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 2j03_1_Z DATA FIRST_RESID 3 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.882 175.900 -0.030 0.000 1.272 3 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 3 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 4 R N 1.709 122.278 120.500 0.115 0.000 2.663 4 R HA 0.812 5.152 4.340 -0.000 0.000 0.267 4 R C -2.069 174.237 176.300 0.010 0.000 1.038 4 R CA -1.015 55.104 56.100 0.032 0.000 0.886 4 R CB 3.019 33.315 30.300 -0.006 0.000 1.249 4 R HN 0.628 nan 8.270 nan 0.000 0.463 5 L N 1.303 122.507 121.223 -0.032 0.000 2.469 5 L HA 0.472 4.812 4.340 -0.000 0.000 0.256 5 L C -1.136 175.702 176.870 -0.054 0.000 1.006 5 L CA -1.231 53.594 54.840 -0.025 0.000 0.832 5 L CB 2.623 44.679 42.059 -0.005 0.000 1.421 5 L HN 0.393 nan 8.230 nan 0.000 0.410 6 K N 2.132 122.533 120.400 0.002 0.000 2.315 6 K HA 0.361 4.681 4.320 -0.000 0.000 0.291 6 K C -0.173 176.452 176.600 0.041 0.000 1.074 6 K CA 0.157 56.457 56.287 0.022 0.000 0.936 6 K CB 0.921 33.533 32.500 0.187 0.000 1.049 6 K HN 0.513 nan 8.250 nan 0.000 0.471 7 A N 4.805 127.560 122.820 -0.108 0.000 2.838 7 A HA 0.258 4.578 4.320 -0.000 0.000 0.337 7 A C -0.958 176.519 177.584 -0.180 0.000 1.383 7 A CA -0.711 51.222 52.037 -0.172 0.000 0.985 7 A CB -0.322 18.475 19.000 -0.338 0.000 1.157 7 A HN 0.546 nan 8.150 nan 0.000 0.497 8 Y N 0.055 120.101 120.300 -0.423 0.000 2.810 8 Y HA -0.053 4.497 4.550 -0.000 0.000 0.332 8 Y C 0.558 176.395 175.900 -0.105 0.000 1.243 8 Y CA 0.366 58.287 58.100 -0.299 0.000 1.537 8 Y CB -0.271 37.926 38.460 -0.438 0.000 1.265 8 Y HN 0.567 nan 8.280 nan 0.000 0.572 9 Y N 4.123 124.497 120.300 0.123 0.000 2.784 9 Y HA -0.027 4.523 4.550 -0.000 0.000 0.355 9 Y C 1.177 177.260 175.900 0.305 0.000 1.198 9 Y CA 0.054 58.252 58.100 0.163 0.000 1.588 9 Y CB 0.031 38.546 38.460 0.091 0.000 1.220 9 Y HN 0.439 nan 8.280 nan 0.000 0.517 10 R N 3.415 124.236 120.500 0.535 0.000 2.421 10 R HA -0.055 4.285 4.340 -0.000 0.000 0.305 10 R C 0.307 176.756 176.300 0.248 0.000 1.039 10 R CA -0.129 56.231 56.100 0.433 0.000 1.003 10 R CB 0.643 31.154 30.300 0.352 0.000 0.959 10 R HN 0.714 nan 8.270 nan 0.000 0.427 11 E N 2.514 122.801 120.200 0.146 0.000 2.516 11 E HA 0.051 4.401 4.350 -0.000 0.000 0.199 11 E C 0.699 177.334 176.600 0.059 0.000 1.069 11 E CA 0.859 57.315 56.400 0.093 0.000 0.876 11 E CB 0.186 29.920 29.700 0.056 0.000 0.843 11 E HN 0.939 nan 8.360 nan 0.000 0.530 12 G N 1.337 110.165 108.800 0.047 0.000 2.462 12 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.283 12 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.283 12 G C -0.644 174.257 174.900 0.003 0.000 1.043 12 G CA 0.149 45.270 45.100 0.034 0.000 1.300 12 G HN 0.227 nan 8.290 nan 0.000 0.518 13 E N 0.276 120.457 120.200 -0.032 0.000 2.311 13 E HA 0.438 4.788 4.350 -0.000 0.000 0.281 13 E C 0.136 176.706 176.600 -0.051 0.000 0.905 13 E CA -1.065 55.314 56.400 -0.034 0.000 0.778 13 E CB 1.395 31.076 29.700 -0.031 0.000 1.240 13 E HN 0.401 nan 8.360 nan 0.000 0.410 14 K N 1.451 121.831 120.400 -0.035 0.000 3.393 14 K HA -0.148 4.172 4.320 -0.000 0.000 0.272 14 K C -2.249 174.327 176.600 -0.040 0.000 1.004 14 K CA -0.105 56.161 56.287 -0.035 0.000 0.764 14 K CB -1.013 31.463 32.500 -0.039 0.000 1.373 14 K HN 0.354 nan 8.250 nan 0.000 0.458 15 P HA -0.304 nan 4.420 nan 0.000 0.220 15 P C 1.309 178.597 177.300 -0.020 0.000 1.144 15 P CA 1.997 65.087 63.100 -0.016 0.000 0.808 15 P CB 0.126 31.827 31.700 0.002 0.000 0.763 16 S N -1.664 114.022 115.700 -0.024 0.000 2.404 16 S HA 0.060 4.530 4.470 -0.000 0.000 0.223 16 S C 2.086 176.669 174.600 -0.027 0.000 1.040 16 S CA 0.617 58.804 58.200 -0.021 0.000 0.957 16 S CB -1.236 61.953 63.200 -0.018 0.000 0.826 16 S HN 0.110 nan 8.310 nan 0.000 0.491 17 A N 2.351 125.150 122.820 -0.036 0.000 1.892 17 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 17 A C 2.212 179.765 177.584 -0.050 0.000 1.188 17 A CA 1.947 53.960 52.037 -0.041 0.000 0.631 17 A CB -1.067 17.904 19.000 -0.049 0.000 0.822 17 A HN 0.497 nan 8.150 nan 0.000 0.447 18 L N -0.592 120.587 121.223 -0.074 0.000 2.017 18 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 18 L C 2.549 179.399 176.870 -0.034 0.000 1.073 18 L CA 2.056 56.846 54.840 -0.084 0.000 0.745 18 L CB -0.929 41.044 42.059 -0.143 0.000 0.894 18 L HN 0.292 nan 8.230 nan 0.000 0.432 19 R N -0.264 120.221 120.500 -0.025 0.000 2.136 19 R HA -0.279 4.061 4.340 -0.000 0.000 0.242 19 R C 2.445 178.740 176.300 -0.008 0.000 1.131 19 R CA 2.281 58.374 56.100 -0.013 0.000 0.937 19 R CB -0.631 29.662 30.300 -0.012 0.000 0.863 19 R HN 0.340 nan 8.270 nan 0.000 0.435 20 R N 0.546 121.040 120.500 -0.011 0.000 2.075 20 R HA -0.138 4.202 4.340 -0.000 0.000 0.230 20 R C 2.341 178.638 176.300 -0.004 0.000 1.140 20 R CA 1.681 57.777 56.100 -0.006 0.000 0.928 20 R CB -0.532 29.763 30.300 -0.008 0.000 0.834 20 R HN 0.267 nan 8.270 nan 0.000 0.429 21 A N -0.258 122.557 122.820 -0.009 0.000 1.944 21 A HA -0.146 4.174 4.320 -0.000 0.000 0.222 21 A C 1.446 179.031 177.584 0.002 0.000 1.237 21 A CA 2.160 54.194 52.037 -0.006 0.000 0.668 21 A CB -0.989 18.002 19.000 -0.016 0.000 0.830 21 A HN 0.833 nan 8.150 nan 0.000 0.471 22 G N -2.393 106.411 108.800 0.007 0.000 2.511 22 G HA2 0.180 4.140 3.960 -0.000 0.000 0.205 22 G HA3 0.180 4.140 3.960 -0.000 0.000 0.205 22 G C -0.691 174.228 174.900 0.033 0.000 1.098 22 G CA -0.058 45.052 45.100 0.016 0.000 0.812 22 G HN 0.355 nan 8.290 nan 0.000 0.497 23 K N 0.608 121.034 120.400 0.043 0.000 2.615 23 K HA 0.377 4.697 4.320 -0.000 0.000 0.249 23 K C -0.666 175.984 176.600 0.083 0.000 0.977 23 K CA -0.691 55.665 56.287 0.115 0.000 0.833 23 K CB 2.437 35.029 32.500 0.154 0.000 1.208 23 K HN 0.353 nan 8.250 nan 0.000 0.443 24 L N 5.661 126.922 121.223 0.064 0.000 2.295 24 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 24 L C -2.072 174.795 176.870 -0.004 0.000 1.079 24 L CA -1.521 53.298 54.840 -0.035 0.000 0.830 24 L CB 0.894 42.846 42.059 -0.180 0.000 1.200 24 L HN 0.239 nan 8.230 nan 0.000 0.438 25 P HA 