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 1ytz_1_I DATA FIRST_RESID 3 DATA SEQUENCE EEKKRRAATA RRQHLKSAML QLAVTEIEKE AAAKEVEKQN YLAEHSPPLS DATA SEQUENCE LPGSMQELQE LSKKLHAKID SVDEERYDTE VKLQKTNKEL 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 0.686 120.886 120.200 -0.000 0.000 2.113 4 E HA -0.314 4.036 4.350 0.000 0.000 0.203 4 E C 1.079 177.679 176.600 -0.000 0.000 1.346 4 E CA 1.508 57.908 56.400 0.000 0.000 0.708 4 E CB -0.923 28.777 29.700 0.001 0.000 1.085 4 E HN 0.413 nan 8.360 nan 0.000 0.338 5 K N 1.917 122.317 120.400 -0.001 0.000 2.147 5 K HA -0.245 4.075 4.320 0.000 0.000 0.205 5 K C 1.604 178.203 176.600 -0.001 0.000 1.049 5 K CA 2.055 58.342 56.287 -0.001 0.000 0.936 5 K CB -0.202 32.298 32.500 -0.001 0.000 0.722 5 K HN 0.494 nan 8.250 nan 0.000 0.446 6 K N 2.115 122.514 120.400 -0.002 0.000 2.305 6 K HA -0.031 4.289 4.320 0.000 0.000 0.199 6 K C 2.001 178.600 176.600 -0.001 0.000 1.047 6 K CA 0.543 56.828 56.287 -0.002 0.000 0.976 6 K CB -0.389 32.110 32.500 -0.003 0.000 0.765 6 K HN 0.155 nan 8.250 nan 0.000 0.474 7 R N 1.192 121.692 120.500 -0.000 0.000 2.198 7 R HA -0.194 4.146 4.340 0.000 0.000 0.258 7 R C 1.824 178.125 176.300 0.002 0.000 1.173 7 R CA 1.739 57.839 56.100 0.001 0.000 0.991 7 R CB -0.085 30.216 30.300 0.002 0.000 0.879 7 R HN 0.135 nan 8.270 nan 0.000 0.460 8 R N -0.014 120.486 120.500 0.001 0.000 2.103 8 R HA -0.111 4.229 4.340 0.000 0.000 0.242 8 R C 2.225 178.525 176.300 0.001 0.000 1.142 8 R CA 1.867 57.967 56.100 0.001 0.000 0.960 8 R CB -0.644 29.656 30.300 -0.000 0.000 0.858 8 R HN 0.393 nan 8.270 nan 0.000 0.439 9 A N 0.114 122.933 122.820 -0.002 0.000 2.019 9 A HA -0.043 4.277 4.320 0.000 0.000 0.219 9 A C 2.263 179.847 177.584 0.000 0.000 1.164 9 A CA 1.565 53.599 52.037 -0.005 0.000 0.644 9 A CB -0.747 18.247 19.000 -0.009 0.000 0.805 9 A HN 0.383 nan 8.150 nan 0.000 0.449 10 A N 0.119 122.941 122.820 0.003 0.000 1.858 10 A HA -0.143 4.177 4.320 0.000 0.000 0.216 10 A C 2.514 180.106 177.584 0.014 0.000 1.190 10 A CA 2.784 54.826 52.037 0.008 0.000 0.617 10 A CB -1.582 17.422 19.000 0.007 0.000 0.827 10 A HN 0.779 nan 8.150 nan 0.000 0.443 11 T N -1.482 113.080 114.554 0.012 0.000 2.652 11 T HA -0.104 4.246 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 2.228 64.338 62.100 0.016 0.000 1.153 11 T CB -0.991 67.885 68.868 0.012 0.000 0.863 11 T HN 0.794 nan 8.240 nan 0.000 0.428 12 A N 2.107 124.939 122.820 0.021 0.000 1.958 12 A HA -0.186 4.134 4.320 0.000 0.000 0.221 12 A C 2.564 180.182 177.584 0.057 0.000 1.178 12 A CA 1.708 53.763 52.037 0.030 0.000 0.642 12 A CB -0.720 18.287 19.000 0.012 0.000 0.816 12 A HN 0.383 nan 8.150 nan 0.000 0.453 13 R N -0.482 120.046 120.500 0.047 0.000 2.070 13 R HA -0.085 4.255 4.340 0.000 0.000 0.232 13 R C 2.342 178.699 176.300 0.094 0.000 1.138 13 R CA 1.740 57.886 56.100 0.078 0.000 0.936 13 R CB -0.697 29.631 30.300 0.047 0.000 0.839 13 R HN 0.619 nan 8.270 nan 0.000 0.429 14 R N 0.318 120.851 120.500 0.054 0.000 2.119 14 R HA -0.199 4.141 4.340 0.000 0.000 0.246 14 R C 2.319 178.643 176.300 0.041 0.000 1.146 14 R CA 1.737 57.861 56.100 0.039 0.000 0.962 14 R CB -0.150 30.165 30.300 0.025 0.000 0.863 14 R HN 0.281 nan 8.270 nan 0.000 0.442 15 Q N -0.564 119.266 119.800 0.051 0.000 2.020 15 Q HA -0.199 4.142 4.340 0.000 0.000 0.202 15 Q C 2.041 178.077 176.000 0.060 0.000 0.982 15 Q CA 1.742 57.573 55.803 0.047 0.000 0.838 15 Q CB -0.829 27.939 28.738 0.049 0.000 0.899 15 Q HN 0.517 nan 8.270 nan 0.000 0.423 16 H N 0.724 119.795 119.070 0.002 0.000 2.357 16 H HA -0.096 4.460 4.556 0.000 0.000 0.296 16 H C 1.967 177.296 175.328 0.002 0.000 1.108 16 H CA 1.744 57.793 56.048 0.001 0.000 1.273 16 H CB -0.212 29.550 29.762 0.001 0.000 1.367 16 H HN 0.113 nan 8.280 nan 0.000 0.498 17 L N -0.151 121.052 121.223 -0.033 0.000 2.044 17 L HA -0.124 4.216 4.340 0.000 0.000 0.205 17 L C 2.572 179.394 176.870 -0.080 0.000 1.075 17 L CA 1.390 56.181 54.840 -0.083 0.000 0.747 17 L CB -0.363 41.695 42.059 -0.001 0.000 0.903 17 L HN 0.265 nan 8.230 nan 0.000 0.435 18 K N -0.373 120.004 120.400 -0.038 0.000 2.044 18 K HA -0.227 4.093 4.320 0.000 0.000 0.210 18 K C 2.329 178.899 176.600 -0.049 0.000 1.049 18 K CA 1.879 58.148 56.287 -0.030 0.000 0.927 18 K CB -0.354 32.139 32.500 -0.011 0.000 0.713 18 K HN 0.097 nan 8.250 nan 0.000 0.443 19 S N 0.146 115.807 115.700 -0.065 0.000 2.423 19 S HA -0.075 4.395 4.470 0.000 0.000 0.231 19 S C 1.894 176.431 174.600 -0.106 0.000 1.014 19 S CA 0.992 59.150 58.200 -0.071 0.000 0.965 19 S CB -0.114 63.048 63.200 -0.062 0.000 0.785 19 S HN 0.389 nan 8.310 nan 0.000 0.495 20 A N 0.861 123.582 122.820 -0.165 0.000 2.014 20 A HA 0.130 4.450 4.320 0.000 0.000 0.218 20 A C 2.117 179.648 177.584 -0.089 0.000 1.163 20 A CA 0.970 52.910 52.037 -0.163 0.000 