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_C DATA FIRST_RESID 8 DATA SEQUENCE RLDDQIGFIL RQANQRYAAL FANGIGNGLT PTQWAALVRL GETGPCPQNQ DATA SEQUENCE LGRLTAXDAA TIKGVVERLD KRGLIQRSAD PDDGRRLLVS LSPAGRAELE DATA SEQUENCE XGLAAAREIN 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 0.000 176.292 176.300 -0.014 0.000 0.893 8 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 9 L N 0.519 121.702 121.223 -0.066 0.000 2.081 9 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 9 L C 1.509 178.368 176.870 -0.019 0.000 1.080 9 L CA 3.274 58.032 54.840 -0.136 0.000 0.754 9 L CB -0.291 41.564 42.059 -0.341 0.000 0.893 9 L HN 0.940 nan 8.230 nan 0.000 0.433 10 D N -0.732 119.708 120.400 0.067 0.000 2.311 10 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 10 D C 1.284 177.721 176.300 0.229 0.000 0.972 10 D CA 1.297 55.466 54.000 0.283 0.000 0.887 10 D CB -0.181 40.731 40.800 0.188 0.000 0.915 10 D HN 0.474 nan 8.370 nan 0.000 0.497 11 D N -0.111 120.369 120.400 0.133 0.000 2.360 11 D HA 0.012 4.652 4.640 -0.000 0.000 0.210 11 D C 0.337 176.691 176.300 0.091 0.000 1.047 11 D CA 0.121 54.176 54.000 0.092 0.000 0.854 11 D CB 0.162 40.994 40.800 0.054 0.000 0.936 11 D HN 0.288 nan 8.370 nan 0.000 0.514 12 Q N 0.773 120.643 119.800 0.116 0.000 2.304 12 Q HA 0.100 4.440 4.340 -0.000 0.000 0.260 12 Q C 1.081 177.155 176.000 0.124 0.000 0.965 12 Q CA -0.348 55.516 55.803 0.101 0.000 0.898 12 Q CB 1.921 30.708 28.738 0.081 0.000 1.196 12 Q HN 0.012 nan 8.270 nan 0.000 0.402 13 I N 3.079 123.695 120.570 0.077 0.000 2.226 13 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 13 I C 1.767 177.922 176.117 0.064 0.000 1.100 13 I CA 1.947 63.281 61.300 0.057 0.000 1.374 13 I CB -0.546 37.474 38.000 0.033 0.000 1.057 13 I HN 0.845 nan 8.210 nan 0.000 0.413 14 G N -0.389 108.460 108.800 0.081 0.000 2.422 14 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 14 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 14 G C 1.661 176.642 174.900 0.134 0.000 1.146 14 G CA 0.908 46.059 45.100 0.086 0.000 0.769 14 G HN 0.434 nan 8.290 nan 0.000 0.547 15 F N 1.441 121.394 119.950 0.004 0.000 2.113 15 F HA 0.097 4.624 4.527 0.000 0.000 0.297 15 F C 2.484 178.289 175.800 0.007 0.000 1.103 15 F CA 0.716 58.719 58.000 0.005 0.000 1.248 15 F CB -0.341 38.662 39.000 0.005 0.000 0.999 15 F HN 0.098 nan 8.300 nan 0.000 0.475 16 I N -0.120 120.414 120.570 -0.059 0.000 2.226 16 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 16 I C 2.397 178.438 176.117 -0.127 0.000 1.100 16 I CA 1.194 62.400 61.300 -0.157 0.000 1.374 16 I CB -0.581 37.396 38.000 -0.040 0.000 1.057 16 I HN 0.156 nan 8.210 nan 0.000 0.413 17 L N 0.208 121.397 121.223 -0.056 0.000 2.083 17 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 17 L C 2.780 179.616 176.870 -0.057 0.000 1.083 17 L CA 1.333 56.147 54.840 -0.044 0.000 0.752 17 L CB -0.512 41.537 42.059 -0.015 0.000 0.899 17 L HN 0.219 nan 8.230 nan 0.000 0.433 18 R N -0.093 120.370 120.500 -0.062 0.000 2.075 18 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 18 R C 2.306 178.544 176.300 -0.102 0.000 1.126 18 R CA 1.379 57.447 56.100 -0.053 0.000 0.963 18 R CB -0.087 30.212 30.300 -0.002 0.000 0.858 18 R HN 0.400 nan 8.270 nan 0.000 0.435 19 Q N -0.251 119.415 119.800 -0.223 0.000 2.096 19 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 19 Q C 2.162 178.094 176.000 -0.113 0.000 0.982 19 Q CA 1.719 57.384 55.803 -0.230 0.000 0.850 19 Q CB -0.146 28.351 28.738 -0.401 0.000 0.901 19 Q HN 0.460 nan 8.270 nan 0.000 0.422 20 A N 1.314 124.078 122.820 -0.093 0.000 1.902 20 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 20 A C 1.830 179.424 177.584 0.017 0.000 1.181 20 A CA 1.615 53.633 52.037 -0.032 0.000 0.623 20 A CB -0.814 18.165 19.000 -0.035 0.000 0.818 20 A HN 0.418 nan 8.150 nan 0.000 0.443 21 N N -0.884 117.816 118.700 -0.000 0.000 2.084 21 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 21 N C 2.060 177.613 175.510 0.073 0.000 1.030 21 N CA 1.654 54.725 53.050 0.034 0.000 0.849 21 N CB -0.128 38.359 38.487 0.000 0.000 1.012 21 N HN 0.652 nan 8.380 nan 0.000 0.423 22 Q N 0.314 120.129 119.800 0.026 0.000 2.050 22 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 22 Q C 2.173 178.193 176.000 0.034 0.000 0.980 22 Q CA 1.336 57.154 55.803 0.025 0.000 0.840 22 Q CB -0.119 28.617 28.738 -0.004 0.000 0.898 22 Q HN 0.203 nan 8.270 nan 0.000 0.424 23 R N 0.293 120.808 120.500 0.026 0.000 2.096 23 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 