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 3oh5_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 0.000 175.860 175.900 -0.067 0.000 1.272 3 Y CA 0.000 58.067 58.100 -0.054 0.000 1.940 3 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 4 R N 3.409 123.957 120.500 0.080 0.000 2.832 4 R HA 0.800 5.140 4.340 -0.000 0.000 0.271 4 R C -1.535 174.766 176.300 0.001 0.000 0.996 4 R CA -1.223 54.879 56.100 0.004 0.000 0.977 4 R CB 2.960 33.242 30.300 -0.030 0.000 1.168 4 R HN 0.537 nan 8.270 nan 0.000 0.482 5 L N 2.048 123.242 121.223 -0.049 0.000 2.611 5 L HA 0.308 4.648 4.340 -0.000 0.000 0.260 5 L C -0.835 175.972 176.870 -0.104 0.000 0.924 5 L CA -0.831 53.989 54.840 -0.033 0.000 0.901 5 L CB 2.421 44.489 42.059 0.015 0.000 1.369 5 L HN 0.515 nan 8.230 nan 0.000 0.415 6 K N 1.874 122.216 120.400 -0.098 0.000 2.274 6 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 6 K C 0.072 176.486 176.600 -0.309 0.000 1.005 6 K CA 1.009 57.135 56.287 -0.268 0.000 0.864 6 K CB 0.347 32.692 32.500 -0.259 0.000 1.013 6 K HN 0.673 nan 8.250 nan 0.000 0.519 7 A N 1.412 123.867 122.820 -0.608 0.000 2.883 7 A HA 0.187 4.507 4.320 -0.000 0.000 0.238 7 A C -1.478 175.731 177.584 -0.626 0.000 1.307 7 A CA -0.778 51.000 52.037 -0.432 0.000 1.267 7 A CB -0.714 18.097 19.000 -0.315 0.000 1.294 7 A HN 0.503 nan 8.150 nan 0.000 0.834 8 Y N -0.320 119.642 120.300 -0.564 0.000 2.683 8 Y HA 0.223 4.773 4.550 -0.000 0.000 0.340 8 Y C 0.782 176.275 175.900 -0.679 0.000 1.245 8 Y CA 0.717 58.403 58.100 -0.690 0.000 1.485 8 Y CB -0.006 38.042 38.460 -0.686 0.000 1.328 8 Y HN 0.499 nan 8.280 nan 0.000 0.603 9 Y N 1.803 122.035 120.300 -0.114 0.000 2.304 9 Y HA 0.257 4.807 4.550 -0.000 0.000 0.327 9 Y C 0.797 176.778 175.900 0.136 0.000 1.209 9 Y CA -0.805 57.292 58.100 -0.005 0.000 1.299 9 Y CB 0.770 39.253 38.460 0.038 0.000 1.249 9 Y HN 0.415 nan 8.280 nan 0.000 0.519 10 R N 2.636 123.363 120.500 0.379 0.000 2.246 10 R HA 0.119 4.459 4.340 -0.000 0.000 0.332 10 R C 0.024 176.466 176.300 0.237 0.000 0.974 10 R CA -0.425 55.910 56.100 0.391 0.000 0.837 10 R CB 0.920 31.462 30.300 0.405 0.000 1.145 10 R HN 0.805 nan 8.270 nan 0.000 0.467 11 E N 2.450 122.772 120.200 0.203 0.000 2.187 11 E HA -0.096 4.253 4.350 -0.000 0.000 0.199 11 E C 0.647 177.305 176.600 0.096 0.000 1.004 11 E CA 1.402 57.878 56.400 0.127 0.000 0.813 11 E CB 0.054 29.818 29.700 0.106 0.000 0.736 11 E HN 0.924 nan 8.360 nan 0.000 0.468 12 G N 0.331 109.193 108.800 0.104 0.000 2.859 12 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.251 12 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.251 12 G C -0.953 173.980 174.900 0.054 0.000 0.978 12 G CA -0.407 44.739 45.100 0.076 0.000 1.270 12 G HN 0.074 nan 8.290 nan 0.000 0.601 13 E N 0.747 120.975 120.200 0.047 0.000 2.349 13 E HA 0.435 4.785 4.350 -0.000 0.000 0.290 13 E C 0.021 176.624 176.600 0.005 0.000 0.901 13 E CA -1.063 55.351 56.400 0.022 0.000 0.800 13 E CB 1.207 30.919 29.700 0.019 0.000 1.303 13 E HN 0.517 nan 8.360 nan 0.000 0.397 14 K N 1.988 122.388 120.400 0.000 0.000 4.418 14 K HA -0.184 4.136 4.320 -0.000 0.000 0.285 14 K C -2.208 174.382 176.600 -0.017 0.000 0.874 14 K CA -0.046 56.234 56.287 -0.011 0.000 0.844 14 K CB -0.794 31.694 32.500 -0.020 0.000 1.691 14 K HN 0.344 nan 8.250 nan 0.000 0.433 15 P HA -0.288 nan 4.420 nan 0.000 0.218 15 P C 1.415 178.707 177.300 -0.014 0.000 1.146 15 P CA 1.870 64.972 63.100 0.004 0.000 0.813 15 P CB 0.150 31.863 31.700 0.022 0.000 0.778 16 S N -0.321 115.368 115.700 -0.019 0.000 2.335 16 S HA -0.142 4.328 4.470 -0.000 0.000 0.216 16 S C 2.162 176.741 174.600 -0.036 0.000 1.032 16 S CA 1.093 59.279 58.200 -0.024 0.000 1.000 16 S CB -1.629 61.559 63.200 -0.021 0.000 0.928 16 S HN 0.136 nan 8.310 nan 0.000 0.434 17 A N 2.345 125.141 122.820 -0.040 0.000 1.909 17 A HA -0.155 4.165 4.320 -0.000 0.000 0.221 17 A C 2.266 179.802 177.584 -0.079 0.000 1.223 17 A CA 2.120 54.125 52.037 -0.054 0.000 0.658 17 A CB -1.318 17.650 19.000 -0.054 0.000 0.831 17 A HN 0.455 nan 8.150 nan 0.000 0.462 18 L N -0.232 120.930 121.223 -0.100 0.000 1.956 18 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 18 L C 2.785 179.590 176.870 -0.108 0.000 1.073 18 L CA 2.670 57.418 54.840 -0.154 0.000 0.762 18 L CB -0.799 41.156 42.059 -0.173 0.000 0.889 18 L HN 0.522 nan 8.230 nan 0.000 0.433 19 R