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 2glm_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.982 176.000 -0.029 0.000 1.003 9 Q CA 0.000 55.673 55.803 -0.216 0.000 1.022 9 Q CB 0.000 28.164 28.738 -0.957 0.000 1.108 10 S N -1.825 113.777 115.700 -0.163 0.000 2.617 10 S HA 0.152 4.622 4.470 -0.000 0.000 0.278 10 S C -0.108 174.491 174.600 -0.002 0.000 1.082 10 S CA -0.248 57.984 58.200 0.053 0.000 1.228 10 S CB 0.714 63.926 63.200 0.021 0.000 1.130 10 S HN 0.389 nan 8.310 nan 0.000 0.621 11 Q N 0.822 120.451 119.800 -0.284 0.000 2.363 11 Q HA 0.517 4.857 4.340 -0.000 0.000 0.265 11 Q C -2.052 173.621 176.000 -0.546 0.000 1.032 11 Q CA -0.225 55.397 55.803 -0.301 0.000 0.746 11 Q CB 1.248 29.838 28.738 -0.246 0.000 1.237 11 Q HN 0.411 nan 8.270 nan 0.000 0.475 12 F N 2.482 122.221 119.950 -0.352 0.000 2.426 12 F HA 0.457 4.984 4.527 -0.000 0.000 0.348 12 F C -0.005 175.654 175.800 -0.234 0.000 1.124 12 F CA -0.610 57.235 58.000 -0.258 0.000 1.008 12 F CB 0.743 39.642 39.000 -0.169 0.000 1.139 12 F HN 0.378 nan 8.300 nan 0.000 0.452 13 F N 2.310 122.536 119.950 0.460 0.000 2.362 13 F HA 0.257 4.784 4.527 0.000 0.000 0.311 13 F C 1.685 177.533 175.800 0.080 0.000 1.161 13 F CA -0.470 57.636 58.000 0.176 0.000 1.085 13 F CB 0.279 39.337 39.000 0.097 0.000 1.311 13 F HN 0.379 nan 8.300 nan 0.000 0.524 14 I N 1.071 121.753 120.570 0.187 0.000 2.236 14 I HA -0.292 3.878 4.170 -0.000 0.000 0.249 14 I C 1.921 178.080 176.117 0.070 0.000 1.102 14 I CA 1.785 63.132 61.300 0.077 0.000 1.365 14 I CB -0.538 37.493 38.000 0.051 0.000 1.051 14 I HN 0.609 nan 8.210 nan 0.000 0.420 15 E N -0.707 119.500 120.200 0.011 0.000 2.106 15 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 15 E C 2.178 178.810 176.600 0.054 0.000 0.984 15 E CA 1.241 57.619 56.400 -0.037 0.000 0.806 15 E CB -0.241 29.367 29.700 -0.153 0.000 0.750 15 E HN 0.606 nan 8.360 nan 0.000 0.458 16 H N -0.208 119.020 119.070 0.262 0.000 2.389 16 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 16 H C 2.202 177.826 175.328 0.494 0.000 1.081 16 H CA 1.053 57.344 56.048 0.405 0.000 1.345 16 H CB -0.184 29.721 29.762 0.238 0.000 1.393 16 H HN 0.204 nan 8.280 nan 0.000 0.520 17 I N 0.790 121.576 120.570 0.360 0.000 2.286 17 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 17 I C 2.356 178.597 176.117 0.208 0.000 1.115 17 I CA 0.828 62.251 61.300 0.206 0.000 1.392 17 I CB -0.233 37.759 38.000 -0.012 0.000 1.065 17 I HN 0.098 nan 8.210 nan 0.000 0.418 18 L N 0.040 121.365 121.223 0.170 0.000 2.131 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 18 L C 2.353 179.297 176.870 0.124 0.000 1.092 18 L CA 1.318 56.231 54.840 0.122 0.000 0.759 18 L CB -0.430 41.683 42.059 0.089 0.000 0.903 18 L HN 0.332 nan 8.230 nan 0.000 0.435 19 Q N -0.836 119.081 119.800 0.195 0.000 2.432 19 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 19 Q C 1.631 177.638 176.000 0.012 0.000 0.945 19 Q CA 0.525 56.400 55.803 0.120 0.000 0.924 19 Q CB 0.500 29.358 28.738 0.199 0.000 1.016 19 Q HN 0.471 nan 8.270 nan 0.000 0.503 20 I N -0.279 120.348 120.570 0.095 0.000 3.136 20 I HA 0.075 4.245 4.170 -0.000 0.000 0.262 20 I C 0.945 176.976 176.117 -0.143 0.000 1.132 20 I CA 0.478 61.721 61.300 -0.095 0.000 1.450 20 I CB -0.302 37.743 38.000 0.074 0.000 1.315 20 I HN 0.094 nan 8.210 nan 0.000 0.460 21 L N 3.216 124.468 121.223 0.049 0.000 2.395 21 L HA 0.179 4.519 4.340 -0.000 0.000 0.269 21 L C -1.179 175.741 176.870 0.082 0.000 1.133 21 L CA -1.056 53.838 54.840 0.089 0.000 0.812 21 L CB 0.578 42.727 42.059 0.150 0.000 1.125 21 L HN -0.019 nan 8.230 nan 0.000 0.452 22 P HA -0.019 nan 4.420 nan 0.000 0.234 22 P C 0.096 177.388 177.300 -0.014 0.000 1.175 22 P CA 0.282 63.370 63.100 -0.021 0.000 0.801 22 P CB 0.168 31.807 31.700 -0.103 0.000 0.891 23 H N 0.884 119.944 119.070 -0.018 0.000 3.092 23 H HA 0.134 4.690 4.556 -0.000 0.000 0.332 23 H C 1.100 176.429 175.328 0.001 0.000 1.029 23 H CA 1.026 57.066 56.048 -0.013 0.000 1.376 23 H CB 0.188 29.938 29.762 -0.020 0.000 1.329 23 H HN -0.028 nan 8.280 nan 0.000 0.598 24 R N 1.038 121.594 120.500 0.095 0.000 2.885 24 R HA 0.212 4.552 4.340 -0.000 0.000 0.260 24 R C -0.938 175.424 176.300 0.104 0.000 1.107 24 R CA -1.290 54.868 56.100 0.096 0.000 0.978 24 R CB 0.653 30.995 30.300 0.070 0.000 1.227 24 R HN 0.635 nan 8.270 nan 0.000 0.473 25 Y N 3.735 124.043 120.300 0.014 0.000 2.610 25 Y HA 0.129 4.679 4.550 0.000 0.000 0.332 25 Y C -1.259 174.638 175.900 -0.005 0.000 1.201 25 Y CA -0.679 57.425 58.100 0.006 0.000 1.465 25 Y CB 0.598 39.060 38.460 0.003 0.000 1.283 25 Y HN 0.261 nan 8.280 nan 0.000 0.563 26 P HA 0.200 nan 4.420 nan 0.000 0.215 26 P C -0.630 176.447 177.300 -0.371 0.000 1.872 26 P CA 0.024 62.560 63.100 -0.939 0.000 0.996 26 P CB 0.369 31.325 31.700 -1.239 0.000 1.772 27 M N 0.141 119.643 119.600 -0.164 0.000 2.410 27 M HA 0.193 4.673 4.480 -0.000 0.000 0.376 27 M C -0.187 176.133 176.300 0.034 0.000 1.051 27 M CA -0.463 54.803 55.300 -0.057 0.000 0.949 27 M CB 0.648 33.239 32.600 -0.015 0.000 1.577 27 M HN 0.046 nan 8.290 nan 0.000 0.560 28 L N 2.101 123.340 121.223 0.027 0.000 2.259 28 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 28 L C -0.194 176.675 176.870 -0.003 0.000 1.051 