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 1ozu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADDLGKGG NXXXTKTGNA 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 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.038 19.000 0.064 0.000 0.831 2 T N 3.081 117.675 114.554 0.067 0.000 2.888 2 T HA 0.389 4.739 4.350 -0.000 0.000 0.301 2 T C 0.070 174.832 174.700 0.104 0.000 1.001 2 T CA 0.437 62.579 62.100 0.069 0.000 1.147 2 T CB 0.166 69.066 68.868 0.054 0.000 0.931 2 T HN 0.549 nan 8.240 nan 0.000 0.541 3 K N 1.067 121.525 120.400 0.098 0.000 2.426 3 K HA 0.776 5.096 4.320 -0.000 0.000 0.251 3 K C -0.807 175.850 176.600 0.095 0.000 0.941 3 K CA -0.895 55.471 56.287 0.132 0.000 0.808 3 K CB 2.490 35.070 32.500 0.133 0.000 1.265 3 K HN 0.658 nan 8.250 nan 0.000 0.432 4 A N 1.090 123.991 122.820 0.135 0.000 2.569 4 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 4 A C -1.695 176.003 177.584 0.190 0.000 1.136 4 A CA -0.719 51.376 52.037 0.096 0.000 0.710 4 A CB 2.042 21.013 19.000 -0.048 0.000 1.303 4 A HN 0.398 nan 8.150 nan 0.000 0.413 5 V N -0.985 119.015 119.914 0.144 0.000 3.120 5 V HA 0.685 4.805 4.120 -0.000 0.000 0.303 5 V C -1.530 174.640 176.094 0.127 0.000 1.238 5 V CA -0.246 62.125 62.300 0.118 0.000 1.008 5 V CB 1.867 33.690 31.823 -0.000 0.000 1.064 5 V HN 1.754 nan 8.190 nan 0.000 0.434 6 C N 4.894 124.267 119.300 0.121 0.000 2.608 6 C HA 0.768 5.228 4.460 -0.000 0.000 0.325 6 C C -0.950 174.061 174.990 0.035 0.000 1.147 6 C CA -0.326 58.749 59.018 0.096 0.000 1.359 6 C CB 0.927 28.783 27.740 0.193 0.000 1.912 6 C HN 0.807 nan 8.230 nan 0.000 0.466 7 V N 7.455 127.377 119.914 0.014 0.000 2.333 7 V HA 0.369 4.488 4.120 -0.000 0.000 0.274 7 V C 0.059 176.154 176.094 0.002 0.000 1.028 7 V CA -0.184 62.115 62.300 -0.002 0.000 0.851 7 V CB 1.116 32.933 31.823 -0.010 0.000 1.000 7 V HN 0.739 nan 8.190 nan 0.000 0.456 8 L N 5.742 126.968 121.223 0.004 0.000 2.290 8 L HA 0.583 4.922 4.340 -0.000 0.000 0.284 8 L C -0.010 176.852 176.870 -0.015 0.000 1.078 8 L CA -0.153 54.688 54.840 0.001 0.000 0.815 8 L CB 0.928 42.997 42.059 0.018 0.000 1.162 8 L HN 0.481 nan 8.230 nan 0.000 0.435 9 K N 1.284 121.671 120.400 -0.021 0.000 2.508 9 K HA 0.861 5.181 4.320 -0.000 0.000 0.260 9 K C -0.325 176.257 176.600 -0.030 0.000 0.949 9 K CA -0.485 55.787 56.287 -0.025 0.000 0.834 9 K CB 2.313 34.800 32.500 -0.021 0.000 1.365 9 K HN 0.604 nan 8.250 nan 0.000 0.437 10 G N -0.246 108.536 108.800 -0.030 0.000 2.815 10 G HA2 0.218 4.177 3.960 -0.000 0.000 0.305 10 G HA3 0.218 4.177 3.960 -0.000 0.000 0.305 10 G C -0.751 174.134 174.900 -0.024 0.000 1.277 10 G CA -0.513 44.568 45.100 -0.031 0.000 0.795 10 G HN 0.453 nan 8.290 nan 0.000 0.528 11 D N -0.354 120.033 120.400 -0.022 0.000 2.348 11 D HA 0.185 4.825 4.640 -0.000 0.000 0.211 11 D C 1.385 177.677 176.300 -0.014 0.000 0.998 11 D CA 0.994 54.985 54.000 -0.016 0.000 0.873 11 D CB 0.754 41.547 40.800 -0.012 0.000 0.925 11 D HN 0.433 nan 8.370 nan 0.000 0.524 12 G N 0.819 109.609 108.800 -0.017 0.000 3.135 12 G HA2 0.305 4.265 3.960 -0.000 0.000 0.159 12 G HA3 0.305 4.265 3.960 -0.000 0.000 0.159 12 G C -1.674 173.214 174.900 -0.020 0.000 1.244 12 G CA -0.491 44.600 45.100 -0.016 0.000 0.965 12 G HN -0.109 nan 8.290 nan 0.000 0.599 13 P HA 0.135 nan 4.420 nan 0.000 0.245 13 P C 0.179 177.457 177.300 -0.037 0.000 1.206 13 P CA 0.103 63.188 63.100 -0.026 0.000 0.781 13 P CB 0.260 31.947 31.700 -0.023 0.000 0.994 14 V N 2.974 122.861 119.914 -0.044 0.000 2.470 14 V HA 0.139 4.258 4.120 -0.000 0.000 0.276 14 V C 0.496 176.560 176.094 -0.050 0.000 1.040 14 V CA 0.289 62.552 62.300 -0.061 0.000 1.008 14 V CB 0.011 31.789 31.823 -0.075 0.000 0.990 14 V HN 0.321 nan 8.190 nan 0.000 0.477 15 Q N 3.927 123.696 119.800 -0.051 0.000 2.426 15 Q HA 0.809 5.149 4.340 -0.000 0.000 0.278 15 Q C -0.638 175.337 176.000 -0.042 0.000 1.007 15 Q CA -0.867 54.912 55.803 -0.039 0.000 0.850 15 Q CB 2.601 31.319 28.738 -0.032 0.000 1.427 15 Q HN 0.782 nan 8.270 nan 0.000 0.391 16 G N 0.902 109.682 108.800 -0.034 0.000 2.559 16 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 16 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 16 G C -1.752 173.125 174.900 -0.037 0.000 1.424 16 G CA -0.846 44.230 45.100 -0.040 0.000 0.786 16 G HN 0.560 nan 8.290 nan 0.000 0.485 17 I N 0.957 121.491 120.570 -0.059 0.000 2.447 17 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 17 I C -0.911 175.122 176.117 -0.140 0.000 1.023 17 I CA -0.799 60.452 61.300 -0.082 0.000 1.083 17 I CB 1.987 39.934 38.000 -0.088 0.000 1.245 17 I HN 0.137 nan 8.210 nan 0.000 0.434 18 I N 5.713 126.191 120.570 -0.153 0.000 2.436 18 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 18 I C -0.386 175.449 176.117 -0.470 0.000 1.010 18 I CA -0.610 60.510 61.300 -0.299 0.000 1.098 18 I CB 1.616 39.516 38.000 -0.167 0.000 1.266 18 I HN 0.545 nan 8.210 nan 0.000 0.434 19 N N 5.776 123.973 118.700 -0.837 0.000 2.466 19 N HA 0.623 5.362 4.740 -0.000 0.000 0.294 19 N C -1.229 173.678 175.510 -1.004 