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 3oi3_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 0.000 175.854 175.900 -0.077 0.000 1.272 3 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 3 Y CB 0.000 38.415 38.460 -0.075 0.000 1.050 4 R N 3.112 123.636 120.500 0.039 0.000 2.828 4 R HA 0.880 5.220 4.340 -0.000 0.000 0.264 4 R C -1.314 174.972 176.300 -0.023 0.000 1.022 4 R CA -1.181 54.906 56.100 -0.022 0.000 1.021 4 R CB 2.634 32.903 30.300 -0.051 0.000 1.163 4 R HN 0.590 nan 8.270 nan 0.000 0.494 5 L N 1.163 122.343 121.223 -0.071 0.000 2.672 5 L HA 0.261 4.601 4.340 -0.000 0.000 0.256 5 L C -0.983 175.818 176.870 -0.116 0.000 0.946 5 L CA -1.028 53.779 54.840 -0.054 0.000 0.889 5 L CB 2.424 44.485 42.059 0.005 0.000 1.441 5 L HN 0.463 nan 8.230 nan 0.000 0.418 6 K N 1.202 121.538 120.400 -0.106 0.000 2.393 6 K HA 0.360 4.680 4.320 -0.000 0.000 0.264 6 K C 0.030 176.466 176.600 -0.273 0.000 0.979 6 K CA 1.120 57.242 56.287 -0.275 0.000 0.893 6 K CB 0.368 32.719 32.500 -0.248 0.000 0.967 6 K HN 0.650 nan 8.250 nan 0.000 0.521 7 A N 1.994 124.510 122.820 -0.507 0.000 3.318 7 A HA 0.181 4.501 4.320 -0.000 0.000 0.209 7 A C -1.386 175.912 177.584 -0.477 0.000 1.102 7 A CA -0.705 51.126 52.037 -0.344 0.000 1.128 7 A CB -0.601 18.201 19.000 -0.331 0.000 1.310 7 A HN 0.527 nan 8.150 nan 0.000 0.726 8 Y N -0.378 119.657 120.300 -0.443 0.000 2.805 8 Y HA 0.088 4.638 4.550 -0.000 0.000 0.337 8 Y C 0.777 176.316 175.900 -0.602 0.000 1.252 8 Y CA 0.961 58.719 58.100 -0.570 0.000 1.515 8 Y CB -0.064 37.999 38.460 -0.661 0.000 1.305 8 Y HN 0.486 nan 8.280 nan 0.000 0.600 9 Y N 2.815 123.035 120.300 -0.132 0.000 2.425 9 Y HA 0.114 4.664 4.550 -0.000 0.000 0.331 9 Y C 0.903 176.849 175.900 0.077 0.000 1.157 9 Y CA -0.501 57.584 58.100 -0.025 0.000 1.372 9 Y CB 0.566 39.045 38.460 0.032 0.000 1.253 9 Y HN 0.445 nan 8.280 nan 0.000 0.536 10 R N 3.571 124.292 120.500 0.368 0.000 2.204 10 R HA 0.080 4.420 4.340 -0.000 0.000 0.341 10 R C 0.205 176.657 176.300 0.255 0.000 1.035 10 R CA -0.378 55.971 56.100 0.416 0.000 0.887 10 R CB 0.730 31.284 30.300 0.424 0.000 1.114 10 R HN 0.804 nan 8.270 nan 0.000 0.473 11 E N 2.294 122.626 120.200 0.219 0.000 2.219 11 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 11 E C 0.795 177.448 176.600 0.089 0.000 0.998 11 E CA 1.439 57.912 56.400 0.122 0.000 0.818 11 E CB 0.108 29.872 29.700 0.107 0.000 0.741 11 E HN 0.950 nan 8.360 nan 0.000 0.477 12 G N 0.247 109.110 108.800 0.104 0.000 2.629 12 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.154 12 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.154 12 G C -0.735 174.197 174.900 0.053 0.000 1.077 12 G CA -0.416 44.729 45.100 0.075 0.000 0.831 12 G HN 0.123 nan 8.290 nan 0.000 0.495 13 E N 0.547 120.779 120.200 0.053 0.000 2.448 13 E HA 0.437 4.787 4.350 -0.000 0.000 0.288 13 E C -0.159 176.443 176.600 0.003 0.000 0.936 13 E CA -0.907 55.508 56.400 0.024 0.000 0.809 13 E CB 0.950 30.663 29.700 0.021 0.000 1.408 13 E HN 0.418 nan 8.360 nan 0.000 0.393 14 K N 1.540 121.940 120.400 -0.001 0.000 4.215 14 K HA -0.126 4.194 4.320 -0.000 0.000 0.318 14 K C -2.482 174.105 176.600 -0.022 0.000 1.077 14 K CA -0.188 56.090 56.287 -0.015 0.000 0.979 14 K CB -0.885 31.600 32.500 -0.025 0.000 1.497 14 K HN 0.322 nan 8.250 nan 0.000 0.436 15 P HA -0.311 nan 4.420 nan 0.000 0.215 15 P C 1.480 178.768 177.300 -0.021 0.000 1.157 15 P CA 2.027 65.126 63.100 -0.003 0.000 0.874 15 P CB 0.098 31.801 31.700 0.005 0.000 0.790 16 S N 0.196 115.882 115.700 -0.023 0.000 2.368 16 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 16 S C 2.159 176.736 174.600 -0.038 0.000 1.044 16 S CA 1.627 59.810 58.200 -0.028 0.000 1.062 16 S CB -1.759 61.426 63.200 -0.025 0.000 0.931 16 S HN 0.194 nan 8.310 nan 0.000 0.440 17 A N 2.365 125.158 122.820 -0.044 0.000 1.884 17 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 17 A C 2.270 179.804 177.584 -0.083 0.000 1.197 17 A CA 1.961 53.963 52.037 -0.059 0.000 0.637 17 A CB -1.149 17.814 19.000 -0.062 0.000 0.827 17 A HN 0.425 nan 8.150 nan 0.000 0.450 18 L N -0.529 120.632 121.223 -0.103 0.000 1.951 18 L HA -0.237 4.103 4.340 -0.000 0.000 0.222 18 L C 2.693 179.509 176.870 -0.090 0.000 1.078 18 L CA 2.563 57.317 54.840 -0.144 0.000 0.778 18 L CB -0.995 40.981 42.059 -0.138 0.000 0.893 18 L HN 0.395 nan 8.230 nan 0.000 0.436 19 R N -0.881 119.587 120.500 -0.054 0.000 2.139 19 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 19 R C 2.259 178.537 176.300 -0.036 0.000 1.145 19 R CA 1.533 57.610 56.100 -0.037 0.000 0.976 19 R CB -0.590 29.692 30.300 -0.029 0.000 0.866 19 R HN 0.373 nan 8.270 nan 0.000 0.449 20 R N 0.653 121.128 120.500 -0.041 0.000 2.153 20 R HA 0.061 4.401 4.340 -0.000 0.000 0.218 20 R C 1.375 177.652 176.300 -0.038 0.000 1.072 20 R CA 1.229 57.308 56.100 -0.035 0.000 0.990 20 R CB -0.006 30.274 30.300 -0.034 0.000 0.889 20 R HN 0.238 nan 8.270 nan 0.000 0.452 21 A N -0.097 122.690 122.820 -0.055 0.000 2.302 21 A HA 0.301 4.621 4.320 -0.000 0.000 0.219 21 A C 1.284 178.841 177.584 -0.046 0.000 1.243 21 A CA 0.437 52.438 52.037 -0.061 0.000 0.856 21 A CB -0.176 18.766 19.000 -0.097 0.000 0.893 21 A HN 0.596 nan 8.150 nan 0.000 0.491 22 G N -0.826 107.957 108.800 -0.029 0.000 2.176 22 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 22 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 22 G C 0.435 175.342 174.900 0.011 0.000 0.979 22 G CA 0.526 45.624 45.100 -0.003 0.000 0.641 22 G HN 0.416 nan 8.290 nan 0.000 0.530 23 K N -0.571 119.819 120.400 -0.017 0.000 2.362 23 K HA 0.836 5.156 4.320 -0.000 0.000 0.245 23 K C -0.120 176.491 176.600 0.017 0.000 1.040 23 K CA -0.872 55.425 56.287 0.017 0.000 0.961 23 K CB 1.057 33.498 32.500 -0.097 0.000 1.252 23 K HN 0.789 nan 8.250 nan 0.000 0.503 24 L N 1.049 122.307 121.223 0.058 0.000 2.680 24 L HA 0.340 4.680 4.340 -0.000 0.000 0.260 24 L C -2.853 174.031 176.870 0.023 0.000 0.975 24 L CA -1.481 53.349 54.840 -0.017 0.000 0.920 24 L CB 1.725 43.711 42.059 -0.121 0.000 1.234 24 L HN 0.248 nan 8.230 