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 3hw4_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLGSMEDFVR QCFNPMIVEL AEKAMKEYGE DPKIETNKFA AICTHLEVCF DATA SEQUENCE MYSDXXXXXX XXXXXXXXXX XXXXXXXXRF EIIEGRDRTM AWTVVNSICN DATA SEQUENCE TTGVEKPKFL PDLYDYKENR FIEIGVTRRE VHTYYLEKAN KIKSEKTHIH DATA SEQUENCE IFSFTGEEMA TKADYTLDEE SRARIKTRLF TIRQEMASRG LWDSFRQSER DATA SEQUENCE GE 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.308 177.300 0.014 0.000 1.155 -3 P CA 0.000 63.108 63.100 0.014 0.000 0.800 -3 P CB 0.000 31.707 31.700 0.011 0.000 0.726 -2 L N 1.702 122.935 121.223 0.016 0.000 2.255 -2 L HA 0.653 4.975 4.340 -0.030 0.000 0.289 -2 L C 1.195 178.079 176.870 0.024 0.000 1.046 -2 L CA 0.240 55.090 54.840 0.018 0.000 0.816 -2 L CB 1.293 43.362 42.059 0.017 0.000 1.197 -2 L HN 0.252 nan 8.230 nan 0.000 0.427 -1 G N 1.371 110.185 108.800 0.024 0.000 2.525 -1 G HA2 0.411 4.353 3.960 -0.030 0.000 0.287 -1 G HA3 0.411 4.353 3.960 -0.030 0.000 0.287 -1 G C -0.588 174.344 174.900 0.053 0.000 1.350 -1 G CA -0.391 44.732 45.100 0.039 0.000 1.039 -1 G HN 0.500 nan 8.290 nan 0.000 0.513 0 S N -0.811 114.935 115.700 0.077 0.000 2.437 0 S HA 0.279 4.731 4.470 -0.030 0.000 0.305 0 S C 1.217 175.903 174.600 0.142 0.000 1.109 0 S CA -0.508 57.751 58.200 0.098 0.000 1.099 0 S CB 1.369 64.625 63.200 0.094 0.000 1.004 0 S HN 0.508 nan 8.310 nan 0.000 0.475 1 M N 4.115 123.802 119.600 0.146 0.000 2.229 1 M HA 0.050 4.512 4.480 -0.030 0.000 0.264 1 M C 1.781 178.243 176.300 0.270 0.000 1.063 1 M CA 1.766 57.187 55.300 0.200 0.000 1.114 1 M CB -0.739 31.962 32.600 0.169 0.000 1.387 1 M HN 0.924 nan 8.290 nan 0.000 0.420 2 E N -0.184 120.165 120.200 0.248 0.000 2.051 2 E HA -0.236 4.096 4.350 -0.030 0.000 0.192 2 E C 1.331 178.069 176.600 0.230 0.000 0.991 2 E CA 1.762 58.341 56.400 0.298 0.000 0.799 2 E CB -0.108 29.741 29.700 0.247 0.000 0.748 2 E HN 0.515 nan 8.360 nan 0.000 0.449 3 D N 0.090 120.596 120.400 0.176 0.000 2.149 3 D HA -0.176 4.446 4.640 -0.030 0.000 0.198 3 D C 1.636 178.011 176.300 0.124 0.000 0.990 3 D CA 0.758 54.838 54.000 0.133 0.000 0.839 3 D CB -0.514 40.352 40.800 0.109 0.000 0.948 3 D HN 0.220 nan 8.370 nan 0.000 0.460 4 F N 1.556 121.529 119.950 0.038 0.000 2.095 4 F HA -0.243 4.270 4.527 -0.022 0.000 0.298 4 F C 2.177 177.982 175.800 0.009 0.000 1.104 4 F CA 1.080 59.082 58.000 0.004 0.000 1.232 4 F CB -0.481 38.512 39.000 -0.010 0.000 0.987 4 F HN -0.196 nan 8.300 nan 0.000 0.475 5 V N 1.455 121.312 119.914 -0.094 0.000 2.252 5 V HA -0.360 3.742 4.120 -0.030 0.000 0.249 5 V C 2.529 178.548 176.094 -0.126 0.000 1.056 5 V CA 2.618 64.827 62.300 -0.151 0.000 1.022 5 V CB -0.688 30.919 31.823 -0.359 0.000 0.641 5 V HN 0.341 nan 8.190 nan 0.000 0.445 6 R N -0.500 119.974 120.500 -0.043 0.000 2.148 6 R HA -0.111 4.211 4.340 -0.030 0.000 0.223 6 R C 2.196 178.462 176.300 -0.057 0.000 1.088 6 R CA 1.104 57.206 56.100 0.004 0.000 0.985 6 R CB -0.237 30.107 30.300 0.074 0.000 0.880 6 R HN 0.637 nan 8.270 nan 0.000 0.451 7 Q N -0.687 119.035 119.800 -0.129 0.000 2.302 7 Q HA 0.014 4.336 4.340 -0.030 0.000 0.202 7 Q C 1.468 177.309 176.000 -0.266 0.000 0.936 7 Q CA 0.789 56.501 55.803 -0.151 0.000 0.886 7 Q CB 0.571 29.249 28.738 -0.100 0.000 0.986 7 Q HN 0.346 nan 8.270 nan 0.000 0.487 8 C N -0.714 118.282 119.300 -0.507 0.000 3.228 8 C HA 0.348 4.790 4.460 -0.030 0.000 0.290 8 C C 0.253 174.816 174.990 -0.710 0.000 1.301 8 C CA -0.657 57.961 59.018 -0.666 0.000 1.703 8 C CB -0.388 26.767 27.740 -0.977 0.000 2.141 8 C HN 0.161 nan 8.230 nan 0.000 0.656 9 F N 1.735 121.487 119.950 -0.330 0.000 2.458 9 F HA 0.334 4.842 4.527 -0.031 0.000 0.330 9 F C 0.452 176.164 175.800 -0.147 0.000 1.082 9 F CA -0.724 57.149 58.000 -0.213 0.000 0.995 9 F CB 0.565 39.432 39.000 -0.222 0.000 1.170 9 F HN -0.042 nan 8.300 nan 0.000 0.478 10 N N 4.029 122.783 118.700 0.089 0.000 2.293 10 N HA -0.043 4.679 4.740 -0.030 0.000 0.253 10 N C -1.597 173.931 175.510 0.031 0.000 1.248 10 N CA -0.723 52.341 53.050 0.023 0.000 0.845 10 N CB 0.736 39.219 38.487 -0.006 0.000 1.073 10 N HN 0.217 nan 8.380 nan 0.000 0.464 11 P HA -0.213 nan 4.420 nan 0.000 0.218 11 P C 1.338 178.651 177.300 0.022 0.000 1.149 11 P CA 1.304 64.417 63.100 0.021 0.000 0.817 11 P CB 0.043 31.750 31.700 0.011 0.000 0.785 12 M N -0.769 118.827 119.600 -0.007 0.000 2.132 12 M HA -0.113 4.349 4.480 -0.030 0.000 0.263 12 M C 2.172 178.482 176.300 0.016 0.000 1.065 12 M CA 1.691 56.981 55.300 -0.017 0.000 1.122 12 M CB -0.495 32.050 32.600 -0.091 0.000 1.365 12 M HN -0.212 nan 8.290 nan 0.000 0.411 13 I N -0.467 120.110 120.570 0.012 0.000 2.127 13 I HA -0.317 3.835 4.170 -0.030 0.000 0.241 13 I C 2.248 178.388 176.117 0.037 0.000 1.075 13 I CA 1.319 62.654 61.300 0.059 0.000 1.334 13 I CB -0.529 37.511 38.000 0.066 0.000 1.040 13 I HN 0.117 nan 8.210 nan 0.000 0.405 14 V N 0.389 120.320 119.914 0.028 0.000 2.282 14 V HA -0.303 3.799 4.120 -0.030 0.000 0.249 14 V C 2.582 178.783 176.094 0.177 0.000 1.057 14 V CA 1.953 64.297 62.300 0.073 0.000 1.032 14 V CB -0.673 31.206 31.823 0.093 0.000 0.645 14 V HN 0.437 nan 8.190 nan 0.000 0.447 15 E N 0.063 120.336 120.200 0.122 0.000 2.077 15 E HA -0.163 4.169 4.350 -0.030 0.000 0.193 15 E C 2.176 178.843 176.600 0.113 0.000 0.989 15 E CA 1.320 57.786 56.400 0.110 0.000 0.800 15 E CB -0.278 29.466 29.700 0.073 0.000 0.746 15 E HN 0.575 nan 8.360 nan 0.000 0.452 16 L N -0.057 121.236 121.223 0.116 0.000 2.083 16 L HA -0.158 4.164 4.340 -0.030 0.000 0.209 16 L C 2.541 179.492 176.870 0.135 0.000 1.083 16 L CA 1.151 56.068 54.840 0.127 0.000 0.752 16 L CB -0.458 41.700 42.059 0.166 0.000 0.899 16 L HN 0.066 nan 8.230 nan 0.000 0.433 17 A N -0.158 122.756 122.820 0.155 0.000 1.930 17 A HA -0.184 4.118 4.320 -0.030 0.000 0.217 17 A C 2.151 179.873 177.584 0.228 0.000 1.175 17 A CA 1.351 53.506 52.037 0.197 0.000 0.627 17 A CB -0.338 18.777 19.000 0.192 0.000 0.815 17 A HN 0.424 nan 8.150 nan 0.000 0.443 18 E N -0.121 120.211 120.200 0.221 0.000 2.077 18 E HA -0.185 4.147 4.350 -0.030 0.000 0.193 18 E C 1.937 178.562 176.600 0.041 0.000 0.989 18 E CA 1.126 57.559 56.400 0.055 0.000 0.800 18 E CB -0.078 29.637 29.700 0.025 0.000 0.746 18 E HN 0.294 nan 8.360 nan 0.000 0.452 19 K N 0.635 121.077 120.400 0.071 0.000 2.009 19 K HA -0.111 4.191 4.320 -0.030 0.000 0.210 19 K C 2.145 178.793 176.600 0.080 0.000 1.049 19 K CA 1.251 57.576 56.287 0.062 0.000 0.929 19 K CB -0.673 31.867 32.500 0.067 0.000 0.714 19 K HN 0.111 nan 8.250 nan 0.000 0.440 20 A N 1.152 124.037 122.820 0.108 0.000 1.986 20 A HA -0.178 4.124 4.320 -0.030 0.000 0.220 20 A C 2.270 179.963 177.584 0.181 0.000 1.171 20 A CA 1.883 54.009 52.037 0.148 0.000 0.640 20 A CB -0.438 18.642 19.000 0.133 0.000 0.811 20 A HN 0.257 nan 8.150 nan 0.000 0.451 21 M N -1.122 118.547 119.600 0.116 0.000 2.160 21 M HA -0.082 4.380 4.480 -0.030 0.000 0.264 21 M C 2.100 178.450 176.300 0.084 0.000 1.073 21 M CA 1.395 56.749 55.300 0.091 0.000 1.142 21 M CB -0.295 32.308 32.600 0.005 0.000 1.358 21 M HN 0.292 nan 8.290 nan 0.000 0.422 22 K N 0.273 120.696 120.400 0.038 0.000 2.147 22 K HA -0.193 4.109 4.320 -0.030 0.000 0.205 22 K C 1.798 178.411 176.600 0.022 0.000 1.049 22 K CA 1.188 57.485 56.287 0.016 0.000 0.936 22 K CB -0.252 32.246 32.500 -0.004 0.000 0.722 22 K HN 0.393 nan 8.250 nan 0.000 0.446 23 E N 0.171 120.390 120.200 0.032 0.000 2.171 23 E HA -0.205 4.127 4.350 -0.030 0.000 0.197 23 E C 0.352 176.862 176.600 -0.149 0.000 0.997 23 E CA 1.315 57.681 56.400 -0.056 0.000 0.810 23 E CB 0.074 29.747 29.700 -0.045 0.000 0.738 23 E HN 0.360 nan 8.360 nan 0.000 0.467 24 Y N -0.884 119.420 120.300 0.007 0.000 2.720 24 Y HA 0.319 4.852 4.550 -0.029 0.000 0.277 24 Y C 0.854 176.754 175.900 -0.001 0.000 1.144 24 Y CA 0.098 58.201 58.100 0.006 0.000 1.221 24 Y CB 1.221 39.685 38.460 0.007 0.000 1.163 24 Y HN 0.136 nan 8.280 nan 0.000 0.537 25 G N 0.987 109.845 108.800 0.097 0.000 2.305 25 G HA2 -0.306 3.636 3.960 -0.030 0.000 0.287 25 G HA3 -0.306 3.636 3.960 -0.030 0.000 0.287 25 G C -0.209 174.721 174.900 0.051 0.000 1.036 25 G CA 0.215 45.348 45.100 0.054 0.000 0.887 25 G HN 0.483 nan 8.290 nan 0.000 0.505 26 E N -0.057 120.177 120.200 0.055 0.000 2.183 26 E HA 0.437 4.769 4.350 -0.030 0.000 0.271 26 E C -0.926 175.663 176.600 -0.019 0.000 0.919 26 E CA -0.950 55.464 56.400 0.022 0.000 0.781 26 E CB 1.546 31.265 29.700 0.031 0.000 1.140 26 E HN 0.119 nan 8.360 nan 0.000 0.402 27 D N 3.145 123.522 120.400 -0.038 0.000 2.274 27 D HA 0.165 4.787 4.640 -0.030 0.000 0.239 27 D C -1.880 174.332 176.300 -0.146 0.000 1.104 27 D CA -2.574 51.377 54.000 -0.081 0.000 0.840 27 D CB 1.577 42.346 40.800 -0.051 0.000 1.100 27 D HN 0.070 nan 8.370 nan 0.000 0.477 28 P HA -0.081 nan 4.420 nan 0.000 0.219 28 P C 0.859 177.948 177.300 -0.352 0.000 1.146 28 P CA 1.080 63.786 63.100 -0.658 0.000 0.808 28 P CB 0.378 31.289 31.700 -1.314 0.000 0.779 29 K N -1.214 119.075 120.400 -0.185 0.000 2.217 29 K HA 0.016 4.318 4.320 -0.030 0.000 0.202 29 K C 1.805 178.407 176.600 0.003 0.000 1.051 29 K CA 0.889 57.147 56.287 -0.050 0.000 0.952 29 K CB -0.171 32.307 32.500 -0.037 0.000 0.736 29 K HN 0.199 nan 8.250 nan 0.000 0.453 30 I N 0.158 120.721 120.570 -0.012 0.000 2.726 30 I HA -0.066 4.086 4.170 -0.030 0.000 0.243 30 I C 0.676 176.816 176.117 0.039 0.000 1.082 30 I CA 0.223 61.532 61.300 0.014 0.000 1.447 30 I CB 0.204 38.206 38.000 0.002 0.000 1.250 30 I HN -0.089 nan 8.210 nan 0.000 0.453 31 E N 2.364 122.583 120.200 0.033 0.000 2.148 31 E HA 0.020 4.352 4.350 -0.030 0.000 0.308 31 E C 1.172 177.856 176.600 0.140 0.000 1.278 31 E CA 0.134 56.574 56.400 0.066 0.000 1.368 31 E CB 0.043 29.771 29.700 0.046 0.000 1.229 31 E HN 0.468 nan 8.360 nan 0.000 0.494 32 T N -1.318 113.338 114.554 0.171 0.000 2.857 32 T HA -0.103 4.229 4.350 -0.030 0.000 0.266 32 T C 1.452 176.338 174.700 0.311 0.000 1.048 32 T CA 0.560 62.834 62.100 0.289 0.000 1.139 32 T CB 0.155 69.167 68.868 0.241 0.000 0.874 32 T HN 0.066 nan 8.240 nan 0.000 0.455 33 N N 1.642 120.493 118.700 0.251 0.000 2.120 33 N HA -0.055 4.667 4.740 -0.030 0.000 0.188 33 N C 1.786 177.511 175.510 0.358 0.000 1.024 33 N CA 1.344 54.603 53.050 0.347 0.000 0.852 33 N CB -0.347 38.270 38.487 0.216 0.000 1.003 33 N HN 0.597 nan 8.380 nan 0.000 0.424 34 K N 0.169 120.706 120.400 0.228 0.000 2.057 34 K HA -0.095 4.207 4.320 -0.030 0.000 0.207 34 K C 2.076 178.838 176.600 0.271 0.000 1.049 34 K CA 0.855 57.258 56.287 0.193 0.000 0.931 34 K CB -0.286 32.283 32.500 0.115 0.000 0.714 34 K HN 0.169 nan 8.250 nan 0.000 0.440 35 F N 0.621 120.633 119.950 0.103 0.000 2.134 35 F HA -0.193 4.318 4.527 -0.028 0.000 0.299 35 F C 1.995 177.828 175.800 0.055 0.000 1.097 35 F CA 1.025 59.064 58.000 0.066 0.000 1.264 35 F CB -0.075 38.965 39.000 0.067 0.000 1.001 35 F HN 0.133 nan 8.300 nan 0.000 0.479 36 A N 0.606 123.470 122.820 0.074 0.000 1.902 36 A HA -0.114 4.188 4.320 -0.030 0.000 0.217 36 A C 2.335 179.984 177.584 0.108 0.000 1.181 36 A CA 1.570 53.585 52.037 -0.036 0.000 0.623 36 A CB -1.441 17.544 19.000 -0.024 0.000 0.818 36 A HN 0.515 nan 8.150 nan 0.000 0.443 37 A N 0.019 123.087 122.820 0.413 0.000 1.908 37 A HA -0.130 4.173 4.320 -0.030 0.000 0.218 37 A C 2.130 179.837 177.584 0.205 0.000 1.181 37 A CA 1.646 53.945 52.037 0.436 0.000 0.627 37 A CB -0.639 18.543 19.000 0.303 0.000 0.818 37 A HN 0.507 nan 8.150 nan 0.000 0.445 38 I N -0.682 119.960 120.570 0.120 0.000 2.226 38 I HA -0.316 3.836 4.170 -0.030 0.000 0.245 38 I C 2.524 178.630 176.117 -0.019 0.000 1.100 38 I CA 1.119 62.459 61.300 0.068 0.000 1.374 38 I CB -0.468 37.592 38.000 0.100 0.000 1.057 38 I HN 0.391 nan 8.210 nan 0.000 0.413 39 C N 0.284 119.438 119.300 -0.244 0.000 2.413 39 C HA -0.174 4.268 4.460 -0.030 0.000 0.276 39 C C 3.024 177.712 174.990 -0.504 0.000 1.248 39 C CA 1.571 60.225 59.018 -0.606 0.000 1.742 39 C CB -1.188 25.660 27.740 -1.487 0.000 2.017 39 C HN 0.513 nan 8.230 nan 0.000 0.481 40 T N -0.772 113.604 114.554 -0.296 0.000 2.708 40 T HA -0.220 4.112 4.350 -0.030 0.000 0.266 40 T C 1.817 176.566 174.700 0.082 0.000 1.037 40 T CA 1.759 63.915 62.100 0.094 0.000 1.146 40 T CB -0.582 68.518 68.868 0.388 0.000 0.865 40 T HN 0.684 nan 8.240 nan 0.000 0.435 41 H N 0.588 119.660 119.070 0.003 0.000 2.353 41 H HA -0.026 4.511 4.556 -0.031 0.000 0.300 41 H C 2.245 177.530 175.328 -0.072 0.000 1.090 41 H CA 1.043 57.076 56.048 -0.026 0.000 1.327 41 H CB -0.345 29.414 29.762 -0.005 0.000 1.383 41 H HN 0.141 nan 8.280 nan 0.000 0.508 42 L N 1.743 122.968 121.223 0.003 0.000 1.989 42 L HA -0.166 4.156 4.340 -0.030 0.000 0.211 42 L C 2.723 179.575 176.870 -0.031 0.000 1.071 42 L CA 2.048 56.846 54.840 -0.070 0.000 0.749 42 L CB -1.288 40.813 42.059 0.070 0.000 0.890 42 L HN 0.404 nan 8.230 nan 0.000 0.431 43 E N -1.058 119.187 120.200 0.075 0.000 2.085 43 E HA -0.193 4.139 4.350 -0.030 0.000 0.194 43 E C 2.149 178.760 176.600 0.017 0.000 0.994 43 E CA 1.626 58.120 56.400 0.158 0.000 0.801 43 E CB 0.064 29.888 29.700 0.208 0.000 0.743 43 E HN 0.290 nan 8.360 nan 0.000 0.453 44 V N 0.484 120.324 119.914 -0.124 0.000 2.343 44 V HA -0.356 3.746 4.120 -0.030 0.000 0.247 44 V C 2.536 178.474 176.094 -0.259 0.000 1.051 44 V CA 1.682 63.834 62.300 -0.246 0.000 1.036 44 V CB -0.593 31.017 31.823 -0.354 0.000 0.654 44 V HN 0.562 nan 8.190 nan 0.000 0.451 45 C N -0.304 118.762 119.300 -0.389 0.000 2.398 45 C HA -0.198 4.244 4.460 -0.030 0.000 0.276 45 C C 2.504 177.308 174.990 -0.310 0.000 1.222 45 C CA 1.100 59.843 59.018 -0.457 0.000 1.746 45 C CB -1.345 26.009 27.740 -0.642 0.000 2.039 45 C HN 0.547 nan 8.230 nan 0.000 0.470 46 F N 0.421 120.310 119.950 -0.102 0.000 2.234 46 F HA -0.061 4.447 4.527 -0.031 0.000 0.299 46 F C 2.456 178.230 175.800 -0.045 0.000 1.087 46 F CA 1.253 59.224 58.000 -0.049 0.000 1.340 46 F CB -0.758 38.223 39.000 -0.031 0.000 1.031 46 F HN 0.174 nan 8.300 nan 0.000 0.500 47 M N -1.923 117.732 119.600 0.093 0.000 2.132 47 M HA -0.233 4.229 4.480 -0.030 0.000 0.263 47 M C 2.134 178.418 176.300 -0.027 0.000 1.065 47 M CA 1.614 56.918 55.300 0.006 0.000 1.122 47 M CB -0.681 31.870 32.600 -0.082 0.000 1.365 47 M HN 0.123 nan 8.290 nan 0.000 0.411 48 Y N 1.011 121.184 120.300 -0.211 0.000 2.224 48 Y HA -0.237 4.294 4.550 -0.032 0.000 0.289 48 Y C 2.675 178.373 175.900 -0.338 0.000 1.146 48 Y CA 1.945 59.867 58.100 -0.295 0.000 1.182 48 Y CB -0.060 38.166 38.460 -0.390 0.000 0.983 48 Y HN 0.301 nan 8.280 nan 0.000 0.524 49 S N -1.128 114.555 115.700 -0.028 0.000 2.593 49 S HA 0.131 4.583 4.470 -0.030 0.000 0.217 49 S C 0.117 174.842 174.600 0.209 0.000 0.966 49 S CA 0.265 58.516 58.200 0.085 0.000 0.914 49 S CB -0.242 63.031 63.200 0.122 0.000 0.776 49 S HN 0.563 nan 8.310 nan 0.000 0.523 76 F N 1.589 121.683 119.950 0.240 0.000 2.532 76 F HA 0.491 5.001 4.527 -0.028 0.000 0.321 76 F C -0.273 175.673 175.800 0.244 0.000 1.089 76 F CA -0.972 57.139 58.000 0.184 0.000 0.926 76 F CB 2.058 41.141 39.000 0.138 0.000 1.168 76 F HN -0.102 nan 8.300 nan 0.000 0.459 77 E N 2.688 123.129 120.200 0.401 0.000 2.151 77 E HA 0.406 4.738 4.350 -0.030 0.000 0.275 77 E C -1.211 175.530 176.600 0.236 0.000 0.936 77 E CA -0.737 55.868 56.400 0.342 0.000 0.777 77 E CB 1.352 31.230 29.700 0.296 0.000 1.108 77 E HN 0.507 nan 8.360 nan 0.000 0.401 78 I N 6.011 126.691 120.570 0.184 0.000 2.416 78 I HA 0.087 4.239 4.170 -0.030 0.000 0.288 78 I C -0.043 176.104 176.117 0.049 0.000 1.051 78 I CA 0.207 61.550 61.300 0.071 0.000 1.375 78 I CB 0.428 38.454 38.000 0.042 0.000 1.407 78 I HN 0.682 nan 8.210 nan 0.000 0.516 79 I N 4.434 125.000 120.570 -0.006 0.000 3.136 79 I HA 0.191 4.343 4.170 -0.030 0.000 0.262 79 I C 0.869 176.941 176.117 -0.074 0.000 1.132 79 I CA 0.285 61.568 61.300 -0.029 0.000 1.450 79 I CB -1.396 36.577 38.000 -0.045 0.000 1.315 79 I HN 0.544 nan 8.210 nan 0.000 0.460 80 E N 1.421 121.559 120.200 -0.102 0.000 2.481 80 E HA 0.248 4.580 4.350 -0.030 0.000 0.263 80 E C 1.192 177.733 176.600 -0.098 0.000 0.992 80 E CA 1.385 57.729 56.400 -0.092 0.000 0.938 80 E CB 0.211 29.861 29.700 -0.083 0.000 0.933 80 E HN 0.520 nan 8.360 nan 0.000 0.453 81 G N 4.104 112.893 108.800 -0.017 0.000 2.317 81 G HA2 -0.308 3.634 3.960 -0.030 0.000 0.227 81 G HA3 -0.308 3.634 3.960 -0.030 0.000 0.227 81 G C 0.240 175.186 174.900 0.077 0.000 1.042 81 G CA 0.195 45.328 45.100 0.054 0.000 0.623 81 G HN 0.575 nan 8.290 nan 0.000 0.509 82 R N 1.389 121.916 120.500 0.046 0.000 2.643 82 R HA 0.361 4.683 4.340 -0.030 0.000 0.270 82 R C -0.358 175.966 176.300 0.041 0.000 1.061 82 R CA -0.324 55.806 56.100 0.049 0.000 1.107 82 R CB 0.193 30.510 30.300 0.029 0.000 0.999 82 R HN 0.281 nan 8.270 nan 0.000 0.460 83 D N 1.407 121.837 120.400 0.049 0.000 2.571 83 D HA -0.066 4.557 4.640 -0.030 0.000 0.231 83 D C 1.231 177.559 176.300 0.046 0.000 1.133 83 D CA 0.608 54.636 54.000 0.047 0.000 0.862 83 D CB 0.587 41.416 40.800 0.048 0.000 1.179 83 D HN 0.329 nan 8.370 nan 0.000 0.474 84 R N 1.191 121.725 120.500 0.057 0.000 2.117 84 R HA -0.150 4.172 4.340 -0.030 0.000 0.243 84 R C 1.843 178.235 176.300 0.153 0.000 1.143 84 R CA 1.417 57.569 56.100 0.087 0.000 0.968 84 R CB -0.189 30.192 30.300 0.134 0.000 0.863 84 R HN 0.464 nan 8.270 nan 0.000 0.444 85 T N 0.807 115.438 114.554 0.129 0.000 2.708 85 T HA -0.169 4.163 4.350 -0.030 0.000 0.266 85 T C 1.644 176.423 174.700 0.131 0.000 1.037 85 T CA 1.425 63.611 62.100 0.143 0.000 1.146 85 T CB -0.121 68.800 68.868 0.088 0.000 0.865 85 T HN 0.105 nan 8.240 nan 0.000 0.435 86 M N 1.448 121.100 119.600 0.087 0.000 2.117 86 M HA 0.096 4.558 4.480 -0.030 0.000 0.262 86 M C 2.298 178.633 176.300 0.059 0.000 1.065 86 M CA 1.359 56.702 55.300 0.072 0.000 1.114 86 M CB -0.725 31.910 32.600 0.059 0.000 1.361 86 M HN 0.220 nan 8.290 nan 0.000 0.408 87 A N -0.857 121.972 122.820 0.015 0.000 1.865 87 A HA -0.232 4.070 4.320 -0.030 0.000 0.217 87 A C 2.051 179.570 177.584 -0.110 0.000 1.191 87 A CA 2.030 54.016 52.037 -0.084 0.000 0.623 87 A CB -1.622 17.260 19.000 -0.197 0.000 0.826 87 A HN 0.775 nan 8.150 nan 0.000 0.444 88 W N 0.105 121.407 121.300 0.004 0.000 2.358 88 W HA -0.105 4.538 4.660 -0.029 0.000 0.303 88 W C 2.698 179.214 176.519 -0.005 0.000 1.208 88 W CA 1.588 58.923 57.345 -0.017 0.000 1.274 88 W CB -0.611 28.834 29.460 -0.025 0.000 1.138 88 W HN 0.277 nan 8.180 nan 0.000 0.515 89 T N 0.387 115.079 114.554 0.230 0.000 2.665 89 T HA -0.255 4.077 4.350 -0.030 0.000 0.268 89 T C 1.766 176.537 174.700 0.118 