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 1jfu_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGDPAcRAAV ATAQKIAPLA HGEVAALTMA SAPLKLPDLA FEDADGKPKK DATA SEQUENCE LSDFRGKTLL VNLWATWCVP CRKEMPALDE LQGKLSGPNF EVVAINIDTR DATA SEQUENCE DPEKPKTFLK EANLTRLGYF NDQKAKVFQD LKAIGRALGM PTSVLVDPQG DATA SEQUENCE cEIATIAGPA EWASEDALKL IRAATG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.701 174.700 0.001 0.000 1.109 5 T CA 0.000 62.101 62.100 0.001 0.000 1.349 5 T CB 0.000 68.869 68.868 0.001 0.000 0.612 6 G N 1.131 109.932 108.800 0.001 0.000 2.653 6 G HA2 0.413 4.371 3.960 -0.003 0.000 0.265 6 G HA3 0.413 4.371 3.960 -0.003 0.000 0.265 6 G C -0.238 174.663 174.900 0.002 0.000 1.237 6 G CA -0.283 44.818 45.100 0.001 0.000 0.946 6 G HN 0.670 nan 8.290 nan 0.000 0.522 7 D N 0.392 120.793 120.400 0.002 0.000 2.382 7 D HA 0.093 4.731 4.640 -0.003 0.000 0.259 7 D C -0.893 175.410 176.300 0.004 0.000 1.224 7 D CA -1.668 52.334 54.000 0.003 0.000 0.894 7 D CB 1.597 42.399 40.800 0.003 0.000 1.127 7 D HN 0.005 nan 8.370 nan 0.000 0.487 8 P HA -0.102 nan 4.420 nan 0.000 0.228 8 P C 0.863 178.166 177.300 0.006 0.000 1.151 8 P CA 0.487 63.590 63.100 0.005 0.000 0.770 8 P CB 0.160 31.862 31.700 0.004 0.000 0.786 9 A N -0.699 122.124 122.820 0.006 0.000 2.172 9 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 9 A C 1.974 179.564 177.584 0.009 0.000 1.154 9 A CA 1.001 53.042 52.037 0.007 0.000 0.701 9 A CB -1.396 17.608 19.000 0.007 0.000 0.789 9 A HN 0.282 nan 8.150 nan 0.000 0.465 10 c N -0.914 117.690 118.600 0.008 0.000 2.693 10 c HA 0.239 4.807 4.570 -0.003 0.000 0.286 10 c C 2.299 176.395 174.090 0.010 0.000 1.277 10 c CA -0.483 55.852 56.329 0.009 0.000 1.705 10 c CB -1.389 41.126 42.510 0.008 0.000 1.879 10 c HN 0.576 nan 8.230 nan 0.000 0.607 11 R N 1.426 121.931 120.500 0.009 0.000 2.092 11 R HA -0.069 4.269 4.340 -0.003 0.000 0.231 11 R C 2.358 178.665 176.300 0.011 0.000 1.119 11 R CA 1.514 57.620 56.100 0.009 0.000 0.970 11 R CB -0.259 30.045 30.300 0.008 0.000 0.864 11 R HN 0.528 nan 8.270 nan 0.000 0.440 12 A N 1.237 124.064 122.820 0.012 0.000 1.969 12 A HA -0.070 4.248 4.320 -0.003 0.000 0.218 12 A C 2.346 179.940 177.584 0.016 0.000 1.169 12 A CA 1.526 53.571 52.037 0.014 0.000 0.635 12 A CB -0.423 18.586 19.000 0.015 0.000 0.810 12 A HN 0.371 nan 8.150 nan 0.000 0.445 13 A N -0.427 122.403 122.820 0.017 0.000 1.902 13 A HA -0.022 4.297 4.320 -0.003 0.000 0.217 13 A C 2.208 179.803 177.584 0.018 0.000 1.181 13 A CA 1.814 53.862 52.037 0.019 0.000 0.623 13 A CB -0.904 18.107 19.000 0.018 0.000 0.818 13 A HN 0.389 nan 8.150 nan 0.000 0.443 14 V N -0.153 119.770 119.914 0.015 0.000 2.343 14 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 14 V C 3.046 179.148 176.094 0.014 0.000 1.051 14 V CA 1.906 64.215 62.300 0.014 0.000 1.036 14 V CB -1.259 30.570 31.823 0.011 0.000 0.654 14 V HN 0.617 nan 8.190 nan 0.000 0.451 15 A N -0.353 122.475 122.820 0.014 0.000 1.933 15 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 15 A C 2.402 179.995 177.584 0.016 0.000 1.175 15 A CA 2.503 54.548 52.037 0.014 0.000 0.628 15 A CB -0.968 18.040 19.000 0.013 0.000 0.814 15 A HN 0.495 nan 8.150 nan 0.000 0.444 16 T N 0.243 114.808 114.554 0.018 0.000 2.708 16 T HA -0.047 4.301 4.350 -0.003 0.000 0.266 16 T C 2.237 176.950 174.700 0.021 0.000 1.037 16 T CA 1.660 63.772 62.100 0.020 0.000 1.146 16 T CB -0.467 68.416 68.868 0.024 0.000 0.865 16 T HN 0.612 nan 8.240 nan 0.000 0.435 17 A N 1.273 124.106 122.820 0.022 0.000 1.908 17 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 17 A C 2.260 179.857 177.584 0.021 0.000 1.181 17 A CA 1.768 53.819 52.037 0.023 0.000 0.627 17 A CB -0.705 18.309 19.000 0.022 0.000 0.818 17 A HN 0.561 nan 8.150 nan 0.000 0.445 18 Q N -0.747 119.064 119.800 0.018 0.000 2.124 18 Q HA -0.167 4.172 4.340 -0.003 0.000 0.202 18 Q C 2.179 178.189 176.000 0.017 0.000 0.977 18 Q CA 1.715 57.528 55.803 0.016 0.000 0.850 18 Q CB -0.172 28.575 28.738 0.013 0.000 0.901 18 Q HN 0.735 nan 8.270 nan 0.000 0.429 19 K N 1.123 121.533 120.400 0.017 0.000 2.097 19 K HA -0.138 4.180 4.320 -0.003 0.000 0.206 19 K C 1.843 178.454 176.600 0.019 0.000 1.049 19 K CA 1.299 57.595 56.287 0.016 0.000 0.933 19 K CB -0.024 32.484 32.500 0.015 0.000 0.717 19 K HN 0.403 nan 8.250 nan 0.000 0.442 20 I N -3.316 117.267 120.570 0.021 0.000 3.860 20 I HA 0.234 4.402 4.170 -0.003 0.000 0.319 20 I C 1.859 177.993 176.117 0.029 0.000 1.279 20 I CA 0.326 61.639 61.300 0.023 0.000 1.220 20 I CB 0.072 38.084 38.000 0.019 0.000 1.027 20 I HN -0.059 nan 8.210 nan 0.000 0.428 21 A N 2.877 125.714 122.820 0.028 0.000 1.940 21 A HA -0.134 4.184 4.320 -0.003 0.000 0.221 21 A C 0.226 177.838 177.584 0.047 0.000 1.190 21 A CA 2.179 54.235 52.037 0.032 0.000 0.647 21 A CB -2.102 16.914 19.000 0.026 0.000 0.821 21 A HN 0.438 nan 8.150 nan 0.000 0.457 22 P HA -0.086 nan 4.420 nan 0.000 0.221 22 P C 1.051 178.441 177.300 0.150 0.000 1.145 22 P CA 0.765 63.907 63.100 0.070 0.000 0.795 22 P CB -0.104 31.622 31.700 0.043 0.000 0.775 23 L N -1.841 119.451 121.223 0.114 0.000 2.554 23 L HA 0.112 4.451 4.340 -0.003 0.000 0.226 23 L C 1.166 178.033 176.870 -0.004 0.000 1.137 23 L CA -0.149 54.758 54.840 0.110 0.000 0.863 23 L CB -0.506 41.570 42.059 0.029 0.000 0.985 23 L HN -0.133 nan 8.230 nan 0.000 0.451 24 A N 0.616 123.455 122.820 0.032 0.000 3.004 24 A HA 0.358 4.676 4.320 -0.003 0.000 0.286 24 A C -0.229 177.366 177.584 0.019 0.000 1.632 24 A CA -0.203 51.817 52.037 -0.029 0.000 1.339 24 A CB -1.194 17.806 19.000 0.001 0.000 1.136 24 A HN 0.597 nan 8.150 nan 0.000 0.577 25 H N -2.026 117.023 119.070 -0.034 0.000 2.959 25 H HA 0.809 5.363 4.556 -0.003 0.000 0.296 25 H C 0.792 176.090 175.328 -0.050 0.000 1.421 25 H CA -0.373 55.654 56.048 -0.036 0.000 1.206 25 H CB 0.186 29.932 29.762 -0.027 0.000 1.891 25 H HN 1.137 nan 8.280 nan 0.000 0.573 26 G N 0.156 109.013 108.800 0.095 0.000 2.651 26 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.315 26 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.315 26 G C 0.954 175.792 