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 3fin_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 0.000 175.845 175.900 -0.092 0.000 1.272 3 Y CA 0.000 58.057 58.100 -0.072 0.000 1.940 3 Y CB 0.000 38.416 38.460 -0.073 0.000 1.050 4 R N 0.467 121.018 120.500 0.085 0.000 2.728 4 R HA 0.864 5.204 4.340 -0.000 0.000 0.274 4 R C -2.229 174.057 176.300 -0.023 0.000 1.030 4 R CA -1.115 54.975 56.100 -0.016 0.000 0.876 4 R CB 2.827 33.103 30.300 -0.039 0.000 1.259 4 R HN 0.640 nan 8.270 nan 0.000 0.468 5 L N 1.769 122.957 121.223 -0.058 0.000 3.206 5 L HA 0.192 4.532 4.340 -0.000 0.000 0.260 5 L C -1.318 175.536 176.870 -0.026 0.000 0.959 5 L CA -1.127 53.701 54.840 -0.020 0.000 1.061 5 L CB 2.117 44.179 42.059 0.006 0.000 1.760 5 L HN 0.510 nan 8.230 nan 0.000 0.495 6 K N 1.690 122.098 120.400 0.012 0.000 2.600 6 K HA 0.107 4.426 4.320 -0.000 0.000 0.280 6 K C 0.542 177.171 176.600 0.049 0.000 0.971 6 K CA 1.001 57.270 56.287 -0.030 0.000 1.053 6 K CB 0.244 32.812 32.500 0.114 0.000 0.856 6 K HN 0.647 nan 8.250 nan 0.000 0.495 7 A N 2.764 125.527 122.820 -0.095 0.000 2.609 7 A HA 0.183 4.502 4.320 -0.000 0.000 0.286 7 A C -0.928 176.609 177.584 -0.078 0.000 1.138 7 A CA -0.555 51.474 52.037 -0.012 0.000 0.960 7 A CB -0.372 18.578 19.000 -0.084 0.000 1.208 7 A HN 0.635 nan 8.150 nan 0.000 0.541 8 Y N -0.055 120.058 120.300 -0.312 0.000 2.925 8 Y HA -0.278 4.272 4.550 -0.000 0.000 0.395 8 Y C 0.534 176.085 175.900 -0.582 0.000 1.054 8 Y CA 0.659 58.477 58.100 -0.470 0.000 1.534 8 Y CB -1.217 36.895 38.460 -0.579 0.000 0.985 8 Y HN 0.450 nan 8.280 nan 0.000 0.541 9 Y N 3.721 123.889 120.300 -0.220 0.000 2.721 9 Y HA -0.043 4.507 4.550 -0.000 0.000 0.329 9 Y C 1.264 177.181 175.900 0.030 0.000 1.211 9 Y CA -0.479 57.566 58.100 -0.092 0.000 1.512 9 Y CB 0.383 38.843 38.460 0.002 0.000 1.249 9 Y HN 0.517 nan 8.280 nan 0.000 0.549 10 R N 3.766 124.428 120.500 0.269 0.000 2.267 10 R HA 0.019 4.358 4.340 -0.000 0.000 0.319 10 R C 0.205 176.629 176.300 0.207 0.000 1.067 10 R CA -0.400 55.960 56.100 0.433 0.000 0.936 10 R CB 0.844 31.362 30.300 0.364 0.000 1.006 10 R HN 0.752 nan 8.270 nan 0.000 0.452 11 E N 2.618 122.951 120.200 0.222 0.000 2.016 11 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 11 E C 0.496 177.132 176.600 0.060 0.000 0.985 11 E CA 1.445 57.910 56.400 0.109 0.000 0.802 11 E CB 0.191 29.956 29.700 0.107 0.000 0.762 11 E HN 0.906 nan 8.360 nan 0.000 0.448 12 G N 0.277 109.114 108.800 0.063 0.000 2.441 12 G HA2 0.052 4.012 3.960 -0.000 0.000 0.233 12 G HA3 0.052 4.012 3.960 -0.000 0.000 0.233 12 G C -0.991 173.922 174.900 0.022 0.000 1.703 12 G CA -0.594 44.529 45.100 0.039 0.000 1.020 12 G HN 0.034 nan 8.290 nan 0.000 0.600 13 E N 0.438 120.644 120.200 0.010 0.000 2.388 13 E HA 0.438 4.788 4.350 -0.000 0.000 0.289 13 E C -0.278 176.308 176.600 -0.025 0.000 0.944 13 E CA -1.125 55.272 56.400 -0.006 0.000 0.792 13 E CB 1.440 31.136 29.700 -0.006 0.000 1.239 13 E HN 0.421 nan 8.360 nan 0.000 0.412 14 K N 1.693 122.080 120.400 -0.021 0.000 4.838 14 K HA -0.193 4.127 4.320 -0.000 0.000 0.300 14 K C -2.321 174.255 176.600 -0.040 0.000 0.861 14 K CA -0.039 56.230 56.287 -0.030 0.000 0.929 14 K CB -0.774 31.704 32.500 -0.036 0.000 1.772 14 K HN 0.316 nan 8.250 nan 0.000 0.422 15 P HA -0.303 nan 4.420 nan 0.000 0.216 15 P C 1.528 178.803 177.300 -0.042 0.000 1.153 15 P CA 1.933 65.018 63.100 -0.026 0.000 0.858 15 P CB 0.145 31.846 31.700 0.001 0.000 0.789 16 S N -0.172 115.507 115.700 -0.036 0.000 2.343 16 S HA -0.199 4.271 4.470 -0.000 0.000 0.219 16 S C 2.177 176.745 174.600 -0.053 0.000 1.033 16 S CA 1.287 59.463 58.200 -0.041 0.000 1.014 16 S CB -1.721 61.459 63.200 -0.033 0.000 0.915 16 S HN 0.148 nan 8.310 nan 0.000 0.435 17 A N 2.366 125.153 122.820 -0.055 0.000 1.944 17 A HA -0.150 4.169 4.320 -0.000 0.000 0.222 17 A C 2.084 179.615 177.584 -0.090 0.000 1.237 17 A CA 2.161 54.159 52.037 -0.066 0.000 0.668 17 A CB -1.249 17.711 19.000 -0.067 0.000 0.830 17 A HN 0.483 nan 8.150 nan 0.000 0.471 18 L N -1.630 119.526 121.223 -0.113 0.000 1.863 18 L HA -0.118 4.221 4.340 -0.000 0.000 0.225 18 L C 2.396 179.206 176.870 -0.100 0.000 1.098 18 L CA 2.141 56.892 54.840 -0.148 0.000 0.814 18 L CB -0.996 40.959 42.059 -0.174 0.000 0.888 18 L HN 0.470 nan 8.230 nan 0.000 0.431 19 R N -0.577 119.874 120.500 -0.083 0.000 2.409 19 R HA -0.386 3.953 4.340 -0.000 0.000 0.215 19 R C 2.245 178.509 176.300 -0.059 0.000 0.981 19 R CA 2.667 58.727 56.100 -0.066 0.000 0.691 19 R CB -1.142 29.124 30.300 -0.057 0.000 0.897 19 R HN 0.387 nan 8.270 nan 0.000 0.353 20 R N 0.591 121.058 120.500 -0.056 0.000 2.073 20 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 20 R C 2.368 178.638 176.300 -0.049 0.000 1.134 20 R CA 1.621 57.693 56.100 -0.047 0.000 0.952 20 R CB -0.330 29.945 30.300 -0.042 0.000 0.850 20 R HN 0.352 nan 8.270 nan 0.000 0.433 21 A N -0.713 122.070 122.820 -0.062 0.000 1.849 21 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 21 A C 1.974 179.523 177.584 -0.058 0.000 1.202 21 A CA 2.169 54.167 52.037 -0.064 0.000 0.629 21 A CB -0.810 18.137 19.000 -0.090 0.000 0.834 21 A HN 0.652 nan 8.150 nan 0.000 0.447 22 G N -3.246 105.513 108.800 -0.067 0.000 4.142 22 G HA2 0.108 4.067 3.960 -0.000 0.000 0.200 22 G HA3 0.108 4.067 3.960 -0.000 0.000 0.200 22 G C 0.371 175.246 174.900 -0.042 0.000 0.811 22 G CA 0.151 45.222 45.100 -0.048 0.000 0.855 22 G HN 0.277 nan 8.290 nan 0.000 0.455 23 K N -0.075 120.282 120.400 -0.071 0.000 2.202 23 K HA 0.590 4.910 4.320 -0.000 0.000 0.238 23 K C -0.469 176.121 176.600 -0.016 0.000 1.070 23 K CA -0.278 55.990 56.287 -0.033 0.000 0.859 23 K CB 0.795 33.203 32.500 -0.154 0.000 1.140 23 K HN 0.384 nan 8.250 nan 0.000 0.515 24 L N 1.693 122.935 121.223 0.031 0.000 2.549 24 L HA 0.226 4.565 4.340 -0.000 0.000 0.260 24 L C -2.535 174.314 176.870 -0.035 0.000 1.109 24 L CA -1.321 53.497 54.840 -0.038 0.000 0.900 24 L CB 1.748 43.765 42.059 -0.070 0.000 1.119 24 L HN 0.309 nan 8.230 nan 0.000 0.471 25 P HA 0.194 nan 4.420 nan 0.000 