0.652 20 A CB -0.408 18.459 19.000 -0.222 0.000 0.808 20 A HN 0.600 nan 8.150 nan 0.000 0.449 21 M N -0.691 118.867 119.600 -0.069 0.000 2.115 21 M HA -0.006 4.474 4.480 0.000 0.000 0.261 21 M C 2.122 178.402 176.300 -0.033 0.000 1.079 21 M CA 1.298 56.573 55.300 -0.042 0.000 1.143 21 M CB -0.543 32.039 32.600 -0.031 0.000 1.332 21 M HN 0.337 nan 8.290 nan 0.000 0.421 22 L N -0.036 121.168 121.223 -0.031 0.000 1.990 22 L HA -0.296 4.044 4.340 0.000 0.000 0.213 22 L C 2.660 179.516 176.870 -0.024 0.000 1.072 22 L CA 1.690 56.517 54.840 -0.022 0.000 0.755 22 L CB -0.926 41.121 42.059 -0.019 0.000 0.889 22 L HN 0.456 nan 8.230 nan 0.000 0.432 23 Q N 0.089 119.870 119.800 -0.032 0.000 2.173 23 Q HA -0.273 4.067 4.340 0.000 0.000 0.208 23 Q C 2.361 178.346 176.000 -0.024 0.000 0.989 23 Q CA 1.759 57.544 55.803 -0.029 0.000 0.872 23 Q CB -0.128 28.587 28.738 -0.039 0.000 0.909 23 Q HN 0.522 nan 8.270 nan 0.000 0.420 24 L N -0.383 120.823 121.223 -0.028 0.000 2.027 24 L HA -0.155 4.185 4.340 0.000 0.000 0.206 24 L C 2.287 179.148 176.870 -0.015 0.000 1.074 24 L CA 1.198 56.025 54.840 -0.021 0.000 0.745 24 L CB -0.487 41.558 42.059 -0.023 0.000 0.898 24 L HN 0.333 nan 8.230 nan 0.000 0.433 25 A N -0.433 122.378 122.820 -0.015 0.000 1.852 25 A HA -0.304 4.016 4.320 0.000 0.000 0.217 25 A C 2.326 179.905 177.584 -0.008 0.000 1.215 25 A CA 2.374 54.405 52.037 -0.010 0.000 0.641 25 A CB -1.458 17.537 19.000 -0.010 0.000 0.838 25 A HN 0.350 nan 8.150 nan 0.000 0.450 26 V N -0.547 119.362 119.914 -0.009 0.000 2.277 26 V HA -0.286 3.834 4.120 0.000 0.000 0.253 26 V C 2.602 178.693 176.094 -0.006 0.000 1.067 26 V CA 3.289 65.585 62.300 -0.007 0.000 1.047 26 V CB -0.860 30.958 31.823 -0.007 0.000 0.649 26 V HN 0.711 nan 8.190 nan 0.000 0.447 27 T N -1.771 112.779 114.554 -0.007 0.000 2.962 27 T HA -0.154 4.196 4.350 0.000 0.000 0.270 27 T C 1.661 176.358 174.700 -0.005 0.000 1.088 27 T CA 1.711 63.808 62.100 -0.006 0.000 1.127 27 T CB -0.163 68.701 68.868 -0.007 0.000 0.883 27 T HN 0.685 nan 8.240 nan 0.000 0.493 28 E N 0.098 120.295 120.200 -0.005 0.000 2.190 28 E HA 0.190 4.540 4.350 0.000 0.000 0.191 28 E C 1.888 178.487 176.600 -0.003 0.000 0.978 28 E CA 0.277 56.675 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 0.515 nan 8.360 nan 0.000 0.473 29 I N 1.445 122.013 120.570 -0.003 0.000 2.163 29 I HA -0.305 3.865 4.170 0.000 0.000 0.243 29 I C 2.030 178.146 176.117 -0.002 0.000 1.085 29 I CA 1.849 63.147 61.300 -0.003 0.000 1.347 29 I CB -0.109 37.890 38.000 -0.003 0.000 1.044 29 I HN 0.255 nan 8.210 nan 0.000 0.408 30 E N 0.113 120.311 120.200 -0.002 0.000 2.285 30 E HA -0.190 4.160 4.350 0.000 0.000 0.194 30 E C 1.952 178.551 176.600 -0.000 0.000 0.997 30 E CA 0.551 56.950 56.400 -0.001 0.000 0.845 30 E CB -0.225 29.474 29.700 -0.001 0.000 0.782 30 E HN 0.445 nan 8.360 nan 0.000 0.491 31 K N 1.184 121.584 120.400 -0.001 0.000 2.001 31 K HA -0.184 4.136 4.320 0.000 0.000 0.208 31 K C 2.259 178.860 176.600 0.001 0.000 1.048 31 K CA 1.567 57.854 56.287 0.000 0.000 0.932 31 K CB -0.153 32.347 32.500 0.000 0.000 0.715 31 K HN 0.201 nan 8.250 nan 0.000 0.437 32 E N 0.835 121.035 120.200 0.000 0.000 2.085 32 E HA -0.228 4.122 4.350 0.000 0.000 0.194 32 E C 1.908 178.508 176.600 -0.000 0.000 0.994 32 E CA 1.128 57.528 56.400 -0.000 0.000 0.801 32 E CB -0.033 29.666 29.700 -0.001 0.000 0.743 32 E HN 0.293 nan 8.360 nan 0.000 0.453 33 A N 1.471 124.291 122.820 -0.001 0.000 1.841 33 A HA -0.185 4.135 4.320 0.000 0.000 0.216 33 A C 2.477 180.061 177.584 0.001 0.000 1.199 33 A CA 2.418 54.454 52.037 -0.001 0.000 0.621 33 A CB -1.160 17.839 19.000 -0.001 0.000 0.835 33 A HN 0.447 nan 8.150 nan 0.000 0.445 34 A N -0.425 122.397 122.820 0.002 0.000 1.877 34 A HA 0.146 4.466 4.320 0.000 0.000 0.216 34 A C 2.563 180.151 177.584 0.006 0.000 1.186 34 A CA 2.439 54.479 52.037 0.004 0.000 0.620 34 A CB -1.237 17.765 19.000 0.004 0.000 0.822 34 A HN 1.248 nan 8.150 nan 0.000 0.443 35 A N -0.227 122.597 122.820 0.006 0.000 1.917 35 A HA -0.260 4.060 4.320 0.000 0.000 0.219 35 A C 2.071 179.660 177.584 0.009 0.000 1.182 35 A CA 2.577 54.619 52.037 0.008 0.000 0.633 35 A CB -0.531 18.473 19.000 0.007 0.000 0.819 35 A HN 0.502 nan 8.150 nan 0.000 0.448 36 K N -0.229 120.174 120.400 0.005 0.000 2.001 36 K HA -0.242 4.078 4.320 0.000 0.000 0.214 36 K C 2.026 178.629 176.600 0.006 0.000 1.050 36 K CA 2.103 58.391 56.287 0.002 0.000 0.934 36 K CB -0.322 32.176 32.500 -0.004 0.000 0.718 36 K HN 0.471 nan 8.250 nan 0.000 0.443 37 E N -0.106 120.098 120.200 0.007 0.000 2.086 37 E HA -0.192 4.158 4.350 0.000 0.000 0.200 37 E C 1.742 178.356 176.600 0.022 0.000 1.012 37 E CA 1.921 58.328 56.400 0.012 0.000 0.812 37 E CB -0.335 29.371 29.700 0.010 0.000 0.743 37 E HN 0.166 nan 8.360 nan 0.000 0.453 38 V N 1.189 121.115 