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 1me5_1_B DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIMGMNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSQ CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALATIE ALS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.172 176.117 0.091 0.000 1.063 3 I CA 0.000 61.387 61.300 0.145 0.000 1.566 3 I CB 0.000 38.149 38.000 0.248 0.000 1.214 4 E N 2.249 122.504 120.200 0.092 0.000 2.204 4 E HA -0.137 4.210 4.350 -0.005 0.000 0.194 4 E C 1.465 178.090 176.600 0.041 0.000 0.989 4 E CA 0.862 57.298 56.400 0.061 0.000 0.824 4 E CB 0.006 29.743 29.700 0.061 0.000 0.756 4 E HN 0.358 nan 8.360 nan 0.000 0.477 5 K N 1.396 121.822 120.400 0.043 0.000 1.984 5 K HA -0.041 4.276 4.320 -0.005 0.000 0.209 5 K C 2.330 178.943 176.600 0.022 0.000 1.046 5 K CA 0.641 56.945 56.287 0.029 0.000 0.934 5 K CB -0.786 31.732 32.500 0.030 0.000 0.717 5 K HN 0.213 nan 8.250 nan 0.000 0.438 6 L N 1.692 122.932 121.223 0.028 0.000 2.270 6 L HA -0.247 4.090 4.340 -0.005 0.000 0.217 6 L C 2.139 179.012 176.870 0.006 0.000 1.107 6 L CA 1.438 56.289 54.840 0.019 0.000 0.772 6 L CB -0.069 42.006 42.059 0.027 0.000 0.902 6 L HN 0.219 nan 8.230 nan 0.000 0.439 7 K N -0.570 119.834 120.400 0.008 0.000 2.103 7 K HA -0.070 4.246 4.320 -0.005 0.000 0.204 7 K C 1.944 178.534 176.600 -0.016 0.000 1.052 7 K CA 1.103 57.388 56.287 -0.004 0.000 0.945 7 K CB -0.172 32.331 32.500 0.004 0.000 0.722 7 K HN 0.357 nan 8.250 nan 0.000 0.443 8 A N 1.361 124.175 122.820 -0.011 0.000 2.168 8 A HA 0.044 4.360 4.320 -0.005 0.000 0.215 8 A C 2.179 179.745 177.584 -0.030 0.000 1.152 8 A CA 1.275 53.301 52.037 -0.019 0.000 0.716 8 A CB -0.407 18.587 19.000 -0.010 0.000 0.794 8 A HN 0.305 nan 8.150 nan 0.000 0.465 9 A N 0.311 123.115 122.820 -0.027 0.000 1.840 9 A HA 0.201 4.518 4.320 -0.005 0.000 0.214 9 A C 1.106 178.651 177.584 -0.064 0.000 1.198 9 A CA 0.432 52.450 52.037 -0.033 0.000 0.608 9 A CB -0.748 18.241 19.000 -0.018 0.000 0.839 9 A HN 0.467 nan 8.150 nan 0.000 0.443 10 L N 0.546 121.725 121.223 -0.073 0.000 2.554 10 L HA 0.058 4.395 4.340 -0.005 0.000 0.293 10 L C -2.026 174.717 176.870 -0.213 0.000 1.252 10 L CA -1.163 53.600 54.840 -0.129 0.000 0.862 10 L CB -0.398 41.602 42.059 -0.098 0.000 1.113 10 L HN 0.204 nan 8.230 nan 0.000 0.510 11 P HA 0.149 nan 4.420 nan 0.000 0.297 11 P C -0.074 176.980 177.300 -0.410 0.000 1.303 11 P CA -0.529 62.253 63.100 -0.530 0.000 0.753 11 P CB 0.512 31.510 31.700 -1.171 0.000 1.281 12 E N -1.204 118.816 120.200 -0.299 0.000 2.285 12 E HA -0.134 4.212 4.350 -0.005 0.000 0.194 12 E C 1.365 177.926 176.600 -0.065 0.000 0.997 12 E CA 0.874 57.197 56.400 -0.128 0.000 0.845 12 E CB -0.603 29.068 29.700 -0.048 0.000 0.782 12 E HN 0.551 nan 8.360 nan 0.000 0.491 13 Y N -1.451 118.850 120.300 0.001 0.000 2.529 13 Y HA 0.436 4.982 4.550 -0.006 0.000 0.290 13 Y C 1.087 176.987 175.900 -0.001 0.000 1.177 13 Y CA -0.068 58.032 58.100 0.000 0.000 1.305 13 Y CB -0.157 38.303 38.460 -0.000 0.000 1.047 13 Y HN -0.068 nan 8.280 nan 0.000 0.522 14 A N 0.506 123.328 122.820 0.004 0.000 2.643 14 A HA 0.268 4.584 4.320 -0.005 0.000 0.295 14 A C 1.759 179.340 177.584 -0.005 0.000 1.065 14 A CA -0.385 51.693 52.037 0.069 0.000 0.986 14 A CB -0.315 18.704 19.000 0.033 0.000 1.212 14 A HN 0.316 nan 8.150 nan 0.000 0.516 15 K N 0.692 121.086 120.400 -0.009 0.000 2.044 15 K HA -0.238 4.079 4.320 -0.005 0.000 0.210 15 K C 1.051 177.651 176.600 -0.000 0.000 1.049 15 K CA 2.113 58.392 56.287 -0.013 0.000 0.927 15 K CB -0.127 32.371 32.500 -0.004 0.000 0.713 15 K HN 0.503 nan 8.250 nan 0.000 0.443 16 D N 0.643 121.053 120.400 0.015 0.000 2.133 16 D HA -0.209 4.428 4.640 -0.005 0.000 0.192 16 D C 1.936 178.240 176.300 0.007 0.000 1.001 16 D CA 1.538 55.546 54.000 0.014 0.000 0.844 16 D CB -0.282 40.531 40.800 0.023 0.000 0.944 16 D HN 0.237 nan 8.370 nan 0.000 0.447 17 I N 1.368 121.944 120.570 0.011 0.000 2.163 17 I HA -0.237 3.930 4.170 -0.005 0.000 0.243 17 I C 2.354 178.466 176.117 -0.009 0.000 1.085 17 I CA 1.136 62.438 61.300 0.003 0.000 1.347 17 I CB -0.497 37.511 38.000 0.013 0.000 1.044 17 I HN -0.065 nan 8.210 nan 0.000 0.408 18 K N 1.077 121.470 120.400 -0.013 0.000 1.978 18 K HA -0.169 4.148 4.320 -0.005 0.000 0.214 18 K C 2.196 178.789 176.600 -0.011 0.000 1.049 18 K CA 1.840 58.117 56.287 -0.016 0.000 0.939 18 K CB -0.634 31.853 32.500 -0.023 0.000 0.721 18 K HN 0.270 nan 8.250 nan 0.000 0.441 19 L N 0.859 122.078 121.223 -0.007 0.000 2.081 19 L HA -0.245 4.092 4.340 -0.005 0.000 0.212 19 L C 2.299 179.164 176.870 -0.007 0.000 1.080 19 L CA 1.725 56.563 54.840 -0.004 0.000 0.754 19 L CB -0.596 41.463 42.059 0.000 0.000 0.893 19 L HN 0.375 nan 8.230 nan 0.000 0.433 20 N N -0.511 118.183 118.700 -0.010 0.000 2.120 20 N HA -0.207 4.530 4.740 -0.005 0.000 0.188 20 N C 1.736 177.229 175.510 -0.029 0.000 1.024 20 N CA 0.723 53.762 53.050 -0.018 0.000 0.852 20 N CB 0.004 38.480 38.487 -0.017 0.000 1.003 20 N HN 0.122 nan 8.380 nan 0.000 0.424 21 L N 0.909 122.115 121.223 -0.028 0.000 2.027 21 L HA -0.069 4.268 4.340 -0.005 0.000 0.206 21 L C 2.137 178.984 176.870 -0.039 0.000 1.074 21 L CA 1.632 56.449 54.840 -0.039 0.000 0.745 21 L CB -0.822 41.219 42.059 -0.030 0.000 0.898 21 L HN 0.133 nan 8.230 nan 0.000 0.433 22 S N -2.245 113.444 115.700 -0.019 0.000 2.447 22 S HA -0.094 4.372 4.470 -0.005 0.000 0.233 22 S C 1.939 176.532 174.600 -0.011 0.000 1.006 22 S CA 1.107 59.302 58.200 -0.007 0.000 0.957 22 S CB -0.557 62.647 63.200 0.006 0.000 0.773 22 S HN 0.448 nan 8.310 nan 0.000 0.507 23 S N 1.513 117.203 115.700 -0.017 0.000 2.377 23 S HA 0.188 4.654 4.470 -0.005 0.000 0.223 23 S C 1.716 176.297 174.600 -0.031 0.000 1.030 23 S CA 0.424 58.615 58.200 -0.015 0.000 0.970 23 S CB -0.365 62.829 63.200 -0.009 0.000 0.830 23 S HN 0.392 nan 8.310 nan 0.000 0.473 24 I N 2.624 123.161 120.570 -0.055 0.000 2.286 24 I HA -0.160 4.006 4.170 -0.005 0.000 0.248 24 I C 2.014 178.060 176.117 -0.119 0.000 1.115 24 I CA 1.648 62.898 61.300 -0.084 0.000 1.392 