0.000 1.129 19 N CA -0.268 52.192 53.050 -0.984 0.000 0.931 19 N CB 2.202 39.591 38.487 -1.829 0.000 1.193 19 N HN 0.232 nan 8.380 nan 0.000 0.500 20 F N 0.031 119.802 119.950 -0.299 0.000 2.565 20 F HA 0.368 4.895 4.527 -0.001 0.000 0.313 20 F C 0.288 176.207 175.800 0.199 0.000 1.091 20 F CA -0.762 57.260 58.000 0.036 0.000 0.915 20 F CB 2.175 41.189 39.000 0.024 0.000 1.208 20 F HN 0.354 nan 8.300 nan 0.000 0.453 21 E N 2.186 122.700 120.200 0.523 0.000 2.308 21 E HA 0.349 4.698 4.350 -0.000 0.000 0.275 21 E C -1.872 174.881 176.600 0.255 0.000 0.890 21 E CA -0.698 55.930 56.400 0.380 0.000 0.754 21 E CB 2.164 32.117 29.700 0.422 0.000 1.207 21 E HN 0.721 nan 8.360 nan 0.000 0.426 22 Q N 4.146 124.052 119.800 0.176 0.000 2.290 22 Q HA 0.282 4.622 4.340 -0.000 0.000 0.269 22 Q C -0.183 175.870 176.000 0.087 0.000 1.016 22 Q CA -0.430 55.447 55.803 0.124 0.000 0.754 22 Q CB 1.293 30.098 28.738 0.112 0.000 1.247 22 Q HN 0.576 nan 8.270 nan 0.000 0.451 23 K N 1.644 122.084 120.400 0.068 0.000 2.155 23 K HA -0.036 4.283 4.320 -0.000 0.000 0.203 23 K C 0.109 176.732 176.600 0.038 0.000 1.052 23 K CA 1.057 57.372 56.287 0.048 0.000 0.948 23 K CB 0.349 32.869 32.500 0.033 0.000 0.728 23 K HN 0.627 nan 8.250 nan 0.000 0.448 24 E N -0.530 119.693 120.200 0.037 0.000 2.383 24 E HA 0.138 4.488 4.350 -0.000 0.000 0.275 24 E C 0.019 176.637 176.600 0.029 0.000 0.918 24 E CA -0.390 56.027 56.400 0.028 0.000 0.764 24 E CB 1.692 31.404 29.700 0.020 0.000 1.252 24 E HN -0.068 nan 8.360 nan 0.000 0.449 25 S N 1.729 117.442 115.700 0.022 0.000 2.442 25 S HA -0.206 4.264 4.470 -0.000 0.000 0.236 25 S C 1.043 175.649 174.600 0.010 0.000 1.007 25 S CA 1.401 59.611 58.200 0.018 0.000 0.965 25 S CB -0.642 62.565 63.200 0.010 0.000 0.773 25 S HN 0.675 nan 8.310 nan 0.000 0.504 26 N N 1.534 120.239 118.700 0.008 0.000 2.280 26 N HA 0.189 4.928 4.740 -0.000 0.000 0.192 26 N C 0.638 176.156 175.510 0.013 0.000 1.109 26 N CA 0.400 53.450 53.050 0.001 0.000 0.855 26 N CB -0.001 38.484 38.487 -0.003 0.000 0.974 26 N HN 0.462 nan 8.380 nan 0.000 0.482 27 G N 1.389 110.204 108.800 0.026 0.000 2.521 27 G HA2 0.504 4.464 3.960 -0.000 0.000 0.323 27 G HA3 0.504 4.464 3.960 -0.000 0.000 0.323 27 G C -2.742 172.189 174.900 0.053 0.000 1.211 27 G CA -1.321 43.800 45.100 0.035 0.000 0.979 27 G HN -0.004 nan 8.290 nan 0.000 0.490 28 P HA 0.264 nan 4.420 nan 0.000 0.274 28 P C -0.593 176.769 177.300 0.104 0.000 1.237 28 P CA -0.269 62.879 63.100 0.080 0.000 0.793 28 P CB 1.480 33.221 31.700 0.067 0.000 0.977 29 V N 2.717 122.715 119.914 0.140 0.000 2.394 29 V HA 0.245 4.365 4.120 -0.000 0.000 0.282 29 V C 0.616 176.838 176.094 0.213 0.000 1.031 29 V CA -0.658 61.759 62.300 0.196 0.000 0.881 29 V CB 1.121 33.090 31.823 0.244 0.000 0.982 29 V HN 0.456 nan 8.190 nan 0.000 0.451 30 K N 3.951 124.490 120.400 0.231 0.000 2.234 30 K HA 0.480 4.800 4.320 -0.000 0.000 0.282 30 K C -1.025 175.804 176.600 0.382 0.000 1.039 30 K CA -0.196 56.233 56.287 0.237 0.000 0.928 30 K CB 1.356 33.933 32.500 0.128 0.000 1.039 30 K HN 0.459 nan 8.250 nan 0.000 0.470 31 V N 6.023 126.113 119.914 0.293 0.000 2.444 31 V HA 0.575 4.695 4.120 -0.000 0.000 0.294 31 V C -0.873 175.364 176.094 0.238 0.000 1.022 31 V CA -0.821 61.535 62.300 0.093 0.000 0.850 31 V CB 0.795 32.631 31.823 0.022 0.000 0.992 31 V HN 0.881 nan 8.190 nan 0.000 0.426 32 W N 3.576 124.761 121.300 -0.192 0.000 3.296 32 W HA 0.915 5.575 4.660 -0.000 0.000 0.314 32 W C -0.176 176.270 176.519 -0.121 0.000 1.238 32 W CA -0.009 57.265 57.345 -0.119 0.000 1.193 32 W CB 1.294 30.710 29.460 -0.073 0.000 1.383 32 W HN 0.996 nan 8.180 nan 0.000 0.545 33 G N 1.049 109.814 108.800 -0.059 0.000 2.398 33 G HA2 0.540 4.499 3.960 -0.000 0.000 0.251 33 G HA3 0.540 4.499 3.960 -0.000 0.000 0.251 33 G C -1.069 173.788 174.900 -0.072 0.000 1.277 33 G CA -0.200 44.810 45.100 -0.149 0.000 0.927 33 G HN 1.681 nan 8.290 nan 0.000 0.477 34 S N -1.264 114.383 115.700 -0.089 0.000 2.556 34 S HA 0.810 5.280 4.470 -0.000 0.000 0.271 34 S C -1.223 173.323 174.600 -0.089 0.000 1.135 34 S CA -0.776 57.375 58.200 -0.080 0.000 0.858 34 S CB 1.924 65.094 63.200 -0.050 0.000 1.114 34 S HN 1.043 nan 8.310 nan 0.000 0.468 35 I N 1.494 122.002 120.570 -0.103 0.000 2.466 35 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 35 I C -0.317 175.741 176.117 -0.098 0.000 1.026 35 I CA -0.658 60.581 61.300 -0.101 0.000 1.078 35 I CB 2.165 40.084 38.000 -0.134 0.000 1.249 35 I HN 0.591 nan 8.210 nan 0.000 0.429 36 K N 2.960 123.312 120.400 -0.080 0.000 2.211 36 K HA 0.711 5.030 4.320 -0.000 0.000 0.237 36 K C 0.744 177.297 176.600 -0.079 0.000 1.002 36 K CA -0.532 55.713 56.287 -0.070 0.000 0.885 36 K CB 1.495 33.965 32.500 -0.049 0.000 1.136 36 K HN 0.845 nan 8.250 nan 0.000 0.448 37 G N 0.448 109.208 108.800 -0.066 0.000 2.148 37 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 37 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 37 G C -0.145 174.705 174.900 -0.083 0.000 0.981 37 G CA -0.001 45.062 45.100 -0.061 0.000 0.670 37 