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_B 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 IAQ 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 M N 1.456 121.079 119.600 0.039 0.000 2.456 2 M HA 0.531 5.011 4.480 -0.000 0.000 0.324 2 M C -0.319 176.018 176.300 0.063 0.000 1.124 2 M CA -0.080 55.245 55.300 0.041 0.000 0.959 2 M CB 1.642 34.264 32.600 0.036 0.000 1.692 2 M HN 0.748 nan 8.290 nan 0.000 0.444 3 K N 0.968 121.407 120.400 0.065 0.000 2.395 3 K HA 0.942 5.262 4.320 -0.000 0.000 0.247 3 K C -1.145 175.516 176.600 0.102 0.000 0.973 3 K CA -0.699 55.651 56.287 0.104 0.000 0.828 3 K CB 2.854 35.412 32.500 0.096 0.000 1.272 3 K HN 0.805 nan 8.250 nan 0.000 0.439 4 A N 0.792 123.717 122.820 0.175 0.000 2.594 4 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 4 A C -1.762 176.008 177.584 0.309 0.000 1.105 4 A CA -0.682 51.428 52.037 0.122 0.000 0.694 4 A CB 1.981 20.907 19.000 -0.122 0.000 1.291 4 A HN 0.398 nan 8.150 nan 0.000 0.410 5 V N -0.776 119.267 119.914 0.214 0.000 3.087 5 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 5 V C -1.486 174.707 176.094 0.166 0.000 1.187 5 V CA -0.272 62.173 62.300 0.243 0.000 0.999 5 V CB 1.815 33.733 31.823 0.157 0.000 1.049 5 V HN 1.790 nan 8.190 nan 0.000 0.431 6 C N 5.146 124.544 119.300 0.164 0.000 2.551 6 C HA 0.779 5.239 4.460 -0.000 0.000 0.332 6 C C -0.867 174.142 174.990 0.030 0.000 1.139 6 C CA -0.324 58.761 59.018 0.112 0.000 1.328 6 C CB 0.908 28.780 27.740 0.220 0.000 1.903 6 C HN 0.825 nan 8.230 nan 0.000 0.459 7 V N 7.466 127.386 119.914 0.011 0.000 2.350 7 V HA 0.393 4.513 4.120 -0.000 0.000 0.276 7 V C -0.016 176.079 176.094 0.001 0.000 1.028 7 V CA -0.122 62.175 62.300 -0.005 0.000 0.860 7 V CB 1.075 32.894 31.823 -0.007 0.000 0.990 7 V HN 0.734 nan 8.190 nan 0.000 0.453 8 L N 7.007 128.232 121.223 0.003 0.000 2.307 8 L HA 0.718 5.058 4.340 -0.000 0.000 0.282 8 L C 0.148 177.011 176.870 -0.013 0.000 1.051 8 L CA -0.337 54.503 54.840 0.000 0.000 0.804 8 L CB 0.853 42.923 42.059 0.019 0.000 1.197 8 L HN 0.630 nan 8.230 nan 0.000 0.431 9 K N 1.288 121.675 120.400 -0.021 0.000 2.533 9 K HA 0.887 5.207 4.320 -0.000 0.000 0.272 9 K C -0.704 175.877 176.600 -0.032 0.000 0.985 9 K CA -0.813 55.459 56.287 -0.024 0.000 0.876 9 K CB 2.403 34.891 32.500 -0.019 0.000 1.452 9 K HN 0.629 nan 8.250 nan 0.000 0.439 10 G N -0.070 108.711 108.800 -0.032 0.000 3.085 10 G HA2 0.225 4.184 3.960 -0.000 0.000 0.264 10 G HA3 0.225 4.184 3.960 -0.000 0.000 0.264 10 G C -0.586 174.299 174.900 -0.025 0.000 1.206 10 G CA -0.362 44.718 45.100 -0.034 0.000 0.809 10 G HN 0.511 nan 8.290 nan 0.000 0.592 11 D N -0.142 120.245 120.400 -0.022 0.000 2.277 11 D HA 0.123 4.763 4.640 -0.000 0.000 0.208 11 D C 1.518 177.810 176.300 -0.012 0.000 0.962 11 D CA 1.150 55.141 54.000 -0.015 0.000 0.865 11 D CB 0.364 41.157 40.800 -0.011 0.000 0.939 11 D HN 0.372 nan 8.370 nan 0.000 0.510 12 G N 0.762 109.553 108.800 -0.015 0.000 2.940 12 G HA2 0.286 4.246 3.960 -0.000 0.000 0.164 12 G HA3 0.286 4.246 3.960 -0.000 0.000 0.164 12 G C -1.698 173.192 174.900 -0.017 0.000 1.326 12 G CA -0.423 44.669 45.100 -0.013 0.000 1.020 12 G HN -0.072 nan 8.290 nan 0.000 0.586 13 P HA 0.167 nan 4.420 nan 0.000 0.255 13 P C 0.075 177.358 177.300 -0.029 0.000 1.248 13 P CA 0.009 63.097 63.100 -0.020 0.000 0.807 13 P CB 0.351 32.041 31.700 -0.016 0.000 1.150 14 V N 2.973 122.864 119.914 -0.038 0.000 2.508 14 V HA 0.135 4.255 4.120 -0.000 0.000 0.281 14 V C 0.540 176.610 176.094 -0.041 0.000 1.041 14 V CA 0.305 62.574 62.300 -0.052 0.000 1.016 14 V CB 0.244 32.022 31.823 -0.075 0.000 0.984 14 V HN 0.305 nan 8.190 nan 0.000 0.478 15 Q N 3.821 123.598 119.800 -0.038 0.000 2.435 15 Q HA 0.839 5.179 4.340 -0.000 0.000 0.282 15 Q C -0.524 175.460 176.000 -0.027 0.000 1.020 15 Q CA -0.853 54.933 55.803 -0.027 0.000 0.820 15 Q CB 2.776 31.501 28.738 -0.022 0.000 1.436 15 Q HN 0.817 nan 8.270 nan 0.000 0.395 16 G N 0.261 109.050 108.800 -0.019 0.000 2.441 16 G HA2 0.565 4.525 3.960 -0.000 0.000 0.294 16 G HA3 0.565 4.525 3.960 -0.000 0.000 0.294 16 G C -1.604 173.280 174.900 -0.027 0.000 1.393 16 G CA -0.514 44.572 45.100 -0.023 0.000 0.796 16 G HN 0.521 nan 8.290 nan 0.000 0.494 17 T N 1.010 115.533 114.554 -0.052 0.000 2.879 17 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 17 T C -0.721 173.870 174.700 -0.182 0.000 0.993 17 T CA -0.386 61.644 62.100 -0.116 0.000 0.975 17 T CB 1.288 70.071 68.868 -0.141 0.000 0.981 17 T HN 0.427 nan 8.240 nan 0.000 0.439 18 I N 3.809 124.259 120.570 -0.199 0.000 2.436 18 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 18 I C -0.080 175.837 176.117 -0.333 0.000 1.010 18 I CA -0.753 60.410 61.300 -0.228 0.000 1.098 18 I CB 1.525 39.463 38.000 -0.103 0.000 1.266 18 I HN 0.632 nan 8.210 nan 0.000 0.434 19 H N 6.136 125.130 119.070 -0.127 0.000 2.463 19 H HA 0.499 5.055 4.556 -0.000 0.000 0.332 19 H C -1.066 174.151 175.328 -0.186 0.000 1.127 19 H CA -0.256 55.779 56.048 -0.022 0.000 1.238 19 H CB 1.728 31.496 29.762 0.010 0.000 1.478 19 H HN 0.301 nan 8.280 nan 0.000 0.499 20 F N 0.843 120.888 119.950 0.158 0.000 2.495 20 F HA 0.287 4.814 4.527 -0.000 0.000 0.327 20 F C 0.500 176.355 175.800 0.091 0.000 1.103 20 F CA -0.675 57.388 58.000 0.106 0.000 0.949 20 F CB 2.177 41.221 39.000 0.074 0.000 1.142 20 F HN 0.464 nan 8.300 