24 I CB -1.227 36.710 38.000 -0.106 0.000 1.065 24 I HN 0.372 nan 8.210 nan 0.000 0.418 25 T N -0.825 113.649 114.554 -0.134 0.000 2.939 25 T HA -0.081 4.266 4.350 -0.005 0.000 0.254 25 T C 1.900 176.575 174.700 -0.042 0.000 1.041 25 T CA 0.569 62.565 62.100 -0.173 0.000 1.142 25 T CB -0.392 68.344 68.868 -0.220 0.000 0.874 25 T HN 0.124 nan 8.240 nan 0.000 0.452 26 R N 2.633 123.130 120.500 -0.006 0.000 2.159 26 R HA 0.075 4.412 4.340 -0.005 0.000 0.237 26 R C 1.360 177.676 176.300 0.025 0.000 1.131 26 R CA 0.795 56.913 56.100 0.030 0.000 0.982 26 R CB -1.182 29.133 30.300 0.025 0.000 0.868 26 R HN 0.376 nan 8.270 nan 0.000 0.453 27 S N -1.105 114.596 115.700 0.001 0.000 2.589 27 S HA 0.039 4.506 4.470 -0.005 0.000 0.256 27 S C 0.446 175.058 174.600 0.019 0.000 1.383 27 S CA 0.512 58.715 58.200 0.005 0.000 0.983 27 S CB 0.273 63.465 63.200 -0.014 0.000 0.908 27 S HN 0.603 nan 8.310 nan 0.000 0.572 28 S N 0.212 115.926 115.700 0.024 0.000 3.078 28 S HA 0.161 4.628 4.470 -0.005 0.000 0.248 28 S C 0.402 175.019 174.600 0.029 0.000 0.857 28 S CA -0.255 57.967 58.200 0.036 0.000 1.139 28 S CB -0.157 63.069 63.200 0.045 0.000 1.186 28 S HN 0.422 nan 8.310 nan 0.000 0.567 29 V N 1.555 121.481 119.914 0.020 0.000 3.141 29 V HA 0.204 4.321 4.120 -0.005 0.000 0.265 29 V C 0.303 176.404 176.094 0.013 0.000 1.126 29 V CA 1.109 63.421 62.300 0.020 0.000 1.141 29 V CB -1.055 30.785 31.823 0.028 0.000 0.743 29 V HN 0.745 nan 8.190 nan 0.000 0.492 30 L N -4.202 117.029 121.223 0.014 0.000 2.479 30 L HA 0.605 4.942 4.340 -0.005 0.000 0.255 30 L C -0.638 176.253 176.870 0.035 0.000 1.026 30 L CA -1.169 53.676 54.840 0.010 0.000 0.842 30 L CB 0.408 42.460 42.059 -0.011 0.000 1.444 30 L HN -0.301 nan 8.230 nan 0.000 0.409 31 D N 1.525 121.944 120.400 0.033 0.000 2.661 31 D HA -0.094 4.543 4.640 -0.005 0.000 0.244 31 D C 0.990 177.367 176.300 0.128 0.000 1.196 31 D CA 0.746 54.786 54.000 0.067 0.000 0.881 31 D CB 1.113 41.940 40.800 0.045 0.000 1.141 31 D HN 0.764 nan 8.370 nan 0.000 0.530 32 Q N 3.062 122.967 119.800 0.174 0.000 2.274 32 Q HA -0.304 4.032 4.340 -0.005 0.000 0.217 32 Q C 1.687 177.933 176.000 0.410 0.000 1.008 32 Q CA 2.255 58.239 55.803 0.302 0.000 0.925 32 Q CB -0.017 28.916 28.738 0.324 0.000 0.957 32 Q HN 0.709 nan 8.270 nan 0.000 0.416 33 E N -0.598 119.786 120.200 0.307 0.000 2.007 33 E HA -0.262 4.085 4.350 -0.005 0.000 0.194 33 E C 1.881 178.717 176.600 0.394 0.000 0.999 33 E CA 1.367 57.980 56.400 0.355 0.000 0.811 33 E CB -0.209 29.655 29.700 0.272 0.000 0.762 33 E HN 0.560 nan 8.360 nan 0.000 0.450 34 Q N 0.084 120.013 119.800 0.214 0.000 2.325 34 Q HA -0.177 4.160 4.340 -0.005 0.000 0.211 34 Q C 2.078 178.171 176.000 0.155 0.000 0.988 34 Q CA 0.827 56.688 55.803 0.097 0.000 0.887 34 Q CB -0.218 28.493 28.738 -0.046 0.000 0.915 34 Q HN 0.394 nan 8.270 nan 0.000 0.440 35 L N -1.356 119.946 121.223 0.131 0.000 2.591 35 L HA -0.036 4.301 4.340 -0.005 0.000 0.228 35 L C 0.245 176.853 176.870 -0.436 0.000 1.133 35 L CA 0.932 55.699 54.840 -0.122 0.000 0.880 35 L CB -0.114 41.859 42.059 -0.142 0.000 1.033 35 L HN 0.366 nan 8.230 nan 0.000 0.450 36 W N -1.822 119.530 121.300 0.086 0.000 3.728 36 W HA 0.257 4.912 4.660 -0.008 0.000 0.210 36 W C 2.151 178.697 176.519 0.046 0.000 1.105 36 W CA 0.422 57.771 57.345 0.007 0.000 1.561 36 W CB -0.330 29.056 29.460 -0.123 0.000 0.718 36 W HN 0.015 nan 8.180 nan 0.000 0.847 37 G N -0.279 108.733 108.800 0.352 0.000 2.679 37 G HA2 -0.049 3.908 3.960 -0.005 0.000 0.212 37 G HA3 -0.049 3.908 3.960 -0.005 0.000 0.212 37 G C 1.205 176.144 174.900 0.064 0.000 1.137 37 G CA 1.614 46.609 45.100 -0.175 0.000 0.787 37 G HN 0.128 nan 8.290 nan 0.000 0.534 38 T N 0.347 115.168 114.554 0.444 0.000 3.039 38 T HA 0.096 4.442 4.350 -0.005 0.000 0.250 38 T C 2.104 176.871 174.700 0.111 0.000 1.052 38 T CA 0.048 62.365 62.100 0.363 0.000 1.125 38 T CB 0.071 69.115 68.868 0.294 0.000 0.908 38 T HN 0.084 nan 8.240 nan 0.000 0.473 39 L N 0.858 122.092 121.223 0.018 0.000 2.313 39 L HA 0.208 4.545 4.340 -0.005 0.000 0.214 39 L C 1.879 178.742 176.870 -0.012 0.000 1.119 39 L CA 0.881 55.679 54.840 -0.071 0.000 0.809 39 L CB -0.364 41.543 42.059 -0.252 0.000 0.933 39 L HN 0.190 nan 8.230 nan 0.000 0.449 40 L N -0.944 120.290 121.223 0.018 0.000 2.062 40 L HA 0.064 4.400 4.340 -0.005 0.000 0.202 40 L C 2.514 179.357 176.870 -0.046 0.000 1.079 40 L CA 1.793 56.631 54.840 -0.004 0.000 0.755 40 L CB -0.867 41.175 42.059 -0.028 0.000 0.913 40 L HN 0.114 nan 8.230 nan 0.000 0.445 41 A N -0.898 121.865 122.820 -0.095 0.000 1.986 41 A HA -0.269 4.048 4.320 -0.005 0.000 0.220 41 A C 2.517 180.086 177.584 -0.026 0.000 1.171 41 A CA 2.296 54.275 52.037 -0.096 0.000 0.640 41 A CB -1.192 17.732 19.000 -0.125 0.000 0.811 41 A HN 0.670 nan 8.150 nan 0.000 0.451 42 S N -0.114 115.586 115.700 0.001 0.000 2.371 42 S HA 0.092 4.559 4.470 -0.005 0.000 0.224 42 S C 2.148 176.741 174.600 -0.013 0.000 1.029 42 S CA 1.364 59.564 58.200 -0.001 0.000 0.978 42 S CB -0.601 62.601 63.200 0.003 0.000 0.833 42 S HN 0.929 nan 8.310 nan 0.000 0.466 43 A N 1.680 124.492 122.820 -0.013 0.000 1.969 43 A HA 0.351 4.667 4.320 -0.005 0.000 0.218 43 A C 2.498 180.076 177.584 -0.010 0.000 1.169 43 A CA 1.651 53.682 52.037 -0.009 0.000 0.635 43 A CB -1.391 17.609 19.000 0.000 0.000 0.810 43 A HN 0.947 nan 8.150 nan 0.000 0.445 44 A N -0.277 122.533 122.820 -0.016 0.000 1.969 44 A HA 0.237 4.553 4.320 -0.005 0.000 0.218 44 A C 2.383 179.958 177.584 -0.015 0.000 1.169 44 A CA 1.719 53.745 52.037 -0.019 0.000 0.635 44 A CB -0.728 18.252 19.000 -0.033 0.000 0.810 44 A HN 0.967 nan 8.150 nan 0.000 0.445 45 A N -0.180 122.631 122.820 -0.015 0.000 1.968 45 A HA -0.033 4.283 4.320 -0.005 0.000 0.217 45 A C 2.385 179.962 177.584 -0.012 0.000 1.169 45 A CA 2.163 54.192 52.037 -0.013 0.000 0.638 45 A CB -1.210 17.781 19.000 -0.015 0.000 0.812 45 A HN 0.733 nan 8.150 nan 0.000 0.446 46 T N -4.052 110.495 114.554 -0.012 0.000 2.867 46 T HA -0.105 4.242 4.350 -0.005 0.000 0.268 46 T C 1.148 175.845 174.700 -0.006 0.000 