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 1ptz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLRGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -0.883 113.699 114.554 0.047 0.000 2.990 2 T HA 0.349 4.700 4.350 0.001 0.000 0.249 2 T C 0.320 175.081 174.700 0.102 0.000 1.039 2 T CA 1.277 63.419 62.100 0.070 0.000 1.036 2 T CB -0.399 68.508 68.868 0.064 0.000 0.994 2 T HN 0.564 nan 8.240 nan 0.000 0.489 3 K N 0.641 121.097 120.400 0.093 0.000 2.464 3 K HA 0.785 5.106 4.320 0.001 0.000 0.253 3 K C -1.416 175.238 176.600 0.090 0.000 0.933 3 K CA -0.868 55.492 56.287 0.123 0.000 0.801 3 K CB 2.439 35.012 32.500 0.122 0.000 1.271 3 K HN 0.143 nan 8.250 nan 0.000 0.430 4 A N 1.116 124.012 122.820 0.127 0.000 2.593 4 A HA 0.865 5.186 4.320 0.001 0.000 0.290 4 A C -1.740 175.957 177.584 0.188 0.000 1.126 4 A CA -0.748 51.347 52.037 0.096 0.000 0.695 4 A CB 2.058 21.039 19.000 -0.033 0.000 1.290 4 A HN 0.414 nan 8.150 nan 0.000 0.414 5 V N -0.893 119.111 119.914 0.150 0.000 3.120 5 V HA 0.827 4.948 4.120 0.001 0.000 0.303 5 V C -1.186 174.986 176.094 0.131 0.000 1.238 5 V CA 0.237 62.615 62.300 0.131 0.000 1.008 5 V CB 2.038 33.867 31.823 0.010 0.000 1.064 5 V HN 2.267 nan 8.190 nan 0.000 0.434 6 A N 4.745 127.644 122.820 0.133 0.000 2.353 6 A HA 0.784 5.105 4.320 0.001 0.000 0.299 6 A C -1.226 176.378 177.584 0.033 0.000 1.089 6 A CA -0.457 51.639 52.037 0.099 0.000 0.736 6 A CB 1.745 20.858 19.000 0.188 0.000 1.195 6 A HN 1.113 nan 8.150 nan 0.000 0.447 7 V N 4.433 124.355 119.914 0.012 0.000 2.348 7 V HA 0.230 4.351 4.120 0.001 0.000 0.270 7 V C 0.025 176.119 176.094 -0.000 0.000 1.037 7 V CA -0.093 62.206 62.300 -0.002 0.000 0.872 7 V CB 0.646 32.465 31.823 -0.007 0.000 1.002 7 V HN 0.736 nan 8.190 nan 0.000 0.464 8 L N 6.549 127.774 121.223 0.002 0.000 2.319 8 L HA 0.519 4.860 4.340 0.001 0.000 0.280 8 L C 0.220 177.084 176.870 -0.009 0.000 1.099 8 L CA 0.028 54.868 54.840 0.000 0.000 0.828 8 L CB 0.380 42.449 42.059 0.016 0.000 1.150 8 L HN 0.570 nan 8.230 nan 0.000 0.442 9 K N 2.213 122.604 120.400 -0.015 0.000 2.527 9 K HA 0.764 5.085 4.320 0.001 0.000 0.260 9 K C -0.331 176.255 176.600 -0.023 0.000 0.937 9 K CA -0.754 55.523 56.287 -0.016 0.000 0.826 9 K CB 2.710 35.202 32.500 -0.014 0.000 1.359 9 K HN 0.697 nan 8.250 nan 0.000 0.434 10 G N -0.016 108.772 108.800 -0.020 0.000 3.021 10 G HA2 0.181 4.141 3.960 0.001 0.000 0.290 10 G HA3 0.181 4.141 3.960 0.001 0.000 0.290 10 G C -0.606 174.284 174.900 -0.016 0.000 1.291 10 G CA -0.357 44.729 45.100 -0.023 0.000 0.834 10 G HN 0.488 nan 8.290 nan 0.000 0.564 11 D N -0.301 120.091 120.400 -0.013 0.000 2.348 11 D HA 0.162 4.803 4.640 0.001 0.000 0.211 11 D C 1.433 177.729 176.300 -0.006 0.000 0.998 11 D CA 0.848 54.843 54.000 -0.009 0.000 0.873 11 D CB 0.702 41.499 40.800 -0.006 0.000 0.925 11 D HN 0.387 nan 8.370 nan 0.000 0.524 12 G N 1.006 109.802 108.800 -0.006 0.000 2.890 12 G HA2 0.295 4.256 3.960 0.001 0.000 0.189 12 G HA3 0.295 4.256 3.960 0.001 0.000 0.189 12 G C -1.575 173.322 174.900 -0.005 0.000 1.342 12 G CA -0.475 44.623 45.100 -0.004 0.000 1.026 12 G HN -0.094 nan 8.290 nan 0.000 0.579 13 P HA 0.121 nan 4.420 nan 0.000 0.245 13 P C 0.227 177.523 177.300 -0.006 0.000 1.206 13 P CA 0.029 63.127 63.100 -0.005 0.000 0.781 13 P CB 0.268 31.966 31.700 -0.003 0.000 0.994 14 V N 2.954 122.863 119.914 -0.007 0.000 2.485 14 V HA 0.074 4.195 4.120 0.001 0.000 0.287 14 V C 0.569 176.657 176.094 -0.010 0.000 1.022 14 V CA 0.527 62.822 62.300 -0.009 0.000 1.067 14 V CB -0.235 31.582 31.823 -0.009 0.000 0.967 14 V HN 0.354 nan 8.190 nan 0.000 0.479 15 Q N 4.034 123.828 119.800 -0.011 0.000 2.522 15 Q HA 0.846 5.187 4.340 0.001 0.000 0.285 15 Q C -0.514 175.478 176.000 -0.013 0.000 0.982 15 Q CA -0.701 55.096 55.803 -0.011 0.000 0.805 15 Q CB 2.628 31.360 28.738 -0.010 0.000 1.457 15 Q HN 0.851 nan 8.270 nan 0.000 0.394 16 G N 0.158 108.950 108.800 -0.013 0.000 2.320 16 G HA2 0.489 4.449 3.960 0.001 0.000 0.296 16 G HA3 0.489 4.449 3.960 0.001 0.000 0.296 16 G C -2.164 172.721 174.900 -0.025 0.000 1.306 16 G CA -0.661 44.426 45.100 -0.021 0.000 0.836 16 G HN 0.424 nan 8.290 nan 0.000 0.517 17 I N 0.422 120.964 120.570 -0.047 0.000 2.533 17 I HA 0.590 4.761 4.170 0.001 0.000 0.290 17 I C -0.670 175.364 176.117 -0.138 0.000 1.056 17 I CA -0.880 60.378 61.300 -0.071 0.000 1.057 17 I CB 1.991 39.947 38.000 -0.073 0.000 1.240 17 I HN 0.365 nan 8.210 nan 0.000 0.423 18 I N 5.844 126.315 120.570 -0.164 0.000 2.436 18 I HA 0.397 4.567 4.170 0.001 0.000 0.289 18 I C -0.449 175.350 176.117 -0.530 0.000 1.010 18 I CA -0.662 60.439 61.300 -0.332 0.000 1.098 18 I CB 1.588 39.468 38.000 -0.200 0.000 1.266 18 I HN 0.504 nan 8.210 nan 0.000 0.434 19 N N 6.013 124.159 118.700 -0.924 0.000 2.456 19 N HA 0.575 5.316 4.740 0.001 0.000 0.296 19 N C -1.174 173.679 175.510 -1.095 0.000 1.102 19 N CA -0.248 52.164 53.050 -1.063 0.000 0.924 19 N CB 2.099 39.490 38.487 -1.827 0.000 1.186 19 N HN 0.245 nan 8.380 nan 0.000 0.492 20 F N 0.100 119.824 119.950 -0.376 0.000 2.551 20 F HA 0.355 4.882 4.527 0.001 0.000 0.316 20 F C 0.410 176.260 175.800 0.084 0.000 1.089 20 F CA -0.756 57.197 58.000 -0.078 0.000 0.915 20 F CB 2.173 41.151 39.000 -0.035 