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 2z90_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSARRTESDI QGFHATPEFG GNLQKVLVDL IELSLQGKQA HWNVVGSNFR DATA SEQUENCE DLHLQLDELV DFAREGSDTI AERMRALDAV PDGRSDTVAA TTTLPEFPAF DATA SEQUENCE ERSTADVVDL ITTRINATVD TIRRVHDAVD AEDPSTADLL HGLIDGLEKQ DATA SEQUENCE AWLIRSENRK V 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 0.849 116.550 115.700 0.000 0.000 2.359 2 S HA 0.062 4.535 4.470 0.005 0.000 0.222 2 S C 2.000 176.600 174.600 0.001 0.000 1.038 2 S CA 1.951 60.151 58.200 0.000 0.000 1.051 2 S CB -0.852 62.348 63.200 0.000 0.000 0.944 2 S HN 2.048 nan 8.310 nan 0.000 0.433 3 A N 1.573 124.394 122.820 0.001 0.000 2.169 3 A HA 0.264 4.587 4.320 0.005 0.000 0.212 3 A C 1.210 178.795 177.584 0.001 0.000 1.153 3 A CA -0.314 51.724 52.037 0.001 0.000 0.756 3 A CB -0.371 18.629 19.000 0.001 0.000 0.813 3 A HN 0.481 nan 8.150 nan 0.000 0.471 4 R N 0.831 121.331 120.500 0.001 0.000 2.585 4 R HA 0.141 4.484 4.340 0.005 0.000 0.275 4 R C -0.319 175.982 176.300 0.002 0.000 1.018 4 R CA 0.223 56.324 56.100 0.002 0.000 1.072 4 R CB 0.323 30.624 30.300 0.001 0.000 0.953 4 R HN 0.409 nan 8.270 nan 0.000 0.419 5 R N 1.277 121.778 120.500 0.003 0.000 2.441 5 R HA 0.107 4.450 4.340 0.005 0.000 0.284 5 R C 1.271 177.572 176.300 0.003 0.000 1.070 5 R CA 0.379 56.481 56.100 0.003 0.000 1.047 5 R CB 0.701 31.003 30.300 0.004 0.000 1.016 5 R HN 0.784 nan 8.270 nan 0.000 0.477 6 T N 0.499 115.054 114.554 0.002 0.000 3.081 6 T HA 0.066 4.419 4.350 0.005 0.000 0.250 6 T C 0.885 175.586 174.700 0.002 0.000 1.100 6 T CA 0.590 62.691 62.100 0.002 0.000 1.038 6 T CB -0.106 68.762 68.868 0.001 0.000 0.962 6 T HN 0.714 nan 8.240 nan 0.000 0.516 7 E N 0.754 120.956 120.200 0.003 0.000 2.502 7 E HA 0.536 4.889 4.350 0.005 0.000 0.261 7 E C 1.285 177.887 176.600 0.004 0.000 0.974 7 E CA 0.214 56.616 56.400 0.003 0.000 0.936 7 E CB -0.404 nan 29.700 nan 0.000 0.926 7 E HN 0.716 nan 8.360 nan 0.000 0.459 8 S N 0.257 115.959 115.700 0.004 0.000 2.492 8 S HA 0.428 4.901 4.470 0.005 0.000 0.218 8 S C 1.161 175.764 174.600 0.006 0.000 1.016 8 S CA 1.184 59.386 58.200 0.004 0.000 0.916 8 S CB 0.211 nan 63.200 nan 0.000 0.791 8 S HN 1.262 nan 8.310 nan 0.000 0.513 9 D N 0.056 120.460 120.400 0.007 0.000 2.402 9 D HA 0.631 5.274 4.640 0.005 0.000 0.252 9 D C -0.764 175.544 176.300 0.014 0.000 1.294 9 D CA 0.151 54.157 54.000 0.010 0.000 0.948 9 D CB 0.201 41.006 40.800 0.009 0.000 1.202 9 D HN 0.885 nan 8.370 nan 0.000 0.561 10 I N 1.527 122.108 120.570 0.018 0.000 2.354 10 I HA 0.693 4.866 4.170 0.005 0.000 0.286 10 I C 0.425 176.565 176.117 0.038 0.000 1.007 10 I CA -0.861 60.453 61.300 0.024 0.000 1.167 10 I CB 0.767 38.779 38.000 0.021 0.000 1.320 10 I HN 0.596 nan 8.210 nan 0.000 0.458 11 Q N 3.819 123.652 119.800 0.055 0.000 2.368 11 Q HA 0.621 4.964 4.340 0.005 0.000 0.237 11 Q C 0.805 176.868 176.000 0.104 0.000 0.987 11 Q CA 0.097 55.960 55.803 0.101 0.000 0.896 11 Q CB 1.315 30.146 28.738 0.155 0.000 1.241 11 Q HN 0.951 nan 8.270 nan 0.000 0.485 12 G N 0.154 109.005 108.800 0.085 0.000 2.531 12 G HA2 0.355 4.319 3.960 0.005 0.000 0.313 12 G HA3 0.355 4.319 3.960 0.005 0.000 0.313 12 G C -1.209 173.744 174.900 0.088 0.000 1.238 12 G CA -0.712 44.420 45.100 0.054 0.000 0.994 12 G HN 0.524 nan 8.290 nan 0.000 0.493 13 F N 0.594 120.515 119.950 -0.048 0.000 2.602 13 F HA 0.249 4.779 4.527 0.005 0.000 0.385 13 F C 0.318 176.049 175.800 -0.114 0.000 1.063 13 F CA 0.131 58.111 58.000 -0.034 0.000 1.233 13 F CB 0.297 39.246 39.000 -0.086 0.000 1.067 13 F HN 0.342 nan 8.300 nan 0.000 0.564 14 H N 4.222 123.003 119.070 -0.482 0.000 2.457 14 H HA 0.590 5.149 4.556 0.005 0.000 0.335 14 H C -0.163 174.912 175.328 -0.422 0.000 1.115 14 H CA -0.403 55.472 56.048 -0.289 0.000 1.219 14 H CB 1.366 30.993 29.762 -0.226 0.000 1.471 14 H HN 0.750 nan 8.280 nan 0.000 0.491 15 A N 2.160 124.956 122.820 -0.040 0.000 2.340 15 A HA 0.411 4.734 4.320 0.005 0.000 0.268 15 A C 0.552 178.156 177.584 0.033 0.000 1.100 15 A CA -0.351 51.668 52.037 -0.031 0.000 0.803 15 A CB -0.085 nan 19.000 nan 0.000 1.043 15 A HN 0.829 nan 8.150 nan 0.000 0.488 16 T N 0.001 114.579 114.554 0.041 0.000 2.813 16 T HA 0.343 4.697 4.350 0.005 0.000 0.297 16 T C -1.905 172.878 174.700 0.138 0.000 1.036 16 T CA -1.079 61.062 62.100 0.068 0.000 1.044 16 T CB 0.455 69.362 68.868 0.064 0.000 0.993 16 T HN 0.335 nan 8.240 nan 0.000 0.535 17 P HA -0.058 nan 4.420 nan 0.000 0.221 17 P C 1.313 178.661 177.300 0.079 0.000 1.145 17 P CA 0.895 64.037 63.100 0.070 0.000 0.795 17 P CB 0.136 31.859 31.700 0.039 0.000 0.775 18 E N -1.462 118.797 120.200 0.099 0.000 2.060 18 E HA -0.136 4.218 4.350 0.005 0.000 0.189 18 E C 1.790 178.462 176.600 0.120 0.000 0.974 18 E CA 0.422 56.877 56.400 0.092 0.000 0.808 18 E CB -0.521 29.233 29.700 0.090 0.000 0.768 18 E HN 0.099 nan 8.360 nan 0.000 0.453 19 F N 1.280 121.245 119.950 0.024 0.000 2.095 19 F HA -0.068 4.463 4.527 0.006 0.000 0.298 19 F C 1.995 177.808 175.800 0.021 0.000 1.104 19 F CA 2.185 60.202 58.000 0.029 0.000 1.232 19 F CB -0.642 38.393 39.000 0.058 0.000 0.987 19 F HN 0.095 nan 8.300 nan 0.000 0.475 20 G N -0.570 108.317 108.800 0.145 0.000 2.422 20 G HA2 -0.186 3.777 3.960 0.005 0.000 0.218 20 G HA3 -0.186 3.777 3.960 0.005 0.000 0.218 20 G C 1.891 176.756 174.900 -0.058 0.000 1.146 20 G CA 0.634 45.748 45.100 0.024 0.000 0.769 20 G HN 0.623 nan 8.290 nan 0.000 0.547 21 G N 0.645 109.431 108.800 -0.024 0.000 2.422 21 G HA2 -0.191 3.772 3.960 0.005 0.000 0.218 21 G HA3 -0.191 