G HN 0.301 nan 8.290 nan 0.000 0.528 38 L N 1.187 122.336 121.223 -0.124 0.000 2.399 38 L HA 0.597 4.937 4.340 -0.000 0.000 0.265 38 L C 1.493 178.340 176.870 -0.037 0.000 1.089 38 L CA -0.395 54.330 54.840 -0.193 0.000 0.802 38 L CB 1.134 42.934 42.059 -0.432 0.000 1.180 38 L HN 0.325 nan 8.230 nan 0.000 0.454 39 T N -1.795 112.808 114.554 0.080 0.000 2.918 39 T HA 0.090 4.439 4.350 -0.000 0.000 0.302 39 T C 0.022 174.855 174.700 0.222 0.000 1.045 39 T CA -0.737 61.455 62.100 0.154 0.000 1.114 39 T CB 0.879 69.851 68.868 0.173 0.000 0.965 39 T HN 0.639 nan 8.240 nan 0.000 0.540 40 E N 1.125 121.392 120.200 0.112 0.000 2.452 40 E HA 0.381 4.731 4.350 -0.000 0.000 0.261 40 E C 0.837 177.488 176.600 0.085 0.000 0.987 40 E CA 0.813 57.264 56.400 0.085 0.000 0.926 40 E CB -0.487 29.237 29.700 0.041 0.000 0.934 40 E HN 1.146 nan 8.360 nan 0.000 0.452 41 G N 2.430 111.273 108.800 0.071 0.000 2.396 41 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.254 41 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.254 41 G C -0.944 173.942 174.900 -0.022 0.000 1.248 41 G CA -0.503 44.599 45.100 0.002 0.000 1.033 41 G HN 0.567 nan 8.290 nan 0.000 0.502 42 L N 1.398 122.534 121.223 -0.146 0.000 2.371 42 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 42 L C 0.127 176.744 176.870 -0.421 0.000 1.124 42 L CA -0.623 54.129 54.840 -0.147 0.000 0.816 42 L CB 1.047 43.053 42.059 -0.089 0.000 1.129 42 L HN 0.556 nan 8.230 nan 0.000 0.448 43 H N 1.714 120.790 119.070 0.009 0.000 2.782 43 H HA 0.216 4.772 4.556 -0.000 0.000 0.347 43 H C -0.015 175.345 175.328 0.054 0.000 1.038 43 H CA -0.672 55.399 56.048 0.039 0.000 1.255 43 H CB 1.973 31.746 29.762 0.019 0.000 1.623 43 H HN 0.767 nan 8.280 nan 0.000 0.525 44 G N 1.670 110.568 108.800 0.162 0.000 2.484 44 G HA2 0.174 4.133 3.960 -0.000 0.000 0.235 44 G HA3 0.174 4.133 3.960 -0.000 0.000 0.235 44 G C -0.960 173.967 174.900 0.045 0.000 1.282 44 G CA 0.176 45.298 45.100 0.037 0.000 0.857 44 G HN 0.369 nan 8.290 nan 0.000 0.571 45 F N 2.080 121.782 119.950 -0.412 0.000 2.671 45 F HA 0.493 5.019 4.527 -0.001 0.000 0.332 45 F C -0.428 175.224 175.800 -0.246 0.000 1.189 45 F CA -1.031 56.834 58.000 -0.224 0.000 0.988 45 F CB 1.229 40.201 39.000 -0.046 0.000 1.258 45 F HN 0.631 nan 8.300 nan 0.000 0.471 46 H N 2.991 122.047 119.070 -0.024 0.000 2.961 46 H HA 0.655 5.211 4.556 -0.000 0.000 0.371 46 H C -1.283 174.003 175.328 -0.069 0.000 1.190 46 H CA -1.417 54.564 56.048 -0.112 0.000 1.138 46 H CB 2.245 31.868 29.762 -0.232 0.000 1.816 46 H HN 0.234 nan 8.280 nan 0.000 0.551 47 V N 3.029 122.978 119.914 0.059 0.000 2.406 47 V HA 0.116 4.236 4.120 -0.000 0.000 0.272 47 V C 0.186 176.336 176.094 0.093 0.000 1.043 47 V CA -0.400 61.937 62.300 0.062 0.000 0.915 47 V CB 0.317 32.151 31.823 0.020 0.000 0.988 47 V HN 0.727 nan 8.190 nan 0.000 0.466 48 H N 2.623 121.698 119.070 0.009 0.000 2.508 48 H HA 0.240 4.796 4.556 -0.000 0.000 0.344 48 H C 0.845 176.109 175.328 -0.108 0.000 1.192 48 H CA -0.431 55.630 56.048 0.022 0.000 1.290 48 H CB 2.279 32.081 29.762 0.067 0.000 1.571 48 H HN 0.748 nan 8.280 nan 0.000 0.555 49 E N 1.693 121.825 120.200 -0.114 0.000 2.077 49 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 49 E C -0.464 175.815 176.600 -0.535 0.000 0.989 49 E CA 1.081 57.223 56.400 -0.430 0.000 0.800 49 E CB 0.258 29.480 29.700 -0.797 0.000 0.746 49 E HN 0.243 nan 8.360 nan 0.000 0.452 50 F N -0.657 119.300 119.950 0.012 0.000 2.443 50 F HA 0.413 4.939 4.527 -0.001 0.000 0.335 50 F C 0.968 176.746 175.800 -0.036 0.000 1.104 50 F CA -0.797 57.190 58.000 -0.021 0.000 1.013 50 F CB 1.776 40.777 39.000 0.002 0.000 1.136 50 F HN -0.131 nan 8.300 nan 0.000 0.470 51 G N 1.242 110.117 108.800 0.126 0.000 3.471 51 G HA2 0.052 4.012 3.960 -0.000 0.000 0.254 51 G HA3 0.052 4.012 3.960 -0.000 0.000 0.254 51 G C -0.646 174.285 174.900 0.052 0.000 1.199 51 G CA -0.110 45.017 45.100 0.045 0.000 1.683 51 G HN 0.506 nan 8.290 nan 0.000 0.625 52 D N 0.175 120.627 120.400 0.086 0.000 2.441 52 D HA 0.151 4.791 4.640 -0.000 0.000 0.231 52 D C 0.253 176.569 176.300 0.026 0.000 1.073 52 D CA -0.500 53.524 54.000 0.040 0.000 0.850 52 D CB 0.390 41.202 40.800 0.020 0.000 1.062 52 D HN 0.213 nan 8.370 nan 0.000 0.524 53 N N 1.863 120.565 118.700 0.005 0.000 2.328 53 N HA -0.015 4.725 4.740 -0.000 0.000 0.247 53 N C 1.317 176.821 175.510 -0.010 0.000 1.165 53 N CA 0.002 53.049 53.050 -0.004 0.000 0.873 53 N CB 0.764 39.245 38.487 -0.010 0.000 1.125 53 N HN 0.421 nan 8.380 nan 0.000 0.513 54 T N -2.294 112.253 114.554 -0.012 0.000 2.881 54 T HA -0.064 4.285 4.350 -0.000 0.000 0.270 54 T C 1.284 175.976 174.700 -0.014 0.000 1.068 54 T CA 0.687 62.777 62.100 -0.016 0.000 1.131 54 T CB 0.030 68.884 68.868 -0.023 0.000 0.871 54 T HN 0.098 nan 8.240 nan 0.000 0.479 55 A N 0.521 123.334 122.820 -0.011 0.000 3.041 55 A HA 0.746 5.066 4.320 -0.000 0.000 0.307 55 A C 1.282 178.860 177.584 -0.010 0.000 1.116 55 A CA 0.016 52.047 52.037 -0.009 0.000 1.001 55 A CB -0.865 18.131 19.000 -0.006 0.000 1.112 