0.287 nan 4.420 nan 0.000 0.269 25 P C -0.395 176.777 177.300 -0.214 0.000 1.215 25 P CA 0.022 63.143 63.100 0.034 0.000 0.780 25 P CB 1.389 33.140 31.700 0.084 0.000 0.898 26 G N -0.185 108.514 108.800 -0.169 0.000 2.488 26 G HA2 0.528 4.488 3.960 -0.000 0.000 0.301 26 G HA3 0.528 4.488 3.960 -0.000 0.000 0.301 26 G C -1.477 173.445 174.900 0.038 0.000 1.339 26 G CA -0.480 44.304 45.100 -0.526 0.000 0.803 26 G HN 0.379 nan 8.290 nan 0.000 0.482 27 V N -0.468 119.518 119.914 0.120 0.000 3.105 27 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 27 V C -0.161 176.106 176.094 0.289 0.000 1.282 27 V CA -0.642 61.826 62.300 0.281 0.000 1.065 27 V CB 1.934 34.000 31.823 0.405 0.000 1.136 27 V HN 1.318 nan 8.190 nan 0.000 0.469 28 M N 1.283 121.052 119.600 0.282 0.000 2.490 28 M HA 0.812 5.292 4.480 -0.000 0.000 0.286 28 M C -1.830 174.606 176.300 0.227 0.000 1.185 28 M CA -0.584 54.797 55.300 0.135 0.000 0.912 28 M CB 2.309 34.965 32.600 0.094 0.000 1.744 28 M HN 0.895 nan 8.290 nan 0.000 0.494 29 Y N -0.601 119.834 120.300 0.225 0.000 2.661 29 Y HA 0.754 5.304 4.550 -0.000 0.000 0.339 29 Y C -2.153 173.951 175.900 0.339 0.000 1.186 29 Y CA -1.160 57.062 58.100 0.204 0.000 1.137 29 Y CB 0.660 39.190 38.460 0.115 0.000 1.354 29 Y HN 1.051 nan 8.280 nan 0.000 0.469 30 N N 0.683 119.668 118.700 0.476 0.000 2.853 30 N HA 0.271 5.011 4.740 -0.000 0.000 0.258 30 N C -0.272 175.382 175.510 0.239 0.000 1.444 30 N CA -1.005 52.354 53.050 0.515 0.000 0.837 30 N CB 1.510 40.208 38.487 0.352 0.000 1.489 30 N HN 0.892 nan 8.380 nan 0.000 0.529 31 R N -0.839 119.703 120.500 0.069 0.000 2.447 31 R HA -0.034 4.306 4.340 -0.000 0.000 0.215 31 R C 0.273 176.353 176.300 -0.366 0.000 1.130 31 R CA 1.348 57.336 56.100 -0.186 0.000 1.075 31 R CB -0.680 29.435 30.300 -0.308 0.000 0.824 31 R HN 0.516 nan 8.270 nan 0.000 0.484 32 H N -1.069 118.090 119.070 0.148 0.000 1.920 32 H HA 0.187 4.743 4.556 -0.000 0.000 0.186 32 H C 0.496 175.895 175.328 0.118 0.000 0.924 32 H CA -0.247 55.868 56.048 0.111 0.000 1.039 32 H CB -0.611 29.206 29.762 0.091 0.000 1.126 32 H HN 0.104 nan 8.280 nan 0.000 0.379 33 L N 1.598 122.986 121.223 0.275 0.000 2.505 33 L HA 0.304 4.644 4.340 -0.000 0.000 0.226 33 L C 0.271 177.276 176.870 0.224 0.000 1.211 33 L CA 0.191 55.160 54.840 0.215 0.000 0.828 33 L CB 0.324 42.498 42.059 0.193 0.000 1.331 33 L HN 0.428 nan 8.230 nan 0.000 0.513 34 N N 0.998 119.828 118.700 0.216 0.000 4.007 34 N HA 0.062 4.802 4.740 -0.000 0.000 0.141 34 N C -1.685 173.950 175.510 0.209 0.000 1.418 34 N CA -0.371 52.819 53.050 0.232 0.000 1.130 34 N CB 0.299 38.884 38.487 0.163 0.000 1.740 34 N HN 0.521 nan 8.380 nan 0.000 0.731 35 R N 1.158 121.794 120.500 0.227 0.000 2.778 35 R HA 0.433 4.773 4.340 -0.000 0.000 0.277 35 R C -0.083 176.348 176.300 0.219 0.000 0.977 35 R CA -0.650 55.591 56.100 0.235 0.000 0.950 35 R CB 1.584 32.070 30.300 0.311 0.000 1.165 35 R HN 0.224 nan 8.270 nan 0.000 0.474 36 K N 1.946 122.487 120.400 0.235 0.000 2.292 36 K HA 0.219 4.539 4.320 -0.000 0.000 0.290 36 K C 0.309 177.048 176.600 0.232 0.000 1.083 36 K CA -0.216 56.203 56.287 0.221 0.000 0.918 36 K CB 0.543 33.162 32.500 0.198 0.000 1.089 36 K HN 0.321 nan 8.250 nan 0.000 0.473 37 V N 0.906 120.932 119.914 0.186 0.000 3.285 37 V HA 0.642 4.762 4.120 -0.000 0.000 0.302 37 V C -0.862 175.409 176.094 0.294 0.000 1.247 37 V CA -1.185 61.206 62.300 0.151 0.000 1.035 37 V CB 0.879 32.685 31.823 -0.029 0.000 1.223 37 V HN 0.776 nan 8.190 nan 0.000 0.475 38 Y N -0.608 119.722 120.300 0.050 0.000 2.125 38 Y HA 0.592 5.142 4.550 -0.000 0.000 0.312 38 Y C -0.941 174.992 175.900 0.055 0.000 1.227 38 Y CA -0.821 57.302 58.100 0.037 0.000 1.527 38 Y CB -0.285 38.192 38.460 0.028 0.000 1.308 38 Y HN 0.870 nan 8.280 nan 0.000 0.375 39 V N -0.133 119.771 119.914 -0.017 0.000 3.751 39 V HA 0.500 4.620 4.120 -0.000 0.000 0.274 39 V C -0.075 176.000 176.094 -0.032 0.000 0.960 39 V CA 0.136 62.420 62.300 -0.027 0.000 0.960 39 V CB 1.495 33.460 31.823 0.236 0.000 1.244 39 V HN 0.907 nan 8.190 nan 0.000 0.417 40 D N -0.952 119.468 120.400 0.033 0.000 2.217 40 D HA 0.347 4.987 4.640 -0.000 0.000 0.243 40 D C 0.905 177.270 176.300 0.107 0.000 1.054 40 D CA -0.441 53.578 54.000 0.033 0.000 0.838 40 D CB 1.825 42.616 40.800 -0.016 0.000 1.162 40 D HN 0.607 nan 8.370 nan 0.000 0.472 41 L N 2.947 124.211 121.223 0.068 0.000 2.021 41 L HA -0.264 4.076 4.340 -0.000 0.000 0.244 41 L C 2.589 179.544 176.870 0.142 0.000 1.094 41 L CA 1.367 56.253 54.840 0.076 0.000 0.842 41 L CB -1.079 41.008 42.059 0.046 0.000 0.921 41 L HN 0.382 nan 8.230 nan 0.000 0.435 42 V N -0.009 119.966 119.914 0.103 0.000 2.277 42 V HA -0.380 3.740 4.120 -0.000 0.000 0.253 42 V C 2.416 178.586 176.094 0.127 0.000 1.067 42 V CA 2.546 64.909 62.300 0.105 0.000 1.047 42 V CB -0.507 31.357 31.823 0.068 0.000 0.649 42 V HN 0.565 nan 8.190 nan 0.000 0.447 43 E N -1.218 119.052 120.200 0.116 0.000 2.209 43 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 43 E C 1.897 178.590 176.600 0.156 0.000 0.993 43 E CA 1.683 58.149 56.400 0.111 0.000 0.819 43 E CB -0.261 29.491 29.700 0.087 0.000 0.745 43 E HN 0.810 nan 8.360 nan 0.000 0.477 44 F N 1.627 121.615 119.950 0.062 0.000 2.219 44 F HA -0.094 4.433 4.527 -0.000 0.000 0.294 44 F C 1.763 177.645 175.800 0.136 0.000 1.086 44 F CA 0.989 59.043 58.000 0.090 0.000 1.330 44 F CB 0.034 39.069 39.000 0.057 0.000 1.047 44 F HN -0.162 nan 8.300 nan 0.000 0.495 45 D N 0.929 121.534 120.400 0.342 0.000 2.349 45 D HA -0.269 4.371 4.640 -0.000 0.000 0.215 45 D C 2.106 178.474 176.300 0.113 0.000 1.075 45 D CA 2.081 56.236 54.000 0.259 0.000 0.934 45 D CB -0.460 40.455 40.800 0.192 0.000 1.234 45 D HN 0.151 nan 8.370 nan 0.000 0.492 46 K N -0.358 120.093 120.400 0.085 0.000 2.054 46 K HA -0.287 4.033 4.320 -0.000 0.000 0.227 46 K C 2.129 178.755 176.600 0.044 0.000 1.019 46 K CA 2.389 58.711 56.287 0.058 0.000 0.978 46 K CB -0.927 31.606 32.500 0.055 0.000 0.782 46 K HN 0.071 nan 8.250 nan 0.000 0.454 47 V N 0.887 120.808 119.914 0.011 0.000 2.215 47 