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 3oh7_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 0.000 175.859 175.900 -0.068 0.000 1.272 3 Y CA 0.000 58.067 58.100 -0.056 0.000 1.940 3 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 4 R N 3.401 123.948 120.500 0.079 0.000 2.832 4 R HA 0.806 5.146 4.340 0.000 0.000 0.271 4 R C -1.545 174.756 176.300 0.001 0.000 0.996 4 R CA -1.228 54.874 56.100 0.004 0.000 0.977 4 R CB 2.990 33.272 30.300 -0.031 0.000 1.168 4 R HN 0.540 nan 8.270 nan 0.000 0.482 5 L N 1.955 123.148 121.223 -0.049 0.000 2.592 5 L HA 0.313 4.653 4.340 0.000 0.000 0.258 5 L C -0.869 175.939 176.870 -0.103 0.000 0.926 5 L CA -0.839 53.981 54.840 -0.032 0.000 0.885 5 L CB 2.453 44.523 42.059 0.017 0.000 1.380 5 L HN 0.514 nan 8.230 nan 0.000 0.415 6 K N 1.806 122.147 120.400 -0.097 0.000 2.274 6 K HA 0.429 4.749 4.320 0.000 0.000 0.255 6 K C 0.081 176.502 176.600 -0.299 0.000 1.005 6 K CA 0.994 57.121 56.287 -0.267 0.000 0.864 6 K CB 0.365 32.708 32.500 -0.261 0.000 1.013 6 K HN 0.670 nan 8.250 nan 0.000 0.519 7 A N 1.387 123.849 122.820 -0.595 0.000 3.134 7 A HA 0.184 4.504 4.320 0.000 0.000 0.237 7 A C -1.460 175.763 177.584 -0.602 0.000 1.233 7 A CA -0.760 51.025 52.037 -0.419 0.000 1.112 7 A CB -0.711 18.102 19.000 -0.312 0.000 1.365 7 A HN 0.504 nan 8.150 nan 0.000 0.796 8 Y N -0.346 119.609 120.300 -0.574 0.000 2.683 8 Y HA 0.221 4.771 4.550 0.000 0.000 0.340 8 Y C 0.795 176.284 175.900 -0.685 0.000 1.245 8 Y CA 0.708 58.392 58.100 -0.694 0.000 1.485 8 Y CB -0.004 38.046 38.460 -0.683 0.000 1.328 8 Y HN 0.490 nan 8.280 nan 0.000 0.603 9 Y N 1.836 122.065 120.300 -0.119 0.000 2.346 9 Y HA 0.235 4.785 4.550 0.000 0.000 0.330 9 Y C 0.817 176.796 175.900 0.131 0.000 1.178 9 Y CA -0.766 57.329 58.100 -0.009 0.000 1.331 9 Y CB 0.731 39.213 38.460 0.037 0.000 1.253 9 Y HN 0.412 nan 8.280 nan 0.000 0.529 10 R N 2.757 123.483 120.500 0.375 0.000 2.246 10 R HA 0.113 4.453 4.340 0.000 0.000 0.332 10 R C 0.046 176.487 176.300 0.235 0.000 0.974 10 R CA -0.427 55.906 56.100 0.388 0.000 0.837 10 R CB 0.881 31.423 30.300 0.403 0.000 1.145 10 R HN 0.803 nan 8.270 nan 0.000 0.467 11 E N 2.479 122.801 120.200 0.203 0.000 2.187 11 E HA -0.101 4.249 4.350 0.000 0.000 0.199 11 E C 0.666 177.324 176.600 0.096 0.000 1.004 11 E CA 1.395 57.871 56.400 0.126 0.000 0.813 11 E CB 0.053 29.817 29.700 0.107 0.000 0.736 11 E HN 0.925 nan 8.360 nan 0.000 0.468 12 G N 0.348 109.211 108.800 0.105 0.000 2.859 12 G HA2 -0.072 3.888 3.960 0.000 0.000 0.251 12 G HA3 -0.072 3.888 3.960 0.000 0.000 0.251 12 G C -0.943 173.990 174.900 0.055 0.000 0.978 12 G CA -0.395 44.751 45.100 0.078 0.000 1.270 12 G HN 0.081 nan 8.290 nan 0.000 0.601 13 E N 0.721 120.950 120.200 0.049 0.000 2.313 13 E HA 0.443 4.793 4.350 0.000 0.000 0.280 13 E C 0.024 176.628 176.600 0.006 0.000 0.898 13 E CA -1.065 55.349 56.400 0.023 0.000 0.803 13 E CB 1.210 30.921 29.700 0.019 0.000 1.286 13 E HN 0.506 nan 8.360 nan 0.000 0.401 14 K N 2.047 122.448 120.400 0.002 0.000 4.418 14 K HA -0.188 4.132 4.320 0.000 0.000 0.285 14 K C -2.204 174.387 176.600 -0.015 0.000 0.874 14 K CA -0.061 56.221 56.287 -0.010 0.000 0.844 14 K CB -0.792 31.696 32.500 -0.019 0.000 1.691 14 K HN 0.347 nan 8.250 nan 0.000 0.433 15 P HA -0.307 nan 4.420 nan 0.000 0.218 15 P C 1.463 178.755 177.300 -0.013 0.000 1.146 15 P CA 1.933 65.037 63.100 0.006 0.000 0.820 15 P CB 0.131 31.845 31.700 0.024 0.000 0.778 16 S N -0.195 115.495 115.700 -0.017 0.000 2.344 16 S HA -0.178 4.292 4.470 0.000 0.000 0.217 16 S C 2.167 176.746 174.600 -0.035 0.000 1.033 16 S CA 1.220 59.406 58.200 -0.023 0.000 1.017 16 S CB -1.664 61.524 63.200 -0.020 0.000 0.941 16 S HN 0.150 nan 8.310 nan 0.000 0.430 17 A N 2.277 125.074 122.820 -0.040 0.000 1.929 17 A HA -0.145 4.175 4.320 0.000 0.000 0.221 17 A C 2.268 179.805 177.584 -0.079 0.000 1.211 17 A CA 2.098 54.103 52.037 -0.053 0.000 0.657 17 A CB -1.281 17.687 19.000 -0.053 0.000 0.827 17 A HN 0.456 nan 8.150 nan 0.000 0.462 18 L N -0.205 120.958 121.223 -0.099 0.000 1.944 18 L HA -0.249 4.091 4.340 0.000 0.000 0.218 18 L C 2.792 179.597 176.870 -0.108 0.000 1.075 18 L CA 2.681 57.429 54.840 -0.153 0.000 0.767 18 L CB -0.830 41.127 42.059 -0.170 0.000 0.890 18 L HN 0.534 nan 8.230 nan 0.000 0.434 19 R N -0.751 119.709 120.500 -0.067 0.000 2.159 19 R HA -0.194 4.146 4.340 0.000 0.000 0.237 19 R C 2.188 178.463 176.300 -0.042 0.000 1.131 19 R CA 1.462 57.534 56.100 -0.046 0.000 0.982 19 R CB -0.732 29.548 30.300 -0.033 0.000 0.868 19 R HN 0.326 nan 8.270 nan 0.000 0.453 20 R N 1.305 121.778 120.500 -0.045 0.000 2.189 20 R HA 0.018 4.358 4.340 0.000 0.000 0.218 20 R C 1.717 177.991 176.300 -0.043 0.000 1.074 20 R CA 1.149 57.227 56.100 -0.038 0.000 0.991 20 R CB -0.022 30.256 30.300 -0.036 0.000 0.883 20 R HN 0.297 nan 8.270 nan 0.000 0.457 21 A N -0.536 122.247 122.820 -0.062 0.000 2.195 21 A HA 0.294 4.614 4.320 0.000 0.000 0.210 21 A C 1.418 178.971 177.584 -0.052 0.000 1.165 21 A CA 0.548 52.545 52.037 -0.067 0.000 0.806 21 A CB 0.110 19.047 19.000 -0.105 0.000 0.847 21 A HN 0.539 nan 8.150 nan 0.000 0.482 22 G N -1.020 107.756 108.800 -0.040 0.000 2.179 22 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 22 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 22 G C 0.179 175.077 174.900 -0.003 0.000 0.990 22 G CA 0.248 45.340 45.100 -0.013 0.000 0.646 22 G HN 0.349 nan 8.290 nan 0.000 0.517 23 K N -0.490 119.885 120.400 -0.042 0.000 2.148 23 K HA 0.821 5.141 4.320 0.000 0.000 0.239 23 K C -0.206 176.389 176.600 -0.007 0.000 1.018 23 K CA -1.127 55.148 56.287 -0.020 0.000 0.923 23 K CB 1.297 33.687 32.500 -0.182 0.000 1.117 23 K HN 0.604 nan 8.250 nan 0.000 0.477 24 L N 2.673 123.920 121.223 0.041 0.000 2.485 24 L HA 0.346 4.686 4.340 0.000 0.000 0.260 24 L C -2.645 174.221 176.870 -0.007 0.000 0.998 24 L CA -1.941 52.878 54.840 -0.034 0.000 0.883 24 L CB 1.442 43.414 42.059 -0.144 0.000 1.196 24 L HN 0.281 nan 8.230 nan 0.000 0.443 25 