nan 0.000 0.457 21 E N 2.638 122.974 120.200 0.226 0.000 2.272 21 E HA 0.327 4.677 4.350 -0.000 0.000 0.269 21 E C -1.657 175.018 176.600 0.125 0.000 0.877 21 E CA -0.734 55.755 56.400 0.147 0.000 0.755 21 E CB 1.978 31.732 29.700 0.090 0.000 1.192 21 E HN 0.709 nan 8.360 nan 0.000 0.422 22 Q N 4.731 124.590 119.800 0.100 0.000 2.444 22 Q HA 0.172 4.512 4.340 -0.000 0.000 0.251 22 Q C 0.073 176.107 176.000 0.056 0.000 0.939 22 Q CA -0.319 55.532 55.803 0.080 0.000 0.740 22 Q CB 1.302 30.091 28.738 0.086 0.000 1.308 22 Q HN 0.673 nan 8.270 nan 0.000 0.461 23 K N 1.985 122.413 120.400 0.046 0.000 2.103 23 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 23 K C 0.002 176.619 176.600 0.029 0.000 1.048 23 K CA 1.599 57.907 56.287 0.034 0.000 0.930 23 K CB 0.222 32.739 32.500 0.028 0.000 0.716 23 K HN 0.553 nan 8.250 nan 0.000 0.444 24 A N -1.600 121.239 122.820 0.030 0.000 2.588 24 A HA 0.369 4.689 4.320 -0.000 0.000 0.290 24 A C 0.649 178.248 177.584 0.026 0.000 1.136 24 A CA -0.398 51.654 52.037 0.025 0.000 0.681 24 A CB 1.053 20.065 19.000 0.019 0.000 1.282 24 A HN 0.023 nan 8.150 nan 0.000 0.421 25 S N -0.250 115.462 115.700 0.020 0.000 2.378 25 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 25 S C 1.611 176.221 174.600 0.017 0.000 1.052 25 S CA 2.457 60.667 58.200 0.017 0.000 1.084 25 S CB -0.320 62.885 63.200 0.010 0.000 0.950 25 S HN 1.392 nan 8.310 nan 0.000 0.440 26 G N 1.355 110.164 108.800 0.014 0.000 3.314 26 G HA2 0.174 4.134 3.960 -0.000 0.000 0.238 26 G HA3 0.174 4.134 3.960 -0.000 0.000 0.238 26 G C 0.067 174.980 174.900 0.021 0.000 1.184 26 G CA -0.250 44.858 45.100 0.013 0.000 0.806 26 G HN 0.326 nan 8.290 nan 0.000 0.536 27 E N 0.757 120.974 120.200 0.029 0.000 2.280 27 E HA 0.278 4.628 4.350 -0.000 0.000 0.264 27 E C -2.486 174.143 176.600 0.048 0.000 1.064 27 E CA -1.859 54.562 56.400 0.035 0.000 0.900 27 E CB 1.095 30.816 29.700 0.035 0.000 1.123 27 E HN -0.024 nan 8.360 nan 0.000 0.418 28 P HA 0.037 nan 4.420 nan 0.000 0.272 28 P C -0.617 176.732 177.300 0.082 0.000 1.223 28 P CA -0.214 62.926 63.100 0.066 0.000 0.784 28 P CB 0.494 32.227 31.700 0.056 0.000 0.923 29 V N 2.939 122.918 119.914 0.108 0.000 2.432 29 V HA 0.146 4.266 4.120 -0.000 0.000 0.275 29 V C 0.321 176.488 176.094 0.123 0.000 1.043 29 V CA -0.423 61.962 62.300 0.142 0.000 0.925 29 V CB 1.311 33.258 31.823 0.207 0.000 0.985 29 V HN 0.217 nan 8.190 nan 0.000 0.466 30 V N 6.742 126.718 119.914 0.105 0.000 2.364 30 V HA 0.359 4.479 4.120 -0.000 0.000 0.272 30 V C -0.093 176.015 176.094 0.024 0.000 1.036 30 V CA -0.445 61.892 62.300 0.062 0.000 0.880 30 V CB 1.231 33.081 31.823 0.044 0.000 0.991 30 V HN 0.584 nan 8.190 nan 0.000 0.460 31 L N 5.290 126.488 121.223 -0.042 0.000 2.334 31 L HA 0.714 5.053 4.340 -0.000 0.000 0.277 31 L C 0.362 177.170 176.870 -0.105 0.000 1.075 31 L CA 0.644 55.367 54.840 -0.196 0.000 0.804 31 L CB 1.788 43.714 42.059 -0.222 0.000 1.174 31 L HN 0.865 nan 8.230 nan 0.000 0.438 32 S N 0.433 116.074 115.700 -0.098 0.000 2.537 32 S HA 1.000 5.470 4.470 -0.000 0.000 0.270 32 S C -0.443 174.160 174.600 0.005 0.000 1.142 32 S CA -0.123 58.058 58.200 -0.031 0.000 0.870 32 S CB 2.079 65.284 63.200 0.008 0.000 1.112 32 S HN 1.114 nan 8.310 nan 0.000 0.466 33 G N 0.589 109.384 108.800 -0.009 0.000 2.367 33 G HA2 0.458 4.418 3.960 -0.000 0.000 0.272 33 G HA3 0.458 4.418 3.960 -0.000 0.000 0.272 33 G C -2.203 172.675 174.900 -0.037 0.000 1.271 33 G CA -0.504 44.598 45.100 0.002 0.000 0.893 33 G HN 0.914 nan 8.290 nan 0.000 0.485 34 Q N -0.814 118.960 119.800 -0.044 0.000 2.377 34 Q HA 0.708 5.048 4.340 -0.000 0.000 0.279 34 Q C -1.679 174.286 176.000 -0.057 0.000 1.049 34 Q CA -0.778 54.994 55.803 -0.051 0.000 0.825 34 Q CB 2.376 31.098 28.738 -0.027 0.000 1.401 34 Q HN 0.595 nan 8.270 nan 0.000 0.404 35 I N 2.154 122.682 120.570 -0.070 0.000 2.533 35 I HA 0.467 4.636 4.170 -0.000 0.000 0.290 35 I C -0.397 175.681 176.117 -0.063 0.000 1.056 35 I CA -0.724 60.536 61.300 -0.066 0.000 1.057 35 I CB 2.296 40.242 38.000 -0.089 0.000 1.240 35 I HN 0.704 nan 8.210 nan 0.000 0.423 36 T N 0.251 114.773 114.554 -0.052 0.000 2.930 36 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 36 T C 0.610 175.280 174.700 -0.051 0.000 1.052 36 T CA -0.071 62.002 62.100 -0.045 0.000 1.017 36 T CB 1.915 70.765 68.868 -0.030 0.000 1.137 36 T HN 1.112 nan 8.240 nan 0.000 0.511 37 G N 0.508 109.282 108.800 -0.043 0.000 2.141 37 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.231 37 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.231 37 G C -0.158 174.706 174.900 -0.060 0.000 0.984 37 G CA 0.001 45.076 45.100 -0.042 0.000 0.660 37 G HN 0.867 nan 8.290 nan 0.000 0.525 38 L N 1.650 122.824 121.223 -0.081 0.000 2.399 38 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 38 L C 1.582 178.454 176.870 0.003 0.000 1.114 38 L CA -0.309 54.453 54.840 -0.130 0.000 0.804 38 L CB 1.029 42.934 42.059 -0.257 0.000 1.146 38 L HN 0.357 nan 8.230 nan 0.000 0.451 39 T N -1.381 113.227 114.554 0.091 0.000 2.940 39 T HA 0.038 4.388 4.350 -0.000 0.000 0.309 39 T C 0.067 174.904 174.700 0.227 0.000 1.056 39 T CA -0.676 61.523 62.100 0.167 0.000 1.137 39 T CB 0.676 69.663 68.868 0.198 0.000 0.976 39 T HN 0.652 nan 8.240 nan 0.000 0.547 40 E N 1.310 121.576 120.200 0.111 0.000 2.452 40 E HA 0.393 4.743 4.350 -0.000 0.000 0.261 40 E C 0.863 177.493 176.600 0.051 0.000 0.987 40 E CA 0.769 57.214 56.400 0.075 0.000 0.926 40 E CB -0.528 29.193 29.700 0.035 0.000 0.934 40 E HN 1.153 nan 8.360 nan 0.000 0.452 41 G N 2.947 111.766 108.800 0.031 0.000 2.396 41 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 41 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 41 G C -1.095 173.759 174.900 -0.076 0.000 1.248 41 G CA -0.588 44.487 45.100 -0.043 0.000 1.033 41 G HN 0.597 nan 8.290 nan 0.000 0.502 42 Q N 0.295 119.989 119.800 -0.176 0.000 2.230 42 Q HA 0.603 4.943 4.340 -0.000 0.000 0.253 42 Q C -0.673 175.146 176.000 -0.303 0.000 0.919 42 Q CA -0.588 55.136 55.803 -0.131 0.000 0.908 42 Q CB 1.356 30.055 28.738 -0.065 0.000 1.245 42 Q HN 0.591 nan 8.270 nan 0.000 0.437 43 H N 0.344 119.425 119.070 0.020 0.000 2.679 43 H HA 0.272 4.828 4.556 -0.000 0.000 0.360 43 H C -0.066 175.313 175.328 0.084 0.000 1.105 43 H CA -0.804 55.283 56.048 0.065 0.000 1.196 43 H CB 1.734 31.536 29.762 0.068 0.000 1.636 43 H HN 0.875 nan 8.280 nan 0.000 0.531 44 G N 1.057 109.993 108.800 0.227 0.000 2.562 44 G HA2 0.133 4.093 3.960 -0.000 0.000 0.233 44 G HA3 0.133 4.093 3.960 -0.000 0.000 0.233 44 G C -0.974 173.962 174.900 0.060 0.000 1.266 44 G CA 0.260 45.414 45.100 0.091 0.000 0.852 44 G HN 0.405 nan 8.290 nan 0.000 0.581 45 F N 2.773 122.376 119.950 -0.579 0.000 3.051 45 F HA 0.351 4.878 4.527 -0.000 0.000 0.363 45 F C -0.742 174.815 175.800 -0.406 0.000 1.257 45 F CA -0.927 56.880 58.000 -0.321 0.000 1.126 45 F CB 0.911 39.842 39.000 -0.116 0.000 1.476 45 F HN 0.526 nan 8.300 nan 0.000 0.576 46 H N 3.953 122.984 119.070 -0.064 0.000 2.768 46 H HA 0.533 5.089 4.556 -0.000 0.000 0.371 46 H C -0.989 174.272 175.328 -0.111 0.000 1.151 46 H CA -0.986 54.953 56.048 -0.180 0.000 1.165 46 H CB 2.352 31.817 29.762 -0.494 0.000 1.722 46 H HN 0.171 nan 8.280 nan 0.000 0.543 47 V N 4.120 124.045 119.914 0.019 0.000 2.408 47 V HA 0.075 4.195 4.120 -0.000 0.000 0.267 47 V C 0.689 176.844 176.094 0.102 0.000 1.047 47 V CA -0.177 62.163 62.300 0.066 0.000 0.937 47 V CB -0.255 31.607 31.823 0.066 0.000 0.999 47 V HN 0.642 nan 8.190 nan 0.000 0.472 48 H N 3.070 122.169 119.070 0.049 0.000 2.499 48 H HA 0.206 4.762 4.556 -0.000 0.000 0.352 48 H C 0.719 176.016 175.328 -0.050 0.000 1.237 48 H CA -0.465 55.629 56.048 0.077 0.000 1.343 48 H CB 1.911 31.737 29.762 0.108 0.000 1.578 48 H HN 0.608 nan 8.280 nan 0.000 0.577 49 Q N 0.993 120.787 119.800 -0.010 0.000 2.079 49 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 49 Q C -0.430 175.281 176.000 -0.482 0.000 0.974 49 Q CA 1.416 57.027 55.803 -0.321 0.000 0.840 49 Q CB 0.305 28.715 28.738 -0.547 0.000 0.898 49 Q HN 0.421 nan 8.270 nan 0.000 0.430 50 Y N -1.390 118.911 120.300 0.002 0.000 2.420 50 Y HA 0.450 5.000 4.550 -0.000 0.000 0.334 50 Y C 0.763 176.632 175.900 -0.052 0.000 1.094 50 Y CA -0.928 57.149 58.100 -0.038 0.000 1.126 50 Y CB 1.605 40.056 38.460 -0.015 0.000 1.217 50 Y HN -0.022 nan 8.280 nan 0.000 0.462 51 G N 1.392 110.254 108.800 0.104 0.000 3.581 51 G HA2 0.088 4.048 3.960 -0.000 0.000 0.255 51 G HA3 0.088 4.048 3.960 -0.000 0.000 0.255 51 G C -0.752 174.167 174.900 0.031 0.000 1.121 51 G CA -0.131 44.985 45.100 0.026 0.000 1.739 51 G HN 0.489 nan 8.290 nan 0.000 0.646 52 D N 0.343 120.778 120.400 0.059 0.000 2.461 52 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 52 D C 0.110 176.416 176.300 0.010 0.000 1.094 52 D CA -0.716 53.296 54.000 0.020 0.000 0.868 52 D CB 0.727 41.527 40.800 0.001 0.000 1.062 52 D HN 0.009 nan 8.370 nan 0.000 0.530 53 N N 1.982 120.678 118.700 -0.008 0.000 2.328 53 N HA -0.006 4.734 4.740 -0.000 0.000 0.247 53 N C 1.364 176.864 175.510 -0.017 0.000 1.165 53 N CA 0.096 53.137 53.050 -0.015 0.000 0.873 53 N CB 0.724 39.199 38.487 -0.022 0.000 1.125 53 N HN 0.503 nan 8.380 nan 0.000 0.513 54 T N -1.622 112.922 114.554 -0.018 0.000 2.869 54 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 54 T C 0.932 175.622 174.700 -0.016 0.000 1.082 54 T CA 1.206 63.294 62.100 -0.019 0.000 1.123 54 T CB -0.057 68.796 68.868 -0.025 0.000 0.856 54 T HN 0.209 nan 8.240 nan 0.000 0.499 55 Q N 1.266 121.058 119.800 -0.014 0.000 2.263 55 Q HA 0.463 4.803 4.340 -0.000 0.000 0.337 55 Q C 1.148 177.139 176.000 -0.014 0.000 0.906 55 Q CA -0.188 55.608 55.803 -0.012 0.000 1.124 55 Q CB 0.746 29.479 28.738 -0.008 0.000 1.255 55 Q HN 0.641 nan 8.270 nan 0.000 0.435 56 G N 0.720 109.509 108.800 -0.018 0.000 2.578 56 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.275 56 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.275 56 G C 0.870 175.750 174.900 -0.032 0.000 1.271 56 G CA 0.054 45.139 45.100 -0.025 0.000 0.941 56 G HN 0.475 nan 8.290 nan 0.000 0.564 57 c N 0.025 118.596 118.600 -0.048 0.000 2.432 57 c HA 0.072 4.642 4.570 -0.000 0.000 0.280 57 c C 3.339 177.388 174.090 -0.068 0.000 1.353 57 c CA 2.440 58.721 56.329 -0.081 0.000 1.766 57 c CB -1.513 40.926 42.510 -0.117 0.000 1.924 57 c HN 1.140 nan 8.230 nan 0.000 0.509 58 T N 0.767 115.303 114.554 -0.030 0.000 2.881 58 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 58 T C 1.607 176.321 174.700 0.023 0.000 1.068 58 T CA 2.164 64.265 62.100 0.001 0.000 1.131 58 T CB -0.355 68.519 68.868 0.011 0.000 0.871 58 T HN 0.641 nan 8.240 nan 0.000 0.479 59 S N 0.537 116.247 115.700 0.016 