23 R C 1.937 178.270 176.300 0.055 0.000 1.139 23 R CA 1.824 57.940 56.100 0.028 0.000 0.952 23 R CB -0.960 29.351 30.300 0.017 0.000 0.854 23 R HN 0.401 nan 8.270 nan 0.000 0.436 24 Y N 0.148 120.449 120.300 0.001 0.000 2.181 24 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 24 Y C 2.068 178.003 175.900 0.059 0.000 1.146 24 Y CA 1.857 59.973 58.100 0.027 0.000 1.164 24 Y CB -0.566 37.902 38.460 0.014 0.000 0.982 24 Y HN 0.205 nan 8.280 nan 0.000 0.515 25 A N 0.431 123.320 122.820 0.115 0.000 1.972 25 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 25 A C 2.362 179.949 177.584 0.004 0.000 1.169 25 A CA 1.754 53.826 52.037 0.058 0.000 0.635 25 A CB -1.379 17.666 19.000 0.076 0.000 0.810 25 A HN 0.611 nan 8.150 nan 0.000 0.446 26 A N -0.419 122.390 122.820 -0.018 0.000 1.929 26 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 26 A C 2.131 179.671 177.584 -0.073 0.000 1.176 26 A CA 1.304 53.322 52.037 -0.031 0.000 0.628 26 A CB -0.467 18.519 19.000 -0.023 0.000 0.816 26 A HN 0.458 nan 8.150 nan 0.000 0.444 27 L N -2.293 118.854 121.223 -0.128 0.000 2.109 27 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 27 L C 2.441 179.170 176.870 -0.234 0.000 1.086 27 L CA 1.211 55.944 54.840 -0.179 0.000 0.760 27 L CB -0.465 41.472 42.059 -0.203 0.000 0.910 27 L HN 0.489 nan 8.230 nan 0.000 0.437 28 F N 0.950 120.636 119.950 -0.440 0.000 2.075 28 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 28 F C 2.500 178.157 175.800 -0.239 0.000 1.113 28 F CA 1.484 59.240 58.000 -0.408 0.000 1.218 28 F CB -0.187 38.552 39.000 -0.435 0.000 0.984 28 F HN -0.014 nan 8.300 nan 0.000 0.472 29 A N -0.369 122.464 122.820 0.021 0.000 2.070 29 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 29 A C 1.834 179.350 177.584 -0.113 0.000 1.159 29 A CA 1.902 53.930 52.037 -0.014 0.000 0.656 29 A CB -1.021 17.999 19.000 0.034 0.000 0.800 29 A HN 0.566 nan 8.150 nan 0.000 0.453 30 N N -0.840 117.775 118.700 -0.142 0.000 2.395 30 N HA 0.058 4.798 4.740 -0.000 0.000 0.175 30 N C 1.377 176.774 175.510 -0.189 0.000 1.029 30 N CA 1.479 54.446 53.050 -0.138 0.000 0.897 30 N CB -0.103 38.317 38.487 -0.112 0.000 0.991 30 N HN 0.245 nan 8.380 nan 0.000 0.441 31 G N -1.088 107.540 108.800 -0.286 0.000 3.079 31 G HA2 0.086 4.046 3.960 -0.000 0.000 0.233 31 G HA3 0.086 4.046 3.960 -0.000 0.000 0.233 31 G C 1.034 175.668 174.900 -0.444 0.000 1.062 31 G CA -0.156 44.753 45.100 -0.319 0.000 0.809 31 G HN 0.232 nan 8.290 nan 0.000 0.535 32 I N 1.411 121.607 120.570 -0.622 0.000 2.500 32 I HA 0.194 4.364 4.170 -0.000 0.000 0.252 32 I C 2.287 178.155 176.117 -0.415 0.000 1.142 32 I CA 1.287 62.139 61.300 -0.745 0.000 1.451 32 I CB -0.091 37.189 38.000 -1.200 0.000 1.093 32 I HN 0.256 nan 8.210 nan 0.000 0.430 33 G N 1.004 109.636 108.800 -0.280 0.000 2.216 33 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.269 33 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.269 33 G C 0.699 175.531 174.900 -0.113 0.000 0.981 33 G CA 0.953 45.953 45.100 -0.167 0.000 0.658 33 G HN 0.630 nan 8.290 nan 0.000 0.539 34 N N -0.500 118.131 118.700 -0.116 0.000 2.214 34 N HA 0.415 5.155 4.740 -0.000 0.000 0.214 34 N C 1.597 177.114 175.510 0.012 0.000 1.132 34 N CA 0.648 53.680 53.050 -0.031 0.000 0.856 34 N CB -0.012 38.483 38.487 0.012 0.000 1.020 34 N HN 1.402 nan 8.380 nan 0.000 0.509 35 G N -0.002 108.792 108.800 -0.009 0.000 2.189 35 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 35 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 35 G C -0.259 174.689 174.900 0.081 0.000 0.975 35 G CA 0.598 45.714 45.100 0.027 0.000 0.644 35 G HN 0.369 nan 8.290 nan 0.000 0.537 36 L N 1.817 123.117 121.223 0.128 0.000 2.350 36 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 36 L C 1.511 178.582 176.870 0.334 0.000 1.099 36 L CA -0.208 54.769 54.840 0.229 0.000 0.808 36 L CB 1.031 43.286 42.059 0.326 0.000 1.149 36 L HN 0.360 nan 8.230 nan 0.000 0.442 37 T N -0.958 113.741 114.554 0.242 0.000 2.813 37 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 37 T C -1.823 172.909 174.700 0.053 0.000 1.036 37 T CA -1.574 60.629 62.100 0.172 0.000 1.044 37 T CB 0.987 69.901 68.868 0.076 0.000 0.993 37 T HN 0.369 nan 8.240 nan 0.000 0.535 38 P HA -0.113 nan 4.420 nan 0.000 0.217 38 P C 1.657 178.862 177.300 -0.158 0.000 1.148 38 P CA 1.526 64.184 63.100 -0.737 0.000 0.828 38 P CB -0.302 31.055 31.700 -0.570 0.000 0.783 39 T N -4.446 110.075 114.554 -0.054 0.000 3.009 39 T HA -0.005 4.345 4.350 -0.000 0.000 