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 3kni_1_Z DATA FIRST_RESID 2 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPED 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.860 175.900 -0.066 0.000 1.272 2 Y CA 0.000 58.059 58.100 -0.069 0.000 1.940 2 Y CB 0.000 38.407 38.460 -0.089 0.000 1.050 3 R N 1.029 121.612 120.500 0.139 0.000 3.737 3 R HA 0.634 4.974 4.340 -0.000 0.000 0.240 3 R C -2.821 173.481 176.300 0.004 0.000 1.044 3 R CA -0.501 55.614 56.100 0.025 0.000 1.164 3 R CB 1.365 31.660 30.300 -0.008 0.000 1.244 3 R HN 0.555 nan 8.270 nan 0.000 0.537 4 L N 3.270 124.468 121.223 -0.043 0.000 2.493 4 L HA 0.507 4.847 4.340 -0.000 0.000 0.265 4 L C -1.269 175.547 176.870 -0.091 0.000 0.954 4 L CA -0.460 54.359 54.840 -0.036 0.000 0.844 4 L CB 2.019 44.077 42.059 -0.001 0.000 1.302 4 L HN 0.536 nan 8.230 nan 0.000 0.405 5 K N 4.436 124.778 120.400 -0.097 0.000 2.349 5 K HA 0.666 4.986 4.320 -0.000 0.000 0.289 5 K C -0.123 176.303 176.600 -0.290 0.000 1.064 5 K CA -0.242 55.909 56.287 -0.226 0.000 0.947 5 K CB 0.882 33.206 32.500 -0.293 0.000 1.007 5 K HN 0.595 nan 8.250 nan 0.000 0.478 6 A N 3.459 126.092 122.820 -0.311 0.000 2.272 6 A HA 0.533 4.853 4.320 -0.000 0.000 0.275 6 A C -1.041 176.308 177.584 -0.392 0.000 1.096 6 A CA -0.426 51.468 52.037 -0.239 0.000 0.822 6 A CB 0.181 19.021 19.000 -0.267 0.000 1.088 6 A HN 0.635 nan 8.150 nan 0.000 0.495 7 Y N -1.749 118.277 120.300 -0.457 0.000 2.421 7 Y HA 0.370 4.920 4.550 -0.000 0.000 0.339 7 Y C -0.901 174.891 175.900 -0.180 0.000 0.996 7 Y CA -0.866 57.006 58.100 -0.379 0.000 1.046 7 Y CB 1.053 39.100 38.460 -0.688 0.000 1.226 7 Y HN 0.591 nan 8.280 nan 0.000 0.445 8 Y N 3.071 123.503 120.300 0.221 0.000 2.605 8 Y HA 0.111 4.661 4.550 -0.000 0.000 0.336 8 Y C 0.914 177.027 175.900 0.355 0.000 1.111 8 Y CA 0.215 58.458 58.100 0.239 0.000 1.422 8 Y CB 0.442 38.993 38.460 0.150 0.000 1.193 8 Y HN 0.387 nan 8.280 nan 0.000 0.526 9 R N 3.870 124.663 120.500 0.487 0.000 2.220 9 R HA 0.057 4.397 4.340 -0.000 0.000 0.340 9 R C -0.013 176.443 176.300 0.260 0.000 1.076 9 R CA -0.260 56.045 56.100 0.342 0.000 0.920 9 R CB 0.547 31.015 30.300 0.281 0.000 1.062 9 R HN 0.758 nan 8.270 nan 0.000 0.469 10 E N 1.919 122.226 120.200 0.178 0.000 2.511 10 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 10 E C 0.693 177.341 176.600 0.080 0.000 1.066 10 E CA 0.630 57.104 56.400 0.122 0.000 0.871 10 E CB 0.465 30.215 29.700 0.083 0.000 0.863 10 E HN 0.918 nan 8.360 nan 0.000 0.520 11 G N 1.050 109.893 108.800 0.072 0.000 2.520 11 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.264 11 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.264 11 G C -0.752 174.153 174.900 0.008 0.000 1.140 11 G CA -0.416 44.711 45.100 0.044 0.000 1.012 11 G HN 0.124 nan 8.290 nan 0.000 0.511 12 E N 0.055 120.241 120.200 -0.024 0.000 2.308 12 E HA 0.642 4.992 4.350 -0.000 0.000 0.275 12 E C 0.176 176.738 176.600 -0.064 0.000 0.890 12 E CA -0.862 55.515 56.400 -0.038 0.000 0.754 12 E CB 1.275 30.954 29.700 -0.035 0.000 1.207 12 E HN 0.360 nan 8.360 nan 0.000 0.426 13 K N 1.952 122.323 120.400 -0.049 0.000 4.387 13 K HA -0.153 4.167 4.320 -0.000 0.000 0.290 13 K C -2.067 174.498 176.600 -0.060 0.000 0.936 13 K CA 0.064 56.320 56.287 -0.053 0.000 0.890 13 K CB -0.742 31.723 32.500 -0.060 0.000 1.617 13 K HN 0.346 nan 8.250 nan 0.000 0.437 14 P HA -0.159 nan 4.420 nan 0.000 0.219 14 P C 1.146 178.427 177.300 -0.032 0.000 1.146 14 P CA 1.078 64.159 63.100 -0.031 0.000 0.808 14 P CB 0.287 31.972 31.700 -0.025 0.000 0.779 15 S N -1.779 113.899 115.700 -0.036 0.000 2.483 15 S HA 0.221 4.691 4.470 -0.000 0.000 0.221 15 S C 1.850 176.427 174.600 -0.038 0.000 1.030 15 S CA 0.527 58.707 58.200 -0.034 0.000 0.925 15 S CB -0.640 62.541 63.200 -0.031 0.000 0.795 15 S HN 0.026 nan 8.310 nan 0.000 0.511 16 A N 1.526 124.318 122.820 -0.045 0.000 1.897 16 A HA 0.141 4.461 4.320 -0.000 0.000 0.215 16 A C 1.899 179.447 177.584 -0.061 0.000 1.181 16 A CA 1.026 53.034 52.037 -0.049 0.000 0.620 16 A CB -0.772 18.197 19.000 -0.051 0.000 0.821 16 A HN 0.474 nan 8.150 nan 0.000 0.443 17 L N 0.209 121.382 121.223 -0.083 0.000 2.043 17 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 17 L C 2.649 179.485 176.870 -0.057 0.000 1.075 17 L CA 2.027 56.804 54.840 -0.105 0.000 0.752 17 L CB -0.678 41.292 42.059 -0.148 0.000 0.891 17 L HN 0.373 nan 8.230 nan 0.000 0.432 18 R N -0.997 119.477 120.500 -0.043 0.000 2.091 18 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 18 R C 2.216 178.498 176.300 -0.030 0.000 1.136 18 R CA 1.195 57.275 56.100 -0.033 0.000 0.959 18 R CB -0.468 29.814 30.300 -0.031 0.000 0.856 18 R HN 0.330 nan 8.270 nan 0.000 0.437 19 R N 0.260 120.741 120.500 -0.032 0.000 2.285 19 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 19 R C 1.915 178.200 176.300 -0.025 0.000 1.068 19 R CA 0.813 56.897 56.100 -0.027 0.000 1.004 19 R CB -0.044 30.240 30.300 -0.028 0.000 0.873 19 R HN 0.248 nan 8.270 nan 0.000 0.467 20 A N -0.286 122.516 122.820 -0.030 0.000 1.864 20 A HA 0.224 4.544 4.320 -0.000 0.000 0.213 20 A C 1.498 179.074 177.584 -0.015 0.000 1.266 20 A CA 1.361 53.383 52.037 -0.025 0.000 0.612 20 A CB 0.011 18.989 19.000 -0.036 0.000 0.940 20 A HN 0.371 nan 8.150 nan 0.000 0.463 21 G N -1.991 106.802 108.800 -0.012 0.000 3.800 21 G HA2 0.128 4.088 3.960 -0.000 0.000 0.221 21 G HA3 0.128 4.088 3.960 -0.000 0.000 0.221 21 G C -0.420 174.481 174.900 0.002 0.000 0.893 21 G CA -0.220 44.877 45.100 -0.004 0.000 0.986 21 G HN 0.274 nan 8.290 nan 0.000 0.719 22 K N 0.155 120.559 120.400 0.007 0.000 2.123 22 K HA 0.843 5.163 4.320 -0.000 0.000 0.248 22 K C -0.610 176.008 176.600 0.028 0.000 0.969 22 K CA -1.169 55.147 56.287 0.049 0.000 0.882 22 K CB 1.891 34.475 32.500 0.140 0.000 1.080 22 K HN 0.187 nan 8.250 nan 0.000 0.441 23 L N 3.472 124.715 121.223 0.034 0.000 2.305 23 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 23 L C -2.622 174.259 176.870 0.017 0.000 1.013 23 L CA -2.032 52.781 54.840 -0.045 0.000 0.819 23 L CB 1.647 43.587 42.059 -0.198 0.000 1.227 