0.264 25 P C -0.185 176.870 177.300 -0.408 0.000 1.173 25 P CA 0.550 63.580 63.100 -0.116 0.000 0.761 25 P CB 0.908 32.561 31.700 -0.078 0.000 0.794 26 G N 0.157 108.714 108.800 -0.405 0.000 2.721 26 G HA2 0.582 4.542 3.960 -0.000 0.000 0.296 26 G HA3 0.582 4.542 3.960 -0.000 0.000 0.296 26 G C -1.840 172.893 174.900 -0.279 0.000 1.383 26 G CA -0.563 44.166 45.100 -0.619 0.000 0.788 26 G HN 0.571 nan 8.290 nan 0.000 0.500 27 V N 0.309 120.154 119.914 -0.113 0.000 2.924 27 V HA 0.697 4.817 4.120 -0.000 0.000 0.300 27 V C -1.037 175.084 176.094 0.044 0.000 1.227 27 V CA -0.754 61.622 62.300 0.126 0.000 0.954 27 V CB 1.969 33.996 31.823 0.339 0.000 1.055 27 V HN 1.123 nan 8.190 nan 0.000 0.429 28 M N 6.682 126.360 119.600 0.130 0.000 2.383 28 M HA 0.941 5.421 4.480 -0.000 0.000 0.325 28 M C -1.320 175.032 176.300 0.087 0.000 1.092 28 M CA -0.415 54.922 55.300 0.062 0.000 0.961 28 M CB 2.032 34.760 32.600 0.212 0.000 1.672 28 M HN 0.784 nan 8.290 nan 0.000 0.438 29 Y N -0.285 120.131 120.300 0.193 0.000 2.702 29 Y HA 0.802 5.352 4.550 -0.000 0.000 0.336 29 Y C -1.804 174.198 175.900 0.170 0.000 1.203 29 Y CA -1.554 56.627 58.100 0.135 0.000 1.072 29 Y CB 0.768 39.255 38.460 0.046 0.000 1.327 29 Y HN 1.025 nan 8.280 nan 0.000 0.456 30 N N -0.132 118.838 118.700 0.450 0.000 3.339 30 N HA 0.166 4.906 4.740 -0.000 0.000 0.275 30 N C -0.023 175.593 175.510 0.175 0.000 1.514 30 N CA -0.631 52.675 53.050 0.427 0.000 0.879 30 N CB 1.142 39.931 38.487 0.502 0.000 1.557 30 N HN 0.912 nan 8.380 nan 0.000 0.524 31 R N -0.691 119.835 120.500 0.043 0.000 2.316 31 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 31 R C 0.296 176.470 176.300 -0.209 0.000 1.137 31 R CA 1.415 57.427 56.100 -0.147 0.000 1.012 31 R CB -0.543 29.591 30.300 -0.276 0.000 0.859 31 R HN 0.513 nan 8.270 nan 0.000 0.474 32 H N -0.213 118.936 119.070 0.132 0.000 2.317 32 H HA 0.182 4.738 4.556 -0.000 0.000 0.291 32 H C 0.362 175.760 175.328 0.116 0.000 0.999 32 H CA -0.162 55.949 56.048 0.105 0.000 1.336 32 H CB -0.542 29.277 29.762 0.095 0.000 1.485 32 H HN 0.097 nan 8.280 nan 0.000 0.597 33 L N 2.073 123.469 121.223 0.289 0.000 2.418 33 L HA 0.307 4.647 4.340 -0.000 0.000 0.265 33 L C -0.173 176.842 176.870 0.241 0.000 1.143 33 L CA 0.065 55.044 54.840 0.232 0.000 0.809 33 L CB 0.558 42.752 42.059 0.224 0.000 1.124 33 L HN 0.209 nan 8.230 nan 0.000 0.456 34 N N 3.197 122.022 118.700 0.208 0.000 2.812 34 N HA 0.310 5.050 4.740 -0.000 0.000 0.262 34 N C -1.709 173.899 175.510 0.163 0.000 1.241 34 N CA -0.462 52.721 53.050 0.222 0.000 0.854 34 N CB 0.946 39.521 38.487 0.148 0.000 1.506 34 N HN 0.542 nan 8.380 nan 0.000 0.576 35 R N 1.407 122.016 120.500 0.181 0.000 2.771 35 R HA 0.426 4.765 4.340 -0.000 0.000 0.274 35 R C -0.477 175.898 176.300 0.125 0.000 0.987 35 R CA -0.656 55.508 56.100 0.106 0.000 0.908 35 R CB 1.909 32.279 30.300 0.117 0.000 1.213 35 R HN 0.340 nan 8.270 nan 0.000 0.468 36 K N 1.559 121.991 120.400 0.053 0.000 2.276 36 K HA 0.361 4.681 4.320 -0.000 0.000 0.285 36 K C 0.342 177.028 176.600 0.145 0.000 1.062 36 K CA -0.471 55.877 56.287 0.101 0.000 0.918 36 K CB 0.976 33.520 32.500 0.073 0.000 1.055 36 K HN 0.385 nan 8.250 nan 0.000 0.477 37 V N 0.077 120.100 119.914 0.181 0.000 3.155 37 V HA 0.731 4.851 4.120 -0.000 0.000 0.313 37 V C -1.218 175.025 176.094 0.247 0.000 1.162 37 V CA -1.156 61.267 62.300 0.204 0.000 1.048 37 V CB 1.194 33.171 31.823 0.255 0.000 1.092 37 V HN 0.815 nan 8.190 nan 0.000 0.447 38 Y N 0.063 120.477 120.300 0.190 0.000 2.521 38 Y HA 0.856 5.406 4.550 -0.000 0.000 0.328 38 Y C -0.738 175.275 175.900 0.189 0.000 1.151 38 Y CA -0.469 57.709 58.100 0.129 0.000 1.054 38 Y CB 0.820 39.321 38.460 0.070 0.000 1.338 38 Y HN 0.980 nan 8.280 nan 0.000 0.453 39 V N -0.778 119.361 119.914 0.375 0.000 6.094 39 V HA 0.755 4.875 4.120 -0.000 0.000 0.284 39 V C -1.413 174.819 176.094 0.230 0.000 1.600 39 V CA 0.007 62.496 62.300 0.314 0.000 0.675 39 V CB 1.652 33.704 31.823 0.381 0.000 1.453 39 V HN 0.925 nan 8.190 nan 0.000 0.402 40 D N -1.294 119.226 120.400 0.200 0.000 2.990 40 D HA 0.420 5.060 4.640 -0.000 0.000 0.227 40 D C 0.807 177.191 176.300 0.141 0.000 1.249 40 D CA -0.406 53.667 54.000 0.121 0.000 0.891 40 D CB 2.105 42.954 40.800 0.082 0.000 1.647 40 D HN 0.565 nan 8.370 nan 0.000 0.530 41 L N 2.367 123.636 121.223 0.076 0.000 1.957 41 L HA -0.240 4.100 4.340 -0.000 0.000 0.228 41 L C 2.566 179.501 176.870 0.109 0.000 1.086 41 L CA 1.482 56.358 54.840 0.060 0.000 0.796 41 L CB -1.054 41.012 42.059 0.011 0.000 0.900 41 L HN 0.382 nan 8.230 nan 0.000 0.439 42 V N -0.236 119.726 119.914 0.079 0.000 2.363 42 V HA -0.362 3.758 4.120 -0.000 0.000 0.254 42 V C 2.407 178.570 176.094 0.115 0.000 1.074 42 V CA 2.267 64.617 62.300 0.083 0.000 1.069 42 V CB -0.308 31.550 31.823 0.060 0.000 0.659 42 V HN 0.511 nan 8.190 nan 0.000 0.455 43 E N -0.898 119.383 120.200 0.134 0.000 1.993 43 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 43 E C 1.999 178.716 176.600 0.194 0.000 0.999 43 E CA 1.543 58.031 56.400 0.147 0.000 0.850 43 E CB -0.472 29.324 29.700 0.159 0.000 0.796 43 E HN 0.592 nan 8.360 nan 0.000 0.482 44 F N 2.459 122.467 119.950 0.098 0.000 2.063 44 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 44 F C 2.024 177.898 175.800 0.122 0.000 1.099 44 F CA 2.264 60.340 58.000 0.127 0.000 1.220 44 F CB -0.489 38.584 39.000 0.122 0.000 0.972 44 F HN 0.074 nan 8.300 nan 0.000 0.487 45 D N 0.141 120.791 120.400 0.418 0.000 2.182 45 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 45 D C 2.227 178.652 176.300 0.209 0.000 0.999 45 D CA 2.071 56.240 54.000 0.282 0.000 0.850 45 D CB -0.429 40.463 40.800 0.154 0.000 0.994 45 D HN 0.250 nan 8.370 nan 0.000 0.450 46 K N -0.648 119.839 120.400 0.144 0.000 2.207 46 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 46 K C 2.017 178.664 176.600 0.078 0.000 1.046 46 K CA 1.191 57.540 56.287 0.104 0.000 0.929 46 K CB -0.083 32.470 32.500 0.089 0.000 0.720 46 K HN 0.109 nan 8.250 nan 0.000 0.463 47 V N -0.131 119.811 119.914 