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 2w4u_1_8 DATA FIRST_RESID 3 DATA SEQUENCE EEKKRRAATA RRQHLKSAML QLAVTEIEKE AAAKEVEKQN YLAEHSPPLS DATA SEQUENCE LPGSMQELQE LSKKLHAKID SVDEERYDTE VKLQKTIKEL EDLSQKLFDL DATA SEQUENCE RGKFKRPPLR RVRMSADAML RALLGSKHKV NMDLRANLKQ V 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 -0.000 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 E N 0.688 120.888 120.200 -0.000 0.000 2.170 4 E HA -0.320 4.030 4.350 -0.000 0.000 0.214 4 E C 1.112 177.712 176.600 -0.000 0.000 1.344 4 E CA 1.546 57.946 56.400 0.000 0.000 0.714 4 E CB -0.904 28.796 29.700 0.001 0.000 1.112 4 E HN 0.420 nan 8.360 nan 0.000 0.350 5 K N 1.954 122.354 120.400 -0.001 0.000 2.103 5 K HA -0.262 4.058 4.320 -0.000 0.000 0.207 5 K C 1.636 178.235 176.600 -0.001 0.000 1.048 5 K CA 2.135 58.422 56.287 -0.001 0.000 0.930 5 K CB -0.268 32.231 32.500 -0.001 0.000 0.716 5 K HN 0.502 nan 8.250 nan 0.000 0.444 6 K N 2.095 122.494 120.400 -0.001 0.000 2.228 6 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 6 K C 2.027 178.626 176.600 -0.001 0.000 1.051 6 K CA 0.632 56.918 56.287 -0.002 0.000 0.960 6 K CB -0.417 32.081 32.500 -0.003 0.000 0.743 6 K HN 0.170 nan 8.250 nan 0.000 0.458 7 R N 1.169 121.669 120.500 -0.000 0.000 2.198 7 R HA -0.193 4.147 4.340 -0.000 0.000 0.258 7 R C 1.853 178.154 176.300 0.002 0.000 1.173 7 R CA 1.764 57.865 56.100 0.001 0.000 0.991 7 R CB -0.093 30.208 30.300 0.002 0.000 0.879 7 R HN 0.148 nan 8.270 nan 0.000 0.460 8 R N -0.095 120.405 120.500 0.001 0.000 2.117 8 R HA -0.098 4.242 4.340 -0.000 0.000 0.243 8 R C 2.203 178.504 176.300 0.002 0.000 1.143 8 R CA 1.775 57.876 56.100 0.002 0.000 0.968 8 R CB -0.557 29.743 30.300 0.000 0.000 0.863 8 R HN 0.383 nan 8.270 nan 0.000 0.444 9 A N 0.081 122.900 122.820 -0.001 0.000 2.015 9 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 9 A C 2.249 179.833 177.584 0.001 0.000 1.163 9 A CA 1.464 53.499 52.037 -0.004 0.000 0.646 9 A CB -0.690 18.305 19.000 -0.009 0.000 0.806 9 A HN 0.373 nan 8.150 nan 0.000 0.448 10 A N 0.172 122.994 122.820 0.004 0.000 1.858 10 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 10 A C 2.512 180.105 177.584 0.014 0.000 1.190 10 A CA 2.765 54.807 52.037 0.008 0.000 0.617 10 A CB -1.573 17.431 19.000 0.007 0.000 0.827 10 A HN 0.767 nan 8.150 nan 0.000 0.443 11 T N -1.492 113.070 114.554 0.013 0.000 2.652 11 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 11 T C 1.998 176.713 174.700 0.024 0.000 1.039 11 T CA 2.212 64.322 62.100 0.016 0.000 1.153 11 T CB -0.983 67.893 68.868 0.013 0.000 0.863 11 T HN 0.785 nan 8.240 nan 0.000 0.428 12 A N 2.061 124.894 122.820 0.022 0.000 1.997 12 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 12 A C 2.564 180.183 177.584 0.058 0.000 1.172 12 A CA 1.673 53.729 52.037 0.032 0.000 0.645 12 A CB -0.719 18.290 19.000 0.015 0.000 0.813 12 A HN 0.379 nan 8.150 nan 0.000 0.454 13 R N -0.455 120.073 120.500 0.047 0.000 2.070 13 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 13 R C 2.346 178.701 176.300 0.092 0.000 1.138 13 R CA 1.731 57.876 56.100 0.076 0.000 0.936 13 R CB -0.669 29.658 30.300 0.045 0.000 0.839 13 R HN 0.618 nan 8.270 nan 0.000 0.429 14 R N 0.312 120.844 120.500 0.053 0.000 2.119 14 R HA -0.193 4.147 4.340 -0.000 0.000 0.246 14 R C 2.325 178.650 176.300 0.040 0.000 1.146 14 R CA 1.730 57.854 56.100 0.039 0.000 0.962 14 R CB -0.148 30.166 30.300 0.025 0.000 0.863 14 R HN 0.282 nan 8.270 nan 0.000 0.442 15 Q N -0.527 119.303 119.800 0.050 0.000 2.020 15 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 15 Q C 2.049 178.082 176.000 0.055 0.000 0.982 15 Q CA 1.765 57.594 55.803 0.044 0.000 0.838 15 Q CB -0.833 27.934 28.738 0.048 0.000 0.899 15 Q HN 0.525 nan 8.270 nan 0.000 0.423 16 H N 0.724 119.795 119.070 0.002 0.000 2.394 16 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 16 H C 1.966 177.295 175.328 0.002 0.000 1.113 16 H CA 1.700 57.749 56.048 0.001 0.000 1.277 16 H CB -0.188 29.575 29.762 0.001 0.000 1.370 16 H HN 0.112 nan 8.280 nan 0.000 0.506 17 L N -0.165 121.040 121.223 -0.030 0.000 2.044 17 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 17 L C 2.558 179.381 176.870 -0.078 0.000 1.075 17 L CA 1.341 56.136 54.840 -0.075 0.000 0.747 17 L CB -0.352 41.709 42.059 0.004 0.000 0.903 17 L HN 0.264 nan 8.230 nan 0.000 0.435 18 K N -0.370 120.007 120.400 -0.038 0.000 2.044 18 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 18 K C 2.319 178.889 176.600 -0.051 0.000 1.049 18 K CA 1.870 58.139 56.287 -0.031 0.000 0.927 18 K CB -0.343 32.150 32.500 -0.012 0.000 0.713 18 K HN 0.101 nan 8.250 nan 0.000 0.443 19 S N 0.152 115.810 115.700 -0.070 0.000 2.423 19 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 19 S C 1.890 176.423 174.600 -0.112 0.000 1.014 19 S CA 0.979 59.133 58.200 -0.078 0.000 0.965 19 S CB -0.103 63.054 63.200 -0.072 0.000 0.785 19 S HN 0.384 nan 8.310 nan 0.000 0.495 20 A N 0.878 123.596 122.820 -0.170 0.000 2.014 20 