0.000 1.186 20 F HN 0.341 nan 8.300 nan 0.000 0.456 21 E N 2.508 122.959 120.200 0.418 0.000 2.278 21 E HA 0.278 4.629 4.350 0.001 0.000 0.272 21 E C -1.710 175.040 176.600 0.250 0.000 0.890 21 E CA -0.646 55.969 56.400 0.357 0.000 0.770 21 E CB 1.804 31.789 29.700 0.476 0.000 1.212 21 E HN 0.717 nan 8.360 nan 0.000 0.415 22 Q N 4.371 124.278 119.800 0.177 0.000 2.695 22 Q HA 0.215 4.556 4.340 0.001 0.000 0.246 22 Q C -0.507 175.550 176.000 0.095 0.000 0.961 22 Q CA -0.495 55.385 55.803 0.129 0.000 0.708 22 Q CB 0.815 29.622 28.738 0.113 0.000 1.282 22 Q HN 0.394 nan 8.270 nan 0.000 0.482 23 K N 0.893 121.342 120.400 0.082 0.000 2.283 23 K HA 0.007 4.328 4.320 0.001 0.000 0.202 23 K C -0.110 176.518 176.600 0.047 0.000 1.048 23 K CA 0.788 57.111 56.287 0.060 0.000 0.948 23 K CB 0.267 32.795 32.500 0.047 0.000 0.742 23 K HN 0.312 nan 8.250 nan 0.000 0.458 24 E N -0.733 119.495 120.200 0.048 0.000 2.266 24 E HA 0.252 4.603 4.350 0.001 0.000 0.268 24 E C -1.277 175.346 176.600 0.037 0.000 0.879 24 E CA -0.455 55.967 56.400 0.037 0.000 0.762 24 E CB 1.870 31.589 29.700 0.032 0.000 1.199 24 E HN -0.091 nan 8.360 nan 0.000 0.422 25 S N 3.014 118.731 115.700 0.028 0.000 2.596 25 S HA -0.047 4.424 4.470 0.001 0.000 0.298 25 S C 0.123 174.737 174.600 0.023 0.000 1.255 25 S CA 0.951 59.165 58.200 0.024 0.000 1.083 25 S CB -0.673 62.536 63.200 0.015 0.000 0.837 25 S HN 0.720 nan 8.310 nan 0.000 0.499 26 N N 2.018 120.735 118.700 0.028 0.000 2.693 26 N HA -0.171 4.570 4.740 0.001 0.000 0.249 26 N C 0.349 175.882 175.510 0.037 0.000 1.119 26 N CA 0.316 53.383 53.050 0.029 0.000 0.717 26 N CB -1.150 37.340 38.487 0.005 0.000 1.071 26 N HN 0.700 nan 8.380 nan 0.000 0.555 27 G N 0.543 109.370 108.800 0.046 0.000 2.568 27 G HA2 0.542 4.503 3.960 0.001 0.000 0.293 27 G HA3 0.542 4.503 3.960 0.001 0.000 0.293 27 G C -2.429 172.510 174.900 0.065 0.000 1.347 27 G CA -0.730 44.399 45.100 0.048 0.000 1.039 27 G HN -0.064 nan 8.290 nan 0.000 0.523 28 P HA 0.191 nan 4.420 nan 0.000 0.269 28 P C -0.657 176.708 177.300 0.107 0.000 1.209 28 P CA -0.055 63.094 63.100 0.082 0.000 0.776 28 P CB 1.314 33.054 31.700 0.067 0.000 0.876 29 V N 3.897 123.893 119.914 0.136 0.000 2.417 29 V HA 0.252 4.373 4.120 0.001 0.000 0.291 29 V C 0.641 176.861 176.094 0.210 0.000 1.024 29 V CA -0.634 61.779 62.300 0.188 0.000 0.861 29 V CB 1.447 33.405 31.823 0.226 0.000 0.985 29 V HN 0.429 nan 8.190 nan 0.000 0.436 30 K N 3.520 124.064 120.400 0.241 0.000 2.201 30 K HA 0.610 4.931 4.320 0.001 0.000 0.278 30 K C -1.034 175.770 176.600 0.341 0.000 1.027 30 K CA -0.431 56.016 56.287 0.266 0.000 0.909 30 K CB 2.076 34.720 32.500 0.240 0.000 1.062 30 K HN 0.444 nan 8.250 nan 0.000 0.465 31 V N 4.127 124.188 119.914 0.245 0.000 2.407 31 V HA 0.460 4.581 4.120 0.001 0.000 0.291 31 V C -0.915 175.257 176.094 0.129 0.000 1.018 31 V CA -0.901 61.401 62.300 0.002 0.000 0.842 31 V CB 0.494 32.308 31.823 -0.014 0.000 0.996 31 V HN 0.917 nan 8.190 nan 0.000 0.426 32 W N 3.759 124.947 121.300 -0.186 0.000 3.167 32 W HA 0.947 5.609 4.660 0.002 0.000 0.324 32 W C -0.140 176.301 176.519 -0.128 0.000 1.230 32 W CA -0.127 57.143 57.345 -0.126 0.000 1.184 32 W CB 1.414 30.826 29.460 -0.080 0.000 1.414 32 W HN 0.964 nan 8.180 nan 0.000 0.551 33 G N 0.954 109.714 108.800 -0.066 0.000 2.367 33 G HA2 0.552 4.513 3.960 0.001 0.000 0.272 33 G HA3 0.552 4.513 3.960 0.001 0.000 0.272 33 G C -1.218 173.650 174.900 -0.053 0.000 1.271 33 G CA -0.280 44.736 45.100 -0.140 0.000 0.893 33 G HN 1.577 nan 8.290 nan 0.000 0.485 34 S N -1.188 114.470 115.700 -0.069 0.000 2.541 34 S HA 0.813 5.284 4.470 0.001 0.000 0.271 34 S C -1.141 173.422 174.600 -0.061 0.000 1.133 34 S CA -0.776 57.389 58.200 -0.057 0.000 0.876 34 S CB 1.936 65.121 63.200 -0.025 0.000 1.105 34 S HN 0.977 nan 8.310 nan 0.000 0.470 35 I N 1.978 122.508 120.570 -0.066 0.000 2.533 35 I HA 0.510 4.681 4.170 0.001 0.000 0.290 35 I C -0.383 175.710 176.117 -0.040 0.000 1.056 35 I CA -0.751 60.519 61.300 -0.050 0.000 1.057 35 I CB 2.326 40.289 38.000 -0.062 0.000 1.240 35 I HN 0.878 nan 8.210 nan 0.000 0.423 36 K N 2.962 123.346 120.400 -0.026 0.000 2.352 36 K HA 0.845 5.165 4.320 0.001 0.000 0.240 36 K C 0.562 177.153 176.600 -0.015 0.000 1.017 36 K CA -0.437 55.838 56.287 -0.020 0.000 0.851 36 K CB 1.940 34.431 32.500 -0.016 0.000 1.261 36 K HN 0.728 nan 8.250 nan 0.000 0.451 37 G N 0.064 108.857 108.800 -0.012 0.000 2.143 37 G HA2 -0.217 3.744 3.960 0.001 0.000 0.249 37 G HA3 -0.217 3.744 3.960 0.001 0.000 0.249 37 G C -0.187 174.710 174.900 -0.006 0.000 0.981 37 G CA 0.307 45.403 45.100 -0.008 0.000 0.665 37 G HN 0.355 nan 8.290 nan 0.000 0.528 38 L N 0.188 121.405 121.223 -0.009 0.000 2.431 38 L HA 0.629 4.969 4.340 0.001 0.000 0.260 38 L C 0.879 177.747 176.870 -0.003 0.000 1.098 38 L CA -0.695 54.142 54.840 -0.005 0.000 0.800 38 L CB 1.114 43.165 42.059 -0.012 0.000 1.210 38 L HN 0.079 nan 8.230 nan 0.000 0.465 39 T N 0.415 114.970 114.554 0.003 0.000 2.799 39 T HA 0.100 4.451 4.350 0.001 0.000 0.286 39 T C -0.130 174.571 174.700 0.002 0.000 0.973 39 T CA -0.445 61.657 62.100 0.004 0.000 1.035 39 T CB 0.968 69.842 68.868 0.011 0.000 0.932 39 T HN 0.496 nan 8.240 nan 0.000 0.469 40 E N 1.805 122.005 120.200 -0.001 0.000 2.708 40 E HA 0.261 4.612 4.350 0.001 0.000 0.260 40 E C 0.607 177.207 176.600 0.000 0.000 0.937 40 E CA 0.657 57.055 56.400 -0.003 0.000 0.953 40 E CB -0.060 29.639 29.700 -0.003 0.000 0.915 40 E HN 0.943 nan 8.360 nan 0.000 0.487 41 G N 2.513 111.311 108.800 -0.003 0.000 2.343 41 G HA2 -0.103 3.857 3.960 0.001 0.000 0.465 41 G HA3 -0.103 3.857 3.960 0.001 0.000 0.465 41 G C -0.978 173.923 174.900 0.000 0.000 1.282 41 G CA -0.645 44.455 45.100 0.001 0.000 0.996 41 G HN 0.555 nan 8.290 nan 0.000 0.521 42 L N 0.762 121.991 121.223 0.009 0.000 2.380 42 L HA 0.603 4.944 4.340 0.001 0.000 0.273 42 L C 0.489 177.376 176.870 0.029 0.000 1.138 42 L CA -0.432 54.416 54.840 0.014 0.000 0.832 42 L CB 0.627 42.701 42.059 0.025 0.000 1.124 42 L HN 0.423 nan 8.230 nan 0.000 0.454 43 R N 2.275 122.793 120.500 0.029 0.000 2.538 43 R HA 0.357 4.698 4.340 0.001 0.000 0.292 43 R C -0.209 176.147 176.300 0.092 0.000 1.008 43 R CA -0.844 55.294 56.100 0.064 0.000 0.896 43 R CB 1.651 31.978 30.300 0.046 0.000 1.187 43 R HN 0.737 nan 8.270 nan 0.000 0.440 44 G N 1.559 110.444 108.800 0.141 0.000 2.391 44 G HA2 0.150 4.111 3.960 0.001 0.000 0.234 44 G HA3 0.150 4.111 3.960 0.001 0.000 0.234 44 G C -0.902 174.041 174.900 0.071 0.000 1.284 44 G CA 0.254 45.409 45.100 0.091 0.000 0.873 44 G HN 0.411 nan 8.290 nan 0.000 0.549 45 F N 2.566 122.227 119.950 -0.483 0.000 2.745 45 F HA 0.475 5.003 4.527 0.001 0.000 0.343 45 F C -0.443 175.096 175.800 -0.434 0.000 1.196 45 F CA -0.936 56.864 58.000 -0.332 0.000 1.021 45 F CB 1.039 39.968 39.000 -0.119 0.000 1.297 45 F HN 0.669 nan 8.300 nan 0.000 0.486 46 H N 2.353 121.373 119.070 -0.083 0.000 2.985 46 H HA 0.722 5.279 4.556 0.001 0.000 0.360 46 H C -1.367 173.891 175.328 -0.117 0.000 1.221 46 H CA -1.428 54.517 56.048 -0.172 0.000 1.121 46 H CB 1.915 31.447 29.762 -0.383 0.000 1.854 46 H HN 0.178 nan 8.280 nan 0.000 0.551 47 V N 2.349 122.289 119.914 0.044 0.000 2.370 47 V HA 0.148 4.268 4.120 0.001 0.000 0.279 47 V C 0.001 176.156 176.094 0.101 0.000 1.029 47 V CA -0.461 61.870 62.300 0.051 0.000 0.870 47 V CB 0.385 32.217 31.823 0.014 0.000 0.984 47 V HN 0.701 nan 8.190 nan 0.000 0.451 48 H N 2.644 121.711 119.070 -0.005 0.000 2.496 48 H HA 0.225 4.782 4.556 0.001 0.000 0.342 48 H C 0.885 176.148 175.328 -0.108 0.000 1.170 48 H CA -0.378 55.684 56.048 0.024 0.000 1.274 48 H CB 2.178 31.982 29.762 0.069 0.000 1.538 48 H HN 0.753 nan 8.280 nan 0.000 0.542 49 E N 1.857 121.991 120.200 -0.110 0.000 2.049 49 E HA -0.150 4.201 4.350 0.001 0.000 0.198 49 E C -0.439 175.814 176.600 -0.579 0.000 1.007 49 E CA 1.264 57.392 56.400 -0.453 0.000 0.809 49 E CB 0.205 29.436 29.700 -0.782 0.000 0.749 49 E HN 0.250 nan 8.360 nan 0.000 0.450 50 F N -0.775 119.177 119.950 0.004 0.000 2.443 50 F HA 0.419 4.947 4.527 0.001 0.000 0.335 50 F C 0.949 176.725 175.800 -0.040 0.000 1.104 50 F CA -0.684 57.298 58.000 -0.030 0.000 1.013 50 F CB 1.781 40.778 39.000 -0.006 0.000 1.136 50 F HN -0.116 nan 8.300 nan 0.000 0.470 51 G N 1.249 110.129 108.800 0.132 0.000 3.741 51 G HA2 0.100 4.061 3.960 0.001 0.000 0.263 51 G HA3 0.100 4.061 3.960 0.001 0.000 0.263 51 G C -0.802 174.130 174.900 0.052 0.000 1.175 51 G CA -0.160 44.965 45.100 0.043 0.000 1.642 51 G HN 0.499 nan 8.290 nan 0.000 0.644 52 D N 0.290 120.741 120.400 0.085 0.000 2.441 52 D HA 0.106 4.747 4.640 0.001 0.000 0.231 52 D C 0.150 176.462 176.300 0.021 0.000 1.073 52 D CA -0.508 53.514 54.000 0.036 0.000 0.850 52 D CB 0.560 41.369 40.800 0.014 0.000 1.062 52 D HN 0.245 nan 8.370 nan 0.000 0.524 53 N N 2.466 121.167 118.700 0.001 0.000 2.273 53 N HA -0.046 4.695 4.740 0.001 0.000 0.231 53 N C 1.050 176.553 175.510 -0.011 0.000 1.134 53 N CA 0.047 53.093 53.050 -0.006 0.000 0.856 53 N CB 0.519 39.000 38.487 -0.011 0.000 1.068 53 N HN 0.398 nan 8.380 nan 0.000 0.510 54 T N -2.706 111.840 114.554 -0.014 0.000 2.881 54 T HA -0.004 4.347 4.350 0.001 0.000 0.270 54 T C 1.108 175.800 174.700 -0.014 0.000 1.068 54 T CA 0.792 62.881 62.100 -0.018 0.000 1.131 54 T CB 0.026 68.878 68.868 -0.027 0.000 0.871 54 T HN 0.162 nan 8.240 nan 0.000 0.479 55 A N 0.453 123.267 122.820 -0.011 0.000 2.956 55 A HA 0.747 5.068 4.320 0.001 0.000 0.294 55 A C 1.149 178.730 177.584 -0.006 0.000 0.993 55 A CA -0.048 51.984 52.037 -0.007 0.000 1.032 55 A CB -0.663 18.334 19.000 -0.004 0.000 1.129 55 A HN 1.118 nan 8.150 nan 0.000 0.505 56 G N -0.603 108.191 108.800 -0.010 0.000 2.552 56 G HA2 -0.333 3.628 3.960 0.001 0.000 0.265 56 G HA3 -0.333 3.628 3.960 0.001 0.000 0.265 56 G C 1.025 175.912 174.900 -0.020 0.000 1.234 56 G CA 0.106 45.197 45.100 -0.015 0.000 0.944 56 G HN 0.903 nan 8.290 nan 0.000 0.568 57 c N 1.086 119.665 118.600 -0.034 0.000 2.481 57 c HA 0.167 4.737 4.570 0.001 0.000 0.275 57 c C 3.205 177.270 174.090 -0.041 0.000 1.419 57 c CA 2.121 58.414 56.329 -0.060 0.000 1.773 57 c CB -1.754 40.695 42.510 -0.102 0.000 1.862 57 c HN 1.112 nan 8.230 nan 0.000 0.530 58 T N 0.261 114.811 114.554 -0.008 0.000 2.821 58 T HA -0.134 4.217 4.350 0.001 0.000 0.267 58 T C 1.680 176.411 174.700 0.052 0.000 1.046 58 T CA 1.889 64.003 62.100 0.024 0.000 1.139 58 T CB -0.644 68.240 68.868 0.026 0.000 0.871 58 T HN 0.598 nan 8.240 nan 0.000 0.454 59 S