0.048 0.000 2.326 47 V HA -0.157 3.963 4.120 -0.000 0.000 0.238 47 V C 1.752 177.755 176.094 -0.152 0.000 1.038 47 V CA 1.279 63.530 62.300 -0.081 0.000 1.032 47 V CB -0.525 31.208 31.823 -0.151 0.000 0.675 47 V HN 0.184 nan 8.190 nan 0.000 0.467 48 F N 1.408 121.227 119.950 -0.218 0.000 2.046 48 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 48 F C 2.673 178.443 175.800 -0.051 0.000 1.123 48 F CA 1.778 59.690 58.000 -0.147 0.000 1.199 48 F CB -0.486 38.556 39.000 0.071 0.000 0.972 48 F HN -0.069 nan 8.300 nan 0.000 0.474 49 R N 0.215 120.981 120.500 0.443 0.000 2.246 49 R HA -0.277 4.063 4.340 -0.000 0.000 0.266 49 R C 1.993 178.396 176.300 0.171 0.000 1.163 49 R CA 2.520 58.802 56.100 0.303 0.000 0.992 49 R CB -0.811 29.599 30.300 0.183 0.000 0.895 49 R HN 0.573 nan 8.270 nan 0.000 0.465 50 Q N -2.678 117.158 119.800 0.059 0.000 2.471 50 Q HA 0.216 4.556 4.340 -0.000 0.000 0.241 50 Q C 1.959 177.913 176.000 -0.077 0.000 0.886 50 Q CA 0.505 56.325 55.803 0.028 0.000 0.953 50 Q CB 0.250 29.024 28.738 0.060 0.000 1.108 50 Q HN 0.274 nan 8.270 nan 0.000 0.575 51 A N 0.933 123.540 122.820 -0.355 0.000 1.897 51 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 51 A C 1.370 178.604 177.584 -0.583 0.000 1.181 51 A CA 1.245 52.915 52.037 -0.612 0.000 0.620 51 A CB -0.371 17.943 19.000 -1.142 0.000 0.821 51 A HN 0.296 nan 8.150 nan 0.000 0.443 52 S N -1.060 114.032 115.700 -1.013 0.000 4.064 52 S HA -0.286 4.184 4.470 -0.000 0.000 0.625 52 S C 0.343 174.036 174.600 -1.512 0.000 2.010 52 S CA 1.912 58.983 58.200 -1.882 0.000 4.186 52 S CB -1.812 60.784 63.200 -1.006 0.000 0.211 52 S HN 1.667 nan 8.310 nan 0.000 0.605 53 I N -0.929 118.950 120.570 -1.153 0.000 2.864 53 I HA 0.548 4.718 4.170 -0.000 0.000 0.328 53 I C 0.187 175.927 176.117 -0.628 0.000 1.436 53 I CA -0.711 60.200 61.300 -0.649 0.000 0.821 53 I CB 0.456 38.233 38.000 -0.372 0.000 2.121 53 I HN 0.544 nan 8.210 nan 0.000 0.582 54 H N -0.541 118.316 119.070 -0.354 0.000 3.067 54 H HA 0.384 4.940 4.556 -0.000 0.000 0.241 54 H C 0.169 175.229 175.328 -0.446 0.000 0.961 54 H CA 0.230 56.027 56.048 -0.419 0.000 1.123 54 H CB 0.633 30.012 29.762 -0.637 0.000 1.448 54 H HN 0.439 nan 8.280 nan 0.000 0.457 55 H N 0.779 119.886 119.070 0.061 0.000 2.616 55 H HA 0.323 4.879 4.556 -0.000 0.000 0.353 55 H C 0.147 175.500 175.328 0.042 0.000 1.170 55 H CA -0.857 55.247 56.048 0.094 0.000 1.212 55 H CB 2.053 31.952 29.762 0.229 0.000 1.653 55 H HN -0.176 nan 8.280 nan 0.000 0.537 56 V N 3.250 123.281 119.914 0.195 0.000 2.740 56 V HA -0.012 4.108 4.120 -0.000 0.000 0.303 56 V C 0.564 176.720 176.094 0.103 0.000 1.054 56 V CA 0.051 62.408 62.300 0.095 0.000 1.106 56 V CB 0.133 31.989 31.823 0.055 0.000 0.957 56 V HN 0.420 nan 8.190 nan 0.000 0.486 57 I N 4.864 125.436 120.570 0.002 0.000 2.436 57 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 57 I C -0.267 175.784 176.117 -0.109 0.000 1.010 57 I CA -0.670 60.596 61.300 -0.056 0.000 1.098 57 I CB 1.580 39.479 38.000 -0.169 0.000 1.266 57 I HN 0.244 nan 8.210 nan 0.000 0.434 58 V N 6.632 126.488 119.914 -0.097 0.000 2.409 58 V HA 0.449 4.568 4.120 -0.000 0.000 0.291 58 V C 0.214 176.214 176.094 -0.157 0.000 1.020 58 V CA -0.636 61.593 62.300 -0.119 0.000 0.848 58 V CB 2.002 33.777 31.823 -0.079 0.000 0.990 58 V HN 0.444 nan 8.190 nan 0.000 0.430 59 L N 4.295 125.396 121.223 -0.204 0.000 2.334 59 L HA 0.534 4.873 4.340 -0.000 0.000 0.277 59 L C 0.294 177.063 176.870 -0.170 0.000 1.075 59 L CA -0.435 54.275 54.840 -0.216 0.000 0.804 59 L CB 0.945 42.831 42.059 -0.289 0.000 1.174 59 L HN 0.625 nan 8.230 nan 0.000 0.438 60 E N 4.240 124.341 120.200 -0.165 0.000 2.042 60 E HA 0.327 4.677 4.350 -0.000 0.000 0.260 60 E C -0.809 175.642 176.600 -0.249 0.000 0.975 60 E CA -0.299 55.995 56.400 -0.177 0.000 0.799 60 E CB 0.908 30.518 29.700 -0.150 0.000 1.131 60 E HN 0.437 nan 8.360 nan 0.000 0.423 61 L N 3.965 125.031 121.223 -0.261 0.000 2.416 61 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 61 L C -1.289 175.363 176.870 -0.364 0.000 1.161 61 L CA -1.543 53.083 54.840 -0.358 0.000 0.845 61 L CB 0.396 42.214 42.059 -0.402 0.000 1.119 61 L HN 0.227 nan 8.230 nan 0.000 0.464 62 P HA -0.195 nan 4.420 nan 0.000 0.219 62 P C -0.252 176.907 177.300 -0.235 0.000 1.147 62 P CA 1.468 64.352 63.100 -0.361 0.000 0.821 62 P CB 0.097 31.597 31.700 -0.333 0.000 0.771 63 D N -1.844 118.414 120.400 -0.238 0.000 2.456 63 D HA 0.285 4.925 4.640 -0.000 0.000 0.287 63 D C 1.435 177.650 176.300 -0.142 0.000 1.186 63 D CA 0.246 54.149 54.000 -0.162 0.000 0.916 63 D CB 0.513 41.230 40.800 -0.138 0.000 1.029 63 D HN 0.038 nan 8.370 nan 0.000 0.498 64 G N 2.055 110.779 108.800 -0.126 0.000 4.300 64 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.222 64 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.222 64 G C 0.654 175.487 174.900 -0.112 0.000 1.344 64 G CA -0.055 44.983 45.100 -0.103 0.000 1.014 64 G HN 0.470 nan 8.290 nan 0.000 0.641 65 Q N 1.080 120.808 119.800 -0.121 0.000 2.957 65 Q HA 0.147 4.487 4.340 -0.000 0.000 0.402 65 Q C 0.569 176.500 176.000 -0.115 0.000 1.247 65 Q CA 1.690 57.424 55.803 -0.116 0.000 1.099 65 Q CB 0.006 28.656 28.738 -0.147 0.000 1.215 65 Q HN 1.537 nan 8.270 nan 0.000 0.516 66 S N 1.304 116.949 115.700 -0.092 0.000 2.461 66 S HA 0.518 4.988 4.470 -0.000 0.000 0.216 66 S C -0.850 173.705 174.600 -0.075 0.000 1.201 66 S CA -0.897 57.250 58.200 -0.089 0.000 1.171 66 S CB 0.239 63.394 63.200 -0.075 0.000 1.169 66 S HN 0.296 nan 8.310 nan 0.000 0.456 67 L N 3.840 125.013 121.223 -0.085 0.000 2.295 67 L HA 0.617 4.956 4.340 -0.000 0.000 0.285 67 L C -2.258 174.566 176.870 -0.076 0.000 1.035 67 L CA -1.948 52.853 54.840 -0.065 0.000 0.806 67 L CB 1.091 43.122 42.059 -0.046 0.000 1.214 67 L HN 0.374 nan 8.230 nan 0.000 0.426 68 P HA 0.231 nan 4.420 nan 0.000 0.282 68 P C -0.773 176.497 177.300 -0.051 0.000 1.274 68 P CA -0.162 62.905 63.100 -0.055 0.000 0.770 68 P CB 1.011 32.684 31.700 -0.046 0.000 0.867 69 T N 1.313 115.832 114.554 -0.059 0.000 2.696 69 