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 1znp_1_E DATA FIRST_RESID 6 DATA SEQUENCE SAQAIIRELG LEPHPEGGFY HQTFRDKAGG ERGHSTAIYY LLEKGVRSHW DATA SEQUENCE HRVTDAVEVW HYYAGAPIAL HLSQDGREVQ TFTLGPAILE GERPQVIVPA DATA SEQUENCE NCWQSAESLG DFTLVGCTVS PGFAFSSFVX AEPGWSPG 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.168 174.600 -0.721 0.000 1.055 6 S CA 0.000 57.970 58.200 -0.384 0.000 1.107 6 S CB 0.000 63.084 63.200 -0.194 0.000 0.593 7 A N 0.820 123.191 122.820 -0.747 0.000 1.877 7 A HA -0.064 4.257 4.320 0.000 0.000 0.216 7 A C 2.041 179.347 177.584 -0.463 0.000 1.186 7 A CA 2.345 53.979 52.037 -0.673 0.000 0.620 7 A CB -1.460 17.317 19.000 -0.371 0.000 0.822 7 A HN 0.803 nan 8.150 nan 0.000 0.443 8 Q N -0.086 119.507 119.800 -0.345 0.000 2.061 8 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 8 Q C 2.351 178.195 176.000 -0.261 0.000 0.984 8 Q CA 2.005 57.637 55.803 -0.286 0.000 0.846 8 Q CB -0.767 27.853 28.738 -0.198 0.000 0.902 8 Q HN 0.648 nan 8.270 nan 0.000 0.421 9 A N 0.386 123.060 122.820 -0.245 0.000 1.917 9 A HA -0.218 4.102 4.320 0.000 0.000 0.219 9 A C 2.139 179.588 177.584 -0.225 0.000 1.182 9 A CA 1.658 53.572 52.037 -0.206 0.000 0.633 9 A CB -0.848 18.041 19.000 -0.185 0.000 0.819 9 A HN 0.379 nan 8.150 nan 0.000 0.448 10 I N -0.364 120.032 120.570 -0.290 0.000 2.226 10 I HA -0.248 3.922 4.170 0.000 0.000 0.245 10 I C 2.255 178.227 176.117 -0.242 0.000 1.100 10 I CA 1.285 62.422 61.300 -0.271 0.000 1.374 10 I CB -0.334 37.472 38.000 -0.324 0.000 1.057 10 I HN 0.305 nan 8.210 nan 0.000 0.413 11 I N 0.335 120.739 120.570 -0.276 0.000 2.264 11 I HA -0.327 3.843 4.170 0.000 0.000 0.248 11 I C 2.774 178.782 176.117 -0.182 0.000 1.111 11 I CA 1.418 62.570 61.300 -0.247 0.000 1.382 11 I CB -0.445 37.324 38.000 -0.385 0.000 1.060 11 I HN 0.247 nan 8.210 nan 0.000 0.418 12 R N 1.004 121.395 120.500 -0.181 0.000 2.055 12 R HA -0.189 4.151 4.340 0.000 0.000 0.226 12 R C 2.281 178.496 176.300 -0.142 0.000 1.135 12 R CA 1.531 57.545 56.100 -0.143 0.000 0.959 12 R CB -0.109 30.115 30.300 -0.128 0.000 0.854 12 R HN 0.142 nan 8.270 nan 0.000 0.431 13 E N 0.584 120.693 120.200 -0.152 0.000 2.118 13 E HA -0.142 4.208 4.350 0.000 0.000 0.195 13 E C 1.638 178.139 176.600 -0.165 0.000 0.992 13 E CA 1.345 57.658 56.400 -0.145 0.000 0.804 13 E CB -0.030 29.582 29.700 -0.146 0.000 0.741 13 E HN 0.437 nan 8.360 nan 0.000 0.458 14 L N -1.380 119.722 121.223 -0.201 0.000 2.585 14 L HA 0.303 4.643 4.340 0.000 0.000 0.226 14 L C 1.081 177.809 176.870 -0.238 0.000 1.113 14 L CA 0.160 54.862 54.840 -0.229 0.000 0.876 14 L CB 0.162 42.024 42.059 -0.328 0.000 1.072 14 L HN 0.327 nan 8.230 nan 0.000 0.468 15 G N 1.575 110.246 108.800 -0.214 0.000 2.298 15 G HA2 -0.247 3.713 3.960 0.000 0.000 0.287 15 G HA3 -0.247 3.713 3.960 0.000 0.000 0.287 15 G C -0.310 174.449 174.900 -0.234 0.000 1.075 15 G CA -0.293 44.661 45.100 -0.243 0.000 0.960 15 G HN 0.056 nan 8.290 nan 0.000 0.502 16 L N 0.083 121.252 121.223 -0.089 0.000 2.395 16 L HA 0.602 4.942 4.340 0.000 0.000 0.269 16 L C 0.753 177.706 176.870 0.139 0.000 1.133 16 L CA 0.043 54.914 54.840 0.052 0.000 0.812 16 L CB 0.998 43.148 42.059 0.153 0.000 1.125 16 L HN 0.464 nan 8.230 nan 0.000 0.452 17 E N 3.061 123.335 120.200 0.123 0.000 2.299 17 E HA 0.448 4.798 4.350 0.000 0.000 0.265 17 E C -2.450 174.247 176.600 0.163 0.000 0.911 17 E CA -2.141 54.342 56.400 0.137 0.000 0.789 17 E CB 1.380 31.081 29.700 0.000 0.000 1.246 17 E HN 0.337 nan 8.360 nan 0.000 0.427 18 P HA -0.110 nan 4.420 nan 0.000 0.264 18 P C -0.981 176.394 177.300 0.126 0.000 1.183 18 P CA 0.606 63.559 63.100 -0.245 0.000 0.763 18 P CB 0.316 31.863 31.700 -0.254 0.000 0.807 19 H N 5.220 124.328 119.070 0.063 0.000 2.458 19 H HA 0.231 4.787 4.556 0.000 0.000 0.330 19 H C -1.711 173.609 175.328 -0.013 0.000 1.111 19 H CA -2.251 53.821 56.048 0.040 0.000 1.245 19 H CB 1.409 31.128 29.762 -0.071 0.000 1.456 19 H HN 0.222 nan 8.280 nan 0.000 0.488 20 P HA -0.200 nan 4.420 nan 0.000 0.217 20 P C 0.930 178.419 177.300 0.316 0.000 1.148 20 P CA 1.664 64.779 63.100 0.025 0.000 0.834 20 P CB 0.157 31.790 31.700 -0.111 0.000 0.783 21 E N -0.890 119.607 120.200 0.495 0.000 2.478 21 E HA 0.227 4.577 4.350 0.000 0.000 0.194 21 E C 0.754 177.477 176.600 0.206 0.000 1.045 21 E CA 0.431 57.086 56.400 0.425 0.000 0.868 21 E CB -0.235 29.557 29.700 0.153 0.000 0.885 21 E HN 0.122 nan 8.360 nan 0.000 0.505 22 G N -0.368 108.550 108.800 0.197 0.000 2.440 22 G HA2 0.296 4.256 3.960 0.000 0.000 0.684 22 G HA3 0.296 4.256 3.960 0.000 0.000 0.684 22 G C 0.254 175.248 174.900 0.156 0.000 1.309 