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 1yhu_1_K DATA FIRST_RESID 1 DATA SEQUENCE AANcADAAAA IVQAQWEDVW SAAAAAASRV SAGEEVFAAL FKMVPAAKNL DATA SEQUENCE FTRVNVADIN SPEFQGHVVR VMGGLDILIN ALDDIPTLES MLDHLAGQHA DATA SEQUENCE VRDGVTGAGF QLMATVLMES LPQVVEGFNP DAWAScLAGI AAAISSAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 A N 2.908 125.709 122.820 -0.033 0.000 2.965 2 A HA 0.518 4.838 4.320 -0.000 0.000 0.304 2 A C 0.284 177.840 177.584 -0.047 0.000 1.214 2 A CA 0.066 52.079 52.037 -0.040 0.000 0.977 2 A CB -0.554 18.422 19.000 -0.040 0.000 1.127 2 A HN 1.106 nan 8.150 nan 0.000 0.572 3 N N -0.212 118.462 118.700 -0.043 0.000 2.531 3 N HA 0.686 5.426 4.740 -0.000 0.000 0.290 3 N C -0.416 175.063 175.510 -0.052 0.000 1.257 3 N CA -0.023 52.997 53.050 -0.049 0.000 0.863 3 N CB 1.632 40.094 38.487 -0.041 0.000 1.320 3 N HN 0.467 nan 8.380 nan 0.000 0.538 4 c N -3.342 115.222 118.600 -0.059 0.000 3.291 4 c HA 0.892 5.462 4.570 -0.000 0.000 0.316 4 c C 0.549 174.604 174.090 -0.058 0.000 1.391 4 c CA -1.181 55.111 56.329 -0.061 0.000 1.394 4 c CB 0.594 43.054 42.510 -0.082 0.000 1.744 4 c HN 0.998 nan 8.230 nan 0.000 0.461 5 A N 0.897 123.685 122.820 -0.053 0.000 2.613 5 A HA 0.162 4.482 4.320 -0.000 0.000 0.230 5 A C 1.327 178.880 177.584 -0.051 0.000 1.051 5 A CA 1.103 53.112 52.037 -0.046 0.000 0.754 5 A CB -0.015 18.960 19.000 -0.042 0.000 0.979 5 A HN 1.077 nan 8.150 nan 0.000 0.510 6 D N 1.427 121.802 120.400 -0.041 0.000 2.123 6 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 6 D C 1.946 178.220 176.300 -0.044 0.000 0.992 6 D CA 2.226 56.203 54.000 -0.039 0.000 0.833 6 D CB -0.091 40.691 40.800 -0.029 0.000 0.954 6 D HN 0.590 nan 8.370 nan 0.000 0.455 7 A N 0.396 123.191 122.820 -0.041 0.000 1.898 7 A HA 0.231 4.551 4.320 -0.000 0.000 0.214 7 A C 2.372 179.921 177.584 -0.059 0.000 1.183 7 A CA 1.690 53.703 52.037 -0.042 0.000 0.622 7 A CB -0.861 18.120 19.000 -0.031 0.000 0.824 7 A HN 0.255 nan 8.150 nan 0.000 0.444 8 A N 0.075 122.855 122.820 -0.066 0.000 1.986 8 A HA 0.086 4.406 4.320 -0.000 0.000 0.220 8 A C 2.401 179.906 177.584 -0.133 0.000 1.171 8 A CA 2.193 54.176 52.037 -0.091 0.000 0.640 8 A CB -0.835 18.115 19.000 -0.082 0.000 0.811 8 A HN 0.970 nan 8.150 nan 0.000 0.451 9 A N -0.203 122.546 122.820 -0.118 0.000 1.854 9 A HA 0.241 4.561 4.320 -0.000 0.000 0.214 9 A C 2.536 180.044 177.584 -0.126 0.000 1.192 9 A CA 1.866 53.818 52.037 -0.141 0.000 0.611 9 A CB -1.179 17.758 19.000 -0.105 0.000 0.832 9 A HN 1.141 nan 8.150 nan 0.000 0.442 10 A N 0.097 122.870 122.820 -0.079 0.000 1.948 10 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 10 A C 2.008 179.562 177.584 -0.050 0.000 1.177 10 A CA 1.795 53.802 52.037 -0.050 0.000 0.636 10 A CB -0.589 18.393 19.000 -0.030 0.000 0.815 10 A HN 0.444 nan 8.150 nan 0.000 0.449 11 I N -0.256 120.270 120.570 -0.074 0.000 2.142 11 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 11 I C 2.555 178.615 176.117 -0.094 0.000 1.078 11 I CA 1.290 62.553 61.300 -0.061 0.000 1.343 11 I CB -1.542 36.413 38.000 -0.075 0.000 1.046 11 I HN 0.168 nan 8.210 nan 0.000 0.405 12 V N 1.145 120.890 119.914 -0.283 0.000 2.282 12 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 12 V C 2.706 178.691 176.094 -0.181 0.000 1.057 12 V CA 1.652 63.617 62.300 -0.559 0.000 1.032 12 V CB -0.857 30.434 31.823 -0.886 0.000 0.645 12 V HN 0.451 nan 8.190 nan 0.000 0.447 13 Q N 0.189 119.933 119.800 -0.094 0.000 1.967 13 Q HA -0.300 4.040 4.340 -0.000 0.000 0.210 13 Q C 2.511 178.599 176.000 0.148 0.000 1.005 13 Q CA 2.397 58.233 55.803 0.055 0.000 0.862 13 Q CB -1.096 27.656 28.738 0.024 0.000 0.939 13 Q HN 0.636 nan 8.270 nan 0.000 0.417 14 A N 1.456 124.335 122.820 0.099 0.000 1.884 14 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 14 A C 2.155 179.847 177.584 0.181 0.000 1.197 14 A CA 2.203 54.309 52.037 0.115 0.000 0.637 14 A CB -0.783 18.265 19.000 0.081 0.000 0.827 14 A HN 0.496 nan 8.150 nan 0.000 0.450 15 Q N -1.824 118.130 119.800 0.257 0.000 2.050 15 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 15 Q C 2.174 178.466 176.000 0.486 0.000 0.980 15 Q CA 1.558 57.602 55.803 0.402 0.000 0.840 15 Q CB -0.355 28.767 28.738 0.641 0.000 0.898 15 Q HN 0.940 nan 8.270 nan 0.000 0.424 16 W N 2.042 123.575 121.300 0.388 0.000 2.355 16 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 16 W C 1.465 178.148 176.519 0.273 0.000 1.206 16 W CA 1.264 58.840 57.345 0.384 0.000 1.284 16 W CB 0.092 29.726 29.460 0.290 0.000 1.145 16 W HN 0.155 nan 8.180 nan 0.000 0.502 17 E N 0.623 120.941 120.200 0.196 0.000 2.171 17 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 17 E C 1.451 178.031 176.600 -0.033 0.000 0.997 17 E CA 2.024 58.455 56.400 0.052 0.000 0.810 17 E CB -0.875 28.892 29.700 0.111 0.000 0.738 17 E HN 0.417 nan 8.360 nan 0.000 0.467 18 D N 0.301 120.716 120.400 0.025 0.000 2.182 18 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 18 D C 1.850 178.115 176.300 -0.058 0.000 0.986 18 D CA 1.711 55.717 54.000 0.009 0.000 0.847 18 D CB 0.281 41.127 40.800 0.077 0.000 0.942 18 D HN 0.182 nan 8.370 nan 0.000 0.467 19 V N -4.732 115.102 119.914 -0.134 0.000 3.635 19 V HA 0.337 4.457 4.120 -0.000 0.000 0.266 19 V C 0.064 