N -0.836 119.623 120.500 -0.067 0.000 2.159 19 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 19 R C 2.181 178.456 176.300 -0.042 0.000 1.131 19 R CA 1.347 57.419 56.100 -0.047 0.000 0.982 19 R CB -0.672 29.608 30.300 -0.033 0.000 0.868 19 R HN 0.330 nan 8.270 nan 0.000 0.453 20 R N 1.277 121.750 120.500 -0.046 0.000 2.235 20 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 20 R C 1.678 177.953 176.300 -0.042 0.000 1.059 20 R CA 1.075 57.153 56.100 -0.038 0.000 0.997 20 R CB 0.020 30.299 30.300 -0.036 0.000 0.884 20 R HN 0.274 nan 8.270 nan 0.000 0.462 21 A N -0.507 122.277 122.820 -0.061 0.000 2.195 21 A HA 0.301 4.621 4.320 -0.000 0.000 0.210 21 A C 1.412 178.966 177.584 -0.050 0.000 1.165 21 A CA 0.538 52.536 52.037 -0.065 0.000 0.806 21 A CB 0.131 19.069 19.000 -0.103 0.000 0.847 21 A HN 0.533 nan 8.150 nan 0.000 0.482 22 G N -1.024 107.752 108.800 -0.039 0.000 2.179 22 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 22 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 22 G C 0.206 175.104 174.900 -0.003 0.000 0.990 22 G CA 0.245 45.338 45.100 -0.013 0.000 0.646 22 G HN 0.348 nan 8.290 nan 0.000 0.517 23 K N -0.498 119.878 120.400 -0.041 0.000 2.179 23 K HA 0.832 5.152 4.320 -0.000 0.000 0.238 23 K C -0.216 176.380 176.600 -0.007 0.000 1.033 23 K CA -1.093 55.184 56.287 -0.018 0.000 0.926 23 K CB 1.225 33.621 32.500 -0.173 0.000 1.151 23 K HN 0.633 nan 8.250 nan 0.000 0.492 24 L N 2.467 123.712 121.223 0.037 0.000 2.529 24 L HA 0.343 4.683 4.340 -0.000 0.000 0.260 24 L C -2.682 174.183 176.870 -0.009 0.000 0.997 24 L CA -1.914 52.903 54.840 -0.038 0.000 0.885 24 L CB 1.497 43.468 42.059 -0.146 0.000 1.185 24 L HN 0.277 nan 8.230 nan 0.000 0.442 25 P HA 0.403 nan 4.420 nan 0.000 0.265 25 P C -0.117 177.109 177.300 -0.124 0.000 1.187 25 P CA 0.390 63.526 63.100 0.059 0.000 0.766 25 P CB 0.996 32.759 31.700 0.106 0.000 0.820 26 G N 0.008 108.721 108.800 -0.146 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 -1.959 172.861 174.900 -0.133 0.000 1.349 26 G CA -0.381 44.400 45.100 -0.532 0.000 0.792 26 G HN 0.531 nan 8.290 nan 0.000 0.481 27 V N 0.119 119.979 119.914 -0.091 0.000 3.114 27 V HA 0.839 4.959 4.120 -0.000 0.000 0.308 27 V C -0.959 175.257 176.094 0.202 0.000 1.168 27 V CA -0.862 61.546 62.300 0.180 0.000 1.015 27 V CB 2.203 34.222 31.823 0.326 0.000 1.050 27 V HN 1.092 nan 8.190 nan 0.000 0.433 28 M N 5.213 124.966 119.600 0.254 0.000 2.263 28 M HA 0.819 5.299 4.480 -0.000 0.000 0.295 28 M C -1.555 174.871 176.300 0.210 0.000 1.028 28 M CA -0.499 54.901 55.300 0.168 0.000 0.921 28 M CB 1.877 34.607 32.600 0.217 0.000 1.601 28 M HN 0.630 nan 8.290 nan 0.000 0.440 29 Y N 0.207 120.648 120.300 0.235 0.000 2.597 29 Y HA 0.856 5.406 4.550 -0.000 0.000 0.340 29 Y C -1.444 174.650 175.900 0.324 0.000 1.097 29 Y CA -1.032 57.192 58.100 0.206 0.000 1.037 29 Y CB 1.252 39.788 38.460 0.128 0.000 1.305 29 Y HN 0.939 nan 8.280 nan 0.000 0.463 30 N N 0.449 119.427 118.700 0.464 0.000 3.243 30 N HA 0.197 4.937 4.740 -0.000 0.000 0.280 30 N C -0.048 175.634 175.510 0.288 0.000 1.545 30 N CA -0.942 52.419 53.050 0.519 0.000 0.854 30 N CB 1.539 40.260 38.487 0.389 0.000 1.612 30 N HN 0.936 nan 8.380 nan 0.000 0.577 31 R N -0.501 120.084 120.500 0.141 0.000 2.341 31 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 31 R C 0.056 176.191 176.300 -0.276 0.000 1.082 31 R CA 1.307 57.332 56.100 -0.124 0.000 1.017 31 R CB -0.478 29.676 30.300 -0.243 0.000 0.860 31 R HN 0.543 nan 8.270 nan 0.000 0.473 32 H N -0.894 118.251 119.070 0.126 0.000 3.058 32 H HA 0.232 4.788 4.556 -0.000 0.000 0.258 32 H C -0.149 175.232 175.328 0.088 0.000 1.015 32 H CA -0.047 56.054 56.048 0.088 0.000 1.210 32 H CB 0.830 30.634 29.762 0.070 0.000 1.481 32 H HN 0.166 nan 8.280 nan 0.000 0.492 33 L N 1.049 122.403 121.223 0.219 0.000 2.434 33 L HA 0.485 4.825 4.340 -0.000 0.000 0.260 33 L C -1.364 175.623 176.870 0.195 0.000 0.983 33 L CA -0.596 54.351 54.840 0.178 0.000 0.820 33 L CB 2.715 44.876 42.059 0.171 0.000 1.361 33 L HN -0.095 nan 8.230 nan 0.000 0.410 34 N N 3.364 122.157 118.700 0.154 0.000 2.571 34 N HA 0.402 5.141 4.740 -0.000 0.000 0.286 34 N C -1.789 173.802 175.510 0.134 0.000 1.138 34 N CA -0.463 52.696 53.050 0.182 0.000 0.859 34 N CB 1.596 40.167 38.487 0.140 0.000 1.414 34 N HN 0.622 nan 8.380 nan 0.000 0.529 35 R N 2.393 