nan 0.000 0.429 25 P HA 0.577 nan 4.420 nan 0.000 0.270 25 P C -0.064 177.187 177.300 -0.081 0.000 1.221 25 P CA 0.264 63.429 63.100 0.108 0.000 0.788 25 P CB 0.752 32.563 31.700 0.184 0.000 0.904 26 G N -1.781 106.933 108.800 -0.144 0.000 2.315 26 G HA2 0.448 4.408 3.960 -0.000 0.000 0.294 26 G HA3 0.448 4.408 3.960 -0.000 0.000 0.294 26 G C -2.107 172.694 174.900 -0.165 0.000 1.300 26 G CA -0.297 44.400 45.100 -0.673 0.000 0.843 26 G HN 0.571 nan 8.290 nan 0.000 0.527 27 V N 0.156 120.003 119.914 -0.111 0.000 3.147 27 V HA 0.784 4.904 4.120 -0.000 0.000 0.299 27 V C -0.929 175.351 176.094 0.311 0.000 1.302 27 V CA -0.577 61.850 62.300 0.211 0.000 1.015 27 V CB 2.212 34.221 31.823 0.311 0.000 1.086 27 V HN 1.242 nan 8.190 nan 0.000 0.437 28 M N 5.115 124.941 119.600 0.377 0.000 2.530 28 M HA 0.937 5.417 4.480 -0.000 0.000 0.307 28 M C -1.372 175.146 176.300 0.363 0.000 1.161 28 M CA -0.573 54.901 55.300 0.291 0.000 0.903 28 M CB 2.112 34.868 32.600 0.261 0.000 1.711 28 M HN 0.701 nan 8.290 nan 0.000 0.451 29 Y N -0.500 119.952 120.300 0.253 0.000 2.583 29 Y HA 0.715 5.265 4.550 -0.000 0.000 0.330 29 Y C -1.867 174.238 175.900 0.341 0.000 1.185 29 Y CA -1.296 56.938 58.100 0.224 0.000 1.107 29 Y CB 0.669 39.219 38.460 0.149 0.000 1.344 29 Y HN 0.949 nan 8.280 nan 0.000 0.463 30 N N 1.129 120.068 118.700 0.397 0.000 3.229 30 N HA 0.307 5.047 4.740 -0.000 0.000 0.315 30 N C 0.458 176.121 175.510 0.254 0.000 1.520 30 N CA -0.827 52.506 53.050 0.472 0.000 0.769 30 N CB 0.819 39.462 38.487 0.260 0.000 1.766 30 N HN 0.911 nan 8.380 nan 0.000 0.618 31 R N -0.843 119.693 120.500 0.061 0.000 2.303 31 R HA -0.080 4.260 4.340 -0.000 0.000 0.225 31 R C 0.231 176.359 176.300 -0.287 0.000 1.114 31 R CA 1.375 57.369 56.100 -0.178 0.000 1.007 31 R CB -0.626 29.494 30.300 -0.300 0.000 0.861 31 R HN 0.550 nan 8.270 nan 0.000 0.471 32 H N -0.760 118.395 119.070 0.142 0.000 2.594 32 H HA 0.210 4.766 4.556 -0.000 0.000 0.274 32 H C 0.259 175.656 175.328 0.115 0.000 0.982 32 H CA -0.232 55.879 56.048 0.105 0.000 1.228 32 H CB 0.243 30.051 29.762 0.078 0.000 1.447 32 H HN 0.097 nan 8.280 nan 0.000 0.485 33 L N 1.589 122.966 121.223 0.256 0.000 2.334 33 L HA 0.454 4.794 4.340 -0.000 0.000 0.270 33 L C -0.481 176.540 176.870 0.250 0.000 1.018 33 L CA -0.465 54.508 54.840 0.221 0.000 0.811 33 L CB 1.694 43.877 42.059 0.206 0.000 1.271 33 L HN 0.074 nan 8.230 nan 0.000 0.443 34 N N 2.680 121.515 118.700 0.225 0.000 3.049 34 N HA 0.279 5.019 4.740 -0.000 0.000 0.241 34 N C -1.781 173.851 175.510 0.205 0.000 1.323 34 N CA -0.388 52.816 53.050 0.257 0.000 0.824 34 N CB 1.049 39.646 38.487 0.182 0.000 1.557 34 N HN 0.669 nan 8.380 nan 0.000 0.612 35 R N 2.090 122.742 120.500 0.254 0.000 2.561 35 R HA 0.383 4.723 4.340 -0.000 0.000 0.297 35 R C -0.263 176.199 176.300 0.269 0.000 0.969 35 R CA -0.826 55.412 56.100 0.230 0.000 0.879 35 R CB 2.280 32.746 30.300 0.278 0.000 1.178 35 R HN 0.312 nan 8.270 nan 0.000 0.445 36 K N 1.672 122.202 120.400 0.216 0.000 2.448 36 K HA 0.276 4.596 4.320 -0.000 0.000 0.278 36 K C 0.263 177.032 176.600 0.282 0.000 1.009 36 K CA -0.309 56.116 56.287 0.230 0.000 0.995 36 K CB 0.414 33.023 32.500 0.182 0.000 0.917 36 K HN 0.316 nan 8.250 nan 0.000 0.481 37 V N -0.680 119.393 119.914 0.265 0.000 3.112 37 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 37 V C -1.396 174.865 176.094 0.279 0.000 1.364 37 V CA -1.379 61.062 62.300 0.235 0.000 1.058 37 V CB 1.026 32.954 31.823 0.174 0.000 1.079 37 V HN 0.895 nan 8.190 nan 0.000 0.463 38 Y N -0.601 119.805 120.300 0.176 0.000 2.592 38 Y HA 0.918 5.468 4.550 -0.000 0.000 0.334 38 Y C -1.130 174.888 175.900 0.197 0.000 1.136 38 Y CA -1.018 57.164 58.100 0.138 0.000 1.042 38 Y CB 1.456 39.980 38.460 0.108 0.000 1.325 38 Y HN 1.260 nan 8.280 nan 0.000 0.457 39 V N -0.681 119.448 119.914 0.358 0.000 3.007 39 V HA 0.567 4.687 4.120 -0.000 0.000 0.311 39 V C -0.805 175.482 176.094 0.321 0.000 1.120 39 V CA -0.755 61.748 62.300 0.338 0.000 0.980 39 V CB 1.988 34.014 31.823 0.337 0.000 1.033 39 V HN 0.962 nan 8.190 nan 0.000 0.429 40 D N 1.504 122.093 120.400 0.315 0.000 2.472 40 D HA 0.138 4.778 4.640 -0.000 0.000 0.237 40 D C 1.011 177.444 176.300 0.220 0.000 1.141 40 D CA 0.465 54.601 54.000 0.227 0.000 0.875 40 D CB 1.316 42.236 40.800 0.200 0.000 1.192 40 D HN 0.675 nan 8.370 nan 0.000 0.450 41 L N 3.740 125.052 121.223 0.149 0.000 1.961 41 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 41 L C 2.616 179.601 176.870 0.192 0.000 1.075 41 L CA 1.127 56.055 54.840 0.147 0.000 0.749 41 L CB -0.668 41.435 42.059 0.074 0.000 0.890 41 L HN 0.435 nan 8.230 nan 0.000 0.433 42 V N 0.051 120.045 119.914 0.133 0.000 2.236 42 V HA -0.440 3.680 4.120 -0.000 0.000 0.255 42 V C 2.261 178.442 176.094 0.145 0.000 1.068 42 V CA 2.626 64.997 62.300 0.119 0.000 1.044 42 V CB -0.429 31.446 31.823 0.088 0.000 0.653 42 V HN 0.579 nan 8.190 nan 0.000 0.448 43 E N -0.823 119.474 120.200 0.162 0.000 2.033 43 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 43 E C 2.008 178.731 176.600 0.204 0.000 1.011 43 E CA 1.996 58.496 56.400 0.167 0.000 0.815 43 E CB -0.441 29.369 29.700 0.183 0.000 0.755 43 E HN 0.790 nan 8.360 nan 0.000 0.451 44 F N 1.952 121.979 119.950 0.128 0.000 2.126 44 F HA -0.238 4.288 4.527 -0.000 0.000 0.299 44 F C 1.911 177.814 175.800 0.172 0.000 1.096 44 F CA 2.128 60.227 58.000 0.165 0.000 1.255 44 F CB -0.259 38.844 39.000 0.172 0.000 0.997 44 F HN -0.031 nan 8.300 nan 0.000 0.479 45 D N 0.100 120.699 120.400 0.333 0.000 2.095 45 D HA -0.258 4.382 4.640 -0.000 0.000 0.192 45 D C 2.308 178.661 176.300 0.088 0.000 0.990 45 D CA 2.159 56.279 54.000 0.199 0.000 0.836 45 D CB -0.280 40.626 40.800 0.176 0.000 0.979 45 D HN 0.215 nan 8.370 nan 0.000 0.447 46 K N -0.390 120.063 120.400 0.087 0.000 2.081 46 K HA -0.295 4.025 4.320 -0.000 0.000 0.222 46 K C 2.006 178.618 176.600 0.021 0.000 1.055 46 K CA 2.183 58.505 56.287 0.058 0.000 0.954 46 K CB -0.566 31.974 32.500 0.066 0.000 0.732 46 K HN 0.083 nan 8.250 nan 0.000 0.458 47 V N 0.523 