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 2v47_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 0.000 175.830 175.900 -0.116 0.000 1.272 3 Y CA 0.000 58.055 58.100 -0.076 0.000 1.940 3 Y CB 0.000 38.424 38.460 -0.060 0.000 1.050 4 R N 0.497 121.043 120.500 0.076 0.000 2.869 4 R HA 0.948 5.288 4.340 -0.000 0.000 0.263 4 R C -1.974 174.301 176.300 -0.042 0.000 1.066 4 R CA -1.143 54.938 56.100 -0.032 0.000 0.960 4 R CB 2.776 33.053 30.300 -0.038 0.000 1.221 4 R HN 0.538 nan 8.270 nan 0.000 0.474 5 L N 1.302 122.485 121.223 -0.065 0.000 3.349 5 L HA 0.142 4.482 4.340 -0.000 0.000 0.265 5 L C -1.435 175.418 176.870 -0.028 0.000 0.964 5 L CA -1.065 53.755 54.840 -0.033 0.000 1.103 5 L CB 2.051 44.085 42.059 -0.041 0.000 1.838 5 L HN 0.445 nan 8.230 nan 0.000 0.527 6 K N 1.829 122.222 120.400 -0.011 0.000 2.440 6 K HA 0.050 4.370 4.320 -0.000 0.000 0.275 6 K C 0.841 177.463 176.600 0.037 0.000 1.082 6 K CA 0.736 56.952 56.287 -0.120 0.000 1.135 6 K CB 0.835 33.162 32.500 -0.289 0.000 0.864 6 K HN 0.627 nan 8.250 nan 0.000 0.479 7 A N 4.325 127.117 122.820 -0.048 0.000 1.975 7 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 7 A C -0.541 177.076 177.584 0.054 0.000 1.170 7 A CA 0.264 52.323 52.037 0.037 0.000 0.656 7 A CB -0.614 18.365 19.000 -0.036 0.000 0.821 7 A HN 0.747 nan 8.150 nan 0.000 0.449 8 Y N -2.262 117.869 120.300 -0.281 0.000 2.576 8 Y HA -0.227 4.323 4.550 -0.000 0.000 0.053 8 Y C 0.109 175.821 175.900 -0.313 0.000 1.757 8 Y CA -0.090 57.747 58.100 -0.439 0.000 1.365 8 Y CB -2.118 35.608 38.460 -1.222 0.000 2.012 8 Y HN 0.393 nan 8.280 nan 0.000 0.266 9 Y N 2.842 123.164 120.300 0.038 0.000 2.426 9 Y HA 0.223 4.773 4.550 -0.000 0.000 0.344 9 Y C 1.250 177.329 175.900 0.298 0.000 1.256 9 Y CA 0.103 58.282 58.100 0.132 0.000 1.451 9 Y CB 0.479 39.005 38.460 0.111 0.000 1.342 9 Y HN 0.620 nan 8.280 nan 0.000 0.600 10 R N 0.491 121.217 120.500 0.376 0.000 2.606 10 R HA 0.243 4.583 4.340 -0.000 0.000 0.249 10 R C -0.356 176.113 176.300 0.281 0.000 1.127 10 R CA -0.368 55.944 56.100 0.354 0.000 1.133 10 R CB 0.791 31.218 30.300 0.212 0.000 1.243 10 R HN 0.771 nan 8.270 nan 0.000 0.558 11 E N -1.035 119.265 120.200 0.167 0.000 2.702 11 E HA 0.199 4.549 4.350 -0.000 0.000 0.225 11 E C 0.425 177.066 176.600 0.069 0.000 0.942 11 E CA 0.265 56.736 56.400 0.120 0.000 1.210 11 E CB 0.933 30.688 29.700 0.092 0.000 1.143 11 E HN 0.892 nan 8.360 nan 0.000 0.544 12 G N 0.955 109.786 108.800 0.051 0.000 2.179 12 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 12 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 12 G C -0.440 174.461 174.900 0.002 0.000 1.010 12 G CA 0.487 45.599 45.100 0.020 0.000 0.736 12 G HN 0.286 nan 8.290 nan 0.000 0.513 13 E N 0.322 120.518 120.200 -0.006 0.000 2.114 13 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 13 E C 0.317 176.887 176.600 -0.050 0.000 0.896 13 E CA -0.879 55.507 56.400 -0.023 0.000 0.750 13 E CB 0.684 30.374 29.700 -0.016 0.000 1.121 13 E HN 0.347 nan 8.360 nan 0.000 0.413 14 K N 2.182 122.554 120.400 -0.047 0.000 3.451 14 K HA -0.174 4.146 4.320 -0.000 0.000 0.273 14 K C -2.153 174.402 176.600 -0.075 0.000 0.944 14 K CA -0.204 56.048 56.287 -0.057 0.000 0.734 14 K CB -0.879 31.586 32.500 -0.058 0.000 1.437 14 K HN 0.391 nan 8.250 nan 0.000 0.454 15 P HA -0.189 nan 4.420 nan 0.000 0.223 15 P C 1.385 178.636 177.300 -0.081 0.000 1.144 15 P CA 1.221 64.268 63.100 -0.087 0.000 0.783 15 P CB 0.284 31.928 31.700 -0.093 0.000 0.771 16 S N -0.117 115.542 115.700 -0.068 0.000 2.336 16 S HA -0.122 4.348 4.470 -0.000 0.000 0.214 16 S C 2.032 176.597 174.600 -0.059 0.000 1.032 16 S CA 1.361 59.526 58.200 -0.057 0.000 1.001 16 S CB -1.111 62.062 63.200 -0.047 0.000 0.953 16 S HN 0.078 nan 8.310 nan 0.000 0.430 17 A N 1.496 124.280 122.820 -0.060 0.000 2.019 17 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 17 A C 2.096 179.631 177.584 -0.081 0.000 1.164 17 A CA 1.585 53.585 52.037 -0.062 0.000 0.644 17 A CB -0.909 18.056 19.000 -0.058 0.000 0.805 17 A HN 0.595 nan 8.150 nan 0.000 0.449 18 L N 1.181 122.342 121.223 -0.104 0.000 1.921 18 L HA -0.250 4.090 4.340 -0.000 0.000 0.219 18 L C 2.706 179.515 176.870 -0.103 0.000 1.081 18 L CA 2.863 57.617 54.840 -0.142 0.000 0.771 18 L CB -0.954 41.005 42.059 -0.166 0.000 0.888 18 L HN 0.590 nan 8.230 nan 0.000 0.433 19 R N -0.164 120.288 120.500 -0.079 0.000 2.133 19 R HA -0.261 4.079 4.340 -0.000 0.000 0.247 19 R C 2.303 178.574 176.300 -0.048 0.000 1.151 19 R CA 1.917 57.984 56.100 -0.055 0.000 0.971 19 R CB -1.177 29.093 30.300 -0.050 0.000 0.866 19 R HN 0.500 nan 8.270 nan 0.000 0.447 20 R N 1.041 121.510 120.500 -0.052 0.000 2.316 20 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 20 R C 1.305 177.580 176.300 -0.040 0.000 1.137 20 R CA 1.163 57.238 56.100 -0.042 0.000 1.012 20 R CB -0.047 30.227 30.300 -0.044 0.000 0.859 20 R HN 0.456 nan 8.270 nan 0.000 0.474 21 A N -0.714 122.076 122.820 -0.050 0.000 2.666 21 A HA 0.394 4.714 4.320 -0.000 0.000 0.221 21 A C 1.532 179.098 177.584 -0.029 0.000 2.097 21 A CA 0.601 52.611 52.037 -0.045 0.000 0.835 21 A CB -0.227 18.732 19.000 -0.068 0.000 1.409 21 A HN 0.382 nan 8.150 nan 0.000 0.531 22 G N -1.509 107.273 108.800 -0.029 0.000 4.189 22 G HA2 0.290 4.250 3.960 -0.000 0.000 0.220 22 G HA3 0.290 4.250 3.960 -0.000 0.000 0.220 22 G C 0.191 175.093 174.900 0.003 0.000 1.071 22 G CA -0.167 44.928 45.100 -0.007 0.000 0.854 22 G HN 0.253 nan 8.290 nan 0.000 0.426 23 K N -0.159 120.233 120.400 -0.013 0.000 2.642 23 K HA 0.898 5.218 4.320 -0.000 0.000 0.273 23 K C -0.711 175.901 176.600 0.020 0.000 1.029 23 K CA -0.883 55.417 56.287 0.021 0.000 1.071 23 K CB 1.123 33.624 32.500 0.002 0.000 1.451 23 K HN 0.274 nan 8.250 nan 0.000 0.559 24 L N 0.263 121.525 121.223 0.065 0.000 2.724 24 L HA 0.359 4.699 4.340 -0.000 0.000 0.258 24 L C -2.894 174.035 176.870 0.099 0.000 0.967 24 L CA -1.432 53.432 54.840 0.039 0.000 0.891 24 L CB 3.001 45.063 42.059 0.004 0.000 1.456 24 L HN 0.343 nan 8.230 nan 0.000 0.416 25 P HA 0.438 nan 