P HA 0.381 nan 4.420 nan 0.000 0.266 25 P C -0.104 177.115 177.300 -0.135 0.000 1.193 25 P CA 0.407 63.540 63.100 0.055 0.000 0.770 25 P CB 0.950 32.711 31.700 0.101 0.000 0.836 26 G N -0.068 108.637 108.800 -0.158 0.000 2.548 26 G HA2 0.515 4.475 3.960 0.000 0.000 0.301 26 G HA3 0.515 4.475 3.960 0.000 0.000 0.301 26 G C -1.981 172.833 174.900 -0.142 0.000 1.349 26 G CA -0.379 44.401 45.100 -0.533 0.000 0.792 26 G HN 0.532 nan 8.290 nan 0.000 0.481 27 V N 0.134 119.988 119.914 -0.100 0.000 3.147 27 V HA 0.825 4.945 4.120 0.000 0.000 0.306 27 V C -0.981 175.230 176.094 0.195 0.000 1.209 27 V CA -0.820 61.583 62.300 0.172 0.000 1.023 27 V CB 2.223 34.239 31.823 0.322 0.000 1.059 27 V HN 1.110 nan 8.190 nan 0.000 0.435 28 M N 5.117 124.866 119.600 0.249 0.000 2.263 28 M HA 0.836 5.316 4.480 0.000 0.000 0.295 28 M C -1.550 174.873 176.300 0.206 0.000 1.028 28 M CA -0.504 54.893 55.300 0.162 0.000 0.921 28 M CB 1.909 34.637 32.600 0.214 0.000 1.601 28 M HN 0.634 nan 8.290 nan 0.000 0.440 29 Y N 0.212 120.656 120.300 0.241 0.000 2.597 29 Y HA 0.846 5.396 4.550 0.000 0.000 0.340 29 Y C -1.529 174.574 175.900 0.338 0.000 1.097 29 Y CA -1.061 57.166 58.100 0.213 0.000 1.037 29 Y CB 1.225 39.765 38.460 0.132 0.000 1.305 29 Y HN 0.945 nan 8.280 nan 0.000 0.463 30 N N 0.603 119.592 118.700 0.482 0.000 3.243 30 N HA 0.203 4.943 4.740 0.000 0.000 0.280 30 N C -0.057 175.631 175.510 0.297 0.000 1.545 30 N CA -0.958 52.415 53.050 0.539 0.000 0.854 30 N CB 1.570 40.285 38.487 0.380 0.000 1.612 30 N HN 0.943 nan 8.380 nan 0.000 0.577 31 R N -0.495 120.092 120.500 0.146 0.000 2.341 31 R HA -0.036 4.304 4.340 0.000 0.000 0.213 31 R C 0.014 176.149 176.300 -0.275 0.000 1.082 31 R CA 1.303 57.330 56.100 -0.122 0.000 1.017 31 R CB -0.485 29.673 30.300 -0.237 0.000 0.860 31 R HN 0.541 nan 8.270 nan 0.000 0.473 32 H N -0.922 118.225 119.070 0.128 0.000 3.017 32 H HA 0.229 4.785 4.556 0.000 0.000 0.255 32 H C -0.158 175.223 175.328 0.089 0.000 0.990 32 H CA -0.040 56.061 56.048 0.089 0.000 1.205 32 H CB 0.824 30.628 29.762 0.070 0.000 1.460 32 H HN 0.167 nan 8.280 nan 0.000 0.478 33 L N 1.129 122.484 121.223 0.220 0.000 2.409 33 L HA 0.482 4.822 4.340 0.000 0.000 0.262 33 L C -1.333 175.657 176.870 0.199 0.000 0.992 33 L CA -0.579 54.369 54.840 0.180 0.000 0.817 33 L CB 2.666 44.829 42.059 0.173 0.000 1.350 33 L HN -0.088 nan 8.230 nan 0.000 0.411 34 N N 3.509 122.303 118.700 0.157 0.000 2.571 34 N HA 0.399 5.139 4.740 0.000 0.000 0.286 34 N C -1.761 173.831 175.510 0.137 0.000 1.138 34 N CA -0.465 52.697 53.050 0.187 0.000 0.859 34 N CB 1.579 40.151 38.487 0.142 0.000 1.414 34 N HN 0.618 nan 8.380 nan 0.000 0.529 35 R N 2.417 123.017 120.500 0.168 0.000 2.439 35 R HA 0.276 4.616 4.340 0.000 0.000 0.310 35 R C -0.149 176.259 176.300 0.180 0.000 0.955 35 R CA -0.628 55.546 56.100 0.123 0.000 0.853 35 R CB 1.944 32.313 30.300 0.114 0.000 1.171 35 R HN 0.512 nan 8.270 nan 0.000 0.449 36 K N 1.700 122.192 120.400 0.153 0.000 2.322 36 K HA 0.394 4.714 4.320 0.000 0.000 0.283 36 K C 0.181 176.916 176.600 0.225 0.000 1.042 36 K CA -0.467 55.932 56.287 0.187 0.000 0.958 36 K CB 0.789 33.385 32.500 0.159 0.000 0.984 36 K HN 0.262 nan 8.250 nan 0.000 0.473 37 V N 0.190 120.244 119.914 0.233 0.000 3.109 37 V HA 0.623 4.743 4.120 0.000 0.000 0.311 37 V C -1.420 174.847 176.094 0.289 0.000 1.389 37 V CA -1.268 61.174 62.300 0.237 0.000 1.034 37 V CB 0.811 32.750 31.823 0.194 0.000 1.105 37 V HN 0.960 nan 8.190 nan 0.000 0.477 38 Y N -0.729 119.673 120.300 0.170 0.000 2.457 38 Y HA 0.778 5.328 4.550 0.000 0.000 0.322 38 Y C -1.056 174.964 175.900 0.201 0.000 1.218 38 Y CA -0.834 57.345 58.100 0.131 0.000 1.116 38 Y CB 0.528 39.048 38.460 0.100 0.000 1.335 38 Y HN 0.979 nan 8.280 nan 0.000 0.452 39 V N -0.414 119.695 119.914 0.324 0.000 3.406 39 V HA 0.655 4.775 4.120 0.000 0.000 0.305 39 V C -0.675 175.651 176.094 0.386 0.000 1.136 39 V CA -0.454 62.051 62.300 0.341 0.000 1.011 39 V CB 1.937 33.986 31.823 0.376 0.000 1.221 39 V HN 0.937 nan 8.190 nan 0.000 0.454 40 D N 0.044 120.652 120.400 0.347 0.000 2.280 40 D HA 0.313 4.953 4.640 0.000 0.000 0.236 40 D C 0.992 177.433 176.300 0.236 0.000 1.082 40 D CA -0.210 53.946 54.000 0.260 0.000 0.834 40 D CB 1.616 42.556 40.800 0.234 0.000 1.100 40 D HN 0.689 nan 8.370 nan 0.000 0.486 41 L N 3.791 125.109 121.223 0.158 0.000 1.987 41 L HA -0.305 4.035 4.340 0.000 0.000 0.230 41 L C 2.543 179.534 176.870 0.200 0.000 1.089 41 L CA 1.915 56.846 54.840 0.150 0.000 0.802 41 L CB -0.517 41.587 42.059 0.076 0.000 0.905 41 L HN 0.433 nan 8.230 nan 0.000 0.441 42 V N -0.365 119.634 119.914 0.142 0.000 2.231 42 V HA -0.399 3.721 4.120 0.000 0.000 0.250 42 V C 2.288 178.473 176.094 0.153 0.000 1.058 42 V CA 2.592 64.967 62.300 0.125 0.000 1.022 42 V CB -0.412 31.465 31.823 0.091 0.000 0.640 42 V HN 0.608 nan 8.190 nan 0.000 0.445 43 E N -0.741 119.562 120.200 0.171 0.000 2.038 43 E HA -0.263 4.087 4.350 0.000 0.000 0.195 43 E C 2.035 178.761 176.600 0.210 0.000 1.000 43 E CA 1.862 58.366 56.400 0.173 0.000 0.803 43 E CB -0.436 29.374 29.700 0.183 0.000 0.750 43 E HN 0.772 nan 8.360 nan 0.000 0.448 44 F N 2.031 122.067 119.950 0.143 0.000 2.154 44 F HA -0.273 4.254 4.527 0.000 0.000 0.301 44 F C 1.867 177.778 175.800 0.186 0.000 1.087 44 F CA 2.131 60.241 58.000 0.182 0.000 1.274 44 F CB -0.125 38.988 39.000 0.187 0.000 1.009 44 F HN -0.035 nan 8.300 nan 0.000 0.485 45 D N -0.214 120.336 120.400 0.249 0.000 2.078 45 D HA -0.189 4.451 4.640 0.000 0.000 0.193 45 D C 2.186 178.516 176.300 0.049 0.000 0.990 45 D CA 1.774 55.856 54.000 0.137 0.000 0.827 45 D CB -0.077 40.818 40.800 0.158 0.000 0.975 45 D HN 0.224 nan 8.370 nan 0.000 0.451 46 K N -0.047 120.395 120.400 0.069 0.000 2.032 46 K HA -0.217 4.103 4.320 0.000 0.000 0.218 46 K C 2.143 178.763 176.600 0.033 0.000 1.054 46 K CA 1.658 57.980 56.287 0.059 0.000 0.941 46 K CB -0.560 31.982 32.500 0.069 0.000 0.720 46 K HN 0.080 nan 8.250 nan 0.000 0.449 47 V N 1.225 