119.914 0.022 0.000 2.282 38 V HA -0.330 3.790 4.120 0.000 0.000 0.249 38 V C 2.219 178.338 176.094 0.041 0.000 1.057 38 V CA 2.480 64.797 62.300 0.028 0.000 1.032 38 V CB -0.721 31.116 31.823 0.022 0.000 0.645 38 V HN 0.373 nan 8.190 nan 0.000 0.447 39 E N -0.012 120.212 120.200 0.040 0.000 2.118 39 E HA -0.289 4.061 4.350 0.000 0.000 0.195 39 E C 2.285 178.939 176.600 0.090 0.000 0.992 39 E CA 1.393 57.829 56.400 0.059 0.000 0.804 39 E CB -0.229 29.496 29.700 0.042 0.000 0.741 39 E HN 0.590 nan 8.360 nan 0.000 0.458 40 K N 0.680 121.117 120.400 0.061 0.000 2.097 40 K HA -0.184 4.136 4.320 0.000 0.000 0.206 40 K C 2.075 178.753 176.600 0.130 0.000 1.049 40 K CA 1.112 57.442 56.287 0.073 0.000 0.933 40 K CB 0.207 32.723 32.500 0.026 0.000 0.717 40 K HN -0.024 nan 8.250 nan 0.000 0.442 41 Q N 0.362 120.218 119.800 0.092 0.000 2.311 41 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 41 Q C 1.324 177.378 176.000 0.090 0.000 0.954 41 Q CA 1.086 56.941 55.803 0.086 0.000 0.885 41 Q CB -0.120 28.649 28.738 0.052 0.000 0.963 41 Q HN 0.510 nan 8.270 nan 0.000 0.471 42 N N -0.587 118.173 118.700 0.100 0.000 2.173 42 N HA -0.130 4.610 4.740 0.000 0.000 0.184 42 N C 1.646 177.220 175.510 0.107 0.000 1.025 42 N CA 0.558 53.654 53.050 0.077 0.000 0.852 42 N CB -0.171 38.357 38.487 0.068 0.000 0.998 42 N HN 0.160 nan 8.380 nan 0.000 0.427 43 Y N 2.455 122.795 120.300 0.066 0.000 2.053 43 Y HA -0.191 4.359 4.550 0.000 0.000 0.277 43 Y C 1.985 178.000 175.900 0.192 0.000 1.159 43 Y CA 1.516 59.706 58.100 0.150 0.000 1.125 43 Y CB -0.436 38.105 38.460 0.135 0.000 0.969 43 Y HN -0.019 nan 8.280 nan 0.000 0.492 44 L N -0.019 121.382 121.223 0.296 0.000 2.191 44 L HA -0.191 4.149 4.340 0.000 0.000 0.212 44 L C 2.793 179.682 176.870 0.032 0.000 1.103 44 L CA 0.834 55.774 54.840 0.167 0.000 0.769 44 L CB -1.063 41.111 42.059 0.192 0.000 0.908 44 L HN 0.418 nan 8.230 nan 0.000 0.438 45 A N 1.161 123.991 122.820 0.017 0.000 1.917 45 A HA -0.240 4.080 4.320 0.000 0.000 0.219 45 A C 2.190 179.723 177.584 -0.084 0.000 1.182 45 A CA 2.158 54.182 52.037 -0.022 0.000 0.633 45 A CB -0.341 18.652 19.000 -0.013 0.000 0.819 45 A HN 0.673 nan 8.150 nan 0.000 0.448 46 E N -2.430 117.660 120.200 -0.183 0.000 2.251 46 E HA -0.022 4.328 4.350 0.000 0.000 0.194 46 E C 1.454 177.846 176.600 -0.346 0.000 0.964 46 E CA 0.396 56.630 56.400 -0.278 0.000 0.868 46 E CB -0.481 29.000 29.700 -0.365 0.000 0.828 46 E HN 0.687 nan 8.360 nan 0.000 0.481 47 H N 0.772 119.693 119.070 -0.248 0.000 2.559 47 H HA 0.171 4.727 4.556 0.000 0.000 0.273 47 H C 0.275 175.531 175.328 -0.120 0.000 1.000 47 H CA 0.999 56.904 56.048 -0.239 0.000 1.195 47 H CB 0.694 30.192 29.762 -0.440 0.000 1.368 47 H HN 0.089 nan 8.280 nan 0.000 0.592 48 S N 0.460 116.153 115.700 -0.012 0.000 2.891 48 S HA 0.217 4.687 4.470 0.000 0.000 0.141 48 S C -2.941 171.656 174.600 -0.005 0.000 0.993 48 S CA -0.934 57.270 58.200 0.006 0.000 1.051 48 S CB 0.179 63.400 63.200 0.035 0.000 1.657 48 S HN -0.063 nan 8.310 nan 0.000 0.482 49 P HA 0.355 nan 4.420 nan 0.000 0.274 49 P C -2.613 174.682 177.300 -0.009 0.000 1.237 49 P CA -1.029 62.057 63.100 -0.022 0.000 0.793 49 P CB -0.232 31.446 31.700 -0.037 0.000 0.977 50 P HA -0.087 nan 4.420 nan 0.000 0.249 50 P C -0.038 177.261 177.300 -0.001 0.000 1.140 50 P CA 0.406 63.506 63.100 -0.001 0.000 0.803 50 P CB -0.198 31.501 31.700 -0.002 0.000 0.745 51 L N 2.751 123.975 121.223 0.002 0.000 2.506 51 L HA 0.118 4.458 4.340 0.000 0.000 0.281 51 L C 0.343 177.214 176.870 0.002 0.000 1.228 51 L CA 0.628 55.469 54.840 0.002 0.000 0.850 51 L CB 0.515 42.578 42.059 0.006 0.000 1.110 51 L HN 0.260 nan 8.230 nan 0.000 0.496 52 S N 5.710 121.410 115.700 0.001 0.000 2.524 52 S HA 0.355 4.825 4.470 0.000 0.000 0.227 52 S C -0.615 173.986 174.600 0.002 0.000 1.304 52 S CA -1.051 57.149 58.200 0.001 0.000 1.185 52 S CB 0.210 63.409 63.200 -0.002 0.000 1.104 52 S HN 0.583 nan 8.310 nan 0.000 0.475 53 L N 3.272 124.497 121.223 0.003 0.000 2.628 53 L HA 0.321 4.661 4.340 0.000 0.000 0.274 53 L C -2.124 174.747 176.870 0.003 0.000 1.209 53 L CA -0.768 54.074 54.840 0.004 0.000 0.930 53 L CB -1.723 40.339 42.059 0.005 0.000 1.183 53 L HN 0.304 nan 8.230 nan 0.000 0.492 54 P HA 0.157 nan 4.420 nan 0.000 0.300 54 P C 1.149 178.450 177.300 0.001 0.000 1.294 54 P CA 0.215 63.316 63.100 0.002 0.000 0.757 54 P CB 0.245 31.946 31.700 0.002 0.000 1.377 55 G N -1.052 107.748 108.800 0.001 0.000 2.813 55 G HA2 0.007 3.967 3.960 0.000 0.000 0.208 55 G HA3 0.007 3.967 3.960 0.000 0.000 0.208 55 G C 0.754 175.655 174.900 0.001 0.000 1.395 55 G CA 2.157 47.257 45.100 0.000 0.000 0.849 55 G HN 0.639 nan 8.290 nan 0.000 0.617 56 S N -1.635 114.065 115.700 0.000 0.000 6.311 56 S HA -0.007 4.463 4.470 0.000 0.000 0.100 56 S C 2.090 176.690 174.600 -0.000 0.000 1.196 56 S CA 0.906 59.106 58.200 0.000 0.000 1.375 56 S CB -0.706 62.494 63.200 0.000 0.000 1.972 56 S HN 0.487 nan 8.310 nan 0.000 0.578 57 M N 1.707 121.306 119.600 -0.001 0.000 4.612 57 M HA -0.291 4.189 4.480 0.000 0.000 0.307 57 M C 2.233 178.532 176.300 -0.002 0.000 1.003 57 M CA 2.436 57.735 55.300 -0.002 0.000 1.036 57 M CB -1.471 31.128 32.600 -0.002 0.000 1.189 57 M HN 0.512 nan 8.290 nan 0.000 0.728 58 Q N 0.201 120.000 119.800 -0.002 0.000 2.062 58 Q HA -0.127 4.213 4.340 0.000 0.000 0.196 58 Q C 2.258 178.257 176.000 -0.001 0.000 0.967 58 Q CA 1.618 57.420 55.803 -0.002 0.000 0.832 58 Q CB -0.018 28.718 28.738 -0.002 0.000 0.899 58 Q HN 0.698 nan 8.270 nan 0.000 0.442 59 E N 0.860 121.060 120.200 -0.000 0.000 2.048 59 E HA -0.248 4.102 4.350 0.000 0.000 0.202 59 E C 2.053 178.654 176.600 0.003 0.000 1.021 59 E CA 1.284 57.685 56.400 0.001 0.000 0.825 59 E CB -0.790 28.911 29.700 0.001 0.000 0.756 59 E HN 0.348 nan 8.360 nan 0.000 0.454 60 L N 0.705 121.929 121.223 0.002 0.000 2.079 60 L HA -0.200 4.140 4.340 0.000 0.000 0.210 60 L C 2.829 179.701 176.870 0.004 0.000 1.081 60 L CA 1.664 56.506 54.840 0.004 0.000 0.752 60 L CB -0.742 41.319 42.059 0.003 0.000 0.896 60 L HN 0.244 nan 8.230 nan 0.000 0.433 61 Q N -0.184 119.616 119.800 -0.000 0.000 2.020 61 Q HA -0.215 4.125 4.340 0.000 0.000 0.198 61 Q C 2.103 178.102 176.000 -0.001 0.000 0.974 61 Q CA 1.225 57.026 55.803 -0.004 0.000 0.829 61 Q CB -0.028 28.706 28.738 -0.007 0.000 0.894 61 Q HN 0.311 nan 8.270 nan 0.000 0.433 62 E N 1.137 121.337 120.200 0.000 0.000 2.021 62 E HA -0.231 4.119 4.350 0.000 0.000 0.200 62 E C 1.801 178.407 176.600 0.010 0.000 1.015 62 E CA 1.081 57.483 56.400 0.003 0.000 0.824 62 E CB -0.428 29.274 29.700 0.003 0.000 0.762 62 E HN 0.179 nan 8.360 nan 0.000 0.454 63 L N 0.398 121.628 121.223 0.011 0.000 2.021 63 L HA -0.256 4.084 4.340 0.000 0.000 0.215 63 L C 2.231 179.116 176.870 0.026 0.000 1.074 63 L CA 2.360 57.210 54.840 0.016 0.000 0.760 63 L CB -1.008 41.059 42.059 0.013 0.000 0.889 63 L HN 0.088 nan 8.230 nan 0.000 0.433 64 S N -0.700 115.014 115.700 0.024 0.000 2.370 64 S HA -0.267 4.203 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 1.756 59.978 58.200 0.036 0.000 1.011 64 S CB -0.382 62.830 63.200 0.020 0.000 0.852 64 S HN 0.487 nan 8.310 nan 0.000 0.457 65 K N 1.232 121.649 120.400 0.028 0.000 2.057 65 K HA -0.147 4.173 4.320 0.000 0.000 0.206 65 K C 2.158 178.798 176.600 0.067 0.000 1.050 65 K CA 1.420 57.725 56.287 0.030 0.000 0.935 65 K CB -0.125 32.375 32.500 0.000 0.000 0.715 65 K HN 0.116 nan 8.250 nan 0.000 0.439 66 K N 1.105 121.533 120.400 0.046 0.000 2.001 66 K HA -0.160 4.160 4.320 0.000 0.000 0.214 66 K C 2.008 178.642 176.600 0.055 0.000 1.050 66 K CA 1.726 58.038 56.287 0.043 0.000 0.934 66 K CB -0.362 32.154 32.500 0.028 0.000 0.718 66 K HN 0.130 nan 8.250 nan 0.000 0.443 67 L N 0.082 121.340 121.223 0.058 0.000 1.955 67 L HA -0.277 4.063 4.340 0.000 0.000 0.213 67 L C 2.777 179.685 176.870 0.063 0.000 1.072 67 L CA 2.010 56.881 54.840 0.052 0.000 0.755 67 L CB -1.248 40.841 42.059 0.050 0.000 0.888 67 L HN 0.529 nan 8.230 nan 0.000 0.432 68 H N 0.487 119.560 119.070 0.006 0.000 2.400 68 H HA -0.254 4.302 4.556 0.000 0.000 0.295 68 H C 1.997 177.328 175.328 0.005 0.000 1.118 68 H CA 2.075 58.126 56.048 0.005 0.000 1.256 68 H CB 0.261 30.025 29.762 0.003 0.000 1.365 68 H HN 0.399 nan 8.280 nan 0.000 0.502 69 A N 0.799 123.706 122.820 0.145 0.000 1.897 69 A HA -0.099 4.221 4.320 0.000 0.000 0.215 69 A C 2.542 180.134 177.584 0.013 0.000 1.181 69 A CA 1.310 53.402 52.037 0.092 0.000 0.620 69 A CB -0.427 18.626 19.000 0.088 0.000 0.821 69 A HN 0.414 nan 8.150 nan 0.000 0.443 70 K N -0.146 120.262 120.400 0.013 0.000 2.097 70 K HA -0.099 4.221 4.320 0.000 0.000 0.206 70 K C 1.766 178.353 176.600 -0.022 0.000 1.049 70 K CA 1.375 57.664 56.287 0.003 0.000 0.933 70 K CB -0.332 32.175 32.500 0.013 0.000 0.717 70 K HN 0.538 nan 8.250 nan 0.000 0.442 71 I N 1.473 122.009 120.570 -0.057 0.000 2.118 71 I HA -0.328 3.842 4.170 0.000 0.000 0.241 71 I C 1.567 177.632 176.117 -0.086 0.000 1.070 71 I CA 1.547 62.795 61.300 -0.087 0.000 1.327 71 I CB -0.402 37.497 38.000 -0.170 0.000 1.034 71 I HN 0.204 nan 8.210 nan 0.000 0.405 72 D N 0.101 120.435 120.400 -0.110 0.000 2.178 72 D HA -0.161 4.479 4.640 0.000 0.000 0.201 72 D C 2.225 178.502 176.300 -0.038 0.000 0.980 72 D CA 1.290 55.243 54.000 -0.078 0.000 0.842 72 D CB -0.220 40.542 40.800 -0.064 0.000 0.948 72 D HN 0.215 nan 8.370 nan 0.000 0.472 73 S N -0.140 115.546 115.700 -0.025 0.000 2.336 73 S HA -0.129 4.341 4.470 0.000 0.000 0.214 73 S C 2.147 176.748 174.600 0.002 0.000 1.032 73 S CA 1.441 59.638 58.200 -0.006 0.000 1.001 73 S CB -0.478 62.723 63.200 0.002 0.000 0.953 73 S HN 0.060 nan 8.310 