4.420 nan 0.000 0.290 25 P C -1.118 176.309 177.300 0.212 0.000 1.276 25 P CA -0.140 62.995 63.100 0.058 0.000 0.808 25 P CB 1.761 33.393 31.700 -0.113 0.000 0.966 26 G N 1.298 110.227 108.800 0.215 0.000 2.731 26 G HA2 0.460 4.420 3.960 -0.000 0.000 0.298 26 G HA3 0.460 4.420 3.960 -0.000 0.000 0.298 26 G C -1.746 173.260 174.900 0.176 0.000 1.424 26 G CA -0.558 44.647 45.100 0.174 0.000 1.029 26 G HN 0.448 nan 8.290 nan 0.000 0.518 27 V N 4.771 124.818 119.914 0.223 0.000 2.378 27 V HA 0.670 4.790 4.120 -0.000 0.000 0.288 27 V C 0.275 176.466 176.094 0.162 0.000 1.016 27 V CA -0.974 61.447 62.300 0.203 0.000 0.840 27 V CB 1.163 33.163 31.823 0.295 0.000 0.994 27 V HN 0.768 nan 8.190 nan 0.000 0.431 28 M N 8.099 127.799 119.600 0.168 0.000 2.180 28 M HA 0.631 5.111 4.480 -0.000 0.000 0.358 28 M C -0.716 175.673 176.300 0.149 0.000 1.233 28 M CA -0.225 55.155 55.300 0.134 0.000 1.114 28 M CB 0.789 33.472 32.600 0.140 0.000 1.594 28 M HN 0.713 nan 8.290 nan 0.000 0.467 29 Y N 0.294 120.702 120.300 0.180 0.000 3.059 29 Y HA 0.856 5.406 4.550 -0.000 0.000 0.301 29 Y C -0.789 175.255 175.900 0.240 0.000 1.677 29 Y CA -1.136 57.055 58.100 0.152 0.000 1.079 29 Y CB 0.891 39.395 38.460 0.074 0.000 1.534 29 Y HN 0.983 nan 8.280 nan 0.000 0.473 30 N N -1.102 117.920 118.700 0.536 0.000 4.780 30 N HA -0.092 4.648 4.740 -0.000 0.000 0.217 30 N C -0.063 175.598 175.510 0.253 0.000 1.162 30 N CA -0.341 52.993 53.050 0.474 0.000 0.669 30 N CB 0.056 38.846 38.487 0.504 0.000 1.659 30 N HN 0.902 nan 8.380 nan 0.000 0.419 31 R N -0.780 119.800 120.500 0.134 0.000 2.154 31 R HA -0.152 4.188 4.340 -0.000 0.000 0.248 31 R C 1.090 177.347 176.300 -0.073 0.000 1.155 31 R CA 1.955 58.022 56.100 -0.055 0.000 0.979 31 R CB -0.759 29.407 30.300 -0.225 0.000 0.869 31 R HN 0.637 nan 8.270 nan 0.000 0.452 32 H N 0.415 119.569 119.070 0.140 0.000 2.396 32 H HA 0.160 4.716 4.556 -0.000 0.000 0.330 32 H C 0.436 175.836 175.328 0.121 0.000 1.271 32 H CA -0.240 55.873 56.048 0.108 0.000 1.927 32 H CB -1.058 28.755 29.762 0.085 0.000 1.537 32 H HN 0.089 nan 8.280 nan 0.000 0.627 33 L N 2.761 124.159 121.223 0.291 0.000 2.628 33 L HA -0.050 4.290 4.340 -0.000 0.000 0.292 33 L C 0.087 177.085 176.870 0.215 0.000 1.250 33 L CA 0.474 55.443 54.840 0.214 0.000 0.892 33 L CB -0.025 42.144 42.059 0.183 0.000 1.138 33 L HN 0.320 nan 8.230 nan 0.000 0.502 34 N N 4.379 123.194 118.700 0.191 0.000 2.733 34 N HA 0.306 5.046 4.740 -0.000 0.000 0.271 34 N C -1.245 174.369 175.510 0.173 0.000 1.720 34 N CA -0.375 52.783 53.050 0.181 0.000 0.803 34 N CB 0.354 38.926 38.487 0.142 0.000 1.208 34 N HN 0.547 nan 8.380 nan 0.000 0.498 35 R N 0.401 120.999 120.500 0.163 0.000 2.837 35 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 35 R C -0.192 176.122 176.300 0.023 0.000 0.993 35 R CA -0.587 55.588 56.100 0.124 0.000 0.931 35 R CB 1.983 32.381 30.300 0.164 0.000 1.206 35 R HN 0.128 nan 8.270 nan 0.000 0.474 36 K N 0.751 121.148 120.400 -0.005 0.000 2.110 36 K HA 0.548 4.868 4.320 -0.000 0.000 0.263 36 K C -0.312 176.201 176.600 -0.145 0.000 0.975 36 K CA -0.811 55.474 56.287 -0.002 0.000 0.895 36 K CB 1.515 34.057 32.500 0.071 0.000 1.060 36 K HN 0.413 nan 8.250 nan 0.000 0.448 37 V N -0.257 119.643 119.914 -0.023 0.000 2.707 37 V HA 0.200 4.320 4.120 -0.000 0.000 0.271 37 V C -0.845 175.327 176.094 0.129 0.000 1.013 37 V CA -1.288 60.994 62.300 -0.031 0.000 0.908 37 V CB -0.500 31.242 31.823 -0.134 0.000 1.051 37 V HN 0.761 nan 8.190 nan 0.000 0.476 38 Y N 4.264 124.612 120.300 0.080 0.000 2.497 38 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 38 Y C 0.257 176.214 175.900 0.096 0.000 1.199 38 Y CA -0.138 58.000 58.100 0.063 0.000 1.425 38 Y CB 1.156 39.609 38.460 -0.011 0.000 1.291 38 Y HN 0.877 nan 8.280 nan 0.000 0.562 39 V N -0.060 119.992 119.914 0.229 0.000 3.164 39 V HA 0.490 4.610 4.120 -0.000 0.000 0.313 39 V C -0.972 175.226 176.094 0.173 0.000 1.188 39 V CA -1.051 61.363 62.300 0.189 0.000 1.058 39 V CB 2.039 34.055 31.823 0.321 0.000 1.110 39 V HN 0.891 nan 8.190 nan 0.000 0.453 40 D N 0.590 121.090 120.400 0.168 0.000 2.313 40 D HA 0.353 4.993 4.640 -0.000 0.000 0.239 40 D C 1.219 177.633 176.300 0.189 0.000 1.142 40 D CA -0.085 53.998 54.000 0.137 0.000 0.847 40 D CB 1.304 42.174 40.800 0.117 0.000 1.082 40 D HN 0.638 nan 8.370 nan 0.000 0.480 41 L N 3.532 124.831 121.223 0.127 0.000 2.021 41 L HA -0.306 4.034 4.340 -0.000 0.000 0.241 41 L C 2.514 179.480 176.870 0.160 0.000 1.101 41 L CA 1.578 56.479 54.840 0.100 0.000 0.830 41 L CB -1.156 40.930 42.059 0.045 0.000 0.924 41 L HN 0.359 nan 8.230 nan 0.000 0.444 42 V N -0.143 119.843 119.914 0.121 0.000 2.231 42 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 42 V C 2.442 178.635 176.094 0.164 0.000 1.054 42 V CA 2.409 64.784 62.300 0.126 0.000 1.015 42 V CB -0.477 31.397 31.823 0.085 0.000 0.638 42 V HN 0.537 nan 8.190 nan 0.000 0.444 43 E N -1.110 119.177 120.200 0.143 0.000 2.233 43 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 43 E C 1.903 178.594 176.600 0.152 0.000 1.004 43 E CA 1.774 58.249 56.400 0.125 0.000 0.819 43 E CB -0.294 29.471 29.700 0.110 0.000 0.738 43 E HN 0.764 nan 8.360 nan 0.000 0.478 44 F N 2.077 122.067 119.950 0.066 0.000 2.053 44 F HA -0.155 4.372 4.527 -0.000 0.000 0.292 44 F C 1.958 177.829 175.800 0.119 0.000 1.125 44 F CA 1.613 59.651 58.000 0.064 0.000 1.193 44 F CB -0.435 38.580 39.000 0.026 0.000 0.996 44 F HN -0.155 nan 8.300 nan 0.000 0.470 45 D N 0.525 121.272 120.400 0.578 0.000 2.157 45 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 45 D C 2.206 178.683 176.300 0.294 0.000 1.004 45 D CA 1.754 56.037 54.000 0.471 0.000 0.854 45 D CB -0.219 40.740 40.800 0.265 0.000 0.936 45 D HN 0.284 nan 8.370 nan 0.000 0.446 46 K N -0.205 120.299 120.400 0.174 0.000 2.001 46 K HA -0.195 4.125 4.320 -0.000 0.000 0.223 46 K C 2.203 178.814 176.600 0.017 0.000 1.055 46 K CA 1.734 58.065 56.287 0.073 0.000 0.965 46 K CB -0.593 31.935 32.500 0.046 0.000 0.730 46 K HN 0.051 nan 8.250 nan 0.000 0.449 47 V N 1.145 