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 47 V C 1.974 178.023 176.094 -0.075 0.000 1.054 47 V CA 2.369 64.670 62.300 0.002 0.000 1.012 47 V CB -0.691 31.061 31.823 -0.118 0.000 0.639 47 V HN 0.327 nan 8.190 nan 0.000 0.448 48 F N 0.635 120.323 119.950 -0.437 0.000 2.043 48 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 48 F C 2.852 178.567 175.800 -0.142 0.000 1.118 48 F CA 2.146 59.928 58.000 -0.363 0.000 1.202 48 F CB -0.187 38.604 39.000 -0.348 0.000 0.965 48 F HN -0.035 nan 8.300 nan 0.000 0.482 49 R N -0.024 120.390 120.500 -0.143 0.000 2.136 49 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 49 R C 2.212 178.404 176.300 -0.179 0.000 1.131 49 R CA 2.416 58.399 56.100 -0.194 0.000 0.937 49 R CB -0.812 29.468 30.300 -0.034 0.000 0.863 49 R HN 0.527 nan 8.270 nan 0.000 0.435 50 Q N -0.411 119.349 119.800 -0.066 0.000 1.916 50 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 50 Q C 2.294 178.247 176.000 -0.079 0.000 0.983 50 Q CA 1.353 57.162 55.803 0.009 0.000 0.846 50 Q CB -0.282 28.560 28.738 0.174 0.000 0.909 50 Q HN 0.355 nan 8.270 nan 0.000 0.427 51 A N 0.909 123.566 122.820 -0.272 0.000 1.842 51 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 51 A C 1.129 178.533 177.584 -0.301 0.000 1.206 51 A CA 1.397 53.072 52.037 -0.603 0.000 0.630 51 A CB -0.899 17.405 19.000 -1.160 0.000 0.839 51 A HN 0.440 nan 8.150 nan 0.000 0.447 52 S N -2.443 113.026 115.700 -0.386 0.000 3.795 52 S HA -0.167 4.303 4.470 -0.000 0.000 0.682 52 S C 0.454 174.949 174.600 -0.175 0.000 1.792 52 S CA 0.346 58.162 58.200 -0.639 0.000 1.892 52 S CB -0.954 61.829 63.200 -0.694 0.000 0.343 52 S HN 1.966 nan 8.310 nan 0.000 1.341 53 I N 2.048 122.573 120.570 -0.075 0.000 3.386 53 I HA 0.104 4.274 4.170 -0.000 0.000 0.322 53 I C 1.019 176.898 176.117 -0.397 0.000 1.117 53 I CA 1.153 62.376 61.300 -0.127 0.000 1.212 53 I CB -2.193 35.734 38.000 -0.121 0.000 0.989 53 I HN 0.621 nan 8.210 nan 0.000 0.572 54 H N -0.422 118.547 119.070 -0.167 0.000 2.657 54 H HA 0.334 4.890 4.556 -0.000 0.000 0.262 54 H C 0.394 175.479 175.328 -0.404 0.000 0.965 54 H CA 0.286 56.145 56.048 -0.314 0.000 1.184 54 H CB 0.449 29.924 29.762 -0.478 0.000 1.443 54 H HN 0.467 nan 8.280 nan 0.000 0.462 55 H N 0.081 119.176 119.070 0.042 0.000 2.713 55 H HA 0.350 4.906 4.556 -0.000 0.000 0.340 55 H C -0.115 175.205 175.328 -0.013 0.000 1.271 55 H CA -0.822 55.228 56.048 0.003 0.000 1.306 55 H CB 1.546 31.281 29.762 -0.044 0.000 1.839 55 H HN -0.186 nan 8.280 nan 0.000 0.627 56 V N 2.937 122.949 119.914 0.164 0.000 2.465 56 V HA 0.109 4.229 4.120 -0.000 0.000 0.279 56 V C 0.211 176.361 176.094 0.093 0.000 1.045 56 V CA -0.459 61.898 62.300 0.095 0.000 0.938 56 V CB 0.799 32.665 31.823 0.071 0.000 0.986 56 V HN 0.359 nan 8.190 nan 0.000 0.467 57 I N 5.702 126.314 120.570 0.069 0.000 2.355 57 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 57 I C -0.088 176.034 176.117 0.007 0.000 0.999 57 I CA -0.685 60.653 61.300 0.063 0.000 1.163 57 I CB 1.425 39.474 38.000 0.082 0.000 1.316 57 I HN 0.226 nan 8.210 nan 0.000 0.454 58 V N 7.163 127.075 119.914 -0.004 0.000 2.385 58 V HA 0.338 4.458 4.120 -0.000 0.000 0.269 58 V C 0.622 176.656 176.094 -0.099 0.000 1.043 58 V CA -0.518 61.750 62.300 -0.052 0.000 0.906 58 V CB 1.409 33.211 31.823 -0.034 0.000 0.995 58 V HN 0.481 nan 8.190 nan 0.000 0.467 59 L N 4.536 125.655 121.223 -0.174 0.000 2.439 59 L HA 0.469 4.809 4.340 -0.000 0.000 0.261 59 L C 0.405 177.169 176.870 -0.177 0.000 1.153 59 L CA -0.242 54.455 54.840 -0.238 0.000 0.808 59 L CB 0.771 42.595 42.059 -0.391 0.000 1.126 59 L HN 0.629 nan 8.230 nan 0.000 0.460 60 E N 2.648 122.742 120.200 -0.177 0.000 2.267 60 E HA 0.347 4.697 4.350 -0.000 0.000 0.248 60 E C -0.935 175.554 176.600 -0.184 0.000 0.899 60 E CA -0.393 55.919 56.400 -0.148 0.000 0.764 60 E CB 1.580 31.212 29.700 -0.114 0.000 1.227 60 E HN 0.400 nan 8.360 nan 0.000 0.421 61 L N 2.934 124.058 121.223 -0.165 0.000 2.473 61 L HA 0.071 4.411 4.340 -0.000 0.000 0.265 61 L C -1.335 175.460 176.870 -0.125 0.000 1.243 61 L CA -1.272 53.478 54.840 -0.150 0.000 0.822 61 L CB 0.024 42.069 42.059 -0.023 0.000 1.101 61 L HN 0.306 nan 8.230 nan 0.000 0.507 62 P HA -0.055 nan 4.420 nan 0.000 0.239 62 P C -0.561 176.706 177.300 -0.056 0.000 1.184 62 P CA 1.107 64.124 63.100 -0.139 0.000 0.760 62 P CB 0.191 31.836 31.700 -0.091 0.000 0.884 63 D N -0.950 119.446 120.400 -0.008 0.000 2.441 63 D HA 0.227 4.867 4.640 -0.000 0.000 0.287 63 D C 1.365 177.659 176.300 -0.010 0.000 1.198 63 D CA -0.076 53.922 54.000 -0.002 0.000 0.894 63 D CB 0.718 41.531 40.800 0.022 0.000 1.070 63 D HN -0.004 nan 8.370 nan 0.000 0.499 64 G N 2.003 110.784 108.800 -0.032 0.000 3.815 64 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.223 64 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.223 64 G C 0.649 175.528 174.900 -0.036 0.000 1.393 64 G CA 0.196 45.276 45.100 -0.032 0.000 1.209 64 G HN 0.500 nan 8.290 nan 0.000 0.635 65 Q N 1.087 120.875 119.800 -0.019 0.000 3.606 65 Q HA 0.067 4.407 4.340 -0.000 0.000 0.396 65 Q C 0.494 176.462 176.000 -0.052 0.000 1.067 65 Q CA 1.581 57.371 55.803 -0.021 0.000 1.141 65 Q CB -0.320 28.423 28.738 0.008 0.000 1.221 65 Q HN 1.377 nan 8.270 nan 0.000 0.542 66 S N 2.185 117.856 115.700 -0.050 0.000 2.664 66 S HA 0.561 5.031 4.470 -0.000 0.000 0.262 66 S C -0.679 173.884 174.600 -0.062 0.000 1.229 66 S CA -0.987 57.176 58.200 -0.063 0.000 1.151 66 S CB 0.467 63.637 63.200 -0.050 0.000 1.054 66 S HN 0.303 nan 8.310 nan 0.000 0.483 67 L N 3.721 124.893 121.223 -0.084 0.000 2.295 67 L HA 0.620 4.960 4.340 -0.000 0.000 0.285 67 L C -2.334 174.484 176.870 -0.086 0.000 1.035 67 L CA -2.180 52.612 54.840 -0.079 0.000 0.806 67 L CB 0.597 42.603 42.059 -0.087 0.000 1.214 67 L HN 0.372 nan 8.230 nan 0.000 0.426 68 P HA 0.186 nan 4.420 nan 0.000 0.281 68 P C -0.637 176.615 177.300 -0.081 0.000 1.286 68 P CA -0.147 62.917 63.100 -0.061 0.000 0.772 68 P CB 0.884 32.551 31.700 -0.055 0.000 0.862 69 T N 1.685 116.209 114.554 -0.051 0.000 2.864 69 T HA 0.809 5.159 4.350 -0.000 0.000 0.289 69 T C -0.603 174.136 174.700 0.065 0.000 1.082 69 T CA -0.827 61.265 62.100 -0.015 0.000 1.009 69 T CB 1.220 70.101 68.868 0.022 0.000 1.234 69 T HN 0.203 nan 8.240 nan 0.000 0.526 70 L N 0.260 121.559 121.223 0.127 0.000 2.415 70 L HA 0.696 5.036 4.340 -0.000 0.000 0.256 70 L C -0.926 176.037 176.870 0.155 0.000 1.010 70 L CA -1.573 53.350 54.840 0.139 0.000 0.826 70 L CB 2.470 44.591 42.059 0.103 0.000 1.405 70 L HN 0.484 nan 8.230 nan 0.000 0.410 71 V N 1.858 121.811 119.914 0.064 0.000 2.406 71 V HA 0.340 4.460 4.120 -0.000 0.000 0.272 71 V C 0.801 176.852 176.094 -0.072 0.000 1.043 71 V CA -0.425 61.813 62.300 -0.103 0.000 0.915 71 V CB 1.252 32.961 31.823 -0.191 0.000 0.988 71 V HN 0.692 nan 8.190 nan 0.000 0.466 72 R N 2.313 122.758 120.500 -0.092 0.000 2.156 72 R HA 0.229 4.569 4.340 -0.000 0.000 0.207 72 R C 0.520 176.769 176.300 -0.085 0.000 1.040 72 R CA 0.486 56.548 56.100 -0.063 0.000 1.013 72 R CB 0.413 30.684 30.300 -0.049 0.000 0.931 72 R HN 0.806 nan 8.270 nan 0.000 0.465 73 Q N -0.082 119.656 119.800 -0.103 0.000 2.327 73 Q HA 0.288 4.628 4.340 -0.000 0.000 0.265 73 Q C -1.980 173.943 176.000 -0.129 0.000 0.993 73 Q CA -0.332 55.420 55.803 -0.085 0.000 0.885 73 Q CB 2.473 31.192 28.738 -0.032 0.000 1.379 73 Q HN -0.140 nan 8.270 nan 0.000 0.408 74 V N 4.196 124.036 119.914 -0.122 0.000 2.444 74 V HA 0.441 4.561 4.120 -0.000 0.000 0.294 74 V C -0.605 175.442 176.094 -0.079 0.000 1.022 74 V CA -0.839 61.363 62.300 -0.164 0.000 0.850 74 V CB 1.856 33.546 31.823 -0.222 0.000 0.992 74 V HN 0.722 nan 8.190 nan 0.000 0.426 75 N N 5.243 123.913 118.700 -0.051 0.000 2.518 75 N HA 0.597 5.337 4.740 -0.000 0.000 0.283 75 N C -0.890 174.602 175.510 -0.030 0.000 1.119 75 N CA -0.276 52.758 53.050 -0.027 0.000 0.983 75 N CB 2.187 40.667 38.487 -0.012 0.000 1.139 75 N HN 0.482 nan 8.380 nan 0.000 0.465 76 L N 0.663 121.874 121.223 -0.019 0.000 2.362 76 L HA 0.283 4.623 4.340 -0.000 0.000 0.271 76 L C -0.056 176.808 176.870 -0.009 0.000 1.002 76 L CA -1.007 53.826 54.840 -0.011 0.000 0.818 76 L CB 1.898 43.959 42.059 0.002 0.000 1.298 76 L HN 0.389 nan 8.230 nan 0.000 0.420 77 D N 2.902 123.298 120.400 -0.007 0.000 2.383 77 D HA 0.040 4.680 4.640 -0.000 0.000 0.245 77 D C 1.087 177.385 176.300 -0.002 0.000 1.263 77 D CA -0.109 53.888 54.000 -0.006 0.000 0.936 77 D CB 0.701 41.498 40.800 -0.005 0.000 1.053 77 D HN 0.286 nan 8.370 nan 0.000 0.507 78 K N 2.503 122.901 120.400 -0.003 0.000 2.091 78 K HA -0.242 4.078 4.320 -0.000 0.000 0.225 78 K C 0.783 177.384 176.600 0.003 0.000 1.028 78 K CA 1.546 57.833 56.287 -0.001 0.000 0.965 78 K CB -0.630 31.868 32.500 -0.003 0.000 0.786 78 K HN 0.596 nan 8.250 nan 0.000 0.459 79 R N 1.920 122.421 120.500 0.002 0.000 2.438 79 R HA 0.133 4.473 4.340 -0.000 0.000 0.287 79 R C -0.235 176.068 176.300 0.006 0.000 1.077 79 R CA -0.126 55.977 56.100 0.004 0.000 1.034 79 R CB 0.298 30.599 30.300 0.002 0.000 0.993 79 R HN 0.122 nan 8.270 nan 0.000 0.459 80 R N 1.637 122.142 120.500 0.009 0.000 3.152 80 R HA -0.189 4.151 4.340 -0.000 0.000 0.252 80 R C -0.511 175.797 176.300 0.015 0.000 0.930 80 R CA 1.101 57.209 56.100 0.012 0.000 0.642 80 R CB -1.857 28.449 30.300 0.011 0.000 1.205 80 R HN 0.969 nan 8.270 nan 0.000 0.452 81 R N 0.383 120.893 120.500 0.017 0.000 3.853 81 R HA -0.074 4.266 4.340 -0.000 0.000 0.254 81 R C 0.229 176.544 176.300 0.025 0.000 0.565 81 R CA 0.854 56.966 56.100 0.021 0.000 1.000 81 R CB 0.187 30.503 30.300 0.027 0.000 0.943 81 R HN 0.454 nan 8.270 nan 0.000 0.331 82 R N 4.410 124.920 120.500 0.016 0.000 2.574 82 R HA 0.353 4.693 4.340 -0.000 0.000 0.288 82 R C -2.591 173.708 176.300 -0.003 0.000 1.004 82 R CA -2.446 53.663 56.100 0.015 0.000 0.895 82 R CB 2.041 32.346 30.300 0.010 0.000 1.191 82 R HN 0.426 nan 8.270 nan 0.000 0.444 83 P HA -0.017 nan 4.420 nan 0.000 0.265 83 P C -0.487 176.768 177.300 -0.075 0.000 1.222 83 P CA 0.271 63.329 63.100 -0.069 0.000 0.767 83 P CB 1.072 32.692 31.700 -0.133 0.000 0.801 84 E N 1.573 121.745 120.200 -0.048 0.000 2.190 84 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 84 E C 0.604 177.220 176.600 0.027 0.000 0.978 84 E CA 1.092 57.484 56.400 -0.014 0.000 0.839 84 E CB 0.223 29.922 29.700 -0.002 0.000 0.787 84 E HN 0.642 nan 8.360 nan 0.000 0.473 85 H N -1.062 117.917 119.070 -0.152 0.000 3.094 85 H HA 0.263 4.819 4.556 -0.000 0.000 0.335 85 H C -1.803 173.373 175.328 -0.253 0.000 1.254 85 H CA -0.433 55.512 56.048 -0.171 0.000 1.240 85 H CB 1.214 30.915 29.762 -0.103 0.000 1.936 85 H HN -0.237 nan 8.280 nan 0.000 0.536 86 V N 3.750 123.207 119.914 -0.762 0.000 2.577 86 V HA 0.242 4.362 4.120 -0.000 0.000 0.303 86 V C -0.813 174.861 176.094 -0.701 0.000 1.042 86 V CA -0.858 61.029 62.300 -0.689 0.000 0.872 86 V CB 1.668 32.910 31.823 -0.969 0.000 0.998 86 V HN 0.771 nan 8.190 nan 0.000 0.423 87 D N 2.601 122.788 120.400 -0.355 0.000 2.192 87 D HA 0.637 5.277 4.640 -0.000 0.000 0.246 87 D C -0.960 175.110 176.300 -0.383 0.000 1.042 87 D CA -0.425 53.503 54.000 -0.120 0.000 0.847 87 D CB 1.353 42.329 40.800 0.293 0.000 1.186 87 D HN 0.252 nan 8.370 nan 0.000 0.461 88 F N 0.901 120.739 119.950 -0.186 0.000 2.443 88 F HA 0.379 4.906 4.527 -0.000 0.000 0.335 88 F C -0.216 175.397 175.800 -0.312 0.000 1.104 88 F CA -1.175 56.711 58.000 -0.190 0.000 1.013 88 F CB 1.491 40.424 39.000 -0.112 0.000 1.136 88 F HN 0.294 nan 8.300 nan 0.000 0.470 89 F N 4.051 123.893 119.950 -0.179 0.000 2.411 89 F HA 0.600 5.127 4.527 -0.000 0.000 0.352 89 F C -0.808 174.947 175.800 -0.075 0.000 1.123 89 F CA -1.090 56.762 58.000 -0.247 0.000 1.044 89 F CB 0.801 39.700 39.000 -0.169 0.000 1.135 89 F HN 0.051 nan 8.300 nan 0.000 0.461 90 V N 7.138 127.008 119.914 -0.073 0.000 2.406 90 V HA 0.152 4.272 4.120 -0.000 0.000 0.272 90 V C -0.039 175.782 176.094 -0.456 0.000 1.043 90 V CA -0.665 61.511 62.300 -0.207 0.000 0.915 90 V CB 0.851 32.647 31.823 -0.045 0.000 0.988 90 V HN 0.531 nan 8.190 nan 0.000 0.466 91 L N 4.717 125.707 121.223 -0.390 0.000 2.349 91 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 