22 G CA -0.493 44.651 45.100 0.073 0.000 0.931 22 G HN 0.883 nan 8.290 nan 0.000 0.612 23 G N -1.325 107.502 108.800 0.044 0.000 2.750 23 G HA2 0.331 4.291 3.960 0.000 0.000 0.228 23 G HA3 0.331 4.291 3.960 0.000 0.000 0.228 23 G C -0.436 174.456 174.900 -0.012 0.000 1.367 23 G CA 0.320 45.457 45.100 0.061 0.000 0.871 23 G HN 1.784 nan 8.290 nan 0.000 0.560 24 F N 0.024 120.016 119.950 0.070 0.000 2.563 24 F HA 0.838 5.365 4.527 0.000 0.000 0.316 24 F C 0.508 176.536 175.800 0.380 0.000 1.076 24 F CA -0.116 58.017 58.000 0.221 0.000 0.921 24 F CB 2.014 41.066 39.000 0.086 0.000 1.209 24 F HN 0.908 nan 8.300 nan 0.000 0.462 25 Y N -0.489 120.044 120.300 0.389 0.000 2.900 25 Y HA 0.780 5.331 4.550 0.000 0.000 0.318 25 Y C -1.944 174.182 175.900 0.376 0.000 1.457 25 Y CA -1.273 57.060 58.100 0.389 0.000 1.082 25 Y CB 1.907 40.617 38.460 0.416 0.000 1.419 25 Y HN 0.656 nan 8.280 nan 0.000 0.459 26 H N 0.782 119.800 119.070 -0.086 0.000 3.184 26 H HA 0.200 4.756 4.556 0.000 0.000 0.317 26 H C -1.731 173.620 175.328 0.038 0.000 1.065 26 H CA -0.690 55.224 56.048 -0.224 0.000 1.462 26 H CB 1.514 31.276 29.762 -0.001 0.000 2.037 26 H HN 0.887 nan 8.280 nan 0.000 0.431 27 Q N 3.427 123.029 119.800 -0.330 0.000 2.289 27 Q HA 0.156 4.496 4.340 0.000 0.000 0.273 27 Q C -0.161 175.578 176.000 -0.436 0.000 1.029 27 Q CA 0.858 56.544 55.803 -0.195 0.000 0.896 27 Q CB 0.755 29.462 28.738 -0.052 0.000 1.182 27 Q HN 0.815 nan 8.270 nan 0.000 0.385 28 T N 4.498 118.933 114.554 -0.198 0.000 3.014 28 T HA 0.184 4.535 4.350 0.000 0.000 0.250 28 T C -0.940 173.808 174.700 0.079 0.000 1.060 28 T CA 0.123 62.156 62.100 -0.111 0.000 1.040 28 T CB 0.189 68.979 68.868 -0.129 0.000 0.971 28 T HN 0.530 nan 8.240 nan 0.000 0.497 29 F N 1.068 120.948 119.950 -0.117 0.000 2.688 29 F HA 0.585 5.112 4.527 0.000 0.000 0.308 29 F C -1.643 174.134 175.800 -0.039 0.000 1.117 29 F CA -1.317 56.641 58.000 -0.069 0.000 0.976 29 F CB 1.395 40.354 39.000 -0.069 0.000 1.291 29 F HN -0.297 nan 8.300 nan 0.000 0.439 30 R N 4.087 123.984 120.500 -1.005 0.000 2.510 30 R HA 0.238 4.578 4.340 0.000 0.000 0.294 30 R C -1.713 173.868 176.300 -1.199 0.000 1.056 30 R CA -0.660 54.965 56.100 -0.792 0.000 0.918 30 R CB 1.105 31.196 30.300 -0.347 0.000 1.187 30 R HN 0.719 nan 8.270 nan 0.000 0.437 31 D N 3.288 123.068 120.400 -1.033 0.000 2.450 31 D HA -0.014 4.626 4.640 0.000 0.000 0.247 31 D C 0.464 176.608 176.300 -0.260 0.000 1.162 31 D CA 0.227 53.928 54.000 -0.499 0.000 0.879 31 D CB 1.208 42.021 40.800 0.022 0.000 1.163 31 D HN 0.393 nan 8.370 nan 0.000 0.472 32 K N 2.175 122.490 120.400 -0.142 0.000 2.365 32 K HA 0.051 4.372 4.320 0.000 0.000 0.199 32 K C 0.546 177.092 176.600 -0.090 0.000 1.045 32 K CA 0.208 56.437 56.287 -0.097 0.000 0.962 32 K CB -0.249 32.229 32.500 -0.037 0.000 0.759 32 K HN 0.384 nan 8.250 nan 0.000 0.469 33 A N 0.054 122.828 122.820 -0.077 0.000 2.295 33 A HA 0.601 4.921 4.320 0.000 0.000 0.318 33 A C 0.658 177.958 177.584 -0.474 0.000 1.134 33 A CA 0.118 52.068 52.037 -0.145 0.000 0.827 33 A CB 0.689 19.701 19.000 0.020 0.000 1.136 33 A HN 0.348 nan 8.150 nan 0.000 0.493 34 G N 0.108 108.507 108.800 -0.668 0.000 2.270 34 G HA2 0.442 4.402 3.960 0.000 0.000 0.224 34 G HA3 0.442 4.402 3.960 0.000 0.000 0.224 34 G C 1.372 176.055 174.900 -0.362 0.000 1.079 34 G CA 0.511 45.045 45.100 -0.944 0.000 0.807 34 G HN 3.081 nan 8.290 nan 0.000 0.492 35 G N -0.596 108.072 108.800 -0.220 0.000 2.660 35 G HA2 0.180 4.140 3.960 0.000 0.000 0.215 35 G HA3 0.180 4.140 3.960 0.000 0.000 0.215 35 G C 0.420 175.250 174.900 -0.116 0.000 1.345 35 G CA 0.712 45.736 45.100 -0.128 0.000 0.877 35 G HN 1.379 nan 8.290 nan 0.000 0.549 36 E N 0.232 120.382 120.200 -0.083 0.000 2.170 36 E HA -0.005 4.345 4.350 0.000 0.000 0.191 36 E C 2.651 179.204 176.600 -0.077 0.000 0.981 36 E CA 1.785 58.141 56.400 -0.074 0.000 0.830 36 E CB -0.238 29.430 29.700 -0.052 0.000 0.775 36 E HN 0.667 nan 8.360 nan 0.000 0.470 37 R N -0.490 119.966 120.500 -0.073 0.000 2.189 37 R HA 0.163 4.503 4.340 0.000 0.000 0.218 37 R C 0.848 177.099 176.300 -0.081 0.000 1.074 37 R CA 0.788 56.847 56.100 -0.068 0.000 0.991 37 R CB -0.527 29.736 30.300 -0.062 0.000 0.883 37 R HN 0.092 nan 8.270 nan 0.000 0.457 38 G N 0.231 108.966 108.800 -0.108 0.000 2.699 38 G HA2 -0.255 3.705 3.960 0.000 0.000 0.686 38 G HA3 -0.255 3.705 3.960 0.000 0.000 0.686 38 G C -0.413 174.450 174.900 -0.061 0.000 1.301 38 G CA 0.026 45.046 45.100 -0.133 0.000 0.816 38 G HN 0.469 nan 8.290 nan 0.000 0.595 39 H N 0.329 119.392 119.070 -0.012 0.000 2.428 39 H HA 0.313 4.869 4.556 0.000 0.000 0.296 