121.046 119.914 -0.022 0.000 2.255 47 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 47 V C 1.860 177.945 176.094 -0.016 0.000 1.051 47 V CA 1.544 63.756 62.300 -0.146 0.000 1.018 47 V CB -0.524 31.173 31.823 -0.210 0.000 0.641 47 V HN 0.239 nan 8.190 nan 0.000 0.445 48 F N -0.202 119.712 119.950 -0.060 0.000 1.952 48 F HA 0.017 4.544 4.527 -0.000 0.000 0.223 48 F C 2.255 178.092 175.800 0.062 0.000 0.960 48 F CA 0.322 58.382 58.000 0.099 0.000 1.199 48 F CB 0.106 39.372 39.000 0.442 0.000 1.957 48 F HN -0.020 nan 8.300 nan 0.000 0.534 49 R N -0.382 120.040 120.500 -0.129 0.000 1.227 49 R HA -0.354 3.986 4.340 -0.000 0.000 0.022 49 R C 1.310 177.530 176.300 -0.133 0.000 0.961 49 R CA 2.567 58.569 56.100 -0.164 0.000 1.953 49 R CB -1.727 28.566 30.300 -0.012 0.000 0.169 49 R HN 0.686 nan 8.270 nan 0.000 0.722 50 Q N -0.158 119.612 119.800 -0.051 0.000 2.165 50 Q HA 0.292 4.632 4.340 -0.000 0.000 0.197 50 Q C 2.180 178.203 176.000 0.038 0.000 0.952 50 Q CA 1.408 57.203 55.803 -0.014 0.000 0.848 50 Q CB -0.014 28.704 28.738 -0.033 0.000 0.931 50 Q HN 0.589 nan 8.270 nan 0.000 0.470 51 A N 0.653 123.480 122.820 0.013 0.000 1.855 51 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 51 A C 1.249 178.939 177.584 0.177 0.000 1.191 51 A CA 0.919 53.017 52.037 0.101 0.000 0.613 51 A CB -0.723 18.292 19.000 0.026 0.000 0.829 51 A HN 0.305 nan 8.150 nan 0.000 0.442 52 S N -1.265 114.539 115.700 0.175 0.000 2.848 52 S HA -0.268 4.202 4.470 -0.000 0.000 0.633 52 S C 0.486 175.095 174.600 0.015 0.000 3.136 52 S CA 1.279 59.529 58.200 0.082 0.000 3.383 52 S CB -1.536 61.533 63.200 -0.218 0.000 0.331 52 S HN 1.597 nan 8.310 nan 0.000 1.769 53 I N 0.299 120.681 120.570 -0.313 0.000 3.078 53 I HA 0.444 4.614 4.170 -0.000 0.000 0.296 53 I C 0.646 176.580 176.117 -0.305 0.000 1.195 53 I CA -0.158 61.017 61.300 -0.208 0.000 1.542 53 I CB -0.374 37.569 38.000 -0.096 0.000 1.414 53 I HN 0.491 nan 8.210 nan 0.000 0.598 54 H N 0.445 119.637 119.070 0.202 0.000 3.233 54 H HA 0.420 4.976 4.556 -0.000 0.000 0.263 54 H C -0.468 174.992 175.328 0.220 0.000 1.168 54 H CA -0.115 56.051 56.048 0.197 0.000 1.159 54 H CB 0.533 30.421 29.762 0.211 0.000 1.593 54 H HN 0.526 nan 8.280 nan 0.000 0.580 55 H N 0.154 119.339 119.070 0.192 0.000 3.159 55 H HA 0.074 4.630 4.556 -0.000 0.000 0.313 55 H C -0.436 174.959 175.328 0.111 0.000 1.071 55 H CA -0.306 55.828 56.048 0.143 0.000 1.451 55 H CB 2.010 31.873 29.762 0.168 0.000 2.075 55 H HN -0.126 nan 8.280 nan 0.000 0.443 56 V N 4.477 124.450 119.914 0.098 0.000 3.103 56 V HA -0.190 3.930 4.120 -0.000 0.000 0.292 56 V C 0.537 176.667 176.094 0.060 0.000 1.269 56 V CA 1.041 63.363 62.300 0.036 0.000 1.370 56 V CB -0.004 31.794 31.823 -0.041 0.000 0.945 56 V HN 0.414 nan 8.190 nan 0.000 0.521 57 I N 3.627 124.178 120.570 -0.032 0.000 2.521 57 I HA 0.243 4.413 4.170 -0.000 0.000 0.277 57 I C -0.230 175.790 176.117 -0.161 0.000 1.054 57 I CA 0.008 61.277 61.300 -0.051 0.000 1.117 57 I CB 1.649 39.592 38.000 -0.095 0.000 1.217 57 I HN 0.263 nan 8.210 nan 0.000 0.469 58 V N 7.016 126.850 119.914 -0.132 0.000 2.390 58 V HA 0.089 4.209 4.120 -0.000 0.000 0.260 58 V C 0.542 176.543 176.094 -0.154 0.000 1.043 58 V CA -0.083 62.130 62.300 -0.146 0.000 1.047 58 V CB -0.334 31.419 31.823 -0.118 0.000 1.066 58 V HN 0.434 nan 8.190 nan 0.000 0.481 59 L N 4.860 125.957 121.223 -0.209 0.000 2.319 59 L HA 0.289 4.629 4.340 -0.000 0.000 0.280 59 L C 0.967 177.755 176.870 -0.136 0.000 1.099 59 L CA -0.128 54.594 54.840 -0.197 0.000 0.828 59 L CB 0.643 42.522 42.059 -0.300 0.000 1.150 59 L HN 0.595 nan 8.230 nan 0.000 0.442 60 E N 5.005 125.140 120.200 -0.108 0.000 2.059 60 E HA 0.051 4.401 4.350 -0.000 0.000 0.262 60 E C -0.515 176.021 176.600 -0.107 0.000 1.230 60 E CA -0.061 56.282 56.400 -0.095 0.000 0.951 60 E CB 0.321 29.971 29.700 -0.084 0.000 1.038 60 E HN 0.429 nan 8.360 nan 0.000 0.425 61 L N 5.940 127.111 121.223 -0.086 0.000 2.485 61 L HA 0.083 4.423 4.340 -0.000 0.000 0.279 61 L C -1.822 174.995 176.870 -0.090 0.000 1.124 61 L CA -1.736 53.065 54.840 -0.065 0.000 0.888 61 L CB 0.252 42.309 42.059 -0.004 0.000 1.217 61 L HN 0.172 nan 8.230 nan 0.000 0.464 62 P HA -0.105 nan 4.420 nan 0.000 0.207 62 P C -0.929 176.302 177.300 -0.115 0.000 1.333 62 P CA 0.873 63.846 63.100 -0.211 0.000 0.881 62 P CB -0.171 31.272 31.700 -0.428 0.000 1.634 63 D N -0.357 119.999 120.400 -0.074 0.000 3.496 63 D HA 0.112 4.752 4.640 -0.000 0.000 0.225 63 D C 1.235 177.511 176.300 -0.040 0.000 1.490 63 D CA 0.494 54.464 54.000 -0.049 0.000 1.147 63 D CB -0.079 40.699 40.800 -0.037 0.000 1.335 63 D HN 0.203 nan 8.370 nan 0.000 0.720 64 G N 0.948 109.721 108.800 -0.044 0.000 2.451 64 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.253 64 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.253 64 G C 0.702 175.580 174.900 -0.037 0.000 1.033 64 G CA 0.596 45.673 45.100 -0.038 0.000 0.633 64 G HN 0.401 nan 8.290 nan 0.000 0.537 65 Q N 0.680 120.460 119.800 -0.033 0.000 2.396 65 Q HA 0.548 4.888 4.340 -0.000 0.000 0.221 65 Q C 0.447 176.421 176.000 -0.044 0.000 1.025 65 Q CA 0.909 56.695 55.803 -0.027 0.000 0.946 65 Q CB 1.286 30.024 28.738 0.000 0.000 1.224 65 Q HN 1.363 nan 8.270 nan 0.000 0.539 66 S N 0.161 115.832 115.700 -0.047 0.000 2.523 66 S HA 0.278 4.748 4.470 -0.000 0.000 0.335 66 S C -1.494 173.061 174.600 -0.075 0.000 0.817 66 S CA -0.798 57.360 58.200 -0.069 0.000 0.800 66 S CB -0.504 62.653 63.200 -0.072 0.000 1.106 66 S HN 0.254 nan 8.310 nan 0.000 0.490 67 L N 3.314 124.481 121.223 -0.094 0.000 2.342 67 L HA 0.744 5.084 4.340 -0.000 0.000 0.271 67 L C -2.133 174.656 176.870 -0.135 0.000 1.008 67 L CA -2.045 52.736 54.840 -0.099 0.000 0.818 67 L CB 1.484 43.493 42.059 -0.083 0.000 1.296 67 L HN 0.458 nan 8.230 nan 0.000 0.427 68 P HA 0.007 nan 4.420 nan 0.000 0.238 68 P C -0.394 176.805 177.300 -0.169 0.000 1.679 68 P CA -0.184 62.835 63.100 -0.136 0.000 1.080 68 P CB -0.940 30.691 31.700 -0.115 0.000 1.961 69 T N 0.348 114.769 114.554 -0.221 0.000 2.910 69 T HA 0.525 4.875 