T HA 0.797 5.147 4.350 -0.000 0.000 0.291 69 T C -0.683 174.022 174.700 0.008 0.000 1.095 69 T CA -0.829 61.259 62.100 -0.021 0.000 1.026 69 T CB 1.270 70.108 68.868 -0.050 0.000 1.390 69 T HN 0.235 nan 8.240 nan 0.000 0.513 70 L N -0.075 121.213 121.223 0.108 0.000 2.540 70 L HA 0.635 4.975 4.340 -0.000 0.000 0.256 70 L C -1.262 175.768 176.870 0.265 0.000 1.001 70 L CA -1.444 53.472 54.840 0.128 0.000 0.843 70 L CB 2.690 44.809 42.059 0.099 0.000 1.436 70 L HN 0.584 nan 8.230 nan 0.000 0.410 71 V N 1.774 121.819 119.914 0.220 0.000 2.348 71 V HA 0.342 4.462 4.120 -0.000 0.000 0.270 71 V C 0.879 177.056 176.094 0.138 0.000 1.037 71 V CA -0.618 61.839 62.300 0.261 0.000 0.872 71 V CB 1.015 33.057 31.823 0.365 0.000 1.002 71 V HN 0.676 nan 8.190 nan 0.000 0.464 72 R N 2.187 122.751 120.500 0.108 0.000 2.193 72 R HA 0.141 4.481 4.340 -0.000 0.000 0.213 72 R C 0.576 176.891 176.300 0.026 0.000 1.055 72 R CA 0.597 56.736 56.100 0.065 0.000 0.995 72 R CB 0.054 30.388 30.300 0.056 0.000 0.893 72 R HN 0.857 nan 8.270 nan 0.000 0.459 73 Q N -0.735 119.086 119.800 0.035 0.000 2.646 73 Q HA 0.205 4.545 4.340 -0.000 0.000 0.260 73 Q C -2.022 173.982 176.000 0.007 0.000 0.975 73 Q CA -0.304 55.511 55.803 0.019 0.000 0.936 73 Q CB 1.704 30.447 28.738 0.009 0.000 1.591 73 Q HN -0.109 nan 8.270 nan 0.000 0.412 74 V N 3.013 122.916 119.914 -0.017 0.000 2.735 74 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 74 V C -0.530 175.511 176.094 -0.089 0.000 1.061 74 V CA -0.947 61.302 62.300 -0.084 0.000 0.913 74 V CB 2.187 33.905 31.823 -0.175 0.000 1.005 74 V HN 0.714 nan 8.190 nan 0.000 0.428 75 N N 3.060 121.707 118.700 -0.089 0.000 2.466 75 N HA 0.700 5.440 4.740 -0.000 0.000 0.294 75 N C -1.105 174.346 175.510 -0.099 0.000 1.129 75 N CA -0.461 52.543 53.050 -0.076 0.000 0.931 75 N CB 2.253 40.709 38.487 -0.052 0.000 1.193 75 N HN 0.484 nan 8.380 nan 0.000 0.500 76 L N 0.286 121.462 121.223 -0.080 0.000 2.354 76 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 76 L C -0.202 176.631 176.870 -0.061 0.000 1.005 76 L CA -0.847 53.945 54.840 -0.080 0.000 0.819 76 L CB 1.790 43.805 42.059 -0.073 0.000 1.311 76 L HN 0.408 nan 8.230 nan 0.000 0.423 77 D N 2.164 122.528 120.400 -0.061 0.000 2.564 77 D HA 0.095 4.734 4.640 -0.000 0.000 0.226 77 D C 0.977 177.253 176.300 -0.040 0.000 1.149 77 D CA -0.265 53.706 54.000 -0.048 0.000 0.994 77 D CB 0.465 41.236 40.800 -0.049 0.000 1.029 77 D HN 0.296 nan 8.370 nan 0.000 0.517 78 K N 1.427 121.806 120.400 -0.035 0.000 2.413 78 K HA -0.271 4.049 4.320 -0.000 0.000 0.205 78 K C 0.554 177.138 176.600 -0.025 0.000 0.830 78 K CA 1.571 57.841 56.287 -0.028 0.000 0.991 78 K CB -1.053 31.433 32.500 -0.024 0.000 1.171 78 K HN 0.524 nan 8.250 nan 0.000 0.553 79 R N 2.963 123.448 120.500 -0.024 0.000 2.413 79 R HA 0.069 4.409 4.340 -0.000 0.000 0.333 79 R C -0.328 175.957 176.300 -0.024 0.000 1.074 79 R CA 0.163 56.251 56.100 -0.021 0.000 0.982 79 R CB -0.334 29.954 30.300 -0.019 0.000 0.981 79 R HN 0.185 nan 8.270 nan 0.000 0.452 80 R N 1.648 122.135 120.500 -0.022 0.000 2.168 80 R HA -0.161 4.179 4.340 -0.000 0.000 0.364 80 R C -0.482 175.798 176.300 -0.033 0.000 1.103 80 R CA 0.858 56.944 56.100 -0.023 0.000 0.832 80 R CB -1.463 28.823 30.300 -0.022 0.000 2.561 80 R HN 0.984 nan 8.270 nan 0.000 0.484 81 R N 1.589 122.069 120.500 -0.033 0.000 2.549 81 R HA 0.109 4.448 4.340 -0.000 0.000 0.336 81 R C 0.166 176.429 176.300 -0.062 0.000 0.891 81 R CA 0.540 56.612 56.100 -0.047 0.000 1.102 81 R CB 0.556 30.832 30.300 -0.041 0.000 0.899 81 R HN 0.561 nan 8.270 nan 0.000 0.407 82 R N 4.259 124.711 120.500 -0.080 0.000 2.515 82 R HA 0.308 4.648 4.340 -0.000 0.000 0.278 82 R C -2.649 173.571 176.300 -0.134 0.000 1.107 82 R CA -2.089 53.952 56.100 -0.098 0.000 0.945 82 R CB 1.993 32.249 30.300 -0.075 0.000 1.219 82 R HN 0.482 nan 8.270 nan 0.000 0.434 83 P HA -0.044 nan 4.420 nan 0.000 0.266 83 P C -0.630 176.553 177.300 -0.194 0.000 1.193 83 P CA 0.261 63.208 63.100 -0.255 0.000 0.770 83 P CB 0.985 32.425 31.700 -0.433 0.000 0.836 84 E N -0.114 119.988 120.200 -0.163 0.000 2.444 84 E HA 0.061 4.411 4.350 -0.000 0.000 0.203 84 E C 0.391 176.952 176.600 -0.065 0.000 0.847 84 E CA 0.734 57.076 56.400 -0.096 0.000 1.142 84 E CB 0.384 30.052 29.700 -0.052 0.000 1.125 84 E HN 0.607 nan 8.360 nan 0.000 0.521 85 H N -0.425 118.534 119.070 -0.185 0.000 2.977 85 H HA 0.554 5.110 4.556 -0.000 0.000 0.350 85 H C -1.403 173.775 175.328 -0.249 0.000 1.238 85 H CA -0.672 55.270 56.048 -0.177 0.000 1.124 85 H CB 2.038 31.732 29.762 -0.112 0.000 1.866 85 H HN -0.217 nan 8.280 nan 0.000 0.550 86 V N 2.065 121.817 119.914 -0.271 0.000 2.752 86 V HA 0.193 4.313 4.120 -0.000 0.000 0.302 86 V C -1.363 174.523 176.094 -0.347 0.000 1.133 86 V CA -1.040 61.082 62.300 -0.297 0.000 0.919 86 V CB 1.712 33.181 31.823 -0.589 0.000 1.026 86 V HN 0.805 nan 8.190 nan 0.000 0.429 87 D N 2.736 123.015 120.400 -0.201 0.000 2.303 87 D HA 0.634 5.274 4.640 -0.000 0.000 0.236 87 D C -0.903 175.160 176.300 -0.394 0.000 1.068 87 D CA -0.289 53.563 54.000 -0.248 0.000 0.830 87 D CB 1.178 41.995 40.800 0.028 0.000 1.109 87 D HN 0.350 nan 8.370 nan 0.000 0.496 88 F N 1.430 121.225 119.950 -0.259 0.000 2.420 88 F HA 0.300 4.827 4.527 -0.000 0.000 0.342 88 F C 0.053 175.728 175.800 -0.208 0.000 1.113 88 F CA -1.277 56.637 58.000 -0.144 0.000 1.059 88 F CB 1.261 40.235 39.000 -0.043 0.000 1.128 88 F HN 0.293 nan 8.300 nan 0.000 0.475 89 F N 4.655 124.622 119.950 0.028 0.000 2.334 89 F HA 0.338 4.865 4.527 -0.000 0.000 0.365 89 F C -0.157 175.668 175.800 0.042 0.000 1.124 89 F CA -1.048 56.957 58.000 0.008 0.000 1.166 89 F CB 0.566 39.603 39.000 0.061 0.000 1.355 89 F HN 0.053 nan 8.300 nan 0.000 0.532 90 V N 7.607 127.761 119.914 0.401 0.000 2.393 90 V HA -0.083 4.037 4.120 -0.000 0.000 0.257 90 V C 0.770 176.889 176.094 0.043 0.000 1.040 90 V CA 0.155 62.561 62.300 0.176 0.000 1.097 90 V CB -0.641 31.297 31.823 0.190 0.000 1.101 90 V HN 0.597 nan 8.190 nan 0.000 0.479 91 L N 3.871 125.046 121.223 -0.081 