39 H C 1.810 177.161 175.328 0.039 0.000 1.062 39 H CA 1.734 57.794 56.048 0.021 0.000 1.350 39 H CB 0.222 30.012 29.762 0.047 0.000 1.403 39 H HN 1.049 nan 8.280 nan 0.000 0.533 40 S N -0.778 115.021 115.700 0.164 0.000 2.636 40 S HA 0.375 4.846 4.470 0.000 0.000 0.266 40 S C -0.936 173.718 174.600 0.090 0.000 1.147 40 S CA -0.538 57.748 58.200 0.143 0.000 0.815 40 S CB 2.203 65.523 63.200 0.200 0.000 1.119 40 S HN 0.173 nan 8.310 nan 0.000 0.470 41 T N -0.974 113.648 114.554 0.113 0.000 2.916 41 T HA 0.890 5.240 4.350 0.000 0.000 0.305 41 T C -0.395 174.381 174.700 0.127 0.000 1.119 41 T CA -0.492 61.658 62.100 0.082 0.000 1.008 41 T CB 1.321 70.211 68.868 0.037 0.000 1.129 41 T HN 1.672 nan 8.240 nan 0.000 0.480 42 A N 1.834 124.740 122.820 0.144 0.000 2.356 42 A HA 0.950 5.270 4.320 0.000 0.000 0.323 42 A C -0.872 176.687 177.584 -0.041 0.000 1.119 42 A CA -0.969 51.090 52.037 0.037 0.000 0.790 42 A CB 0.873 19.895 19.000 0.037 0.000 1.273 42 A HN 0.961 nan 8.150 nan 0.000 0.452 43 I N 0.221 120.728 120.570 -0.105 0.000 2.787 43 I HA 0.253 4.423 4.170 0.000 0.000 0.294 43 I C -1.741 174.372 176.117 -0.007 0.000 1.365 43 I CA -0.293 60.984 61.300 -0.039 0.000 1.029 43 I CB 2.247 40.236 38.000 -0.018 0.000 1.313 43 I HN 0.753 nan 8.210 nan 0.000 0.431 44 Y N 5.206 125.625 120.300 0.197 0.000 2.326 44 Y HA 0.423 4.973 4.550 0.000 0.000 0.337 44 Y C -0.824 175.267 175.900 0.318 0.000 1.023 44 Y CA -0.256 57.999 58.100 0.258 0.000 1.143 44 Y CB 1.343 39.947 38.460 0.239 0.000 1.183 44 Y HN 0.389 nan 8.280 nan 0.000 0.485 45 Y N 4.754 125.201 120.300 0.245 0.000 2.442 45 Y HA 0.642 5.193 4.550 0.000 0.000 0.344 45 Y C -1.861 174.149 175.900 0.183 0.000 0.976 45 Y CA -1.773 56.416 58.100 0.148 0.000 1.040 45 Y CB 1.400 39.791 38.460 -0.115 0.000 1.228 45 Y HN 0.585 nan 8.280 nan 0.000 0.451 46 L N 7.141 128.190 121.223 -0.290 0.000 2.436 46 L HA 0.628 4.968 4.340 0.000 0.000 0.268 46 L C -2.019 174.654 176.870 -0.329 0.000 0.974 46 L CA -0.767 53.961 54.840 -0.187 0.000 0.826 46 L CB 1.616 43.681 42.059 0.010 0.000 1.291 46 L HN 0.703 nan 8.230 nan 0.000 0.406 47 L N 4.504 125.626 121.223 -0.168 0.000 2.325 47 L HA 0.484 4.824 4.340 0.000 0.000 0.281 47 L C -0.142 176.779 176.870 0.085 0.000 1.004 47 L CA -0.468 54.338 54.840 -0.057 0.000 0.823 47 L CB 1.980 44.032 42.059 -0.011 0.000 1.236 47 L HN 0.645 nan 8.230 nan 0.000 0.415 48 E N 2.220 122.490 120.200 0.117 0.000 2.351 48 E HA 0.174 4.524 4.350 0.000 0.000 0.255 48 E C -0.395 176.272 176.600 0.113 0.000 1.188 48 E CA -0.796 55.680 56.400 0.127 0.000 0.940 48 E CB 1.045 30.810 29.700 0.108 0.000 1.094 48 E HN 0.325 nan 8.360 nan 0.000 0.474 49 K N 0.028 120.494 120.400 0.109 0.000 2.489 49 K HA -0.044 4.276 4.320 0.000 0.000 0.278 49 K C 0.771 177.413 176.600 0.070 0.000 1.000 49 K CA 1.044 57.380 56.287 0.082 0.000 1.012 49 K CB 0.008 32.553 32.500 0.076 0.000 0.903 49 K HN 0.692 nan 8.250 nan 0.000 0.485 50 G N 1.957 110.792 108.800 0.058 0.000 2.228 50 G HA2 -0.287 3.673 3.960 0.000 0.000 0.270 50 G HA3 -0.287 3.673 3.960 0.000 0.000 0.270 50 G C -0.025 174.906 174.900 0.053 0.000 0.976 50 G CA 0.438 45.569 45.100 0.052 0.000 0.636 50 G HN 0.615 nan 8.290 nan 0.000 0.542 51 V N 1.584 121.535 119.914 0.061 0.000 2.383 51 V HA 0.740 4.860 4.120 0.000 0.000 0.275 51 V C 0.207 176.327 176.094 0.043 0.000 1.036 51 V CA -0.947 61.384 62.300 0.052 0.000 0.889 51 V CB 0.739 32.603 31.823 0.070 0.000 0.985 51 V HN 0.443 nan 8.190 nan 0.000 0.459 52 R N 4.858 125.369 120.500 0.017 0.000 2.229 52 R HA 0.502 4.842 4.340 0.000 0.000 0.332 52 R C 0.250 176.528 176.300 -0.038 0.000 0.989 52 R CA -0.262 55.841 56.100 0.006 0.000 0.842 52 R CB 0.632 30.924 30.300 -0.014 0.000 1.119 52 R HN 0.778 nan 8.270 nan 0.000 0.456 53 S N 1.823 117.539 115.700 0.027 0.000 2.558 53 S HA 0.025 4.495 4.470 0.000 0.000 0.288 53 S C -0.061 174.556 174.600 0.027 0.000 1.318 53 S CA -0.564 57.657 58.200 0.034 0.000 1.056 53 S CB -0.074 63.270 63.200 0.240 0.000 0.853 53 S HN 0.685 nan 8.310 nan 0.000 0.505 54 H N 0.423 119.614 119.070 0.202 0.000 2.948 54 H HA 0.074 4.630 4.556 0.000 0.000 0.351 54 H C -0.361 175.210 175.328 0.405 0.000 1.079 54 H CA 0.149 56.352 56.048 0.257 0.000 1.407 54 H CB 0.319 30.250 29.762 0.283 0.000 1.373 54 H HN 0.673 nan 8.280 nan 0.000 0.605 55 W N 4.155 125.756 121.300 0.502 0.000 2.251 55 W HA 0.057 4.717 4.660 0.000 0.000 0.327 55 W C 0.622 177.527 176.519 0.643 0.000 1.361 55 W CA 0.571 58.220 57.345 0.508 0.000 1.234 55 W CB 0.226 29.892 29.460 0.343 0.000 1.212 55 W HN 0.646 nan 8.180 nan 0.000 0.557 56 H N 1.101 120.638 119.070 