55 A HN 1.093 nan 8.150 nan 0.000 0.556 56 G N -0.472 108.320 108.800 -0.014 0.000 2.574 56 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.286 56 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.286 56 G C 1.094 175.979 174.900 -0.026 0.000 1.212 56 G CA 0.312 45.400 45.100 -0.020 0.000 0.979 56 G HN 0.887 nan 8.290 nan 0.000 0.557 57 c N 0.621 119.195 118.600 -0.042 0.000 2.539 57 c HA 0.232 4.802 4.570 -0.000 0.000 0.268 57 c C 3.043 177.102 174.090 -0.051 0.000 1.395 57 c CA 1.555 57.841 56.329 -0.070 0.000 1.757 57 c CB -1.385 41.057 42.510 -0.114 0.000 1.851 57 c HN 0.805 nan 8.230 nan 0.000 0.545 58 T N 1.540 116.083 114.554 -0.019 0.000 2.881 58 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 58 T C 1.795 176.516 174.700 0.034 0.000 1.068 58 T CA 1.893 63.999 62.100 0.009 0.000 1.131 58 T CB -0.254 68.620 68.868 0.010 0.000 0.871 58 T HN 0.758 nan 8.240 nan 0.000 0.479 59 S N 0.753 116.472 115.700 0.031 0.000 2.575 59 S HA 0.445 4.915 4.470 -0.000 0.000 0.215 59 S C 1.980 176.656 174.600 0.128 0.000 0.966 59 S CA 0.175 58.407 58.200 0.053 0.000 0.911 59 S CB -0.047 63.162 63.200 0.014 0.000 0.780 59 S HN 0.440 nan 8.310 nan 0.000 0.514 60 A N 1.456 124.349 122.820 0.122 0.000 2.209 60 A HA 0.529 4.849 4.320 -0.000 0.000 0.212 60 A C 1.550 179.328 177.584 0.323 0.000 1.158 60 A CA 0.559 52.705 52.037 0.182 0.000 0.742 60 A CB -1.180 17.840 19.000 0.034 0.000 0.790 60 A HN 1.365 nan 8.150 nan 0.000 0.472 61 G N -0.785 108.228 108.800 0.354 0.000 2.693 61 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.226 61 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.226 61 G C -2.585 172.495 174.900 0.300 0.000 1.354 61 G CA -0.252 45.062 45.100 0.356 0.000 0.873 61 G HN 0.469 nan 8.290 nan 0.000 0.562 62 P HA 0.290 nan 4.420 nan 0.000 0.293 62 P C -0.072 177.136 177.300 -0.154 0.000 1.304 62 P CA -0.484 62.614 63.100 -0.003 0.000 0.767 62 P CB 0.311 31.934 31.700 -0.129 0.000 1.247 63 H N -1.053 117.697 119.070 -0.534 0.000 2.972 63 H HA -0.001 4.555 4.556 -0.000 0.000 0.343 63 H C 0.089 175.201 175.328 -0.360 0.000 1.054 63 H CA -0.589 55.102 56.048 -0.595 0.000 1.412 63 H CB -0.081 29.384 29.762 -0.495 0.000 1.385 63 H HN 0.284 nan 8.280 nan 0.000 0.600 64 F N 3.420 123.225 119.950 -0.242 0.000 2.571 64 F HA -0.009 4.518 4.527 -0.000 0.000 0.384 64 F C 0.213 175.885 175.800 -0.213 0.000 1.058 64 F CA -0.417 57.446 58.000 -0.227 0.000 1.200 64 F CB 0.031 38.928 39.000 -0.172 0.000 1.077 64 F HN 0.501 nan 8.300 nan 0.000 0.558 65 N N 7.761 126.120 118.700 -0.567 0.000 2.697 65 N HA 0.299 5.039 4.740 -0.000 0.000 0.253 65 N C -2.187 173.041 175.510 -0.470 0.000 1.604 65 N CA -1.355 51.393 53.050 -0.504 0.000 0.772 65 N CB 0.595 38.825 38.487 -0.429 0.000 1.267 65 N HN 0.249 nan 8.380 nan 0.000 0.510 66 P HA -0.031 nan 4.420 nan 0.000 0.221 66 P C 0.885 178.058 177.300 -0.211 0.000 1.150 66 P CA 0.743 63.609 63.100 -0.390 0.000 0.800 66 P CB 0.583 32.023 31.700 -0.435 0.000 0.787 67 L N -0.958 120.133 121.223 -0.220 0.000 2.592 67 L HA 0.151 4.490 4.340 -0.000 0.000 0.227 67 L C 0.448 177.275 176.870 -0.071 0.000 1.127 67 L CA -0.017 54.761 54.840 -0.103 0.000 0.884 67 L CB -0.661 41.349 42.059 -0.081 0.000 1.065 67 L HN -0.150 nan 8.230 nan 0.000 0.457 68 S N 0.669 116.318 115.700 -0.085 0.000 3.706 68 S HA -0.136 4.333 4.470 -0.000 0.000 0.363 68 S C 0.465 175.062 174.600 -0.005 0.000 0.999 68 S CA 0.533 58.707 58.200 -0.044 0.000 1.143 68 S CB -1.103 62.076 63.200 -0.035 0.000 0.902 68 S HN 0.392 nan 8.310 nan 0.000 0.476 69 R N 0.953 121.470 120.500 0.027 0.000 2.606 69 R HA 0.518 4.858 4.340 -0.000 0.000 0.249 69 R C 0.618 176.963 176.300 0.075 0.000 1.127 69 R CA -0.679 55.438 56.100 0.028 0.000 1.133 69 R CB 0.484 30.776 30.300 -0.014 0.000 1.243 69 R HN 0.291 nan 8.270 nan 0.000 0.558 70 K N 0.664 121.041 120.400 -0.038 0.000 2.098 70 K HA 0.127 4.446 4.320 -0.000 0.000 0.257 70 K C -0.041 176.304 176.600 -0.424 0.000 0.999 70 K CA -0.554 55.675 56.287 -0.095 0.000 0.924 70 K CB 0.511 32.971 32.500 -0.067 0.000 1.028 70 K HN 0.435 nan 8.250 nan 0.000 0.466 71 H N -0.312 118.379 119.070 -0.632 0.000 2.897 71 H HA 0.249 4.805 4.556 -0.001 0.000 0.347 71 H C 0.060 175.183 175.328 -0.341 0.000 1.068 71 H CA 1.240 56.824 56.048 -0.773 0.000 1.426 71 H CB 0.543 30.108 29.762 -0.329 0.000 1.410 71 H HN 0.696 nan 8.280 nan 0.000 0.597 72 G N 1.692 109.908 108.800 -0.973 0.000 2.634 72 G HA2 0.485 4.445 3.960 -0.000 0.000 0.309 72 G HA3 0.485 4.445 3.960 -0.000 0.000 0.309 72 G C -0.482 174.112 174.900 -0.509 0.000 1.299 72 G CA -0.479 44.276 45.100 -0.575 0.000 0.798 72 G HN 0.890 nan 8.290 nan 0.000 0.490 73 G N -0.758 107.903 108.800 -0.232 0.000 2.502 73 G HA2 0.583 4.543 3.960 -0.000 0.000 0.305 73 G HA3 0.583 4.543 3.960 -0.000 0.000 0.305 73 G C -0.954 173.903 174.900 -0.071 0.000 1.190 73 G CA -0.893 44.141 45.100 -0.109 0.000 0.933 73 G HN 0.349 nan 8.290 nan 0.000 0.503 74 P HA -0.077 nan 4.420 nan 0.000 0.218 74 P C 1.014 178.319 177.300 0.008 0.000 1.148 74 P CA 