122.992 120.500 0.165 0.000 2.439 35 R HA 0.280 4.620 4.340 -0.000 0.000 0.310 35 R C -0.179 176.230 176.300 0.182 0.000 0.955 35 R CA -0.636 55.538 56.100 0.123 0.000 0.853 35 R CB 1.978 32.346 30.300 0.114 0.000 1.171 35 R HN 0.507 nan 8.270 nan 0.000 0.449 36 K N 1.726 122.219 120.400 0.155 0.000 2.339 36 K HA 0.398 4.718 4.320 -0.000 0.000 0.286 36 K C 0.157 176.894 176.600 0.228 0.000 1.050 36 K CA -0.473 55.927 56.287 0.189 0.000 0.956 36 K CB 0.796 33.391 32.500 0.160 0.000 0.990 36 K HN 0.252 nan 8.250 nan 0.000 0.475 37 V N 0.446 120.503 119.914 0.237 0.000 3.149 37 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 37 V C -1.347 174.921 176.094 0.291 0.000 1.353 37 V CA -1.274 61.171 62.300 0.241 0.000 1.040 37 V CB 0.829 32.770 31.823 0.198 0.000 1.136 37 V HN 0.945 nan 8.190 nan 0.000 0.477 38 Y N -0.742 119.660 120.300 0.171 0.000 2.465 38 Y HA 0.798 5.348 4.550 -0.000 0.000 0.323 38 Y C -1.064 174.956 175.900 0.200 0.000 1.191 38 Y CA -0.903 57.277 58.100 0.132 0.000 1.082 38 Y CB 0.663 39.184 38.460 0.101 0.000 1.334 38 Y HN 0.923 nan 8.280 nan 0.000 0.449 39 V N -0.568 119.539 119.914 0.322 0.000 3.345 39 V HA 0.659 4.779 4.120 -0.000 0.000 0.308 39 V C -0.740 175.580 176.094 0.378 0.000 1.168 39 V CA -0.535 61.965 62.300 0.333 0.000 1.024 39 V CB 1.974 34.015 31.823 0.363 0.000 1.211 39 V HN 0.937 nan 8.190 nan 0.000 0.461 40 D N 0.058 120.663 120.400 0.341 0.000 2.280 40 D HA 0.315 4.955 4.640 -0.000 0.000 0.236 40 D C 0.987 177.424 176.300 0.229 0.000 1.082 40 D CA -0.196 53.957 54.000 0.256 0.000 0.834 40 D CB 1.680 42.618 40.800 0.231 0.000 1.100 40 D HN 0.688 nan 8.370 nan 0.000 0.486 41 L N 3.838 125.152 121.223 0.152 0.000 1.987 41 L HA -0.292 4.048 4.340 -0.000 0.000 0.230 41 L C 2.546 179.533 176.870 0.194 0.000 1.089 41 L CA 1.852 56.778 54.840 0.143 0.000 0.802 41 L CB -0.487 41.615 42.059 0.072 0.000 0.905 41 L HN 0.433 nan 8.230 nan 0.000 0.441 42 V N -0.345 119.652 119.914 0.139 0.000 2.231 42 V HA -0.393 3.727 4.120 -0.000 0.000 0.250 42 V C 2.285 178.469 176.094 0.150 0.000 1.058 42 V CA 2.568 64.942 62.300 0.123 0.000 1.022 42 V CB -0.412 31.465 31.823 0.090 0.000 0.640 42 V HN 0.606 nan 8.190 nan 0.000 0.445 43 E N -0.709 119.592 120.200 0.168 0.000 2.038 43 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 43 E C 2.035 178.761 176.600 0.211 0.000 1.000 43 E CA 1.904 58.407 56.400 0.172 0.000 0.803 43 E CB -0.444 29.365 29.700 0.181 0.000 0.750 43 E HN 0.773 nan 8.360 nan 0.000 0.448 44 F N 2.000 122.034 119.950 0.140 0.000 2.154 44 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 44 F C 1.872 177.781 175.800 0.181 0.000 1.087 44 F CA 2.126 60.233 58.000 0.179 0.000 1.274 44 F CB -0.121 38.989 39.000 0.184 0.000 1.009 44 F HN -0.038 nan 8.300 nan 0.000 0.485 45 D N -0.215 120.338 120.400 0.255 0.000 2.084 45 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 45 D C 2.181 178.514 176.300 0.055 0.000 0.985 45 D CA 1.744 55.829 54.000 0.140 0.000 0.826 45 D CB -0.072 40.823 40.800 0.159 0.000 0.978 45 D HN 0.222 nan 8.370 nan 0.000 0.456 46 K N -0.051 120.393 120.400 0.072 0.000 2.032 46 K HA -0.218 4.101 4.320 -0.000 0.000 0.218 46 K C 2.129 178.750 176.600 0.035 0.000 1.054 46 K CA 1.651 57.974 56.287 0.061 0.000 0.941 46 K CB -0.547 31.995 32.500 0.071 0.000 0.720 46 K HN 0.081 nan 8.250 nan 0.000 0.449 47 V N 1.203 121.116 119.914 -0.001 0.000 2.221 47 V HA -0.293 3.827 4.120 -0.000 0.000 0.244 47 V C 2.032 178.028 176.094 -0.164 0.000 1.043 47 V CA 2.166 64.428 62.300 -0.064 0.000 0.996 47 V CB -0.685 31.068 31.823 -0.117 0.000 0.636 47 V HN 0.229 nan 8.190 nan 0.000 0.454 48 F N 1.255 120.935 119.950 -0.450 0.000 2.085 48 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 48 F C 2.679 178.352 175.800 -0.211 0.000 1.096 48 F CA 2.005 59.741 58.000 -0.440 0.000 1.227 48 F CB -0.469 38.108 39.000 -0.706 0.000 0.983 48 F HN 0.015 nan 8.300 nan 0.000 0.482 49 R N 0.155 120.774 120.500 0.198 0.000 2.136 49 R HA -0.263 4.077 4.340 -0.000 0.000 0.242 49 R C 2.125 178.476 176.300 0.086 0.000 1.131 49 R CA 2.510 58.709 56.100 0.166 0.000 0.937 49 R CB -1.214 29.145 30.300 0.099 0.000 0.863 49 R HN 0.508 nan 8.270 nan 0.000 0.435 50 Q N -0.622 119.188 119.800 0.016 0.000 2.036 50 Q HA 0.061 4.401 4.340 -0.000 0.000 0.195 50 Q C 2.306 178.239 176.000 -0.111 0.000 0.971 50 Q CA 0.975 56.786 