0.777 0.000 2.948 56 H HA 0.666 5.222 4.556 0.000 0.000 0.315 56 H C -1.201 174.173 175.328 0.076 0.000 1.360 56 H CA -1.617 54.621 56.048 0.316 0.000 1.125 56 H CB 1.390 31.158 29.762 0.010 0.000 1.844 56 H HN 0.599 nan 8.280 nan 0.000 0.529 57 R N 0.779 121.042 120.500 -0.395 0.000 2.535 57 R HA 0.500 4.840 4.340 0.000 0.000 0.274 57 R C -1.913 174.243 176.300 -0.240 0.000 1.090 57 R CA -0.930 54.908 56.100 -0.437 0.000 0.930 57 R CB 1.735 31.532 30.300 -0.838 0.000 1.223 57 R HN 0.237 nan 8.270 nan 0.000 0.441 58 V N 3.584 123.475 119.914 -0.039 0.000 2.405 58 V HA 0.040 4.160 4.120 0.000 0.000 0.264 58 V C 1.726 177.768 176.094 -0.086 0.000 1.048 58 V CA 0.522 62.844 62.300 0.037 0.000 0.966 58 V CB 0.996 32.912 31.823 0.154 0.000 1.015 58 V HN 1.055 nan 8.190 nan 0.000 0.477 59 T N 0.353 114.829 114.554 -0.129 0.000 2.951 59 T HA -0.102 4.248 4.350 0.000 0.000 0.268 59 T C 0.843 175.485 174.700 -0.096 0.000 1.073 59 T CA 1.191 63.205 62.100 -0.143 0.000 1.134 59 T CB -0.100 68.679 68.868 -0.148 0.000 0.884 59 T HN 0.743 nan 8.240 nan 0.000 0.479 60 D N 0.544 120.898 120.400 -0.077 0.000 2.599 60 D HA 0.523 5.164 4.640 0.000 0.000 0.249 60 D C -0.055 176.225 176.300 -0.034 0.000 1.313 60 D CA -0.457 53.510 54.000 -0.055 0.000 0.815 60 D CB 0.071 40.836 40.800 -0.058 0.000 1.077 60 D HN 0.587 nan 8.370 nan 0.000 0.492 61 A N -0.229 122.578 122.820 -0.022 0.000 2.572 61 A HA 0.618 4.938 4.320 0.000 0.000 0.295 61 A C -1.108 176.493 177.584 0.028 0.000 1.072 61 A CA -0.744 51.297 52.037 0.007 0.000 0.691 61 A CB 1.895 20.904 19.000 0.014 0.000 1.291 61 A HN 0.008 nan 8.150 nan 0.000 0.404 62 V N 1.676 121.612 119.914 0.037 0.000 2.432 62 V HA 0.383 4.503 4.120 0.000 0.000 0.275 62 V C 0.332 176.468 176.094 0.070 0.000 1.043 62 V CA -0.158 62.170 62.300 0.046 0.000 0.925 62 V CB 1.069 32.912 31.823 0.033 0.000 0.985 62 V HN 0.907 nan 8.190 nan 0.000 0.466 63 E N 4.383 124.640 120.200 0.095 0.000 2.151 63 E HA 0.579 4.929 4.350 0.000 0.000 0.275 63 E C -1.473 175.210 176.600 0.138 0.000 0.936 63 E CA -0.549 55.914 56.400 0.105 0.000 0.777 63 E CB 1.878 31.657 29.700 0.131 0.000 1.108 63 E HN 0.483 nan 8.360 nan 0.000 0.401 64 V N 4.715 124.681 119.914 0.087 0.000 2.435 64 V HA 0.349 4.469 4.120 0.000 0.000 0.290 64 V C -0.789 175.290 176.094 -0.025 0.000 1.030 64 V CA -0.733 61.593 62.300 0.043 0.000 0.881 64 V CB 0.798 32.611 31.823 -0.016 0.000 0.983 64 V HN 0.678 nan 8.190 nan 0.000 0.445 65 W N 2.816 123.946 121.300 -0.284 0.000 2.469 65 W HA 0.652 5.312 4.660 0.000 0.000 0.320 65 W C -0.185 176.085 176.519 -0.415 0.000 1.086 65 W CA -0.231 56.992 57.345 -0.203 0.000 1.211 65 W CB 0.904 30.300 29.460 -0.106 0.000 1.298 65 W HN 0.568 nan 8.180 nan 0.000 0.525 66 H N 1.681 120.757 119.070 0.011 0.000 2.823 66 H HA 0.163 4.719 4.556 0.000 0.000 0.332 66 H C -1.094 174.071 175.328 -0.272 0.000 0.980 66 H CA -1.144 54.847 56.048 -0.096 0.000 1.286 66 H CB 0.559 30.230 29.762 -0.150 0.000 1.541 66 H HN 0.394 nan 8.280 nan 0.000 0.521 67 Y N 3.191 123.481 120.300 -0.017 0.000 2.526 67 Y HA -0.007 4.543 4.550 0.000 0.000 0.330 67 Y C -0.488 175.475 175.900 0.105 0.000 1.156 67 Y CA 0.480 58.584 58.100 0.008 0.000 1.419 67 Y CB 0.286 38.787 38.460 0.068 0.000 1.250 67 Y HN 0.652 nan 8.280 nan 0.000 0.540 68 Y N 3.489 123.429 120.300 -0.600 0.000 2.678 68 Y HA 0.617 5.167 4.550 0.000 0.000 0.274 68 Y C 0.646 176.132 175.900 -0.690 0.000 1.114 68 Y CA 0.019 57.874 58.100 -0.407 0.000 1.274 68 Y CB -0.221 38.186 38.460 -0.088 0.000 1.438 68 Y HN 0.628 nan 8.280 nan 0.000 0.493 69 A N -1.045 121.404 122.820 -0.617 0.000 2.599 69 A HA 0.684 5.005 4.320 0.000 0.000 0.290 69 A C 0.130 177.589 177.584 -0.209 0.000 1.101 69 A CA -0.211 51.641 52.037 -0.308 0.000 0.674 69 A CB 0.724 19.751 19.000 0.044 0.000 1.277 69 A HN 0.903 nan 8.150 nan 0.000 0.419 70 G N -1.100 107.629 108.800 -0.118 0.000 2.698 70 G HA2 0.471 4.431 3.960 0.000 0.000 0.225 70 G HA3 0.471 4.431 3.960 0.000 0.000 0.225 70 G C 0.488 175.322 174.900 -0.111 0.000 1.345 70 G CA 0.140 44.942 45.100 -0.495 0.000 0.871 70 G HN 2.478 nan 8.290 nan 0.000 0.540 71 A N 1.315 123.991 122.820 -0.239 0.000 2.409 71 A HA 0.702 5.022 4.320 0.000 0.000 0.246 71 A C -0.907 176.716 177.584 0.066 0.000 1.099 71 A CA 0.309 52.305 52.037 -0.069 0.000 0.789 71 A CB -0.193 18.743 19.000 -0.105 0.000 1.053 71 A HN 0.890 nan 8.150 nan 0.000 0.503 72 P HA 0.389 nan 4.420 nan 0.000 0.275 72 P C -0.690 176.638 177.300 0.045 0.000 1.266 72 P CA -0.070 63.045 63.100 0.025 0.000 0.793 72 P CB 0.758 32.410 31.700 -0.081 0.000 1.074 73 I N -0.319 120.281 120.570 