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 3a59_1_D DATA FIRST_RESID 1 DATA SEQUENCE VQWSAEEKQL ISGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFTK EFTPECQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.923 176.094 -0.285 0.000 1.182 1 V CA 0.000 62.132 62.300 -0.280 0.000 1.235 1 V CB 0.000 31.571 31.823 -0.420 0.000 1.184 2 Q N 2.944 122.560 119.800 -0.306 0.000 2.240 2 Q HA 0.551 4.862 4.340 -0.047 0.000 0.260 2 Q C -1.627 174.152 176.000 -0.368 0.000 1.018 2 Q CA -0.288 55.389 55.803 -0.211 0.000 0.898 2 Q CB 2.464 31.143 28.738 -0.099 0.000 1.301 2 Q HN 0.761 nan 8.270 nan 0.000 0.469 3 W N 0.680 121.948 121.300 -0.054 0.000 2.600 3 W HA 0.308 4.939 4.660 -0.048 0.000 0.325 3 W C 0.200 176.687 176.519 -0.053 0.000 1.034 3 W CA -0.574 56.734 57.345 -0.062 0.000 1.226 3 W CB 1.597 31.013 29.460 -0.074 0.000 1.379 3 W HN 0.484 nan 8.180 nan 0.000 0.466 4 S N 1.792 117.587 115.700 0.158 0.000 2.565 4 S HA 0.427 4.869 4.470 -0.047 0.000 0.276 4 S C 1.192 175.845 174.600 0.088 0.000 1.326 4 S CA 0.006 58.257 58.200 0.085 0.000 1.045 4 S CB 1.641 64.866 63.200 0.042 0.000 0.918 4 S HN 0.737 nan 8.310 nan 0.000 0.505 5 A N 2.526 125.376 122.820 0.051 0.000 2.084 5 A HA -0.106 4.186 4.320 -0.047 0.000 0.221 5 A C 1.844 179.441 177.584 0.021 0.000 1.161 5 A CA 1.878 53.933 52.037 0.031 0.000 0.653 5 A CB -0.838 18.173 19.000 0.018 0.000 0.802 5 A HN 0.890 nan 8.150 nan 0.000 0.457 6 E N 0.091 120.307 120.200 0.027 0.000 2.158 6 E HA -0.059 4.263 4.350 -0.047 0.000 0.191 6 E C 1.883 178.496 176.600 0.021 0.000 0.982 6 E CA 1.149 57.560 56.400 0.018 0.000 0.823 6 E CB -0.231 29.479 29.700 0.016 0.000 0.766 6 E HN 0.777 nan 8.360 nan 0.000 0.468 7 E N 0.978 121.216 120.200 0.063 0.000 2.028 7 E HA -0.145 4.177 4.350 -0.047 0.000 0.191 7 E C 1.660 178.261 176.600 0.002 0.000 0.988 7 E CA 1.052 57.522 56.400 0.116 0.000 0.799 7 E CB -0.182 29.707 29.700 0.316 0.000 0.755 7 E HN 0.177 nan 8.360 nan 0.000 0.447 8 K N 0.463 120.841 120.400 -0.037 0.000 2.442 8 K HA -0.132 4.160 4.320 -0.047 0.000 0.198 8 K C 2.073 178.584 176.600 -0.147 0.000 1.042 8 K CA 0.672 56.841 56.287 -0.196 0.000 0.958 8 K CB 0.069 32.470 32.500 -0.165 0.000 0.766 8 K HN -0.040 nan 8.250 nan 0.000 0.474 9 Q N 0.758 120.513 119.800 -0.075 0.000 2.178 9 Q HA 0.029 4.340 4.340 -0.047 0.000 0.195 9 Q C 1.833 177.812 176.000 -0.035 0.000 0.960 9 Q CA 0.862 56.639 55.803 -0.044 0.000 0.843 9 Q CB -0.164 28.564 28.738 -0.016 0.000 0.927 9 Q HN 0.068 nan 8.270 nan 0.000 0.487 10 L N 0.764 121.965 121.223 -0.037 0.000 1.956 10 L HA -0.189 4.123 4.340 -0.047 0.000 0.216 10 L C 2.326 179.183 176.870 -0.022 0.000 1.073 10 L CA 1.788 56.615 54.840 -0.021 0.000 0.762 10 L CB -1.264 40.777 42.059 -0.030 0.000 0.889 10 L HN 0.318 nan 8.230 nan 0.000 0.433 11 I N -0.949 119.509 120.570 -0.186 0.000 2.113 11 I HA -0.449 3.692 4.170 -0.047 0.000 0.242 11 I C 2.509 178.593 176.117 -0.055 0.000 1.057 11 I CA 1.917 62.982 61.300 -0.391 0.000 1.314 11 I CB -0.725 36.882 38.000 -0.656 0.000 1.022 11 I HN 0.422 nan 8.210 nan 0.000 0.408 12 S N 1.065 116.731 115.700 -0.058 0.000 2.325 12 S HA -0.072 4.370 4.470 -0.047 0.000 0.213 12 S C 2.290 177.003 174.600 0.190 0.000 1.031 12 S CA 0.784 59.030 58.200 0.076 0.000 0.984 12 S CB -1.655 61.534 63.200 -0.017 0.000 0.939 12 S HN 0.477 nan 8.310 nan 0.000 0.438 13 G N 2.546 111.411 108.800 0.107 0.000 2.597 13 G HA2 -0.249 3.683 3.960 -0.047 0.000 0.222 13 G HA3 -0.249 3.683 3.960 -0.047 0.000 0.222 13 G C 1.403 176.391 174.900 0.147 0.000 1.135 13 G CA 1.311 46.476 45.100 0.109 0.000 0.759 13 G HN 0.392 nan 8.290 nan 0.000 0.595 14 L N -0.272 121.061 121.223 0.183 0.000 2.109 14 L HA 0.064 4.376 4.340 -0.047 0.000 0.207 14 L C 2.359 179.371 176.870 0.237 0.000 1.086 14 L CA 1.528 56.472 54.840 0.173 0.000 0.760 14 L CB -1.014 41.180 42.059 0.224 0.000 0.910 14 L HN 0.617 nan 8.230 nan 0.000 0.437 15 W N 0.967 122.393 121.300 0.209 0.000 2.374 15 W HA -0.139 4.492 4.660 -0.048 0.000 0.288 15 W C 1.707 178.315 176.519 0.148 0.000 1.218 15 W CA 1.266 58.755 57.345 0.239 0.000 1.245 15 W CB -0.361 29.238 29.460 0.232 0.000 1.126 15 W HN 0.308 nan 8.180 nan 0.000 0.545 16 G N 0.885 109.781 108.800 0.160 0.000 2.535 16 G HA2 -0.247 3.684 3.960 -0.047 0.000 0.218 16 G HA3 -0.247 3.684 3.960 -0.047 0.000 0.218 16 G C 1.329 176.214 174.900 -0.025 0.000 1.122 16 G CA 0.600 45.731 45.100 0.051 0.000 0.769 16 G HN 0.347 nan 8.290 nan 0.000 0.549 17 K N -0.091 120.313 120.400 0.006 0.000 2.374 17 K HA 0.249 4.540 4.320 -0.047 0.000 0.202 17 K C -0.051 176.576 176.600 0.045 0.000 1.040 17 K CA -0.297 56.028 56.287 0.063 0.000 1.085 17 K CB 1.547 34.177 32.500 0.218 0.000 0.873 17 K HN 0.096 nan 8.250 nan 0.000 0.539 18 V N 2.652 122.475 119.914 -0.151 0.000 2.485 18 V HA -0.038 4.053 4.120 -0.047 0.000 0.287 18 V C 0.197 176.107 176.094 -0.307 0.000 1.022 18 V CA -0.373 61.775 62.300 -0.254 0.000 1.067 18 V CB 0.170 31.588 31.823 -0.676 0.000 0.967 18 V HN 0.294 nan 8.190 nan 0.000 0.479 19 N N 3.964 122.518 118.700 -0.243 0.000 2.448 19 N HA 0.180 4.892 4.740 -0.047 0.000 0.250 19 N C 0.906 176.275 175.510 -0.235 0.000 1.136 19 N CA -0.435 52.475 53.050 -0.233 0.000 0.953 19 N CB 1.088 39.434 38.487 -0.236 0.000 1.251 19 N HN 0.482 nan 8.380 nan 0.000 0.502 20 V N 3.487 123.277 119.914 -0.207 0.000 2.332 20 V HA -0.269 3.823 4.120 -0.047 0.000 0.248 20 V C 2.328 178.370 176.094 -0.087 0.000 1.055 20 V CA 2.182 64.395 62.300 -0.145 0.000 1.038 20 V CB -0.951 30.825 31.823 -0.078 0.000 0.651 20 V HN 0.829 nan 8.190 nan 0.000 0.450 21 A N -0.113 122.659 122.820 -0.079 0.000 2.019 21 A HA -0.205 4.087 4.320 -0.047 0.000 0.219 21 A C 1.901 179.452 177.584 -0.054 0.000 1.164 21 A CA 2.090 54.098 52.037 -0.049 0.000 0.644 21 A CB -0.378 18.597 19.000 -0.042 0.000 0.805 21 A HN 0.617 nan 8.150 nan 0.000 0.449 22 D N -0.994 119.348 120.400 -0.096 0.000 2.652 22 D HA -0.006 4.606 4.640 -0.047 0.000 0.261 22 D C 2.011 178.252 176.300 -0.099 0.000 1.024 22 D CA 1.086 55.032 54.000 -0.091 0.000 0.958 22 D CB -1.040 39.692 40.800 -0.114 0.000 1.113 22 D HN 0.367 nan 8.370 nan 0.000 0.471 23 C N 1.685 120.874 119.300 -0.186 0.000 2.396 23 C HA -0.086 4.346 4.460 -0.047 0.000 0.277 23 C C 2.758 177.699 174.990 -0.081 0.000 1.231 23 C CA 1.161 60.086 59.018 -0.155 0.000 1.775 23 C CB -1.420 26.190 27.740 -0.216 0.000 2.036 23 C HN 0.498 nan 8.230 nan 0.000 0.484 24 G N 0.192 108.957 108.800 -0.058 0.000 2.418 24 G HA2 0.021 3.952 3.960 -0.047 0.000 0.217 24 G HA3 0.021 3.952 3.960 -0.047 0.000 0.217 24 G C 1.856 176.760 174.900 0.006 0.000 1.158 24 G CA 1.060 46.156 45.100 -0.007 0.000 0.771 24 G HN 0.644 nan 8.290 nan 0.000 0.545 25 A N 1.088 123.906 122.820 -0.005 0.000 1.855 25 A HA 0.003 4.294 4.320 -0.047 0.000 0.215 25 A C 2.168 179.752 177.584 0.001 0.000 1.191 25 A CA 1.907 53.948 52.037 0.006 0.000 0.613 25 A CB -0.445 18.555 19.000 0.001 0.000 0.829 25 A HN 0.442 nan 8.150 nan 0.000 0.442 26 E N -0.029 120.168 120.200 -0.005 0.000 2.038 26 E HA -0.133 4.188 4.350 -0.047 0.000 0.195 26 E C 2.321 178.916 176.600 -0.008 0.000 1.000 26 E CA 0.990 57.387 56.400 -0.005 0.000 0.803 26 E CB -0.418 29.288 29.700 0.009 0.000 0.750 26 E HN 0.582 nan 8.360 nan 0.000 0.448 27 A N 1.235 124.049 122.820 -0.010 0.000 1.940 27 A HA -0.245 4.047 4.320 -0.047 0.000 0.221 27 A C 2.175 179.775 177.584 0.028 0.000 1.190 27 A CA 1.691 53.726 52.037 -0.003 0.000 0.647 27 A CB -0.547 18.441 19.000 -0.020 0.000 0.821 27 A HN 0.231 nan 8.150 nan 0.000 0.457 28 L N -1.241 120.000 121.223 0.031 0.000 2.145 28 L HA 0.261 4.572 4.340 -0.047 0.000 0.201 28 L C 2.737 179.602 176.870 -0.009 0.000 1.075 28 L CA 1.832 56.694 54.840 0.037 0.000 0.773 28 L CB -1.024 41.061 42.059 0.042 0.000 0.936 28 L HN 0.331 nan 8.230 nan 0.000 0.451 29 A N 0.066 122.875 122.820 -0.019 0.000 1.927 29 A HA -0.297 3.995 4.320 -0.047 0.000 0.220 29 A C 2.385 179.940 177.584 -0.047 0.000 1.185 29 A CA 2.253 54.269 52.037 -0.036 0.000 0.639 29 A CB -0.665 18.320 19.000 -0.026 0.000 0.820 29 A HN 0.524 nan 8.150 nan 0.000 0.451 30 R N -1.382 119.095 120.500 -0.039 0.000 2.120 30 R HA -0.074 4.238 4.340 -0.047 0.000 0.234 30 R C 2.127 178.379 176.300 -0.080 0.000 1.123 30 R CA 1.291 57.352 56.100 -0.064 0.000 0.975 30 R CB -0.528 29.745 30.300 -0.045 0.000 0.866 30 R HN 0.530 nan 8.270 nan 0.000 0.446 31 L N 1.062 122.280 121.223 -0.009 0.000 1.973 31 L HA -0.112 4.199 4.340 -0.047 0.000 0.208 31 L C 2.033 178.884 176.870 -0.032 0.000 1.073 31 L CA 1.576 56.446 54.840 0.049 0.000 0.746 31 L CB -0.369 41.765 42.059 0.124 0.000 0.891 31 L HN 0.093 nan 8.230 nan 0.000 0.433 32 L N -0.674 120.527 121.223 -0.036 0.000 2.351 32 L HA -0.241 4.071 4.340 -0.047 0.000 0.220 32 L C 2.237 179.049 176.870 -0.098 0.000 1.127 32 L CA 1.223 56.029 54.840 -0.057 0.000 0.786 32 L CB -0.473 41.548 42.059 -0.064 0.000 0.914 32 L HN 0.414 nan 8.230 nan 0.000 0.443 33 I N -1.839 118.654 120.570 -0.127 0.000 2.927 33 I HA -0.084 4.057 4.170 -0.047 0.000 0.268 33 I C 1.894 177.872 176.117 -0.232 0.000 1.153 33 I CA 0.323 61.538 61.300 -0.143 0.000 1.459 33 I CB 0.335 38.267 38.000 -0.113 0.000 1.149 33 I HN -0.057 nan 8.210 nan 0.000 0.443 34 V N -0.371 119.299 119.914 -0.406 0.000 3.590 34 V HA -0.006 4.086 4.120 -0.047 0.000 0.265 34 V C -0.298 175.172 176.094 -1.039 0.000 1.239 34 V CA 0.645 62.526 62.300 -0.699 0.000 1.117 34 V CB -0.532 30.758 31.823 -0.888 0.000 0.818 34 V HN 0.277 nan 8.190 nan 0.000 0.451 35 Y N -0.629 119.475 120.300 -0.327 0.000 2.628 35 Y HA 0.417 4.952 4.550 -0.025 0.000 0.354 35 Y C -2.125 173.347 175.900 -0.713 0.000 1.061 35 Y CA -3.206 54.413 58.100 -0.802 0.000 1.251 35 Y CB 0.691 38.562 38.460 -0.982 0.000 1.098 35 Y HN 0.077 nan 8.280 nan 0.000 0.626 36 P HA -0.192 nan 4.420 nan 0.000 0.215 36 P C 1.480 178.757 177.300 -0.039 0.000 1.157 36 P CA 1.938 64.997 63.100 -0.068 0.000 0.868 36 P CB -0.062 31.682 31.700 0.074 0.000 0.788 37 W N 0.622 121.951 121.300 0.049 0.000 2.401 37 W HA -0.182 4.439 4.660 -0.064 0.000 0.264 37 W C 1.403 177.873 176.519 -0.082 0.000 1.209 