4.350 -0.000 0.000 0.293 69 T C 0.184 174.726 174.700 -0.263 0.000 1.015 69 T CA -0.643 61.281 62.100 -0.293 0.000 1.094 69 T CB 1.369 69.936 68.868 -0.502 0.000 0.968 69 T HN 0.116 nan 8.240 nan 0.000 0.521 70 L N 1.060 122.189 121.223 -0.156 0.000 2.194 70 L HA 0.728 5.068 4.340 -0.000 0.000 0.248 70 L C -1.095 175.908 176.870 0.221 0.000 1.071 70 L CA -1.540 53.296 54.840 -0.006 0.000 0.901 70 L CB 2.438 44.504 42.059 0.011 0.000 1.497 70 L HN 0.498 nan 8.230 nan 0.000 0.442 71 V N 1.562 121.615 119.914 0.231 0.000 2.407 71 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 71 V C 0.440 176.611 176.094 0.128 0.000 1.018 71 V CA -0.646 61.807 62.300 0.255 0.000 0.842 71 V CB 1.365 33.334 31.823 0.244 0.000 0.996 71 V HN 0.645 nan 8.190 nan 0.000 0.426 72 R N 2.365 122.921 120.500 0.093 0.000 2.317 72 R HA 0.316 4.656 4.340 -0.000 0.000 0.208 72 R C 0.300 176.601 176.300 0.002 0.000 0.914 72 R CA 0.257 56.390 56.100 0.054 0.000 1.060 72 R CB 0.461 30.812 30.300 0.084 0.000 1.015 72 R HN 0.871 nan 8.270 nan 0.000 0.498 73 Q N -1.362 118.427 119.800 -0.018 0.000 2.994 73 Q HA 0.177 4.517 4.340 -0.000 0.000 0.287 73 Q C -1.692 174.241 176.000 -0.111 0.000 0.916 73 Q CA -0.473 55.301 55.803 -0.048 0.000 0.806 73 Q CB 1.055 29.763 28.738 -0.050 0.000 1.711 73 Q HN -0.093 nan 8.270 nan 0.000 0.477 74 V N -0.547 119.313 119.914 -0.089 0.000 3.087 74 V HA 0.799 4.919 4.120 -0.000 0.000 0.311 74 V C -1.171 174.863 176.094 -0.099 0.000 1.333 74 V CA -0.958 61.260 62.300 -0.137 0.000 1.054 74 V CB 2.193 33.983 31.823 -0.055 0.000 1.123 74 V HN 0.900 nan 8.190 nan 0.000 0.473 75 N N 0.374 119.021 118.700 -0.088 0.000 2.484 75 N HA 0.799 5.539 4.740 -0.000 0.000 0.269 75 N C -1.572 173.918 175.510 -0.033 0.000 1.237 75 N CA -0.678 52.350 53.050 -0.037 0.000 0.838 75 N CB 2.283 40.770 38.487 0.000 0.000 1.593 75 N HN 1.038 nan 8.380 nan 0.000 0.485 76 L N -1.651 119.563 121.223 -0.015 0.000 2.661 76 L HA 0.560 4.900 4.340 -0.000 0.000 0.263 76 L C -0.897 175.967 176.870 -0.009 0.000 0.956 76 L CA -0.882 53.949 54.840 -0.014 0.000 0.918 76 L CB 1.995 44.053 42.059 -0.002 0.000 1.280 76 L HN 0.525 nan 8.230 nan 0.000 0.416 77 D N 4.400 124.792 120.400 -0.013 0.000 2.719 77 D HA -0.131 4.509 4.640 -0.000 0.000 0.265 77 D C 1.031 177.327 176.300 -0.008 0.000 1.360 77 D CA 0.332 54.325 54.000 -0.012 0.000 1.438 77 D CB 0.781 41.573 40.800 -0.015 0.000 1.158 77 D HN 0.595 nan 8.370 nan 0.000 0.537 78 K N 1.696 122.093 120.400 -0.005 0.000 2.250 78 K HA -0.249 4.071 4.320 -0.000 0.000 0.217 78 K C 0.969 177.568 176.600 -0.002 0.000 1.010 78 K CA 1.540 57.826 56.287 -0.003 0.000 0.937 78 K CB -0.483 32.015 32.500 -0.003 0.000 0.892 78 K HN 0.630 nan 8.250 nan 0.000 0.481 79 R N 1.749 122.247 120.500 -0.004 0.000 2.216 79 R HA 0.183 4.523 4.340 -0.000 0.000 0.332 79 R C -0.523 175.775 176.300 -0.004 0.000 1.056 79 R CA -0.178 55.920 56.100 -0.004 0.000 0.901 79 R CB 0.506 30.803 30.300 -0.004 0.000 1.039 79 R HN 0.044 nan 8.270 nan 0.000 0.456 80 R N 2.988 123.487 120.500 -0.002 0.000 2.723 80 R HA -0.127 4.213 4.340 -0.000 0.000 0.307 80 R C 0.747 177.047 176.300 -0.001 0.000 0.973 80 R CA 0.653 56.752 56.100 -0.001 0.000 0.669 80 R CB -1.817 28.482 30.300 -0.003 0.000 1.790 80 R HN 0.956 nan 8.270 nan 0.000 0.449 81 R N 0.626 121.127 120.500 0.002 0.000 2.489 81 R HA -0.294 4.046 4.340 -0.000 0.000 0.239 81 R C 0.900 177.201 176.300 0.002 0.000 0.966 81 R CA 2.006 58.109 56.100 0.005 0.000 0.898 81 R CB -0.539 29.767 30.300 0.009 0.000 0.879 81 R HN 0.547 nan 8.270 nan 0.000 0.461 82 R N 2.373 122.873 120.500 -0.000 0.000 3.651 82 R HA -0.117 4.223 4.340 -0.000 0.000 0.201 82 R C -1.851 174.437 176.300 -0.020 0.000 0.627 82 R CA -0.124 55.972 56.100 -0.007 0.000 0.952 82 R CB 0.061 30.355 30.300 -0.010 0.000 1.005 82 R HN 0.143 nan 8.270 nan 0.000 0.327 83 P HA -0.086 nan 4.420 nan 0.000 0.276 83 P C -0.081 177.175 177.300 -0.074 0.000 1.264 83 P CA 0.250 63.310 63.100 -0.067 0.000 0.815 83 P CB 0.560 32.177 31.700 -0.139 0.000 1.121 84 E N -2.473 117.677 120.200 -0.084 0.000 2.661 84 E HA 0.073 4.423 4.350 -0.000 0.000 0.202 84 E C -0.152 176.454 176.600 0.010 0.000 0.911 84 E CA 0.497 56.872 56.400 -0.041 0.000 1.581 84 E CB 0.491 30.183 29.700 -0.013 0.000 1.667 84 E HN 0.651 nan 8.360 nan 0.000 0.911 85 H N -1.257 117.710 119.070 -0.172 0.000 3.024 85 H HA 0.525 5.081 4.556 -0.000 0.000 0.324 85 H C -1.850 173.336 175.328 -0.237 0.000 1.347 85 H CA -0.533 55.405 56.048 -0.183 0.000 1.182 85 H CB 0.944 30.634 29.762 -0.120 0.000 1.889 85 H HN -0.189 nan 8.280 nan 0.000 0.528 86 V N 2.796 122.187 119.914 -0.872 0.000 2.808 86 V HA 0.331 4.451 4.120 -0.000 0.000 0.308 86 V C -1.148 174.320 176.094 -1.043 0.000 1.099 86 V CA -0.874 60.889 62.300 -0.896 0.000 0.920 86 V CB 1.919 33.307 31.823 -0.725 0.000 1.014 86 V HN 0.873 nan 8.190 nan 0.000 0.425 87 D N 2.953 122.948 120.400 -0.675 0.000 2.233 87 D HA 0.584 5.224 4.640 -0.000 0.000 0.240 87 D C -0.932 175.175 176.300 -0.321 0.000 1.074 87 D CA -0.146 53.699 54.000 -0.258 0.000 0.838 87 D CB 1.074 42.010 40.800 0.228 0.000 1.124 87 D HN 0.351 nan 8.370 nan 0.000 0.475 88 F N 1.577 121.406 119.950 -0.201 0.000 2.388 88 F HA 0.290 4.817 4.527 -0.000 0.000 0.358 88 F C -0.111 175.422 175.800 -0.445 0.000 1.122 88 F CA -1.333 56.520 58.000 -0.246 0.000 1.056 88 F CB 1.083 40.003 39.000 -0.133 0.000 1.155 88 F HN 0.265 nan 8.300 nan 0.000 0.461 89 F N 5.083 124.848 119.950 -0.308 0.000 2.421 89 F HA 0.427 4.954 4.527 -0.000 0.000 0.358 89 F C -0.408 175.291 175.800 -0.169 0.000 1.115 89 F CA -0.941 56.838 58.000 -0.369 0.000 1.160 89 F CB 0.698 39.576 39.000 -0.203 0.000 1.123 89 F HN 0.017 nan 8.300 nan 0.000 0.508 90 V N 7.735 127.618 119.914 -0.053 0.000 2.389 90 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 90 V C -0.213 175.656 176.094 -0.375 0.000 1.049 90 V CA -0.378 61.816 62.300 -0.176 0.000 0.932 90 V CB 0.688 32.485 31.823 -0.044 0.000 1.011 90 V HN 0.479 nan 8.190 nan 0.000 0.475 91 L N 4.685 125.676 121.223 -0.387 0.000 2.282 91 