1.057 46 T CA 1.301 63.395 62.100 -0.010 0.000 1.136 46 T CB -0.257 68.606 68.868 -0.009 0.000 0.874 46 T HN 0.516 nan 8.240 nan 0.000 0.466 47 R N 0.457 120.953 120.500 -0.005 0.000 3.908 47 R HA -0.109 4.227 4.340 -0.005 0.000 0.381 47 R C -0.469 175.831 176.300 -0.000 0.000 1.135 47 R CA 0.713 56.811 56.100 -0.003 0.000 0.990 47 R CB -2.113 28.185 30.300 -0.003 0.000 1.557 47 R HN 0.608 nan 8.270 nan 0.000 0.535 48 N N 0.727 119.428 118.700 0.001 0.000 2.419 48 N HA 0.138 4.875 4.740 -0.005 0.000 0.264 48 N C -1.438 174.075 175.510 0.005 0.000 1.031 48 N CA -1.755 51.297 53.050 0.004 0.000 0.951 48 N CB 1.359 39.850 38.487 0.006 0.000 1.101 48 N HN -0.095 nan 8.380 nan 0.000 0.488 49 P HA -0.187 nan 4.420 nan 0.000 0.216 49 P C 1.205 178.511 177.300 0.009 0.000 1.153 49 P CA 1.176 64.280 63.100 0.006 0.000 0.848 49 P CB 0.482 32.185 31.700 0.006 0.000 0.787 50 Q N 0.277 120.083 119.800 0.010 0.000 2.045 50 Q HA -0.135 4.201 4.340 -0.005 0.000 0.206 50 Q C 2.177 178.186 176.000 0.016 0.000 0.991 50 Q CA 2.241 58.051 55.803 0.013 0.000 0.851 50 Q CB -0.519 28.227 28.738 0.012 0.000 0.911 50 Q HN -0.007 nan 8.270 nan 0.000 0.418 51 V N 1.169 121.092 119.914 0.014 0.000 2.332 51 V HA -0.263 3.854 4.120 -0.005 0.000 0.248 51 V C 2.360 178.467 176.094 0.021 0.000 1.055 51 V CA 1.576 63.886 62.300 0.017 0.000 1.038 51 V CB -0.730 31.099 31.823 0.010 0.000 0.651 51 V HN 0.434 nan 8.190 nan 0.000 0.450 52 L N 0.859 122.091 121.223 0.015 0.000 2.191 52 L HA -0.021 4.316 4.340 -0.005 0.000 0.212 52 L C 2.358 179.242 176.870 0.024 0.000 1.103 52 L CA 2.060 56.910 54.840 0.016 0.000 0.769 52 L CB -0.935 41.127 42.059 0.006 0.000 0.908 52 L HN 0.218 nan 8.230 nan 0.000 0.438 53 A N -0.674 122.160 122.820 0.023 0.000 1.898 53 A HA -0.171 4.146 4.320 -0.005 0.000 0.216 53 A C 1.876 179.483 177.584 0.038 0.000 1.181 53 A CA 1.728 53.780 52.037 0.025 0.000 0.620 53 A CB -0.706 18.306 19.000 0.020 0.000 0.819 53 A HN 0.498 nan 8.150 nan 0.000 0.442 54 D N 0.140 120.568 120.400 0.047 0.000 2.077 54 D HA -0.088 4.549 4.640 -0.005 0.000 0.196 54 D C 1.260 177.625 176.300 0.107 0.000 0.986 54 D CA 1.020 55.061 54.000 0.068 0.000 0.829 54 D CB -0.430 40.409 40.800 0.066 0.000 0.983 54 D HN 0.330 nan 8.370 nan 0.000 0.453 55 I N 0.755 121.394 120.570 0.116 0.000 3.294 55 I HA 0.017 4.184 4.170 -0.005 0.000 0.287 55 I C 2.033 178.234 176.117 0.141 0.000 1.328 55 I CA 0.574 61.982 61.300 0.181 0.000 1.375 55 I CB -0.724 37.350 38.000 0.123 0.000 1.045 55 I HN 0.041 nan 8.210 nan 0.000 0.522 56 G N -0.552 108.299 108.800 0.085 0.000 2.651 56 G HA2 0.146 4.103 3.960 -0.005 0.000 0.207 56 G HA3 0.146 4.103 3.960 -0.005 0.000 0.207 56 G C 1.682 176.606 174.900 0.040 0.000 1.131 56 G CA 0.568 45.699 45.100 0.051 0.000 0.816 56 G HN 0.420 nan 8.290 nan 0.000 0.534 57 A N 1.224 124.070 122.820 0.043 0.000 1.819 57 A HA 0.123 4.440 4.320 -0.005 0.000 0.215 57 A C 1.183 178.768 177.584 0.001 0.000 1.226 57 A CA 0.653 52.703 52.037 0.022 0.000 0.608 57 A CB -0.574 18.443 19.000 0.029 0.000 0.877 57 A HN 0.323 nan 8.150 nan 0.000 0.452 58 E N -0.078 120.130 120.200 0.013 0.000 1.833 58 E HA 0.344 4.691 4.350 -0.005 0.000 0.258 58 E C 0.103 176.573 176.600 -0.217 0.000 1.257 58 E CA 0.361 56.697 56.400 -0.106 0.000 1.003 58 E CB -0.126 29.527 29.700 -0.080 0.000 1.068 58 E HN 0.610 nan 8.360 nan 0.000 0.422 59 A N 2.221 124.958 122.820 -0.139 0.000 2.409 59 A HA -0.091 4.225 4.320 -0.005 0.000 0.218 59 A C 0.819 178.390 177.584 -0.022 0.000 2.875 59 A CA -0.163 51.833 52.037 -0.068 0.000 1.543 59 A CB -0.366 18.671 19.000 0.062 0.000 0.268 59 A HN 0.431 nan 8.150 nan 0.000 0.536 60 T N 0.171 114.703 114.554 -0.037 0.000 2.933 60 T HA 0.417 4.764 4.350 -0.005 0.000 0.263 60 T C 0.196 174.865 174.700 -0.051 0.000 0.925 60 T CA 0.777 62.857 62.100 -0.033 0.000 1.156 60 T CB 0.008 68.854 68.868 -0.037 0.000 0.916 60 T HN 0.379 nan 8.240 nan 0.000 0.601 61 D N 0.072 120.454 120.400 -0.029 0.000 2.946 61 D HA -0.200 4.437 4.640 -0.005 0.000 0.202 61 D C 0.649 176.923 176.300 -0.044 0.000 1.068 61 D CA 1.214 55.194 54.000 -0.033 0.000 1.011 61 D CB -1.449 39.320 40.800 -0.051 0.000 1.105 61 D HN 0.782 nan 8.370 nan 0.000 0.425 62 H N -0.172 118.788 119.070 -0.184 0.000 2.524 62 H HA 0.197 4.749 4.556 -0.006 0.000 0.282 62 H C 0.841 176.081 175.328 -0.148 0.000 1.016 62 H CA 1.013 56.878 56.048 -0.305 0.000 1.270 62 H CB 0.282 29.636 29.762 -0.681 0.000 1.394 62 H HN 0.252 nan 8.280 nan 0.000 0.568 63 L N 0.271 121.540 121.223 0.076 0.000 2.333 63 L HA 0.209 4.545 4.340 -0.005 0.000 0.269 63 L C 0.600 177.513 176.870 0.072 0.000 1.010 63 L CA -0.874 54.031 54.840 0.110 0.000 0.818 63 L CB 1.962 44.081 42.059 0.099 0.000 1.306 63 L HN -0.051 nan 8.230 nan 0.000 0.430 64 S N 1.075 116.830 115.700 0.092 0.000 4.183 64 S HA 0.321 4.787 4.470 -0.005 0.000 0.195 64 S C 1.105 175.730 174.600 0.042 0.000 1.421 64 S CA -0.098 58.139 58.200 0.061 0.000 0.920 64 S CB 0.223 63.467 63.200 0.073 0.000 1.525 64 S HN 0.930 nan 8.310 nan 0.000 0.447 65 A N 2.929 125.762 122.820 0.023 0.000 1.334 65 A HA -0.396 3.920 4.320 -0.005 0.000 0.379 65 A C 2.199 179.790 177.584 0.011 0.000 4.765 65 A CA 2.519 54.560 52.037 0.006 0.000 1.090 65 A CB -2.236 16.755 19.000 -0.015 0.000 1.457 65 A HN 1.851 nan 8.150 nan 0.000 0.717 66 A N -1.043 121.778 122.820 0.002 0.000 2.178 66 A HA 0.312 4.629 4.320 -0.005 0.000 0.218 66 A C 2.436 180.071 177.584 0.085 0.000 1.157 66 A CA 1.947 53.987 52.037 0.005 0.000 0.689 66 A CB -1.074 17.921 19.000 -0.009 0.000 0.787 66 A HN 2.054 nan 8.150 nan 0.000 0.465 67 A N 0.744 123.614 122.820 0.083 0.000 1.841 67 A HA -0.156 4.160 4.320 -0.005 0.000 0.214 67 A C 2.201 179.779 177.584 -0.010 0.000 1.195 67 A CA 1.390 53.489 52.037 0.104 0.000 0.611 67 A CB -0.542 18.535 19.000 0.130 0.000 0.835 67 A HN 0.564 nan 8.150 nan 0.000 0.443 68 R N -1.414 119.076 120.500 -0.016 0.000 2.119 68 R HA -0.238 4.098 4.340 -0.005 0.000 0.246 68 R C 2.195 178.469 176.300 -0.044 0.000 1.146 68 R CA 1.800 57.860 56.100 -0.066 0.000 