0.258 39 T C 1.883 176.612 174.700 0.049 0.000 1.063 39 T CA 0.455 62.555 62.100 -0.000 0.000 1.139 39 T CB -0.781 68.081 68.868 -0.009 0.000 0.890 39 T HN 0.127 nan 8.240 nan 0.000 0.471 40 Q N -0.222 119.634 119.800 0.093 0.000 2.050 40 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 40 Q C 2.012 178.120 176.000 0.180 0.000 0.980 40 Q CA 1.498 57.375 55.803 0.124 0.000 0.840 40 Q CB -0.278 28.549 28.738 0.147 0.000 0.898 40 Q HN 0.697 nan 8.270 nan 0.000 0.424 41 W N 1.010 122.360 121.300 0.084 0.000 2.338 41 W HA -0.227 4.433 4.660 -0.000 0.000 0.304 41 W C 2.007 178.570 176.519 0.073 0.000 1.212 41 W CA 1.607 59.032 57.345 0.133 0.000 1.264 41 W CB -0.129 29.526 29.460 0.325 0.000 1.142 41 W HN 0.186 nan 8.180 nan 0.000 0.512 42 A N 1.061 123.904 122.820 0.037 0.000 1.883 42 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 42 A C 2.170 179.678 177.584 -0.127 0.000 1.186 42 A CA 2.832 54.826 52.037 -0.071 0.000 0.624 42 A CB -1.396 17.597 19.000 -0.010 0.000 0.822 42 A HN 0.338 nan 8.150 nan 0.000 0.444 43 A N -0.652 122.121 122.820 -0.078 0.000 1.883 43 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 43 A C 2.174 179.682 177.584 -0.128 0.000 1.186 43 A CA 1.793 53.784 52.037 -0.078 0.000 0.624 43 A CB -0.692 18.287 19.000 -0.036 0.000 0.822 43 A HN 0.565 nan 8.150 nan 0.000 0.444 44 L N -0.221 120.897 121.223 -0.175 0.000 2.012 44 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 44 L C 2.519 179.187 176.870 -0.335 0.000 1.073 44 L CA 1.875 56.571 54.840 -0.241 0.000 0.748 44 L CB -0.369 41.523 42.059 -0.278 0.000 0.891 44 L HN 0.202 nan 8.230 nan 0.000 0.431 45 V N -0.543 119.071 119.914 -0.501 0.000 2.287 45 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 45 V C 2.721 178.685 176.094 -0.216 0.000 1.053 45 V CA 2.039 64.086 62.300 -0.421 0.000 1.027 45 V CB -0.734 30.809 31.823 -0.466 0.000 0.646 45 V HN 0.452 nan 8.190 nan 0.000 0.447 46 R N 0.197 120.597 120.500 -0.167 0.000 2.081 46 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 46 R C 2.076 178.324 176.300 -0.088 0.000 1.131 46 R CA 1.626 57.665 56.100 -0.103 0.000 0.960 46 R CB -0.768 29.484 30.300 -0.079 0.000 0.856 46 R HN 0.501 nan 8.270 nan 0.000 0.436 47 L N -0.823 120.342 121.223 -0.096 0.000 2.079 47 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 47 L C 2.374 179.201 176.870 -0.072 0.000 1.081 47 L CA 1.539 56.334 54.840 -0.075 0.000 0.752 47 L CB -0.882 41.134 42.059 -0.072 0.000 0.896 47 L HN 0.478 nan 8.230 nan 0.000 0.433 48 G N -0.608 108.136 108.800 -0.094 0.000 2.450 48 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 48 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 48 G C 1.457 176.323 174.900 -0.057 0.000 1.130 48 G CA 0.654 45.708 45.100 -0.076 0.000 0.760 48 G HN 0.439 nan 8.290 nan 0.000 0.557 49 E N -0.378 119.785 120.200 -0.060 0.000 2.086 49 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 49 E C 2.847 179.426 176.600 -0.035 0.000 0.975 49 E CA 1.375 57.749 56.400 -0.043 0.000 0.813 49 E CB 0.022 29.695 29.700 -0.045 0.000 0.768 49 E HN 0.578 nan 8.360 nan 0.000 0.457 50 T N -2.205 112.327 114.554 -0.038 0.000 3.044 50 T HA 0.317 4.667 4.350 -0.000 0.000 0.255 50 T C 1.171 175.855 174.700 -0.026 0.000 1.073 50 T CA 0.292 62.374 62.100 -0.030 0.000 1.125 50 T CB 0.301 69.151 68.868 -0.031 0.000 0.908 50 T HN 0.292 nan 8.240 nan 0.000 0.480 51 G N 2.172 110.954 108.800 -0.029 0.000 2.693 51 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.226 51 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.226 51 G C -2.854 172.032 174.900 -0.024 0.000 1.354 51 G CA -0.744 44.341 45.100 -0.024 0.000 0.873 51 G HN 0.493 nan 8.290 nan 0.000 0.562 52 P HA 0.384 nan 4.420 nan 0.000 0.261 52 P C -0.054 177.236 177.300 -0.017 0.000 1.183 52 P CA 0.262 63.352 63.100 -0.017 0.000 0.761 52 P CB 0.753 32.445 31.700 -0.013 0.000 0.785 53 C N 5.842 125.132 119.300 -0.017 0.000 2.686 53 C HA 0.557 5.017 4.460 -0.000 0.000 0.318 53 C C -2.650 172.332 174.990 -0.014 0.000 1.160 53 C CA -2.395 56.612 59.018 -0.017 0.000 1.396 53 C CB 1.547 29.274 27.740 -0.022 0.000 1.924 53 C HN 0.446 nan 8.230 nan 0.000 0.471 54 P HA 0.089 nan 4.420 nan 0.000 0.267 54 P C 0.266 177.559 177.300 -0.011 0.000 1.200 54 P CA 0.501 63.595 63.100 -0.011 0.000 0.772 54 P CB 0.476 32.170 31.700 -0.009 0.000 0.855 55 Q N 2.806 122.600 119.800 -0.010 0.000 2.030 55 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 55 Q C 1.302 177.296 176.000 -0.010 0.000 0.986 55 Q CA 1.871 