55.803 0.014 0.000 0.826 50 Q CB -0.216 28.576 28.738 0.091 0.000 0.896 50 Q HN 0.355 nan 8.270 nan 0.000 0.449 51 A N 1.049 123.600 122.820 -0.448 0.000 1.859 51 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 51 A C 1.267 178.600 177.584 -0.419 0.000 1.209 51 A CA 1.581 53.158 52.037 -0.767 0.000 0.639 51 A CB -0.908 17.514 19.000 -0.963 0.000 0.835 51 A HN 0.407 nan 8.150 nan 0.000 0.450 52 S N -1.861 113.420 115.700 -0.698 0.000 3.387 52 S HA -0.229 4.241 4.470 -0.000 0.000 0.633 52 S C 0.073 174.094 174.600 -0.966 0.000 2.641 52 S CA 0.866 58.479 58.200 -0.978 0.000 2.931 52 S CB -1.779 61.300 63.200 -0.201 0.000 0.327 52 S HN 1.668 nan 8.310 nan 0.000 1.716 53 I N 0.461 120.590 120.570 -0.734 0.000 2.523 53 I HA 0.574 4.744 4.170 -0.000 0.000 0.281 53 I C 0.370 176.038 176.117 -0.748 0.000 1.126 53 I CA -0.552 60.427 61.300 -0.535 0.000 1.187 53 I CB -0.016 37.793 38.000 -0.318 0.000 1.478 53 I HN 0.620 nan 8.210 nan 0.000 0.522 54 H N 2.029 120.898 119.070 -0.334 0.000 3.935 54 H HA 0.277 4.833 4.556 -0.000 0.000 0.261 54 H C -0.336 174.655 175.328 -0.562 0.000 1.102 54 H CA -0.122 55.656 56.048 -0.450 0.000 1.176 54 H CB 0.897 30.262 29.762 -0.661 0.000 1.434 54 H HN 0.568 nan 8.280 nan 0.000 0.778 55 H N 0.799 119.876 119.070 0.012 0.000 2.679 55 H HA 0.269 4.825 4.556 -0.000 0.000 0.360 55 H C 0.053 175.370 175.328 -0.018 0.000 1.105 55 H CA -0.695 55.370 56.048 0.028 0.000 1.196 55 H CB 2.427 32.213 29.762 0.040 0.000 1.636 55 H HN -0.173 nan 8.280 nan 0.000 0.531 56 V N 4.145 124.154 119.914 0.159 0.000 2.694 56 V HA -0.080 4.040 4.120 -0.000 0.000 0.306 56 V C 0.824 176.963 176.094 0.076 0.000 1.054 56 V CA 0.356 62.702 62.300 0.077 0.000 1.161 56 V CB -0.138 31.719 31.823 0.057 0.000 0.916 56 V HN 0.459 nan 8.190 nan 0.000 0.490 57 I N 4.850 125.422 120.570 0.002 0.000 2.412 57 I HA 0.399 4.569 4.170 -0.000 0.000 0.296 57 I C -0.107 175.960 176.117 -0.084 0.000 0.987 57 I CA -0.537 60.743 61.300 -0.033 0.000 1.180 57 I CB 1.704 39.643 38.000 -0.102 0.000 1.340 57 I HN 0.262 nan 8.210 nan 0.000 0.455 58 V N 6.909 126.778 119.914 -0.074 0.000 2.347 58 V HA 0.334 4.454 4.120 -0.000 0.000 0.280 58 V C 0.249 176.248 176.094 -0.158 0.000 1.021 58 V CA -0.574 61.664 62.300 -0.104 0.000 0.847 58 V CB 1.598 33.380 31.823 -0.068 0.000 0.990 58 V HN 0.435 nan 8.190 nan 0.000 0.444 59 L N 5.097 126.193 121.223 -0.211 0.000 2.328 59 L HA 0.355 4.694 4.340 -0.000 0.000 0.280 59 L C 0.647 177.379 176.870 -0.229 0.000 1.111 59 L CA -0.077 54.599 54.840 -0.274 0.000 0.909 59 L CB 0.306 42.154 42.059 -0.353 0.000 1.277 59 L HN 0.668 nan 8.230 nan 0.000 0.433 60 E N 4.304 124.374 120.200 -0.216 0.000 2.159 60 E HA 0.168 4.518 4.350 -0.000 0.000 0.272 60 E C -0.422 175.989 176.600 -0.315 0.000 1.138 60 E CA -0.072 56.199 56.400 -0.217 0.000 0.915 60 E CB 0.716 30.311 29.700 -0.175 0.000 1.028 60 E HN 0.488 nan 8.360 nan 0.000 0.423 61 L N 4.482 125.519 121.223 -0.309 0.000 2.416 61 L HA 0.195 4.535 4.340 -0.000 0.000 0.262 61 L C -1.392 175.246 176.870 -0.388 0.000 1.093 61 L CA -1.946 52.627 54.840 -0.446 0.000 0.801 61 L CB 0.639 42.438 42.059 -0.433 0.000 1.191 61 L HN 0.298 nan 8.230 nan 0.000 0.459 62 P HA -0.085 nan 4.420 nan 0.000 0.225 62 P C -0.451 176.776 177.300 -0.121 0.000 1.148 62 P CA 1.018 63.968 63.100 -0.250 0.000 0.779 62 P CB 0.139 31.716 31.700 -0.205 0.000 0.780 63 D N -1.217 119.116 120.400 -0.112 0.000 2.973 63 D HA 0.311 4.951 4.640 -0.000 0.000 0.263 63 D C 1.565 177.850 176.300 -0.025 0.000 1.266 63 D CA 0.216 54.213 54.000 -0.004 0.000 0.975 63 D CB -0.570 40.295 40.800 0.108 0.000 1.032 63 D HN -0.020 nan 8.370 nan 0.000 0.510 64 G N 1.131 109.901 108.800 -0.049 0.000 4.728 64 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.233 64 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.233 64 G C 0.356 175.216 174.900 -0.068 0.000 1.486 64 G CA 0.225 45.295 45.100 -0.050 0.000 1.349 64 G HN 0.482 nan 8.290 nan 0.000 0.779 65 Q N 0.664 120.435 119.800 -0.049 0.000 3.179 65 Q HA -0.042 4.298 4.340 -0.000 0.000 0.167 65 Q C 0.213 176.161 176.000 -0.086 0.000 1.666 65 Q CA 1.550 57.321 55.803 -0.053 0.000 0.398 65 Q CB -0.828 27.886 28.738 -0.040 0.000 0.820 65 Q HN 1.539 nan 8.270 nan 0.000 0.402 66 S N 2.165 117.821 115.700 -0.073 0.000 2.756 66 S HA 0.682 5.152 4.470 -0.000 0.000 0.303 66 S C -0.595 173.958 