nan 0.000 0.430 74 V N 2.201 122.116 119.914 0.002 0.000 2.324 74 V HA -0.174 3.946 4.120 0.000 0.000 0.250 74 V C 2.437 178.541 176.094 0.017 0.000 1.060 74 V CA 2.372 64.679 62.300 0.011 0.000 1.042 74 V CB -1.172 30.659 31.823 0.012 0.000 0.650 74 V HN 0.562 nan 8.190 nan 0.000 0.450 75 D N 0.068 120.472 120.400 0.006 0.000 2.092 75 D HA -0.226 4.414 4.640 0.000 0.000 0.193 75 D C 2.257 178.588 176.300 0.051 0.000 0.994 75 D CA 1.742 55.753 54.000 0.019 0.000 0.828 75 D CB -0.174 40.621 40.800 -0.009 0.000 0.963 75 D HN 0.550 nan 8.370 nan 0.000 0.450 76 E N -0.076 120.139 120.200 0.026 0.000 2.070 76 E HA -0.250 4.100 4.350 0.000 0.000 0.197 76 E C 1.949 178.611 176.600 0.103 0.000 1.004 76 E CA 1.284 57.710 56.400 0.043 0.000 0.805 76 E CB -0.010 29.692 29.700 0.004 0.000 0.744 76 E HN 0.445 nan 8.360 nan 0.000 0.451 77 E N 0.112 120.350 120.200 0.063 0.000 2.051 77 E HA -0.214 4.136 4.350 0.000 0.000 0.192 77 E C 2.304 178.940 176.600 0.059 0.000 0.991 77 E CA 0.778 57.211 56.400 0.054 0.000 0.799 77 E CB -0.198 29.520 29.700 0.030 0.000 0.748 77 E HN 0.148 nan 8.360 nan 0.000 0.449 78 R N 0.244 120.779 120.500 0.059 0.000 2.091 78 R HA -0.222 4.118 4.340 0.000 0.000 0.238 78 R C 2.287 178.623 176.300 0.060 0.000 1.136 78 R CA 1.579 57.706 56.100 0.045 0.000 0.959 78 R CB -0.360 29.966 30.300 0.043 0.000 0.856 78 R HN 0.264 nan 8.270 nan 0.000 0.437 79 Y N 1.900 122.191 120.300 -0.014 0.000 2.089 79 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 79 Y C 1.968 177.861 175.900 -0.012 0.000 1.139 79 Y CA 2.131 60.223 58.100 -0.013 0.000 1.123 79 Y CB -0.313 38.140 38.460 -0.011 0.000 0.980 79 Y HN 0.150 nan 8.280 nan 0.000 0.493 80 D N -0.592 119.922 120.400 0.190 0.000 2.116 80 D HA -0.204 4.436 4.640 0.000 0.000 0.193 80 D C 2.087 178.359 176.300 -0.047 0.000 0.998 80 D CA 2.189 56.236 54.000 0.078 0.000 0.836 80 D CB -0.649 40.209 40.800 0.097 0.000 0.951 80 D HN 0.416 nan 8.370 nan 0.000 0.449 81 T N 0.826 115.359 114.554 -0.035 0.000 2.652 81 T HA -0.213 4.137 4.350 0.000 0.000 0.267 81 T C 1.862 176.502 174.700 -0.100 0.000 1.039 81 T CA 1.701 63.767 62.100 -0.056 0.000 1.153 81 T CB -0.339 68.503 68.868 -0.044 0.000 0.863 81 T HN 0.330 nan 8.240 nan 0.000 0.428 82 E N 0.591 120.708 120.200 -0.139 0.000 2.130 82 E HA -0.154 4.196 4.350 0.000 0.000 0.196 82 E C 2.033 178.510 176.600 -0.205 0.000 0.998 82 E CA 1.190 57.487 56.400 -0.171 0.000 0.806 82 E CB -0.234 29.343 29.700 -0.206 0.000 0.738 82 E HN 0.301 nan 8.360 nan 0.000 0.459 83 V N 0.745 120.492 119.914 -0.278 0.000 2.453 83 V HA -0.188 3.932 4.120 0.000 0.000 0.247 83 V C 2.185 178.207 176.094 -0.120 0.000 1.048 83 V CA 1.968 64.130 62.300 -0.230 0.000 1.049 83 V CB -0.391 31.278 31.823 -0.257 0.000 0.672 83 V HN 0.220 nan 8.190 nan 0.000 0.457 84 K N -0.342 120.003 120.400 -0.092 0.000 2.283 84 K HA -0.038 4.282 4.320 0.000 0.000 0.202 84 K C 2.050 178.617 176.600 -0.056 0.000 1.048 84 K CA 0.896 57.148 56.287 -0.057 0.000 0.948 84 K CB -0.098 32.377 32.500 -0.042 0.000 0.742 84 K HN 0.368 nan 8.250 nan 0.000 0.458 85 L N 0.958 122.139 121.223 -0.070 0.000 2.023 85 L HA -0.219 4.121 4.340 0.000 0.000 0.205 85 L C 2.279 179.115 176.870 -0.056 0.000 1.073 85 L CA 1.303 56.108 54.840 -0.059 0.000 0.745 85 L CB -0.143 41.877 42.059 -0.065 0.000 0.900 85 L HN 0.247 nan 8.230 nan 0.000 0.435 86 Q N -0.202 119.555 119.800 -0.072 0.000 2.096 86 Q HA -0.346 3.994 4.340 0.000 0.000 0.208 86 Q C 2.170 178.143 176.000 -0.045 0.000 0.993 86 Q CA 2.231 57.997 55.803 -0.062 0.000 0.862 86 Q CB -0.247 28.444 28.738 -0.079 0.000 0.915 86 Q HN 0.397 nan 8.270 nan 0.000 0.416 87 K N -0.037 120.336 120.400 -0.045 0.000 2.044 87 K HA -0.181 4.139 4.320 0.000 0.000 0.210 87 K C 2.127 178.713 176.600 -0.024 0.000 1.049 87 K CA 1.873 58.142 56.287 -0.031 0.000 0.927 87 K CB -0.045 32.438 32.500 -0.028 0.000 0.713 87 K HN 0.182 nan 8.250 nan 0.000 0.443 88 T N 1.264 115.802 114.554 -0.026 0.000 2.643 88 T HA -0.112 4.238 4.350 0.000 0.000 0.264 88 T C 1.545 176.235 174.700 -0.016 0.000 1.045 88 T CA 1.568 63.656 62.100 -0.020 0.000 1.155 88 T CB -0.469 68.385 68.868 -0.023 0.000 0.863 88 T HN 0.288 nan 8.240 nan 0.000 0.420 89 N N 0.931 119.619 118.700 -0.020 0.000 2.137 89 N HA -0.106 4.634 4.740 0.000 0.000 0.190 89 N C 1.756 177.259 175.510 -0.010 0.000 1.017 89 N CA 1.108 54.149 53.050 -0.015 0.000 0.859 89 N CB -0.309 38.165 38.487 -0.022 0.000 1.002 89 N HN 0.275 nan 8.380 nan 0.000 0.428 90 K N 1.423 121.815 120.400 -0.014 0.000 1.985 90 K HA -0.085 4.235 4.320 0.000 0.000 0.210 90 K C 1.862 178.459 176.600 -0.003 0.000 1.047 90 K CA 1.341 57.622 56.287 -0.010 0.000 0.932 90 K CB -0.431 32.061 32.500 -0.013 0.000 0.716 90 K HN 0.240 nan 8.250 nan 0.000 0.439 91 E N -0.102 120.095 120.200 -0.005 0.000 2.147 91 E HA -0.215 