3.772 3.960 0.005 0.000 0.218 21 G C 1.710 176.567 174.900 -0.072 0.000 1.140 21 G CA 0.828 45.908 45.100 -0.034 0.000 0.775 21 G HN 0.369 nan 8.290 nan 0.000 0.545 22 N N 0.217 118.848 118.700 -0.115 0.000 2.331 22 N HA 0.053 4.796 4.740 0.005 0.000 0.180 22 N C 2.133 177.524 175.510 -0.199 0.000 1.019 22 N CA 0.410 53.374 53.050 -0.143 0.000 0.881 22 N CB -0.051 38.348 38.487 -0.148 0.000 0.972 22 N HN 0.297 nan 8.380 nan 0.000 0.435 23 L N 0.226 121.280 121.223 -0.282 0.000 2.341 23 L HA -0.015 4.328 4.340 0.005 0.000 0.214 23 L C 2.282 179.068 176.870 -0.140 0.000 1.115 23 L CA 0.442 55.131 54.840 -0.252 0.000 0.820 23 L CB -0.144 41.713 42.059 -0.337 0.000 0.944 23 L HN 0.062 nan 8.230 nan 0.000 0.452 24 Q N 1.141 120.876 119.800 -0.109 0.000 2.119 24 Q HA -0.188 4.155 4.340 0.005 0.000 0.201 24 Q C 1.994 177.962 176.000 -0.054 0.000 0.972 24 Q CA 1.693 57.457 55.803 -0.066 0.000 0.847 24 Q CB 0.054 28.765 28.738 -0.045 0.000 0.903 24 Q HN 0.285 nan 8.270 nan 0.000 0.433 25 K N -0.921 119.445 120.400 -0.056 0.000 2.057 25 K HA -0.076 4.247 4.320 0.005 0.000 0.207 25 K C 1.997 178.573 176.600 -0.040 0.000 1.049 25 K CA 1.393 57.656 56.287 -0.040 0.000 0.931 25 K CB -0.120 32.359 32.500 -0.036 0.000 0.714 25 K HN 0.040 nan 8.250 nan 0.000 0.440 26 V N 1.449 121.330 119.914 -0.056 0.000 2.307 26 V HA -0.225 3.899 4.120 0.005 0.000 0.245 26 V C 2.137 178.202 176.094 -0.049 0.000 1.045 26 V CA 1.368 63.638 62.300 -0.050 0.000 1.024 26 V CB -0.375 31.407 31.823 -0.069 0.000 0.651 26 V HN 0.240 nan 8.190 nan 0.000 0.449 27 L N 1.021 122.209 121.223 -0.059 0.000 1.971 27 L HA -0.181 4.162 4.340 0.005 0.000 0.215 27 L C 2.561 179.405 176.870 -0.042 0.000 1.072 27 L CA 2.760 57.568 54.840 -0.054 0.000 0.758 27 L CB -0.662 41.365 42.059 -0.053 0.000 0.889 27 L HN 0.331 nan 8.230 nan 0.000 0.433 28 V N -3.270 116.624 119.914 -0.034 0.000 2.392 28 V HA -0.236 3.887 4.120 0.005 0.000 0.249 28 V C 2.077 178.157 176.094 -0.022 0.000 1.059 28 V CA 2.034 64.319 62.300 -0.025 0.000 1.051 28 V CB -1.216 30.596 31.823 -0.019 0.000 0.658 28 V HN 0.424 nan 8.190 nan 0.000 0.455 29 D N 0.349 120.737 120.400 -0.020 0.000 2.224 29 D HA 0.022 4.665 4.640 0.005 0.000 0.205 29 D C 2.145 178.434 176.300 -0.018 0.000 0.965 29 D CA 1.148 55.140 54.000 -0.013 0.000 0.852 29 D CB -0.122 40.675 40.800 -0.006 0.000 0.947 29 D HN 0.449 nan 8.370 nan 0.000 0.494 30 L N 0.330 121.536 121.223 -0.027 0.000 2.093 30 L HA -0.076 4.267 4.340 0.005 0.000 0.208 30 L C 2.348 179.190 176.870 -0.045 0.000 1.085 30 L CA 0.638 55.457 54.840 -0.035 0.000 0.755 30 L CB -0.133 41.894 42.059 -0.053 0.000 0.904 30 L HN 0.017 nan 8.230 nan 0.000 0.435 31 I N -1.053 119.491 120.570 -0.044 0.000 2.286 31 I HA -0.199 3.974 4.170 0.005 0.000 0.245 31 I C 2.591 178.680 176.117 -0.046 0.000 1.104 31 I CA 0.753 62.025 61.300 -0.046 0.000 1.397 31 I CB -0.283 37.695 38.000 -0.037 0.000 1.072 31 I HN 0.219 nan 8.210 nan 0.000 0.417 32 E N 0.927 121.107 120.200 -0.034 0.000 2.051 32 E HA -0.233 4.120 4.350 0.005 0.000 0.192 32 E C 2.152 178.721 176.600 -0.052 0.000 0.991 32 E CA 1.281 57.663 56.400 -0.030 0.000 0.799 32 E CB -0.354 29.340 29.700 -0.010 0.000 0.748 32 E HN 0.264 nan 8.360 nan 0.000 0.449 33 L N 0.975 122.170 121.223 -0.047 0.000 2.042 33 L HA -0.174 4.169 4.340 0.005 0.000 0.210 33 L C 2.266 179.069 176.870 -0.112 0.000 1.076 33 L CA 1.803 56.606 54.840 -0.062 0.000 0.749 33 L CB -0.708 41.331 42.059 -0.032 0.000 0.893 33 L HN -0.040 nan 8.230 nan 0.000 0.432 34 S N -0.757 114.880 115.700 -0.105 0.000 2.382 34 S HA -0.108 4.365 4.470 0.005 0.000 0.228 34 S C 1.894 176.381 174.600 -0.189 0.000 1.027 34 S CA 1.482 59.599 58.200 -0.139 0.000 0.991 34 S CB -0.347 62.788 63.200 -0.108 0.000 0.823 34 S HN 0.441 nan 8.310 nan 0.000 0.469 35 L N 1.139 122.271 121.223 -0.152 0.000 2.109 35 L HA -0.063 4.280 4.340 0.005 0.000 0.207 35 L C 2.641 179.356 176.870 -0.257 0.000 1.086 35 L CA 0.967 55.711 54.840 -0.160 0.000 0.760 35 L CB -0.473 41.542 42.059 -0.073 0.000 0.910 35 L HN 0.313 nan 8.230 nan 0.000 0.437 36 Q N -0.210 119.429 119.800 -0.268 0.000 2.230 36 Q HA -0.074 4.269 4.340 0.005 0.000 0.202 36 Q C 2.304 177.926 176.000 -0.629 0.000 0.963 36 Q CA 1.204 56.723 55.803 -0.473 0.000 0.866 36 Q CB -0.241 28.317 28.738 -0.300 0.000 0.931 36 Q HN 0.593 nan 8.270 nan 0.000 0.452 37 G N 1.720 110.269 108.800 -0.418 0.000 2.404 37 G HA2 -0.223 3.740 3.960 0.005 0.000 0.215 37 G HA3 -0.223 3.740 3.960 0.005 0.000 0.215 37 G C 1.545 176.147 174.900 -0.498 0.000 1.174 37 G CA 0.445 45.312 45.100 -0.390 0.000 0.780 37 G HN 0.072 nan 8.290 nan 0.000 0.537 38 K N 0.247 120.275 120.400 -0.620 0.000 2.057 38 K HA -0.065 4.258 4.320 0.005 0.000 0.206 38 K C 2.476 178.318 176.600 -1.262 0.000 1.050 38 K CA 1.360 57.020 56.287 -1.045 0.000 0.935 38 K CB -0.533 31.274 32.500 -1.156 0.000 0.715 38 K HN 0.400 nan 8.250 nan 0.000 0.439 39 Q N 0.860 120.187 119.800 -0.789 0.000 2.061 39 Q HA -0.107 4.237 4.340 0.005 0.000 0.204 39 Q C 1.891 177.756 176.000 -0.225 0.000 0.984 39 Q CA 2.125 57.739 55.803 -0.315 0.000 0.846 39 Q CB -0.316 28.262 28.738 -0.266 0.000 0.902 39 Q HN 0.291 nan 8.270 nan 0.000 0.421 40 A N -0.695 121.827 122.820 -0.496 0.000 1.898 40 A HA -0.221 4.102 4.320 0.005 0.000 0.216 40 A C 1.958 179.535 177.584 -0.012 0.000 1.181 40 A CA 1.777 53.708 52.037 -0.178 0.000 0.620 40 A CB -1.098 17.750 19.000 -0.252 0.000 0.819 40 A HN 0.708 nan 8.150 nan 0.000 0.442 41 H N -1.559 117.345 119.070 -0.276 0.000 2.353 41 H HA -0.207 4.352 4.556 0.005 0.000 