0.000 2.603 59 S HA 0.422 4.892 4.470 -0.000 0.000 0.220 59 S C 2.162 176.818 174.600 0.093 0.000 0.967 59 S CA 0.395 58.618 58.200 0.039 0.000 0.920 59 S CB -0.317 62.888 63.200 0.009 0.000 0.773 59 S HN 0.669 nan 8.310 nan 0.000 0.529 60 A N 1.517 124.382 122.820 0.075 0.000 2.168 60 A HA 0.489 4.809 4.320 -0.000 0.000 0.215 60 A C 1.592 179.308 177.584 0.221 0.000 1.152 60 A CA 0.669 52.777 52.037 0.117 0.000 0.716 60 A CB -1.240 17.750 19.000 -0.016 0.000 0.794 60 A HN 1.270 nan 8.150 nan 0.000 0.465 61 G N -0.796 108.144 108.800 0.233 0.000 2.593 61 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.237 61 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.237 61 G C -2.602 172.441 174.900 0.239 0.000 1.312 61 G CA -0.201 45.042 45.100 0.237 0.000 0.896 61 G HN 0.502 nan 8.290 nan 0.000 0.574 62 P HA 0.317 nan 4.420 nan 0.000 0.279 62 P C 0.016 177.313 177.300 -0.006 0.000 1.276 62 P CA -0.465 62.645 63.100 0.017 0.000 0.801 62 P CB 0.198 31.830 31.700 -0.114 0.000 1.127 63 H N -0.945 117.922 119.070 -0.339 0.000 3.038 63 H HA -0.053 4.503 4.556 0.000 0.000 0.338 63 H C 0.050 175.242 175.328 -0.227 0.000 1.041 63 H CA -0.538 55.276 56.048 -0.391 0.000 1.394 63 H CB -0.081 29.518 29.762 -0.270 0.000 1.357 63 H HN 0.297 nan 8.280 nan 0.000 0.600 64 F N 3.469 123.328 119.950 -0.152 0.000 2.533 64 F HA 0.021 4.547 4.527 -0.001 0.000 0.378 64 F C 0.106 175.784 175.800 -0.203 0.000 1.070 64 F CA -0.616 57.269 58.000 -0.191 0.000 1.172 64 F CB -0.101 38.804 39.000 -0.157 0.000 1.085 64 F HN 0.460 nan 8.300 nan 0.000 0.552 65 N N 7.833 126.226 118.700 -0.511 0.000 2.687 65 N HA 0.339 5.079 4.740 -0.000 0.000 0.275 65 N C -2.139 173.070 175.510 -0.501 0.000 1.789 65 N CA -1.635 51.108 53.050 -0.512 0.000 0.806 65 N CB 0.520 38.734 38.487 -0.455 0.000 1.256 65 N HN 0.182 nan 8.380 nan 0.000 0.500 66 P HA -0.125 nan 4.420 nan 0.000 0.217 66 P C 0.327 177.347 177.300 -0.467 0.000 1.148 66 P CA 1.450 64.168 63.100 -0.636 0.000 0.828 66 P CB 0.141 31.263 31.700 -0.964 0.000 0.783 67 H N -2.232 116.737 119.070 -0.168 0.000 2.520 67 H HA 0.311 4.867 4.556 -0.000 0.000 0.284 67 H C 0.542 175.837 175.328 -0.055 0.000 1.037 67 H CA -0.034 55.966 56.048 -0.080 0.000 1.168 67 H CB -0.108 29.618 29.762 -0.059 0.000 1.497 67 H HN -0.043 nan 8.280 nan 0.000 0.547 68 S N 0.863 116.559 115.700 -0.008 0.000 3.587 68 S HA -0.166 4.304 4.470 -0.000 0.000 0.337 68 S C 0.758 175.389 174.600 0.052 0.000 1.119 68 S CA 0.647 58.848 58.200 0.002 0.000 0.976 68 S CB -0.859 62.346 63.200 0.008 0.000 0.922 68 S HN 0.479 nan 8.310 nan 0.000 0.503 69 K N 0.907 121.363 120.400 0.094 0.000 2.318 69 K HA 0.348 4.668 4.320 -0.000 0.000 0.243 69 K C 0.638 177.337 176.600 0.165 0.000 1.047 69 K CA -0.414 55.934 56.287 0.103 0.000 0.937 69 K CB 0.494 33.041 32.500 0.077 0.000 1.225 69 K HN 0.170 nan 8.250 nan 0.000 0.506 70 K N 0.934 121.366 120.400 0.053 0.000 2.087 70 K HA 0.093 4.413 4.320 -0.000 0.000 0.255 70 K C -0.200 176.183 176.600 -0.361 0.000 0.988 70 K CA -0.471 55.810 56.287 -0.010 0.000 0.915 70 K CB 0.636 33.124 32.500 -0.021 0.000 1.043 70 K HN 0.458 nan 8.250 nan 0.000 0.457 71 H N -0.236 118.427 119.070 -0.679 0.000 2.964 71 H HA 0.202 4.758 4.556 -0.000 0.000 0.328 71 H C -0.020 175.102 175.328 -0.344 0.000 1.030 71 H CA 1.118 56.668 56.048 -0.829 0.000 1.445 71 H CB 0.466 29.969 29.762 -0.432 0.000 1.449 71 H HN 0.686 nan 8.280 nan 0.000 0.581 72 G N 2.121 110.438 108.800 -0.806 0.000 2.721 72 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 72 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 72 G C -0.340 174.282 174.900 -0.463 0.000 1.383 72 G CA -0.545 44.278 45.100 -0.462 0.000 0.788 72 G HN 0.888 nan 8.290 nan 0.000 0.500 73 G N -0.911 107.761 108.800 -0.213 0.000 2.562 73 G HA2 0.503 4.463 3.960 -0.000 0.000 0.275 73 G HA3 0.503 4.463 3.960 -0.000 0.000 0.275 73 G C -1.261 173.586 174.900 -0.089 0.000 1.196 73 G CA -0.890 44.140 45.100 -0.117 0.000 0.908 73 G HN 0.314 nan 8.290 nan 0.000 0.524 74 P HA -0.068 nan 4.420 nan 0.000 0.218 74 P C 1.587 178.882 177.300 -0.007 0.000 1.148 74 P CA 1.760 64.857 63.100 -0.005 0.000 0.822 74 P CB 0.253 31.972 31.700 0.031 0.000 0.784 75 A N -1.439 121.374 122.820 -0.012 0.000 2.218 75 A HA 0.033 4.353 4.320 -0.000 0.000 0.209 75 A C 0.594 178.166 177.584 -0.019 0.000 1.168 75 A CA 0.287 52.319 52.037 -0.009 0.000 0.804 75 A CB -0.667 18.331 19.000 -0.004 0.000 0.834 75 A HN 0.076 nan 8.150 nan 0.000 0.482 76 D N -0.264 120.114 120.400 -0.038 0.000 2.313 76 D HA 0.134 4.774 4.640 -0.000 0.000 0.247 76 D C 0.966 177.242 176.300 -0.040 0.000 1.094 76 D CA -0.289 53.684 54.000 -0.046 0.000 0.925 76 D CB 0.786 41.541 40.800 -0.075 0.000 1.188 76 D HN 0.188 nan 8.370 nan 0.000 0.430 77 E N 0.640 120.820 120.200 -0.033 0.000 2.170 77 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 77 E C -0.082 176.496 176.600 -0.036 0.000 0.981 77 E CA 0.443 56.827 56.400 -0.026 0.000 0.830 77 E CB 0.314 30.000 29.700 -0.022 0.000 0.775 77 E HN 0.364 nan 8.360 nan 0.000 0.470 78 E N 1.328 121.499 120.200 -0.049 0.000 1.893 78 E HA 0.077 4.427 4.350 -0.000 0.000 0.269 78 E C -0.858 175.674 176.600 -0.113 0.000 1.129 78 E CA -0.164 56.199 56.400 -0.062 0.000 0.904 78 E CB -0.155 29.512 29.700 -0.056 0.000 1.077 78 E HN 0.099 nan 8.360 nan 0.000 0.407 79 R N 1.915 