120.426 119.914 -0.018 0.000 2.214 47 V HA -0.267 3.853 4.120 -0.000 0.000 0.244 47 V C 2.043 178.021 176.094 -0.193 0.000 1.045 47 V CA 2.205 64.449 62.300 -0.093 0.000 0.993 47 V CB -0.706 31.033 31.823 -0.140 0.000 0.633 47 V HN 0.338 nan 8.190 nan 0.000 0.449 48 F N 1.075 120.768 119.950 -0.428 0.000 2.063 48 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 48 F C 2.676 178.365 175.800 -0.184 0.000 1.105 48 F CA 2.078 59.847 58.000 -0.384 0.000 1.215 48 F CB -0.405 38.253 39.000 -0.571 0.000 0.972 48 F HN -0.017 nan 8.300 nan 0.000 0.483 49 R N 0.394 121.018 120.500 0.207 0.000 2.159 49 R HA -0.245 4.095 4.340 -0.000 0.000 0.249 49 R C 2.167 178.474 176.300 0.012 0.000 1.136 49 R CA 2.042 58.229 56.100 0.145 0.000 0.951 49 R CB -1.287 29.067 30.300 0.090 0.000 0.876 49 R HN 0.511 nan 8.270 nan 0.000 0.440 50 Q N -1.163 118.595 119.800 -0.070 0.000 1.775 50 Q HA 0.057 4.397 4.340 -0.000 0.000 0.303 50 Q C 2.049 177.857 176.000 -0.319 0.000 0.954 50 Q CA 0.884 56.608 55.803 -0.131 0.000 0.883 50 Q CB -0.191 28.509 28.738 -0.063 0.000 0.916 50 Q HN 0.300 nan 8.270 nan 0.000 0.427 51 A N 0.800 123.203 122.820 -0.696 0.000 1.909 51 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 51 A C 1.178 178.480 177.584 -0.469 0.000 1.223 51 A CA 1.958 53.329 52.037 -1.111 0.000 0.658 51 A CB -1.083 16.769 19.000 -1.914 0.000 0.831 51 A HN 0.668 nan 8.150 nan 0.000 0.462 52 S N -1.922 113.439 115.700 -0.565 0.000 3.633 52 S HA -0.235 4.235 4.470 -0.000 0.000 0.637 52 S C 0.226 174.427 174.600 -0.665 0.000 2.289 52 S CA 0.670 58.383 58.200 -0.812 0.000 2.476 52 S CB -1.808 61.226 63.200 -0.276 0.000 0.330 52 S HN 1.772 nan 8.310 nan 0.000 1.787 53 I N 0.643 120.817 120.570 -0.660 0.000 2.212 53 I HA 0.455 4.625 4.170 -0.000 0.000 0.285 53 I C 0.525 176.353 176.117 -0.481 0.000 1.116 53 I CA -0.102 60.965 61.300 -0.389 0.000 1.644 53 I CB -0.803 37.017 38.000 -0.300 0.000 1.485 53 I HN 0.565 nan 8.210 nan 0.000 0.728 54 H N 2.925 121.932 119.070 -0.105 0.000 3.234 54 H HA 0.371 4.927 4.556 -0.000 0.000 0.253 54 H C -0.771 174.340 175.328 -0.361 0.000 1.171 54 H CA -0.307 55.670 56.048 -0.119 0.000 0.990 54 H CB 0.459 30.194 29.762 -0.045 0.000 2.344 54 H HN 0.605 nan 8.280 nan 0.000 0.713 55 H N 0.175 119.247 119.070 0.002 0.000 3.140 55 H HA 0.078 4.634 4.556 -0.000 0.000 0.336 55 H C -0.172 175.169 175.328 0.021 0.000 1.142 55 H CA -0.487 55.583 56.048 0.036 0.000 1.308 55 H CB 2.330 32.105 29.762 0.020 0.000 1.970 55 H HN -0.106 nan 8.280 nan 0.000 0.521 56 V N 3.848 123.857 119.914 0.157 0.000 2.953 56 V HA -0.100 4.020 4.120 -0.000 0.000 0.304 56 V C 0.662 176.821 176.094 0.107 0.000 1.138 56 V CA 0.484 62.837 62.300 0.090 0.000 1.266 56 V CB -0.090 31.770 31.823 0.062 0.000 0.923 56 V HN 0.390 nan 8.190 nan 0.000 0.505 57 I N 4.325 124.911 120.570 0.026 0.000 2.439 57 I HA 0.303 4.473 4.170 -0.000 0.000 0.285 57 I C -0.213 175.852 176.117 -0.086 0.000 1.021 57 I CA -0.577 60.712 61.300 -0.018 0.000 1.091 57 I CB 1.539 39.492 38.000 -0.079 0.000 1.242 57 I HN 0.279 nan 8.210 nan 0.000 0.439 58 V N 6.993 126.864 119.914 -0.071 0.000 2.389 58 V HA 0.282 4.402 4.120 -0.000 0.000 0.264 58 V C 0.472 176.468 176.094 -0.163 0.000 1.049 58 V CA -0.470 61.766 62.300 -0.108 0.000 0.932 58 V CB 0.800 32.576 31.823 -0.079 0.000 1.011 58 V HN 0.412 nan 8.190 nan 0.000 0.475 59 L N 5.320 126.408 121.223 -0.225 0.000 2.276 59 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 59 L C 0.382 177.104 176.870 -0.246 0.000 1.061 59 L CA -0.174 54.495 54.840 -0.284 0.000 0.807 59 L CB 0.809 42.639 42.059 -0.381 0.000 1.177 59 L HN 0.627 nan 8.230 nan 0.000 0.429 60 E N 5.246 125.290 120.200 -0.259 0.000 2.081 60 E HA 0.421 4.771 4.350 -0.000 0.000 0.276 60 E C -0.914 175.476 176.600 -0.351 0.000 0.950 60 E CA -0.431 55.818 56.400 -0.253 0.000 0.776 60 E CB 1.438 31.017 29.700 -0.202 0.000 1.094 60 E HN 0.452 nan 8.360 nan 0.000 0.402 61 L N 3.536 124.556 121.223 -0.337 0.000 2.379 61 L HA 0.294 4.634 4.340 -0.000 0.000 0.269 61 L C -1.548 175.162 176.870 -0.267 0.000 1.084 61 L CA -2.200 52.388 54.840 -0.420 0.000 0.802 61 L CB 0.380 42.116 42.059 -0.539 0.000 1.175 61 L HN 0.233 nan 8.230 nan 0.000 0.448 62 P HA -0.191 nan 4.420 nan 0.000 0.218 62 P C 0.212 177.492 177.300 -0.032 0.000 1.147 62 P CA 1.297 64.350 63.100 -0.078 0.000 0.827 62 P CB 0.054 31.766 31.700 0.020 0.000 0.778 63 D N -0.791 119.596 120.400 -0.021 0.000 2.977 63 D HA 0.123 4.763 4.640 -0.000 0.000 0.241 63 D C 1.500 177.786 176.300 -0.023 0.000 1.206 63 D CA 0.582 54.588 54.000 0.010 0.000 0.902 63 D CB -1.224 39.614 40.800 0.064 0.000 1.131 63 D HN 0.085 nan 8.370 nan 0.000 0.447 64 G N 1.056 109.831 108.800 -0.042 0.000 2.291 64 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.287 64 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.287 64 G C 0.635 175.497 174.900 -0.063 0.000 0.998 64 G CA 0.327 45.397 45.100 -0.050 0.000 0.728 64 G HN 0.332 nan 8.290 nan 0.000 0.519 65 Q N 0.298 120.050 119.800 -0.079 0.000 2.337 65 Q HA 0.362 4.702 4.340 -0.000 0.000 0.270 65 Q C 0.594 176.529 176.000 -0.108 0.000 1.002 65 Q CA 1.013 56.766 55.803 -0.083 0.000 0.888 65 Q CB 1.151 29.832 28.738 -0.095 0.000 1.222 65 Q HN 0.673 nan 8.270 nan 0.000 0.400 66 S N 2.412 118.059 115.700 -0.088 0.000 2.252 66 S HA 0.377 4.847 4.470 -0.000 0.000 0.187 66 S C -0.604 173.943 174.600 -0.089 0.000 1.587 66 S CA -0.827 57.315 58.200 -0.096 0.000 1.215 66 S CB 0.183 63.337 63.200 -0.077 0.000 1.085 66 S HN 0.272 nan 8.310 nan 0.000 0.466 67 L N 4.126 125.284 121.223 -0.108 0.000 2.265 67 L HA 0.532 4.872 4.340 -0.000 0.000 0.288 67 L C -2.234 174.572 176.870 -0.106 0.000 1.058 67 L CA -1.960 52.824 54.840 -0.093 0.000 0.809 67 L CB 0.574 42.582 42.059 -0.084 0.000 1.179 67 L HN 0.370 nan 8.230 nan 0.000 0.429 68 P HA 0.283 nan 4.420 nan 0.000 0.287 68 P C -0.630 176.613 177.300 -0.095 0.000 1.307 68 P CA -0.227 62.822 63.100 -0.085 0.000 0.777 68 P CB 1.038 32.695 31.700 -0.071 0.000 0.883 69 T N 1.443 115.944 114.554 -0.088 0.000 2.669 69 T HA 0.814 