0.000 2.474 91 L HA 0.273 4.613 4.340 -0.000 0.000 0.259 91 L C 1.069 177.894 176.870 -0.075 0.000 1.232 91 L CA 0.363 55.098 54.840 -0.174 0.000 0.821 91 L CB 0.737 42.702 42.059 -0.156 0.000 1.108 91 L HN 0.722 nan 8.230 nan 0.000 0.495 92 S N -0.983 114.670 115.700 -0.078 0.000 4.569 92 S HA 0.097 4.567 4.470 -0.000 0.000 0.161 92 S C -0.076 174.506 174.600 -0.029 0.000 1.104 92 S CA 0.250 58.436 58.200 -0.024 0.000 1.153 92 S CB 0.391 63.607 63.200 0.026 0.000 2.018 92 S HN 0.929 nan 8.310 nan 0.000 0.800 93 D N -0.227 120.161 120.400 -0.020 0.000 2.042 93 D HA 0.151 4.791 4.640 -0.000 0.000 0.351 93 D C -0.282 176.009 176.300 -0.015 0.000 1.053 93 D CA -0.087 53.903 54.000 -0.017 0.000 0.903 93 D CB -0.378 40.420 40.800 -0.003 0.000 1.749 93 D HN 0.081 nan 8.370 nan 0.000 0.537 94 E N 2.782 122.978 120.200 -0.006 0.000 2.481 94 E HA 0.076 4.425 4.350 -0.000 0.000 0.263 94 E C -1.933 174.658 176.600 -0.015 0.000 0.992 94 E CA -0.881 55.519 56.400 0.000 0.000 0.938 94 E CB 0.056 29.765 29.700 0.015 0.000 0.933 94 E HN 0.315 nan 8.360 nan 0.000 0.453 95 P HA -0.042 nan 4.420 nan 0.000 0.261 95 P C -0.269 177.032 177.300 0.002 0.000 1.183 95 P CA 0.323 63.423 63.100 -0.001 0.000 0.761 95 P CB 0.734 32.440 31.700 0.010 0.000 0.785 96 V N 2.993 122.902 119.914 -0.008 0.000 3.001 96 V HA 0.365 4.485 4.120 -0.000 0.000 0.314 96 V C -0.184 175.940 176.094 0.051 0.000 1.099 96 V CA -0.859 61.444 62.300 0.004 0.000 0.989 96 V CB 2.406 34.169 31.823 -0.099 0.000 1.040 96 V HN 0.393 nan 8.190 nan 0.000 0.434 97 E N 4.167 124.433 120.200 0.110 0.000 2.318 97 E HA 0.819 5.168 4.350 -0.000 0.000 0.265 97 E C -0.412 176.301 176.600 0.188 0.000 1.069 97 E CA -0.055 56.433 56.400 0.146 0.000 0.893 97 E CB 1.377 31.183 29.700 0.178 0.000 1.076 97 E HN 0.751 nan 8.360 nan 0.000 0.414 98 M N -0.871 118.869 119.600 0.232 0.000 2.924 98 M HA 0.277 4.756 4.480 -0.000 0.000 0.259 98 M C -1.722 174.814 176.300 0.394 0.000 0.924 98 M CA -0.815 54.669 55.300 0.306 0.000 0.805 98 M CB 0.790 33.494 32.600 0.172 0.000 1.684 98 M HN 0.407 nan 8.290 nan 0.000 0.572 99 Y N 0.870 121.229 120.300 0.098 0.000 2.304 99 Y HA 0.694 5.243 4.550 -0.000 0.000 0.328 99 Y C -0.076 175.875 175.900 0.085 0.000 1.123 99 Y CA -1.255 56.905 58.100 0.100 0.000 1.218 99 Y CB 1.778 40.329 38.460 0.152 0.000 1.207 99 Y HN 0.457 nan 8.280 nan 0.000 0.495 100 V N 5.482 125.487 119.914 0.152 0.000 2.555 100 V HA 0.322 4.442 4.120 -0.000 0.000 0.302 100 V C -2.218 173.859 176.094 -0.029 0.000 1.038 100 V CA -2.582 59.753 62.300 0.058 0.000 0.887 100 V CB 2.071 33.910 31.823 0.027 0.000 0.991 100 V HN 0.581 nan 8.190 nan 0.000 0.434 101 P HA 0.228 nan 4.420 nan 0.000 0.270 101 P C -1.097 176.139 177.300 -0.107 0.000 1.227 101 P CA 0.130 63.108 63.100 -0.203 0.000 0.788 101 P CB 0.448 31.994 31.700 -0.257 0.000 0.926 102 L N 0.771 121.867 121.223 -0.212 0.000 2.371 102 L HA 0.622 4.962 4.340 -0.000 0.000 0.262 102 L C 0.140 176.646 176.870 -0.606 0.000 1.006 102 L CA -0.836 53.824 54.840 -0.299 0.000 0.818 102 L CB 2.451 44.331 42.059 -0.298 0.000 1.354 102 L HN 0.232 nan 8.230 nan 0.000 0.415 103 R N 1.265 121.411 120.500 -0.590 0.000 2.561 103 R HA 0.551 4.891 4.340 -0.000 0.000 0.297 103 R C -1.729 174.216 176.300 -0.591 0.000 0.969 103 R CA -0.621 55.062 56.100 -0.695 0.000 0.879 103 R CB 1.953 31.933 30.300 -0.532 0.000 1.178 103 R HN 0.345 nan 8.270 nan 0.000 0.445 104 F N 3.138 123.055 119.950 -0.055 0.000 2.303 104 F HA 0.301 4.828 4.527 -0.000 0.000 0.368 104 F C 0.445 176.225 175.800 -0.034 0.000 1.105 104 F CA -0.787 57.194 58.000 -0.031 0.000 1.153 104 F CB 0.889 39.875 39.000 -0.023 0.000 1.362 104 F HN 0.059 nan 8.300 nan 0.000 0.511 105 V N 3.158 123.125 119.914 0.090 0.000 3.109 105 V HA 0.905 5.025 4.120 -0.000 0.000 0.317 105 V C 0.648 176.776 176.094 0.058 0.000 1.074 105 V CA 0.585 62.913 62.300 0.047 0.000 1.033 105 V CB 1.289 33.123 31.823 0.018 0.000 1.111 105 V HN 1.030 nan 8.190 nan 0.000 0.458 106 G N 3.383 112.206 108.800 0.037 0.000 2.512 106 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.240 106 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.240 106 G C -0.110 174.809 174.900 0.031 0.000 1.246 106 G CA -0.025 45.093 45.100 0.031 0.000 0.919 106 G HN 1.541 nan 8.290 nan 0.000 0.577 107 T N 2.769 117.337 114.554 0.024 0.000 3.634 107 T HA 0.511 4.860 4.350 -0.000 0.000 0.319 107 T C -2.558 172.148 174.700 0.009 0.000 0.773 107 T CA 0.082 62.192 62.100 0.016 0.000 1.085 107 T CB 2.179 71.054 68.868 0.012 0.000 1.025 107 T HN 0.765 nan 8.240 nan 0.000 0.483 108 P HA 0.361 nan 4.420 nan 0.000 0.269 108 P C 0.050 177.347 177.300 -0.006 0.000 1.209 108 P CA -0.385 62.713 63.100 -0.002 0.000 0.776 108 P CB 0.538 32.231 31.700 -0.012 0.000 0.876 109 A N 2.036 124.853 122.820 -0.006 0.000 2.591 109 A HA 0.353 4.673 4.320 -0.000 0.000 0.244 109 A C 1.050 178.629 177.584 -0.009 0.000 1.031 109 A CA 0.903 52.936 52.037 -0.006 0.000 0.767 109 A CB -1.374 17.623 19.000 -0.006 0.000 0.942 109 A HN 0.924 nan 8.150 nan 0.000 0.514 110 G N 0.868 109.664 108.800 -0.007 0.000 3.250 110 G HA2 0.432 4.392 3.960 -0.000 0.000 0.235 110 G HA3 0.432 4.392 3.960 -0.000 0.000 0.235 110 G C -0.273 174.623 174.900 -0.006 0.000 3.899 110 G CA 0.447 45.542 45.100 -0.009 0.000 0.435 110 G HN 1.995 nan 8.290 nan 0.000 0.310 111 V N 1.145 121.056 119.914 -0.004 0.000 3.062 111 V HA 0.220 4.340 4.120 -0.000 0.000 0.230 111 V C 2.147 178.240 176.094 -0.001 0.000 1.664 111 V CA 1.746 64.044 62.300 -0.002 0.000 1.076 111 V CB -0.024 31.799 31.823 -0.001 0.000 1.030 111 V HN 0.386 nan 8.190 nan 0.000 0.437 112 R N 1.796 122.296 120.500 -0.002 0.000 2.082 112 R HA 0.045 4.385 4.340 -0.000 0.000 0.234 112 R C 1.938 178.238 176.300 -0.001 0.000 1.136 112 R CA 2.738 58.837 56.100 -0.001 0.000 0.935 112 R CB -0.632 29.667 30.300 -0.001 0.000 0.842 112 R HN 0.626 nan 8.270 nan 0.000 0.430 113 A N -1.840 120.978 122.820 -0.002 0.000 2.220 113 A HA 0.483 4.802 4.320 -0.000 0.000 0.211 113 A C 0.900 178.482 177.584 -0.003 0.000 