23 L HN 0.398 nan 8.230 nan 0.000 0.417 24 P HA 0.586 nan 4.420 nan 0.000 0.278 24 P C -0.511 176.724 177.300 -0.109 0.000 1.238 24 P CA -0.236 62.925 63.100 0.100 0.000 0.794 24 P CB 1.457 33.261 31.700 0.174 0.000 0.955 25 G N -0.038 108.660 108.800 -0.170 0.000 2.726 25 G HA2 0.598 4.558 3.960 -0.000 0.000 0.198 25 G HA3 0.598 4.558 3.960 -0.000 0.000 0.198 25 G C -1.406 173.400 174.900 -0.155 0.000 1.195 25 G CA -0.345 44.312 45.100 -0.739 0.000 0.951 25 G HN 0.608 nan 8.290 nan 0.000 0.532 26 V N -0.210 119.670 119.914 -0.057 0.000 3.143 26 V HA 0.613 4.733 4.120 -0.000 0.000 0.264 26 V C -1.804 174.317 176.094 0.046 0.000 1.874 26 V CA -0.083 62.291 62.300 0.123 0.000 0.968 26 V CB 1.979 33.975 31.823 0.289 0.000 1.351 26 V HN 1.493 nan 8.190 nan 0.000 0.459 27 M N 3.948 123.564 119.600 0.026 0.000 2.421 27 M HA 0.906 5.386 4.480 -0.000 0.000 0.287 27 M C -1.601 174.656 176.300 -0.071 0.000 1.183 27 M CA -0.512 54.691 55.300 -0.162 0.000 0.916 27 M CB 2.198 34.805 32.600 0.011 0.000 1.701 27 M HN 1.038 nan 8.290 nan 0.000 0.470 28 Y N -0.271 120.097 120.300 0.112 0.000 2.764 28 Y HA 0.774 5.324 4.550 -0.000 0.000 0.331 28 Y C -0.835 175.092 175.900 0.046 0.000 1.280 28 Y CA -1.168 56.966 58.100 0.057 0.000 1.065 28 Y CB 0.816 39.271 38.460 -0.008 0.000 1.319 28 Y HN 0.905 nan 8.280 nan 0.000 0.453 29 N N 0.222 119.072 118.700 0.251 0.000 2.939 29 N HA 0.050 4.790 4.740 -0.000 0.000 0.185 29 N C 0.349 175.809 175.510 -0.085 0.000 1.249 29 N CA 0.235 53.373 53.050 0.148 0.000 2.154 29 N CB 0.028 38.665 38.487 0.250 0.000 1.223 29 N HN 0.981 nan 8.380 nan 0.000 0.707 30 R N -0.301 120.162 120.500 -0.061 0.000 3.789 30 R HA -0.242 4.098 4.340 -0.000 0.000 0.414 30 R C -0.544 175.723 176.300 -0.055 0.000 0.593 30 R CA 2.203 58.226 56.100 -0.128 0.000 1.562 30 R CB -1.796 28.355 30.300 -0.248 0.000 2.091 30 R HN 0.474 nan 8.270 nan 0.000 0.382 31 H N -0.299 118.835 119.070 0.107 0.000 2.586 31 H HA 0.393 4.949 4.556 -0.000 0.000 0.273 31 H C 0.486 175.875 175.328 0.101 0.000 0.997 31 H CA 0.927 57.030 56.048 0.092 0.000 1.177 31 H CB 0.527 30.343 29.762 0.090 0.000 1.471 31 H HN 0.197 nan 8.280 nan 0.000 0.538 32 L N 0.041 121.384 121.223 0.200 0.000 2.568 32 L HA 0.288 4.628 4.340 -0.000 0.000 0.257 32 L C 0.071 177.056 176.870 0.191 0.000 1.024 32 L CA -0.393 54.559 54.840 0.187 0.000 0.854 32 L CB 2.261 44.437 42.059 0.196 0.000 1.460 32 L HN -0.121 nan 8.230 nan 0.000 0.409 33 N N -0.139 118.675 118.700 0.190 0.000 2.297 33 N HA 0.164 4.904 4.740 -0.000 0.000 0.247 33 N C -0.510 175.134 175.510 0.222 0.000 1.138 33 N CA -0.093 53.079 53.050 0.204 0.000 0.813 33 N CB 0.808 39.380 38.487 0.142 0.000 1.496 33 N HN 0.414 nan 8.380 nan 0.000 0.480 34 R N 2.175 122.811 120.500 0.226 0.000 3.033 34 R HA -0.151 4.189 4.340 -0.000 0.000 0.215 34 R C -0.078 176.358 176.300 0.227 0.000 0.815 34 R CA 0.776 57.045 56.100 0.283 0.000 1.002 34 R CB -0.264 30.297 30.300 0.435 0.000 0.962 34 R HN 0.421 nan 8.270 nan 0.000 0.382 35 K N 1.151 121.693 120.400 0.238 0.000 2.107 35 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 35 K C 0.527 177.225 176.600 0.163 0.000 1.012 35 K CA -0.597 55.813 56.287 0.204 0.000 0.920 35 K CB 1.030 33.653 32.500 0.204 0.000 1.033 35 K HN 0.512 nan 8.250 nan 0.000 0.478 36 V N -1.665 118.347 119.914 0.162 0.000 3.076 36 V HA 0.647 4.767 4.120 -0.000 0.000 0.311 36 V C -2.161 174.105 176.094 0.287 0.000 1.461 36 V CA -0.971 61.420 62.300 0.152 0.000 1.029 36 V CB 1.622 33.452 31.823 0.010 0.000 1.061 36 V HN 0.914 nan 8.190 nan 0.000 0.474 37 Y N 0.595 120.926 120.300 0.051 0.000 2.234 37 Y HA 0.730 5.280 4.550 -0.000 0.000 0.317 37 Y C -1.100 174.844 175.900 0.072 0.000 1.220 37 Y CA -0.577 57.541 58.100 0.030 0.000 1.311 37 Y CB 0.422 38.879 38.460 -0.006 0.000 1.266 37 Y HN 1.375 nan 8.280 nan 0.000 0.396 38 V N 0.660 120.590 119.914 0.027 0.000 2.743 38 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 38 V C 0.243 176.363 176.094 0.044 0.000 1.057 38 V CA -0.356 61.979 62.300 0.059 0.000 1.006 38 V CB 1.878 33.840 31.823 0.232 0.000 1.024 38 V HN 0.923 nan 8.190 nan 0.000 0.473 39 D N 2.393 122.828 120.400 0.058 0.000 2.455 39 D HA 0.004 4.644 4.640 -0.000 0.000 0.241 39 D C 0.958 177.317 176.300 0.100 0.000 1.138 39 D CA 0.168 54.195 54.000 0.045 0.000 0.877 39 D CB 1.432 42.266 40.800 0.056 0.000 1.187 39 D HN 0.777 nan 8.370 nan 0.000 0.451 40 L N 4.193 125.446 121.223 0.050 0.000 1.994 40 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 40 L C 2.415 179.351 176.870 0.110 0.000 1.071 40 L CA 1.099 55.963 54.840 0.039 0.000 0.745 40 L CB -0.239 41.819 42.059 -0.002 0.000 0.892 40 L HN 0.392 nan 8.230 nan 0.000 0.431 41 V N -0.247 119.719 119.914 0.087 0.000 2.667 41 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 41 V C 2.210 178.371 176.094 0.112 0.000 1.065 41 V CA 1.796 64.149 62.300 0.089 0.000 1.083 41 V CB -0.201 31.657 31.823 0.058 0.000 0.692 41 V HN 0.531 nan 8.190 nan 0.000 0.468 42 E N -0.609 119.669 120.200 0.129 0.000 2.051 42 E HA -0.143 4.207 4.350 -0.000 0.000 0.189 42 E C 2.005 178.698 176.600 0.156 0.000 0.979 42 E CA 1.285 57.760 56.400 0.124 0.000 0.803 42 E CB -0.291 29.482 29.700 0.121 0.000 0.761 42 E HN 0.667 nan 8.360 nan 0.000 0.451 43 F N 3.278 123.263 119.950 0.058 0.000 2.027 43 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 43 F C 2.051 177.896 175.800 0.075 0.000 1.129 43 F CA 2.173 60.221 58.000 0.079 0.000 1.195 43 F CB -0.463 38.586 39.000 0.081 0.000 0.960 43 F HN -0.019 nan 8.300 nan 0.000 0.485 44 D N 0.671 121.318 120.400 0.411 0.000 2.321 44 D HA -0.325 4.315 4.640 -0.000 0.000 0.194 44 D C 2.122 178.438 176.300 0.026 0.000 1.013 44 D CA 2.588 56.722 54.000 0.224 0.000 0.863 44 D CB -0.497 40.423 40.800 0.200 0.000 1.011 44 D HN 0.422 nan 8.370 nan 0.000 0.457 45 K N -0.404 120.021 120.400 0.042 0.000 2.184 45 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 45 K C 2.181 178.756 176.600 -0.043 0.000 1.048 45 K CA 1.744 58.040 56.287 0.014 0.000 0.931 45 K CB -0.162 32.357 32.500 0.031 0.000 0.718 45 K HN 0.149 