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 20 A C 2.114 179.645 177.584 -0.088 0.000 1.163 20 A CA 0.954 52.894 52.037 -0.163 0.000 0.652 20 A CB -0.408 18.462 19.000 -0.217 0.000 0.808 20 A HN 0.602 nan 8.150 nan 0.000 0.449 21 M N -0.655 118.903 119.600 -0.070 0.000 2.073 21 M HA -0.007 4.473 4.480 -0.000 0.000 0.259 21 M C 2.119 178.399 176.300 -0.034 0.000 1.079 21 M CA 1.314 56.589 55.300 -0.042 0.000 1.131 21 M CB -0.565 32.016 32.600 -0.031 0.000 1.316 21 M HN 0.330 nan 8.290 nan 0.000 0.415 22 L N -0.002 121.202 121.223 -0.032 0.000 1.990 22 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 22 L C 2.669 179.524 176.870 -0.025 0.000 1.072 22 L CA 1.720 56.546 54.840 -0.023 0.000 0.755 22 L CB -0.924 41.123 42.059 -0.021 0.000 0.889 22 L HN 0.464 nan 8.230 nan 0.000 0.432 23 Q N 0.055 119.835 119.800 -0.034 0.000 2.173 23 Q HA -0.273 4.067 4.340 -0.000 0.000 0.208 23 Q C 2.367 178.352 176.000 -0.025 0.000 0.989 23 Q CA 1.766 57.551 55.803 -0.030 0.000 0.872 23 Q CB -0.134 28.580 28.738 -0.041 0.000 0.909 23 Q HN 0.520 nan 8.270 nan 0.000 0.420 24 L N -0.346 120.860 121.223 -0.028 0.000 2.027 24 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 24 L C 2.294 179.155 176.870 -0.015 0.000 1.074 24 L CA 1.231 56.059 54.840 -0.021 0.000 0.745 24 L CB -0.515 41.531 42.059 -0.022 0.000 0.898 24 L HN 0.343 nan 8.230 nan 0.000 0.433 25 A N -0.440 122.371 122.820 -0.015 0.000 1.852 25 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 25 A C 2.324 179.903 177.584 -0.008 0.000 1.215 25 A CA 2.463 54.494 52.037 -0.010 0.000 0.641 25 A CB -1.489 17.505 19.000 -0.010 0.000 0.838 25 A HN 0.356 nan 8.150 nan 0.000 0.450 26 V N -0.593 119.316 119.914 -0.009 0.000 2.277 26 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 26 V C 2.599 178.689 176.094 -0.006 0.000 1.067 26 V CA 3.308 65.604 62.300 -0.007 0.000 1.047 26 V CB -0.872 30.946 31.823 -0.008 0.000 0.649 26 V HN 0.719 nan 8.190 nan 0.000 0.447 27 T N -1.793 112.756 114.554 -0.007 0.000 2.962 27 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 27 T C 1.656 176.354 174.700 -0.005 0.000 1.088 27 T CA 1.689 63.786 62.100 -0.006 0.000 1.127 27 T CB -0.156 68.709 68.868 -0.007 0.000 0.883 27 T HN 0.685 nan 8.240 nan 0.000 0.493 28 E N 0.104 120.301 120.200 -0.005 0.000 2.190 28 E HA 0.188 4.538 4.350 -0.000 0.000 0.191 28 E C 1.884 178.482 176.600 -0.003 0.000 0.978 28 E CA 0.263 56.660 56.400 -0.004 0.000 0.839 28 E CB -0.285 29.412 29.700 -0.005 0.000 0.787 28 E HN 0.505 nan 8.360 nan 0.000 0.473 29 I N 1.485 122.053 120.570 -0.004 0.000 2.163 29 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 29 I C 2.018 178.134 176.117 -0.002 0.000 1.085 29 I CA 1.912 63.210 61.300 -0.003 0.000 1.347 29 I CB -0.109 37.889 38.000 -0.003 0.000 1.044 29 I HN 0.256 nan 8.210 nan 0.000 0.408 30 E N 0.046 120.244 120.200 -0.002 0.000 2.274 30 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 30 E C 1.969 178.569 176.600 -0.001 0.000 0.996 30 E CA 0.558 56.958 56.400 -0.001 0.000 0.840 30 E CB -0.240 29.459 29.700 -0.001 0.000 0.772 30 E HN 0.447 nan 8.360 nan 0.000 0.491 31 K N 1.211 121.610 120.400 -0.001 0.000 1.985 31 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 31 K C 2.267 178.868 176.600 0.001 0.000 1.047 31 K CA 1.589 57.876 56.287 0.000 0.000 0.932 31 K CB -0.168 32.332 32.500 0.000 0.000 0.716 31 K HN 0.198 nan 8.250 nan 0.000 0.439 32 E N 0.806 121.006 120.200 -0.000 0.000 2.085 32 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 32 E C 1.900 178.500 176.600 -0.000 0.000 0.994 32 E CA 1.155 57.555 56.400 -0.000 0.000 0.801 32 E CB -0.034 29.665 29.700 -0.001 0.000 0.743 32 E HN 0.300 nan 8.360 nan 0.000 0.453 33 A N 1.425 124.244 122.820 -0.001 0.000 1.851 33 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 33 A C 2.470 180.054 177.584 0.000 0.000 1.195 33 A CA 2.356 54.392 52.037 -0.001 0.000 0.622 33 A CB -1.117 17.882 19.000 -0.002 0.000 0.831 33 A HN 0.445 nan 8.150 nan 0.000 0.444 34 A N -0.392 122.429 122.820 0.002 0.000 1.877 34 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 34 A C 2.563 180.150 177.584 0.006 0.000 1.186 34 A CA 2.396 54.435 52.037 0.004 0.000 0.620 34 A CB -1.234 17.768 19.000 0.004 0.000 0.822 34 A HN 1.225 nan 8.150 nan 0.000 0.443 35 A N -0.179 122.645 122.820 0.006 0.000 1.892 35 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 35 A C 2.069 179.658 177.584 0.009 0.000 1.188 35 A CA 2.600 54.642 52.037 0.008 0.000 0.631 35 A CB -0.566 18.438 19.000 0.007 0.000 0.822 35 A HN 0.503 nan 8.150 nan 0.000 0.447 36 K N -0.284 120.119 120.400 0.005 0.000 2.015 36 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 36 K C 2.027 178.630 176.600 0.006 0.000 1.052 36 K CA 2.188 58.476 56.287 0.002 0.000 0.937 36 K CB -0.336 32.161 32.500 -0.005 0.000 0.719 36 K HN 0.482 nan 8.250 nan 0.000 0.446 37 E N -0.142 120.062 120.200 0.006 0.000 2.086 37 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 37 E C 1.735 178.348 176.600 0.022 0.000 1.012 