N 1.647 117.371 115.700 0.040 0.000 2.595 59 S HA 0.330 4.801 4.470 0.001 0.000 0.235 59 S C 2.155 176.834 174.600 0.132 0.000 0.974 59 S CA 0.379 58.613 58.200 0.058 0.000 0.942 59 S CB -0.605 62.605 63.200 0.015 0.000 0.766 59 S HN 0.731 nan 8.310 nan 0.000 0.536 60 A N 1.464 124.358 122.820 0.125 0.000 2.119 60 A HA 0.487 4.808 4.320 0.001 0.000 0.217 60 A C 1.612 179.383 177.584 0.312 0.000 1.153 60 A CA 0.711 52.858 52.037 0.183 0.000 0.692 60 A CB -1.258 17.769 19.000 0.044 0.000 0.799 60 A HN 1.392 nan 8.150 nan 0.000 0.458 61 G N -0.747 108.236 108.800 0.305 0.000 2.593 61 G HA2 -0.176 3.785 3.960 0.001 0.000 0.237 61 G HA3 -0.176 3.785 3.960 0.001 0.000 0.237 61 G C -2.424 172.661 174.900 0.308 0.000 1.312 61 G CA -0.176 45.114 45.100 0.316 0.000 0.896 61 G HN 0.525 nan 8.290 nan 0.000 0.574 62 P HA 0.269 nan 4.420 nan 0.000 0.279 62 P C -0.150 177.054 177.300 -0.160 0.000 1.282 62 P CA -0.386 62.695 63.100 -0.031 0.000 0.788 62 P CB 0.336 31.955 31.700 -0.134 0.000 1.139 63 H N -0.942 117.830 119.070 -0.498 0.000 2.815 63 H HA 0.057 4.614 4.556 0.002 0.000 0.350 63 H C 0.130 175.269 175.328 -0.314 0.000 1.080 63 H CA -0.559 55.173 56.048 -0.526 0.000 1.433 63 H CB 0.029 29.549 29.762 -0.403 0.000 1.432 63 H HN 0.359 nan 8.280 nan 0.000 0.592 64 F N 3.281 123.102 119.950 -0.215 0.000 2.571 64 F HA -0.098 4.430 4.527 0.001 0.000 0.390 64 F C 0.349 176.022 175.800 -0.212 0.000 1.043 64 F CA -0.086 57.783 58.000 -0.219 0.000 1.164 64 F CB 0.146 39.045 39.000 -0.168 0.000 1.049 64 F HN 0.559 nan 8.300 nan 0.000 0.552 65 N N 8.203 126.643 118.700 -0.433 0.000 2.711 65 N HA 0.254 4.995 4.740 0.001 0.000 0.263 65 N C -2.055 173.203 175.510 -0.421 0.000 1.667 65 N CA -1.505 51.267 53.050 -0.463 0.000 0.785 65 N CB 0.587 38.815 38.487 -0.431 0.000 1.231 65 N HN 0.251 nan 8.380 nan 0.000 0.503 66 P HA -0.053 nan 4.420 nan 0.000 0.226 66 P C 0.700 177.882 177.300 -0.196 0.000 1.153 66 P CA 0.718 63.610 63.100 -0.347 0.000 0.777 66 P CB 0.566 32.027 31.700 -0.398 0.000 0.794 67 L N -0.945 120.143 121.223 -0.226 0.000 2.607 67 L HA 0.155 4.496 4.340 0.001 0.000 0.228 67 L C 0.432 177.259 176.870 -0.071 0.000 1.123 67 L CA -0.063 54.713 54.840 -0.107 0.000 0.890 67 L CB -0.509 41.489 42.059 -0.102 0.000 1.103 67 L HN -0.169 nan 8.230 nan 0.000 0.468 68 S N 0.949 116.600 115.700 -0.082 0.000 3.628 68 S HA -0.179 4.291 4.470 0.001 0.000 0.373 68 S C 0.422 175.020 174.600 -0.004 0.000 0.968 68 S CA 0.706 58.882 58.200 -0.041 0.000 1.215 68 S CB -1.030 62.151 63.200 -0.031 0.000 0.912 68 S HN 0.490 nan 8.310 nan 0.000 0.495 69 R N 0.228 120.748 120.500 0.033 0.000 2.893 69 R HA 0.554 4.895 4.340 0.001 0.000 0.245 69 R C -0.035 176.313 176.300 0.080 0.000 1.192 69 R CA -1.137 54.980 56.100 0.028 0.000 1.077 69 R CB 0.508 30.796 30.300 -0.020 0.000 1.253 69 R HN -0.031 nan 8.270 nan 0.000 0.505 70 K N 0.886 121.262 120.400 -0.039 0.000 2.107 70 K HA 0.131 4.452 4.320 0.001 0.000 0.251 70 K C -0.190 176.125 176.600 -0.475 0.000 1.012 70 K CA -0.418 55.812 56.287 -0.096 0.000 0.920 70 K CB 0.384 32.843 32.500 -0.068 0.000 1.033 70 K HN 0.498 nan 8.250 nan 0.000 0.478 71 H N -0.867 117.822 119.070 -0.636 0.000 2.815 71 H HA 0.391 4.948 4.556 0.002 0.000 0.350 71 H C 0.238 175.352 175.328 -0.357 0.000 1.080 71 H CA 1.145 56.725 56.048 -0.781 0.000 1.433 71 H CB 0.469 30.037 29.762 -0.322 0.000 1.432 71 H HN 0.672 nan 8.280 nan 0.000 0.592 72 G N 1.698 109.929 108.800 -0.949 0.000 2.682 72 G HA2 0.488 4.449 3.960 0.001 0.000 0.303 72 G HA3 0.488 4.449 3.960 0.001 0.000 0.303 72 G C -0.518 174.084 174.900 -0.497 0.000 1.341 72 G CA -0.515 44.265 45.100 -0.534 0.000 0.784 72 G HN 0.885 nan 8.290 nan 0.000 0.497 73 G N -0.680 107.987 108.800 -0.222 0.000 2.477 73 G HA2 0.573 4.534 3.960 0.001 0.000 0.304 73 G HA3 0.573 4.534 3.960 0.001 0.000 0.304 73 G C -0.873 173.981 174.900 -0.077 0.000 1.175 73 G CA -0.915 44.121 45.100 -0.105 0.000 0.907 73 G HN 0.353 nan 8.290 nan 0.000 0.509 74 P HA -0.078 nan 4.420 nan 0.000 0.219 74 P C 1.007 178.308 177.300 0.001 0.000 1.146 74 P CA 1.038 64.143 63.100 0.009 0.000 0.808 74 P CB 0.353 32.086 31.700 0.056 0.000 0.779 75 K N -0.451 119.947 120.400 -0.003 0.000 2.418 75 K HA 0.055 4.376 4.320 0.001 0.000 0.195 75 K C 0.435 177.024 176.600 -0.018 0.000 1.035 75 K CA 0.326 56.611 56.287 -0.003 0.000 1.003 75 K CB -0.437 32.065 32.500 0.002 0.000 0.793 75 K HN 0.209 nan 8.250 nan 0.000 0.494 76 D N 0.173 120.550 120.400 -0.039 0.000 2.304 76 D HA -0.019 4.622 4.640 0.001 0.000 0.247 76 D C 1.036 177.305 176.300 -0.051 0.000 1.089 76 D CA -0.047 53.922 54.000 -0.051 0.000 0.910 76 D CB 1.524 42.275 40.800 -0.082 0.000 1.199 76 D HN -0.061 nan 8.370 nan 0.000 0.426 77 E N 0.841 121.015 120.200 -0.043 0.000 2.112 77 E HA -0.151 4.200 4.350 0.001 0.000 0.190 77 E C 0.135 176.702 176.600 -0.056 0.000 0.979 77 E CA 0.724 57.101 56.400 -0.038 0.000 0.814 77 E CB 0.147 29.832 29.700 -0.025 0.000 0.762 77 E HN 0.315 nan 8.360 nan 0.000 0.460 78 E N 1.125 121.283 120.200 -0.070 0.000 1.941 78 E HA 0.173 4.523 4.350 0.001 0.000 0.275 78 E C -0.795 175.715 176.600 -0.150 0.000 1.113 78 E CA -0.227 56.118 56.400 -0.091 0.000 0.878 78 E CB -0.134 29.518 29.700 -0.080 0.000 1.070 