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_5 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 0.689 120.889 120.200 -0.000 0.000 2.170 4 E HA -0.320 4.030 4.350 -0.000 0.000 0.214 4 E C 1.111 177.711 176.600 -0.000 0.000 1.344 4 E CA 1.546 57.946 56.400 0.000 0.000 0.714 4 E CB -0.903 28.797 29.700 0.001 0.000 1.112 4 E HN 0.420 nan 8.360 nan 0.000 0.350 5 K N 1.952 122.352 120.400 -0.001 0.000 2.103 5 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 5 K C 1.635 178.235 176.600 -0.001 0.000 1.048 5 K CA 2.133 58.420 56.287 -0.001 0.000 0.930 5 K CB -0.267 32.232 32.500 -0.001 0.000 0.716 5 K HN 0.502 nan 8.250 nan 0.000 0.444 6 K N 2.096 122.495 120.400 -0.001 0.000 2.228 6 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 6 K C 2.025 178.624 176.600 -0.001 0.000 1.051 6 K CA 0.629 56.914 56.287 -0.002 0.000 0.960 6 K CB -0.416 32.083 32.500 -0.003 0.000 0.743 6 K HN 0.169 nan 8.250 nan 0.000 0.458 7 R N 1.171 121.671 120.500 -0.000 0.000 2.198 7 R HA -0.193 4.147 4.340 -0.000 0.000 0.258 7 R C 1.850 178.151 176.300 0.002 0.000 1.173 7 R CA 1.762 57.863 56.100 0.001 0.000 0.991 7 R CB -0.092 30.209 30.300 0.002 0.000 0.879 7 R HN 0.148 nan 8.270 nan 0.000 0.460 8 R N -0.095 120.406 120.500 0.001 0.000 2.117 8 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 8 R C 2.204 178.505 176.300 0.002 0.000 1.143 8 R CA 1.773 57.874 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 0.084 122.903 122.820 -0.001 0.000 2.015 9 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 9 A C 2.249 179.834 177.584 0.001 0.000 1.163 9 A CA 1.467 53.502 52.037 -0.004 0.000 0.646 9 A CB -0.691 18.303 19.000 -0.009 0.000 0.806 9 A HN 0.373 nan 8.150 nan 0.000 0.448 10 A N 0.170 122.992 122.820 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 -1.493 113.069 114.554 0.013 0.000 2.652 11 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 11 T C 1.998 176.712 174.700 0.024 0.000 1.039 11 T CA 2.211 64.321 62.100 0.016 0.000 1.153 11 T CB -0.982 67.894 68.868 0.013 0.000 0.863 11 T HN 0.784 nan 8.240 nan 0.000 0.428 12 A N 2.060 124.893 122.820 0.022 0.000 1.997 12 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 12 A C 2.565 180.184 177.584 0.058 0.000 1.172 12 A CA 1.671 53.727 52.037 0.032 0.000 0.645 12 A CB -0.718 18.291 19.000 0.015 0.000 0.813 12 A HN 0.379 nan 8.150 nan 0.000 0.454 13 R N -0.456 120.073 120.500 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 1.729 57.875 56.100 0.076 0.000 0.936 13 R CB -0.668 29.659 30.300 0.045 0.000 0.839 13 R HN 0.617 nan 8.270 nan 0.000 0.429 14 R N 0.311 120.843 120.500 0.053 0.000 2.119 14 R HA -0.193 4.147 4.340 -0.000 0.000 0.246 14 R C 2.326 178.650 176.300 0.040 0.000 1.146 14 R CA 1.730 57.853 56.100 0.039 0.000 0.962 14 R CB -0.149 30.166 30.300 0.025 0.000 0.863 14 R HN 0.281 nan 8.270 nan 0.000 0.442 15 Q N -0.525 119.305 119.800 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 1.766 57.596 55.803 0.044 0.000 0.838 15 Q CB -0.835 27.932 28.738 0.048 0.000 0.899 15 Q HN 0.525 nan 8.270 nan 0.000 0.423 16 H N 0.723 119.794 119.070 0.002 0.000 2.394 16 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 16 H C 1.967 177.296 175.328 0.002 0.000 1.113 16 H CA 1.707 57.756 56.048 0.001 0.000 1.277 16 H CB -0.190 29.573 29.762 0.001 0.000 1.370 16 H HN 0.112 nan 8.280 nan 0.000 0.506 17 L N -0.164 121.041 121.223 -0.030 0.000 2.044 17 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 17 L C 2.559 179.382 176.870 -0.078 0.000 1.075 17 L CA 1.344 56.139 54.840 -0.075 0.000 0.747 17 L CB -0.353 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 -0.371 120.006 120.400 -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 1.872 58.140 56.287 -0.031 0.000 0.927 18 K CB -0.344 32.149 32.500 -0.012 0.000 0.713 18 K HN 0.101 nan 8.250 nan 0.000 0.443 19 S N 0.151 115.809 115.700 -0.070 0.000 2.423 19 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 19 S C 1.891 176.424 174.600 -0.112 0.000 1.014 19 S CA 0.978 59.131 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 0.881 123.600 122.820 -0.170 0.000 2.014 20 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 20 A C 2.115 179.646 177.584 -0.088 0.000 1.163 20 A CA 0.958 52.897 52.037 -0.163 0.000 0.652 20 A CB -0.409 18.461 19.000 -0.217 0.000 0.808 20 A HN 0.602 nan 8.150 nan 0.000 0.449 21 M N -0.657 118.901 119.600 -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 1.312 56.587 55.300 -0.042 0.000 1.131 21 M CB -0.564 32.017 32.600 -0.031 0.000 1.316 21 M HN 0.331 nan 8.290 nan 0.000 0.415 22 L N -0.001 121.202 121.223 -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 1.722 56.548 54.840 -0.023 0.000 0.755 22 L CB -0.925 41.122 42.059 -0.021 0.000 0.889 22 L HN 0.464 nan 8.230 nan 0.000 0.432 23 Q N 0.054 119.834 119.800 -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 1.767 57.552 55.803 -0.030 0.000 0.872 23 Q CB -0.134 28.579 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 -0.176 4.164 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 1.233 56.060 54.840 -0.021 0.000 0.745 24 L CB -0.515 41.530 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 -0.317 4.003 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 2.462 54.493 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 -0.591 119.317 119.914 -0.009 0.000 2.277 26 V HA -0.291 3.829 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 3.310 65.606 62.300 -0.007 0.000 1.047 26 V CB -0.875 30.944 31.823 -0.008 0.000 0.649 26 V HN 0.720 nan 8.190 nan 0.000 0.447 27 T N -1.797 112.753 114.554 -0.007 0.000 2.962 27 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 27 T C 1.656 176.353 174.700 -0.005 0.000 1.088 27 T CA 1.692 63.788 62.100 -0.006 0.000 1.127 27 T CB -0.156 68.708 68.868 -0.007 0.000 0.883 27 T HN 0.686 nan 8.240 nan 0.000 0.493 28 E N 0.101 120.298 120.200 -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 0.262 56.659 56.400 -0.004 0.000 0.839 28 E CB -0.285 29.413 29.700 -0.005 0.000 0.787 28 E HN 0.505 nan 8.360 nan 0.000 0.473 29 I N 1.486 122.054 120.570 -0.004 0.000 2.163 29 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 29 I C 2.017 178.133 176.117 -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 0.044 120.243 120.200 -0.002 0.000 2.285 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 0.997 30 E CA 0.557 56.956 56.400 -0.001 0.000 0.845 30 E CB -0.240 29.460 29.700 -0.001 0.000 0.782 30 E HN 0.447 nan 8.360 nan 0.000 0.491 31 K N 1.212 121.611 120.400 -0.001 0.000 1.985 31 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 31 K C 2.267 178.867 176.600 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 0.804 121.004 120.200 -0.000 0.000 2.085 32 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 32 E C 1.900 178.499 176.600 -0.000 0.000 0.994 32 E CA 1.154 57.554 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 1.424 124.243 122.820 -0.001 0.000 1.841 33 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 33 A C 2.470 180.054 177.584 0.000 0.000 1.199 33 A CA 2.354 54.390 52.037 -0.001 0.000 0.621 33 A CB -1.117 17.883 19.000 -0.002 0.000 0.835 33 A HN 0.445 nan 8.150 nan 0.000 0.445 34 A N -0.393 122.428 122.820 0.002 0.000 1.877 34 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 34 A C 2.562 180.150 177.584 0.006 0.000 1.186 34 A CA 2.392 54.431 52.037 0.004 0.000 0.620 34 A CB -1.233 17.770 19.000 0.004 0.000 0.822 34 A HN 1.225 nan 8.150 nan 0.000 0.443 35 A N -0.175 122.648 122.820 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 2.601 