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 2nnn_1_H DATA FIRST_RESID 8 DATA SEQUENCE RLDDQIGFIL RQANQRYAAL FANGIGNGLT PTQWAALVRL GETGPCPQNQ DATA SEQUENCE LGRLTAXDAA TIKGVVERLD KRGLIQRSAD PDDGRRLLVS LSPAGRAELE DATA SEQUENCE AGLAAAREIN RQALAPLSLQ EQETLRGLLA RLI 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.003 0.000 0.921 8 R CB 0.000 30.311 30.300 0.018 0.000 0.687 9 L N 0.495 121.692 121.223 -0.043 0.000 2.127 9 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 9 L C 1.356 178.278 176.870 0.086 0.000 1.089 9 L CA 3.061 57.840 54.840 -0.103 0.000 0.757 9 L CB -0.191 41.660 42.059 -0.346 0.000 0.899 9 L HN 0.940 nan 8.230 nan 0.000 0.434 10 D N -0.827 119.675 120.400 0.170 0.000 2.350 10 D HA -0.120 4.520 4.640 -0.000 0.000 0.216 10 D C 1.050 177.475 176.300 0.208 0.000 0.968 10 D CA 1.008 55.209 54.000 0.335 0.000 0.894 10 D CB -0.029 40.903 40.800 0.221 0.000 0.909 10 D HN 0.427 nan 8.370 nan 0.000 0.520 11 D N -0.088 120.394 120.400 0.136 0.000 2.369 11 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 11 D C 0.346 176.698 176.300 0.088 0.000 1.077 11 D CA 0.189 54.242 54.000 0.089 0.000 0.842 11 D CB 0.221 41.054 40.800 0.055 0.000 0.947 11 D HN 0.155 nan 8.370 nan 0.000 0.509 12 Q N 0.913 120.786 119.800 0.122 0.000 2.304 12 Q HA 0.077 4.417 4.340 -0.000 0.000 0.260 12 Q C 1.302 177.371 176.000 0.114 0.000 0.965 12 Q CA -0.272 55.594 55.803 0.105 0.000 0.898 12 Q CB 2.094 30.895 28.738 0.106 0.000 1.196 12 Q HN 0.075 nan 8.270 nan 0.000 0.402 13 I N 3.335 123.948 120.570 0.070 0.000 2.194 13 I HA -0.247 3.923 4.170 -0.000 0.000 0.246 13 I C 1.826 177.980 176.117 0.062 0.000 1.093 13 I CA 2.241 63.572 61.300 0.052 0.000 1.355 13 I CB -0.595 37.424 38.000 0.032 0.000 1.046 13 I HN 0.837 nan 8.210 nan 0.000 0.413 14 G N -0.479 108.370 108.800 0.082 0.000 2.433 14 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 14 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 14 G C 1.680 176.667 174.900 0.145 0.000 1.186 14 G CA 0.888 46.044 45.100 0.092 0.000 0.779 14 G HN 0.416 nan 8.290 nan 0.000 0.543 15 F N 1.892 121.845 119.950 0.005 0.000 2.069 15 F HA -0.092 4.435 4.527 0.000 0.000 0.298 15 F C 2.604 178.409 175.800 0.008 0.000 1.113 15 F CA 0.711 58.715 58.000 0.006 0.000 1.214 15 F CB -0.350 38.653 39.000 0.006 0.000 0.978 15 F HN 0.029 nan 8.300 nan 0.000 0.474 16 I N 0.114 120.657 120.570 -0.046 0.000 2.113 16 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 16 I C 2.646 178.698 176.117 -0.107 0.000 1.064 16 I CA 1.650 62.875 61.300 -0.126 0.000 1.320 16 I CB -1.547 36.434 38.000 -0.031 0.000 1.028 16 I HN 0.245 nan 8.210 nan 0.000 0.406 17 L N 0.074 121.273 121.223 -0.040 0.000 2.046 17 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 17 L C 2.899 179.748 176.870 -0.036 0.000 1.077 17 L CA 1.342 56.164 54.840 -0.029 0.000 0.747 17 L CB -0.517 41.539 42.059 -0.004 0.000 0.896 17 L HN 0.224 nan 8.230 nan 0.000 0.432 18 R N -0.185 120.298 120.500 -0.028 0.000 2.096 18 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 18 R C 2.269 178.533 176.300 -0.060 0.000 1.127 18 R CA 1.524 57.614 56.100 -0.016 0.000 0.968 18 R CB -0.061 30.264 30.300 0.041 0.000 0.861 18 R HN 0.448 nan 8.270 nan 0.000 0.440 19 Q N -0.434 119.268 119.800 -0.162 0.000 2.079 19 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 19 Q C 2.175 178.122 176.000 -0.088 0.000 0.974 19 Q CA 1.487 57.183 55.803 -0.178 0.000 0.840 19 Q CB -0.086 28.444 28.738 -0.346 0.000 0.898 19 Q HN 0.430 nan 8.270 nan 0.000 0.430 20 A N 1.610 124.386 122.820 -0.073 0.000 1.902 20 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 20 A C 1.828 179.434 177.584 0.036 0.000 1.181 20 A CA 1.466 53.493 52.037 -0.017 0.000 0.623 20 A CB -0.564 18.423 19.000 -0.021 0.000 0.818 20 A HN 0.321 nan 8.150 nan 0.000 0.443 21 N N -0.400 118.313 118.700 0.021 0.000 2.120 21 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 21 N C 1.965 177.525 175.510 0.084 0.000 1.024 21 N CA 1.680 54.764 53.050 0.057 0.000 0.852 21 N CB -0.285 38.213 38.487 0.018 0.000 1.003 21 N HN 0.660 nan 8.380 nan 0.000 0.424 22 Q N 0.484 120.307 119.800 0.037 0.000 2.124 22 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 22 Q C 2.167 178.187 176.000 0.033 0.000 0.977 22 Q CA 1.030 56.851 55.803 0.031 0.000 0.850 22 Q CB -0.046 28.696 28.738 0.007 0.000 0.901 22 Q HN 0.297 nan 8.270 nan 0.000 0.429 23 R N -0.442 120.076 120.500 0.030 0.000 2.092 23 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 23 R C 2.008 178.335 176.300 0.044 0.000 1.119 23 R CA 1.160 57.275 56.100 0.024 0.000 0.970 23 R CB -0.238 30.071 30.300 0.014 