0.051 0.000 2.603 73 I HA 0.420 4.590 4.170 0.000 0.000 0.300 73 I C -0.026 176.047 176.117 -0.074 0.000 1.017 73 I CA -1.143 60.168 61.300 0.018 0.000 1.098 73 I CB 1.978 40.023 38.000 0.077 0.000 1.279 73 I HN 0.295 nan 8.210 nan 0.000 0.437 74 A N 6.809 129.550 122.820 -0.132 0.000 2.444 74 A HA 0.476 4.797 4.320 0.000 0.000 0.332 74 A C -0.865 176.423 177.584 -0.493 0.000 1.430 74 A CA -0.366 51.507 52.037 -0.272 0.000 0.975 74 A CB 0.157 19.014 19.000 -0.240 0.000 1.147 74 A HN 0.503 nan 8.150 nan 0.000 0.524 75 L N 3.535 124.508 121.223 -0.417 0.000 2.278 75 L HA 0.407 4.747 4.340 0.000 0.000 0.287 75 L C -0.448 176.201 176.870 -0.369 0.000 1.072 75 L CA -0.001 54.568 54.840 -0.451 0.000 0.819 75 L CB -0.024 41.753 42.059 -0.470 0.000 1.176 75 L HN 0.674 nan 8.230 nan 0.000 0.435 76 H N 5.567 124.564 119.070 -0.121 0.000 2.552 76 H HA 0.609 5.165 4.556 0.000 0.000 0.311 76 H C -0.735 174.692 175.328 0.164 0.000 1.071 76 H CA -0.438 55.611 56.048 0.003 0.000 1.307 76 H CB 0.825 30.538 29.762 -0.082 0.000 1.416 76 H HN 0.498 nan 8.280 nan 0.000 0.464 77 L N 1.822 123.282 121.223 0.395 0.000 2.354 77 L HA 0.616 4.956 4.340 0.000 0.000 0.269 77 L C -0.193 176.927 176.870 0.416 0.000 1.005 77 L CA -0.789 54.310 54.840 0.432 0.000 0.819 77 L CB 2.161 44.436 42.059 0.360 0.000 1.311 77 L HN 0.517 nan 8.230 nan 0.000 0.423 78 S N 0.404 116.358 115.700 0.422 0.000 2.706 78 S HA 0.175 4.645 4.470 0.000 0.000 0.270 78 S C 0.027 174.822 174.600 0.324 0.000 1.163 78 S CA -0.458 57.921 58.200 0.298 0.000 1.042 78 S CB 1.653 64.956 63.200 0.171 0.000 1.079 78 S HN 0.696 nan 8.310 nan 0.000 0.474 79 Q N 3.079 123.008 119.800 0.216 0.000 2.123 79 Q HA 0.063 4.403 4.340 0.000 0.000 0.199 79 Q C 0.665 176.777 176.000 0.186 0.000 0.966 79 Q CA 2.196 58.099 55.803 0.167 0.000 0.845 79 Q CB 0.083 28.886 28.738 0.109 0.000 0.907 79 Q HN 0.769 nan 8.270 nan 0.000 0.439 80 D N -2.107 118.403 120.400 0.183 0.000 2.389 80 D HA 0.243 4.883 4.640 0.000 0.000 0.206 80 D C 0.557 176.996 176.300 0.233 0.000 1.055 80 D CA 0.869 54.972 54.000 0.173 0.000 0.856 80 D CB 0.709 41.566 40.800 0.095 0.000 0.957 80 D HN 0.372 nan 8.370 nan 0.000 0.509 81 G N 0.909 109.855 108.800 0.243 0.000 2.159 81 G HA2 -0.369 3.591 3.960 0.000 0.000 0.256 81 G HA3 -0.369 3.591 3.960 0.000 0.000 0.256 81 G C 1.168 175.990 174.900 -0.131 0.000 0.977 81 G CA 0.578 45.740 45.100 0.104 0.000 0.652 81 G HN 0.364 nan 8.290 nan 0.000 0.531 82 R N -0.218 120.237 120.500 -0.075 0.000 2.225 82 R HA 0.313 4.654 4.340 0.000 0.000 0.194 82 R C 0.115 176.335 176.300 -0.133 0.000 0.949 82 R CA 0.894 56.919 56.100 -0.125 0.000 1.088 82 R CB 0.343 30.610 30.300 -0.056 0.000 1.106 82 R HN 0.397 nan 8.270 nan 0.000 0.566 83 E N -0.041 120.115 120.200 -0.073 0.000 2.195 83 E HA 0.292 4.642 4.350 0.000 0.000 0.271 83 E C -1.744 174.839 176.600 -0.029 0.000 0.923 83 E CA -0.577 55.790 56.400 -0.055 0.000 0.790 83 E CB 2.945 32.633 29.700 -0.020 0.000 1.155 83 E HN -0.063 nan 8.360 nan 0.000 0.402 84 V N 2.595 122.498 119.914 -0.018 0.000 2.540 84 V HA 0.399 4.519 4.120 0.000 0.000 0.302 84 V C -1.373 174.747 176.094 0.043 0.000 1.035 84 V CA -0.361 61.977 62.300 0.063 0.000 0.873 84 V CB 1.477 33.365 31.823 0.109 0.000 0.992 84 V HN 0.626 nan 8.190 nan 0.000 0.428 85 Q N 3.715 123.540 119.800 0.041 0.000 2.337 85 Q HA 0.573 4.913 4.340 0.000 0.000 0.266 85 Q C -0.936 174.935 176.000 -0.215 0.000 1.023 85 Q CA -0.611 55.106 55.803 -0.143 0.000 0.829 85 Q CB 2.455 31.058 28.738 -0.225 0.000 1.306 85 Q HN 0.766 nan 8.270 nan 0.000 0.449 86 T N 2.329 116.677 114.554 -0.342 0.000 2.823 86 T HA 0.609 4.959 4.350 0.000 0.000 0.279 86 T C -0.988 173.384 174.700 -0.547 0.000 0.998 86 T CA -0.344 61.565 62.100 -0.318 0.000 0.994 86 T CB 0.411 69.191 68.868 -0.146 0.000 0.960 86 T HN 0.247 nan 8.240 nan 0.000 0.448 87 F N 0.760 120.611 119.950 -0.165 0.000 2.561 87 F HA 0.536 5.063 4.527 0.000 0.000 0.321 87 F C 0.774 176.465 175.800 -0.183 0.000 1.065 87 F CA -0.924 56.988 58.000 -0.147 0.000 0.934 87 F CB 1.975 40.888 39.000 -0.145 0.000 1.215 87 F HN 0.298 nan 8.300 nan 0.000 0.471 88 T N 3.292 117.880 114.554 0.057 0.000 2.772 88 T HA 0.368 4.718 4.350 0.000 0.000 0.288 88 T C -0.940 173.746 174.700 -0.022 0.000 0.994 88 T CA -0.359 61.726 62.100 -0.026 0.000 0.951 88 T CB 0.735 69.578 68.868 -0.042 0.000 0.933 88 T HN 0.364 nan 8.240 nan 0.000 0.447 89 L N 4.656 125.857 121.223 -0.037 0.000 2.282 89 L HA 0.701 5.041 4.340 0.000 0.000 0.287 89 L C 0.326 177.176 176.870 -0.033 0.000 1.075 89 L CA 0.577 55.414 54.840 -0.006 0.000 0.839 89 L CB -0.451 41.632 42.059 