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 2c0k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNSEEVNDIK RTWEVVAAKM TEAGVEMLKR YFKKYPHNLN HFPWFKEIPF DATA SEQUENCE DDLPENARFK THGTRILRQV DEGVKALSVD FGDKKFDDVW KKLAQTHHEK DATA SEQUENCE KVERRSYNEL KDIIIEVVCS CVKLNEKQVH AYHKFFDRAY DIAFAEMAK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.177 176.300 -0.205 0.000 1.140 1 M CA 0.000 55.159 55.300 -0.235 0.000 0.988 1 M CB 0.000 32.221 32.600 -0.632 0.000 1.302 2 N N 0.972 119.599 118.700 -0.122 0.000 2.424 2 N HA 0.449 3.496 4.740 -2.822 0.000 0.257 2 N C 0.697 176.139 175.510 -0.113 0.000 1.250 2 N CA 0.193 53.185 53.050 -0.097 0.000 0.946 2 N CB 0.799 39.255 38.487 -0.053 0.000 1.175 2 N HN 0.540 nan 8.380 nan 0.000 0.477 3 S N -1.235 114.410 115.700 -0.091 0.000 2.453 3 S HA -0.154 2.622 4.470 -2.822 0.000 0.231 3 S C 1.363 175.916 174.600 -0.078 0.000 1.005 3 S CA 0.613 58.757 58.200 -0.092 0.000 0.949 3 S CB -0.564 62.594 63.200 -0.071 0.000 0.774 3 S HN 0.718 nan 8.310 nan 0.000 0.510 4 E N 1.311 121.474 120.200 -0.061 0.000 2.106 4 E HA -0.159 2.498 4.350 -2.822 0.000 0.192 4 E C 1.926 178.491 176.600 -0.058 0.000 0.984 4 E CA 1.080 57.452 56.400 -0.047 0.000 0.806 4 E CB -0.106 29.577 29.700 -0.029 0.000 0.750 4 E HN 0.730 nan 8.360 nan 0.000 0.458 5 E N -0.231 119.924 120.200 -0.075 0.000 2.106 5 E HA -0.143 2.513 4.350 -2.822 0.000 0.192 5 E C 2.135 178.642 176.600 -0.154 0.000 0.984 5 E CA 0.992 57.333 56.400 -0.098 0.000 0.806 5 E CB 0.207 29.846 29.700 -0.100 0.000 0.750 5 E HN 0.107 nan 8.360 nan 0.000 0.458 6 V N 1.475 121.290 119.914 -0.166 0.000 2.343 6 V HA -0.277 2.149 4.120 -2.822 0.000 0.247 6 V C 2.110 178.122 176.094 -0.136 0.000 1.051 6 V CA 2.029 64.219 62.300 -0.184 0.000 1.036 6 V CB -0.644 31.073 31.823 -0.177 0.000 0.654 6 V HN 0.296 nan 8.190 nan 0.000 0.451 7 N N 0.282 118.926 118.700 -0.093 0.000 2.069 7 N HA -0.213 2.834 4.740 -2.822 0.000 0.191 7 N C 1.609 177.090 175.510 -0.048 0.000 1.031 7 N CA 1.839 54.854 53.050 -0.058 0.000 0.852 7 N CB -0.170 38.293 38.487 -0.039 0.000 1.018 7 N HN 0.437 nan 8.380 nan 0.000 0.423 8 D N 0.068 120.435 120.400 -0.056 0.000 2.097 8 D HA -0.116 2.831 4.640 -2.822 0.000 0.195 8 D C 2.031 178.306 176.300 -0.042 0.000 0.989 8 D CA 1.006 54.990 54.000 -0.027 0.000 0.827 8 D CB -0.234 40.556 40.800 -0.015 0.000 0.966 8 D HN 0.408 nan 8.370 nan 0.000 0.456 9 I N 1.039 121.495 120.570 -0.190 0.000 2.163 9 I HA -0.284 2.193 4.170 -2.822 0.000 0.243 9 I C 2.422 178.484 176.117 -0.093 0.000 1.085 9 I CA 1.239 62.327 61.300 -0.354 0.000 1.347 9 I CB -0.172 37.425 38.000 -0.670 0.000 1.044 9 I HN -0.060 nan 8.210 nan 0.000 0.408 10 K N 0.264 120.620 120.400 -0.073 0.000 2.002 10 K HA -0.160 2.467 4.320 -2.822 0.000 0.209 10 K C 2.343 179.002 176.600 0.099 0.000 1.048 10 K CA 1.177 57.482 56.287 0.030 0.000 0.930 10 K CB -0.223 32.275 32.500 -0.004 0.000 0.714 10 K HN 0.175 nan 8.250 nan 0.000 0.438 11 R N 0.428 120.963 120.500 0.057 0.000 2.132 11 R HA -0.185 2.462 4.340 -2.822 0.000 0.233 11 R C 2.607 178.966 176.300 0.099 0.000 1.125 11 R CA 2.624 58.762 56.100 0.063 0.000 0.914 11 R CB -1.062 29.263 30.300 0.040 0.000 0.845 11 R HN 0.472 nan 8.270 nan 0.000 0.431 12 T N -1.591 113.044 114.554 0.136 0.000 2.759 12 T HA -0.199 2.458 4.350 -2.822 0.000 0.269 12 T C 1.758 176.579 174.700 0.202 0.000 1.042 12 T CA 1.193 63.394 62.100 0.168 0.000 1.140 12 T CB -0.649 68.365 68.868 0.243 0.000 0.864 12 T HN 0.538 nan 8.240 nan 0.000 0.455 13 W N 2.080 123.437 121.300 0.096 0.000 2.402 13 W HA -0.065 2.900 4.660 -2.824 0.000 0.286 13 W C 1.668 178.210 176.519 0.038 0.000 1.221 13 W CA 1.032 58.428 57.345 0.084 0.000 1.257 13 W CB -0.099 29.398 29.460 0.061 0.000 1.120 13 W HN 0.240 nan 8.180 nan 0.000 0.551 14 E N 0.536 120.757 120.200 0.036 0.000 2.160 14 E HA -0.181 2.476 4.350 -2.822 0.000 0.195 14 E C 2.166 178.676 176.600 -0.149 0.000 0.991 14 E CA 1.247 57.610 56.400 -0.061 0.000 0.810 14 E CB -0.680 29.030 29.700 0.017 0.000 0.742 14 E HN 0.216 nan 8.360 nan 0.000 0.466 15 V N 0.574 120.412 119.914 -0.127 0.000 2.343 15 V HA -0.209 2.217 4.120 -2.822 0.000 0.247 15 V C 2.498 178.454 176.094 -0.230 0.000 1.051 15 V CA 1.285 63.505 62.300 -0.134 0.000 1.036 15 V CB -0.423 31.351 31.823 -0.081 0.000 0.654 15 V HN 0.081 nan 8.190 nan 0.000 0.451 16 V N 0.134 119.812 119.914 -0.392 0.000 2.453 16 V HA -0.136 2.291 4.120 -2.822 0.000 0.247 16 V C 2.555 178.315 176.094 -0.557 0.000 1.048 16 V CA 1.747 63.727 62.300 -0.533 0.000 1.049 16 V CB -0.794 30.526 31.823 -0.838 0.000 0.672 16 V HN 0.551 nan 8.190 nan 0.000 0.457 17 A N -0.224 122.202 122.820 -0.655 0.000 2.168 17 A HA 0.144 2.771 4.320 -2.822 0.000 0.215 17 A C 2.273 179.739 177.584 -0.196 0.000 1.152 17 A CA 1.267 53.062 52.037 -0.405 0.000 0.716 17 A CB -0.431 18.386 19.000 -0.306 0.000 0.794 17 A HN 0.524 nan 8.150 nan 0.000 0.465 18 A N 0.502 123.212 122.820 -0.183 0.000 2.067 18 A HA -0.025 2.602 4.320 -2.822 0.000 0.219 18 A C 1.368 178.897 177.584 -0.091 0.000 1.158 18 A CA 1.386 53.358 52.037 -0.108 0.000 0.661 18 A CB -0.223 18.721 19.000 -0.094 0.000 0.801 18 A HN 0.582 nan 8.150 nan 0.000 0.452 19 K N -1.334 118.996 120.400 -0.117 0.000 3.301 19 K HA 0.361 2.987 4.320 -2.822 0.000 0.170 19 K C 0.168 176.713 176.600 -0.091 0.000 1.061 19 K CA -0.438 55.798 56.287 -0.086 0.000 0.807 19 K CB 0.129 32.584 32.500 -0.076 0.000 0.889 19 K HN 0.056 nan 8.250 nan 0.000 0.564 20 M N 0.403 119.953 119.600 -0.083 0.000 2.106 20 M HA -0.131 2.656 4.480 -2.822 0.000 0.259 20 M C 1.272 177.546 176.300 -0.042 0.000 1.068 20 M CA 1.958 57.218 55.300 -0.067 0.000 1.100 20 M CB -0.926 31.659 32.600 -0.024 0.000 1.351 20 M HN 0.386 nan 8.290 nan 0.000 0.404 21 T N -0.383 114.155 114.554 -0.027 0.000 2.812 21 T HA -0.120 2.537 4.350 -2.822 0.000 0.264 21 T C 1.797 176.487 174.700 -0.016 0.000 1.042 21 T CA 1.196 63.289 62.100 -0.012 0.000 1.140 21 T CB -0.102 68.769 68.868 0.006 0.000 0.870 21 T HN 0.428 nan 8.240 nan 0.000 0.445 22 E N 0.759 120.946 120.200 -0.022 0.000 2.051 22 E HA -0.111 2.545 4.350 -2.822 0.000 0.192 22 E C 2.392 178.972 176.600 -0.033 0.000 0.991 22 E CA 1.020 57.408 56.400 -0.020 0.000 0.799 22 E CB -0.159 29.526 29.700 -0.025 0.000 0.748 22 E HN 0.446 nan 8.360 nan 0.000 0.449 23 A N 0.306 123.090 122.820 -0.059 0.000 1.972 23 A HA -0.075 2.552 4.320 -2.822 0.000 0.219 23 A C 2.269 179.817 177.584 -0.060 0.000 1.169 23 A CA 1.595 53.589 52.037 -0.071 0.000 0.635 23 A CB -0.718 18.212 19.000 -0.118 0.000 0.810 23 A HN 0.416 nan 8.150 nan 0.000 0.446 24 G N -1.016 107.748 108.800 -0.060 0.000 2.430 24 G HA2 0.057 2.324 3.960 -2.822 0.000 0.216 24 G HA3 0.057 2.324 3.960 -2.822 0.000 0.216 24 G C 1.379 176.200 174.900 -0.130 0.000 1.146 24 G CA 1.033 46.082 45.100 -0.084 0.000 0.793 24 G HN 0.293 nan 8.290 nan 0.000 0.537 25 V N 0.581 120.449 119.914 -0.078 0.000 2.488 25 V HA -0.061 2.366 4.120 -2.822 0.000 0.246 25 V C 2.584 178.701 176.094 0.038 0.000 1.046 25 V CA 1.936 64.218 62.300 -0.030 0.000 1.053 25 V CB 0.087 31.962 31.823 0.086 0.000 0.679 25 V HN 0.386 nan 8.190 nan 0.000 0.458 26 E N 0.390 120.597 120.200 0.011 0.000 2.077 26 E HA -0.247 2.410 4.350 -2.822 0.000 0.193 26 E C 2.146 178.744 176.600 -0.003 0.000 0.989 26 E CA 1.829 58.238 56.400 0.015 0.000 0.800 26 E CB -0.349 29.346 29.700 -0.007 0.000 0.746 26 E HN 0.519 nan 8.360 nan 0.000 0.452 27 M N -0.287 119.285 119.600 -0.048 0.000 2.066 27 M HA -0.179 2.608 4.480 -2.822 0.000 0.259 27 M C 2.020 178.259 176.300 -0.102 0.000 1.074 27 M CA 1.642 56.895 55.300 -0.079 0.000 1.114 27 M CB -0.252 32.282 32.600 -0.110 0.000 1.306 27 M HN 0.214 nan 8.290 nan 0.000 0.411 28 L N 0.062 121.176 121.223 -0.182 0.000 2.079 28 L HA -0.266 2.381 4.340 -2.822 0.000 0.210 28 L C 2.549 179.459 176.870 0.066 0.000 1.081 28 L CA 1.499 56.189 54.840 -0.250 0.000 0.752 28 L CB -0.826 40.873 42.059 -0.600 0.000 0.896 28 L HN 0.424 nan 8.230 nan 0.000 0.433 29 K N 0.281 120.818 120.400 0.229 0.000 2.001 29 K HA -0.235 2.392 4.320 -2.822 0.000 0.214 29 K C 2.267 178.949 176.600 0.135 0.000 1.050 29 K CA 1.862 58.301 56.287 0.254 0.000 0.934 29 K CB -0.039 32.567 32.500 0.176 0.000 0.718 29 K HN 0.210 nan 8.250 nan 0.000 0.443 30 R N -1.019 119.524 120.500 0.072 0.000 2.075 30 R HA -0.162 2.485 4.340 -2.822 0.000 0.232 30 R C 2.367 178.706 176.300 0.065 0.000 1.126 30 R CA 1.501 57.631 56.100 0.050 0.000 0.963 30 R CB -0.523 29.798 30.300 0.035 0.000 0.858 30 R HN 0.304 nan 8.270 nan 0.000 0.435 31 Y N 0.752 120.970 120.300 -0.138 0.000 2.128 31 Y HA -0.241 2.615 4.550 -2.824 0.000 0.284 31 Y C 1.633 177.450 175.900 -0.138 0.000 1.154 31 Y CA 1.375 59.357 58.100 -0.197 0.000 1.149 31 Y CB -0.259 37.901 38.460 -0.500 0.000 0.976 31 Y HN -0.095 nan 8.280 nan 0.000 0.505 32 F N -0.267 119.675 119.950 -0.014 0.000 2.416 32 F HA 0.076 2.914 4.527 -2.815 0.000 0.296 32 F C 2.274 178.019 175.800 -0.092 0.000 1.099 32 F CA 1.062 58.986 58.000 -0.127 0.000 1.427 32 F CB -0.814 38.157 39.000 -0.048 0.000 1.079 32 F HN -0.080 nan 8.300 nan 0.000 0.536 33 K N 1.149 121.611 120.400 0.104 0.000 2.026 33 K HA -0.185 2.441 4.320 -2.822 0.000 0.208 33 K C 2.082 178.646 176.600 -0.060 0.000 1.048 33 K CA 1.636 57.937 56.287 0.024 0.000 0.929 33 K CB -0.206 32.304 32.500 0.017 0.000 0.713 33 K HN 0.104 nan 8.250 nan 0.000 0.439 34 K N -1.621 118.696 120.400 -0.138 0.000 2.137 34 K HA -0.025 2.602 4.320 -2.822 0.000 0.202 34 K C -0.175 176.109 176.600 -0.525 0.000 1.052 34 K CA 0.788 56.847 56.287 -0.380 0.000 0.961 34 K CB 0.256 32.438 32.500 -0.531 0.000 0.741 34 K HN 0.103 nan 8.250 nan 0.000 0.452 35 Y N 0.264 120.486 120.300 -0.129 0.000 2.511 35 Y HA 0.255 3.110 4.550 -2.826 0.000 0.356 35 Y C -2.124 173.539 175.900 -0.394 0.000 1.002 35 Y CA -2.328 55.617 58.100 -0.258 0.000 1.127 35 Y CB 1.370 39.586 38.460 -0.406 0.000 1.137 35 Y HN 0.106 nan 8.280 nan 0.000 0.652 36 P HA -0.178 nan 4.420 nan 0.000 0.226 36 P C 1.209 178.519 177.300 0.016 0.000 1.153 36 P CA 1.536 64.651 63.100 0.025 0.000 0.777 36 P CB 0.068 31.795 31.700 0.045 0.000 0.794 37 H N -0.086 119.037 119.070 0.089 0.000 2.457 37 H HA 0.015 2.876 4.556 -2.825 0.000 0.294 37 H C 1.066 176.464 175.328 0.115 0.000 1.064 37 H CA 0.993 57.084 56.048 0.072 0.000 1.330 37 H CB -1.544 28.261 29.762 0.072 0.000 1.395 37 H HN 0.186 nan 8.280 nan 