91 L C 0.890 177.662 176.870 -0.164 0.000 1.115 91 L CA 1.020 55.651 54.840 -0.348 0.000 0.820 91 L CB 0.874 42.790 42.059 -0.238 0.000 1.135 91 L HN 0.729 nan 8.230 nan 0.000 0.445 92 S N 0.768 116.400 115.700 -0.113 0.000 4.213 92 S HA 0.181 4.651 4.470 -0.000 0.000 0.205 92 S C 0.571 175.161 174.600 -0.018 0.000 1.008 92 S CA 0.225 58.412 58.200 -0.022 0.000 1.742 92 S CB 0.246 63.477 63.200 0.052 0.000 0.754 92 S HN 0.862 nan 8.310 nan 0.000 0.715 93 D N -0.323 120.083 120.400 0.010 0.000 2.479 93 D HA 0.127 4.767 4.640 -0.000 0.000 0.216 93 D C -0.218 176.092 176.300 0.017 0.000 1.110 93 D CA -0.041 53.964 54.000 0.009 0.000 0.841 93 D CB -0.060 40.749 40.800 0.015 0.000 1.040 93 D HN 0.062 nan 8.370 nan 0.000 0.505 94 E N 2.480 122.698 120.200 0.029 0.000 2.344 94 E HA 0.108 4.458 4.350 -0.000 0.000 0.270 94 E C -2.022 174.597 176.600 0.031 0.000 1.021 94 E CA -1.745 54.679 56.400 0.040 0.000 0.887 94 E CB 0.777 30.514 29.700 0.062 0.000 0.997 94 E HN 0.274 nan 8.360 nan 0.000 0.429 95 P HA -0.009 nan 4.420 nan 0.000 0.267 95 P C 0.201 177.534 177.300 0.056 0.000 1.328 95 P CA 0.166 63.288 63.100 0.036 0.000 0.990 95 P CB 0.378 32.098 31.700 0.032 0.000 1.168 96 V N 3.968 123.919 119.914 0.062 0.000 3.336 96 V HA 0.180 4.300 4.120 -0.000 0.000 0.304 96 V C 0.441 176.607 176.094 0.119 0.000 1.073 96 V CA -0.387 61.982 62.300 0.116 0.000 1.074 96 V CB 0.900 32.799 31.823 0.127 0.000 1.161 96 V HN 0.425 nan 8.190 nan 0.000 0.460 97 E N 4.189 124.486 120.200 0.162 0.000 2.214 97 E HA 0.681 5.031 4.350 -0.000 0.000 0.274 97 E C -0.570 176.150 176.600 0.200 0.000 0.977 97 E CA -0.386 56.102 56.400 0.147 0.000 0.827 97 E CB 1.707 31.486 29.700 0.132 0.000 1.130 97 E HN 0.721 nan 8.360 nan 0.000 0.394 98 M N -0.410 119.308 119.600 0.198 0.000 2.605 98 M HA 0.363 4.843 4.480 -0.000 0.000 0.281 98 M C -1.779 174.720 176.300 0.332 0.000 1.166 98 M CA -0.925 54.549 55.300 0.291 0.000 0.875 98 M CB 1.238 33.954 32.600 0.194 0.000 1.732 98 M HN 0.368 nan 8.290 nan 0.000 0.504 99 Y N 0.997 121.338 120.300 0.069 0.000 2.336 99 Y HA 0.579 5.129 4.550 -0.000 0.000 0.335 99 Y C -0.102 175.842 175.900 0.073 0.000 1.046 99 Y CA -1.215 56.925 58.100 0.067 0.000 1.198 99 Y CB 1.350 39.870 38.460 0.099 0.000 1.182 99 Y HN 0.393 nan 8.280 nan 0.000 0.502 100 V N 6.277 126.275 119.914 0.140 0.000 2.435 100 V HA 0.249 4.369 4.120 -0.000 0.000 0.290 100 V C -1.995 174.080 176.094 -0.031 0.000 1.030 100 V CA -2.456 59.875 62.300 0.052 0.000 0.881 100 V CB 1.421 33.253 31.823 0.015 0.000 0.983 100 V HN 0.608 nan 8.190 nan 0.000 0.445 101 P HA 0.146 nan 4.420 nan 0.000 0.273 101 P C -0.941 176.274 177.300 -0.142 0.000 1.248 101 P CA 0.134 63.090 63.100 -0.240 0.000 0.817 101 P CB 0.392 31.938 31.700 -0.256 0.000 0.995 102 L N -0.435 120.646 121.223 -0.237 0.000 2.676 102 L HA 0.335 4.675 4.340 -0.000 0.000 0.262 102 L C -0.242 176.330 176.870 -0.497 0.000 0.932 102 L CA -0.383 54.274 54.840 -0.304 0.000 0.932 102 L CB 2.081 43.913 42.059 -0.378 0.000 1.355 102 L HN 0.216 nan 8.230 nan 0.000 0.421 103 R N 2.991 123.248 120.500 -0.405 0.000 2.278 103 R HA 0.403 4.743 4.340 -0.000 0.000 0.322 103 R C -1.038 175.111 176.300 -0.253 0.000 1.058 103 R CA -0.725 55.133 56.100 -0.404 0.000 0.991 103 R CB 0.642 30.677 30.300 -0.441 0.000 1.140 103 R HN 0.250 nan 8.270 nan 0.000 0.518 104 F N 2.496 122.407 119.950 -0.066 0.000 2.495 104 F HA -0.025 4.502 4.527 -0.000 0.000 0.370 104 F C 0.856 176.627 175.800 -0.048 0.000 1.117 104 F CA -0.023 57.951 58.000 -0.042 0.000 1.060 104 F CB -0.022 38.960 39.000 -0.030 0.000 1.065 104 F HN 0.114 nan 8.300 nan 0.000 0.571 105 V N 3.898 123.885 119.914 0.121 0.000 2.532 105 V HA 0.912 5.032 4.120 -0.000 0.000 0.295 105 V C 0.249 176.375 176.094 0.054 0.000 1.041 105 V CA 0.603 62.934 62.300 0.053 0.000 0.926 105 V CB 0.950 32.783 31.823 0.017 0.000 0.992 105 V HN 1.036 nan 8.190 nan 0.000 0.457 106 G N 4.421 113.241 108.800 0.032 0.000 2.318 106 G HA2 0.097 4.057 3.960 -0.000 0.000 0.367 106 G HA3 0.097 4.057 3.960 -0.000 0.000 0.367 106 G C -0.391 174.517 174.900 0.014 0.000 1.260 106 G CA -0.166 44.946 45.100 0.021 0.000 1.055 106 G HN 1.147 nan 8.290 nan 0.000 0.484 107 T N 2.954 117.511 114.554 0.005 0.000 3.318 107 T HA 0.495 4.845 4.350 -0.000 0.000 0.304 107 T C -2.336 172.359 174.700 -0.009 0.000 1.051 107 T CA -0.119 61.980 62.100 -0.001 0.000 1.546 107 T CB 1.628 70.495 68.868 -0.001 0.000 0.875 107 T HN 0.712 nan 8.240 nan 0.000 0.578 108 P HA 0.289 nan 4.420 nan 0.000 0.269 108 P C 0.025 177.311 177.300 -0.023 0.000 1.217 108 P CA -0.359 62.726 63.100 -0.024 0.000 0.783 108 P CB 0.585 32.261 31.700 -0.042 0.000 0.898 109 A N 1.315 124.121 122.820 -0.023 0.000 2.561 109 A HA 0.397 4.716 4.320 -0.000 0.000 0.251 109 A C 0.990 178.561 177.584 -0.023 0.000 1.062 109 A CA 0.835 52.860 52.037 -0.020 0.000 0.761 109 A CB -1.385 17.603 19.000 -0.020 0.000 0.986 109 A HN 0.886 nan 8.150 nan 0.000 0.510 110 G N 0.750 109.539 108.800 -0.019 0.000 2.936 110 G HA2 0.458 4.418 3.960 -0.000 0.000 0.227 110 G HA3 0.458 4.418 3.960 -0.000 0.000 0.227 110 G C -0.351 174.540 174.900 -0.015 0.000 3.708 110 G CA 0.444 45.533 45.100 -0.019 0.000 0.519 110 G HN 2.018 nan 8.290 nan 0.000 0.369 111 V N 1.480 121.386 119.914 -0.012 0.000 3.668 111 V HA 0.206 4.326 4.120 -0.000 0.000 0.261 111 V C 1.927 178.017 176.094 -0.008 0.000 1.790 111 V CA 1.477 63.771 62.300 -0.009 0.000 1.119 111 V CB 0.021 31.839 31.823 -0.008 0.000 0.967 111 V HN 0.410 nan 8.190 nan 0.000 0.344 112 R N 1.409 121.904 120.500 -0.009 0.000 2.115 112 R HA 0.299 4.639 4.340 -0.000 0.000 0.226 112 R C 1.729 178.025 176.300 -0.007 0.000 1.100 112 R CA 2.262 58.358 56.100 -0.008 0.000 0.980 112 R CB -0.109 30.186 30.300 -0.008 0.000 0.875 112 R HN 0.661 nan 8.270 nan 0.000 0.445 113 A N -2.933 119.882 122.820 -0.009 0.000 2.140 113 A HA 0.566 4.886 4.320 -0.000 0.000 0.199 113 A C 1.034 178.613 177.584 -0.009 0.000 1.416 113 A CA 0.639 52.671 52.037 -0.008 0.000 1.018 113 A CB 0.438 19.433 19.000 -0.009 0.000 1.117 113 A HN 