37 E CA 1.915 58.322 56.400 0.011 0.000 0.812 37 E CB -0.304 29.402 29.700 0.010 0.000 0.743 37 E HN 0.181 nan 8.360 nan 0.000 0.453 38 V N 1.181 121.107 119.914 0.021 0.000 2.282 38 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 38 V C 2.216 178.334 176.094 0.041 0.000 1.057 38 V CA 2.449 64.765 62.300 0.027 0.000 1.032 38 V CB -0.709 31.127 31.823 0.022 0.000 0.645 38 V HN 0.368 nan 8.190 nan 0.000 0.447 39 E N 0.035 120.258 120.200 0.039 0.000 2.118 39 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 39 E C 2.292 178.945 176.600 0.087 0.000 0.992 39 E CA 1.409 57.843 56.400 0.057 0.000 0.804 39 E CB -0.238 29.485 29.700 0.039 0.000 0.741 39 E HN 0.573 nan 8.360 nan 0.000 0.458 40 K N 0.632 121.067 120.400 0.058 0.000 2.097 40 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 40 K C 2.054 178.730 176.600 0.126 0.000 1.049 40 K CA 1.113 57.442 56.287 0.069 0.000 0.933 40 K CB 0.207 32.721 32.500 0.024 0.000 0.717 40 K HN -0.012 nan 8.250 nan 0.000 0.442 41 Q N 0.228 120.082 119.800 0.091 0.000 2.331 41 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 41 Q C 1.284 177.339 176.000 0.091 0.000 0.944 41 Q CA 1.002 56.857 55.803 0.086 0.000 0.892 41 Q CB -0.065 28.704 28.738 0.052 0.000 0.983 41 Q HN 0.502 nan 8.270 nan 0.000 0.482 42 N N -0.561 118.199 118.700 0.100 0.000 2.220 42 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 42 N C 1.642 177.217 175.510 0.108 0.000 1.023 42 N CA 0.552 53.648 53.050 0.078 0.000 0.856 42 N CB -0.165 38.363 38.487 0.069 0.000 0.997 42 N HN 0.157 nan 8.380 nan 0.000 0.429 43 Y N 2.449 122.787 120.300 0.064 0.000 2.053 43 Y HA -0.193 4.357 4.550 -0.000 0.000 0.277 43 Y C 1.985 177.998 175.900 0.187 0.000 1.159 43 Y CA 1.512 59.700 58.100 0.147 0.000 1.125 43 Y CB -0.428 38.113 38.460 0.135 0.000 0.969 43 Y HN -0.017 nan 8.280 nan 0.000 0.492 44 L N -0.003 121.407 121.223 0.313 0.000 2.191 44 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 44 L C 2.796 179.689 176.870 0.037 0.000 1.103 44 L CA 0.843 55.789 54.840 0.178 0.000 0.769 44 L CB -1.066 41.109 42.059 0.193 0.000 0.908 44 L HN 0.425 nan 8.230 nan 0.000 0.438 45 A N 1.155 123.988 122.820 0.021 0.000 1.917 45 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 45 A C 2.181 179.714 177.584 -0.084 0.000 1.182 45 A CA 2.160 54.185 52.037 -0.021 0.000 0.633 45 A CB -0.342 18.651 19.000 -0.012 0.000 0.819 45 A HN 0.672 nan 8.150 nan 0.000 0.448 46 E N -2.429 117.661 120.200 -0.184 0.000 2.251 46 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 46 E C 1.431 177.822 176.600 -0.348 0.000 0.964 46 E CA 0.383 56.615 56.400 -0.280 0.000 0.868 46 E CB -0.453 29.026 29.700 -0.368 0.000 0.828 46 E HN 0.693 nan 8.360 nan 0.000 0.481 47 H N 0.816 119.738 119.070 -0.247 0.000 2.559 47 H HA 0.171 4.727 4.556 -0.000 0.000 0.273 47 H C 0.307 175.564 175.328 -0.119 0.000 1.000 47 H CA 1.002 56.908 56.048 -0.237 0.000 1.195 47 H CB 0.721 30.220 29.762 -0.437 0.000 1.368 47 H HN 0.093 nan 8.280 nan 0.000 0.592 48 S N 0.492 116.187 115.700 -0.009 0.000 2.891 48 S HA 0.222 4.692 4.470 -0.000 0.000 0.141 48 S C -2.963 171.635 174.600 -0.003 0.000 0.993 48 S CA -0.942 57.263 58.200 0.008 0.000 1.051 48 S CB 0.173 63.395 63.200 0.037 0.000 1.657 48 S HN -0.074 nan 8.310 nan 0.000 0.482 49 P HA 0.336 nan 4.420 nan 0.000 0.272 49 P C -2.600 174.695 177.300 -0.008 0.000 1.223 49 P CA -0.984 62.103 63.100 -0.022 0.000 0.784 49 P CB -0.194 31.484 31.700 -0.037 0.000 0.923 50 P HA -0.089 nan 4.420 nan 0.000 0.238 50 P C -0.016 177.283 177.300 -0.001 0.000 1.090 50 P CA 0.373 63.472 63.100 -0.001 0.000 0.944 50 P CB -0.276 31.423 31.700 -0.002 0.000 0.881 51 L N 2.658 123.883 121.223 0.002 0.000 2.529 51 L HA 0.054 4.394 4.340 -0.000 0.000 0.287 51 L C 0.364 177.235 176.870 0.002 0.000 1.241 51 L CA 0.766 55.608 54.840 0.003 0.000 0.857 51 L CB 0.466 42.529 42.059 0.007 0.000 1.113 51 L HN 0.243 nan 8.230 nan 0.000 0.504 52 S N 5.809 121.510 115.700 0.001 0.000 2.524 52 S HA 0.359 4.829 4.470 -0.000 0.000 0.227 52 S C -0.611 173.990 174.600 0.002 0.000 1.304 52 S CA -1.057 57.144 58.200 0.001 0.000 1.185 52 S CB 0.205 63.404 63.200 -0.001 0.000 1.104 52 S HN 0.582 nan 8.310 nan 0.000 0.475 53 L N 3.335 124.560 121.223 0.003 0.000 2.628 53 L HA 0.310 4.650 4.340 -0.000 0.000 0.274 53 L C -2.056 174.816 176.870 0.003 0.000 1.209 53 L CA -0.770 54.072 54.840 0.004 0.000 0.930 53 L CB -1.760 40.302 42.059 0.005 0.000 1.183 53 L HN 0.308 nan 8.230 nan 0.000 0.492 54 P HA 0.135 nan 4.420 nan 0.000 0.293 54 P C 1.115 178.416 177.300 0.001 0.000 1.285 54 P CA 0.237 63.338 63.100 0.002 0.000 0.775 54 P CB 0.205 31.907 31.700 0.002 0.000 1.351 55 G N -0.926 107.875 108.800 0.001 0.000 2.529 55 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.167 55 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.167 55 G C 0.878 175.779 174.900 0.001 0.000 1.615 55 G CA 1.763 46.863 45.100 0.000 0.000 0.885 55 G HN 0.582 nan 8.290 nan 0.000 0.394 56 S N -1.373 114.327 115.700 0.000 