nan 8.250 nan 0.000 0.465 46 V N 0.403 120.246 119.914 -0.118 0.000 2.232 46 V HA -0.208 3.912 4.120 -0.000 0.000 0.239 46 V C 1.829 177.705 176.094 -0.364 0.000 1.040 46 V CA 1.748 63.894 62.300 -0.257 0.000 0.996 46 V CB -0.630 31.017 31.823 -0.293 0.000 0.638 46 V HN 0.209 nan 8.190 nan 0.000 0.453 47 F N 1.339 120.923 119.950 -0.610 0.000 2.176 47 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 47 F C 2.573 178.202 175.800 -0.285 0.000 1.071 47 F CA 1.630 59.324 58.000 -0.510 0.000 1.289 47 F CB -0.287 38.349 39.000 -0.607 0.000 1.028 47 F HN -0.008 nan 8.300 nan 0.000 0.494 48 R N 0.316 120.863 120.500 0.079 0.000 2.140 48 R HA -0.234 4.106 4.340 -0.000 0.000 0.250 48 R C 1.972 178.247 176.300 -0.041 0.000 1.150 48 R CA 2.381 58.525 56.100 0.073 0.000 0.966 48 R CB -0.989 29.330 30.300 0.032 0.000 0.869 48 R HN 0.486 nan 8.270 nan 0.000 0.445 49 Q N -1.507 118.193 119.800 -0.166 0.000 2.387 49 Q HA 0.279 4.619 4.340 -0.000 0.000 0.208 49 Q C 2.066 177.831 176.000 -0.391 0.000 0.935 49 Q CA 0.691 56.376 55.803 -0.197 0.000 0.891 49 Q CB -0.256 28.419 28.738 -0.105 0.000 1.007 49 Q HN 0.247 nan 8.270 nan 0.000 0.548 50 A N 1.095 123.479 122.820 -0.727 0.000 1.917 50 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 50 A C 1.529 178.726 177.584 -0.645 0.000 1.182 50 A CA 1.362 52.864 52.037 -0.892 0.000 0.633 50 A CB -0.882 17.433 19.000 -1.142 0.000 0.819 50 A HN 0.331 nan 8.150 nan 0.000 0.448 51 S N -1.422 113.673 115.700 -1.008 0.000 3.908 51 S HA -0.283 4.187 4.470 -0.000 0.000 0.571 51 S C 0.109 173.933 174.600 -1.293 0.000 2.185 51 S CA 2.069 59.166 58.200 -1.838 0.000 4.153 51 S CB -1.370 61.304 63.200 -0.877 0.000 0.611 51 S HN 1.496 nan 8.310 nan 0.000 0.771 52 I N 0.398 120.346 120.570 -1.037 0.000 2.956 52 I HA 0.591 4.761 4.170 -0.000 0.000 0.311 52 I C -0.103 175.499 176.117 -0.858 0.000 1.436 52 I CA -0.177 60.715 61.300 -0.680 0.000 0.872 52 I CB 0.900 38.651 38.000 -0.414 0.000 2.099 52 I HN 0.556 nan 8.210 nan 0.000 0.624 53 H N 1.030 120.051 119.070 -0.082 0.000 3.334 53 H HA 0.401 4.957 4.556 -0.000 0.000 0.256 53 H C -0.502 174.656 175.328 -0.283 0.000 1.162 53 H CA -0.179 55.811 56.048 -0.097 0.000 1.030 53 H CB 0.453 30.179 29.762 -0.059 0.000 2.151 53 H HN 0.442 nan 8.280 nan 0.000 0.742 54 H N -0.110 118.953 119.070 -0.012 0.000 3.064 54 H HA 0.253 4.809 4.556 -0.000 0.000 0.352 54 H C -0.403 174.920 175.328 -0.009 0.000 1.260 54 H CA -0.599 55.464 56.048 0.024 0.000 1.160 54 H CB 2.760 32.562 29.762 0.066 0.000 1.879 54 H HN -0.136 nan 8.280 nan 0.000 0.544 55 V N 3.265 123.263 119.914 0.140 0.000 2.834 55 V HA 0.210 4.330 4.120 -0.000 0.000 0.301 55 V C 0.597 176.745 176.094 0.089 0.000 1.066 55 V CA -0.271 62.073 62.300 0.073 0.000 1.052 55 V CB 0.998 32.845 31.823 0.041 0.000 1.021 55 V HN 0.402 nan 8.190 nan 0.000 0.480 56 I N 2.652 123.244 120.570 0.038 0.000 2.785 56 I HA 0.567 4.737 4.170 -0.000 0.000 0.302 56 I C -0.599 175.488 176.117 -0.049 0.000 1.069 56 I CA -0.692 60.611 61.300 0.006 0.000 1.045 56 I CB 2.015 40.005 38.000 -0.016 0.000 1.236 56 I HN 0.248 nan 8.210 nan 0.000 0.429 57 V N 5.439 125.313 119.914 -0.066 0.000 2.604 57 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 57 V C -0.245 175.757 176.094 -0.154 0.000 1.043 57 V CA -0.605 61.638 62.300 -0.096 0.000 0.888 57 V CB 2.513 34.302 31.823 -0.057 0.000 0.995 57 V HN 0.434 nan 8.190 nan 0.000 0.429 58 L N 3.846 124.954 121.223 -0.192 0.000 2.324 58 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 58 L C 0.233 176.995 176.870 -0.181 0.000 1.012 58 L CA -0.362 54.338 54.840 -0.233 0.000 0.859 58 L CB 1.104 42.953 42.059 -0.350 0.000 1.224 58 L HN 0.659 nan 8.230 nan 0.000 0.429 59 E N 4.417 124.517 120.200 -0.166 0.000 2.059 59 E HA 0.121 4.471 4.350 -0.000 0.000 0.262 59 E C -0.413 176.070 176.600 -0.196 0.000 1.230 59 E CA -0.191 56.119 56.400 -0.151 0.000 0.951 59 E CB 0.504 30.120 29.700 -0.140 0.000 1.038 59 E HN 0.365 nan 8.360 nan 0.000 0.425 60 L N 4.303 125.437 121.223 -0.150 0.000 2.417 60 L HA 0.083 4.423 4.340 -0.000 0.000 0.268 60 L C -1.273 175.541 176.870 -0.094 0.000 1.158 60 L CA -1.497 53.261 54.840 -0.137 0.000 0.819 60 L CB 0.488 42.522 42.059 -0.042 0.000 1.112 60 L HN 0.243 nan 8.230 nan 0.000 0.458 61 P HA -0.099 nan 4.420 nan 0.000 0.218 61 P C -0.052 177.262 177.300 0.023 0.000 1.149 61 P CA 0.980 64.054 63.100 -0.044 0.000 0.817 61 P CB 0.234 31.939 31.700 0.009 0.000 0.785 62 D N -0.868 119.584 120.400 0.087 0.000 3.032 62 D HA 0.242 4.882 4.640 -0.000 0.000 0.241 62 D C 1.656 177.983 176.300 0.045 0.000 1.196 62 D CA 0.722 54.767 54.000 0.075 0.000 0.927 62 D CB -0.955 39.912 40.800 0.111 0.000 1.129 62 D HN 0.078 nan 8.370 nan 0.000 0.458 63 G N 0.490 109.298 108.800 0.014 0.000 4.300 63 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.222 63 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.222 63 G C 0.652 175.547 174.900 -0.009 0.000 1.344 63 G CA 0.044 45.144 45.100 -0.001 0.000 1.014 63 G HN 0.412 nan 8.290 nan 0.000 0.641 64 Q N 0.299 120.105 119.800 0.009 0.000 2.531 64 Q HA 0.120 4.460 4.340 -0.000 0.000 0.388 64 Q C 0.830 176.813 176.000 -0.028 0.000 1.458 64 Q CA 1.678 57.483 55.803 0.003 0.000 1.035 64 Q CB -0.035 28.723 28.738 0.033 0.000 1.266 64 Q HN 1.185 nan 8.270 nan 0.000 0.494 65 S N 0.123 115.806 115.700 -0.029 0.000 2.646 65 S HA 0.268 4.738 4.470 -0.000 0.000 0.217 65 S C -0.998 173.577 174.600 -0.042 0.000 0.836 65 S CA -0.498 57.673 58.200 -0.047 0.000 1.094 65 S CB -0.470 62.706 63.200 -0.040 0.000 1.557 65 S HN 0.351 nan 8.310 nan 0.000 0.449 66 L N 2.707 123.906 121.223 -0.040 0.000 2.410 66 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 66 L C -1.994 174.843 176.870 -0.055 0.000 1.152 66 L CA -1.273 53.550 54.840 -0.028 0.000 0.855 66 L CB -0.524 41.532 42.059 -0.005 0.000 1.129 66 L HN 0.196 nan 8.230 nan 0.000 0.463 67 P HA 0.387 nan 4.420 nan 0.000 0.281 67 P C -0.780 176.497 177.300 -0.037 0.000 1.249 67 P CA -0.352 62.721 63.100 -0.045 0.000 0.810 67 P CB 1.716 33.400 31.700 -0.026 0.000 1.008 68 T N -1.123 