122.347 120.500 -0.113 0.000 2.710 79 R HA 0.436 4.776 4.340 -0.000 0.000 0.270 79 R C -0.766 175.467 176.300 -0.110 0.000 1.021 79 R CA -0.965 55.014 56.100 -0.202 0.000 0.889 79 R CB 0.644 30.846 30.300 -0.165 0.000 1.243 79 R HN 0.337 nan 8.270 nan 0.000 0.464 80 H N 0.036 119.049 119.070 -0.096 0.000 2.771 80 H HA 0.020 4.576 4.556 -0.000 0.000 0.364 80 H C 1.139 176.369 175.328 -0.163 0.000 1.133 80 H CA -0.501 55.479 56.048 -0.114 0.000 1.423 80 H CB 1.255 30.998 29.762 -0.031 0.000 1.425 80 H HN 0.273 nan 8.280 nan 0.000 0.606 81 V N 2.503 122.309 119.914 -0.181 0.000 2.469 81 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 81 V C 2.302 178.356 176.094 -0.066 0.000 1.064 81 V CA 2.265 64.406 62.300 -0.265 0.000 1.066 81 V CB -0.723 30.673 31.823 -0.711 0.000 0.667 81 V HN 1.068 nan 8.190 nan 0.000 0.461 82 G N -0.708 108.093 108.800 0.001 0.000 2.848 82 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.208 82 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.208 82 G C 0.258 175.185 174.900 0.045 0.000 1.152 82 G CA -0.051 45.096 45.100 0.078 0.000 0.789 82 G HN 0.461 nan 8.290 nan 0.000 0.531 83 D N 0.788 121.213 120.400 0.041 0.000 2.367 83 D HA 0.171 4.811 4.640 -0.000 0.000 0.255 83 D C 1.110 177.459 176.300 0.082 0.000 1.300 83 D CA 0.106 54.134 54.000 0.046 0.000 0.959 83 D CB 1.057 41.774 40.800 -0.139 0.000 1.064 83 D HN 0.146 nan 8.370 nan 0.000 0.509 84 L N 1.208 122.522 121.223 0.152 0.000 2.667 84 L HA 0.242 4.582 4.340 -0.000 0.000 0.232 84 L C 1.563 178.540 176.870 0.178 0.000 1.138 84 L CA -0.171 54.762 54.840 0.154 0.000 0.921 84 L CB -0.121 42.043 42.059 0.175 0.000 1.180 84 L HN 0.549 nan 8.230 nan 0.000 0.487 85 G N 0.853 109.755 108.800 0.170 0.000 2.509 85 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 85 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 85 G C -0.280 174.705 174.900 0.141 0.000 1.152 85 G CA -0.390 44.796 45.100 0.142 0.000 0.951 85 G HN 0.254 nan 8.290 nan 0.000 0.559 86 N N -0.837 117.919 118.700 0.093 0.000 2.402 86 N HA 0.681 5.421 4.740 -0.000 0.000 0.294 86 N C -1.106 174.389 175.510 -0.025 0.000 1.203 86 N CA -0.234 52.850 53.050 0.058 0.000 0.838 86 N CB 2.478 40.990 38.487 0.042 0.000 1.306 86 N HN 0.567 nan 8.380 nan 0.000 0.510 87 V N 0.340 120.214 119.914 -0.067 0.000 2.876 87 V HA 0.482 4.602 4.120 -0.000 0.000 0.312 87 V C -0.683 175.376 176.094 -0.057 0.000 1.085 87 V CA -0.345 61.838 62.300 -0.195 0.000 0.945 87 V CB 2.339 33.854 31.823 -0.514 0.000 1.017 87 V HN 0.664 nan 8.190 nan 0.000 0.428 88 T N 4.181 118.695 114.554 -0.067 0.000 2.815 88 T HA 0.667 5.017 4.350 -0.000 0.000 0.289 88 T C -0.262 174.438 174.700 -0.000 0.000 1.000 88 T CA -0.160 61.933 62.100 -0.011 0.000 0.958 88 T CB 1.314 70.166 68.868 -0.027 0.000 0.944 88 T HN 0.920 nan 8.240 nan 0.000 0.442 89 A N 3.505 126.360 122.820 0.059 0.000 2.309 89 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 89 A C 0.396 177.997 177.584 0.028 0.000 1.165 89 A CA -0.833 51.230 52.037 0.043 0.000 0.821 89 A CB 0.292 19.346 19.000 0.090 0.000 1.102 89 A HN 0.861 nan 8.150 nan 0.000 0.500 90 D N 1.333 121.738 120.400 0.008 0.000 2.398 90 D HA 0.100 4.740 4.640 -0.000 0.000 0.264 90 D C 1.112 177.419 176.300 0.012 0.000 1.263 90 D CA 0.005 54.008 54.000 0.006 0.000 1.037 90 D CB 0.317 41.115 40.800 -0.003 0.000 1.101 90 D HN 0.529 nan 8.370 nan 0.000 0.551 91 K N -1.092 119.312 120.400 0.007 0.000 2.147 91 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 91 K C 0.315 176.921 176.600 0.008 0.000 1.049 91 K CA 1.242 57.534 56.287 0.009 0.000 0.936 91 K CB -0.298 32.205 32.500 0.005 0.000 0.722 91 K HN 0.212 nan 8.250 nan 0.000 0.446 92 D N 0.451 120.854 120.400 0.004 0.000 2.328 92 D HA 0.080 4.720 4.640 -0.000 0.000 0.226 92 D C 0.868 177.168 176.300 0.000 0.000 1.066 92 D CA 0.820 54.821 54.000 0.002 0.000 0.861 92 D CB 0.535 41.334 40.800 -0.002 0.000 0.912 92 D HN 0.525 nan 8.370 nan 0.000 0.521 93 G N 0.104 108.907 108.800 0.006 0.000 2.148 93 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 93 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 93 G C 0.272 175.164 174.900 -0.015 0.000 0.981 93 G CA 0.244 45.345 45.100 0.003 0.000 0.670 93 G HN 0.302 nan 8.290 nan 0.000 0.528 94 V N 0.428 120.333 119.914 -0.014 0.000 2.439 94 V HA 0.762 4.882 4.120 -0.000 0.000 0.282 94 V C 0.581 176.656 176.094 -0.033 0.000 1.039 94 V CA -0.099 62.185 62.300 -0.027 0.000 0.913 94 V CB 1.673 33.483 31.823 -0.022 0.000 0.983 94 V HN 1.199 nan 8.190 nan 0.000 0.460 95 A N 3.541 126.328 122.820 -0.055 0.000 2.328 95 A HA 0.530 4.850 4.320 -0.000 0.000 0.318 95 A C -0.317 177.212 177.584 -0.092 0.000 1.347 95 A CA -0.680 51.312 52.037 -0.075 0.000 0.842 95 A CB 0.057 18.995 19.000 -0.103 0.000 1.148 95 A HN 0.769 nan 8.150 nan 0.000 0.499 96 D N 1.359 121.715 120.400 -0.073 0.000 2.424 96 D HA 0.310 4.950 4.640 -0.000 0.000 0.244 96 D C -0.121 176.113 176.300 -0.110 0.000 1.134 96 D CA 0.670 54.625 54.000 -0.074 0.000 0.881 96 D CB 1.582 42.353 40.800 -0.049 0.000 1.191 96 D HN 0.190 nan 8.370 nan 0.000 0.445 97 V N 1.439 121.280 119.914 -0.121 0.000 2.604 97 V HA 0.510 4.630 4.120 -0.000 0.000 0.305 97 V C 0.003 176.035 176.094 -0.103 0.000 1.043 97 V CA -0.524 61.676 62.300 -0.166 0.000 0.888 97 V CB 1.978 33.645 31.823 -0.261 0.000 0.995 97 V HN 