0.000 0.864 23 R HN 0.292 nan 8.270 nan 0.000 0.440 24 Y N 0.679 120.981 120.300 0.004 0.000 2.163 24 Y HA -0.142 4.407 4.550 -0.000 0.000 0.288 24 Y C 2.214 178.147 175.900 0.054 0.000 1.136 24 Y CA 1.743 59.858 58.100 0.026 0.000 1.147 24 Y CB -0.459 38.008 38.460 0.012 0.000 0.987 24 Y HN 0.199 nan 8.280 nan 0.000 0.509 25 A N 0.574 123.465 122.820 0.118 0.000 1.903 25 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 25 A C 2.382 179.969 177.584 0.004 0.000 1.191 25 A CA 2.481 54.553 52.037 0.058 0.000 0.638 25 A CB -1.599 17.442 19.000 0.069 0.000 0.823 25 A HN 0.632 nan 8.150 nan 0.000 0.451 26 A N -0.822 121.987 122.820 -0.018 0.000 1.929 26 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 26 A C 2.162 179.702 177.584 -0.074 0.000 1.176 26 A CA 1.281 53.300 52.037 -0.030 0.000 0.628 26 A CB -0.493 18.494 19.000 -0.022 0.000 0.816 26 A HN 0.467 nan 8.150 nan 0.000 0.444 27 L N -2.192 118.955 121.223 -0.127 0.000 2.056 27 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 27 L C 2.436 179.171 176.870 -0.226 0.000 1.078 27 L CA 1.488 56.221 54.840 -0.178 0.000 0.749 27 L CB -0.528 41.406 42.059 -0.208 0.000 0.901 27 L HN 0.472 nan 8.230 nan 0.000 0.433 28 F N 0.720 120.401 119.950 -0.449 0.000 2.095 28 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 28 F C 2.476 178.135 175.800 -0.235 0.000 1.104 28 F CA 1.533 59.298 58.000 -0.393 0.000 1.232 28 F CB -0.208 38.553 39.000 -0.399 0.000 0.987 28 F HN 0.006 nan 8.300 nan 0.000 0.475 29 A N -0.158 122.671 122.820 0.014 0.000 2.015 29 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 29 A C 2.042 179.561 177.584 -0.109 0.000 1.163 29 A CA 1.757 53.785 52.037 -0.015 0.000 0.646 29 A CB -0.809 18.210 19.000 0.031 0.000 0.806 29 A HN 0.530 nan 8.150 nan 0.000 0.448 30 N N -0.581 118.042 118.700 -0.129 0.000 2.354 30 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 30 N C 1.630 177.032 175.510 -0.180 0.000 1.021 30 N CA 1.188 54.159 53.050 -0.131 0.000 0.887 30 N CB -0.011 38.413 38.487 -0.105 0.000 0.974 30 N HN 0.501 nan 8.380 nan 0.000 0.437 31 G N 0.080 108.720 108.800 -0.265 0.000 2.850 31 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.211 31 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.211 31 G C 1.422 176.080 174.900 -0.402 0.000 1.124 31 G CA -0.182 44.740 45.100 -0.297 0.000 0.769 31 G HN 0.086 nan 8.290 nan 0.000 0.535 32 I N 1.246 121.472 120.570 -0.573 0.000 2.252 32 I HA 0.144 4.314 4.170 -0.000 0.000 0.245 32 I C 2.310 178.176 176.117 -0.418 0.000 1.102 32 I CA 1.696 62.561 61.300 -0.726 0.000 1.385 32 I CB -0.037 37.247 38.000 -1.194 0.000 1.064 32 I HN 0.329 nan 8.210 nan 0.000 0.414 33 G N 0.277 108.912 108.800 -0.274 0.000 2.234 33 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.260 33 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.260 33 G C 0.779 175.612 174.900 -0.112 0.000 0.987 33 G CA 0.759 45.759 45.100 -0.167 0.000 0.625 33 G HN 0.594 nan 8.290 nan 0.000 0.532 34 N N -0.110 118.520 118.700 -0.116 0.000 2.184 34 N HA 0.430 5.170 4.740 -0.000 0.000 0.206 34 N C 1.646 177.162 175.510 0.010 0.000 1.151 34 N CA 1.102 54.133 53.050 -0.032 0.000 0.878 34 N CB 0.110 38.603 38.487 0.010 0.000 1.014 34 N HN 1.614 nan 8.380 nan 0.000 0.512 35 G N 0.102 108.899 108.800 -0.004 0.000 2.179 35 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 35 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 35 G C -0.322 174.632 174.900 0.090 0.000 0.977 35 G CA 0.351 45.471 45.100 0.033 0.000 0.641 35 G HN 0.321 nan 8.290 nan 0.000 0.533 36 L N 2.119 123.429 121.223 0.146 0.000 2.371 36 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 36 L C 1.561 178.632 176.870 0.334 0.000 1.124 36 L CA -0.078 54.906 54.840 0.240 0.000 0.816 36 L CB 0.903 43.165 42.059 0.338 0.000 1.129 36 L HN 0.378 nan 8.230 nan 0.000 0.448 37 T N -0.569 114.116 114.554 0.219 0.000 2.860 37 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 37 T C -1.856 172.827 174.700 -0.029 0.000 1.045 37 T CA -1.590 60.585 62.100 0.126 0.000 1.071 37 T CB 0.899 69.802 68.868 0.058 0.000 0.985 37 T HN 0.366 nan 8.240 nan 0.000 0.537 38 P HA -0.160 nan 4.420 nan 0.000 0.216 38 P C 1.833 179.038 177.300 -0.158 0.000 1.150 38 P CA 1.682 64.351 63.100 -0.718 0.000 0.843 38 P CB -0.363 31.032 31.700 -0.509 0.000 0.787 39 T N -3.646 110.867 114.554 -0.069 0.000 2.857 39 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 39 T C 1.919 176.638 174.700 0.031 0.000 1.048 39 T CA 0.831 62.923 62.100 -0.014 0.000 1.139 39 T CB -0.965 67.894 68.868 -0.014 0.000 0.874 39 T HN 0.146 nan 8.240 nan 0.000 0.455 40 Q N -0.315 119.527 119.800 