28 L CA 0.366 55.225 54.840 0.031 0.000 0.824 28 L CB 0.156 42.258 42.059 0.073 0.000 1.206 28 L HN 0.225 nan 8.230 nan 0.000 0.429 29 L N 6.119 127.316 121.223 -0.043 0.000 3.094 29 L HA 0.389 4.729 4.340 -0.000 0.000 0.254 29 L C -0.657 176.239 176.870 0.043 0.000 1.298 29 L CA -0.266 54.587 54.840 0.022 0.000 1.050 29 L CB 0.286 42.385 42.059 0.066 0.000 1.420 29 L HN 0.311 nan 8.230 nan 0.000 0.548 30 V N -0.921 118.976 119.914 -0.028 0.000 2.462 30 V HA 0.220 4.340 4.120 -0.000 0.000 0.288 30 V C -0.061 175.956 176.094 -0.130 0.000 1.020 30 V CA -0.445 61.827 62.300 -0.047 0.000 0.857 30 V CB 1.827 33.568 31.823 -0.136 0.000 1.013 30 V HN 0.125 nan 8.190 nan 0.000 0.431 31 D N 2.746 123.017 120.400 -0.215 0.000 2.213 31 D HA 0.113 4.753 4.640 -0.000 0.000 0.205 31 D C 0.920 177.009 176.300 -0.351 0.000 0.961 31 D CA 0.831 54.671 54.000 -0.266 0.000 0.853 31 D CB 0.728 41.339 40.800 -0.315 0.000 0.967 31 D HN 0.479 nan 8.370 nan 0.000 0.496 32 R N -0.177 120.000 120.500 -0.539 0.000 2.664 32 R HA 0.308 4.648 4.340 -0.000 0.000 0.266 32 R C -1.908 174.172 176.300 -0.366 0.000 1.046 32 R CA -0.565 55.254 56.100 -0.468 0.000 0.885 32 R CB 1.480 31.462 30.300 -0.531 0.000 1.254 32 R HN -0.233 nan 8.270 nan 0.000 0.465 33 I N 3.413 123.816 120.570 -0.277 0.000 2.355 33 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 33 I C 1.379 177.441 176.117 -0.091 0.000 0.999 33 I CA -0.382 60.816 61.300 -0.169 0.000 1.163 33 I CB 1.388 39.270 38.000 -0.196 0.000 1.316 33 I HN 0.885 nan 8.210 nan 0.000 0.454 34 T N 1.734 116.278 114.554 -0.016 0.000 3.057 34 T HA 0.162 4.512 4.350 -0.000 0.000 0.254 34 T C 0.373 175.074 174.700 0.001 0.000 1.094 34 T CA 0.160 62.253 62.100 -0.012 0.000 1.088 34 T CB 0.192 69.071 68.868 0.019 0.000 0.934 34 T HN 0.715 nan 8.240 nan 0.000 0.497 35 E N -0.027 120.190 120.200 0.029 0.000 2.422 35 E HA 0.569 4.919 4.350 -0.000 0.000 0.289 35 E C -1.937 174.723 176.600 0.099 0.000 0.985 35 E CA -1.107 55.329 56.400 0.061 0.000 0.812 35 E CB 1.224 30.949 29.700 0.041 0.000 1.226 35 E HN 0.220 nan 8.360 nan 0.000 0.419 36 L N 1.718 123.029 121.223 0.147 0.000 2.464 36 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 36 L C -1.609 175.348 176.870 0.145 0.000 0.965 36 L CA -0.420 54.523 54.840 0.171 0.000 0.833 36 L CB 1.997 44.225 42.059 0.281 0.000 1.296 36 L HN 0.596 nan 8.230 nan 0.000 0.405 37 Q N 4.339 124.209 119.800 0.117 0.000 2.339 37 Q HA 0.422 4.762 4.340 -0.000 0.000 0.268 37 Q C -0.231 175.827 176.000 0.096 0.000 1.027 37 Q CA -0.580 55.282 55.803 0.098 0.000 0.759 37 Q CB 2.145 30.933 28.738 0.083 0.000 1.244 37 Q HN 0.791 nan 8.270 nan 0.000 0.464 38 A N 3.184 126.058 122.820 0.090 0.000 2.573 38 A HA -0.036 4.284 4.320 -0.000 0.000 0.250 38 A C 0.571 178.214 177.584 0.097 0.000 1.049 38 A CA 0.736 52.820 52.037 0.078 0.000 0.767 38 A CB -0.495 18.540 19.000 0.059 0.000 0.965 38 A HN 0.990 nan 8.150 nan 0.000 0.514 39 N N 0.396 119.182 118.700 0.143 0.000 2.900 39 N HA -0.256 4.484 4.740 -0.000 0.000 0.240 39 N C 0.802 176.406 175.510 0.157 0.000 0.953 39 N CA 2.134 55.303 53.050 0.199 0.000 0.950 39 N CB -0.925 37.648 38.487 0.143 0.000 1.102 39 N HN 0.858 nan 8.380 nan 0.000 0.593 40 Q N -0.530 119.346 119.800 0.126 0.000 2.642 40 Q HA 0.249 4.588 4.340 -0.000 0.000 0.202 40 Q C 0.112 176.178 176.000 0.110 0.000 0.845 40 Q CA 0.616 56.482 55.803 0.106 0.000 0.873 40 Q CB 0.622 29.409 28.738 0.082 0.000 1.190 40 Q HN 0.441 nan 8.270 nan 0.000 0.642 41 K N -0.511 119.952 120.400 0.105 0.000 2.578 41 K HA 0.597 4.917 4.320 -0.000 0.000 0.287 41 K C -1.675 174.984 176.600 0.098 0.000 1.010 41 K CA -0.734 55.615 56.287 0.104 0.000 0.889 41 K CB 1.682 34.243 32.500 0.101 0.000 1.514 41 K HN 0.131 nan 8.250 nan 0.000 0.424 42 I N 1.155 121.779 120.570 0.089 0.000 2.722 42 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 42 I C -1.811 174.317 176.117 0.019 0.000 1.161 42 I CA -1.067 60.276 61.300 0.072 0.000 1.032 42 I CB 2.361 40.414 38.000 0.088 0.000 1.244 42 I HN 0.491 nan 8.210 nan 0.000 0.421 43 V N 7.193 127.095 119.914 -0.020 0.000 2.409 43 V HA 0.855 4.974 4.120 -0.000 0.000 0.290 43 V C 0.006 176.061 176.094 -0.064 0.000 1.017 43 V CA -0.155 62.063 62.300 -0.137 0.000 0.841 43 V CB 0.829 32.546 31.823 -0.176 0.000 1.003 43 V HN 0.871 nan 8.190 nan 0.000 0.426 44 A N 4.692 127.499 122.820 -0.022 0.000 2.486 44 A HA 1.125 5.445 4.320 -0.000 0.000 0.277 44 A C -1.319 176.342 177.584 0.129 0.000 1.282 44 A CA -0.624 51.440 52.037 0.045 0.000 0.784 44 A CB 2.230 21.229 19.000 -0.001 0.000 1.350 44 A HN 1.549 nan 8.150 nan 0.000 0.454 45 Y N -1.936 118.312 120.300 -0.088 0.000 2.702 45 Y HA 0.720 5.270 4.550 -0.000 0.000 0.336 45 Y C -1.165 174.645 175.900 -0.151 0.000 1.203 45 Y CA -0.978 56.970 58.100 -0.253 0.000 1.072 45 Y CB 0.995 39.314 38.460 -0.235 0.000 1.327 45 Y HN 0.800 nan 8.280 nan 0.000 0.456 46 K N 2.532 122.821 120.400 -0.186 0.000 2.471 46 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 46 K C -1.494 175.065 176.600 -0.068 0.000 0.938 46 K CA -0.734 55.468 56.287 -0.142 0.000 0.796 46 K CB 1.285 33.766 32.500 -0.032 0.000 1.161 46 K HN 0.819 nan 8.250 nan 0.000 0.425 47 N N 3.445 122.144 118.700 -0.003 0.000 2.503 47 N HA 0.222 4.962 