113.407 114.554 -0.040 0.000 2.853 68 T HA 0.517 4.867 4.350 -0.000 0.000 0.311 68 T C -0.967 173.771 174.700 0.064 0.000 1.307 68 T CA -0.825 61.285 62.100 0.016 0.000 1.019 68 T CB 0.982 69.869 68.868 0.031 0.000 1.264 68 T HN 0.257 nan 8.240 nan 0.000 0.497 69 L N 2.371 123.654 121.223 0.100 0.000 2.316 69 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 69 L C -0.184 176.820 176.870 0.223 0.000 1.006 69 L CA -1.211 53.687 54.840 0.098 0.000 0.836 69 L CB 1.686 43.727 42.059 -0.029 0.000 1.221 69 L HN 0.677 nan 8.230 nan 0.000 0.418 70 V N 5.222 125.283 119.914 0.245 0.000 2.584 70 V HA -0.078 4.042 4.120 -0.000 0.000 0.303 70 V C 1.356 177.536 176.094 0.143 0.000 1.035 70 V CA 0.353 62.766 62.300 0.188 0.000 1.172 70 V CB 0.577 32.524 31.823 0.207 0.000 0.896 70 V HN 0.775 nan 8.190 nan 0.000 0.486 71 R N 2.847 123.420 120.500 0.122 0.000 2.087 71 R HA 0.132 4.472 4.340 -0.000 0.000 0.216 71 R C 0.684 177.051 176.300 0.111 0.000 1.114 71 R CA 0.993 57.198 56.100 0.175 0.000 1.002 71 R CB 0.270 30.692 30.300 0.202 0.000 0.903 71 R HN 0.986 nan 8.270 nan 0.000 0.445 72 Q N -1.666 118.161 119.800 0.046 0.000 2.630 72 Q HA 0.506 4.846 4.340 -0.000 0.000 0.295 72 Q C -1.518 174.464 176.000 -0.030 0.000 0.944 72 Q CA -0.922 54.903 55.803 0.036 0.000 0.766 72 Q CB 2.240 31.013 28.738 0.058 0.000 1.471 72 Q HN -0.165 nan 8.270 nan 0.000 0.416 73 V N 1.764 121.660 119.914 -0.030 0.000 2.568 73 V HA 0.299 4.419 4.120 -0.000 0.000 0.276 73 V C -1.325 174.730 176.094 -0.065 0.000 1.002 73 V CA -0.952 61.290 62.300 -0.096 0.000 0.879 73 V CB 1.193 32.911 31.823 -0.174 0.000 1.040 73 V HN 0.723 nan 8.190 nan 0.000 0.457 74 N N 4.576 123.259 118.700 -0.028 0.000 2.438 74 N HA 0.262 5.002 4.740 -0.000 0.000 0.267 74 N C -0.590 174.889 175.510 -0.053 0.000 1.222 74 N CA 0.011 53.046 53.050 -0.024 0.000 0.930 74 N CB 0.640 39.123 38.487 -0.006 0.000 1.083 74 N HN 0.468 nan 8.380 nan 0.000 0.476 75 L N 1.772 122.962 121.223 -0.055 0.000 2.289 75 L HA 0.215 4.555 4.340 -0.000 0.000 0.285 75 L C 0.264 177.106 176.870 -0.047 0.000 1.049 75 L CA -0.630 54.173 54.840 -0.063 0.000 0.804 75 L CB 1.313 43.335 42.059 -0.062 0.000 1.195 75 L HN 0.513 nan 8.230 nan 0.000 0.428 76 D N 3.947 124.318 120.400 -0.048 0.000 2.342 76 D HA 0.003 4.643 4.640 -0.000 0.000 0.260 76 D C 1.171 177.452 176.300 -0.031 0.000 1.278 76 D CA -0.143 53.834 54.000 -0.038 0.000 0.910 76 D CB 0.892 41.669 40.800 -0.039 0.000 1.079 76 D HN 0.256 nan 8.370 nan 0.000 0.496 77 K N 3.178 123.562 120.400 -0.026 0.000 2.108 77 K HA -0.216 4.104 4.320 -0.000 0.000 0.219 77 K C 0.552 177.141 176.600 -0.018 0.000 1.054 77 K CA 1.563 57.837 56.287 -0.020 0.000 0.945 77 K CB -0.592 31.897 32.500 -0.018 0.000 0.728 77 K HN 0.556 nan 8.250 nan 0.000 0.462 78 R N 1.041 121.529 120.500 -0.019 0.000 2.486 78 R HA 0.271 4.611 4.340 -0.000 0.000 0.286 78 R C 0.410 176.698 176.300 -0.019 0.000 0.999 78 R CA -0.660 55.430 56.100 -0.017 0.000 0.993 78 R CB 0.748 31.039 30.300 -0.016 0.000 1.084 78 R HN 0.061 nan 8.270 nan 0.000 0.487 79 R N 1.387 121.878 120.500 -0.016 0.000 3.758 79 R HA -0.193 4.147 4.340 -0.000 0.000 0.299 79 R C -0.383 175.904 176.300 -0.022 0.000 1.182 79 R CA 1.018 57.108 56.100 -0.017 0.000 0.809 79 R CB -1.486 28.803 30.300 -0.018 0.000 1.249 79 R HN 0.935 nan 8.270 nan 0.000 0.497 80 R N 0.326 120.813 120.500 -0.022 0.000 1.206 80 R HA -0.234 4.106 4.340 -0.000 0.000 0.171 80 R C 0.425 176.702 176.300 -0.038 0.000 0.459 80 R CA 1.318 57.401 56.100 -0.029 0.000 0.276 80 R CB -1.132 29.155 30.300 -0.021 0.000 1.672 80 R HN 0.316 nan 8.270 nan 0.000 0.583 81 R N 2.081 122.554 120.500 -0.045 0.000 2.589 81 R HA 0.374 4.714 4.340 -0.000 0.000 0.293 81 R C -2.480 173.770 176.300 -0.084 0.000 0.963 81 R CA -2.340 53.726 56.100 -0.057 0.000 0.905 81 R CB 1.737 32.009 30.300 -0.046 0.000 1.144 81 R HN 0.053 nan 8.270 nan 0.000 0.459 82 P HA 0.088 nan 4.420 nan 0.000 0.271 82 P C -0.499 176.712 177.300 -0.148 0.000 1.226 82 P CA 0.169 63.165 63.100 -0.174 0.000 0.765 82 P CB 1.137 32.665 31.700 -0.288 0.000 0.835 83 E N 1.115 121.251 120.200 -0.106 0.000 2.140 83 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 83 E C 0.471 177.072 176.600 0.003 0.000 0.973 83 E CA 0.633 57.001 56.400 -0.054 0.000 0.829 83 E CB 0.210 29.890 29.700 -0.033 0.000 0.781 83 E HN 0.584 nan 8.360 nan 0.000 0.466 84 H N -0.716 118.252 119.070 -0.171 0.000 3.151 84 H HA 0.158 4.714 4.556 -0.000 0.000 0.333 84 H C -1.429 173.768 175.328 -0.218 0.000 1.093 84 H CA -0.577 55.371 56.048 -0.166 0.000 1.342 84 H CB 0.801 30.506 29.762 -0.095 0.000 1.983 84 H HN -0.102 nan 8.280 nan 0.000 0.503 85 V N 2.166 121.682 119.914 -0.662 0.000 2.713 85 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 85 V C -0.173 175.506 176.094 -0.692 0.000 1.052 85 V CA -0.773 61.141 62.300 -0.642 0.000 0.967 85 V CB 1.723 33.069 31.823 -0.796 0.000 1.019 85 V HN 0.678 nan 8.190 nan 0.000 0.459 86 D N 2.140 122.239 120.400 -0.501 0.000 2.425 86 D HA 0.572 5.212 4.640 -0.000 0.000 0.240 86 D C -1.135 174.885 176.300 -0.467 0.000 1.080 86 D CA 0.125 53.935 54.000 -0.317 0.000 0.836 86 D CB 1.402 42.209 40.800 0.013 0.000 1.125 86 D HN 0.506 nan 8.370 nan 0.000 0.525 87 F N 2.396 122.208 119.950 -0.230 0.000 2.361 87 F HA 0.311 4.838 4.527 -0.000 0.000 0.364 87 F C 0.040 175.676 175.800 -0.274 0.000 1.117 87 F CA -1.079 56.819 58.000 -0.170 0.000 1.071 87 F CB 0.820 39.756 39.000 -0.107 0.000 1.188 87 F HN 0.265 nan 8.300 nan 0.000 0.464 88 F N 4.910 124.821 119.950 -0.064 0.000 2.444 88 F HA 0.389 4.916 4.527 -0.000 0.000 0.360 88 F C -0.206 175.595 175.800 0.002 0.000 1.106 88 F CA -0.942 57.012 58.000 -0.078 0.000 1.170 88 F CB 0.559 39.579 39.000 0.034 0.000 1.113 88 F HN 0.007 nan 8.300 nan 0.000 0.521 89 V N 7.788 127.966 119.914 0.440 0.000 2.427 89 V HA 0.067 4.187 4.120 -0.000 0.000 0.268 89 V C 0.228 176.425 176.094 0.173 0.000 1.046 89 V CA -0.460 61.975 62.300 0.225 0.000 0.970 89 V CB 0.780 32.711 31.823 0.180 0.000 1.001 89 V HN 0.562 nan 8.190 nan 0.000 0.476 90 L N 4.340 125.575 