37 W CA 1.588 58.918 57.345 -0.025 0.000 1.170 37 W CB -2.584 26.875 29.460 -0.003 0.000 1.134 37 W HN -0.018 nan 8.180 nan 0.000 0.587 38 T N -1.583 112.837 114.554 -0.222 0.000 2.821 38 T HA -0.216 4.106 4.350 -0.047 0.000 0.267 38 T C 1.584 176.287 174.700 0.004 0.000 1.046 38 T CA 1.565 63.634 62.100 -0.052 0.000 1.139 38 T CB -0.768 68.103 68.868 0.005 0.000 0.871 38 T HN 0.466 nan 8.240 nan 0.000 0.454 39 Q N 0.688 120.493 119.800 0.008 0.000 2.297 39 Q HA -0.087 4.225 4.340 -0.047 0.000 0.208 39 Q C 2.412 178.374 176.000 -0.063 0.000 0.981 39 Q CA 1.121 56.968 55.803 0.074 0.000 0.876 39 Q CB -0.346 28.406 28.738 0.025 0.000 0.921 39 Q HN 0.590 nan 8.270 nan 0.000 0.446 40 R N 0.625 120.932 120.500 -0.321 0.000 2.091 40 R HA -0.163 4.148 4.340 -0.047 0.000 0.238 40 R C 0.932 176.952 176.300 -0.466 0.000 1.136 40 R CA 1.497 57.319 56.100 -0.464 0.000 0.959 40 R CB -0.076 29.808 30.300 -0.694 0.000 0.856 40 R HN 0.208 nan 8.270 nan 0.000 0.437 41 F N -1.032 118.812 119.950 -0.177 0.000 2.769 41 F HA 0.184 4.680 4.527 -0.051 0.000 0.304 41 F C 0.340 175.787 175.800 -0.589 0.000 1.158 41 F CA -0.063 57.722 58.000 -0.357 0.000 1.398 41 F CB 0.162 38.897 39.000 -0.443 0.000 1.094 41 F HN -0.052 nan 8.300 nan 0.000 0.553 42 F N -0.768 119.119 119.950 -0.104 0.000 2.724 42 F HA 0.476 4.974 4.527 -0.048 0.000 0.310 42 F C 1.879 177.614 175.800 -0.109 0.000 1.107 42 F CA -0.774 57.052 58.000 -0.290 0.000 1.218 42 F CB -0.546 38.185 39.000 -0.447 0.000 1.042 42 F HN 0.007 nan 8.300 nan 0.000 0.540 43 A N 0.203 123.092 122.820 0.115 0.000 1.958 43 A HA -0.281 4.011 4.320 -0.047 0.000 0.221 43 A C 2.380 180.099 177.584 0.225 0.000 1.178 43 A CA 2.267 54.384 52.037 0.133 0.000 0.642 43 A CB -1.079 17.968 19.000 0.078 0.000 0.816 43 A HN 0.368 nan 8.150 nan 0.000 0.453 44 S N -1.771 114.109 115.700 0.299 0.000 2.571 44 S HA -0.024 4.418 4.470 -0.047 0.000 0.245 44 S C 0.751 175.661 174.600 0.516 0.000 0.976 44 S CA 0.934 59.355 58.200 0.369 0.000 0.954 44 S CB -0.677 62.748 63.200 0.374 0.000 0.756 44 S HN 0.349 nan 8.310 nan 0.000 0.535 45 F N 1.430 121.431 119.950 0.086 0.000 2.653 45 F HA 0.493 4.994 4.527 -0.043 0.000 0.304 45 F C 1.759 177.577 175.800 0.030 0.000 1.092 45 F CA -0.544 57.487 58.000 0.052 0.000 1.279 45 F CB 0.225 39.244 39.000 0.033 0.000 1.044 45 F HN 0.446 nan 8.300 nan 0.000 0.564 46 G N 1.255 110.167 108.800 0.185 0.000 2.603 46 G HA2 -0.298 3.633 3.960 -0.047 0.000 0.245 46 G HA3 -0.298 3.633 3.960 -0.047 0.000 0.245 46 G C -0.282 174.672 174.900 0.089 0.000 1.195 46 G CA -0.185 44.975 45.100 0.100 0.000 0.953 46 G HN 0.390 nan 8.290 nan 0.000 0.566 47 N N 1.566 120.304 118.700 0.064 0.000 2.439 47 N HA 0.548 5.260 4.740 -0.047 0.000 0.249 47 N C 0.276 175.814 175.510 0.047 0.000 1.003 47 N CA -0.463 52.616 53.050 0.048 0.000 0.942 47 N CB 0.339 38.845 38.487 0.031 0.000 1.115 47 N HN 0.666 nan 8.380 nan 0.000 0.505 48 L N 2.478 123.728 121.223 0.045 0.000 3.209 48 L HA 0.235 4.547 4.340 -0.047 0.000 0.279 48 L C 1.317 178.197 176.870 0.017 0.000 1.301 48 L CA -0.312 54.546 54.840 0.030 0.000 1.004 48 L CB 0.052 42.130 42.059 0.032 0.000 1.402 48 L HN 0.533 nan 8.230 nan 0.000 0.577 49 S N -1.517 114.193 115.700 0.016 0.000 2.555 49 S HA 0.056 4.498 4.470 -0.047 0.000 0.230 49 S C 0.783 175.385 174.600 0.004 0.000 0.978 49 S CA 0.272 58.479 58.200 0.011 0.000 0.934 49 S CB -0.143 63.064 63.200 0.013 0.000 0.766 49 S HN 0.534 nan 8.310 nan 0.000 0.533 50 S N -0.977 114.723 115.700 0.000 0.000 2.588 50 S HA 0.562 5.004 4.470 -0.047 0.000 0.269 50 S C -2.999 171.593 174.600 -0.013 0.000 1.157 50 S CA -1.207 56.989 58.200 -0.007 0.000 0.824 50 S CB 1.132 64.329 63.200 -0.005 0.000 1.126 50 S HN -0.083 nan 8.310 nan 0.000 0.464 51 P HA -0.053 nan 4.420 nan 0.000 0.217 51 P C 1.300 178.588 177.300 -0.021 0.000 1.148 51 P CA 1.719 64.802 63.100 -0.027 0.000 0.828 51 P CB -0.220 31.461 31.700 -0.031 0.000 0.783 52 T N -0.731 113.814 114.554 -0.015 0.000 2.698 52 T HA -0.051 4.271 4.350 -0.047 0.000 0.260 52 T C 1.927 176.622 174.700 -0.007 0.000 1.044 52 T CA 1.505 63.598 62.100 -0.012 0.000 1.149 52 T CB -1.058 67.805 68.868 -0.010 0.000 0.864 52 T HN 0.004 nan 8.240 nan 0.000 0.419 53 A N 1.347 124.165 122.820 -0.004 0.000 1.892 53 A HA -0.101 4.191 4.320 -0.047 0.000 0.218 53 A C 2.298 179.884 177.584 0.004 0.000 1.188 53 A CA 1.561 53.599 52.037 0.002 0.000 0.631 53 A CB -0.990 18.013 19.000 0.006 0.000 0.822 53 A HN 0.539 nan 8.150 nan 0.000 0.447 54 I N -0.529 120.040 120.570 -0.001 0.000 2.394 54 I HA -0.175 3.967 4.170 -0.047 0.000 0.251 54 I C 1.847 177.960 176.117 -0.006 0.000 1.136 54 I CA 0.570 61.867 61.300 -0.004 0.000 1.425 54 I CB -0.163 37.826 38.000 -0.019 0.000 1.079 54 I HN 0.216 nan 8.210 nan 0.000 0.425 55 L N 0.344 121.562 121.223 -0.010 0.000 2.478 55 L HA 0.019 4.331 4.340 -0.047 0.000 0.223 55 L C 2.310 179.178 176.870 -0.004 0.000 1.140 55 L CA 1.395 56.230 54.840 -0.009 0.000 0.842 55 L CB -1.502 40.548 42.059 -0.015 0.000 0.953 55 L HN 0.226 nan 8.230 nan 0.000 0.452 56 