4.740 -0.000 0.000 0.267 47 N C -0.540 174.930 175.510 -0.067 0.000 1.214 47 N CA -0.020 53.045 53.050 0.025 0.000 0.959 47 N CB 0.621 39.156 38.487 0.081 0.000 1.142 47 N HN 0.468 nan 8.380 nan 0.000 0.455 48 I N 0.940 121.470 120.570 -0.067 0.000 2.382 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 48 I C 0.640 176.808 176.117 0.085 0.000 1.002 48 I CA -0.321 60.950 61.300 -0.048 0.000 1.135 48 I CB 0.837 38.752 38.000 -0.141 0.000 1.288 48 I HN 0.288 nan 8.210 nan 0.000 0.448 49 T N 4.047 118.716 114.554 0.191 0.000 2.916 49 T HA 0.392 4.742 4.350 -0.000 0.000 0.292 49 T C 0.585 175.432 174.700 0.246 0.000 1.055 49 T CA -0.378 61.826 62.100 0.173 0.000 1.009 49 T CB 1.196 70.154 68.868 0.150 0.000 1.118 49 T HN 0.364 nan 8.240 nan 0.000 0.497 50 F N 2.880 122.825 119.950 -0.008 0.000 2.293 50 F HA 0.153 4.680 4.527 -0.000 0.000 0.300 50 F C 1.775 177.685 175.800 0.183 0.000 1.086 50 F CA 1.252 59.222 58.000 -0.050 0.000 1.375 50 F CB -0.030 38.911 39.000 -0.098 0.000 1.045 50 F HN 0.657 nan 8.300 nan 0.000 0.516 51 N N 1.193 120.054 118.700 0.269 0.000 2.715 51 N HA -0.051 4.689 4.740 -0.000 0.000 0.254 51 N C -0.854 174.752 175.510 0.160 0.000 1.306 51 N CA 0.038 53.207 53.050 0.198 0.000 0.956 51 N CB -0.301 38.293 38.487 0.179 0.000 1.296 51 N HN 0.452 nan 8.380 nan 0.000 0.512 52 E N -0.386 119.914 120.200 0.167 0.000 2.222 52 E HA 0.032 4.382 4.350 -0.000 0.000 0.267 52 E C -0.160 176.444 176.600 0.005 0.000 0.884 52 E CA -0.711 55.761 56.400 0.120 0.000 0.764 52 E CB 1.710 31.479 29.700 0.115 0.000 1.169 52 E HN 0.095 nan 8.360 nan 0.000 0.413 53 D N 1.823 122.222 120.400 -0.002 0.000 2.133 53 D HA -0.186 4.454 4.640 -0.000 0.000 0.192 53 D C 1.857 178.072 176.300 -0.142 0.000 1.001 53 D CA 1.821 55.794 54.000 -0.045 0.000 0.844 53 D CB 0.108 40.899 40.800 -0.015 0.000 0.944 53 D HN 0.367 nan 8.370 nan 0.000 0.447 54 V N -1.313 118.439 119.914 -0.270 0.000 2.439 54 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 54 V C 2.301 178.185 176.094 -0.350 0.000 1.074 54 V CA 1.634 63.699 62.300 -0.392 0.000 1.076 54 V CB -1.509 29.935 31.823 -0.631 0.000 0.664 54 V HN 0.136 nan 8.190 nan 0.000 0.461 55 F N 0.947 120.784 119.950 -0.188 0.000 2.546 55 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 55 F C 2.444 178.126 175.800 -0.196 0.000 1.120 55 F CA 0.956 58.825 58.000 -0.219 0.000 1.456 55 F CB -0.502 38.264 39.000 -0.391 0.000 1.088 55 F HN 0.198 nan 8.300 nan 0.000 0.572 56 N N 0.219 118.905 118.700 -0.023 0.000 2.223 56 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 56 N C 1.869 177.397 175.510 0.031 0.000 1.016 56 N CA 1.452 54.504 53.050 0.003 0.000 0.863 56 N CB -0.289 38.194 38.487 -0.008 0.000 0.983 56 N HN 0.322 nan 8.380 nan 0.000 0.429 57 G N -2.017 106.782 108.800 -0.002 0.000 3.839 57 G HA2 0.000 3.960 3.960 -0.000 0.000 0.286 57 G HA3 0.000 3.960 3.960 -0.000 0.000 0.286 57 G C -0.242 174.624 174.900 -0.057 0.000 1.005 57 G CA -0.100 45.004 45.100 0.007 0.000 0.824 57 G HN 0.267 nan 8.290 nan 0.000 0.489 58 H N -0.114 118.797 119.070 -0.265 0.000 2.562 58 H HA 0.448 5.004 4.556 -0.000 0.000 0.230 58 H C -1.540 173.519 175.328 -0.449 0.000 1.415 58 H CA -0.522 55.057 56.048 -0.783 0.000 1.454 58 H CB -0.145 29.161 29.762 -0.760 0.000 1.716 58 H HN 0.066 nan 8.280 nan 0.000 0.538 59 F N 1.056 121.079 119.950 0.122 0.000 2.654 59 F HA 0.473 5.000 4.527 -0.000 0.000 0.334 59 F C -2.049 173.796 175.800 0.075 0.000 1.078 59 F CA -2.573 55.436 58.000 0.015 0.000 0.986 59 F CB 0.993 39.939 39.000 -0.089 0.000 1.362 59 F HN 0.203 nan 8.300 nan 0.000 0.498 60 P HA 0.186 nan 4.420 nan 0.000 0.267 60 P C -0.525 176.877 177.300 0.170 0.000 1.205 60 P CA 0.797 64.007 63.100 0.182 0.000 0.765 60 P CB 0.215 31.995 31.700 0.135 0.000 0.828 61 N N 0.195 118.997 118.700 0.169 0.000 2.955 61 N HA -0.199 4.541 4.740 -0.000 0.000 0.230 61 N C 0.172 175.762 175.510 0.133 0.000 0.891 61 N CA 1.046 54.173 53.050 0.128 0.000 1.002 61 N CB -0.677 37.858 38.487 0.080 0.000 1.063 61 N HN 0.347 nan 8.380 nan 0.000 0.601 62 K N 0.423 120.934 120.400 0.186 0.000 2.827 62 K HA 0.245 4.565 4.320 -0.000 0.000 0.186 62 K C -2.892 173.862 176.600 0.258 0.000 1.093 62 K CA -1.650 54.752 56.287 0.193 0.000 0.993 62 K CB 1.020 33.629 32.500 0.181 0.000 1.199 62 K HN 0.043 nan 8.250 nan 0.000 0.598 63 P HA 0.120 nan 4.420 nan 0.000 0.264 63 P C -0.357 177.091 177.300 0.246 0.000 1.229 63 P CA 0.130 63.318 63.100 0.147 0.000 0.780 63 P CB 0.373 31.938 31.700 -0.225 0.000 0.808 64 I N 4.852 125.724 120.570 0.503 0.000 2.503 64 I HA 0.193 4.363 4.170 -0.000 0.000 0.282 64 I C 0.251 176.666 176.117 0.497 0.000 1.059 64 I CA -1.125 60.464 61.300 0.481 0.000 1.081 64 I CB 1.176 39.417 38.000 0.403 0.000 1.210 64 I HN 0.145 nan 8.210 nan 0.000 0.450 65 F N 8.953 129.128 119.950 0.375 0.000 2.612 65 F HA 0.130 4.657 4.527 -0.000 0.000 0.389 65 F C -1.851 173.823 175.800 -0.209 0.000 1.055 65 F CA -1.174 56.822 58.000 -0.007 0.000 1.232 65 F CB 0.286 39.338 39.000 0.086 0.000 1.044 65 F HN 0.251 nan 8.300 nan 0.000 0.560 66 P HA 0.049 nan 4.420 nan 0.000 0.264 66 P C 0.603 177.567 177.300 -0.559 0.000 1.193 66 P CA 0.541 63.089 63.100 -0.920 0.000 0.763 66 P CB 0.757 31.810 31.700 -1.078 0.000 0.810 67 G N 