1.176 113 A CA 0.720 52.756 52.037 -0.002 0.000 0.834 113 A CB 0.044 19.043 19.000 -0.003 0.000 0.868 113 A HN 0.570 nan 8.150 nan 0.000 0.488 114 G N -1.514 107.284 108.800 -0.003 0.000 2.418 114 G HA2 0.450 4.409 3.960 -0.000 0.000 0.206 114 G HA3 0.450 4.409 3.960 -0.000 0.000 0.206 114 G C 0.744 175.639 174.900 -0.007 0.000 1.202 114 G CA 0.148 45.246 45.100 -0.004 0.000 1.061 114 G HN 2.409 nan 8.290 nan 0.000 0.563 115 G N -2.335 106.460 108.800 -0.008 0.000 3.172 115 G HA2 0.416 4.376 3.960 -0.000 0.000 0.686 115 G HA3 0.416 4.376 3.960 -0.000 0.000 0.686 115 G C -0.577 174.314 174.900 -0.016 0.000 1.009 115 G CA 0.364 45.456 45.100 -0.012 0.000 0.787 115 G HN 1.852 nan 8.290 nan 0.000 0.559 116 V N 4.210 124.112 119.914 -0.020 0.000 2.769 116 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 116 V C 1.352 177.421 176.094 -0.043 0.000 1.061 116 V CA -0.396 61.888 62.300 -0.027 0.000 0.931 116 V CB 1.733 33.544 31.823 -0.020 0.000 1.010 116 V HN 1.222 nan 8.190 nan 0.000 0.433 117 L N 1.843 123.027 121.223 -0.064 0.000 2.367 117 L HA 0.424 4.764 4.340 -0.000 0.000 0.215 117 L C -0.050 176.758 176.870 -0.102 0.000 1.197 117 L CA -0.071 54.706 54.840 -0.106 0.000 0.836 117 L CB 0.151 42.107 42.059 -0.172 0.000 1.242 117 L HN 0.762 nan 8.230 nan 0.000 0.553 118 Q N 0.047 119.760 119.800 -0.145 0.000 2.759 118 Q HA 0.129 4.469 4.340 -0.000 0.000 0.225 118 Q C -1.244 174.667 176.000 -0.149 0.000 0.823 118 Q CA -0.405 55.335 55.803 -0.105 0.000 0.828 118 Q CB 0.958 29.660 28.738 -0.059 0.000 1.425 118 Q HN 0.754 nan 8.270 nan 0.000 0.449 119 E N 5.037 125.143 120.200 -0.157 0.000 2.188 119 E HA -0.080 4.270 4.350 -0.000 0.000 0.243 119 E C 0.476 177.088 176.600 0.020 0.000 1.269 119 E CA -0.050 56.274 56.400 -0.126 0.000 0.979 119 E CB 0.125 29.877 29.700 0.087 0.000 1.076 119 E HN 0.565 nan 8.360 nan 0.000 0.452 120 I N 1.566 122.141 120.570 0.009 0.000 3.334 120 I HA -0.106 4.064 4.170 -0.000 0.000 0.282 120 I C 0.734 176.965 176.117 0.189 0.000 1.313 120 I CA 1.024 62.369 61.300 0.074 0.000 1.396 120 I CB -1.705 36.328 38.000 0.055 0.000 1.054 120 I HN 0.748 nan 8.210 nan 0.000 0.495 121 H N -0.270 118.868 119.070 0.113 0.000 5.000 121 H HA 0.080 4.636 4.556 -0.000 0.000 0.625 121 H C 1.481 176.918 175.328 0.182 0.000 1.601 121 H CA -0.216 55.909 56.048 0.129 0.000 1.397 121 H CB 0.101 29.920 29.762 0.096 0.000 3.673 121 H HN -0.026 nan 8.280 nan 0.000 0.635 122 R N 0.770 121.477 120.500 0.345 0.000 2.301 122 R HA -0.249 4.091 4.340 -0.000 0.000 0.250 122 R C -0.588 175.767 176.300 0.091 0.000 1.102 122 R CA 2.739 58.992 56.100 0.255 0.000 0.933 122 R CB -0.116 30.305 30.300 0.202 0.000 0.955 122 R HN 0.624 nan 8.270 nan 0.000 0.439 123 D N -1.017 119.443 120.400 0.099 0.000 2.819 123 D HA 0.396 5.036 4.640 -0.000 0.000 0.232 123 D C -0.204 175.992 176.300 -0.173 0.000 1.160 123 D CA -0.772 53.212 54.000 -0.027 0.000 0.858 123 D CB 1.486 42.309 40.800 0.038 0.000 1.610 123 D HN 0.368 nan 8.370 nan 0.000 0.481 124 I N -1.500 118.868 120.570 -0.336 0.000 2.750 124 I HA 0.604 4.774 4.170 -0.000 0.000 0.308 124 I C -1.144 174.800 176.117 -0.289 0.000 1.016 124 I CA -1.426 59.575 61.300 -0.498 0.000 1.098 124 I CB 1.923 39.608 38.000 -0.525 0.000 1.279 124 I HN 0.452 nan 8.210 nan 0.000 0.454 125 L N 5.589 126.560 121.223 -0.420 0.000 2.307 125 L HA 0.732 5.072 4.340 -0.000 0.000 0.282 125 L C -0.866 175.949 176.870 -0.092 0.000 1.051 125 L CA -0.719 53.974 54.840 -0.246 0.000 0.804 125 L CB 1.485 43.327 42.059 -0.361 0.000 1.197 125 L HN 0.709 nan 8.230 nan 0.000 0.431 126 V N 1.469 121.376 119.914 -0.011 0.000 2.851 126 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 126 V C -0.593 175.518 176.094 0.028 0.000 1.129 126 V CA -1.176 61.124 62.300 0.001 0.000 0.932 126 V CB 1.544 33.362 31.823 -0.008 0.000 1.024 126 V HN 0.782 nan 8.190 nan 0.000 0.426 127 K N 2.197 122.613 120.400 0.027 0.000 2.416 127 K HA 0.638 4.957 4.320 -0.000 0.000 0.283 127 K C -0.869 175.745 176.600 0.023 0.000 1.037 127 K CA 0.112 56.419 56.287 0.033 0.000 0.995 127 K CB 1.068 33.586 32.500 0.030 0.000 0.938 127 K HN 0.869 nan 8.250 nan 0.000 0.475 128 V N 2.327 122.254 119.914 0.022 0.000 3.204 128 V HA 0.241 4.361 4.120 -0.000 0.000 0.298 128 V C -1.441 174.655 176.094 0.003 0.000 1.328 128 V CA -0.735 61.571 62.300 0.011 0.000 1.035 128 V CB 2.418 34.246 31.823 0.010 0.000 1.095 128 V HN 0.848 nan 8.190 nan 0.000 0.442 129 S N 4.323 120.021 115.700 -0.004 0.000 2.499 129 S HA 0.489 4.959 4.470 -0.000 0.000 0.279 129 S C -1.675 172.914 174.600 -0.018 0.000 1.219 129 S CA -1.100 57.093 58.200 -0.012 0.000 1.062 129 S CB 1.577 64.772 63.200 -0.009 0.000 0.978 129 S HN 0.667 nan 8.310 nan 0.000 0.489 130 P HA -0.210 nan 4.420 nan 0.000 0.219 130 P C 1.137 178.422 177.300 -0.025 0.000 1.158 130 P CA 1.582 64.662 63.100 -0.034 0.000 0.895 130 P CB 0.054 31.723 31.700 -0.051 0.000 0.792 131 R N -1.548 118.938 120.500 -0.024 0.000 2.185 131 R HA -0.092 4.248 4.340 -0.000 0.000 0.247 131 R C 0.230 176.517 176.300 -0.021 0.000 1.159 131 R CA 0.911 56.997 56.100 -0.022 0.000 0.988 131 R CB -0.718 29.570 30.300 -0.020 0.000 0.871 131 R HN 0.353 nan 8.270 nan 0.000 0.458 132 N N 0.378 119.067 118.700 -0.018 0.000 2.448 132 N HA 0.321 5.061 4.740 -0.000 0.000 0.279 132 N C -1.052 174.451 175.510 -0.012 0.000 1.025 132 N CA -0.277 52.761 53.050 -0.019 0.000 0.898 132 N CB 2.055 40.531 38.487 -0.019 0.000 1.303 132 N HN -0.018 nan 8.380 nan 0.000 0.495 133 I N 3.071 123.636 120.570 -0.009 0.000 2.649 133 I HA 0.162 4.332 4.170 -0.000 0.000 0.275 133 I C -2.082 174.041 176.117 0.009 0.000 1.180 133 I CA -1.413 59.892 61.300 0.008 0.000 1.049 133 I CB 1.846 39.860 38.000 0.024 0.000 1.234 133 I HN 0.172 nan 8.210 nan 0.000 0.506 134 P HA 0.025 nan 4.420 nan 0.000 0.263 134 P C 0.354 177.650 177.300 -0.007 0.000 1.175 134 P CA 0.360 63.431 63.100 -0.048 0.000 0.761 134 P CB 1.336 32.999 31.700 -0.062 0.000 0.794 135 E N 1.516 121.680 120.200 -0.061 0.000 2.006 135 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 