0.298 41 H C 1.785 177.186 175.328 0.122 0.000 1.103 41 H CA 2.472 58.384 56.048 -0.226 0.000 1.293 41 H CB -0.170 29.279 29.762 -0.522 0.000 1.372 41 H HN 0.637 nan 8.280 nan 0.000 0.501 42 W N 0.422 121.787 121.300 0.109 0.000 2.444 42 W HA 0.034 4.696 4.660 0.004 0.000 0.308 42 W C 1.640 178.247 176.519 0.146 0.000 1.183 42 W CA 0.516 57.924 57.345 0.105 0.000 1.340 42 W CB -0.910 28.617 29.460 0.111 0.000 1.138 42 W HN 0.280 nan 8.180 nan 0.000 0.510 43 N N 0.258 119.200 118.700 0.403 0.000 2.398 43 N HA -0.017 4.726 4.740 0.005 0.000 0.188 43 N C 0.394 176.079 175.510 0.293 0.000 1.122 43 N CA 0.133 53.376 53.050 0.322 0.000 0.866 43 N CB 0.255 38.937 38.487 0.325 0.000 0.970 43 N HN -0.176 nan 8.380 nan 0.000 0.462 44 V N 1.696 121.797 119.914 0.312 0.000 2.637 44 V HA 0.257 4.380 4.120 0.005 0.000 0.296 44 V C 0.034 176.370 176.094 0.402 0.000 1.046 44 V CA -0.208 62.274 62.300 0.304 0.000 1.066 44 V CB 0.842 32.805 31.823 0.234 0.000 0.968 44 V HN 0.054 nan 8.190 nan 0.000 0.483 45 V N 3.821 123.905 119.914 0.284 0.000 3.188 45 V HA 1.127 5.250 4.120 0.005 0.000 0.305 45 V C 0.020 176.208 176.094 0.157 0.000 1.232 45 V CA 0.048 62.462 62.300 0.190 0.000 1.043 45 V CB 1.092 32.942 31.823 0.045 0.000 1.068 45 V HN 2.229 nan 8.190 nan 0.000 0.439 46 G N 0.595 109.451 108.800 0.093 0.000 2.483 46 G HA2 0.089 4.052 3.960 0.005 0.000 0.521 46 G HA3 0.089 4.052 3.960 0.005 0.000 0.521 46 G C -0.246 174.719 174.900 0.110 0.000 1.278 46 G CA -0.361 44.787 45.100 0.080 0.000 0.965 46 G HN 1.691 nan 8.290 nan 0.000 0.504 47 S N 0.544 116.289 115.700 0.075 0.000 2.626 47 S HA 0.252 4.725 4.470 0.005 0.000 0.303 47 S C 1.151 175.804 174.600 0.089 0.000 1.256 47 S CA 1.482 59.723 58.200 0.069 0.000 1.069 47 S CB 0.141 63.367 63.200 0.044 0.000 0.807 47 S HN 2.057 nan 8.310 nan 0.000 0.500 48 N N 1.296 120.051 118.700 0.091 0.000 2.740 48 N HA -0.231 4.512 4.740 0.005 0.000 0.248 48 N C 0.171 175.743 175.510 0.104 0.000 1.062 48 N CA 0.850 53.947 53.050 0.079 0.000 0.704 48 N CB -1.660 36.848 38.487 0.035 0.000 0.968 48 N HN 0.625 nan 8.380 nan 0.000 0.547 49 F N 0.505 120.461 119.950 0.010 0.000 2.126 49 F HA -0.076 4.454 4.527 0.005 0.000 0.299 49 F C 2.312 178.135 175.800 0.038 0.000 1.096 49 F CA 2.107 60.117 58.000 0.016 0.000 1.255 49 F CB -0.272 38.720 39.000 -0.014 0.000 0.997 49 F HN 0.302 nan 8.300 nan 0.000 0.479 50 R N 0.459 120.912 120.500 -0.078 0.000 2.070 50 R HA -0.188 4.155 4.340 0.005 0.000 0.233 50 R C 2.084 178.297 176.300 -0.145 0.000 1.137 50 R CA 2.097 58.093 56.100 -0.174 0.000 0.945 50 R CB -0.701 29.636 30.300 0.061 0.000 0.845 50 R HN 0.264 nan 8.270 nan 0.000 0.430 51 D N 0.305 120.659 120.400 -0.076 0.000 2.133 51 D HA -0.185 4.458 4.640 0.005 0.000 0.195 51 D C 1.761 178.000 176.300 -0.101 0.000 0.997 51 D CA 1.067 55.023 54.000 -0.072 0.000 0.840 51 D CB -0.062 40.706 40.800 -0.054 0.000 0.947 51 D HN 0.161 nan 8.370 nan 0.000 0.452 52 L N -0.199 120.953 121.223 -0.119 0.000 2.179 52 L HA -0.070 4.273 4.340 0.005 0.000 0.208 52 L C 2.148 178.941 176.870 -0.129 0.000 1.096 52 L CA 1.484 56.258 54.840 -0.109 0.000 0.779 52 L CB -0.648 41.370 42.059 -0.067 0.000 0.922 52 L HN 0.079 nan 8.230 nan 0.000 0.443 53 H N -0.999 117.837 119.070 -0.390 0.000 2.387 53 H HA -0.143 4.416 4.556 0.005 0.000 0.299 53 H C 1.984 177.272 175.328 -0.066 0.000 1.099 53 H CA 2.201 58.003 56.048 -0.410 0.000 1.315 53 H CB -0.016 29.177 29.762 -0.949 0.000 1.380 53 H HN 0.345 nan 8.280 nan 0.000 0.513 54 L N -0.570 120.585 121.223 -0.114 0.000 2.095 54 L HA -0.074 4.269 4.340 0.005 0.000 0.204 54 L C 2.556 179.353 176.870 -0.121 0.000 1.080 54 L CA 1.080 55.859 54.840 -0.102 0.000 0.759 54 L CB -0.342 41.688 42.059 -0.047 0.000 0.914 54 L HN 0.279 nan 8.230 nan 0.000 0.439 55 Q N 0.626 120.358 119.800 -0.115 0.000 2.124 55 Q HA -0.152 4.191 4.340 0.005 0.000 0.202 55 Q C 2.139 178.058 176.000 -0.134 0.000 0.977 55 Q CA 1.596 57.326 55.803 -0.123 0.000 0.850 55 Q CB -0.276 28.387 28.738 -0.125 0.000 0.901 55 Q HN 0.435 nan 8.270 nan 0.000 0.429 56 L N 0.081 121.224 121.223 -0.133 0.000 2.131 56 L HA -0.187 4.156 4.340 0.005 0.000 0.210 56 L C 1.835 178.549 176.870 -0.259 0.000 1.092 56 L CA 1.253 55.996 54.840 -0.160 0.000 0.759 56 L CB -0.384 41.606 42.059 -0.115 0.000 0.903 56 L HN 0.219 nan 8.230 nan 0.000 0.435 57 D N -0.021 120.175 120.400 -0.339 0.000 2.144 57 D HA -0.156 4.487 4.640 0.005 0.000 0.200 57 D C 2.142 178.300 176.300 -0.238 0.000 0.978 57 D CA 0.966 54.702 54.000 -0.440 0.000 0.833 57 D CB 0.125 40.629 40.800 -0.493 0.000 0.961 57 D HN 0.326 nan 8.370 nan 0.000 0.470 58 E N 0.152 120.254 120.200 -0.164 0.000 2.110 58 E HA -0.126 4.227 4.350 0.005 0.000 0.193 58 E C 2.212 178.779 176.600 -0.055 0.000 0.988 58 E CA 0.169 56.513 56.400 -0.093 0.000 0.804 58 E CB 0.003 29.651 29.700 -0.087 0.000 0.745 58 E HN 0.275 nan 8.360 nan 0.000 0.458 59 L N 0.880 122.050 121.223 -0.087 0.000 2.017 59 L HA -0.184 4.159 4.340 0.005 0.000 0.208 59 L C 2.359 179.215 176.870 -0.024 0.000 1.073 59 L CA 1.180 55.992 54.840 -0.046 0.000 0.745 59 L CB -0.170 41.837 42.059 -0.087 0.000 0.894 59 L HN 0.055 nan 8.230 nan 0.000 0.432 60 V N 0.140 119.983 119.914 -0.118 0.000 2.343 60 V HA -0.300 3.823 4.120 0.005 0.000 0.247 60 V C 2.219 178.262 176.094 -0.085 0.000 1.051 60 V CA 2.003 64.221 62.300 -0.138 0.000 1.036 60 V CB -0.697 30.978 31.823 -0.246 0.000 0.654 60 V HN 0.491 nan 8.190 nan 0.000 0.451 61 D N -0.478 119.880 120.400 -0.070 0.000 2.123 61 D HA -0.200 4.444 4.640 0.005 0.000 0.196 61 D C 