5.164 4.350 -0.000 0.000 0.283 69 T C -0.679 174.031 174.700 0.017 0.000 1.019 69 T CA -0.823 61.245 62.100 -0.055 0.000 1.039 69 T CB 1.119 69.962 68.868 -0.042 0.000 1.374 69 T HN 0.213 nan 8.240 nan 0.000 0.523 70 L N 0.087 121.392 121.223 0.135 0.000 2.540 70 L HA 0.577 4.917 4.340 -0.000 0.000 0.256 70 L C -1.166 175.914 176.870 0.351 0.000 1.001 70 L CA -1.479 53.477 54.840 0.192 0.000 0.843 70 L CB 2.697 44.829 42.059 0.123 0.000 1.436 70 L HN 0.594 nan 8.230 nan 0.000 0.410 71 V N 1.748 121.856 119.914 0.323 0.000 2.408 71 V HA 0.324 4.444 4.120 -0.000 0.000 0.267 71 V C 0.902 177.085 176.094 0.149 0.000 1.047 71 V CA -0.492 61.969 62.300 0.268 0.000 0.937 71 V CB 0.975 33.029 31.823 0.386 0.000 0.999 71 V HN 0.705 nan 8.190 nan 0.000 0.472 72 R N 2.672 123.235 120.500 0.105 0.000 2.223 72 R HA 0.150 4.490 4.340 -0.000 0.000 0.198 72 R C 0.561 176.894 176.300 0.055 0.000 0.984 72 R CA 0.419 56.566 56.100 0.077 0.000 1.018 72 R CB 0.466 30.788 30.300 0.036 0.000 0.945 72 R HN 0.953 nan 8.270 nan 0.000 0.479 73 Q N -1.007 118.826 119.800 0.055 0.000 2.479 73 Q HA 0.283 4.623 4.340 -0.000 0.000 0.276 73 Q C -1.929 174.089 176.000 0.030 0.000 0.989 73 Q CA -0.611 55.220 55.803 0.047 0.000 0.864 73 Q CB 2.027 30.791 28.738 0.043 0.000 1.444 73 Q HN -0.159 nan 8.270 nan 0.000 0.388 74 V N 3.179 123.109 119.914 0.027 0.000 2.447 74 V HA 0.377 4.497 4.120 -0.000 0.000 0.292 74 V C -0.781 175.293 176.094 -0.033 0.000 1.021 74 V CA -0.826 61.453 62.300 -0.035 0.000 0.850 74 V CB 1.669 33.444 31.823 -0.080 0.000 1.005 74 V HN 0.763 nan 8.190 nan 0.000 0.426 75 N N 5.593 124.281 118.700 -0.020 0.000 2.458 75 N HA 0.460 5.200 4.740 -0.000 0.000 0.270 75 N C -0.657 174.829 175.510 -0.041 0.000 1.102 75 N CA -0.219 52.821 53.050 -0.017 0.000 0.967 75 N CB 2.121 40.609 38.487 0.002 0.000 1.078 75 N HN 0.488 nan 8.380 nan 0.000 0.471 76 L N 0.897 122.096 121.223 -0.040 0.000 2.360 76 L HA 0.196 4.536 4.340 -0.000 0.000 0.271 76 L C 0.940 177.790 176.870 -0.034 0.000 1.057 76 L CA -0.588 54.226 54.840 -0.044 0.000 0.803 76 L CB 0.861 42.898 42.059 -0.038 0.000 1.207 76 L HN 0.402 nan 8.230 nan 0.000 0.445 77 D N 1.914 122.294 120.400 -0.033 0.000 2.881 77 D HA 0.053 4.693 4.640 -0.000 0.000 0.240 77 D C 0.561 176.848 176.300 -0.023 0.000 1.249 77 D CA -0.033 53.950 54.000 -0.028 0.000 0.839 77 D CB 0.076 40.859 40.800 -0.028 0.000 1.042 77 D HN 0.352 nan 8.370 nan 0.000 0.475 78 K N 0.361 120.748 120.400 -0.022 0.000 1.804 78 K HA -0.290 4.030 4.320 -0.000 0.000 0.138 78 K C 0.033 176.624 176.600 -0.015 0.000 0.925 78 K CA 1.626 57.902 56.287 -0.018 0.000 0.308 78 K CB -1.599 30.890 32.500 -0.017 0.000 0.710 78 K HN 0.538 nan 8.250 nan 0.000 0.806 79 R N 4.196 124.688 120.500 -0.014 0.000 3.853 79 R HA -0.112 4.228 4.340 -0.000 0.000 0.254 79 R C -0.198 176.095 176.300 -0.012 0.000 0.565 79 R CA 0.667 56.760 56.100 -0.012 0.000 1.000 79 R CB -0.806 29.487 30.300 -0.012 0.000 0.943 79 R HN 0.433 nan 8.270 nan 0.000 0.331 80 R N 1.636 122.130 120.500 -0.009 0.000 1.602 80 R HA -0.185 4.155 4.340 -0.000 0.000 0.389 80 R C -0.307 175.986 176.300 -0.011 0.000 1.286 80 R CA 1.087 57.182 56.100 -0.008 0.000 1.170 80 R CB -0.714 29.582 30.300 -0.007 0.000 3.387 80 R HN 0.903 nan 8.270 nan 0.000 0.484 81 R N 2.504 122.997 120.500 -0.010 0.000 2.842 81 R HA 0.077 4.417 4.340 -0.000 0.000 0.260 81 R C 0.531 176.819 176.300 -0.020 0.000 1.495 81 R CA 0.279 56.370 56.100 -0.015 0.000 1.024 81 R CB 0.188 30.482 30.300 -0.010 0.000 1.147 81 R HN 0.323 nan 8.270 nan 0.000 0.553 82 R N 3.223 123.707 120.500 -0.026 0.000 2.437 82 R HA 0.327 4.667 4.340 -0.000 0.000 0.310 82 R C -2.404 173.864 176.300 -0.054 0.000 0.955 82 R CA -2.471 53.610 56.100 -0.033 0.000 0.851 82 R CB 1.474 31.761 30.300 -0.023 0.000 1.161 82 R HN 0.251 nan 8.270 nan 0.000 0.446 83 P HA -0.087 nan 4.420 nan 0.000 0.261 83 P C -0.339 176.902 177.300 -0.099 0.000 1.173 83 P CA 0.372 63.396 63.100 -0.126 0.000 0.760 83 P CB 0.770 32.343 31.700 -0.211 0.000 0.783 84 E N 0.849 121.005 120.200 -0.073 0.000 2.290 84 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 84 E C 0.360 176.971 176.600 0.018 0.000 0.948 84 E CA 0.937 57.320 56.400 -0.029 0.000 0.895 84 E CB 0.383 30.075 29.700 -0.014 0.000 0.865 84 E HN 0.598 nan 8.360 nan 0.000 0.486 85 H N -0.867 118.103 119.070 -0.166 0.000 3.112 85 H HA 0.297 4.853 4.556 -0.000 0.000 0.347 85 H C -1.563 173.619 175.328 -0.244 0.000 1.188 85 H CA -0.512 55.433 56.048 -0.171 0.000 1.240 85 H CB 1.835 31.535 29.762 -0.104 0.000 1.920 85 H HN -0.166 nan 8.280 nan 0.000 0.535 86 V N 1.747 121.190 119.914 -0.784 0.000 2.525 86 V HA 0.360 4.479 4.120 -0.000 0.000 0.299 86 V C -0.422 175.185 176.094 -0.812 0.000 1.034 86 V CA -0.941 60.927 62.300 -0.721 0.000 0.863 86 V CB 1.786 33.058 31.823 -0.919 0.000 0.999 86 V HN 0.670 nan 8.190 nan 0.000 0.423 87 D N 4.196 124.329 120.400 -0.445 0.000 2.198 87 D HA 0.509 5.149 4.640 -0.000 0.000 0.245 87 D C -1.002 175.101 176.300 -0.329 0.000 1.079 87 D CA -0.125 53.759 54.000 -0.193 0.000 0.854 87 D CB 2.155 43.097 40.800 0.238 0.000 1.148 87 D HN 0.464 nan 8.370 nan 0.000 0.456 88 F N 1.092 121.040 119.950 -0.004 0.000 2.436 88 F HA 0.307 4.834 4.527 -0.000 0.000 0.340 88 F C 0.082 175.779 175.800 -0.172 0.000 1.113 88 F CA -1.248 56.738 58.000 -0.023 0.000 1.022 88 F CB 1.883 40.896 39.000 0.023 0.000 1.128 88 F HN 0.275 nan 8.300 nan 0.000 0.466 89 F N 4.553 124.458 119.950 -0.075 0.000 2.371 89 F HA 0.478 5.005 4.527 -0.000 0.000 0.363 89 F C -0.453 175.300 175.800 -0.078 0.000 1.122 89 F CA -1.044 56.830 58.000 -0.210 0.000 1.129 89 F CB 0.629 39.558 39.000 -0.119 0.000 1.173 89 F HN 0.047 nan 8.300 nan 0.000 0.489 90 V N 7.718 127.613 119.914 -0.032 0.000 2.439 90 V HA 0.054 4.174 4.120 -0.000 0.000 0.271 90 V C 0.542 176.393 176.094 -0.405 0.000 1.040 90 V CA -0.092 62.119 62.300 -0.149 0.000 1.002 90 V CB 0.650 32.466 31.823 -0.011 0.000 1.000 90 V HN 0.667 nan 8.190 nan 0.000 0.477 91 L N 4.098 125.113 121.223 -0.347 0.000 2.488 91 L HA 0.553 4.893 