0.000 1.035 89 T CA 1.940 64.126 62.100 0.144 0.000 1.151 89 T CB -0.893 68.038 68.868 0.105 0.000 0.862 89 T HN -0.089 nan 8.240 nan 0.000 0.438 90 V N 1.012 120.983 119.914 0.096 0.000 2.295 90 V HA -0.152 3.950 4.120 -0.030 0.000 0.246 90 V C 2.676 178.830 176.094 0.100 0.000 1.049 90 V CA 1.328 63.681 62.300 0.087 0.000 1.024 90 V CB -0.693 31.175 31.823 0.076 0.000 0.648 90 V HN 0.318 nan 8.190 nan 0.000 0.447 91 V N 0.532 120.494 119.914 0.080 0.000 2.287 91 V HA -0.316 3.786 4.120 -0.030 0.000 0.248 91 V C 2.144 178.344 176.094 0.178 0.000 1.053 91 V CA 2.639 64.996 62.300 0.096 0.000 1.027 91 V CB -1.031 30.701 31.823 -0.151 0.000 0.646 91 V HN 0.606 nan 8.190 nan 0.000 0.447 92 N N -0.226 118.589 118.700 0.192 0.000 2.120 92 N HA -0.176 4.546 4.740 -0.030 0.000 0.188 92 N C 2.060 177.631 175.510 0.100 0.000 1.024 92 N CA 1.474 54.613 53.050 0.148 0.000 0.852 92 N CB -0.283 38.282 38.487 0.130 0.000 1.003 92 N HN 0.390 nan 8.380 nan 0.000 0.424 93 S N 0.393 116.146 115.700 0.088 0.000 2.359 93 S HA -0.082 4.370 4.470 -0.030 0.000 0.224 93 S C 1.820 176.441 174.600 0.035 0.000 1.035 93 S CA 0.969 59.205 58.200 0.060 0.000 1.018 93 S CB -0.316 62.921 63.200 0.062 0.000 0.876 93 S HN 0.239 nan 8.310 nan 0.000 0.448 94 I N 0.855 121.432 120.570 0.012 0.000 2.179 94 I HA -0.216 3.936 4.170 -0.030 0.000 0.242 94 I C 2.587 178.658 176.117 -0.076 0.000 1.088 94 I CA 1.072 62.298 61.300 -0.122 0.000 1.357 94 I CB -0.563 37.189 38.000 -0.414 0.000 1.051 94 I HN 0.414 nan 8.210 nan 0.000 0.409 95 C N 1.625 120.961 119.300 0.060 0.000 2.413 95 C HA -0.141 4.301 4.460 -0.030 0.000 0.277 95 C C 2.382 177.409 174.990 0.061 0.000 1.265 95 C CA 1.357 60.438 59.018 0.104 0.000 1.752 95 C CB -1.557 26.285 27.740 0.169 0.000 1.998 95 C HN 0.621 nan 8.230 nan 0.000 0.489 96 N N -0.270 118.460 118.700 0.049 0.000 2.412 96 N HA -0.053 4.669 4.740 -0.030 0.000 0.184 96 N C 1.054 176.580 175.510 0.027 0.000 1.101 96 N CA 0.812 53.884 53.050 0.037 0.000 0.881 96 N CB -0.481 38.026 38.487 0.034 0.000 0.969 96 N HN 0.438 nan 8.380 nan 0.000 0.459 97 T N 0.476 115.042 114.554 0.020 0.000 2.985 97 T HA -0.046 4.286 4.350 -0.030 0.000 0.266 97 T C 1.319 176.034 174.700 0.025 0.000 1.076 97 T CA 1.302 63.414 62.100 0.020 0.000 1.135 97 T CB 0.030 68.911 68.868 0.022 0.000 0.890 97 T HN 0.576 nan 8.240 nan 0.000 0.480 98 T N -1.993 112.573 114.554 0.019 0.000 2.807 98 T HA 0.614 4.946 4.350 -0.030 0.000 0.277 98 T C 1.490 176.217 174.700 0.045 0.000 1.006 98 T CA -0.158 61.963 62.100 0.035 0.000 1.006 98 T CB 1.472 70.359 68.868 0.032 0.000 1.274 98 T HN -0.068 nan 8.240 nan 0.000 0.569 99 G N -0.068 108.766 108.800 0.057 0.000 2.712 99 G HA2 0.268 4.210 3.960 -0.030 0.000 0.212 99 G HA3 0.268 4.210 3.960 -0.030 0.000 0.212 99 G C 0.436 175.383 174.900 0.079 0.000 1.142 99 G CA -0.026 45.110 45.100 0.059 0.000 0.789 99 G HN 0.745 nan 8.290 nan 0.000 0.535 100 V N 1.237 121.211 119.914 0.101 0.000 2.694 100 V HA 0.010 4.112 4.120 -0.030 0.000 0.306 100 V C 0.860 177.061 176.094 0.179 0.000 1.054 100 V CA -0.479 61.914 62.300 0.154 0.000 1.161 100 V CB 0.891 32.831 31.823 0.195 0.000 0.916 100 V HN 0.425 nan 8.190 nan 0.000 0.490 101 E N 3.459 123.759 120.200 0.167 0.000 2.481 101 E HA -0.037 4.295 4.350 -0.030 0.000 0.263 101 E C 0.182 176.898 176.600 0.192 0.000 0.992 101 E CA 0.004 56.491 56.400 0.145 0.000 0.938 101 E CB 0.414 30.187 29.700 0.122 0.000 0.933 101 E HN 0.530 nan 8.360 nan 0.000 0.453 102 K N 4.945 125.420 120.400 0.126 0.000 2.258 102 K HA 0.234 4.536 4.320 -0.030 0.000 0.284 102 K C -2.316 174.322 176.600 0.064 0.000 1.051 102 K CA -1.808 54.544 56.287 0.109 0.000 0.923 102 K CB 0.770 33.315 32.500 0.076 0.000 1.046 102 K HN 0.291 nan 8.250 nan 0.000 0.474 103 P HA 0.024 nan 4.420 nan 0.000 0.266 103 P C -0.083 177.253 177.300 0.060 0.000 1.195 103 P CA 0.037 63.138 63.100 0.000 0.000 0.768 103 P CB 0.582 32.177 31.700 -0.174 0.000 0.838 104 K N 1.080 121.454 120.400 -0.043 0.000 2.283 104 K HA -0.032 4.270 4.320 -0.030 0.000 0.202 104 K C 0.683 176.970 176.600 -0.522 0.000 1.048 104 K CA 1.422 57.527 56.287 -0.303 0.000 0.948 104 K CB -0.178 32.064 32.500 -0.429 0.000 0.742 104 K HN 0.423 nan 8.250 nan 0.000 0.458 105 F N -0.576 119.480 119.950 0.176 0.000 2.778 105 F HA 0.329 4.839 4.527 -0.029 0.000 0.314 105 F C 0.160 175.955 175.800 -0.008 0.000 1.073 105 F CA -0.345 57.749 58.000 0.156 0.000 1.218 105 F CB 0.867 39.890 39.000 0.038 0.000 1.037 105 F HN -0.226 nan 8.300 nan 0.000 0.594 106 L N 1.775 122.942 121.223 -0.094 0.000 1.376 106 L HA -0.062 4.260 4.340 -0.030 0.000 0.644 106 L C -2.831 173.889 176.870 -0.251 0.000 1.029 106 L CA -0.507 54.033 54.840 -0.500 0.000 1.347 106 L CB -0.298 41.428 42.059 -0.554 0.000 2.198 106 L HN -0.041 nan 8.230 nan 0.000 1.048 107 P HA 0.363 nan 4.420 nan 0.000 0.321 107 P C -0.108 177.141 177.300 -0.086 0.000 1.304 107 P CA -0.088 62.938 63.100 -0.123 0.000 0.759 107 P CB 1.128 32.784 31.700 -0.073 0.000 1.385 108 D N -1.518 118.866 120.400 -0.026 0.000 2.431 108 D HA 0.219 4.841 4.640 -0.030 0.000 0.235 108 D C 0.566 176.833 176.300 -0.055 0.000 0.980 108 D CA 0.989 54.955 54.000 -0.057 0.000 0.912 108 D CB 0.312 41.061 40.800 -0.085 0.000 1.056 108 D HN 0.222 nan 8.370 nan 0.000 0.494 109 L N -0.890 120.342 121.223 0.016 0.000 2.359 109 L HA 0.427 4.749 4.340 -0.030 0.000 0.256 109 L C -1.306 175.733 176.870 0.282 0.000 1.026 109 L CA -1.213 53.680 54.840 0.089 0.000 0.828 109 L CB 2.254 44.288 42.059 -0.041 0.000 1.406 109 L HN -0.180 nan 8.230 nan 0.000 0.413 110 Y N 0.341 120.694 120.300 0.088 0.000 2.409 110 Y HA 0.397 4.929 4.550 -0.030 0.000 0.343 110 Y C -0.887 174.922 175.900 -0.152 0.000 0.973 110 Y CA -0.727 57.261 58.100 -0.186 0.000 1.064 110 Y CB 1.704 39.858 38.460 -0.511 0.000 1.207 110 Y HN 0.464 nan 8.280 nan 0.000 0.452 111 D N 4.606 124.524 120.400 -0.804 0.000 2.396 111 D HA 0.082 4.704 4.640 -0.030 0.000 0.225 111 D C 0.001 175.732 176.300 -0.948 0.000 1.121 111 D CA 0.032 53.660 54.000 -0.619 0.000 0.853 111 D CB 0.445 41.066 40.800 -0.298 0.000 1.043 111 D HN 0.647 nan 8.370 nan 0.000 0.500 112 Y N 2.554 122.594 120.300 -0.432 0.000 2.352 112 Y HA -0.075 4.458 4.550 -0.030 0.000 0.292 112 Y C 2.364 178.141 175.900 -0.206 0.000 1.136 112 Y CA 0.719 58.710 58.100 -0.182 0.000 1.227 112 Y CB 0.165 38.593 38.460 -0.055 0.000 0.991 112 Y HN 0.315 nan 8.280 nan 0.000 0.545 113 K N 0.154 120.455 120.400 -0.164 0.000 1.991 113 K HA -0.108 4.194 4.320 -0.030 0.000 0.207 113 K C 1.407 177.923 176.600 -0.141 0.000 1.045 113 K CA 1.333 57.533 56.287 -0.144 0.000 0.937 113 K CB -0.006 32.373 32.500 -0.202 0.000 0.720 113 K HN 0.248 nan 8.250 nan 0.000 0.438 114 E N 0.522 120.599 120.200 -0.205 0.000 2.479 114 E HA -0.023 4.309 4.350 -0.030 0.000 0.193 114 E C -0.188 176.295 176.600 -0.195 0.000 1.049 114 E CA -0.153 56.145 56.400 -0.171 0.000 0.870 114 E CB -0.217 29.376 29.700 -0.178 0.000 0.944 114 E HN 0.293 nan 8.360 nan 0.000 0.492 115 N N 1.806 120.329 118.700 -0.295 0.000 2.671 115 N HA -0.200 4.522 4.740 -0.030 0.000 0.261 115 N C -0.808 174.502 175.510 -0.333 0.000 1.053 115 N CA 0.625 53.497 53.050 -0.298 0.000 0.732 115 N CB -0.555 37.912 38.487 -0.034 0.000 0.887 115 N HN 0.336 nan 8.380 nan 0.000 0.546 116 R N -0.477 119.604 120.500 -0.700 0.000 2.692 116 R HA 0.417 4.739 4.340 -0.030 0.000 0.269 116 R C -1.170 174.808 176.300 -0.537 0.000 1.030 116 R CA -0.797 55.075 56.100 -0.380 0.000 0.882 116 R CB 0.552 30.778 30.300 -0.124 0.000 1.250 116 R HN -0.084 nan 8.270 nan 0.000 0.465 117 F N 1.071 121.047 119.950 0.044 0.000 2.380 117 F HA 0.536 5.044 4.527 -0.031 0.000 0.325 117 F C 0.531 176.357 175.800 0.043 0.000 1.136 117 F CA -0.477 57.579 58.000 0.093 0.000 1.171 117 F CB 1.177 40.261 39.000 0.140 0.000 1.230 117 F HN 0.227 nan 8.300 nan 0.000 0.554 118 I N 1.239 121.951 120.570 0.237 0.000 2.582 118 I HA 0.246 4.398 4.170 -0.030 0.000 0.292 118 I C -0.866 175.280 176.117 0.049 0.000 1.066 118 I CA -0.838 60.530 61.300 0.114 0.000 1.053 118 I CB 2.015 40.020 38.000 0.009 0.000 1.241 118 I HN 0.407 nan 8.210 nan 0.000 0.421 119 E N 5.846 126.061 120.200 0.025 0.000 2.175 119 E HA 0.486 4.818 4.350 -0.030 0.000 0.278 119 E C -0.886 175.709 176.600 -0.009 0.000 0.969 119 E CA -0.644 55.755 56.400 -0.001 0.000 0.796 119 E CB 2.429 32.117 29.700 -0.020 0.000 1.104 119 E HN 0.281 nan 8.360 nan 0.000 0.395 120 I N 1.627 122.205 120.570 0.014 0.000 2.412 120 I HA 0.408 4.560 4.170 -0.030 0.000 0.296 120 I C 0.677 176.928 176.117 0.224 0.000 0.987 120 I CA -0.564 60.743 61.300 0.013 0.000 1.180 120 I CB 1.458 39.336 38.000 -0.204 0.000 1.340 120 I HN 0.402 nan 8.210 nan 0.000 0.455 121 G N 5.016 113.962 108.800 0.243 0.000 2.452 121 G HA2 0.625 4.567 3.960 -0.030 0.000 0.324 121 G HA3 0.625 4.567 3.960 -0.030 0.000 0.324 121 G C -1.271 173.724 174.900 0.159 0.000 1.214 121 G CA -0.355 44.921 45.100 0.294 0.000 0.947 121 G HN 0.309 nan 8.290 nan 0.000 0.478 122 V N 0.985 120.931 119.914 0.054 0.000 2.444 122 V HA 0.683 4.785 4.120 -0.030 0.000 0.294 122 V C 0.078 176.069 176.094 -0.172 0.000 1.022 122 V CA -0.626 61.672 62.300 -0.004 0.000 0.850 122 V CB 1.448 33.309 31.823 0.063 0.000 0.992 122 V HN 0.816 nan 8.190 nan 0.000 0.426 123 T N 4.062 118.509 114.554 -0.179 0.000 2.893 123 T HA 0.441 4.773 4.350 -0.030 0.000 0.291 123 T C 0.766 175.547 174.700 0.136 0.000 1.028 123 T CA -0.707 61.244 62.100 -0.249 0.000 0.995 123 T CB 1.370 69.890 68.868 -0.579 0.000 1.051 123 T HN 0.807 nan 8.240 nan 0.000 0.470 124 R N 2.914 123.449 120.500 0.058 0.000 2.362 124 R HA 0.327 4.649 4.340 -0.030 0.000 0.227 124 R C 0.533 176.846 176.300 0.021 0.000 0.905 124 R CA -0.428 55.708 56.100 0.060 0.000 1.067 124 R CB 0.419 30.555 30.300 -0.274 0.000 1.078 124 R HN 0.403 nan 8.270 nan 0.000 0.516 125 R N 1.267 121.784 120.500 0.029 0.000 2.603 125 R HA 0.251 4.573 4.340 -0.030 0.000 0.231 125 R C -0.377 175.990 176.300 0.112 0.000 1.263 125 R CA -0.850 55.289 56.100 0.065 0.000 1.102 125 R CB 0.450 30.796 30.300 0.076 0.000 1.527 125 R HN 0.068 nan 8.270 nan 0.000 0.554 126 E N 1.141 121.416 120.200 0.125 0.000 2.415 126 E HA -0.068 4.264 4.350 -0.030 0.000 0.263 126 E C 1.284 177.999 176.600 0.191 0.000 0.995 126 E CA -0.159 56.333 56.400 0.153 0.000 0.915 126 E CB 0.998 30.783 29.700 0.141 0.000 0.951 126 E HN 0.464 nan 8.360 nan 0.000 0.449 127 V N 1.721 121.748 119.914 0.188 0.000 2.407 127 V HA -0.289 3.813 4.120 -0.030 0.000 0.248 127 V C 1.502 177.698 176.094 0.171 0.000 1.055 127 V CA 1.695 64.092 62.300 0.162 0.000 1.049 127 V CB -0.724 31.155 31.823 0.094 0.000 0.662 127 V HN 0.699 nan 8.190 nan 0.000 0.455 128 H N 1.217 120.363 119.070 0.126 0.000 2.352 128 H HA -0.082 4.454 4.556 -0.032 0.000 0.299 128 H C 2.556 177.973 175.328 0.148 0.000 1.097 128 H CA 2.477 58.593 56.048 0.113 0.000 1.311 128 H CB -0.823 28.969 29.762 0.050 0.000 1.377 128 H HN 0.472 nan 8.280 nan 0.000 0.504 129 T N -0.306 114.399 114.554 0.251 0.000 2.708 129 T HA -0.221 4.111 4.350 -0.030 0.000 0.266 129 T C 1.732 176.529 174.700 0.163 0.000 1.037 129 T CA 1.595 63.798 62.100 0.172 0.000 1.146 129 T CB -0.582 68.370 68.868 0.141 0.000 0.865 129 T HN 0.392 nan 8.240 nan 0.000 0.435 130 Y N 0.229 120.578 120.300 0.082 0.000 2.163 130 Y HA -0.156 4.379 4.550 -0.026 0.000 0.288 130 Y C 2.323 178.240 175.900 0.028 0.000 1.136 130 Y CA 1.139 59.264 58.100 0.043 0.000 1.147 130 Y CB -0.414 38.077 38.460 0.051 0.000 0.987 130 Y HN 0.257 nan 8.280 nan 0.000 0.509 131 Y N 0.361 120.743 120.300 0.138 0.000 2.081 131 Y HA -0.346 4.185 4.550 -0.031 0.000 0.280 131 Y C 2.063 177.929 175.900 -0.057 0.000 1.163 131 Y CA 2.302 60.409 58.100 0.013 0.000 1.135 131 Y CB -0.559 37.861 38.460 -0.065 0.000 0.970 131 Y HN 0.124 nan 8.280 nan 0.000 0.498 132 L N -0.198 121.146 121.223 0.201 0.000 2.141 132 L HA -0.170 4.152 4.340 -0.030 0.000 0.209 132 L C 2.335 179.164 176.870 -0.068 0.000 1.094 132 L CA 1.318 56.215 54.840 0.095 0.000 0.763 132 L CB -0.550 41.591 42.059 0.137 0.000 0.908 132 L HN 0.296 nan 8.230 nan 0.000 0.437 133 E N 0.308 120.431 120.200 -0.128 0.000 2.070 133 E HA -0.306 4.026 4.350 -0.030 0.000 0.197 133 E C 2.097 178.521 176.600 -0.293 0.000 1.004 133 E CA 1.583 57.851 56.400 -0.221 0.000 0.805 133 E CB 0.009 29.524 29.700 -0.309 0.000 