0.411 nan 8.150 nan 0.000 0.480 114 G N -0.895 107.899 108.800 -0.010 0.000 2.893 114 G HA2 0.411 4.371 3.960 -0.000 0.000 0.222 114 G HA3 0.411 4.371 3.960 -0.000 0.000 0.222 114 G C 1.192 176.083 174.900 -0.015 0.000 1.345 114 G CA 0.561 45.654 45.100 -0.011 0.000 1.129 114 G HN 2.388 nan 8.290 nan 0.000 0.560 115 G N -1.431 107.360 108.800 -0.014 0.000 2.825 115 G HA2 0.331 4.291 3.960 -0.000 0.000 0.686 115 G HA3 0.331 4.291 3.960 -0.000 0.000 0.686 115 G C -0.006 174.880 174.900 -0.023 0.000 1.362 115 G CA 0.383 45.472 45.100 -0.019 0.000 0.975 115 G HN 1.834 nan 8.290 nan 0.000 0.594 116 V N 2.504 122.402 119.914 -0.026 0.000 3.369 116 V HA 0.862 4.982 4.120 -0.000 0.000 0.301 116 V C 0.958 177.020 176.094 -0.054 0.000 1.184 116 V CA -0.316 61.965 62.300 -0.033 0.000 1.013 116 V CB 1.735 33.544 31.823 -0.023 0.000 1.230 116 V HN 1.392 nan 8.190 nan 0.000 0.464 117 L N 0.076 121.255 121.223 -0.073 0.000 2.349 117 L HA 0.713 5.053 4.340 -0.000 0.000 0.278 117 L C -0.602 176.194 176.870 -0.123 0.000 0.996 117 L CA -0.443 54.320 54.840 -0.128 0.000 0.825 117 L CB 1.521 43.463 42.059 -0.195 0.000 1.243 117 L HN 0.711 nan 8.230 nan 0.000 0.412 118 Q N 2.828 122.562 119.800 -0.111 0.000 2.279 118 Q HA 0.146 4.486 4.340 -0.000 0.000 0.256 118 Q C 0.017 175.966 176.000 -0.084 0.000 0.937 118 Q CA -0.344 55.422 55.803 -0.061 0.000 0.933 118 Q CB 1.168 29.890 28.738 -0.026 0.000 1.189 118 Q HN 0.822 nan 8.270 nan 0.000 0.417 119 E N 5.650 125.864 120.200 0.024 0.000 2.676 119 E HA -0.040 4.310 4.350 -0.000 0.000 0.318 119 E C 0.595 177.328 176.600 0.221 0.000 1.514 119 E CA -0.276 56.249 56.400 0.210 0.000 1.667 119 E CB -0.143 29.816 29.700 0.431 0.000 1.336 119 E HN 0.633 nan 8.360 nan 0.000 0.492 120 I N 1.002 121.650 120.570 0.131 0.000 2.253 120 I HA -0.352 3.818 4.170 -0.000 0.000 0.234 120 I C 1.179 177.430 176.117 0.224 0.000 0.978 120 I CA 1.946 63.330 61.300 0.140 0.000 1.271 120 I CB -1.218 36.855 38.000 0.121 0.000 0.978 120 I HN 0.620 nan 8.210 nan 0.000 0.394 121 H N 0.058 119.234 119.070 0.176 0.000 2.539 121 H HA 0.249 4.805 4.556 -0.000 0.000 0.332 121 H C 1.097 176.535 175.328 0.184 0.000 1.031 121 H CA -0.616 55.527 56.048 0.158 0.000 1.206 121 H CB 1.254 31.088 29.762 0.120 0.000 1.446 121 H HN 0.031 nan 8.280 nan 0.000 0.496 122 R N 2.844 123.528 120.500 0.306 0.000 2.240 122 R HA -0.002 4.338 4.340 -0.000 0.000 0.203 122 R C -0.908 175.323 176.300 -0.115 0.000 1.011 122 R CA 1.075 57.214 56.100 0.065 0.000 1.007 122 R CB 0.267 30.622 30.300 0.092 0.000 0.911 122 R HN 0.776 nan 8.270 nan 0.000 0.468 123 D N -0.384 119.889 120.400 -0.211 0.000 2.745 123 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 123 D C -0.588 175.424 176.300 -0.480 0.000 1.237 123 D CA -0.746 53.112 54.000 -0.237 0.000 0.781 123 D CB 0.845 41.650 40.800 0.008 0.000 1.575 123 D HN 0.155 nan 8.370 nan 0.000 0.482 124 I N -1.314 119.061 120.570 -0.325 0.000 2.493 124 I HA 0.595 4.765 4.170 -0.000 0.000 0.298 124 I C -0.681 175.301 176.117 -0.224 0.000 0.998 124 I CA -1.400 59.698 61.300 -0.338 0.000 1.137 124 I CB 1.869 39.731 38.000 -0.230 0.000 1.310 124 I HN 0.503 nan 8.210 nan 0.000 0.445 125 L N 6.863 127.832 121.223 -0.423 0.000 2.397 125 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 125 L C -0.671 176.134 176.870 -0.107 0.000 1.148 125 L CA -0.512 54.156 54.840 -0.287 0.000 0.825 125 L CB 1.272 43.020 42.059 -0.518 0.000 1.117 125 L HN 0.710 nan 8.230 nan 0.000 0.456 126 V N 1.695 121.602 119.914 -0.012 0.000 2.653 126 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 126 V C -0.478 175.635 176.094 0.032 0.000 1.097 126 V CA -1.110 61.191 62.300 0.002 0.000 0.908 126 V CB 1.239 33.060 31.823 -0.002 0.000 1.024 126 V HN 0.799 nan 8.190 nan 0.000 0.435 127 K N 2.906 123.325 120.400 0.031 0.000 2.361 127 K HA 0.503 4.823 4.320 -0.000 0.000 0.283 127 K C -0.784 175.837 176.600 0.035 0.000 1.078 127 K CA 0.203 56.516 56.287 0.044 0.000 1.041 127 K CB 0.788 33.311 32.500 0.039 0.000 0.932 127 K HN 0.870 nan 8.250 nan 0.000 0.462 128 V N 3.094 123.031 119.914 0.039 0.000 2.888 128 V HA 0.227 4.347 4.120 -0.000 0.000 0.309 128 V C -0.778 175.331 176.094 0.025 0.000 1.114 128 V CA -0.726 61.591 62.300 0.027 0.000 0.940 128 V CB 2.201 34.037 31.823 0.022 0.000 1.021 128 V HN 0.858 nan 8.190 nan 0.000 0.426 129 S N 5.909 121.620 115.700 0.017 0.000 2.546 129 S HA 0.212 4.682 4.470 -0.000 0.000 0.290 129 S C -1.687 172.917 174.600 0.007 0.000 1.290 129 S CA -0.242 57.965 58.200 0.012 0.000 1.069 129 S CB 0.966 64.171 63.200 0.009 0.000 0.846 129 S HN 0.752 nan 8.310 nan 0.000 0.495 130 P HA -0.103 nan 4.420 nan 0.000 0.229 130 P C 0.463 177.759 177.300 -0.006 0.000 1.147 130 P CA 0.989 64.083 63.100 -0.010 0.000 0.766 130 P CB 0.043 31.726 31.700 -0.029 0.000 0.775 131 R N -1.583 118.915 120.500 -0.003 0.000 2.087 131 R HA 0.153 4.493 4.340 -0.000 0.000 0.213 131 R C 0.832 177.129 176.300 -0.004 0.000 1.137 131 R CA 0.424 56.522 56.100 -0.004 0.000 1.022 131 R CB -0.406 29.891 30.300 -0.005 0.000 0.920 131 R HN 0.083 nan 8.270 nan 0.000 0.451 132 N N 2.204 120.902 118.700 -0.004 0.000 3.052 132 N HA 0.096 4.836 4.740 -0.000 0.000 0.302 132 N C -0.539 174.968 175.510 -0.005 0.000 1.332 132 N CA 0.221 53.266 53.050 -0.009 0.000 1.129 132 N CB 0.473 38.953 38.487 -0.010 0.000 1.436 132 N HN 0.122 nan 8.380 nan 0.000 0.536 133 I N 2.853 123.426 120.570 0.005 0.000 2.357 133 I HA 0.120 4.290 4.170 -0.000 0.000 0.300 133 I C -1.230 174.898 176.117 0.017 0.000 1.159 133 I CA -1.942 59.372 61.300 0.023 0.000 1.339 133 I CB -1.389 36.638 38.000 0.045 0.000 1.458 133 I HN -0.035 nan 8.210 nan 0.000 0.577 134 P HA 0.058 nan 4.420 nan 0.000 0.276 134 P C 0.220 177.509 177.300 -0.018 0.000 1.264 134 P CA 0.105 63.163 63.100 -0.069 0.000 0.815 134 P CB 1.207 32.845 31.700 -0.104 0.000 1.121 135 E N -1.853 118.257 120.200 -0.151 0.000 2.514 135 E HA 0.243 4.593 4.350 -0.000 0.000 0.215 135 E C -0.403 176.261 176.600 0.108 0.000 0.946 135 E CA 0.069 56.518 56.400 0.082 0.000 1.038 135 E CB 0.179 29.825 29.700 -0.089 0.000 1.069 135 E HN 0.468 nan 8.360 nan 0.000 0.503 136 F N -1.481 118.488 119.950 0.031 0.000 2.892 136 F HA 0.302 4.829 4.527 -0.000 0.000 0.334 136 F C -1.929 173.845 175.800 -0.044 0.000 1.131 136 F CA -1.384 56.589 58.000 -0.046 0.000 0.896 136 F CB 0.209 39.167 39.000 -0.069 0.000 1.396 136 F HN -0.324 nan 8.300 nan 0.000 0.458 137 I N 1.354 122.065 120.570 0.236 0.000 2.607 137 I HA 0.374 4.544 4.170 -0.000 0.000 0.305 137 I C -0.272 175.967 176.117 0.203 0.000 0.995 137 I CA -0.937 60.455 61.300 0.153 0.000 1.148 137 I CB 1.930 39.957 38.000 0.046 0.000 1.323 137 I HN 0.603 nan 8.210 nan 0.000 0.461 138 E N 3.598 123.895 120.200 0.160 0.000 2.180 138 E HA 0.223 4.573 4.350 -0.000 0.000 0.283 138 E C -1.059 175.582 176.600 0.069 0.000 1.061 138 E CA -0.361 56.108 56.400 0.115 0.000 0.861 138 E CB 1.459 31.227 29.700 0.113 0.000 1.056 138 E HN 0.233 nan 8.360 nan 0.000 0.407 139 V N 4.654 124.599 119.914 0.052 0.000 2.353 139 V HA 0.006 4.126 4.120 -0.000 0.000 0.264 139 V C -0.201 175.965 176.094 0.120 0.000 1.049 139 V CA -0.768 61.597 62.300 0.108 0.000 0.896 139 V CB 0.621 32.560 31.823 0.193 0.000 1.025 139 V HN 0.579 nan 8.190 nan 0.000 0.475 140 D N 4.438 124.892 120.400 0.090 0.000 2.483 140 D HA 0.282 4.922 4.640 -0.000 0.000 0.220 140 D C -0.376 175.958 176.300 0.057 0.000 1.173 140 D CA -0.174 53.865 54.000 0.066 0.000 0.964 140 D CB 1.429 42.256 40.800 0.046 0.000 1.046 140 D HN 0.265 nan 8.370 nan 0.000 0.517 141 V N 1.537 121.489 119.914 0.063 0.000 2.612 141 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 141 V C -0.225 175.875 176.094 0.010 0.000 1.059 141 V CA 0.055 62.370 62.300 0.025 0.000 0.886 141 V CB 1.716 33.541 31.823 0.002 0.000 1.007 141 V HN 0.639 nan 8.190 nan 0.000 0.426 142 S N 2.961 118.657 115.700 -0.005 0.000 2.599 142 S HA 0.172 4.642 4.470 -0.000 0.000 0.217 142 S C 0.752 175.344 174.600 -0.014 0.000 0.852 142 S CA 0.335 58.530 58.200 -0.009 0.000 1.521 142 S CB -0.163 63.039 63.200 0.003 0.000 1.269 142 S HN 1.451 nan 8.310 nan 0.000 0.607 143 G N 1.381 110.171 108.800 -0.017 0.000 3.651 143 G HA2 0.518 4.478 3.960 -0.000 0.000 0.279 143 G HA3 0.518 4.478 3.960 -0.000 0.000 0.279 143 G C -0.231 174.653 174.900 -0.026 0.000 1.024 143 G CA -0.035 45.054 45.100 -0.018 0.000 0.813 143 G HN 0.321 nan 8.290 nan 0.000 0.518 144 L N 0.511 121.712 121.223 -0.036 0.000 2.362 144 L HA 0.666 5.006 4.340 -0.000 0.000 0.271 144 L C -0.405 176.438 176.870 -0.045 0.000 1.002 144 L CA -0.762 54.051 54.840 -0.044 0.000 0.818 144 L CB 1.947 43.970 42.059 -0.060 0.000 1.298 144 L HN 0.099 nan 8.230 nan 0.000 0.420 145 E N 1.221 121.397 120.200 -0.040 0.000 2.469 145 E HA 0.381 4.731 4.350 -0.000 0.000 0.246 145 E C 1.165 177.742 176.600 -0.040 0.000 0.969 145 E CA -0.513 55.864 56.400 -0.037 0.000 0.881 145 E CB 0.872 30.555 29.700 -0.027 0.000 1.320 145 E HN 0.479 nan 8.360 nan 0.000 0.421 146 I N -0.993 119.557 120.570 -0.034 0.000 2.462 146 I HA -0.153 4.017 4.170 -0.000 0.000 0.259 146 I C 1.544 177.643 176.117 -0.030 0.000 1.156 146 I CA 1.741 63.022 61.300 -0.032 0.000 1.417 146 I CB -1.009 36.977 38.000 -0.024 0.000 1.088 146 I HN 0.420 nan 8.210 nan 0.000 0.442 147 G N 2.266 111.049 108.800 -0.029 0.000 2.957 147 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.207 147 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.207 147 G C 0.317 175.198 174.900 -0.031 0.000 1.389 147 G CA 1.742 46.827 45.100 -0.027 0.000 0.796 147 G HN 0.730 nan 8.290 nan 0.000 0.704 148 D N -1.906 118.469 120.400 -0.041 0.000 2.624 148 D HA 0.595 5.235 4.640 -0.000 0.000 0.257 148 D C 0.127 176.383 176.300 -0.074 0.000 1.167 148 D CA 0.084 54.053 54.000 -0.052 0.000 1.086 148 D CB 1.171 41.937 40.800 -0.056 0.000 1.210 148 D HN 0.645 nan 8.370 nan 0.000 0.631 149 S N -1.781 113.855 115.700 -0.107 0.000 2.688 149 S HA 0.613 5.083 4.470 -0.000 0.000 0.275 149 S C -1.124 173.337 174.600 -0.232 0.000 1.175 149 S CA -1.123 56.995 58.200 -0.137 0.000 0.818 149 S CB 0.791 63.930 63.200 -0.102 0.000 1.157 149 S HN 0.827 nan 8.310 nan 0.000 0.482 150 L N -0.100 121.001 121.223 -0.203 0.000 2.322 150 L HA 1.013 5.353 4.340 -0.000 0.000 0.269 150 L C -0.695 176.087 176.870 -0.147 0.000 1.012 150 L CA -0.627 54.077 54.840 -0.226 0.000 0.815 150 L CB -0.021 41.987 42.059 -0.086 0.000 1.295 150 L HN 1.249 nan 8.230 nan 0.000 0.438 151 H N -0.197 118.893 119.070 0.033 0.000 2.988 151 H HA 0.704 5.260 4.556 -0.000 0.000 0.284 151 H C -0.202 175.149 175.328 0.039 0.000 1.284 151 H CA -0.438 55.638 56.048 0.047 0.000 1.431 151 H CB -0.041 29.747 29.762 0.043 0.000 1.954 151 H HN 1.457 nan 8.280 nan 0.000 0.509 152 A N 0.821 123.779 122.820 0.230 0.000 5.409 152 A HA -0.193 4.127 4.320 -0.000 0.000 0.265 152 A C 1.107 178.752 177.584 0.102 0.000 2.209 152 A CA 1.091 53.206 52.037 0.131 0.000 0.714 152 A CB -2.212 16.856 19.000 0.114 0.000 1.077 152 A HN 1.938 nan 8.150 nan 0.000 0.341 153 S N 1.232 116.983 115.700 0.086 0.000 3.844 153 S HA 0.329 4.799 4.470 -0.000 0.000 0.193 153 S C -0.043 174.592 174.600 0.058 0.000 1.255 153 S CA 0.964 59.199 58.200 0.060 0.000 1.028 153 S CB -1.234 61.994 63.200 0.048 0.000 1.436 153 S HN 0.477 nan 8.310 nan 0.000 0.442 154 D N 1.187 121.625 120.400 0.063 0.000 2.513 154 D HA 0.316 4.956 4.640 -0.000 0.000 0.222 154 D C 0.247 176.577 176.300 0.050 0.000 1.210 154 D CA -0.075 53.956 54.000 0.051 0.000 0.825 154 D CB 0.398 41.229 40.800 0.051 0.000 1.037 154 D HN 0.411 nan 8.370 nan 0.000 0.506 155 L N -0.243 121.007 121.223 0.046 0.000 2.578 155 L HA 0.499 4.839 4.340 -0.000 0.000 0.259 155 L C 1.097 177.986 176.870 0.031 0.000 1.082 155 L CA -0.738 54.125 54.840 0.040 0.000 0.843 155 L CB 1.160 43.239 42.059 0.033 0.000 1.535 155 L HN -0.305 nan 8.230 nan 0.000 0.510 156 K N 0.319 120.735 120.400 0.027 0.000 2.564 156 K HA 0.339 4.659 4.320 -0.000 0.000 0.201 156 K C -0.507 176.101 176.600 0.013 0.000 1.086 156 K CA -0.279 56.020 56.287 0.021 0.000 1.062 156 K CB 0.297 32.811 32.500 0.024 0.000 0.849 156 K HN 0.427 nan 8.250 nan 0.000 0.529 157 L N 