57.668 55.803 -0.010 0.000 0.843 55 Q CB -0.244 28.490 28.738 -0.007 0.000 0.904 55 Q HN 0.361 nan 8.270 nan 0.000 0.420 56 N N 0.183 118.878 118.700 -0.009 0.000 2.270 56 N HA -0.168 4.571 4.740 -0.000 0.000 0.181 56 N C 1.583 177.087 175.510 -0.010 0.000 1.016 56 N CA 1.164 54.209 53.050 -0.009 0.000 0.870 56 N CB -0.266 38.217 38.487 -0.007 0.000 0.979 56 N HN 0.401 nan 8.380 nan 0.000 0.431 57 Q N 0.388 120.182 119.800 -0.011 0.000 2.096 57 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 57 Q C 1.958 177.948 176.000 -0.016 0.000 0.982 57 Q CA 1.065 56.860 55.803 -0.013 0.000 0.850 57 Q CB -0.115 28.616 28.738 -0.013 0.000 0.901 57 Q HN 0.209 nan 8.270 nan 0.000 0.422 58 L N 0.215 121.428 121.223 -0.018 0.000 2.083 58 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 58 L C 2.037 178.894 176.870 -0.022 0.000 1.083 58 L CA 2.374 57.200 54.840 -0.022 0.000 0.752 58 L CB -0.912 41.133 42.059 -0.024 0.000 0.899 58 L HN 0.285 nan 8.230 nan 0.000 0.433 59 G N -0.958 107.831 108.800 -0.017 0.000 2.403 59 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 59 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 59 G C 1.683 176.573 174.900 -0.016 0.000 1.154 59 G CA 0.435 45.525 45.100 -0.016 0.000 0.784 59 G HN 0.393 nan 8.290 nan 0.000 0.538 60 R N -0.288 120.203 120.500 -0.015 0.000 2.237 60 R HA 0.152 4.492 4.340 -0.000 0.000 0.219 60 R C 2.088 178.378 176.300 -0.017 0.000 1.080 60 R CA 0.371 56.462 56.100 -0.015 0.000 0.995 60 R CB -0.207 30.086 30.300 -0.012 0.000 0.875 60 R HN 0.353 nan 8.270 nan 0.000 0.462 61 L N -0.209 121.002 121.223 -0.020 0.000 2.529 61 L HA 0.035 4.375 4.340 -0.000 0.000 0.223 61 L C 1.204 178.058 176.870 -0.027 0.000 1.113 61 L CA 0.755 55.581 54.840 -0.023 0.000 0.861 61 L CB 0.356 42.400 42.059 -0.026 0.000 1.012 61 L HN 0.166 nan 8.230 nan 0.000 0.461 62 T N -3.127 111.411 114.554 -0.027 0.000 3.339 62 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 62 T C 0.572 175.256 174.700 -0.026 0.000 1.012 62 T CA 0.124 62.206 62.100 -0.030 0.000 0.937 62 T CB 0.398 69.246 68.868 -0.033 0.000 1.164 62 T HN 0.216 nan 8.240 nan 0.000 0.509 66 A N 0.543 123.360 122.820 -0.004 0.000 1.892 66 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 66 A C 1.960 179.543 177.584 -0.002 0.000 1.188 66 A CA 3.184 55.219 52.037 -0.003 0.000 0.631 66 A CB -0.757 18.242 19.000 -0.003 0.000 0.822 66 A HN 0.606 nan 8.150 nan 0.000 0.447 67 A N -1.206 121.613 122.820 -0.001 0.000 1.898 67 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 67 A C 2.316 179.901 177.584 0.002 0.000 1.181 67 A CA 2.251 54.289 52.037 0.001 0.000 0.620 67 A CB -1.224 17.777 19.000 0.002 0.000 0.819 67 A HN 0.471 nan 8.150 nan 0.000 0.442 68 T N 0.007 114.562 114.554 0.001 0.000 2.737 68 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 68 T C 1.819 176.520 174.700 0.001 0.000 1.038 68 T CA 1.489 63.590 62.100 0.001 0.000 1.144 68 T CB -0.315 68.553 68.868 -0.001 0.000 0.866 68 T HN 0.346 nan 8.240 nan 0.000 0.434 69 I N 1.289 121.859 120.570 -0.001 0.000 2.394 69 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 69 I C 2.253 178.370 176.117 0.000 0.000 1.136 69 I CA 1.214 62.512 61.300 -0.002 0.000 1.425 69 I CB -0.368 37.628 38.000 -0.007 0.000 1.079 69 I HN 0.061 nan 8.210 nan 0.000 0.425 70 K N 0.311 120.711 120.400 0.001 0.000 2.009 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 70 K C 2.147 178.750 176.600 0.006 0.000 1.049 70 K CA 1.721 58.010 56.287 0.002 0.000 0.929 70 K CB -0.813 31.688 32.500 0.002 0.000 0.714 70 K HN 0.455 nan 8.250 nan 0.000 0.440 71 G N 0.747 109.551 108.800 0.007 0.000 2.442 71 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 71 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 71 G C 1.473 176.382 174.900 0.015 0.000 1.141 71 G CA 1.151 46.258 45.100 0.011 0.000 0.763 71 G HN 0.373 nan 8.290 nan 0.000 0.554 72 V N -0.819 119.103 119.914 0.014 0.000 2.788 72 V HA 0.017 4.137 4.120 -0.000 0.000 0.251 72 V C 2.557 178.663 176.094 0.019 0.000 1.068 72 V CA 1.544 63.856 62.300 0.021 0.000 1.090 72 V CB -0.139 31.697 31.823 0.021 0.000 0.710 72 V HN 0.124 nan 8.190 nan 0.000 0.467 73 V N 0.574 120.495 119.914 0.011 0.000 2.453 73 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 73 V C 2.669 178.770 176.094 0.011 0.000 1.048 73 V CA 2.285 64.589 62.300 0.008 0.000 1.049 73 V CB -0.649 31.175 31.823 0.001 0.000 0.672 73 V HN 0.584 nan 8.190 nan 0.000 0.457 74 E N 0.073 120.280 120.200 0.012 0.000 2.058 74 