1.239 64.349 63.100 0.017 0.000 0.822 74 P CB 0.336 32.072 31.700 0.059 0.000 0.784 75 K N -0.511 119.890 120.400 0.002 0.000 2.417 75 K HA 0.088 4.407 4.320 -0.000 0.000 0.196 75 K C 0.158 176.750 176.600 -0.014 0.000 1.023 75 K CA -0.038 56.249 56.287 0.001 0.000 1.122 75 K CB 0.077 32.581 32.500 0.007 0.000 0.850 75 K HN 0.210 nan 8.250 nan 0.000 0.521 76 D N 1.194 121.574 120.400 -0.033 0.000 2.264 76 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 76 D C 0.811 177.086 176.300 -0.043 0.000 1.070 76 D CA 0.018 53.990 54.000 -0.046 0.000 0.912 76 D CB 1.500 42.252 40.800 -0.079 0.000 1.193 76 D HN 0.045 nan 8.370 nan 0.000 0.427 77 E N 0.540 120.718 120.200 -0.036 0.000 2.047 77 E HA -0.164 4.185 4.350 -0.000 0.000 0.191 77 E C 0.261 176.835 176.600 -0.044 0.000 0.987 77 E CA 0.797 57.180 56.400 -0.029 0.000 0.799 77 E CB 0.194 29.881 29.700 -0.021 0.000 0.752 77 E HN 0.291 nan 8.360 nan 0.000 0.449 78 E N 1.231 121.394 120.200 -0.061 0.000 2.052 78 E HA 0.086 4.436 4.350 -0.000 0.000 0.283 78 E C -0.733 175.784 176.600 -0.139 0.000 1.071 78 E CA -0.189 56.161 56.400 -0.083 0.000 0.851 78 E CB 0.137 29.792 29.700 -0.075 0.000 1.066 78 E HN 0.121 nan 8.360 nan 0.000 0.396 79 R N 2.090 122.500 120.500 -0.151 0.000 2.716 79 R HA 0.424 4.763 4.340 -0.000 0.000 0.271 79 R C -0.911 175.292 176.300 -0.163 0.000 1.028 79 R CA -0.944 55.017 56.100 -0.230 0.000 0.883 79 R CB 0.630 30.829 30.300 -0.169 0.000 1.250 79 R HN 0.410 nan 8.270 nan 0.000 0.465 80 H N -0.092 118.922 119.070 -0.093 0.000 2.629 80 H HA 0.102 4.658 4.556 -0.001 0.000 0.357 80 H C 1.123 176.361 175.328 -0.150 0.000 1.121 80 H CA -0.592 55.389 56.048 -0.111 0.000 1.406 80 H CB 1.687 31.439 29.762 -0.017 0.000 1.456 80 H HN 0.291 nan 8.280 nan 0.000 0.579 81 V N 2.561 122.390 119.914 -0.143 0.000 2.324 81 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 81 V C 2.279 178.369 176.094 -0.008 0.000 1.060 81 V CA 2.382 64.560 62.300 -0.204 0.000 1.042 81 V CB -0.701 30.804 31.823 -0.530 0.000 0.650 81 V HN 1.077 nan 8.190 nan 0.000 0.450 82 G N -0.767 108.065 108.800 0.053 0.000 2.848 82 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.208 82 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.208 82 G C 0.178 175.121 174.900 0.073 0.000 1.152 82 G CA -0.070 45.091 45.100 0.101 0.000 0.789 82 G HN 0.455 nan 8.290 nan 0.000 0.531 83 D N 0.835 121.289 120.400 0.090 0.000 2.435 83 D HA 0.182 4.822 4.640 -0.000 0.000 0.230 83 D C 1.076 177.452 176.300 0.128 0.000 1.215 83 D CA 0.009 54.081 54.000 0.120 0.000 0.947 83 D CB 1.097 41.892 40.800 -0.009 0.000 1.048 83 D HN 0.127 nan 8.370 nan 0.000 0.512 84 L N 1.325 122.656 121.223 0.180 0.000 2.653 84 L HA 0.223 4.562 4.340 -0.000 0.000 0.231 84 L C 1.574 178.590 176.870 0.243 0.000 1.153 84 L CA -0.227 54.728 54.840 0.192 0.000 0.933 84 L CB -0.284 41.878 42.059 0.171 0.000 1.175 84 L HN 0.534 nan 8.230 nan 0.000 0.473 85 G N 0.922 109.851 108.800 0.214 0.000 2.514 85 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.265 85 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.265 85 G C -0.216 174.789 174.900 0.175 0.000 1.150 85 G CA -0.356 44.847 45.100 0.173 0.000 0.959 85 G HN 0.312 nan 8.290 nan 0.000 0.556 86 N N -0.063 118.711 118.700 0.124 0.000 2.240 86 N HA 0.614 5.353 4.740 -0.000 0.000 0.302 86 N C -0.065 175.451 175.510 0.010 0.000 1.106 86 N CA 0.221 53.319 53.050 0.080 0.000 0.778 86 N CB 2.486 41.004 38.487 0.051 0.000 1.431 86 N HN 1.265 nan 8.380 nan 0.000 0.479 87 V N -1.420 118.459 119.914 -0.058 0.000 2.975 87 V HA 0.760 4.880 4.120 -0.000 0.000 0.318 87 V C -0.033 176.048 176.094 -0.023 0.000 1.077 87 V CA -0.345 61.870 62.300 -0.141 0.000 1.000 87 V CB 1.669 33.261 31.823 -0.384 0.000 1.066 87 V HN 0.582 nan 8.190 nan 0.000 0.452 88 T N 2.641 117.179 114.554 -0.026 0.000 2.809 88 T HA 0.776 5.126 4.350 -0.000 0.000 0.284 88 T C -0.075 174.637 174.700 0.021 0.000 0.992 88 T CA 0.086 62.199 62.100 0.022 0.000 0.957 88 T CB 1.259 70.128 68.868 0.002 0.000 0.942 88 T HN 1.332 nan 8.240 nan 0.000 0.439 89 A N 3.269 126.134 122.820 0.075 0.000 2.310 89 A HA 0.649 4.968 4.320 -0.000 0.000 0.299 89 A C 0.366 177.966 177.584 0.027 0.000 1.147 89 A CA -0.840 51.217 52.037 0.034 0.000 0.818 89 A CB 0.284 19.311 19.000 0.045 0.000 1.096 89 A HN 0.872 nan 8.150 nan 0.000 0.495 90 D N 1.057 121.461 120.400 0.006 0.000 2.414 90 D HA 0.048 4.688 4.640 -0.000 0.000 0.259 90 D C 1.052 177.358 176.300 0.009 0.000 1.269 90 D CA -0.064 53.939 54.000 0.005 0.000 1.028 90 D CB 0.398 41.196 40.800 -0.003 0.000 1.093 90 D HN 0.563 nan 8.370 nan 0.000 0.545 91 K N -1.124 119.280 120.400 0.007 0.000 2.362 91 K HA -0.106 4.214 4.320 -0.000 0.000 0.200 91 K C 0.110 176.713 176.600 0.005 0.000 1.046 91 K CA 0.971 57.263 56.287 0.008 0.000 0.952 91 K CB -0.105 32.399 32.500 0.006 0.000 0.753 91 K HN 0.167 nan 8.250 nan 0.000 0.466 92 D N 0.539 120.939 120.400 -0.000 0.000 2.339 92 D HA 0.086 4.726 4.640 -0.000 0.000 0.217 92 D C 0.822 177.116 176.300 -0.010 0.000 1.050 92 D CA 0.807 