 115.700 -0.058 0.000 2.423 134 S HA -0.204 4.266 4.470 0.000 0.000 0.238 134 S C 1.915 176.495 174.600 -0.033 0.000 1.028 134 S CA 1.908 60.079 58.200 -0.049 0.000 1.000 134 S CB -0.589 62.605 63.200 -0.010 0.000 0.797 134 S HN 0.398 nan 8.310 nan 0.000 0.487 135 T N 0.260 114.800 114.554 -0.023 0.000 3.081 135 T HA 0.212 4.562 4.350 0.000 0.000 0.255 135 T C 1.506 176.223 174.700 0.030 0.000 1.113 135 T CA 0.541 62.650 62.100 0.016 0.000 1.082 135 T CB 0.038 68.915 68.868 0.014 0.000 0.939 135 T HN 0.475 nan 8.240 nan 0.000 0.506 136 K N -0.986 119.374 120.400 -0.067 0.000 2.424 136 K HA 0.223 4.543 4.320 0.000 0.000 0.198 136 K C 1.601 177.946 176.600 -0.425 0.000 1.190 136 K CA 0.371 56.600 56.287 -0.096 0.000 0.935 136 K CB 0.658 33.092 32.500 -0.110 0.000 1.087 136 K HN -0.047 nan 8.250 nan 0.000 0.524 137 T N -1.384 112.836 114.554 -0.556 0.000 3.028 137 T HA 0.142 4.492 4.350 0.000 0.000 0.262 137 T C 0.791 175.061 174.700 -0.716 0.000 0.916 137 T CA 0.692 62.380 62.100 -0.687 0.000 0.873 137 T CB 0.839 69.503 68.868 -0.340 0.000 1.232 137 T HN 0.381 nan 8.240 nan 0.000 0.529 138 G N 2.529 110.924 108.800 -0.676 0.000 2.184 138 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 138 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 138 G C 0.292 175.123 174.900 -0.114 0.000 0.975 138 G CA 0.487 45.400 45.100 -0.311 0.000 0.642 138 G HN 0.629 nan 8.290 nan 0.000 0.536 139 N N -1.886 116.734 118.700 -0.132 0.000 2.740 139 N HA -0.175 4.565 4.740 0.000 0.000 0.248 139 N C 1.286 176.781 175.510 -0.026 0.000 1.062 139 N CA 1.147 54.161 53.050 -0.060 0.000 0.704 139 N CB -1.028 37.440 38.487 -0.032 0.000 0.968 139 N HN 1.412 nan 8.380 nan 0.000 0.547 140 A N -0.058 122.741 122.820 -0.036 0.000 2.218 140 A HA 0.540 4.860 4.320 0.000 0.000 0.209 140 A C 1.672 179.316 177.584 0.100 0.000 1.168 140 A CA 1.202 53.250 52.037 0.019 0.000 0.804 140 A CB -0.179 18.815 19.000 -0.010 0.000 0.834 140 A HN 1.052 nan 8.150 nan 0.000 0.482 141 G N -0.192 108.664 108.800 0.093 0.000 2.553 141 G HA2 -0.116 3.844 3.960 0.000 0.000 0.242 141 G HA3 -0.116 3.844 3.960 0.000 0.000 0.242 141 G C 0.464 175.519 174.900 0.259 0.000 1.277 141 G CA 0.366 45.548 45.100 0.136 0.000 0.910 141 G HN 1.733 nan 8.290 nan 0.000 0.576 142 S N -0.324 115.490 115.700 0.191 0.000 2.606 142 S HA 0.557 5.027 4.470 0.000 0.000 0.257 142 S C 0.467 175.148 174.600 0.134 0.000 1.327 142 S CA 0.494 58.788 58.200 0.157 0.000 0.984 142 S CB 0.848 64.098 63.200 0.083 0.000 0.941 142 S HN 0.850 nan 8.310 nan 0.000 0.576 143 R N 1.030 121.528 120.500 -0.003 0.000 2.233 143 R HA 0.347 4.687 4.340 0.000 0.000 0.334 143 R C 0.081 176.321 