4.340 -0.000 0.000 0.249 91 L C 0.778 177.529 176.870 -0.198 0.000 1.151 91 L CA 0.004 54.620 54.840 -0.373 0.000 0.806 91 L CB 1.182 43.084 42.059 -0.261 0.000 1.261 91 L HN 0.738 nan 8.230 nan 0.000 0.484 92 S N -1.531 114.078 115.700 -0.153 0.000 3.923 92 S HA 0.210 4.680 4.470 -0.000 0.000 0.280 92 S C -0.465 174.100 174.600 -0.058 0.000 1.070 92 S CA -0.413 57.744 58.200 -0.071 0.000 1.300 92 S CB 0.809 63.993 63.200 -0.027 0.000 1.322 92 S HN 0.779 nan 8.310 nan 0.000 0.762 93 D N 0.360 120.740 120.400 -0.034 0.000 2.513 93 D HA 0.102 4.742 4.640 -0.000 0.000 0.222 93 D C -0.789 175.499 176.300 -0.019 0.000 1.210 93 D CA -0.069 53.913 54.000 -0.029 0.000 0.825 93 D CB 0.237 41.023 40.800 -0.023 0.000 1.037 93 D HN 0.200 nan 8.370 nan 0.000 0.506 94 E N 3.327 123.518 120.200 -0.015 0.000 2.052 94 E HA 0.194 4.544 4.350 -0.000 0.000 0.283 94 E C -2.135 174.463 176.600 -0.004 0.000 1.071 94 E CA -2.025 54.376 56.400 0.002 0.000 0.851 94 E CB 1.131 30.846 29.700 0.025 0.000 1.066 94 E HN 0.214 nan 8.360 nan 0.000 0.396 95 P HA -0.102 nan 4.420 nan 0.000 0.253 95 P C -0.039 177.270 177.300 0.015 0.000 1.159 95 P CA 0.372 63.471 63.100 -0.002 0.000 0.779 95 P CB 0.496 32.195 31.700 -0.001 0.000 0.745 96 V N 3.793 123.716 119.914 0.014 0.000 2.732 96 V HA 0.228 4.348 4.120 -0.000 0.000 0.310 96 V C 0.366 176.498 176.094 0.064 0.000 1.053 96 V CA -0.745 61.592 62.300 0.062 0.000 0.957 96 V CB 1.878 33.733 31.823 0.054 0.000 1.018 96 V HN 0.383 nan 8.190 nan 0.000 0.452 97 E N 4.836 125.093 120.200 0.095 0.000 2.366 97 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 97 E C -0.218 176.431 176.600 0.082 0.000 1.051 97 E CA 0.169 56.602 56.400 0.055 0.000 0.884 97 E CB 1.177 30.902 29.700 0.041 0.000 1.006 97 E HN 0.684 nan 8.360 nan 0.000 0.417 98 M N -0.607 119.007 119.600 0.024 0.000 3.122 98 M HA 0.353 4.833 4.480 -0.000 0.000 0.267 98 M C -1.706 174.603 176.300 0.015 0.000 0.971 98 M CA -0.845 54.509 55.300 0.089 0.000 0.788 98 M CB 0.957 33.618 32.600 0.100 0.000 1.611 98 M HN 0.336 nan 8.290 nan 0.000 0.560 99 Y N 0.168 120.462 120.300 -0.011 0.000 2.354 99 Y HA 0.794 5.344 4.550 -0.000 0.000 0.322 99 Y C -0.241 175.684 175.900 0.042 0.000 1.253 99 Y CA -0.658 57.453 58.100 0.018 0.000 1.272 99 Y CB 1.888 40.352 38.460 0.007 0.000 1.255 99 Y HN 0.515 nan 8.280 nan 0.000 0.500 100 V N 3.474 123.541 119.914 0.254 0.000 2.733 100 V HA 0.309 4.429 4.120 -0.000 0.000 0.306 100 V C -2.368 173.877 176.094 0.252 0.000 1.084 100 V CA -2.322 60.108 62.300 0.217 0.000 0.905 100 V CB 2.246 34.113 31.823 0.073 0.000 1.010 100 V HN 0.540 nan 8.190 nan 0.000 0.424 101 P HA 0.198 nan 4.420 nan 0.000 0.271 101 P C -1.139 176.231 177.300 0.117 0.000 1.233 101 P CA 0.159 63.336 63.100 0.127 0.000 0.795 101 P CB 0.428 32.168 31.700 0.065 0.000 0.936 102 L N 0.575 121.839 121.223 0.068 0.000 2.439 102 L HA 0.460 4.800 4.340 -0.000 0.000 0.270 102 L C 0.414 177.173 176.870 -0.184 0.000 0.972 102 L CA -0.743 54.026 54.840 -0.118 0.000 0.836 102 L CB 1.991 43.857 42.059 -0.322 0.000 1.255 102 L HN 0.251 nan 8.230 nan 0.000 0.404 103 R N 1.971 122.362 120.500 -0.182 0.000 2.539 103 R HA 0.482 4.822 4.340 -0.000 0.000 0.275 103 R C -1.250 174.864 176.300 -0.310 0.000 1.077 103 R CA -0.160 55.830 56.100 -0.184 0.000 1.097 103 R CB 0.952 31.094 30.300 -0.264 0.000 1.018 103 R HN 0.334 nan 8.270 nan 0.000 0.483 104 F N 1.647 121.584 119.950 -0.023 0.000 2.434 104 F HA 0.195 4.722 4.527 -0.000 0.000 0.367 104 F C 0.265 176.060 175.800 -0.008 0.000 1.093 104 F CA -0.736 57.264 58.000 0.000 0.000 1.085 104 F CB 1.382 40.384 39.000 0.003 0.000 1.322 104 F HN 0.161 nan 8.300 nan 0.000 0.452 105 V N 3.963 123.936 119.914 0.098 0.000 2.843 105 V HA 0.624 4.744 4.120 -0.000 0.000 0.305 105 V C 0.812 176.949 176.094 0.072 0.000 1.065 105 V CA 0.925 63.262 62.300 0.063 0.000 1.116 105 V CB 0.685 32.531 31.823 0.038 0.000 0.968 105 V HN 1.001 nan 8.190 nan 0.000 0.487 106 G N 4.938 113.767 108.800 0.049 0.000 2.801 106 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 106 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 106 G C -0.100 174.826 174.900 0.044 0.000 1.385 106 G CA -0.082 45.042 45.100 0.040 0.000 0.894 106 G HN 1.246 nan 8.290 nan 0.000 0.562 107 T N 3.448 118.021 114.554 0.032 0.000 3.029 107 T HA 0.558 4.908 4.350 -0.000 0.000 0.346 107 T C -1.979 172.736 174.700 0.025 0.000 1.211 107 T CA -0.487 61.628 62.100 0.025 0.000 1.009 107 T CB 1.502 70.379 68.868 0.015 0.000 1.084 107 T HN 0.673 nan 8.240 nan 0.000 0.536 108 P HA 0.219 nan 4.420 nan 0.000 0.264 108 P C 0.219 177.530 177.300 0.017 0.000 1.193 108 P CA -0.316 62.803 63.100 0.031 0.000 0.763 108 P CB 0.414 32.136 31.700 0.037 0.000 0.810 109 A N 2.852 125.682 122.820 0.017 0.000 2.615 109 A HA 0.343 4.663 4.320 -0.000 0.000 0.230 109 A C 1.197 178.785 177.584 0.007 0.000 1.062 109 A CA 0.927 52.971 52.037 0.011 0.000 0.758 109 A CB -1.180 17.828 19.000 0.013 0.000 0.995 109 A HN 1.056 nan 8.150 nan 0.000 0.511 110 G N -0.715 108.087 108.800 0.003 0.000 2.932 110 G HA2 0.259 4.219 3.960 -0.000 0.000 0.180 110 G HA3 0.259 4.219 3.960 -0.000 0.000 0.180 110 G C -0.056 174.842 174.900 -0.003 0.000 1.072 110 G CA 0.182 45.280 45.100 -0.002 0.000 0.997 110 G HN 2.228 nan 8.290 nan 0.000 0.541 111 V N -0.418 119.495 119.914 -0.001 0.000 3.210 111 V HA 0.201 4.321 4.120 -0.000 0.000 0.251 111 V C 2.056 178.150 176.094 0.000 0.000 1.795 111 V CA 1.795 64.095 62.300 -0.001 0.000 0.999 111 V CB -0.280 31.543 31.823 0.001 0.000 0.941 111 V HN 0.541 nan 8.190 nan 0.000 0.358 112 R N 1.632 122.133 120.500 0.001 0.000 2.066 112 R HA 0.336 4.675 4.340 -0.000 0.000 0.224 112 R C 1.842 178.143 176.300 0.001 0.000 1.122 112 R CA 2.292 58.393 56.100 0.002 0.000 0.974 112 R CB -0.345 29.957 30.300 0.003 0.000 0.871 112 R HN 0.538 nan 8.270 nan 0.000 0.435 113 A N -1.047 121.773 122.820 0.000 0.000 2.220 113 A HA 0.488 4.808 4.320 -0.000 0.000 0.211 113 A C 0.929 178.512 177.584 -0.002 0.000 1.176 113 A CA 0.622 52.659 52.037 -0.001 0.000 0.834 113 A CB -0.158 18.842 19.000 -0.000 0.000 0.868 113 A HN 0.589 nan 8.150 nan 0.000 0.488 114 G N -1.591 107.208 108.800 -0.003 0.000 2.445 114 G HA2 0.439 4.399 3.960 -0.000 0.000 0.212 114 G HA3 0.439 4.399 3.960 -0.000 0.000 0.212 114 G C 0.799 175.695 174.900 -0.007 0.000 1.217 114 G CA 0.113 45.210 45.100 -0.005 0.000 1.002 114 G HN 2.416 nan 8.290 nan 0.000 0.574 115 G N -2.463 106.332 108.800 -0.009 0.000 2.850 115 G HA2 0.437 4.397 3.960 -0.000 0.000 0.686 115 G HA3 0.437 4.397 3.960 -0.000 0.000 0.686 115 G C -0.540 174.350 174.900 -0.016 0.000 1.164 115 G CA 0.306 45.398 45.100 -0.012 0.000 0.826 115 G HN 1.982 nan 8.290 nan 0.000 0.586 116 V N 3.669 123.570 119.914 -0.023 0.000 2.841 116 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 116 V C 0.953 177.021 176.094 -0.044 0.000 1.090 116 V CA -0.488 61.793 62.300 -0.032 0.000 0.930 116 V CB 1.765 33.568 31.823 -0.033 0.000 1.014 116 V HN 1.374 nan 8.190 nan 0.000 0.425 117 L N 1.485 122.673 121.223 -0.058 0.000 2.476 117 L HA 0.568 4.908 4.340 -0.000 0.000 0.264 117 L C -0.137 176.669 176.870 -0.107 0.000 1.224 117 L CA 0.004 54.796 54.840 -0.079 0.000 0.821 117 L CB 0.493 42.493 42.059 -0.098 0.000 1.101 117 L HN 0.849 nan 8.230 nan 0.000 0.488 118 Q N 1.451 121.182 119.800 -0.117 0.000 2.320 118 Q HA 0.199 4.539 4.340 -0.000 0.000 0.268 118 Q C -0.986 174.922 176.000 -0.153 0.000 1.023 118 Q CA -0.594 55.141 55.803 -0.114 0.000 0.744 118 Q CB 1.390 30.087 28.738 -0.068 0.000 1.246 118 Q HN 0.838 nan 8.270 nan 0.000 0.462 119 E N 5.344 125.415 120.200 -0.215 0.000 2.127 119 E HA 0.019 4.369 4.350 -0.000 0.000 0.295 119 E C 0.327 176.891 176.600 -0.061 0.000 1.155 119 E CA -0.030 56.214 56.400 -0.259 0.000 1.201 119 E CB -0.315 29.183 29.700 -0.337 0.000 1.083 119 E HN 0.680 nan 8.360 nan 0.000 0.472 120 I N 0.932 121.496 120.570 -0.010 0.000 3.233 120 I HA -0.177 3.993 4.170 -0.000 0.000 0.287 120 I C 0.197 176.402 176.117 0.146 0.000 1.329 120 I CA 0.907 62.235 61.300 0.047 0.000 1.385 120 I CB -0.904 37.125 38.000 0.048 0.000 1.053 120 I HN 0.620 nan 8.210 nan 0.000 0.525 121 H N -0.508 118.620 119.070 0.097 0.000 5.313 121 H HA 0.113 4.669 4.556 -0.000 0.000 0.797 121 H C 0.938 176.414 175.328 0.247 0.000 1.957 121 H CA -0.311 55.835 56.048 0.164 0.000 1.552 121 H CB 0.245 30.108 29.762 0.168 0.000 3.837 121 H HN -0.039 nan 8.280 nan 0.000 0.646 122 R N 1.636 122.331 120.500 0.324 0.000 2.241 122 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 122 R C -0.751 175.761 176.300 0.352 0.000 1.101 122 R CA 1.841 58.146 56.100 0.341 0.000 0.995 122 R CB 0.162 30.573 30.300 0.184 0.000 0.870 122 R HN 0.661 nan 8.270 nan 0.000 0.463 123 D N -0.457 120.210 120.400 0.446 0.000 2.688 123 D HA 0.157 4.797 4.640 -0.000 0.000 0.210 123 D C -0.208 176.420 176.300 0.545 0.000 1.333 123 D CA -0.726 53.535 54.000 0.434 0.000 0.920 123 D CB 0.794 41.895 40.800 0.502 0.000 1.554 123 D HN 0.200 nan 8.370 nan 0.000 0.579 124 I N -0.607 120.111 120.570 0.246 0.000 2.934 124 I HA 0.634 4.804 4.170 -0.000 0.000 0.315 124 I C -0.834 175.213 176.117 -0.118 0.000 0.997 124 I CA -1.283 60.031 61.300 0.023 0.000 1.184 124 I CB 1.443 39.331 38.000 -0.187 0.000 1.400 124 I HN 0.530 nan 8.210 nan 0.000 0.549 125 L N 5.106 126.075 121.223 -0.423 0.000 2.343 125 L HA 0.771 5.111 4.340 -0.000 0.000 0.275 125 L C -0.627 176.092 176.870 -0.252 0.000 1.056 125 L CA -0.643 53.863 54.840 -0.558 0.000 0.804 125 L CB 1.555 43.045 42.059 -0.949 0.000 1.203 125 L HN 0.739 nan 8.230 nan 0.000 0.440 126 V N 1.000 120.816 119.914 -0.163 0.000 3.147 126 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 126 V C -0.947 175.111 176.094 -0.060 0.000 1.209 126 V CA -1.172 61.071 62.300 -0.096 0.000 1.023 126 V CB 1.697 33.477 31.823 -0.073 0.000 1.059 126 V HN 0.835 nan 8.190 nan 0.000 0.435 127 K N 1.400 121.775 120.400 -0.043 0.000 2.322 127 K HA 0.714 5.034 4.320 -0.000 0.000 0.283 127 K C -1.380 175.206 176.600 -0.023 0.000 1.042 127 K CA -0.207 56.066 56.287 -0.023 0.000 0.958 127 K CB 1.251 33.741 32.500 -0.017 0.000 0.984 127 K HN 0.745 nan 8.250 nan 0.000 0.473 128 V N 2.272 122.177 119.914 -0.015 0.000 2.969 128 V HA 0.117 4.237 4.120 -0.000 0.000 0.304 128 V C -0.934 175.149 176.094 -0.019 0.000 1.192 128 V CA -0.912 61.375 62.300 -0.022 0.000 0.962 128 V CB 2.200 34.007 31.823 -0.028 0.000 1.045 128 V HN 0.878 nan 8.190 nan 0.000 0.428 129 S N 4.545 120.231 115.700 -0.024 0.000 2.513 129 S HA 0.404 4.874 4.470 -0.000 0.000 0.276 129 S C -1.525 173.055 174.600 -0.033 0.000 1.254 129 S CA -1.274 56.911 58.200 -0.026 0.000 1.053 129 S CB 1.537 64.722 63.200 -0.024 0.000 0.958 129 S HN 0.576 nan 8.310 nan 0.000 0.491 130 P HA -0.161 nan 4.420 nan 0.000 0.218 130 P C 0.994 178.273 177.300 -0.036 0.000 1.154 130 P CA 1.431 64.506 63.100 -0.042 0.000 0.872 130 P CB 0.046 31.713 31.700 -0.054 0.000 0.790 131 R N -1.431 119.049 120.500 -0.034 0.000 2.303 131 R HA -0.038 4.302 4.340 -0.000 0.000 0.225 131 R C 0.080 176.361 176.300 -0.031 0.000 1.114 131 R CA 0.772 56.853 56.100 -0.030 0.000 1.007 131 R CB -0.579 29.704 30.300 -0.028 0.000 0.861 131 R HN 0.302 nan 8.270 nan 0.000 0.471 132 N N 0.429 119.108 118.700 -0.034 0.000 2.685 132 N HA 0.218 4.958 4.740 -0.000 0.000 0.252 132 N C -1.284 174.199 175.510 -0.045 0.000 1.261 132 N CA -0.171 52.855 53.050 -0.040 0.000 0.768 132 N CB 1.380 39.844 38.487 -0.039 0.000 1.304 132 N HN -0.005 nan 8.380 nan 0.000 0.536 133 I N 2.785 123.326 120.570 -0.048 0.000 2.428 133 I HA 0.241 4.411 4.170 -0.000 0.000 0.279 133 I C -1.899 174.172 176.117 -0.077 0.000 1.040 133 I CA -1.684 59.583 61.300 -0.055 0.000 1.171 133 I CB 1.490 39.462 38.000 -0.047 0.000 1.312 133 I HN 0.008 nan 8.210 nan 0.000 0.470 134 P HA 0.029 nan 4.420 nan 0.000 0.262 134 P C 0.451 177.663 177.300 -0.147 0.000 1.182 134 P CA 0.287 63.304 63.100 -0.138 0.000 0.761 134 P CB 1.237 32.856 31.700 -0.134 0.000 0.795 135 E N 1.629 121.724 120.200 -0.176 0.000 2.012 135 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 135 E C 0.678 177.293 176.600 0.024 0.000 