G N -0.938 107.861 108.800 -0.000 0.000 2.595 56 G HA2 -0.147 3.785 3.960 -0.047 0.000 0.213 56 G HA3 -0.147 3.785 3.960 -0.047 0.000 0.213 56 G C 0.812 175.716 174.900 0.005 0.000 1.141 56 G CA -0.286 44.814 45.100 0.001 0.000 0.806 56 G HN 0.429 nan 8.290 nan 0.000 0.530 57 N N 1.401 120.109 118.700 0.014 0.000 2.219 57 N HA 0.012 4.723 4.740 -0.047 0.000 0.263 57 N C -0.819 174.701 175.510 0.016 0.000 1.269 57 N CA -0.487 52.577 53.050 0.023 0.000 0.831 57 N CB 1.733 40.252 38.487 0.052 0.000 1.059 57 N HN 0.012 nan 8.380 nan 0.000 0.475 58 P HA -0.084 nan 4.420 nan 0.000 0.214 58 P C 1.107 178.391 177.300 -0.027 0.000 1.152 58 P CA 1.198 64.288 63.100 -0.016 0.000 0.874 58 P CB 0.125 31.805 31.700 -0.033 0.000 0.782 59 M N -0.098 119.443 119.600 -0.099 0.000 2.108 59 M HA -0.116 4.335 4.480 -0.047 0.000 0.261 59 M C 2.201 178.517 176.300 0.027 0.000 1.066 59 M CA 1.641 56.793 55.300 -0.246 0.000 1.107 59 M CB -1.452 30.697 32.600 -0.752 0.000 1.356 59 M HN -0.266 nan 8.290 nan 0.000 0.406 60 V N 0.614 120.638 119.914 0.182 0.000 2.317 60 V HA -0.308 3.783 4.120 -0.047 0.000 0.251 60 V C 2.364 178.553 176.094 0.158 0.000 1.065 60 V CA 2.060 64.494 62.300 0.224 0.000 1.049 60 V CB -0.924 30.959 31.823 0.099 0.000 0.651 60 V HN 0.481 nan 8.190 nan 0.000 0.450 61 R N -0.301 120.254 120.500 0.091 0.000 2.127 61 R HA 0.141 4.452 4.340 -0.047 0.000 0.217 61 R C 2.264 178.608 176.300 0.072 0.000 1.074 61 R CA 1.089 57.227 56.100 0.063 0.000 0.991 61 R CB -0.321 29.996 30.300 0.029 0.000 0.895 61 R HN 0.531 nan 8.270 nan 0.000 0.450 62 A N -0.179 122.690 122.820 0.081 0.000 2.132 62 A HA -0.098 4.194 4.320 -0.047 0.000 0.213 62 A C 1.661 179.328 177.584 0.138 0.000 1.154 62 A CA 0.847 52.931 52.037 0.078 0.000 0.753 62 A CB -0.314 18.712 19.000 0.043 0.000 0.826 62 A HN 0.350 nan 8.150 nan 0.000 0.469 63 H N -0.833 118.315 119.070 0.130 0.000 2.482 63 H HA 0.156 4.682 4.556 -0.049 0.000 0.286 63 H C 1.972 177.405 175.328 0.174 0.000 1.017 63 H CA 1.428 57.598 56.048 0.204 0.000 1.322 63 H CB -0.183 29.809 29.762 0.382 0.000 1.426 63 H HN 0.284 nan 8.280 nan 0.000 0.546 64 G N 0.781 109.645 108.800 0.107 0.000 2.402 64 G HA2 -0.288 3.643 3.960 -0.047 0.000 0.216 64 G HA3 -0.288 3.643 3.960 -0.047 0.000 0.216 64 G C 1.657 176.570 174.900 0.022 0.000 1.162 64 G CA 0.639 45.767 45.100 0.047 0.000 0.777 64 G HN 0.466 nan 8.290 nan 0.000 0.539 65 K N 0.873 121.293 120.400 0.033 0.000 2.059 65 K HA -0.200 4.092 4.320 -0.047 0.000 0.212 65 K C 2.386 179.015 176.600 0.048 0.000 1.050 65 K CA 1.750 58.059 56.287 0.036 0.000 0.927 65 K CB -0.216 32.303 32.500 0.032 0.000 0.714 65 K HN 0.297 nan 8.250 nan 0.000 0.447 66 K N 0.465 120.873 120.400 0.013 0.000 1.965 66 K HA -0.148 4.143 4.320 -0.047 0.000 0.218 66 K C 2.148 178.767 176.600 0.031 0.000 1.048 66 K CA 1.897 58.189 56.287 0.009 0.000 0.960 66 K CB -0.719 31.765 32.500 -0.027 0.000 0.732 66 K HN -0.024 nan 8.250 nan 0.000 0.444 67 V N 2.109 121.983 119.914 -0.065 0.000 2.241 67 V HA -0.344 3.748 4.120 -0.047 0.000 0.256 67 V C 2.362 178.637 176.094 0.302 0.000 1.060 67 V CA 2.325 64.672 62.300 0.080 0.000 1.065 67 V CB -0.827 31.049 31.823 0.089 0.000 0.685 67 V HN 0.323 nan 8.190 nan 0.000 0.467 68 L N -0.057 121.372 121.223 0.344 0.000 2.013 68 L HA -0.210 4.102 4.340 -0.047 0.000 0.212 68 L C 2.509 179.686 176.870 0.512 0.000 1.073 68 L CA 2.846 57.995 54.840 0.514 0.000 0.753 68 L CB -1.390 40.834 42.059 0.276 0.000 0.890 68 L HN 0.521 nan 8.230 nan 0.000 0.432 69 T N -1.133 113.615 114.554 0.323 0.000 2.684 69 T HA -0.319 4.003 4.350 -0.047 0.000 0.267 69 T C 2.096 176.924 174.700 0.213 0.000 1.032 69 T CA 1.893 64.154 62.100 0.270 0.000 1.155 69 T CB -0.609 68.346 68.868 0.144 0.000 0.857 69 T HN 0.529 nan 8.240 nan 0.000 0.457 70 S N -0.094 115.700 115.700 0.156 0.000 2.353 70 S HA -0.093 4.349 4.470 -0.047 0.000 0.222 70 S C 1.704 176.343 174.600 0.065 0.000 1.035 70 S CA 1.219 59.414 58.200 -0.008 0.000 1.025 70 S CB -0.610 62.556 63.200 -0.056 0.000 0.902 70 S HN 0.488 nan 8.310 nan 0.000 0.440 71 F N 1.930 121.996 119.950 0.194 0.000 2.147 71 F HA -0.078 4.418 4.527 -0.052 0.000 0.301 71 F C 2.543 178.237 175.800 -0.176 0.000 1.084 71 F CA 1.129 59.209 58.000 0.133 0.000 1.268 71 F CB -1.079 38.066 39.000 0.242 0.000 1.009 71 F HN 0.368 nan 8.300 nan 0.000 0.486 72 G N -0.062 108.803 108.800 0.109 0.000 2.491 72 G HA2 -0.288 3.644 3.960 -0.047 0.000 0.218 72 G HA3 -0.288 3.644 3.960 -0.047 0.000 0.218 72 G C 1.313 176.065 174.900 -0.247 0.000 1.180 72 G CA 1.389 46.427 45.100 -0.103 0.000 0.774 72 G HN 0.284 nan 8.290 nan 0.000 0.562 73 D N 0.952 121.279 120.400 -0.121 0.000 2.264 73 D HA 0.048 4.660 4.640 -0.047 0.000 0.208 73 D C 2.618 178.807 176.300 -0.185 0.000 0.966 73 D CA 0.949 54.855 54.000 -0.156 0.000 0.864 73 D CB -0.236 40.461 40.800 -0.172 0.000 0.933 73 D HN 0.368 nan 8.370 nan 0.000 0.499 74 A N 0.623 123.349 122.820 -0.157 0.000 1.898 74 A HA -0.058 4.234 4.320 -0.047 0.000 0.214 74 A C 2.468 179.871 177.584 -0.303 0.000 1.183 74 A CA 0.658 