4.135 4.350 0.000 0.000 0.199 91 E C 1.640 178.242 176.600 0.004 0.000 1.005 91 E CA 1.717 58.116 56.400 -0.002 0.000 0.810 91 E CB -0.148 29.550 29.700 -0.005 0.000 0.736 91 E HN 0.356 nan 8.360 nan 0.000 0.460 92 L N -1.085 120.142 121.223 0.007 0.000 2.341 92 L HA 0.151 4.491 4.340 0.000 0.000 0.214 92 L C 1.710 178.599 176.870 0.032 0.000 1.115 92 L CA 1.141 55.991 54.840 0.018 0.000 0.820 92 L CB -0.396 41.675 42.059 0.019 0.000 0.944 92 L HN -0.047 nan 8.230 nan 0.000 0.452 93 E N 0.727 120.940 120.200 0.023 0.000 2.072 93 E HA -0.189 4.161 4.350 0.000 0.000 0.191 93 E C 1.588 178.209 176.600 0.034 0.000 0.985 93 E CA 1.345 57.761 56.400 0.027 0.000 0.801 93 E CB -0.093 29.611 29.700 0.008 0.000 0.750 93 E HN 0.576 nan 8.360 nan 0.000 0.452 94 D N 0.844 121.257 120.400 0.023 0.000 2.117 94 D HA -0.151 4.489 4.640 0.000 0.000 0.197 94 D C 2.046 178.365 176.300 0.032 0.000 0.987 94 D CA 0.881 54.896 54.000 0.024 0.000 0.829 94 D CB -0.272 40.536 40.800 0.014 0.000 0.961 94 D HN 0.167 nan 8.370 nan 0.000 0.460 95 L N 0.203 121.441 121.223 0.024 0.000 2.141 95 L HA -0.060 4.280 4.340 0.000 0.000 0.209 95 L C 2.202 179.088 176.870 0.027 0.000 1.094 95 L CA 0.675 55.522 54.840 0.011 0.000 0.763 95 L CB -0.334 41.724 42.059 -0.002 0.000 0.908 95 L HN -0.047 nan 8.230 nan 0.000 0.437 96 S N -1.076 114.674 115.700 0.084 0.000 2.603 96 S HA -0.122 4.348 4.470 0.000 0.000 0.229 96 S C 1.556 176.304 174.600 0.247 0.000 0.972 96 S CA 0.705 59.030 58.200 0.210 0.000 0.935 96 S CB 0.095 63.424 63.200 0.215 0.000 0.769 96 S HN 0.391 nan 8.310 nan 0.000 0.536 97 Q N 1.228 121.116 119.800 0.147 0.000 2.606 97 Q HA 0.319 4.659 4.340 0.000 0.000 0.215 97 Q C 1.735 177.835 176.000 0.167 0.000 0.908 97 Q CA 0.759 56.665 55.803 0.171 0.000 0.908 97 Q CB -0.286 28.509 28.738 0.095 0.000 1.120 97 Q HN 0.339 nan 8.270 nan 0.000 0.628 98 K N -0.190 120.256 120.400 0.078 0.000 2.520 98 K HA -0.154 4.166 4.320 0.000 0.000 0.197 98 K C 1.224 177.824 176.600 0.001 0.000 1.044 98 K CA 0.914 57.223 56.287 0.036 0.000 0.938 98 K CB 0.042 32.545 32.500 0.005 0.000 0.767 98 K HN 0.232 nan 8.250 nan 0.000 0.481 99 L N -0.820 120.398 121.223 -0.008 0.000 2.467 99 L HA 0.127 4.467 4.340 0.000 0.000 0.213 99 L C 1.572 178.450 176.870 0.014 0.000 1.053 99 L CA 0.489 55.246 54.840 -0.139 0.000 0.847 99 L CB -0.324 41.426 42.059 -0.515 0.000 1.075 99 L HN 0.090 nan 8.230 nan 0.000 0.479 100 F N 1.773 121.784 119.950 0.101 0.000 2.010 100 F HA -0.222 4.305 4.527 0.000 0.000 0.296 100 F C 1.236 177.097 175.800 0.102 0.000 1.146 100 F CA 1.846 59.978 58.000 0.219 0.000 1.181 100 F CB -0.619 38.511 39.000 0.216 0.000 0.965 100 F HN 0.399 nan 8.300 nan 0.000 0.480 101 D N 0.790 121.229 120.400 0.066 0.000 2.767 101 D HA 0.061 4.701 4.640 0.000 0.000 0.231 101 D C 0.564 176.823 176.300 -0.068 0.000 1.105 101 D CA 0.467 54.417 54.000 -0.084 0.000 1.024 101 D CB 0.058 40.926 40.800 0.114 0.000 1.123 101 D HN 0.562 nan 8.370 nan 0.000 0.470 102 L N -0.995 120.158 121.223 -0.116 0.000 5.022 102 L HA 0.153 4.493 4.340 0.000 0.000 0.506 102 L C 0.937 177.752 176.870 -0.092 0.000 0.878 102 L CA -0.016 54.777 54.840 -0.080 0.000 1.998 102 L CB 0.348 42.373 42.059 -0.055 0.000 1.806 102 L HN 0.018 nan 8.230 nan 0.000 0.606 103 R N -0.897 119.529 120.500 -0.122 0.000 3.071 103 R HA 0.444 4.784 4.340 0.000 0.000 0.138 103 R C 0.682 176.905 176.300 -0.129 0.000 0.826 103 R CA 0.801 56.850 56.100 -0.086 0.000 1.659 103 R CB 1.262 31.541 30.300 -0.035 0.000 1.678 103 R HN 0.289 nan 8.270 nan 0.000 0.514 104 G N 1.822 110.472 108.800 -0.250 0.000 2.358 104 G HA2 -0.194 3.766 3.960 0.000 0.000 0.198 104 G HA3 -0.194 3.766 3.960 0.000 0.000 0.198 104 G C -1.291 173.600 174.900 -0.015 0.000 1.220 104 G CA -0.366 44.461 45.100 -0.456 0.000 1.187 104 G HN 0.048 nan 8.290 nan 0.000 0.544 105 K N 1.589 122.075 120.400 0.143 0.000 2.262 105 K HA 0.483 4.803 4.320 0.000 0.000 0.288 105 K C 0.087 176.768 176.600 0.135 0.000 1.090 105 K CA -0.344 56.085 56.287 0.238 0.000 0.918 105 K CB -0.496 32.099 32.500 0.159 0.000 1.139 105 K HN 0.468 nan 8.250 nan 0.000 0.462 106 F N 1.371 121.390 119.950 0.115 0.000 2.411 106 F HA 0.522 5.049 4.527 0.000 0.000 0.324 106 F C 0.062 175.893 175.800 0.052 0.000 1.086 106 F CA -1.360 56.677 58.000 0.061 0.000 1.028 106 F CB 0.236 39.268 39.000 0.054 0.000 1.284 106 F HN 0.097 nan 8.300 nan 0.000 0.501 107 K N 0.395 120.891 120.400 0.160 0.000 2.258 107 K HA 0.292 4.612 4.320 0.000 0.000 0.264 107 K C -0.053 176.597 176.600 0.083 0.000 1.007 107 K CA -0.316 56.002 56.287 0.053 0.000 0.941 107 K CB 0.172 32.721 32.500 0.081 0.000 0.966 107 K HN 0.551 nan 8.250 nan 0.000 0.480 108 R N 0.041 120.540 120.500 -0.002 0.000 3.146 108 R HA -0.131 4.209 4.340 0.000 0.000 0.250 108 R C -2.485 173.834 176.300 0.032 