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 74 E C 2.497 179.107 176.600 0.018 0.000 0.997 74 E CA 1.467 57.874 56.400 0.013 0.000 0.801 74 E CB -0.124 29.583 29.700 0.012 0.000 0.746 74 E HN 0.502 nan 8.360 nan 0.000 0.450 75 R N -0.151 120.362 120.500 0.022 0.000 2.092 75 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 75 R C 2.219 178.539 176.300 0.034 0.000 1.119 75 R CA 0.610 56.727 56.100 0.029 0.000 0.970 75 R CB -0.166 30.155 30.300 0.035 0.000 0.864 75 R HN 0.102 nan 8.270 nan 0.000 0.440 76 L N 0.980 122.223 121.223 0.033 0.000 2.093 76 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 76 L C 1.719 178.605 176.870 0.026 0.000 1.085 76 L CA 1.819 56.680 54.840 0.035 0.000 0.755 76 L CB -0.548 41.529 42.059 0.030 0.000 0.904 76 L HN 0.093 nan 8.230 nan 0.000 0.435 77 D N -1.083 119.329 120.400 0.019 0.000 2.183 77 D HA -0.189 4.451 4.640 -0.000 0.000 0.203 77 D C 2.042 178.352 176.300 0.016 0.000 0.969 77 D CA 0.702 54.711 54.000 0.014 0.000 0.842 77 D CB 0.020 40.825 40.800 0.010 0.000 0.957 77 D HN -0.044 nan 8.370 nan 0.000 0.484 78 K N 0.150 120.561 120.400 0.018 0.000 2.574 78 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 78 K C 0.789 177.401 176.600 0.021 0.000 1.035 78 K CA 0.434 56.732 56.287 0.018 0.000 0.982 78 K CB 0.101 32.613 32.500 0.019 0.000 0.795 78 K HN 0.235 nan 8.250 nan 0.000 0.491 79 R N -1.774 118.741 120.500 0.024 0.000 2.509 79 R HA 0.113 4.453 4.340 -0.000 0.000 0.297 79 R C 0.794 177.108 176.300 0.025 0.000 0.951 79 R CA 0.465 56.581 56.100 0.027 0.000 1.103 79 R CB 0.906 31.228 30.300 0.037 0.000 1.283 79 R HN 0.186 nan 8.270 nan 0.000 0.534 80 G N 1.499 110.311 108.800 0.020 0.000 2.153 80 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 80 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 80 G C 0.659 175.570 174.900 0.018 0.000 0.994 80 G CA 0.224 45.334 45.100 0.017 0.000 0.698 80 G HN 0.272 nan 8.290 nan 0.000 0.521 81 L N -0.751 120.486 121.223 0.023 0.000 2.341 81 L HA 0.314 4.654 4.340 -0.000 0.000 0.214 81 L C 1.492 178.367 176.870 0.009 0.000 1.115 81 L CA 1.057 55.911 54.840 0.022 0.000 0.820 81 L CB -0.229 41.852 42.059 0.037 0.000 0.944 81 L HN 0.594 nan 8.230 nan 0.000 0.452 82 I N -2.927 117.648 120.570 0.007 0.000 3.042 82 I HA 0.411 4.581 4.170 -0.000 0.000 0.310 82 I C -0.670 175.447 176.117 0.001 0.000 1.117 82 I CA -0.670 60.630 61.300 -0.001 0.000 1.003 82 I CB 1.878 39.874 38.000 -0.005 0.000 1.228 82 I HN -0.033 nan 8.210 nan 0.000 0.443 83 Q N 2.796 122.594 119.800 -0.003 0.000 2.377 83 Q HA 0.654 4.994 4.340 -0.000 0.000 0.271 83 Q C -1.432 174.566 176.000 -0.003 0.000 1.077 83 Q CA -1.005 54.797 55.803 -0.002 0.000 0.820 83 Q CB 2.448 31.185 28.738 -0.002 0.000 1.347 83 Q HN 0.695 nan 8.270 nan 0.000 0.444 84 R N 1.212 121.711 120.500 -0.002 0.000 2.445 84 R HA 0.583 4.922 4.340 -0.000 0.000 0.308 84 R C -0.843 175.456 176.300 -0.002 0.000 0.961 84 R CA -0.515 55.583 56.100 -0.003 0.000 0.862 84 R CB 1.977 32.276 30.300 -0.001 0.000 1.144 84 R HN 0.943 nan 8.270 nan 0.000 0.447 85 S N 0.465 116.163 115.700 -0.003 0.000 2.541 85 S HA 0.595 5.065 4.470 -0.000 0.000 0.271 85 S C -0.535 174.063 174.600 -0.003 0.000 1.133 85 S CA -1.009 57.189 58.200 -0.003 0.000 0.876 85 S CB 1.946 65.144 63.200 -0.003 0.000 1.105 85 S HN 0.695 nan 8.310 nan 0.000 0.470 86 A N 1.882 124.700 122.820 -0.003 0.000 2.546 86 A HA 0.306 4.626 4.320 -0.000 0.000 0.243 86 A C 0.315 177.897 177.584 -0.003 0.000 1.063 86 A CA 0.025 52.060 52.037 -0.003 0.000 0.757 86 A CB -0.336 18.662 19.000 -0.002 0.000 0.991 86 A HN 0.839 nan 8.150 nan 0.000 0.503 87 D N 3.791 124.188 120.400 -0.004 0.000 2.401 87 D HA 0.098 4.738 4.640 -0.000 0.000 0.254 87 D C -1.198 175.100 176.300 -0.004 0.000 1.192 87 D CA -1.520 52.477 54.000 -0.004 0.000 0.885 87 D CB 1.012 41.809 40.800 -0.005 0.000 1.147 87 D HN 0.289 nan 8.370 nan 0.000 0.478 88 P HA -0.041 nan 4.420 nan 0.000 0.230 88 P C 0.179 177.477 177.300 -0.003 0.000 1.158 88 P CA 0.595 63.693 63.100 -0.003 0.000 0.769 88 P CB 0.577 32.275 31.700 -0.003 0.000 0.807 89 D N -0.855 119.543 120.400 -0.004 0.000 2.379 89 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 89 D C 0.012 176.310 176.300 -0.003 0.000 1.065 89 D CA 0.692 54.690 54.000 -0.004 0.000 0.848 89 D CB 0.431 41.229 40.800 -0.004 0.000 0.949 89 D HN 0.152 nan 8.370 nan 0.000 0.509 90 D N -0.864 119.534 120.400 -0.003 0.000 2.266 90 D HA 0.095 4.735 4.640 -0.000 0.000 0.218 90 D C 1.116 177.414 176.300 -0.003 0.000 1.311 90 