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 91 L C 0.946 177.697 176.870 -0.198 0.000 1.033 91 L CA 0.609 55.225 54.840 -0.374 0.000 0.807 91 L CB 1.368 43.217 42.059 -0.351 0.000 1.209 91 L HN 0.506 nan 8.230 nan 0.000 0.423 92 S N 1.129 116.746 115.700 -0.138 0.000 2.566 92 S HA 0.090 4.560 4.470 -0.000 0.000 0.234 92 S C 0.142 174.700 174.600 -0.070 0.000 1.075 92 S CA 0.623 58.775 58.200 -0.080 0.000 0.926 92 S CB 0.138 63.317 63.200 -0.034 0.000 0.811 92 S HN 0.983 nan 8.310 nan 0.000 0.518 93 D N -0.266 120.095 120.400 -0.067 0.000 3.783 93 D HA 0.046 4.686 4.640 -0.000 0.000 0.249 93 D C -0.663 175.613 176.300 -0.041 0.000 1.271 93 D CA -0.279 53.690 54.000 -0.052 0.000 0.818 93 D CB -0.738 40.041 40.800 -0.035 0.000 1.715 93 D HN 0.067 nan 8.370 nan 0.000 0.497 94 E N 2.360 122.528 120.200 -0.053 0.000 2.133 94 E HA 0.382 4.732 4.350 -0.000 0.000 0.274 94 E C -2.433 174.145 176.600 -0.036 0.000 0.930 94 E CA -2.636 53.745 56.400 -0.032 0.000 0.770 94 E CB 1.371 31.061 29.700 -0.016 0.000 1.104 94 E HN -0.055 nan 8.360 nan 0.000 0.403 95 P HA -0.052 nan 4.420 nan 0.000 0.254 95 P C -0.696 176.615 177.300 0.018 0.000 1.186 95 P CA 0.193 63.291 63.100 -0.004 0.000 0.868 95 P CB 0.422 32.124 31.700 0.003 0.000 0.856 96 V N 3.760 123.688 119.914 0.023 0.000 2.876 96 V HA 0.258 4.378 4.120 -0.000 0.000 0.312 96 V C 0.018 176.164 176.094 0.086 0.000 1.085 96 V CA -0.890 61.457 62.300 0.078 0.000 0.945 96 V CB 2.317 34.226 31.823 0.143 0.000 1.017 96 V HN 0.315 nan 8.190 nan 0.000 0.428 97 E N 5.688 125.952 120.200 0.108 0.000 2.569 97 E HA 0.588 4.938 4.350 -0.000 0.000 0.258 97 E C 0.010 176.694 176.600 0.140 0.000 1.390 97 E CA 0.447 56.913 56.400 0.110 0.000 1.049 97 E CB 0.247 30.015 29.700 0.113 0.000 1.009 97 E HN 0.924 nan 8.360 nan 0.000 0.580 98 M N -3.552 116.146 119.600 0.164 0.000 3.228 98 M HA 0.223 4.703 4.480 -0.000 0.000 0.239 98 M C -1.430 175.059 176.300 0.316 0.000 0.767 98 M CA -0.715 54.709 55.300 0.208 0.000 0.837 98 M CB 0.541 33.228 32.600 0.146 0.000 1.505 98 M HN 0.434 nan 8.290 nan 0.000 0.584 99 Y N 0.028 120.360 120.300 0.053 0.000 2.675 99 Y HA 0.806 5.356 4.550 -0.000 0.000 0.446 99 Y C 0.477 176.419 175.900 0.070 0.000 1.418 99 Y CA -0.235 57.889 58.100 0.041 0.000 1.932 99 Y CB 0.903 39.401 38.460 0.064 0.000 1.777 99 Y HN 0.742 nan 8.280 nan 0.000 0.650 100 V N 0.055 120.151 119.914 0.303 0.000 2.661 100 V HA 0.056 4.176 4.120 -0.000 0.000 0.266 100 V C -2.810 173.359 176.094 0.126 0.000 1.820 100 V CA -1.382 61.053 62.300 0.225 0.000 0.838 100 V CB 1.223 33.122 31.823 0.126 0.000 1.369 100 V HN 0.330 nan 8.190 nan 0.000 0.417 101 P HA 0.414 nan 4.420 nan 0.000 0.282 101 P C -1.029 176.231 177.300 -0.067 0.000 1.273 101 P CA 0.086 63.136 63.100 -0.082 0.000 0.809 101 P CB 0.269 31.922 31.700 -0.078 0.000 1.246 102 L N -0.998 120.118 121.223 -0.178 0.000 2.611 102 L HA 0.307 4.647 4.340 -0.000 0.000 0.260 102 L C 0.101 176.664 176.870 -0.512 0.000 0.924 102 L CA -0.676 53.937 54.840 -0.378 0.000 0.901 102 L CB 2.194 43.932 42.059 -0.536 0.000 1.369 102 L HN 0.137 nan 8.230 nan 0.000 0.415 103 R N 2.356 122.457 120.500 -0.665 0.000 4.518 103 R HA 0.237 4.577 4.340 -0.000 0.000 0.243 103 R C -0.742 175.350 176.300 -0.346 0.000 1.720 103 R CA -0.347 55.388 56.100 -0.608 0.000 1.526 103 R CB -0.575 29.221 30.300 -0.840 0.000 1.425 103 R HN 0.282 nan 8.270 nan 0.000 0.787 104 F N 0.515 120.361 119.950 -0.173 0.000 2.519 104 F HA -0.008 4.519 4.527 -0.000 0.000 0.381 104 F C 0.827 176.566 175.800 -0.101 0.000 1.076 104 F CA 0.552 58.488 58.000 -0.107 0.000 1.095 104 F CB 0.252 39.202 39.000 -0.083 0.000 1.046 104 F HN -0.151 nan 8.300 nan 0.000 0.559 105 V N 2.535 122.484 119.914 0.057 0.000 2.903 105 V HA 0.697 4.817 4.120 -0.000 0.000 0.289 105 V C -0.369 175.736 176.094 0.017 0.000 1.355 105 V CA -0.014 62.299 62.300 0.022 0.000 0.953 105 V CB 1.831 33.640 31.823 -0.024 0.000 1.102 105 V HN 0.875 nan 8.190 nan 0.000 0.435 106 G N 3.376 112.188 108.800 0.021 0.000 2.481 106 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.234 106 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.234 106 G C -0.170 174.741 174.900 0.018 0.000 2.038 106 G CA -0.172 44.938 45.100 0.017 0.000 0.899 106 G HN 1.049 nan 8.290 nan 0.000 0.543 107 T N 3.722 118.284 114.554 0.013 0.000 2.576 107 T HA 0.214 4.564 4.350 -0.000 0.000 0.251 107 T C -0.324 174.380 174.700 0.008 0.000 1.050 107 T CA 0.793 62.899 62.100 0.009 0.000 1.286 107 T CB 0.809 69.678 68.868 0.003 0.000 1.028 107 T HN 0.558 nan 8.240 nan 0.000 0.509 108 P HA 0.332 nan 4.420 nan 0.000 0.339 108 P C 0.588 177.891 177.300 0.004 0.000 1.376 108 P CA -0.404 62.701 63.100 0.009 0.000 0.797 108 P CB 0.483 32.190 31.700 0.011 0.000 1.872 109 A N -1.121 121.702 122.820 0.004 0.000 2.529 109 A HA 0.478 4.798 4.320 -0.000 0.000 0.243 109 A C 1.071 178.654 177.584 -0.001 0.000 1.781 109 A CA 0.654 52.691 52.037 0.002 0.000 0.877 109 A CB -1.624 17.378 19.000 0.002 0.000 1.601 109 A HN 0.893 nan 8.150 nan 0.000 0.674 110 G N -3.069 105.729 108.800 -0.003 0.000 2.726 110 G HA2 0.131 4.091 3.960 -0.000 0.000 0.261 110 G HA3 0.131 4.091 3.960 -0.000 0.000 0.261 110 G C 0.784 175.680 174.900 -0.007 0.000 1.352 110 G CA 0.617 45.713 45.100 -0.007 0.000 0.906 110 G HN 2.227 nan 8.290 nan 0.000 0.566 111 V N -1.563 118.344 119.914 -0.010 0.000 1.705 111 V HA -0.311 3.809 4.120 -0.000 0.000 0.053 111 V C 1.331 177.420 176.094 -0.007 0.000 0.495 111 V CA 3.730 66.024 62.300 -0.010 0.000 1.481 111 V CB -0.577 31.241 31.823 -0.009 0.000 1.731 111 V HN 1.775 nan 8.190 nan 0.000 0.795 112 R N -0.781 119.715 120.500 -0.006 0.000 2.868 112 R HA 0.662 5.002 4.340 -0.000 0.000 0.289 112 R C 0.321 176.618 176.300 -0.005 0.000 1.443 112 R CA 0.993 57.090 56.100 -0.004 0.000 1.651 112 R CB 0.699 30.998 30.300 -0.003 0.000 1.242 112 R HN 0.976 nan 8.270 nan 0.000 0.621 113 A N 0.142 122.959 122.820 -0.006 0.000 2.828 113 A HA 0.277 4.597 4.320 -0.000 0.000 0.211 113 A C 0.596 178.175 177.584 -0.008 0.000 2.598 113 A CA -0.198 51.835 52.037 -0.006 0.000 1.695 113 A CB -1.457 17.540 19.000 -0.005 0.000 0.229 113 A HN 1.258 nan 8.150 nan 0.000 0.547 114 G N -1.712 107.082 108.800 -0.009 0.000 2.343 114 G HA2 0.593 4.553 3.960 -0.000 0.000 0.465 114 G HA3 0.593 4.553 3.960 -0.000 0.000 0.465 114 G C 0.861 175.753 174.900 -0.015 0.000 1.282 114 G CA 1.245 46.338 45.100 -0.012 0.000 0.996 114 G HN 2.661 nan 8.290 nan 0.000 0.521 115 G N -1.742 107.047 108.800 -0.017 0.000 3.177 115 G HA2 0.307 4.267 3.960 -0.000 0.000 0.682 115 G HA3 0.307 4.267 3.960 -0.000 0.000 0.682 115 G C 0.164 175.048 174.900 -0.026 0.000 1.002 115 G CA 0.474 45.560 45.100 -0.022 0.000 0.910 115 G HN 1.876 nan 8.290 nan 0.000 0.538 116 V N 4.023 123.917 119.914 -0.033 0.000 3.513 116 V HA 0.752 4.872 4.120 -0.000 0.000 0.297 116 V C 1.497 177.558 176.094 -0.054 0.000 1.058 116 V CA -0.307 61.969 62.300 -0.040 0.000 1.003 116 V CB 1.397 33.194 31.823 -0.043 0.000 1.236 116 V HN 1.210 nan 8.190 nan 0.000 0.436 117 L N 0.242 121.425 121.223 -0.067 0.000 2.418 117 L HA 0.616 4.956 4.340 -0.000 0.000 0.265 117 L C -0.137 176.655 176.870 -0.130 0.000 1.143 117 L CA -0.420 54.364 54.840 -0.094 0.000 0.809 117 L CB 0.524 42.521 42.059 -0.105 0.000 1.124 117 L HN 0.653 nan 8.230 nan 0.000 0.456 118 Q N 2.318 122.026 119.800 -0.153 0.000 2.509 118 Q HA 0.169 4.509 4.340 -0.000 0.000 0.230 118 Q C -0.736 175.099 176.000 -0.275 0.000 1.089 118 Q CA -0.292 55.408 55.803 -0.171 0.000 0.901 118 Q CB 0.563 29.221 28.738 -0.133 0.000 1.208 118 Q HN 0.732 nan 8.270 nan 0.000 0.529 119 E N 3.957 123.953 120.200 -0.341 0.000 2.168 119 E HA 0.042 4.392 4.350 -0.000 0.000 0.254 119 E C -0.471 175.919 176.600 -0.349 0.000 1.228 119 E CA -0.078 55.985 56.400 -0.561 0.000 0.956 119 E CB 0.262 29.679 29.700 -0.472 0.000 1.031 119 E HN 0.380 nan 8.360 nan 0.000 0.441 120 I N 4.152 124.535 120.570 -0.313 0.000 2.297 120 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 120 I C 0.082 176.233 176.117 0.056 0.000 1.033 120 I CA -0.322 60.900 61.300 -0.129 0.000 1.253 120 I CB -0.826 37.102 38.000 -0.119 0.000 1.396 120 I HN 0.824 nan 8.210 nan 0.000 0.476 121 H N 4.563 123.625 119.070 -0.014 0.000 3.190 121 H HA -0.139 4.417 4.556 -0.000 0.000 0.360 121 H C 1.414 176.835 175.328 0.155 0.000 1.196 121 H CA 0.344 56.416 56.048 0.039 0.000 1.178 121 H CB 0.075 29.838 29.762 0.002 0.000 1.579 121 H HN 0.716 nan 8.280 nan 0.000 0.416 122 R N 1.307 121.956 120.500 0.248 0.000 2.341 122 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 122 R C -0.667 175.742 176.300 0.183 0.000 1.082 122 R CA 1.664 57.936 56.100 0.287 0.000 1.017 122 R CB 0.282 30.663 30.300 0.136 0.000 0.860 122 R HN 0.356 nan 8.270 nan 0.000 0.473 123 D N 0.518 120.974 120.400 0.094 0.000 2.934 123 D HA 0.367 5.007 4.640 -0.000 0.000 0.230 123 D C -1.013 174.997 176.300 -0.483 0.000 1.204 123 D CA -0.588 53.380 54.000 -0.054 0.000 0.873 123 D CB 2.309 43.214 40.800 0.175 0.000 1.645 123 D HN 0.305 nan 8.370 nan 0.000 0.502 124 I N -0.368 119.924 120.570 -0.463 0.000 2.608 124 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 124 I C -0.983 174.826 176.117 -0.513 0.000 1.049 124 I CA -1.029 59.844 61.300 -0.712 0.000 1.063 124 I CB 1.585 39.389 38.000 -0.327 0.000 1.248 124 I HN 0.343 nan 8.210 nan 0.000 0.424 125 L N 6.769 127.626 121.223 -0.610 0.000 2.483 125 L HA 0.491 4.831 4.340 -0.000 0.000 0.277 125 L C -0.600 176.260 176.870 -0.018 0.000 1.248 125 L CA 0.300 55.080 54.840 -0.100 0.000 0.825 125 L CB 0.896 42.982 42.059 0.045 0.000 1.096 125 L HN 0.741 nan 8.230 nan 0.000 0.512 126 V N -0.603 119.350 119.914 0.064 0.000 2.989 126 V HA 0.222 4.342 4.120 -0.000 0.000 0.259 126 V C -0.940 175.191 176.094 0.061 0.000 1.813 126 V CA -1.393 60.935 62.300 0.046 0.000 0.939 126 V CB 1.160 32.997 31.823 0.023 0.000 1.361 126 V HN 0.679 nan 8.190 nan 0.000 0.454 127 K N 0.563 120.991 120.400 0.047 0.000 2.154 127 K HA 0.912 5.232 4.320 -0.000 0.000 0.264 127 K C -0.740 175.879 176.600 0.031 0.000 1.008 127 K CA -0.279 56.035 56.287 0.045 0.000 0.937 127 K CB 1.701 34.224 32.500 0.038 0.000 1.002 127 K HN 0.927 nan 8.250 nan 0.000 0.469 128 V N 0.236 120.166 119.914 0.026 0.000 3.122 128 V HA 0.079 4.199 4.120 -0.000 0.000 0.269 128 V C -1.848 174.246 176.094 -0.000 0.000 1.924 128 V CA -0.786 61.519 62.300 0.010 0.000 0.951 128 V CB 1.937 33.762 31.823 0.004 0.000 1.337 128 V HN 0.804 nan 8.190 nan 0.000 0.450 129 S N 1.294 116.985 115.700 -0.015 0.000 2.501 129 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 129 S C -2.396 172.175 174.600 -0.048 0.000 1.096 129 S CA -1.404 56.779 58.200 -0.029 0.000 1.063 129 S CB 1.997 65.182 63.200 -0.024 0.000 1.042 129 S HN 0.640 nan 8.310 nan 0.000 0.494 130 P HA 0.051 nan 4.420 nan 0.000 0.280 130 P C 0.227 177.483 177.300 -0.074 0.000 1.359 130 P CA 0.826 63.870 63.100 -0.092 0.000 0.744 130 P CB 0.026 31.653 31.700 -0.121 0.000 1.236 131 R N -2.498 117.969 120.500 -0.056 0.000 2.650 131 R HA 0.155 4.495 4.340 -0.000 0.000 0.212 131 R C 0.286 176.566 176.300 -0.033 0.000 0.904 131 R CA -0.167 55.908 56.100 -0.042 0.000 1.021 131 R CB 0.196 30.473 30.300 -0.037 0.000 1.519 131 R HN 0.013 nan 8.270 nan 0.000 0.639 132 N N 2.140 120.820 118.700 -0.033 0.000 3.254 132 N HA 0.117 4.857 4.740 -0.000 0.000 0.308 132 N C -0.653 174.838 175.510 -0.032 0.000 1.281 132 N CA 0.504 53.538 53.050 -0.026 0.000 1.212 132 N CB 0.290 38.765 38.487 -0.020 0.000 1.478 132 N HN 0.237 nan 8.380 nan 0.000 0.548 133 I N 2.533 123.081 120.570 -0.037 0.000 2.257 133 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 133 I C -1.545 174.564 176.117 -0.014 0.000 1.137 133 I CA -1.477 59.786 61.300 -0.063 0.000 1.255 133 I CB 0.443 38.363 38.000 -0.133 0.000 1.485 133 I HN -0.134 nan 8.210 nan 0.000 0.534 134 P HA -0.010 nan 4.420 nan 0.000 0.235 134 P C 0.909 178.213 177.300 0.005 0.000 1.765 134 P CA 0.160 63.252 63.100 -0.014 0.000 1.034 134 P CB 0.209 31.904 31.700 -0.008 0.000 1.984 135 E N 1.244 121.488 120.200 0.072 0.000 2.639 135 E HA -0.288 4.062 4.350 -0.000 0.000 0.252 135 E C -0.021 176.682 176.600 0.172 0.000 1.088 135 E CA 1.975 58.488 56.400 0.189 0.000 1.348 135 E CB -0.233 29.472 29.700 0.009 0.000 1.203 135 E HN 0.481 nan 8.360 nan 0.000 0.460 136 F N -1.957 118.029 119.950 0.060 0.000 2.877 136 F HA 0.661 5.188 4.527 -0.000 0.000 0.319 136 F C -1.527 174.255 175.800 -0.030 0.000 1.174 136 F CA -1.504 56.498 58.000 0.003 0.000 0.903 136 F CB 0.969 39.963 39.000 -0.011 0.000 1.357 136 F HN -0.135 nan 8.300 nan 0.000 0.472 137 I N 1.905 122.784 120.570 0.515 0.000 2.571 137 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 137 I C -0.899 175.226 176.117 0.012 0.000 1.134 137 I CA -0.392 61.069 61.300 0.268 0.000 1.052 137 I CB 1.550 39.593 38.000 0.073 0.000 1.237 137 I HN 0.747 nan 8.210 nan 0.000 0.435 138 E N 4.753 124.972 120.200 0.033 0.000 2.494 138 E HA 0.172 4.522 4.350 -0.000 0.000 0.262 138 E C -0.855 175.620 176.600 -0.208 0.000 1.294 138 E CA -0.123 56.188 56.400 -0.148 0.000 1.062 138 E CB 0.267 29.952 29.700 -0.024 0.000 0.982 138 E HN 0.291 nan 8.360 nan 0.000 0.495 139 V N 1.233 121.024 119.914 -0.205 0.000 2.531 139 V HA 0.092 4.212 4.120 -0.000 0.000 0.301 139 V C -0.510 175.554 176.094 -0.050 0.000 1.034 139 V CA -0.773 61.422 62.300 -0.175 0.000 0.865 139 V CB 1.881 33.554 31.823 -0.250 0.000 0.995 139 V HN 0.548 nan 8.190 nan 0.000 0.424 140 D N 2.041 122.428 120.400 -0.021 0.000 2.387 140 D HA -0.061 4.579 4.640 -0.000 0.000 0.257 140 D C 0.905 177.221 176.300 0.026 0.000 1.198 140 D CA 0.454 54.457 54.000 0.006 0.000 0.945 140 D CB -0.187 40.621 40.800 0.012 0.000 0.907 140 D HN 0.335 nan 8.370 nan 0.000 0.518 141 V N 0.964 120.903 119.914 0.041 0.000 2.399 141 V HA 0.025 4.145 4.120 -0.000 0.000 0.245 141 V C 0.767 176.882 176.094 0.036 0.000 1.089 141 V CA 0.779 63.115 62.300 0.061 0.000 1.196 141 V CB -0.790 31.094 31.823 0.102 0.000 1.221 141 V HN 0.276 nan 8.190 nan 0.000 0.482 142 S N 4.280 119.998 115.700 0.029 0.000 3.830 142 S HA 0.386 4.856 4.470 -0.000 0.000 0.172 142 S C 1.255 175.866 174.600 0.018 0.000 0.966 142 S CA 0.326 58.538 58.200 0.020 0.000 1.124 142 S CB 0.103 63.313 63.200 0.017 0.000 1.697 142 S HN 1.107 nan 8.310 nan 0.000 0.872 143 G N 2.848 111.658 108.800 0.017 0.000 3.102 143 G HA2 0.476 4.436 3.960 -0.000 0.000 0.264 143 G HA3 0.476 4.436 3.960 -0.000 0.000 0.264 143 G C -0.505 174.405 174.900 0.017 0.000 0.788 143 G CA -0.063 45.046 45.100 0.015 0.000 2.029 143 G HN 0.278 nan 8.290 nan 0.000 0.608 144 L N 0.431 121.664 121.223 0.016 0.000 2.342 144 L HA 0.689 5.029 4.340 -0.000 0.000 0.271 144 L C -0.202 176.674 176.870 0.010 0.000 1.008 144 L CA -0.909 53.941 54.840 0.016 0.000 0.818 144 L CB 1.892 43.963 42.059 0.020 0.000 1.296 144 L HN 0.317 nan 8.230 nan 0.000 0.427 145 E N 0.339 120.544 120.200 0.008 0.000 2.378 145 E HA 0.407 4.757 4.350 -0.000 0.000 0.265 145 E C 0.907 177.507 176.600 -0.001 0.000 0.932 145 E CA -0.588 55.814 56.400 0.003 0.000 0.795 145 E CB 1.533 31.236 29.700 0.005 0.000 1.296 145 E HN 0.475 nan 8.360 nan 0.000 0.438 146 I N -0.352 120.216 120.570 -0.004 0.000 2.264 146 I HA -0.049 4.121 4.170 -0.000 0.000 0.248 146 I C 1.828 177.941 176.117 -0.007 0.000 1.111 146 I CA 1.683 62.978 61.300 -0.009 0.000 1.382 146 I CB -0.905 37.090 38.000 -0.009 0.000 1.060 146 I HN 0.592 nan 8.210 nan 0.000 0.418 147 G N 1.700 110.499 108.800 -0.001 0.000 2.888 147 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.231 147 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.231 147 G C 0.620 175.521 174.900 0.002 0.000 1.113 147 G CA 2.575 47.676 45.100 0.002 0.000 0.745 147 G HN 0.858 nan 8.290 nan 0.000 0.647 148 D N -4.260 116.141 120.400 0.002 0.000 3.596 148 D HA 0.352 4.992 4.640 -0.000 0.000 0.109 148 D C 0.385 176.678 176.300 -0.010 0.000 1.630 148 D CA 0.889 54.888 54.000 -0.002 0.000 1.039 148 D CB -0.138 40.673 40.800 0.019 0.000 2.780 148 D HN 1.117 nan 8.370 nan 0.000 0.307 149 S N -1.475 114.228 115.700 0.005 0.000 2.710 149 S HA 0.368 4.838 4.470 -0.000 0.000 0.283 149 S C -1.760 172.865 174.600 0.041 0.000 1.181 149 S CA -0.682 57.520 58.200 0.004 0.000 1.217 149 S CB -0.456 62.720 63.200 -0.039 0.000 1.247 149 S HN 1.133 nan 8.310 nan 0.000 0.432 150 L N 0.003 121.245 121.223 0.031 0.000 2.303 150 L HA 0.890 5.230 4.340 -0.000 0.000 0.266 150 L C -0.288 176.598 176.870 0.027 0.000 1.011 150 L CA -0.804 54.101 54.840 0.108 0.000 0.818 150 L CB 0.333 42.456 42.059 0.106 0.000 1.326 150 L HN 0.965 nan 8.230 nan 0.000 0.435 151 H N -0.102 118.991 119.070 0.038 0.000 3.424 151 H HA 0.768 5.324 4.556 -0.000 0.000 0.249 151 H C 0.403 175.760 175.328 0.049 0.000 1.664 151 H CA 0.256 56.327 56.048 0.039 0.000 1.629 151 H CB 0.467 30.244 29.762 0.026 0.000 1.444 151 H HN 0.926 nan 8.280 nan 0.000 0.927 152 A N -0.356 122.595 122.820 0.219 0.000 2.261 152 A HA 0.231 4.551 4.320 -0.000 0.000 0.275 152 A C 0.824 178.463 177.584 0.091 0.000 1.246 152 A CA 0.349 52.462 52.037 0.127 0.000 0.810 152 A CB -0.711 18.355 19.000 0.110 0.000 1.168 152 A HN 0.780 nan 8.150 nan 0.000 0.506 153 S N -0.382 115.353 115.700 0.058 0.000 3.256 153 S HA -0.166 4.304 4.470 -0.000 0.000 0.262 153 S C -0.185 174.436 174.600 0.035 0.000 0.668 153 S CA 1.230 59.452 58.200 0.037 0.000 1.336 153 S CB -1.381 61.837 63.200 0.029 0.000 0.792 153 S HN 0.559 nan 8.310 nan 0.000 0.383 154 D N 1.196 121.619 120.400 0.038 0.000 2.650 154 D HA 0.375 5.015 4.640 -0.000 0.000 0.265 154 D C -0.067 176.244 176.300 0.020 0.000 1.339 154 D CA -0.128 53.893 54.000 0.035 0.000 0.816 154 D CB 0.321 41.156 40.800 0.058 0.000 1.091 154 D HN 0.478 nan 8.370 nan 0.000 0.483 155 L N 0.233 121.461 121.223 0.008 0.000 2.301 155 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 155 L C 0.109 176.978 176.870 -0.001 0.000 1.016 155 L CA -0.954 53.883 54.840 -0.005 0.000 0.821 155 L CB 2.576 44.620 42.059 -0.026 0.000 1.346 155 L HN -0.286 nan 8.230 nan 0.000 0.429 156 K N 3.531 123.931 120.400 -0.001 0.000 2.121 156 K HA 0.201 4.521 4.320 -0.000 0.000 0.235 156 K C -0.816 175.785 176.600 0.003 