121.223 0.019 0.000 2.395 90 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 90 L C 0.945 177.833 176.870 0.030 0.000 1.133 90 L CA 0.932 55.740 54.840 -0.053 0.000 0.812 90 L CB 1.223 43.227 42.059 -0.091 0.000 1.125 90 L HN 0.745 nan 8.230 nan 0.000 0.452 91 S N -0.294 115.429 115.700 0.038 0.000 3.571 91 S HA 0.196 4.666 4.470 -0.000 0.000 0.175 91 S C -0.012 174.612 174.600 0.040 0.000 0.907 91 S CA 0.473 58.718 58.200 0.076 0.000 1.087 91 S CB 0.223 63.521 63.200 0.162 0.000 1.471 91 S HN 0.934 nan 8.310 nan 0.000 0.877 92 D N -0.525 119.905 120.400 0.050 0.000 2.475 92 D HA 0.195 4.835 4.640 -0.000 0.000 0.306 92 D C -0.423 175.897 176.300 0.034 0.000 1.304 92 D CA -0.221 53.797 54.000 0.030 0.000 0.862 92 D CB -0.197 40.621 40.800 0.030 0.000 1.306 92 D HN 0.130 nan 8.370 nan 0.000 0.494 93 E N 1.587 121.819 120.200 0.054 0.000 2.360 93 E HA 0.171 4.521 4.350 -0.000 0.000 0.269 93 E C -2.207 174.406 176.600 0.022 0.000 1.022 93 E CA -1.582 54.853 56.400 0.058 0.000 0.887 93 E CB 0.842 30.599 29.700 0.096 0.000 0.990 93 E HN 0.131 nan 8.360 nan 0.000 0.426 94 P HA 0.020 nan 4.420 nan 0.000 0.264 94 P C -0.454 176.848 177.300 0.004 0.000 1.537 94 P CA 0.077 63.179 63.100 0.004 0.000 1.189 94 P CB 0.164 31.870 31.700 0.010 0.000 1.687 95 V N 2.697 122.587 119.914 -0.040 0.000 3.185 95 V HA 0.083 4.203 4.120 -0.000 0.000 0.305 95 V C 1.058 177.132 176.094 -0.034 0.000 1.090 95 V CA -0.115 62.144 62.300 -0.068 0.000 1.107 95 V CB 0.675 32.304 31.823 -0.324 0.000 1.061 95 V HN 0.410 nan 8.190 nan 0.000 0.480 96 E N 2.602 122.819 120.200 0.029 0.000 2.254 96 E HA 0.811 5.161 4.350 -0.000 0.000 0.261 96 E C -0.365 176.265 176.600 0.051 0.000 1.051 96 E CA -0.482 55.944 56.400 0.043 0.000 0.902 96 E CB 1.765 31.514 29.700 0.081 0.000 1.168 96 E HN 0.712 nan 8.360 nan 0.000 0.423 97 M N -1.038 118.591 119.600 0.048 0.000 3.230 97 M HA 0.258 4.738 4.480 -0.000 0.000 0.268 97 M C -1.966 174.391 176.300 0.094 0.000 0.916 97 M CA -0.807 54.564 55.300 0.117 0.000 0.808 97 M CB 0.847 33.495 32.600 0.079 0.000 1.584 97 M HN 0.436 nan 8.290 nan 0.000 0.568 98 Y N 0.050 120.411 120.300 0.101 0.000 2.458 98 Y HA 0.815 5.365 4.550 -0.000 0.000 0.322 98 Y C -0.229 175.741 175.900 0.117 0.000 1.259 98 Y CA -0.502 57.674 58.100 0.126 0.000 1.302 98 Y CB 2.063 40.627 38.460 0.173 0.000 1.314 98 Y HN 0.478 nan 8.280 nan 0.000 0.509 99 V N 2.206 122.262 119.914 0.237 0.000 2.668 99 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 99 V C -2.564 173.568 176.094 0.063 0.000 1.071 99 V CA -2.356 60.013 62.300 0.114 0.000 0.894 99 V CB 1.822 33.682 31.823 0.062 0.000 1.008 99 V HN 0.546 nan 8.190 nan 0.000 0.425 100 P HA 0.179 nan 4.420 nan 0.000 0.267 100 P C -1.090 176.271 177.300 0.102 0.000 1.201 100 P CA 0.071 63.151 63.100 -0.034 0.000 0.775 100 P CB 0.416 32.105 31.700 -0.019 0.000 0.854 101 L N 2.762 124.029 121.223 0.074 0.000 2.388 101 L HA 0.508 4.848 4.340 -0.000 0.000 0.264 101 L C 0.152 176.982 176.870 -0.066 0.000 0.998 101 L CA -0.256 54.684 54.840 0.166 0.000 0.817 101 L CB 1.941 44.212 42.059 0.353 0.000 1.338 101 L HN 0.255 nan 8.230 nan 0.000 0.414 102 R N 2.539 123.059 120.500 0.033 0.000 2.435 102 R HA 0.473 4.813 4.340 -0.000 0.000 0.308 102 R C -1.396 174.923 176.300 0.031 0.000 0.975 102 R CA -0.463 55.512 56.100 -0.210 0.000 0.867 102 R CB 1.127 31.310 30.300 -0.196 0.000 1.171 102 R HN 0.323 nan 8.270 nan 0.000 0.470 103 F N 1.794 121.750 119.950 0.010 0.000 2.441 103 F HA 0.144 4.671 4.527 -0.000 0.000 0.337 103 F C 0.877 176.679 175.800 0.003 0.000 1.182 103 F CA -1.603 56.406 58.000 0.015 0.000 1.279 103 F CB 0.092 39.100 39.000 0.014 0.000 1.614 103 F HN 0.138 nan 8.300 nan 0.000 0.574 104 V N 3.740 123.710 119.914 0.094 0.000 2.691 104 V HA 0.317 4.437 4.120 -0.000 0.000 0.262 104 V C 0.786 176.918 176.094 0.062 0.000 0.954 104 V CA 1.439 63.764 62.300 0.042 0.000 1.171 104 V CB -0.921 30.925 31.823 0.038 0.000 0.957 104 V HN 1.146 nan 8.190 nan 0.000 0.466 105 G N 4.634 113.467 108.800 0.055 0.000 2.443 105 G HA2 0.131 4.091 3.960 -0.000 0.000 0.209 105 G HA3 0.131 4.091 3.960 -0.000 0.000 0.209 105 G C -0.113 174.840 174.900 0.088 0.000 1.176 105 G CA 0.212 45.346 45.100 0.056 0.000 1.074 105 G HN 2.231 nan 8.290 nan 0.000 0.577 106 T N -1.035 113.563 114.554 0.074 0.000 2.889 106 T HA 0.746 5.096 4.350 -0.000 0.000 0.315 106 T C -2.815 171.912 174.700 0.045 0.000 1.291 106 T CA -0.192 61.953 62.100 0.074 0.000 1.028 106 T CB 2.277 71.180 68.868 0.059 0.000 1.235 106 T HN 0.985 nan 8.240 nan 0.000 0.491 107 P HA 0.075 nan 4.420 nan 0.000 0.271 107 P C 0.879 178.186 177.300 0.012 0.000 1.212 107 P CA -0.026 63.081 63.100 0.011 0.000 0.788 107 P CB 0.166 31.863 31.700 -0.005 0.000 0.865 108 A N 1.001 123.824 122.820 0.007 0.000 2.277 108 A HA 0.168 4.488 4.320 -0.000 0.000 0.208 108 A C 1.282 178.870 177.584 0.006 0.000 1.202 108 A CA 0.883 52.924 52.037 0.007 0.000 0.762 108 A CB -1.206 17.796 19.000 0.004 0.000 0.770 108 A HN 0.687 nan 8.150 nan 0.000 0.487 109 G N -0.978 107.826 108.800 0.006 0.000 2.788 109 G HA2 0.472 4.432 3.960 -0.000 0.000 0.327 109 G HA3 0.472 4.432 3.960 -0.000 0.000 0.327 109 G C -0.791 174.115 174.900 0.010 0.000 1.249 109 G CA -0.037 45.066 45.100 0.006 0.000 1.063 109 G HN 0.670 nan 8.290 nan 0.000 0.497 110 V N 3.742 123.662 119.914 0.010 0.000 3.535 110 V HA 0.497 4.617 4.120 -0.000 0.000 0.439 110 V C 0.424 176.524 176.094 0.010 0.000 1.462 110 V CA -0.257 62.050 62.300 0.012 0.000 1.966 110 V CB 0.145 31.977 31.823 0.015 0.000 1.026 110 V HN 0.786 nan 8.190 nan 0.000 0.579 111 R N 1.002 121.507 120.500 0.008 0.000 3.969 111 R HA 0.494 4.834 4.340 -0.000 0.000 0.120 111 R C 1.458 177.761 176.300 0.006 0.000 0.681 111 R CA 1.142 57.246 56.100 0.007 0.000 1.259 111 R CB 0.527 30.831 30.300 0.006 0.000 1.619 111 R HN 0.446 nan 8.270 nan 0.000 0.452 112 A N -0.411 122.412 122.820 0.006 0.000 2.358 112 A HA 0.439 4.759 4.320 -0.000 0.000 0.223 112 A C 0.471 178.058 177.584 0.005 0.000 1.218 112 A CA 0.587 52.627 52.037 0.005 0.000 0.942 112 A CB 1.414 20.416 