0.744 133 E HN 0.201 nan 8.360 nan 0.000 0.451 134 K N 0.843 121.012 120.400 -0.386 0.000 2.025 134 K HA -0.100 4.202 4.320 -0.030 0.000 0.207 134 K C 1.895 178.314 176.600 -0.303 0.000 1.049 134 K CA 1.382 57.441 56.287 -0.380 0.000 0.933 134 K CB -0.372 31.884 32.500 -0.407 0.000 0.714 134 K HN 0.108 nan 8.250 nan 0.000 0.438 135 A N 0.782 123.399 122.820 -0.337 0.000 1.908 135 A HA -0.240 4.062 4.320 -0.030 0.000 0.218 135 A C 1.854 179.370 177.584 -0.114 0.000 1.181 135 A CA 2.232 54.136 52.037 -0.222 0.000 0.627 135 A CB -0.968 17.936 19.000 -0.160 0.000 0.818 135 A HN 0.600 nan 8.150 nan 0.000 0.445 136 N N -0.933 117.703 118.700 -0.107 0.000 2.309 136 N HA -0.113 4.610 4.740 -0.030 0.000 0.182 136 N C 1.817 177.283 175.510 -0.073 0.000 1.018 136 N CA 1.169 54.178 53.050 -0.068 0.000 0.876 136 N CB -0.075 38.378 38.487 -0.057 0.000 0.972 136 N HN 0.610 nan 8.380 nan 0.000 0.434 137 K N 1.745 122.064 120.400 -0.134 0.000 2.044 137 K HA -0.060 4.242 4.320 -0.030 0.000 0.204 137 K C 1.974 178.551 176.600 -0.038 0.000 1.049 137 K CA 0.976 57.161 56.287 -0.171 0.000 0.945 137 K CB -0.030 32.266 32.500 -0.341 0.000 0.724 137 K HN 0.290 nan 8.250 nan 0.000 0.440 138 I N -1.120 119.436 120.570 -0.024 0.000 3.059 138 I HA 0.007 4.159 4.170 -0.030 0.000 0.270 138 I C -0.327 175.871 176.117 0.134 0.000 1.238 138 I CA 0.279 61.661 61.300 0.136 0.000 1.478 138 I CB -0.295 37.743 38.000 0.064 0.000 1.097 138 I HN 0.012 nan 8.210 nan 0.000 0.455 139 K N 2.302 122.741 120.400 0.065 0.000 3.602 139 K HA -0.200 4.102 4.320 -0.030 0.000 0.274 139 K C 0.030 176.663 176.600 0.054 0.000 0.864 139 K CA 0.657 56.975 56.287 0.052 0.000 0.682 139 K CB -1.502 31.034 32.500 0.061 0.000 1.576 139 K HN 0.600 nan 8.250 nan 0.000 0.447 140 S N -0.020 115.709 115.700 0.047 0.000 2.526 140 S HA 0.394 4.846 4.470 -0.030 0.000 0.293 140 S C 0.463 175.093 174.600 0.049 0.000 1.092 140 S CA -0.895 57.340 58.200 0.058 0.000 0.980 140 S CB 1.435 64.680 63.200 0.077 0.000 1.048 140 S HN 0.285 nan 8.310 nan 0.000 0.483 141 E N 2.721 122.955 120.200 0.056 0.000 2.474 141 E HA 0.233 4.565 4.350 -0.030 0.000 0.194 141 E C 0.982 177.624 176.600 0.070 0.000 1.041 141 E CA 0.221 56.653 56.400 0.053 0.000 0.874 141 E CB 0.217 29.946 29.700 0.048 0.000 0.914 141 E HN 0.439 nan 8.360 nan 0.000 0.498 142 K N 0.074 120.529 120.400 0.093 0.000 2.387 142 K HA 0.181 4.483 4.320 -0.030 0.000 0.197 142 K C 0.301 176.992 176.600 0.151 0.000 1.127 142 K CA 0.310 56.669 56.287 0.119 0.000 0.950 142 K CB 0.384 32.967 32.500 0.138 0.000 1.017 142 K HN -0.014 nan 8.250 nan 0.000 0.519 143 T N 2.221 116.865 114.554 0.150 0.000 2.834 143 T HA 0.067 4.399 4.350 -0.030 0.000 0.298 143 T C -0.344 174.437 174.700 0.135 0.000 0.966 143 T CA 0.190 62.395 62.100 0.176 0.000 1.141 143 T CB 0.291 69.250 68.868 0.152 0.000 0.905 143 T HN 0.077 nan 8.240 nan 0.000 0.535 144 H N 2.416 121.521 119.070 0.059 0.000 2.582 144 H HA 0.515 5.053 4.556 -0.030 0.000 0.345 144 H C -0.143 175.192 175.328 0.011 0.000 1.104 144 H CA -0.200 55.867 56.048 0.032 0.000 1.390 144 H CB 0.436 30.220 29.762 0.037 0.000 1.461 144 H HN 0.479 nan 8.280 nan 0.000 0.551 145 I N 3.473 123.955 120.570 -0.147 0.000 2.474 145 I HA 0.229 4.381 4.170 -0.030 0.000 0.294 145 I C -0.728 175.400 176.117 0.019 0.000 1.005 145 I CA -0.480 60.761 61.300 -0.099 0.000 1.113 145 I CB 1.638 39.419 38.000 -0.365 0.000 1.289 145 I HN 0.648 nan 8.210 nan 0.000 0.436 146 H N 6.233 125.272 119.070 -0.051 0.000 3.018 146 H HA 0.504 5.041 4.556 -0.031 0.000 0.334 146 H C -1.430 173.821 175.328 -0.129 0.000 0.983 146 H CA -0.773 55.223 56.048 -0.087 0.000 1.363 146 H CB 1.179 30.920 29.762 -0.036 0.000 1.668 146 H HN 0.301 nan 8.280 nan 0.000 0.513 147 I N 5.836 126.478 120.570 0.121 0.000 2.474 147 I HA 0.271 4.423 4.170 -0.030 0.000 0.294 147 I C -0.617 175.435 176.117 -0.109 0.000 1.005 147 I CA -0.505 60.846 61.300 0.085 0.000 1.113 147 I CB 0.894 39.004 38.000 0.183 0.000 1.289 147 I HN 0.480 nan 8.210 nan 0.000 0.436 148 F N 2.862 122.856 119.950 0.073 0.000 2.556 148 F HA 0.615 5.121 4.527 -0.034 0.000 0.327 148 F C 0.653 176.421 175.800 -0.054 0.000 1.059 148 F CA -0.495 57.510 58.000 0.008 0.000 0.953 148 F CB 2.094 41.040 39.000 -0.089 0.000 1.227 148 F HN 0.488 nan 8.300 nan 0.000 0.478 149 S N 0.032 115.829 115.700 0.162 0.000 2.634 149 S HA 0.519 4.971 4.470 -0.030 0.000 0.296 149 S C -0.208 174.447 174.600 0.091 0.000 1.104 149 S CA -0.667 57.621 58.200 0.147 0.000 0.920 149 S CB 0.966 64.279 63.200 0.189 0.000 1.111 149 S HN 0.420 nan 8.310 nan 0.000 0.493 150 F N 1.271 121.341 119.950 0.200 0.000 2.771 150 F HA 0.087 4.591 4.527 -0.040 0.000 0.299 150 F C 2.536 178.497 175.800 0.269 0.000 1.177 150 F CA 0.973 59.107 58.000 0.224 0.000 1.450 150 F CB -0.345 38.922 39.000 0.445 0.000 1.114 150 F HN 0.869 nan 8.300 nan 0.000 0.587 151 T N -4.466 110.323 114.554 0.391 0.000 3.060 151 T HA 0.420 4.752 4.350 -0.030 0.000 0.249 151 T C 1.848 176.805 174.700 0.428 0.000 1.079 151 T CA 0.597 62.945 62.100 0.414 0.000 1.013 151 T CB 0.359 69.401 68.868 0.290 0.000 0.975 151 T HN 0.358 nan 8.240 nan 0.000 0.518 152 G N 1.011 109.943 108.800 0.220 0.000 2.213 152 G HA2 -0.237 3.705 3.960 -0.030 0.000 0.236 152 G HA3 -0.237 3.705 3.960 -0.030 0.000 0.236 152 G C -0.126 174.863 174.900 0.148 0.000 0.991 152 G CA 0.064 45.257 45.100 0.155 0.000 0.629 152 G HN 0.770 nan 8.290 nan 0.000 0.517 153 E N 1.532 121.826 120.200 0.158 0.000 2.392 153 E HA 0.477 4.810 4.350 -0.030 0.000 0.264 153 E C 0.513 177.181 176.600 0.113 0.000 1.024 153 E CA 0.365 56.842 56.400 0.128 0.000 0.903 153 E CB 0.215 29.998 29.700 0.139 0.000 0.963 153 E HN 0.655 nan 8.360 nan 0.000 0.432 154 E N 3.806 124.052 120.200 0.077 0.000 2.408 154 E HA 0.545 4.877 4.350 -0.030 0.000 0.275 154 E C -1.113 175.513 176.600 0.044 0.000 0.935 154 E CA -1.007 55.411 56.400 0.030 0.000 0.775 154 E CB 1.789 31.495 29.700 0.010 0.000 1.277 154 E HN 0.420 nan 8.360 nan 0.000 0.455 155 M N 1.499 121.075 119.600 -0.040 0.000 2.365 155 M HA 0.696 5.158 4.480 -0.030 0.000 0.287 155 M C -2.258 173.853 176.300 -0.314 0.000 1.154 155 M CA -0.382 54.825 