0.070 0.000 2.061 40 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 40 Q C 2.034 178.131 176.000 0.161 0.000 0.984 40 Q CA 1.655 57.523 55.803 0.108 0.000 0.846 40 Q CB -0.305 28.515 28.738 0.136 0.000 0.902 40 Q HN 0.719 nan 8.270 nan 0.000 0.421 41 W N 0.834 122.163 121.300 0.049 0.000 2.338 41 W HA -0.240 4.419 4.660 -0.000 0.000 0.304 41 W C 1.996 178.547 176.519 0.053 0.000 1.212 41 W CA 1.581 58.989 57.345 0.106 0.000 1.264 41 W CB -0.173 29.449 29.460 0.269 0.000 1.142 41 W HN 0.204 nan 8.180 nan 0.000 0.512 42 A N 1.132 123.967 122.820 0.026 0.000 1.883 42 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 42 A C 2.169 179.671 177.584 -0.136 0.000 1.186 42 A CA 2.940 54.928 52.037 -0.082 0.000 0.624 42 A CB -1.417 17.568 19.000 -0.024 0.000 0.822 42 A HN 0.354 nan 8.150 nan 0.000 0.444 43 A N -0.947 121.823 122.820 -0.084 0.000 1.902 43 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 43 A C 2.151 179.659 177.584 -0.126 0.000 1.181 43 A CA 1.772 53.761 52.037 -0.080 0.000 0.623 43 A CB -0.559 18.419 19.000 -0.038 0.000 0.818 43 A HN 0.532 nan 8.150 nan 0.000 0.443 44 L N -0.337 120.780 121.223 -0.177 0.000 2.027 44 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 44 L C 2.504 179.172 176.870 -0.337 0.000 1.074 44 L CA 1.636 56.339 54.840 -0.229 0.000 0.745 44 L CB -0.424 41.488 42.059 -0.245 0.000 0.898 44 L HN 0.177 nan 8.230 nan 0.000 0.433 45 V N -0.358 119.240 119.914 -0.528 0.000 2.332 45 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 45 V C 2.756 178.709 176.094 -0.235 0.000 1.055 45 V CA 2.055 64.081 62.300 -0.458 0.000 1.038 45 V CB -0.728 30.793 31.823 -0.504 0.000 0.651 45 V HN 0.441 nan 8.190 nan 0.000 0.450 46 R N 0.156 120.546 120.500 -0.182 0.000 2.075 46 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 46 R C 2.077 178.321 176.300 -0.093 0.000 1.126 46 R CA 1.546 57.578 56.100 -0.112 0.000 0.963 46 R CB -0.761 29.487 30.300 -0.086 0.000 0.858 46 R HN 0.492 nan 8.270 nan 0.000 0.435 47 L N -0.698 120.467 121.223 -0.097 0.000 2.079 47 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 47 L C 2.315 179.141 176.870 -0.073 0.000 1.081 47 L CA 1.496 56.291 54.840 -0.074 0.000 0.752 47 L CB -0.794 41.224 42.059 -0.068 0.000 0.896 47 L HN 0.458 nan 8.230 nan 0.000 0.433 48 G N -0.622 108.119 108.800 -0.098 0.000 2.443 48 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 48 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 48 G C 1.452 176.314 174.900 -0.063 0.000 1.131 48 G CA 0.435 45.485 45.100 -0.083 0.000 0.775 48 G HN 0.431 nan 8.290 nan 0.000 0.547 49 E N -0.398 119.761 120.200 -0.067 0.000 2.190 49 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 49 E C 2.594 179.171 176.600 -0.038 0.000 0.978 49 E CA 1.279 57.650 56.400 -0.049 0.000 0.839 49 E CB 0.144 29.813 29.700 -0.051 0.000 0.787 49 E HN 0.559 nan 8.360 nan 0.000 0.473 50 T N -2.589 111.941 114.554 -0.040 0.000 3.001 50 T HA 0.371 4.721 4.350 -0.000 0.000 0.251 50 T C 1.118 175.802 174.700 -0.027 0.000 1.040 50 T CA 0.180 62.261 62.100 -0.031 0.000 0.985 50 T CB 0.579 69.428 68.868 -0.032 0.000 1.011 50 T HN 0.245 nan 8.240 nan 0.000 0.509 51 G N 2.486 111.268 108.800 -0.030 0.000 2.601 51 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.252 51 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.252 51 G C -2.737 172.149 174.900 -0.024 0.000 1.294 51 G CA -0.601 44.484 45.100 -0.025 0.000 0.912 51 G HN 0.525 nan 8.290 nan 0.000 0.574 52 P HA 0.428 nan 4.420 nan 0.000 0.265 52 P C -0.140 177.150 177.300 -0.017 0.000 1.193 52 P CA 0.201 63.291 63.100 -0.017 0.000 0.765 52 P CB 0.994 32.686 31.700 -0.013 0.000 0.823 53 C N 5.124 124.414 119.300 -0.017 0.000 2.891 53 C HA 0.494 4.954 4.460 -0.000 0.000 0.342 53 C C -2.723 172.258 174.990 -0.015 0.000 1.126 53 C CA -2.062 56.945 59.018 -0.017 0.000 1.322 53 C CB 1.581 29.307 27.740 -0.022 0.000 1.763 53 C HN 0.451 nan 8.230 nan 0.000 0.491 54 P HA 0.103 nan 4.420 nan 0.000 0.268 54 P C 0.317 177.609 177.300 -0.012 0.000 1.205 54 P CA 0.529 63.622 63.100 -0.011 0.000 0.771 54 P CB 0.468 32.162 31.700 -0.010 0.000 0.858 55 Q N 2.695 122.488 119.800 -0.011 0.000 2.135 55 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 55 Q C 1.155 177.148 176.000 -0.012 0.000 0.981 55 Q CA 1.872 57.668 55.803 -0.011 0.000 0.856 55 Q CB -0.163 28.570 28.738 -0.008 0.000 0.902 55 Q HN 0.368 nan 8.270 nan 0.000 0.425 56 N N -0.044 118.649 118.700 -0.010 0.000 2.216 56 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 56 N C 1.541 177.044 175.510 -0.012 0.000 1.017 56 N CA 1.137 54.181 53.050 -0.010 0.000 0.861 56 N CB -0.271 38.211 