176.300 -0.100 0.000 1.037 143 R CA -0.679 55.312 56.100 -0.181 0.000 0.920 143 R CB 0.661 30.832 30.300 -0.216 0.000 1.137 143 R HN 0.411 nan 8.270 nan 0.000 0.492 144 L N 1.801 122.976 121.223 -0.079 0.000 2.027 144 L HA 0.089 4.429 4.340 0.000 0.000 0.206 144 L C 0.767 177.610 176.870 -0.045 0.000 1.074 144 L CA 1.488 56.309 54.840 -0.031 0.000 0.745 144 L CB -0.391 41.670 42.059 0.002 0.000 0.898 144 L HN 0.735 nan 8.230 nan 0.000 0.433 145 A N -2.328 120.453 122.820 -0.064 0.000 2.589 145 A HA 0.635 4.955 4.320 0.000 0.000 0.296 145 A C -1.060 176.487 177.584 -0.062 0.000 1.062 145 A CA -0.304 51.705 52.037 -0.048 0.000 0.686 145 A CB 1.084 20.071 19.000 -0.022 0.000 1.282 145 A HN 0.291 nan 8.150 nan 0.000 0.404 146 c N -0.516 118.053 118.600 -0.052 0.000 3.288 146 c HA 1.054 5.624 4.570 0.000 0.000 0.318 146 c C 0.088 174.162 174.090 -0.027 0.000 1.356 146 c CA 0.006 56.301 56.329 -0.056 0.000 1.359 146 c CB 1.238 43.687 42.510 -0.102 0.000 1.688 146 c HN 2.348 nan 8.230 nan 0.000 0.467 147 G N 0.150 108.940 108.800 -0.017 0.000 2.698 147 G HA2 0.619 4.579 3.960 0.000 0.000 0.293 147 G HA3 0.619 4.579 3.960 0.000 0.000 0.293 147 G C -1.511 173.385 174.900 -0.008 0.000 1.437 147 G CA -0.564 44.532 45.100 -0.007 0.000 0.852 147 G HN 1.251 nan 8.290 nan 0.000 0.499 148 V N 1.564 121.471 119.914 -0.012 0.000 2.521 148 V HA 0.168 4.288 4.120 0.000 0.000 0.286 148 V C 0.641 176.719 176.094 -0.026 0.000 1.034 148 V CA -0.074 62.212 62.300 -0.023 0.000 1.045 148 V CB 0.898 32.708 31.823 -0.022 0.000 0.974 148 V HN 0.501 nan 8.190 nan 0.000 0.480 149 I N 5.264 125.800 120.570 -0.058 0.000 2.406 149 I HA 0.305 4.475 4.170 0.000 0.000 0.293 149 I C 1.089 177.150 176.117 -0.093 0.000 1.101 149 I CA 0.547 61.797 61.300 -0.083 0.000 1.334 149 I CB 0.300 38.169 38.000 -0.218 0.000 1.421 149 I HN 0.727 nan 8.210 nan 0.000 0.513 150 G N 6.365 115.137 108.800 -0.047 0.000 2.461 150 G HA2 0.658 4.618 3.960 0.000 0.000 0.329 150 G HA3 0.658 4.618 3.960 0.000 0.000 0.329 150 G C -0.527 174.356 174.900 -0.029 0.000 1.170 150 G CA -0.744 44.333 45.100 -0.037 0.000 0.935 150 G HN 0.446 nan 8.290 nan 0.000 0.492 151 I N 1.233 121.792 120.570 -0.020 0.000 2.471 151 I HA 0.423 4.593 4.170 0.000 0.000 0.286 151 I C 0.883 177.014 176.117 0.025 0.000 1.079 151 I CA 0.280 61.579 61.300 -0.002 0.000 1.398 151 I CB 1.307 39.304 38.000 -0.005 0.000 1.403 151 I HN 0.564 nan 8.210 nan 0.000 0.530 152 A N 0.000 122.851 122.820 0.052 0.000 2.254 152 A HA 0.000 4.320 4.320 0.000 0.000 0.244 152 A CA 0.000 52.086 52.037 0.081 0.000 0.836 152 A CB 0.000 19.084 19.000 0.139 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486