0.000 0.541 38 N N 0.479 119.074 118.700 -0.175 0.000 2.453 38 N HA -0.065 2.981 4.740 -2.822 0.000 0.183 38 N C 1.562 177.330 175.510 0.431 0.000 1.041 38 N CA 0.216 53.379 53.050 0.188 0.000 0.900 38 N CB 0.003 38.456 38.487 -0.057 0.000 0.961 38 N HN 0.044 nan 8.380 nan 0.000 0.443 39 L N 1.268 122.596 121.223 0.176 0.000 2.351 39 L HA -0.123 2.523 4.340 -2.822 0.000 0.220 39 L C 1.218 178.065 176.870 -0.037 0.000 1.127 39 L CA 1.429 56.215 54.840 -0.090 0.000 0.786 39 L CB -0.659 41.262 42.059 -0.229 0.000 0.914 39 L HN 0.274 nan 8.230 nan 0.000 0.443 40 N N -1.495 117.182 118.700 -0.037 0.000 2.467 40 N HA -0.055 2.992 4.740 -2.822 0.000 0.184 40 N C 1.132 176.417 175.510 -0.376 0.000 1.106 40 N CA 0.509 53.438 53.050 -0.202 0.000 0.892 40 N CB -0.031 38.331 38.487 -0.209 0.000 0.969 40 N HN 0.554 nan 8.380 nan 0.000 0.454 41 H N -1.370 117.598 119.070 -0.169 0.000 2.551 41 H HA 0.161 3.025 4.556 -2.820 0.000 0.271 41 H C -0.371 174.374 175.328 -0.972 0.000 0.984 41 H CA 0.195 55.964 56.048 -0.464 0.000 1.164 41 H CB 0.202 29.693 29.762 -0.453 0.000 1.437 41 H HN 0.071 nan 8.280 nan 0.000 0.550 42 F N 0.514 120.182 119.950 -0.470 0.000 2.769 42 F HA 0.297 3.129 4.527 -2.825 0.000 0.358 42 F C -2.068 173.059 175.800 -1.121 0.000 1.285 42 F CA -2.156 55.170 58.000 -1.123 0.000 1.199 42 F CB 1.545 40.188 39.000 -0.595 0.000 1.558 42 F HN -0.120 nan 8.300 nan 0.000 0.583 43 P HA -0.129 nan 4.420 nan 0.000 0.219 43 P C 1.413 178.544 177.300 -0.280 0.000 1.150 43 P CA 1.348 64.182 63.100 -0.443 0.000 0.814 43 P CB -0.071 31.475 31.700 -0.258 0.000 0.787 44 W N -2.221 118.998 121.300 -0.134 0.000 2.421 44 W HA -0.038 2.929 4.660 -2.822 0.000 0.270 44 W C 1.164 177.662 176.519 -0.034 0.000 1.233 44 W CA 0.331 57.588 57.345 -0.146 0.000 1.226 44 W CB -1.971 27.339 29.460 -0.250 0.000 1.121 44 W HN -0.184 nan 8.180 nan 0.000 0.579 45 F N 1.270 121.153 119.950 -0.111 0.000 2.569 45 F HA 0.161 2.994 4.527 -2.823 0.000 0.295 45 F C 2.255 177.958 175.800 -0.162 0.000 1.115 45 F CA 0.179 58.117 58.000 -0.102 0.000 1.450 45 F CB -0.936 37.939 39.000 -0.208 0.000 1.107 45 F HN -0.107 nan 8.300 nan 0.000 0.563 46 K N 0.392 120.783 120.400 -0.015 0.000 2.097 46 K HA -0.170 2.457 4.320 -2.822 0.000 0.206 46 K C 1.877 178.466 176.600 -0.018 0.000 1.049 46 K CA 1.422 57.676 56.287 -0.056 0.000 0.933 46 K CB -0.060 32.388 32.500 -0.087 0.000 0.717 46 K HN 0.324 nan 8.250 nan 0.000 0.442 47 E N 0.625 120.837 120.200 0.020 0.000 2.006 47 E HA -0.085 2.572 4.350 -2.822 0.000 0.192 47 E C 0.522 177.135 176.600 0.022 0.000 0.993 47 E CA 0.307 56.723 56.400 0.026 0.000 0.808 47 E CB -0.002 29.728 29.700 0.050 0.000 0.764 47 E HN 0.131 nan 8.360 nan 0.000 0.449 48 I N 4.304 124.903 120.570 0.048 0.000 2.996 48 I HA -0.088 2.389 4.170 -2.822 0.000 0.310 48 I C -2.009 174.089 176.117 -0.032 0.000 1.225 48 I CA -0.442 60.868 61.300 0.017 0.000 1.442 48 I CB -0.874 37.148 38.000 0.036 0.000 1.334 48 I HN 0.006 nan 8.210 nan 0.000 0.550 49 P HA 0.004 nan 4.420 nan 0.000 0.268 49 P C 1.027 178.269 177.300 -0.097 0.000 1.205 49 P CA 0.103 63.169 63.100 -0.058 0.000 0.771 49 P CB 0.186 31.860 31.700 -0.043 0.000 0.858 50 F N 1.825 121.713 119.950 -0.103 0.000 2.307 50 F HA -0.178 2.655 4.527 -2.822 0.000 0.301 50 F C 1.816 177.527 175.800 -0.149 0.000 1.076 50 F CA 1.910 59.824 58.000 -0.143 0.000 1.383 50 F CB -1.121 37.821 39.000 -0.096 0.000 1.055 50 F HN 0.332 nan 8.300 nan 0.000 0.526 51 D N 0.115 120.453 120.400 -0.103 0.000 2.149 51 D HA -0.068 2.879 4.640 -2.822 0.000 0.201 51 D C 0.657 176.899 176.300 -0.096 0.000 0.972 51 D CA 1.760 55.710 54.000 -0.083 0.000 0.835 51 D CB -0.512 40.255 40.800 -0.054 0.000 0.966 51 D HN 0.736 nan 8.370 nan 0.000 0.476 52 D N 0.056 120.394 120.400 -0.103 0.000 2.587 52 D HA 0.034 2.981 4.640 -2.822 0.000 0.233 52 D C 1.432 177.631 176.300 -0.168 0.000 1.213 52 D CA -0.213 53.725 54.000 -0.103 0.000 0.827 52 D CB 0.171 40.936 40.800 -0.059 0.000 1.006 52 D HN 0.012 nan 8.370 nan 0.000 0.490 53 L N 1.035 122.082 121.223 -0.293 0.000 2.131 53 L HA 0.133 2.780 4.340 -2.822 0.000 0.206 53 L C -0.971 175.437 176.870 -0.770 0.000 1.087 53 L CA 1.067 55.561 54.840 -0.577 0.000 0.767 53 L CB -0.815 40.774 42.059 -0.783 0.000 0.917 53 L HN -0.010 nan 8.230 nan 0.000 0.441 54 P HA -0.029 nan 4.420 nan 0.000 0.239 54 P C 0.486 177.803 177.300 0.029 0.000 1.184 54 P CA 1.503 64.529 63.100 -0.123 0.000 0.760 54 P CB -0.086 31.602 31.700 -0.021 0.000 0.884 55 E N -0.795 119.385 120.200 -0.034 0.000 2.583 55 E HA 0.056 2.713 4.350 -2.822 0.000 0.213 55 E C 0.518 177.149 176.600 0.050 0.000 0.989 55 E CA -0.430 55.986 56.400 0.026 0.000 0.991 55 E CB -0.493 nan 29.700 nan 0.000 1.040 55 E HN 0.155 nan 8.360 nan 0.000 0.481 56 N N 0.626 119.357 118.700 0.052 0.000 2.470 56 N HA 0.295 3.342 4.740 -2.822 0.000 0.268 56 N C 1.410 177.043 175.510 0.205 0.000 1.136 56 N CA 0.625 53.746 53.050 0.117 0.000 0.961 56 N CB 1.504 40.058 38.487 0.112 0.000 1.067 56 N HN 0.192 nan 8.380 nan 0.000 0.468 57 A N 4.865 127.786 122.820 0.168 0.000 1.958 57 A HA -0.195 2.432 4.320 -2.822 0.000 0.221 57 A C 2.114 179.826 177.584 0.214 0.000 1.178 57 A CA 1.416 