0.040 0.000 1.219 89 L HN 0.779 nan 8.230 nan 0.000 0.434 90 G N 4.286 112.993 108.800 -0.156 0.000 2.600 90 G HA2 0.443 4.403 3.960 0.000 0.000 0.293 90 G HA3 0.443 4.403 3.960 0.000 0.000 0.293 90 G C -2.858 171.758 174.900 -0.474 0.000 1.408 90 G CA -0.393 44.426 45.100 -0.469 0.000 0.782 90 G HN 0.264 nan 8.290 nan 0.000 0.482 91 P HA 0.173 nan 4.420 nan 0.000 0.257 91 P C 0.902 178.106 177.300 -0.160 0.000 1.241 91 P CA 0.557 63.471 63.100 -0.310 0.000 0.816 91 P CB 0.686 32.212 31.700 -0.290 0.000 1.150 92 A N 0.501 123.221 122.820 -0.166 0.000 3.046 92 A HA 0.096 4.416 4.320 0.000 0.000 0.259 92 A C 1.322 178.866 177.584 -0.066 0.000 1.843 92 A CA -0.179 51.801 52.037 -0.095 0.000 1.451 92 A CB -1.679 17.267 19.000 -0.090 0.000 1.025 92 A HN -0.068 nan 8.150 nan 0.000 0.625 93 I N 0.225 120.764 120.570 -0.051 0.000 2.181 93 I HA -0.292 3.878 4.170 0.000 0.000 0.247 93 I C 1.950 178.054 176.117 -0.022 0.000 1.081 93 I CA 1.634 62.916 61.300 -0.030 0.000 1.340 93 I CB -0.250 37.742 38.000 -0.015 0.000 1.036 93 I HN 0.573 nan 8.210 nan 0.000 0.417 94 L N -0.282 120.929 121.223 -0.020 0.000 2.682 94 L HA -0.002 4.339 4.340 0.000 0.000 0.240 94 L C 1.147 178.006 176.870 -0.018 0.000 1.178 94 L CA 0.243 55.074 54.840 -0.015 0.000 0.970 94 L CB -0.288 41.764 42.059 -0.012 0.000 1.179 94 L HN 0.157 nan 8.230 nan 0.000 0.435 95 E N -0.699 119.486 120.200 -0.024 0.000 2.676 95 E HA 0.228 4.578 4.350 0.000 0.000 0.225 95 E C 1.146 177.732 176.600 -0.023 0.000 0.944 95 E CA 0.602 56.987 56.400 -0.025 0.000 1.156 95 E CB 1.157 30.836 29.700 -0.034 0.000 1.117 95 E HN 0.216 nan 8.360 nan 0.000 0.523 96 G N 0.524 109.313 108.800 -0.019 0.000 2.253 96 G HA2 -0.216 3.744 3.960 0.000 0.000 0.209 96 G HA3 -0.216 3.744 3.960 0.000 0.000 0.209 96 G C 0.050 174.945 174.900 -0.009 0.000 0.997 96 G CA -0.149 44.945 45.100 -0.010 0.000 0.640 96 G HN 0.220 nan 8.290 nan 0.000 0.496 97 E N 0.703 120.885 120.200 -0.031 0.000 2.392 97 E HA 0.600 4.950 4.350 0.000 0.000 0.259 97 E C 0.033 176.610 176.600 -0.038 0.000 1.108 97 E CA -0.125 56.248 56.400 -0.045 0.000 0.916 97 E CB 0.613 30.257 29.700 -0.094 0.000 0.989 97 E HN 0.109 nan 8.360 nan 0.000 0.432 98 R N 1.756 122.234 120.500 -0.037 0.000 2.533 98 R HA 0.201 4.542 4.340 0.000 0.000 0.288 98 R C -2.199 174.083 176.300 -0.029 0.000 1.039 98 R CA -1.995 54.087 56.100 -0.031 0.000 0.909 98 R CB 1.542 31.826 30.300 -0.028 0.000 1.195 98 R HN 0.390 nan 8.270 nan 0.000 0.438 99 P HA -0.039 nan 4.420 nan 0.000 0.245 99 P C -0.257 177.085 177.300 0.070 0.000 1.212 99 P CA 0.560 63.706 63.100 0.076 0.000 0.774 99 P CB 0.943 32.718 31.700 0.125 0.000 0.999 100 Q N 0.491 120.286 119.800 -0.008 0.000 2.337 100 Q HA 0.446 4.786 4.340 0.000 0.000 0.260 100 Q C -2.007 173.917 176.000 -0.126 0.000 0.982 100 Q CA -0.598 55.150 55.803 -0.092 0.000 0.734 100 Q CB 2.473 31.168 28.738 -0.071 0.000 1.272 100 Q HN -0.163 nan 8.270 nan 0.000 0.461 101 V N 6.270 126.098 119.914 -0.143 0.000 2.487 101 V HA 0.560 4.680 4.120 0.000 0.000 0.298 101 V C -0.901 175.095 176.094 -0.164 0.000 1.028 101 V CA -0.597 61.568 62.300 -0.225 0.000 0.860 101 V CB 1.495 33.123 31.823 -0.326 0.000 0.991 101 V HN 0.780 nan 8.190 nan 0.000 0.427 102 I N 7.128 127.586 120.570 -0.186 0.000 2.315 102 I HA 0.392 4.562 4.170 0.000 0.000 0.291 102 I C -0.313 175.750 176.117 -0.091 0.000 1.006 102 I CA -0.628 60.617 61.300 -0.093 0.000 1.265 102 I CB 1.675 39.628 38.000 -0.078 0.000 1.387 102 I HN 0.316 nan 8.210 nan 0.000 0.475 103 V N 8.855 128.775 119.914 0.010 0.000 2.350 103 V HA 0.291 4.411 4.120 0.000 0.000 0.276 103 V C -1.846 174.269 176.094 0.035 0.000 1.028 103 V CA -1.628 60.688 62.300 0.027 0.000 0.860 103 V CB 0.955 32.846 31.823 0.114 0.000 0.990 103 V HN 0.599 nan 8.190 nan 0.000 0.453 104 P HA 0.200 nan 4.420 nan 0.000 0.272 104 P C -0.219 177.087 177.300 0.010 0.000 1.230 104 P CA -0.218 62.891 63.100 0.015 0.000 0.788 104 P CB 0.831 32.539 31.700 0.014 0.000 0.949 105 A N 1.811 124.631 122.820 0.000 0.000 2.565 105 A HA -0.025 4.296 4.320 0.000 0.000 0.237 105 A C 1.220 178.775 177.584 -0.048 0.000 1.053 105 A CA 0.713 52.738 52.037 -0.020 0.000 0.755 105 A CB -1.398 17.590 19.000 -0.019 0.000 0.980 105 A HN 0.891 nan 8.150 nan 0.000 0.506 106 N N -0.653 117.991 118.700 -0.094 0.000 2.909 106 N HA -0.206 4.534 4.740 0.000 0.000 0.242 106 N C 0.061 175.445 175.510 -0.210 0.000 0.975 106 N CA 0.784 53.731 53.050 -0.173 0.000 0.921 106 N CB -1.343 37.064 38.487 -0.134 0.000 1.112 106 N HN 0.902 nan 8.380 nan 0.000 0.581 107 C N 1.525 120.759 119.300 -0.110 0.000 2.514 107 C HA 0.402 4.862 