54.805 54.000 -0.005 0.000 0.856 92 D CB 0.743 41.538 40.800 -0.007 0.000 0.922 92 D HN 0.509 nan 8.370 nan 0.000 0.518 93 G N 0.263 109.058 108.800 -0.008 0.000 2.143 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 93 G C 0.247 175.121 174.900 -0.043 0.000 0.981 93 G CA 0.166 45.253 45.100 -0.021 0.000 0.665 93 G HN 0.271 nan 8.290 nan 0.000 0.528 94 V N 0.857 120.751 119.914 -0.034 0.000 2.370 94 V HA 0.744 4.863 4.120 -0.000 0.000 0.279 94 V C 0.635 176.701 176.094 -0.047 0.000 1.029 94 V CA -0.170 62.103 62.300 -0.045 0.000 0.870 94 V CB 1.452 33.256 31.823 -0.032 0.000 0.984 94 V HN 1.104 nan 8.190 nan 0.000 0.451 95 A N 3.532 126.307 122.820 -0.074 0.000 2.249 95 A HA 0.569 4.889 4.320 -0.000 0.000 0.314 95 A C -0.339 177.189 177.584 -0.093 0.000 1.290 95 A CA -0.482 51.505 52.037 -0.084 0.000 0.893 95 A CB 0.466 19.391 19.000 -0.125 0.000 1.165 95 A HN 0.851 nan 8.150 nan 0.000 0.530 96 D N 2.283 122.644 120.400 -0.065 0.000 2.277 96 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 96 D C -0.534 175.725 176.300 -0.069 0.000 1.134 96 D CA 0.247 54.218 54.000 -0.049 0.000 0.863 96 D CB 1.052 41.841 40.800 -0.020 0.000 1.143 96 D HN 0.196 nan 8.370 nan 0.000 0.458 97 V N 3.247 123.118 119.914 -0.071 0.000 2.398 97 V HA 0.527 4.646 4.120 -0.000 0.000 0.286 97 V C -0.078 176.033 176.094 0.028 0.000 1.026 97 V CA -0.631 61.616 62.300 -0.089 0.000 0.868 97 V CB 1.392 33.102 31.823 -0.187 0.000 0.982 97 V HN 0.601 nan 8.190 nan 0.000 0.443 98 S N 5.966 121.687 115.700 0.036 0.000 2.571 98 S HA 0.681 5.150 4.470 -0.000 0.000 0.238 98 S C -1.003 173.638 174.600 0.069 0.000 1.153 98 S CA -0.359 57.889 58.200 0.080 0.000 1.141 98 S CB 0.167 63.394 63.200 0.045 0.000 1.133 98 S HN 0.566 nan 8.310 nan 0.000 0.464 99 I N 2.730 123.365 120.570 0.108 0.000 2.689 99 I HA 0.538 4.708 4.170 -0.000 0.000 0.299 99 I C -0.433 175.755 176.117 0.118 0.000 1.059 99 I CA -0.790 60.577 61.300 0.113 0.000 1.055 99 I CB 2.438 40.535 38.000 0.162 0.000 1.243 99 I HN 0.490 nan 8.210 nan 0.000 0.425 100 E N 3.265 123.524 120.200 0.099 0.000 2.218 100 E HA 0.401 4.751 4.350 -0.000 0.000 0.263 100 E C -1.829 174.832 176.600 0.102 0.000 0.879 100 E CA -0.476 55.982 56.400 0.096 0.000 0.762 100 E CB 1.857 31.593 29.700 0.060 0.000 1.166 100 E HN 0.543 nan 8.360 nan 0.000 0.415 101 D N 1.609 122.083 120.400 0.124 0.000 2.787 101 D HA 0.221 4.860 4.640 -0.000 0.000 0.246 101 D C -0.118 176.251 176.300 0.114 0.000 1.150 101 D CA -0.444 53.628 54.000 0.119 0.000 0.864 101 D CB 1.466 42.352 40.800 0.143 0.000 1.481 101 D HN 0.284 nan 8.370 nan 0.000 0.509 102 S N 1.443 117.200 115.700 0.095 0.000 2.540 102 S HA 0.105 4.575 4.470 -0.000 0.000 0.218 102 S C 1.076 175.744 174.600 0.112 0.000 0.977 102 S CA -0.193 58.061 58.200 0.089 0.000 0.918 102 S CB 0.359 63.597 63.200 0.063 0.000 0.806 102 S HN 0.299 nan 8.310 nan 0.000 0.496 103 V N 2.226 122.220 119.914 0.133 0.000 2.581 103 V HA 0.278 4.398 4.120 -0.000 0.000 0.240 103 V C 1.350 177.597 176.094 0.255 0.000 1.054 103 V CA 0.458 62.871 62.300 0.188 0.000 1.076 103 V CB -0.430 31.455 31.823 0.102 0.000 0.748 103 V HN 0.694 nan 8.190 nan 0.000 0.474 104 I N -0.915 119.762 120.570 0.178 0.000 3.060 104 I HA 0.442 4.612 4.170 -0.000 0.000 0.285 104 I C 0.160 176.392 176.117 0.193 0.000 1.190 104 I CA 0.591 62.004 61.300 0.189 0.000 1.363 104 I CB 0.650 38.748 38.000 0.163 0.000 1.396 104 I HN 0.142 nan 8.210 nan 0.000 0.607 105 S N 2.582 118.386 115.700 0.173 0.000 2.607 105 S HA 0.564 5.034 4.470 -0.000 0.000 0.273 105 S C -0.091 174.545 174.600 0.061 0.000 1.148 105 S CA -0.899 57.374 58.200 0.122 0.000 0.833 105 S CB 1.642 64.915 63.200 0.121 0.000 1.130 105 S HN 0.695 nan 8.310 nan 0.000 0.470 106 L N 2.313 123.560 121.223 0.041 0.000 2.700 106 L HA 0.369 4.709 4.340 -0.000 0.000 0.234 106 L C 0.315 177.189 176.870 0.007 0.000 1.156 106 L CA -0.081 54.758 54.840 -0.001 0.000 0.946 106 L CB -0.002 42.063 42.059 0.010 0.000 1.216 106 L HN 0.673 nan 8.230 nan 0.000 0.493 107 S N -1.877 113.839 115.700 0.027 0.000 2.656 107 S HA 0.828 5.298 4.470 -0.000 0.000 0.273 107 S C -0.032 174.591 174.600 0.038 0.000 1.168 107 S CA -0.190 58.024 58.200 0.024 0.000 0.817 107 S CB 2.044 65.254 63.200 0.018 0.000 1.146 107 S HN 0.301 nan 8.310 nan 0.000 0.475 108 G N 1.584 110.403 108.800 0.032 0.000 2.645 108 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.239 108 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.239 108 G C 0.139 175.088 174.900 0.082 0.000 1.331 108 G CA 0.626 45.746 45.100 0.034 0.000 0.890 108 G HN 1.412 nan 8.290 nan 0.000 0.572 109 D N -0.519 119.937 120.400 0.094 0.000 2.312 109 D HA -0.018 4.622 4.640 -0.000 0.000 0.211 109 D C 0.952 177.465 176.300 0.356 0.000 0.964 109 D CA 1.507 55.617 54.000 0.184 0.000 0.877 109 D CB -0.336 40.553 40.800 0.149 0.000 0.924 109 D HN 0.766 nan 8.370 nan 0.000 0.515 113 I N 4.421 124.839 120.570 -0.253 0.000 2.752 113 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 113 I C 1.635 177.643 176.117 -0.181 0.000 1.197 