19.000 0.004 0.000 1.005 112 A HN 0.443 nan 8.150 nan 0.000 0.514 113 G N -0.770 108.033 108.800 0.006 0.000 3.541 113 G HA2 0.501 4.461 3.960 -0.000 0.000 0.236 113 G HA3 0.501 4.461 3.960 -0.000 0.000 0.236 113 G C -0.203 174.700 174.900 0.006 0.000 3.926 113 G CA 0.221 45.324 45.100 0.006 0.000 0.465 113 G HN 1.081 nan 8.290 nan 0.000 0.274 114 G N -0.527 108.278 108.800 0.007 0.000 2.733 114 G HA2 0.661 4.621 3.960 -0.000 0.000 0.289 114 G HA3 0.661 4.621 3.960 -0.000 0.000 0.289 114 G C -1.183 173.722 174.900 0.009 0.000 1.473 114 G CA -0.690 44.414 45.100 0.006 0.000 1.123 114 G HN 1.023 nan 8.290 nan 0.000 0.544 115 V N 4.162 124.082 119.914 0.009 0.000 2.629 115 V HA 0.213 4.333 4.120 -0.000 0.000 0.263 115 V C 0.286 176.386 176.094 0.010 0.000 0.959 115 V CA -0.624 61.685 62.300 0.015 0.000 0.869 115 V CB 1.124 32.958 31.823 0.018 0.000 1.060 115 V HN 0.905 nan 8.190 nan 0.000 0.474 116 L N 3.152 124.376 121.223 0.003 0.000 2.667 116 L HA 0.014 4.354 4.340 -0.000 0.000 0.296 116 L C 0.629 177.488 176.870 -0.018 0.000 1.252 116 L CA 1.085 55.909 54.840 -0.027 0.000 0.891 116 L CB 0.613 42.640 42.059 -0.052 0.000 1.141 116 L HN 0.802 nan 8.230 nan 0.000 0.501 117 Q N 3.421 123.197 119.800 -0.040 0.000 2.212 117 Q HA 0.202 4.542 4.340 -0.000 0.000 0.238 117 Q C -0.413 175.571 176.000 -0.027 0.000 0.955 117 Q CA -0.664 55.132 55.803 -0.013 0.000 0.906 117 Q CB 1.025 29.762 28.738 -0.003 0.000 1.215 117 Q HN 0.704 nan 8.270 nan 0.000 0.478 118 E N 3.529 123.751 120.200 0.038 0.000 2.341 118 E HA 0.167 4.517 4.350 -0.000 0.000 0.279 118 E C -0.308 176.343 176.600 0.085 0.000 1.395 118 E CA -0.111 56.338 56.400 0.082 0.000 1.648 118 E CB -0.316 29.464 29.700 0.134 0.000 1.524 118 E HN 0.543 nan 8.360 nan 0.000 0.462 119 I N 2.008 122.619 120.570 0.068 0.000 2.528 119 I HA 0.066 4.236 4.170 -0.000 0.000 0.276 119 I C -0.701 175.592 176.117 0.293 0.000 1.056 119 I CA -0.171 61.216 61.300 0.145 0.000 1.858 119 I CB -1.199 36.849 38.000 0.080 0.000 1.448 119 I HN 0.396 nan 8.210 nan 0.000 0.776 120 H N 0.522 119.636 119.070 0.073 0.000 4.034 120 H HA -0.060 4.496 4.556 -0.000 0.000 0.441 120 H C 0.681 176.103 175.328 0.157 0.000 1.402 120 H CA -0.255 55.863 56.048 0.117 0.000 1.584 120 H CB -0.701 29.138 29.762 0.127 0.000 1.740 120 H HN 0.363 nan 8.280 nan 0.000 0.506 121 R N 0.885 121.497 120.500 0.187 0.000 2.339 121 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 121 R C 0.091 176.482 176.300 0.151 0.000 1.018 121 R CA 1.256 57.526 56.100 0.284 0.000 1.036 121 R CB 0.140 30.537 30.300 0.161 0.000 0.899 121 R HN 0.611 nan 8.270 nan 0.000 0.473 122 D N -1.171 119.304 120.400 0.125 0.000 2.579 122 D HA 0.384 5.024 4.640 -0.000 0.000 0.257 122 D C -0.982 175.515 176.300 0.330 0.000 1.176 122 D CA -0.862 53.223 54.000 0.142 0.000 0.914 122 D CB 1.381 42.178 40.800 -0.005 0.000 1.431 122 D HN -0.095 nan 8.370 nan 0.000 0.454 123 I N 0.445 121.191 120.570 0.293 0.000 2.686 123 I HA 0.427 4.597 4.170 -0.000 0.000 0.295 123 I C -1.580 174.506 176.117 -0.052 0.000 1.114 123 I CA -1.288 60.137 61.300 0.209 0.000 1.038 123 I CB 1.812 39.889 38.000 0.128 0.000 1.238 123 I HN 0.573 nan 8.210 nan 0.000 0.420 124 L N 8.297 129.293 121.223 -0.377 0.000 2.485 124 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 124 L C -0.465 176.282 176.870 -0.205 0.000 1.207 124 L CA 0.643 55.154 54.840 -0.549 0.000 0.855 124 L CB 0.927 42.629 42.059 -0.595 0.000 1.114 124 L HN 0.471 nan 8.230 nan 0.000 0.485 125 V N 1.638 121.466 119.914 -0.143 0.000 3.181 125 V HA 0.632 4.752 4.120 -0.000 0.000 0.307 125 V C -1.000 175.067 176.094 -0.044 0.000 1.310 125 V CA -1.116 61.143 62.300 -0.068 0.000 1.067 125 V CB 1.827 33.627 31.823 -0.039 0.000 1.081 125 V HN 0.840 nan 8.190 nan 0.000 0.453 126 K N 1.164 121.547 120.400 -0.029 0.000 2.626 126 K HA 0.740 5.060 4.320 -0.000 0.000 0.223 126 K C -1.983 174.607 176.600 -0.018 0.000 0.992 126 K CA -0.361 55.916 56.287 -0.017 0.000 1.024 126 K CB 1.745 34.239 32.500 -0.010 0.000 1.225 126 K HN 0.844 nan 8.250 nan 0.000 0.498 127 V N 1.687 121.587 119.914 -0.023 0.000 2.960 127 V HA 0.475 4.595 4.120 -0.000 0.000 0.315 127 V C -0.735 175.341 176.094 -0.029 0.000 1.087 127 V CA -0.571 61.713 62.300 -0.026 0.000 0.982 127 V CB 2.262 34.066 31.823 -0.032 0.000 1.039 127 V HN 0.775 nan 8.190 nan 0.000 0.437 128 S N 3.735 119.420 115.700 -0.025 0.000 2.562 128 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 128 S C -1.942 172.638 174.600 -0.034 0.000 1.281 128 S CA -1.189 56.996 58.200 -0.024 0.000 1.045 128 S CB 1.531 64.723 63.200 -0.014 0.000 0.962 128 S HN 0.724 nan 8.310 nan 0.000 0.503 129 P HA -0.001 nan 4.420 nan 0.000 0.234 129 P C 0.613 177.894 177.300 -0.031 0.000 1.162 129 P CA 0.823 63.894 63.100 -0.048 0.000 0.759 129 P CB 0.119 31.787 31.700 -0.053 0.000 0.813 130 R N -0.953 119.532 120.500 -0.024 0.000 2.128 130 R HA 0.148 4.488 4.340 -0.000 0.000 0.211 130 R C 0.568 176.856 176.300 -0.021 0.000 1.067 130 R CA 0.641 56.730 56.100 -0.018 0.000 1.010 130 R CB -0.026 30.266 30.300 -0.014 0.000 0.922 130 R HN 0.233 nan 8.270 nan 0.000 0.457 131 N N 1.367 120.052 118.700 -0.024 0.000 2.914 131 N HA 0.229 4.969 4.740 -0.000 0.000 0.304 131 N C -0.905 174.585 175.510 -0.034 0.000 1.727 131 N CA -0.001 53.032 53.050 -0.028 0.000 0.986 131 N CB 1.188 39.659 38.487 -0.027 0.000 1.297 131 N HN 0.067 nan 8.380 nan 0.000 0.490 132 I N 2.238 122.788 120.570 -0.034 0.000 2.315 132 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 132 I C -1.088 175.002 176.117 -0.045 0.000 1.006 132 I CA -1.454 59.821 61.300 -0.040 0.000 1.265 132 I CB 0.978 38.954 38.000 -0.039 0.000 1.387 132 I HN 0.070 nan 8.210 nan 0.000 0.475 133 P HA 0.087 nan 4.420 nan 0.000 0.335 133 P C 0.194 177.461 177.300 -0.055 0.000 1.379 133 P CA 0.214 63.267 63.100 -0.078 0.000 0.794 133 P CB 1.032 32.656 31.700 -0.127 0.000 1.849 134 E N -2.278 117.903 120.200 -0.032 0.000 2.568 134 E HA 0.198 4.548 4.350 -0.000 0.000 0.220 134 E C -0.211 176.550 176.600 0.268 0.000 0.869 134 E CA -0.269 56.194 56.400 0.105 0.000 