38.487 -0.008 0.000 0.986 56 N HN 0.213 nan 8.380 nan 0.000 0.428 57 Q N 0.693 120.486 119.800 -0.013 0.000 2.096 57 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 57 Q C 1.879 177.868 176.000 -0.018 0.000 0.982 57 Q CA 1.044 56.838 55.803 -0.015 0.000 0.850 57 Q CB -0.534 28.195 28.738 -0.014 0.000 0.901 57 Q HN 0.360 nan 8.270 nan 0.000 0.422 58 L N -0.312 120.899 121.223 -0.020 0.000 2.083 58 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 58 L C 1.978 178.834 176.870 -0.024 0.000 1.083 58 L CA 2.357 57.182 54.840 -0.025 0.000 0.752 58 L CB -1.117 40.927 42.059 -0.026 0.000 0.899 58 L HN 0.278 nan 8.230 nan 0.000 0.433 59 G N -0.642 108.147 108.800 -0.019 0.000 2.446 59 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 59 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 59 G C 1.764 176.653 174.900 -0.018 0.000 1.168 59 G CA 0.908 45.997 45.100 -0.017 0.000 0.771 59 G HN 0.404 nan 8.290 nan 0.000 0.551 60 R N -0.350 120.139 120.500 -0.017 0.000 2.115 60 R HA 0.154 4.494 4.340 -0.000 0.000 0.230 60 R C 2.503 178.791 176.300 -0.020 0.000 1.111 60 R CA 0.613 56.703 56.100 -0.017 0.000 0.976 60 R CB -0.308 29.983 30.300 -0.014 0.000 0.870 60 R HN 0.326 nan 8.270 nan 0.000 0.445 61 L N 0.029 121.239 121.223 -0.023 0.000 2.395 61 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 61 L C 1.343 178.194 176.870 -0.031 0.000 1.130 61 L CA 0.992 55.816 54.840 -0.026 0.000 0.826 61 L CB -0.021 42.020 42.059 -0.028 0.000 0.941 61 L HN 0.288 nan 8.230 nan 0.000 0.451 62 T N -3.270 111.266 114.554 -0.031 0.000 3.228 62 T HA 0.625 4.975 4.350 -0.000 0.000 0.278 62 T C 0.695 175.377 174.700 -0.030 0.000 1.014 62 T CA 0.116 62.195 62.100 -0.034 0.000 0.904 62 T CB 0.241 69.088 68.868 -0.037 0.000 1.110 62 T HN 0.246 nan 8.240 nan 0.000 0.541 66 A N 0.688 123.505 122.820 -0.005 0.000 1.896 66 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 66 A C 2.235 179.817 177.584 -0.003 0.000 1.206 66 A CA 3.890 55.924 52.037 -0.005 0.000 0.647 66 A CB -1.478 17.520 19.000 -0.004 0.000 0.828 66 A HN 1.127 nan 8.150 nan 0.000 0.455 67 A N -1.446 121.373 122.820 -0.002 0.000 1.877 67 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 67 A C 2.334 179.918 177.584 0.000 0.000 1.186 67 A CA 2.396 54.433 52.037 -0.000 0.000 0.620 67 A CB -1.367 17.633 19.000 0.000 0.000 0.822 67 A HN 0.500 nan 8.150 nan 0.000 0.443 68 T N 0.030 114.583 114.554 -0.001 0.000 2.708 68 T HA -0.151 4.198 4.350 -0.000 0.000 0.266 68 T C 1.822 176.521 174.700 -0.001 0.000 1.037 68 T CA 1.577 63.676 62.100 -0.001 0.000 1.146 68 T CB -0.347 68.519 68.868 -0.003 0.000 0.865 68 T HN 0.339 nan 8.240 nan 0.000 0.435 69 I N 1.312 121.879 120.570 -0.004 0.000 2.394 69 I HA -0.035 4.135 4.170 -0.000 0.000 0.251 69 I C 2.298 178.414 176.117 -0.002 0.000 1.136 69 I CA 1.270 62.567 61.300 -0.005 0.000 1.425 69 I CB -0.363 37.631 38.000 -0.009 0.000 1.079 69 I HN 0.092 nan 8.210 nan 0.000 0.425 70 K N 0.217 120.616 120.400 -0.001 0.000 2.032 70 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 70 K C 2.160 178.762 176.600 0.004 0.000 1.048 70 K CA 1.701 57.988 56.287 0.001 0.000 0.927 70 K CB -0.813 31.688 32.500 0.001 0.000 0.712 70 K HN 0.445 nan 8.250 nan 0.000 0.441 71 G N 0.945 109.748 108.800 0.005 0.000 2.514 71 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 71 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 71 G C 1.518 176.425 174.900 0.012 0.000 1.198 71 G CA 1.473 46.578 45.100 0.008 0.000 0.780 71 G HN 0.372 nan 8.290 nan 0.000 0.565 72 V N -0.543 119.377 119.914 0.011 0.000 2.548 72 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 72 V C 2.686 178.790 176.094 0.016 0.000 1.055 72 V CA 1.907 64.218 62.300 0.017 0.000 1.065 72 V CB -0.434 31.400 31.823 0.018 0.000 0.681 72 V HN 0.152 nan 8.190 nan 0.000 0.462 73 V N 0.720 120.640 119.914 0.008 0.000 2.343 73 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 73 V C 2.738 178.838 176.094 0.010 0.000 1.051 73 V CA 2.605 64.909 62.300 0.006 0.000 1.036 73 V CB -0.801 31.022 31.823 -0.000 0.000 0.654 73 V HN 0.628 nan 8.190 nan 0.000 0.451 74 E N -0.257 119.949 120.200 0.010 0.000 2.051 74 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 74 E C 2.458 179.068 176.600 0.017 0.000 0.991 74 E CA 1.325 57.732 56.400 0.012 0.000 0.799 74 E CB -0.128 29.578 29.700 0.010 0.000 0.748 74 E HN 0.456 nan 8.360 nan 0.000 0.449 75 R N 0.068 120.580 120.500 0.021 0.000 2.091 75 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 75 R C 2.161 178.481 176.300 0.033 0.000 1.136 75 R CA 0.874 56.991 56.100 0.028 0.000 0.959 75 R CB -0.360 29.960 30.300 0.034 