113 I CA 2.035 63.209 61.300 -0.210 0.000 1.432 113 I CB 0.460 38.376 38.000 -0.141 0.000 1.359 113 I HN 0.579 nan 8.210 nan 0.000 0.571 114 G N 4.907 113.615 108.800 -0.154 0.000 2.176 114 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.253 114 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.253 114 G C 0.435 175.257 174.900 -0.130 0.000 0.979 114 G CA -0.228 44.803 45.100 -0.115 0.000 0.641 114 G HN 0.608 nan 8.290 nan 0.000 0.530 115 R N -0.461 119.919 120.500 -0.201 0.000 2.719 115 R HA 0.685 5.025 4.340 -0.000 0.000 0.233 115 R C -0.506 175.716 176.300 -0.129 0.000 1.257 115 R CA -0.302 55.672 56.100 -0.210 0.000 1.109 115 R CB 0.605 30.660 30.300 -0.408 0.000 1.447 115 R HN 0.112 nan 8.270 nan 0.000 0.537 116 T N 1.678 116.187 114.554 -0.075 0.000 2.779 116 T HA 0.288 4.637 4.350 -0.000 0.000 0.280 116 T C -0.831 173.866 174.700 -0.005 0.000 0.987 116 T CA -0.584 61.500 62.100 -0.027 0.000 0.966 116 T CB 1.019 69.889 68.868 0.003 0.000 0.933 116 T HN 0.145 nan 8.240 nan 0.000 0.442 117 L N 5.418 126.631 121.223 -0.016 0.000 2.292 117 L HA 0.676 5.015 4.340 -0.000 0.000 0.284 117 L C -0.913 175.944 176.870 -0.023 0.000 1.065 117 L CA -0.080 54.745 54.840 -0.024 0.000 0.806 117 L CB 0.809 42.872 42.059 0.007 0.000 1.175 117 L HN 0.421 nan 8.230 nan 0.000 0.431 118 V N 5.519 125.423 119.914 -0.016 0.000 2.709 118 V HA 0.515 4.634 4.120 -0.000 0.000 0.308 118 V C -0.663 175.449 176.094 0.030 0.000 1.062 118 V CA -0.807 61.456 62.300 -0.062 0.000 0.901 118 V CB 1.958 33.652 31.823 -0.215 0.000 1.003 118 V HN 0.551 nan 8.190 nan 0.000 0.425 119 V N 4.446 124.367 119.914 0.012 0.000 2.513 119 V HA 0.594 4.714 4.120 -0.000 0.000 0.299 119 V C -0.475 175.584 176.094 -0.059 0.000 1.035 119 V CA -0.215 62.155 62.300 0.116 0.000 0.889 119 V CB 1.491 33.392 31.823 0.129 0.000 0.988 119 V HN 0.916 nan 8.190 nan 0.000 0.440 120 H N 3.579 122.724 119.070 0.125 0.000 2.544 120 H HA 0.305 4.861 4.556 -0.000 0.000 0.342 120 H C 0.640 176.111 175.328 0.238 0.000 1.185 120 H CA 0.007 56.145 56.048 0.150 0.000 1.264 120 H CB 2.052 31.906 29.762 0.153 0.000 1.607 120 H HN 0.846 nan 8.280 nan 0.000 0.550 121 E N 1.306 121.697 120.200 0.318 0.000 2.077 121 E HA -0.106 4.243 4.350 -0.000 0.000 0.193 121 E C -0.325 176.404 176.600 0.215 0.000 0.989 121 E CA 1.190 57.750 56.400 0.268 0.000 0.800 121 E CB 0.362 30.165 29.700 0.171 0.000 0.746 121 E HN 0.437 nan 8.360 nan 0.000 0.452 122 K N -0.638 119.849 120.400 0.144 0.000 2.331 122 K HA 0.584 4.904 4.320 -0.000 0.000 0.238 122 K C -0.739 175.850 176.600 -0.019 0.000 1.058 122 K CA -0.593 55.694 56.287 -0.001 0.000 0.871 122 K CB 1.424 33.941 32.500 0.028 0.000 1.292 122 K HN 0.030 nan 8.250 nan 0.000 0.470 123 A N 1.103 123.888 122.820 -0.059 0.000 2.407 123 A HA 0.050 4.369 4.320 -0.000 0.000 0.248 123 A C -0.336 177.272 177.584 0.041 0.000 1.082 123 A CA -0.009 52.016 52.037 -0.021 0.000 0.785 123 A CB 0.066 19.047 19.000 -0.032 0.000 1.020 123 A HN 0.658 nan 8.150 nan 0.000 0.489 124 D N 1.174 121.625 120.400 0.084 0.000 2.295 124 D HA 0.150 4.790 4.640 -0.000 0.000 0.248 124 D C 0.287 176.668 176.300 0.136 0.000 1.154 124 D CA -0.258 53.837 54.000 0.158 0.000 0.857 124 D CB 1.034 42.001 40.800 0.278 0.000 1.117 124 D HN 0.521 nan 8.370 nan 0.000 0.468 125 D N 4.128 124.602 120.400 0.123 0.000 2.363 125 D HA -0.092 4.548 4.640 -0.000 0.000 0.226 125 D C 1.325 177.683 176.300 0.097 0.000 1.020 125 D CA -0.029 54.024 54.000 0.087 0.000 0.892 125 D CB -0.475 40.361 40.800 0.059 0.000 0.900 125 D HN 0.583 nan 8.370 nan 0.000 0.531 126 L N -1.580 119.738 121.223 0.158 0.000 4.429 126 L HA -0.251 4.089 4.340 -0.000 0.000 0.422 126 L C 1.350 178.232 176.870 0.020 0.000 1.149 126 L CA 0.275 55.148 54.840 0.056 0.000 0.972 126 L CB -2.264 39.799 42.059 0.006 0.000 2.059 126 L HN 0.421 nan 8.230 nan 0.000 0.870 127 G N -0.008 108.860 108.800 0.115 0.000 2.153 127 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 127 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 127 G C 0.381 175.296 174.900 0.025 0.000 0.994 127 G CA 0.768 45.910 45.100 0.070 0.000 0.698 127 G HN 0.530 nan 8.290 nan 0.000 0.521 128 K N 0.130 120.546 120.400 0.025 0.000 3.174 128 K HA 0.427 4.747 4.320 -0.000 0.000 0.207 128 K C 1.622 178.231 176.600 0.016 0.000 1.190 128 K CA 0.121 56.415 56.287 0.012 0.000 1.054 128 K CB 0.738 33.241 32.500 0.005 0.000 1.154 128 K HN 0.223 nan 8.250 nan 0.000 0.495 129 G N -0.028 108.783 108.800 0.020 0.000 2.880 129 G HA2 0.081 4.041 3.960 -0.000 0.000 0.209 129 G HA3 0.081 4.041 3.960 -0.000 0.000 0.209 129 G C 1.025 175.932 174.900 0.011 0.000 1.157 129 G CA 0.373 45.483 45.100 0.017 0.000 0.779 129 G HN 0.534 nan 8.290 nan 0.000 0.539 130 G N -2.166 106.639 108.800 0.008 0.000 2.162 130 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.260 130 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.260 130 G C 0.302 175.204 174.900 0.004 0.000 0.976 130 G CA 1.104 46.207 45.100 0.005 0.000 0.655 130 G HN 1.149 nan 8.290 nan 0.000 0.533 136 K N 0.680 