78 E HN 0.253 nan 8.360 nan 0.000 0.399 79 R N 1.808 122.209 120.500 -0.164 0.000 2.733 79 R HA 0.453 4.793 4.340 0.001 0.000 0.272 79 R C -0.872 175.321 176.300 -0.178 0.000 1.029 79 R CA -0.957 54.992 56.100 -0.252 0.000 0.888 79 R CB 0.701 30.887 30.300 -0.190 0.000 1.251 79 R HN 0.339 nan 8.270 nan 0.000 0.464 80 H N -0.360 118.636 119.070 -0.123 0.000 2.551 80 H HA 0.150 4.707 4.556 0.001 0.000 0.358 80 H C 1.012 176.240 175.328 -0.167 0.000 1.151 80 H CA -0.765 55.204 56.048 -0.133 0.000 1.374 80 H CB 1.857 31.599 29.762 -0.033 0.000 1.473 80 H HN 0.267 nan 8.280 nan 0.000 0.574 81 V N 2.319 122.134 119.914 -0.164 0.000 2.469 81 V HA -0.205 3.916 4.120 0.001 0.000 0.251 81 V C 2.208 178.291 176.094 -0.018 0.000 1.064 81 V CA 2.344 64.514 62.300 -0.217 0.000 1.066 81 V CB -0.634 30.843 31.823 -0.577 0.000 0.667 81 V HN 1.064 nan 8.190 nan 0.000 0.461 82 G N -0.801 108.027 108.800 0.047 0.000 2.920 82 G HA2 -0.052 3.909 3.960 0.001 0.000 0.208 82 G HA3 -0.052 3.909 3.960 0.001 0.000 0.208 82 G C 0.139 175.079 174.900 0.067 0.000 1.159 82 G CA -0.143 45.015 45.100 0.097 0.000 0.784 82 G HN 0.446 nan 8.290 nan 0.000 0.535 83 D N 0.916 121.360 120.400 0.074 0.000 2.383 83 D HA 0.177 4.818 4.640 0.001 0.000 0.245 83 D C 0.935 177.312 176.300 0.128 0.000 1.263 83 D CA 0.070 54.130 54.000 0.101 0.000 0.936 83 D CB 1.218 41.985 40.800 -0.054 0.000 1.053 83 D HN 0.127 nan 8.370 nan 0.000 0.507 84 L N 1.510 122.854 121.223 0.201 0.000 2.872 84 L HA 0.230 4.571 4.340 0.001 0.000 0.245 84 L C 1.628 178.643 176.870 0.241 0.000 1.211 84 L CA -0.351 54.609 54.840 0.200 0.000 1.013 84 L CB -0.163 42.017 42.059 0.202 0.000 1.326 84 L HN 0.535 nan 8.230 nan 0.000 0.525 85 G N 1.286 110.226 108.800 0.233 0.000 2.561 85 G HA2 -0.290 3.671 3.960 0.001 0.000 0.289 85 G HA3 -0.290 3.671 3.960 0.001 0.000 0.289 85 G C -0.003 175.007 174.900 0.183 0.000 1.169 85 G CA -0.060 45.159 45.100 0.198 0.000 0.980 85 G HN 0.376 nan 8.290 nan 0.000 0.550 86 N N -0.041 118.733 118.700 0.125 0.000 2.265 86 N HA 0.617 5.358 4.740 0.001 0.000 0.300 86 N C -0.060 175.440 175.510 -0.017 0.000 1.148 86 N CA 0.220 53.313 53.050 0.072 0.000 0.772 86 N CB 2.408 40.929 38.487 0.057 0.000 1.434 86 N HN 1.185 nan 8.380 nan 0.000 0.481 87 V N -1.719 118.131 119.914 -0.106 0.000 2.994 87 V HA 0.742 4.863 4.120 0.001 0.000 0.318 87 V C 0.006 176.031 176.094 -0.115 0.000 1.085 87 V CA -0.474 61.694 62.300 -0.219 0.000 0.998 87 V CB 1.659 33.205 31.823 -0.462 0.000 1.063 87 V HN 0.575 nan 8.190 nan 0.000 0.447 88 T N 2.558 117.049 114.554 -0.105 0.000 2.791 88 T HA 0.740 5.091 4.350 0.001 0.000 0.288 88 T C 0.020 174.685 174.700 -0.060 0.000 0.999 88 T CA 0.098 62.161 62.100 -0.061 0.000 0.952 88 T CB 1.100 69.944 68.868 -0.041 0.000 0.938 88 T HN 1.298 nan 8.240 nan 0.000 0.444 89 A N 3.629 126.422 122.820 -0.045 0.000 2.363 89 A HA 0.579 4.900 4.320 0.001 0.000 0.270 89 A C 0.471 178.040 177.584 -0.026 0.000 1.121 89 A CA -0.797 51.217 52.037 -0.038 0.000 0.800 89 A CB 0.139 19.122 19.000 -0.028 0.000 1.052 89 A HN 0.863 nan 8.150 nan 0.000 0.493 90 D N 1.404 121.790 120.400 -0.024 0.000 2.447 90 D HA 0.089 4.730 4.640 0.001 0.000 0.265 90 D C 1.089 177.381 176.300 -0.012 0.000 1.250 90 D CA -0.162 53.828 54.000 -0.017 0.000 1.046 90 D CB 0.364 41.154 40.800 -0.017 0.000 1.095 90 D HN 0.541 nan 8.370 nan 0.000 0.555 91 K N -1.145 119.249 120.400 -0.009 0.000 2.442 91 K HA -0.112 4.208 4.320 0.001 0.000 0.198 91 K C -0.051 176.545 176.600 -0.006 0.000 1.042 91 K CA 0.983 57.266 56.287 -0.006 0.000 0.958 91 K CB -0.160 32.337 32.500 -0.005 0.000 0.766 91 K HN 0.181 nan 8.250 nan 0.000 0.474 92 D N 0.535 120.930 120.400 -0.008 0.000 2.349 92 D HA 0.089 4.730 4.640 0.001 0.000 0.214 92 D C 0.864 177.158 176.300 -0.009 0.000 1.063 92 D CA 0.764 54.759 54.000 -0.008 0.000 0.847 92 D CB 0.752 41.547 40.800 -0.008 0.000 0.933 92 D HN 0.484 nan 8.370 nan 0.000 0.513 93 G N 0.284 109.077 108.800 -0.011 0.000 2.143 93 G HA2 -0.261 3.700 3.960 0.001 0.000 0.249 93 G HA3 -0.261 3.700 3.960 0.001 0.000 0.249 93 G C 0.212 175.100 174.900 -0.019 0.000 0.981 93 G CA 0.231 45.324 45.100 -0.013 0.000 0.665 93 G HN 0.283 nan 8.290 nan 0.000 0.528 94 V N 0.525 120.426 119.914 -0.022 0.000 2.398 94 V HA 0.787 4.908 4.120 0.001 0.000 0.286 94 V C 0.517 176.587 176.094 -0.041 0.000 1.026 94 V CA -0.185 62.097 62.300 -0.029 0.000 0.868 94 V CB 1.721 33.531 31.823 -0.022 0.000 0.982 94 V HN 1.155 nan 8.190 nan 0.000 0.443 95 A N 3.625 126.410 122.820 -0.060 0.000 2.277 95 A HA 0.535 4.856 4.320 0.001 0.000 0.318 95 A C -0.334 177.193 177.584 -0.094 0.000 1.339 95 A CA -0.612 51.373 52.037 -0.087 0.000 0.875 95 A CB 0.131 19.056 19.000 -0.126 0.000 1.158 95 A HN 0.782 nan 8.150 nan 0.000 0.514 96 D N 2.580 122.938 120.400 -0.070 0.000 2.339 96 D HA 0.289 4.930 4.640 0.001 0.000 0.241 96 D C -0.230 176.027 176.300 -0.071 0.000 1.183 96 D CA 0.297 54.267 54.000 -0.050 0.000 0.859 96 D CB 1.737 42.525 40.800 -0.020 0.000 1.067 96 D HN 0.221 nan 8.370 nan 0.000 0.484 97 V N 1.993 121.853 119.914 -0.090 0.000 2.465 97 V HA 0.309 4.429 4.120 0.001 0.000 0.279 97 V C 0.536 176.635 176.094 0.007 0.000 1.045 97 V CA -0.234 61.994 62.300 -0.120 0.000 0.938 97 V CB 1.547 