176.009 176.094 -0.248 0.000 1.316 19 V CA -0.434 61.759 62.300 -0.177 0.000 1.060 19 V CB -0.263 31.464 31.823 -0.160 0.000 0.820 19 V HN 0.214 nan 8.190 nan 0.000 0.447 20 W N 2.475 123.370 121.300 -0.675 0.000 2.162 20 W HA 0.696 5.356 4.660 -0.000 0.000 0.292 20 W C 0.057 176.354 176.519 -0.370 0.000 0.998 20 W CA -0.026 56.941 57.345 -0.630 0.000 1.570 20 W CB 1.170 29.980 29.460 -1.084 0.000 1.644 20 W HN 0.307 nan 8.180 nan 0.000 0.360 21 S N 0.595 116.107 115.700 -0.313 0.000 2.681 21 S HA 0.722 5.191 4.470 -0.000 0.000 0.299 21 S C 1.087 175.473 174.600 -0.358 0.000 1.113 21 S CA -0.198 57.879 58.200 -0.205 0.000 1.013 21 S CB 1.869 64.999 63.200 -0.118 0.000 1.076 21 S HN 0.490 nan 8.310 nan 0.000 0.534 22 A N 0.564 123.243 122.820 -0.236 0.000 2.139 22 A HA 0.269 4.589 4.320 -0.000 0.000 0.221 22 A C 1.422 178.870 177.584 -0.226 0.000 1.159 22 A CA 1.303 53.191 52.037 -0.249 0.000 0.662 22 A CB -1.056 17.875 19.000 -0.115 0.000 0.796 22 A HN 1.447 nan 8.150 nan 0.000 0.463 23 A N -1.165 121.541 122.820 -0.191 0.000 3.158 23 A HA 0.736 5.056 4.320 -0.000 0.000 0.319 23 A C 0.724 178.207 177.584 -0.168 0.000 1.204 23 A CA 0.413 52.360 52.037 -0.150 0.000 0.992 23 A CB -0.514 18.428 19.000 -0.097 0.000 1.110 23 A HN 0.760 nan 8.150 nan 0.000 0.519 24 A N 0.667 123.353 122.820 -0.222 0.000 2.713 24 A HA 0.965 5.285 4.320 -0.000 0.000 0.212 24 A C 0.614 178.104 177.584 -0.155 0.000 2.263 24 A CA 0.374 52.286 52.037 -0.207 0.000 1.645 24 A CB 0.091 18.906 19.000 -0.309 0.000 1.159 24 A HN 2.056 nan 8.150 nan 0.000 0.394 25 A N -2.853 119.869 122.820 -0.162 0.000 2.565 25 A HA 0.612 4.932 4.320 -0.000 0.000 0.298 25 A C 0.439 177.964 177.584 -0.098 0.000 1.062 25 A CA 0.375 52.348 52.037 -0.107 0.000 0.723 25 A CB 0.130 19.086 19.000 -0.074 0.000 1.282 25 A HN 1.932 nan 8.150 nan 0.000 0.400 26 A N 1.228 124.005 122.820 -0.072 0.000 1.986 26 A HA 0.146 4.466 4.320 -0.000 0.000 0.220 26 A C 2.213 179.789 177.584 -0.015 0.000 1.171 26 A CA 2.951 54.963 52.037 -0.043 0.000 0.640 26 A CB -0.648 18.337 19.000 -0.025 0.000 0.811 26 A HN 2.187 nan 8.150 nan 0.000 0.451 27 A N -1.192 121.618 122.820 -0.017 0.000 1.968 27 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 27 A C 2.430 180.018 177.584 0.006 0.000 1.169 27 A CA 1.892 53.929 52.037 -0.000 0.000 0.638 27 A CB -0.741 18.256 19.000 -0.005 0.000 0.812 27 A HN 0.561 nan 8.150 nan 0.000 0.446 28 S N -0.394 115.297 115.700 -0.014 0.000 2.357 28 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 28 S C 2.185 176.812 174.600 0.044 0.000 1.031 28 S CA 1.308 59.504 58.200 -0.007 0.000 0.982 28 S CB -0.306 62.865 63.200 -0.047 0.000 0.853 28 S HN 0.608 nan 8.310 nan 0.000 0.458 29 R N 0.280 120.810 120.500 0.049 0.000 2.091 29 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 29 R C 2.274 178.703 176.300 0.215 0.000 1.136 29 R CA 1.652 57.889 56.100 0.227 0.000 0.959 29 R CB -0.822 29.586 30.300 0.180 0.000 0.856 29 R HN 0.305 nan 8.270 nan 0.000 0.437 30 V N 0.513 120.501 119.914 0.123 0.000 2.255 30 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 30 V C 2.207 178.359 176.094 0.096 0.000 1.051 30 V CA 2.171 64.532 62.300 0.102 0.000 1.018 30 V CB -0.463 31.402 31.823 0.071 0.000 0.641 30 V HN 0.324 nan 8.190 nan 0.000 0.445 31 S N 0.057 115.800 115.700 0.073 0.000 2.370 31 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 31 S C 2.209 176.845 174.600 0.058 0.000 1.033 31 S CA 1.496 59.730 58.200 0.057 0.000 1.011 31 S CB -0.601 62.618 63.200 0.032 0.000 0.852 31 S HN 0.666 nan 8.310 nan 0.000 0.457 32 A N 1.555 124.418 122.820 0.071 0.000 1.883 32 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 32 A C 2.352 179.967 177.584 0.052 0.000 1.186 32 A CA 1.937 54.007 52.037 0.055 0.000 0.624 32 A CB -1.528 17.527 19.000 0.092 0.000 0.822 32 A HN 0.530 nan 8.150 nan 0.000 0.444 33 G N -0.901 107.956 108.800 0.094 0.000 2.433 33 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 33 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 33 G C 1.496 176.505 174.900 0.182 0.000 1.186 33 G CA 0.973 46.144 45.100 0.119 0.000 0.779 33 G HN 0.469 nan 8.290 nan 0.000 0.543 34 E N 0.490 120.785 120.200 0.157 0.000 2.048 34 E HA -0.172 4.178 4.350 -0.000 0.000 0.202 34 E C 2.544 179.221 176.600 0.128 0.000 1.021 34 E CA 1.263 57.769 56.400 0.177 0.000 0.825 34 E CB -0.171 29.605 29.700 0.126 0.000 0.756 34 E HN 0.351 nan 8.360 nan 0.000 0.454 35 E N 0.250 120.485 120.200 0.059 0.000 2.058 35 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 35 E C 2.380 178.952 176.600 -0.046 0.000 0.997 35 E CA 0.716 57.120 56.400 0.006 0.000 0.801 35 E CB -0.563 29.126 29.700 -0.018 0.000 0.746 35 E HN 0.126 nan 8.360 nan 0.000 0.450 36 V N 0.863 120.727 119.914 -0.083 0.000 2.252 36 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 36 V C 2.235 178.116 176.094 -0.355 0.000 1.056 36 V CA 2.016 64.177 62.300 -0.231 0.000 1.022 36 V CB -0.658 30.980 31.823 -0.308 0.000 0.641 36 V HN 0.125 nan 8.190 nan 0.000 0.445 37 F N 0.338 120.141 119.950 -0.246 0.000 2.113 37 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 37 F C 2.475 177.957 175.800 -0.530 0.000 1.103 37 F CA 1.423 59.121 58.000 -0.503 0.000 1.248 37 F CB -0.942 37.801 39.000 -0.428 0.000 0.999 37 F HN 0.078 nan 8.300 nan 0.000 0.475 38 A N 0.207 123.012 122.820 -0.024 0.000 1.927 38 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 38 A C 2.362 179.955 177.584 0.016 0.000 1.185 38 A CA 2.281 54.351 52.037 0.055 0.000 0.639 38 A CB -1.390 17.652 19.000 0.070 0.000 0.820 38 A HN 0.360 nan 8.150 nan 0.000 0.451 39 A N -0.853 121.932 122.820 -0.059 0.000 1.929 39 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 39 A C 2.082 179.622 177.584 -0.073 0.000 1.176 39 A CA 1.325 53.328 52.037 -0.057 0.000 0.628 39 A CB -0.455 18.491 19.000 -0.089 0.000 0.816 39 A HN 0.564 nan 8.150 nan 0.000 0.444 40 L N -1.218 119.888 121.223 -0.195 0.000 2.275 40 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 40 L C 1.861 178.746 176.870 0.024 0.000 1.119 40 L CA 1.689 56.413 54.840 -0.193 0.000 0.790 40 L CB -0.654 41.146 42.059 -0.431 0.000 0.919 40 L HN 0.552 nan 8.230 nan 0.000 0.443 41 F N 0.017 120.006 119.950 0.064 0.000 2.274 41 F HA -0.102 4.425 4.527 -0.000 0.000 0.288 41 F C 2.576 178.401 175.800 0.042 0.000 1.069 41 F CA 0.298 58.341 58.000 0.071 0.000 1.343 41 F CB -0.051 38.989 39.000 0.066 0.000 1.089 41 F HN -0.040 nan 8.300 nan 0.000 0.517 42 K N 0.921 121.452 120.400 0.218 0.000 2.152 42 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 42 K C 2.082 178.739 176.600 0.094 0.000 1.048 42 K CA 1.263 57.622 56.287 0.121 0.000 0.933 42 K CB -0.134 32.410 32.500 0.075 0.000 0.721 42 K HN 0.283 nan 8.250 nan 0.000 0.447 43 M N 0.124 119.781 119.600 0.094 0.000 2.156 43 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 43 M C -0.239 176.114 176.300 0.088 0.000 1.067 43 M CA 1.181 56.523 55.300 0.069 0.000 1.131 43 M CB 0.631 33.259 32.600 0.046 0.000 1.368 43 M HN -0.122 nan 8.290 nan 0.000 0.416 44 V N 1.753 121.749 119.914 0.137 0.000 2.558 44 V HA 0.206 4.326 4.120 -0.000 0.000 0.261 44 V C -1.929 174.265 176.094 0.167 0.000 0.958 44 V CA -0.873 61.508 62.300 0.136 0.000 0.852 44 V CB 0.991 32.898 31.823 0.139 0.000 1.067 44 V HN 0.250 nan 8.190 nan 0.000 0.468 45 P HA -0.124 nan 4.420 nan 0.000 0.225 45 P C 1.304 178.607 177.300 0.005 0.000 1.148 45 P CA 1.232 64.354 63.100 0.038 0.000 0.779 45 P CB 0.473 32.180 31.700 0.011 0.000 0.780 46 A N 0.069 122.915 122.820 0.042 0.000 2.259 46 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 46 A C 2.202 179.817 177.584 0.052 0.000 1.178 46 A CA 1.389 53.445 52.037 0.032 0.000 0.734 46 A CB -0.971 18.054 19.000 0.041 0.000 0.774 46 A HN 0.280 nan 8.150 nan 0.000 0.481 47 A N -0.847 122.037 122.820 0.107 0.000 2.169 47 A HA 0.168 4.488 4.320 -0.000 0.000 0.210 47 A C 1.923 179.614 177.584 0.177 0.000 1.168 47 A CA 0.675 52.834 52.037 0.203 0.000 0.813 47 A CB -0.123 19.118 19.000 0.403 0.000 0.861 47 A HN 0.387 nan 8.150 nan 0.000 0.481 48 K N 1.191 121.513 120.400 -0.130 0.000 2.020 48 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 48 K C 1.285 177.834 176.600 -0.085 0.000 1.050 48 K CA 1.898 57.942 56.287 -0.405 0.000 0.929 48 K CB -0.363 31.791 32.500 -0.576 0.000 0.714 48 K HN 0.739 nan 8.250 nan 0.000 0.443 49 N N 0.965 119.619 118.700 -0.077 0.000 2.666 49 N HA -0.148 4.592 4.740 -0.000 0.000 0.194 49 N C 1.107 176.583 175.510 -0.057 0.000 1.220 49 N CA 0.589 53.605 53.050 -0.056 0.000 0.928 49 N CB -0.052 38.404 38.487 -0.052 0.000 0.997 49 N HN 0.062 nan 8.380 nan 0.000 0.447 50 L N -1.504 119.679 121.223 -0.068 0.000 2.513 50 L HA 0.372 4.712 4.340 -0.000 0.000 0.222 50 L C 0.200 176.787 176.870 -0.473 0.000 1.096 50 L CA 0.601 55.279 54.840 -0.270 0.000 0.857 50 L CB -0.138 41.706 42.059 -0.357 0.000 1.026 50 L HN 0.095 nan 8.230 nan 0.000 0.469 51 F N -1.794 118.160 119.950 0.007 0.000 2.772 51 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 51 F C 2.046 177.817 175.800 -0.049 0.000 1.136 51 F CA 0.155 58.142 58.000 -0.023 0.000 1.322 51 F CB -0.622 38.417 39.000 0.066 0.000 0.967 51 F HN -0.141 nan 8.300 nan 0.000 0.513 52 T N -0.129 114.448 114.554 0.039 0.000 2.759 52 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 52 T C 2.411 177.122 174.700 0.017 0.000 1.042 52 T CA 1.753 63.858 62.100 0.008 0.000 1.140 52 T CB -0.094 68.760 68.868 -0.023 0.000 0.864 52 T HN 0.309 nan 8.240 nan 0.000 0.455 53 R N 0.549 121.055 120.500 0.011 0.000 2.152 53 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 53 R C 1.488 177.813 176.300 0.042 0.000 1.117 53 R CA 1.560 57.668 56.100 0.014 0.000 0.981 53 R CB -0.256 30.043 30.300 -0.003 0.000 0.870 53 R HN 0.509 nan 8.270 nan 0.000 0.451 54 V N -1.218 118.741 119.914 0.075 0.000 2.955 54 V HA 0.265 4.385 4.120 -0.000 0.000 0.379 54 V C -0.534 175.667 176.094 0.178 0.000 1.288 54 V CA -0.472 61.899 62.300 0.119 0.000 1.358 54 V CB -0.306 31.570 31.823 0.088 0.000 1.406 54 V HN 0.230 nan 8.190 nan 0.000 0.569 55 N N -0.321 118.434 118.700 0.091 0.000 2.710 55 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 55 N C 0.804 176.295 175.510 -0.032 0.000 1.059 55 N CA 1.008 54.085 53.050 0.045 0.000 0.720 55 N CB -1.269 37.257 38.487 0.066 0.000 0.983 55 N HN 0.603 nan 8.380 nan 0.000 0.544 56 V N -0.774 119.096 119.914 -0.074 0.000 3.026 56 V HA -0.163 3.957 4.120 -0.000 0.000 0.265 56 V C 2.051 177.940 176.094 -0.341 0.000 1.121 56 