4.460 0.000 0.000 0.392 107 C C 0.732 175.709 174.990 -0.021 0.000 1.294 107 C CA -0.694 58.308 59.018 -0.026 0.000 1.957 107 C CB -0.867 26.910 27.740 0.062 0.000 2.541 107 C HN 0.325 nan 8.230 nan 0.000 0.569 108 W N 4.579 125.955 121.300 0.126 0.000 2.158 108 W HA 0.403 5.064 4.660 0.000 0.000 0.339 108 W C 0.531 177.241 176.519 0.318 0.000 1.294 108 W CA 0.239 57.718 57.345 0.223 0.000 1.231 108 W CB 0.474 30.110 29.460 0.293 0.000 1.143 108 W HN 0.681 nan 8.180 nan 0.000 0.571 109 Q N 1.310 121.416 119.800 0.510 0.000 2.418 109 Q HA 0.767 5.107 4.340 0.000 0.000 0.282 109 Q C -1.237 174.791 176.000 0.048 0.000 1.044 109 Q CA -1.305 54.632 55.803 0.225 0.000 0.813 109 Q CB 2.355 31.111 28.738 0.029 0.000 1.428 109 Q HN 0.270 nan 8.270 nan 0.000 0.402 110 S N -0.225 115.373 115.700 -0.170 0.000 2.542 110 S HA 0.851 5.321 4.470 0.000 0.000 0.276 110 S C -1.989 172.543 174.600 -0.114 0.000 1.148 110 S CA 0.154 58.182 58.200 -0.287 0.000 0.886 110 S CB 1.740 64.218 63.200 -1.202 0.000 1.109 110 S HN 1.093 nan 8.310 nan 0.000 0.458 111 A N 2.610 125.439 122.820 0.014 0.000 2.594 111 A HA 0.955 5.275 4.320 0.000 0.000 0.291 111 A C -1.532 176.107 177.584 0.091 0.000 1.105 111 A CA -0.710 51.331 52.037 0.007 0.000 0.694 111 A CB 1.617 20.564 19.000 -0.089 0.000 1.291 111 A HN 0.955 nan 8.150 nan 0.000 0.410 112 E N -0.061 120.177 120.200 0.063 0.000 2.363 112 E HA 0.518 4.868 4.350 0.000 0.000 0.281 112 E C -0.986 175.647 176.600 0.055 0.000 0.953 112 E CA -0.673 55.774 56.400 0.078 0.000 0.778 112 E CB 1.593 31.347 29.700 0.089 0.000 1.220 112 E HN 0.534 nan 8.360 nan 0.000 0.431 113 S N 2.032 117.769 115.700 0.062 0.000 2.528 113 S HA 0.182 4.652 4.470 0.000 0.000 0.277 113 S C 0.801 175.416 174.600 0.025 0.000 1.297 113 S CA -0.572 57.655 58.200 0.045 0.000 1.052 113 S CB 0.216 63.446 63.200 0.050 0.000 0.917 113 S HN 0.583 nan 8.310 nan 0.000 0.492 114 L N 4.465 125.692 121.223 0.006 0.000 2.610 114 L HA 0.259 4.599 4.340 0.000 0.000 0.232 114 L C 1.332 178.196 176.870 -0.008 0.000 1.149 114 L CA 0.156 54.995 54.840 -0.002 0.000 0.872 114 L CB -0.714 41.335 42.059 -0.015 0.000 0.992 114 L HN 0.776 nan 8.230 nan 0.000 0.447 115 G N -1.679 107.111 108.800 -0.018 0.000 3.166 115 G HA2 0.160 4.120 3.960 0.000 0.000 0.267 115 G HA3 0.160 4.120 3.960 0.000 0.000 0.267 115 G C -0.410 174.486 174.900 -0.008 0.000 1.256 115 G CA -0.231 44.850 45.100 -0.031 0.000 0.859 115 G HN -0.143 nan 8.290 nan 0.000 0.590 116 D N -0.764 119.633 120.400 -0.006 0.000 2.178 116 D HA 0.123 4.763 4.640 0.000 0.000 0.202 116 D C 0.493 176.913 176.300 0.200 0.000 0.974 116 D CA 1.653 55.711 54.000 0.097 0.000 0.841 116 D CB -0.060 40.836 40.800 0.158 0.000 0.953 116 D HN 0.290 nan 8.370 nan 0.000 0.478 117 F N -3.045 116.916 119.950 0.019 0.000 2.744 117 F HA 0.556 5.083 4.527 0.000 0.000 0.311 117 F C -1.578 174.241 175.800 0.032 0.000 1.144 117 F CA -1.024 56.982 58.000 0.010 0.000 0.938 117 F CB 1.164 40.151 39.000 -0.021 0.000 1.292 117 F HN -0.421 nan 8.300 nan 0.000 0.444 118 T N 3.751 118.398 114.554 0.155 0.000 3.071 118 T HA 0.421 4.772 4.350 0.000 0.000 0.311 118 T C -1.710 173.103 174.700 0.189 0.000 1.042 118 T CA -0.469 61.676 62.100 0.075 0.000 1.028 118 T CB 1.587 70.508 68.868 0.089 0.000 1.068 118 T HN 0.890 nan 8.240 nan 0.000 0.451 119 L N 5.621 126.951 121.223 0.179 0.000 2.265 119 L HA 0.791 5.132 4.340 0.000 0.000 0.289 119 L C -0.197 176.725 176.870 0.086 0.000 1.033 119 L CA -0.529 54.422 54.840 0.185 0.000 0.814 119 L CB 0.543 42.745 42.059 0.239 0.000 1.203 119 L HN 0.611 nan 8.230 nan 0.000 0.423 120 V N 2.189 122.152 119.914 0.082 0.000 3.181 120 V HA 0.994 5.114 4.120 0.000 0.000 0.314 120 V C -0.121 175.803 176.094 -0.284 0.000 1.173 120 V CA -0.428 61.760 62.300 -0.188 0.000 1.052 120 V CB 1.677 33.558 31.823 0.096 0.000 1.123 120 V HN 0.725 nan 8.190 nan 0.000 0.454 121 G N -1.352 107.074 108.800 -0.622 0.000 2.519 121 G HA2 0.637 4.597 3.960 0.000 0.000 0.307 121 G HA3 0.637 4.597 3.960 0.000 0.000 0.307 121 G C -1.312 173.505 174.900 -0.138 0.000 1.266 121 G CA -0.576 44.346 45.100 -0.296 0.000 0.970 121 G HN 1.081 nan 8.290 nan 0.000 0.481 122 C N 1.178 120.376 119.300 -0.170 0.000 2.481 122 C HA 0.801 5.261 4.460 0.000 0.000 0.324 122 C C 0.165 175.088 174.990 -0.112 0.000 1.170 122 C CA -0.814 58.059 59.018 -0.243 0.000 1.361 122 C CB 0.760 28.149 27.740 -0.585 0.000 1.977 122 C HN 0.977 nan 8.230 nan 0.000 0.459 123 T N 0.404 114.975 114.554 0.028 0.000 2.829 123 T HA 0.853 5.203 4.350 0.000 0.000 0.280 123 T C -0.629 174.106 174.700 0.058 0.000 0.999 123 T CA -0.493 61.642 