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 -0.285 120.117 120.400 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 -0.142 120.061 120.200 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 1.914 58.320 56.400 0.011 0.000 0.812 37 E CB -0.303 29.403 29.700 0.010 0.000 0.743 37 E HN 0.181 nan 8.360 nan 0.000 0.453 38 V N 1.180 121.107 119.914 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 0.034 120.258 120.200 0.039 0.000 2.118 39 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 39 E C 2.292 178.944 176.600 0.087 0.000 0.992 39 E CA 1.407 57.841 56.400 0.057 0.000 0.804 39 E CB -0.238 29.486 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 2.053 178.729 176.600 0.126 0.000 1.049 40 K CA 1.111 57.440 56.287 0.069 0.000 0.933 40 K CB 0.208 32.722 32.500 0.024 0.000 0.717 40 K HN -0.012 nan 8.250 nan 0.000 0.442 41 Q N 0.229 120.084 119.800 0.091 0.000 2.331 41 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 41 Q C 1.284 177.338 176.000 0.091 0.000 0.944 41 Q CA 1.002 56.856 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 -0.562 118.199 118.700 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 1.986 177.999 175.900 0.187 0.000 1.159 43 Y CA 1.513 59.701 58.100 0.147 0.000 1.125 43 Y CB -0.428 38.113 38.460 0.136 0.000 0.969 43 Y HN -0.017 nan 8.280 nan 0.000 0.492 44 L N -0.006 121.404 121.223 0.312 0.000 2.191 44 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 44 L C 2.797 179.689 176.870 0.037 0.000 1.103 44 L CA 0.844 55.790 54.840 0.178 0.000 0.769 44 L CB -1.065 41.109 42.059 0.193 0.000 0.908 44 L HN 0.424 nan 8.230 nan 0.000 0.438 45 A N 1.153 123.985 122.820 0.021 0.000 1.917 45 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 45 A C 2.180 179.714 177.584 -0.084 0.000 1.182 45 A CA 2.162 54.187 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 -2.434 117.656 120.200 -0.184 0.000 2.251 46 E HA -0.015 4.335 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 0.381 56.613 56.400 -0.280 0.000 0.868 46 E CB -0.454 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 0.817 119.739 119.070 -0.247 0.000 2.559 47 H HA 0.170 4.726 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 1.004 56.910 56.048 -0.237 0.000 1.195 47 H CB 0.720 30.219 29.762 -0.437 0.000 1.368 47 H HN 0.093 nan 8.280 nan 0.000 0.592 48 S N 0.491 116.186 115.700 -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 -0.943 57.262 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 -0.983 62.104 63.100 -0.021 0.000 0.784 49 P CB -0.195 31.483 31.700 -0.037 0.000 0.923 50 P HA -0.090 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 63.473 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 2.659 123.884 121.223 0.002 0.000 2.529 51 L HA 0.055 4.395 4.340 -0.000 0.000 0.287 51 L C 0.363 177.234 176.870 0.002 0.000 1.241 51 L CA 0.765 55.607 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 5.813 121.513 115.700 0.001 0.000 2.524 52 S HA 0.360 4.830 4.470 -0.000 0.000 0.227 52 S C -0.610 173.991 174.600 0.002 0.000 1.304 52 S CA -1.057 57.144 58.200 0.001 0.000 1.185 52 S CB 0.207 63.406 63.200 -0.001 0.000 1.104 52 S HN 0.582 nan 8.310 nan 0.000 0.475 53 L N 3.340 124.565 121.223 0.003 0.000 2.628 53 L HA 0.311 4.651 4.340 -0.000 0.000 0.274 53 L C -2.057 174.815 176.870 0.003 0.000 1.209 53 L CA -0.772 54.071 54.840 0.004 0.000 0.930 53 L CB -1.759 40.303 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 0.236 63.337 63.100 0.002 0.000 0.775 54 P CB 0.206 31.907 31.700 0.002 0.000 1.351 55 G N -0.923 107.877 108.800 0.001 0.000 2.529 55 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.167 55 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.167 55 G C 0.879 175.779 174.900 0.001 0.000 1.615 55 G CA 1.766 46.866 