V CA 2.164 64.232 62.300 -0.386 0.000 1.142 56 V CB -0.545 31.165 31.823 -0.188 0.000 0.730 56 V HN 0.593 nan 8.190 nan 0.000 0.503 57 A N -0.086 122.625 122.820 -0.181 0.000 1.948 57 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 57 A C 1.503 178.999 177.584 -0.147 0.000 1.177 57 A CA 1.925 53.877 52.037 -0.142 0.000 0.636 57 A CB -0.297 18.654 19.000 -0.083 0.000 0.815 57 A HN 0.652 nan 8.150 nan 0.000 0.449 58 D N -1.156 119.156 120.400 -0.146 0.000 2.404 58 D HA 0.393 5.033 4.640 -0.000 0.000 0.267 58 D C 0.768 176.979 176.300 -0.148 0.000 1.194 58 D CA -0.531 53.403 54.000 -0.110 0.000 0.910 58 D CB -0.155 40.618 40.800 -0.043 0.000 1.090 58 D HN 0.230 nan 8.370 nan 0.000 0.511 59 I N 2.181 122.599 120.570 -0.254 0.000 2.300 59 I HA -0.345 3.825 4.170 -0.000 0.000 0.252 59 I C 1.557 177.732 176.117 0.096 0.000 1.119 59 I CA 1.265 62.384 61.300 -0.302 0.000 1.384 59 I CB -0.215 37.669 38.000 -0.194 0.000 1.062 59 I HN 0.401 nan 8.210 nan 0.000 0.426 60 N N 0.465 119.199 118.700 0.058 0.000 2.383 60 N HA -0.061 4.679 4.740 -0.000 0.000 0.192 60 N C 0.582 176.147 175.510 0.092 0.000 1.141 60 N CA 0.056 53.161 53.050 0.093 0.000 0.851 60 N CB -0.183 38.336 38.487 0.054 0.000 0.976 60 N HN 0.269 nan 8.380 nan 0.000 0.465 61 S N -0.281 115.480 115.700 0.102 0.000 2.593 61 S HA 0.248 4.718 4.470 -0.000 0.000 0.269 61 S C -1.210 173.459 174.600 0.115 0.000 1.334 61 S CA -1.099 57.156 58.200 0.091 0.000 1.015 61 S CB 1.304 64.552 63.200 0.080 0.000 0.912 61 S HN 0.025 nan 8.310 nan 0.000 0.541 62 P HA -0.105 nan 4.420 nan 0.000 0.215 62 P C 1.005 178.356 177.300 0.086 0.000 1.157 62 P CA 1.311 64.455 63.100 0.073 0.000 0.863 62 P CB -0.058 31.673 31.700 0.052 0.000 0.787 63 E N -0.548 119.709 120.200 0.094 0.000 2.086 63 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 63 E C 1.907 178.593 176.600 0.143 0.000 1.012 63 E CA 1.298 57.761 56.400 0.104 0.000 0.812 63 E CB -1.264 28.495 29.700 0.099 0.000 0.743 63 E HN 0.243 nan 8.360 nan 0.000 0.453 64 F N 1.105 121.066 119.950 0.017 0.000 2.128 64 F HA -0.103 4.424 4.527 -0.000 0.000 0.295 64 F C 2.232 178.044 175.800 0.020 0.000 1.100 64 F CA 1.399 59.400 58.000 0.002 0.000 1.260 64 F CB -0.235 38.737 39.000 -0.047 0.000 1.009 64 F HN -0.041 nan 8.300 nan 0.000 0.476 65 Q N -0.114 119.741 119.800 0.093 0.000 2.112 65 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 65 Q C 2.460 178.421 176.000 -0.065 0.000 0.987 65 Q CA 1.586 57.390 55.803 0.002 0.000 0.858 65 Q CB -0.899 27.881 28.738 0.070 0.000 0.905 65 Q HN 0.603 nan 8.270 nan 0.000 0.420 66 G N -0.259 108.532 108.800 -0.016 0.000 2.440 66 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 66 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 66 G C 1.043 175.910 174.900 -0.054 0.000 1.154 66 G CA 1.414 46.510 45.100 -0.006 0.000 0.767 66 G HN 0.463 nan 8.290 nan 0.000 0.552 67 H N 0.423 119.368 119.070 -0.209 0.000 2.293 67 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 67 H C 2.584 177.719 175.328 -0.321 0.000 1.082 67 H CA 1.958 57.844 56.048 -0.269 0.000 1.308 67 H CB -0.420 29.094 29.762 -0.413 0.000 1.375 67 H HN 0.083 nan 8.280 nan 0.000 0.495 68 V N 0.172 119.703 119.914 -0.638 0.000 2.250 68 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 68 V C 2.715 178.689 176.094 -0.200 0.000 1.060 68 V CA 1.854 63.877 62.300 -0.462 0.000 1.030 68 V CB -0.941 30.681 31.823 -0.334 0.000 0.643 68 V HN 0.388 nan 8.190 nan 0.000 0.445 69 V N -0.473 119.376 119.914 -0.108 0.000 2.332 69 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 69 V C 2.588 178.684 176.094 0.003 0.000 1.055 69 V CA 2.407 64.726 62.300 0.033 0.000 1.038 69 V CB -0.824 31.049 31.823 0.083 0.000 0.651 69 V HN 0.423 nan 8.190 nan 0.000 0.450 70 R N -0.419 120.036 120.500 -0.075 0.000 2.103 70 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 70 R C 2.154 178.402 176.300 -0.086 0.000 1.142 70 R CA 1.638 57.703 56.100 -0.058 0.000 0.960 70 R CB -0.615 29.638 30.300 -0.079 0.000 0.858 70 R HN 0.450 nan 8.270 nan 0.000 0.439 71 V N 0.473 120.280 119.914 -0.178 0.000 2.261 71 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 71 V C 2.292 178.290 176.094 -0.159 0.000 1.047 71 V CA 1.667 63.889 62.300 -0.130 0.000 1.015 71 V CB -0.410 31.359 31.823 -0.090 0.000 0.642 71 V HN 0.280 nan 8.190 nan 0.000 0.446 72 M N 0.748 120.231 119.600 -0.194 0.000 2.073 72 M HA -0.132 4.348 4.480 -0.000 0.000 0.258 72 M C 2.424 178.380 176.300 -0.573 0.000 1.070 72 M CA 2.295 57.333 55.300 -0.438 0.000 1.103 72 M CB -2.199 30.137 32.600 -0.441 0.000 1.321 72 M HN 0.432 nan 8.290 nan 0.000 0.405 73 G N 0.046 108.708 108.800 -0.230 0.000 2.513 73 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 73 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 73 G C 1.614 176.482 174.900 -0.054 0.000 1.160 73 G CA 1.513 46.619 45.100 0.010 0.000 0.767 73 G HN 0.570 nan 8.290 nan 0.000 0.571 74 G N 0.772 109.531 108.800 -0.068 0.000 2.480 74 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 74 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 74 G C 1.759 176.580 174.900 -0.131 0.000 1.200 74 G CA 1.086 46.156 45.100 -0.049 0.000 0.782 74 G HN 0.414 nan 8.290 nan 0.000 0.554 75 L N 1.036 122.115 121.223 -0.239 0.000 2.081 75 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 75 L C 2.227 178.806 176.870 -0.486 0.000 1.080 75 L CA 2.612 57.220 54.840 -0.387 0.000 0.754 75 L CB -0.688 41.057 42.059 -0.524 0.000 0.893 75 L HN 0.305 nan 8.230 nan 0.000 0.433 76 D N -0.622 119.569 120.400 -0.349 0.000 2.078 76 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 76 D C 2.257 178.553 176.300 -0.006 0.000 0.990 76 D CA 1.890 55.873 54.000 -0.030 0.000 0.827 76 D CB -0.192 40.803 40.800 0.325 0.000 0.975 76 D HN 0.422 nan 8.370 nan 0.000 0.451 77 I N 0.040 120.622 120.570 0.020 0.000 2.113 77 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 77 I C 2.487 178.586 176.117 -0.031 0.000 1.057 77 I CA 0.981 62.295 61.300 0.024 0.000 1.314 77 I CB -0.366 37.647 38.000 0.022 0.000 1.022 77 I HN 0.170 nan 8.210 nan 0.000 0.408 78 L N 0.251 121.421 121.223 -0.089 0.000 1.948 78 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 78 L C 2.511 179.293 176.870 -0.147 0.000 1.074 78 L CA 1.615 56.388 54.840 -0.112 0.000 0.753 78 L CB -0.512 41.465 42.059 -0.136 0.000 0.888 78 L HN 0.141 nan 8.230 nan 0.000 0.432 79 I N 0.084 120.501 120.570 -0.254 0.000 2.147 79 I HA -0.424 3.746 4.170 -0.000 0.000 0.245 79 I C 2.068 178.101 176.117 -0.140 0.000 1.059 79 I CA 2.025 63.151 61.300 -0.289 0.000 1.320 79 I CB -0.468 37.209 38.000 -0.537 0.000 1.021 79 I HN 0.397 nan 8.210 nan 0.000 0.415 80 N N 0.297 118.965 118.700 -0.054 0.000 2.244 80 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 80 N C 1.345 176.852 175.510 -0.005 0.000 1.016 80 N CA 1.160 54.222 53.050 0.020 0.000 0.866 80 N CB -0.107 38.435 38.487 0.093 0.000 0.980 80 N HN 0.340 nan 8.380 nan 0.000 0.430 81 A N -0.032 122.774 122.820 -0.023 0.000 2.359 81 A HA 0.193 4.513 4.320 -0.000 0.000 0.240 81 A C 1.485 179.045 177.584 -0.040 0.000 1.306 81 A CA -0.095 51.928 52.037 -0.022 0.000 0.898 81 A CB -0.528 18.462 19.000 -0.017 0.000 0.956 81 A HN 0.227 nan 8.150 nan 0.000 0.497 82 L N -1.210 119.977 121.223 -0.060 0.000 2.275 82 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 82 L C 1.992 178.827 176.870 -0.059 0.000 1.119 82 L CA 1.460 56.255 54.840 -0.076 0.000 0.790 82 L CB -0.102 41.889 42.059 -0.113 0.000 0.919 82 L HN 0.424 nan 8.230 nan 0.000 0.443 83 D N -0.655 119.719 120.400 -0.044 0.000 2.249 83 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 83 D C 0.808 177.091 176.300 -0.027 0.000 0.962 83 D CA 0.531 54.511 54.000 -0.035 0.000 0.860 83 D CB 0.237 41.022 40.800 -0.025 0.000 0.955 83 D HN 0.014 nan 8.370 nan 0.000 0.505 84 D N 0.724 121.109 120.400 -0.025 0.000 2.557 84 D HA 0.005 4.645 4.640 -0.000 0.000 0.236 84 D C 1.702 177.988 176.300 -0.023 0.000 1.154 84 D CA -0.281 53.707 54.000 -0.020 0.000 0.985 84 D CB -0.276 40.516 40.800 -0.014 0.000 1.010 84 D HN 0.303 nan 8.370 nan 0.000 0.516 85 I N 3.400 123.955 120.570 -0.025 0.000 2.143 85 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 85 I C -0.932 175.173 176.117 -0.021 0.000 1.068 85 I CA 1.406 62.690 61.300 -0.026 0.000 1.326 85 I CB -0.479 37.506 38.000 -0.025 0.000 1.028 85 I HN 0.222 nan 8.210 nan 0.000 0.412 86 P HA -0.084 nan 4.420 nan 0.000 0.221 86 P C 1.488 178.781 177.300 -0.012 0.000 1.150 86 P CA 1.664 64.756 63.100 -0.013 0.000 0.800 86 P CB -0.141 31.552 31.700 -0.011 0.000 0.787 87 T N 0.278 114.823 114.554 -0.014 0.000 2.937 87 T HA -0.012 4.338 4.350 -0.000 0.000 0.260 87 T C 1.744 176.436 174.700 -0.014 0.000 1.051 87 T CA 0.335 62.427 62.100 -0.013 0.000 1.141 87 T CB -0.755 68.105 68.868 -0.013 0.000 0.879 87 T HN -0.032 nan 8.240 nan 0.000 0.459 88 L N 1.779 122.991 121.223 -0.018 0.000 2.187 88 L HA -0.059 4.281 4.340 -0.000 0.000 0.213 88 L C 2.225 179.086 176.870 -0.015 0.000 1.100 88 L CA 1.590 56.417 54.840 -0.022 0.000 0.765 88 L CB -0.590 41.449 42.059 -0.033 0.000 0.904 88 L HN 0.081 nan 8.230 nan 0.000 0.437 89 E N -0.448 119.744 120.200 -0.013 0.000 2.012 89 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 89 E C 2.234 178.837 176.600 0.005 0.000 1.007 89 E CA 1.671 58.066 56.400 -0.008 0.000 0.816 89 E CB -0.786 28.909 29.700 -0.008 0.000 0.762 89 E HN 0.465 nan 8.360 nan 0.000 0.451 90 S N 0.863 116.567 115.700 0.006 0.000 2.374 90 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 90 S C 1.927 176.549 174.600 0.037 0.000 1.037 90 S CA 1.584 59.795 58.200 0.018 0.000 1.024 90 S CB -0.245 62.955 63.200 -0.001 0.000 0.861 90 S HN 0.116 nan 8.310 nan 0.000 0.456 91 M N 1.410 121.021 119.600 0.018 0.000 2.163 91 M HA -0.135 4.345 4.480 -0.000 0.000 0.258 91 M C 1.851 178.192 176.300 0.069 0.000 1.071 91 M CA 1.629 56.948 55.300 0.032 0.000 1.093 91 M CB -1.196 31.407 32.600 0.005 0.000 1.285 91 M HN 0.279 nan 8.290 nan 0.000 0.420 92 L N -0.919 120.324 121.223 0.033 0.000 1.956 92 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 92 L C 2.112 179.007 176.870 0.041 0.000 1.073 92 L CA 1.575 56.428 54.840 0.021 0.000 0.762 92 L CB -1.481 40.571 42.059 -0.011 0.000 0.889 92 L HN 0.243 nan 8.230 nan 0.000 0.433 93 D N -0.842 119.582 120.400 0.041 0.000 2.192 93 D HA -0.284 4.356 4.640 -0.000 0.000 0.189 93 D C 1.994 178.344 176.300 0.083 0.000 1.007 93 D CA 2.056 56.084 54.000 0.047 0.000 0.859 93 D CB -0.404 40.427 