53.548 52.037 0.159 0.000 0.642 57 A CB -0.246 18.823 19.000 0.116 0.000 0.816 57 A HN 0.847 nan 8.150 nan 0.000 0.453 58 R N -2.663 118.014 120.500 0.294 0.000 2.237 58 R HA 0.110 2.757 4.340 -2.822 0.000 0.195 58 R C 1.776 178.394 176.300 0.531 0.000 0.956 58 R CA 0.448 56.758 56.100 0.349 0.000 1.029 58 R CB -0.176 30.314 30.300 0.316 0.000 0.972 58 R HN 0.472 nan 8.270 nan 0.000 0.493 59 F N 2.034 122.185 119.950 0.335 0.000 2.075 59 F HA -0.122 2.712 4.527 -2.821 0.000 0.297 59 F C 1.934 177.817 175.800 0.138 0.000 1.113 59 F CA 1.703 59.781 58.000 0.130 0.000 1.218 59 F CB 0.024 38.943 39.000 -0.136 0.000 0.984 59 F HN -0.146 nan 8.300 nan 0.000 0.472 60 K N -0.600 119.958 120.400 0.263 0.000 2.015 60 K HA -0.216 2.411 4.320 -2.822 0.000 0.216 60 K C 2.009 178.665 176.600 0.092 0.000 1.052 60 K CA 2.382 58.748 56.287 0.132 0.000 0.937 60 K CB -0.849 31.736 32.500 0.142 0.000 0.719 60 K HN 0.233 nan 8.250 nan 0.000 0.446 61 T N -0.318 114.326 114.554 0.151 0.000 2.788 61 T HA -0.161 2.496 4.350 -2.822 0.000 0.268 61 T C 1.676 176.469 174.700 0.154 0.000 1.044 61 T CA 1.561 63.744 62.100 0.138 0.000 1.139 61 T CB -0.301 68.656 68.868 0.148 0.000 0.867 61 T HN 0.335 nan 8.240 nan 0.000 0.454 62 H N 0.672 119.818 119.070 0.127 0.000 2.357 62 H HA 0.093 2.956 4.556 -2.822 0.000 0.301 62 H C 2.351 177.715 175.328 0.060 0.000 1.082 62 H CA 1.649 57.787 56.048 0.150 0.000 1.342 62 H CB -0.748 29.189 29.762 0.290 0.000 1.389 62 H HN 0.313 nan 8.280 nan 0.000 0.511 63 G N -0.892 107.843 108.800 -0.109 0.000 2.476 63 G HA2 -0.323 1.944 3.960 -2.822 0.000 0.218 63 G HA3 -0.323 1.944 3.960 -2.822 0.000 0.218 63 G C 1.738 176.577 174.900 -0.102 0.000 1.164 63 G CA 1.562 46.554 45.100 -0.180 0.000 0.768 63 G HN 0.489 nan 8.290 nan 0.000 0.560 64 T N 0.700 115.227 114.554 -0.045 0.000 2.746 64 T HA -0.066 2.591 4.350 -2.822 0.000 0.267 64 T C 2.490 177.195 174.700 0.009 0.000 1.039 64 T CA 0.975 63.074 62.100 -0.003 0.000 1.142 64 T CB -0.117 68.763 68.868 0.020 0.000 0.866 64 T HN 0.126 nan 8.240 nan 0.000 0.444 65 R N 0.650 121.139 120.500 -0.018 0.000 2.081 65 R HA 0.039 2.686 4.340 -2.822 0.000 0.235 65 R C 2.455 178.757 176.300 0.004 0.000 1.131 65 R CA 0.998 57.098 56.100 -0.000 0.000 0.960 65 R CB -0.869 29.439 30.300 0.013 0.000 0.856 65 R HN 0.457 nan 8.270 nan 0.000 0.436 66 I N 0.764 121.291 120.570 -0.072 0.000 2.099 66 I HA -0.307 2.170 4.170 -2.822 0.000 0.239 66 I C 2.118 178.326 176.117 0.152 0.000 1.066 66 I CA 1.117 62.433 61.300 0.026 0.000 1.324 66 I CB -0.374 37.602 38.000 -0.040 0.000 1.037 66 I HN 0.048 nan 8.210 nan 0.000 0.401 67 L N 0.452 121.774 121.223 0.164 0.000 2.131 67 L HA -0.185 2.461 4.340 -2.822 0.000 0.210 67 L C 2.536 179.606 176.870 0.332 0.000 1.092 67 L CA 1.611 56.646 54.840 0.324 0.000 0.759 67 L CB -1.442 40.779 42.059 0.270 0.000 0.903 67 L HN 0.207 nan 8.230 nan 0.000 0.435 68 R N -0.388 120.228 120.500 0.193 0.000 2.120 68 R HA -0.176 2.471 4.340 -2.822 0.000 0.234 68 R C 2.303 178.670 176.300 0.113 0.000 1.123 68 R CA 1.312 57.505 56.100 0.155 0.000 0.975 68 R CB -0.178 30.177 30.300 0.092 0.000 0.866 68 R HN 0.489 nan 8.270 nan 0.000 0.446 69 Q N -0.731 119.126 119.800 0.095 0.000 2.096 69 Q HA -0.058 2.589 4.340 -2.822 0.000 0.197 69 Q C 1.786 177.765 176.000 -0.034 0.000 0.964 69 Q CA 1.332 57.133 55.803 -0.003 0.000 0.838 69 Q CB 0.192 28.940 28.738 0.017 0.000 0.906 69 Q HN 0.229 nan 8.270 nan 0.000 0.444 70 V N 1.574 121.595 119.914 0.178 0.000 2.324 70 V HA -0.289 2.138 4.120 -2.822 0.000 0.250 70 V C 1.904 177.975 176.094 -0.038 0.000 1.060 70 V CA 2.204 64.631 62.300 0.212 0.000 1.042 70 V CB -0.689 31.285 31.823 0.253 0.000 0.650 70 V HN 0.510 nan 8.190 nan 0.000 0.450 71 D N 0.005 120.478 120.400 0.122 0.000 2.123 71 D HA -0.208 2.738 4.640 -2.822 0.000 0.196 71 D C 2.184 178.507 176.300 0.039 0.000 0.992 71 D CA 1.677 55.799 54.000 0.203 0.000 0.833 71 D CB -0.101 40.929 40.800 0.383 0.000 0.954 71 D HN 0.573 nan 8.370 nan 0.000 0.455 72 E N -0.577 119.608 120.200 -0.025 0.000 2.106 72 E HA -0.073 2.584 4.350 -2.822 0.000 0.192 72 E C 2.178 178.688 176.600 -0.150 0.000 0.984 72 E CA 0.817 57.158 56.400 -0.099 0.000 0.806 72 E CB -0.241 29.358 29.700 -0.170 0.000 0.750 72 E HN 0.410 nan 8.360 nan 0.000 0.458 73 G N 1.121 109.796 108.800 -0.209 0.000 2.421 73 G HA2 -0.247 2.020 3.960 -2.822 0.000 0.216 73 G HA3 -0.247 2.020 3.960 -2.822 0.000 0.216 73 G C 1.753 176.854 174.900 0.335 0.000 1.171 73 G CA 0.693 45.762 45.100 -0.050 0.000 0.775 73 G HN 0.125 nan 8.290 nan 0.000 0.543 74 V N 0.649 120.632 119.914 0.115 0.000 2.343 74 V HA -0.166 2.261 4.120 -2.822 0.000 0.247 74 V C 2.807 178.913 176.094 0.020 0.000 1.051 74 V CA 2.262 64.513 62.300 -0.082 0.000 1.036 74 V CB -0.398 31.085 31.823 -0.567 0.000 0.654 74 V HN 0.347 nan 8.190 nan 0.000 0.451 75 K N 0.052 120.470 120.400 0.030 0.000 2.097 75 K HA -0.113 2.514 4.320 -2.822 0.000 0.206 75 K C 2.033 178.669 176.600 0.060 0.000 1.049 75 K CA 1.517 57.830 56.287 0.044 0.000 0.933 75 K CB -0.310 32.212 32.500 0.037 0.000 0.717 75 K HN 0.497 nan 8.250 nan 0.000 0.442 76 A N 0.807 123.692 122.820 0.108 0.000 2.178 76 A HA 0.039 2.666 4.320 -2.822 0.000 0.211 76 A C 0.641 178.352 177.584 0.212 0.000 1.157 76 A CA -0.134 51.992 52.037 0.149 0.000 0.780 76 A CB -0.029 19.058 19.000 0.145 0.000 0.828 76 A HN 0.140 nan 8.150 nan 0.000 0.476 77 L N 1.880 123.233 121.223 0.218 0.000 2.540 77 L HA 0.187 2.834 4.340 -2.822 0.000 0.276 77 L C 0.471 177.286 176.870 -0.090 0.000 1.212 77 L CA 1.204 56.057 54.840 0.022 0.000 0.893 77 L CB 0.192 42.253 42.059 0.004 0.000 1.138 77 L HN 0.494 nan 8.230 nan 0.000 0.491 78 S N 3.935 119.520 115.700 -0.192 0.000 2.685 78 S HA 0.483 3.259 4.470 -2.822 0.000 0.282 78 S C -0.456 173.979 174.600 -0.276 0.000 1.159 78 S CA -0.892 57.202 58.200 -0.176 0.000 0.833 78 S CB 1.412 64.560 63.200 -0.087 0.000 1.151 78 S HN 0.304 nan 8.310 nan 0.000 0.485 79 V N 2.975 122.767 119.914 -0.204 0.000 2.625 79 V HA 0.062 2.489 4.120 -2.822 0.000 0.305 79 V C 0.107 176.065 176.094 -0.227 0.000 1.055 79 V CA 1.411 63.582 62.300 -0.215 0.000 1.209 79 V CB -0.673 31.073 31.823 -0.128 0.000 0.877 79 V HN 1.062 nan 8.190 nan 0.000 0.489 80 D N 4.360 124.581 120.400 -0.298 0.000 2.882 80 D HA -0.293 2.654 4.640 -2.822 0.000 0.229 80 D C 0.432 176.710 176.300 -0.037 0.000 1.167 80 D CA 1.393 55.291 54.000 -0.169 0.000 0.759 80 D CB -1.211 39.567 40.800 -0.036 0.000 1.088 80 D HN 0.729 nan 8.370 nan 0.000 0.425 81 F N -3.030 116.793 119.950 -0.212 0.000 3.057 81 F HA -0.250 2.575 4.527 -2.838 0.000 0.287 81 F C 1.971 177.691 175.800 -0.133 0.000 0.834 81 F CA 0.526 58.353 58.000 -0.289 0.000 1.147 81 F CB -1.713 37.089 39.000 -0.330 0.000 1.245 81 F HN 0.228 nan 8.300 nan 0.000 0.509 82 G N -0.242 108.563 108.800 0.008 0.000 2.459 82 G HA2 -0.251 2.016 3.960 -2.822 0.000 0.217 82 G HA3 -0.251 2.016 3.960 -2.822 0.000 0.217 82 G C 0.513 175.442 174.900 0.049 0.000 1.183 82 G CA 0.926 46.042 45.100 0.027 0.000 0.776 82 G HN 0.420 nan 8.290 nan 0.000 0.552 83 D N 0.980 121.406 120.400 0.044 0.000 2.412 83 D HA 0.353 3.300 4.640 -2.822 0.000 0.257 83 D C 1.547 177.917 176.300 0.117 0.000 1.217 83 D CA 0.544 54.583 54.000 0.065 0.000 0.897 83 D CB 1.001 41.835 40.800 0.056 0.000 1.132 83 D HN 0.266 nan 8.370 nan 0.000 0.493 84 K N 3.190 123.643 120.400 0.088 0.000 2.555 84 K HA -0.040 2.587 4.320 -2.822 0.000 0.193 84 K C 1.954 178.603 176.600 0.082 0.000 1.032 84 K CA 1.558 57.901 56.287 0.093 0.000 1.004 84 K CB -0.972 31.561 32.500 0.055 0.000 0.804 84 K HN 0.576 nan 8.250 nan 0.000 0.496 85 K N -0.148 120.299 120.400 0.077 0.000 2.288 85 K HA 0.122 2.749 4.320 -2.822 0.000 0.201 85 K C 1.832 178.456 176.600 0.039 0.000 1.048 85 K CA 1.139 57.448 56.287 0.036 0.000 0.956 85 K CB -0.886 31.629 32.500 0.025 0.000 0.746 85 K HN 0.550 nan 8.250 nan 0.000 0.461 86 F N 2.531 122.474 119.950 -0.011 0.000 2.102 86 F HA -0.119 2.710 4.527 -2.830 0.000 0.298 86 F C 1.473 177.269 175.800 -0.007 0.000 1.105 86 F CA 2.155 60.161 58.000 0.009 0.000 1.239 86 F CB -0.083 39.003 39.000 0.143 0.000 0.991 86 F HN 0.372 nan 8.300 nan 0.000 0.474 87 D N -0.036 120.449 120.400 0.141 0.000 2.182 87 D HA -0.190 2.757 4.640 -2.822 0.000 0.201 87 D C 1.729 177.985 176.300 -0.072 0.000 0.986 87 D CA 1.570 55.608 54.000 0.064 0.000 0.847 87 D CB -0.292 40.560 40.800 0.086 0.000 0.942 87 D HN 0.325 nan 8.370 nan 0.000 0.467 88 D N -0.520 119.802 120.400 -0.129 0.000 2.249 88 D HA -0.026 2.921 4.640 -2.822 0.000 0.205 88 D C 2.149 178.288 176.300 -0.269 0.000 0.962 88 D CA 0.216 54.126 54.000 -0.149 0.000 0.860 88 D CB 0.109 40.846 40.800 -0.105 0.000 0.955 88 D HN 0.091 nan 8.370 nan 0.000 0.505 89 V N -0.015 119.597 119.914 -0.504 0.000 2.343 89 V HA -0.208 2.219 4.120 -2.822 0.000 0.247 89 V C 1.870 177.528 176.094 -0.727 0.000 1.051 89 V CA 1.427 63.261 62.300 -0.777 0.000 1.036 89 V CB -0.556 30.490 31.823 -1.295 0.000 0.654 89 V HN 0.301 nan 8.190 nan 0.000 0.451 90 W N -0.318 120.819 121.300 -0.273 0.000 2.737 90 W HA 0.123 3.104 4.660 -2.799 0.000 0.262 90 W C 2.359 178.797 176.519 -0.135 0.000 1.282 90 W CA -0.168 57.043 57.345 -0.222 0.000 1.386 90 W CB -0.133 29.139 29.460 -0.313 0.000 1.099 90 W HN 0.046 nan 8.180 nan 0.000 0.621 91 K N 1.142 121.558 120.400 0.027 0.000 2.097 91 K HA -0.176 2.451 4.320 -2.822 0.000 0.206 91 K C 1.917 178.513 176.600 -0.007 0.000 1.049 91 K CA 1.242 57.529 56.287 0.001 0.000 0.933 91 K CB -0.208 32.279 32.500 -0.022 0.000 0.717 91 K HN 0.050 nan 8.250 nan 0.000 0.442 92 K N 0.996 121.370 120.400 -0.042 0.000 2.097 92 K HA -0.158 2.469 4.320 -2.822 0.000 0.206 92 K C 2.104 178.734 176.600 0.049 0.000 1.049 92 K CA 0.848 57.121 56.287 -0.023 0.000 0.933 92 K CB -0.054 32.398 32.500 -0.080 0.000 0.717 92 K HN -0.012 nan 8.250 nan 0.000 0.442 93 L N 1.039 122.307 121.223 0.076 0.000 2.042 93 L HA -0.139 2.508 4.340 -2.822 0.000 0.210 93 L C 2.141 179.101 176.870 0.150 0.000 1.076 93 L CA 2.048 56.984 54.840 0.160 0.000 0.749 93 L CB -0.815 41.375 42.059 0.218 0.000 0.893 93 L HN 0.217 nan 8.230 nan 0.000 0.432 94 A N -0.211 122.650 122.820 0.068 0.000 1.849 94 A HA -0.313 2.314 4.320 -2.822 0.000 0.217 94 A C 2.142 179.772 177.584 0.076 0.000 1.202 94 A CA 2.288 54.337 52.037 0.020 0.000 0.629 94 A CB -0.979 18.006 19.000 -0.025 0.000 0.834 94 A HN 0.734 