121.015 120.400 -0.109 0.000 2.373 136 K HA 0.163 4.482 4.320 -0.000 0.000 0.200 136 K C 1.459 177.797 176.600 -0.437 0.000 1.054 136 K CA 0.740 56.954 56.287 -0.122 0.000 1.065 136 K CB 0.681 33.108 32.500 -0.122 0.000 0.886 136 K HN 0.732 nan 8.250 nan 0.000 0.546 137 T N -4.387 109.854 114.554 -0.522 0.000 2.987 137 T HA 0.184 4.534 4.350 -0.000 0.000 0.248 137 T C 1.405 175.715 174.700 -0.650 0.000 0.997 137 T CA 0.703 62.418 62.100 -0.641 0.000 1.013 137 T CB 0.792 69.484 68.868 -0.293 0.000 1.077 137 T HN 0.168 nan 8.240 nan 0.000 0.483 138 G N 2.376 110.914 108.800 -0.437 0.000 2.157 138 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.239 138 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.239 138 G C 0.306 175.203 174.900 -0.006 0.000 0.982 138 G CA 0.025 45.073 45.100 -0.087 0.000 0.650 138 G HN 0.657 nan 8.290 nan 0.000 0.527 139 N N -1.784 116.887 118.700 -0.049 0.000 2.740 139 N HA -0.230 4.509 4.740 -0.000 0.000 0.248 139 N C 1.182 176.703 175.510 0.018 0.000 1.062 139 N CA 1.437 54.483 53.050 -0.006 0.000 0.704 139 N CB -1.401 37.090 38.487 0.007 0.000 0.968 139 N HN 1.630 nan 8.380 nan 0.000 0.547 140 A N -0.297 122.523 122.820 0.001 0.000 2.251 140 A HA 0.496 4.815 4.320 -0.000 0.000 0.209 140 A C 1.541 179.202 177.584 0.128 0.000 1.187 140 A CA 1.318 53.369 52.037 0.024 0.000 0.823 140 A CB -0.120 18.826 19.000 -0.090 0.000 0.846 140 A HN 1.213 nan 8.150 nan 0.000 0.486 141 G N -0.109 108.770 108.800 0.131 0.000 2.598 141 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.244 141 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.244 141 G C 0.366 175.444 174.900 0.297 0.000 1.302 141 G CA 0.147 45.352 45.100 0.175 0.000 0.903 141 G HN 1.744 nan 8.290 nan 0.000 0.575 142 S N -0.302 115.523 115.700 0.208 0.000 2.584 142 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 142 S C 0.541 175.210 174.600 0.115 0.000 1.346 142 S CA 0.364 58.660 58.200 0.160 0.000 1.018 142 S CB 0.863 64.113 63.200 0.084 0.000 0.899 142 S HN 0.802 nan 8.310 nan 0.000 0.542 143 R N 1.734 122.217 120.500 -0.028 0.000 2.248 143 R HA 0.280 4.619 4.340 -0.000 0.000 0.337 143 R C 0.570 176.787 176.300 -0.138 0.000 1.106 143 R CA -0.239 55.712 56.100 -0.248 0.000 0.959 143 R CB 0.076 30.238 30.300 -0.230 0.000 1.075 143 R HN 0.653 nan 8.270 nan 0.000 0.480 144 L N 1.398 122.547 121.223 -0.124 0.000 2.179 144 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 144 L C 0.861 177.688 176.870 -0.070 0.000 1.096 144 L CA 0.647 55.448 54.840 -0.064 0.000 0.779 144 L CB 0.021 42.055 42.059 -0.041 0.000 0.922 144 L HN 0.611 nan 8.230 nan 0.000 0.443 145 A N -1.124 121.642 122.820 -0.090 0.000 2.605 145 A HA 0.609 4.929 4.320 -0.000 0.000 0.294 145 A C -1.179 176.362 177.584 -0.072 0.000 1.062 145 A CA -0.530 51.468 52.037 -0.066 0.000 0.682 145 A CB 1.207 20.179 19.000 -0.048 0.000 1.278 145 A HN 0.230 nan 8.150 nan 0.000 0.410 146 c N -0.964 117.604 118.600 -0.054 0.000 3.306 146 c HA 1.055 5.624 4.570 -0.000 0.000 0.335 146 c C 0.083 174.158 174.090 -0.026 0.000 1.382 146 c CA -0.065 56.235 56.329 -0.048 0.000 1.254 146 c CB 1.205 43.662 42.510 -0.088 0.000 1.555 146 c HN 2.529 nan 8.230 nan 0.000 0.463 147 G N -0.268 108.522 108.800 -0.015 0.000 2.646 147 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 147 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 147 G C -1.692 173.201 174.900 -0.012 0.000 1.445 147 G CA -0.490 44.604 45.100 -0.009 0.000 0.814 147 G HN 1.304 nan 8.290 nan 0.000 0.495 148 V N 1.068 120.972 119.914 -0.017 0.000 2.583 148 V HA 0.310 4.429 4.120 -0.000 0.000 0.287 148 V C 0.526 176.597 176.094 -0.039 0.000 1.051 148 V CA -0.337 61.944 62.300 -0.031 0.000 1.010 148 V CB 1.250 33.056 31.823 -0.028 0.000 0.988 148 V HN 0.524 nan 8.190 nan 0.000 0.478 149 I N 4.347 124.868 120.570 -0.081 0.000 2.396 149 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 149 I C 0.953 177.004 176.117 -0.110 0.000 1.056 149 I CA 0.522 61.751 61.300 -0.119 0.000 1.365 149 I CB 0.683 38.513 38.000 -0.283 0.000 1.407 149 I HN 0.745 nan 8.210 nan 0.000 0.509 150 G N 6.435 115.196 108.800 -0.064 0.000 2.511 150 G HA2 0.678 4.638 3.960 -0.000 0.000 0.318 150 G HA3 0.678 4.638 3.960 -0.000 0.000 0.318 150 G C -0.476 174.401 174.900 -0.038 0.000 1.210 150 G CA -0.836 44.235 45.100 -0.048 0.000 0.969 150 G HN 0.467 nan 8.290 nan 0.000 0.484 151 I N 0.995 121.548 120.570 -0.029 0.000 2.648 151 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 151 I C 0.860 176.979 176.117 0.004 0.000 1.153 151 I CA 0.209 61.501 61.300 -0.013 0.000 1.426 151 I CB 1.113 39.107 38.000 -0.011 0.000 1.381 151 I HN 0.521 nan 8.210 nan 0.000 0.571 152 A N 6.030 128.862 122.820 0.020 0.000 2.430 152 A HA 0.541 4.860 4.320 -0.000 0.000 0.300 152 A C -0.549 177.056 177.584 0.036 0.000 1.124 152 A CA -0.605 51.448 52.037 0.026 0.000 0.766 152 A CB 1.571 20.589 19.000 0.031 0.000 1.328 152 A HN 0.704 nan 8.150 nan 0.000 0.424 153 Q N 0.000 119.821 119.800 0.035 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481