45.100 0.000 0.000 0.885 55 G HN 0.582 nan 8.290 nan 0.000 0.394 56 S N -1.374 114.326 115.700 0.000 0.000 3.770 56 S HA 0.103 4.573 4.470 -0.000 0.000 0.238 56 S C 2.085 176.684 174.600 -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 1.772 121.371 119.600 -0.001 0.000 2.987 57 M HA 0.209 4.689 4.480 -0.000 0.000 0.270 57 M C 2.327 178.625 176.300 -0.002 0.000 1.241 57 M CA 1.111 56.410 55.300 -0.002 0.000 1.051 57 M CB -1.056 31.543 32.600 -0.002 0.000 1.011 57 M HN 0.208 nan 8.290 nan 0.000 0.566 58 Q N 0.622 120.420 119.800 -0.002 0.000 2.135 58 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 58 Q C 2.152 178.151 176.000 -0.001 0.000 0.981 58 Q CA 2.114 57.916 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 0.547 120.747 120.200 -0.000 0.000 2.021 59 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 59 E C 2.083 178.685 176.600 0.003 0.000 1.015 59 E CA 1.333 57.734 56.400 0.001 0.000 0.824 59 E CB -0.924 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 0.908 122.132 121.223 0.002 0.000 2.051 60 L HA -0.266 4.074 4.340 -0.000 0.000 0.214 60 L C 3.009 179.881 176.870 0.003 0.000 1.076 60 L CA 2.032 56.875 54.840 0.004 0.000 0.758 60 L CB -0.712 41.349 42.059 0.003 0.000 0.890 60 L HN 0.231 nan 8.230 nan 0.000 0.433 61 Q N -0.369 119.431 119.800 -0.000 0.000 2.020 61 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 61 Q C 2.149 178.148 176.000 -0.002 0.000 0.982 61 Q CA 1.591 57.392 55.803 -0.004 0.000 0.838 61 Q CB -0.135 28.599 28.738 -0.008 0.000 0.899 61 Q HN 0.347 nan 8.270 nan 0.000 0.423 62 E N 1.019 121.219 120.200 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 1.085 57.487 56.400 0.003 0.000 0.824 62 E CB -0.429 29.272 29.700 0.003 0.000 0.762 62 E HN 0.191 nan 8.360 nan 0.000 0.454 63 L N 0.406 121.635 121.223 0.011 0.000 2.021 63 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 63 L C 2.227 179.113 176.870 0.026 0.000 1.074 63 L CA 2.369 57.219 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 -0.693 115.021 115.700 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 1.770 59.991 58.200 0.036 0.000 1.011 64 S CB -0.389 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 1.242 121.659 120.400 0.028 0.000 2.057 65 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 65 K C 2.169 178.810 176.600 0.068 0.000 1.050 65 K CA 1.454 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 1.087 121.515 120.400 0.047 0.000 2.001 66 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 66 K C 2.016 178.650 176.600 0.055 0.000 1.050 66 K CA 1.724 58.037 56.287 0.043 0.000 0.934 66 K CB -0.350 32.167 32.500 0.028 0.000 0.718 66 K HN 0.129 nan 8.250 nan 0.000 0.443 67 L N 0.095 121.353 121.223 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 56.900 54.840 0.052 0.000 0.755 67 L CB -1.261 40.828 42.059 0.051 0.000 0.888 67 L HN 0.532 nan 8.230 nan 0.000 0.432 68 H N 0.466 119.540 119.070 0.006 0.000 2.400 68 H HA -0.252 4.304 4.556 -0.000 0.000 0.295 68 H C 1.994 177.324 175.328 0.005 0.000 1.118 68 H CA 2.060 58.111 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 0.791 123.692 122.820 0.135 0.000 1.898 69 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 69 A C 2.544 180.132 177.584 0.006 0.000 1.183 69 A CA 1.286 53.372 52.037 0.082 0.000 0.622 69 A CB -0.422 18.629 19.000 0.084 0.000 0.824 69 A HN 0.409 nan 8.150 nan 0.000 0.444 70 K N -0.142 120.263 120.400 0.009 0.000 2.103 70 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 70 K C 1.773 178.359 176.600 -0.025 0.000 1.048 70 K CA 1.463 57.750 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 1.429 121.963 120.570 -0.059 0.000 2.118 71 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 71 I C 1.582 177.646 176.117 -0.088 0.000 1.070 71 I CA 1.561 