174.600 -0.078 0.000 1.135 66 S CA -1.008 57.139 58.200 -0.088 0.000 1.066 66 S CB 1.063 64.216 63.200 -0.078 0.000 1.008 66 S HN 0.330 nan 8.310 nan 0.000 0.482 67 L N 3.862 125.029 121.223 -0.094 0.000 2.325 67 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 67 L C -2.381 174.427 176.870 -0.102 0.000 1.023 67 L CA -2.034 52.756 54.840 -0.083 0.000 0.811 67 L CB 1.378 43.398 42.059 -0.065 0.000 1.249 67 L HN 0.423 nan 8.230 nan 0.000 0.431 68 P HA 0.220 nan 4.420 nan 0.000 0.284 68 P C -0.946 176.285 177.300 -0.116 0.000 1.343 68 P CA -0.265 62.779 63.100 -0.092 0.000 0.826 68 P CB 0.523 32.173 31.700 -0.082 0.000 0.956 69 T N 1.633 116.121 114.554 -0.109 0.000 2.916 69 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 69 T C -0.284 174.409 174.700 -0.012 0.000 1.064 69 T CA -0.921 61.129 62.100 -0.083 0.000 1.011 69 T CB 1.399 70.224 68.868 -0.073 0.000 1.152 69 T HN 0.121 nan 8.240 nan 0.000 0.510 70 L N 0.922 122.185 121.223 0.067 0.000 2.323 70 L HA 0.657 4.997 4.340 -0.000 0.000 0.265 70 L C -0.593 176.443 176.870 0.277 0.000 1.012 70 L CA -1.619 53.301 54.840 0.132 0.000 0.820 70 L CB 2.416 44.538 42.059 0.105 0.000 1.334 70 L HN 0.534 nan 8.230 nan 0.000 0.427 71 V N 1.883 121.937 119.914 0.234 0.000 2.408 71 V HA 0.266 4.386 4.120 -0.000 0.000 0.267 71 V C 0.985 177.177 176.094 0.165 0.000 1.047 71 V CA -0.546 61.894 62.300 0.232 0.000 0.937 71 V CB 0.880 32.870 31.823 0.277 0.000 0.999 71 V HN 0.705 nan 8.190 nan 0.000 0.472 72 R N 2.782 123.371 120.500 0.149 0.000 2.075 72 R HA 0.073 4.413 4.340 -0.000 0.000 0.226 72 R C 0.744 177.119 176.300 0.125 0.000 1.114 72 R CA 0.962 57.150 56.100 0.145 0.000 0.972 72 R CB 0.194 30.566 30.300 0.120 0.000 0.869 72 R HN 0.975 nan 8.270 nan 0.000 0.437 73 Q N -1.425 118.441 119.800 0.110 0.000 2.482 73 Q HA 0.442 4.782 4.340 -0.000 0.000 0.286 73 Q C -1.699 174.346 176.000 0.076 0.000 1.007 73 Q CA -0.780 55.080 55.803 0.095 0.000 0.801 73 Q CB 2.156 30.945 28.738 0.086 0.000 1.455 73 Q HN -0.159 nan 8.270 nan 0.000 0.398 74 V N 2.489 122.437 119.914 0.058 0.000 2.488 74 V HA 0.325 4.445 4.120 -0.000 0.000 0.293 74 V C -1.207 174.882 176.094 -0.009 0.000 1.027 74 V CA -0.880 61.422 62.300 0.003 0.000 0.862 74 V CB 1.779 33.577 31.823 -0.041 0.000 1.008 74 V HN 0.758 nan 8.190 nan 0.000 0.428 75 N N 4.613 123.319 118.700 0.010 0.000 2.520 75 N HA 0.511 5.251 4.740 -0.000 0.000 0.273 75 N C -0.482 175.012 175.510 -0.027 0.000 1.155 75 N CA -0.052 52.998 53.050 0.000 0.000 0.967 75 N CB 0.966 39.463 38.487 0.016 0.000 1.092 75 N HN 0.550 nan 8.380 nan 0.000 0.457 76 L N 0.420 121.625 121.223 -0.031 0.000 2.358 76 L HA 0.330 4.670 4.340 -0.000 0.000 0.268 76 L C 0.673 177.525 176.870 -0.030 0.000 1.032 76 L CA -0.632 54.186 54.840 -0.037 0.000 0.805 76 L CB 0.992 43.028 42.059 -0.037 0.000 1.253 76 L HN 0.444 nan 8.230 nan 0.000 0.452 77 D N 0.212 120.594 120.400 -0.029 0.000 2.587 77 D HA 0.063 4.702 4.640 -0.000 0.000 0.233 77 D C 0.699 176.986 176.300 -0.022 0.000 1.213 77 D CA 0.001 53.986 54.000 -0.025 0.000 0.827 77 D CB 0.218 41.003 40.800 -0.024 0.000 1.006 77 D HN 0.384 nan 8.370 nan 0.000 0.490 78 K N 0.083 120.470 120.400 -0.022 0.000 10.248 78 K HA -0.269 4.051 4.320 -0.000 0.000 0.479 78 K C 0.206 176.796 176.600 -0.016 0.000 0.461 78 K CA 1.797 58.073 56.287 -0.019 0.000 1.712 78 K CB -1.576 30.913 32.500 -0.018 0.000 0.800 78 K HN 0.446 nan 8.250 nan 0.000 1.182 79 R N 4.335 124.825 120.500 -0.015 0.000 2.402 79 R HA 0.185 4.524 4.340 -0.000 0.000 0.331 79 R C -0.097 176.195 176.300 -0.013 0.000 1.040 79 R CA 0.018 56.110 56.100 -0.013 0.000 0.980 79 R CB -0.034 30.259 30.300 -0.012 0.000 0.967 79 R HN 0.299 nan 8.270 nan 0.000 0.440 80 R N 1.816 122.309 120.500 -0.012 0.000 1.238 80 R HA -0.183 4.157 4.340 -0.000 0.000 0.414 80 R C -0.615 175.676 176.300 -0.015 0.000 1.344 80 R CA 0.707 56.801 56.100 -0.011 0.000 1.242 80 R CB -0.711 29.584 30.300 -0.010 0.000 3.546 80 R HN 0.929 nan 8.270 nan 0.000 0.491 81 R N 2.339 122.830 120.500 -0.015 0.000 3.268 81 R HA 0.284 4.624 4.340 -0.000 0.000 0.217 81 R C 0.518 176.803 176.300 -0.024 0.000 1.568 81 R CA -0.234 55.854 56.100 -0.020 0.000 1.322 81 R CB 0.427 30.715 30.300 -0.019 0.000 1.280 81 R HN 0.324 nan 8.270 nan 0.000 0.667 82 R N 2.480 122.965 120.500 -0.025 0.000 2.532 82 R HA 0.372 4.712 4.340 -0.000 0.000 