52.636 52.037 -0.099 0.000 0.622 74 A CB -0.545 18.485 19.000 0.050 0.000 0.824 74 A HN 0.128 nan 8.150 nan 0.000 0.444 75 V N 0.528 120.140 119.914 -0.502 0.000 2.427 75 V HA -0.259 3.833 4.120 -0.047 0.000 0.248 75 V C 2.375 178.161 176.094 -0.514 0.000 1.051 75 V CA 2.296 64.189 62.300 -0.677 0.000 1.048 75 V CB -0.689 30.430 31.823 -1.173 0.000 0.666 75 V HN 0.555 nan 8.190 nan 0.000 0.456 76 K N -0.011 120.140 120.400 -0.415 0.000 2.097 76 K HA -0.057 4.234 4.320 -0.047 0.000 0.205 76 K C 0.787 177.256 176.600 -0.218 0.000 1.050 76 K CA 0.849 56.982 56.287 -0.257 0.000 0.938 76 K CB -0.047 32.353 32.500 -0.167 0.000 0.718 76 K HN 0.282 nan 8.250 nan 0.000 0.442 77 N N 0.725 119.295 118.700 -0.217 0.000 2.573 77 N HA 0.106 4.817 4.740 -0.047 0.000 0.262 77 N C -0.454 174.937 175.510 -0.199 0.000 1.029 77 N CA -0.115 52.831 53.050 -0.174 0.000 0.882 77 N CB 1.639 40.055 38.487 -0.118 0.000 1.204 77 N HN -0.038 nan 8.380 nan 0.000 0.519 78 L N 1.735 122.796 121.223 -0.271 0.000 2.408 78 L HA 0.338 4.650 4.340 -0.047 0.000 0.215 78 L C 0.535 177.312 176.870 -0.154 0.000 1.081 78 L CA 1.138 55.737 54.840 -0.402 0.000 0.840 78 L CB 0.382 41.931 42.059 -0.851 0.000 1.002 78 L HN 0.320 nan 8.230 nan 0.000 0.468 79 D N -0.077 120.285 120.400 -0.062 0.000 2.460 79 D HA 0.124 4.735 4.640 -0.047 0.000 0.229 79 D C 0.037 176.363 176.300 0.044 0.000 1.170 79 D CA 0.287 54.325 54.000 0.063 0.000 0.827 79 D CB 0.096 40.926 40.800 0.049 0.000 0.973 79 D HN 0.233 nan 8.370 nan 0.000 0.496 80 N N -0.058 118.660 118.700 0.030 0.000 2.381 80 N HA 0.090 4.802 4.740 -0.047 0.000 0.248 80 N C 1.005 176.539 175.510 0.040 0.000 1.430 80 N CA -0.099 52.966 53.050 0.025 0.000 0.993 80 N CB 0.130 38.615 38.487 -0.003 0.000 1.352 80 N HN -0.052 nan 8.380 nan 0.000 0.520 81 I N 0.240 120.851 120.570 0.069 0.000 2.423 81 I HA -0.271 3.870 4.170 -0.047 0.000 0.254 81 I C 2.332 178.537 176.117 0.146 0.000 1.151 81 I CA 1.010 62.383 61.300 0.122 0.000 1.421 81 I CB -0.026 38.032 38.000 0.097 0.000 1.079 81 I HN 0.328 nan 8.210 nan 0.000 0.431 82 K N 1.420 121.876 120.400 0.094 0.000 1.987 82 K HA -0.255 4.037 4.320 -0.047 0.000 0.216 82 K C 1.824 178.471 176.600 0.079 0.000 1.051 82 K CA 2.160 58.496 56.287 0.081 0.000 0.942 82 K CB -0.081 32.454 32.500 0.060 0.000 0.722 82 K HN 0.272 nan 8.250 nan 0.000 0.444 83 N N -0.116 118.614 118.700 0.050 0.000 2.250 83 N HA -0.070 4.642 4.740 -0.047 0.000 0.181 83 N C 1.767 177.279 175.510 0.004 0.000 1.017 83 N CA 1.346 54.410 53.050 0.023 0.000 0.866 83 N CB -0.550 37.940 38.487 0.005 0.000 0.985 83 N HN 0.269 nan 8.380 nan 0.000 0.429 84 T N 0.832 115.381 114.554 -0.007 0.000 2.624 84 T HA -0.121 4.200 4.350 -0.047 0.000 0.268 84 T C 1.559 176.158 174.700 -0.168 0.000 1.041 84 T CA 1.241 63.276 62.100 -0.108 0.000 1.159 84 T CB -0.402 68.372 68.868 -0.157 0.000 0.863 84 T HN 0.168 nan 8.240 nan 0.000 0.434 85 F N 1.176 121.069 119.950 -0.096 0.000 2.558 85 F HA 0.229 4.733 4.527 -0.039 0.000 0.298 85 F C 2.373 178.115 175.800 -0.097 0.000 1.119 85 F CA 0.141 58.068 58.000 -0.122 0.000 1.451 85 F CB -0.587 38.312 39.000 -0.169 0.000 1.091 85 F HN 0.114 nan 8.300 nan 0.000 0.563 86 A N -0.000 122.860 122.820 0.068 0.000 1.985 86 A HA -0.327 3.965 4.320 -0.047 0.000 0.223 86 A C 2.315 179.898 177.584 -0.000 0.000 1.189 86 A CA 1.955 54.005 52.037 0.021 0.000 0.658 86 A CB -0.638 18.364 19.000 0.004 0.000 0.820 86 A HN 0.348 nan 8.150 nan 0.000 0.464 87 Q N -0.504 119.282 119.800 -0.022 0.000 1.956 87 Q HA -0.160 4.152 4.340 -0.047 0.000 0.208 87 Q C 2.097 178.104 176.000 0.011 0.000 0.998 87 Q CA 1.749 57.536 55.803 -0.027 0.000 0.855 87 Q CB -0.589 28.110 28.738 -0.065 0.000 0.928 87 Q HN 0.741 nan 8.270 nan 0.000 0.418 88 L N 0.752 122.002 121.223 0.044 0.000 2.622 88 L HA -0.051 4.260 4.340 -0.047 0.000 0.233 88 L C 2.429 179.406 176.870 0.178 0.000 1.156 88 L CA 0.006 54.951 54.840 0.175 0.000 0.866 88 L CB -0.243 41.926 42.059 0.184 0.000 0.980 88 L HN 0.134 nan 8.230 nan 0.000 0.448 89 S N 0.289 116.013 115.700 0.040 0.000 2.338 89 S HA -0.169 4.272 4.470 -0.047 0.000 0.218 89 S C 1.836 176.380 174.600 -0.094 0.000 1.032 89 S CA 1.420 59.592 58.200 -0.047 0.000 0.999 89 S CB 0.070 63.228 63.200 -0.070 0.000 0.905 89 S HN 0.494 nan 8.310 nan 0.000 0.439 90 E N 0.721 120.871 120.200 -0.084 0.000 2.023 90 E HA -0.200 4.122 4.350 -0.047 0.000 0.196 90 E C 2.162 178.699 176.600 -0.105 0.000 1.003 90 E CA 1.461 57.792 56.400 -0.115 0.000 0.809 90 E CB -0.445 29.208 29.700 -0.080 0.000 0.755 90 E HN 0.395 nan 8.360 nan 0.000 0.449 91 L N 0.985 122.177 121.223 -0.052 0.000 1.997 91 L HA -0.257 4.055 4.340 -0.047 0.000 0.216 91 L C 2.005 178.783 176.870 -0.155 0.000 1.074 91 L CA 2.124 56.907 54.840 -0.094 0.000 0.763 91 L CB -0.465 41.546 42.059 -0.082 0.000 0.890 91 L HN 0.134 nan 8.230 nan 0.000 0.434 92 H N -2.545 116.490 119.070 -0.058 0.000 2.529 92 H HA 0.034 4.561 4.556 -0.049 0.000 0.277 92 H C 1.940 177.241 175.328 -0.045 0.000 0.999 92 H CA 1.209 57.257 56.048 0.000 0.000 1.256 92 H CB -0.020 29.809 29.762 0.113 0.000 1.402 92 H HN 0.401 nan 8.280 nan 0.000 0.566 93 C N -0.841 118.385 119.300 -0.123 0.000 2.800 93 C HA 0.107 4.539 4.460 -0.047 0.000 0.379 93 C C 1.356 176.127 174.990 -0.366 0.000 1.304 93 C CA 0.083 58.863 59.018 -0.397 0.000 1.960 93 C CB 0.515 27.712 27.740 -0.906 0.000 2.599 93 C HN 0.544 nan 8.230 nan 0.000 0.578 94 D N -0.121 120.089 120.400 -0.318 0.000 2.454 94 D HA 0.038 4.649 4.640 -0.047 0.000 0.214 94 D C 1.743 177.854 176.300 -0.315 0.000 1.088 94 D CA 0.561 54.370 54.000 -0.317 0.000 0.855 94 D CB -0.047 40.646 40.800 -0.178 0.000 1.025 94 D HN 0.405 nan 8.370 nan 0.000 0.502 95 K N 0.161 120.418 120.400 -0.238 0.000 2.450 95 K HA 0.256 4.547 4.320 -0.047 0.000 0.206 95 K C 1.028 177.582 176.600 -0.076 0.000 1.148 95 K CA 0.072 56.291 56.287 -0.114 0.000 1.014 95 K CB 1.222 33.676 32.500 -0.076 0.000 0.966 95 K HN 0.009 nan 8.250 nan 0.000 0.566 96 L N -0.209 120.918 121.223 -0.160 0.000 2.878 96 L HA 0.185 4.497 4.340 -0.047 0.000 0.253 96 L C -0.320 176.469 176.870 -0.135 0.000 1.135 96 L CA -0.133 54.618 54.840 -0.149 0.000 0.943 96 L CB 0.288 42.186 42.059 -0.269 0.000 1.307 96 L HN 0.273 nan 8.230 nan 0.000 0.545 97 H N 0.500 119.494 119.070 -0.127 0.000 2.626 97 H HA -0.112 4.413 4.556 -0.051 0.000 0.317 97 H C -0.367 174.807 175.328 -0.257 0.000 1.140 97 H CA 0.240 56.231 56.048 -0.095 0.000 1.134 97 H CB -1.635 28.097 29.762 -0.049 0.000 1.486 97 H HN 0.031 nan 8.280 nan 0.000 0.417 98 V N 1.067 120.855 119.914 -0.210 0.000 2.370 98 V HA 0.084 4.175 4.120 -0.047 0.000 0.279 98 V C 0.926 176.895 176.094 -0.209 0.000 1.029 98 V CA -0.676 61.401 62.300 -0.371 0.000 0.870 98 V CB 2.204 33.813 31.823 -0.357 0.000 0.984 98 V HN 0.295 nan 8.190 nan 0.000 0.451 99 D N 6.110 126.367 120.400 -0.238 0.000 2.424 99 D HA 0.101 4.712 4.640 -0.047 0.000 0.244 99 D C -1.550 174.375 176.300 -0.624 0.000 1.134 99 D CA -1.308 52.480 54.000 -0.354 0.000 0.881 99 D CB 2.215 42.899 40.800 -0.193 0.000 1.191 99 D HN 0.206 nan 8.370 nan 0.000 0.445 100 P HA -0.214 nan 4.420 nan 0.000 0.215 100 P C 1.044 178.023 177.300 -0.535 0.000 1.163 100 P CA 1.371 63.944 63.100 -0.878 0.000 0.894 100 P CB 0.150 31.642 31.700 -0.347 0.000 0.791 101 E N -0.295 119.746 120.200 -0.264 0.000 2.271 101 E HA -0.274 4.048 4.350 -0.047 0.000 0.209 101 E C 1.540 178.101 176.600 -0.065 0.000 1.046 101 E CA 1.811 58.148 56.400 -0.105 0.000 0.840 101 E CB -1.049 28.615 29.700 -0.061 0.000 0.738 101 E HN 0.251 nan 8.360 nan 0.000 0.470 102 N N -0.838 117.784 118.700 -0.130 0.000 2.354 102 N HA -0.091 4.621 4.740 -0.047 0.000 0.179 102 N C 1.436 177.050 175.510 0.174 0.000 1.021 102 N CA 0.943 53.998 53.050 0.008 0.000 0.887 102 N CB -0.305 38.214 38.487 0.053 0.000 0.974 102 N HN 0.216 nan 8.380 nan 0.000 0.437 103 F N 1.952 121.953 119.950 0.085 0.000 2.102 103 F HA -0.019 4.499 4.527 -0.016 0.000 0.298 103 F C 2.476 178.332 175.800 0.094 0.000 1.105 103 F CA 0.540 58.591 58.000 0.085 0.000 1.239 103 F CB -1.062 37.964 39.000 0.044 0.000 0.991 103 F HN 0.013 nan 8.300 nan 0.000 0.474 104 R N 1.371 122.017 120.500 0.243 0.000 2.113 104 R HA -0.198 4.113 4.340 -0.047 0.000 0.244 104 R C 2.089 178.470 176.300 0.135 0.000 1.142 104 R CA 1.674 57.869 56.100 0.159 0.000 0.953 104 R CB -0.901 29.451 30.300 0.088 0.000 0.860 104 R HN 0.343 nan 8.270 nan 0.000 0.438 105 L N 0.439 121.716 121.223 0.089 0.000 2.179 105 L HA -0.136 4.176 4.340 -0.047 0.000 0.208 105 L C 2.525 179.475 176.870 0.133 0.000 1.096 105 L CA 0.353 55.205 54.840 0.021 0.000 0.779 105 L CB -0.452 41.493 42.059 -0.191 0.000 0.922 105 L HN 0.175 nan 8.230 nan 0.000 0.443 106 L N 0.392 121.735 121.223 0.200 0.000 2.109 106 L HA 0.015 4.327 4.340 -0.047 0.000 0.207 106 L C 2.278 179.268 176.870 0.200 0.000 1.086 106 L CA 1.834 56.812 54.840 0.230 0.000 0.760 106 L CB -0.879 41.365 42.059 0.308 0.000 0.910 106 L HN 0.080 nan 8.230 nan 0.000 0.437 107 G N -0.915 108.023 108.800 0.229 0.000 2.484 107 G HA2 -0.276 3.656 3.960 -0.047 0.000 0.215 107 G HA3 -0.276 3.656 3.960 -0.047 0.000 0.215 107 G C 1.188 176.176 174.900 0.147 0.000 1.219 107 G CA 0.812 46.039 45.100 0.213 0.000 0.791 107 G HN 0.408 nan 8.290 nan 0.000 0.550 108 D N 0.497 120.984 120.400 0.146 0.000 2.190 108 D HA -0.116 4.496 4.640 -0.047 0.000 0.200 108 D C 2.415 178.773 176.300 0.096 0.000 0.992 108 D CA 0.447 54.521 54.000 0.123 0.000 0.854 108 D CB -0.046 40.829 40.800 0.124 0.000 0.936 108 D HN 0.221 nan 8.370 nan 0.000 0.462 109 I N 0.145 120.780 120.570 0.108 0.000 2.233 109 I HA -0.142 4.000 4.170 -0.047 0.000 0.243 109 I C 2.416 178.536 176.117 0.005 0.000 1.093 109 I CA 0.444 61.791 61.300 0.077 0.000 1.380 109 I CB -0.995 37.074 38.000 0.114 0.000 1.067 109 I HN 0.076 nan 8.210 nan 0.000 0.413 110 L N 1.142 122.356 121.223 -0.014 0.000 2.051 110 L HA -0.236 4.075 4.340 -0.047 0.000 0.214 110 L C 2.392 179.177 176.870 -0.141 0.000 1.076 110 L CA 1.898 56.670 54.840 -0.113 0.000 0.758 110 L CB -0.487 41.445 42.059 -0.212 0.000 0.890 110 L HN 0.079 nan 8.230 nan 0.000 