55.300 -0.155 0.000 0.941 155 M CB 2.297 34.736 32.600 -0.268 0.000 1.704 155 M HN 0.869 nan 8.290 nan 0.000 0.479 156 A N 2.189 124.647 122.820 -0.602 0.000 2.515 156 A HA 0.736 5.038 4.320 -0.030 0.000 0.298 156 A C -0.724 176.526 177.584 -0.557 0.000 1.059 156 A CA -0.649 50.971 52.037 -0.696 0.000 0.698 156 A CB 1.549 19.727 19.000 -1.370 0.000 1.289 156 A HN 0.704 nan 8.150 nan 0.000 0.404 157 T N 2.501 116.784 114.554 -0.451 0.000 2.866 157 T HA 0.202 4.534 4.350 -0.030 0.000 0.293 157 T C 0.440 174.933 174.700 -0.345 0.000 1.005 157 T CA 1.075 62.919 62.100 -0.426 0.000 1.162 157 T CB -0.265 68.180 68.868 -0.704 0.000 0.968 157 T HN 0.723 nan 8.240 nan 0.000 0.530 158 K N 1.747 122.018 120.400 -0.215 0.000 3.209 158 K HA -0.231 4.071 4.320 -0.030 0.000 0.289 158 K C 0.767 177.300 176.600 -0.111 0.000 1.191 158 K CA 0.429 56.650 56.287 -0.111 0.000 0.851 158 K CB -1.990 30.498 32.500 -0.020 0.000 1.242 158 K HN 1.098 nan 8.250 nan 0.000 0.480 159 A N 0.261 122.945 122.820 -0.225 0.000 2.799 159 A HA -0.239 4.063 4.320 -0.030 0.000 0.287 159 A C 0.003 177.496 177.584 -0.152 0.000 1.484 159 A CA 1.472 53.390 52.037 -0.199 0.000 0.813 159 A CB -1.104 17.913 19.000 0.028 0.000 1.009 159 A HN 0.535 nan 8.150 nan 0.000 0.545 160 D N -1.393 118.887 120.400 -0.199 0.000 2.412 160 D HA 0.546 5.168 4.640 -0.030 0.000 0.224 160 D C 0.397 176.620 176.300 -0.128 0.000 1.093 160 D CA -0.346 53.638 54.000 -0.026 0.000 0.850 160 D CB 0.143 41.005 40.800 0.104 0.000 1.046 160 D HN 0.324 nan 8.370 nan 0.000 0.507 161 Y N 2.486 122.811 120.300 0.042 0.000 2.482 161 Y HA 0.020 4.552 4.550 -0.030 0.000 0.270 161 Y C 1.984 177.989 175.900 0.176 0.000 1.152 161 Y CA 0.404 58.517 58.100 0.022 0.000 1.292 161 Y CB 0.399 38.867 38.460 0.012 0.000 1.070 161 Y HN 0.485 nan 8.280 nan 0.000 0.528 162 T N -0.447 114.230 114.554 0.204 0.000 12.724 162 T HA -0.312 4.020 4.350 -0.030 0.000 0.418 162 T C 0.333 175.130 174.700 0.161 0.000 1.446 162 T CA 1.686 63.890 62.100 0.173 0.000 2.382 162 T CB -1.407 67.633 68.868 0.287 0.000 2.829 162 T HN 0.114 nan 8.240 nan 0.000 0.744 163 L N 3.009 124.317 121.223 0.141 0.000 2.421 163 L HA 0.485 4.807 4.340 -0.030 0.000 0.263 163 L C 0.755 177.672 176.870 0.077 0.000 1.122 163 L CA -0.973 53.893 54.840 0.044 0.000 0.804 163 L CB 0.374 42.349 42.059 -0.139 0.000 1.150 163 L HN 0.511 nan 8.230 nan 0.000 0.457 164 D N -0.057 120.368 120.400 0.042 0.000 2.363 164 D HA -0.023 4.599 4.640 -0.030 0.000 0.240 164 D C 0.756 177.073 176.300 0.029 0.000 1.236 164 D CA -0.391 53.630 54.000 0.036 0.000 0.927 164 D CB 0.591 41.404 40.800 0.022 0.000 1.150 164 D HN 0.379 nan 8.370 nan 0.000 0.458 165 E N 0.438 120.649 120.200 0.017 0.000 2.049 165 E HA -0.280 4.052 4.350 -0.030 0.000 0.198 165 E C 1.744 178.350 176.600 0.010 0.000 1.007 165 E CA 2.023 58.428 56.400 0.008 0.000 0.809 165 E CB -0.365 29.332 29.700 -0.004 0.000 0.749 165 E HN 0.886 nan 8.360 nan 0.000 0.450 166 E N 0.545 120.748 120.200 0.004 0.000 2.208 166 E HA -0.089 4.243 4.350 -0.030 0.000 0.193 166 E C 2.130 178.723 176.600 -0.012 0.000 0.988 166 E CA 1.265 57.664 56.400 -0.001 0.000 0.828 166 E CB -0.150 29.549 29.700 -0.002 0.000 0.763 166 E HN 0.031 nan 8.360 nan 0.000 0.478 167 S N 0.648 116.338 115.700 -0.016 0.000 2.368 167 S HA -0.123 4.329 4.470 -0.030 0.000 0.225 167 S C 2.110 176.679 174.600 -0.052 0.000 1.030 167 S CA 1.101 59.275 58.200 -0.044 0.000 0.999 167 S CB -0.191 62.977 63.200 -0.054 0.000 0.844 167 S HN 0.299 nan 8.310 nan 0.000 0.459 168 R N 0.504 121.009 120.500 0.009 0.000 2.115 168 R HA 0.088 4.410 4.340 -0.030 0.000 0.226 168 R C 2.648 178.971 176.300 0.038 0.000 1.100 168 R CA 1.010 57.166 56.100 0.092 0.000 0.980 168 R CB -0.566 29.873 30.300 0.231 0.000 0.875 168 R HN 0.512 nan 8.270 nan 0.000 0.445 169 A N 1.529 124.358 122.820 0.015 0.000 1.908 169 A HA -0.199 4.103 4.320 -0.030 0.000 0.218 169 A C 2.093 179.650 177.584 -0.044 0.000 1.181 169 A CA 1.259 53.297 52.037 0.000 0.000 0.627 169 A CB -0.378 18.630 19.000 0.013 0.000 0.818 169 A HN 0.219 nan 8.150 nan 0.000 0.445 170 R N -0.704 119.760 120.500 -0.060 0.000 2.073 170 R HA -0.077 4.245 4.340 -0.030 0.000 0.234 170 R C 2.070 178.279 176.300 -0.152 0.000 1.134 170 R CA 1.625 57.675 56.100 -0.084 0.000 0.952 170 R CB -0.563 29.692 30.300 -0.075 0.000 0.850 170 R HN 0.593 nan 8.270 nan 0.000 0.433 171 I N 1.187 121.627 120.570 -0.218 0.000 2.163 171 I HA -0.311 3.841 4.170 -0.030 0.000 0.243 171 I C 2.149 178.025 176.117 -0.401 0.000 1.085 171 I CA 1.573 62.650 61.300 -0.372 0.000 1.347 171 I CB -0.226 37.398 38.000 -0.628 0.000 1.044 171 I HN 0.134 nan 8.210 nan 0.000 0.408 172 K N -0.041 120.159 120.400 -0.333 0.000 2.147 172 K HA -0.126 4.176 4.320 -0.030 0.000 0.205 172 K C 2.097 178.301 176.600 -0.661 0.000 1.049 172 K CA 1.686 57.692 56.287 -0.469 0.000 0.936 172 K CB -0.320 32.000 32.500 -0.300 0.000 0.722 172 K HN 0.288 nan 8.250 nan 0.000 0.446 173 T N 0.818 115.200 114.554 -0.288 0.000 2.737 173 T HA -0.138 4.194 4.350 -0.030 0.000 0.265 173 T C 1.821 176.470 174.700 -0.085 0.000 1.038 173 T CA 1.419 63.476 62.100 -0.071 0.000 1.144 173 T CB -0.136 68.739 68.868 0.010 0.000 0.866 173 T HN 0.148 nan 8.240 nan 0.000 0.434 174 R N 1.163 121.578 120.500 -0.140 0.000 2.091 174 R HA 0.023 4.345 4.340 -0.030 0.000 0.238 174 R C 2.180 178.403 176.300 -0.128 0.000 1.136 174 R CA 1.430 57.460 56.100 -0.116 0.000 0.959 174 R CB -0.993 29.234 30.300 -0.122 0.000 0.856 174 R HN 0.398 nan 8.270 nan 0.000 0.437 175 L N -0.727 120.326 121.223 -0.284 0.000 2.083 175 L HA -0.135 4.187 4.340 -0.030 0.000 0.209 175 L C 2.250 179.092 176.870 -0.047 0.000 1.083 175 L CA 1.490 56.130 54.840 -0.333 0.000 0.752 175 L CB -0.470 41.183 42.059 -0.676 0.000 0.899 175 L HN 0.198 nan 8.230 nan 0.000 0.433 176 F N -0.324 119.612 119.950 -0.023 0.000 2.171 176 F HA -0.221 4.306 4.527 0.000 0.000 0.300 176 F C 2.649 178.424 175.800 -0.041 0.000 1.090 176 F CA 1.133 59.118 58.000 -0.024 0.000 1.293 176 F CB -0.611 38.365 39.000 -0.041 0.000 1.013 176 F HN 0.034 nan 8.300 nan 0.000 0.486 177 T N 0.928 115.572 114.554 0.150 0.000 2.708 177 T HA -0.180 4.152 