1.923 178.228 176.300 0.009 0.000 0.992 61 D CA 1.437 55.415 54.000 -0.037 0.000 0.833 61 D CB -0.270 40.517 40.800 -0.022 0.000 0.954 61 D HN 0.470 nan 8.370 nan 0.000 0.455 62 F N 1.531 121.434 119.950 -0.078 0.000 2.146 62 F HA -0.056 4.474 4.527 0.005 0.000 0.298 62 F C 2.269 178.036 175.800 -0.054 0.000 1.096 62 F CA 1.212 59.179 58.000 -0.056 0.000 1.275 62 F CB -0.174 38.798 39.000 -0.047 0.000 1.008 62 F HN -0.086 nan 8.300 nan 0.000 0.480 63 A N 0.394 123.219 122.820 0.008 0.000 1.898 63 A HA -0.164 4.159 4.320 0.005 0.000 0.216 63 A C 2.329 179.830 177.584 -0.139 0.000 1.181 63 A CA 1.586 53.582 52.037 -0.070 0.000 0.620 63 A CB -0.671 18.313 19.000 -0.027 0.000 0.819 63 A HN 0.403 nan 8.150 nan 0.000 0.442 64 R N -0.788 119.641 120.500 -0.119 0.000 2.081 64 R HA -0.097 4.246 4.340 0.005 0.000 0.235 64 R C 2.522 178.737 176.300 -0.140 0.000 1.131 64 R CA 1.757 57.789 56.100 -0.113 0.000 0.960 64 R CB -0.457 29.788 30.300 -0.091 0.000 0.856 64 R HN 0.689 nan 8.270 nan 0.000 0.436 65 E N 0.436 120.524 120.200 -0.187 0.000 2.106 65 E HA -0.061 4.293 4.350 0.005 0.000 0.192 65 E C 2.025 178.468 176.600 -0.262 0.000 0.984 65 E CA 1.182 57.457 56.400 -0.208 0.000 0.806 65 E CB -1.075 28.486 29.700 -0.231 0.000 0.750 65 E HN 0.574 nan 8.360 nan 0.000 0.458 66 G N 1.156 109.733 108.800 -0.370 0.000 2.421 66 G HA2 -0.244 3.719 3.960 0.005 0.000 0.216 66 G HA3 -0.244 3.719 3.960 0.005 0.000 0.216 66 G C 2.276 177.064 174.900 -0.186 0.000 1.171 66 G CA 2.466 47.366 45.100 -0.333 0.000 0.775 66 G HN 0.839 nan 8.290 nan 0.000 0.543 67 S N 0.631 116.241 115.700 -0.149 0.000 2.382 67 S HA -0.154 4.319 4.470 0.005 0.000 0.228 67 S C 1.869 176.415 174.600 -0.089 0.000 1.027 67 S CA 1.886 60.024 58.200 -0.102 0.000 0.991 67 S CB -0.386 62.764 63.200 -0.083 0.000 0.823 67 S HN 0.384 nan 8.310 nan 0.000 0.469 68 D N 1.210 121.552 120.400 -0.096 0.000 2.117 68 D HA -0.055 4.588 4.640 0.005 0.000 0.198 68 D C 1.934 178.191 176.300 -0.072 0.000 0.982 68 D CA 1.703 55.658 54.000 -0.075 0.000 0.828 68 D CB -0.449 40.308 40.800 -0.073 0.000 0.967 68 D HN 0.424 nan 8.370 nan 0.000 0.464 69 T N 0.468 114.966 114.554 -0.093 0.000 2.674 69 T HA -0.116 4.237 4.350 0.005 0.000 0.265 69 T C 1.861 176.521 174.700 -0.067 0.000 1.039 69 T CA 0.887 62.937 62.100 -0.082 0.000 1.150 69 T CB -0.106 68.697 68.868 -0.108 0.000 0.864 69 T HN 0.143 nan 8.240 nan 0.000 0.427 70 I N 1.711 122.234 120.570 -0.078 0.000 2.179 70 I HA -0.114 4.059 4.170 0.005 0.000 0.242 70 I C 2.979 179.063 176.117 -0.055 0.000 1.088 70 I CA 1.273 62.530 61.300 -0.072 0.000 1.357 70 I CB -1.703 36.245 38.000 -0.086 0.000 1.051 70 I HN 0.186 nan 8.210 nan 0.000 0.409 71 A N 0.598 123.386 122.820 -0.053 0.000 1.908 71 A HA -0.210 4.113 4.320 0.005 0.000 0.218 71 A C 2.192 179.762 177.584 -0.023 0.000 1.181 71 A CA 1.641 53.655 52.037 -0.037 0.000 0.627 71 A CB -0.631 18.347 19.000 -0.038 0.000 0.818 71 A HN 0.530 nan 8.150 nan 0.000 0.445 72 E N -1.248 118.937 120.200 -0.026 0.000 2.285 72 E HA -0.125 4.228 4.350 0.005 0.000 0.194 72 E C 2.104 178.702 176.600 -0.004 0.000 0.997 72 E CA 0.672 57.063 56.400 -0.016 0.000 0.845 72 E CB -0.054 29.632 29.700 -0.023 0.000 0.782 72 E HN 0.419 nan 8.360 nan 0.000 0.491 73 R N 0.963 121.462 120.500 -0.002 0.000 2.189 73 R HA 0.019 4.362 4.340 0.005 0.000 0.218 73 R C 1.837 178.179 176.300 0.070 0.000 1.074 73 R CA 1.083 57.200 56.100 0.028 0.000 0.991 73 R CB -0.141 30.172 30.300 0.022 0.000 0.883 73 R HN 0.143 nan 8.270 nan 0.000 0.457 74 M N -0.392 119.235 119.600 0.045 0.000 2.160 74 M HA -0.038 4.445 4.480 0.005 0.000 0.264 74 M C 1.939 178.274 176.300 0.058 0.000 1.073 74 M CA 1.232 56.574 55.300 0.069 0.000 1.142 74 M CB -0.120 32.493 32.600 0.023 0.000 1.358 74 M HN -0.059 nan 8.290 nan 0.000 0.422 75 R N 0.662 121.178 120.500 0.027 0.000 2.083 75 R HA -0.083 4.260 4.340 0.005 0.000 0.237 75 R C 2.244 178.548 176.300 0.007 0.000 1.137 75 R CA 1.808 57.916 56.100 0.013 0.000 0.951 75 R CB -1.474 28.827 30.300 0.002 0.000 0.851 75 R HN 0.425 nan 8.270 nan 0.000 0.434 76 A N 1.251 124.078 122.820 0.011 0.000 1.908 76 A HA -0.104 4.219 4.320 0.005 0.000 0.218 76 A C 2.066 179.646 177.584 -0.007 0.000 1.181 76 A CA 1.234 53.271 52.037 -0.000 0.000 0.627 76 A CB -0.529 18.476 19.000 0.007 0.000 0.818 76 A HN 0.247 nan 8.150 nan 0.000 0.445 77 L N -0.850 120.398 121.223 0.043 0.000 2.672 77 L HA 0.089 4.433 4.340 0.005 0.000 0.236 77 L C 0.634 177.510 176.870 0.010 0.000 1.186 77 L CA 0.540 55.414 54.840 0.056 0.000 0.977 77 L CB -0.380 41.792 42.059 0.188 0.000 1.203 77 L HN 0.506 nan 8.230 nan 0.000 0.448 78 D N -0.350 120.035 120.400 -0.024 0.000 3.090 78 D HA -0.178 4.465 4.640 0.005 0.000 0.215 78 D C 0.336 176.668 176.300 0.052 0.000 1.140 78 D CA 0.932 54.929 54.000 -0.005 0.000 0.937 78 D CB -0.394 40.393 40.800 -0.022 0.000 1.108 78 D HN 0.416 nan 8.370 nan 0.000 0.420 79 A N -0.702 122.159 122.820 0.068 0.000 2.269 79 A HA 0.713 5.037 4.320 0.005 0.000 0.319 79 A C -0.016 177.592 177.584 0.041 0.000 1.110 79 A CA -0.202 51.878 52.037 0.071 0.000 0.847 79 A CB 1.643 20.705 19.000 0.104 0.000 1.161 79 A HN 0.427 nan 8.150 nan 0.000 0.497 80 V N 3.316 123.249 119.914 0.030 0.000 2.349 80 V HA 0.381 4.504 4.120 0.005 0.000 0.284 80 V C -2.058 174.041 176.094 0.007 0.000 1.014 80 V CA -1.100 61.210 62.300 0.016 0.000 0.826 80 V CB 1.003 32.835 31.823 0.015 0.000 1.009 80 V HN 0.924 nan 8.190 nan 0.000 0.431 81 P HA 0.370 nan 4.420 nan 0.000 0.274 81 P C -1.199 176.095 177.300 -0.010 0.000 1.246 81 P CA -0.141 