174.900 -0.104 0.000 1.258 26 G CA 0.779 45.883 45.100 0.007 0.000 1.002 26 G HN 0.748 nan 8.290 nan 0.000 0.551 27 E N 0.466 120.573 120.200 -0.155 0.000 2.267 27 E HA -0.070 4.278 4.350 -0.003 0.000 0.197 27 E C 2.357 178.800 176.600 -0.263 0.000 0.998 27 E CA 1.791 58.075 56.400 -0.194 0.000 0.830 27 E CB -0.309 29.267 29.700 -0.206 0.000 0.751 27 E HN 1.099 nan 8.360 nan 0.000 0.491 28 V N -2.910 116.846 119.914 -0.264 0.000 3.006 28 V HA 0.508 4.626 4.120 -0.003 0.000 0.357 28 V C 1.473 177.469 176.094 -0.163 0.000 1.377 28 V CA 0.313 62.455 62.300 -0.265 0.000 1.198 28 V CB 0.237 31.901 31.823 -0.265 0.000 1.216 28 V HN 0.020 nan 8.190 nan 0.000 0.520 29 A N 0.847 123.595 122.820 -0.120 0.000 2.067 29 A HA 0.321 4.639 4.320 -0.003 0.000 0.219 29 A C 2.157 179.718 177.584 -0.038 0.000 1.158 29 A CA 1.563 53.570 52.037 -0.049 0.000 0.661 29 A CB -0.202 18.791 19.000 -0.011 0.000 0.801 29 A HN 1.067 nan 8.150 nan 0.000 0.452 30 A N -0.864 121.921 122.820 -0.059 0.000 2.238 30 A HA 0.400 4.719 4.320 -0.003 0.000 0.208 30 A C 0.787 178.364 177.584 -0.011 0.000 1.177 30 A CA -0.170 51.848 52.037 -0.032 0.000 0.804 30 A CB -0.335 18.643 19.000 -0.037 0.000 0.823 30 A HN 0.417 nan 8.150 nan 0.000 0.482 31 L N 1.563 122.775 121.223 -0.018 0.000 2.361 31 L HA 0.142 4.480 4.340 -0.003 0.000 0.278 31 L C -0.269 176.616 176.870 0.025 0.000 1.113 31 L CA -0.047 54.807 54.840 0.023 0.000 0.849 31 L CB 1.068 43.144 42.059 0.027 0.000 1.155 31 L HN 0.073 nan 8.230 nan 0.000 0.452 32 T N 5.082 119.656 114.554 0.034 0.000 2.749 32 T HA 0.365 4.713 4.350 -0.003 0.000 0.287 32 T C 0.328 175.046 174.700 0.029 0.000 0.970 32 T CA -0.721 61.395 62.100 0.027 0.000 0.980 32 T CB 0.836 69.718 68.868 0.024 0.000 0.924 32 T HN 0.305 nan 8.240 nan 0.000 0.456 33 M N 2.686 122.301 119.600 0.025 0.000 2.243 33 M HA 0.341 4.819 4.480 -0.003 0.000 0.341 33 M C 0.791 177.103 176.300 0.021 0.000 1.130 33 M CA -0.765 54.550 55.300 0.025 0.000 1.162 33 M CB -0.116 32.497 32.600 0.023 0.000 1.497 33 M HN 0.677 nan 8.290 nan 0.000 0.456 34 A N 2.475 125.307 122.820 0.020 0.000 2.498 34 A HA 0.327 4.646 4.320 -0.003 0.000 0.239 34 A C 0.909 178.501 177.584 0.013 0.000 1.068 34 A CA 0.221 52.267 52.037 0.015 0.000 0.766 34 A CB -0.045 18.964 19.000 0.014 0.000 1.003 34 A HN 0.940 nan 8.150 nan 0.000 0.497 35 S N 0.288 115.995 115.700 0.010 0.000 2.666 35 S HA 0.582 5.050 4.470 -0.003 0.000 0.239 35 S C 0.342 174.947 174.600 0.007 0.000 1.031 35 S CA 0.415 58.620 58.200 0.009 0.000 1.015 35 S CB 0.007 63.212 63.200 0.008 0.000 0.981 35 S HN 1.832 nan 8.310 nan 0.000 0.547 36 A N 1.702 124.526 122.820 0.007 0.000 2.539 36 A HA 0.832 5.150 4.320 -0.003 0.000 0.296 36 A C -3.295 174.292 177.584 0.005 0.000 1.073 36 A CA -1.918 50.123 52.037 0.005 0.000 0.700 36 A CB 0.573 19.576 19.000 0.004 0.000 1.296 36 A HN 0.151 nan 8.150 nan 0.000 0.405 37 P HA 0.395 nan 4.420 nan 0.000 0.267 37 P C -1.091 176.211 177.300 0.003 0.000 1.209 37 P CA 0.180 63.283 63.100 0.005 0.000 0.763 37 P CB 0.464 32.167 31.700 0.005 0.000 0.816 38 L N 3.360 124.585 121.223 0.003 0.000 2.491 38 L HA 0.449 4.787 4.340 -0.003 0.000 0.267 38 L C -0.627 176.243 176.870 -0.000 0.000 0.971 38 L CA -1.067 53.773 54.840 0.000 0.000 0.857 38 L CB 1.680 43.737 42.059 -0.002 0.000 1.226 38 L HN 0.031 nan 8.230 nan 0.000 0.408 39 K N 4.032 124.432 120.400 0.000 0.000 2.312 39 K HA 0.523 4.841 4.320 -0.003 0.000 0.287 39 K C -0.647 175.951 176.600 -0.003 0.000 1.062 39 K CA -0.162 56.126 56.287 0.001 0.000 0.934 39 K CB 0.465 32.967 32.500 0.003 0.000 1.027 39 K HN 0.614 nan 8.250 nan 0.000 0.478 40 L N 6.833 128.054 121.223 -0.004 0.000 2.473 40 L HA 0.257 4.596 4.340 -0.003 0.000 0.268 40 L C -1.712 175.156 176.870 -0.002 0.000 1.215 40 L CA -1.084 53.751 54.840 -0.009 0.000 0.823 40 L CB -0.157 41.893 42.059 -0.015 0.000 1.099 40 L HN 0.743 nan 8.230 nan 0.000 0.483 41 P HA -0.044 nan 4.420 nan 0.000 0.269 41 P C -0.855 176.456 177.300 0.019 0.000 1.209 41 P CA -0.298 62.805 63.100 0.005 0.000 0.776 41 P CB 0.454 32.154 31.700 -0.000 0.000 0.876 42 D N 2.623 123.038 120.400 0.025 0.000 2.508 42 D HA 0.121 4.759 4.640 -0.003 0.000 0.224 42 D C 0.256 176.595 176.300 0.064 0.000 1.171 42 D CA -0.088 53.935 54.000 0.040 0.000 1.006 42 D CB -0.806 40.007 40.800 0.023 0.000 1.073 42 D HN 0.228 nan 8.370 nan 0.000 0.513 43 L N 1.615 122.900 121.223 0.103 0.000 2.593 43 L HA 0.101 4.439 4.340 -0.003 0.000 0.287 43 L C 0.776 177.787 176.870 0.235 0.000 1.243 43 L CA -0.047 54.897 54.840 0.173 0.000 0.890 43 L CB 0.172 42.343 42.059 0.187 0.000 1.134 43 L HN 0.298 nan 8.230 nan 0.000 0.502 44 A N 4.909 127.847 122.820 0.197 0.000 2.303 44 A HA 0.838 5.156 4.320 -0.003 0.000 0.320 44 A C -0.701 177.008 177.584 0.209 0.000 1.192 44 A CA -0.408 51.675 52.037 0.076 0.000 0.821 44 A CB 0.681 19.690 19.000 0.016 0.000 1.188 44 A HN 0.605 nan 8.150 nan 0.000 0.492 45 F N -0.274 119.684 119.950 0.013 0.000 2.923 45 F HA 0.893 5.419 4.527 -0.002 0.000 0.323 45 F C -0.646 175.186 175.800 0.053 0.000 1.189 45 F CA -1.232 56.779 58.000 0.019 0.000 0.930 45 F CB 0.709 39.710 39.000 0.002 0.000 1.414 45 F HN 0.361 nan 8.300 nan 0.000 0.496 46 E N 0.423 120.774 120.200 0.251 0.000 2.263 46 E HA 0.367 4.715 4.350 -0.003 0.000 0.264 46 E C -1.154 175.627 176.600 0.301 0.000 0.923 46 E CA -0.661 55.830 56.400 0.152 0.000 0.802 46 E CB 1.378 31.134 29.700 0.093 0.000 1.228 46 E HN 0.642 nan 8.360 nan 0.000 0.417 47 D N 0.017 120.552 120.400 0.225 0.000 2.511 47 D HA 0.286 4.924 4.640 -0.003 0.000 0.276 47 D C 0.645 176.973 176.300 0.046 0.000 1.220 47 D CA -0.333 53.782 54.000 0.192 0.000 1.077 47 D CB 0.326 41.241 40.800 0.192 0.000 1.126 47 D HN 0.347 nan 8.370 nan 0.000 0.583 48 A N -0.613 122.200 122.820 -0.011 0.000 2.070 48 A HA -0.130 4.189 4.320 -0.003 0.000 0.220 48 A C 1.100 178.760 177.584 0.126 0.000 1.159 48 A CA 1.374 53.488 52.037 0.129 0.000 0.656 48 A CB -0.474 18.589 19.000 0.106 0.000 0.800 48 A HN 0.530 nan 8.150 nan 0.000 0.453 49 D N -1.470 118.974 120.400 0.073 0.000 2.368 49 D HA 0.308 4.947 