40.800 0.051 0.000 0.936 93 D HN 0.411 nan 8.370 nan 0.000 0.447 94 H N 0.152 119.234 119.070 0.020 0.000 2.254 94 H HA -0.054 4.502 4.556 -0.000 0.000 0.294 94 H C 2.333 177.704 175.328 0.071 0.000 1.071 94 H CA 1.570 57.642 56.048 0.039 0.000 1.228 94 H CB -0.695 29.089 29.762 0.037 0.000 1.358 94 H HN 0.060 nan 8.280 nan 0.000 0.495 95 L N -0.323 120.995 121.223 0.159 0.000 2.051 95 L HA -0.314 4.026 4.340 -0.000 0.000 0.214 95 L C 2.802 179.770 176.870 0.164 0.000 1.076 95 L CA 1.209 56.151 54.840 0.170 0.000 0.758 95 L CB -0.760 41.388 42.059 0.150 0.000 0.890 95 L HN 0.480 nan 8.230 nan 0.000 0.433 96 A N 0.262 123.109 122.820 0.045 0.000 1.841 96 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 96 A C 2.425 180.029 177.584 0.033 0.000 1.199 96 A CA 2.043 54.076 52.037 -0.007 0.000 0.621 96 A CB -1.539 17.436 19.000 -0.042 0.000 0.835 96 A HN 0.450 nan 8.150 nan 0.000 0.445 97 G N -0.953 107.842 108.800 -0.007 0.000 2.513 97 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 97 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 97 G C 1.570 176.450 174.900 -0.033 0.000 1.160 97 G CA 1.151 46.231 45.100 -0.034 0.000 0.767 97 G HN 0.675 nan 8.290 nan 0.000 0.571 98 Q N -0.797 118.969 119.800 -0.055 0.000 2.234 98 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 98 Q C 2.229 178.199 176.000 -0.049 0.000 0.980 98 Q CA 1.453 57.219 55.803 -0.062 0.000 0.869 98 Q CB -0.090 28.611 28.738 -0.061 0.000 0.912 98 Q HN 0.692 nan 8.270 nan 0.000 0.436 99 H N -0.921 118.158 119.070 0.014 0.000 2.439 99 H HA 0.194 4.750 4.556 -0.000 0.000 0.299 99 H C 1.879 177.215 175.328 0.014 0.000 1.033 99 H CA 0.792 56.874 56.048 0.056 0.000 1.348 99 H CB -0.027 29.806 29.762 0.119 0.000 1.449 99 H HN 0.236 nan 8.280 nan 0.000 0.544 100 A N 0.474 123.354 122.820 0.101 0.000 2.032 100 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 100 A C 2.354 179.947 177.584 0.016 0.000 1.165 100 A CA 1.741 53.799 52.037 0.036 0.000 0.645 100 A CB -0.934 18.069 19.000 0.005 0.000 0.807 100 A HN 0.327 nan 8.150 nan 0.000 0.453 101 V N -0.027 119.889 119.914 0.003 0.000 3.041 101 V HA 0.012 4.132 4.120 -0.000 0.000 0.260 101 V C 0.452 176.533 176.094 -0.022 0.000 1.105 101 V CA 0.510 62.801 62.300 -0.015 0.000 1.125 101 V CB -0.650 31.157 31.823 -0.027 0.000 0.730 101 V HN 0.411 nan 8.190 nan 0.000 0.479 102 R N 2.540 123.025 120.500 -0.025 0.000 2.272 102 R HA 0.202 4.542 4.340 -0.000 0.000 0.334 102 R C -0.524 175.761 176.300 -0.024 0.000 1.117 102 R CA -0.258 55.816 56.100 -0.044 0.000 0.966 102 R CB -0.544 29.707 30.300 -0.081 0.000 1.049 102 R HN 0.432 nan 8.270 nan 0.000 0.477 103 D N 1.586 121.969 120.400 -0.028 0.000 2.451 103 D HA 0.112 4.752 4.640 -0.000 0.000 0.254 103 D C 1.265 177.550 176.300 -0.024 0.000 1.204 103 D CA 1.078 55.066 54.000 -0.019 0.000 0.896 103 D CB 1.000 41.788 40.800 -0.020 0.000 1.136 103 D HN 0.782 nan 8.370 nan 0.000 0.499 104 G N 1.341 110.138 108.800 -0.005 0.000 2.797 104 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.195 104 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.195 104 G C 0.402 175.319 174.900 0.029 0.000 1.026 104 G CA -0.082 45.016 45.100 -0.002 0.000 0.759 104 G HN 0.621 nan 8.290 nan 0.000 0.475 105 V N 1.546 121.491 119.914 0.052 0.000 2.493 105 V HA 0.601 4.721 4.120 -0.000 0.000 0.292 105 V C 0.540 176.712 176.094 0.129 0.000 1.016 105 V CA 0.664 63.045 62.300 0.135 0.000 1.097 105 V CB 0.681 32.645 31.823 0.235 0.000 0.947 105 V HN 0.751 nan 8.190 nan 0.000 0.479 106 T N 3.904 118.546 114.554 0.147 0.000 2.928 106 T HA 0.572 4.922 4.350 -0.000 0.000 0.284 106 T C 1.303 176.076 174.700 0.121 0.000 1.008 106 T CA 0.177 62.341 62.100 0.107 0.000 1.057 106 T CB 1.351 70.275 68.868 0.093 0.000 1.018 106 T HN 1.168 nan 8.240 nan 0.000 0.493 107 G N 1.510 110.335 108.800 0.041 0.000 2.653 107 G HA2 0.195 4.155 3.960 -0.000 0.000 0.212 107 G HA3 0.195 4.155 3.960 -0.000 0.000 0.212 107 G C 1.076 176.013 174.900 0.061 0.000 1.138 107 G CA 0.568 45.661 45.100 -0.012 0.000 0.782 107 G HN 0.932 nan 8.290 nan 0.000 0.535 108 A N -0.415 122.471 122.820 0.110 0.000 2.382 108 A HA 0.518 4.838 4.320 -0.000 0.000 0.228 108 A C 2.314 179.996 177.584 0.162 0.000 1.217 108 A CA 1.074 53.182 52.037 0.117 0.000 0.923 108 A CB 0.023 19.070 19.000 0.078 0.000 0.979 108 A HN 0.301 nan 8.150 nan 0.000 0.515 109 G N -0.386 108.547 108.800 0.223 0.000 2.422 109 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 109 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 109 G C 1.236 176.252 174.900 0.192 0.000 1.146 109 G CA 1.149 46.380 45.100 0.219 0.000 0.769 109 G HN 0.367 nan 8.290 nan 0.000 0.547 110 F N 0.531 120.501 119.950 0.033 0.000 2.146 110 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 110 F C 2.946 178.743 175.800 -0.006 0.000 1.096 110 F CA 1.284 59.283 58.000 -0.000 0.000 1.275 110 F CB -0.614 38.367 39.000 -0.031 0.000 1.008 110 F HN 0.081 nan 8.300 nan 0.000 0.480 111 Q N 0.360 120.273 119.800 0.189 0.000 2.133 111 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 111 Q C 2.247 178.279 176.000 0.053 0.000 0.991 111 Q CA 1.732 57.594 55.803 0.100 0.000 0.867 111 Q CB -0.608 28.178 28.738 0.080 0.000 0.911 111 Q HN 0.415 nan 