121.138 119.914 -0.002 0.000 2.217 47 V HA -0.301 3.819 4.120 0.000 0.000 0.248 47 V C 2.051 178.047 176.094 -0.163 0.000 1.050 47 V CA 2.223 64.485 62.300 -0.064 0.000 1.007 47 V CB -0.685 31.064 31.823 -0.123 0.000 0.639 47 V HN 0.238 nan 8.190 nan 0.000 0.452 48 F N 1.216 120.892 119.950 -0.457 0.000 2.087 48 F HA -0.243 4.284 4.527 0.000 0.000 0.299 48 F C 2.658 178.329 175.800 -0.214 0.000 1.100 48 F CA 1.881 59.609 58.000 -0.453 0.000 1.226 48 F CB -0.451 38.105 39.000 -0.739 0.000 0.983 48 F HN 0.008 nan 8.300 nan 0.000 0.479 49 R N 0.233 120.850 120.500 0.196 0.000 2.136 49 R HA -0.256 4.084 4.340 0.000 0.000 0.242 49 R C 2.131 178.485 176.300 0.090 0.000 1.131 49 R CA 2.478 58.679 56.100 0.168 0.000 0.937 49 R CB -1.224 29.135 30.300 0.100 0.000 0.863 49 R HN 0.494 nan 8.270 nan 0.000 0.435 50 Q N -0.491 119.322 119.800 0.022 0.000 2.008 50 Q HA 0.039 4.379 4.340 0.000 0.000 0.196 50 Q C 2.311 178.246 176.000 -0.109 0.000 0.973 50 Q CA 1.055 56.869 55.803 0.018 0.000 0.826 50 Q CB -0.256 28.541 28.738 0.097 0.000 0.894 50 Q HN 0.358 nan 8.270 nan 0.000 0.439 51 A N 1.071 123.620 122.820 -0.451 0.000 1.852 51 A HA -0.246 4.074 4.320 0.000 0.000 0.217 51 A C 1.282 178.618 177.584 -0.413 0.000 1.215 51 A CA 1.662 53.236 52.037 -0.773 0.000 0.641 51 A CB -0.951 17.479 19.000 -0.950 0.000 0.838 51 A HN 0.426 nan 8.150 nan 0.000 0.450 52 S N -1.864 113.428 115.700 -0.680 0.000 3.514 52 S HA -0.229 4.241 4.470 0.000 0.000 0.634 52 S C 0.074 174.103 174.600 -0.953 0.000 2.489 52 S CA 0.888 58.526 58.200 -0.935 0.000 2.771 52 S CB -1.799 61.297 63.200 -0.173 0.000 0.328 52 S HN 1.701 nan 8.310 nan 0.000 1.714 53 I N 0.419 120.556 120.570 -0.722 0.000 2.523 53 I HA 0.575 4.745 4.170 0.000 0.000 0.281 53 I C 0.363 176.025 176.117 -0.758 0.000 1.126 53 I CA -0.572 60.407 61.300 -0.535 0.000 1.187 53 I CB -0.006 37.803 38.000 -0.319 0.000 1.478 53 I HN 0.621 nan 8.210 nan 0.000 0.522 54 H N 1.952 120.823 119.070 -0.331 0.000 3.935 54 H HA 0.283 4.839 4.556 0.000 0.000 0.264 54 H C -0.327 174.672 175.328 -0.548 0.000 1.148 54 H CA -0.124 55.659 56.048 -0.442 0.000 1.177 54 H CB 0.916 30.287 29.762 -0.652 0.000 1.511 54 H HN 0.566 nan 8.280 nan 0.000 0.745 55 H N 0.748 119.823 119.070 0.009 0.000 2.679 55 H HA 0.272 4.828 4.556 0.000 0.000 0.360 55 H C 0.028 175.340 175.328 -0.027 0.000 1.105 55 H CA -0.693 55.367 56.048 0.020 0.000 1.196 55 H CB 2.443 32.219 29.762 0.025 0.000 1.636 55 H HN -0.173 nan 8.280 nan 0.000 0.531 56 V N 4.047 124.056 119.914 0.158 0.000 2.694 56 V HA -0.064 4.056 4.120 0.000 0.000 0.306 56 V C 0.800 176.938 176.094 0.073 0.000 1.054 56 V CA 0.262 62.607 62.300 0.075 0.000 1.161 56 V CB -0.051 31.805 31.823 0.056 0.000 0.916 56 V HN 0.457 nan 8.190 nan 0.000 0.490 57 I N 4.846 125.416 120.570 0.000 0.000 2.412 57 I HA 0.382 4.552 4.170 0.000 0.000 0.296 57 I C -0.095 175.971 176.117 -0.085 0.000 0.987 57 I CA -0.529 60.749 61.300 -0.036 0.000 1.180 57 I CB 1.652 39.588 38.000 -0.106 0.000 1.340 57 I HN 0.258 nan 8.210 nan 0.000 0.455 58 V N 7.003 126.873 119.914 -0.072 0.000 2.350 58 V HA 0.323 4.443 4.120 0.000 0.000 0.276 58 V C 0.289 176.288 176.094 -0.158 0.000 1.028 58 V CA -0.576 61.662 62.300 -0.104 0.000 0.860 58 V CB 1.516 33.298 31.823 -0.068 0.000 0.990 58 V HN 0.436 nan 8.190 nan 0.000 0.453 59 L N 5.135 126.232 121.223 -0.210 0.000 2.328 59 L HA 0.344 4.685 4.340 0.000 0.000 0.280 59 L C 0.668 177.402 176.870 -0.227 0.000 1.111 59 L CA -0.067 54.611 54.840 -0.270 0.000 0.909 59 L CB 0.269 42.117 42.059 -0.351 0.000 1.277 59 L HN 0.667 nan 8.230 nan 0.000 0.433 60 E N 4.364 124.436 120.200 -0.214 0.000 2.081 60 E HA 0.153 4.503 4.350 0.000 0.000 0.270 60 E C -0.411 175.998 176.600 -0.317 0.000 1.180 60 E CA -0.068 56.202 56.400 -0.217 0.000 0.926 60 E CB 0.649 30.244 29.700 -0.175 0.000 1.035 60 E HN 0.489 nan 8.360 nan 0.000 0.418 61 L N 4.478 125.513 121.223 -0.313 0.000 2.439 61 L HA 0.179 4.520 4.340 0.000 0.000 0.259 61 L C -1.362 175.272 176.870 -0.393 0.000 1.129 61 L CA -1.917 52.654 54.840 -0.450 0.000 0.803 61 L CB 0.605 42.404 42.059 -0.434 0.000 1.161 61 L HN 0.295 nan 8.230 nan 0.000 0.462 62 P HA -0.091 nan 4.420 nan 0.000 0.225 62 P C -0.430 176.794 177.300 -0.126 0.000 1.148 62 P CA 1.035 63.982 63.100 -0.255 0.000 0.779 62 P CB 0.134 31.708 31.700 -0.209 0.000 0.780 63 D N -1.247 119.082 120.400 -0.119 0.000 2.973 63 D HA 0.313 4.953 4.640 0.000 0.000 0.263 63 D C 1.564 177.847 176.300 -0.028 0.000 1.266 63 D CA 0.232 54.227 54.000 -0.008 0.000 0.975 63 D CB -0.569 40.294 40.800 0.106 0.000 1.032 63 D HN -0.015 nan 8.370 nan 0.000 0.510 64 G N 1.101 109.870 108.800 -0.052 0.000 4.728 64 G HA2 -0.424 3.536 3.960 0.000 0.000 0.233 64 G HA3 -0.424 3.536 3.960 0.000 0.000 0.233 64 G C 0.362 175.220 174.900 -0.069 0.000 1.486 64 G CA 0.195 45.264 45.100 -0.052 0.000 1.349 64 G HN 0.478 nan 8.290 nan 0.000 0.779 65 Q N 0.716 120.485 119.800 -0.051 0.000 3.179 65 Q HA -0.039 4.301 4.340 0.000 0.000 0.167 65 Q C 0.221 176.167 176.000 -0.088 0.000 1.666 65 Q CA 1.555 57.325 55.803 -0.056 0.000 0.398 65 Q CB -0.809 27.903 28.738 -0.043 0.000 0.820 65 Q HN 1.525 nan 8.270 nan 0.000 0.402 66 S N 2.198 117.853 115.700 -0.074 0.000 2.756 66 S HA 0.686 5.156 4.470 0.000 0.000 0.303 66 S C -0.600 173.953 174.600 -0.079 0.000 1.135 66 S CA -1.006 57.140 58.200 -0.089 0.000 1.066 66 S CB 1.063 64.216 63.200 -0.079 0.000 1.008 66 S HN 0.330 nan 8.310 nan 0.000 0.482 67 L N 3.821 124.987 121.223 -0.095 0.000 2.334 67 L HA 0.648 4.988 4.340 0.000 0.000 0.276 67 L C -2.410 174.398 176.870 -0.103 0.000 1.014 67 L CA -2.033 52.757 54.840 -0.084 0.000 0.815 67 L CB 1.465 43.485 42.059 -0.066 0.000 1.268 67 L HN 0.421 nan 8.230 nan 0.000 0.428 68 P HA 0.236 nan 4.420 nan 0.000 0.284 68 P C -0.972 176.258 177.300 -0.116 0.000 1.343 68 P CA -0.280 62.764 63.100 -0.093 0.000 0.826 68 P CB 0.581 32.232 31.700 -0.082 0.000 0.956 69 T N 1.624 116.112 114.554 -0.110 0.000 2.916 69 T HA 0.722 5.072 