33.214 31.823 -0.259 0.000 0.986 97 V HN 0.473 nan 8.190 nan 0.000 0.467 98 S N 5.757 121.465 115.700 0.013 0.000 2.461 98 S HA 0.628 5.099 4.470 0.001 0.000 0.216 98 S C -0.947 173.688 174.600 0.058 0.000 1.201 98 S CA -0.413 57.831 58.200 0.072 0.000 1.171 98 S CB -0.001 63.222 63.200 0.039 0.000 1.169 98 S HN 0.551 nan 8.310 nan 0.000 0.456 99 I N 2.489 123.115 120.570 0.094 0.000 2.846 99 I HA 0.589 4.760 4.170 0.001 0.000 0.307 99 I C -0.293 175.897 176.117 0.121 0.000 1.053 99 I CA -0.830 60.531 61.300 0.102 0.000 1.050 99 I CB 2.338 40.422 38.000 0.140 0.000 1.239 99 I HN 0.502 nan 8.210 nan 0.000 0.439 100 E N 2.853 123.116 120.200 0.106 0.000 2.263 100 E HA 0.436 4.787 4.350 0.001 0.000 0.268 100 E C -1.916 174.748 176.600 0.106 0.000 0.884 100 E CA -0.487 55.977 56.400 0.107 0.000 0.766 100 E CB 2.065 31.810 29.700 0.075 0.000 1.196 100 E HN 0.585 nan 8.360 nan 0.000 0.416 101 D N 1.660 122.134 120.400 0.123 0.000 2.934 101 D HA 0.339 4.980 4.640 0.001 0.000 0.230 101 D C -0.590 175.775 176.300 0.108 0.000 1.204 101 D CA -0.459 53.609 54.000 0.113 0.000 0.873 101 D CB 1.918 42.798 40.800 0.134 0.000 1.645 101 D HN 0.242 nan 8.370 nan 0.000 0.502 102 S N 1.186 116.938 115.700 0.087 0.000 2.539 102 S HA 0.088 4.559 4.470 0.001 0.000 0.221 102 S C 1.344 175.998 174.600 0.090 0.000 0.987 102 S CA -0.263 57.986 58.200 0.082 0.000 0.929 102 S CB 0.610 63.847 63.200 0.062 0.000 0.832 102 S HN 0.395 nan 8.310 nan 0.000 0.492 103 V N 2.355 122.323 119.914 0.091 0.000 2.500 103 V HA 0.174 4.294 4.120 0.001 0.000 0.243 103 V C 1.093 177.267 176.094 0.132 0.000 1.039 103 V CA 0.546 62.905 62.300 0.098 0.000 1.053 103 V CB -0.358 31.492 31.823 0.046 0.000 0.695 103 V HN 0.551 nan 8.190 nan 0.000 0.463 104 I N -1.230 119.415 120.570 0.124 0.000 3.004 104 I HA 0.504 4.675 4.170 0.001 0.000 0.287 104 I C 0.128 176.335 176.117 0.150 0.000 1.144 104 I CA 0.447 61.837 61.300 0.149 0.000 1.353 104 I CB 0.890 38.974 38.000 0.140 0.000 1.417 104 I HN 0.117 nan 8.210 nan 0.000 0.602 105 S N 2.523 118.307 115.700 0.141 0.000 2.607 105 S HA 0.542 5.013 4.470 0.001 0.000 0.273 105 S C -0.149 174.477 174.600 0.043 0.000 1.148 105 S CA -0.878 57.384 58.200 0.103 0.000 0.833 105 S CB 1.646 64.916 63.200 0.116 0.000 1.130 105 S HN 0.706 nan 8.310 nan 0.000 0.470 106 L N 2.423 123.661 121.223 0.026 0.000 2.700 106 L HA 0.372 4.713 4.340 0.001 0.000 0.234 106 L C 0.255 177.120 176.870 -0.008 0.000 1.156 106 L CA -0.031 54.797 54.840 -0.020 0.000 0.946 106 L CB -0.017 42.042 42.059 -0.001 0.000 1.216 106 L HN 0.718 nan 8.230 nan 0.000 0.493 107 S N -1.805 113.904 115.700 0.015 0.000 2.611 107 S HA 0.790 5.261 4.470 0.001 0.000 0.268 107 S C -0.174 174.441 174.600 0.025 0.000 1.156 107 S CA -0.152 58.056 58.200 0.013 0.000 0.817 107 S CB 2.070 65.277 63.200 0.012 0.000 1.122 107 S HN 0.328 nan 8.310 nan 0.000 0.466 108 G N 1.366 110.176 108.800 0.017 0.000 2.725 108 G HA2 -0.116 3.845 3.960 0.001 0.000 0.220 108 G HA3 -0.116 3.845 3.960 0.001 0.000 0.220 108 G C -0.154 174.772 174.900 0.044 0.000 1.357 108 G CA 0.422 45.529 45.100 0.011 0.000 0.866 108 G HN 0.808 nan 8.290 nan 0.000 0.548 109 D N -0.352 120.060 120.400 0.020 0.000 2.182 109 D HA -0.038 4.603 4.640 0.001 0.000 0.201 109 D C 1.715 178.211 176.300 0.326 0.000 0.986 109 D CA 1.743 55.804 54.000 0.102 0.000 0.847 109 D CB -0.212 40.597 40.800 0.015 0.000 0.942 109 D HN 0.663 nan 8.370 nan 0.000 0.467 110 H N -0.717 118.434 119.070 0.136 0.000 2.519 110 H HA 0.223 4.780 4.556 0.001 0.000 0.289 110 H C 0.416 175.907 175.328 0.272 0.000 1.040 110 H CA -0.550 55.640 56.048 0.237 0.000 1.165 110 H CB 0.470 30.292 29.762 0.100 0.000 1.462 110 H HN -0.106 nan 8.280 nan 0.000 0.555 111 S N 1.600 117.444 115.700 0.239 0.000 2.549 111 S HA 0.009 4.480 4.470 0.001 0.000 0.286 111 S C 1.392 175.944 174.600 -0.079 0.000 1.314 111 S CA -0.511 57.727 58.200 0.064 0.000 1.062 111 S CB 0.244 63.447 63.200 0.004 0.000 0.865 111 S HN 0.549 nan 8.310 nan 0.000 0.498 112 I N 2.848 123.321 120.570 -0.162 0.000 3.956 112 I HA 0.380 4.551 4.170 0.001 0.000 0.333 112 I C -0.209 175.707 176.117 -0.334 0.000 1.302 112 I CA -0.558 60.544 61.300 -0.330 0.000 1.122 112 I CB 0.026 37.845 38.000 -0.302 0.000 1.013 112 I HN 0.362 nan 8.210 nan 0.000 0.405 113 I N 3.768 124.189 120.570 -0.247 0.000 2.668 113 I HA 0.132 4.302 4.170 0.001 0.000 0.285 113 I C 1.530 177.540 176.117 -0.178 0.000 1.168 113 I CA 1.278 62.457 61.300 -0.202 0.000 1.424 113 I CB -0.157 37.765 38.000 -0.130 0.000 1.377 113 I HN 0.610 nan 8.210 nan 0.000 0.560 114 G N 6.134 114.842 108.800 -0.153 0.000 2.176 114 G HA2 -0.246 3.715 3.960 0.001 0.000 0.253 114 G HA3 -0.246 3.715 3.960 0.001 0.000 0.253 114 G C 0.643 175.467 174.900 -0.126 0.000 0.979 114 G CA -0.125 44.908 45.100 -0.112 0.000 0.641 114 G HN 0.580 nan 8.290 nan 0.000 0.530 115 R N -0.625 119.758 120.500 -0.195 0.000 2.740 115 R HA 0.734 5.075 4.340 0.001 0.000 0.223 115 R C -0.433 175.791 176.300 -0.127 0.000 1.362 115 R CA -0.212 55.767 56.100 -0.201 0.000 1.069 115 R CB 0.552 30.624 30.300 -0.380 0.000 1.739 115 R HN 0.123 nan 8.270 nan 0.000 0.533 116 T N 1.426 115.930 114.554 -0.083 0.000 2.824 116 T HA 0.336 4.687 4.350 0.001 0.000 0.282 