62.808 61.300 -0.088 0.000 1.327 71 I CB -0.405 37.495 38.000 -0.167 0.000 1.034 71 I HN 0.209 nan 8.210 nan 0.000 0.405 72 D N 0.098 120.430 120.400 -0.114 0.000 2.178 72 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 72 D C 2.237 178.513 176.300 -0.041 0.000 0.980 72 D CA 1.331 55.283 54.000 -0.081 0.000 0.842 72 D CB -0.213 40.545 40.800 -0.070 0.000 0.948 72 D HN 0.218 nan 8.370 nan 0.000 0.472 73 S N -0.130 115.553 115.700 -0.027 0.000 2.336 73 S HA -0.134 4.336 4.470 -0.000 0.000 0.214 73 S C 2.140 176.739 174.600 -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 2.336 64.642 62.300 0.010 0.000 1.051 74 V CB -1.196 30.634 31.823 0.010 0.000 0.658 74 V HN 0.565 nan 8.190 nan 0.000 0.455 75 D N 0.127 120.530 120.400 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 55.724 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 0.546 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 1.956 178.614 176.600 0.098 0.000 1.004 76 E CA 1.351 57.774 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 0.113 120.350 120.200 0.060 0.000 2.051 77 E HA -0.220 4.130 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 0.807 57.240 56.400 0.054 0.000 0.799 77 E CB -0.211 29.507 29.700 0.029 0.000 0.748 77 E HN 0.153 nan 8.360 nan 0.000 0.449 78 R N 0.247 120.782 120.500 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 1.791 122.083 120.300 -0.014 0.000 2.114 79 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 79 Y C 1.956 177.849 175.900 -0.012 0.000 1.143 79 Y CA 2.079 60.171 58.100 -0.013 0.000 1.135 79 Y CB -0.259 38.194 38.460 -0.011 0.000 0.980 79 Y HN 0.146 nan 8.280 nan 0.000 0.499 80 D N -0.573 119.955 120.400 0.214 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 2.182 56.243 54.000 0.103 0.000 0.836 80 D CB -0.634 40.228 40.800 0.103 0.000 0.951 80 D HN 0.408 nan 8.370 nan 0.000 0.449 81 T N 0.800 115.338 114.554 -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 1.702 63.771 62.100 -0.051 0.000 1.153 81 T CB -0.334 68.509 68.868 -0.041 0.000 0.863 81 T HN 0.322 nan 8.240 nan 0.000 0.428 82 E N 0.614 120.732 120.200 -0.136 0.000 2.130 82 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 82 E C 2.036 178.512 176.600 -0.206 0.000 0.998 82 E CA 1.202 57.498 56.400 -0.173 0.000 0.806 82 E CB -0.247 29.324 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 1.927 64.091 62.300 -0.226 0.000 1.065 83 V CB -0.392 31.283 31.823 -0.246 0.000 0.681 83 V HN 0.215 nan 8.190 nan 0.000 0.462 84 K N -0.402 119.946 120.400 -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 0.824 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 0.911 122.093 121.223 -0.068 0.000 2.023 85 L HA -0.220 4.120 4.340 -0.000 0.000 0.205 85 L C 2.261 179.097 176.870 -0.055 0.000 1.073 85 L CA 1.286 56.091 54.840 -0.058 0.000 0.745 85 L CB -0.144 41.876 42.059 -0.065 0.000 0.900 85 L HN 0.241 nan 8.230 nan 0.000 0.435 86 Q N -0.187 119.570 119.800 -0.072 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 -0.269 28.421 28.738 -0.080 0.000 0.920 86 Q HN 0.395 nan 8.270 nan 0.000 0.415 87 K N -0.075 120.299 120.400 -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 58.170 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 1.539 116.078 114.554 -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 1.637 63.725 62.100 -0.019 0.000 1.155 88 T CB -0.254 68.601 68.868 -0.022 0.000 0.863 88 T HN 0.192 nan 8.240 nan 0.000 0.420 89 I N 0.841 121.399 120.570 -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 -0.295 37.692 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 0.273 nan 8.250 nan 0.000 0.439 91 E N -0.113 120.084 120.200 -0.005 0.000 2.130 91 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 91 E C 1.616 178.218 176.600 0.005 0.000 0.998 91 