4.350 0.000 0.000 0.292 69 T C -0.275 174.418 174.700 -0.011 0.000 1.064 69 T CA -0.921 61.128 62.100 -0.084 0.000 1.011 69 T CB 1.391 70.212 68.868 -0.079 0.000 1.152 69 T HN 0.117 nan 8.240 nan 0.000 0.510 70 L N 0.950 122.215 121.223 0.070 0.000 2.323 70 L HA 0.652 4.992 4.340 0.000 0.000 0.265 70 L C -0.573 176.468 176.870 0.285 0.000 1.012 70 L CA -1.617 53.306 54.840 0.138 0.000 0.820 70 L CB 2.398 44.525 42.059 0.113 0.000 1.334 70 L HN 0.538 nan 8.230 nan 0.000 0.427 71 V N 1.867 121.926 119.914 0.242 0.000 2.389 71 V HA 0.261 4.381 4.120 0.000 0.000 0.264 71 V C 1.013 177.204 176.094 0.161 0.000 1.049 71 V CA -0.551 61.890 62.300 0.235 0.000 0.932 71 V CB 0.807 32.800 31.823 0.282 0.000 1.011 71 V HN 0.706 nan 8.190 nan 0.000 0.475 72 R N 2.800 123.385 120.500 0.142 0.000 2.075 72 R HA 0.064 4.404 4.340 0.000 0.000 0.226 72 R C 0.747 177.119 176.300 0.119 0.000 1.114 72 R CA 0.966 57.147 56.100 0.136 0.000 0.972 72 R CB 0.187 30.550 30.300 0.105 0.000 0.869 72 R HN 0.980 nan 8.270 nan 0.000 0.437 73 Q N -1.524 118.339 119.800 0.105 0.000 2.522 73 Q HA 0.425 4.765 4.340 0.000 0.000 0.285 73 Q C -1.724 174.320 176.000 0.074 0.000 0.982 73 Q CA -0.774 55.084 55.803 0.093 0.000 0.805 73 Q CB 2.068 30.856 28.738 0.083 0.000 1.457 73 Q HN -0.158 nan 8.270 nan 0.000 0.394 74 V N 2.478 122.426 119.914 0.057 0.000 2.567 74 V HA 0.330 4.450 4.120 0.000 0.000 0.298 74 V C -1.213 174.875 176.094 -0.010 0.000 1.047 74 V CA -0.879 61.422 62.300 0.002 0.000 0.880 74 V CB 1.814 33.614 31.823 -0.040 0.000 1.009 74 V HN 0.759 nan 8.190 nan 0.000 0.429 75 N N 4.599 123.304 118.700 0.008 0.000 2.520 75 N HA 0.513 5.253 4.740 0.000 0.000 0.273 75 N C -0.474 175.019 175.510 -0.030 0.000 1.155 75 N CA -0.068 52.980 53.050 -0.002 0.000 0.967 75 N CB 0.979 39.474 38.487 0.013 0.000 1.092 75 N HN 0.548 nan 8.380 nan 0.000 0.457 76 L N 0.395 121.599 121.223 -0.032 0.000 2.358 76 L HA 0.327 4.667 4.340 0.000 0.000 0.268 76 L C 0.656 177.508 176.870 -0.031 0.000 1.032 76 L CA -0.616 54.201 54.840 -0.039 0.000 0.805 76 L CB 0.976 43.012 42.059 -0.038 0.000 1.253 76 L HN 0.449 nan 8.230 nan 0.000 0.452 77 D N 0.167 120.549 120.400 -0.030 0.000 2.587 77 D HA 0.068 4.708 4.640 0.000 0.000 0.233 77 D C 0.685 176.971 176.300 -0.022 0.000 1.213 77 D CA -0.013 53.972 54.000 -0.025 0.000 0.827 77 D CB 0.222 41.008 40.800 -0.024 0.000 1.006 77 D HN 0.382 nan 8.370 nan 0.000 0.490 78 K N 0.094 120.481 120.400 -0.022 0.000 10.248 78 K HA -0.267 4.053 4.320 0.000 0.000 0.479 78 K C 0.195 176.785 176.600 -0.017 0.000 0.461 78 K CA 1.793 58.069 56.287 -0.019 0.000 1.712 78 K CB -1.564 30.925 32.500 -0.019 0.000 0.800 78 K HN 0.448 nan 8.250 nan 0.000 1.182 79 R N 4.340 124.831 120.500 -0.016 0.000 2.402 79 R HA 0.184 4.524 4.340 0.000 0.000 0.331 79 R C -0.093 176.199 176.300 -0.013 0.000 1.040 79 R CA 0.020 56.112 56.100 -0.013 0.000 0.980 79 R CB -0.036 30.256 30.300 -0.013 0.000 0.967 79 R HN 0.300 nan 8.270 nan 0.000 0.440 80 R N 1.800 122.292 120.500 -0.012 0.000 1.238 80 R HA -0.186 4.154 4.340 0.000 0.000 0.414 80 R C -0.621 175.670 176.300 -0.015 0.000 1.344 80 R CA 0.723 56.816 56.100 -0.012 0.000 1.242 80 R CB -0.702 29.593 30.300 -0.010 0.000 3.546 80 R HN 0.929 nan 8.270 nan 0.000 0.491 81 R N 2.320 122.811 120.500 -0.015 0.000 3.268 81 R HA 0.302 4.642 4.340 0.000 0.000 0.217 81 R C 0.498 176.783 176.300 -0.025 0.000 1.568 81 R CA -0.277 55.810 56.100 -0.021 0.000 1.322 81 R CB 0.466 30.754 30.300 -0.020 0.000 1.280 81 R HN 0.327 nan 8.270 nan 0.000 0.667 82 R N 2.492 122.976 120.500 -0.026 0.000 2.460 82 R HA 0.372 4.712 4.340 0.000 0.000 0.303 82 R C -2.310 173.962 176.300 -0.046 0.000 0.968 82 R CA -2.412 53.670 56.100 -0.029 0.000 0.889 82 R CB 1.313 31.601 30.300 -0.020 0.000 1.123 82 R HN 0.249 nan 8.270 nan 0.000 0.455 83 P HA -0.051 nan 4.420 nan 0.000 0.265 83 P C -0.470 176.779 177.300 -0.085 0.000 1.193 83 P CA 0.233 63.273 63.100 -0.101 0.000 0.765 83 P CB 0.949 32.557 31.700 -0.153 0.000 0.823 84 E N 0.940 121.101 120.200 -0.065 0.000 2.110 84 E HA -0.001 4.349 4.350 0.000 0.000 0.193 84 E C 0.365 176.974 176.600 0.016 0.000 0.950 84 E CA 1.112 57.498 56.400 -0.023 0.000 0.840 84 E CB 0.273 29.969 29.700 -0.006 0.000 0.809 84 E HN 0.611 nan 8.360 nan 0.000 0.465 85 H N -0.550 118.438 119.070 -0.137 0.000 3.086 85 H HA 0.297 4.853 4.556 0.000 0.000 0.353 85 H C -1.523 173.690 175.328 -0.191 0.000 1.134 85 H CA -0.458 55.506 56.048 -0.140 0.000 1.248 85 H CB 1.151 30.867 29.762 -0.077 0.000 1.878 85 H HN -0.208 nan 8.280 nan 0.000 0.527 86 V N 3.165 122.654 119.914 -0.707 0.000 2.555 86 V HA 0.366 4.486 4.120 0.000 0.000 0.302 86 V C -0.548 175.142 176.094 -0.674 0.000 1.038 86 V CA -0.894 61.023 62.300 -0.639 0.000 0.887 86 V CB 1.605 32.885 31.823 -0.904 0.000 0.991 86 V HN 0.759 nan 8.190 nan 0.000 0.434 87 D N 2.658 122.829 120.400 -0.381 0.000 2.278 87 D HA 0.633 5.273 4.640 0.000 0.000 0.245 87 D C -1.090 175.010 176.300 -0.334 0.000 1.052 87 D CA -0.334 53.530 54.000 -0.227 0.000 0.834 87 D CB 1.483 42.389 40.800 0.176 0.000 1.194 87 D HN 0.386 nan 8.370 nan 0.000 0.481 88 F N 1.639 121.525 119.950 -0.107 0.000 2.411 88 F HA 0.317 4.844 4.527 0.000 0.000 0.352 88 F C -0.319 175.360 175.800 -0.202 0.000 1.123 88 F CA -1.296 56.657 58.000 -0.078 0.000 1.044 88 F CB 1.192 40.180 39.000 -0.019 0.000 1.135 88 F HN 0.312 nan 8.300 nan 0.000 0.461 89 F N 4.989 124.897 119.950 -0.070 0.000 2.391 89 F HA 0.496 5.023 4.527 0.000 0.000 0.359 89 F C -0.518 175.258 175.800 -0.040 0.000 1.122 89 F CA -1.085 56.816 58.000 -0.166 0.000 1.120 89 F CB 0.750 39.711 39.000 -0.066 0.000 1.142 89 F HN 0.023 nan 8.300 nan 0.000 0.483 90 V N 7.936 127.839 119.914 -0.019 0.000 2.397 90 V HA 0.046 4.166 4.120 0.000 0.000 0.262 90 V C 0.562 176.368 176.094 -0.479 0.000 1.047 90 V CA -0.296 61.896 62.300 -0.180 0.000 1.003 90 V CB 0.279 32.099 31.823 -0.004 0.000 1.037 90 V HN 0.643 nan 8.190 nan 0.000 0.480 91 L N 4.148 125.097 121.223 -0.458 