0.000 0.856 75 R HN 0.087 nan 8.270 nan 0.000 0.437 76 L N 0.769 122.011 121.223 0.032 0.000 2.083 76 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 76 L C 1.813 178.699 176.870 0.027 0.000 1.083 76 L CA 1.843 56.704 54.840 0.035 0.000 0.752 76 L CB -0.849 41.227 42.059 0.028 0.000 0.899 76 L HN 0.181 nan 8.230 nan 0.000 0.433 77 D N -0.456 119.956 120.400 0.019 0.000 2.117 77 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 77 D C 2.242 178.552 176.300 0.017 0.000 0.982 77 D CA 1.095 55.104 54.000 0.015 0.000 0.828 77 D CB 0.081 40.888 40.800 0.011 0.000 0.967 77 D HN 0.172 nan 8.370 nan 0.000 0.464 78 K N -0.129 120.282 120.400 0.019 0.000 2.209 78 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 78 K C 1.912 178.525 176.600 0.022 0.000 1.048 78 K CA 0.832 57.131 56.287 0.019 0.000 0.940 78 K CB 0.104 32.616 32.500 0.020 0.000 0.729 78 K HN 0.084 nan 8.250 nan 0.000 0.451 79 R N -1.170 119.347 120.500 0.028 0.000 2.297 79 R HA 0.057 4.397 4.340 -0.000 0.000 0.197 79 R C 0.897 177.214 176.300 0.029 0.000 0.943 79 R CA 0.605 56.724 56.100 0.032 0.000 1.038 79 R CB 0.435 30.762 30.300 0.044 0.000 0.957 79 R HN 0.394 nan 8.270 nan 0.000 0.484 80 G N 0.976 109.790 108.800 0.024 0.000 2.132 80 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.228 80 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.228 80 G C 0.488 175.400 174.900 0.021 0.000 1.000 80 G CA -0.117 44.995 45.100 0.020 0.000 0.693 80 G HN 0.271 nan 8.290 nan 0.000 0.515 81 L N -0.718 120.519 121.223 0.024 0.000 2.556 81 L HA 0.415 4.755 4.340 -0.000 0.000 0.226 81 L C 1.266 178.143 176.870 0.011 0.000 1.089 81 L CA 0.428 55.282 54.840 0.024 0.000 0.864 81 L CB -0.013 42.069 42.059 0.038 0.000 1.067 81 L HN 0.500 nan 8.230 nan 0.000 0.477 82 I N -2.498 118.077 120.570 0.008 0.000 2.846 82 I HA 0.460 4.630 4.170 -0.000 0.000 0.307 82 I C -0.573 175.545 176.117 0.001 0.000 1.053 82 I CA -0.621 60.679 61.300 0.001 0.000 1.050 82 I CB 1.732 39.731 38.000 -0.002 0.000 1.239 82 I HN -0.013 nan 8.210 nan 0.000 0.439 83 Q N 3.142 122.941 119.800 -0.002 0.000 2.394 83 Q HA 0.687 5.027 4.340 -0.000 0.000 0.273 83 Q C -1.420 174.578 176.000 -0.003 0.000 1.089 83 Q CA -1.011 54.791 55.803 -0.001 0.000 0.812 83 Q CB 2.466 31.203 28.738 -0.001 0.000 1.353 83 Q HN 0.750 nan 8.270 nan 0.000 0.438 84 R N 0.827 121.325 120.500 -0.002 0.000 2.589 84 R HA 0.674 5.014 4.340 -0.000 0.000 0.293 84 R C -0.906 175.392 176.300 -0.003 0.000 0.963 84 R CA -0.527 55.571 56.100 -0.003 0.000 0.905 84 R CB 2.074 32.373 30.300 -0.002 0.000 1.144 84 R HN 0.937 nan 8.270 nan 0.000 0.459 85 S N 0.194 115.892 115.700 -0.004 0.000 2.550 85 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 85 S C -0.671 173.927 174.600 -0.004 0.000 1.145 85 S CA -1.116 57.082 58.200 -0.003 0.000 0.852 85 S CB 1.752 64.950 63.200 -0.004 0.000 1.119 85 S HN 0.721 nan 8.310 nan 0.000 0.465 86 A N 1.592 124.410 122.820 -0.003 0.000 2.546 86 A HA 0.332 4.652 4.320 -0.000 0.000 0.243 86 A C 0.275 177.857 177.584 -0.004 0.000 1.063 86 A CA 0.082 52.117 52.037 -0.003 0.000 0.757 86 A CB -0.331 18.668 19.000 -0.003 0.000 0.991 86 A HN 0.815 nan 8.150 nan 0.000 0.503 87 D N 3.105 123.502 120.400 -0.004 0.000 2.401 87 D HA 0.183 4.823 4.640 -0.000 0.000 0.254 87 D C -1.501 174.796 176.300 -0.004 0.000 1.192 87 D CA -1.658 52.339 54.000 -0.005 0.000 0.885 87 D CB 1.079 41.876 40.800 -0.005 0.000 1.147 87 D HN 0.175 nan 8.370 nan 0.000 0.478 88 P HA -0.064 nan 4.420 nan 0.000 0.218 88 P C 0.329 177.626 177.300 -0.004 0.000 1.149 88 P CA 0.903 64.001 63.100 -0.004 0.000 0.817 88 P CB 0.365 32.062 31.700 -0.004 0.000 0.785 89 D N -1.894 118.504 120.400 -0.004 0.000 2.367 89 D HA 0.025 4.665 4.640 -0.000 0.000 0.207 89 D C 0.144 176.441 176.300 -0.004 0.000 1.034 89 D CA 0.731 54.729 54.000 -0.004 0.000 0.861 89 D CB 0.287 41.084 40.800 -0.004 0.000 0.943 89 D HN 0.166 nan 8.370 nan 0.000 0.515 90 D N -0.388 120.010 120.400 -0.004 0.000 2.365 90 D HA 0.154 4.793 4.640 -0.000 0.000 0.235 90 D C 1.164 177.462 176.300 -0.003 0.000 1.368 90 D CA -0.523 53.475 54.000 -0.003 0.000 1.001 90 D CB 1.035 41.833 40.800 -0.004 0.000 1.364 90 D HN -0.007 nan 8.370 nan 0.000 0.577 91 G N 2.483 111.282 108.800 -0.003 0.000 2.498 91 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 91 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 91 G C 1.352 176.251 174.900 -0.002 0.000 1.119 91 G CA 0.423 45.521 45.100 -0.003 0.000 0.766 91 G HN 0.415 nan 8.290 nan 0.000 0.552 92 R N -0.099 120.399 120.500 -0.002 0.000 2.235 92 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 92 R C 1.490 177.788 