8.270 nan 0.000 0.417 112 L N -0.979 120.273 121.223 0.047 0.000 1.994 112 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 112 L C 2.351 179.194 176.870 -0.044 0.000 1.071 112 L CA 1.297 56.145 54.840 0.013 0.000 0.745 112 L CB -0.547 41.534 42.059 0.035 0.000 0.892 112 L HN 0.372 nan 8.230 nan 0.000 0.431 113 M N 0.375 119.919 119.600 -0.094 0.000 2.088 113 M HA -0.256 4.224 4.480 -0.000 0.000 0.256 113 M C 2.299 178.515 176.300 -0.140 0.000 1.071 113 M CA 2.239 57.422 55.300 -0.195 0.000 1.097 113 M CB -0.641 31.760 32.600 -0.331 0.000 1.315 113 M HN 0.224 nan 8.290 nan 0.000 0.406 114 A N -0.961 121.818 122.820 -0.069 0.000 1.859 114 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 114 A C 2.230 179.795 177.584 -0.031 0.000 1.209 114 A CA 3.086 55.108 52.037 -0.024 0.000 0.639 114 A CB -1.717 17.300 19.000 0.028 0.000 0.835 114 A HN 0.629 nan 8.150 nan 0.000 0.450 115 T N -0.257 114.286 114.554 -0.019 0.000 2.714 115 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 115 T C 1.823 176.488 174.700 -0.057 0.000 1.036 115 T CA 1.751 63.838 62.100 -0.022 0.000 1.148 115 T CB -0.628 68.234 68.868 -0.010 0.000 0.856 115 T HN 0.204 nan 8.240 nan 0.000 0.462 116 V N 1.201 121.062 119.914 -0.088 0.000 2.270 116 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 116 V C 2.515 178.519 176.094 -0.149 0.000 1.043 116 V CA 1.485 63.711 62.300 -0.123 0.000 1.014 116 V CB -0.736 30.987 31.823 -0.167 0.000 0.645 116 V HN 0.426 nan 8.190 nan 0.000 0.447 117 L N -0.937 120.192 121.223 -0.157 0.000 2.043 117 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 117 L C 2.695 179.433 176.870 -0.219 0.000 1.075 117 L CA 1.497 56.228 54.840 -0.181 0.000 0.752 117 L CB -0.530 41.446 42.059 -0.138 0.000 0.891 117 L HN 0.308 nan 8.230 nan 0.000 0.432 118 M N -0.218 119.305 119.600 -0.128 0.000 2.117 118 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 118 M C 2.236 178.437 176.300 -0.166 0.000 1.065 118 M CA 1.815 57.062 55.300 -0.088 0.000 1.114 118 M CB -0.991 31.624 32.600 0.024 0.000 1.361 118 M HN 0.426 nan 8.290 nan 0.000 0.408 119 E N -0.598 119.518 120.200 -0.139 0.000 2.358 119 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 119 E C 1.468 177.953 176.600 -0.191 0.000 1.010 119 E CA 1.439 57.758 56.400 -0.134 0.000 0.856 119 E CB -0.146 29.502 29.700 -0.085 0.000 0.795 119 E HN 0.504 nan 8.360 nan 0.000 0.504 120 S N -0.604 114.950 115.700 -0.244 0.000 2.559 120 S HA 0.109 4.579 4.470 -0.000 0.000 0.226 120 S C 1.636 176.025 174.600 -0.352 0.000 1.030 120 S CA -0.416 57.635 58.200 -0.248 0.000 0.956 120 S CB 0.154 63.246 63.200 -0.181 0.000 0.900 120 S HN 0.073 nan 8.310 nan 0.000 0.510 121 L N 3.259 124.159 121.223 -0.539 0.000 2.046 121 L HA 0.152 4.492 4.340 -0.000 0.000 0.208 121 L C -0.879 175.491 176.870 -0.832 0.000 1.077 121 L CA 1.504 55.913 54.840 -0.719 0.000 0.747 121 L CB -1.338 40.088 42.059 -1.055 0.000 0.896 121 L HN 0.234 nan 8.230 nan 0.000 0.432 122 P HA -0.192 nan 4.420 nan 0.000 0.223 122 P C 1.170 178.288 177.300 -0.304 0.000 1.144 122 P CA 1.092 63.783 63.100 -0.681 0.000 0.783 122 P CB 0.020 31.415 31.700 -0.509 0.000 0.771 123 Q N -0.092 119.540 119.800 -0.281 0.000 2.083 123 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 123 Q C 2.278 178.199 176.000 -0.131 0.000 0.969 123 Q CA 1.692 57.397 55.803 -0.164 0.000 0.838 123 Q CB -0.644 28.006 28.738 -0.146 0.000 0.900 123 Q HN 0.347 nan 8.270 nan 0.000 0.436 124 V N -2.705 117.116 119.914 -0.156 0.000 2.795 124 V HA 0.128 4.248 4.120 -0.000 0.000 0.243 124 V C 1.465 177.515 176.094 -0.072 0.000 1.069 124 V CA -0.031 62.208 62.300 -0.102 0.000 1.089 124 V CB -0.412 31.354 31.823 -0.094 0.000 0.756 124 V HN -0.137 nan 8.190 nan 0.000 0.471 125 V N 1.930 121.789 119.914 -0.092 0.000 2.924 125 V HA 0.129 4.249 4.120 -0.000 0.000 0.305 125 V C 1.580 177.710 176.094 0.060 0.000 1.073 125 V CA 0.134 62.449 62.300 0.024 0.000 1.098 125 V CB 1.083 32.979 31.823 0.121 0.000 1.000 125 V HN 0.463 nan 8.190 nan 0.000 0.484 126 E N 3.354 123.615 120.200 0.102 0.000 2.007 126 E HA -0.027 4.323 4.350 -0.000 0.000 0.204 126 E C 1.566 178.238 176.600 0.120 0.000 0.933 126 E CA 1.150 57.603 56.400 0.089 0.000 0.924 126 E CB -0.399 29.349 29.700 0.080 0.000 0.868 126 E HN 0.833 nan 8.360 nan 0.000 0.535 127 G N 1.347 110.226 108.800 0.133 0.000 3.574 127 G HA2 0.083 4.043 3.960 -0.000 0.000 0.262 127 G HA3 0.083 4.043 3.960 -0.000 0.000 0.262 127 G C -0.127 174.883 174.900 0.182 0.000 1.231 127 G CA -0.508 44.670 45.100 0.130 0.000 1.608 127 G HN 0.056 nan 8.290 nan 0.000 0.628 128 F N 1.668 121.654 119.950 0.060 0.000 2.517 128 F HA -0.068 4.459 4.527 -0.000 0.000 0.398 128 F C 0.445 176.303 175.800 0.097 0.000 1.005 128 F CA 0.013 58.053 58.000 0.066 0.000 1.221 128 F CB 0.621 39.596 39.000 -0.041 0.000 0.936 128 F HN 0.259 nan 8.300 nan 0.000 0.557 129 N N 8.475 126.834 118.700 -0.568 0.000 2.626 129 N HA 0.280 5.019 4.740 -0.000 0.000 0.242 129 N C -1.976 173.150 175.510 -0.641 0.000 1.005 129 N CA -2.260 50.551 53.050 -0.398 0.000 0.905 129 N CB 1.399 39.815 38.487 -0.119 0.000 1.128 129 N HN 0.262 nan 8.380 nan 0.000 0.512 130 P HA -0.099 nan 4.420 nan 0.000 0.216 130 P C 0.443 177.712 177.300 -0.050 0.000 