0.000 2.472 91 L HA 0.311 4.651 4.340 0.000 0.000 0.260 91 L C 0.975 177.719 176.870 -0.210 0.000 1.209 91 L CA 0.264 54.848 54.840 -0.426 0.000 0.817 91 L CB 0.617 42.513 42.059 -0.272 0.000 1.106 91 L HN 0.709 nan 8.230 nan 0.000 0.479 92 S N -0.790 114.823 115.700 -0.145 0.000 4.359 92 S HA 0.223 4.693 4.470 0.000 0.000 0.202 92 S C 0.190 174.762 174.600 -0.047 0.000 1.078 92 S CA -0.264 57.902 58.200 -0.057 0.000 1.776 92 S CB 0.545 63.750 63.200 0.007 0.000 0.891 92 S HN 0.820 nan 8.310 nan 0.000 0.780 93 D N -0.069 120.318 120.400 -0.021 0.000 2.486 93 D HA 0.125 4.765 4.640 0.000 0.000 0.243 93 D C -0.542 175.756 176.300 -0.004 0.000 1.146 93 D CA -0.046 53.944 54.000 -0.017 0.000 0.821 93 D CB 0.096 40.888 40.800 -0.013 0.000 1.201 93 D HN 0.177 nan 8.370 nan 0.000 0.525 94 E N 3.277 123.482 120.200 0.009 0.000 2.442 94 E HA 0.101 4.451 4.350 0.000 0.000 0.262 94 E C -1.829 174.779 176.600 0.013 0.000 1.004 94 E CA -1.062 55.352 56.400 0.023 0.000 0.928 94 E CB 0.591 30.321 29.700 0.050 0.000 0.937 94 E HN 0.196 nan 8.360 nan 0.000 0.446 95 P HA 0.111 nan 4.420 nan 0.000 0.280 95 P C -0.338 176.983 177.300 0.036 0.000 1.278 95 P CA -0.204 62.906 63.100 0.016 0.000 0.787 95 P CB 0.751 32.459 31.700 0.013 0.000 1.163 96 V N -1.472 118.466 119.914 0.039 0.000 2.963 96 V HA 0.127 4.247 4.120 0.000 0.000 0.272 96 V C -1.208 174.919 176.094 0.056 0.000 1.559 96 V CA -0.671 61.678 62.300 0.081 0.000 0.959 96 V CB 1.755 33.652 31.823 0.124 0.000 1.202 96 V HN 0.454 nan 8.190 nan 0.000 0.447 97 E N 5.689 125.919 120.200 0.050 0.000 2.415 97 E HA 0.588 4.938 4.350 0.000 0.000 0.263 97 E C -0.096 176.497 176.600 -0.011 0.000 0.995 97 E CA 0.719 57.109 56.400 -0.017 0.000 0.915 97 E CB 0.787 30.462 29.700 -0.042 0.000 0.951 97 E HN 0.724 nan 8.360 nan 0.000 0.449 98 M N 0.432 119.981 119.600 -0.085 0.000 2.562 98 M HA 0.405 4.885 4.480 0.000 0.000 0.281 98 M C -1.661 174.576 176.300 -0.106 0.000 1.195 98 M CA -0.955 54.317 55.300 -0.047 0.000 0.888 98 M CB 1.202 33.832 32.600 0.049 0.000 1.731 98 M HN 0.182 nan 8.290 nan 0.000 0.493 99 Y N 0.664 120.996 120.300 0.053 0.000 2.304 99 Y HA 0.670 5.220 4.550 0.000 0.000 0.328 99 Y C -0.253 175.755 175.900 0.179 0.000 1.123 99 Y CA -0.442 57.720 58.100 0.104 0.000 1.218 99 Y CB 1.594 40.120 38.460 0.110 0.000 1.207 99 Y HN 0.505 nan 8.280 nan 0.000 0.495 100 V N 5.792 125.893 119.914 0.312 0.000 2.531 100 V HA 0.341 4.461 4.120 0.000 0.000 0.301 100 V C -2.176 174.016 176.094 0.163 0.000 1.034 100 V CA -2.463 59.968 62.300 0.218 0.000 0.865 100 V CB 1.911 33.794 31.823 0.101 0.000 0.995 100 V HN 0.588 nan 8.190 nan 0.000 0.424 101 P HA 0.153 nan 4.420 nan 0.000 0.273 101 P C -1.005 176.334 177.300 0.065 0.000 1.248 101 P CA 0.211 63.264 63.100 -0.079 0.000 0.817 101 P CB 0.448 32.079 31.700 -0.114 0.000 0.995 102 L N -0.889 120.372 121.223 0.064 0.000 2.466 102 L HA 0.525 4.865 4.340 0.000 0.000 0.258 102 L C 0.059 176.912 176.870 -0.030 0.000 0.973 102 L CA -0.813 54.017 54.840 -0.016 0.000 0.826 102 L CB 2.394 44.344 42.059 -0.181 0.000 1.372 102 L HN 0.204 nan 8.230 nan 0.000 0.409 103 R N 1.445 121.879 120.500 -0.110 0.000 2.445 103 R HA 0.539 4.879 4.340 0.000 0.000 0.308 103 R C -1.424 174.769 176.300 -0.178 0.000 0.961 103 R CA -0.505 55.530 56.100 -0.108 0.000 0.862 103 R CB 1.799 31.940 30.300 -0.265 0.000 1.144 103 R HN 0.377 nan 8.270 nan 0.000 0.447 104 F N 2.465 122.412 119.950 -0.005 0.000 2.300 104 F HA 0.181 4.708 4.527 0.000 0.000 0.364 104 F C 0.417 176.222 175.800 0.008 0.000 1.090 104 F CA -0.747 57.263 58.000 0.017 0.000 1.200 104 F CB 1.250 40.261 39.000 0.018 0.000 1.493 104 F HN 0.141 nan 8.300 nan 0.000 0.518 105 V N 3.644 123.617 119.914 0.099 0.000 2.555 105 V HA 0.793 4.913 4.120 0.000 0.000 0.286 105 V C 0.247 176.390 176.094 0.081 0.000 1.044 105 V CA 0.529 62.873 62.300 0.073 0.000 1.026 105 V CB 0.535 32.387 31.823 0.048 0.000 0.981 105 V HN 0.868 nan 8.190 nan 0.000 0.480 106 G N 3.883 112.724 108.800 0.069 0.000 2.379 106 G HA2 0.057 4.017 3.960 0.000 0.000 0.609 106 G HA3 0.057 4.017 3.960 0.000 0.000 0.609 106 G C -0.529 174.403 174.900 0.053 0.000 1.484 106 G CA -0.313 44.823 45.100 0.059 0.000 0.921 106 G HN 0.850 nan 8.290 nan 0.000 0.658 107 T N 3.693 118.270 114.554 0.039 0.000 3.400 107 T HA 0.490 4.840 4.350 0.000 0.000 0.362 107 T C -1.962 172.756 174.700 0.030 0.000 1.823 107 T CA -0.818 61.300 62.100 0.030 0.000 1.374 107 T CB 0.896 69.777 68.868 0.021 0.000 1.130 107 T HN 0.557 nan 8.240 nan 0.000 0.744 108 P HA 0.195 nan 4.420 nan 0.000 0.264 108 P C 0.199 177.514 177.300 0.024 0.000 1.193 108 P CA -0.256 62.865 63.100 0.035 0.000 0.763 108 P CB 0.418 32.144 31.700 0.044 0.000 0.810 109 A N 2.912 125.745 122.820 0.022 0.000 2.616 109 A HA 0.325 4.645 4.320 0.000 0.000 0.234 109 A C 1.234 178.827 177.584 0.014 0.000 1.024 109 A CA 0.951 52.998 52.037 0.016 0.000 0.758 109 A CB -1.230 17.780 19.000 0.016 0.000 0.939 109 A HN 1.025 nan 8.150 nan 0.000 0.510 110 G N 0.294 109.099 108.800 0.009 0.000 2.511 110 G HA2 0.267 4.227 3.960 0.000 0.000 0.205 110 G HA3 0.267 4.227 3.960 0.000 0.000 0.205 110 G C -0.024 174.877 174.900 0.003 0.000 1.098 110 G CA 0.227 45.329 45.100 0.004 0.000 0.812 110 G HN 2.208 nan 8.290 nan 0.000 0.497 111 V N -1.080 118.836 119.914 0.003 0.000 3.062 111 V HA 0.310 4.430 4.120 0.000 0.000 0.231 111 V C 2.003 178.098 176.094 0.003 0.000 1.632 111 V CA 1.840 64.142 62.300 0.003 0.000 1.115 111 V CB -0.115 31.712 31.823 0.006 0.000 1.041 111 V HN 0.435 nan 8.190 nan 0.000 0.443 112 R N 2.117 122.619 120.500 0.003 0.000 2.213 112 R HA 0.258 4.598 4.340 0.000 0.000 0.198 112 R C 1.767 178.068 176.300 0.002 0.000 1.047 112 R CA 2.390 58.492 56.100 0.003 0.000 0.951 112 R CB -1.132 29.170 30.300 0.004 0.000 0.730 112 R HN 0.514 nan 8.270 nan 0.000 0.493 113 A N -0.498 122.323 122.820 0.001 0.000 2.265 113 A HA 0.409 4.729 4.320 0.000 0.000 0.213 113 A C 0.599 178.182 177.584 -0.001 0.000 1.255 113 A CA 0.890 