0.962 68 R CB -0.813 29.483 30.300 -0.007 0.000 0.863 68 R HN 0.716 nan 8.270 nan 0.000 0.442 69 H N 0.715 119.742 119.070 -0.072 0.000 2.319 69 H HA -0.117 4.435 4.556 -0.006 0.000 0.297 69 H C 2.070 177.366 175.328 -0.053 0.000 1.097 69 H CA 2.102 58.120 56.048 -0.050 0.000 1.285 69 H CB -0.220 29.526 29.762 -0.027 0.000 1.368 69 H HN 0.331 nan 8.280 nan 0.000 0.495 70 A N 0.348 123.200 122.820 0.054 0.000 1.873 70 A HA -0.039 4.278 4.320 -0.005 0.000 0.215 70 A C 2.571 180.083 177.584 -0.119 0.000 1.186 70 A CA 1.708 53.788 52.037 0.072 0.000 0.616 70 A CB -1.259 17.896 19.000 0.258 0.000 0.823 70 A HN 0.559 nan 8.150 nan 0.000 0.442 71 A N 0.050 122.533 122.820 -0.562 0.000 1.829 71 A HA -0.093 4.223 4.320 -0.005 0.000 0.216 71 A C 2.091 179.444 177.584 -0.384 0.000 1.207 71 A CA 1.588 53.069 52.037 -0.926 0.000 0.622 71 A CB -1.026 17.433 19.000 -0.902 0.000 0.846 71 A HN 0.472 nan 8.150 nan 0.000 0.447 72 L N -0.402 120.671 121.223 -0.250 0.000 2.263 72 L HA -0.195 4.141 4.340 -0.005 0.000 0.216 72 L C 2.577 179.381 176.870 -0.111 0.000 1.111 72 L CA 0.970 55.723 54.840 -0.146 0.000 0.773 72 L CB -0.602 41.386 42.059 -0.118 0.000 0.906 72 L HN 0.574 nan 8.230 nan 0.000 0.439 73 G N -1.131 107.607 108.800 -0.103 0.000 2.494 73 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.216 73 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.216 73 G C 1.756 176.732 174.900 0.126 0.000 1.140 73 G CA 0.585 45.669 45.100 -0.026 0.000 0.801 73 G HN 0.431 nan 8.290 nan 0.000 0.536 74 A N 1.413 124.317 122.820 0.140 0.000 1.873 74 A HA 0.306 4.623 4.320 -0.005 0.000 0.215 74 A C 2.799 180.402 177.584 0.032 0.000 1.186 74 A CA 2.151 54.257 52.037 0.115 0.000 0.616 74 A CB -0.828 18.208 19.000 0.061 0.000 0.823 74 A HN 0.661 nan 8.150 nan 0.000 0.442 75 A N -0.093 122.724 122.820 -0.005 0.000 1.877 75 A HA 0.155 4.471 4.320 -0.005 0.000 0.216 75 A C 2.532 180.122 177.584 0.010 0.000 1.186 75 A CA 2.226 54.261 52.037 -0.004 0.000 0.620 75 A CB -1.127 17.858 19.000 -0.025 0.000 0.822 75 A HN 1.060 nan 8.150 nan 0.000 0.443 76 A N -0.331 122.492 122.820 0.006 0.000 1.865 76 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 76 A C 2.121 179.726 177.584 0.035 0.000 1.191 76 A CA 1.898 53.941 52.037 0.009 0.000 0.623 76 A CB -0.653 18.341 19.000 -0.010 0.000 0.826 76 A HN 0.619 nan 8.150 nan 0.000 0.444 77 I N -1.808 118.803 120.570 0.068 0.000 2.493 77 I HA -0.131 4.036 4.170 -0.005 0.000 0.254 77 I C 2.199 178.375 176.117 0.099 0.000 1.160 77 I CA 1.405 62.764 61.300 0.098 0.000 1.445 77 I CB -0.181 37.922 38.000 0.173 0.000 1.086 77 I HN 0.298 nan 8.210 nan 0.000 0.433 78 M N 0.193 119.842 119.600 0.082 0.000 2.254 78 M HA 0.092 4.568 4.480 -0.005 0.000 0.265 78 M C 2.150 178.488 176.300 0.062 0.000 1.066 78 M CA 1.458 56.807 55.300 0.082 0.000 1.123 78 M CB -1.167 31.467 32.600 0.058 0.000 1.388 78 M HN 0.258 nan 8.290 nan 0.000 0.425 79 G N -0.335 108.490 108.800 0.042 0.000 2.450 79 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.220 79 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.220 79 G C 1.603 176.524 174.900 0.035 0.000 1.130 79 G CA 1.125 46.242 45.100 0.028 0.000 0.760 79 G HN 0.483 nan 8.290 nan 0.000 0.557 80 M N 0.041 119.669 119.600 0.047 0.000 2.171 80 M HA 0.053 4.530 4.480 -0.005 0.000 0.260 80 M C 2.387 178.731 176.300 0.074 0.000 1.087 80 M CA 1.224 56.551 55.300 0.044 0.000 1.154 80 M CB -0.319 32.299 32.600 0.030 0.000 1.331 80 M HN 0.232 nan 8.290 nan 0.000 0.431 81 N N 0.566 119.338 118.700 0.120 0.000 2.104 81 N HA -0.194 4.542 4.740 -0.005 0.000 0.190 81 N C 1.095 176.748 175.510 0.239 0.000 1.024 81 N CA 1.530 54.722 53.050 0.236 0.000 0.853 81 N CB -0.268 38.413 38.487 0.324 0.000 1.008 81 N HN 0.406 nan 8.380 nan 0.000 0.424 82 N N 0.436 119.212 118.700 0.126 0.000 2.364 82 N HA -0.080 4.657 4.740 -0.005 0.000 0.183 82 N C 1.569 177.085 175.510 0.010 0.000 1.022 82 N CA 0.513 53.598 53.050 0.058 0.000 0.883 82 N CB -0.155 38.343 38.487 0.018 0.000 0.965 82 N HN 0.121 nan 8.380 nan 0.000 0.438 83 V N -0.106 119.818 119.914 0.018 0.000 2.436 83 V HA -0.036 4.081 4.120 -0.005 0.000 0.240 83 V C 1.815 177.856 176.094 -0.089 0.000 1.040 83 V CA 0.627 62.909 62.300 -0.029 0.000 1.052 83 V CB -0.601 31.221 31.823 -0.000 0.000 0.707 83 V HN 0.109 nan 8.190 nan 0.000 0.469 84 F N 0.519 120.361 119.950 -0.180 0.000 2.095 84 F HA -0.237 4.287 4.527 -0.006 0.000 0.298 84 F C 2.264 177.856 175.800 -0.345 0.000 1.104 84 F CA 1.936 59.752 58.000 -0.307 0.000 1.232 84 F CB -0.408 38.309 39.000 -0.473 0.000 0.987 84 F HN 0.169 nan 8.300 nan 0.000 0.475 85 Y N 0.214 120.416 120.300 -0.163 0.000 2.263 85 Y HA -0.070 4.478 4.550 -0.004 0.000 0.292 85 Y C 2.735 178.405 175.900 -0.383 0.000 1.130 85 Y CA 1.605 59.555 58.100 -0.251 0.000 1.179 85 Y CB -0.972 37.466 38.460 -0.037 0.000 0.998 85 Y HN 0.033 nan 8.280 nan 0.000 0.532 86 R N 0.283 120.637 120.500 -0.244 0.000 2.080 86 R HA -0.138 4.199 4.340 -0.005 0.000 0.236 86 R C 2.502 178.292 176.300 -0.850 0.000 1.137 86 R CA 1.661 57.446 56.100 -0.525 0.000 0.943 86 R CB -0.936 29.105 30.300 -0.432 0.000 0.846 86 R HN 0.408 nan 8.270 nan 0.000 0.431 87 G N 0.820 109.257 108.800 -0.605 0.000 2.514 87 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.217 87 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.217 87 G C 1.521 176.122 174.900 -0.499 0.000 1.198 87 G CA 1.030 45.822 45.100 -0.512 0.000 0.780 87 G HN 0.393 nan 8.290 nan 0.000 0.565 88 R N 0.461 120.584 120.500 -0.627 0.000 2.127 88 R HA -0.047 4.290 4.340 -0.005 0.000 0.238 88 R C 2.645 178.808 176.300 -0.229 0.000 1.134 88 R CA 1.479 57.299 56.100 -0.467 0.000 0.975 88 R CB -0.683 29.281 30.300 -0.559 0.000 0.865 88 R HN 0.343 nan 8.270 nan 0.000 0.447 89 G N -0.762 107.875 108.800 -0.272 0.000 2.559 89 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.216 89 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.216 89 G C 0.724 175.615 174.900 -0.015 0.000 1.126 89 G CA 0.101 45.106 45.100 -0.159 0.000 0.778 89 G HN 0.260 nan 8.290 nan 