0.000 3.770 56 S HA 0.103 4.573 4.470 -0.000 0.000 0.238 56 S C 2.085 176.685 174.600 -0.000 0.000 1.143 56 S CA 0.807 59.007 58.200 0.000 0.000 0.869 56 S CB -0.393 62.807 63.200 -0.000 0.000 1.057 56 S HN 0.520 nan 8.310 nan 0.000 0.507 57 M N 1.772 121.372 119.600 -0.001 0.000 2.987 57 M HA 0.208 4.688 4.480 -0.000 0.000 0.270 57 M C 2.327 178.626 176.300 -0.002 0.000 1.241 57 M CA 1.114 56.413 55.300 -0.002 0.000 1.051 57 M CB -1.056 31.542 32.600 -0.002 0.000 1.011 57 M HN 0.208 nan 8.290 nan 0.000 0.566 58 Q N 0.621 120.420 119.800 -0.002 0.000 2.135 58 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 58 Q C 2.152 178.152 176.000 -0.001 0.000 0.981 58 Q CA 2.115 57.917 55.803 -0.002 0.000 0.856 58 Q CB -0.108 28.629 28.738 -0.002 0.000 0.902 58 Q HN 0.655 nan 8.270 nan 0.000 0.425 59 E N 0.546 120.746 120.200 -0.000 0.000 2.021 59 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 59 E C 2.084 178.685 176.600 0.003 0.000 1.015 59 E CA 1.332 57.733 56.400 0.001 0.000 0.824 59 E CB -0.923 28.777 29.700 0.001 0.000 0.762 59 E HN 0.392 nan 8.360 nan 0.000 0.454 60 L N 0.909 122.133 121.223 0.002 0.000 2.051 60 L HA -0.266 4.074 4.340 -0.000 0.000 0.214 60 L C 3.010 179.882 176.870 0.003 0.000 1.076 60 L CA 2.033 56.876 54.840 0.004 0.000 0.758 60 L CB -0.713 41.347 42.059 0.003 0.000 0.890 60 L HN 0.231 nan 8.230 nan 0.000 0.433 61 Q N -0.367 119.432 119.800 -0.000 0.000 2.020 61 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 61 Q C 2.149 178.149 176.000 -0.002 0.000 0.982 61 Q CA 1.595 57.395 55.803 -0.004 0.000 0.838 61 Q CB -0.135 28.598 28.738 -0.008 0.000 0.899 61 Q HN 0.347 nan 8.270 nan 0.000 0.423 62 E N 1.018 121.218 120.200 0.000 0.000 2.021 62 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 62 E C 1.800 178.406 176.600 0.010 0.000 1.015 62 E CA 1.084 57.486 56.400 0.003 0.000 0.824 62 E CB -0.429 29.273 29.700 0.003 0.000 0.762 62 E HN 0.191 nan 8.360 nan 0.000 0.454 63 L N 0.404 121.634 121.223 0.011 0.000 2.021 63 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 63 L C 2.227 179.112 176.870 0.026 0.000 1.074 63 L CA 2.367 57.216 54.840 0.016 0.000 0.760 63 L CB -1.021 41.046 42.059 0.013 0.000 0.889 63 L HN 0.091 nan 8.230 nan 0.000 0.433 64 S N -0.689 115.025 115.700 0.023 0.000 2.370 64 S HA -0.270 4.200 4.470 -0.000 0.000 0.226 64 S C 1.990 176.622 174.600 0.054 0.000 1.033 64 S CA 1.771 59.992 58.200 0.036 0.000 1.011 64 S CB -0.390 62.822 63.200 0.019 0.000 0.852 64 S HN 0.485 nan 8.310 nan 0.000 0.457 65 K N 1.241 121.658 120.400 0.028 0.000 2.057 65 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 65 K C 2.170 178.811 176.600 0.068 0.000 1.050 65 K CA 1.455 57.760 56.287 0.031 0.000 0.935 65 K CB -0.134 32.367 32.500 0.001 0.000 0.715 65 K HN 0.124 nan 8.250 nan 0.000 0.439 66 K N 1.086 121.514 120.400 0.047 0.000 2.001 66 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 66 K C 2.017 178.650 176.600 0.055 0.000 1.050 66 K CA 1.721 58.034 56.287 0.043 0.000 0.934 66 K CB -0.349 32.168 32.500 0.028 0.000 0.718 66 K HN 0.129 nan 8.250 nan 0.000 0.443 67 L N 0.096 121.353 121.223 0.058 0.000 1.955 67 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 67 L C 2.778 179.686 176.870 0.063 0.000 1.072 67 L CA 2.028 56.899 54.840 0.052 0.000 0.755 67 L CB -1.260 40.829 42.059 0.051 0.000 0.888 67 L HN 0.532 nan 8.230 nan 0.000 0.432 68 H N 0.467 119.541 119.070 0.006 0.000 2.400 68 H HA -0.252 4.304 4.556 -0.000 0.000 0.295 68 H C 1.993 177.324 175.328 0.005 0.000 1.118 68 H CA 2.059 58.110 56.048 0.005 0.000 1.256 68 H CB 0.269 30.033 29.762 0.003 0.000 1.365 68 H HN 0.400 nan 8.280 nan 0.000 0.502 69 A N 0.794 123.694 122.820 0.134 0.000 1.897 69 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 69 A C 2.544 180.132 177.584 0.006 0.000 1.181 69 A CA 1.287 53.374 52.037 0.082 0.000 0.620 69 A CB -0.423 18.628 19.000 0.084 0.000 0.821 69 A HN 0.409 nan 8.150 nan 0.000 0.443 70 K N -0.143 120.263 120.400 0.009 0.000 2.103 70 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 70 K C 1.774 178.359 176.600 -0.025 0.000 1.048 70 K CA 1.466 57.753 56.287 -0.000 0.000 0.930 70 K CB -0.343 32.163 32.500 0.011 0.000 0.716 70 K HN 0.537 nan 8.250 nan 0.000 0.444 71 I N 1.428 121.962 120.570 -0.059 0.000 2.118 71 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 71 I C 1.584 177.648 176.117 -0.088 0.000 1.070 71 I CA 1.561 62.808 61.300 -0.088 0.000 1.327 71 I CB -0.406 37.494 38.000 -0.167 0.000 1.034 71 I HN 0.209 nan 8.210 nan 0.000 0.405 72 D N 0.100 120.431 120.400 -0.114 0.000 2.178 72 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 72 D C 2.238 178.513 176.300 -0.041 0.000 0.980 72 D CA 1.334 55.285 54.000 -0.081 0.000 0.842 72 D CB -0.214 40.544 40.800 -0.070 0.000 0.948 72 D HN 0.218 nan 8.370 nan 0.000 0.472 73 S N -0.131 115.553 115.700 -0.027 0.000 2.336 73 S HA -0.134 4.336 4.470 -0.000 0.000 0.214 73 S C 2.140 176.740 174.600 -0.000 0.000 1.032 73 S CA 1.523 59.718 58.200 -0.008 