4.350 -0.030 0.000 0.266 177 T C 1.950 176.683 174.700 0.056 0.000 1.037 177 T CA 1.377 63.515 62.100 0.063 0.000 1.146 177 T CB -0.458 68.419 68.868 0.015 0.000 0.865 177 T HN 0.164 nan 8.240 nan 0.000 0.435 178 I N 0.779 121.405 120.570 0.094 0.000 2.127 178 I HA -0.217 3.935 4.170 -0.030 0.000 0.241 178 I C 2.919 179.102 176.117 0.109 0.000 1.075 178 I CA 1.378 62.779 61.300 0.169 0.000 1.334 178 I CB -0.392 37.797 38.000 0.315 0.000 1.040 178 I HN 0.133 nan 8.210 nan 0.000 0.405 179 R N 1.377 121.935 120.500 0.097 0.000 2.091 179 R HA -0.258 4.064 4.340 -0.030 0.000 0.238 179 R C 2.320 178.423 176.300 -0.329 0.000 1.136 179 R CA 2.321 58.249 56.100 -0.286 0.000 0.959 179 R CB -0.316 29.672 30.300 -0.521 0.000 0.856 179 R HN 0.616 nan 8.270 nan 0.000 0.437 180 Q N -0.446 119.247 119.800 -0.178 0.000 2.119 180 Q HA -0.156 4.166 4.340 -0.030 0.000 0.201 180 Q C 1.740 177.674 176.000 -0.109 0.000 0.972 180 Q CA 1.596 57.307 55.803 -0.153 0.000 0.847 180 Q CB -0.192 28.490 28.738 -0.094 0.000 0.903 180 Q HN 0.236 nan 8.270 nan 0.000 0.433 181 E N 0.754 120.917 120.200 -0.061 0.000 2.107 181 E HA -0.069 4.263 4.350 -0.030 0.000 0.191 181 E C 1.963 178.428 176.600 -0.227 0.000 0.982 181 E CA 1.348 57.739 56.400 -0.015 0.000 0.809 181 E CB -0.072 29.744 29.700 0.193 0.000 0.756 181 E HN 0.428 nan 8.360 nan 0.000 0.459 182 M N -0.373 118.963 119.600 -0.440 0.000 2.086 182 M HA -0.159 4.303 4.480 -0.030 0.000 0.261 182 M C 2.363 178.545 176.300 -0.196 0.000 1.067 182 M CA 1.574 56.535 55.300 -0.566 0.000 1.116 182 M CB -0.388 31.984 32.600 -0.380 0.000 1.348 182 M HN 0.222 nan 8.290 nan 0.000 0.407 183 A N -0.266 122.495 122.820 -0.099 0.000 1.917 183 A HA -0.204 4.098 4.320 -0.030 0.000 0.219 183 A C 2.278 179.838 177.584 -0.040 0.000 1.182 183 A CA 2.361 54.381 52.037 -0.028 0.000 0.633 183 A CB -1.025 17.914 19.000 -0.101 0.000 0.819 183 A HN 0.460 nan 8.150 nan 0.000 0.448 184 S N -0.879 114.782 115.700 -0.064 0.000 2.387 184 S HA -0.166 4.286 4.470 -0.030 0.000 0.230 184 S C 1.858 176.442 174.600 -0.028 0.000 1.035 184 S CA 1.719 59.896 58.200 -0.038 0.000 1.014 184 S CB -0.234 62.950 63.200 -0.027 0.000 0.836 184 S HN 0.645 nan 8.310 nan 0.000 0.466 185 R N -0.370 120.098 120.500 -0.054 0.000 2.334 185 R HA 0.246 4.568 4.340 -0.030 0.000 0.216 185 R C 1.365 177.650 176.300 -0.025 0.000 0.905 185 R CA 0.510 56.588 56.100 -0.037 0.000 1.064 185 R CB 0.290 30.558 30.300 -0.052 0.000 1.046 185 R HN 0.389 nan 8.270 nan 0.000 0.508 186 G N 0.616 109.408 108.800 -0.014 0.000 2.148 186 G HA2 -0.235 3.707 3.960 -0.030 0.000 0.254 186 G HA3 -0.235 3.707 3.960 -0.030 0.000 0.254 186 G C 0.503 175.412 174.900 0.015 0.000 0.981 186 G CA -0.122 44.986 45.100 0.012 0.000 0.670 186 G HN 0.164 nan 8.290 nan 0.000 0.528 187 L N -0.569 120.646 121.223 -0.014 0.000 2.529 187 L HA 0.308 4.630 4.340 -0.030 0.000 0.223 187 L C 2.194 179.100 176.870 0.059 0.000 1.113 187 L CA 0.711 55.537 54.840 -0.023 0.000 0.861 187 L CB -1.040 40.920 42.059 -0.165 0.000 1.012 187 L HN 0.639 nan 8.230 nan 0.000 0.461 188 W N 0.513 121.759 121.300 -0.088 0.000 2.443 188 W HA -0.160 4.492 4.660 -0.013 0.000 0.296 188 W C 1.829 178.359 176.519 0.019 0.000 1.202 188 W CA 0.834 58.158 57.345 -0.034 0.000 1.312 188 W CB 0.147 29.573 29.460 -0.056 0.000 1.120 188 W HN 0.203 nan 8.180 nan 0.000 0.536 189 D N 0.214 120.592 120.400 -0.035 0.000 2.160 189 D HA -0.254 4.368 4.640 -0.030 0.000 0.189 189 D C 2.233 178.396 176.300 -0.229 0.000 1.003 189 D CA 2.420 56.327 54.000 -0.154 0.000 0.846 189 D CB -0.483 40.303 40.800 -0.023 0.000 0.949 189 D HN 0.146 nan 8.370 nan 0.000 0.446 190 S N -0.863 114.760 115.700 -0.127 0.000 2.355 190 S HA -0.179 4.273 4.470 -0.030 0.000 0.222 190 S C 1.998 176.497 174.600 -0.167 0.000 1.031 190 S CA 0.874 59.005 58.200 -0.115 0.000 0.993 190 S CB -0.661 62.517 63.200 -0.037 0.000 0.859 190 S HN 0.289 nan 8.310 nan 0.000 0.453 191 F N 3.978 123.739 119.950 -0.315 0.000 2.087 191 F HA -0.208 4.295 4.527 -0.041 0.000 0.299 191 F C 2.405 177.851 175.800 -0.590 0.000 1.100 191 F CA 2.404 60.176 58.000 -0.379 0.000 1.226 191 F CB -0.648 38.149 39.000 -0.338 0.000 0.983 191 F HN 0.366 nan 8.300 nan 0.000 0.479 192 R N 0.076 119.971 120.500 -1.008 0.000 2.189 192 R HA -0.134 4.188 4.340 -0.030 0.000 0.223 192 R C 1.612 177.544 176.300 -0.613 0.000 1.092 192 R CA 1.797 57.218 56.100 -1.132 0.000 0.989 192 R CB -0.780 28.636 30.300 -1.472 0.000 0.876 192 R HN 0.431 nan 8.270 nan 0.000 0.457 193 Q N 0.697 120.223 119.800 -0.457 0.000 2.282 193 Q HA 0.091 4.413 4.340 -0.030 0.000 0.206 193 Q C 0.624 176.486 176.000 -0.230 0.000 0.878 193 Q CA 0.612 56.251 55.803 -0.274 0.000 0.944 193 Q CB 1.214 29.834 28.738 -0.198 0.000 1.100 193 Q HN 0.506 nan 8.270 nan 0.000 0.509 194 S N -1.018 114.509 115.700 -0.288 0.000 2.593 194 S HA 0.142 4.594 4.470 -0.030 0.000 0.236 194 S C 0.071 174.553 174.600 -0.196 0.000 0.991 194 S CA -0.511 57.568 58.200 -0.201 0.000 0.963 194 S CB 0.291 63.396 63.200 -0.159 0.000 0.865 194 S HN 0.198 nan 8.310 nan 0.000 0.488 195 E N 2.536 122.596 120.200 -0.234 0.000 2.223 195 E HA 0.259 4.591 4.350 -0.030 0.000 0.282 195 E C 0.142 176.694 176.600 -0.081 0.000 1.046 195 E CA -0.515 55.791 56.400 -0.157 0.000 0.857 195 E CB 0.596 30.199 29.700 -0.161 0.000 1.055 195 E HN 0.632 nan 8.360 nan 0.000 0.409 196 R N 2.225 122.691 120.500 -0.057 0.000 2.856 196 R HA 0.616 4.938 4.340 -0.030 0.000 0.258 196 R C 0.155 176.438 176.300 -0.029 0.000 1.066 196 R CA -0.701 55.374 56.100 -0.041 0.000 1.045 196 R CB 0.789 31.061 30.300 -0.047 0.000 1.178 196 R HN 0.393 nan 8.270 nan 0.000 0.499 197 G N 1.000 109.777 108.800 -0.039 0.000 2.491 197 G HA2 0.105 4.047 3.960 -0.030 0.000 0.238 197 G HA3 0.105 4.047 3.960 -0.030 0.000 0.238 197 G C -0.177 174.669 174.900 -0.090 0.000 1.277 197 G CA -0.519 44.541 45.100 -0.066 0.000 0.851 197 G HN 0.745 nan 8.290 nan 0.000 0.573 198 E N 0.000 120.119 120.200 -0.134 0.000 2.725 198 E HA 0.000 4.332 4.350 -0.030 0.000 0.291 198 E CA 0.000 56.311 56.400 -0.148 0.000 0.976 198 E CB 0.000 29.584 29.700 -0.194 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440