62.952 63.100 -0.011 0.000 0.795 81 P CB 1.413 33.102 31.700 -0.017 0.000 1.006 82 D N 0.008 120.401 120.400 -0.013 0.000 2.402 82 D HA 0.359 5.003 4.640 0.005 0.000 0.252 82 D C 0.347 176.639 176.300 -0.014 0.000 1.294 82 D CA -0.492 53.502 54.000 -0.010 0.000 0.948 82 D CB 0.309 41.104 40.800 -0.007 0.000 1.202 82 D HN 0.463 nan 8.370 nan 0.000 0.561 83 G N 2.964 111.755 108.800 -0.014 0.000 3.805 83 G HA2 0.123 4.086 3.960 0.005 0.000 0.290 83 G HA3 0.123 4.086 3.960 0.005 0.000 0.290 83 G C 0.467 175.361 174.900 -0.011 0.000 1.077 83 G CA -0.442 44.648 45.100 -0.016 0.000 0.852 83 G HN 0.241 nan 8.290 nan 0.000 0.531 84 R N 0.579 121.075 120.500 -0.007 0.000 2.539 84 R HA 0.259 4.602 4.340 0.005 0.000 0.275 84 R C 1.879 178.178 176.300 -0.001 0.000 1.077 84 R CA 0.398 56.497 56.100 -0.002 0.000 1.097 84 R CB 1.048 31.348 30.300 -0.001 0.000 1.018 84 R HN 0.287 nan 8.270 nan 0.000 0.483 85 S N 1.611 117.313 115.700 0.003 0.000 2.359 85 S HA -0.257 4.216 4.470 0.005 0.000 0.223 85 S C 1.180 175.783 174.600 0.006 0.000 1.039 85 S CA 1.665 59.868 58.200 0.006 0.000 1.042 85 S CB -0.358 62.848 63.200 0.011 0.000 0.915 85 S HN 0.627 nan 8.310 nan 0.000 0.439 86 D N 1.435 121.838 120.400 0.006 0.000 2.126 86 D HA -0.117 4.527 4.640 0.005 0.000 0.190 86 D C 2.088 178.391 176.300 0.004 0.000 1.001 86 D CA 2.019 56.023 54.000 0.006 0.000 0.841 86 D CB -0.651 40.152 40.800 0.006 0.000 0.949 86 D HN 0.494 nan 8.370 nan 0.000 0.446 87 T N 1.134 115.689 114.554 0.002 0.000 2.708 87 T HA -0.104 4.249 4.350 0.005 0.000 0.266 87 T C 2.350 177.050 174.700 -0.001 0.000 1.037 87 T CA 0.737 62.837 62.100 -0.000 0.000 1.146 87 T CB -0.364 68.502 68.868 -0.003 0.000 0.865 87 T HN -0.033 nan 8.240 nan 0.000 0.435 88 V N 1.859 121.771 119.914 -0.002 0.000 2.255 88 V HA -0.224 3.899 4.120 0.005 0.000 0.247 88 V C 2.903 178.998 176.094 0.001 0.000 1.051 88 V CA 1.884 64.182 62.300 -0.004 0.000 1.018 88 V CB -1.302 30.517 31.823 -0.006 0.000 0.641 88 V HN 0.545 nan 8.190 nan 0.000 0.445 89 A N -0.060 122.763 122.820 0.005 0.000 1.877 89 A HA -0.119 4.204 4.320 0.005 0.000 0.216 89 A C 2.342 179.931 177.584 0.008 0.000 1.186 89 A CA 2.212 54.255 52.037 0.009 0.000 0.620 89 A CB -0.799 18.208 19.000 0.012 0.000 0.822 89 A HN 0.618 nan 8.150 nan 0.000 0.443 90 A N -1.030 121.793 122.820 0.006 0.000 2.119 90 A HA 0.094 4.417 4.320 0.005 0.000 0.216 90 A C 2.058 179.645 177.584 0.004 0.000 1.152 90 A CA 2.065 54.105 52.037 0.006 0.000 0.708 90 A CB -0.629 18.374 19.000 0.005 0.000 0.805 90 A HN 0.824 nan 8.150 nan 0.000 0.460 91 T N -4.991 109.564 114.554 0.002 0.000 3.043 91 T HA 0.197 4.551 4.350 0.005 0.000 0.272 91 T C 0.710 175.410 174.700 0.000 0.000 0.990 91 T CA 0.608 62.708 62.100 0.000 0.000 0.897 91 T CB -0.398 68.469 68.868 -0.003 0.000 1.111 91 T HN 0.180 nan 8.240 nan 0.000 0.529 92 T N 2.297 116.853 114.554 0.002 0.000 2.898 92 T HA 0.317 4.670 4.350 0.005 0.000 0.301 92 T C 1.529 176.233 174.700 0.007 0.000 1.049 92 T CA 0.658 62.760 62.100 0.003 0.000 1.095 92 T CB 1.095 69.966 68.868 0.005 0.000 0.976 92 T HN 0.461 nan 8.240 nan 0.000 0.539 93 T N 2.099 116.657 114.554 0.008 0.000 3.022 93 T HA 0.299 4.652 4.350 0.005 0.000 0.250 93 T C 0.870 175.580 174.700 0.016 0.000 1.060 93 T CA -0.235 61.871 62.100 0.011 0.000 1.013 93 T CB -0.190 68.684 68.868 0.009 0.000 0.982 93 T HN 0.489 nan 8.240 nan 0.000 0.508 94 L N 3.550 124.785 121.223 0.019 0.000 2.455 94 L HA 0.322 4.665 4.340 0.005 0.000 0.272 94 L C -1.924 174.967 176.870 0.035 0.000 1.174 94 L CA -1.878 52.979 54.840 0.029 0.000 0.869 94 L CB -0.225 41.853 42.059 0.032 0.000 1.130 94 L HN 0.094 nan 8.230 nan 0.000 0.474 95 P HA 0.005 nan 4.420 nan 0.000 0.269 95 P C -0.350 176.981 177.300 0.052 0.000 1.209 95 P CA -0.266 62.854 63.100 0.033 0.000 0.776 95 P CB 0.698 32.413 31.700 0.025 0.000 0.876 96 E N 1.588 121.812 120.200 0.041 0.000 2.452 96 E HA -0.012 4.342 4.350 0.005 0.000 0.261 96 E C -0.810 175.838 176.600 0.080 0.000 0.987 96 E CA -0.314 56.122 56.400 0.060 0.000 0.926 96 E CB 0.141 29.859 29.700 0.031 0.000 0.934 96 E HN 0.266 nan 8.360 nan 0.000 0.452 97 F N 6.682 126.622 119.950 -0.018 0.000 2.427 97 F HA 0.262 4.793 4.527 0.007 0.000 0.352 97 F C -1.663 174.118 175.800 -0.032 0.000 1.100 97 F CA -1.956 56.033 58.000 -0.018 0.000 1.191 97 F CB 0.511 39.500 39.000 -0.019 0.000 1.128 97 F HN 0.389 nan 8.300 nan 0.000 0.533 98 P HA 0.234 nan 4.420 nan 0.000 0.271 98 P C -1.344 175.815 177.300 -0.235 0.000 1.244 98 P CA -0.419 62.479 63.100 -0.337 0.000 0.793 98 P CB 0.704 32.187 31.700 -0.362 0.000 0.984 99 A N 0.112 122.742 122.820 -0.318 0.000 2.269 99 A HA 0.812 5.135 4.320 0.005 0.000 0.327 99 A C -0.523 176.764 177.584 -0.495 0.000 1.112 99 A CA -0.400 51.314 52.037 -0.538 0.000 0.865 99 A CB -0.334 18.022 19.000 -1.074 0.000 1.227 99 A HN 0.492 nan 8.150 nan 0.000 0.498 100 F N -2.208 117.807 119.950 0.109 0.000 2.183 100 F HA -0.153 4.375 4.527 0.002 0.000 0.318 100 F C 0.333 176.200 175.800 0.113 0.000 0.251 100 F CA 0.323 58.377 58.000 0.090 0.000 0.912 100 F CB -1.029 38.000 39.000 0.048 0.000 4.135 100 F HN 0.747 nan 8.300 nan 0.000 0.137 101 E N 1.792 122.186 120.200 0.322 0.000 2.344 101 E HA 0.391 4.744 4.350 0.005 0.000 0.270 101 E C -0.392 176.314 176.600 0.177 0.000 1.021 101 E CA -0.436 56.092 56.400 0.214 0.000 0.887 101 E CB 0.537 30.323 29.700 0.144 0.000 0.997 101 E HN 0.214 nan 8.360 nan 0.000 0.429 102 R N 1.493 122.092 120.500 0.165 0.000 2.686 102 R HA 0.277 4.621 4.340 0.005 0.000 0.286 102 R C -0.242 176.130 176.300 