4.167 125.397 121.223 0.011 0.000 4.017 157 L HA -0.145 4.195 4.340 -0.000 0.000 0.482 157 L C -1.908 174.962 176.870 -0.000 0.000 1.045 157 L CA -0.300 54.542 54.840 0.004 0.000 0.650 157 L CB -0.607 41.455 42.059 0.004 0.000 0.973 157 L HN 0.208 nan 8.230 nan 0.000 0.913 158 P HA 0.173 nan 4.420 nan 0.000 0.271 158 P C -2.333 174.962 177.300 -0.008 0.000 1.216 158 P CA -1.304 61.789 63.100 -0.011 0.000 0.771 158 P CB 0.146 31.831 31.700 -0.024 0.000 0.864 159 P HA -0.098 nan 4.420 nan 0.000 0.266 159 P C 1.073 178.371 177.300 -0.002 0.000 1.162 159 P CA 1.801 64.899 63.100 -0.002 0.000 0.758 159 P CB -0.221 31.477 31.700 -0.003 0.000 0.774 160 G N 0.570 109.371 108.800 0.001 0.000 2.176 160 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.252 160 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.252 160 G C -0.176 174.726 174.900 0.004 0.000 1.024 160 G CA -0.095 45.007 45.100 0.003 0.000 0.755 160 G HN 0.569 nan 8.290 nan 0.000 0.507 161 V N 1.065 120.981 119.914 0.003 0.000 2.568 161 V HA 0.386 4.506 4.120 -0.000 0.000 0.276 161 V C 0.006 176.103 176.094 0.004 0.000 1.002 161 V CA -0.429 61.874 62.300 0.004 0.000 0.879 161 V CB 1.442 33.265 31.823 -0.000 0.000 1.040 161 V HN 0.583 nan 8.190 nan 0.000 0.457 162 E N 5.084 125.288 120.200 0.006 0.000 2.197 162 E HA 0.642 4.992 4.350 -0.000 0.000 0.281 162 E C -0.233 176.367 176.600 0.000 0.000 0.995 162 E CA -0.979 55.424 56.400 0.005 0.000 0.808 162 E CB 2.064 31.768 29.700 0.007 0.000 1.093 162 E HN 0.493 nan 8.360 nan 0.000 0.394 163 L N 0.578 121.799 121.223 -0.003 0.000 2.492 163 L HA 0.339 4.679 4.340 -0.000 0.000 0.280 163 L C 0.120 176.979 176.870 -0.018 0.000 1.240 163 L CA 0.102 54.934 54.840 -0.013 0.000 0.831 163 L CB 0.050 42.104 42.059 -0.007 0.000 1.100 163 L HN 0.656 nan 8.230 nan 0.000 0.505 164 A N 2.195 124.993 122.820 -0.038 0.000 3.258 164 A HA 0.743 5.063 4.320 -0.000 0.000 0.318 164 A C -0.242 177.311 177.584 -0.052 0.000 0.990 164 A CA -0.280 51.731 52.037 -0.043 0.000 0.885 164 A CB -0.097 18.868 19.000 -0.059 0.000 1.090 164 A HN 0.593 nan 8.150 nan 0.000 0.479 165 V N -1.022 118.876 119.914 -0.027 0.000 3.189 165 V HA 0.370 4.490 4.120 -0.000 0.000 0.312 165 V C 1.654 177.739 176.094 -0.015 0.000 1.452 165 V CA 0.100 62.390 62.300 -0.016 0.000 1.006 165 V CB 0.876 32.701 31.823 0.003 0.000 1.083 165 V HN 0.410 nan 8.190 nan 0.000 0.481 166 S N 1.207 116.896 115.700 -0.019 0.000 2.378 166 S HA -0.034 4.436 4.470 -0.000 0.000 0.221 166 S C -1.397 173.192 174.600 -0.018 0.000 1.037 166 S CA 1.777 59.961 58.200 -0.026 0.000 1.069 166 S CB -1.220 61.951 63.200 -0.048 0.000 1.006 166 S HN 0.815 nan 8.310 nan 0.000 0.423 167 P HA 0.519 nan 4.420 nan 0.000 0.285 167 P C -0.320 176.950 177.300 -0.050 0.000 1.259 167 P CA 0.339 63.430 63.100 -0.016 0.000 0.794 167 P CB 1.731 33.436 31.700 0.008 0.000 0.940 168 E N 0.308 120.441 120.200 -0.111 0.000 1.415 168 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 168 E C -0.167 176.159 176.600 -0.456 0.000 0.840 168 E CA -0.031 56.191 56.400 -0.297 0.000 1.019 168 E CB -0.819 28.761 29.700 -0.200 0.000 4.171 168 E HN 0.617 nan 8.360 nan 0.000 0.637 169 E N 1.933 122.021 120.200 -0.186 0.000 2.328 169 E HA 0.145 4.495 4.350 -0.000 0.000 0.265 169 E C -0.071 176.533 176.600 0.007 0.000 1.057 169 E CA 0.429 56.775 56.400 -0.091 0.000 0.916 169 E CB 0.417 30.119 29.700 0.002 0.000 0.993 169 E HN 0.216 nan 8.360 nan 0.000 0.446 170 T N 2.802 117.385 114.554 0.050 0.000 2.923 170 T HA -0.016 4.334 4.350 -0.000 0.000 0.304 170 T C 1.310 176.143 174.700 0.221 0.000 1.044 170 T CA 0.203 62.460 62.100 0.260 0.000 1.141 170 T CB 0.217 69.208 68.868 0.204 0.000 1.023 170 T HN 0.583 nan 8.240 nan 0.000 0.533 171 I N -0.589 120.125 120.570 0.241 0.000 4.070 171 I HA 0.639 4.809 4.170 -0.000 0.000 0.328 171 I C 0.758 177.016 176.117 0.236 0.000 1.298 171 I CA -0.563 60.894 61.300 0.261 0.000 1.173 171 I CB -0.238 37.915 38.000 0.254 0.000 1.051 171 I HN 0.924 nan 8.210 nan 0.000 0.409 172 A N 0.931 123.799 122.820 0.079 0.000 2.583 172 A HA 0.788 5.108 4.320 -0.000 0.000 0.300 172 A C -1.452 176.059 177.584 -0.122 0.000 0.966 172 A CA -0.067 51.911 52.037 -0.099 0.000 0.673 172 A CB 0.102 18.796 19.000 -0.510 0.000 1.297 172 A HN 0.530 nan 8.150 nan 0.000 0.418 173 A N -0.205 122.535 122.820 -0.133 0.000 2.552 173 A HA 0.937 5.257 4.320 -0.000 0.000 0.288 173 A C -1.340 176.173 177.584 -0.118 0.000 1.193 173 A CA -0.353 51.621 52.037 -0.105 0.000 0.713 173 A CB 1.287 20.257 19.000 -0.049 0.000 1.305 173 A HN 1.973 nan 8.150 nan 0.000 0.424 174 V N 0.536 120.397 119.914 -0.089 0.000 2.577 174 V HA 0.655 4.775 4.120 -0.000 0.000 0.303 174 V C -0.428 175.636 176.094 -0.050 0.000 1.042 174 V CA -0.256 61.998 62.300 -0.077 0.000 0.872 174 V CB 1.342 33.117 31.823 -0.080 0.000 0.998 174 V HN 1.359 nan 8.190 nan 0.000 0.423 175 V N 3.007 122.897 119.914 -0.041 0.000 3.167 175 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 175 V C -2.914 173.166 176.094 -0.023 0.000 1.207 175 V CA -2.930 59.353 62.300 -0.028 0.000 1.059 175 V CB 1.944 33.754 31.823 -0.021 0.000 1.079 175 V HN 0.621 nan 8.190 nan 0.000 0.446 176 P HA 0.257 nan 4.420 nan 0.000 0.270 176 P C -2.134 175.160 177.300 -0.011 0.000 1.227 176 P CA -0.394 62.698 63.100 -0.013 0.000 0.788 176 P CB -0.031 31.662 31.700 -0.010 0.000 0.926 177 P HA 0.165 nan 4.420 nan 0.000 0.298 177 P C -0.369 176.928 177.300 -0.005 0.000 1.367 177 P CA 0.887 63.983 63.100 -0.007 0.000 0.821 177 P CB 0.610 32.306 31.700 -0.007 0.000 2.025 178 E N -0.331 119.867 120.200 -0.004 0.000 4.172 178 E HA 0.443 4.793 4.350 -0.000 0.000 0.197 178 E C -0.487 176.111 176.600 -0.003 0.000 1.088 178 E CA 0.220 56.618 56.400 -0.003 0.000 1.461 178 E CB 0.074 29.773 29.700 -0.002 0.000 1.180 178 E HN 0.618 nan 8.360 nan 0.000 0.419 179 D N 0.000 120.398 120.400 -0.003 0.000 6.856 179 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 179 D CA 0.000 nan 54.000 nan 0.000 0.868 179 D CB 0.000 nan 40.800 nan 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683