2.562 111.067 108.800 -0.491 0.000 2.432 67 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 67 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 67 G C 1.295 176.129 174.900 -0.110 0.000 1.135 67 G CA 0.958 45.717 45.100 -0.569 0.000 0.767 67 G HN 0.485 nan 8.290 nan 0.000 0.550 68 V N -0.904 118.902 119.914 -0.180 0.000 2.626 68 V HA 0.018 4.138 4.120 -0.000 0.000 0.252 68 V C 2.591 178.613 176.094 -0.121 0.000 1.067 68 V CA 1.262 63.515 62.300 -0.079 0.000 1.081 68 V CB -0.515 31.229 31.823 -0.133 0.000 0.686 68 V HN 0.322 nan 8.190 nan 0.000 0.468 69 L N -0.715 120.355 121.223 -0.255 0.000 2.313 69 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 69 L C 2.502 179.402 176.870 0.051 0.000 1.119 69 L CA 0.990 55.681 54.840 -0.248 0.000 0.809 69 L CB -0.322 41.341 42.059 -0.660 0.000 0.933 69 L HN 0.279 nan 8.230 nan 0.000 0.449 70 I N -0.890 119.789 120.570 0.182 0.000 2.233 70 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 70 I C 2.458 178.701 176.117 0.209 0.000 1.093 70 I CA 0.880 62.415 61.300 0.392 0.000 1.380 70 I CB -0.229 38.046 38.000 0.458 0.000 1.067 70 I HN -0.018 nan 8.210 nan 0.000 0.413 71 V N 1.069 121.066 119.914 0.138 0.000 2.287 71 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 71 V C 2.557 178.558 176.094 -0.155 0.000 1.053 71 V CA 2.331 64.630 62.300 -0.001 0.000 1.027 71 V CB -0.726 31.104 31.823 0.011 0.000 0.646 71 V HN 0.457 nan 8.190 nan 0.000 0.447 72 E N 1.182 121.289 120.200 -0.155 0.000 2.085 72 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 72 E C 2.178 178.585 176.600 -0.323 0.000 0.994 72 E CA 1.830 58.083 56.400 -0.244 0.000 0.801 72 E CB -0.905 28.689 29.700 -0.175 0.000 0.743 72 E HN 0.477 nan 8.360 nan 0.000 0.453 73 G N -0.123 108.507 108.800 -0.282 0.000 2.448 73 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 73 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 73 G C 1.573 175.800 174.900 -1.122 0.000 1.127 73 G CA 0.943 45.678 45.100 -0.608 0.000 0.766 73 G HN 0.272 nan 8.290 nan 0.000 0.552 74 M N 0.486 119.670 119.600 -0.694 0.000 2.288 74 M HA 0.138 4.618 4.480 -0.000 0.000 0.266 74 M C 2.988 179.068 176.300 -0.366 0.000 1.072 74 M CA 1.061 56.074 55.300 -0.479 0.000 1.132 74 M CB -0.001 32.504 32.600 -0.159 0.000 1.386 74 M HN 0.291 nan 8.290 nan 0.000 0.432 75 A N 0.034 122.579 122.820 -0.458 0.000 1.930 75 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 75 A C 1.975 179.383 177.584 -0.293 0.000 1.175 75 A CA 1.370 53.019 52.037 -0.647 0.000 0.627 75 A CB -0.569 17.657 19.000 -1.290 0.000 0.815 75 A HN 0.505 nan 8.150 nan 0.000 0.443 76 Q N -0.292 119.297 119.800 -0.350 0.000 2.084 76 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 76 Q C 2.455 178.369 176.000 -0.142 0.000 0.978 76 Q CA 1.740 57.380 55.803 -0.272 0.000 0.844 76 Q CB -0.169 28.312 28.738 -0.429 0.000 0.898 76 Q HN 0.655 nan 8.270 nan 0.000 0.426 77 S N 0.197 115.764 115.700 -0.222 0.000 2.368 77 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 77 S C 1.910 176.524 174.600 0.023 0.000 1.030 77 S CA 1.166 59.303 58.200 -0.106 0.000 0.999 77 S CB -0.579 62.534 63.200 -0.145 0.000 0.844 77 S HN 0.639 nan 8.310 nan 0.000 0.459 78 G N 1.148 109.970 108.800 0.036 0.000 2.422 78 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 78 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 78 G C 1.431 176.374 174.900 0.071 0.000 1.146 78 G CA 0.893 46.054 45.100 0.101 0.000 0.769 78 G HN 0.560 nan 8.290 nan 0.000 0.547 79 G N 0.375 109.264 108.800 0.149 0.000 2.418 79 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 79 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 79 G C 1.617 176.531 174.900 0.023 0.000 1.158 79 G CA 0.834 45.973 45.100 0.065 0.000 0.771 79 G HN 0.361 nan 8.290 nan 0.000 0.545 80 F N 0.687 120.593 119.950 -0.073 0.000 2.171 80 F HA 0.023 4.550 4.527 -0.000 0.000 0.300 80 F C 2.264 178.013 175.800 -0.085 0.000 1.090 80 F CA 1.151 59.105 58.000 -0.077 0.000 1.293 80 F CB -0.058 38.865 39.000 -0.128 0.000 1.013 80 F HN 0.131 nan 8.300 nan 0.000 0.486 81 L N 0.753 122.014 121.223 0.065 0.000 1.994 81 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 81 L C 2.477 179.175 176.870 -0.286 0.000 1.071 81 L CA 2.211 57.027 54.840 -0.039 0.000 0.745 81 L CB -1.468 40.602 42.059 0.018 0.000 0.892 81 L HN 0.094 nan 8.230 nan 0.000 0.431 82 A N -0.906 121.609 122.820 -0.508 0.000 1.883 82 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 82 A C 2.310 179.385 177.584 -0.848 0.000 1.186 82 A CA 2.040 53.329 52.037 -1.247 0.000 0.624 82 A CB -1.295 16.772 19.000 -1.556 0.000 0.822 82 A HN 0.577 nan 8.150 nan 0.000 0.444 83 F N 1.854 121.477 119.950 -0.545 0.000 2.075 83 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 83 F C 2.816 178.465 175.800 -0.252 0.000 1.113 83 F CA 2.608 60.434 58.000 -0.290 0.000 1.218 83 F CB -0.644 38.220 39.000 -0.227 0.000 0.984 83 F HN 0.349 nan 8.300 nan 0.000 0.472 84 T N -2.586 111.790 114.554 -0.296 0.000 2.788 84 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 84 T C 2.161 176.715 174.700 -0.243 0.000 1.044 84 T CA 1.493 63.414 62.100 -0.299 0.000 1.139 84 T CB -0.966 67.667 68.868 -0.391 0.000 0.867 84 T HN 0.250 nan 8.240 nan 0.000 0.454 85 S N 1.652 117.205 115.700 -0.245 0.000 2.370 85 S HA 0.060 4.530 4.470 -0.000 0.000 0.226 85 S C 1.925 176.402 174.600 -0.205 0.000 1.033 85 S CA 1.203 59.322 58.200 -0.136 0.000 1.011 85 S CB -0.485 62.703 63.200 -0.020 0.000 0.852 85 S HN 0.449 nan 8.310 nan 0.000 0.457 86 L N -1.234 119.733 121.223 -0.427 0.000 2.131 86 L HA 0.060 4.400 4.340 -0.000 0.000 0.206 86 L C 1.791 178.089 176.870 -0.954 0.000 1.087 86 L CA 0.780 55.163 54.840 -0.762 0.000 0.767 86 L CB -0.119 41.199 42.059 -1.234 0.000 0.917 86 L HN 0.428 nan 8.230 nan 0.000 0.441 87 W N -0.602 120.410 121.300 -0.479 0.000 2.324 87 W HA 0.419 5.079 4.660 -0.000 0.000 0.316 87 W C 0.994 177.354 176.519 -0.266 0.000 0.927 87 W CA 0.527 57.627 57.345 -0.407 0.000 1.438 87 W CB -0.233 28.865 29.460 -0.602 0.000 1.085 87 W HN 0.172 nan 8.180 nan 0.000 0.532 88 G N 2.045 110.798 108.800 -0.078 0.000 2.698 88 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.233 88 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.233 88 G C -0.837 174.177 174.900 0.190 0.000 1.352 88 G CA -0.405 44.738 45.100 0.073 0.000 0.879 88 G HN 0.060 nan 8.290 nan 0.000 0.567 89 F N 2.728 122.791 119.950 0.188 0.000 2.556 89 F HA 0.467 4.994 4.527 -0.000 0.000 0.344 89 F C 0.390 176.332 175.800 0.236 0.000 1.255 89 F CA -0.161 57.998 58.000 0.266 0.000 1.091 89 F CB 0.209 39.468 39.000 0.432 0.000 1.325 89 F HN 0.362 nan 8.300 nan 0.000 0.627 90 D N 7.960 128.298 120.400 -0.104 0.000 2.375 90 D HA 0.249 4.889 4.640 -0.000 0.000 0.259 90 D C -2.161 174.035 176.300 -0.173 0.000 1.235 90 D CA -1.787 52.151 54.000 -0.102 0.000 0.924 90 D CB 1.908 42.744 40.800 0.060 0.000 1.143 90 D HN 0.182 nan 8.370 nan 0.000 0.529 91 P HA -0.115 nan 4.420 nan 0.000 0.215 91 P C 1.232 178.433 177.300 -0.165 0.000 1.153 91 P CA 0.824 63.759 63.100 -0.276 0.000 0.853 91 P CB 0.621 32.180 31.700 -0.234 0.000 0.788 92 E N -0.409 119.718 120.200 -0.122 0.000 2.038 92 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 92 E C 1.951 178.477 176.600 -0.124 0.000 1.000 92 E CA 1.113 57.453 56.400 -0.100 0.000 0.803 92 E CB -0.460 29.195 29.700 -0.074 0.000 0.750 92 E HN 0.145 nan 8.360 nan 0.000 0.448 93 I N 0.716 121.209 120.570 -0.129 0.000 2.315 93 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 93 I C 2.541 178.565 176.117 -0.156 0.000 1.117 93 I CA 0.774 61.948 61.300 -0.209 0.000 1.404 93 I CB -0.328 37.446 38.000 -0.377 0.000 1.071 93 I HN 0.161 nan 8.210 nan 0.000 0.419 94 A N 1.031 123.789 122.820 -0.104 0.000 1.986 94 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 94 A C 2.238 179.632 177.584 -0.318 0.000 1.171 94 A CA 1.713 53.463 52.037 -0.479 0.000 0.640 94 A CB -0.494 18.077 19.000 -0.714 0.000 0.811 94 A HN 0.368 nan 8.150 nan 0.000 0.451 95 K N -0.717 119.557 120.400 -0.211 0.000 2.283 95 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 95 K C 1.633 178.152 176.600 -0.135 0.000 1.048 95 K CA 1.520 57.715 56.287 -0.154 0.000 0.948 95 K CB -0.203 32.227 32.500 -0.117 0.000 0.742 95 K HN 0.729 nan 8.250 nan 0.000 0.458 96 T N -1.720 112.743 114.554 -0.152 0.000 3.069 96 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 96 T C 0.417 175.041 174.700 -0.125 0.000 1.053 96 T CA -0.417 61.603 62.100 -0.132 0.000 0.964 96 T CB 0.301 69.082 68.868 -0.146 0.000 1.005 96 T HN -0.209 nan 8.240 nan 0.000 0.532 97 K N 0.906 121.229 120.400 -0.129 0.000 2.211 97 K HA 0.710 5.030 4.320 -0.000 0.000 0.237 97 K C -0.695 175.880 176.600 -0.042 0.000 1.002 97 K CA -1.027 55.221 56.287 -0.065 0.000 0.885 97 K CB 1.920 34.428 32.500 0.013 0.000 1.136 97 K HN 0.236 nan 8.250 nan 0.000 0.448 98 I N 0.929 121.507 120.570 0.014 0.000 2.571 98 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 98 I C -1.023 175.127 176.117 0.056 0.000 1.115 98 I CA -0.960 60.355 61.300 0.025 0.000 1.045 98 I CB 2.418 40.435 38.000 0.028 0.000 1.238 98 I HN 0.037 nan 8.210 nan 0.000 0.424 99 V N 6.840 126.785 119.914 0.050 0.000 2.257 99 V HA 0.191 4.311 4.120 -0.000 0.000 0.269 99 V C -0.821 175.285 176.094 0.019 0.000 1.040 99 V CA -0.573 61.718 62.300 -0.016 0.000 0.813 99 V CB 0.723 32.511 31.823 -0.057 0.000 1.065 99 V HN 0.492 nan 8.190 nan 0.000 0.457 100 Y N 5.443 125.679 120.300 -0.107 0.000 2.367 100 Y HA 0.599 5.149 4.550 -0.000 0.000 0.342 100 Y C -0.503 175.332 175.900 -0.107 0.000 0.979 100 Y CA -1.103 56.978 58.100 -0.031 0.000 1.161 100 Y CB 0.721 39.181 38.460 0.000 0.000 1.155 100 Y HN 0.491 nan 8.280 nan 0.000 0.503 101 F N 7.284 126.995 119.950 -0.398 0.000 2.438 101 F HA 0.195 4.722 4.527 -0.000 0.000 0.356 101 F C 1.045 176.528 175.800 -0.528 0.000 1.099 101 F CA 0.061 57.863 58.000 -0.329 0.000 1.185 101 F CB 1.185 40.062 39.000 -0.206 0.000 1.115 101 F HN 0.638 nan 8.300 nan 0.000 0.526 102 M N 0.843 120.393 119.600 -0.082 0.000 2.429 102 M HA 0.082 4.562 4.480 -0.000 0.000 0.265 102 M C 0.459 176.780 176.300 0.034 0.000 1.120 102 M CA 0.642 55.937 55.300 -0.009 0.000 1.173 102 M CB 0.135 32.813 32.600 0.130 0.000 1.343 102 M HN 0.647 nan 8.290 nan 0.000 0.464 103 T N -1.455 113.144 114.554 0.076 0.000 2.864 103 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 103 T C -0.942 173.799 174.700 0.069 0.000 1.166 103 T CA -0.919 61.219 62.100 0.063 0.000 1.007 103 T CB 2.499 71.404 68.868 0.061 