0.120 0.000 0.969 102 R CA -0.814 55.355 56.100 0.114 0.000 0.898 102 R CB 1.337 31.682 30.300 0.076 0.000 1.183 102 R HN 0.679 nan 8.270 nan 0.000 0.456 103 S N -0.026 115.726 115.700 0.086 0.000 2.587 103 S HA -0.036 4.437 4.470 0.005 0.000 0.260 103 S C 1.401 176.060 174.600 0.099 0.000 1.353 103 S CA 0.345 58.597 58.200 0.087 0.000 0.995 103 S CB 0.406 63.640 63.200 0.058 0.000 0.912 103 S HN 0.662 nan 8.310 nan 0.000 0.568 104 T N -0.621 113.993 114.554 0.101 0.000 2.708 104 T HA -0.099 4.254 4.350 0.005 0.000 0.266 104 T C 2.055 176.793 174.700 0.064 0.000 1.037 104 T CA 1.200 63.355 62.100 0.092 0.000 1.146 104 T CB -1.258 67.662 68.868 0.087 0.000 0.865 104 T HN 0.926 nan 8.240 nan 0.000 0.435 105 A N 2.607 125.457 122.820 0.050 0.000 1.865 105 A HA -0.180 4.144 4.320 0.005 0.000 0.217 105 A C 2.210 179.815 177.584 0.036 0.000 1.191 105 A CA 1.993 54.052 52.037 0.036 0.000 0.623 105 A CB -1.017 18.001 19.000 0.029 0.000 0.826 105 A HN 0.476 nan 8.150 nan 0.000 0.444 106 D N -0.319 120.103 120.400 0.037 0.000 2.117 106 D HA -0.108 4.535 4.640 0.005 0.000 0.197 106 D C 2.016 178.340 176.300 0.041 0.000 0.987 106 D CA 1.472 55.486 54.000 0.024 0.000 0.829 106 D CB -0.592 40.214 40.800 0.010 0.000 0.961 106 D HN 0.203 nan 8.370 nan 0.000 0.460 107 V N 0.660 120.621 119.914 0.079 0.000 2.469 107 V HA -0.192 3.931 4.120 0.005 0.000 0.251 107 V C 2.569 178.726 176.094 0.106 0.000 1.064 107 V CA 0.916 63.300 62.300 0.139 0.000 1.066 107 V CB -0.348 31.575 31.823 0.166 0.000 0.667 107 V HN 0.071 nan 8.190 nan 0.000 0.461 108 V N 0.091 120.042 119.914 0.062 0.000 2.358 108 V HA -0.207 3.916 4.120 0.005 0.000 0.246 108 V C 2.222 178.339 176.094 0.039 0.000 1.047 108 V CA 2.099 64.421 62.300 0.038 0.000 1.035 108 V CB -0.555 31.280 31.823 0.019 0.000 0.658 108 V HN 0.560 nan 8.190 nan 0.000 0.452 109 D N 0.028 120.450 120.400 0.038 0.000 2.103 109 D HA -0.060 4.583 4.640 0.005 0.000 0.199 109 D C 2.194 178.519 176.300 0.042 0.000 0.978 109 D CA 1.013 55.033 54.000 0.032 0.000 0.829 109 D CB -0.292 40.520 40.800 0.020 0.000 0.981 109 D HN 0.294 nan 8.370 nan 0.000 0.464 110 L N 0.679 121.932 121.223 0.049 0.000 2.013 110 L HA -0.178 4.165 4.340 0.005 0.000 0.212 110 L C 2.397 179.350 176.870 0.139 0.000 1.073 110 L CA 0.796 55.677 54.840 0.068 0.000 0.753 110 L CB -0.304 41.768 42.059 0.023 0.000 0.890 110 L HN 0.066 nan 8.230 nan 0.000 0.432 111 I N -0.701 119.965 120.570 0.160 0.000 2.353 111 I HA -0.193 3.980 4.170 0.005 0.000 0.248 111 I C 2.533 178.687 176.117 0.062 0.000 1.119 111 I CA 1.421 62.792 61.300 0.119 0.000 1.417 111 I CB -1.311 36.736 38.000 0.080 0.000 1.078 111 I HN 0.272 nan 8.210 nan 0.000 0.421 112 T N 0.695 115.280 114.554 0.051 0.000 2.708 112 T HA -0.147 4.206 4.350 0.005 0.000 0.266 112 T C 1.929 176.653 174.700 0.040 0.000 1.037 112 T CA 2.054 64.176 62.100 0.037 0.000 1.146 112 T CB -0.258 68.630 68.868 0.033 0.000 0.865 112 T HN 0.314 nan 8.240 nan 0.000 0.435 113 T N 1.703 116.283 114.554 0.044 0.000 2.720 113 T HA -0.074 4.280 4.350 0.005 0.000 0.268 113 T C 2.101 176.827 174.700 0.043 0.000 1.037 113 T CA 1.087 63.211 62.100 0.039 0.000 1.144 113 T CB -0.164 68.725 68.868 0.036 0.000 0.864 113 T HN 0.339 nan 8.240 nan 0.000 0.444 114 R N 0.065 120.599 120.500 0.057 0.000 2.189 114 R HA 0.216 4.560 4.340 0.005 0.000 0.218 114 R C 2.242 178.565 176.300 0.039 0.000 1.074 114 R CA 0.607 56.740 56.100 0.055 0.000 0.991 114 R CB -0.224 30.126 30.300 0.083 0.000 0.883 114 R HN 0.408 nan 8.270 nan 0.000 0.457 115 I N 0.845 121.437 120.570 0.036 0.000 2.333 115 I HA -0.209 3.964 4.170 0.005 0.000 0.246 115 I C 1.417 177.555 176.117 0.035 0.000 1.106 115 I CA 0.858 62.178 61.300 0.032 0.000 1.411 115 I CB -0.196 37.820 38.000 0.027 0.000 1.082 115 I HN 0.152 nan 8.210 nan 0.000 0.420 116 N N 1.492 120.213 118.700 0.034 0.000 2.120 116 N HA -0.137 4.606 4.740 0.005 0.000 0.188 116 N C 1.925 177.453 175.510 0.029 0.000 1.024 116 N CA 1.599 54.668 53.050 0.031 0.000 0.852 116 N CB -0.470 38.035 38.487 0.029 0.000 1.003 116 N HN 0.319 nan 8.380 nan 0.000 0.424 117 A N 0.684 123.521 122.820 0.028 0.000 1.883 117 A HA -0.156 4.167 4.320 0.005 0.000 0.217 117 A C 2.394 179.992 177.584 0.024 0.000 1.186 117 A CA 2.177 54.229 52.037 0.025 0.000 0.624 117 A CB -1.206 17.809 19.000 0.026 0.000 0.822 117 A HN 0.323 nan 8.150 nan 0.000 0.444 118 T N -0.263 114.307 114.554 0.026 0.000 2.684 118 T HA -0.136 4.217 4.350 0.005 0.000 0.267 118 T C 1.861 176.580 174.700 0.032 0.000 1.036 118 T CA 1.684 63.800 62.100 0.026 0.000 1.148 118 T CB -0.505 68.380 68.868 0.028 0.000 0.863 118 T HN 0.166 nan 8.240 nan 0.000 0.436 119 V N 1.842 121.779 119.914 0.039 0.000 2.407 119 V HA -0.174 3.949 4.120 0.005 0.000 0.248 119 V C 2.469 178.584 176.094 0.036 0.000 1.055 119 V CA 1.486 63.813 62.300 0.045 0.000 1.049 119 V CB -0.565 31.284 31.823 0.043 0.000 0.662 119 V HN 0.482 nan 8.190 nan 0.000 0.455 120 D N 0.316 120.733 120.400 0.029 0.000 2.103 120 D HA -0.192 4.451 4.640 0.005 0.000 0.190 120 D C 2.220 178.535 176.300 0.026 0.000 0.997 120 D CA 2.280 56.294 54.000 0.024 0.000 0.833 120 D CB -0.152 40.661 40.800 0.020 0.000 0.961 120 D HN 0.421 nan 8.370 nan 0.000 0.447 121 T N 1.375 115.942 114.554 0.022 0.000 2.653 121 T HA -0.191 4.162 4.350 0.005 0.000 0.268 121 T C 2.187 176.901 174.700 0.022 0.000 1.035 121 T CA 1.235 63.345 62.100 0.016 0.000 1.154 121 T CB -0.322 68.550 68.868 0.007 0.000 0.862 121 T HN 0.234 nan 8.240 nan 0.000 0.441 122 I N 0.357 120.945 120.570 0.031 0.000 2.226 122 I HA -0.164 4.010 4.170 0.005 0.000 0.245 122 I C 2.821 178.988 176.117 0.085 0.000 1.100 122 I CA 1.341 62.669 61.300 0.047 0.000 1.374 122 I CB -0.390 37.645 38.000 0.058 0.000 1.057 122 I HN 0.130 nan 8.210 nan 0.000 0.413 123 R N 0.588 121.129 120.500 0.069 0.000 2.075 123 R HA -0.086 4.257 4.340 0.005 0.000 0.232 123 R C 2.504 178.851 176.300 0.079 0.000 1.126 123 R CA 1.152 57.292 56.100 0.067 0.000 0.963 123 R CB -0.259 30.055 30.300 0.023 0.000 0.858 123 R HN 0.338 nan 8.270 nan 0.000 0.435 124 R N -0.081 120.452 120.500 0.055 0.000 2.091 124 R HA -0.110 4.233 4.340 0.005 0.000 0.238 124 R C 2.222 178.559 176.300 0.063 0.000 1.136 124 R CA 1.315 57.445 56.100 0.049 0.000 0.959 124 R CB -0.436 29.882 30.300 0.031 0.000 0.856 124 R HN 0.104 nan 8.270 nan 0.000 0.437 125 V N 0.957 120.906 119.914 0.059 0.000 2.951 125 V HA -0.158 3.965 4.120 0.005 0.000 0.255 125 V C 2.302 178.436 176.094 0.067 0.000 1.088 125 V CA 1.103 63.427 62.300 0.040 0.000 1.109 125 V CB -0.542 31.276 31.823 -0.008 0.000 0.724 125 V HN 0.416 nan 8.190 nan 0.000 0.471 126 H N 0.905 119.984 119.070 0.016 0.000 2.267 126 H HA -0.255 4.305 4.556 0.005 0.000 0.291 126 H C 1.987 177.346 175.328 0.051 0.000 1.094 126 H CA 2.699 58.768 56.048 0.035 0.000 1.227 126 H CB -0.320 29.481 29.762 0.065 0.000 1.351 126 H HN 0.437 nan 8.280 nan 0.000 0.483 127 D N 0.256 120.809 120.400 0.255 0.000 2.123 127 D HA -0.106 4.537 4.640 0.005 0.000 0.196 127 D C 2.355 178.685 176.300 0.050 0.000 0.992 127 D CA 1.607 55.709 54.000 0.169 0.000 0.833 127 D CB -0.596 40.307 40.800 0.171 0.000 0.954 127 D HN 0.535 nan 8.370 nan 0.000 0.455 128 A N 0.165 123.017 122.820 0.053 0.000 1.898 128 A HA -0.121 4.202 4.320 0.005 0.000 0.216 128 A C 2.461 180.095 177.584 0.083 0.000 1.181 128 A CA 1.173 53.248 52.037 0.063 0.000 0.620 128 A CB -0.684 18.354 19.000 0.062 0.000 0.819 128 A HN 0.151 nan 8.150 nan 0.000 0.442 129 V N 0.445 120.382 119.914 0.039 0.000 2.307 129 V HA -0.233 3.890 4.120 0.005 0.000 0.245 129 V C 2.404 178.526 176.094 0.047 0.000 1.045 129 V CA 2.410 64.775 62.300 0.108 0.000 1.024 129 V CB -0.777 31.019 31.823 -0.046 0.000 0.651 129 V HN 0.661 nan 8.190 nan 0.000 0.449 130 D N 0.580 120.892 120.400 -0.148 0.000 2.104 130 D HA -0.177 4.466 4.640 0.005 0.000 0.194 130 D C 2.096 178.371 176.300 -0.042 0.000 0.994 130 D CA 1.753 55.660 54.000 -0.154 0.000 0.830 130 D CB -0.236 40.405 40.800 -0.265 0.000 0.959 130 D HN 0.358 nan 8.370 nan 0.000 0.452 131 A N -0.092 122.726 122.820 -0.004 0.000 2.076 131 A HA -0.176 4.147 4.320 0.005 0.000 0.220 131 A C 2.110 179.708 177.584 0.024 0.000 1.160 131 A CA 1.828 53.877 52.037 0.021 0.000 0.653 131 A CB -0.499 18.524 19.000 0.039 0.000 0.801 131 A HN 0.441 nan 8.150 nan 0.000 0.455 132 E N -1.209 119.012 120.200 0.036 0.000 2.162 132 E HA 0.001 4.354 4.350 0.005 0.000 0.193 132 E C -0.564 175.983 176.600 -0.090 0.000 0.953 132 E CA 0.540 56.957 56.400 0.028 0.000 0.849 132 E CB 0.345 30.088 29.700 0.071 0.000 0.810 132 E HN 0.411 nan 8.360 nan 0.000 0.470 133 D N -0.608 119.714 120.400 -0.130 0.000 2.328 133 D HA 0.184 4.827 4.640 0.005 0.000 0.243 133 D C -2.252 173.963 176.300 -0.142 0.000 1.324 133 D CA -1.760 52.076 54.000 -0.273 0.000 0.966 133 D CB 1.564 42.080 40.800 -0.473 0.000 1.324 133 D HN -0.154 nan 8.370 nan 0.000 0.549 134 P HA -0.163 nan 4.420 nan 0.000 0.216 134 P C 1.201 178.443 177.300 -0.097 0.000 1.150 134 P CA 0.897 63.943 63.100 -0.090 0.000 0.843 134 P CB 0.330 31.994 31.700 -0.061 0.000 0.787 135 S N -1.138 114.492 115.700 -0.118 0.000 2.370 135 S HA -0.144 4.330 4.470 0.005 0.000 0.226 135 S C 1.807 176.357 174.600 -0.083 0.000 1.033 135 S CA 1.941 60.083 58.200 -0.098 0.000 1.011 135 S CB -1.360 61.766 63.200 -0.123 0.000 0.852 135 S HN 0.315 nan 8.310 nan 0.000 0.457 136 T N 1.916 116.436 114.554 -0.058 0.000 2.985 136 T HA 0.150 4.503 4.350 0.005 0.000 0.266 136 T C 2.061 176.689 174.700 -0.120 0.000 1.076 136 T CA 0.859 62.950 62.100 -0.016 0.000 1.135 136 T CB -0.306 68.668 68.868 0.177 0.000 0.890 136 T HN 0.440 nan 8.240 nan 0.000 0.480 137 A N 1.856 124.561 122.820 -0.191 0.000 2.015 137 A HA -0.110 4.214 4.320 0.005 0.000 0.219 137 A C 1.991 179.125 177.584 -0.750 0.000 1.163 137 A CA 1.416 53.207 52.037 -0.410 0.000 0.646 137 A CB -0.443 18.340 19.000 -0.361 0.000 0.806 137 A HN 0.293 nan 8.150 nan 0.000 0.448 138 D N -0.075 120.080 120.400 -0.407 0.000 2.149 138 D HA -0.038 4.605 4.640 0.005 0.000 0.201 138 D C 1.882 178.094 176.300 -0.147 0.000 0.972 138 D CA 0.688 54.536 54.000 -0.253 0.000 0.835 138 D CB -0.239 40.546 40.800 -0.024 0.000 0.966 138 D HN 0.436 nan 8.370 nan 0.000 0.476 139 L N 0.171 121.321 121.223 -0.123 0.000 2.083 139 L HA -0.123 4.220 4.340 0.005 0.000 0.209 139 L C 2.345 179.184 176.870 -0.051 0.000 1.083 139 L CA 0.670 55.472 54.840 -0.063 0.000 0.752 139 L CB -0.314 41.709 42.059 -0.061 0.000 0.899 139 L HN 0.085 nan 8.230 nan 0.000 0.433 140 L N -1.229 119.929 121.223 -0.108 0.000 2.093 140 L HA -0.206 4.137 4.340 0.005 0.000 0.208 140 L C 2.497 179.426 176.870 0.098 0.000 1.085 140 L CA 1.247 56.072 54.840 -0.025 0.000 0.755 140 L CB -0.798 41.243 42.059 -0.030 0.000 0.904 140 L HN 0.349 nan 8.230 nan 0.000 0.435 141 H N -0.686 118.450 119.070 0.109 0.000 2.387 141 H HA -0.122 4.437 4.556 0.005 0.000 0.299 141 H C 2.327 177.710 175.328 0.092 0.000 1.099 141 H CA 0.667 56.774 56.048 0.097 0.000 1.315 141 H CB -0.142 29.673 29.762 0.087 0.000 1.380 141 H HN 0.394 nan 8.280 nan 0.000 0.513 142 G N 0.757 109.682 108.800 0.209 0.000 2.418 