1.268 134 E CB 0.697 30.575 29.700 0.295 0.000 1.252 134 E HN 0.448 nan 8.360 nan 0.000 0.606 135 F N -1.531 118.388 119.950 -0.051 0.000 3.593 135 F HA 0.407 4.934 4.527 -0.000 0.000 0.323 135 F C -2.168 173.621 175.800 -0.018 0.000 1.006 135 F CA -1.274 56.702 58.000 -0.041 0.000 0.812 135 F CB 0.850 39.829 39.000 -0.036 0.000 1.650 135 F HN -0.264 nan 8.300 nan 0.000 0.449 136 I N 1.701 122.354 120.570 0.138 0.000 2.560 136 I HA 0.266 4.436 4.170 -0.000 0.000 0.283 136 I C -1.069 175.189 176.117 0.234 0.000 1.115 136 I CA -0.508 60.792 61.300 0.002 0.000 1.066 136 I CB 1.940 39.951 38.000 0.019 0.000 1.221 136 I HN 0.758 nan 8.210 nan 0.000 0.450 137 E N 6.361 126.705 120.200 0.241 0.000 2.342 137 E HA 0.741 5.091 4.350 -0.000 0.000 0.257 137 E C -0.750 175.952 176.600 0.170 0.000 1.150 137 E CA -0.512 56.065 56.400 0.295 0.000 0.926 137 E CB 1.597 31.512 29.700 0.359 0.000 1.074 137 E HN 0.245 nan 8.360 nan 0.000 0.449 138 V N -0.454 119.562 119.914 0.170 0.000 3.189 138 V HA 0.376 4.496 4.120 -0.000 0.000 0.312 138 V C -1.569 174.588 176.094 0.105 0.000 1.452 138 V CA -0.733 61.639 62.300 0.120 0.000 1.006 138 V CB 1.950 33.846 31.823 0.122 0.000 1.083 138 V HN 0.940 nan 8.190 nan 0.000 0.481 139 D N -0.212 120.234 120.400 0.077 0.000 2.668 139 D HA 0.225 4.865 4.640 -0.000 0.000 0.247 139 D C -0.655 175.671 176.300 0.042 0.000 1.268 139 D CA -0.181 53.855 54.000 0.060 0.000 0.842 139 D CB 0.911 41.736 40.800 0.042 0.000 1.399 139 D HN 0.325 nan 8.370 nan 0.000 0.530 140 V N 1.677 121.621 119.914 0.050 0.000 3.095 140 V HA 0.133 4.253 4.120 -0.000 0.000 0.388 140 V C 1.074 177.181 176.094 0.022 0.000 1.286 140 V CA 0.449 62.761 62.300 0.020 0.000 1.406 140 V CB -0.356 31.464 31.823 -0.006 0.000 1.363 140 V HN 0.548 nan 8.190 nan 0.000 0.532 141 S N 0.225 115.940 115.700 0.026 0.000 2.660 141 S HA 0.220 4.690 4.470 -0.000 0.000 0.223 141 S C 1.071 175.678 174.600 0.012 0.000 0.963 141 S CA 0.391 58.605 58.200 0.023 0.000 0.932 141 S CB 0.280 63.495 63.200 0.024 0.000 0.775 141 S HN 0.903 nan 8.310 nan 0.000 0.531 142 G N 1.290 110.093 108.800 0.005 0.000 4.341 142 G HA2 0.515 4.475 3.960 -0.000 0.000 0.251 142 G HA3 0.515 4.475 3.960 -0.000 0.000 0.251 142 G C -0.860 174.036 174.900 -0.007 0.000 1.036 142 G CA -0.364 44.736 45.100 -0.000 0.000 0.708 142 G HN 0.263 nan 8.290 nan 0.000 0.510 143 L N 1.247 122.464 121.223 -0.010 0.000 2.534 143 L HA 0.425 4.765 4.340 -0.000 0.000 0.259 143 L C -0.088 176.774 176.870 -0.014 0.000 1.108 143 L CA -0.614 54.216 54.840 -0.017 0.000 0.905 143 L CB 0.901 42.942 42.059 -0.029 0.000 1.138 143 L HN 0.279 nan 8.230 nan 0.000 0.475 144 E N 2.025 122.220 120.200 -0.009 0.000 4.495 144 E HA 0.273 4.623 4.350 -0.000 0.000 0.377 144 E C 0.941 177.538 176.600 -0.006 0.000 1.395 144 E CA -0.475 55.922 56.400 -0.005 0.000 2.229 144 E CB 0.698 30.397 29.700 -0.002 0.000 1.608 144 E HN 0.526 nan 8.360 nan 0.000 0.797 145 I N -0.720 119.849 120.570 -0.002 0.000 3.333 145 I HA 0.099 4.269 4.170 -0.000 0.000 0.320 145 I C 0.777 176.893 176.117 -0.000 0.000 1.031 145 I CA 0.842 62.141 61.300 -0.001 0.000 2.846 145 I CB -1.217 36.783 38.000 0.001 0.000 1.782 145 I HN 0.487 nan 8.210 nan 0.000 1.310 146 G N 2.569 111.368 108.800 -0.001 0.000 4.373 146 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.195 146 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.195 146 G C -0.193 174.708 174.900 0.001 0.000 1.377 146 G CA -0.442 44.659 45.100 0.002 0.000 0.858 146 G HN 0.430 nan 8.290 nan 0.000 0.307 147 D N 2.416 122.813 120.400 -0.005 0.000 2.451 147 D HA 0.462 5.102 4.640 -0.000 0.000 0.254 147 D C 1.042 177.330 176.300 -0.020 0.000 1.204 147 D CA 1.079 55.072 54.000 -0.011 0.000 0.896 147 D CB 1.177 41.967 40.800 -0.015 0.000 1.136 147 D HN 0.496 nan 8.370 nan 0.000 0.499 148 S N 2.718 118.406 115.700 -0.020 0.000 2.753 148 S HA 0.625 5.095 4.470 -0.000 0.000 0.302 148 S C 0.372 174.923 174.600 -0.082 0.000 1.104 148 S CA -0.752 57.431 58.200 -0.029 0.000 0.968 148 S CB 1.359 64.576 63.200 0.029 0.000 1.278 148 S HN 0.362 nan 8.310 nan 0.000 0.549 149 L N -0.644 120.521 121.223 -0.096 0.000 3.449 149 L HA 0.379 4.719 4.340 -0.000 0.000 0.347 149 L C 0.628 177.414 176.870 -0.139 0.000 1.333 149 L CA -0.291 54.461 54.840 -0.146 0.000 0.905 149 L CB -2.354 39.650 42.059 -0.093 0.000 1.348 149 L HN 1.046 nan 8.230 nan 0.000 0.611 150 H N 2.132 121.180 119.070 -0.036 0.000 2.650 150 H HA 0.098 4.654 4.556 -0.000 0.000 0.297 150 H C 1.449 176.756 175.328 -0.034 0.000 1.038 150 H CA 1.215 57.239 56.048 -0.040 0.000 1.103 150 H CB -1.126 28.611 29.762 -0.042 0.000 1.451 150 H HN 0.490 nan 8.280 nan 0.000 0.680 151 A N 0.124 123.056 122.820 0.187 0.000 2.630 151 A HA -0.048 4.272 4.320 -0.000 0.000 0.248 151 A C 1.046 178.638 177.584 0.013 0.000 1.149 151 A CA 0.649 52.759 52.037 0.121 0.000 0.859 151 A CB -0.570 18.491 19.000 0.101 0.000 1.073 151 A HN 0.727 nan 8.150 nan 0.000 0.525 152 S N 0.486 116.195 115.700 0.015 0.000 3.517 152 S HA 0.169 4.639 4.470 -0.000 0.000 0.284 152 S C -0.242 174.352 174.600 -0.010 0.000 1.260 152 S CA -0.302 57.899 58.200 0.003 0.000 0.975 152 S CB -1.010 62.193 63.200 0.004 0.000 1.540 152 S HN 0.478 nan 8.310 nan 0.000 0.506 153 D N 5.301 125.689 120.400 -0.020 0.000 3.071 153 D HA 0.224 4.864 4.640 -0.000 0.000 0.259 153 D C 0.135 176.429 176.300 -0.010 0.000 1.331 153 D CA -0.041 53.944 54.000 -0.026 0.000 0.861 153 D CB 0.264 41.035 40.800 -0.049 0.000 1.059 153 D HN 0.410 nan 8.370 nan 0.000 0.486 154 L N -0.791 120.430 121.223 -0.003 0.000 2.267 154 L HA 0.496 4.836 4.340 -0.000 0.000 0.264 154 L C 0.229 177.097 176.870 -0.004 0.000 1.021 154 L CA -1.137 53.705 54.840 0.004 0.000 0.861 154 L CB 1.525 43.592 42.059 0.015 0.000 1.443 154 L HN -0.317 nan 8.230 nan 0.000 0.475 155 K N 1.062 121.458 120.400 -0.007 0.000 2.339 155 K HA 0.602 4.922 4.320 -0.000 0.000 0.264 155 K C -1.837 174.744 176.600 -0.032 0.000 0.986 155 K CA -0.564 55.711 56.287 -0.020 0.000 0.866 155 K CB 0.934 33.420 32.500 -0.023 0.000 1.103 155 K HN 0.283 nan 8.250 