176.300 -0.003 0.000 1.059 92 R CA 0.529 56.628 56.100 -0.002 0.000 0.997 92 R CB -0.057 30.242 30.300 -0.002 0.000 0.884 92 R HN 0.468 nan 8.270 nan 0.000 0.462 93 R N -0.121 120.377 120.500 -0.003 0.000 2.873 93 R HA 0.381 4.720 4.340 -0.000 0.000 0.264 93 R C -1.007 175.290 176.300 -0.004 0.000 1.026 93 R CA -0.874 55.224 56.100 -0.004 0.000 1.002 93 R CB 0.873 31.171 30.300 -0.004 0.000 1.174 93 R HN -0.174 nan 8.270 nan 0.000 0.488 94 L N 1.548 122.768 121.223 -0.004 0.000 2.331 94 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 94 L C -0.610 176.256 176.870 -0.006 0.000 1.022 94 L CA -1.126 53.711 54.840 -0.005 0.000 0.812 94 L CB 1.372 43.428 42.059 -0.004 0.000 1.257 94 L HN 0.533 nan 8.230 nan 0.000 0.435 95 L N 2.558 123.777 121.223 -0.007 0.000 2.296 95 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 95 L C -0.220 176.644 176.870 -0.009 0.000 1.023 95 L CA -0.365 54.470 54.840 -0.009 0.000 0.812 95 L CB 1.810 43.864 42.059 -0.009 0.000 1.223 95 L HN 0.192 nan 8.230 nan 0.000 0.421 96 V N 2.502 122.409 119.914 -0.011 0.000 2.509 96 V HA 0.692 4.812 4.120 -0.000 0.000 0.284 96 V C 0.251 176.335 176.094 -0.016 0.000 1.047 96 V CA -0.255 62.037 62.300 -0.012 0.000 0.952 96 V CB 1.513 33.328 31.823 -0.013 0.000 0.988 96 V HN 0.834 nan 8.190 nan 0.000 0.469 97 S N 3.449 119.140 115.700 -0.015 0.000 2.564 97 S HA 0.658 5.128 4.470 -0.000 0.000 0.274 97 S C -1.112 173.477 174.600 -0.018 0.000 1.124 97 S CA -0.592 57.597 58.200 -0.018 0.000 0.869 97 S CB 1.416 64.609 63.200 -0.013 0.000 1.105 97 S HN 0.452 nan 8.310 nan 0.000 0.472 98 L N 3.655 124.865 121.223 -0.023 0.000 2.455 98 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 98 L C 0.949 177.813 176.870 -0.010 0.000 1.174 98 L CA 0.588 55.416 54.840 -0.020 0.000 0.869 98 L CB 0.570 42.612 42.059 -0.029 0.000 1.130 98 L HN 0.806 nan 8.230 nan 0.000 0.474 99 S N 4.300 119.998 115.700 -0.004 0.000 2.632 99 S HA 0.403 4.872 4.470 -0.000 0.000 0.267 99 S C -1.727 172.875 174.600 0.003 0.000 1.276 99 S CA -1.049 57.151 58.200 0.001 0.000 0.998 99 S CB 0.780 63.983 63.200 0.005 0.000 0.953 99 S HN 0.516 nan 8.310 nan 0.000 0.547 100 P HA -0.173 nan 4.420 nan 0.000 0.218 100 P C 1.452 178.759 177.300 0.012 0.000 1.154 100 P CA 2.317 65.421 63.100 0.007 0.000 0.872 100 P CB -0.255 31.449 31.700 0.007 0.000 0.790 101 A N -0.943 121.886 122.820 0.015 0.000 2.014 101 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 101 A C 2.406 180.008 177.584 0.029 0.000 1.163 101 A CA 1.698 53.748 52.037 0.022 0.000 0.652 101 A CB -1.546 17.467 19.000 0.022 0.000 0.808 101 A HN 0.295 nan 8.150 nan 0.000 0.449 102 G N -0.164 108.649 108.800 0.022 0.000 2.394 102 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 102 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 102 G C 1.663 176.571 174.900 0.014 0.000 1.165 102 G CA 0.970 46.083 45.100 0.021 0.000 0.784 102 G HN 0.529 nan 8.290 nan 0.000 0.535 103 R N 1.128 121.631 120.500 0.005 0.000 2.096 103 R HA 0.094 4.434 4.340 -0.000 0.000 0.235 103 R C 2.596 178.908 176.300 0.020 0.000 1.127 103 R CA 1.899 57.999 56.100 0.001 0.000 0.968 103 R CB -0.664 29.635 30.300 -0.002 0.000 0.861 103 R HN 0.238 nan 8.270 nan 0.000 0.440 104 A N 0.454 123.292 122.820 0.030 0.000 1.897 104 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 104 A C 2.043 179.668 177.584 0.067 0.000 1.181 104 A CA 1.375 53.436 52.037 0.041 0.000 0.620 104 A CB -0.482 18.538 19.000 0.033 0.000 0.821 104 A HN 0.473 nan 8.150 nan 0.000 0.443 105 E N -0.659 119.590 120.200 0.080 0.000 2.085 105 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 105 E C 1.957 178.689 176.600 0.220 0.000 0.994 105 E CA 1.387 57.867 56.400 0.133 0.000 0.801 105 E CB -0.239 29.545 29.700 0.139 0.000 0.743 105 E HN 0.499 nan 8.360 nan 0.000 0.453 106 L N 1.568 122.879 121.223 0.146 0.000 1.994 106 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 106 L C 2.133 179.119 176.870 0.194 0.000 1.071 106 L CA 1.966 56.868 54.840 0.104 0.000 0.745 106 L CB -0.468 41.545 42.059 -0.078 0.000 0.892 106 L HN -0.073 nan 8.230 nan 0.000 0.431 107 E N -0.311 119.955 120.200 0.111 0.000 2.110 107 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 107 E C 2.107 178.776 176.600 0.115 0.000 0.988 107 E CA 1.305 57.764 56.400 0.098 0.000 0.804 107 E CB -0.381 29.352 29.700 0.055 0.000 0.745 107 E HN 0.603 nan 8.360 nan 0.000 0.458 108 A N -0.543 122.346 122.820 0.114 0.000 2.066 108 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 108 A C 2.129 179.762 177.584 0.081 0.000 1.157 108 A CA 1.435 53.522 52.037 0.084 0.000 0.670 108 A CB -0.399 18.639 