0.000 0.912 108 R CA -0.035 56.080 56.100 0.025 0.000 0.633 108 R CB -2.393 27.957 30.300 0.083 0.000 1.180 108 R HN 0.535 nan 8.270 nan 0.000 0.464 109 P HA 0.066 nan 4.420 nan 0.000 0.271 109 P C -1.304 176.005 177.300 0.015 0.000 1.216 109 P CA -1.068 61.962 63.100 -0.117 0.000 0.776 109 P CB 0.505 32.042 31.700 -0.271 0.000 0.881 110 P HA -0.124 nan 4.420 nan 0.000 0.218 110 P C 1.065 178.375 177.300 0.017 0.000 1.149 110 P CA 1.426 64.559 63.100 0.055 0.000 0.817 110 P CB 0.087 31.832 31.700 0.075 0.000 0.785 111 L N -1.004 120.220 121.223 0.003 0.000 2.162 111 L HA 0.078 4.418 4.340 0.000 0.000 0.205 111 L C 0.854 177.708 176.870 -0.028 0.000 1.086 111 L CA 0.774 55.605 54.840 -0.015 0.000 0.778 111 L CB -1.396 40.650 42.059 -0.022 0.000 0.928 111 L HN 0.077 nan 8.230 nan 0.000 0.446 112 R N 1.260 121.736 120.500 -0.040 0.000 2.204 112 R HA -0.211 4.129 4.340 0.000 0.000 0.319 112 R C 0.406 176.681 176.300 -0.041 0.000 1.127 112 R CA 0.381 56.454 56.100 -0.045 0.000 1.046 112 R CB -1.140 29.141 30.300 -0.032 0.000 2.920 112 R HN 0.354 nan 8.270 nan 0.000 0.506 113 R N 2.526 122.996 120.500 -0.049 0.000 2.248 113 R HA 0.306 4.646 4.340 0.000 0.000 0.337 113 R C -0.538 175.739 176.300 -0.037 0.000 1.106 113 R CA -0.236 55.839 56.100 -0.043 0.000 0.959 113 R CB 0.922 31.192 30.300 -0.049 0.000 1.075 113 R HN 0.291 nan 8.270 nan 0.000 0.480 114 V N 5.629 125.525 119.914 -0.030 0.000 2.487 114 V HA 0.457 4.577 4.120 0.000 0.000 0.298 114 V C -0.385 175.696 176.094 -0.022 0.000 1.028 114 V CA -0.811 61.474 62.300 -0.025 0.000 0.860 114 V CB 1.809 33.618 31.823 -0.022 0.000 0.991 114 V HN 0.823 nan 8.190 nan 0.000 0.427 115 R N 4.400 124.887 120.500 -0.021 0.000 2.531 115 R HA 0.570 4.910 4.340 0.000 0.000 0.260 115 R C 0.345 176.636 176.300 -0.016 0.000 1.144 115 R CA -0.520 55.569 56.100 -0.018 0.000 1.171 115 R CB 0.731 31.020 30.300 -0.018 0.000 1.199 115 R HN 0.887 nan 8.270 nan 0.000 0.594 116 M N 0.253 119.844 119.600 -0.016 0.000 2.239 116 M HA 0.147 4.627 4.480 0.000 0.000 0.348 116 M C -0.029 176.262 176.300 -0.014 0.000 1.239 116 M CA -0.028 55.263 55.300 -0.015 0.000 1.114 116 M CB 0.985 33.575 32.600 -0.017 0.000 1.641 116 M HN 0.535 nan 8.290 nan 0.000 0.453 117 S N 3.365 119.059 115.700 -0.010 0.000 2.584 117 S HA 0.406 4.876 4.470 0.000 0.000 0.270 117 S C 1.100 175.693 174.600 -0.012 0.000 1.346 117 S CA -0.355 57.842 58.200 -0.006 0.000 1.018 117 S CB 1.085 64.288 63.200 0.004 0.000 0.899 117 S HN 0.940 nan 8.310 nan 0.000 0.542 118 A N 1.138 123.953 122.820 -0.008 0.000 1.972 118 A HA -0.071 4.249 4.320 0.000 0.000 0.219 118 A C 1.782 179.349 177.584 -0.027 0.000 1.169 118 A CA 1.793 53.819 52.037 -0.018 0.000 0.635 118 A CB -1.249 17.748 19.000 -0.006 0.000 0.810 118 A HN 0.994 nan 8.150 nan 0.000 0.446 119 D N -0.254 120.155 120.400 0.015 0.000 2.178 119 D HA -0.020 4.620 4.640 0.000 0.000 0.201 119 D C 1.958 178.259 176.300 0.002 0.000 0.980 119 D CA 1.431 55.473 54.000 0.071 0.000 0.842 119 D CB -0.120 40.751 40.800 0.118 0.000 0.948 119 D HN 0.352 nan 8.370 nan 0.000 0.472 120 A N 0.502 123.314 122.820 -0.013 0.000 1.854 120 A HA -0.112 4.208 4.320 0.000 0.000 0.214 120 A C 2.266 179.807 177.584 -0.072 0.000 1.192 120 A CA 1.567 53.589 52.037 -0.026 0.000 0.611 120 A CB -0.809 18.182 19.000 -0.015 0.000 0.832 120 A HN 0.373 nan 8.150 nan 0.000 0.442 121 M N -0.857 118.698 119.600 -0.075 0.000 2.082 121 M HA -0.174 4.306 4.480 0.000 0.000 0.258 121 M C 1.951 178.163 176.300 -0.147 0.000 1.069 121 M CA 1.917 57.165 55.300 -0.085 0.000 1.102 121 M CB -0.489 32.072 32.600 -0.065 0.000 1.336 121 M HN 0.315 nan 8.290 nan 0.000 0.404 122 L N 0.520 121.597 121.223 -0.242 0.000 2.017 122 L HA -0.186 4.154 4.340 0.000 0.000 0.208 122 L C 2.724 179.290 176.870 -0.506 0.000 1.073 122 L CA 2.070 56.652 54.840 -0.431 0.000 0.745 122 L CB -1.078 40.563 42.059 -0.698 0.000 0.894 122 L HN 0.381 nan 8.230 nan 0.000 0.432 123 R N -0.521 119.690 120.500 -0.482 0.000 2.070 123 R HA -0.165 4.175 4.340 0.000 0.000 0.233 123 R C 2.221 178.472 176.300 -0.082 0.000 1.137 123 R CA 1.556 57.558 56.100 -0.163 0.000 0.945 123 R CB -0.443 29.876 30.300 0.032 0.000 0.845 123 R HN 0.315 nan 8.270 nan 0.000 0.430 124 A N 0.695 123.468 122.820 -0.078 0.000 1.948 124 A HA -0.157 4.163 4.320 0.000 0.000 0.220 124 A C 2.141 179.697 177.584 -0.046 0.000 1.177 124 A CA 1.589 53.597 52.037 -0.047 0.000 0.636 124 A CB -0.460 18.513 19.000 -0.044 0.000 0.815 124 A HN 0.422 nan 8.150 nan 0.000 0.449 125 L N -1.637 119.545 121.223 -0.068 0.000 2.354 125 L HA 0.135 4.475 4.340 0.000 0.000 0.212 125 L C 1.840 178.687 176.870 -0.039 0.000 1.091 125 L CA 0.367 55.177 54.840 -0.051 0.000 0.828 125 L CB -0.029 41.995 42.059 -0.057 0.000 0.973 125 L HN 0.321 nan 8.230 nan 0.000 0.461 126 L N -1.672 