E CA 1.663 58.063 56.400 -0.001 0.000 0.806 91 E CB -0.136 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 -1.152 120.075 121.223 0.007 0.000 2.418 92 L HA 0.170 4.510 4.340 -0.000 0.000 0.218 92 L C 1.692 178.581 176.870 0.032 0.000 1.125 92 L CA 1.088 55.939 54.840 0.018 0.000 0.835 92 L CB -0.354 41.717 42.059 0.019 0.000 0.953 92 L HN -0.050 nan 8.230 nan 0.000 0.454 93 E N 0.744 120.958 120.200 0.022 0.000 2.072 93 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 93 E C 1.559 178.180 176.600 0.034 0.000 0.985 93 E CA 1.343 57.758 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 0.835 121.249 120.400 0.023 0.000 2.117 94 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 94 D C 2.037 178.356 176.300 0.033 0.000 0.987 94 D CA 0.885 54.900 54.000 0.024 0.000 0.829 94 D CB -0.260 40.548 40.800 0.014 0.000 0.961 94 D HN 0.168 nan 8.370 nan 0.000 0.460 95 L N 0.174 121.412 121.223 0.026 0.000 2.201 95 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 95 L C 2.182 179.071 176.870 0.032 0.000 1.105 95 L CA 0.651 55.499 54.840 0.014 0.000 0.775 95 L CB -0.322 41.736 42.059 -0.000 0.000 0.913 95 L HN -0.053 nan 8.230 nan 0.000 0.440 96 S N -1.066 114.687 115.700 0.088 0.000 2.603 96 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 96 S C 1.540 176.291 174.600 0.251 0.000 0.972 96 S CA 0.680 59.009 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 1.219 121.109 119.800 0.150 0.000 2.606 97 Q HA 0.324 4.664 4.340 -0.000 0.000 0.215 97 Q C 1.717 177.819 176.000 0.170 0.000 0.908 97 Q CA 0.742 56.648 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 -0.188 120.260 120.400 0.081 0.000 2.588 98 K HA -0.156 4.164 4.320 -0.000 0.000 0.196 98 K C 1.196 177.799 176.600 0.005 0.000 1.044 98 K CA 0.914 57.224 56.287 0.039 0.000 0.934 98 K CB 0.036 32.540 32.500 0.007 0.000 0.773 98 K HN 0.228 nan 8.250 nan 0.000 0.489 99 L N -0.932 120.292 121.223 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 -0.289 41.466 42.059 -0.507 0.000 1.075 99 L HN 0.084 nan 8.230 nan 0.000 0.479 100 F N 1.783 121.802 119.950 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 0.107 0.000 1.133 100 F CA 1.856 59.992 58.000 0.228 0.000 1.188 100 F CB -0.585 38.545 39.000 0.216 0.000 0.968 100 F HN 0.399 nan 8.300 nan 0.000 0.476 101 D N 0.697 121.141 120.400 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 0.450 54.403 54.000 -0.078 0.000 0.991 101 D CB 0.072 40.945 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 -0.025 54.770 54.840 -0.075 0.000 1.868 102 L CB 0.354 42.382 42.059 -0.051 0.000 1.883 102 L HN -0.005 nan 8.230 nan 0.000 0.620 103 R N -0.713 119.719 120.500 -0.114 0.000 4.126 103 R HA 0.559 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 1.358 110.036 108.800 -0.204 0.000 2.247 104 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.229 104 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.229 104 G C -1.538 173.348 174.900 -0.023 0.000 1.345 104 G CA -0.557 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 0.766 121.249 120.400 0.138 0.000 2.339 105 K HA 0.546 4.865 4.320 -0.000 0.000 0.286 105 K C -0.358 176.337 176.600 0.159 0.000 1.050 105 K CA -0.342 56.088 56.287 0.238 0.000 0.956 105 K CB 0.023 32.605 32.500 0.136 0.000 0.990 105 K HN 0.549 nan 8.250 nan 0.000 0.475 106 F N 1.074 121.094 119.950 0.116 0.000 2.575 106 F HA 0.562 5.089 4.527 -0.000 0.000 0.330 106 F C -0.427 175.403 175.800 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 0.490 120.991 120.400 0.169 0.000 2.319 107 K HA 0.301 4.621 4.320 -0.000 0.000 0.265 107 K C -0.009 176.649 176.600 0.097 0.000 1.000 107 K CA -0.227 56.098 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 -0.008 120.496 120.500 0.006 0.000 3.146 108 R HA -0.133 4.207 4.340 -0.000 