4.640 -0.003 0.000 0.218 49 D C 1.213 177.548 176.300 0.058 0.000 1.112 49 D CA 0.810 54.847 54.000 0.061 0.000 0.834 49 D CB 0.125 40.948 40.800 0.039 0.000 0.953 49 D HN 0.521 nan 8.370 nan 0.000 0.505 50 G N 1.945 110.786 108.800 0.069 0.000 2.148 50 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.254 50 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.254 50 G C 0.442 175.365 174.900 0.038 0.000 0.981 50 G CA 0.264 45.398 45.100 0.057 0.000 0.670 50 G HN 0.381 nan 8.290 nan 0.000 0.528 51 K N 1.131 121.552 120.400 0.036 0.000 2.276 51 K HA 0.467 4.786 4.320 -0.003 0.000 0.283 51 K C -2.267 174.331 176.600 -0.003 0.000 1.044 51 K CA -1.897 54.398 56.287 0.014 0.000 0.944 51 K CB 0.873 33.380 32.500 0.012 0.000 1.012 51 K HN 0.014 nan 8.250 nan 0.000 0.472 52 P HA 0.043 nan 4.420 nan 0.000 0.268 52 P C -1.151 176.057 177.300 -0.153 0.000 1.204 52 P CA 0.065 63.115 63.100 -0.084 0.000 0.768 52 P CB 0.662 32.320 31.700 -0.070 0.000 0.842 53 K N 2.793 123.007 120.400 -0.309 0.000 2.395 53 K HA 0.565 4.883 4.320 -0.003 0.000 0.247 53 K C -0.290 175.895 176.600 -0.692 0.000 0.973 53 K CA -0.759 55.232 56.287 -0.493 0.000 0.828 53 K CB 2.707 34.837 32.500 -0.617 0.000 1.272 53 K HN 0.362 nan 8.250 nan 0.000 0.439 54 K N 0.824 120.940 120.400 -0.472 0.000 2.477 54 K HA 0.279 4.597 4.320 -0.003 0.000 0.255 54 K C 0.752 177.360 176.600 0.014 0.000 0.952 54 K CA -0.841 55.286 56.287 -0.267 0.000 0.826 54 K CB 2.002 34.434 32.500 -0.114 0.000 1.331 54 K HN 0.194 nan 8.250 nan 0.000 0.437 55 L N 1.983 123.330 121.223 0.206 0.000 2.081 55 L HA -0.224 4.114 4.340 -0.003 0.000 0.212 55 L C 2.011 179.019 176.870 0.231 0.000 1.080 55 L CA 2.384 57.395 54.840 0.284 0.000 0.754 55 L CB -0.582 41.572 42.059 0.159 0.000 0.893 55 L HN 0.854 nan 8.230 nan 0.000 0.433 56 S N -2.124 113.640 115.700 0.106 0.000 2.507 56 S HA -0.138 4.330 4.470 -0.003 0.000 0.235 56 S C 1.575 176.185 174.600 0.016 0.000 0.988 56 S CA 0.856 59.089 58.200 0.056 0.000 0.944 56 S CB -0.716 62.493 63.200 0.016 0.000 0.762 56 S HN 0.504 nan 8.310 nan 0.000 0.526 57 D N 1.053 121.437 120.400 -0.027 0.000 2.263 57 D HA 0.010 4.648 4.640 -0.003 0.000 0.208 57 D C 0.647 176.765 176.300 -0.304 0.000 0.971 57 D CA 0.838 54.710 54.000 -0.214 0.000 0.867 57 D CB -0.302 40.255 40.800 -0.405 0.000 0.929 57 D HN 0.576 nan 8.370 nan 0.000 0.492 58 F N 0.699 120.619 119.950 -0.050 0.000 2.695 58 F HA 0.135 4.660 4.527 -0.002 0.000 0.303 58 F C 1.052 176.828 175.800 -0.040 0.000 1.091 58 F CA -0.537 57.433 58.000 -0.050 0.000 1.300 58 F CB -0.003 38.953 39.000 -0.072 0.000 1.071 58 F HN -0.227 nan 8.300 nan 0.000 0.578 59 R N 0.314 120.876 120.500 0.103 0.000 2.640 59 R HA 0.336 4.674 4.340 -0.003 0.000 0.270 59 R C 1.078 177.403 176.300 0.042 0.000 1.024 59 R CA 0.954 57.090 56.100 0.061 0.000 1.085 59 R CB -0.010 30.309 30.300 0.032 0.000 0.963 59 R HN 0.367 nan 8.270 nan 0.000 0.426 60 G N 1.369 110.193 108.800 0.041 0.000 2.232 60 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.226 60 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.226 60 G C -0.224 174.705 174.900 0.049 0.000 0.996 60 G CA 0.146 45.267 45.100 0.036 0.000 0.626 60 G HN 0.591 nan 8.290 nan 0.000 0.509 61 K N 0.651 121.088 120.400 0.062 0.000 2.221 61 K HA 0.615 4.934 4.320 -0.003 0.000 0.243 61 K C -0.427 176.209 176.600 0.060 0.000 0.968 61 K CA -0.532 55.794 56.287 0.066 0.000 0.846 61 K CB 1.651 34.186 32.500 0.057 0.000 1.141 61 K HN 0.058 nan 8.250 nan 0.000 0.434 62 T N 2.209 116.824 114.554 0.101 0.000 2.897 62 T HA 0.406 4.754 4.350 -0.003 0.000 0.294 62 T C -0.168 174.556 174.700 0.040 0.000 1.004 62 T CA -0.306 61.876 62.100 0.137 0.000 1.106 62 T CB 0.263 69.285 68.868 0.256 0.000 0.949 62 T HN 0.255 nan 8.240 nan 0.000 0.520 63 L N 2.525 123.731 121.223 -0.030 0.000 2.393 63 L HA 0.622 4.961 4.340 -0.003 0.000 0.260 63 L C -1.162 175.630 176.870 -0.129 0.000 1.002 63 L CA -1.216 53.456 54.840 -0.280 0.000 0.818 63 L CB 1.961 43.849 42.059 -0.286 0.000 1.369 63 L HN 0.368 nan 8.230 nan 0.000 0.412 64 L N 2.473 123.547 121.223 -0.248 0.000 2.294 64 L HA 0.518 4.856 4.340 -0.003 0.000 0.283 64 L C -0.758 175.928 176.870 -0.307 0.000 1.015 64 L CA -0.243 54.484 54.840 -0.187 0.000 0.831 64 L CB 1.537 43.484 42.059 -0.188 0.000 1.217 64 L HN 0.264 nan 8.230 nan 0.000 0.420 65 V N 6.152 125.905 119.914 -0.268 0.000 2.406 65 V HA 0.401 4.519 4.120 -0.003 0.000 0.272 65 V C 0.121 176.074 176.094 -0.234 0.000 1.043 65 V CA -0.545 61.577 62.300 -0.296 0.000 0.915 65 V CB 1.073 32.735 31.823 -0.268 0.000 0.988 65 V HN 0.850 nan 8.190 nan 0.000 0.466 66 N N 5.537 124.106 118.700 -0.218 0.000 2.314 66 N HA 0.537 5.275 4.740 -0.003 0.000 0.304 66 N C -1.494 173.999 175.510 -0.028 0.000 1.073 66 N CA -0.654 52.324 53.050 -0.120 0.000 0.822 66 N CB 2.095 40.492 38.487 -0.150 0.000 1.280 66 N HN 0.532 nan 8.380 nan 0.000 0.489 67 L N 3.348 124.594 121.223 0.038 0.000 2.313 67 L HA 0.601 4.939 4.340 -0.003 0.000 0.283 67 L C -0.389 176.564 176.870 0.139 0.000 1.013 67 L CA -0.949 53.930 54.840 0.065 0.000 0.816 67 L CB 1.256 43.372 42.059 0.095 0.000 1.236 67 L HN 0.568 nan 8.230 nan 0.000 0.419 68 W N 2.898 124.112 121.300 -0.144 0.000 3.062 68 W HA 0.895 5.558 4.660 0.005 0.000 0.336 68 W C -1.749 174.547 176.519 -0.372 0.000 1.224 68 W CA -1.307 55.904 57.345 -0.223 0.000 1.159 68 W CB 1.762 31.130 29.460 -0.154 0.000 1.454 68 W HN 0.580 nan 8.180 nan 0.000 0.569 69 A N 0.875 123.337 122.820 -0.596 0.000 2.604 69 A HA 0.513 4.831 4.320 -0.003 0.000 0.295 69 A C 0.507 177.608 177.584 -0.805 0.000 1.067 69 A CA 0.111 51.466 52.037 -1.136 0.000 0.683 69 A CB 1.089 18.921 19.000 -1.947 0.000 1.281 69 A HN 0.910 nan 8.150 nan 0.000 0.407 70 T N -1.665 112.472 114.554 -0.696 0.000 2.962 70 T HA -0.118 4.230 4.350 -0.003 0.000 0.270 70 T C 1.277 175.839 174.700 -0.230 0.000 1.088 70 T CA 1.806 63.679 62.100 -0.379 0.000 1.127 70 T CB -0.462 68.279 68.868 -0.212 0.000 0.883 70 T HN 0.980 nan 8.240 nan 0.000 0.493 71 W N 0.524 121.755 121.300 -0.115 0.000 3.180 71 W HA 0.401 5.061 4.660 -0.001 0.000 0.254 71 W C 0.485 176.966 176.519 -0.063 0.000 1.318 71 W CA -1.022 56.273 57.345 -0.082 0.000 1.608 71 W CB -1.040 28.368 29.460 -0.086 0.000 1.124 71 W HN 0.260 nan 8.180 nan 0.000 0.694 72 C N 3.248 122.475 119.300 -0.122 0.000 2.225 72 C HA 0.380 4.839 4.460 -0.003 0.000 0.328 72 C C 1.874 176.860 174.990 -0.007 0.000 1.187 72 C CA -0.392 58.609 59.018 -0.028 0.000 1.665 72 C CB -0.091 27.473 27.740 -0.293 0.000 2.253 72 C HN 0.170 nan 8.230 nan 0.000 0.497 73 V N 7.603 127.552 119.914 0.058 0.000 2.261 73 V HA -0.063 4.055 4.120 -0.003 0.000 0.246 73 V C -0.245 175.872 176.094 0.039 0.000 1.047 73 V CA 2.149 64.474 62.300 0.042 0.000 1.015 73 V CB -1.377 30.479 31.823 0.056 0.000 0.642 73 V HN 0.722 nan 8.190 nan 0.000 0.446 74 P HA -0.080 nan 4.420 nan 0.000 0.220 74 P C 1.730 179.065 177.300 0.058 0.000 1.148 74 P CA 1.345 64.478 63.100 0.055 0.000 0.803 74 P CB -0.289 31.448 31.700 0.063 0.000 0.782 75 C N -0.015 119.312 119.300 0.046 0.000 2.453 75 C HA -0.054 4.404 4.460 -0.003 0.000 0.277 75 C C 2.769 177.774 174.990 0.025 0.000 1.262 75 C CA 0.645 59.697 59.018 0.056 0.000 1.718 75 C CB -1.627 26.149 27.740 0.061 0.000 2.031 75 C HN 0.246 nan 8.230 nan 0.000 0.480 76 R N 1.441 121.926 120.500 -0.024 0.000 2.105 76 R HA -0.134 4.204 4.340 -0.003 0.000 0.239 76 R C 2.147 178.527 176.300 0.133 0.000 1.135 76 R CA 1.264 57.340 56.100 -0.041 0.000 0.967 76 R CB -0.297 29.922 30.300 -0.135 0.000 0.861 76 R HN 0.619 nan 8.270 nan 0.000 0.442 77 K N 0.827 121.279 120.400 0.087 0.000 2.211 77 K HA -0.169 4.149 4.320 -0.003 0.000 0.203 77 K C 1.810 178.456 176.600 0.078 0.000 1.050 77 K CA 1.548 57.887 56.287 0.087 0.000 0.945 77 K CB 0.038 32.575 32.500 0.062 0.000 0.732 77 K HN 0.489 nan 8.250 nan 0.000 0.451 78 E N 0.109 120.357 120.200 0.079 0.000 2.472 78 E HA 0.008 4.356 4.350 -0.003 0.000 0.196 78 E C 1.664 178.305 176.600 0.068 0.000 1.033 78 E CA 0.004 56.468 56.400 0.106 0.000 0.886 78 E CB 0.136 29.946 29.700 0.183 0.000 0.944 78 E HN -0.020 nan 8.360 nan 0.000 0.492 79 M N 1.208 120.806 119.600 -0.003 0.000 2.108 79 M HA -0.026 4.452 4.480 -0.003 0.000 0.261 79 M C -0.687 175.568 176.300 -0.076 0.000 1.066 79 M CA 1.068 56.297 55.300 -0.118 0.000 1.107 79 M CB -2.012 30.466 32.600 -0.204 0.000 1.356 79 M HN 0.103 nan 8.290 nan 0.000 0.406 80 P HA -0.074 nan 4.420 nan 0.000 0.216 80 P C 1.381 178.684 177.300 0.005 0.000 1.150 80 P CA 2.002 65.082 63.100 -0.033 0.000 0.837 80 P CB -0.201 31.486 31.700 -0.022 0.000 0.786 81 A N -0.783 122.069 122.820 0.053 0.000 1.933 81 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 81 A C 2.198 179.857 177.584 0.125 0.000 1.175 81 A CA 1.355 53.460 52.037 0.113 0.000 0.628 81 A CB -1.615 17.495 19.000 0.184 0.000 0.814 81 A HN 0.117 nan 8.150 nan 0.000 0.444 82 L N -0.828 120.433 121.223 0.064 0.000 2.093 82 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 82 L C 2.346 179.194 176.870 -0.037 0.000 1.085 82 L CA 1.782 56.593 54.840 -0.048 0.000 0.755 82 L CB -0.502 41.451 42.059 -0.176 0.000 0.904 82 L HN 0.491 nan 8.230 nan 0.000 0.435 83 D N -0.130 120.244 120.400 -0.043 0.000 2.144 83 D HA -0.262 4.376 4.640 -0.003 0.000 0.199 83 D C 2.131 178.432 176.300 0.002 0.000 0.984 83 D CA 1.168 55.147 54.000 -0.034 0.000 0.834 83 D CB 0.183 40.947 40.800 -0.060 0.000 0.955 83 D HN 0.271 nan 8.370 nan 0.000 0.465 84 E N -0.727 119.484 120.200 0.017 0.000 2.106 84 E HA -0.162 4.187 4.350 -0.003 0.000 0.192 84 E C 2.103 178.734 176.600 0.052 0.000 0.984 84 E CA 0.555 56.973 56.400 0.030 0.000 0.806 84 E CB -0.109 29.611 29.700 0.032 0.000 0.750 84 E HN 0.322 nan 8.360 nan 0.000 0.458 85 L N 1.356 122.624 121.223 0.075 0.000 2.046 85 L HA -0.214 4.125 4.340 -0.003 0.000 0.208 85 L C 2.456 179.401 176.870 0.124 0.000 1.077 85 L CA 2.161 57.062 54.840 0.101 0.000 0.747 85 L CB -0.713 41.427 42.059 0.135 0.000 0.896 85 L HN 0.139 nan 8.230 nan 0.000 0.432 86 Q N -0.123 119.740 119.800 0.105 0.000 2.112 86 Q HA -0.146 4.192 4.340 -0.003 0.000 0.206 86 Q C 2.077 178.137 176.000 0.100 0.000 0.987 86 Q CA 2.299 58.170 55.803 0.113 0.000 0.858 86 Q CB -0.920 27.845 28.738 0.046 0.000 0.905 86 Q HN 0.569 nan 8.270 nan 0.000 0.420 87 G N -0.272 108.566 108.800 0.064 0.000 2.448 87 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.218 87 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.218 87 G C 1.361 176.293 174.900 0.054 0.000 1.135 87 G CA 0.516 45.645 45.100 0.050 0.000 0.784 87 G HN 0.134 nan 8.290 nan 0.000 0.543 88 K N -0.121 120.313 120.400 0.058 0.000 2.186 88 K HA 0.260 4.578 4.320 -0.003 0.000 0.202 88 K C 2.035 178.663 176.600 0.047 0.000 1.052 88 K CA 0.508 56.820 56.287 0.042 0.000 0.965 88 K CB -0.011 32.505 32.500 0.027 0.000 0.746 88 K HN 0.357 nan 8.250 nan 0.000 0.457 89 L N -0.207 121.069 121.223 0.089 0.000 2.878 89 L HA 0.195 4.533 4.340 -0.003 0.000 0.253 89 L C 0.741 177.783 176.870 0.287 0.000 1.135 89 L CA -0.218 54.684 54.840 0.103 0.000 0.943 89 L CB 0.606 42.599 42.059 -0.110 0.000 1.307 89 L HN -0.124 nan 8.230 nan 0.000 0.545 90 S N 0.427 116.298 115.700 0.284 0.000 2.552 90 S HA 0.450 4.919 4.470 -0.003 0.000 0.289 90 S C 0.286 174.980 174.600 0.156 0.000 1.304 90 S CA 0.700 59.034 58.200 0.224 0.000 1.063 90 S CB 0.438 63.711 63.200 0.121 0.000 0.848 90 S HN 0.433 nan 8.310 nan 0.000 0.499 91 G N 4.415 113.300 108.800 0.142 0.000 2.341 91 G HA2 0.366 4.324 3.960 -0.003 0.000 0.299 91 G HA3 0.366 4.324 3.960 -0.003 0.000 0.299 91 G C -2.778 172.178 174.900 0.095 0.000 1.274 91 G CA -0.552 44.611 45.100 0.105 0.000 0.853 91 G HN 0.382 nan 8.290 nan 0.000 0.493 92 P HA -0.001 nan 4.420 nan 0.000 0.221 92 P C 0.967 178.313 177.300 0.077 0.000 1.145 92 P CA 1.381 64.519 63.100 0.064 0.000 0.795 92 P CB 0.041 31.772 31.700 0.050 0.000 0.775 93 N N -3.185 115.579 118.700 0.107 0.000 2.184 93 N HA 0.193 4.931 4.740 -0.003 0.000 0.206 93 N C -0.366 175.266 175.510 0.205 0.000 1.151 93 N CA -0.239 52.887 53.050 0.125 0.000 0.878 93 N CB 0.450 39.003 38.487 0.111 0.000 1.014 93 N HN 0.048 nan 8.380 nan 0.000 0.512 94 F N 0.898 