0.295 82 R C -2.301 173.972 176.300 -0.045 0.000 0.968 82 R CA -2.409 53.674 56.100 -0.028 0.000 0.916 82 R CB 1.297 31.586 30.300 -0.019 0.000 1.124 82 R HN 0.248 nan 8.270 nan 0.000 0.463 83 P HA -0.045 nan 4.420 nan 0.000 0.265 83 P C -0.473 176.778 177.300 -0.081 0.000 1.193 83 P CA 0.222 63.264 63.100 -0.096 0.000 0.765 83 P CB 0.952 32.564 31.700 -0.145 0.000 0.823 84 E N 0.916 121.079 120.200 -0.062 0.000 2.132 84 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 84 E C 0.374 176.986 176.600 0.020 0.000 0.951 84 E CA 1.117 57.504 56.400 -0.021 0.000 0.843 84 E CB 0.280 29.977 29.700 -0.005 0.000 0.807 84 E HN 0.612 nan 8.360 nan 0.000 0.467 85 H N -0.635 118.354 119.070 -0.135 0.000 3.123 85 H HA 0.281 4.837 4.556 -0.000 0.000 0.346 85 H C -1.548 173.667 175.328 -0.188 0.000 1.138 85 H CA -0.439 55.525 56.048 -0.139 0.000 1.273 85 H CB 1.095 30.811 29.762 -0.076 0.000 1.926 85 H HN -0.210 nan 8.280 nan 0.000 0.524 86 V N 3.154 122.640 119.914 -0.713 0.000 2.555 86 V HA 0.364 4.484 4.120 -0.000 0.000 0.302 86 V C -0.549 175.143 176.094 -0.670 0.000 1.038 86 V CA -0.884 61.035 62.300 -0.635 0.000 0.887 86 V CB 1.594 32.884 31.823 -0.889 0.000 0.991 86 V HN 0.754 nan 8.190 nan 0.000 0.434 87 D N 2.690 122.868 120.400 -0.370 0.000 2.278 87 D HA 0.633 5.273 4.640 -0.000 0.000 0.245 87 D C -1.084 175.029 176.300 -0.312 0.000 1.052 87 D CA -0.324 53.551 54.000 -0.208 0.000 0.834 87 D CB 1.459 42.377 40.800 0.197 0.000 1.194 87 D HN 0.383 nan 8.370 nan 0.000 0.481 88 F N 1.640 121.533 119.950 -0.095 0.000 2.411 88 F HA 0.321 4.848 4.527 -0.000 0.000 0.352 88 F C -0.331 175.349 175.800 -0.201 0.000 1.123 88 F CA -1.304 56.654 58.000 -0.070 0.000 1.044 88 F CB 1.220 40.210 39.000 -0.016 0.000 1.135 88 F HN 0.314 nan 8.300 nan 0.000 0.461 89 F N 5.037 124.941 119.950 -0.076 0.000 2.391 89 F HA 0.514 5.041 4.527 -0.000 0.000 0.359 89 F C -0.596 175.179 175.800 -0.042 0.000 1.122 89 F CA -1.075 56.820 58.000 -0.174 0.000 1.120 89 F CB 0.743 39.702 39.000 -0.069 0.000 1.142 89 F HN 0.025 nan 8.300 nan 0.000 0.483 90 V N 7.883 127.791 119.914 -0.010 0.000 2.405 90 V HA 0.067 4.187 4.120 -0.000 0.000 0.264 90 V C 0.545 176.368 176.094 -0.452 0.000 1.048 90 V CA -0.347 61.852 62.300 -0.168 0.000 0.966 90 V CB 0.475 32.298 31.823 -0.000 0.000 1.015 90 V HN 0.648 nan 8.190 nan 0.000 0.477 91 L N 4.176 125.135 121.223 -0.440 0.000 2.472 91 L HA 0.319 4.659 4.340 -0.000 0.000 0.260 91 L C 0.962 177.710 176.870 -0.204 0.000 1.209 91 L CA 0.257 54.846 54.840 -0.418 0.000 0.817 91 L CB 0.660 42.554 42.059 -0.274 0.000 1.106 91 L HN 0.715 nan 8.230 nan 0.000 0.479 92 S N -0.751 114.863 115.700 -0.142 0.000 4.359 92 S HA 0.227 4.697 4.470 -0.000 0.000 0.202 92 S C 0.194 174.767 174.600 -0.045 0.000 1.078 92 S CA -0.270 57.897 58.200 -0.055 0.000 1.776 92 S CB 0.547 63.753 63.200 0.011 0.000 0.891 92 S HN 0.820 nan 8.310 nan 0.000 0.780 93 D N -0.111 120.277 120.400 -0.020 0.000 2.486 93 D HA 0.125 4.765 4.640 -0.000 0.000 0.243 93 D C -0.535 175.762 176.300 -0.004 0.000 1.146 93 D CA -0.049 53.941 54.000 -0.016 0.000 0.821 93 D CB 0.094 40.886 40.800 -0.013 0.000 1.201 93 D HN 0.176 nan 8.370 nan 0.000 0.525 94 E N 3.237 123.443 120.200 0.010 0.000 2.442 94 E HA 0.103 4.453 4.350 -0.000 0.000 0.262 94 E C -1.836 174.772 176.600 0.013 0.000 1.004 94 E CA -1.049 55.366 56.400 0.024 0.000 0.928 94 E CB 0.594 30.325 29.700 0.052 0.000 0.937 94 E HN 0.193 nan 8.360 nan 0.000 0.446 95 P HA 0.125 nan 4.420 nan 0.000 0.282 95 P C -0.348 176.974 177.300 0.036 0.000 1.286 95 P CA -0.216 62.893 63.100 0.016 0.000 0.777 95 P CB 0.764 32.472 31.700 0.013 0.000 1.184 96 V N -1.509 118.429 119.914 0.039 0.000 2.963 96 V HA 0.132 4.252 4.120 -0.000 0.000 0.272 96 V C -1.212 174.915 176.094 0.056 0.000 1.559 96 V CA -0.671 61.677 62.300 0.081 0.000 0.959 96 V CB 1.781 33.675 31.823 0.120 0.000 1.202 96 V HN 0.456 nan 8.190 nan 0.000 0.447 97 E N 5.564 125.795 120.200 0.053 0.000 2.414 97 E HA 0.617 4.967 4.350 -0.000 0.000 0.263 97 E C -0.103 176.491 176.600 -0.009 0.000 1.000 97 E CA 0.674 57.065 56.400 -0.014 0.000 0.914 97 E CB 0.851 30.527 29.700 -0.040 0.000 0.948 97 E HN 0.732 nan 8.360 nan 0.000 0.444 98 M N 0.316 119.864 119.600 -0.086 0.000 2.643 98 M HA 0.395 4.875 4.480 -0.000 0.000 0.276 98 M C -1.694 174.543 176.300 -0.105 0.000 1.200 98 M CA -0.946 54.327 