52.928 52.037 0.000 0.000 0.862 113 A CB -1.025 17.975 19.000 0.001 0.000 0.852 113 A HN 0.747 nan 8.150 nan 0.000 0.484 114 G N -2.549 106.250 108.800 -0.001 0.000 2.280 114 G HA2 0.542 4.502 3.960 0.000 0.000 0.277 114 G HA3 0.542 4.502 3.960 0.000 0.000 0.277 114 G C 0.141 175.039 174.900 -0.003 0.000 1.288 114 G CA -0.029 45.069 45.100 -0.003 0.000 1.075 114 G HN 2.331 nan 8.290 nan 0.000 0.480 115 G N -2.615 106.181 108.800 -0.006 0.000 2.453 115 G HA2 0.582 4.542 3.960 0.000 0.000 0.665 115 G HA3 0.582 4.542 3.960 0.000 0.000 0.665 115 G C -1.226 173.667 174.900 -0.013 0.000 1.411 115 G CA 0.486 45.581 45.100 -0.008 0.000 0.889 115 G HN 1.885 nan 8.290 nan 0.000 0.651 116 V N 1.757 121.660 119.914 -0.018 0.000 2.711 116 V HA 0.667 4.787 4.120 0.000 0.000 0.304 116 V C 0.329 176.401 176.094 -0.037 0.000 1.097 116 V CA -0.559 61.725 62.300 -0.027 0.000 0.906 116 V CB 1.560 33.365 31.823 -0.029 0.000 1.015 116 V HN 1.479 nan 8.190 nan 0.000 0.427 117 L N 2.629 123.821 121.223 -0.050 0.000 2.375 117 L HA 0.729 5.069 4.340 0.000 0.000 0.271 117 L C -0.197 176.609 176.870 -0.108 0.000 1.107 117 L CA 0.204 55.001 54.840 -0.072 0.000 0.806 117 L CB 1.148 43.159 42.059 -0.080 0.000 1.146 117 L HN 0.792 nan 8.230 nan 0.000 0.447 118 Q N 2.452 122.181 119.800 -0.118 0.000 2.454 118 Q HA 0.180 4.520 4.340 0.000 0.000 0.255 118 Q C -0.692 175.202 176.000 -0.176 0.000 1.034 118 Q CA -0.481 55.248 55.803 -0.123 0.000 0.736 118 Q CB 0.973 29.665 28.738 -0.077 0.000 1.210 118 Q HN 0.834 nan 8.270 nan 0.000 0.500 119 E N 4.417 124.456 120.200 -0.267 0.000 2.311 119 E HA -0.083 4.267 4.350 0.000 0.000 0.285 119 E C 0.494 177.025 176.600 -0.116 0.000 1.122 119 E CA -0.120 56.074 56.400 -0.343 0.000 1.145 119 E CB -0.104 29.362 29.700 -0.390 0.000 1.066 119 E HN 0.590 nan 8.360 nan 0.000 0.461 120 I N 0.905 121.448 120.570 -0.046 0.000 3.055 120 I HA -0.163 4.007 4.170 0.000 0.000 0.277 120 I C 0.138 176.289 176.117 0.057 0.000 1.306 120 I CA 1.107 62.412 61.300 0.008 0.000 1.426 120 I CB -2.115 35.908 38.000 0.039 0.000 1.081 120 I HN 0.561 nan 8.210 nan 0.000 0.502 121 H N -1.022 118.087 119.070 0.066 0.000 3.174 121 H HA 0.233 4.789 4.556 0.000 0.000 0.307 121 H C 0.881 176.329 175.328 0.199 0.000 1.116 121 H CA -0.370 55.758 56.048 0.134 0.000 1.489 121 H CB 1.229 31.096 29.762 0.175 0.000 2.104 121 H HN -0.150 nan 8.280 nan 0.000 0.414 122 R N 1.991 122.662 120.500 0.284 0.000 2.223 122 R HA 0.075 4.415 4.340 0.000 0.000 0.198 122 R C -0.775 175.688 176.300 0.272 0.000 0.984 122 R CA 1.130 57.385 56.100 0.259 0.000 1.018 122 R CB 0.433 30.811 30.300 0.130 0.000 0.945 122 R HN 0.728 nan 8.270 nan 0.000 0.479 123 D N -0.581 120.025 120.400 0.343 0.000 2.655 123 D HA 0.274 4.914 4.640 0.000 0.000 0.229 123 D C -0.568 175.983 176.300 0.418 0.000 1.229 123 D CA -0.863 53.330 54.000 0.322 0.000 0.807 123 D CB 1.618 42.661 40.800 0.405 0.000 1.514 123 D HN 0.117 nan 8.370 nan 0.000 0.444 124 I N -1.225 119.506 120.570 0.268 0.000 3.002 124 I HA 0.585 4.755 4.170 0.000 0.000 0.310 124 I C -1.602 174.569 176.117 0.091 0.000 1.087 124 I CA -1.443 59.951 61.300 0.157 0.000 1.017 124 I CB 2.042 39.990 38.000 -0.086 0.000 1.226 124 I HN 0.513 nan 8.210 nan 0.000 0.443 125 L N 5.754 126.922 121.223 -0.093 0.000 2.264 125 L HA 0.622 4.962 4.340 0.000 0.000 0.289 125 L C -0.815 175.943 176.870 -0.186 0.000 1.044 125 L CA -0.702 53.914 54.840 -0.373 0.000 0.807 125 L CB 1.366 43.026 42.059 -0.666 0.000 1.192 125 L HN 0.650 nan 8.230 nan 0.000 0.425 126 V N 1.661 121.487 119.914 -0.146 0.000 2.709 126 V HA 0.507 4.627 4.120 0.000 0.000 0.308 126 V C -0.457 175.595 176.094 -0.070 0.000 1.062 126 V CA -1.179 61.071 62.300 -0.083 0.000 0.901 126 V CB 1.712 33.505 31.823 -0.050 0.000 1.003 126 V HN 0.715 nan 8.190 nan 0.000 0.425 127 K N 2.332 122.703 120.400 -0.049 0.000 2.295 127 K HA 0.744 5.064 4.320 0.000 0.000 0.270 127 K C -0.871 175.717 176.600 -0.019 0.000 1.011 127 K CA -0.031 56.239 56.287 -0.027 0.000 0.953 127 K CB 1.330 33.820 32.500 -0.017 0.000 0.956 127 K HN 0.935 nan 8.250 nan 0.000 0.477 128 V N 1.556 121.466 119.914 -0.008 0.000 3.216 128 V HA 0.170 4.290 4.120 0.000 0.000 0.273 128 V C -1.513 174.580 176.094 -0.002 0.000 1.664 128 V CA -0.761 61.535 62.300 -0.008 0.000 1.021 128 V CB 2.137 33.954 31.823 -0.011 0.000 1.250 128 V HN 0.897 nan 8.190 nan 0.000 0.463 129 S N 3.552 119.248 115.700 -0.006 0.000 2.562 129 S HA 0.550 5.020 4.470 0.000 0.000 0.275 129 S C -1.824 172.769 174.600 -0.011 0.000 1.281 129 S CA -1.070 57.126 58.200 -0.008 0.000 1.045 129 S CB 1.722 64.916 63.200 -0.009 0.000 0.962 129 S HN 0.664 nan 8.310 nan 0.000 0.503 130 P HA -0.085 nan 4.420 nan 0.000 0.221 130 P C 0.945 178.236 177.300 -0.014 0.000 1.145 130 P CA 1.088 64.174 63.100 -0.023 0.000 0.795 130 P CB 0.092 31.765 31.700 -0.045 0.000 0.775 131 R N -1.036 119.455 120.500 -0.016 0.000 2.073 131 R HA 0.030 4.370 4.340 0.000 0.000 0.229 131 R C 0.528 176.820 176.300 -0.012 0.000 1.120 131 R CA 0.808 56.899 56.100 -0.015 0.000 0.967 131 R CB -0.637 29.653 30.300 -0.016 0.000 0.862 131 R HN 0.237 nan 8.270 nan 0.000 0.436 132 N N 1.450 120.142 118.700 -0.012 0.000 2.678 132 N HA 0.244 4.984 4.740 0.000 0.000 0.231 132 N C -0.915 174.591 175.510 -0.008 0.000 1.038 132 N CA 0.123 53.164 53.050 -0.014 0.000 0.932 132 N CB 1.242 39.718 38.487 -0.019 0.000 1.176 132 N HN 0.116 nan 8.380 nan 0.000 0.511 133 I N 3.425 123.996 120.570 0.002 0.000 2.563 133 I HA 0.212 4.382 4.170 0.000 0.000 0.276 133 I C -1.928 174.204 176.117 0.026 0.000 1.074 133 I CA -1.685 59.628 61.300 0.021 0.000 1.124 133 I CB 1.627 39.654 38.000 0.044 0.000 1.225 133 I HN 0.069 nan 8.210 nan 0.000 0.482 134 P HA -0.004 nan 4.420 nan 0.000 0.267 134 P C 0.313 177.635 177.300 0.037 0.000 1.195 134 P CA 0.208 63.282 63.100 -0.043 0.000 0.773 134 P CB 1.162 32.807 31.700 -0.091 0.000 0.837 135 E N -0.086 120.125 120.200 0.018 0.000 2.371 135 E HA 0.057 4.407 4.350 0.000 0.000 0.194 