0.531 nan 8.190 nan 0.000 0.429 98 S N 5.239 120.886 115.700 -0.088 0.000 2.614 98 S HA 0.709 5.179 4.470 -0.000 0.000 0.259 98 S C -1.271 173.311 174.600 -0.031 0.000 1.118 98 S CA -0.327 57.844 58.200 -0.049 0.000 1.065 98 S CB 0.320 63.499 63.200 -0.035 0.000 1.121 98 S HN 0.571 nan 8.310 nan 0.000 0.458 99 I N 2.976 123.538 120.570 -0.013 0.000 2.686 99 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 99 I C -0.487 175.651 176.117 0.034 0.000 1.114 99 I CA -0.632 60.679 61.300 0.019 0.000 1.038 99 I CB 2.411 40.443 38.000 0.053 0.000 1.238 99 I HN 0.527 nan 8.210 nan 0.000 0.420 100 E N 3.658 123.884 120.200 0.043 0.000 2.222 100 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 100 E C -1.872 174.768 176.600 0.067 0.000 0.884 100 E CA -0.524 55.907 56.400 0.053 0.000 0.764 100 E CB 2.349 32.072 29.700 0.040 0.000 1.169 100 E HN 0.573 nan 8.360 nan 0.000 0.413 101 D N 0.929 121.379 120.400 0.084 0.000 2.947 101 D HA 0.213 4.853 4.640 -0.000 0.000 0.224 101 D C -0.532 175.825 176.300 0.096 0.000 1.230 101 D CA -0.415 53.640 54.000 0.091 0.000 0.871 101 D CB 1.667 42.535 40.800 0.113 0.000 1.671 101 D HN 0.258 nan 8.370 nan 0.000 0.507 102 S N 0.849 116.600 115.700 0.086 0.000 2.559 102 S HA 0.140 4.610 4.470 -0.000 0.000 0.226 102 S C 1.141 175.806 174.600 0.109 0.000 1.000 102 S CA -0.228 58.022 58.200 0.084 0.000 0.948 102 S CB 0.517 63.753 63.200 0.059 0.000 0.870 102 S HN 0.290 nan 8.310 nan 0.000 0.497 103 V N 2.569 122.562 119.914 0.132 0.000 2.575 103 V HA 0.261 4.381 4.120 -0.000 0.000 0.242 103 V C 1.270 177.535 176.094 0.286 0.000 1.045 103 V CA 0.413 62.833 62.300 0.200 0.000 1.065 103 V CB -0.415 31.488 31.823 0.134 0.000 0.717 103 V HN 0.653 nan 8.190 nan 0.000 0.467 104 I N -1.174 119.516 120.570 0.199 0.000 3.004 104 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 104 I C 0.144 176.387 176.117 0.211 0.000 1.144 104 I CA 0.481 61.911 61.300 0.218 0.000 1.353 104 I CB 0.831 38.944 38.000 0.189 0.000 1.417 104 I HN 0.113 nan 8.210 nan 0.000 0.602 105 S N 2.318 118.136 115.700 0.198 0.000 2.607 105 S HA 0.552 5.022 4.470 -0.000 0.000 0.273 105 S C -0.066 174.580 174.600 0.077 0.000 1.148 105 S CA -0.889 57.392 58.200 0.135 0.000 0.833 105 S CB 1.639 64.916 63.200 0.127 0.000 1.130 105 S HN 0.691 nan 8.310 nan 0.000 0.470 106 L N 2.322 123.573 121.223 0.048 0.000 2.653 106 L HA 0.364 4.704 4.340 -0.000 0.000 0.231 106 L C 0.296 177.169 176.870 0.004 0.000 1.153 106 L CA -0.064 54.776 54.840 -0.001 0.000 0.933 106 L CB -0.144 41.918 42.059 0.004 0.000 1.175 106 L HN 0.667 nan 8.230 nan 0.000 0.473 107 S N -2.093 113.623 115.700 0.026 0.000 2.611 107 S HA 0.798 5.268 4.470 -0.000 0.000 0.268 107 S C -0.035 174.588 174.600 0.038 0.000 1.156 107 S CA -0.213 58.001 58.200 0.023 0.000 0.817 107 S CB 1.975 65.184 63.200 0.016 0.000 1.122 107 S HN 0.308 nan 8.310 nan 0.000 0.466 108 G N 1.488 110.308 108.800 0.033 0.000 2.539 108 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 108 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 108 G C 0.033 174.978 174.900 0.076 0.000 1.233 108 G CA 0.732 45.854 45.100 0.037 0.000 0.936 108 G HN 0.804 nan 8.290 nan 0.000 0.571 109 D N -0.144 120.300 120.400 0.074 0.000 2.144 109 D HA 0.005 4.645 4.640 -0.000 0.000 0.199 109 D C 1.806 178.327 176.300 0.369 0.000 0.984 109 D CA 1.576 55.675 54.000 0.166 0.000 0.834 109 D CB -0.222 40.650 40.800 0.121 0.000 0.955 109 D HN 0.633 nan 8.370 nan 0.000 0.465 110 H N -1.147 118.006 119.070 0.138 0.000 2.505 110 H HA 0.210 4.766 4.556 -0.000 0.000 0.289 110 H C 0.260 175.726 175.328 0.230 0.000 1.052 110 H CA -0.847 55.334 56.048 0.221 0.000 1.156 110 H CB 0.340 30.186 29.762 0.141 0.000 1.507 110 H HN 0.023 nan 8.280 nan 0.000 0.548 111 C N 2.631 122.069 119.300 0.229 0.000 2.523 111 C HA -0.029 4.431 4.460 -0.000 0.000 0.406 111 C C 2.026 176.978 174.990 -0.064 0.000 1.449 111 C CA -0.045 59.013 59.018 0.066 0.000 1.588 111 C CB -1.459 26.290 27.740 0.015 0.000 2.514 111 C HN 0.684 nan 8.230 nan 0.000 0.606 112 I N 5.070 125.570 120.570 -0.117 0.000 3.956 112 I HA 0.349 4.519 4.170 -0.000 0.000 0.333 112 I C 0.442 176.385 176.117 -0.290 0.000 1.302 112 I CA -0.119 61.028 61.300 -0.256 0.000 1.122 112 I CB -0.382 37.510 38.000 -0.181 0.000 1.013 112 I HN 0.440 nan 8.210 nan 0.000 0.405 113 I N 3.620 124.053 120.570 -0.229 0.000 2.533 113 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 113 I C 1.391 177.404 176.117 -0.173 0.000 1.109 113 I CA 1.085 62.262 61.300 -0.205 0.000 1.412 113 I CB 0.577 38.490 38.000 -0.144 0.000 1.396 113 I HN 0.574 nan 8.210 nan 0.000 0.543 114 G N 5.509 114.217 108.800 -0.153 0.000 2.157 114 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 114 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 114 G C 0.371 175.196 174.900 -0.124 0.000 0.979 114 G CA -0.292 44.740 45.100 -0.114 0.000 0.650 114 G HN 0.629 nan 8.290 nan 0.000 0.529 115 R N -0.706 119.687 120.500 -0.179 0.000 2.981 115 R HA 0.755 5.095 4.340 -0.000 0.000 0.228 115 R C -0.647 175.583 176.300 -0.115 0.000 1.421 115 R CA -0.392 55.600 56.100 -0.180 0.000 1.073 115 R CB 0.699 30.795 30.300 -0.339 0.000 1.568 115 R HN 0.117 nan 8.270 nan 0.000 0.514 116 T N 1.510 116.024 114.554 -0.067 0.000 2.824 116 T HA 0.330 4.680 4.350 -0.000 0.000 0.282 116 T C -1.006 173.693 174.700 -0.001 