55.300 -0.046 0.000 0.863 98 M CB 1.162 33.791 32.600 0.049 0.000 1.711 98 M HN 0.192 nan 8.290 nan 0.000 0.492 99 Y N 0.651 120.984 120.300 0.055 0.000 2.304 99 Y HA 0.673 5.223 4.550 -0.000 0.000 0.328 99 Y C -0.259 175.751 175.900 0.183 0.000 1.123 99 Y CA -0.463 57.701 58.100 0.106 0.000 1.218 99 Y CB 1.627 40.154 38.460 0.112 0.000 1.207 99 Y HN 0.504 nan 8.280 nan 0.000 0.495 100 V N 5.862 125.960 119.914 0.307 0.000 2.531 100 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 100 V C -2.173 174.014 176.094 0.156 0.000 1.034 100 V CA -2.498 59.930 62.300 0.213 0.000 0.865 100 V CB 1.859 33.742 31.823 0.099 0.000 0.995 100 V HN 0.594 nan 8.190 nan 0.000 0.424 101 P HA 0.114 nan 4.420 nan 0.000 0.272 101 P C -0.986 176.348 177.300 0.057 0.000 1.239 101 P CA 0.273 63.317 63.100 -0.092 0.000 0.807 101 P CB 0.445 32.074 31.700 -0.118 0.000 0.951 102 L N -0.547 120.710 121.223 0.056 0.000 2.445 102 L HA 0.529 4.869 4.340 -0.000 0.000 0.262 102 L C 0.155 176.998 176.870 -0.044 0.000 0.974 102 L CA -0.820 54.005 54.840 -0.025 0.000 0.822 102 L CB 2.392 44.339 42.059 -0.187 0.000 1.339 102 L HN 0.211 nan 8.230 nan 0.000 0.409 103 R N 1.458 121.886 120.500 -0.120 0.000 2.460 103 R HA 0.530 4.870 4.340 -0.000 0.000 0.303 103 R C -1.396 174.790 176.300 -0.189 0.000 0.968 103 R CA -0.508 55.522 56.100 -0.117 0.000 0.889 103 R CB 1.759 31.898 30.300 -0.269 0.000 1.123 103 R HN 0.377 nan 8.270 nan 0.000 0.455 104 F N 2.427 122.373 119.950 -0.005 0.000 2.318 104 F HA 0.178 4.705 4.527 -0.000 0.000 0.356 104 F C 0.415 176.219 175.800 0.008 0.000 1.109 104 F CA -0.730 57.280 58.000 0.016 0.000 1.234 104 F CB 1.224 40.234 39.000 0.017 0.000 1.545 104 F HN 0.141 nan 8.300 nan 0.000 0.534 105 V N 3.621 123.594 119.914 0.098 0.000 2.508 105 V HA 0.782 4.902 4.120 -0.000 0.000 0.281 105 V C 0.252 176.394 176.094 0.081 0.000 1.041 105 V CA 0.553 62.896 62.300 0.072 0.000 1.016 105 V CB 0.484 32.336 31.823 0.047 0.000 0.984 105 V HN 0.862 nan 8.190 nan 0.000 0.478 106 G N 3.893 112.734 108.800 0.069 0.000 2.316 106 G HA2 0.073 4.033 3.960 -0.000 0.000 0.468 106 G HA3 0.073 4.033 3.960 -0.000 0.000 0.468 106 G C -0.537 174.395 174.900 0.053 0.000 1.523 106 G CA -0.305 44.830 45.100 0.059 0.000 0.972 106 G HN 0.825 nan 8.290 nan 0.000 0.667 107 T N 3.651 118.228 114.554 0.038 0.000 3.400 107 T HA 0.488 4.838 4.350 -0.000 0.000 0.362 107 T C -1.982 172.736 174.700 0.029 0.000 1.823 107 T CA -0.825 61.292 62.100 0.030 0.000 1.374 107 T CB 0.884 69.764 68.868 0.021 0.000 1.130 107 T HN 0.550 nan 8.240 nan 0.000 0.744 108 P HA 0.190 nan 4.420 nan 0.000 0.264 108 P C 0.198 177.512 177.300 0.023 0.000 1.193 108 P CA -0.252 62.869 63.100 0.034 0.000 0.763 108 P CB 0.408 32.134 31.700 0.042 0.000 0.810 109 A N 2.911 125.744 122.820 0.021 0.000 2.616 109 A HA 0.325 4.645 4.320 -0.000 0.000 0.234 109 A C 1.230 178.822 177.584 0.013 0.000 1.024 109 A CA 0.951 52.998 52.037 0.016 0.000 0.758 109 A CB -1.228 17.782 19.000 0.016 0.000 0.939 109 A HN 1.016 nan 8.150 nan 0.000 0.510 110 G N 0.347 109.152 108.800 0.008 0.000 2.511 110 G HA2 0.276 4.236 3.960 -0.000 0.000 0.205 110 G HA3 0.276 4.236 3.960 -0.000 0.000 0.205 110 G C -0.035 174.866 174.900 0.002 0.000 1.098 110 G CA 0.241 45.343 45.100 0.004 0.000 0.812 110 G HN 2.195 nan 8.290 nan 0.000 0.497 111 V N -1.043 118.873 119.914 0.003 0.000 3.062 111 V HA 0.314 4.434 4.120 -0.000 0.000 0.231 111 V C 1.996 178.092 176.094 0.002 0.000 1.632 111 V CA 1.846 64.148 62.300 0.003 0.000 1.115 111 V CB -0.089 31.738 31.823 0.006 0.000 1.041 111 V HN 0.429 nan 8.190 nan 0.000 0.443 112 R N 2.114 122.616 120.500 0.003 0.000 2.213 112 R HA 0.263 4.603 4.340 -0.000 0.000 0.198 112 R C 1.758 178.059 176.300 0.002 0.000 1.047 112 R CA 2.383 58.485 56.100 0.003 0.000 0.951 112 R CB -1.123 29.179 30.300 0.004 0.000 0.730 112 R HN 0.512 nan 8.270 nan 0.000 0.493 113 A N -0.496 122.325 122.820 0.001 0.000 2.265 113 A HA 0.414 4.734 4.320 -0.000 0.000 0.213 113 A C 0.578 178.162 177.584 -0.001 0.000 1.255 113 A CA 0.867 52.904 52.037 0.000 0.000 0.862 113 A CB -1.023 17.977 19.000 0.000 0.000 0.852 113 A HN 0.744 nan 8.150 nan 0.000 0.484 114 G N -2.534 106.266 108.800 -0.001 0.000 2.270 114 G HA2 0.544 4.504 3.960 -0.000 0.000 0.268 114 G HA3 0.544 4.504 3.960 -0.000 0.000 0.268 114 G C 0.125 175.023 174.900 -0.003 0.000 1.312 