135 E C 0.225 177.057 176.600 0.386 0.000 1.012 135 E CA 0.553 57.095 56.400 0.235 0.000 0.860 135 E CB -0.080 29.752 29.700 0.219 0.000 0.811 135 E HN 0.564 nan 8.360 nan 0.000 0.502 136 F N -2.395 117.594 119.950 0.066 0.000 3.132 136 F HA 0.397 4.924 4.527 0.000 0.000 0.331 136 F C -1.865 173.926 175.800 -0.014 0.000 1.108 136 F CA -1.307 56.704 58.000 0.018 0.000 0.858 136 F CB 0.848 39.855 39.000 0.010 0.000 1.420 136 F HN -0.372 nan 8.300 nan 0.000 0.454 137 I N 1.162 121.856 120.570 0.206 0.000 2.647 137 I HA 0.378 4.548 4.170 0.000 0.000 0.295 137 I C -0.816 175.381 176.117 0.133 0.000 1.078 137 I CA -0.770 60.553 61.300 0.038 0.000 1.048 137 I CB 2.241 40.227 38.000 -0.024 0.000 1.239 137 I HN 0.617 nan 8.210 nan 0.000 0.421 138 E N 3.444 123.675 120.200 0.051 0.000 2.319 138 E HA 0.529 4.879 4.350 0.000 0.000 0.268 138 E C -1.268 175.265 176.600 -0.110 0.000 1.050 138 E CA -0.598 55.823 56.400 0.036 0.000 0.878 138 E CB 2.414 32.157 29.700 0.071 0.000 1.066 138 E HN 0.196 nan 8.360 nan 0.000 0.406 139 V N 2.468 122.275 119.914 -0.178 0.000 2.577 139 V HA 0.058 4.178 4.120 0.000 0.000 0.303 139 V C -0.714 175.356 176.094 -0.041 0.000 1.042 139 V CA -0.682 61.503 62.300 -0.192 0.000 0.872 139 V CB 1.732 33.256 31.823 -0.498 0.000 0.998 139 V HN 0.666 nan 8.190 nan 0.000 0.423 140 D N 2.396 122.797 120.400 0.003 0.000 2.324 140 D HA 0.031 4.671 4.640 0.000 0.000 0.235 140 D C 0.694 177.031 176.300 0.063 0.000 1.095 140 D CA 0.075 54.094 54.000 0.032 0.000 0.871 140 D CB 0.275 41.090 40.800 0.024 0.000 0.906 140 D HN 0.331 nan 8.370 nan 0.000 0.522 141 V N 1.376 121.352 119.914 0.103 0.000 2.644 141 V HA -0.010 4.110 4.120 0.000 0.000 0.303 141 V C 0.841 176.994 176.094 0.097 0.000 1.058 141 V CA 1.697 64.077 62.300 0.134 0.000 1.228 141 V CB 0.230 32.194 31.823 0.234 0.000 0.861 141 V HN 0.498 nan 8.190 nan 0.000 0.484 142 S N 2.808 118.551 115.700 0.073 0.000 1.775 142 S HA 0.076 4.546 4.470 0.000 0.000 0.162 142 S C 1.077 175.703 174.600 0.043 0.000 0.678 142 S CA 0.253 58.485 58.200 0.053 0.000 1.725 142 S CB -0.812 62.416 63.200 0.047 0.000 1.064 142 S HN 1.519 nan 8.310 nan 0.000 0.410 143 G N 2.138 110.965 108.800 0.045 0.000 3.591 143 G HA2 0.521 4.481 3.960 0.000 0.000 0.282 143 G HA3 0.521 4.481 3.960 0.000 0.000 0.282 143 G C -0.138 174.787 174.900 0.041 0.000 1.238 143 G CA -0.029 45.094 45.100 0.038 0.000 0.993 143 G HN 0.319 nan 8.290 nan 0.000 0.542 144 L N 0.329 121.578 121.223 0.044 0.000 2.325 144 L HA 0.673 5.013 4.340 0.000 0.000 0.278 144 L C -0.228 176.659 176.870 0.029 0.000 1.023 144 L CA -0.717 54.148 54.840 0.041 0.000 0.811 144 L CB 1.666 43.755 42.059 0.049 0.000 1.249 144 L HN 0.089 nan 8.230 nan 0.000 0.431 145 E N 1.073 121.287 120.200 0.024 0.000 2.412 145 E HA 0.359 4.709 4.350 0.000 0.000 0.255 145 E C 0.929 177.537 176.600 0.012 0.000 0.933 145 E CA -0.594 55.816 56.400 0.017 0.000 0.823 145 E CB 1.109 30.818 29.700 0.015 0.000 1.352 145 E HN 0.465 nan 8.360 nan 0.000 0.406 146 I N -1.121 119.453 120.570 0.008 0.000 2.761 146 I HA -0.048 4.122 4.170 0.000 0.000 0.266 146 I C 1.220 177.339 176.117 0.004 0.000 1.239 146 I CA 1.895 63.197 61.300 0.003 0.000 1.451 146 I CB -0.364 37.636 38.000 0.001 0.000 1.096 146 I HN 0.378 nan 8.210 nan 0.000 0.465 147 G N 1.960 110.765 108.800 0.008 0.000 2.456 147 G HA2 -0.054 3.906 3.960 0.000 0.000 0.213 147 G HA3 -0.054 3.906 3.960 0.000 0.000 0.213 147 G C 0.534 175.440 174.900 0.010 0.000 1.215 147 G CA 0.822 45.927 45.100 0.009 0.000 0.805 147 G HN 0.597 nan 8.290 nan 0.000 0.537 148 D N -0.567 119.843 120.400 0.017 0.000 2.588 148 D HA 0.536 5.176 4.640 0.000 0.000 0.268 148 D C -0.085 176.229 176.300 0.022 0.000 1.176 148 D CA -0.076 53.939 54.000 0.024 0.000 1.080 148 D CB 1.525 42.350 40.800 0.041 0.000 1.186 148 D HN 0.397 nan 8.370 nan 0.000 0.619 149 S N -1.133 114.588 115.700 0.034 0.000 2.752 149 S HA 0.669 5.139 4.470 0.000 0.000 0.284 149 S C -1.239 173.434 174.600 0.123 0.000 1.189 149 S CA -0.945 57.275 58.200 0.034 0.000 0.835 149 S CB 1.663 64.827 63.200 -0.060 0.000 1.192 149 S HN 0.621 nan 8.310 nan 0.000 0.506 150 L N -0.705 120.628 121.223 0.184 0.000 2.469 150 L HA 0.788 5.128 4.340 0.000 0.000 0.256 150 L C -0.387 176.763 176.870 0.466 0.000 1.006 150 L CA -0.858 54.217 54.840 0.390 0.000 0.832 150 L CB 0.165 42.351 42.059 0.212 0.000 1.421 150 L HN 1.274 nan 8.230 nan 0.000 0.410 151 H N 0.006 119.111 119.070 0.057 0.000 5.343 151 H HA 0.661 5.217 4.556 0.000 0.000 0.101 151 H C 1.096 176.437 175.328 0.022 0.000 1.318 151 H CA -0.297 55.781 56.048 0.050 0.000 0.234 151 H CB 0.217 30.011 29.762 0.054 0.000 1.687 151 H HN 0.806 nan 8.280 nan 0.000 0.132 152 A N 0.921 123.729 122.820 -0.019 0.000 4.774 152 A HA -0.340 3.980 4.320 0.000 0.000 0.935 152 A C 1.350 178.903 177.584 -0.051 0.000 1.411 152 A CA 2.143 54.126 52.037 -0.090 0.000 3.136 152 A CB -1.656 17.213 19.000 -0.217 0.000 1.660 152 A HN 0.728 nan 8.150 nan 0.000 0.981 153 S N 0.131 115.791 115.700 -0.067 0.000 3.548 153 S HA 0.393 4.863 4.470 0.000 0.000 0.195 153 S C -0.442 174.131 174.600 -0.046 0.000 1.432 153 S CA 0.253 58.425 58.200 -0.047 0.000 1.087 153 S CB -0.985 62.189 63.200 -0.043 0.000 1.337 153 S HN 0.434 nan 8.310 nan 0.000 0.505 154 D N 1.482 121.860 120.400 -0.036 0.000 2.402 154 D HA 0.274 4.914 4.640 0.000 0.000 0.216 154 D C -0.277 176.012 176.300 -0.019 0.000 1.128 154 D CA 0.059 54.045 54.000 -0.022 0.000 0.833 154 D CB 0.357 41.156 40.800 -0.002 0.000 0.971 154 D HN 0.434 nan 8.370 nan 0.000 0.503 155 L N 0.672 121.878 121.223 -0.029 0.000 2.309 155 L HA 0.326 4.666 4.340 0.000 0.000 0.282 155 L C 0.700 177.546 176.870 -0.039 0.000 1.036 155 L CA -0.998 53.818 54.840 -0.040 0.000 0.806 155 L CB 1.531 43.563 42.059 -0.046 0.000 1.220 155 L HN -0.228 nan 8.230 nan 0.000 0.429 156 K N 4.273 124.647 120.400 -0.042 0.000 2.163 156 K HA 0.140 4.460 4.320 0.000 0.000 0.267 156 K C -0.721 175.849 176.600 -0.051 0.000 1.098 156 K CA -0.094 56.167 56.287 -0.043 0.000 1.062 156 K CB -0.107 32.366 32.500 -0.044 0.000 1.033 156 K HN 0.558 nan 8.250 nan 0.000 0.396 157 L N 8.054 129.250 121.223 -0.045 0.000 2.356 157 L HA 0.233 4.573 4.340 0.000 0.000 0.282 157 L C -1.610 175.232 176.870 -0.046 0.000 1.132 157 L CA -2.081 52.732 54.840 -0.045 0.000 0.923 157 L CB 0.193 42.229 42.059 -0.038 0.000 1.278 157 L HN 0.566 nan 8.230 nan 0.000 0.436 158 P HA -0.004 nan 4.420 nan 0.000 0.271 158 P C -2.510 174.764 177.300 -0.044 0.000 1.212 158 P CA -0.909 62.157 63.100 -0.058 0.000 0.788 158 P CB -0.512 31.142 31.700 -0.076 0.000 0.865 159 P HA 0.141 nan 4.420 nan 0.000 0.266 159 P C 0.950 178.231 177.300 -0.030 0.000 1.215 159 P CA 1.221 64.301 63.100 -0.032 0.000 0.763 159 P CB -0.134 31.548 31.700 -0.030 0.000 0.806 160 G N 1.603 110.388 108.800 -0.025 0.000 2.231 160 G HA2 -0.163 3.797 3.960 0.000 0.000 0.206 160 G HA3 -0.163 3.797 3.960 0.000 0.000 0.206 160 G C -0.186 174.701 174.900 -0.022 0.000 0.996 160 G CA -0.379 44.708 45.100 -0.022 0.000 0.645 160 G HN 0.524 nan 8.290 nan 0.000 0.498 161 V N 2.393 122.291 119.914 -0.026 0.000 2.384 161 V HA 0.596 4.716 4.120 0.000 0.000 0.287 161 V C -0.192 175.885 176.094 -0.028 0.000 1.020 161 V CA -0.238 62.045 62.300 -0.028 0.000 0.850 161 V CB 1.428 33.231 31.823 -0.034 0.000 0.987 161 V HN 0.495 nan 8.190 nan 0.000 0.436 162 E N 6.104 126.288 120.200 -0.027 0.000 2.220 162 E HA 0.512 4.863 4.350 0.000 0.000 0.256 162 E C -0.490 176.090 176.600 -0.033 0.000 0.881 162 E CA -0.826 55.558 56.400 -0.027 0.000 0.766 162 E CB 1.925 31.613 29.700 -0.021 0.000 1.187 162 E HN 0.685 nan 8.360 nan 0.000 0.419 163 L N 0.746 121.947 121.223 -0.036 0.000 2.462 163 L HA 0.517 4.857 4.340 0.000 0.000 0.272 163 L C -0.080 176.765 176.870 -0.042 0.000 1.166 163 L CA -0.413 54.401 54.840 -0.044 0.000 0.880 163 L CB 0.630 42.663 42.059 -0.043 0.000 1.142 163 L HN 0.659 nan 8.230 nan 0.000 0.473 164 A N 4.507 127.293 122.820 -0.056 0.000 3.245 164 A HA 0.541 4.861 4.320 0.000 0.000 0.282 164 A C 0.652 178.209 177.584 -0.045 0.000 1.417 164 A CA -0.434 51.575 52.037 -0.048 0.000 1.149 164 A CB 0.341 19.308 19.000 -0.056 0.000 1.155 164 A HN 0.767 nan 8.150 nan 0.000 0.602 165 V N -0.275 119.622 119.914 -0.029 0.000 3.001 165 V HA 0.081 4.201 4.120 0.000 0.000 0.228 165 V C 1.751 177.855 176.094 0.017 0.000 1.204 165 V CA 1.765 64.060 62.300 -0.007 0.000 1.247 165 V CB 0.601 32.407 31.823 -0.027 0.000 1.093 165 V HN 0.797 nan 8.190 nan 0.000 0.504 166 S N -1.024 114.683 115.700 0.011 0.000 5.096 166 S HA 0.259 4.729 4.470 0.000 0.000 0.162 166 S C -2.348 172.257 174.600 0.009 0.000 1.106 166 S CA -0.019 58.194 58.200 0.021 0.000 1.330 166 S CB -0.759 62.467 63.200 0.043 0.000 1.881 166 S HN 0.471 nan 8.310 nan 0.000 0.584 167 P HA 0.836 nan 4.420 nan 0.000 0.304 167 P C -0.653 176.652 177.300 0.009 0.000 1.366 167 P CA 0.053 63.154 63.100 0.003 0.000 0.859 167 P CB 2.144 33.833 31.700 -0.019 0.000 0.961 168 E N 1.190 121.427 120.200 0.061 0.000 2.145 168 E HA -0.024 4.326 4.350 0.000 0.000 0.199 168 E C -0.026 176.726 176.600 0.255 0.000 1.006 168 E CA 0.114 56.589 56.400 0.125 0.000 1.418 168 E CB -0.619 29.137 29.700 0.093 0.000 3.464 168 E HN 0.469 nan 8.360 nan 0.000 1.000 169 E N 2.192 122.491 120.200 0.164 0.000 2.905 169 E HA -0.012 4.338 4.350 0.000 0.000 0.240 169 E C -0.296 176.430 176.600 0.210 0.000 0.990 169 E CA 0.775 57.276 56.400 0.169 0.000 0.954 169 E CB 0.064 29.851 29.700 0.144 0.000 0.908 169 E HN 0.201 nan 8.360 nan 0.000 0.532 170 T N 2.794 117.431 114.554 0.138 0.000 2.888 170 T HA 0.142 4.492 4.350 0.000 0.000 0.301 170 T C 1.405 176.198 174.700 0.154 0.000 1.001 170 T CA 0.113 62.223 62.100 0.018 0.000 1.147 170 T CB 0.425 69.140 68.868 -0.256 0.000 0.931 170 T HN 0.642 nan 8.240 nan 0.000 0.541 171 I N -0.088 120.598 120.570 0.193 0.000 3.708 171 I HA 0.644 4.814 4.170 0.000 0.000 0.302 171 I C 0.580 176.867 176.117 0.282 0.000 1.255 171 I CA -0.575 60.887 61.300 0.270 0.000 1.362 171 I CB 0.110 38.254 38.000 0.239 0.000 1.100 171 I HN 0.794 nan 8.210 nan 0.000 0.434 172 A N 1.111 124.043 122.820 0.186 0.000 2.582 172 A HA 0.846 5.166 4.320 0.000 0.000 0.297 172 A C -1.258 176.350 177.584 0.040 0.000 1.059 172 A CA 0.006 52.101 52.037 0.097 0.000 0.705 172 A CB 1.036 20.154 19.000 0.197 0.000 1.279 172 A HN 0.496 nan 8.150 nan 0.000 0.404 173 A N 0.924 123.734 122.820 -0.016 0.000 2.486 173 A HA 0.777 5.097 4.320 0.000 0.000 0.300 173 A C -1.170 176.397 177.584 -0.028 0.000 1.048 173 A CA -0.511 51.515 52.037 -0.020 0.000 0.696 173 A CB 1.537 20.515 19.000 -0.037 0.000 1.278 173 A HN 1.601 nan 8.150 nan 0.000 0.405 174 V N 2.146 122.052 119.914 -0.013 0.000 2.472 174 V HA 0.666 4.786 4.120 0.000 0.000 0.290 174 V C -0.002 176.083 176.094 -0.015 0.000 1.037 174 V CA -0.021 62.270 62.300 -0.015 0.000 0.908 174 V CB 1.395 33.217 31.823 -0.001 0.000 0.985 174 V HN 1.333 nan 8.190 nan 0.000 0.454 175 V N 3.558 123.461 119.914 -0.019 0.000 3.159 175 V HA 0.790 4.910 4.120 0.000 0.000 0.308 175 V C -2.978 173.107 176.094 -0.014 0.000 1.190 175 V CA -2.641 59.649 62.300 -0.017 0.000 1.037 175 V CB 2.198 34.009 31.823 -0.021 0.000 1.060 175 V HN 0.660 nan 8.190 nan 0.000 0.437 176 P HA 0.498 nan 4.420 nan 0.000 0.277 176 P C -2.444 174.849 177.300 -0.011 0.000 1.240 176 P CA -0.973 62.121 63.100 -0.009 0.000 0.798 176 P CB 0.042 31.738 31.700 -0.007 0.000 0.979 177 P HA 0.250 nan 4.420 nan 0.000 0.341 177 P C 0.133 177.428 177.300 -0.009 0.000 1.332 177 P CA 0.226 63.319 63.100 -0.010 0.000 0.769 177 P CB 0.943 32.638 31.700 -0.009 0.000 1.726 178 E N -1.131 119.064 120.200 -0.009 0.000 2.490 178 E HA 0.253 4.603 4.350 0.000 0.000 0.209 178 E C 0.433 177.030 176.600 -0.006 0.000 0.971 178 E CA 0.755 57.150 56.400 -0.008 0.000 0.988 178 E CB 0.439 30.134 29.700 -0.008 0.000 1.029 178 E HN 0.725 nan 8.360 nan 0.000 0.496 179 D N 0.000 120.397 120.400 -0.006 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