0.000 0.993 116 T CA -0.630 61.451 62.100 -0.030 0.000 0.967 116 T CB 1.384 70.241 68.868 -0.018 0.000 0.960 116 T HN 0.169 nan 8.240 nan 0.000 0.441 117 L N 4.612 125.823 121.223 -0.020 0.000 2.292 117 L HA 0.724 5.064 4.340 -0.000 0.000 0.284 117 L C -0.997 175.834 176.870 -0.065 0.000 1.065 117 L CA -0.204 54.606 54.840 -0.049 0.000 0.806 117 L CB 0.917 42.961 42.059 -0.026 0.000 1.175 117 L HN 0.453 nan 8.230 nan 0.000 0.431 118 V N 5.633 125.508 119.914 -0.065 0.000 2.588 118 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 118 V C -0.561 175.504 176.094 -0.048 0.000 1.042 118 V CA -0.793 61.441 62.300 -0.110 0.000 0.877 118 V CB 1.953 33.623 31.823 -0.256 0.000 0.996 118 V HN 0.579 nan 8.190 nan 0.000 0.425 119 V N 4.734 124.637 119.914 -0.018 0.000 2.532 119 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 119 V C -0.472 175.589 176.094 -0.055 0.000 1.041 119 V CA -0.145 62.219 62.300 0.108 0.000 0.926 119 V CB 1.473 33.383 31.823 0.146 0.000 0.992 119 V HN 0.904 nan 8.190 nan 0.000 0.457 120 H N 3.390 122.554 119.070 0.157 0.000 2.651 120 H HA 0.332 4.887 4.556 -0.000 0.000 0.353 120 H C 0.578 176.046 175.328 0.233 0.000 1.178 120 H CA -0.059 56.102 56.048 0.188 0.000 1.224 120 H CB 2.175 32.085 29.762 0.246 0.000 1.702 120 H HN 0.862 nan 8.280 nan 0.000 0.550 121 E N 1.460 121.864 120.200 0.340 0.000 2.051 121 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 121 E C -0.365 176.429 176.600 0.324 0.000 0.991 121 E CA 1.211 57.788 56.400 0.295 0.000 0.799 121 E CB 0.357 30.172 29.700 0.192 0.000 0.748 121 E HN 0.408 nan 8.360 nan 0.000 0.449 122 K N -0.322 120.216 120.400 0.230 0.000 2.221 122 K HA 0.517 4.837 4.320 -0.000 0.000 0.243 122 K C -0.807 175.834 176.600 0.068 0.000 0.968 122 K CA -0.551 55.789 56.287 0.089 0.000 0.846 122 K CB 1.818 34.359 32.500 0.069 0.000 1.141 122 K HN 0.089 nan 8.250 nan 0.000 0.434 123 A N 1.452 124.257 122.820 -0.025 0.000 2.531 123 A HA -0.041 4.279 4.320 -0.000 0.000 0.236 123 A C -0.174 177.452 177.584 0.070 0.000 1.062 123 A CA 0.153 52.193 52.037 0.005 0.000 0.760 123 A CB -0.049 18.934 19.000 -0.029 0.000 0.995 123 A HN 0.707 nan 8.150 nan 0.000 0.501 124 D N 1.166 121.639 120.400 0.122 0.000 2.348 124 D HA 0.158 4.797 4.640 -0.000 0.000 0.253 124 D C 0.488 176.873 176.300 0.142 0.000 1.161 124 D CA -0.088 54.023 54.000 0.184 0.000 0.876 124 D CB 0.956 41.955 40.800 0.331 0.000 1.160 124 D HN 0.525 nan 8.370 nan 0.000 0.459 125 D N 3.616 124.089 120.400 0.122 0.000 2.340 125 D HA -0.038 4.601 4.640 -0.000 0.000 0.220 125 D C 1.095 177.453 176.300 0.097 0.000 1.039 125 D CA -0.076 53.975 54.000 0.085 0.000 0.866 125 D CB -0.526 40.304 40.800 0.051 0.000 0.913 125 D HN 0.552 nan 8.370 nan 0.000 0.523 126 L N -1.284 120.036 121.223 0.162 0.000 4.089 126 L HA -0.191 4.149 4.340 -0.000 0.000 0.408 126 L C 1.273 178.175 176.870 0.053 0.000 1.184 126 L CA 0.096 54.986 54.840 0.084 0.000 0.947 126 L CB -2.172 39.906 42.059 0.032 0.000 2.066 126 L HN 0.401 nan 8.230 nan 0.000 0.851 127 G N -0.431 108.459 108.800 0.150 0.000 2.159 127 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 127 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 127 G C 0.536 175.460 174.900 0.040 0.000 0.977 127 G CA 0.629 45.784 45.100 0.092 0.000 0.652 127 G HN 0.530 nan 8.290 nan 0.000 0.531 128 K N 0.239 120.661 120.400 0.036 0.000 2.498 128 K HA 0.411 4.731 4.320 -0.000 0.000 0.207 128 K C 1.957 178.567 176.600 0.016 0.000 1.033 128 K CA 0.295 56.593 56.287 0.019 0.000 1.138 128 K CB 0.756 33.265 32.500 0.014 0.000 0.860 128 K HN 0.253 nan 8.250 nan 0.000 0.490 129 G N 0.437 109.248 108.800 0.019 0.000 2.880 129 G HA2 0.078 4.038 3.960 -0.000 0.000 0.209 129 G HA3 0.078 4.038 3.960 -0.000 0.000 0.209 129 G C 1.047 175.950 174.900 0.005 0.000 1.157 129 G CA 0.301 45.407 45.100 0.011 0.000 0.779 129 G HN 0.390 nan 8.290 nan 0.000 0.539 130 G N 0.217 109.020 108.800 0.005 0.000 2.155 130 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.257 130 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.257 130 G C 0.283 175.183 174.900 -0.001 0.000 0.983 130 G CA 0.635 45.736 45.100 0.002 0.000 0.676 130 G HN 1.006 nan 8.290 nan 0.000 0.528 131 N N -1.140 117.559 118.700 -0.003 0.000 2.545 131 N HA 0.500 5.240 4.740 -0.000 0.000 0.289 131 N C 0.767 176.272 175.510 -0.009 0.000 1.279 131 N CA -0.686 52.360 53.050 -0.006 0.000 0.824 131 N CB 0.743 39.226 38.487 -0.007 0.000 1.395 131 N HN -0.128 nan 8.380 nan 0.000 0.526 132 E N -0.053 120.140 120.200 -0.011 0.000 2.118 132 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 132 E C 0.881 177.466 176.600 -0.025 0.000 0.992 132 E CA 1.373 57.765 56.400 -0.014 0.000 0.804 132 E CB 0.086 29.778 29.700 -0.013 0.000 0.741 132 E HN 0.715 nan 8.360 nan 0.000 0.458 133 E N 0.240 120.420 120.200 -0.033 0.000 2.106 133 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 133 E C 2.021 178.571 176.600 -0.083 0.000 0.984 133 E CA 1.121 57.486 56.400 -0.059 0.000 0.806 133 E CB -0.383 29.285 29.700 -0.052 0.000 0.750 133 E HN 0.037 nan 8.360 nan 0.000 0.458 134 S N -1.127 114.543 115.700 -0.050 0.000 2.387 134 S HA -0.221 4.248 4.470 -0.000 0.000 0.230 134 S C 2.058 176.647 174.600 -0.018 0.000 1.035 134 S CA 1.960 60.139 58.200 -0.034 0.000 1.014 134 S CB -0.690 62.512 63.200 0.004 0.000 0.836 134 S HN 0.419 nan 