0.000 1.001 73 S CB -0.491 62.709 63.200 -0.000 0.000 0.953 73 S HN 0.065 nan 8.310 nan 0.000 0.430 74 V N 2.150 122.064 119.914 -0.000 0.000 2.392 74 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 74 V C 2.424 178.528 176.094 0.016 0.000 1.059 74 V CA 2.338 64.644 62.300 0.010 0.000 1.051 74 V CB -1.196 30.633 31.823 0.010 0.000 0.658 74 V HN 0.565 nan 8.190 nan 0.000 0.455 75 D N 0.123 120.526 120.400 0.005 0.000 2.092 75 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 75 D C 2.248 178.578 176.300 0.049 0.000 0.994 75 D CA 1.713 55.725 54.000 0.019 0.000 0.828 75 D CB -0.160 40.635 40.800 -0.008 0.000 0.963 75 D HN 0.547 nan 8.370 nan 0.000 0.450 76 E N -0.053 120.162 120.200 0.024 0.000 2.070 76 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 76 E C 1.956 178.615 176.600 0.098 0.000 1.004 76 E CA 1.349 57.772 56.400 0.038 0.000 0.805 76 E CB -0.023 29.677 29.700 -0.000 0.000 0.744 76 E HN 0.446 nan 8.360 nan 0.000 0.451 77 E N 0.116 120.352 120.200 0.060 0.000 2.051 77 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 77 E C 2.311 178.947 176.600 0.060 0.000 0.991 77 E CA 0.811 57.243 56.400 0.054 0.000 0.799 77 E CB -0.211 29.506 29.700 0.029 0.000 0.748 77 E HN 0.153 nan 8.360 nan 0.000 0.449 78 R N 0.245 120.781 120.500 0.059 0.000 2.091 78 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 78 R C 2.287 178.624 176.300 0.062 0.000 1.136 78 R CA 1.604 57.731 56.100 0.045 0.000 0.959 78 R CB -0.358 29.968 30.300 0.043 0.000 0.856 78 R HN 0.275 nan 8.270 nan 0.000 0.437 79 Y N 1.793 122.085 120.300 -0.014 0.000 2.114 79 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 79 Y C 1.958 177.850 175.900 -0.012 0.000 1.143 79 Y CA 2.080 60.173 58.100 -0.013 0.000 1.135 79 Y CB -0.260 38.193 38.460 -0.011 0.000 0.980 79 Y HN 0.146 nan 8.280 nan 0.000 0.499 80 D N -0.571 119.957 120.400 0.213 0.000 2.116 80 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 80 D C 2.095 178.377 176.300 -0.030 0.000 0.998 80 D CA 2.186 56.248 54.000 0.103 0.000 0.836 80 D CB -0.638 40.224 40.800 0.103 0.000 0.951 80 D HN 0.408 nan 8.370 nan 0.000 0.449 81 T N 0.800 115.339 114.554 -0.026 0.000 2.652 81 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 81 T C 1.860 176.503 174.700 -0.095 0.000 1.039 81 T CA 1.704 63.773 62.100 -0.051 0.000 1.153 81 T CB -0.335 68.508 68.868 -0.041 0.000 0.863 81 T HN 0.322 nan 8.240 nan 0.000 0.428 82 E N 0.612 120.730 120.200 -0.136 0.000 2.130 82 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 82 E C 2.035 178.512 176.600 -0.206 0.000 0.998 82 E CA 1.200 57.496 56.400 -0.173 0.000 0.806 82 E CB -0.246 29.325 29.700 -0.215 0.000 0.738 82 E HN 0.300 nan 8.360 nan 0.000 0.459 83 V N 0.702 120.449 119.914 -0.278 0.000 2.548 83 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 83 V C 2.205 178.230 176.094 -0.115 0.000 1.055 83 V CA 1.924 64.089 62.300 -0.226 0.000 1.065 83 V CB -0.392 31.284 31.823 -0.246 0.000 0.681 83 V HN 0.215 nan 8.190 nan 0.000 0.462 84 K N -0.400 119.947 120.400 -0.087 0.000 2.288 84 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 84 K C 2.040 178.608 176.600 -0.054 0.000 1.048 84 K CA 0.825 57.079 56.287 -0.054 0.000 0.956 84 K CB -0.070 32.407 32.500 -0.039 0.000 0.746 84 K HN 0.371 nan 8.250 nan 0.000 0.461 85 L N 0.910 122.092 121.223 -0.068 0.000 2.023 85 L HA -0.219 4.121 4.340 -0.000 0.000 0.205 85 L C 2.260 179.097 176.870 -0.055 0.000 1.073 85 L CA 1.284 56.089 54.840 -0.058 0.000 0.745 85 L CB -0.143 41.877 42.059 -0.065 0.000 0.900 85 L HN 0.241 nan 8.230 nan 0.000 0.435 86 Q N -0.185 119.572 119.800 -0.071 0.000 2.062 86 Q HA -0.353 3.987 4.340 -0.000 0.000 0.209 86 Q C 2.177 178.151 176.000 -0.045 0.000 0.996 86 Q CA 2.299 58.065 55.803 -0.062 0.000 0.859 86 Q CB -0.270 28.420 28.738 -0.080 0.000 0.920 86 Q HN 0.395 nan 8.270 nan 0.000 0.415 87 K N -0.074 120.299 120.400 -0.044 0.000 2.044 87 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 87 K C 2.137 178.723 176.600 -0.023 0.000 1.049 87 K CA 1.901 58.171 56.287 -0.029 0.000 0.927 87 K CB -0.053 32.431 32.500 -0.026 0.000 0.713 87 K HN 0.194 nan 8.250 nan 0.000 0.443 88 T N 1.540 116.078 114.554 -0.026 0.000 2.643 88 T HA -0.135 4.215 4.350 -0.000 0.000 0.264 88 T C 1.874 176.565 174.700 -0.016 0.000 1.045 88 T CA 1.639 63.727 62.100 -0.019 0.000 1.155 88 T CB -0.255 68.600 68.868 -0.022 0.000 0.863 88 T HN 0.192 nan 8.240 nan 0.000 0.420 89 I N 0.842 121.400 120.570 -0.020 0.000 2.236 89 I HA -0.261 3.909 4.170 -0.000 0.000 0.249 89 I C 2.588 178.699 176.117 -0.010 0.000 1.102 89 I CA 1.280 62.571 61.300 -0.015 0.000 1.365 89 I CB -0.296 37.691 38.000 -0.022 0.000 1.051 89 I HN 0.149 nan 8.210 nan 0.000 0.420 90 K N 1.339 121.731 120.400 -0.014 0.000 1.985 90 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 90 K C 2.001 178.599 176.600 -0.003 0.000 1.047 90 K CA 1.811 58.092 56.287 -0.010 0.000 0.932 90 K CB -0.349 32.143 32.500 -0.013 0.000 0.716 90 K HN 0.274 nan 8.250 nan 0.000 0.439 91 E