120.869 119.950 0.034 0.000 2.641 94 F HA 0.447 4.971 4.527 -0.005 0.000 0.308 94 F C -1.751 174.069 175.800 0.033 0.000 1.105 94 F CA -0.588 57.427 58.000 0.025 0.000 0.964 94 F CB 1.702 40.709 39.000 0.012 0.000 1.294 94 F HN -0.278 nan 8.300 nan 0.000 0.442 95 E N 2.904 122.411 120.200 -1.155 0.000 2.372 95 E HA 0.483 4.831 4.350 -0.003 0.000 0.279 95 E C -1.801 174.170 176.600 -1.049 0.000 0.946 95 E CA -0.939 54.991 56.400 -0.784 0.000 0.769 95 E CB 2.862 32.403 29.700 -0.265 0.000 1.230 95 E HN 0.419 nan 8.360 nan 0.000 0.442 96 V N 2.704 122.286 119.914 -0.553 0.000 2.461 96 V HA 0.220 4.338 4.120 -0.003 0.000 0.275 96 V C -0.257 175.668 176.094 -0.281 0.000 1.047 96 V CA -0.441 61.640 62.300 -0.365 0.000 0.955 96 V CB 1.315 33.038 31.823 -0.166 0.000 0.988 96 V HN 0.397 nan 8.190 nan 0.000 0.471 97 V N 5.111 124.796 119.914 -0.383 0.000 2.266 97 V HA 0.551 4.669 4.120 -0.003 0.000 0.271 97 V C 0.476 176.393 176.094 -0.296 0.000 1.032 97 V CA -0.539 61.491 62.300 -0.449 0.000 0.806 97 V CB 1.154 32.422 31.823 -0.925 0.000 1.052 97 V HN 0.924 nan 8.190 nan 0.000 0.449 98 A N 6.611 129.410 122.820 -0.034 0.000 2.269 98 A HA 0.792 5.110 4.320 -0.003 0.000 0.302 98 A C -0.335 177.376 177.584 0.211 0.000 1.266 98 A CA -0.271 51.796 52.037 0.050 0.000 0.894 98 A CB 0.095 19.099 19.000 0.007 0.000 1.147 98 A HN 0.764 nan 8.150 nan 0.000 0.537 99 I N 3.623 124.235 120.570 0.071 0.000 2.330 99 I HA 0.185 4.353 4.170 -0.003 0.000 0.289 99 I C 0.391 176.431 176.117 -0.128 0.000 1.001 99 I CA -0.526 60.731 61.300 -0.072 0.000 1.193 99 I CB 1.250 39.014 38.000 -0.393 0.000 1.345 99 I HN 0.726 nan 8.210 nan 0.000 0.461 100 N N 7.464 125.974 118.700 -0.316 0.000 2.529 100 N HA 0.242 4.980 4.740 -0.003 0.000 0.278 100 N C 0.135 175.330 175.510 -0.524 0.000 1.146 100 N CA -0.182 52.309 53.050 -0.930 0.000 0.980 100 N CB 1.393 39.360 38.487 -0.867 0.000 1.124 100 N HN 0.720 nan 8.380 nan 0.000 0.458 101 I N -1.073 119.176 120.570 -0.536 0.000 3.707 101 I HA 0.375 4.543 4.170 -0.003 0.000 0.330 101 I C -0.756 175.265 176.117 -0.160 0.000 1.572 101 I CA -0.740 60.413 61.300 -0.245 0.000 1.104 101 I CB 0.029 37.955 38.000 -0.124 0.000 1.240 101 I HN 0.103 nan 8.210 nan 0.000 0.475 102 D N 2.546 122.798 120.400 -0.247 0.000 2.443 102 D HA 0.111 4.749 4.640 -0.003 0.000 0.239 102 D C 1.483 177.798 176.300 0.025 0.000 1.136 102 D CA 0.912 54.875 54.000 -0.062 0.000 0.879 102 D CB 1.504 42.234 40.800 -0.116 0.000 1.195 102 D HN 0.453 nan 8.370 nan 0.000 0.443 103 T N -0.996 113.612 114.554 0.090 0.000 2.955 103 T HA 0.121 4.469 4.350 -0.003 0.000 0.251 103 T C 1.616 176.341 174.700 0.042 0.000 1.002 103 T CA -0.281 61.851 62.100 0.053 0.000 0.970 103 T CB 0.339 69.234 68.868 0.044 0.000 1.091 103 T HN 0.167 nan 8.240 nan 0.000 0.495 104 R N 1.590 122.122 120.500 0.054 0.000 2.051 104 R HA 0.097 4.435 4.340 -0.003 0.000 0.225 104 R C -0.167 176.154 176.300 0.034 0.000 1.155 104 R CA 1.490 57.611 56.100 0.036 0.000 0.945 104 R CB 0.045 30.368 30.300 0.038 0.000 0.840 104 R HN 0.318 nan 8.270 nan 0.000 0.432 105 D N -0.697 119.728 120.400 0.041 0.000 2.440 105 D HA 0.202 4.841 4.640 -0.003 0.000 0.252 105 D C -2.174 174.149 176.300 0.039 0.000 1.180 105 D CA -2.377 51.644 54.000 0.036 0.000 0.894 105 D CB 1.848 42.669 40.800 0.034 0.000 1.111 105 D HN -0.113 nan 8.370 nan 0.000 0.544 106 P HA -0.087 nan 4.420 nan 0.000 0.223 106 P C 0.764 178.096 177.300 0.054 0.000 1.144 106 P CA 0.753 63.896 63.100 0.071 0.000 0.783 106 P CB 0.505 32.251 31.700 0.077 0.000 0.771 107 E N -0.921 119.294 120.200 0.026 0.000 2.385 107 E HA -0.023 4.326 4.350 -0.003 0.000 0.194 107 E C 1.835 178.434 176.600 -0.003 0.000 1.013 107 E CA 0.531 56.930 56.400 -0.001 0.000 0.866 107 E CB -0.340 29.363 29.700 0.005 0.000 0.832 107 E HN 0.080 nan 8.360 nan 0.000 0.500 108 K N 0.186 120.599 120.400 0.022 0.000 2.026 108 K HA -0.090 4.229 4.320 -0.003 0.000 0.208 108 K C -0.966 175.684 176.600 0.084 0.000 1.048 108 K CA 1.428 57.743 56.287 0.047 0.000 0.929 108 K CB -0.550 31.976 32.500 0.043 0.000 0.713 108 K HN 0.093 nan 8.250 nan 0.000 0.439 109 P HA -0.120 nan 4.420 nan 0.000 0.219 109 P C 0.365 177.744 177.300 0.132 0.000 1.150 109 P CA 1.389 64.598 63.100 0.182 0.000 0.814 109 P CB 0.103 31.862 31.700 0.098 0.000 0.787 110 K N -0.816 119.476 120.400 -0.181 0.000 2.026 110 K HA -0.068 4.250 4.320 -0.003 0.000 0.208 110 K C 2.025 178.576 176.600 -0.082 0.000 1.048 110 K CA 1.827 57.933 56.287 -0.302 0.000 0.929 110 K CB -0.961 31.342 32.500 -0.329 0.000 0.713 110 K HN 0.120 nan 8.250 nan 0.000 0.439 111 T N 1.158 115.707 114.554 -0.008 0.000 2.746 111 T HA -0.155 4.193 4.350 -0.003 0.000 0.267 111 T C 1.494 176.233 174.700 0.066 0.000 1.039 111 T CA 1.186 63.299 62.100 0.022 0.000 1.142 111 T CB -0.365 68.528 68.868 0.042 0.000 0.866 111 T HN 0.192 nan 8.240 nan 0.000 0.444 112 F N 2.012 121.976 119.950 0.024 0.000 2.095 112 F HA -0.065 4.460 4.527 -0.004 0.000 0.298 112 F C 1.902 177.712 175.800 0.016 0.000 1.104 112 F CA 1.190 59.222 58.000 0.053 0.000 1.232 112 F CB -0.565 38.525 39.000 0.150 0.000 0.987 112 F HN 0.037 nan 8.300 nan 0.000 0.475 113 L N 0.167 121.363 121.223 -0.046 0.000 2.046 113 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 113 L C 2.680 179.421 176.870 -0.215 0.000 1.077 113 L CA 1.575 56.298 54.840 -0.194 0.000 0.747 113 L CB -0.813 41.244 42.059 -0.003 0.000 0.896 113 L HN 0.125 nan 8.230 nan 0.000 0.432 114 K N 0.568 120.884 120.400 -0.139 0.000 2.025 114 K HA -0.190 4.129 4.320 -0.003 0.000 0.207 114 K C 1.905 178.423 176.600 -0.136 0.000 1.049 114 K CA 1.566 57.783 56.287 -0.116 0.000 0.933 114 K CB 0.016 32.469 32.500 -0.079 0.000 0.714 114 K HN 0.378 nan 8.250 nan 0.000 0.438 115 E N -0.370 119.739 120.200 -0.152 0.000 2.204 115 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 115 E C 1.498 177.979 176.600 -0.200 0.000 0.989 115 E CA 0.829 57.144 56.400 -0.142 0.000 0.824 115 E CB 0.040 29.679 29.700 -0.102 0.000 0.756 115 E HN 0.321 nan 8.360 nan 0.000 0.477 116 A N 1.069 123.691 122.820 -0.330 0.000 2.251 116 A HA -0.040 4.278 4.320 -0.003 0.000 0.209 116 A C 0.784 178.233 177.584 -0.225 0.000 1.187 116 A CA 0.088 51.917 52.037 -0.346 0.000 0.823 116 A CB -0.371 18.250 19.000 -0.632 0.000 0.846 116 A HN 0.410 nan 8.150 nan 0.000 0.486 117 N N -0.642 117.950 118.700 -0.180 0.000 2.738 117 N HA -0.140 4.598 4.740 -0.003 0.000 0.249 117 N C -1.082 174.357 175.510 -0.119 0.000 1.047 117 N CA 0.156 53.133 53.050 -0.122 0.000 0.707 117 N CB -0.961 37.472 38.487 -0.090 0.000 0.937 117 N HN 0.449 nan 8.380 nan 0.000 0.545 118 L N 1.580 122.715 121.223 -0.147 0.000 2.283 118 L HA 0.301 4.639 4.340 -0.003 0.000 0.281 118 L C 1.482 178.300 176.870 -0.086 0.000 1.033 118 L CA -0.256 54.510 54.840 -0.123 0.000 0.848 118 L CB 1.353 43.310 42.059 -0.171 0.000 1.226 118 L HN 0.239 nan 8.230 nan 0.000 0.429 119 T N -2.468 112.051 114.554 -0.058 0.000 2.975 119 T HA 0.110 4.458 4.350 -0.003 0.000 0.257 119 T C 1.554 176.240 174.700 -0.024 0.000 1.003 119 T CA -0.319 61.758 62.100 -0.038 0.000 0.932 119 T CB 0.170 69.017 68.868 -0.034 0.000 1.087 119 T HN 0.391 nan 8.240 nan 0.000 0.512 120 R N 0.870 121.358 120.500 -0.021 0.000 2.189 120 R HA 0.335 4.674 4.340 -0.003 0.000 0.218 120 R C 1.834 178.136 176.300 0.004 0.000 1.074 120 R CA 0.636 56.734 56.100 -0.004 0.000 0.991 120 R CB -0.484 29.818 30.300 0.003 0.000 0.883 120 R HN 0.346 nan 8.270 nan 0.000 0.457 121 L N 0.060 121.278 121.223 -0.009 0.000 2.478 121 L HA 0.117 4.455 4.340 -0.003 0.000 0.223 121 L C 1.288 178.147 176.870 -0.019 0.000 1.140 121 L CA 0.331 55.176 54.840 0.008 0.000 0.842 121 L CB -0.710 41.341 42.059 -0.014 0.000 0.953 121 L HN 0.389 nan 8.230 nan 0.000 0.452 122 G N 0.274 109.044 108.800 -0.050 0.000 2.552 122 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.265 122 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.265 122 G C -0.568 174.316 174.900 -0.026 0.000 1.234 122 G CA 0.339 45.360 45.100 -0.131 0.000 0.944 122 G HN 0.201 nan 8.290 nan 0.000 0.568 123 Y N 0.491 120.597 120.300 -0.323 0.000 2.520 123 Y HA 0.618 5.166 4.550 -0.004 0.000 0.339 123 Y C -0.378 175.449 175.900 -0.122 0.000 1.113 123 Y CA -1.835 56.199 58.100 -0.110 0.000 1.255 123 Y CB -0.264 38.192 38.460 -0.007 0.000 1.099 123 Y HN 0.488 nan 8.280 nan 0.000 0.628 124 F N 3.033 122.929 119.950 -0.091 0.000 2.418 124 F HA 0.391 4.916 4.527 -0.004 0.000 0.341 124 F C 0.321 175.895 175.800 -0.378 0.000 1.120 124 F CA 0.100 58.034 58.000 -0.109 0.000 1.232 124 F CB 0.891 39.900 39.000 0.014 0.000 1.175 124 F HN 0.562 nan 8.300 nan 0.000 0.569 125 N N -0.740 117.922 118.700 -0.063 0.000 2.504 125 N HA 0.409 5.147 4.740 -0.003 0.000 0.268 125 N C -2.361 173.151 175.510 0.004 0.000 1.184 125 N CA -0.976 51.947 53.050 -0.211 0.000 0.875 125 N CB 1.952 40.136 38.487 -0.504 0.000 1.630 125 N HN 0.367 nan 8.380 nan 0.000 0.486 126 D N 0.499 120.884 120.400 -0.025 0.000 2.389 126 D HA 0.208 4.846 4.640 -0.003 0.000 0.256 126 D C -0.358 175.948 176.300 0.009 0.000 1.239 126 D CA -0.319 53.707 54.000 0.043 0.000 0.925 126 D CB 1.412 42.258 40.800 0.077 0.000 1.145 126 D HN 0.608 nan 8.370 nan 0.000 0.542 127 Q N 1.534 121.347 119.800 0.022 0.000 2.515 127 Q HA -0.000 4.338 4.340 -0.003 0.000 0.212 127 Q C 0.982 177.000 176.000 0.031 0.000 0.970 127 Q CA 0.622 56.439 55.803 0.023 0.000 0.941 127 Q CB 0.557 29.315 28.738 0.034 0.000 0.998 127 Q HN 0.235 nan 8.270 nan 0.000 0.518 128 K N -0.585 119.838 120.400 0.038 0.000 2.361 128 K HA 0.210 4.528 4.320 -0.003 0.000 0.194 128 K C 0.933 177.564 176.600 0.052 0.000 1.032 128 K CA 0.580 56.892 56.287 0.042 0.000 1.048 128 K CB 0.655 33.182 32.500 0.045 0.000 0.842 128 K HN 0.117 nan 8.250 nan 0.000 0.526 129 A N 1.681 124.534 122.820 0.055 0.000 2.829 129 A HA -0.306 4.012 4.320 -0.003 0.000 0.267 129 A C 1.425 179.081 177.584 0.121 0.000 1.370 129 A CA 1.831 53.916 52.037 0.079 0.000 0.900 129 A CB -2.097 16.950 19.000 0.079 0.000 1.044 129 A HN 0.420 nan 8.150 nan 0.000 0.691 130 K N -0.061 120.397 120.400 0.096 0.000 2.209 130 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 130 K C 1.872 178.533 176.600 0.101 0.000 1.048 130 K CA 1.810 58.154 56.287 0.095 0.000 0.940 130 K CB -0.427 32.115 32.500 0.070 0.000 0.729 130 K HN 1.160 nan 8.250 nan 0.000 0.451 131 V N -0.929 119.044 119.914 0.099 0.000 2.490 131 V HA -0.194 3.924 4.120 -0.003 0.000 0.250 131 V C 1.987 178.126 176.094 0.074 0.000 1.061 131 V CA 1.496 63.838 62.300 0.069 0.000 1.064 131 V CB -0.991 30.850 31.823 0.029 0.000 0.670 131 V HN 0.259 nan 8.190 nan 0.000 0.461 132 F N 1.421 121.373 119.950 0.002 0.000 2.113 132 F HA -0.070 4.455 4.527 -0.004 0.000 0.297 132 F C 2.617 178.429 175.800 0.019 0.000 1.103 132 F CA 2.100 60.109 58.000 0.015 0.000 1.248 132 F CB -0.248 38.778 39.000 0.043 0.000 0.999 132 F HN 0.087 nan 8.300 nan 0.000 0.475 133 Q N 0.534 120.436 119.800 0.169 0.000 2.124 133 Q HA -0.193 4.145 4.340 -0.003 0.000 0.202 133 Q C 1.874 177.854 176.000 -0.034 0.000 0.977 133 Q CA 1.704 57.548 55.803 0.069 0.000 0.850 133 Q CB -0.802 28.002 28.738 0.110 0.000 0.901 133 Q HN 0.484 nan 8.270 nan 0.000 0.429 134 D N 0.296 120.683 120.400 -0.021 0.000 2.117 134 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 134 D C 2.088 178.339 176.300 -0.081 0.000 0.987 134 D CA 0.775 54.755 54.000 -0.033 0.000 0.829 134 D CB -0.124 40.672 40.800 -0.006 0.000 0.961 134 D HN 0.220 nan 8.370 nan 0.000 0.460 135 L N 0.388 121.527 121.223 -0.141 0.000 2.156 135 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 135 L C 2.433 179.167 176.870 -0.226 0.000 1.095 135 L CA 0.698 55.432 54.840 -0.176 0.000 0.770 135 L CB -0.218 41.717 42.059 -0.208 0.000 0.914 135 L HN -0.018 nan 8.230 nan 0.000 0.439 136 K N 0.781 120.984 120.400 -0.328 0.000 2.097 136 K HA -0.174 4.144 4.320 -0.003 0.000 0.206 136 K C 2.070 178.591 176.600 -0.131 0.000 1.049 136 K CA 1.301 57.417 56.287 -0.285 0.000 0.933 136 K CB -0.046 32.276 32.500 -0.297 0.000 0.717 136 K HN 0.255 nan 8.250 nan 0.000 0.442 137 A N 1.305 124.068 122.820 -0.095 0.000 2.070 137 A HA -0.077 4.241 4.320 -0.003 0.000 0.220 137 A C 1.811 