0.433 111 I N -0.438 120.088 120.570 -0.072 0.000 2.361 111 I HA -0.282 3.860 4.170 -0.047 0.000 0.251 111 I C 2.478 178.460 176.117 -0.225 0.000 1.133 111 I CA 1.608 62.846 61.300 -0.102 0.000 1.413 111 I CB -0.791 37.246 38.000 0.063 0.000 1.073 111 I HN 0.358 nan 8.210 nan 0.000 0.424 112 I N -0.296 120.195 120.570 -0.131 0.000 2.617 112 I HA -0.151 3.991 4.170 -0.047 0.000 0.256 112 I C 2.391 178.417 176.117 -0.152 0.000 1.167 112 I CA 0.473 61.691 61.300 -0.137 0.000 1.469 112 I CB -0.121 37.844 38.000 -0.059 0.000 1.098 112 I HN -0.067 nan 8.210 nan 0.000 0.436 113 V N 0.905 120.744 119.914 -0.126 0.000 2.515 113 V HA -0.220 3.871 4.120 -0.047 0.000 0.250 113 V C 2.320 178.364 176.094 -0.084 0.000 1.058 113 V CA 1.474 63.729 62.300 -0.075 0.000 1.064 113 V CB -0.347 31.442 31.823 -0.058 0.000 0.675 113 V HN 0.348 nan 8.190 nan 0.000 0.461 114 L N 0.301 121.370 121.223 -0.258 0.000 2.005 114 L HA -0.069 4.243 4.340 -0.047 0.000 0.207 114 L C 2.527 179.122 176.870 -0.459 0.000 1.072 114 L CA 1.603 56.223 54.840 -0.367 0.000 0.744 114 L CB -0.660 41.002 42.059 -0.662 0.000 0.895 114 L HN 0.317 nan 8.230 nan 0.000 0.433 115 A N -0.564 121.750 122.820 -0.843 0.000 2.248 115 A HA 0.066 4.358 4.320 -0.047 0.000 0.210 115 A C 2.084 179.538 177.584 -0.217 0.000 1.174 115 A CA 1.280 52.880 52.037 -0.728 0.000 0.750 115 A CB -0.537 18.080 19.000 -0.639 0.000 0.780 115 A HN 0.423 nan 8.150 nan 0.000 0.478 116 A N -2.179 120.559 122.820 -0.137 0.000 2.197 116 A HA 0.254 4.546 4.320 -0.047 0.000 0.210 116 A C 1.475 178.932 177.584 -0.213 0.000 1.180 116 A CA 0.629 52.585 52.037 -0.135 0.000 0.846 116 A CB -0.225 18.691 19.000 -0.141 0.000 0.884 116 A HN 0.558 nan 8.150 nan 0.000 0.487 117 H N -2.760 116.260 119.070 -0.083 0.000 2.652 117 H HA 0.352 4.879 4.556 -0.048 0.000 0.274 117 H C 0.390 175.262 175.328 -0.760 0.000 1.021 117 H CA 0.683 56.497 56.048 -0.391 0.000 1.187 117 H CB 0.291 29.756 29.762 -0.495 0.000 1.505 117 H HN 0.545 nan 8.280 nan 0.000 0.530 118 F N -2.572 117.391 119.950 0.022 0.000 2.876 118 F HA 0.189 4.688 4.527 -0.047 0.000 0.344 118 F C 1.283 177.115 175.800 0.054 0.000 1.029 118 F CA 0.220 58.258 58.000 0.062 0.000 1.154 118 F CB 0.618 39.699 39.000 0.135 0.000 1.040 118 F HN -0.076 nan 8.300 nan 0.000 0.576 119 T N 0.770 115.428 114.554 0.174 0.000 14.101 119 T HA -0.330 3.991 4.350 -0.047 0.000 0.419 119 T C 1.469 176.267 174.700 0.163 0.000 1.441 119 T CA 1.936 64.094 62.100 0.096 0.000 2.334 119 T CB -0.794 68.106 68.868 0.053 0.000 2.762 119 T HN 0.247 nan 8.240 nan 0.000 0.292 120 K N 1.281 121.756 120.400 0.126 0.000 2.280 120 K HA -0.060 4.231 4.320 -0.047 0.000 0.202 120 K C 2.241 178.934 176.600 0.154 0.000 1.047 120 K CA 1.518 57.881 56.287 0.127 0.000 0.942 120 K CB -0.206 32.343 32.500 0.081 0.000 0.739 120 K HN 0.605 nan 8.250 nan 0.000 0.457 121 E N 0.489 120.806 120.200 0.194 0.000 2.204 121 E HA -0.156 4.166 4.350 -0.047 0.000 0.195 121 E C -0.058 176.654 176.600 0.186 0.000 0.990 121 E CA 0.414 56.929 56.400 0.193 0.000 0.821 121 E CB 0.025 29.880 29.700 0.258 0.000 0.750 121 E HN 0.115 nan 8.360 nan 0.000 0.477 122 F N 2.523 122.525 119.950 0.087 0.000 2.679 122 F HA 0.034 4.531 4.527 -0.050 0.000 0.351 122 F C 0.402 176.232 175.800 0.050 0.000 1.279 122 F CA 0.053 58.075 58.000 0.037 0.000 1.227 122 F CB -0.191 38.823 39.000 0.023 0.000 1.623 122 F HN -0.158 nan 8.300 nan 0.000 0.666 123 T N 2.332 116.859 114.554 -0.044 0.000 2.849 123 T HA 0.290 4.612 4.350 -0.047 0.000 0.284 123 T C -1.578 173.091 174.700 -0.051 0.000 1.004 123 T CA -1.759 60.338 62.100 -0.006 0.000 1.021 123 T CB 1.583 70.451 68.868 -0.000 0.000 1.013 123 T HN 0.152 nan 8.240 nan 0.000 0.527 124 P HA -0.154 nan 4.420 nan 0.000 0.214 124 P C 1.406 178.699 177.300 -0.012 0.000 1.172 124 P CA 1.387 64.499 63.100 0.020 0.000 0.925 124 P CB -0.041 31.678 31.700 0.031 0.000 0.793 125 E N -1.193 118.998 120.200 -0.016 0.000 2.136 125 E HA -0.241 4.081 4.350 -0.047 0.000 0.202 125 E C 2.190 178.763 176.600 -0.046 0.000 1.019 125 E CA 1.314 57.704 56.400 -0.018 0.000 0.819 125 E CB -1.451 28.241 29.700 -0.014 0.000 0.739 125 E HN 0.224 nan 8.360 nan 0.000 0.458 126 C N 0.278 119.506 119.300 -0.120 0.000 2.418 126 C HA -0.188 4.243 4.460 -0.047 0.000 0.280 126 C C 2.693 177.535 174.990 -0.246 0.000 1.223 126 C CA 1.527 60.397 59.018 -0.247 0.000 1.736 126 C CB -0.988 26.448 27.740 -0.507 0.000 2.056 126 C HN 0.545 nan 8.230 nan 0.000 0.459 127 Q N -0.167 119.463 119.800 -0.283 0.000 2.297 127 Q HA -0.138 4.173 4.340 -0.047 0.000 0.208 127 Q C 2.007 178.088 176.000 0.136 0.000 0.981 127 Q CA 1.570 57.408 55.803 0.059 0.000 0.876 127 Q CB -0.166 28.726 28.738 0.256 0.000 0.921 127 Q HN 0.766 nan 8.270 nan 0.000 0.446 128 A N 0.031 122.889 122.820 0.064 0.000 2.016 128 A HA 0.090 4.381 4.320 -0.047 0.000 0.217 128 A C 2.107 179.740 177.584 0.083 0.000 1.162 128 A CA 1.107 53.185 52.037 0.069 0.000 0.662 128 A CB -0.414 18.607 19.000 0.035 0.000 0.812 128 A HN 0.507 nan 8.150 nan 0.000 0.450 129 A N -1.280 121.587 