N -0.112 120.085 120.200 -0.005 0.000 2.130 91 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 91 E C 1.617 178.220 176.600 0.005 0.000 0.998 91 E CA 1.665 58.064 56.400 -0.001 0.000 0.806 91 E CB -0.137 29.561 29.700 -0.004 0.000 0.738 91 E HN 0.355 nan 8.360 nan 0.000 0.459 92 L N -1.147 120.080 121.223 0.007 0.000 2.418 92 L HA 0.169 4.509 4.340 -0.000 0.000 0.218 92 L C 1.694 178.583 176.870 0.032 0.000 1.125 92 L CA 1.091 55.942 54.840 0.018 0.000 0.835 92 L CB -0.356 41.715 42.059 0.019 0.000 0.953 92 L HN -0.050 nan 8.230 nan 0.000 0.454 93 E N 0.744 120.957 120.200 0.022 0.000 2.072 93 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 93 E C 1.560 178.180 176.600 0.034 0.000 0.985 93 E CA 1.343 57.759 56.400 0.026 0.000 0.801 93 E CB -0.087 29.617 29.700 0.007 0.000 0.750 93 E HN 0.574 nan 8.360 nan 0.000 0.452 94 D N 0.833 121.247 120.400 0.023 0.000 2.117 94 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 94 D C 2.036 178.356 176.300 0.033 0.000 0.987 94 D CA 0.884 54.898 54.000 0.024 0.000 0.829 94 D CB -0.259 40.549 40.800 0.014 0.000 0.961 94 D HN 0.167 nan 8.370 nan 0.000 0.460 95 L N 0.174 121.413 121.223 0.026 0.000 2.201 95 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 95 L C 2.181 179.070 176.870 0.032 0.000 1.105 95 L CA 0.649 55.497 54.840 0.014 0.000 0.775 95 L CB -0.321 41.738 42.059 0.000 0.000 0.913 95 L HN -0.053 nan 8.230 nan 0.000 0.440 96 S N -1.065 114.687 115.700 0.088 0.000 2.603 96 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 96 S C 1.539 176.290 174.600 0.251 0.000 0.972 96 S CA 0.677 59.006 58.200 0.214 0.000 0.935 96 S CB 0.091 63.419 63.200 0.213 0.000 0.769 96 S HN 0.390 nan 8.310 nan 0.000 0.536 97 Q N 1.221 121.111 119.800 0.150 0.000 2.606 97 Q HA 0.324 4.664 4.340 -0.000 0.000 0.215 97 Q C 1.718 177.820 176.000 0.170 0.000 0.908 97 Q CA 0.743 56.649 55.803 0.172 0.000 0.908 97 Q CB -0.287 28.507 28.738 0.093 0.000 1.120 97 Q HN 0.334 nan 8.270 nan 0.000 0.628 98 K N -0.189 120.260 120.400 0.081 0.000 2.520 98 K HA -0.157 4.163 4.320 -0.000 0.000 0.198 98 K C 1.197 177.800 176.600 0.005 0.000 1.045 98 K CA 0.915 57.225 56.287 0.039 0.000 0.934 98 K CB 0.036 32.539 32.500 0.007 0.000 0.766 98 K HN 0.227 nan 8.250 nan 0.000 0.483 99 L N -0.930 120.294 121.223 0.001 0.000 2.467 99 L HA 0.129 4.469 4.340 -0.000 0.000 0.213 99 L C 1.548 178.433 176.870 0.025 0.000 1.053 99 L CA 0.415 55.176 54.840 -0.131 0.000 0.847 99 L CB -0.288 41.467 42.059 -0.506 0.000 1.075 99 L HN 0.084 nan 8.230 nan 0.000 0.479 100 F N 1.782 121.801 119.950 0.115 0.000 2.026 100 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 100 F C 1.242 177.106 175.800 0.106 0.000 1.133 100 F CA 1.856 59.992 58.000 0.227 0.000 1.188 100 F CB -0.585 38.545 39.000 0.216 0.000 0.968 100 F HN 0.398 nan 8.300 nan 0.000 0.476 101 D N 0.698 121.141 120.400 0.073 0.000 2.885 101 D HA 0.072 4.712 4.640 -0.000 0.000 0.234 101 D C 0.578 176.841 176.300 -0.062 0.000 1.129 101 D CA 0.449 54.402 54.000 -0.078 0.000 0.991 101 D CB 0.073 40.946 40.800 0.122 0.000 1.137 101 D HN 0.556 nan 8.370 nan 0.000 0.459 102 L N -1.219 119.939 121.223 -0.109 0.000 4.757 102 L HA 0.158 4.498 4.340 -0.000 0.000 0.477 102 L C 1.064 177.882 176.870 -0.088 0.000 0.932 102 L CA -0.024 54.770 54.840 -0.075 0.000 1.868 102 L CB 0.354 42.383 42.059 -0.052 0.000 1.883 102 L HN -0.005 nan 8.230 nan 0.000 0.620 103 R N -0.713 119.718 120.500 -0.114 0.000 4.126 103 R HA 0.558 4.898 4.340 -0.000 0.000 0.128 103 R C 0.618 176.841 176.300 -0.129 0.000 0.687 103 R CA 0.833 56.885 56.100 -0.081 0.000 1.049 103 R CB 1.053 31.336 30.300 -0.028 0.000 1.559 103 R HN 0.267 nan 8.270 nan 0.000 0.455 104 G N 1.359 110.037 108.800 -0.204 0.000 2.247 104 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.229 104 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.229 104 G C -1.538 173.348 174.900 -0.024 0.000 1.345 104 G CA -0.556 44.318 45.100 -0.376 0.000 1.100 104 G HN 0.089 nan 8.290 nan 0.000 0.473 105 K N 0.767 121.250 120.400 0.138 0.000 2.339 105 K HA 0.545 4.865 4.320 -0.000 0.000 0.286 105 K C -0.357 176.338 176.600 0.159 0.000 1.050 105 K CA -0.342 56.088 56.287 0.238 0.000 0.956 105 K CB 0.022 32.604 32.500 0.136 0.000 0.990 105 K HN 0.549 nan 8.250 nan 0.000 0.475 106 F N 1.076 121.095 119.950 0.116 0.000 2.575 106 F HA 0.562 5.089 4.527 -0.000 0.000 0.330 106 F C -0.426 175.404 175.800 0.051 0.000 1.056 106 F CA -1.543 56.493 58.000 0.061 0.000 0.964 106 F CB 0.410 39.442 39.000 0.053 0.000 1.258 106 F HN 0.206 nan 8.300 nan 0.000 0.484 107 K N 0.487 120.988 120.400 0.169 0.000 2.319 107 K HA 0.301 4.621 4.320 -0.000 0.000 0.265 107 K C -0.010 176.649 176.600 0.097 0.000 1.000 107 K CA -0.228 56.097 56.287 0.063 0.000 0.943 107 K CB 0.131 32.682 32.500 0.085 0.000 0.950 107 K HN 0.577 nan 8.250 nan 0.000 0.485 108 R N -0.006 120.497 120.500 0.006 0.000 3.146 108 R HA -0.133 4.207 4.340 -0.000 0.000 0.250 108 R C -2.480 173.843 176.300 0.039 0.000 0.912 