0.000 1.200 156 K CA -0.229 56.060 56.287 0.003 0.000 1.115 156 K CB -0.211 32.292 32.500 0.004 0.000 1.474 156 K HN 0.524 nan 8.250 nan 0.000 0.295 157 L N 6.512 127.736 121.223 0.002 0.000 2.456 157 L HA 0.165 4.505 4.340 -0.000 0.000 0.277 157 L C -1.637 175.234 176.870 0.003 0.000 1.124 157 L CA -1.804 53.038 54.840 0.003 0.000 0.880 157 L CB 0.559 42.620 42.059 0.003 0.000 1.192 157 L HN 0.539 nan 8.230 nan 0.000 0.463 158 P HA 0.024 nan 4.420 nan 0.000 0.261 158 P C -2.536 174.763 177.300 -0.002 0.000 1.173 158 P CA -0.993 62.107 63.100 -0.001 0.000 0.760 158 P CB -0.223 31.474 31.700 -0.004 0.000 0.783 159 P HA 0.109 nan 4.420 nan 0.000 0.259 159 P C 0.923 178.221 177.300 -0.004 0.000 1.211 159 P CA 1.146 64.245 63.100 -0.002 0.000 0.810 159 P CB -0.310 31.389 31.700 -0.003 0.000 0.815 160 G N 1.489 110.287 108.800 -0.002 0.000 2.321 160 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.174 160 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.174 160 G C -0.402 174.496 174.900 -0.003 0.000 1.008 160 G CA -0.361 44.736 45.100 -0.004 0.000 0.739 160 G HN 0.466 nan 8.290 nan 0.000 0.502 161 V N 0.734 120.649 119.914 0.000 0.000 2.969 161 V HA 0.724 4.844 4.120 -0.000 0.000 0.304 161 V C -0.828 175.270 176.094 0.006 0.000 1.192 161 V CA -0.748 61.554 62.300 0.004 0.000 0.962 161 V CB 1.949 33.774 31.823 0.002 0.000 1.045 161 V HN 0.596 nan 8.190 nan 0.000 0.428 162 E N 3.858 124.064 120.200 0.010 0.000 2.331 162 E HA 0.473 4.823 4.350 -0.000 0.000 0.275 162 E C 0.077 176.686 176.600 0.015 0.000 0.895 162 E CA -1.177 55.230 56.400 0.012 0.000 0.753 162 E CB 2.468 32.176 29.700 0.013 0.000 1.216 162 E HN 0.753 nan 8.360 nan 0.000 0.434 163 L N -0.217 121.014 121.223 0.013 0.000 7.177 163 L HA 0.023 4.363 4.340 -0.000 0.000 0.277 163 L C 0.468 177.351 176.870 0.021 0.000 1.684 163 L CA 0.302 55.151 54.840 0.015 0.000 0.613 163 L CB -1.111 40.958 42.059 0.017 0.000 1.394 163 L HN 0.551 nan 8.230 nan 0.000 0.280 164 A N 0.559 123.393 122.820 0.024 0.000 2.981 164 A HA 0.505 4.825 4.320 -0.000 0.000 0.280 164 A C 0.758 178.365 177.584 0.038 0.000 1.797 164 A CA -0.064 51.993 52.037 0.034 0.000 1.456 164 A CB -0.041 18.984 19.000 0.042 0.000 1.057 164 A HN 0.464 nan 8.150 nan 0.000 0.602 165 V N 0.214 120.151 119.914 0.038 0.000 5.804 165 V HA 0.037 4.157 4.120 -0.000 0.000 0.088 165 V C 1.872 178.001 176.094 0.057 0.000 0.886 165 V CA 0.883 63.212 62.300 0.047 0.000 1.231 165 V CB -0.034 31.807 31.823 0.030 0.000 2.101 165 V HN 0.550 nan 8.190 nan 0.000 0.525 166 S N 1.667 117.401 115.700 0.058 0.000 2.294 166 S HA 0.172 4.642 4.470 -0.000 0.000 0.182 166 S C -1.861 172.766 174.600 0.043 0.000 1.053 166 S CA 0.684 58.919 58.200 0.057 0.000 1.161 166 S CB -1.167 62.074 63.200 0.067 0.000 0.890 166 S HN 0.679 nan 8.310 nan 0.000 0.448 167 P HA 0.643 nan 4.420 nan 0.000 0.295 167 P C -0.801 176.525 177.300 0.044 0.000 1.354 167 P CA 0.267 63.393 63.100 0.042 0.000 0.814 167 P CB 1.776 33.493 31.700 0.030 0.000 0.935 168 E N 0.159 120.402 120.200 0.072 0.000 1.237 168 E HA -0.034 4.316 4.350 -0.000 0.000 0.205 168 E C -0.064 176.639 176.600 0.171 0.000 0.979 168 E CA -0.018 56.434 56.400 0.086 0.000 0.945 168 E CB -0.698 29.031 29.700 0.050 0.000 4.739 168 E HN 0.618 nan 8.360 nan 0.000 0.646 169 E N 1.787 122.061 120.200 0.123 0.000 2.414 169 E HA 0.129 4.479 4.350 -0.000 0.000 0.263 169 E C -0.151 176.503 176.600 0.090 0.000 1.000 169 E CA 0.568 57.026 56.400 0.095 0.000 0.914 169 E CB 0.595 30.329 29.700 0.057 0.000 0.948 169 E HN 0.198 nan 8.360 nan 0.000 0.444 170 T N 2.183 116.723 114.554 -0.024 0.000 2.930 170 T HA 0.128 4.478 4.350 -0.000 0.000 0.306 170 T C 1.338 175.993 174.700 -0.074 0.000 1.045 170 T CA -0.200 61.776 62.100 -0.208 0.000 1.134 170 T CB 0.424 69.063 68.868 -0.381 0.000 0.961 170 T HN 0.559 nan 8.240 nan 0.000 0.545 171 I N -0.490 120.067 120.570 -0.021 0.000 3.526 171 I HA 0.659 4.829 4.170 -0.000 0.000 0.294 171 I C 0.724 176.867 176.117 0.042 0.000 1.229 171 I CA -0.525 60.837 61.300 0.102 0.000 1.408 171 I CB -0.084 38.050 38.000 0.224 0.000 1.127 171 I HN 0.868 nan 8.210 nan 0.000 0.439 172 A N 0.636 123.430 122.820 -0.044 0.000 2.522 172 A HA 0.868 5.188 4.320 -0.000 0.000 0.291 172 A C -1.343 176.177 177.584 -0.107 0.000 1.039 172 A CA -0.039 51.911 52.037 -0.146 0.000 0.643 172 A CB 0.549 19.417 19.000 -0.220 0.000 1.310 172 A HN 0.695 nan 8.150 nan 0.000 0.436 173 A N -1.073 121.676 122.820 -0.118 0.000 2.483 173 A HA 0.827 5.147 4.320 -0.000 0.000 0.306 173 A C -1.799 175.742 177.584 -0.071 0.000 1.137 173 A CA 0.031 52.020 52.037 -0.081 0.000 0.626 173 A CB 0.509 19.457 19.000 -0.087 0.000 1.352 173 A HN 1.997 nan 8.150 nan 0.000 0.508 174 V N 0.659 120.543 119.914 -0.050 0.000 2.623 174 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 174 V C -0.364 175.709 176.094 -0.036 0.000 1.054 174 V CA -0.281 61.994 62.300 -0.042 0.000 0.882 174 V CB 1.353 33.159 31.823 -0.028 0.000 1.002 174 V HN 1.531 nan 8.190 nan 0.000 0.424 175 V N 3.261 123.153 119.914 -0.037 0.000 2.881 175 V HA 0.797 4.917 4.120 -0.000 0.000 0.316 175 V C -2.615 173.464 176.094 -0.025 0.000 1.070 175 V CA -2.797 59.485 62.300 -0.031 0.000 0.976 175 V CB 1.697 33.499 31.823 -0.034 0.000 1.038 175 V HN 0.646 nan 8.190 nan 0.000 0.446 176 P HA 0.189 nan 4.420 nan 0.000 0.272 176 P C -2.279 175.010 177.300 -0.017 0.000 1.243 176 P CA -0.507 62.583 63.100 -0.016 0.000 0.803 176 P CB -0.148 31.544 31.700 -0.014 0.000 0.974 177 P HA 0.139 nan 4.420 nan 0.000 0.322 177 P C -0.731 176.560 177.300 -0.014 0.000 1.414 177 P CA 0.581 63.672 63.100 -0.015 0.000 0.876 177 P CB 0.654 32.347 31.700 -0.012 0.000 2.176 178 E N -1.135 119.058 120.200 -0.012 0.000 2.781 178 E HA 0.469 4.819 4.350 -0.000 0.000 0.352 178 E C -1.068 175.526 176.600 -0.009 0.000 1.075 178 E CA 0.058 56.451 56.400 -0.011 0.000 0.863 178 E CB -0.239 29.453 29.700 -0.012 0.000 1.410 178 E HN 0.592 nan 8.360 nan 0.000 0.393 179 D N 0.000 120.395 120.400 -0.008 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