135 E C 0.455 177.154 176.600 0.165 0.000 0.993 135 E CA 1.253 57.707 56.400 0.090 0.000 0.808 135 E CB -0.166 29.488 29.700 -0.077 0.000 0.764 135 E HN 0.644 nan 8.360 nan 0.000 0.449 136 F N -1.257 118.716 119.950 0.039 0.000 2.645 136 F HA 0.577 5.103 4.527 -0.000 0.000 0.310 136 F C -1.052 174.713 175.800 -0.059 0.000 1.102 136 F CA -1.387 56.592 58.000 -0.036 0.000 0.952 136 F CB 0.896 39.863 39.000 -0.055 0.000 1.326 136 F HN -0.289 nan 8.300 nan 0.000 0.456 137 I N 1.493 122.193 120.570 0.216 0.000 2.607 137 I HA 0.367 4.537 4.170 -0.000 0.000 0.305 137 I C -0.414 175.794 176.117 0.151 0.000 0.995 137 I CA -0.899 60.465 61.300 0.108 0.000 1.148 137 I CB 2.108 40.115 38.000 0.012 0.000 1.323 137 I HN 0.666 nan 8.210 nan 0.000 0.461 138 E N 3.266 123.529 120.200 0.105 0.000 2.277 138 E HA 0.418 4.767 4.350 -0.000 0.000 0.274 138 E C -1.233 175.386 176.600 0.032 0.000 1.022 138 E CA -0.659 55.785 56.400 0.074 0.000 0.853 138 E CB 2.200 31.954 29.700 0.091 0.000 1.086 138 E HN 0.199 nan 8.360 nan 0.000 0.397 139 V N 3.044 122.977 119.914 0.032 0.000 2.305 139 V HA 0.024 4.144 4.120 -0.000 0.000 0.275 139 V C -0.305 175.847 176.094 0.097 0.000 1.020 139 V CA -0.775 61.584 62.300 0.099 0.000 0.811 139 V CB 0.881 32.858 31.823 0.258 0.000 1.031 139 V HN 0.690 nan 8.190 nan 0.000 0.439 140 D N 3.091 123.531 120.400 0.066 0.000 2.652 140 D HA -0.010 4.630 4.640 -0.000 0.000 0.247 140 D C 0.205 176.532 176.300 0.045 0.000 1.232 140 D CA 0.058 54.088 54.000 0.049 0.000 0.863 140 D CB 0.751 41.571 40.800 0.033 0.000 1.023 140 D HN 0.280 nan 8.370 nan 0.000 0.474 141 V N 0.754 120.706 119.914 0.063 0.000 2.407 141 V HA 0.500 4.620 4.120 -0.000 0.000 0.278 141 V C 0.373 176.487 176.094 0.033 0.000 1.037 141 V CA 0.359 62.682 62.300 0.039 0.000 0.900 141 V CB 1.338 33.181 31.823 0.034 0.000 0.983 141 V HN 0.480 nan 8.190 nan 0.000 0.459 142 S N 2.952 118.661 115.700 0.015 0.000 2.725 142 S HA 0.139 4.609 4.470 -0.000 0.000 0.196 142 S C 0.569 175.171 174.600 0.003 0.000 0.803 142 S CA 0.198 58.404 58.200 0.011 0.000 1.452 142 S CB -0.584 62.627 63.200 0.019 0.000 1.273 142 S HN 1.272 nan 8.310 nan 0.000 0.575 143 G N 1.648 110.447 108.800 -0.001 0.000 3.993 143 G HA2 0.541 4.501 3.960 -0.000 0.000 0.294 143 G HA3 0.541 4.501 3.960 -0.000 0.000 0.294 143 G C -0.468 174.426 174.900 -0.010 0.000 1.043 143 G CA -0.158 44.939 45.100 -0.004 0.000 0.839 143 G HN 0.321 nan 8.290 nan 0.000 0.516 144 L N 0.583 121.797 121.223 -0.014 0.000 2.436 144 L HA 0.577 4.917 4.340 -0.000 0.000 0.268 144 L C -0.157 176.702 176.870 -0.020 0.000 0.974 144 L CA -0.937 53.891 54.840 -0.019 0.000 0.826 144 L CB 1.634 43.675 42.059 -0.029 0.000 1.291 144 L HN 0.144 nan 8.230 nan 0.000 0.406 145 E N 2.744 122.934 120.200 -0.017 0.000 4.138 145 E HA 0.307 4.657 4.350 -0.000 0.000 0.369 145 E C 1.354 177.943 176.600 -0.018 0.000 0.995 145 E CA -0.112 56.279 56.400 -0.016 0.000 2.264 145 E CB 0.347 30.040 29.700 -0.011 0.000 1.876 145 E HN 0.526 nan 8.360 nan 0.000 0.697 146 I N -1.029 119.533 120.570 -0.014 0.000 2.908 146 I HA 0.049 4.218 4.170 -0.000 0.000 0.271 146 I C 1.159 177.269 176.117 -0.012 0.000 1.275 146 I CA 0.953 62.245 61.300 -0.014 0.000 1.446 146 I CB -1.118 36.877 38.000 -0.010 0.000 1.092 146 I HN 0.252 nan 8.210 nan 0.000 0.482 147 G N 2.310 111.103 108.800 -0.012 0.000 2.394 147 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.256 147 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.256 147 G C 0.038 174.932 174.900 -0.011 0.000 1.504 147 G CA 0.622 45.716 45.100 -0.009 0.000 1.051 147 G HN 0.655 nan 8.290 nan 0.000 0.550 148 D N -1.117 119.276 120.400 -0.011 0.000 1.984 148 D HA 0.343 4.983 4.640 -0.000 0.000 0.251 148 D C 0.546 176.828 176.300 -0.030 0.000 1.191 148 D CA 0.788 54.781 54.000 -0.011 0.000 0.951 148 D CB -0.100 40.690 40.800 -0.016 0.000 1.290 148 D HN 0.825 nan 8.370 nan 0.000 0.517 149 S N -2.679 112.984 115.700 -0.061 0.000 2.595 149 S HA 0.478 4.948 4.470 -0.000 0.000 0.270 149 S C -1.055 173.389 174.600 -0.261 0.000 1.145 149 S CA -1.162 56.978 58.200 -0.099 0.000 0.825 149 S CB 0.724 63.903 63.200 -0.034 0.000 1.107 149 S HN 0.909 nan 8.310 nan 0.000 0.461 150 L N 0.066 121.141 121.223 -0.247 0.000 2.344 150 L HA 1.017 5.357 4.340 -0.000 0.000 0.272 150 L C -0.439 176.251 176.870 -0.300 0.000 1.035 150 L CA -0.470 54.151 54.840 -0.364 0.000 0.807 150 L CB -0.188 41.785 42.059 -0.144 0.000 1.237 150 L HN 1.216 nan 8.230 nan 0.000 0.442 151 H N -0.135 118.956 119.070 0.036 0.000 2.902 151 H HA 0.800 5.356 4.556 -0.000 0.000 0.297 151 H C 0.311 175.662 175.328 0.038 0.000 1.406 151 H CA -0.380 55.695 56.048 0.045 0.000 1.134 151 H CB 0.063 29.850 29.762 0.042 0.000 1.833 151 H HN 1.070 nan 8.280 nan 0.000 0.527 152 A N 0.111 123.067 122.820 0.228 0.000 5.481 152 A HA -0.309 4.011 4.320 -0.000 0.000 0.318 152 A C 1.289 178.926 177.584 0.089 0.000 1.837 152 A CA 1.811 53.927 52.037 0.133 0.000 0.717 152 A CB -2.049 17.030 19.000 0.132 0.000 1.349 152 A HN 1.509 nan 8.150 nan 0.000 0.388 153 S N 0.982 116.726 115.700 0.073 0.000 4.053 153 S HA 0.358 4.828 4.470 -0.000 0.000 0.184 153 S C -0.276 174.347 174.600 0.039 0.000 1.324 153 S CA 0.713 58.941 58.200 0.046 0.000 0.956 153 S CB -1.175 62.047 63.200 0.038 0.000 1.503 153 S HN 0.448 nan 8.310 nan 0.000 0.440 154 D N 1.843 122.264 120.400 0.035 0.000 2.650 154 D HA 0.316 4.956 4.640 -0.000 0.000 0.265 154 D C -0.555 175.757 176.300 0.021 0.000 1.339 154 D CA -0.012 53.999 54.000 0.018 0.000 0.816 154 D CB 0.459 41.257 40.800 -0.004 0.000 1.091 154 D HN 0.410 nan 8.370 nan 0.000 0.483 155 L N 0.461 121.697 121.223 0.021 0.000 2.365 155 L HA 0.387 4.727 4.340 -0.000 0.000 0.273 155 L C 0.748 177.625 176.870 0.011 0.000 1.000 155 L CA -0.898 53.953 54.840 0.018 0.000 0.819 155 L CB 2.773 44.841 42.059 0.014 0.000 1.284 155 L HN -0.284 nan 8.230 nan 0.000 0.418 156 K N 4.080 124.486 120.400 0.009 0.000 2.989 156 K HA 0.187 4.506 4.320 -0.000 0.000 0.264 156 K C -0.329 176.268 176.600 -0.004 0.000 