119.523 121.223 -0.047 0.000 2.638 126 L HA 0.353 4.693 4.340 0.000 0.000 0.232 126 L C 1.676 178.554 176.870 0.013 0.000 1.099 126 L CA 0.385 55.218 54.840 -0.012 0.000 0.883 126 L CB -0.242 41.814 42.059 -0.004 0.000 1.136 126 L HN 0.322 nan 8.230 nan 0.000 0.492 127 G N 1.808 110.615 108.800 0.011 0.000 2.686 127 G HA2 -0.491 3.469 3.960 0.000 0.000 0.329 127 G HA3 -0.491 3.469 3.960 0.000 0.000 0.329 127 G C 1.239 176.173 174.900 0.056 0.000 1.187 127 G CA 1.568 46.685 45.100 0.029 0.000 0.965 127 G HN 0.423 nan 8.290 nan 0.000 0.549 128 S N 0.874 116.598 115.700 0.040 0.000 2.378 128 S HA -0.126 4.344 4.470 0.000 0.000 0.221 128 S C 1.512 176.145 174.600 0.055 0.000 1.037 128 S CA 2.317 60.541 58.200 0.040 0.000 1.069 128 S CB -0.264 62.950 63.200 0.024 0.000 1.006 128 S HN 1.064 nan 8.310 nan 0.000 0.423 129 K N 2.273 122.705 120.400 0.053 0.000 2.054 129 K HA 0.117 4.437 4.320 0.000 0.000 0.242 129 K C -0.659 176.014 176.600 0.121 0.000 1.157 129 K CA 0.057 56.380 56.287 0.061 0.000 1.079 129 K CB -0.834 31.691 32.500 0.041 0.000 1.331 129 K HN 0.666 nan 8.250 nan 0.000 0.317 130 H N 2.405 121.475 119.070 -0.001 0.000 2.596 130 H HA 0.291 4.847 4.556 0.000 0.000 0.240 130 H C -1.429 173.898 175.328 -0.001 0.000 1.406 130 H CA -0.642 55.406 56.048 -0.001 0.000 1.504 130 H CB 0.200 29.961 29.762 -0.002 0.000 1.688 130 H HN 0.131 nan 8.280 nan 0.000 0.546 131 K N 3.937 124.260 120.400 -0.127 0.000 2.360 131 K HA 0.393 4.713 4.320 0.000 0.000 0.235 131 K C -1.341 175.166 176.600 -0.156 0.000 1.077 131 K CA -0.486 55.698 56.287 -0.172 0.000 1.035 131 K CB -0.124 32.332 32.500 -0.073 0.000 1.623 131 K HN 0.349 nan 8.250 nan 0.000 0.462 132 V N 3.544 123.308 119.914 -0.250 0.000 2.707 132 V HA 0.090 4.210 4.120 0.000 0.000 0.271 132 V C 0.317 176.338 176.094 -0.121 0.000 1.013 132 V CA -1.077 61.151 62.300 -0.121 0.000 0.908 132 V CB 1.138 32.943 31.823 -0.029 0.000 1.051 132 V HN 0.657 nan 8.190 nan 0.000 0.476 133 N N 4.837 123.484 118.700 -0.089 0.000 2.938 133 N HA 0.064 4.804 4.740 0.000 0.000 0.286 133 N C 0.513 176.008 175.510 -0.023 0.000 1.316 133 N CA -0.427 52.587 53.050 -0.059 0.000 1.063 133 N CB 0.132 38.592 38.487 -0.046 0.000 1.388 133 N HN 0.809 nan 8.380 nan 0.000 0.545 134 M N 0.178 119.774 119.600 -0.008 0.000 2.240 134 M HA -0.031 4.449 4.480 0.000 0.000 0.346 134 M C -0.174 176.133 176.300 0.012 0.000 1.236 134 M CA 0.565 55.873 55.300 0.012 0.000 0.986 134 M CB 0.182 32.805 32.600 0.037 0.000 1.786 134 M HN 0.353 nan 8.290 nan 0.000 0.457 135 D N 2.606 123.011 120.400 0.008 0.000 2.278 135 D HA 0.043 4.683 4.640 0.000 0.000 0.228 135 D C 0.832 177.135 176.300 0.006 0.000 1.364 135 D CA -0.130 53.874 54.000 0.007 0.000 1.345 135 D CB 0.490 41.292 40.800 0.003 0.000 1.961 135 D HN 0.591 nan 8.370 nan 0.000 0.396 136 L N -0.581 120.645 121.223 0.005 0.000 2.325 136 L HA 0.150 4.490 4.340 0.000 0.000 0.266 136 L C -0.995 175.877 176.870 0.004 0.000 1.134 136 L CA 0.031 54.874 54.840 0.004 0.000 1.406 136 L CB -0.291 41.770 42.059 0.004 0.000 2.633 136 L HN -0.088 nan 8.230 nan 0.000 0.537 137 R N 2.675 123.176 120.500 0.002 0.000 2.763 137 R HA 0.149 4.489 4.340 0.000 0.000 0.348 137 R C 0.507 176.809 176.300 0.002 0.000 0.826 137 R CA 0.744 56.845 56.100 0.002 0.000 1.109 137 R CB -0.640 29.660 30.300 -0.000 0.000 0.889 137 R HN 0.343 nan 8.270 nan 0.000 0.402 138 A N 3.269 126.091 122.820 0.002 0.000 2.262 138 A HA 0.154 4.474 4.320 0.000 0.000 0.273 138 A C 0.367 177.952 177.584 0.002 0.000 1.202 138 A CA -0.242 51.796 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 0.737 nan 8.150 nan 0.000 0.505 139 N N -1.591 117.110 118.700 0.002 0.000 2.480 139 N HA 0.496 5.236 4.740 0.000 0.000 0.289 139 N C -1.901 173.610 175.510 0.002 0.000 1.073 139 N CA -0.304 52.747 53.050 0.001 0.000 0.885 139 N CB 1.141 39.629 38.487 0.001 0.000 1.421 139 N HN 0.469 nan 8.380 nan 0.000 0.503 140 L N 2.883 124.106 121.223 0.001 0.000 2.381 140 L HA 0.578 4.918 4.340 0.000 0.000 0.274 140 L C -0.748 176.122 176.870 0.001 0.000 0.988 140 L CA -0.739 54.102 54.840 0.001 0.000 0.824 140 L CB 1.278 43.338 42.059 0.001 0.000 1.263 140 L HN 0.480 nan 8.230 nan 0.000 0.410 141 K N 3.087 123.487 120.400 0.001 0.000 2.539 141 K HA -0.066 4.254 4.320 0.000 0.000 0.271 141 K C -0.273 176.327 176.600 0.000 0.000 1.004 141 K CA 0.856 57.143 56.287 0.000 0.000 1.117 141 K CB -0.250 32.250 32.500 0.001 0.000 0.815 141 K HN 0.636 nan 8.250 nan 0.000 0.481 142 Q N 0.963 120.763 119.800 -0.000 0.000 2.293 142 Q HA 0.678 5.018 4.340 0.000 0.000 0.261 142 Q C -0.804 175.196 176.000 -0.000 0.000 0.960 142 Q CA -0.921 54.882 55.803 -0.000 0.000 0.882 142 Q CB 1.639 30.377 28.738 -0.001 0.000 1.275 142 Q HN 0.278 nan 8.270 nan 0.000 0.445 143 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