0.000 0.250 108 R C -2.481 173.843 176.300 0.039 0.000 0.912 108 R CA -0.028 56.091 56.100 0.031 0.000 0.633 108 R CB -2.358 27.994 30.300 0.086 0.000 1.180 108 R HN 0.534 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 0.511 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 1.064 178.373 177.300 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 -0.953 120.272 121.223 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 0.777 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 1.273 121.749 120.500 -0.040 0.000 2.204 112 R HA -0.212 4.128 4.340 -0.000 0.000 0.319 112 R C 0.418 176.694 176.300 -0.041 0.000 1.127 112 R CA 0.381 56.455 56.100 -0.045 0.000 1.046 112 R CB -1.155 29.126 30.300 -0.032 0.000 2.920 112 R HN 0.369 nan 8.270 nan 0.000 0.506 113 R N 2.458 122.928 120.500 -0.049 0.000 2.220 113 R HA 0.320 4.660 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 55.794 56.100 -0.042 0.000 0.920 113 R CB 0.951 31.221 30.300 -0.049 0.000 1.062 113 R HN 0.285 nan 8.270 nan 0.000 0.469 114 V N 5.464 125.360 119.914 -0.029 0.000 2.495 114 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 114 V C -0.403 175.679 176.094 -0.021 0.000 1.031 114 V CA -0.789 61.496 62.300 -0.025 0.000 0.871 114 V CB 1.846 33.657 31.823 -0.021 0.000 0.988 114 V HN 0.842 nan 8.190 nan 0.000 0.432 115 R N 4.230 124.718 120.500 -0.020 0.000 2.608 115 R HA 0.639 4.979 4.340 -0.000 0.000 0.255 115 R C 0.074 176.364 176.300 -0.016 0.000 1.086 115 R CA -0.746 55.343 56.100 -0.018 0.000 1.125 115 R CB 1.271 31.560 30.300 -0.019 0.000 1.193 115 R HN 0.873 nan 8.270 nan 0.000 0.553 116 M N 0.026 119.617 119.600 -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 55.150 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 2.794 118.488 115.700 -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 1.086 64.288 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 1.839 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 -0.315 120.092 120.400 0.012 0.000 2.178 119 D HA -0.013 4.627 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 1.417 55.459 54.000 0.069 0.000 0.842 119 D CB -0.113 40.757 40.800 0.118 0.000 0.948 119 D HN 0.356 nan 8.370 nan 0.000 0.472 120 A N 0.451 123.264 122.820 -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 18.206 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 -0.170 4.310 4.480 -0.000 0.000 0.261 121 M C 1.931 178.145 176.300 -0.144 0.000 1.066 121 M CA 1.891 57.141 55.300 -0.083 0.000 1.107 121 M CB -0.488 32.073 32.600 -0.065 0.000 1.356 121 M HN 0.311 nan 8.290 nan 0.000 0.406 122 L N 0.568 121.646 121.223 -0.242 0.000 2.017 122 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 122 L C 2.723 179.305 176.870 -0.481 0.000 1.073 122 L CA 2.091 56.670 54.840 -0.435 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 2.226 178.488 176.300 -0.062 0.000 1.137 123 R CA 1.630 57.662 56.100 -0.113 0.000 0.943 123 R CB -0.467 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 0.718 123.499 122.820 -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 -1.606 119.580 121.223 -0.063 0.000 2.354 125 L HA 0.128 4.468 4.340 -0.000 0.000 0.212 125 L C 1.731 178.579 176.870 -0.036 0.000 1.091 125 L CA 0.383 55.194 54.840 -0.048 0.000 0.828 125 L CB -0.013 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 -1.813 119.386 121.223 -0.040 0.000 2.731 126 L HA 0.372 4.712 4.340 -0.000 0.000 0.240 126 L C 1.645 178.526 176.870 0.018 0.000 1.120 126 L CA 0.322 55.157 54.840 -0.008 0.000 0.913 126 L CB -0.136 41.922 42.059 -0.001 0.000 1.213 126 L HN 0.294 nan 8.230 nan 0.000 0.515 127 G N 1.888 110.698 108.800 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 1.622 46.741 45.100 0.032 0.000 0.980 127 G HN 0.430 nan 8.290 nan 0.000 0.548 