0.000 0.543 90 F N -0.075 119.830 119.950 -0.076 0.000 2.746 90 F HA 0.375 4.899 4.527 -0.005 0.000 0.297 90 F C 1.719 177.494 175.800 -0.041 0.000 1.113 90 F CA -0.676 57.289 58.000 -0.058 0.000 1.367 90 F CB 0.068 39.023 39.000 -0.076 0.000 1.111 90 F HN 0.006 nan 8.300 nan 0.000 0.590 91 L N 0.136 121.437 121.223 0.129 0.000 2.888 91 L HA 0.131 4.468 4.340 -0.005 0.000 0.237 91 L C 0.297 177.267 176.870 0.168 0.000 1.288 91 L CA 0.130 55.049 54.840 0.131 0.000 1.110 91 L CB -1.030 41.070 42.059 0.068 0.000 1.441 91 L HN 0.152 nan 8.230 nan 0.000 0.474 92 E N -0.165 120.107 120.200 0.120 0.000 2.971 92 E HA -0.295 4.052 4.350 -0.005 0.000 0.271 92 E C 1.258 177.909 176.600 0.085 0.000 1.053 92 E CA 0.574 57.028 56.400 0.090 0.000 0.817 92 E CB -1.329 28.416 29.700 0.075 0.000 1.410 92 E HN 0.779 nan 8.360 nan 0.000 0.445 93 G N -0.220 108.644 108.800 0.108 0.000 2.153 93 G HA2 -0.410 3.547 3.960 -0.005 0.000 0.252 93 G HA3 -0.410 3.547 3.960 -0.005 0.000 0.252 93 G C 0.595 175.541 174.900 0.076 0.000 0.994 93 G CA 0.599 45.754 45.100 0.091 0.000 0.698 93 G HN 0.278 nan 8.290 nan 0.000 0.521 94 R N -1.048 119.512 120.500 0.101 0.000 2.313 94 R HA 0.323 4.660 4.340 -0.005 0.000 0.199 94 R C 0.888 176.971 176.300 -0.361 0.000 0.958 94 R CA 0.745 56.782 56.100 -0.106 0.000 1.047 94 R CB -0.073 30.137 30.300 -0.150 0.000 0.955 94 R HN 0.585 nan 8.270 nan 0.000 0.481 95 Y N -1.573 118.736 120.300 0.014 0.000 2.675 95 Y HA 0.207 4.754 4.550 -0.006 0.000 0.248 95 Y C 0.432 176.360 175.900 0.047 0.000 1.161 95 Y CA -0.770 57.344 58.100 0.024 0.000 1.203 95 Y CB 0.551 39.012 38.460 0.001 0.000 1.262 95 Y HN -0.042 nan 8.280 nan 0.000 0.544 96 D N 0.427 120.908 120.400 0.136 0.000 2.378 96 D HA -0.108 4.529 4.640 -0.005 0.000 0.227 96 D C 1.099 177.460 176.300 0.103 0.000 1.012 96 D CA 1.187 55.260 54.000 0.121 0.000 0.905 96 D CB -0.024 40.826 40.800 0.083 0.000 0.895 96 D HN 0.561 nan 8.370 nan 0.000 0.532 97 D N -0.440 120.007 120.400 0.078 0.000 2.513 97 D HA -0.006 4.630 4.640 -0.005 0.000 0.222 97 D C 0.147 176.485 176.300 0.064 0.000 1.210 97 D CA -0.205 53.830 54.000 0.059 0.000 0.825 97 D CB 0.198 41.012 40.800 0.023 0.000 1.037 97 D HN 0.124 nan 8.370 nan 0.000 0.506 98 L N 1.688 122.972 121.223 0.102 0.000 2.295 98 L HA 0.408 4.745 4.340 -0.005 0.000 0.285 98 L C -0.085 176.852 176.870 0.112 0.000 1.035 98 L CA -1.245 53.657 54.840 0.104 0.000 0.806 98 L CB 1.408 43.553 42.059 0.143 0.000 1.214 98 L HN -0.210 nan 8.230 nan 0.000 0.426 99 R N 3.663 124.204 120.500 0.068 0.000 2.457 99 R HA 0.123 4.460 4.340 -0.005 0.000 0.335 99 R C -2.190 174.115 176.300 0.008 0.000 1.003 99 R CA -1.202 54.922 56.100 0.039 0.000 1.003 99 R CB -0.981 29.331 30.300 0.021 0.000 0.950 99 R HN 0.309 nan 8.270 nan 0.000 0.428 100 P HA 0.118 nan 4.420 nan 0.000 0.225 100 P C -0.011 177.145 177.300 -0.241 0.000 1.813 100 P CA -0.353 62.597 63.100 -0.250 0.000 1.013 100 P CB 0.388 31.746 31.700 -0.570 0.000 1.961 101 G N 2.285 111.011 108.800 -0.123 0.000 2.720 101 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.262 101 G HA3 -0.004 3.953 3.960 -0.005 0.000 0.262 101 G C 0.116 174.945 174.900 -0.119 0.000 0.705 101 G CA -0.148 44.897 45.100 -0.090 0.000 2.018 101 G HN 0.438 nan 8.290 nan 0.000 0.570 102 L N 1.152 122.271 121.223 -0.174 0.000 2.298 102 L HA 0.398 4.735 4.340 -0.005 0.000 0.284 102 L C 0.689 177.502 176.870 -0.095 0.000 1.013 102 L CA -0.910 53.828 54.840 -0.169 0.000 0.824 102 L CB 1.545 43.420 42.059 -0.308 0.000 1.221 102 L HN 0.159 nan 8.230 nan 0.000 0.418 103 R N 4.982 125.451 120.500 -0.052 0.000 2.491 103 R HA 0.321 4.658 4.340 -0.005 0.000 0.283 103 R C 0.273 176.576 176.300 0.005 0.000 1.072 103 R CA 0.130 56.220 56.100 -0.016 0.000 1.048 103 R CB 0.915 31.210 30.300 -0.008 0.000 0.983 103 R HN 0.718 nan 8.270 nan 0.000 0.450 104 M N 0.460 120.080 119.600 0.034 0.000 4.050 104 M HA 0.169 4.646 4.480 -0.005 0.000 0.524 104 M C -0.376 175.977 176.300 0.087 0.000 1.863 104 M CA -0.148 55.197 55.300 0.075 0.000 0.644 104 M CB 0.094 32.761 32.600 0.111 0.000 1.477 104 M HN 0.419 nan 8.290 nan 0.000 0.570 105 N N 1.833 120.564 118.700 0.052 0.000 2.247 105 N HA -0.163 4.573 4.740 -0.005 0.000 0.189 105 N C 1.694 177.218 175.510 0.023 0.000 1.009 105 N CA 1.488 54.560 53.050 0.037 0.000 0.872 105 N CB -0.105 38.393 38.487 0.019 0.000 0.980 105 N HN 0.562 nan 8.380 nan 0.000 0.436 106 I N 0.959 121.545 120.570 0.027 0.000 2.800 106 I HA -0.209 3.958 4.170 -0.005 0.000 0.266 106 I C 1.924 177.973 176.117 -0.114 0.000 1.249 106 I CA 0.554 61.830 61.300 -0.040 0.000 1.458 106 I CB 0.007 38.011 38.000 0.008 0.000 1.093 106 I HN 0.097 nan 8.210 nan 0.000 0.466 107 I N 1.773 122.395 120.570 0.086 0.000 2.264 107 I HA -0.197 3.969 4.170 -0.005 0.000 0.248 107 I C 1.746 177.888 176.117 0.043 0.000 1.111 107 I CA 1.364 62.807 61.300 0.239 0.000 1.382 107 I CB -0.418 37.725 38.000 0.239 0.000 1.060 107 I HN 0.251 nan 8.210 nan 0.000 0.418 108 A N 1.240 124.044 122.820 -0.027 0.000 3.091 108 A HA 0.195 4.511 4.320 -0.005 0.000 0.264 108 A C 0.420 177.913 177.584 -0.152 0.000 1.673 108 A CA -0.371 51.636 52.037 -0.050 0.000 1.362 108 A CB -1.448 17.541 19.000 -0.017 0.000 1.137 108 A HN 0.487 nan 8.150 nan 0.000 0.617 109 N N 2.100 120.599 118.700 -0.335 0.000 1.946 109 N HA -0.108 4.629 4.740 -0.005 0.000 0.299 109 N C -0.787 174.594 175.510 -0.215 0.000 1.227 109 N CA 0.266 53.023 53.050 -0.489 0.000 0.812 109 N CB 0.724 38.894 38.487 -0.528 0.000 1.038 109 N HN 0.419 nan 8.380 nan 0.000 0.485 110 P HA -0.004 nan 4.420 nan 0.000 0.215 110 P C 0.928 178.212 177.300 -0.026 0.000 1.173 110 P CA 0.788 63.858 63.100 -0.050 0.000 0.663 110 P CB -0.479 31.235 31.700 0.023 0.000 0.720 111 G N 0.767 109.571 108.800 0.007 0.000 2.879 111 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.200 111 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.200 111 G C 0.742 175.665 174.900 0.038 0.000 1.437 111 G CA 0.085 45.196 45.100 0.020 0.000 0.835 111 G HN 0.358 nan 8.290 nan 0.000 0.640 112 I N 2.960 