nan 8.150 nan 0.000 0.447 95 Q N -1.651 118.183 119.800 0.057 0.000 2.226 95 Q HA -0.146 2.501 4.340 -2.822 0.000 0.204 95 Q C 1.747 177.811 176.000 0.106 0.000 0.975 95 Q CA 1.901 57.737 55.803 0.056 0.000 0.866 95 Q CB -0.856 27.893 28.738 0.018 0.000 0.915 95 Q HN 0.482 nan 8.270 nan 0.000 0.440 96 T N 0.119 114.760 114.554 0.145 0.000 2.896 96 T HA -0.046 2.611 4.350 -2.822 0.000 0.263 96 T C 0.662 175.410 174.700 0.080 0.000 1.050 96 T CA 1.342 63.521 62.100 0.131 0.000 1.140 96 T CB -0.077 68.901 68.868 0.184 0.000 0.877 96 T HN 0.488 nan 8.240 nan 0.000 0.457 97 H N -1.078 118.048 119.070 0.094 0.000 2.622 97 H HA 0.232 3.097 4.556 -2.818 0.000 0.269 97 H C 1.699 177.056 175.328 0.048 0.000 0.977 97 H CA 0.229 56.329 56.048 0.087 0.000 1.179 97 H CB -0.004 29.844 29.762 0.143 0.000 1.458 97 H HN 0.417 nan 8.280 nan 0.000 0.531 98 H N 1.993 121.098 119.070 0.058 0.000 2.289 98 H HA -0.145 2.718 4.556 -2.823 0.000 0.296 98 H C 1.055 176.386 175.328 0.005 0.000 1.091 98 H CA 2.138 58.184 56.048 -0.004 0.000 1.274 98 H CB 0.157 29.909 29.762 -0.017 0.000 1.364 98 H HN 0.481 nan 8.280 nan 0.000 0.490 99 E N 0.512 120.572 120.200 -0.234 0.000 2.461 99 E HA 0.031 2.687 4.350 -2.822 0.000 0.196 99 E C -0.297 176.209 176.600 -0.157 0.000 1.129 99 E CA 0.287 56.521 56.400 -0.276 0.000 0.902 99 E CB 0.040 29.691 29.700 -0.082 0.000 0.963 99 E HN 0.449 nan 8.360 nan 0.000 0.503 100 K N 1.321 121.651 120.400 -0.116 0.000 2.463 100 K HA 0.241 2.868 4.320 -2.822 0.000 0.255 100 K C -0.677 175.917 176.600 -0.009 0.000 0.942 100 K CA -0.941 55.321 56.287 -0.043 0.000 0.814 100 K CB 1.435 33.917 32.500 -0.030 0.000 1.122 100 K HN -0.242 nan 8.250 nan 0.000 0.425 101 K N 2.572 122.985 120.400 0.022 0.000 2.021 101 K HA 0.055 2.682 4.320 -2.822 0.000 0.238 101 K C -0.263 176.412 176.600 0.126 0.000 1.149 101 K CA -0.064 56.258 56.287 0.058 0.000 1.105 101 K CB -0.523 32.011 32.500 0.056 0.000 1.246 101 K HN 0.472 nan 8.250 nan 0.000 0.307 102 V N -0.307 119.675 119.914 0.113 0.000 2.294 102 V HA 0.302 2.729 4.120 -2.822 0.000 0.272 102 V C 0.355 176.625 176.094 0.294 0.000 1.027 102 V CA -1.133 61.229 62.300 0.104 0.000 0.823 102 V CB 0.848 32.759 31.823 0.147 0.000 1.030 102 V HN 0.429 nan 8.190 nan 0.000 0.457 103 E N 2.748 123.079 120.200 0.218 0.000 2.417 103 E HA 0.081 2.738 4.350 -2.822 0.000 0.261 103 E C 1.353 178.165 176.600 0.354 0.000 1.000 103 E CA -0.017 56.533 56.400 0.251 0.000 0.919 103 E CB 0.795 30.599 29.700 0.172 0.000 0.955 103 E HN 0.729 nan 8.360 nan 0.000 0.455 104 R N 4.112 124.778 120.500 0.278 0.000 2.140 104 R HA -0.303 2.344 4.340 -2.822 0.000 0.250 104 R C 2.039 178.359 176.300 0.033 0.000 1.150 104 R CA 2.512 58.594 56.100 -0.030 0.000 0.966 104 R CB -0.185 29.818 30.300 -0.496 0.000 0.869 104 R HN 0.628 nan 8.270 nan 0.000 0.445 105 R N -0.057 120.470 120.500 0.045 0.000 2.083 105 R HA -0.141 2.506 4.340 -2.822 0.000 0.237 105 R C 2.150 178.476 176.300 0.043 0.000 1.137 105 R CA 2.288 58.407 56.100 0.032 0.000 0.951 105 R CB -0.597 29.728 30.300 0.042 0.000 0.851 105 R HN 0.429 nan 8.270 nan 0.000 0.434 106 S N -0.990 114.759 115.700 0.082 0.000 2.453 106 S HA -0.102 2.675 4.470 -2.822 0.000 0.231 106 S C 1.769 176.355 174.600 -0.024 0.000 1.005 106 S CA 0.462 58.694 58.200 0.052 0.000 0.949 106 S CB -0.434 62.809 63.200 0.072 0.000 0.774 106 S HN 0.521 nan 8.310 nan 0.000 0.510 107 Y N 2.643 122.879 120.300 -0.106 0.000 2.163 107 Y HA -0.018 2.835 4.550 -2.829 0.000 0.288 107 Y C 2.709 178.506 175.900 -0.171 0.000 1.136 107 Y CA 1.378 59.306 58.100 -0.287 0.000 1.147 107 Y CB -0.664 37.375 38.460 -0.702 0.000 0.987 107 Y HN 0.259 nan 8.280 nan 0.000 0.509 108 N N 0.475 119.209 118.700 0.057 0.000 2.094 108 N HA -0.205 2.842 4.740 -2.822 0.000 0.191 108 N C 1.583 177.103 175.510 0.017 0.000 1.023 108 N CA 1.775 54.886 53.050 0.101 0.000 0.857 108 N CB -0.439 38.080 38.487 0.053 0.000 1.013 108 N HN 0.521 nan 8.380 nan 0.000 0.426 109 E N 0.001 120.143 120.200 -0.098 0.000 2.150 109 E HA -0.107 2.550 4.350 -2.822 0.000 0.193 109 E C 1.832 178.386 176.600 -0.076 0.000 0.985 109 E CA 0.343 56.556 56.400 -0.311 0.000 0.814 109 E CB -0.065 29.142 29.700 -0.823 0.000 0.752 109 E HN 0.129 nan 8.360 nan 0.000 0.466 110 L N 1.615 122.774 121.223 -0.107 0.000 2.093 110 L HA -0.156 2.491 4.340 -2.822 0.000 0.208 110 L C 2.183 178.894 176.870 -0.265 0.000 1.085 110 L CA 1.751 56.352 54.840 -0.399 0.000 0.755 110 L CB -0.271 41.425 42.059 -0.606 0.000 0.904 110 L HN -0.090 nan 8.230 nan 0.000 0.435 111 K N -0.471 119.824 120.400 -0.174 0.000 2.044 111 K HA -0.294 2.333 4.320 -2.822 0.000 0.210 111 K C 1.962 178.405 176.600 -0.261 0.000 1.049 111 K CA 2.050 58.129 56.287 -0.347 0.000 0.927 111 K CB -0.407 32.016 32.500 -0.129 0.000 0.713 111 K HN 0.476 nan 8.250 nan 0.000 0.443 112 D N 0.309 120.671 120.400 -0.063 0.000 2.106 112 D HA -0.200 2.747 4.640 -2.822 0.000 0.191 112 D C 1.802 178.103 176.300 0.002 0.000 0.997 112 D CA 1.748 55.771 54.000 0.038 0.000 0.834 112 D CB -0.083 40.825 40.800 0.181 0.000 0.956 112 D HN 0.317 nan 8.370 nan 0.000 0.448 113 I N 0.418 120.997 120.570 0.015 0.000 2.202 113 I HA -0.149 2.328 4.170 -2.822 