8.310 nan 0.000 0.466 135 T N 0.593 115.141 114.554 -0.010 0.000 2.915 135 T HA 0.053 4.403 4.350 -0.000 0.000 0.269 135 T C 1.654 176.370 174.700 0.026 0.000 1.071 135 T CA 1.152 63.262 62.100 0.016 0.000 1.132 135 T CB -0.077 68.796 68.868 0.009 0.000 0.878 135 T HN 0.493 nan 8.240 nan 0.000 0.479 136 K N -0.783 119.589 120.400 -0.047 0.000 2.168 136 K HA 0.152 4.472 4.320 -0.000 0.000 0.201 136 K C 1.795 178.230 176.600 -0.275 0.000 1.049 136 K CA 0.796 57.046 56.287 -0.062 0.000 0.974 136 K CB 0.323 32.758 32.500 -0.108 0.000 0.792 136 K HN 0.003 nan 8.250 nan 0.000 0.463 137 T N -1.499 112.767 114.554 -0.481 0.000 3.080 137 T HA 0.152 4.501 4.350 -0.000 0.000 0.280 137 T C 0.617 174.893 174.700 -0.707 0.000 0.926 137 T CA 0.483 62.179 62.100 -0.674 0.000 0.883 137 T CB 0.935 69.575 68.868 -0.379 0.000 1.194 137 T HN 0.409 nan 8.240 nan 0.000 0.541 138 G N 2.686 111.091 108.800 -0.659 0.000 2.180 138 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.263 138 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.263 138 G C 0.433 175.282 174.900 -0.084 0.000 0.989 138 G CA 0.733 45.696 45.100 -0.228 0.000 0.692 138 G HN 0.640 nan 8.290 nan 0.000 0.526 139 N N -2.254 116.376 118.700 -0.116 0.000 2.708 139 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 139 N C 1.493 176.995 175.510 -0.012 0.000 1.123 139 N CA 1.402 54.423 53.050 -0.049 0.000 0.739 139 N CB -1.157 37.319 38.487 -0.018 0.000 1.113 139 N HN 1.431 nan 8.380 nan 0.000 0.561 140 A N 0.026 122.830 122.820 -0.027 0.000 2.209 140 A HA 0.430 4.750 4.320 -0.000 0.000 0.212 140 A C 1.778 179.430 177.584 0.113 0.000 1.158 140 A CA 1.540 53.599 52.037 0.038 0.000 0.742 140 A CB -0.536 18.476 19.000 0.019 0.000 0.790 140 A HN 1.061 nan 8.150 nan 0.000 0.472 141 G N -0.428 108.427 108.800 0.092 0.000 2.539 141 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.256 141 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.256 141 G C 0.407 175.476 174.900 0.282 0.000 1.233 141 G CA 0.502 45.693 45.100 0.152 0.000 0.936 141 G HN 1.799 nan 8.290 nan 0.000 0.571 142 S N 0.254 116.087 115.700 0.222 0.000 2.579 142 S HA 0.515 4.985 4.470 -0.000 0.000 0.275 142 S C 0.527 175.242 174.600 0.192 0.000 1.345 142 S CA 0.337 58.648 58.200 0.186 0.000 1.031 142 S CB 0.851 64.114 63.200 0.104 0.000 0.892 142 S HN 0.809 nan 8.310 nan 0.000 0.529 143 R N 1.881 122.412 120.500 0.052 0.000 2.248 143 R HA 0.267 4.607 4.340 -0.000 0.000 0.337 143 R C 0.017 176.252 176.300 -0.108 0.000 1.085 143 R CA -0.620 55.375 56.100 -0.175 0.000 0.934 143 R CB 0.220 30.396 30.300 -0.206 0.000 1.034 143 R HN 0.476 nan 8.270 nan 0.000 0.465 144 L N 2.069 123.228 121.223 -0.108 0.000 2.341 144 L HA 0.209 4.549 4.340 -0.000 0.000 0.214 144 L C 0.470 177.297 176.870 -0.072 0.000 1.115 144 L CA 0.968 55.772 54.840 -0.061 0.000 0.820 144 L CB -0.102 41.926 42.059 -0.051 0.000 0.944 144 L HN 0.839 nan 8.230 nan 0.000 0.452 145 A N -2.164 120.598 122.820 -0.097 0.000 2.586 145 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 145 A C -0.925 176.609 177.584 -0.083 0.000 1.040 145 A CA -0.466 51.527 52.037 -0.073 0.000 0.701 145 A CB 0.205 19.175 19.000 -0.049 0.000 1.277 145 A HN 0.160 nan 8.150 nan 0.000 0.413 146 c N -0.570 117.989 118.600 -0.067 0.000 3.336 146 c HA 1.084 5.654 4.570 -0.000 0.000 0.339 146 c C 0.171 174.238 174.090 -0.038 0.000 1.468 146 c CA -0.131 56.157 56.329 -0.068 0.000 1.287 146 c CB 1.199 43.642 42.510 -0.112 0.000 1.682 146 c HN 2.710 nan 8.230 nan 0.000 0.451 147 G N -0.324 108.457 108.800 -0.031 0.000 2.616 147 G HA2 0.586 4.546 3.960 -0.000 0.000 0.294 147 G HA3 0.586 4.546 3.960 -0.000 0.000 0.294 147 G C -1.676 173.211 174.900 -0.022 0.000 1.489 147 G CA -0.407 44.682 45.100 -0.018 0.000 0.836 147 G HN 1.310 nan 8.290 nan 0.000 0.527 148 V N 1.590 121.488 119.914 -0.026 0.000 2.530 148 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 148 V C 0.661 176.724 176.094 -0.052 0.000 1.048 148 V CA -0.282 61.993 62.300 -0.041 0.000 0.997 148 V CB 1.172 32.973 31.823 -0.037 0.000 0.987 148 V HN 0.549 nan 8.190 nan 0.000 0.477 149 I N 4.581 125.091 120.570 -0.100 0.000 2.436 149 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 149 I C 0.977 177.007 176.117 -0.146 0.000 1.083 149 I CA 0.682 61.883 61.300 -0.165 0.000 1.372 149 I CB 0.545 38.332 38.000 -0.355 0.000 1.408 149 I HN 0.758 nan 8.210 nan 0.000 0.516 150 G N 6.259 115.002 108.800 -0.094 0.000 2.537 150 G HA2 0.680 4.640 3.960 -0.000 0.000 0.308 150 G HA3 0.680 4.640 3.960 -0.000 0.000 0.308 150 G C -0.544 174.329 174.900 -0.046 0.000 1.237 150 G CA -0.874 44.188 45.100 -0.064 0.000 0.968 150 G HN 0.445 nan 8.290 nan 0.000 0.481 151 I N 1.192 121.743 120.570 -0.032 0.000 2.618 151 I HA 0.330 4.499 4.170 -0.000 0.000 0.284 151 I C 0.947 177.077 176.117 0.022 0.000 1.146 151 I CA 0.316 61.610 61.300 -0.010 0.000 1.425 151 I CB 0.983 38.976 38.000 -0.011 0.000 1.383 151 I HN 0.516 nan 8.210 nan 0.000 0.562 152 A N 6.401 129.249 122.820 0.046 0.000 2.346 152 A HA 0.533 4.853 4.320 -0.000 0.000 0.313 152 A C -0.406 177.211 177.584 0.055 0.000 1.140 152 A CA -0.579 51.500 52.037 0.071 0.000 0.826 152 A CB 1.353 20.432 19.000 0.131 0.000 1.332 152 A HN 0.704 nan 8.150 nan 0.000 0.457 153 Q N 0.000 119.831 119.800 0.051 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481