1.228 156 K CA -0.303 55.986 56.287 0.003 0.000 1.186 156 K CB -0.441 32.061 32.500 0.003 0.000 1.409 156 K HN 0.529 nan 8.250 nan 0.000 0.271 157 L N 4.613 125.835 121.223 -0.003 0.000 2.827 157 L HA 0.007 4.346 4.340 -0.000 0.000 0.280 157 L C -1.442 175.421 176.870 -0.011 0.000 1.122 157 L CA -1.221 53.614 54.840 -0.008 0.000 1.044 157 L CB -0.790 41.266 42.059 -0.005 0.000 1.402 157 L HN 0.338 nan 8.230 nan 0.000 0.467 158 P HA 0.025 nan 4.420 nan 0.000 0.275 158 P C -2.473 174.818 177.300 -0.016 0.000 1.262 158 P CA -0.934 62.154 63.100 -0.021 0.000 0.834 158 P CB -0.576 31.104 31.700 -0.033 0.000 1.098 159 P HA 0.108 nan 4.420 nan 0.000 0.268 159 P C 0.864 178.157 177.300 -0.012 0.000 1.204 159 P CA 1.429 64.522 63.100 -0.013 0.000 0.768 159 P CB -0.270 31.421 31.700 -0.014 0.000 0.842 160 G N 1.921 110.717 108.800 -0.007 0.000 2.162 160 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 160 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 160 G C 0.305 175.203 174.900 -0.003 0.000 0.976 160 G CA 0.017 45.115 45.100 -0.004 0.000 0.655 160 G HN 0.471 nan 8.290 nan 0.000 0.533 161 V N 1.606 121.517 119.914 -0.004 0.000 3.023 161 V HA 0.247 4.367 4.120 -0.000 0.000 0.384 161 V C 1.009 177.103 176.094 -0.001 0.000 1.289 161 V CA 0.267 62.565 62.300 -0.004 0.000 1.383 161 V CB -0.141 31.676 31.823 -0.010 0.000 1.388 161 V HN 0.696 nan 8.190 nan 0.000 0.551 162 E N 2.141 122.343 120.200 0.003 0.000 2.271 162 E HA 0.168 4.518 4.350 -0.000 0.000 0.255 162 E C 0.239 176.843 176.600 0.006 0.000 1.177 162 E CA -0.465 55.938 56.400 0.005 0.000 0.946 162 E CB 0.202 29.907 29.700 0.008 0.000 1.009 162 E HN 0.684 nan 8.360 nan 0.000 0.451 163 L N 1.144 122.369 121.223 0.003 0.000 2.653 163 L HA 0.073 4.413 4.340 -0.000 0.000 0.288 163 L C 0.036 176.908 176.870 0.004 0.000 1.243 163 L CA 0.050 54.890 54.840 -0.001 0.000 0.906 163 L CB 0.089 42.150 42.059 0.004 0.000 1.154 163 L HN 0.580 nan 8.230 nan 0.000 0.498 164 A N 4.515 127.334 122.820 -0.002 0.000 2.937 164 A HA 0.659 4.979 4.320 -0.000 0.000 0.338 164 A C 0.374 177.957 177.584 -0.003 0.000 1.273 164 A CA -0.394 51.646 52.037 0.005 0.000 0.937 164 A CB 0.530 19.539 19.000 0.015 0.000 1.133 164 A HN 0.716 nan 8.150 nan 0.000 0.491 165 V N -0.092 119.826 119.914 0.007 0.000 5.804 165 V HA 0.193 4.313 4.120 -0.000 0.000 0.088 165 V C 1.671 177.774 176.094 0.015 0.000 0.886 165 V CA 0.877 63.186 62.300 0.015 0.000 1.231 165 V CB 0.316 32.160 31.823 0.035 0.000 2.101 165 V HN 0.484 nan 8.190 nan 0.000 0.525 166 S N 0.042 115.752 115.700 0.017 0.000 2.942 166 S HA 0.300 4.770 4.470 -0.000 0.000 0.220 166 S C -1.901 172.704 174.600 0.008 0.000 0.945 166 S CA 0.274 58.479 58.200 0.008 0.000 0.851 166 S CB -0.517 62.681 63.200 -0.003 0.000 0.820 166 S HN 0.687 nan 8.310 nan 0.000 0.624 167 P HA 0.647 nan 4.420 nan 0.000 0.290 167 P C -0.615 176.690 177.300 0.009 0.000 1.276 167 P CA 0.294 63.408 63.100 0.023 0.000 0.808 167 P CB 1.940 33.660 31.700 0.034 0.000 0.966 168 E N 0.628 120.826 120.200 -0.002 0.000 1.452 168 E HA -0.059 4.291 4.350 -0.000 0.000 0.199 168 E C -0.166 176.354 176.600 -0.134 0.000 0.890 168 E CA 0.023 56.365 56.400 -0.098 0.000 1.031 168 E CB -0.940 28.695 29.700 -0.108 0.000 4.262 168 E HN 0.423 nan 8.360 nan 0.000 0.686 169 E N 2.125 122.323 120.200 -0.004 0.000 2.406 169 E HA 0.055 4.405 4.350 -0.000 0.000 0.247 169 E C -0.375 176.308 176.600 0.138 0.000 1.160 169 E CA 0.735 57.163 56.400 0.046 0.000 0.950 169 E CB -0.017 29.752 29.700 0.114 0.000 0.993 169 E HN 0.229 nan 8.360 nan 0.000 0.472 170 T N 3.291 117.901 114.554 0.093 0.000 2.704 170 T HA -0.036 4.314 4.350 -0.000 0.000 0.271 170 T C 1.329 176.155 174.700 0.211 0.000 1.000 170 T CA 0.225 62.474 62.100 0.248 0.000 1.216 170 T CB -0.236 68.740 68.868 0.179 0.000 0.961 170 T HN 0.558 nan 8.240 nan 0.000 0.515 171 I N 0.106 120.811 120.570 0.226 0.000 3.883 171 I HA 0.640 4.810 4.170 -0.000 0.000 0.326 171 I C 0.631 176.826 176.117 0.130 0.000 1.283 171 I CA -0.774 60.655 61.300 0.216 0.000 1.161 171 I CB -0.479 37.634 38.000 0.189 0.000 1.012 171 I HN 0.833 nan 8.210 nan 0.000 0.421 172 A N 1.074 123.921 122.820 0.046 0.000 2.549 172 A HA 0.854 5.174 4.320 -0.000 0.000 0.291 172 A C -1.547 175.994 177.584 -0.071 0.000 1.034 172 A CA -0.032 51.950 52.037 -0.092 0.000 0.655 172 A CB 0.821 19.708 19.000 -0.188 0.000 1.299 172 A HN 0.741 nan 8.150 nan 0.000 0.427 173 A N -0.144 122.608 122.820 -0.112 0.000 2.583 173 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 173 A C -1.480 176.053 177.584 -0.084 0.000 1.055 173 A CA -0.168 51.826 52.037 -0.072 0.000 0.714 173 A CB 0.714 19.698 19.000 -0.027 0.000 1.277 173 A HN 1.903 nan 8.150 nan 0.000 0.406 174 V N 1.943 121.818 119.914 -0.064 0.000 2.483 174 V HA 0.741 4.860 4.120 -0.000 0.000 0.295 174 V C 0.218 176.291 176.094 -0.036 0.000 1.035 174 V CA -0.217 62.050 62.300 -0.056 0.000 0.896 174 V CB 1.263 33.056 31.823 -0.050 0.000 0.986 174 V HN 1.524 nan 8.190 nan 0.000 0.447 175 V N 2.721 122.617 119.914 -0.031 0.000 3.130 175 V HA 0.754 4.874 4.120 -0.000 0.000 0.310 175 V C -2.912 173.172 176.094 -0.016 0.000 1.158 175 V CA -2.873 59.415 62.300 -0.020 0.000 1.029 175 V CB 1.911 33.723 31.823 -0.018 0.000 1.057 175 V HN 0.626 nan 8.190 nan 0.000 0.436 176 P HA 0.265 nan 4.420 nan 0.000 0.270 176 P C -2.336 174.960 177.300 -0.008 0.000 1.227 176 P CA -0.335 62.760 63.100 -0.008 0.000 0.788 176 P CB -0.128 31.569 31.700 -0.006 0.000 0.926 177 P HA 0.202 nan 4.420 nan 0.000 0.344 177 P C -0.678 176.620 177.300 -0.003 0.000 1.321 177 P CA 0.076 63.173 63.100 -0.004 0.000 0.773 177 P CB 0.641 32.339 31.700 -0.004 0.000 1.723 178 E N 0.361 120.560 120.200 -0.002 0.000 2.373 178 E HA 0.512 4.861 4.350 -0.000 0.000 0.233 178 E C -0.049 176.551 176.600 -0.001 0.000 1.035 178 E CA 0.174 56.573 56.400 -0.001 0.000 0.930 178 E CB -0.709 28.991 29.700 -0.000 0.000 1.278 178 E HN 0.632 nan 8.360 nan 0.000 0.452 179 D N 0.000 120.399 120.400 -0.001 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