0.000 1.219 103 T HN -0.065 nan 8.240 nan 0.000 0.506 104 I N 1.389 121.979 120.570 0.033 0.000 2.534 104 I HA 0.632 4.802 4.170 -0.000 0.000 0.288 104 I C -1.006 175.117 176.117 0.010 0.000 1.077 104 I CA -0.399 60.909 61.300 0.013 0.000 1.051 104 I CB 1.672 39.661 38.000 -0.018 0.000 1.234 104 I HN 0.873 nan 8.210 nan 0.000 0.425 105 D N 3.735 124.138 120.400 0.005 0.000 2.579 105 D HA 0.494 5.134 4.640 -0.000 0.000 0.257 105 D C -0.719 175.571 176.300 -0.018 0.000 1.176 105 D CA -0.402 53.599 54.000 0.001 0.000 0.914 105 D CB 1.490 42.298 40.800 0.014 0.000 1.431 105 D HN 0.239 nan 8.370 nan 0.000 0.454 106 K N -0.294 120.094 120.400 -0.020 0.000 3.311 106 K HA -0.094 4.226 4.320 -0.000 0.000 0.270 106 K C -1.046 175.507 176.600 -0.079 0.000 0.927 106 K CA 0.328 56.594 56.287 -0.036 0.000 0.706 106 K CB -1.487 30.999 32.500 -0.023 0.000 1.418 106 K HN 0.148 nan 8.250 nan 0.000 0.459 107 V N 1.314 121.161 119.914 -0.110 0.000 2.432 107 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 107 V C 0.446 176.356 176.094 -0.308 0.000 1.043 107 V CA -0.458 61.700 62.300 -0.237 0.000 0.925 107 V CB 1.476 33.153 31.823 -0.244 0.000 0.985 107 V HN 0.139 nan 8.190 nan 0.000 0.466 108 K N 4.545 124.701 120.400 -0.407 0.000 2.427 108 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 108 K C -1.346 174.976 176.600 -0.463 0.000 0.931 108 K CA -0.362 55.740 56.287 -0.308 0.000 0.793 108 K CB 2.500 34.923 32.500 -0.128 0.000 1.211 108 K HN 0.465 nan 8.250 nan 0.000 0.426 109 F N 2.057 122.033 119.950 0.043 0.000 2.427 109 F HA 0.420 4.947 4.527 -0.000 0.000 0.348 109 F C 1.572 177.401 175.800 0.050 0.000 1.125 109 F CA -0.617 57.415 58.000 0.054 0.000 0.989 109 F CB 1.699 40.737 39.000 0.063 0.000 1.165 109 F HN 0.337 nan 8.300 nan 0.000 0.442 110 R N 2.529 123.145 120.500 0.193 0.000 2.123 110 R HA 0.350 4.690 4.340 -0.000 0.000 0.209 110 R C -0.003 176.372 176.300 0.124 0.000 1.078 110 R CA 0.467 56.642 56.100 0.125 0.000 1.028 110 R CB 0.835 31.180 30.300 0.074 0.000 0.939 110 R HN 0.621 nan 8.270 nan 0.000 0.463 111 I N 1.636 122.290 120.570 0.140 0.000 2.607 111 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 111 I C -2.692 173.507 176.117 0.136 0.000 1.129 111 I CA -2.776 58.594 61.300 0.116 0.000 1.042 111 I CB 2.587 40.635 38.000 0.081 0.000 1.242 111 I HN -0.109 nan 8.210 nan 0.000 0.421 112 P HA 0.035 nan 4.420 nan 0.000 0.267 112 P C -0.845 176.539 177.300 0.140 0.000 1.201 112 P CA -0.046 63.135 63.100 0.135 0.000 0.775 112 P CB 1.065 32.841 31.700 0.127 0.000 0.854 113 V N 2.606 122.628 119.914 0.180 0.000 2.435 113 V HA 0.506 4.626 4.120 -0.000 0.000 0.290 113 V C 0.772 177.000 176.094 0.223 0.000 1.030 113 V CA -0.111 62.296 62.300 0.179 0.000 0.881 113 V CB 1.393 33.346 31.823 0.217 0.000 0.983 113 V HN 0.915 nan 8.190 nan 0.000 0.445 114 T N 3.064 117.703 114.554 0.141 0.000 2.865 114 T HA 0.632 4.982 4.350 -0.000 0.000 0.294 114 T C -3.158 171.559 174.700 0.029 0.000 1.119 114 T CA -2.594 59.572 62.100 0.108 0.000 1.007 114 T CB 2.108 71.010 68.868 0.057 0.000 1.225 114 T HN 0.315 nan 8.240 nan 0.000 0.515 115 P HA 0.300 nan 4.420 nan 0.000 0.261 115 P C 1.065 178.351 177.300 -0.022 0.000 1.183 115 P CA 1.644 64.688 63.100 -0.093 0.000 0.761 115 P CB 0.106 31.702 31.700 -0.174 0.000 0.785 116 G N 1.917 110.718 108.800 0.001 0.000 2.218 116 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 116 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 116 G C -0.115 174.779 174.900 -0.009 0.000 0.994 116 G CA -0.428 44.671 45.100 -0.001 0.000 0.637 116 G HN 0.482 nan 8.290 nan 0.000 0.505 117 D N 0.172 120.563 120.400 -0.015 0.000 2.255 117 D HA 0.512 5.152 4.640 -0.000 0.000 0.249 117 D C 0.552 176.820 176.300 -0.053 0.000 1.078 117 D CA -0.264 53.717 54.000 -0.032 0.000 0.896 117 D CB 1.073 41.857 40.800 -0.027 0.000 1.194 117 D HN 0.328 nan 8.370 nan 0.000 0.429 118 R N 2.573 123.034 120.500 -0.065 0.000 2.233 118 R HA 0.261 4.601 4.340 -0.000 0.000 0.334 118 R C -0.876 175.358 176.300 -0.111 0.000 1.037 118 R CA -0.768 55.287 56.100 -0.076 0.000 0.920 118 R CB 0.069 30.281 30.300 -0.146 0.000 1.137 118 R HN 0.195 nan 8.270 nan 0.000 0.492 119 L N 4.295 125.426 121.223 -0.154 0.000 2.385 119 L HA 0.194 4.534 4.340 -0.000 0.000 0.285 119 L C -0.232 176.384 176.870 -0.422 0.000 1.125 119 L CA 0.415 55.091 54.840 -0.272 0.000 0.890 119 L CB 0.693 42.531 42.059 -0.367 0.000 1.251 119 L HN 0.581 nan 8.230 nan 0.000 0.445 120 E N 4.088 124.139 120.200 -0.248 0.000 2.194 120 E HA 0.162 4.512 4.350 -0.000 0.000 0.284 120 E C -1.321 175.182 176.600 -0.161 0.000 1.035 120 E CA -0.459 55.823 56.400 -0.196 0.000 0.836 120 E CB 0.481 30.163 29.700 -0.030 0.000 1.070 120 E HN 0.542 nan 8.360 nan 0.000 0.401 121 Y N 3.287 123.588 120.300 0.001 0.000 2.327 121 Y HA 0.230 4.780 4.550 -0.000 0.000 0.336 121 Y C 0.201 176.029 175.900 -0.120 0.000 1.035 121 Y CA -0.716 57.387 58.100 0.005 0.000 1.165 121 Y CB 1.002 39.452 38.460 -0.018 0.000 1.181 121 Y HN 0.435 nan 8.280 nan 0.000 0.494 122 H N 5.457 124.633 119.070 0.178 0.000 2.762 122 H HA 0.452 5.008 4.556 -0.000 0.000 0.310 122 H C -1.163 174.225 175.328 0.100 0.000 1.004 122 H CA -0.531 55.584 56.048 0.112 0.000 1.267 122 H CB 1.411 31.217 29.762 