116 T C -1.172 173.512 174.700 -0.027 0.000 0.993 116 T CA -0.618 61.458 62.100 -0.041 0.000 0.967 116 T CB 1.379 70.239 68.868 -0.013 0.000 0.960 116 T HN 0.145 nan 8.240 nan 0.000 0.441 117 L N 4.841 126.039 121.223 -0.041 0.000 2.289 117 L HA 0.747 5.088 4.340 0.001 0.000 0.285 117 L C -1.019 175.796 176.870 -0.092 0.000 1.049 117 L CA -0.218 54.584 54.840 -0.065 0.000 0.804 117 L CB 0.896 42.953 42.059 -0.003 0.000 1.195 117 L HN 0.446 nan 8.230 nan 0.000 0.428 118 V N 5.442 125.280 119.914 -0.127 0.000 2.735 118 V HA 0.551 4.672 4.120 0.001 0.000 0.310 118 V C -0.712 175.300 176.094 -0.137 0.000 1.061 118 V CA -0.805 61.378 62.300 -0.194 0.000 0.913 118 V CB 2.020 33.598 31.823 -0.409 0.000 1.005 118 V HN 0.563 nan 8.190 nan 0.000 0.428 119 V N 4.316 124.164 119.914 -0.109 0.000 2.459 119 V HA 0.602 4.723 4.120 0.001 0.000 0.295 119 V C -0.493 175.512 176.094 -0.148 0.000 1.029 119 V CA -0.220 62.100 62.300 0.034 0.000 0.874 119 V CB 1.477 33.373 31.823 0.121 0.000 0.985 119 V HN 0.925 nan 8.190 nan 0.000 0.438 120 H N 3.481 122.595 119.070 0.072 0.000 2.559 120 H HA 0.323 4.880 4.556 0.001 0.000 0.343 120 H C 0.521 175.883 175.328 0.058 0.000 1.209 120 H CA 0.030 56.124 56.048 0.076 0.000 1.287 120 H CB 2.044 31.879 29.762 0.122 0.000 1.650 120 H HN 0.843 nan 8.280 nan 0.000 0.567 121 E N 0.791 121.113 120.200 0.204 0.000 2.158 121 E HA -0.033 4.318 4.350 0.001 0.000 0.191 121 E C -0.350 176.314 176.600 0.107 0.000 0.982 121 E CA 0.852 57.322 56.400 0.118 0.000 0.823 121 E CB 0.420 30.178 29.700 0.097 0.000 0.766 121 E HN 0.384 nan 8.360 nan 0.000 0.468 122 K N -0.252 120.226 120.400 0.130 0.000 2.306 122 K HA 0.571 4.892 4.320 0.001 0.000 0.236 122 K C -0.888 175.770 176.600 0.096 0.000 1.013 122 K CA -0.717 55.625 56.287 0.091 0.000 0.857 122 K CB 1.738 34.280 32.500 0.070 0.000 1.214 122 K HN 0.010 nan 8.250 nan 0.000 0.449 123 A N 1.111 123.975 122.820 0.073 0.000 2.407 123 A HA 0.045 4.366 4.320 0.001 0.000 0.248 123 A C -0.345 177.295 177.584 0.092 0.000 1.082 123 A CA -0.037 52.046 52.037 0.077 0.000 0.785 123 A CB 0.124 19.159 19.000 0.059 0.000 1.020 123 A HN 0.686 nan 8.150 nan 0.000 0.489 124 D N 1.252 121.730 120.400 0.130 0.000 2.317 124 D HA 0.145 4.786 4.640 0.001 0.000 0.252 124 D C 0.237 176.632 176.300 0.157 0.000 1.174 124 D CA -0.252 53.863 54.000 0.192 0.000 0.866 124 D CB 1.012 42.018 40.800 0.342 0.000 1.127 124 D HN 0.517 nan 8.370 nan 0.000 0.467 125 D N 3.929 124.408 120.400 0.130 0.000 2.352 125 D HA -0.077 4.564 4.640 0.001 0.000 0.232 125 D C 1.199 177.565 176.300 0.110 0.000 1.055 125 D CA -0.107 53.951 54.000 0.097 0.000 0.891 125 D CB -0.594 40.245 40.800 0.064 0.000 0.897 125 D HN 0.573 nan 8.370 nan 0.000 0.529 126 L N -1.384 119.942 121.223 0.172 0.000 4.001 126 L HA -0.254 4.087 4.340 0.001 0.000 0.413 126 L C 1.374 178.273 176.870 0.047 0.000 1.185 126 L CA 0.273 55.169 54.840 0.094 0.000 0.963 126 L CB -2.232 39.850 42.059 0.040 0.000 1.976 126 L HN 0.437 nan 8.230 nan 0.000 0.939 127 G N -0.588 108.300 108.800 0.147 0.000 2.159 127 G HA2 -0.325 3.635 3.960 0.001 0.000 0.256 127 G HA3 -0.325 3.635 3.960 0.001 0.000 0.256 127 G C 0.613 175.534 174.900 0.036 0.000 0.977 127 G CA 0.638 45.792 45.100 0.089 0.000 0.652 127 G HN 0.521 nan 8.290 nan 0.000 0.531 128 K N 0.515 120.937 120.400 0.036 0.000 2.397 128 K HA 0.362 4.683 4.320 0.001 0.000 0.202 128 K C 1.495 178.108 176.600 0.021 0.000 1.022 128 K CA 0.200 56.499 56.287 0.020 0.000 1.141 128 K CB 0.699 33.209 32.500 0.017 0.000 0.857 128 K HN 0.382 nan 8.250 nan 0.000 0.514 129 G N 0.019 108.835 108.800 0.027 0.000 2.503 129 G HA2 0.246 4.207 3.960 0.001 0.000 0.257 129 G HA3 0.246 4.207 3.960 0.001 0.000 0.257 129 G C 0.327 175.234 174.900 0.012 0.000 1.214 129 G CA -0.616 44.495 45.100 0.020 0.000 0.839 129 G HN 0.220 nan 8.290 nan 0.000 0.559 130 G N 0.252 109.057 108.800 0.009 0.000 3.541 130 G HA2 0.421 4.382 3.960 0.001 0.000 0.253 130 G HA3 0.421 4.382 3.960 0.001 0.000 0.253 130 G C 0.055 174.957 174.900 0.003 0.000 1.017 130 G CA -0.297 44.807 45.100 0.006 0.000 1.832 130 G HN 0.951 nan 8.290 nan 0.000 0.649 131 N N -2.532 116.170 118.700 0.002 0.000 3.185 131 N HA 0.145 4.886 4.740 0.001 0.000 0.238 131 N C 0.382 175.890 175.510 -0.004 0.000 1.451 131 N CA -0.853 52.197 53.050 -0.001 0.000 0.888 131 N CB 0.818 39.304 38.487 -0.002 0.000 1.413 131 N HN -0.188 nan 8.380 nan 0.000 0.511 132 E N -0.117 120.079 120.200 -0.007 0.000 2.150 132 E HA -0.167 4.184 4.350 0.001 0.000 0.193 132 E C 0.841 177.431 176.600 -0.017 0.000 0.985 132 E CA 1.161 57.555 56.400 -0.010 0.000 0.814 132 E CB -0.046 29.649 29.700 -0.010 0.000 0.752 132 E HN 0.770 nan 8.360 nan 0.000 0.466 133 E N 0.894 121.080 120.200 -0.023 0.000 2.204 133 E HA -0.106 4.245 4.350 0.001 0.000 0.194 133 E C 1.991 178.559 176.600 -0.054 0.000 0.989 133 E CA 0.877 57.252 56.400 -0.042 0.000 0.824 133 E CB -0.221 29.454 29.700 -0.042 0.000 0.756 133 E HN 0.027 nan 8.360 nan 0.000 0.477 134 S N -0.761 114.924 115.700 -0.025 0.000 2.374 134 S HA -0.177 4.294 4.470 0.001 0.000 0.227 134 S C 1.685 176.303 174.600 0.029 0.000 1.037 134 S CA 1.965 60.164 58.200 -0.001 0.000 1.024 134 S CB -0.631 62.581 63.200 0.020 0.000 0.861 134 S HN 