1.150 130 P CA 1.035 63.989 63.100 -0.244 0.000 0.837 130 P CB 0.748 32.465 31.700 0.028 0.000 0.786 131 D N 0.447 120.816 120.400 -0.051 0.000 2.077 131 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 131 D C 2.316 178.607 176.300 -0.016 0.000 0.989 131 D CA 1.878 55.868 54.000 -0.016 0.000 0.831 131 D CB -1.071 39.717 40.800 -0.021 0.000 0.979 131 D HN 0.047 nan 8.370 nan 0.000 0.449 132 A N 0.004 122.796 122.820 -0.046 0.000 1.917 132 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 132 A C 2.219 179.742 177.584 -0.101 0.000 1.182 132 A CA 1.642 53.627 52.037 -0.088 0.000 0.633 132 A CB -1.303 17.623 19.000 -0.123 0.000 0.819 132 A HN 0.345 nan 8.150 nan 0.000 0.448 133 W N -0.509 120.692 121.300 -0.165 0.000 2.355 133 W HA -0.026 4.634 4.660 -0.000 0.000 0.309 133 W C 2.850 179.342 176.519 -0.045 0.000 1.206 133 W CA 1.737 59.024 57.345 -0.097 0.000 1.284 133 W CB -0.364 29.032 29.460 -0.106 0.000 1.145 133 W HN 0.389 nan 8.180 nan 0.000 0.502 134 A N -0.509 122.422 122.820 0.186 0.000 1.877 134 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 134 A C 2.028 179.643 177.584 0.051 0.000 1.186 134 A CA 2.262 54.370 52.037 0.117 0.000 0.620 134 A CB -1.197 17.852 19.000 0.082 0.000 0.822 134 A HN 0.173 nan 8.150 nan 0.000 0.443 135 S N -1.124 114.584 115.700 0.013 0.000 2.370 135 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 135 S C 1.897 176.472 174.600 -0.042 0.000 1.033 135 S CA 1.578 59.767 58.200 -0.019 0.000 1.011 135 S CB -0.572 62.607 63.200 -0.036 0.000 0.852 135 S HN 0.727 nan 8.310 nan 0.000 0.457 136 c N 0.399 118.952 118.600 -0.077 0.000 2.507 136 c HA 0.286 4.856 4.570 -0.000 0.000 0.280 136 c C 2.451 176.492 174.090 -0.082 0.000 1.345 136 c CA -0.277 55.982 56.329 -0.116 0.000 1.736 136 c CB -1.246 41.128 42.510 -0.227 0.000 2.060 136 c HN 0.520 nan 8.230 nan 0.000 0.498 137 L N 1.314 122.525 121.223 -0.021 0.000 1.976 137 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 137 L C 2.802 179.687 176.870 0.025 0.000 1.071 137 L CA 1.795 56.656 54.840 0.034 0.000 0.746 137 L CB -0.520 41.641 42.059 0.170 0.000 0.890 137 L HN 0.318 nan 8.230 nan 0.000 0.432 138 A N -0.308 122.532 122.820 0.034 0.000 1.978 138 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 138 A C 2.259 179.843 177.584 0.000 0.000 1.170 138 A CA 1.653 53.705 52.037 0.024 0.000 0.636 138 A CB -1.373 17.642 19.000 0.025 0.000 0.810 138 A HN 0.566 nan 8.150 nan 0.000 0.448 139 G N 0.770 109.561 108.800 -0.015 0.000 2.446 139 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 139 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 139 G C 1.482 176.363 174.900 -0.033 0.000 1.168 139 G CA 1.387 46.469 45.100 -0.029 0.000 0.771 139 G HN 0.897 nan 8.290 nan 0.000 0.551 140 I N -2.319 118.231 120.570 -0.034 0.000 3.462 140 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 140 I C 2.654 178.761 176.117 -0.016 0.000 1.236 140 I CA 0.803 62.081 61.300 -0.035 0.000 1.418 140 I CB -0.041 37.928 38.000 -0.051 0.000 1.102 140 I HN 0.093 nan 8.210 nan 0.000 0.441 141 A N 1.913 124.742 122.820 0.015 0.000 1.972 141 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 141 A C 2.521 180.099 177.584 -0.011 0.000 1.169 141 A CA 1.809 53.889 52.037 0.073 0.000 0.635 141 A CB -0.722 18.341 19.000 0.105 0.000 0.810 141 A HN 0.576 nan 8.150 nan 0.000 0.446 142 A N -0.475 122.327 122.820 -0.030 0.000 1.968 142 A HA 0.298 4.618 4.320 -0.000 0.000 0.217 142 A C 2.393 179.922 177.584 -0.091 0.000 1.169 142 A CA 1.673 53.674 52.037 -0.060 0.000 0.638 142 A CB -0.685 18.293 19.000 -0.037 0.000 0.812 142 A HN 0.917 nan 8.150 nan 0.000 0.446 143 A N -0.159 122.614 122.820 -0.077 0.000 1.930 143 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 143 A C 2.059 179.574 177.584 -0.115 0.000 1.176 143 A CA 1.121 53.111 52.037 -0.079 0.000 0.632 143 A CB -0.461 18.507 19.000 -0.053 0.000 0.819 143 A HN 0.441 nan 8.150 nan 0.000 0.445 144 I N 0.892 121.378 120.570 -0.141 0.000 2.226 144 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 144 I C 1.258 177.134 176.117 -0.402 0.000 1.100 144 I CA 1.378 62.553 61.300 -0.208 0.000 1.374 144 I CB -0.190 37.718 38.000 -0.153 0.000 1.057 144 I HN 0.393 nan 8.210 nan 0.000 0.413 145 S N -0.148 115.225 115.700 -0.546 0.000 3.940 145 S HA 0.214 4.684 4.470 -0.000 0.000 0.210 145 S C 0.349 174.774 174.600 -0.292 0.000 1.419 145 S CA -0.504 57.334 58.200 -0.604 0.000 0.912 145 S CB 0.559 63.296 63.200 -0.771 0.000 1.489 145 S HN 0.117 nan 8.310 nan 0.000 0.469 146 S N 2.227 117.803 115.700 -0.207 0.000 2.694 146 S HA 0.696 5.166 4.470 -0.000 0.000 0.211 146 S C -0.174 174.368 174.600 -0.096 0.000 1.328 146 S CA -0.106 58.020 58.200 -0.122 0.000 1.236 146 S CB -0.509 62.638 63.200 -0.089 0.000 1.121 146 S HN 1.180 nan 8.310 nan 0.000 0.517 147 A N 2.512 125.270 122.820 -0.103 0.000 2.541 147 A HA 0.526 4.846 4.320 -0.000 0.000 0.312 147 A C -0.890 176.657 177.584 -0.062 0.000 1.025 147 A CA -0.633 51.364 52.037 -0.067 0.000 0.887 147 A CB 0.099 19.069 19.000 -0.051 0.000 1.189 147 A HN 0.620 nan 8.150 nan 0.000 0.377 148 L N 0.000 121.201 121.223 -0.037 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 148 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502