123.584 120.570 0.090 0.000 3.415 112 I HA -0.086 4.080 4.170 -0.005 0.000 0.361 112 I C -1.449 174.713 176.117 0.074 0.000 1.155 112 I CA -0.669 60.709 61.300 0.130 0.000 1.595 112 I CB -0.241 37.930 38.000 0.286 0.000 1.239 112 I HN 0.186 nan 8.210 nan 0.000 0.463 113 P HA -0.028 nan 4.420 nan 0.000 0.268 113 P C -0.091 177.227 177.300 0.031 0.000 1.204 113 P CA -0.442 62.672 63.100 0.025 0.000 0.768 113 P CB 0.286 31.995 31.700 0.014 0.000 0.842 114 K N 2.170 122.583 120.400 0.022 0.000 3.053 114 K HA -0.008 4.309 4.320 -0.005 0.000 0.234 114 K C 0.578 177.208 176.600 0.050 0.000 0.848 114 K CA 0.197 56.516 56.287 0.053 0.000 1.081 114 K CB -0.917 31.606 32.500 0.038 0.000 1.020 114 K HN 0.520 nan 8.250 nan 0.000 0.293 115 A N 1.581 124.417 122.820 0.026 0.000 1.761 115 A HA 0.039 4.356 4.320 -0.005 0.000 0.168 115 A C 1.150 178.629 177.584 -0.176 0.000 1.884 115 A CA -0.096 51.904 52.037 -0.063 0.000 1.217 115 A CB -0.065 18.886 19.000 -0.082 0.000 0.934 115 A HN 0.580 nan 8.150 nan 0.000 0.682 116 N N -0.575 117.947 118.700 -0.296 0.000 2.405 116 N HA -0.193 4.544 4.740 -0.005 0.000 0.189 116 N C 1.377 176.252 175.510 -1.060 0.000 1.021 116 N CA 1.460 54.046 53.050 -0.773 0.000 0.891 116 N CB -0.219 37.710 38.487 -0.931 0.000 0.955 116 N HN 0.469 nan 8.380 nan 0.000 0.443 117 F N 2.696 122.410 119.950 -0.395 0.000 2.031 117 F HA -0.118 4.404 4.527 -0.008 0.000 0.295 117 F C 2.250 177.964 175.800 -0.143 0.000 1.133 117 F CA 1.361 59.379 58.000 0.030 0.000 1.188 117 F CB -0.338 38.733 39.000 0.118 0.000 0.974 117 F HN -0.096 nan 8.300 nan 0.000 0.473 118 E N 0.487 120.534 120.200 -0.256 0.000 2.267 118 E HA -0.212 4.135 4.350 -0.005 0.000 0.197 118 E C 2.169 178.578 176.600 -0.318 0.000 0.998 118 E CA 0.987 57.112 56.400 -0.459 0.000 0.830 118 E CB -0.815 28.737 29.700 -0.248 0.000 0.751 118 E HN 0.438 nan 8.360 nan 0.000 0.491 119 L N 0.119 121.127 121.223 -0.359 0.000 1.993 119 L HA -0.124 4.213 4.340 -0.005 0.000 0.206 119 L C 2.117 178.956 176.870 -0.052 0.000 1.074 119 L CA 1.647 56.321 54.840 -0.276 0.000 0.746 119 L CB -0.704 41.081 42.059 -0.456 0.000 0.896 119 L HN 0.164 nan 8.230 nan 0.000 0.435 120 W N -1.826 119.477 121.300 0.004 0.000 2.465 120 W HA 0.126 4.785 4.660 -0.001 0.000 0.268 120 W C 2.521 179.009 176.519 -0.051 0.000 1.242 120 W CA 0.605 57.955 57.345 0.007 0.000 1.248 120 W CB -1.809 27.660 29.460 0.016 0.000 1.118 120 W HN 0.087 nan 8.180 nan 0.000 0.587 121 S N 0.961 116.731 115.700 0.116 0.000 2.348 121 S HA -0.228 4.239 4.470 -0.005 0.000 0.221 121 S C 1.800 176.465 174.600 0.108 0.000 1.033 121 S CA 1.608 59.747 58.200 -0.101 0.000 1.010 121 S CB -0.764 62.026 63.200 -0.684 0.000 0.891 121 S HN 0.302 nan 8.310 nan 0.000 0.442 122 F N 2.523 122.470 119.950 -0.006 0.000 2.065 122 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 122 F C 2.208 178.041 175.800 0.055 0.000 1.112 122 F CA 1.494 59.543 58.000 0.082 0.000 1.212 122 F CB -1.083 37.929 39.000 0.020 0.000 0.975 122 F HN 0.250 nan 8.300 nan 0.000 0.476 123 A N 0.571 123.464 122.820 0.122 0.000 1.852 123 A HA -0.255 4.062 4.320 -0.005 0.000 0.217 123 A C 2.329 179.855 177.584 -0.096 0.000 1.215 123 A CA 2.936 54.972 52.037 -0.001 0.000 0.641 123 A CB -1.605 17.480 19.000 0.143 0.000 0.838 123 A HN 0.331 nan 8.150 nan 0.000 0.450 124 V N 0.154 120.064 119.914 -0.008 0.000 2.317 124 V HA -0.318 3.798 4.120 -0.005 0.000 0.251 124 V C 2.770 178.827 176.094 -0.062 0.000 1.065 124 V CA 2.571 64.859 62.300 -0.021 0.000 1.049 124 V CB -0.994 30.838 31.823 0.014 0.000 0.651 124 V HN 0.612 nan 8.190 nan 0.000 0.450 125 S N -0.282 115.370 115.700 -0.079 0.000 2.419 125 S HA -0.184 4.282 4.470 -0.005 0.000 0.235 125 S C 2.090 176.586 174.600 -0.174 0.000 1.019 125 S CA 1.329 59.464 58.200 -0.109 0.000 0.982 125 S CB -0.412 62.724 63.200 -0.106 0.000 0.789 125 S HN 0.707 nan 8.310 nan 0.000 0.490 126 A N 1.754 124.419 122.820 -0.257 0.000 1.872 126 A HA 0.042 4.359 4.320 -0.005 0.000 0.214 126 A C 1.963 179.466 177.584 -0.134 0.000 1.187 126 A CA 0.827 52.718 52.037 -0.244 0.000 0.614 126 A CB -0.449 18.358 19.000 -0.322 0.000 0.826 126 A HN 0.412 nan 8.150 nan 0.000 0.442 127 I N 0.864 121.371 120.570 -0.105 0.000 2.286 127 I HA -0.191 3.976 4.170 -0.005 0.000 0.248 127 I C 1.407 177.495 176.117 -0.048 0.000 1.115 127 I CA 1.308 62.570 61.300 -0.064 0.000 1.392 127 I CB -1.391 36.580 38.000 -0.047 0.000 1.065 127 I HN 0.316 nan 8.210 nan 0.000 0.418 128 N N 0.756 119.426 118.700 -0.049 0.000 2.416 128 N HA 0.011 4.748 4.740 -0.005 0.000 0.177 128 N C 1.403 176.894 175.510 -0.030 0.000 1.036 128 N CA 1.064 54.095 53.050 -0.032 0.000 0.901 128 N CB 0.156 38.629 38.487 -0.023 0.000 0.976 128 N HN 0.449 nan 8.380 nan 0.000 0.444 129 G N 0.784 109.555 108.800 -0.048 0.000 2.204 129 G HA2 -0.246 3.710 3.960 -0.005 0.000 0.244 129 G HA3 -0.246 3.710 3.960 -0.005 0.000 0.244 129 G C -0.180 174.700 174.900 -0.035 0.000 1.062 129 G CA 0.140 45.219 45.100 -0.035 0.000 0.798 129 G HN 0.459 nan 8.290 nan 0.000 0.496 130 C N 1.849 121.112 119.300 -0.061 0.000 2.239 130 C HA 0.722 5.179 4.460 -0.005 0.000 0.323 130 C C 2.080 177.020 174.990 -0.084 0.000 1.205 130 C CA 0.440 59.413 59.018 -0.075 0.000 1.584 130 C CB -0.163 27.537 27.740 -0.067 0.000 2.201 130 C HN 0.946 nan 8.230 nan 0.000 0.475 131 S N 3.621 119.281 115.700 -0.066 0.000 2.357 131 S HA -0.194 4.273 4.470 -0.005 0.000 0.221 131 S C 1.707 176.264 174.600 -0.072 0.000 1.031 131 S CA 1.286 59.455 58.200 -0.052 0.000 0.982 131 S CB -0.538 62.651 63.200 -0.018 0.000 0.853 131 S HN 0.859 nan 8.310 nan 0.000 0.458 132 Q N 0.828 120.573 119.800 -0.090 0.000 2.103 132 Q HA -0.179 4.158 4.340 -0.005 0.000 0.213 132 Q C 2.294 178.194 176.000 -0.167 0.000 1.008 132 Q CA 2.597 58.332 55.803 -0.113 0.000 0.879 132 Q CB -1.083 27.589 28.738 -0.111 0.000 0.946 132 Q HN 0.715 nan 8.270 nan 0.000 0.413 133 C N -1.108 118.076 119.300 -0.194 0.000 2.476 133 C HA -0.016 4.441 4.460 -0.005 0.000 0.278 133 C C 2.518 177.341 174.990 -0.278 0.000 1.274 133 C CA 0.428 59.249 