D CA -0.386 53.612 54.000 -0.003 0.000 0.918 90 D CB 0.442 41.240 40.800 -0.003 0.000 1.530 90 D HN -0.007 nan 8.370 nan 0.000 0.514 91 G N 2.090 110.889 108.800 -0.003 0.000 2.535 91 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 91 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 91 G C 1.286 176.185 174.900 -0.002 0.000 1.122 91 G CA 0.383 45.481 45.100 -0.002 0.000 0.769 91 G HN 0.425 nan 8.290 nan 0.000 0.549 92 R N -0.302 120.197 120.500 -0.002 0.000 2.236 92 R HA 0.134 4.474 4.340 -0.000 0.000 0.208 92 R C 0.799 177.097 176.300 -0.003 0.000 1.036 92 R CA 0.133 56.232 56.100 -0.002 0.000 1.001 92 R CB 0.102 30.401 30.300 -0.002 0.000 0.896 92 R HN 0.264 nan 8.270 nan 0.000 0.464 93 R N 0.598 121.096 120.500 -0.003 0.000 2.500 93 R HA 0.340 4.680 4.340 -0.000 0.000 0.277 93 R C -0.892 175.406 176.300 -0.004 0.000 1.026 93 R CA -0.848 55.250 56.100 -0.004 0.000 1.058 93 R CB 0.966 31.263 30.300 -0.005 0.000 1.078 93 R HN -0.121 nan 8.270 nan 0.000 0.509 94 L N 2.669 123.889 121.223 -0.004 0.000 2.319 94 L HA 0.318 4.658 4.340 -0.000 0.000 0.281 94 L C -1.371 175.495 176.870 -0.006 0.000 1.005 94 L CA -0.753 54.084 54.840 -0.004 0.000 0.828 94 L CB 1.453 43.510 42.059 -0.003 0.000 1.227 94 L HN 0.363 nan 8.230 nan 0.000 0.415 95 L N 5.577 126.797 121.223 -0.006 0.000 2.331 95 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 95 L C -0.212 176.653 176.870 -0.009 0.000 1.106 95 L CA 0.087 54.922 54.840 -0.008 0.000 0.824 95 L CB 1.490 43.544 42.059 -0.008 0.000 1.142 95 L HN 0.282 nan 8.230 nan 0.000 0.443 96 V N 2.795 122.702 119.914 -0.011 0.000 2.472 96 V HA 0.761 4.881 4.120 -0.000 0.000 0.290 96 V C 0.105 176.189 176.094 -0.016 0.000 1.037 96 V CA -0.418 61.874 62.300 -0.013 0.000 0.908 96 V CB 1.650 33.465 31.823 -0.014 0.000 0.985 96 V HN 0.837 nan 8.190 nan 0.000 0.454 97 S N 3.520 119.210 115.700 -0.016 0.000 2.537 97 S HA 0.636 5.106 4.470 -0.000 0.000 0.270 97 S C -1.342 173.247 174.600 -0.018 0.000 1.142 97 S CA -0.564 57.625 58.200 -0.018 0.000 0.870 97 S CB 1.446 64.638 63.200 -0.014 0.000 1.112 97 S HN 0.473 nan 8.310 nan 0.000 0.466 98 L N 3.426 124.635 121.223 -0.024 0.000 2.453 98 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 98 L C 0.811 177.673 176.870 -0.013 0.000 1.182 98 L CA 0.847 55.673 54.840 -0.023 0.000 0.858 98 L CB 0.904 42.943 42.059 -0.033 0.000 1.120 98 L HN 0.762 nan 8.230 nan 0.000 0.474 99 S N 5.966 121.662 115.700 -0.007 0.000 2.600 99 S HA 0.178 4.648 4.470 -0.000 0.000 0.265 99 S C -1.395 173.205 174.600 -0.000 0.000 1.325 99 S CA -0.766 57.433 58.200 -0.001 0.000 1.002 99 S CB 0.438 63.641 63.200 0.005 0.000 0.921 99 S HN 0.571 nan 8.310 nan 0.000 0.554 100 P HA -0.162 nan 4.420 nan 0.000 0.216 100 P C 1.216 178.522 177.300 0.010 0.000 1.150 100 P CA 1.513 64.615 63.100 0.005 0.000 0.843 100 P CB -0.145 31.558 31.700 0.005 0.000 0.787 101 A N 0.667 123.494 122.820 0.012 0.000 1.859 101 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 101 A C 2.678 180.276 177.584 0.023 0.000 1.198 101 A CA 2.516 54.564 52.037 0.019 0.000 0.629 101 A CB -2.026 16.985 19.000 0.019 0.000 0.830 101 A HN 0.292 nan 8.150 nan 0.000 0.446 102 G N -1.115 107.695 108.800 0.017 0.000 2.442 102 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 102 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 102 G C 1.706 176.606 174.900 0.001 0.000 1.141 102 G CA 1.303 46.410 45.100 0.012 0.000 0.763 102 G HN 0.508 nan 8.290 nan 0.000 0.554 103 R N 0.634 121.133 120.500 -0.002 0.000 2.096 103 R HA 0.124 4.464 4.340 -0.000 0.000 0.235 103 R C 2.718 179.025 176.300 0.011 0.000 1.127 103 R CA 1.633 57.730 56.100 -0.006 0.000 0.968 103 R CB -0.411 29.886 30.300 -0.005 0.000 0.861 103 R HN 0.285 nan 8.270 nan 0.000 0.440 104 A N -0.416 122.418 122.820 0.023 0.000 1.935 104 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 104 A C 1.988 179.608 177.584 0.061 0.000 1.178 104 A CA 1.122 53.181 52.037 0.036 0.000 0.640 104 A CB -0.379 18.639 19.000 0.029 0.000 0.825 104 A HN 0.435 nan 8.150 nan 0.000 0.447 105 E N -0.342 119.900 120.200 0.070 0.000 2.153 105 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 105 E C 1.781 178.500 176.600 0.199 0.000 0.988 105 E CA 1.102 57.573 56.400 0.118 0.000 0.811 105 E CB -0.219 29.549 29.700 0.113 0.000 0.746 105 E HN 0.429 nan 8.360 nan 0.000 0.466 106 L N 1.333 122.625 121.223 0.116 0.000 1.970 106 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 106 L C 1.345 178.332 176.870 0.194 0.000 1.071 