nan 0.000 0.441 156 L N 6.616 127.819 121.223 -0.032 0.000 2.325 156 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 156 L C -1.834 175.008 176.870 -0.047 0.000 1.004 156 L CA -1.842 52.974 54.840 -0.039 0.000 0.823 156 L CB 0.891 42.934 42.059 -0.028 0.000 1.236 156 L HN 0.603 nan 8.230 nan 0.000 0.415 157 P HA 0.110 nan 4.420 nan 0.000 0.273 157 P C -2.642 174.631 177.300 -0.045 0.000 1.252 157 P CA -0.961 62.101 63.100 -0.062 0.000 0.809 157 P CB -0.474 31.177 31.700 -0.082 0.000 1.017 158 P HA 0.173 nan 4.420 nan 0.000 0.271 158 P C 0.818 178.101 177.300 -0.028 0.000 1.226 158 P CA 1.049 64.131 63.100 -0.030 0.000 0.765 158 P CB 0.000 31.683 31.700 -0.028 0.000 0.835 159 G N 1.572 110.358 108.800 -0.023 0.000 2.157 159 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.248 159 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.248 159 G C -0.073 174.813 174.900 -0.024 0.000 0.979 159 G CA -0.301 44.786 45.100 -0.021 0.000 0.650 159 G HN 0.522 nan 8.290 nan 0.000 0.529 160 V N 0.801 120.699 119.914 -0.027 0.000 2.417 160 V HA 0.732 4.852 4.120 -0.000 0.000 0.291 160 V C 0.165 176.245 176.094 -0.023 0.000 1.024 160 V CA -0.248 62.035 62.300 -0.028 0.000 0.861 160 V CB 1.742 33.543 31.823 -0.036 0.000 0.985 160 V HN 0.452 nan 8.190 nan 0.000 0.436 161 E N 3.568 123.755 120.200 -0.021 0.000 2.393 161 E HA 0.553 4.903 4.350 -0.000 0.000 0.273 161 E C -1.214 175.373 176.600 -0.020 0.000 0.918 161 E CA -0.906 55.483 56.400 -0.018 0.000 0.773 161 E CB 2.134 31.826 29.700 -0.014 0.000 1.275 161 E HN 0.397 nan 8.360 nan 0.000 0.451 162 L N 1.377 122.589 121.223 -0.018 0.000 2.456 162 L HA 0.265 4.605 4.340 -0.000 0.000 0.266 162 L C 0.614 177.466 176.870 -0.029 0.000 1.258 162 L CA 1.465 56.293 54.840 -0.021 0.000 0.823 162 L CB 0.570 42.620 42.059 -0.015 0.000 1.100 162 L HN 0.761 nan 8.230 nan 0.000 0.531 163 A N 0.256 123.052 122.820 -0.039 0.000 2.716 163 A HA 0.502 4.822 4.320 -0.000 0.000 0.197 163 A C -0.012 177.539 177.584 -0.056 0.000 1.118 163 A CA 0.084 52.092 52.037 -0.050 0.000 1.293 163 A CB -0.375 18.580 19.000 -0.075 0.000 1.198 163 A HN 0.393 nan 8.150 nan 0.000 0.506 164 V N -1.519 118.371 119.914 -0.039 0.000 5.031 164 V HA 0.358 4.478 4.120 -0.000 0.000 0.141 164 V C 1.743 177.824 176.094 -0.022 0.000 0.996 164 V CA 1.028 63.307 62.300 -0.035 0.000 1.362 164 V CB 0.573 32.372 31.823 -0.041 0.000 2.079 164 V HN 0.267 nan 8.190 nan 0.000 0.492 165 S N -0.603 115.088 115.700 -0.015 0.000 3.414 165 S HA 0.371 4.841 4.470 -0.000 0.000 0.193 165 S C -2.121 172.479 174.600 -0.000 0.000 0.825 165 S CA 0.089 58.285 58.200 -0.008 0.000 0.837 165 S CB -0.501 62.694 63.200 -0.009 0.000 0.940 165 S HN 0.534 nan 8.310 nan 0.000 0.639 166 P HA 0.487 nan 4.420 nan 0.000 0.279 166 P C -0.015 177.315 177.300 0.050 0.000 1.239 166 P CA 0.123 63.237 63.100 0.024 0.000 0.789 166 P CB 0.779 32.494 31.700 0.025 0.000 0.933 167 E N 0.271 120.517 120.200 0.077 0.000 1.314 167 E HA -0.057 4.293 4.350 -0.000 0.000 0.200 167 E C -0.403 176.216 176.600 0.031 0.000 0.874 167 E CA 0.043 56.503 56.400 0.099 0.000 0.958 167 E CB -0.279 29.407 29.700 -0.024 0.000 4.488 167 E HN 0.464 nan 8.360 nan 0.000 0.638 168 E N 2.775 122.979 120.200 0.007 0.000 2.415 168 E HA 0.098 4.448 4.350 -0.000 0.000 0.260 168 E C -0.135 176.474 176.600 0.015 0.000 1.016 168 E CA 0.595 56.962 56.400 -0.054 0.000 0.924 168 E CB 0.678 30.303 29.700 -0.125 0.000 0.961 168 E HN 0.251 nan 8.360 nan 0.000 0.459 169 T N 2.193 116.746 114.554 -0.002 0.000 2.932 169 T HA 0.140 4.490 4.350 -0.000 0.000 0.312 169 T C 1.268 175.969 174.700 0.001 0.000 1.071 169 T CA 0.094 62.230 62.100 0.061 0.000 1.128 169 T CB 0.340 69.222 68.868 0.025 0.000 0.984 169 T HN 0.521 nan 8.240 nan 0.000 0.549 170 I N -0.248 120.331 120.570 0.016 0.000 4.433 170 I HA 0.555 4.725 4.170 -0.000 0.000 0.322 170 I C 0.873 176.966 176.117 -0.040 0.000 1.284 170 I CA -0.598 60.717 61.300 0.025 0.000 1.269 170 I CB 0.247 38.262 38.000 0.026 0.000 1.219 170 I HN 0.808 nan 8.210 nan 0.000 0.436 171 A N 1.860 124.612 122.820 -0.113 0.000 2.364 171 A HA 0.746 5.066 4.320 -0.000 0.000 0.303 171 A C -0.175 177.311 177.584 -0.163 0.000 1.078 171 A CA -0.131 51.776 52.037 -0.218 0.000 0.970 171 A CB -0.299 18.347 19.000 -0.589 0.000 1.497 171 A HN 0.229 nan 8.150 nan 0.000 0.376 172 A N 0.913 123.683 122.820 -0.084 0.000 2.523 172 A HA 0.828 5.148 4.320 -0.000 0.000 0.251 172 A C 0.245 177.797 177.584 -0.054 0.000 1.706 172 A CA 0.302 52.308 52.037 -0.051 0.000 0.847 172 A CB 0.214 19.203 19.000 -0.018 0.000 1.571 172 A HN 1.795 nan 8.150 nan 0.000 0.625 173 V N -0.313 119.585 119.914 -0.028 0.000 2.766 173 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 173 V C -0.365 175.725 176.094 -0.007 0.000 1.237 173 V CA -0.261 62.028 62.300 -0.019 0.000 0.934 173 V CB 0.763 32.574 31.823 -0.019 0.000 1.068 173 V HN 1.145 nan 8.190 nan 0.000 0.451 174 V N 3.118 123.031 119.914 -0.002 0.000 3.302 174 V HA 0.834 4.954 4.120 -0.000 0.000 0.316 174 V C -2.551 173.545 176.094 0.003 0.000 1.111 174 V CA -2.603 59.698 62.300 0.002 0.000 1.029 174 V CB 1.480 33.305 31.823 0.004 0.000 1.170 174 V HN 0.641 nan 8.190 nan 0.000 0.452 175 P HA 0.426 nan 4.420 nan 0.000 0.277 175 P C -2.405 174.899 177.300 0.006 0.000 1.240 175 P CA -1.015 62.088 63.100 0.005 0.000 0.798 175 P CB -0.070 31.633 31.700 0.004 0.000 0.979 176 P HA 0.237 nan 4.420 nan 0.000 0.318 176 P C -0.171 177.133 177.300 0.006 0.000 1.309 176 P CA 0.197 63.300 63.100 0.006 0.000 0.736 176 P CB 1.394 33.098 31.700 0.006 0.000 1.440 177 E N -1.209 118.994 120.200 0.006 0.000 3.423 177 E HA 0.380 4.730 4.350 -0.000 0.000 0.222 177 E C -0.102 176.501 176.600 0.005 0.000 1.236 177 E CA 0.265 56.668 56.400 0.006 0.000 1.137 177 E CB 0.117 29.821 29.700 0.006 0.000 3.049 177 E HN 0.694 nan 8.360 nan 0.000 0.608 178 D N 0.000 120.403 120.400 0.005 0.000 6.856 178 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 178 D CA 0.000 nan 54.000 nan 0.000 0.868 178 D CB 0.000 nan 40.800 nan 0.000 0.688 178 D HN 0.000 nan 8.370 nan 0.000 0.683