62.100 0.059 0.000 0.983 123 T CB 1.356 70.301 68.868 0.129 0.000 0.968 123 T HN 0.458 nan 8.240 nan 0.000 0.446 124 V N 1.514 121.468 119.914 0.066 0.000 3.102 124 V HA 0.894 5.014 4.120 0.000 0.000 0.312 124 V C -0.264 175.882 176.094 0.087 0.000 1.135 124 V CA -0.874 61.476 62.300 0.082 0.000 1.022 124 V CB 2.444 34.340 31.823 0.121 0.000 1.056 124 V HN 1.099 nan 8.190 nan 0.000 0.436 125 S N 2.182 117.926 115.700 0.075 0.000 2.511 125 S HA 0.389 4.860 4.470 0.000 0.000 0.283 125 S C -2.947 171.683 174.600 0.051 0.000 1.078 125 S CA -0.694 57.548 58.200 0.070 0.000 0.994 125 S CB 1.744 64.987 63.200 0.071 0.000 1.171 125 S HN 0.686 nan 8.310 nan 0.000 0.444 126 P HA 0.167 nan 4.420 nan 0.000 0.264 126 P C 0.643 177.962 177.300 0.030 0.000 1.179 126 P CA 0.090 63.216 63.100 0.043 0.000 0.763 126 P CB 0.064 31.777 31.700 0.022 0.000 0.806 127 G N 2.423 111.241 108.800 0.030 0.000 2.349 127 G HA2 -0.052 3.908 3.960 0.000 0.000 0.232 127 G HA3 -0.052 3.908 3.960 0.000 0.000 0.232 127 G C -0.393 174.521 174.900 0.024 0.000 1.240 127 G CA -0.468 44.650 45.100 0.031 0.000 0.870 127 G HN 0.520 nan 8.290 nan 0.000 0.528 128 F N 2.211 122.109 119.950 -0.087 0.000 2.608 128 F HA 0.347 4.875 4.527 0.000 0.000 0.380 128 F C 0.585 176.294 175.800 -0.152 0.000 1.083 128 F CA 0.556 58.471 58.000 -0.142 0.000 1.266 128 F CB 0.528 39.396 39.000 -0.221 0.000 1.076 128 F HN 0.614 nan 8.300 nan 0.000 0.574 129 A N 6.850 129.152 122.820 -0.863 0.000 2.411 129 A HA 0.395 4.715 4.320 0.000 0.000 0.285 129 A C -0.026 177.089 177.584 -0.782 0.000 1.129 129 A CA -0.645 51.066 52.037 -0.542 0.000 0.736 129 A CB -0.067 18.777 19.000 -0.260 0.000 1.186 129 A HN 0.836 nan 8.150 nan 0.000 0.445 130 F N 1.829 121.512 119.950 -0.445 0.000 2.323 130 F HA -0.242 4.286 4.527 0.000 0.000 0.301 130 F C 2.592 178.340 175.800 -0.087 0.000 1.060 130 F CA 2.155 60.026 58.000 -0.214 0.000 1.398 130 F CB 0.229 39.215 39.000 -0.024 0.000 1.075 130 F HN 0.634 nan 8.300 nan 0.000 0.540 131 S N -2.644 113.066 115.700 0.016 0.000 2.603 131 S HA 0.018 4.488 4.470 0.000 0.000 0.220 131 S C 1.283 175.863 174.600 -0.033 0.000 0.967 131 S CA 0.604 58.816 58.200 0.020 0.000 0.920 131 S CB -0.082 63.117 63.200 -0.001 0.000 0.773 131 S HN 0.131 nan 8.310 nan 0.000 0.529 132 S N 0.395 116.027 115.700 -0.114 0.000 2.650 132 S HA 0.403 4.873 4.470 0.000 0.000 0.240 132 S C -0.496 174.055 174.600 -0.082 0.000 1.007 132 S CA -0.717 57.408 58.200 -0.126 0.000 0.984 132 S CB -0.053 63.035 63.200 -0.188 0.000 0.910 132 S HN 0.616 nan 8.310 nan 0.000 0.509 133 F N 2.555 122.395 119.950 -0.183 0.000 2.408 133 F HA 0.652 5.179 4.527 0.000 0.000 0.344 133 F C -0.306 175.524 175.800 0.049 0.000 1.112 133 F CA -0.378 57.601 58.000 -0.035 0.000 1.096 133 F CB 0.734 39.773 39.000 0.065 0.000 1.129 133 F HN -0.159 nan 8.300 nan 0.000 0.486 137 E N 1.557 121.668 120.200 -0.148 0.000 2.376 137 E HA 0.326 4.676 4.350 0.000 0.000 0.266 137 E C -2.324 174.321 176.600 0.075 0.000 1.009 137 E CA -1.500 54.886 56.400 -0.023 0.000 0.902 137 E CB -0.170 29.523 29.700 -0.012 0.000 0.972 137 E HN 0.343 nan 8.360 nan 0.000 0.439 138 P HA 0.056 nan 4.420 nan 0.000 0.262 138 P C 0.746 178.135 177.300 0.148 0.000 1.199 138 P CA 0.604 63.777 63.100 0.122 0.000 0.763 138 P CB 0.436 32.181 31.700 0.075 0.000 0.790 139 G N 1.822 110.741 108.800 0.199 0.000 2.231 139 G HA2 -0.190 3.771 3.960 0.000 0.000 0.206 139 G HA3 -0.190 3.771 3.960 0.000 0.000 0.206 139 G C -0.350 174.645 174.900 0.159 0.000 0.996 139 G CA -0.539 44.654 45.100 0.156 0.000 0.645 139 G HN 0.532 nan 8.290 nan 0.000 0.498 140 W N 2.646 123.927 121.300 -0.031 0.000 2.237 140 W HA 0.614 5.275 4.660 0.000 0.000 0.335 140 W C 0.290 176.661 176.519 -0.246 0.000 1.230 140 W CA 0.631 57.882 57.345 -0.156 0.000 1.253 140 W CB 1.280 30.606 29.460 -0.223 0.000 1.129 140 W HN 0.560 nan 8.180 nan 0.000 0.590 141 S N 4.605 119.605 115.700 -1.167 0.000 2.535 141 S HA 0.319 4.789 4.470 0.000 0.000 0.272 141 S C -2.843 170.672 174.600 -1.808 0.000 1.149 141 S CA -1.556 55.882 58.200 -1.270 0.000 0.888 141 S CB 1.388 64.336 63.200 -0.420 0.000 1.110 141 S HN 0.388 nan 8.310 nan 0.000 0.463 142 P HA 0.285 nan 4.420 nan 0.000 0.252 142 P C 0.797 177.647 177.300 -0.750 0.000 1.147 142 P CA 1.673 64.073 63.100 -1.167 0.000 0.779 142 P CB -0.696 30.562 31.700 -0.736 0.000 0.733 143 G N 0.000 108.400 108.800 -0.666 0.000 5.446 143 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 143 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 143 G CA 0.000 44.825 45.100 -0.458 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925