106 L CA 2.496 57.379 54.840 0.073 0.000 0.751 106 L CB -1.196 40.813 42.059 -0.083 0.000 0.889 106 L HN 0.229 nan 8.230 nan 0.000 0.432 110 L N 1.893 123.289 121.223 0.288 0.000 2.217 110 L HA 0.233 4.573 4.340 -0.000 0.000 0.211 110 L C 3.185 180.133 176.870 0.129 0.000 1.107 110 L CA 1.298 56.329 54.840 0.319 0.000 0.783 110 L CB -0.268 41.943 42.059 0.254 0.000 0.919 110 L HN 0.376 nan 8.230 nan 0.000 0.442 111 A N 0.399 123.253 122.820 0.056 0.000 1.902 111 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 111 A C 2.591 180.143 177.584 -0.053 0.000 1.181 111 A CA 1.695 53.736 52.037 0.007 0.000 0.623 111 A CB -0.713 18.287 19.000 -0.000 0.000 0.818 111 A HN 0.363 nan 8.150 nan 0.000 0.443 112 A N -0.076 122.672 122.820 -0.120 0.000 1.908 112 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 112 A C 2.511 179.934 177.584 -0.269 0.000 1.181 112 A CA 2.222 54.129 52.037 -0.216 0.000 0.627 112 A CB -1.050 17.769 19.000 -0.302 0.000 0.818 112 A HN 1.091 nan 8.150 nan 0.000 0.445 113 A N -0.544 122.100 122.820 -0.293 0.000 1.902 113 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 113 A C 2.263 179.845 177.584 -0.004 0.000 1.181 113 A CA 1.605 53.515 52.037 -0.212 0.000 0.623 113 A CB -0.441 18.503 19.000 -0.093 0.000 0.818 113 A HN 0.528 nan 8.150 nan 0.000 0.443 114 R N -1.080 119.435 120.500 0.026 0.000 2.148 114 R HA -0.092 4.247 4.340 -0.000 0.000 0.223 114 R C 2.167 178.476 176.300 0.015 0.000 1.088 114 R CA 1.277 57.407 56.100 0.050 0.000 0.985 114 R CB -0.080 30.254 30.300 0.056 0.000 0.880 114 R HN 0.649 nan 8.270 nan 0.000 0.451 115 E N 1.226 121.408 120.200 -0.031 0.000 2.046 115 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 115 E C 1.670 178.236 176.600 -0.058 0.000 0.982 115 E CA 1.181 57.552 56.400 -0.048 0.000 0.800 115 E CB -0.164 29.491 29.700 -0.075 0.000 0.756 115 E HN 0.216 nan 8.360 nan 0.000 0.449 116 I N 0.981 121.490 120.570 -0.102 0.000 2.118 116 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 116 I C 1.940 178.058 176.117 0.001 0.000 1.070 116 I CA 1.451 62.680 61.300 -0.119 0.000 1.327 116 I CB -0.466 37.402 38.000 -0.221 0.000 1.034 116 I HN 0.184 nan 8.210 nan 0.000 0.405 117 N N 1.024 119.784 118.700 0.100 0.000 2.120 117 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 117 N C 1.832 177.405 175.510 0.106 0.000 1.024 117 N CA 1.607 54.767 53.050 0.184 0.000 0.852 117 N CB -0.492 38.109 38.487 0.190 0.000 1.003 117 N HN 0.493 nan 8.380 nan 0.000 0.424 118 R N 0.924 121.458 120.500 0.058 0.000 2.115 118 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 118 R C 1.923 178.238 176.300 0.025 0.000 1.111 118 R CA 1.116 57.238 56.100 0.037 0.000 0.976 118 R CB -0.505 29.808 30.300 0.022 0.000 0.870 118 R HN 0.244 nan 8.270 nan 0.000 0.445 119 Q N 0.727 120.534 119.800 0.011 0.000 2.050 119 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 119 Q C 2.387 178.396 176.000 0.016 0.000 0.980 119 Q CA 1.764 57.566 55.803 -0.002 0.000 0.840 119 Q CB -0.210 28.508 28.738 -0.033 0.000 0.898 119 Q HN 0.566 nan 8.270 nan 0.000 0.424 120 A N 0.399 123.247 122.820 0.047 0.000 1.972 120 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 120 A C 1.826 179.453 177.584 0.072 0.000 1.169 120 A CA 1.153 53.243 52.037 0.087 0.000 0.635 120 A CB -0.318 18.814 19.000 0.220 0.000 0.810 120 A HN 0.308 nan 8.150 nan 0.000 0.446 121 L N -1.276 119.984 121.223 0.062 0.000 2.607 121 L HA 0.163 4.503 4.340 -0.000 0.000 0.228 121 L C 2.605 179.491 176.870 0.027 0.000 1.123 121 L CA 0.417 55.283 54.840 0.044 0.000 0.890 121 L CB -0.069 42.017 42.059 0.045 0.000 1.103 121 L HN 0.365 nan 8.230 nan 0.000 0.468 122 A N 1.150 123.983 122.820 0.022 0.000 1.986 122 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 122 A C -0.075 177.515 177.584 0.009 0.000 1.171 122 A CA 1.466 53.511 52.037 0.012 0.000 0.640 122 A CB -1.560 17.443 19.000 0.006 0.000 0.811 122 A HN 0.297 nan 8.150 nan 0.000 0.451 123 P HA 0.029 nan 4.420 nan 0.000 0.225 123 P C -0.077 177.228 177.300 0.007 0.000 1.148 123 P CA 0.664 63.768 63.100 0.007 0.000 0.779 123 P CB 0.035 31.739 31.700 0.007 0.000 0.780 124 L N -1.051 120.178 121.223 0.010 0.000 2.334 124 L HA 0.337 4.677 4.340 -0.000 0.000 0.270 124 L C 0.843 177.719 176.870 0.009 0.000 1.018 124 L CA -0.637 54.208 54.840 0.009 0.000 0.811 124 L CB 1.270 43.335 42.059 0.010 0.000 1.271 124 L HN -0.192 nan 8.230 nan 0.000 0.443 125 S N 0.519 116.223 115.700 0.008 0.000 2.655 125 S HA 0.374 4.844 4.470 -0.000 0.000 0.265 125 S