0.000 0.242 113 I C 2.473 178.537 176.117 -0.089 0.000 1.091 113 I CA 0.615 61.917 61.300 0.003 0.000 1.368 113 I CB -0.234 37.798 38.000 0.054 0.000 1.058 113 I HN 0.147 nan 8.210 nan 0.000 0.410 114 I N 0.228 120.692 120.570 -0.177 0.000 2.194 114 I HA -0.339 2.138 4.170 -2.822 0.000 0.246 114 I C 2.385 178.407 176.117 -0.157 0.000 1.093 114 I CA 1.885 63.082 61.300 -0.171 0.000 1.355 114 I CB -0.428 37.391 38.000 -0.301 0.000 1.046 114 I HN 0.208 nan 8.210 nan 0.000 0.413 115 I N 0.242 120.676 120.570 -0.226 0.000 2.546 115 I HA -0.199 2.278 4.170 -2.822 0.000 0.255 115 I C 2.386 178.411 176.117 -0.153 0.000 1.163 115 I CA 1.007 62.163 61.300 -0.240 0.000 1.457 115 I CB -0.218 37.619 38.000 -0.272 0.000 1.092 115 I HN 0.190 nan 8.210 nan 0.000 0.434 116 E N 0.120 120.266 120.200 -0.090 0.000 2.046 116 E HA -0.208 2.449 4.350 -2.822 0.000 0.190 116 E C 2.348 178.915 176.600 -0.055 0.000 0.982 116 E CA 1.393 57.764 56.400 -0.047 0.000 0.800 116 E CB -0.101 29.591 29.700 -0.012 0.000 0.756 116 E HN 0.335 nan 8.360 nan 0.000 0.449 117 V N 0.627 120.505 119.914 -0.059 0.000 2.407 117 V HA -0.202 2.225 4.120 -2.822 0.000 0.248 117 V C 2.132 178.180 176.094 -0.076 0.000 1.055 117 V CA 1.479 63.745 62.300 -0.057 0.000 1.049 117 V CB -0.114 31.678 31.823 -0.052 0.000 0.662 117 V HN 0.093 nan 8.190 nan 0.000 0.455 118 V N -0.564 119.291 119.914 -0.099 0.000 2.332 118 V HA -0.296 2.131 4.120 -2.822 0.000 0.248 118 V C 2.696 178.724 176.094 -0.110 0.000 1.055 118 V CA 2.440 64.663 62.300 -0.128 0.000 1.038 118 V CB -0.835 30.842 31.823 -0.243 0.000 0.651 118 V HN 0.818 nan 8.190 nan 0.000 0.450 119 C N 0.715 119.954 119.300 -0.101 0.000 2.432 119 C HA -0.076 2.691 4.460 -2.822 0.000 0.280 119 C C 3.118 178.085 174.990 -0.038 0.000 1.353 119 C CA 1.289 60.272 59.018 -0.059 0.000 1.766 119 C CB -1.179 26.535 27.740 -0.042 0.000 1.924 119 C HN 0.762 nan 8.230 nan 0.000 0.509 120 S N -1.785 113.889 115.700 -0.043 0.000 2.528 120 S HA -0.013 2.763 4.470 -2.822 0.000 0.219 120 S C 1.433 176.011 174.600 -0.037 0.000 0.985 120 S CA 1.052 59.233 58.200 -0.032 0.000 0.914 120 S CB -0.685 62.497 63.200 -0.029 0.000 0.776 120 S HN 0.731 nan 8.310 nan 0.000 0.526 121 C N 0.406 119.676 119.300 -0.051 0.000 2.524 121 C HA 0.552 3.319 4.460 -2.822 0.000 0.284 121 C C 1.027 175.992 174.990 -0.041 0.000 1.346 121 C CA -0.173 58.811 59.018 -0.056 0.000 1.739 121 C CB -0.336 27.352 27.740 -0.086 0.000 2.119 121 C HN 0.524 nan 8.230 nan 0.000 0.501 122 V N 0.870 120.764 119.914 -0.034 0.000 2.876 122 V HA 0.693 3.119 4.120 -2.822 0.000 0.312 122 V C -0.495 175.597 176.094 -0.003 0.000 1.085 122 V CA -0.308 61.984 62.300 -0.012 0.000 0.945 122 V CB 1.631 33.455 31.823 0.001 0.000 1.017 122 V HN 0.257 nan 8.190 nan 0.000 0.428 123 K N 6.136 126.540 120.400 0.007 0.000 2.316 123 K HA 0.679 3.306 4.320 -2.822 0.000 0.289 123 K C -0.762 175.858 176.600 0.032 0.000 1.070 123 K CA -0.145 56.151 56.287 0.015 0.000 0.928 123 K CB 0.215 32.724 32.500 0.014 0.000 1.039 123 K HN 0.740 nan 8.250 nan 0.000 0.480 124 L N 2.698 123.944 121.223 0.039 0.000 2.357 124 L HA 0.342 2.989 4.340 -2.822 0.000 0.273 124 L C 1.036 177.946 176.870 0.066 0.000 1.080 124 L CA -0.849 54.032 54.840 0.069 0.000 0.803 124 L CB 1.526 43.639 42.059 0.089 0.000 1.174 124 L HN 1.031 nan 8.230 nan 0.000 0.443 125 N N 0.612 119.357 118.700 0.074 0.000 2.418 125 N HA 0.090 3.137 4.740 -2.822 0.000 0.283 125 N C 0.700 176.262 175.510 0.087 0.000 1.267 125 N CA -0.714 52.376 53.050 0.066 0.000 0.975 125 N CB 0.604 39.122 38.487 0.052 0.000 1.167 125 N HN 0.669 nan 8.380 nan 0.000 0.581 126 E N 0.657 120.900 120.200 0.073 0.000 2.208 126 E HA -0.195 2.462 4.350 -2.822 0.000 0.193 126 E C 1.072 177.738 176.600 0.110 0.000 0.988 126 E CA 1.361 57.811 56.400 0.083 0.000 0.828 126 E CB -0.260 29.468 29.700 0.046 0.000 0.763 126 E HN 0.619 nan 8.360 nan 0.000 0.478 127 K N 0.360 120.816 120.400 0.093 0.000 2.155 127 K HA -0.062 2.565 4.320 -2.822 0.000 0.203 127 K C 2.437 179.137 176.600 0.168 0.000 1.052 127 K CA 1.370 57.726 56.287 0.116 0.000 0.948 127 K CB 0.031 32.572 32.500 0.069 0.000 0.728 127 K HN 0.178 nan 8.250 nan 0.000 0.448 128 Q N 0.073 119.968 119.800 0.159 0.000 2.123 128 Q HA -0.070 2.576 4.340 -2.822 0.000 0.199 128 Q C 2.093 178.282 176.000 0.315 0.000 0.966 128 Q CA 0.871 56.794 55.803 0.200 0.000 0.845 128 Q CB 0.109 28.965 28.738 0.195 0.000 0.907 128 Q HN 0.047 nan 8.270 nan 0.000 0.439 129 V N 0.393 120.475 119.914 0.280 0.000 2.343 129 V HA -0.293 2.134 4.120 -2.822 0.000 0.247 129 V C 2.098 178.437 176.094 0.408 0.000 1.051 129 V CA 2.241 64.728 62.300 0.312 0.000 1.036 129 V CB -0.511 31.459 31.823 0.245 0.000 0.654 129 V HN 0.426 nan 8.190 nan 0.000 0.451 130 H N 0.584 119.796 119.070 0.237 0.000 2.319 130 H HA -0.131 2.730 4.556 -2.826 0.000 0.299 130 H C 2.156 177.615 175.328 0.218 0.000 1.092 130 H CA 2.025 58.199 56.048 0.210 0.000 1.302 130 H CB -0.320 29.512 29.762 0.116 0.000 1.373 130 H HN 0.371 nan 8.280 nan 0.000 0.497 131 A N -0.479 122.446 122.820 0.175 0.000 1.902 131 A HA -0.198 2.429 4.320 -2.822 0.000 0.217 131 A C 2.193 179.811 177.584 0.055 0.000 1.181 131 A CA 