1.007 135 E CA 1.453 57.810 56.400 -0.072 0.000 0.816 135 E CB -0.126 29.613 29.700 0.064 0.000 0.762 135 E HN 0.646 nan 8.360 nan 0.000 0.451 136 F N -2.025 117.919 119.950 -0.009 0.000 2.953 136 F HA 0.623 5.150 4.527 -0.000 0.000 0.360 136 F C -0.625 175.151 175.800 -0.041 0.000 1.249 136 F CA -1.370 56.617 58.000 -0.021 0.000 1.063 136 F CB 0.997 39.990 39.000 -0.012 0.000 1.500 136 F HN -0.328 nan 8.300 nan 0.000 0.517 137 I N 0.807 121.534 120.570 0.261 0.000 2.644 137 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 137 I C -0.905 175.277 176.117 0.107 0.000 1.180 137 I CA -0.812 60.534 61.300 0.077 0.000 1.040 137 I CB 1.875 39.865 38.000 -0.016 0.000 1.255 137 I HN 0.728 nan 8.210 nan 0.000 0.422 138 E N 3.968 124.215 120.200 0.078 0.000 2.354 138 E HA 0.394 4.744 4.350 -0.000 0.000 0.269 138 E C -0.870 175.670 176.600 -0.100 0.000 1.036 138 E CA -0.365 56.050 56.400 0.025 0.000 0.876 138 E CB 1.841 31.579 29.700 0.064 0.000 1.009 138 E HN 0.232 nan 8.360 nan 0.000 0.416 139 V N 3.601 123.404 119.914 -0.185 0.000 2.304 139 V HA 0.025 4.145 4.120 -0.000 0.000 0.278 139 V C -0.504 175.571 176.094 -0.032 0.000 1.018 139 V CA -0.792 61.404 62.300 -0.174 0.000 0.814 139 V CB 1.061 32.628 31.823 -0.426 0.000 1.021 139 V HN 0.650 nan 8.190 nan 0.000 0.440 140 D N 2.877 123.277 120.400 0.001 0.000 2.488 140 D HA -0.027 4.613 4.640 -0.000 0.000 0.260 140 D C 0.488 176.819 176.300 0.053 0.000 1.273 140 D CA 0.135 54.151 54.000 0.028 0.000 0.912 140 D CB -0.050 40.762 40.800 0.021 0.000 0.982 140 D HN 0.313 nan 8.370 nan 0.000 0.492 141 V N 0.694 120.660 119.914 0.087 0.000 2.521 141 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 141 V C 0.765 176.912 176.094 0.089 0.000 1.034 141 V CA 1.080 63.446 62.300 0.110 0.000 1.045 141 V CB 0.934 32.868 31.823 0.186 0.000 0.974 141 V HN 0.512 nan 8.190 nan 0.000 0.480 142 S N 3.558 119.296 115.700 0.064 0.000 4.419 142 S HA 0.090 4.560 4.470 -0.000 0.000 0.161 142 S C 1.322 175.943 174.600 0.036 0.000 1.008 142 S CA 0.350 58.578 58.200 0.048 0.000 1.336 142 S CB -0.436 62.790 63.200 0.043 0.000 1.536 142 S HN 1.321 nan 8.310 nan 0.000 0.429 143 G N 2.241 111.062 108.800 0.034 0.000 3.332 143 G HA2 0.473 4.433 3.960 -0.000 0.000 0.242 143 G HA3 0.473 4.433 3.960 -0.000 0.000 0.242 143 G C -0.175 174.743 174.900 0.030 0.000 1.276 143 G CA 0.141 45.257 45.100 0.028 0.000 0.988 143 G HN 0.349 nan 8.290 nan 0.000 0.517 144 L N 0.842 122.086 121.223 0.034 0.000 2.342 144 L HA 0.525 4.864 4.340 -0.000 0.000 0.276 144 L C -0.337 176.549 176.870 0.027 0.000 0.997 144 L CA -1.054 53.807 54.840 0.035 0.000 0.838 144 L CB 1.086 43.174 42.059 0.048 0.000 1.224 144 L HN 0.044 nan 8.230 nan 0.000 0.416 145 E N 2.149 122.362 120.200 0.021 0.000 2.267 145 E HA 0.328 4.678 4.350 -0.000 0.000 0.258 145 E C 1.284 177.891 176.600 0.011 0.000 1.074 145 E CA -0.517 55.892 56.400 0.014 0.000 0.915 145 E CB 1.155 30.863 29.700 0.013 0.000 1.186 145 E HN 0.506 nan 8.360 nan 0.000 0.439 146 I N -0.580 119.993 120.570 0.006 0.000 2.874 146 I HA -0.103 4.067 4.170 -0.000 0.000 0.271 146 I C 1.301 177.420 176.117 0.004 0.000 1.263 146 I CA 1.467 62.768 61.300 0.001 0.000 1.443 146 I CB -0.701 37.298 38.000 -0.001 0.000 1.100 146 I HN 0.431 nan 8.210 nan 0.000 0.480 147 G N 2.402 111.208 108.800 0.009 0.000 2.844 147 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.211 147 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.211 147 G C 0.307 175.215 174.900 0.013 0.000 1.368 147 G CA 1.538 46.645 45.100 0.013 0.000 0.815 147 G HN 0.695 nan 8.290 nan 0.000 0.649 148 D N -1.362 119.050 120.400 0.020 0.000 2.541 148 D HA 0.558 5.198 4.640 -0.000 0.000 0.276 148 D C 0.315 176.619 176.300 0.007 0.000 1.190 148 D CA 0.089 54.102 54.000 0.022 0.000 1.095 148 D CB 0.862 41.693 40.800 0.051 0.000 1.173 148 D HN 0.622 nan 8.370 nan 0.000 0.604 149 S N -1.743 113.954 115.700 -0.006 0.000 2.705 149 S HA 0.667 5.137 4.470 -0.000 0.000 0.280 149 S C -1.267 173.332 174.600 -0.001 0.000 1.174 149 S CA -1.062 57.119 58.200 -0.031 0.000 0.823 149 S CB 0.892 64.027 63.200 -0.108 0.000 1.162 149 S HN 0.709 nan 8.310 nan 0.000 0.487 150 L N -0.111 121.136 121.223 0.041 0.000 2.301 150 L HA 0.892 5.232 4.340 -0.000 0.000 0.264 150 L C -0.695 176.357 176.870 0.305 0.000 1.016 150 L CA -0.711 54.282 54.840 0.255 0.000 0.821 150 L CB 0.318 42.493 42.059 0.193 0.000 1.346 150 L HN 1.134 nan 8.230 nan 0.000 0.429 151 H N -0.932 118.159 119.070 0.036 0.000 2.948 151 H HA 0.849 5.404 4.556 -0.000 0.000 0.315 151 H C 0.139 175.465 175.328 -0.003 0.000 1.360 151 H CA -0.661 55.399 56.048 0.019 0.000 1.125 151 H CB 0.330 30.107 29.762 0.025 0.000 1.844 151 H HN 1.137 nan 8.280 nan 0.000 0.529 152 A N -0.045 122.822 122.820 0.077 0.000 5.818 152 A HA -0.226 4.094 4.320 -0.000 0.000 0.265 152 A C 0.846 178.415 177.584 -0.026 0.000 2.155 152 A CA 0.888 52.914 52.037 -0.018 0.000 0.711 152 A CB -2.044 16.902 19.000 -0.090 0.000 1.085 152 A HN 1.387 nan 8.150 nan 0.000 0.357 153 S N 1.103 116.778 115.700 -0.042 0.000 4.085 153 S HA 0.400 4.870 4.470 -0.000 0.000 0.189 153 S C -0.358 174.226 174.600 -0.026 0.000 1.392 153 S CA 0.703 58.882 58.200 -0.036 0.000 0.972 153 S CB -1.264 61.913 63.200 -0.038 0.000 1.482 153 S HN 0.477 nan 8.310 nan 0.000 0.446 154 D N 2.312 122.704 120.400 -0.014 0.000 2.891 154 D HA 0.377 5.017 4.640 -0.000 0.000 0.312 154 D C -0.767 175.527 176.300 -0.010 0.000 1.354 154 D CA -0.004 53.996 54.000 -0.001 0.000 0.838 154 D CB 0.398 41.216 40.800 0.031 0.000 1.117 154 D HN 0.372 nan 8.370 nan 0.000 0.473 155 L N -0.371 120.838 121.223 -0.024 0.000 2.472 155 L HA 0.375 4.715 4.340 -0.000 0.000 0.260 155 L C 0.160 177.009 176.870 -0.035 0.000 0.963 155 L CA -1.085 53.734 54.840 -0.035 0.000 0.829 155 L CB 2.575 44.604 42.059 -0.050 0.000 1.348 155 L HN -0.276 nan 8.230 nan 0.000 0.408 156 K N 3.099 123.478 120.400 -0.035 0.000 2.021 156 K HA 0.179 4.499 4.320 -0.000 0.000 0.238 156 K C -0.541 176.030 176.600 -0.047 0.000 1.149 156 K CA -0.233 56.032 56.287 -0.036 0.000 