179.368 177.584 -0.045 0.000 1.159 137 A CA 1.371 53.378 52.037 -0.051 0.000 0.656 137 A CB -0.623 18.357 19.000 -0.033 0.000 0.800 137 A HN 0.575 nan 8.150 nan 0.000 0.453 138 I N -5.331 115.204 120.570 -0.058 0.000 3.941 138 I HA 0.542 4.710 4.170 -0.003 0.000 0.335 138 I C 0.990 177.080 176.117 -0.045 0.000 1.402 138 I CA 0.331 61.605 61.300 -0.043 0.000 1.112 138 I CB -0.066 37.911 38.000 -0.038 0.000 1.043 138 I HN 0.234 nan 8.210 nan 0.000 0.395 139 G N 2.401 111.167 108.800 -0.057 0.000 2.176 139 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.252 139 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.252 139 G C 0.506 175.374 174.900 -0.054 0.000 1.024 139 G CA -0.067 45.004 45.100 -0.049 0.000 0.755 139 G HN 0.407 nan 8.290 nan 0.000 0.507 140 R N -0.543 119.906 120.500 -0.085 0.000 2.629 140 R HA 0.603 4.942 4.340 -0.003 0.000 0.386 140 R C 0.572 176.796 176.300 -0.127 0.000 1.071 140 R CA 0.524 56.576 56.100 -0.080 0.000 1.104 140 R CB 0.642 30.901 30.300 -0.068 0.000 1.370 140 R HN 1.080 nan 8.270 nan 0.000 0.574 141 A N 1.046 123.747 122.820 -0.198 0.000 2.745 141 A HA 0.428 4.746 4.320 -0.003 0.000 0.301 141 A C 0.349 177.829 177.584 -0.173 0.000 1.188 141 A CA -0.443 51.408 52.037 -0.311 0.000 0.746 141 A CB 0.346 18.832 19.000 -0.858 0.000 1.207 141 A HN 0.207 nan 8.150 nan 0.000 0.432 142 L N 1.352 122.583 121.223 0.014 0.000 2.640 142 L HA 0.473 4.811 4.340 -0.003 0.000 0.230 142 L C 1.164 178.150 176.870 0.193 0.000 1.123 142 L CA 0.708 55.600 54.840 0.087 0.000 0.900 142 L CB 0.353 42.447 42.059 0.057 0.000 1.146 142 L HN 0.822 nan 8.230 nan 0.000 0.484 143 G N -0.609 108.368 108.800 0.296 0.000 2.335 143 G HA2 0.378 4.336 3.960 -0.003 0.000 0.291 143 G HA3 0.378 4.336 3.960 -0.003 0.000 0.291 143 G C -1.732 173.377 174.900 0.349 0.000 1.261 143 G CA -0.623 44.662 45.100 0.308 0.000 0.871 143 G HN -0.233 nan 8.290 nan 0.000 0.491 144 M N 1.645 121.388 119.600 0.237 0.000 2.393 144 M HA 0.432 4.910 4.480 -0.003 0.000 0.299 144 M C -2.568 173.816 176.300 0.139 0.000 1.103 144 M CA -1.945 53.471 55.300 0.194 0.000 0.910 144 M CB 1.794 34.477 32.600 0.139 0.000 1.659 144 M HN 0.428 nan 8.290 nan 0.000 0.445 145 P HA 0.353 nan 4.420 nan 0.000 0.274 145 P C -0.730 176.673 177.300 0.172 0.000 1.246 145 P CA -0.134 63.054 63.100 0.146 0.000 0.795 145 P CB 0.679 32.471 31.700 0.153 0.000 1.006 146 T N 0.566 115.221 114.554 0.169 0.000 2.841 146 T HA 0.486 4.834 4.350 -0.003 0.000 0.283 146 T C -0.563 174.191 174.700 0.090 0.000 1.000 146 T CA -0.297 61.881 62.100 0.131 0.000 0.977 146 T CB 0.796 69.725 68.868 0.102 0.000 0.979 146 T HN 0.269 nan 8.240 nan 0.000 0.446 147 S N 1.582 117.340 115.700 0.097 0.000 2.538 147 S HA 0.707 5.175 4.470 -0.003 0.000 0.288 147 S C -0.873 173.744 174.600 0.029 0.000 1.108 147 S CA -0.723 57.493 58.200 0.026 0.000 0.971 147 S CB 1.720 64.919 63.200 -0.000 0.000 1.041 147 S HN 0.498 nan 8.310 nan 0.000 0.483 148 V N 3.163 123.053 119.914 -0.039 0.000 2.588 148 V HA 0.470 4.589 4.120 -0.003 0.000 0.304 148 V C -0.731 175.342 176.094 -0.034 0.000 1.042 148 V CA -0.775 61.513 62.300 -0.019 0.000 0.877 148 V CB 1.643 33.442 31.823 -0.041 0.000 0.996 148 V HN 0.758 nan 8.190 nan 0.000 0.425 149 L N 6.503 127.737 121.223 0.018 0.000 2.281 149 L HA 0.620 4.958 4.340 -0.003 0.000 0.285 149 L C -0.388 176.495 176.870 0.022 0.000 1.074 149 L CA 0.485 55.346 54.840 0.035 0.000 0.817 149 L CB 1.225 43.334 42.059 0.084 0.000 1.168 149 L HN 0.480 nan 8.230 nan 0.000 0.434 150 V N 4.788 124.708 119.914 0.010 0.000 2.604 150 V HA 0.418 4.536 4.120 -0.003 0.000 0.305 150 V C -0.337 175.772 176.094 0.024 0.000 1.043 150 V CA -0.913 61.386 62.300 -0.001 0.000 0.888 150 V CB 1.765 33.563 31.823 -0.041 0.000 0.995 150 V HN 0.859 nan 8.190 nan 0.000 0.429 151 D N 5.390 125.807 120.400 0.027 0.000 2.411 151 D HA 0.280 4.918 4.640 -0.003 0.000 0.251 151 D C -2.068 174.253 176.300 0.036 0.000 1.201 151 D CA -2.082 51.941 54.000 0.039 0.000 0.996 151 D CB 1.131 41.952 40.800 0.034 0.000 1.101 151 D HN 0.217 nan 8.370 nan 0.000 0.504 152 P HA -0.079 nan 4.420 nan 0.000 0.226 152 P C 0.768 178.088 177.300 0.032 0.000 1.146 152 P CA 1.067 64.191 63.100 0.040 0.000 0.773 152 P CB 0.143 31.867 31.700 0.041 0.000 0.772 153 Q N -1.621 118.195 119.800 0.027 0.000 2.247 153 Q HA 0.239 4.578 4.340 -0.003 0.000 0.204 153 Q C 1.181 177.193 176.000 0.020 0.000 0.872 153 Q CA 0.414 56.230 55.803 0.021 0.000 0.951 153 Q CB -0.106 28.642 28.738 0.017 0.000 1.099 153 Q HN 0.231 nan 8.270 nan 0.000 0.501 154 G N 0.776 109.589 108.800 0.022 0.000 2.147 154 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.244 154 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.244 154 G C 0.196 175.101 174.900 0.009 0.000 1.005 154 G CA 0.228 45.337 45.100 0.017 0.000 0.713 154 G HN 0.378 nan 8.290 nan 0.000 0.515 155 c N 0.127 118.733 118.600 0.010 0.000 2.370 155 c HA 0.622 5.191 4.570 -0.003 0.000 0.354 155 c C 0.913 175.007 174.090 0.007 0.000 1.218 155 c CA -0.936 55.397 56.329 0.008 0.000 2.154 155 c CB 1.476 43.992 42.510 0.011 0.000 2.391 155 c HN 0.586 nan 8.230 nan 0.000 0.540 156 E N 1.011 121.213 120.200 0.004 0.000 2.366 156 E HA 0.115 4.464 4.350 -0.003 0.000 0.266 156 E C 0.082 176.691 176.600 0.015 0.000 1.015 156 E CA 0.096 56.500 56.400 0.006 0.000 0.906 156 E CB 0.434 30.135 29.700 0.003 0.000 0.979 156 E HN 0.588 nan 8.360 nan 0.000 0.443 157 I N 3.176 123.760 120.570 0.022 0.000 2.729 157 I HA 0.196 4.364 4.170 -0.003 0.000 0.256 157 I C 0.639 176.776 176.117 0.033 0.000 1.115 157 I CA 0.377 61.695 61.300 0.030 0.000 1.446 157 I CB 0.406 38.429 38.000 0.039 0.000 1.176 157 I HN 0.489 nan 8.210 nan 0.000 0.446 158 A N -0.430 122.414 122.820 0.040 0.000 2.608 158 A HA 0.737 5.055 4.320 -0.003 0.000 0.292 158 A C -0.880 176.737 177.584 0.055 0.000 1.066 158 A CA -0.352 51.713 52.037 0.048 0.000 0.676 158 A CB 1.308 20.345 19.000 0.062 0.000 1.277 158 A HN -0.040 nan 8.150 nan 0.000 0.413 159 T N 1.163 115.750 114.554 0.056 0.000 2.893 159 T HA 0.616 4.964 4.350 -0.003 0.000 0.293 159 T C -0.970 173.779 174.700 0.083 0.000 1.027 159 T CA -0.171 61.966 62.100 0.062 0.000 0.988 159 T CB 1.298 70.184 68.868 0.030 0.000 1.043 159 T HN 0.776 nan 8.240 nan 0.000 0.461 160 I N 2.232 122.876 120.570 0.123 0.000 2.406 160 I HA 0.698 4.866 4.170 -0.003 0.000 0.290 160 I C -0.337 175.848 176.117 0.114 0.000 0.999 160 I CA -1.058 60.316 61.300 0.124 0.000 1.124 160 I CB 1.050 39.155 38.000 0.176 0.000 1.289 160 I HN 0.751 nan 8.210 nan 0.000 0.441 161 A N 6.162 129.032 122.820 0.082 0.000 3.016 161 A HA 0.769 5.087 4.320 -0.003 0.000 0.303 161 A C 0.197 177.833 177.584 0.087 0.000 1.507 161 A CA 0.369 52.457 52.037 0.085 0.000 1.196 161 A CB -0.695 18.344 19.000 0.065 0.000 1.169 161 A HN 1.142 nan 8.150 nan 0.000 0.544 162 G N 1.439 110.306 108.800 0.111 0.000 2.368 162 G HA2 0.362 4.320 3.960 -0.003 0.000 0.302 162 G HA3 0.362 4.320 3.960 -0.003 0.000 0.302 162 G C -3.610 171.364 174.900 0.124 0.000 1.329 162 G CA -0.528 44.631 45.100 0.098 0.000 0.935 162 G HN 0.321 nan 8.290 nan 0.000 0.590 163 P HA 0.677 nan 4.420 nan 0.000 0.278 163 P C -0.419 176.835 177.300 -0.077 0.000 1.258 163 P CA 0.072 63.232 63.100 0.101 0.000 0.811 163 P CB 1.968 33.713 31.700 0.074 0.000 1.063 164 A N 0.513 123.180 122.820 -0.254 0.000 2.587 164 A HA 0.443 4.761 4.320 -0.003 0.000 0.293 164 A C -0.609 176.600 177.584 -0.625 0.000 1.087 164 A CA -0.586 51.053 52.037 -0.663 0.000 0.692 164 A CB 0.979 19.172 19.000 -1.345 0.000 1.291 164 A HN 0.409 nan 8.150 nan 0.000 0.407 165 E N 1.555 121.488 120.200 -0.445 0.000 1.775 165 E HA 0.054 4.402 4.350 -0.003 0.000 0.266 165 E C -0.347 176.111 176.600 -0.237 0.000 1.191 165 E CA 0.133 56.390 56.400 -0.239 0.000 1.048 165 E CB -0.149 29.460 29.700 -0.152 0.000 1.081 165 E HN 0.684 nan 8.360 nan 0.000 0.434 166 W N 0.955 122.243 121.300 -0.021 0.000 2.699 166 W HA -0.013 4.642 4.660 -0.008 0.000 0.249 166 W C 1.772 178.276 176.519 -0.024 0.000 1.280 166 W CA 0.431 57.764 57.345 -0.020 0.000 1.345 166 W CB 0.361 29.817 29.460 -0.007 0.000 1.128 166 W HN 0.454 nan 8.180 nan 0.000 0.642 167 A N -0.089 122.826 122.820 0.157 0.000 2.348 167 A HA 0.173 4.491 4.320 -0.003 0.000 0.224 167 A C 1.222 178.825 177.584 0.031 0.000 1.227 167 A CA 0.269 52.360 52.037 0.090 0.000 0.885 167 A CB -0.745 18.297 19.000 0.071 0.000 0.933 167 A HN 0.028 nan 8.150 nan 0.000 0.506 168 S N -0.609 115.090 115.700 -0.000 0.000 2.589 168 S HA 0.150 4.619 4.470 -0.003 0.000 0.265 168 S C 0.750 175.331 174.600 -0.032 0.000 1.342 168 S CA 0.148 58.329 58.200 -0.032 0.000 1.005 168 S CB 0.777 63.933 63.200 -0.074 0.000 0.909 168 S HN 0.426 nan 8.310 nan 0.000 0.555 169 E N 0.655 120.835 120.200 -0.033 0.000 2.085 169 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 169 E C 1.289 177.858 176.600 -0.051 0.000 0.994 169 E CA 1.642 58.023 56.400 -0.031 0.000 0.801 169 E CB -0.169 29.520 29.700 -0.019 0.000 0.743 169 E HN 0.685 nan 8.360 nan 0.000 0.453 170 D N 0.204 120.552 120.400 -0.086 0.000 2.097 170 D HA -0.157 4.482 4.640 -0.003 0.000 0.195 170 D C 1.835 178.053 176.300 -0.137 0.000 0.989 170 D CA 1.328 55.234 54.000 -0.156 0.000 0.827 170 D CB -0.272 40.378 40.800 -0.250 0.000 0.966 170 D HN 0.168 nan 8.370 nan 0.000 0.456 171 A N 0.792 123.546 122.820 -0.110 0.000 1.873 171 A HA -0.098 4.220 4.320 -0.003 0.000 0.215 171 A C 2.450 180.032 177.584 -0.002 0.000 1.186 171 A CA 0.846 52.854 52.037 -0.048 0.000 0.616 171 A CB -0.800 18.190 19.000 -0.016 0.000 0.823 171 A HN 0.186 nan 8.150 nan 0.000 0.442 172 L N -0.536 120.678 121.223 -0.016 0.000 2.046 172 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 172 L C 2.645 179.480 176.870 -0.058 0.000 1.077 172 L CA 1.969 56.785 54.840 -0.040 0.000 0.747 172 L CB -0.443 41.597 42.059 -0.032 0.000 0.896 172 L HN 0.482 nan 8.230 nan 0.000 0.432 173 K N 0.741 121.113 120.400 -0.047 0.000 2.057 173 K HA -0.212 4.106 4.320 -0.003 0.000 0.206 173 K C 2.235 178.810 176.600 -0.042 0.000 1.050 173 K CA 1.302 57.566 56.287 -0.040 0.000 0.935 173 K CB -0.080 32.404 32.500 -0.027 0.000 0.715 173 K HN 0.200 nan 8.250 nan 0.000 0.439 174 L N 1.074 122.269 121.223 -0.046 0.000 2.017 174 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 174 L C 2.181 179.030 176.870 -0.035 0.000 1.073 174 L CA 1.262 56.084 54.840 -0.031 0.000 0.745 174 L CB -0.139 41.903 42.059 -0.028 0.000 0.894 174 L HN 0.235 nan 8.230 nan 0.000 0.432 175 I N -0.659 119.874 120.570 -0.061 0.000 2.252 175 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 175 I C 2.696 178.697 176.117 -0.192 0.000 1.102 175 I CA 1.093 62.304 61.300 -0.149 0.000 1.385 175 I CB -0.362 37.475 38.000 -0.271 0.000 1.064 175 I HN 0.247 nan 8.210 nan 0.000 0.414 176 R N 0.860 121.263 120.500 -0.161 0.000 2.083 176 R HA -0.159 4.179 4.340 -0.003 0.000 0.237 176 R C 2.460 178.721 176.300 -0.065 0.000 1.137 176 R CA 1.595 57.623 56.100 -0.121 0.000 0.951 176 R CB -0.559 29.692 30.300 -0.083 0.000 0.851 176 R HN 0.362 nan 8.270 nan 0.000 0.434 177 A N 1.280 124.073 122.820 -0.044 0.000 1.940 177 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 177 A C 2.355 179.933 177.584 -0.009 0.000 1.176 177 A CA 1.759 53.785 52.037 -0.018 0.000 0.631 177 A CB -0.517 18.478 19.000 -0.008 0.000 0.814 177 A HN 0.417 nan 8.150 nan 0.000 0.446 178 A N -1.279 121.533 122.820 -0.013 0.000 1.968 178 A HA 0.002 4.320 4.320 -0.003 0.000 0.217 178 A C 2.273 179.870 177.584 0.021 0.000 1.169 178 A CA 2.073 54.116 52.037 0.010 0.000 0.638 178 A CB -0.969 18.044 19.000 0.022 0.000 0.812 178 A HN 0.423 nan 8.150 nan 0.000 0.446 179 T N 0.034 114.591 114.554 0.004 0.000 2.732 179 T HA 0.149 4.497 4.350 -0.003 0.000 0.261 179 T C 1.312 176.032 174.700 0.034 0.000 1.040 179 T CA 1.008 63.129 62.100 0.035 0.000 1.145 179 T CB -0.570 68.301 68.868 0.005 0.000 0.866 179 T HN 0.547 nan 8.240 nan 0.000 0.427 180 G N 0.000 108.808 108.800 0.014 0.000 5.446 180 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 180 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 180 G CA 0.000 45.109 45.100 0.016 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925