59.018 -0.328 0.000 1.713 133 C CB -1.179 26.390 27.740 -0.285 0.000 2.039 133 C HN 0.638 nan 8.230 nan 0.000 0.484 134 L N 0.808 121.949 121.223 -0.137 0.000 2.081 134 L HA -0.128 4.209 4.340 -0.005 0.000 0.212 134 L C 2.494 179.438 176.870 0.123 0.000 1.080 134 L CA 1.755 56.577 54.840 -0.031 0.000 0.754 134 L CB -0.606 41.393 42.059 -0.100 0.000 0.893 134 L HN 0.268 nan 8.230 nan 0.000 0.433 135 V N -0.903 119.034 119.914 0.038 0.000 2.379 135 V HA -0.143 3.973 4.120 -0.005 0.000 0.245 135 V C 2.534 178.675 176.094 0.080 0.000 1.044 135 V CA 1.562 63.902 62.300 0.067 0.000 1.036 135 V CB -0.227 31.600 31.823 0.006 0.000 0.664 135 V HN 0.553 nan 8.190 nan 0.000 0.453 136 A N -0.991 121.828 122.820 -0.002 0.000 1.877 136 A HA -0.268 4.048 4.320 -0.005 0.000 0.216 136 A C 1.961 179.633 177.584 0.147 0.000 1.186 136 A CA 2.117 54.171 52.037 0.028 0.000 0.620 136 A CB -1.133 17.801 19.000 -0.110 0.000 0.822 136 A HN 0.801 nan 8.150 nan 0.000 0.443 137 H N -1.065 118.055 119.070 0.083 0.000 2.521 137 H HA -0.066 4.487 4.556 -0.005 0.000 0.286 137 H C 2.102 177.480 175.328 0.083 0.000 1.034 137 H CA 1.053 57.155 56.048 0.090 0.000 1.278 137 H CB 0.259 30.100 29.762 0.131 0.000 1.386 137 H HN 0.806 nan 8.280 nan 0.000 0.567 138 E N -0.020 120.322 120.200 0.236 0.000 2.099 138 E HA -0.147 4.200 4.350 -0.005 0.000 0.191 138 E C 1.966 178.609 176.600 0.072 0.000 0.962 138 E CA 0.898 57.343 56.400 0.076 0.000 0.826 138 E CB -0.431 29.359 29.700 0.150 0.000 0.788 138 E HN 0.410 nan 8.360 nan 0.000 0.461 139 H N -0.007 119.079 119.070 0.026 0.000 2.387 139 H HA -0.055 4.501 4.556 -0.001 0.000 0.299 139 H C 1.960 177.290 175.328 0.004 0.000 1.099 139 H CA 2.335 58.389 56.048 0.009 0.000 1.315 139 H CB -0.469 29.300 29.762 0.012 0.000 1.380 139 H HN 0.336 nan 8.280 nan 0.000 0.513 140 T N -0.922 113.623 114.554 -0.014 0.000 2.770 140 T HA -0.096 4.251 4.350 -0.005 0.000 0.263 140 T C 2.046 176.691 174.700 -0.092 0.000 1.039 140 T CA 1.014 63.068 62.100 -0.077 0.000 1.142 140 T CB -0.485 68.404 68.868 0.034 0.000 0.868 140 T HN 0.227 nan 8.240 nan 0.000 0.435 141 L N 1.476 122.656 121.223 -0.072 0.000 2.129 141 L HA 0.085 4.421 4.340 -0.005 0.000 0.212 141 L C 1.697 178.493 176.870 -0.123 0.000 1.087 141 L CA 1.602 56.371 54.840 -0.117 0.000 0.757 141 L CB -0.500 41.454 42.059 -0.176 0.000 0.896 141 L HN 0.158 nan 8.230 nan 0.000 0.434 142 R N -0.784 119.644 120.500 -0.119 0.000 4.390 142 R HA 0.190 4.526 4.340 -0.005 0.000 0.229 142 R C 0.096 176.313 176.300 -0.138 0.000 1.674 142 R CA 0.471 56.505 56.100 -0.110 0.000 1.526 142 R CB -0.159 30.096 30.300 -0.075 0.000 1.418 142 R HN 0.297 nan 8.270 nan 0.000 0.790 143 T N -1.957 112.524 114.554 -0.122 0.000 3.739 143 T HA -0.071 4.276 4.350 -0.005 0.000 0.306 143 T C 0.924 175.576 174.700 -0.081 0.000 0.912 143 T CA -0.003 62.028 62.100 -0.116 0.000 1.117 143 T CB 0.044 68.821 68.868 -0.150 0.000 1.129 143 T HN 0.258 nan 8.240 nan 0.000 0.514 144 V N 1.587 121.455 119.914 -0.077 0.000 3.451 144 V HA 0.576 4.693 4.120 -0.005 0.000 0.332 144 V C 1.539 177.596 176.094 -0.061 0.000 1.198 144 V CA 0.506 62.770 62.300 -0.061 0.000 1.317 144 V CB -1.418 30.371 31.823 -0.057 0.000 1.117 144 V HN 0.803 nan 8.190 nan 0.000 0.421 145 G N -0.270 108.493 108.800 -0.062 0.000 2.186 145 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.266 145 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.266 145 G C 0.240 175.102 174.900 -0.063 0.000 0.982 145 G CA 0.311 45.378 45.100 -0.056 0.000 0.670 145 G HN 0.865 nan 8.290 nan 0.000 0.533 146 V N 1.491 121.357 119.914 -0.080 0.000 2.529 146 V HA 0.188 4.305 4.120 -0.005 0.000 0.292 146 V C 1.669 177.710 176.094 -0.087 0.000 1.028 146 V CA 0.372 62.616 62.300 -0.093 0.000 1.074 146 V CB 1.137 32.885 31.823 -0.125 0.000 0.958 146 V HN 0.494 nan 8.190 nan 0.000 0.481 147 D N 3.906 124.262 120.400 -0.074 0.000 1.199 147 D HA -0.174 4.463 4.640 -0.005 0.000 0.291 147 D C 1.594 177.853 176.300 -0.069 0.000 1.515 147 D CA 2.061 56.024 54.000 -0.061 0.000 1.221 147 D CB 0.223 40.995 40.800 -0.047 0.000 2.436 147 D HN 0.670 nan 8.370 nan 0.000 0.734 148 R N -2.088 118.378 120.500 -0.057 0.000 2.073 148 R HA 0.010 4.347 4.340 -0.005 0.000 0.091 148 R C 1.389 177.686 176.300 -0.006 0.000 0.842 148 R CA -0.010 56.059 56.100 -0.052 0.000 2.683 148 R CB -0.141 30.127 30.300 -0.054 0.000 1.313 148 R HN 0.160 nan 8.270 nan 0.000 0.513 149 E N 0.857 121.056 120.200 -0.002 0.000 2.285 149 E HA 0.053 4.400 4.350 -0.005 0.000 0.194 149 E C 1.472 178.129 176.600 0.095 0.000 0.997 149 E CA 1.098 57.528 56.400 0.049 0.000 0.845 149 E CB 0.226 29.935 29.700 0.015 0.000 0.782 149 E HN 0.435 nan 8.360 nan 0.000 0.491 150 A N 1.367 124.199 122.820 0.020 0.000 1.935 150 A HA 0.018 4.335 4.320 -0.005 0.000 0.214 150 A C 2.271 179.831 177.584 -0.039 0.000 1.178 150 A CA 0.425 52.455 52.037 -0.011 0.000 0.640 150 A CB -0.394 18.576 19.000 -0.051 0.000 0.825 150 A HN 0.108 nan 8.150 nan 0.000 0.447 151 I N -1.804 118.710 120.570 -0.093 0.000 2.315 151 I HA -0.177 3.990 4.170 -0.005 0.000 0.248 151 I C 2.325 178.426 176.117 -0.027 0.000 1.117 151 I CA 1.243 62.394 61.300 -0.249 0.000 1.404 151 I CB -0.343 37.391 38.000 -0.444 0.000 1.071 151 I HN 0.396 nan 8.210 nan 0.000 0.419 152 F N 2.224 122.133 119.950 -0.069 0.000 2.134 152 F HA -0.241 4.282 4.527 -0.007 0.000 0.299 152 F C 2.458 178.280 175.800 0.036 0.000 1.097 152 F CA 1.947 59.957 58.000 0.017 0.000 1.264 152 F CB -0.182 38.818 39.000 -0.000 0.000 1.001 152 F HN -0.020 nan 8.300 nan 0.000 0.479 153 E N 0.497 120.748 120.200 0.085 0.000 2.085 153 E HA -0.175 4.172 4.350 -0.005 0.000 0.194 153 E C 2.185 178.754 176.600 -0.052 0.000 0.994 153 E CA 1.463 57.858 56.400 -0.008 0.000 0.801 153 E CB -0.546 29.172 29.700 0.030 0.000 0.743 153 E HN 0.398 nan 8.360 nan 0.000 0.453 154 A N 0.462 123.284 122.820 0.003 0.000 1.883 154 A HA -0.168 4.148 4.320 -0.005 0.000 0.217 154 A C 2.222 179.846 177.584 0.066 0.000 1.186 154 A CA 1.623 53.697 52.037 0.061 0.000 0.624 154 A CB -0.957 18.129 