19.000 0.063 0.000 0.804 108 A HN 0.316 nan 8.150 nan 0.000 0.453 109 G N -1.202 107.701 108.800 0.173 0.000 3.020 109 G HA2 0.233 4.193 3.960 -0.000 0.000 0.217 109 G HA3 0.233 4.193 3.960 -0.000 0.000 0.217 109 G C 1.292 176.239 174.900 0.079 0.000 1.144 109 G CA 0.169 45.300 45.100 0.052 0.000 0.760 109 G HN 0.358 nan 8.290 nan 0.000 0.548 110 L N 0.783 122.176 121.223 0.283 0.000 2.046 110 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 110 L C 3.316 180.261 176.870 0.125 0.000 1.077 110 L CA 1.255 56.272 54.840 0.294 0.000 0.747 110 L CB -0.318 41.881 42.059 0.233 0.000 0.896 110 L HN 0.287 nan 8.230 nan 0.000 0.432 111 A N 0.026 122.879 122.820 0.056 0.000 1.877 111 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 111 A C 2.538 180.098 177.584 -0.041 0.000 1.186 111 A CA 1.817 53.861 52.037 0.011 0.000 0.620 111 A CB -0.732 18.268 19.000 0.001 0.000 0.822 111 A HN 0.409 nan 8.150 nan 0.000 0.443 112 A N -0.144 122.613 122.820 -0.105 0.000 1.877 112 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 112 A C 2.533 179.974 177.584 -0.238 0.000 1.186 112 A CA 2.225 54.145 52.037 -0.196 0.000 0.620 112 A CB -1.099 17.731 19.000 -0.283 0.000 0.822 112 A HN 1.096 nan 8.150 nan 0.000 0.443 113 A N -0.370 122.292 122.820 -0.263 0.000 1.902 113 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 113 A C 2.251 179.859 177.584 0.039 0.000 1.181 113 A CA 1.619 53.556 52.037 -0.166 0.000 0.623 113 A CB -0.508 18.462 19.000 -0.050 0.000 0.818 113 A HN 0.542 nan 8.150 nan 0.000 0.443 114 R N -0.897 119.642 120.500 0.065 0.000 2.091 114 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 114 R C 2.288 178.610 176.300 0.038 0.000 1.136 114 R CA 1.686 57.831 56.100 0.075 0.000 0.959 114 R CB -0.246 30.093 30.300 0.066 0.000 0.856 114 R HN 0.652 nan 8.270 nan 0.000 0.437 115 E N 1.041 121.236 120.200 -0.010 0.000 2.077 115 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 115 E C 1.732 178.311 176.600 -0.035 0.000 0.989 115 E CA 1.205 57.588 56.400 -0.029 0.000 0.800 115 E CB -0.184 29.481 29.700 -0.058 0.000 0.746 115 E HN 0.280 nan 8.360 nan 0.000 0.452 116 I N 0.884 121.414 120.570 -0.067 0.000 2.208 116 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 116 I C 1.835 177.980 176.117 0.046 0.000 1.097 116 I CA 1.208 62.461 61.300 -0.078 0.000 1.363 116 I CB -0.366 37.533 38.000 -0.169 0.000 1.051 116 I HN 0.155 nan 8.210 nan 0.000 0.413 117 N N 0.678 119.462 118.700 0.141 0.000 2.244 117 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 117 N C 1.890 177.471 175.510 0.118 0.000 1.016 117 N CA 1.069 54.242 53.050 0.206 0.000 0.866 117 N CB -0.267 38.338 38.487 0.197 0.000 0.980 117 N HN 0.370 nan 8.380 nan 0.000 0.430 118 R N 0.817 121.358 120.500 0.068 0.000 2.075 118 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 118 R C 2.148 178.468 176.300 0.033 0.000 1.126 118 R CA 0.990 57.116 56.100 0.043 0.000 0.963 118 R CB -0.134 30.181 30.300 0.024 0.000 0.858 118 R HN 0.391 nan 8.270 nan 0.000 0.435 119 Q N 0.184 119.996 119.800 0.020 0.000 2.050 119 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 119 Q C 2.261 178.277 176.000 0.027 0.000 0.980 119 Q CA 1.565 57.372 55.803 0.006 0.000 0.840 119 Q CB -0.206 28.516 28.738 -0.026 0.000 0.898 119 Q HN 0.344 nan 8.270 nan 0.000 0.424 120 A N 0.861 123.719 122.820 0.064 0.000 1.917 120 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 120 A C 1.925 179.556 177.584 0.079 0.000 1.182 120 A CA 1.423 53.528 52.037 0.112 0.000 0.633 120 A CB -0.574 18.587 19.000 0.269 0.000 0.819 120 A HN 0.329 nan 8.150 nan 0.000 0.448 121 L N -1.183 120.080 121.223 0.068 0.000 2.592 121 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 121 L C 2.664 179.551 176.870 0.029 0.000 1.127 121 L CA 0.383 55.250 54.840 0.045 0.000 0.884 121 L CB -0.146 41.940 42.059 0.045 0.000 1.065 121 L HN 0.401 nan 8.230 nan 0.000 0.457 122 A N 1.073 123.907 122.820 0.024 0.000 1.978 122 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 122 A C -0.108 177.482 177.584 0.010 0.000 1.170 122 A CA 1.310 53.355 52.037 0.014 0.000 0.636 122 A CB -1.523 17.481 19.000 0.008 0.000 0.810 122 A HN 0.293 nan 8.150 nan 0.000 0.448 123 P HA 0.033 nan 4.420 nan 0.000 0.228 123 P C -0.297 177.008 177.300 0.007 0.000 1.151 123 P CA 0.654 63.758 63.100 0.006 0.000 0.770 123 P CB 0.034 31.737 31.700 0.006 0.000 0.786 124 L N -0.599 120.630 121.223 0.010 0.000 2.334 124 L HA 0.311 4.651 4.340 -0.000 0.000 0.276 124 L C 0.734 177.609 176.870 0.009 0.000 1.014 124 L CA -0.982 53.863 54.840 0.009 0.000 0.815 124 L CB 1.320 43.385 42.059 0.011 0.000 1.268 124 L HN -0.184 nan 