142 G HA2 -0.199 3.764 3.960 0.005 0.000 0.217 142 G HA3 -0.199 3.764 3.960 0.005 0.000 0.217 142 G C 1.616 176.689 174.900 0.288 0.000 1.158 142 G CA 0.623 45.843 45.100 0.202 0.000 0.771 142 G HN 0.231 nan 8.290 nan 0.000 0.545 143 L N -0.013 121.347 121.223 0.229 0.000 2.141 143 L HA 0.060 4.404 4.340 0.005 0.000 0.209 143 L C 2.792 179.822 176.870 0.266 0.000 1.094 143 L CA 0.462 55.475 54.840 0.288 0.000 0.763 143 L CB -0.281 41.846 42.059 0.114 0.000 0.908 143 L HN 0.207 nan 8.230 nan 0.000 0.437 144 I N -0.444 120.235 120.570 0.182 0.000 2.233 144 I HA -0.247 3.926 4.170 0.005 0.000 0.243 144 I C 2.161 178.331 176.117 0.088 0.000 1.093 144 I CA 1.111 62.486 61.300 0.126 0.000 1.380 144 I CB -0.390 37.680 38.000 0.116 0.000 1.067 144 I HN 0.245 nan 8.210 nan 0.000 0.413 145 D N 1.137 121.591 120.400 0.090 0.000 2.092 145 D HA -0.155 4.488 4.640 0.005 0.000 0.193 145 D C 2.163 178.441 176.300 -0.036 0.000 0.994 145 D CA 1.849 55.867 54.000 0.030 0.000 0.828 145 D CB -0.563 40.261 40.800 0.041 0.000 0.963 145 D HN 0.413 nan 8.370 nan 0.000 0.450 146 G N 1.095 109.855 108.800 -0.068 0.000 2.446 146 G HA2 -0.214 3.749 3.960 0.005 0.000 0.217 146 G HA3 -0.214 3.749 3.960 0.005 0.000 0.217 146 G C 1.879 176.489 174.900 -0.484 0.000 1.168 146 G CA 0.346 45.114 45.100 -0.553 0.000 0.771 146 G HN 0.225 nan 8.290 nan 0.000 0.551 147 L N 0.361 121.515 121.223 -0.114 0.000 2.056 147 L HA -0.055 4.288 4.340 0.005 0.000 0.207 147 L C 2.997 179.858 176.870 -0.014 0.000 1.078 147 L CA 1.263 56.094 54.840 -0.015 0.000 0.749 147 L CB -0.383 41.741 42.059 0.109 0.000 0.901 147 L HN 0.333 nan 8.230 nan 0.000 0.433 148 E N 0.308 120.511 120.200 0.005 0.000 2.150 148 E HA -0.271 4.082 4.350 0.005 0.000 0.193 148 E C 2.006 178.654 176.600 0.080 0.000 0.985 148 E CA 1.070 57.491 56.400 0.035 0.000 0.814 148 E CB -0.113 29.600 29.700 0.021 0.000 0.752 148 E HN 0.439 nan 8.360 nan 0.000 0.466 149 K N 1.362 121.792 120.400 0.051 0.000 2.057 149 K HA -0.231 4.092 4.320 0.005 0.000 0.207 149 K C 2.270 178.956 176.600 0.143 0.000 1.049 149 K CA 1.273 57.672 56.287 0.186 0.000 0.931 149 K CB 0.056 32.613 32.500 0.095 0.000 0.714 149 K HN -0.129 nan 8.250 nan 0.000 0.440 150 Q N 0.535 120.318 119.800 -0.029 0.000 2.061 150 Q HA -0.079 4.264 4.340 0.005 0.000 0.204 150 Q C 1.972 177.950 176.000 -0.037 0.000 0.984 150 Q CA 2.282 58.037 55.803 -0.079 0.000 0.846 150 Q CB -0.575 28.094 28.738 -0.114 0.000 0.902 150 Q HN 0.475 nan 8.270 nan 0.000 0.421 151 A N -0.770 122.062 122.820 0.020 0.000 1.933 151 A HA -0.182 4.141 4.320 0.005 0.000 0.218 151 A C 1.866 179.497 177.584 0.079 0.000 1.175 151 A CA 1.526 53.586 52.037 0.040 0.000 0.628 151 A CB -1.187 17.847 19.000 0.057 0.000 0.814 151 A HN 0.713 nan 8.150 nan 0.000 0.444 152 W N 0.710 121.985 121.300 -0.042 0.000 2.378 152 W HA -0.101 4.561 4.660 0.005 0.000 0.313 152 W C 1.577 178.075 176.519 -0.035 0.000 1.197 152 W CA 1.608 58.931 57.345 -0.036 0.000 1.304 152 W CB -0.720 28.716 29.460 -0.041 0.000 1.148 152 W HN 0.201 nan 8.180 nan 0.000 0.494 153 L N 0.416 121.299 121.223 -0.566 0.000 2.187 153 L HA -0.231 4.112 4.340 0.005 0.000 0.213 153 L C 2.405 179.020 176.870 -0.425 0.000 1.100 153 L CA 1.412 55.781 54.840 -0.785 0.000 0.765 153 L CB -0.603 41.138 42.059 -0.530 0.000 0.904 153 L HN 0.108 nan 8.230 nan 0.000 0.437 154 I N -0.584 119.844 120.570 -0.237 0.000 2.385 154 I HA -0.172 4.001 4.170 0.005 0.000 0.244 154 I C 2.723 178.783 176.117 -0.096 0.000 1.089 154 I CA 0.559 61.775 61.300 -0.141 0.000 1.410 154 I CB -0.200 37.752 38.000 -0.081 0.000 1.117 154 I HN 0.237 nan 8.210 nan 0.000 0.429 155 R N 0.873 121.340 120.500 -0.054 0.000 2.152 155 R HA -0.087 4.256 4.340 0.005 0.000 0.232 155 R C 1.960 178.252 176.300 -0.013 0.000 1.117 155 R CA 1.654 57.750 56.100 -0.008 0.000 0.981 155 R CB -0.823 29.501 30.300 0.040 0.000 0.870 155 R HN 0.104 nan 8.270 nan 0.000 0.451 156 S N 1.204 116.870 115.700 -0.058 0.000 2.419 156 S HA -0.191 4.282 4.470 0.005 0.000 0.235 156 S C 1.620 176.196 174.600 -0.039 0.000 1.019 156 S CA 1.632 59.809 58.200 -0.039 0.000 0.982 156 S CB -0.247 62.877 63.200 -0.127 0.000 0.789 156 S HN 0.491 nan 8.310 nan 0.000 0.490 157 E N 2.494 122.657 120.200 -0.061 0.000 2.130 157 E HA -0.155 4.199 4.350 0.005 0.000 0.196 157 E C 1.152 177.745 176.600 -0.012 0.000 0.998 157 E CA 1.412 57.788 56.400 -0.040 0.000 0.806 157 E CB -0.266 29.409 29.700 -0.042 0.000 0.738 157 E HN 0.339 nan 8.360 nan 0.000 0.459 158 N N 0.315 119.013 118.700 -0.003 0.000 2.280 158 N HA 0.023 4.767 4.740 0.005 0.000 0.192 158 N C -0.379 175.140 175.510 0.015 0.000 1.109 158 N CA 0.050 53.105 53.050 0.009 0.000 0.855 158 N CB 0.223 38.718 38.487 0.013 0.000 0.974 158 N HN -0.011 nan 8.380 nan 0.000 0.482 159 R N 1.442 121.953 120.500 0.018 0.000 2.537 159 R HA 0.231 4.574 4.340 0.005 0.000 0.280 159 R C 0.559 176.872 176.300 0.022 0.000 1.058 159 R CA 0.131 56.246 56.100 0.026 0.000 1.057 159 R CB -0.242 30.082 30.300 0.040 0.000 0.973 159 R HN 0.060 nan 8.270 nan 0.000 0.438 160 K N 1.794 122.207 120.400 0.021 0.000 2.394 160 K HA 0.568 4.891 4.320 0.005 0.000 0.260 160 K C -0.675 175.936 176.600 0.018 0.000 0.967 160 K CA -0.709 55.589 56.287 0.017 0.000 0.855 160 K CB 1.790 34.299 32.500 0.015 0.000 1.101 160 K HN 0.399 nan 8.250 nan 0.000 0.433 161 V N 0.000 119.925 119.914 0.018 0.000 2.409 161 V HA 0.000 4.123 4.120 0.005 0.000 0.244 161 V CA 0.000 62.310 62.300 0.017 0.000 1.235 161 V CB 0.000 31.836 31.823 0.022 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556