108 R CA -0.027 56.091 56.100 0.031 0.000 0.633 108 R CB -2.356 27.995 30.300 0.086 0.000 1.180 108 R HN 0.533 nan 8.270 nan 0.000 0.464 109 P HA 0.073 nan 4.420 nan 0.000 0.271 109 P C -1.316 175.994 177.300 0.016 0.000 1.216 109 P CA -1.084 61.951 63.100 -0.107 0.000 0.776 109 P CB 0.512 32.051 31.700 -0.267 0.000 0.881 110 P HA -0.117 nan 4.420 nan 0.000 0.218 110 P C 1.064 178.374 177.300 0.016 0.000 1.149 110 P CA 1.400 64.532 63.100 0.054 0.000 0.817 110 P CB 0.096 31.840 31.700 0.074 0.000 0.785 111 L N -0.953 120.271 121.223 0.002 0.000 2.162 111 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 111 L C 0.852 177.705 176.870 -0.028 0.000 1.086 111 L CA 0.776 55.607 54.840 -0.016 0.000 0.778 111 L CB -1.390 40.655 42.059 -0.023 0.000 0.928 111 L HN 0.077 nan 8.230 nan 0.000 0.446 112 R N 1.274 121.749 120.500 -0.040 0.000 2.204 112 R HA -0.212 4.128 4.340 -0.000 0.000 0.319 112 R C 0.419 176.694 176.300 -0.041 0.000 1.127 112 R CA 0.382 56.455 56.100 -0.045 0.000 1.046 112 R CB -1.154 29.127 30.300 -0.032 0.000 2.920 112 R HN 0.369 nan 8.270 nan 0.000 0.506 113 R N 2.458 122.929 120.500 -0.049 0.000 2.220 113 R HA 0.319 4.659 4.340 -0.000 0.000 0.340 113 R C -0.511 175.767 176.300 -0.037 0.000 1.076 113 R CA -0.280 55.795 56.100 -0.042 0.000 0.920 113 R CB 0.950 31.221 30.300 -0.049 0.000 1.062 113 R HN 0.284 nan 8.270 nan 0.000 0.469 114 V N 5.468 125.365 119.914 -0.029 0.000 2.495 114 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 114 V C -0.401 175.680 176.094 -0.021 0.000 1.031 114 V CA -0.788 61.497 62.300 -0.025 0.000 0.871 114 V CB 1.844 33.654 31.823 -0.021 0.000 0.988 114 V HN 0.842 nan 8.190 nan 0.000 0.432 115 R N 4.233 124.721 120.500 -0.020 0.000 2.608 115 R HA 0.639 4.979 4.340 -0.000 0.000 0.255 115 R C 0.075 176.366 176.300 -0.016 0.000 1.086 115 R CA -0.745 55.344 56.100 -0.018 0.000 1.125 115 R CB 1.269 31.558 30.300 -0.019 0.000 1.193 115 R HN 0.873 nan 8.270 nan 0.000 0.553 116 M N 0.025 119.615 119.600 -0.016 0.000 2.238 116 M HA 0.223 4.703 4.480 -0.000 0.000 0.347 116 M C 0.076 176.368 176.300 -0.014 0.000 1.173 116 M CA -0.142 55.149 55.300 -0.014 0.000 1.147 116 M CB 1.166 33.757 32.600 -0.016 0.000 1.547 116 M HN 0.493 nan 8.290 nan 0.000 0.455 117 S N 2.791 118.485 115.700 -0.010 0.000 2.579 117 S HA 0.425 4.895 4.470 -0.000 0.000 0.275 117 S C 1.097 175.690 174.600 -0.012 0.000 1.345 117 S CA -0.350 57.846 58.200 -0.006 0.000 1.031 117 S CB 1.085 64.287 63.200 0.004 0.000 0.892 117 S HN 0.933 nan 8.310 nan 0.000 0.529 118 A N 1.290 124.104 122.820 -0.010 0.000 1.972 118 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 118 A C 1.783 179.347 177.584 -0.033 0.000 1.169 118 A CA 1.840 53.864 52.037 -0.021 0.000 0.635 118 A CB -1.272 17.723 19.000 -0.009 0.000 0.810 118 A HN 0.998 nan 8.150 nan 0.000 0.446 119 D N -0.317 120.090 120.400 0.012 0.000 2.178 119 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 119 D C 1.946 178.250 176.300 0.006 0.000 0.980 119 D CA 1.416 55.457 54.000 0.069 0.000 0.842 119 D CB -0.113 40.758 40.800 0.118 0.000 0.948 119 D HN 0.356 nan 8.370 nan 0.000 0.472 120 A N 0.452 123.265 122.820 -0.012 0.000 1.854 120 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 120 A C 2.253 179.796 177.584 -0.067 0.000 1.192 120 A CA 1.481 53.505 52.037 -0.023 0.000 0.611 120 A CB -0.786 18.207 19.000 -0.013 0.000 0.832 120 A HN 0.366 nan 8.150 nan 0.000 0.442 121 M N -0.817 118.740 119.600 -0.072 0.000 2.108 121 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 121 M C 1.932 178.145 176.300 -0.144 0.000 1.066 121 M CA 1.892 57.142 55.300 -0.083 0.000 1.107 121 M CB -0.487 32.074 32.600 -0.065 0.000 1.356 121 M HN 0.311 nan 8.290 nan 0.000 0.406 122 L N 0.570 121.648 121.223 -0.242 0.000 2.017 122 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 122 L C 2.724 179.305 176.870 -0.481 0.000 1.073 122 L CA 2.090 56.670 54.840 -0.434 0.000 0.745 122 L CB -1.113 40.500 42.059 -0.743 0.000 0.894 122 L HN 0.382 nan 8.230 nan 0.000 0.432 123 R N -0.527 119.712 120.500 -0.435 0.000 2.080 123 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 123 R C 2.226 178.489 176.300 -0.062 0.000 1.137 123 R CA 1.628 57.661 56.100 -0.113 0.000 0.943 123 R CB -0.466 29.871 30.300 0.062 0.000 0.846 123 R HN 0.325 nan 8.270 nan 0.000 0.431 124 A N 0.719 123.500 122.820 -0.065 0.000 1.958 124 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 124 A C 2.171 179.731 177.584 -0.041 0.000 1.178 124 A CA 1.692 53.705 52.037 -0.040 0.000 0.642 124 A CB -0.524 18.452 19.000 -0.039 0.000 0.816 124 A HN 0.427 nan 8.150 nan 0.000 0.453 125 L N -1.607 119.578 121.223 -0.063 0.000 2.354 125 L HA 0.128 4.468 4.340 -0.000 0.000 0.212 125 L C 1.730 178.578 176.870 -0.036 0.000 1.091 125 L CA 0.383 55.194 54.840 -0.048 0.000 0.828 125 L CB -0.012 42.013 42.059 -0.056 0.000 0.973 125 L HN 0.330 nan 8.230 nan 0.000 0.461 126 L N -1.812 119.387 121.223 -0.040 0.000 2.731 126 L HA 0.372 4.712 4.340 -0.000 0.000 0.240 