0.566 nan 8.310 nan 0.000 0.456 135 T N -1.715 112.850 114.554 0.019 0.000 3.272 135 T HA 0.341 4.692 4.350 0.001 0.000 0.250 135 T C 1.022 175.746 174.700 0.040 0.000 1.082 135 T CA -0.202 61.922 62.100 0.039 0.000 0.968 135 T CB 0.198 69.070 68.868 0.007 0.000 1.015 135 T HN 0.138 nan 8.240 nan 0.000 0.563 136 K N 1.513 121.895 120.400 -0.030 0.000 2.354 136 K HA 0.207 4.528 4.320 0.001 0.000 0.210 136 K C 2.046 178.465 176.600 -0.301 0.000 1.184 136 K CA 1.308 57.552 56.287 -0.073 0.000 0.880 136 K CB -0.279 32.161 32.500 -0.100 0.000 1.328 136 K HN 0.474 nan 8.250 nan 0.000 0.466 137 T N -3.452 110.823 114.554 -0.465 0.000 3.058 137 T HA 0.293 4.644 4.350 0.001 0.000 0.278 137 T C 1.151 175.397 174.700 -0.758 0.000 0.974 137 T CA 0.523 62.193 62.100 -0.718 0.000 0.893 137 T CB 0.651 69.279 68.868 -0.400 0.000 1.138 137 T HN 0.299 nan 8.240 nan 0.000 0.529 138 G N 2.714 111.152 108.800 -0.604 0.000 2.166 138 G HA2 -0.359 3.602 3.960 0.001 0.000 0.260 138 G HA3 -0.359 3.602 3.960 0.001 0.000 0.260 138 G C 0.456 175.311 174.900 -0.075 0.000 0.986 138 G CA 0.197 45.187 45.100 -0.184 0.000 0.683 138 G HN 0.678 nan 8.290 nan 0.000 0.527 139 N N -2.202 116.428 118.700 -0.116 0.000 2.747 139 N HA -0.278 4.463 4.740 0.001 0.000 0.249 139 N C 1.532 177.022 175.510 -0.033 0.000 1.107 139 N CA 1.481 54.498 53.050 -0.055 0.000 0.707 139 N CB -1.363 37.114 38.487 -0.016 0.000 1.054 139 N HN 1.529 nan 8.380 nan 0.000 0.555 140 A N 0.058 122.830 122.820 -0.080 0.000 2.121 140 A HA 0.314 4.634 4.320 0.001 0.000 0.218 140 A C 1.640 179.221 177.584 -0.004 0.000 1.154 140 A CA 2.130 54.117 52.037 -0.083 0.000 0.679 140 A CB -0.376 18.436 19.000 -0.314 0.000 0.795 140 A HN 1.282 nan 8.150 nan 0.000 0.458 141 G N -0.704 108.107 108.800 0.019 0.000 2.562 141 G HA2 -0.106 3.854 3.960 0.001 0.000 0.250 141 G HA3 -0.106 3.854 3.960 0.001 0.000 0.250 141 G C 0.373 175.425 174.900 0.254 0.000 1.269 141 G CA 0.573 45.741 45.100 0.112 0.000 0.919 141 G HN 1.861 nan 8.290 nan 0.000 0.574 142 S N -0.082 115.732 115.700 0.191 0.000 2.566 142 S HA 0.400 4.871 4.470 0.001 0.000 0.280 142 S C 0.553 175.265 174.600 0.186 0.000 1.343 142 S CA 0.761 59.061 58.200 0.167 0.000 1.036 142 S CB 0.611 63.863 63.200 0.088 0.000 0.866 142 S HN 0.812 nan 8.310 nan 0.000 0.526 143 R N 2.567 123.098 120.500 0.052 0.000 2.235 143 R HA 0.311 4.652 4.340 0.001 0.000 0.338 143 R C 0.684 176.928 176.300 -0.094 0.000 1.087 143 R CA -0.335 55.675 56.100 -0.150 0.000 0.948 143 R CB 0.243 30.433 30.300 -0.184 0.000 1.099 143 R HN 0.665 nan 8.270 nan 0.000 0.483 144 L N 1.338 122.511 121.223 -0.084 0.000 2.109 144 L HA 0.070 4.411 4.340 0.001 0.000 0.207 144 L C 0.909 177.750 176.870 -0.050 0.000 1.086 144 L CA 0.840 55.656 54.840 -0.040 0.000 0.760 144 L CB -0.076 41.975 42.059 -0.014 0.000 0.910 144 L HN 0.622 nan 8.230 nan 0.000 0.437 145 A N -1.242 121.532 122.820 -0.075 0.000 2.604 145 A HA 0.608 4.929 4.320 0.001 0.000 0.295 145 A C -1.144 176.391 177.584 -0.081 0.000 1.067 145 A CA -0.524 51.478 52.037 -0.058 0.000 0.683 145 A CB 1.299 20.282 19.000 -0.028 0.000 1.281 145 A HN 0.242 nan 8.150 nan 0.000 0.407 146 c N -0.953 117.608 118.600 -0.064 0.000 3.321 146 c HA 1.048 5.619 4.570 0.001 0.000 0.329 146 c C 0.017 174.084 174.090 -0.038 0.000 1.394 146 c CA -0.087 56.200 56.329 -0.071 0.000 1.291 146 c CB 1.214 43.656 42.510 -0.114 0.000 1.606 146 c HN 2.466 nan 8.230 nan 0.000 0.463 147 G N 0.149 108.931 108.800 -0.030 0.000 2.732 147 G HA2 0.602 4.563 3.960 0.001 0.000 0.296 147 G HA3 0.602 4.563 3.960 0.001 0.000 0.296 147 G C -1.474 173.415 174.900 -0.018 0.000 1.448 147 G CA -0.468 44.623 45.100 -0.016 0.000 0.911 147 G HN 1.269 nan 8.290 nan 0.000 0.528 148 V N 1.968 121.870 119.914 -0.021 0.000 2.614 148 V HA 0.225 4.346 4.120 0.001 0.000 0.291 148 V C 0.691 176.760 176.094 -0.041 0.000 1.049 148 V CA -0.162 62.117 62.300 -0.035 0.000 1.038 148 V CB 1.205 33.011 31.823 -0.030 0.000 0.980 148 V HN 0.548 nan 8.190 nan 0.000 0.481 149 I N 4.495 125.014 120.570 -0.085 0.000 2.363 149 I HA 0.401 4.572 4.170 0.001 0.000 0.292 149 I C 0.959 177.008 176.117 -0.114 0.000 1.075 149 I CA 0.545 61.768 61.300 -0.127 0.000 1.333 149 I CB 0.505 38.320 38.000 -0.308 0.000 1.415 149 I HN 0.748 nan 8.210 nan 0.000 0.502 150 G N 6.515 115.277 108.800 -0.062 0.000 2.489 150 G HA2 0.673 4.634 3.960 0.001 0.000 0.327 150 G HA3 0.673 4.634 3.960 0.001 0.000 0.327 150 G C -0.417 174.462 174.900 -0.035 0.000 1.189 150 G CA -0.839 44.232 45.100 -0.048 0.000 0.962 150 G HN 0.458 nan 8.290 nan 0.000 0.486 151 I N 1.081 121.634 120.570 -0.029 0.000 2.618 151 I HA 0.338 4.509 4.170 0.001 0.000 0.284 151 I C 0.874 176.994 176.117 0.006 0.000 1.146 151 I CA 0.164 61.457 61.300 -0.012 0.000 1.425 151 I CB 1.047 39.040 38.000 -0.011 0.000 1.383 151 I HN 0.489 nan 8.210 nan 0.000 0.562 152 A N 6.207 129.041 122.820 0.022 0.000 2.354 152 A HA 0.500 4.821 4.320 0.001 0.000 0.321 152 A C -0.362 177.245 177.584 0.039 0.000 1.125 152 A CA -0.608 51.447 52.037 0.030 0.000 0.799 152 A CB 1.454 20.477 19.000 0.038 0.000 1.293 152 A HN 0.731 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.823 119.800 0.038 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481