128 S N 0.781 116.505 115.700 0.040 0.000 2.365 128 S HA -0.127 4.343 4.470 -0.000 0.000 0.221 128 S C 1.540 176.172 174.600 0.053 0.000 1.037 128 S CA 2.352 60.575 58.200 0.039 0.000 1.060 128 S CB -0.235 62.980 63.200 0.024 0.000 0.974 128 S HN 1.045 nan 8.310 nan 0.000 0.427 129 K N 2.175 122.607 120.400 0.053 0.000 2.121 129 K HA 0.132 4.452 4.320 -0.000 0.000 0.235 129 K C -0.655 176.016 176.600 0.120 0.000 1.200 129 K CA -0.023 56.300 56.287 0.060 0.000 1.115 129 K CB -0.813 31.711 32.500 0.040 0.000 1.474 129 K HN 0.654 nan 8.250 nan 0.000 0.295 130 H N 2.250 121.319 119.070 -0.001 0.000 2.538 130 H HA 0.301 4.857 4.556 -0.000 0.000 0.239 130 H C -1.355 173.973 175.328 -0.001 0.000 1.401 130 H CA -0.654 55.393 56.048 -0.001 0.000 1.499 130 H CB 0.233 29.995 29.762 -0.002 0.000 1.624 130 H HN 0.105 nan 8.280 nan 0.000 0.524 131 K N 4.017 124.345 120.400 -0.120 0.000 2.385 131 K HA 0.373 4.693 4.320 -0.000 0.000 0.229 131 K C -1.328 175.184 176.600 -0.146 0.000 1.089 131 K CA -0.461 55.726 56.287 -0.167 0.000 1.060 131 K CB -0.185 32.272 32.500 -0.071 0.000 1.698 131 K HN 0.357 nan 8.250 nan 0.000 0.469 132 V N 3.352 123.125 119.914 -0.234 0.000 2.707 132 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 132 V C 0.304 176.333 176.094 -0.108 0.000 1.013 132 V CA -1.091 61.145 62.300 -0.107 0.000 0.908 132 V CB 1.162 32.977 31.823 -0.013 0.000 1.051 132 V HN 0.643 nan 8.190 nan 0.000 0.476 133 N N 4.900 123.551 118.700 -0.082 0.000 2.938 133 N HA 0.058 4.798 4.740 -0.000 0.000 0.286 133 N C 0.574 176.073 175.510 -0.019 0.000 1.316 133 N CA -0.433 52.584 53.050 -0.055 0.000 1.063 133 N CB 0.177 38.638 38.487 -0.043 0.000 1.388 133 N HN 0.839 nan 8.380 nan 0.000 0.545 134 M N -0.007 119.592 119.600 -0.001 0.000 2.240 134 M HA -0.033 4.447 4.480 -0.000 0.000 0.346 134 M C -0.329 175.979 176.300 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 32.940 32.600 0.041 0.000 1.786 134 M HN 0.354 nan 8.290 nan 0.000 0.457 135 D N 2.872 123.278 120.400 0.010 0.000 2.061 135 D HA 0.035 4.675 4.640 -0.000 0.000 0.314 135 D C 0.857 177.161 176.300 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 41.287 40.800 0.004 0.000 1.911 135 D HN 0.599 nan 8.370 nan 0.000 0.481 136 L N -0.494 120.733 121.223 0.005 0.000 2.325 136 L HA 0.144 4.484 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 -0.287 41.775 42.059 0.004 0.000 2.633 136 L HN -0.085 nan 8.230 nan 0.000 0.537 137 R N 2.656 123.158 120.500 0.003 0.000 2.763 137 R HA 0.163 4.503 4.340 -0.000 0.000 0.348 137 R C 0.484 176.786 176.300 0.003 0.000 0.826 137 R CA 0.733 56.835 56.100 0.002 0.000 1.109 137 R CB -0.587 29.713 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 0.303 19.305 19.000 0.003 0.000 1.159 138 A HN 0.739 nan 8.150 nan 0.000 0.505 139 N N -1.631 117.071 118.700 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 52.734 53.050 0.002 0.000 0.885 139 N CB 1.183 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 2.568 123.791 121.223 0.002 0.000 2.386 140 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 140 L C -0.770 176.101 176.870 0.001 0.000 0.993 140 L CA -0.742 54.099 54.840 0.002 0.000 0.819 140 L CB 1.413 43.473 42.059 0.002 0.000 1.294 140 L HN 0.481 nan 8.230 nan 0.000 0.414 141 K N 2.618 123.019 120.400 0.001 0.000 2.490 141 K HA -0.171 4.149 4.320 -0.000 0.000 0.264 141 K C 0.598 177.199 176.600 0.001 0.000 1.027 141 K CA 0.850 57.137 56.287 0.001 0.000 1.139 141 K CB -0.071 32.429 32.500 0.001 0.000 0.792 141 K HN 0.676 nan 8.250 nan 0.000 0.479 142 Q N 1.782 121.583 119.800 0.000 0.000 1.406 142 Q HA 0.001 4.341 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 0.904 56.707 55.803 0.000 0.000 0.902 142 Q CB 0.346 29.083 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