126 L C 1.645 178.525 176.870 0.018 0.000 1.120 126 L CA 0.321 55.157 54.840 -0.008 0.000 0.913 126 L CB -0.134 41.925 42.059 -0.001 0.000 1.213 126 L HN 0.294 nan 8.230 nan 0.000 0.515 127 G N 1.887 110.697 108.800 0.016 0.000 2.672 127 G HA2 -0.497 3.463 3.960 -0.000 0.000 0.332 127 G HA3 -0.497 3.463 3.960 -0.000 0.000 0.332 127 G C 1.261 176.194 174.900 0.056 0.000 1.213 127 G CA 1.620 46.739 45.100 0.032 0.000 0.980 127 G HN 0.430 nan 8.290 nan 0.000 0.548 128 S N 0.779 116.503 115.700 0.040 0.000 2.365 128 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 128 S C 1.540 176.171 174.600 0.053 0.000 1.037 128 S CA 2.351 60.574 58.200 0.039 0.000 1.060 128 S CB -0.233 62.981 63.200 0.024 0.000 0.974 128 S HN 1.044 nan 8.310 nan 0.000 0.427 129 K N 2.174 122.606 120.400 0.053 0.000 2.121 129 K HA 0.133 4.453 4.320 -0.000 0.000 0.235 129 K C -0.656 176.016 176.600 0.120 0.000 1.200 129 K CA -0.024 56.298 56.287 0.060 0.000 1.115 129 K CB -0.811 31.713 32.500 0.040 0.000 1.474 129 K HN 0.653 nan 8.250 nan 0.000 0.295 130 H N 2.251 121.321 119.070 -0.001 0.000 2.538 130 H HA 0.301 4.857 4.556 -0.000 0.000 0.239 130 H C -1.356 173.971 175.328 -0.001 0.000 1.401 130 H CA -0.654 55.394 56.048 -0.001 0.000 1.499 130 H CB 0.233 29.994 29.762 -0.002 0.000 1.624 130 H HN 0.105 nan 8.280 nan 0.000 0.524 131 K N 4.016 124.344 120.400 -0.120 0.000 2.385 131 K HA 0.374 4.694 4.320 -0.000 0.000 0.229 131 K C -1.329 175.183 176.600 -0.146 0.000 1.089 131 K CA -0.462 55.725 56.287 -0.167 0.000 1.060 131 K CB -0.184 32.273 32.500 -0.071 0.000 1.698 131 K HN 0.356 nan 8.250 nan 0.000 0.469 132 V N 3.359 123.133 119.914 -0.234 0.000 2.707 132 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 132 V C 0.302 176.331 176.094 -0.108 0.000 1.013 132 V CA -1.092 61.144 62.300 -0.107 0.000 0.908 132 V CB 1.164 32.979 31.823 -0.013 0.000 1.051 132 V HN 0.644 nan 8.190 nan 0.000 0.476 133 N N 4.904 123.555 118.700 -0.082 0.000 2.938 133 N HA 0.059 4.799 4.740 -0.000 0.000 0.286 133 N C 0.574 176.072 175.510 -0.019 0.000 1.316 133 N CA -0.434 52.583 53.050 -0.055 0.000 1.063 133 N CB 0.178 38.639 38.487 -0.043 0.000 1.388 133 N HN 0.839 nan 8.380 nan 0.000 0.545 134 M N -0.006 119.593 119.600 -0.001 0.000 2.240 134 M HA -0.033 4.447 4.480 -0.000 0.000 0.346 134 M C -0.331 175.978 176.300 0.014 0.000 1.236 134 M CA 0.683 55.992 55.300 0.016 0.000 0.986 134 M CB 0.315 32.939 32.600 0.041 0.000 1.786 134 M HN 0.354 nan 8.290 nan 0.000 0.457 135 D N 2.874 123.280 120.400 0.010 0.000 2.061 135 D HA 0.035 4.675 4.640 -0.000 0.000 0.314 135 D C 0.858 177.162 176.300 0.007 0.000 1.237 135 D CA -0.131 53.874 54.000 0.008 0.000 1.206 135 D CB 0.485 41.288 40.800 0.004 0.000 1.911 135 D HN 0.599 nan 8.370 nan 0.000 0.481 136 L N -0.496 120.730 121.223 0.005 0.000 2.325 136 L HA 0.145 4.485 4.340 -0.000 0.000 0.266 136 L C -0.978 175.894 176.870 0.004 0.000 1.134 136 L CA 0.037 54.880 54.840 0.005 0.000 1.406 136 L CB -0.286 41.776 42.059 0.004 0.000 2.633 136 L HN -0.085 nan 8.230 nan 0.000 0.537 137 R N 2.656 123.157 120.500 0.003 0.000 2.763 137 R HA 0.164 4.504 4.340 -0.000 0.000 0.348 137 R C 0.485 176.786 176.300 0.003 0.000 0.826 137 R CA 0.733 56.834 56.100 0.002 0.000 1.109 137 R CB -0.585 29.716 30.300 0.001 0.000 0.889 137 R HN 0.335 nan 8.270 nan 0.000 0.402 138 A N 3.282 126.104 122.820 0.003 0.000 2.262 138 A HA 0.156 4.476 4.320 -0.000 0.000 0.273 138 A C 0.348 177.934 177.584 0.003 0.000 1.202 138 A CA -0.257 51.782 52.037 0.003 0.000 0.811 138 A CB 0.302 19.304 19.000 0.003 0.000 1.159 138 A HN 0.739 nan 8.150 nan 0.000 0.505 139 N N -1.634 117.068 118.700 0.003 0.000 2.480 139 N HA 0.516 5.256 4.740 -0.000 0.000 0.289 139 N C -1.804 173.707 175.510 0.002 0.000 1.073 139 N CA -0.318 52.733 53.050 0.002 0.000 0.885 139 N CB 1.184 39.672 38.487 0.002 0.000 1.421 139 N HN 0.498 nan 8.380 nan 0.000 0.503 140 L N 2.567 123.791 121.223 0.002 0.000 2.386 140 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 140 L C -0.769 176.101 176.870 0.001 0.000 0.993 140 L CA -0.741 54.100 54.840 0.002 0.000 0.819 140 L CB 1.412 43.472 42.059 0.002 0.000 1.294 140 L HN 0.481 nan 8.230 nan 0.000 0.414 141 K N 2.617 123.017 120.400 0.001 0.000 2.490 141 K HA -0.171 4.149 4.320 -0.000 0.000 0.264 141 K C 0.597 177.198 176.600 0.001 0.000 1.027 141 K CA 0.850 57.138 56.287 0.001 0.000 1.139 141 K CB -0.071 32.430 32.500 0.001 0.000 0.792 141 K HN 0.676 nan 8.250 nan 0.000 0.479 142 Q N 1.783 121.584 119.800 0.000 0.000 1.406 142 Q HA 0.002 4.342 4.340 -0.000 0.000 0.606 142 Q C 0.080 176.080 176.000 0.000 0.000 0.922 142 Q CA 0.900 56.703 55.803 0.000 0.000 0.902 142 Q CB 0.346 29.084 28.738 -0.000 0.000 0.946 142 Q HN 0.412 nan 8.270 nan 0.000 0.350 143 V N 0.000 119.914 119.914 0.000 0.000 2.409 143 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 143 V CA 0.000 62.300 62.300 0.000 0.000 1.235 143 V CB 0.000 31.823 31.823 0.000 0.000 1.184 143 V HN 0.000 nan 8.190 nan 0.000 0.556