C 1.154 175.759 174.600 0.009 0.000 1.240 125 S CA -0.573 57.632 58.200 0.007 0.000 0.986 125 S CB 0.382 63.586 63.200 0.006 0.000 0.985 125 S HN 0.495 nan 8.310 nan 0.000 0.562 126 L N 0.538 121.766 121.223 0.009 0.000 2.083 126 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 126 L C 2.955 179.831 176.870 0.008 0.000 1.083 126 L CA 1.391 56.237 54.840 0.009 0.000 0.752 126 L CB -0.555 41.510 42.059 0.009 0.000 0.899 126 L HN 0.753 nan 8.230 nan 0.000 0.433 127 Q N -0.560 119.245 119.800 0.007 0.000 2.230 127 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 127 Q C 1.956 177.960 176.000 0.006 0.000 0.963 127 Q CA 1.125 56.932 55.803 0.006 0.000 0.866 127 Q CB 0.062 28.803 28.738 0.005 0.000 0.931 127 Q HN 0.552 nan 8.270 nan 0.000 0.452 128 E N 0.430 120.634 120.200 0.006 0.000 2.122 128 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 128 E C 1.919 178.523 176.600 0.007 0.000 0.977 128 E CA 0.465 56.869 56.400 0.006 0.000 0.820 128 E CB 0.189 29.893 29.700 0.006 0.000 0.770 128 E HN 0.334 nan 8.360 nan 0.000 0.462 129 Q N 0.670 120.476 119.800 0.009 0.000 2.167 129 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 129 Q C 1.863 177.869 176.000 0.009 0.000 0.970 129 Q CA 0.993 56.803 55.803 0.011 0.000 0.855 129 Q CB 0.066 28.814 28.738 0.016 0.000 0.911 129 Q HN 0.287 nan 8.270 nan 0.000 0.438 130 E N -0.134 120.071 120.200 0.008 0.000 2.023 130 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 130 E C 2.037 178.640 176.600 0.004 0.000 1.003 130 E CA 1.688 58.092 56.400 0.007 0.000 0.809 130 E CB 0.014 29.718 29.700 0.006 0.000 0.755 130 E HN 0.287 nan 8.360 nan 0.000 0.449 131 T N 1.644 116.200 114.554 0.004 0.000 2.652 131 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 131 T C 1.936 176.636 174.700 0.001 0.000 1.039 131 T CA 1.209 63.310 62.100 0.002 0.000 1.153 131 T CB -0.354 68.515 68.868 0.003 0.000 0.863 131 T HN 0.072 nan 8.240 nan 0.000 0.428 132 L N 0.991 122.215 121.223 0.001 0.000 2.012 132 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 132 L C 2.603 179.470 176.870 -0.004 0.000 1.073 132 L CA 1.802 56.641 54.840 -0.001 0.000 0.748 132 L CB -0.374 41.685 42.059 0.000 0.000 0.891 132 L HN 0.060 nan 8.230 nan 0.000 0.431 133 R N -0.683 119.815 120.500 -0.003 0.000 2.103 133 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 133 R C 2.125 178.421 176.300 -0.007 0.000 1.142 133 R CA 1.517 57.614 56.100 -0.006 0.000 0.960 133 R CB -0.758 29.542 30.300 -0.000 0.000 0.858 133 R HN 0.625 nan 8.270 nan 0.000 0.439 134 G N 0.355 109.153 108.800 -0.004 0.000 2.402 134 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 134 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 134 G C 1.189 176.086 174.900 -0.005 0.000 1.162 134 G CA 0.193 45.290 45.100 -0.004 0.000 0.777 134 G HN 0.115 nan 8.290 nan 0.000 0.539 135 L N 0.400 121.620 121.223 -0.005 0.000 2.027 135 L HA 0.127 4.467 4.340 -0.000 0.000 0.206 135 L C 2.885 179.750 176.870 -0.008 0.000 1.074 135 L CA 1.015 55.852 54.840 -0.005 0.000 0.745 135 L CB -0.938 41.119 42.059 -0.004 0.000 0.898 135 L HN 0.153 nan 8.230 nan 0.000 0.433 136 L N -1.122 120.093 121.223 -0.012 0.000 2.083 136 L HA -0.220 4.119 4.340 -0.000 0.000 0.209 136 L C 2.575 179.433 176.870 -0.020 0.000 1.083 136 L CA 1.155 55.984 54.840 -0.018 0.000 0.752 136 L CB -0.578 41.466 42.059 -0.025 0.000 0.899 136 L HN 0.297 nan 8.230 nan 0.000 0.433 137 A N -0.054 122.755 122.820 -0.018 0.000 1.978 137 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 137 A C 2.225 179.801 177.584 -0.014 0.000 1.170 137 A CA 1.289 53.316 52.037 -0.017 0.000 0.636 137 A CB -0.430 18.562 19.000 -0.014 0.000 0.810 137 A HN 0.351 nan 8.150 nan 0.000 0.448 138 R N -0.421 120.072 120.500 -0.011 0.000 2.237 138 R HA 0.045 4.385 4.340 -0.000 0.000 0.219 138 R C 0.886 177.180 176.300 -0.009 0.000 1.080 138 R CA 0.734 56.828 56.100 -0.009 0.000 0.995 138 R CB -0.404 29.892 30.300 -0.006 0.000 0.875 138 R HN 0.527 nan 8.270 nan 0.000 0.462 139 L N 0.700 121.916 121.223 -0.012 0.000 2.700 139 L HA 0.255 4.595 4.340 -0.000 0.000 0.234 139 L C 0.930 177.791 176.870 -0.015 0.000 1.156 139 L CA -0.301 54.532 54.840 -0.012 0.000 0.946 139 L CB -0.000 42.052 42.059 -0.011 0.000 1.216 139 L HN 0.000 nan 8.230 nan 0.000 0.493 140 I N 0.000 120.560 120.570 -0.017 0.000 2.984 140 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 140 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 140 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494