1.611 53.670 52.037 0.037 0.000 0.623 131 A CB -1.166 17.817 19.000 -0.028 0.000 0.818 131 A HN 0.579 nan 8.150 nan 0.000 0.443 132 Y N -0.429 119.933 120.300 0.104 0.000 2.181 132 Y HA -0.216 2.623 4.550 -2.853 0.000 0.288 132 Y C 2.677 178.722 175.900 0.240 0.000 1.146 132 Y CA 1.833 60.016 58.100 0.138 0.000 1.164 132 Y CB -0.372 38.144 38.460 0.094 0.000 0.982 132 Y HN 0.445 nan 8.280 nan 0.000 0.515 133 H N 0.293 119.553 119.070 0.317 0.000 2.290 133 H HA -0.162 4.450 4.556 0.093 0.000 0.298 133 H C 2.060 177.464 175.328 0.127 0.000 1.087 133 H CA 1.865 58.033 56.048 0.199 0.000 1.291 133 H CB -0.042 29.772 29.762 0.087 0.000 1.369 133 H HN 0.356 nan 8.280 nan 0.000 0.492 134 K N 0.035 120.535 120.400 0.166 0.000 2.057 134 K HA -0.159 2.468 4.320 -2.822 0.000 0.207 134 K C 2.158 178.848 176.600 0.149 0.000 1.049 134 K CA 1.172 57.514 56.287 0.092 0.000 0.931 134 K CB -0.395 32.129 32.500 0.041 0.000 0.714 134 K HN 0.105 nan 8.250 nan 0.000 0.440 135 F N 1.184 121.159 119.950 0.040 0.000 2.043 135 F HA -0.285 2.534 4.527 -2.847 0.000 0.297 135 F C 1.836 177.503 175.800 -0.222 0.000 1.118 135 F CA 1.693 59.675 58.000 -0.030 0.000 1.202 135 F CB -0.351 38.513 39.000 -0.227 0.000 0.965 135 F HN -0.114 nan 8.300 nan 0.000 0.482 136 F N 0.596 120.444 119.950 -0.169 0.000 2.293 136 F HA -0.091 2.727 4.527 -2.847 0.000 0.297 136 F C 2.277 177.601 175.800 -0.793 0.000 1.089 136 F CA 1.296 58.904 58.000 -0.653 0.000 1.377 136 F CB -0.750 37.990 39.000 -0.432 0.000 1.051 136 F HN -0.045 nan 8.300 nan 0.000 0.511 137 D N -0.107 120.176 120.400 -0.195 0.000 2.123 137 D HA -0.187 2.760 4.640 -2.822 0.000 0.196 137 D C 2.295 178.445 176.300 -0.250 0.000 0.992 137 D CA 1.139 55.053 54.000 -0.143 0.000 0.833 137 D CB -0.210 40.568 40.800 -0.038 0.000 0.954 137 D HN 0.091 nan 8.370 nan 0.000 0.455 138 R N 0.873 121.152 120.500 -0.367 0.000 2.100 138 R HA 0.130 2.777 4.340 -2.822 0.000 0.220 138 R C 1.964 177.986 176.300 -0.464 0.000 1.091 138 R CA 1.446 57.268 56.100 -0.464 0.000 0.986 138 R CB -0.621 29.160 30.300 -0.865 0.000 0.888 138 R HN 0.017 nan 8.270 nan 0.000 0.444 139 A N 0.124 122.500 122.820 -0.740 0.000 1.903 139 A HA -0.222 2.405 4.320 -2.822 0.000 0.219 139 A C 1.881 179.054 177.584 -0.685 0.000 1.191 139 A CA 1.786 53.014 52.037 -1.350 0.000 0.638 139 A CB -0.976 16.533 19.000 -2.486 0.000 0.823 139 A HN 0.476 nan 8.150 nan 0.000 0.451 140 Y N 0.358 120.370 120.300 -0.481 0.000 2.220 140 Y HA -0.103 2.751 4.550 -2.825 0.000 0.291 140 Y C 2.324 178.166 175.900 -0.097 0.000 1.129 140 Y CA 0.547 58.505 58.100 -0.235 0.000 1.161 140 Y CB -0.934 37.398 38.460 -0.214 0.000 0.997 140 Y HN 0.339 nan 8.280 nan 0.000 0.522 141 D N 0.209 120.603 120.400 -0.010 0.000 2.116 141 D HA -0.192 2.754 4.640 -2.822 0.000 0.193 141 D C 2.341 178.649 176.300 0.012 0.000 0.998 141 D CA 1.471 55.455 54.000 -0.028 0.000 0.836 141 D CB -0.486 40.255 40.800 -0.097 0.000 0.951 141 D HN 0.298 nan 8.370 nan 0.000 0.449 142 I N 1.206 121.758 120.570 -0.030 0.000 2.163 142 I HA -0.278 2.199 4.170 -2.822 0.000 0.243 142 I C 2.505 178.651 176.117 0.047 0.000 1.085 142 I CA 1.219 62.525 61.300 0.010 0.000 1.347 142 I CB -0.195 37.822 38.000 0.027 0.000 1.044 142 I HN -0.070 nan 8.210 nan 0.000 0.408 143 A N 0.161 123.020 122.820 0.065 0.000 1.933 143 A HA -0.186 2.440 4.320 -2.822 0.000 0.218 143 A C 2.063 179.610 177.584 -0.063 0.000 1.175 143 A CA 1.587 53.639 52.037 0.025 0.000 0.628 143 A CB -0.798 18.208 19.000 0.011 0.000 0.814 143 A HN 0.355 nan 8.150 nan 0.000 0.444 144 F N -0.371 119.519 119.950 -0.101 0.000 2.270 144 F HA 0.151 2.989 4.527 -2.815 0.000 0.295 144 F C 2.703 178.472 175.800 -0.051 0.000 1.087 144 F CA 0.605 58.548 58.000 -0.096 0.000 1.365 144 F CB -0.375 38.548 39.000 -0.127 0.000 1.056 144 F HN 0.233 nan 8.300 nan 0.000 0.506 145 A N -0.357 122.539 122.820 0.127 0.000 1.940 145 A HA -0.194 2.433 4.320 -2.822 0.000 0.219 145 A C 2.220 179.814 177.584 0.018 0.000 1.176 145 A CA 1.787 53.858 52.037 0.056 0.000 0.631 145 A CB -0.501 18.519 19.000 0.034 0.000 0.814 145 A HN 0.266 nan 8.150 nan 0.000 0.446 146 E N -0.695 119.505 120.200 -0.001 0.000 2.112 146 E HA -0.037 2.619 4.350 -2.822 0.000 0.190 146 E C 2.024 178.588 176.600 -0.060 0.000 0.979 146 E CA 0.798 57.181 56.400 -0.028 0.000 0.814 146 E CB -0.235 29.450 29.700 -0.025 0.000 0.762 146 E HN 0.713 nan 8.360 nan 0.000 0.460 147 M N 0.013 119.566 119.600 -0.079 0.000 2.296 147 M HA -0.061 2.726 4.480 -2.822 0.000 0.265 147 M C 1.826 178.107 176.300 -0.032 0.000 1.064 147 M CA 0.892 56.144 55.300 -0.081 0.000 1.109 147 M CB -0.069 32.452 32.600 -0.131 0.000 1.396 147 M HN -0.060 nan 8.290 nan 0.000 0.430 148 A N 1.575 124.393 122.820 -0.003 0.000 2.247 148 A HA -0.050 2.577 4.320 -2.822 0.000 0.205 148 A C 0.951 178.531 177.584 -0.007 0.000 1.261 148 A CA 0.323 52.371 52.037 0.019 0.000 0.853 148 A CB -0.953 18.071 19.000 0.039 0.000 0.793 148 A HN 0.453 nan 8.150 nan 0.000 0.487 149 K N 0.000 120.373 120.400 -0.045 0.000 2.780 149 K HA 0.000 2.627 4.320 -2.822 0.000 0.191 149 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 149 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543