122.820 0.079 0.000 1.874 129 A HA 0.006 4.298 4.320 -0.047 0.000 0.214 129 A C 1.923 179.555 177.584 0.080 0.000 1.189 129 A CA 1.091 53.167 52.037 0.066 0.000 0.615 129 A CB -0.751 18.235 19.000 -0.023 0.000 0.830 129 A HN 0.669 nan 8.150 nan 0.000 0.443 130 W N -0.427 120.926 121.300 0.087 0.000 2.409 130 W HA -0.050 4.579 4.660 -0.052 0.000 0.299 130 W C 2.495 179.115 176.519 0.167 0.000 1.203 130 W CA 1.397 58.831 57.345 0.148 0.000 1.298 130 W CB -0.318 29.262 29.460 0.200 0.000 1.127 130 W HN 0.397 nan 8.180 nan 0.000 0.528 131 Q N 1.329 121.350 119.800 0.368 0.000 2.135 131 Q HA -0.231 4.080 4.340 -0.047 0.000 0.204 131 Q C 2.039 178.153 176.000 0.189 0.000 0.981 131 Q CA 2.129 58.084 55.803 0.254 0.000 0.856 131 Q CB -0.371 28.484 28.738 0.195 0.000 0.902 131 Q HN 0.276 nan 8.270 nan 0.000 0.425 132 K N -0.787 119.708 120.400 0.157 0.000 1.984 132 K HA -0.162 4.129 4.320 -0.047 0.000 0.209 132 K C 1.945 178.651 176.600 0.177 0.000 1.046 132 K CA 1.289 57.634 56.287 0.096 0.000 0.934 132 K CB -0.435 32.087 32.500 0.035 0.000 0.717 132 K HN 0.287 nan 8.250 nan 0.000 0.438 133 L N 1.606 122.979 121.223 0.250 0.000 1.997 133 L HA -0.194 4.117 4.340 -0.047 0.000 0.216 133 L C 2.248 179.262 176.870 0.240 0.000 1.074 133 L CA 2.096 57.086 54.840 0.250 0.000 0.763 133 L CB -0.837 41.184 42.059 -0.064 0.000 0.890 133 L HN 0.283 nan 8.230 nan 0.000 0.434 134 V N -2.276 117.828 119.914 0.317 0.000 2.720 134 V HA -0.217 3.875 4.120 -0.047 0.000 0.256 134 V C 2.616 178.839 176.094 0.214 0.000 1.082 134 V CA 1.803 64.322 62.300 0.365 0.000 1.101 134 V CB -1.242 30.821 31.823 0.400 0.000 0.693 134 V HN 0.561 nan 8.190 nan 0.000 0.479 135 R N 1.413 122.015 120.500 0.169 0.000 2.075 135 R HA -0.103 4.209 4.340 -0.047 0.000 0.230 135 R C 2.392 178.745 176.300 0.089 0.000 1.140 135 R CA 2.515 58.685 56.100 0.118 0.000 0.928 135 R CB -0.606 29.738 30.300 0.073 0.000 0.834 135 R HN 0.591 nan 8.270 nan 0.000 0.429 136 V N -1.551 118.397 119.914 0.056 0.000 2.626 136 V HA -0.071 4.020 4.120 -0.047 0.000 0.252 136 V C 1.953 178.025 176.094 -0.036 0.000 1.067 136 V CA 1.448 63.766 62.300 0.030 0.000 1.081 136 V CB -0.373 31.464 31.823 0.024 0.000 0.686 136 V HN 0.149 nan 8.190 nan 0.000 0.468 137 V N 0.543 120.382 119.914 -0.126 0.000 3.380 137 V HA 0.144 4.236 4.120 -0.047 0.000 0.268 137 V C 2.596 178.393 176.094 -0.495 0.000 1.168 137 V CA 1.489 63.499 62.300 -0.483 0.000 1.156 137 V CB -0.456 31.019 31.823 -0.580 0.000 0.785 137 V HN 0.677 nan 8.190 nan 0.000 0.487 138 A N -1.723 121.003 122.820 -0.156 0.000 2.140 138 A HA 0.010 4.302 4.320 -0.047 0.000 0.209 138 A C 2.129 179.761 177.584 0.079 0.000 1.181 138 A CA 0.474 52.489 52.037 -0.037 0.000 0.824 138 A CB -0.400 18.694 19.000 0.156 0.000 0.879 138 A HN 0.565 nan 8.150 nan 0.000 0.480 139 H N -0.005 119.059 119.070 -0.011 0.000 2.370 139 H HA 0.187 4.715 4.556 -0.048 0.000 0.304 139 H C 2.036 177.376 175.328 0.020 0.000 1.055 139 H CA 1.316 57.395 56.048 0.051 0.000 1.373 139 H CB 0.050 29.832 29.762 0.034 0.000 1.423 139 H HN 0.368 nan 8.280 nan 0.000 0.533 140 A N 0.791 123.667 122.820 0.093 0.000 2.209 140 A HA -0.032 4.260 4.320 -0.047 0.000 0.212 140 A C 2.155 179.681 177.584 -0.097 0.000 1.158 140 A CA 0.550 52.602 52.037 0.026 0.000 0.742 140 A CB -0.420 18.577 19.000 -0.005 0.000 0.790 140 A HN 0.366 nan 8.150 nan 0.000 0.472 141 L N -1.778 119.312 121.223 -0.222 0.000 2.567 141 L HA 0.384 4.696 4.340 -0.047 0.000 0.225 141 L C 1.667 178.488 176.870 -0.083 0.000 1.119 141 L CA 1.177 55.835 54.840 -0.303 0.000 0.871 141 L CB 0.052 41.671 42.059 -0.733 0.000 1.036 141 L HN 0.240 nan 8.230 nan 0.000 0.459 142 A N -1.343 121.499 122.820 0.037 0.000 2.713 142 A HA 0.300 4.592 4.320 -0.047 0.000 0.296 142 A C 1.707 179.304 177.584 0.022 0.000 1.255 142 A CA -0.374 51.781 52.037 0.197 0.000 0.955 142 A CB -0.345 18.816 19.000 0.267 0.000 1.149 142 A HN 0.304 nan 8.150 nan 0.000 0.538 143 R N 0.008 120.485 120.500 -0.039 0.000 2.052 143 R HA -0.016 4.296 4.340 -0.047 0.000 0.226 143 R C 1.383 177.648 176.300 -0.058 0.000 1.145 143 R CA 1.351 57.453 56.100 0.004 0.000 0.952 143 R CB -0.195 30.115 30.300 0.018 0.000 0.847 143 R HN 0.227 nan 8.270 nan 0.000 0.431 144 K N 0.003 120.304 120.400 -0.166 0.000 2.362 144 K HA -0.159 4.132 4.320 -0.047 0.000 0.202 144 K C 1.347 177.809 176.600 -0.231 0.000 1.045 144 K CA 1.174 57.340 56.287 -0.202 0.000 0.936 144 K CB -0.187 32.154 32.500 -0.266 0.000 0.747 144 K HN 0.226 nan 8.250 nan 0.000 0.467 145 Y N -0.250 119.921 120.300 -0.214 0.000 2.583 145 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 145 Y C 0.698 176.309 175.900 -0.483 0.000 1.157 145 Y CA 0.415 58.293 58.100 -0.370 0.000 1.315 145 Y CB -0.020 38.134 38.460 -0.510 0.000 1.021 145 Y HN 0.085 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.124 119.070 0.089 0.000 2.539 146 H HA 0.000 4.513 4.556 -0.071 0.000 0.296 146 H CA 0.000 56.078 56.048 0.051 0.000 1.023 146 H CB 0.000 29.782 29.762 0.034 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496