0.073 0.000 1.437 122 H HN 0.572 nan 8.280 nan 0.000 0.498 123 L N 3.020 124.340 121.223 0.162 0.000 2.388 123 L HA 0.341 4.681 4.340 -0.000 0.000 0.264 123 L C -0.215 176.727 176.870 0.121 0.000 0.998 123 L CA -0.640 54.277 54.840 0.129 0.000 0.817 123 L CB 2.624 44.743 42.059 0.100 0.000 1.338 123 L HN 0.667 nan 8.230 nan 0.000 0.414 124 E N 0.879 121.149 120.200 0.117 0.000 2.393 124 E HA 0.594 4.944 4.350 -0.000 0.000 0.273 124 E C -1.519 175.157 176.600 0.127 0.000 0.918 124 E CA -1.048 55.421 56.400 0.115 0.000 0.773 124 E CB 2.173 31.932 29.700 0.099 0.000 1.275 124 E HN 0.143 nan 8.360 nan 0.000 0.451 125 V N 3.301 123.299 119.914 0.141 0.000 2.405 125 V HA 0.025 4.145 4.120 -0.000 0.000 0.264 125 V C 1.084 177.245 176.094 0.111 0.000 1.048 125 V CA -0.023 62.377 62.300 0.166 0.000 0.966 125 V CB 0.141 32.088 31.823 0.207 0.000 1.015 125 V HN 0.720 nan 8.190 nan 0.000 0.477 126 L N 3.440 124.725 121.223 0.103 0.000 2.209 126 L HA 0.217 4.557 4.340 -0.000 0.000 0.207 126 L C 1.041 177.939 176.870 0.047 0.000 1.094 126 L CA 0.995 55.875 54.840 0.068 0.000 0.790 126 L CB -0.001 42.097 42.059 0.066 0.000 0.932 126 L HN 0.588 nan 8.230 nan 0.000 0.447 127 K N -0.915 119.517 120.400 0.053 0.000 2.589 127 K HA 0.227 4.547 4.320 -0.000 0.000 0.265 127 K C -1.621 174.969 176.600 -0.015 0.000 0.935 127 K CA -0.622 55.670 56.287 0.009 0.000 0.850 127 K CB 1.690 34.192 32.500 0.003 0.000 1.372 127 K HN -0.035 nan 8.250 nan 0.000 0.420 128 H N 3.302 122.206 119.070 -0.277 0.000 3.018 128 H HA 0.356 4.912 4.556 -0.000 0.000 0.334 128 H C -1.443 173.622 175.328 -0.438 0.000 0.983 128 H CA -0.857 54.852 56.048 -0.564 0.000 1.363 128 H CB 1.083 30.259 29.762 -0.978 0.000 1.668 128 H HN 0.256 nan 8.280 nan 0.000 0.513 129 K N 4.298 124.559 120.400 -0.231 0.000 2.656 129 K HA 0.290 4.610 4.320 -0.000 0.000 0.241 129 K C 0.535 177.033 176.600 -0.170 0.000 0.967 129 K CA 0.248 56.372 56.287 -0.272 0.000 0.946 129 K CB 1.413 33.825 32.500 -0.146 0.000 1.164 129 K HN 1.071 nan 8.250 nan 0.000 0.459 130 G N 3.041 111.689 108.800 -0.254 0.000 2.550 130 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.277 130 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.277 130 G C 0.805 175.769 174.900 0.106 0.000 1.190 130 G CA 0.080 45.141 45.100 -0.064 0.000 0.971 130 G HN 0.426 nan 8.290 nan 0.000 0.559 131 M N 0.464 120.143 119.600 0.131 0.000 2.562 131 M HA 0.217 4.697 4.480 -0.000 0.000 0.257 131 M C 1.136 177.602 176.300 0.276 0.000 1.099 131 M CA 0.829 56.265 55.300 0.227 0.000 1.099 131 M CB -0.723 31.974 32.600 0.162 0.000 1.427 131 M HN 0.342 nan 8.290 nan 0.000 0.489 132 I N -0.081 120.590 120.570 0.168 0.000 2.325 132 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 132 I C -0.887 175.305 176.117 0.125 0.000 1.019 132 I CA -0.526 60.870 61.300 0.161 0.000 1.302 132 I CB -0.202 37.848 38.000 0.083 0.000 1.401 132 I HN 0.152 nan 8.210 nan 0.000 0.485 133 W N 4.948 126.230 121.300 -0.030 0.000 2.632 133 W HA 0.552 5.212 4.660 0.000 0.000 0.328 133 W C 0.094 176.599 176.519 -0.024 0.000 1.044 133 W CA -0.551 56.758 57.345 -0.061 0.000 1.225 133 W CB 1.200 30.555 29.460 -0.175 0.000 1.396 133 W HN 0.399 nan 8.180 nan 0.000 0.499 134 Q N 2.972 122.907 119.800 0.225 0.000 2.327 134 Q HA 0.588 4.928 4.340 -0.000 0.000 0.270 134 Q C -1.008 175.098 176.000 0.177 0.000 1.022 134 Q CA -0.586 55.318 55.803 0.168 0.000 0.773 134 Q CB 1.686 30.488 28.738 0.106 0.000 1.251 134 Q HN 0.509 nan 8.270 nan 0.000 0.457 135 V N 0.266 120.290 119.914 0.183 0.000 3.019 135 V HA 1.080 5.200 4.120 -0.000 0.000 0.317 135 V C -0.190 175.977 176.094 0.122 0.000 1.094 135 V CA -0.246 62.151 62.300 0.162 0.000 1.000 135 V CB 1.781 33.710 31.823 0.176 0.000 1.060 135 V HN 0.770 nan 8.190 nan 0.000 0.443 136 G N -0.882 107.979 108.800 0.102 0.000 2.673 136 G HA2 0.877 4.837 3.960 -0.000 0.000 0.292 136 G HA3 0.877 4.837 3.960 -0.000 0.000 0.292 136 G C -0.480 174.467 174.900 0.078 0.000 1.450 136 G CA 0.167 45.312 45.100 0.076 0.000 0.837 136 G HN 1.808 nan 8.290 nan 0.000 0.505 137 G N -1.047 107.792 108.800 0.066 0.000 2.452 137 G HA2 0.793 4.753 3.960 -0.000 0.000 0.224 137 G HA3 0.793 4.753 3.960 -0.000 0.000 0.224 137 G C -0.426 174.517 174.900 0.073 0.000 1.208 137 G CA 1.170 46.321 45.100 0.085 0.000 0.946 137 G HN 1.926 nan 8.290 nan 0.000 0.481 138 T N -2.401 112.225 114.554 0.119 0.000 2.841 138 T HA 0.853 5.203 4.350 -0.000 0.000 0.296 138 T C -0.611 174.208 174.700 0.198 0.000 1.166 138 T CA 0.152 62.313 62.100 0.102 0.000 1.007 138 T CB 1.699 70.583 68.868 0.027 0.000 1.253 138 T HN 2.127 nan 8.240 nan 0.000 0.511 139 A N 1.064 123.985 122.820 0.169 0.000 2.318 139 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 139 A C -0.529 177.128 177.584 0.121 0.000 1.159 139 A CA -0.751 51.405 52.037 0.199 0.000 0.799 139 A CB 1.040 20.175 19.000 0.226 0.000 1.194 139 A HN 0.783 nan 8.150 nan 0.000 0.479 140 Q N 0.603 120.473 119.800 0.117 0.000 2.394 140 Q HA 0.652 4.992 4.340 -0.000 0.000 0.273 140 Q C -1.403 174.607 176.000 0.017 0.000 1.089 140 Q CA -0.860 54.974 55.803 0.053 0.000 0.812 140 Q CB 3.034 31.780 28.738 0.013 0.000 1.353 140 Q HN 0.462 nan 8.270 nan 0.000 0.438 141 V N 2.287 122.202 119.914 0.002 0.000 2.380 