1.105 156 K CB 0.063 32.544 32.500 -0.032 0.000 1.246 156 K HN 0.468 nan 8.250 nan 0.000 0.307 157 L N 7.134 128.330 121.223 -0.044 0.000 2.536 157 L HA 0.120 4.460 4.340 -0.000 0.000 0.282 157 L C -1.689 175.151 176.870 -0.051 0.000 1.147 157 L CA -1.280 53.530 54.840 -0.049 0.000 0.936 157 L CB -0.173 41.860 42.059 -0.044 0.000 1.279 157 L HN 0.463 nan 8.230 nan 0.000 0.461 158 P HA 0.028 nan 4.420 nan 0.000 0.269 158 P C -2.484 174.786 177.300 -0.051 0.000 1.205 158 P CA -0.970 62.092 63.100 -0.063 0.000 0.780 158 P CB -0.482 31.168 31.700 -0.083 0.000 0.858 159 P HA 0.094 nan 4.420 nan 0.000 0.264 159 P C 0.983 178.260 177.300 -0.038 0.000 1.193 159 P CA 1.343 64.420 63.100 -0.038 0.000 0.763 159 P CB -0.096 31.584 31.700 -0.034 0.000 0.810 160 G N 1.544 110.324 108.800 -0.033 0.000 2.175 160 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 160 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 160 G C -0.117 174.763 174.900 -0.034 0.000 0.982 160 G CA -0.217 44.864 45.100 -0.032 0.000 0.641 160 G HN 0.513 nan 8.290 nan 0.000 0.527 161 V N 2.445 122.336 119.914 -0.038 0.000 2.327 161 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 161 V C 0.040 176.110 176.094 -0.040 0.000 1.019 161 V CA -0.685 61.590 62.300 -0.041 0.000 0.814 161 V CB 1.102 32.895 31.823 -0.050 0.000 1.040 161 V HN 0.470 nan 8.190 nan 0.000 0.440 162 E N 5.333 125.512 120.200 -0.035 0.000 2.167 162 E HA 0.489 4.839 4.350 -0.000 0.000 0.284 162 E C 0.088 176.664 176.600 -0.040 0.000 1.016 162 E CA -0.800 55.580 56.400 -0.034 0.000 0.817 162 E CB 1.837 31.521 29.700 -0.027 0.000 1.080 162 E HN 0.705 nan 8.360 nan 0.000 0.397 163 L N 0.384 121.582 121.223 -0.042 0.000 2.678 163 L HA 0.120 4.460 4.340 -0.000 0.000 0.285 163 L C 0.153 176.993 176.870 -0.050 0.000 1.233 163 L CA 0.131 54.941 54.840 -0.050 0.000 0.920 163 L CB 0.053 42.085 42.059 -0.046 0.000 1.176 163 L HN 0.697 nan 8.230 nan 0.000 0.495 164 A N 3.498 126.280 122.820 -0.064 0.000 2.709 164 A HA 0.538 4.858 4.320 -0.000 0.000 0.241 164 A C 0.609 178.149 177.584 -0.073 0.000 0.879 164 A CA -0.128 51.873 52.037 -0.061 0.000 1.120 164 A CB 0.455 19.421 19.000 -0.058 0.000 1.226 164 A HN 0.639 nan 8.150 nan 0.000 0.468 165 V N -0.462 119.409 119.914 -0.071 0.000 3.050 165 V HA 0.057 4.177 4.120 -0.000 0.000 0.223 165 V C 2.185 178.264 176.094 -0.026 0.000 1.162 165 V CA 2.018 64.281 62.300 -0.061 0.000 1.247 165 V CB 0.595 32.369 31.823 -0.082 0.000 1.125 165 V HN 0.614 nan 8.190 nan 0.000 0.508 166 S N 0.170 115.857 115.700 -0.022 0.000 2.998 166 S HA 0.308 4.778 4.470 -0.000 0.000 0.208 166 S C -1.859 172.732 174.600 -0.015 0.000 0.876 166 S CA -0.049 58.147 58.200 -0.007 0.000 0.836 166 S CB -1.415 61.790 63.200 0.009 0.000 0.817 166 S HN 0.540 nan 8.310 nan 0.000 0.631 167 P HA 0.740 nan 4.420 nan 0.000 0.292 167 P C -0.782 176.502 177.300 -0.026 0.000 1.287 167 P CA 0.199 63.282 63.100 -0.027 0.000 0.800 167 P CB 1.787 33.463 31.700 -0.040 0.000 0.945 168 E N 0.146 120.348 120.200 0.002 0.000 1.428 168 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 168 E C -0.347 176.344 176.600 0.152 0.000 0.800 168 E CA 0.052 56.467 56.400 0.025 0.000 1.037 168 E CB -0.824 28.886 29.700 0.016 0.000 4.011 168 E HN 0.571 nan 8.360 nan 0.000 0.600 169 E N 1.319 121.595 120.200 0.128 0.000 2.180 169 E HA 0.263 4.613 4.350 -0.000 0.000 0.283 169 E C -0.131 176.580 176.600 0.185 0.000 1.061 169 E CA 0.054 56.544 56.400 0.150 0.000 0.861 169 E CB 0.717 30.484 29.700 0.113 0.000 1.056 169 E HN 0.119 nan 8.360 nan 0.000 0.407 170 T N 3.555 118.187 114.554 0.130 0.000 2.792 170 T HA 0.047 4.397 4.350 -0.000 0.000 0.286 170 T C 1.077 175.821 174.700 0.072 0.000 0.970 170 T CA -0.310 61.756 62.100 -0.057 0.000 1.187 170 T CB -0.203 68.498 68.868 -0.278 0.000 0.915 170 T HN 0.598 nan 8.240 nan 0.000 0.529 171 I N 1.191 121.819 120.570 0.097 0.000 3.712 171 I HA 0.630 4.800 4.170 -0.000 0.000 0.342 171 I C 0.348 176.616 176.117 0.253 0.000 1.487 171 I CA -0.704 60.701 61.300 0.176 0.000 1.179 171 I CB -1.375 36.696 38.000 0.118 0.000 1.403 171 I HN 1.069 nan 8.210 nan 0.000 0.444 172 A N 1.161 124.064 122.820 0.138 0.000 2.432 172 A HA 0.530 4.850 4.320 -0.000 0.000 0.685 172 A C -0.901 176.682 177.584 -0.001 0.000 0.140 172 A CA -0.264 51.804 52.037 0.053 0.000 0.037 172 A CB -1.190 17.833 19.000 0.039 0.000 3.966 172 A HN 1.508 nan 8.150 nan 0.000 0.547 173 A N 0.872 123.668 122.820 -0.040 0.000 2.498 173 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 173 A C -0.639 176.919 177.584 -0.043 0.000 1.075 173 A CA -0.108 51.904 52.037 -0.041 0.000 0.714 173 A CB 1.633 20.603 19.000 -0.050 0.000 1.299 173 A HN 2.104 nan 8.150 nan 0.000 0.407 174 V N 1.887 121.785 119.914 -0.028 0.000 2.394 174 V HA 0.566 4.686 4.120 -0.000 0.000 0.282 174 V C 0.195 176.275 176.094 -0.023 0.000 1.031 174 V CA -0.068 62.216 62.300 -0.027 0.000 0.881 174 V CB 1.012 32.827 31.823 -0.013 0.000 0.982 174 V HN 1.231 nan 8.190 nan 0.000 0.451 175 V N 4.356 124.254 119.914 -0.026 0.000 3.126 175 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 175 V C -2.762 173.322 176.094 -0.017 0.000 1.138 175 V CA -2.428 59.860 62.300 -0.020 0.000 1.034 175 V CB 2.523 34.332 31.823 -0.023 0.000 1.075 175 V HN 0.674 nan 8.190 nan 0.000 0.442 176 P HA 0.487 nan 4.420 nan 0.000 0.286 176 P C -2.555 174.738 177.300 -0.012 0.000 1.261 176 P CA -1.264 61.830 63.100 -0.011 0.000 0.821 176 P CB 0.427 32.123 31.700 -0.008 0.000 1.013 177 P HA 0.144 nan 4.420 nan 0.000 0.291 177 P C -0.305 176.990 177.300 -0.010 0.000 1.287 177 P CA 0.138 63.231 63.100 -0.011 0.000 0.767 177 P CB 0.479 32.174 31.700 -0.009 0.000 1.290 178 E N -0.489 119.705 120.200 -0.009 0.000 2.179 178 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 178 E C 0.002 176.598 176.600 -0.006 0.000 0.945 178 E CA -0.010 56.386 56.400 -0.008 0.000 0.792 178 E CB 1.057 30.753 29.700 -0.008 0.000 1.125 178 E HN 0.703 nan 8.360 nan 0.000 0.397 179 D N 0.000 120.397 120.400 -0.005 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