19.000 0.144 0.000 0.822 154 A HN 0.397 nan 8.150 nan 0.000 0.444 155 L N 0.078 121.365 121.223 0.106 0.000 2.079 155 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 155 L C 2.250 179.035 176.870 -0.142 0.000 1.081 155 L CA 2.296 57.139 54.840 0.004 0.000 0.752 155 L CB -0.452 41.615 42.059 0.012 0.000 0.896 155 L HN 0.351 nan 8.230 nan 0.000 0.433 156 K N -0.396 119.858 120.400 -0.244 0.000 2.057 156 K HA -0.111 4.206 4.320 -0.005 0.000 0.207 156 K C 2.080 178.601 176.600 -0.132 0.000 1.049 156 K CA 1.341 57.489 56.287 -0.230 0.000 0.931 156 K CB -0.507 31.835 32.500 -0.262 0.000 0.714 156 K HN 0.483 nan 8.250 nan 0.000 0.440 157 A N 2.011 124.768 122.820 -0.105 0.000 1.858 157 A HA -0.128 4.189 4.320 -0.005 0.000 0.216 157 A C 2.506 180.048 177.584 -0.068 0.000 1.190 157 A CA 1.989 53.974 52.037 -0.087 0.000 0.617 157 A CB -0.798 18.156 19.000 -0.076 0.000 0.827 157 A HN 0.330 nan 8.150 nan 0.000 0.443 158 A N -0.146 122.644 122.820 -0.051 0.000 1.883 158 A HA 0.072 4.389 4.320 -0.005 0.000 0.217 158 A C 2.538 180.086 177.584 -0.060 0.000 1.186 158 A CA 2.554 54.562 52.037 -0.048 0.000 0.624 158 A CB -1.147 17.817 19.000 -0.060 0.000 0.822 158 A HN 1.160 nan 8.150 nan 0.000 0.444 159 A N -0.437 122.339 122.820 -0.073 0.000 1.930 159 A HA -0.027 4.290 4.320 -0.005 0.000 0.217 159 A C 2.123 179.675 177.584 -0.053 0.000 1.175 159 A CA 1.472 53.470 52.037 -0.065 0.000 0.627 159 A CB -0.578 18.376 19.000 -0.076 0.000 0.815 159 A HN 0.511 nan 8.150 nan 0.000 0.443 160 I N -0.454 120.080 120.570 -0.060 0.000 2.252 160 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 160 I C 2.285 178.377 176.117 -0.042 0.000 1.102 160 I CA 1.007 62.277 61.300 -0.051 0.000 1.385 160 I CB -0.310 37.653 38.000 -0.062 0.000 1.064 160 I HN 0.136 nan 8.210 nan 0.000 0.414 161 V N 0.173 120.059 119.914 -0.047 0.000 2.407 161 V HA -0.268 3.849 4.120 -0.005 0.000 0.248 161 V C 2.516 178.596 176.094 -0.024 0.000 1.055 161 V CA 2.095 64.372 62.300 -0.037 0.000 1.049 161 V CB -0.654 31.145 31.823 -0.041 0.000 0.662 161 V HN 0.376 nan 8.190 nan 0.000 0.455 162 S N 0.698 116.382 115.700 -0.026 0.000 2.368 162 S HA -0.125 4.342 4.470 -0.005 0.000 0.225 162 S C 2.102 176.697 174.600 -0.009 0.000 1.030 162 S CA 1.388 59.577 58.200 -0.018 0.000 0.999 162 S CB -0.689 62.496 63.200 -0.025 0.000 0.844 162 S HN 0.694 nan 8.310 nan 0.000 0.459 163 G N 1.038 109.831 108.800 -0.011 0.000 2.422 163 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.218 163 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.218 163 G C 1.422 176.329 174.900 0.011 0.000 1.146 163 G CA 0.827 45.929 45.100 0.002 0.000 0.769 163 G HN 0.421 nan 8.290 nan 0.000 0.547 164 V N 1.328 121.242 119.914 0.000 0.000 2.358 164 V HA -0.070 4.047 4.120 -0.005 0.000 0.246 164 V C 3.279 179.379 176.094 0.010 0.000 1.047 164 V CA 1.852 64.153 62.300 0.003 0.000 1.035 164 V CB -0.672 31.146 31.823 -0.008 0.000 0.658 164 V HN 0.476 nan 8.190 nan 0.000 0.452 165 A N -0.052 122.771 122.820 0.005 0.000 1.841 165 A HA -0.345 3.972 4.320 -0.005 0.000 0.216 165 A C 2.195 179.790 177.584 0.018 0.000 1.199 165 A CA 2.466 54.508 52.037 0.008 0.000 0.621 165 A CB -0.778 18.223 19.000 0.002 0.000 0.835 165 A HN 0.542 nan 8.150 nan 0.000 0.445 166 Q N -0.090 119.721 119.800 0.018 0.000 2.112 166 Q HA -0.123 4.214 4.340 -0.005 0.000 0.206 166 Q C 1.983 178.015 176.000 0.054 0.000 0.987 166 Q CA 2.638 58.457 55.803 0.027 0.000 0.858 166 Q CB -0.690 28.061 28.738 0.021 0.000 0.905 166 Q HN 0.578 nan 8.270 nan 0.000 0.420 167 A N -0.309 122.551 122.820 0.067 0.000 1.902 167 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 167 A C 1.989 179.626 177.584 0.088 0.000 1.181 167 A CA 1.526 53.630 52.037 0.113 0.000 0.623 167 A CB -0.694 18.356 19.000 0.084 0.000 0.818 167 A HN 0.428 nan 8.150 nan 0.000 0.443 168 L N -0.546 120.705 121.223 0.046 0.000 2.007 168 L HA -0.010 4.327 4.340 -0.005 0.000 0.205 168 L C 2.993 179.886 176.870 0.038 0.000 1.073 168 L CA 1.933 56.792 54.840 0.032 0.000 0.744 168 L CB -1.021 41.048 42.059 0.018 0.000 0.898 168 L HN 0.368 nan 8.230 nan 0.000 0.435 169 A N -1.757 121.083 122.820 0.034 0.000 1.997 169 A HA -0.320 3.997 4.320 -0.005 0.000 0.221 169 A C 2.472 180.078 177.584 0.036 0.000 1.172 169 A CA 2.484 54.538 52.037 0.029 0.000 0.645 169 A CB -1.123 17.890 19.000 0.021 0.000 0.813 169 A HN 0.501 nan 8.150 nan 0.000 0.454 170 T N -0.217 114.371 114.554 0.055 0.000 2.812 170 T HA -0.078 4.269 4.350 -0.005 0.000 0.264 170 T C 1.794 176.539 174.700 0.075 0.000 1.042 170 T CA 1.473 63.611 62.100 0.063 0.000 1.140 170 T CB -0.558 68.361 68.868 0.084 0.000 0.870 170 T HN 0.662 nan 8.240 nan 0.000 0.445 171 I N -1.106 119.516 120.570 0.087 0.000 2.584 171 I HA 0.155 4.321 4.170 -0.005 0.000 0.255 171 I C 2.112 178.253 176.117 0.040 0.000 1.145 171 I CA 1.070 62.412 61.300 0.070 0.000 1.462 171 I CB -0.571 37.459 38.000 0.051 0.000 1.102 171 I HN 0.158 nan 8.210 nan 0.000 0.433 172 E N 1.879 122.098 120.200 0.032 0.000 2.331 172 E HA -0.133 4.214 4.350 -0.005 0.000 0.199 172 E C 2.101 178.713 176.600 0.020 0.000 1.008 172 E CA 1.156 57.569 56.400 0.021 0.000 0.843 172 E CB -0.062 29.649 29.700 0.018 0.000 0.761 172 E HN 0.753 nan 8.360 nan 0.000 0.507 173 A N 0.701 123.535 122.820 0.023 0.000 1.938 173 A HA 0.092 4.409 4.320 -0.005 0.000 0.207 173 A C 2.000 179.596 177.584 0.019 0.000 1.292 173 A CA -0.121 51.927 52.037 0.019 0.000 0.700 173 A CB -0.317 18.694 19.000 0.017 0.000 0.947 173 A HN 0.083 nan 8.150 nan 0.000 0.476 174 L N -0.331 120.907 121.223 0.025 0.000 2.351 174 L HA -0.079 4.258 4.340 -0.005 0.000 0.220 174 L C 1.073 177.956 176.870 0.022 0.000 1.127 174 L CA 1.204 56.059 54.840 0.025 0.000 0.786 174 L CB -0.415 41.666 42.059 0.036 0.000 0.914 174 L HN 0.485 nan 8.230 nan 0.000 0.443 175 S N 0.000 115.712 115.700 0.021 0.000 2.498 175 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 175 S CA 0.000 58.210 58.200 0.016 0.000 1.107 175 S CB 0.000 63.210 63.200 0.017 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517