141 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 141 V C -0.594 175.489 176.094 -0.018 0.000 1.015 141 V CA -0.415 61.874 62.300 -0.018 0.000 0.834 141 V CB 1.268 33.086 31.823 -0.007 0.000 1.009 141 V HN 0.969 nan 8.190 nan 0.000 0.428 142 D N 4.515 124.897 120.400 -0.031 0.000 2.716 142 D HA -0.141 4.499 4.640 -0.000 0.000 0.239 142 D C 1.278 177.565 176.300 -0.022 0.000 1.125 142 D CA 1.952 55.934 54.000 -0.030 0.000 0.681 142 D CB -1.027 39.757 40.800 -0.026 0.000 1.070 142 D HN 1.421 nan 8.370 nan 0.000 0.432 143 G N -0.381 108.406 108.800 -0.022 0.000 2.328 143 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.256 143 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.256 143 G C 0.415 175.292 174.900 -0.039 0.000 1.014 143 G CA 0.691 45.772 45.100 -0.032 0.000 0.620 143 G HN 0.603 nan 8.290 nan 0.000 0.530 144 K N 0.685 121.071 120.400 -0.023 0.000 2.201 144 K HA 0.541 4.861 4.320 -0.000 0.000 0.278 144 K C 0.195 176.787 176.600 -0.012 0.000 1.027 144 K CA -0.691 55.586 56.287 -0.016 0.000 0.909 144 K CB 2.530 35.029 32.500 -0.002 0.000 1.062 144 K HN 0.023 nan 8.250 nan 0.000 0.465 145 V N 4.213 124.117 119.914 -0.017 0.000 2.446 145 V HA -0.050 4.070 4.120 -0.000 0.000 0.276 145 V C 1.262 177.373 176.094 0.029 0.000 1.030 145 V CA 0.141 62.437 62.300 -0.006 0.000 1.033 145 V CB 0.851 32.662 31.823 -0.020 0.000 0.993 145 V HN 0.743 nan 8.190 nan 0.000 0.477 146 V N 2.530 122.478 119.914 0.057 0.000 3.565 146 V HA 0.752 4.872 4.120 -0.000 0.000 0.260 146 V C 0.594 176.772 176.094 0.140 0.000 1.231 146 V CA 0.813 63.174 62.300 0.102 0.000 1.100 146 V CB 0.117 32.011 31.823 0.119 0.000 0.807 146 V HN 0.954 nan 8.190 nan 0.000 0.454 147 A N 0.648 123.522 122.820 0.089 0.000 2.608 147 A HA 0.747 5.067 4.320 -0.000 0.000 0.292 147 A C -1.002 176.557 177.584 -0.042 0.000 1.066 147 A CA -0.290 51.752 52.037 0.008 0.000 0.676 147 A CB 1.303 20.363 19.000 0.100 0.000 1.277 147 A HN 0.626 nan 8.150 nan 0.000 0.413 148 E N 0.104 120.217 120.200 -0.145 0.000 2.416 148 E HA 0.856 5.206 4.350 -0.000 0.000 0.273 148 E C -0.654 175.864 176.600 -0.136 0.000 0.935 148 E CA -0.829 55.517 56.400 -0.091 0.000 0.784 148 E CB 2.297 31.957 29.700 -0.066 0.000 1.301 148 E HN 2.130 nan 8.360 nan 0.000 0.454 149 A N 1.224 124.002 122.820 -0.069 0.000 2.586 149 A HA 0.408 4.728 4.320 -0.000 0.000 0.296 149 A C -1.690 175.883 177.584 -0.017 0.000 1.040 149 A CA -0.797 51.199 52.037 -0.068 0.000 0.701 149 A CB 1.499 20.444 19.000 -0.092 0.000 1.277 149 A HN 0.615 nan 8.150 nan 0.000 0.413 150 E N 0.363 120.559 120.200 -0.007 0.000 2.171 150 E HA 0.637 4.987 4.350 -0.000 0.000 0.271 150 E C -1.509 175.118 176.600 0.046 0.000 0.916 150 E CA -0.537 55.880 56.400 0.029 0.000 0.774 150 E CB 1.781 31.497 29.700 0.028 0.000 1.128 150 E HN 0.465 nan 8.360 nan 0.000 0.403 151 L N 2.634 123.913 121.223 0.093 0.000 2.388 151 L HA 0.512 4.852 4.340 -0.000 0.000 0.264 151 L C -0.570 176.437 176.870 0.228 0.000 0.998 151 L CA -0.650 54.286 54.840 0.160 0.000 0.817 151 L CB 1.699 43.858 42.059 0.166 0.000 1.338 151 L HN 0.298 nan 8.230 nan 0.000 0.414 152 K N 1.414 121.957 120.400 0.237 0.000 2.345 152 K HA 0.944 5.264 4.320 -0.000 0.000 0.255 152 K C -1.425 175.228 176.600 0.089 0.000 0.934 152 K CA -0.427 55.957 56.287 0.162 0.000 0.801 152 K CB 1.989 34.557 32.500 0.114 0.000 1.137 152 K HN 0.800 nan 8.250 nan 0.000 0.424 153 A N 3.934 126.708 122.820 -0.077 0.000 2.479 153 A HA 0.699 5.019 4.320 -0.000 0.000 0.296 153 A C -1.496 176.052 177.584 -0.059 0.000 1.121 153 A CA -0.965 50.867 52.037 -0.341 0.000 0.743 153 A CB 1.739 20.077 19.000 -1.104 0.000 1.323 153 A HN 0.792 nan 8.150 nan 0.000 0.415 154 M N 2.188 121.783 119.600 -0.008 0.000 2.259 154 M HA 0.478 4.958 4.480 -0.000 0.000 0.304 154 M C -1.644 174.711 176.300 0.092 0.000 1.019 154 M CA -0.729 54.640 55.300 0.115 0.000 0.922 154 M CB 0.787 33.485 32.600 0.164 0.000 1.600 154 M HN 0.567 nan 8.290 nan 0.000 0.433 155 I N 3.893 124.548 120.570 0.141 0.000 2.519 155 I HA 0.661 4.831 4.170 -0.000 0.000 0.287 155 I C 0.322 176.526 176.117 0.145 0.000 1.047 155 I CA 0.015 61.399 61.300 0.140 0.000 1.381 155 I CB 0.791 38.925 38.000 0.223 0.000 1.417 155 I HN 0.878 nan 8.210 nan 0.000 0.540 156 A N 5.843 128.736 122.820 0.122 0.000 2.564 156 A HA 0.518 4.838 4.320 -0.000 0.000 0.291 156 A C -0.761 176.855 177.584 0.053 0.000 1.102 156 A CA -0.706 51.379 52.037 0.081 0.000 0.660 156 A CB 1.182 20.201 19.000 0.030 0.000 1.283 156 A HN 0.546 nan 8.150 nan 0.000 0.430 157 E N 1.138 121.353 120.200 0.025 0.000 2.316 157 E HA 0.188 4.538 4.350 -0.000 0.000 0.275 157 E C 0.270 176.856 176.600 -0.022 0.000 1.029 157 E CA -0.127 56.269 56.400 -0.006 0.000 0.871 157 E CB 1.112 30.807 29.700 -0.008 0.000 1.022 157 E HN 0.571 nan 8.360 nan 0.000 0.418 158 R N 1.989 122.466 120.500 -0.038 0.000 2.840 158 R HA 0.105 4.445 4.340 -0.000 0.000 0.282 158 R C 0.179 176.455 176.300 -0.039 0.000 1.133 158 R CA 0.238 56.314 56.100 -0.041 0.000 1.208 158 R CB 0.658 30.925 30.300 -0.057 0.000 1.160 158 R HN 0.534 nan 8.270 nan 0.000 0.576 159 E N 0.000 120.177 120.200 -0.038 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 159 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440