8.230 nan 0.000 0.428 125 S N 2.220 117.924 115.700 0.007 0.000 2.600 125 S HA 0.281 4.751 4.470 -0.000 0.000 0.265 125 S C 1.407 176.012 174.600 0.008 0.000 1.325 125 S CA -0.518 57.686 58.200 0.007 0.000 1.002 125 S CB 0.378 63.582 63.200 0.006 0.000 0.921 125 S HN 0.529 nan 8.310 nan 0.000 0.554 126 L N 0.508 121.736 121.223 0.008 0.000 2.081 126 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 126 L C 3.107 179.982 176.870 0.008 0.000 1.080 126 L CA 1.860 56.706 54.840 0.009 0.000 0.754 126 L CB -0.592 41.472 42.059 0.009 0.000 0.893 126 L HN 0.827 nan 8.230 nan 0.000 0.433 127 Q N -0.167 119.637 119.800 0.007 0.000 2.083 127 Q HA -0.199 4.141 4.340 -0.000 0.000 0.198 127 Q C 2.110 178.114 176.000 0.006 0.000 0.969 127 Q CA 1.278 57.085 55.803 0.006 0.000 0.838 127 Q CB 0.127 28.868 28.738 0.005 0.000 0.900 127 Q HN 0.504 nan 8.270 nan 0.000 0.436 128 E N 0.086 120.289 120.200 0.006 0.000 2.110 128 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 128 E C 2.063 178.667 176.600 0.007 0.000 0.988 128 E CA 1.156 57.560 56.400 0.006 0.000 0.804 128 E CB 0.038 29.742 29.700 0.006 0.000 0.745 128 E HN 0.428 nan 8.360 nan 0.000 0.458 129 Q N 0.459 120.264 119.800 0.009 0.000 2.084 129 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 129 Q C 2.119 178.125 176.000 0.009 0.000 0.978 129 Q CA 1.060 56.869 55.803 0.011 0.000 0.844 129 Q CB -0.023 28.724 28.738 0.015 0.000 0.898 129 Q HN 0.277 nan 8.270 nan 0.000 0.426 130 E N -0.140 120.065 120.200 0.008 0.000 2.077 130 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 130 E C 1.728 178.330 176.600 0.004 0.000 0.989 130 E CA 1.470 57.874 56.400 0.006 0.000 0.800 130 E CB 0.202 29.906 29.700 0.006 0.000 0.746 130 E HN 0.316 nan 8.360 nan 0.000 0.452 131 T N 1.652 116.209 114.554 0.004 0.000 2.708 131 T HA -0.182 4.167 4.350 -0.000 0.000 0.266 131 T C 1.843 176.544 174.700 0.001 0.000 1.037 131 T CA 1.188 63.289 62.100 0.003 0.000 1.146 131 T CB -0.314 68.556 68.868 0.003 0.000 0.865 131 T HN 0.108 nan 8.240 nan 0.000 0.435 132 L N 1.117 122.341 121.223 0.002 0.000 1.994 132 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 132 L C 2.577 179.446 176.870 -0.003 0.000 1.071 132 L CA 1.783 56.623 54.840 -0.000 0.000 0.745 132 L CB -0.491 41.569 42.059 0.001 0.000 0.892 132 L HN 0.043 nan 8.230 nan 0.000 0.431 133 R N -0.740 119.759 120.500 -0.001 0.000 2.096 133 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 133 R C 2.124 178.420 176.300 -0.005 0.000 1.139 133 R CA 1.523 57.620 56.100 -0.004 0.000 0.952 133 R CB -0.837 29.464 30.300 0.001 0.000 0.854 133 R HN 0.621 nan 8.270 nan 0.000 0.436 134 G N 0.406 109.204 108.800 -0.003 0.000 2.402 134 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 134 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 134 G C 1.235 176.133 174.900 -0.004 0.000 1.162 134 G CA 0.278 45.376 45.100 -0.003 0.000 0.777 134 G HN 0.130 nan 8.290 nan 0.000 0.539 135 L N 0.239 121.460 121.223 -0.004 0.000 2.056 135 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 135 L C 2.812 179.678 176.870 -0.006 0.000 1.078 135 L CA 0.958 55.796 54.840 -0.004 0.000 0.749 135 L CB -0.615 41.442 42.059 -0.002 0.000 0.901 135 L HN 0.151 nan 8.230 nan 0.000 0.433 136 L N -1.140 120.078 121.223 -0.009 0.000 2.141 136 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 136 L C 2.437 179.298 176.870 -0.015 0.000 1.094 136 L CA 0.983 55.815 54.840 -0.014 0.000 0.763 136 L CB -0.506 41.542 42.059 -0.019 0.000 0.908 136 L HN 0.276 nan 8.230 nan 0.000 0.437 137 A N -0.211 122.601 122.820 -0.014 0.000 2.172 137 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 137 A C 2.127 179.704 177.584 -0.011 0.000 1.154 137 A CA 1.073 53.101 52.037 -0.013 0.000 0.701 137 A CB -0.396 18.597 19.000 -0.011 0.000 0.789 137 A HN 0.382 nan 8.150 nan 0.000 0.465 138 R N -1.001 119.494 120.500 -0.009 0.000 2.334 138 R HA 0.308 4.648 4.340 -0.000 0.000 0.216 138 R C -0.102 176.194 176.300 -0.007 0.000 0.905 138 R CA 0.145 56.241 56.100 -0.007 0.000 1.064 138 R CB 0.141 30.438 30.300 -0.005 0.000 1.046 138 R HN 0.410 nan 8.270 nan 0.000 0.508 139 L N 0.923 122.141 121.223 -0.009 0.000 3.100 139 L HA 0.458 4.798 4.340 -0.000 0.000 0.259 139 L C -0.310 176.553 176.870 -0.011 0.000 1.316 139 L CA -0.059 54.776 54.840 -0.008 0.000 0.992 139 L CB 0.227 42.282 42.059 -0.007 0.000 1.390 139 L HN 0.026 nan 8.230 nan 0.000 0.550 140 I N 0.000 120.563 120.570 -0.012 0.000 2.984 140 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 140 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 140 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494