114 G CA -0.026 45.072 45.100 -0.003 0.000 1.050 114 G HN 2.322 nan 8.290 nan 0.000 0.474 115 G N -2.596 106.200 108.800 -0.006 0.000 2.453 115 G HA2 0.580 4.540 3.960 -0.000 0.000 0.665 115 G HA3 0.580 4.540 3.960 -0.000 0.000 0.665 115 G C -1.232 173.660 174.900 -0.013 0.000 1.411 115 G CA 0.478 45.573 45.100 -0.008 0.000 0.889 115 G HN 1.876 nan 8.290 nan 0.000 0.651 116 V N 1.854 121.758 119.914 -0.018 0.000 2.711 116 V HA 0.668 4.788 4.120 -0.000 0.000 0.304 116 V C 0.315 176.387 176.094 -0.037 0.000 1.097 116 V CA -0.556 61.727 62.300 -0.027 0.000 0.906 116 V CB 1.568 33.373 31.823 -0.029 0.000 1.015 116 V HN 1.475 nan 8.190 nan 0.000 0.427 117 L N 2.653 123.846 121.223 -0.051 0.000 2.357 117 L HA 0.741 5.081 4.340 -0.000 0.000 0.273 117 L C -0.225 176.580 176.870 -0.108 0.000 1.080 117 L CA 0.187 54.983 54.840 -0.073 0.000 0.803 117 L CB 1.207 43.217 42.059 -0.081 0.000 1.174 117 L HN 0.784 nan 8.230 nan 0.000 0.443 118 Q N 2.419 122.148 119.800 -0.119 0.000 2.454 118 Q HA 0.181 4.521 4.340 -0.000 0.000 0.255 118 Q C -0.710 175.185 176.000 -0.175 0.000 1.034 118 Q CA -0.475 55.254 55.803 -0.123 0.000 0.736 118 Q CB 1.013 29.705 28.738 -0.077 0.000 1.210 118 Q HN 0.838 nan 8.270 nan 0.000 0.500 119 E N 4.394 124.437 120.200 -0.261 0.000 2.710 119 E HA -0.079 4.271 4.350 -0.000 0.000 0.299 119 E C 0.506 177.038 176.600 -0.112 0.000 1.132 119 E CA -0.126 56.073 56.400 -0.334 0.000 1.220 119 E CB -0.116 29.357 29.700 -0.377 0.000 1.058 119 E HN 0.588 nan 8.360 nan 0.000 0.472 120 I N 0.913 121.455 120.570 -0.048 0.000 3.055 120 I HA -0.171 3.999 4.170 -0.000 0.000 0.277 120 I C 0.127 176.281 176.117 0.062 0.000 1.306 120 I CA 1.141 62.444 61.300 0.007 0.000 1.426 120 I CB -2.165 35.859 38.000 0.039 0.000 1.081 120 I HN 0.560 nan 8.210 nan 0.000 0.502 121 H N -1.069 118.040 119.070 0.064 0.000 3.174 121 H HA 0.230 4.786 4.556 -0.000 0.000 0.307 121 H C 0.875 176.320 175.328 0.196 0.000 1.116 121 H CA -0.382 55.745 56.048 0.130 0.000 1.489 121 H CB 1.217 31.081 29.762 0.171 0.000 2.104 121 H HN -0.147 nan 8.280 nan 0.000 0.414 122 R N 1.981 122.652 120.500 0.285 0.000 2.223 122 R HA 0.079 4.419 4.340 -0.000 0.000 0.198 122 R C -0.779 175.680 176.300 0.266 0.000 0.984 122 R CA 1.119 57.374 56.100 0.258 0.000 1.018 122 R CB 0.439 30.817 30.300 0.131 0.000 0.945 122 R HN 0.727 nan 8.270 nan 0.000 0.479 123 D N -0.567 120.036 120.400 0.337 0.000 2.655 123 D HA 0.276 4.916 4.640 -0.000 0.000 0.229 123 D C -0.547 176.001 176.300 0.413 0.000 1.229 123 D CA -0.864 53.326 54.000 0.316 0.000 0.807 123 D CB 1.619 42.656 40.800 0.396 0.000 1.514 123 D HN 0.115 nan 8.370 nan 0.000 0.444 124 I N -1.301 119.428 120.570 0.265 0.000 3.002 124 I HA 0.590 4.760 4.170 -0.000 0.000 0.310 124 I C -1.613 174.559 176.117 0.092 0.000 1.087 124 I CA -1.454 59.941 61.300 0.158 0.000 1.017 124 I CB 2.070 40.020 38.000 -0.083 0.000 1.226 124 I HN 0.512 nan 8.210 nan 0.000 0.443 125 L N 5.582 126.753 121.223 -0.086 0.000 2.264 125 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 125 L C -0.854 175.907 176.870 -0.182 0.000 1.044 125 L CA -0.721 53.905 54.840 -0.358 0.000 0.807 125 L CB 1.378 43.054 42.059 -0.638 0.000 1.192 125 L HN 0.648 nan 8.230 nan 0.000 0.425 126 V N 1.692 121.520 119.914 -0.142 0.000 2.709 126 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 126 V C -0.454 175.600 176.094 -0.066 0.000 1.062 126 V CA -1.159 61.093 62.300 -0.081 0.000 0.901 126 V CB 1.694 33.489 31.823 -0.048 0.000 1.003 126 V HN 0.722 nan 8.190 nan 0.000 0.425 127 K N 2.427 122.799 120.400 -0.047 0.000 2.295 127 K HA 0.750 5.070 4.320 -0.000 0.000 0.270 127 K C -0.866 175.723 176.600 -0.019 0.000 1.011 127 K CA -0.043 56.228 56.287 -0.027 0.000 0.953 127 K CB 1.356 33.846 32.500 -0.017 0.000 0.956 127 K HN 0.938 nan 8.250 nan 0.000 0.477 128 V N 1.459 121.368 119.914 -0.008 0.000 3.216 128 V HA 0.170 4.290 4.120 -0.000 0.000 0.273 128 V C -1.521 174.572 176.094 -0.003 0.000 1.664 128 V CA -0.755 61.540 62.300 -0.008 0.000 1.021 128 V CB 2.113 33.930 31.823 -0.011 0.000 1.250 128 V HN 0.905 nan 8.190 nan 0.000 0.463 129 S N 3.295 118.991 115.700 -0.006 0.000 2.585 129 S HA 0.576 5.046 4.470 -0.000 0.000 0.277 129 S C -1.869 172.723 174.600 -0.012 0.000 1.241 129 S CA -1.102 57.093 58.200 -0.008 0.000 1.041 129 S CB 1.760 64.954 63.200 -0.010 0.000 0.987 129 S HN 0.664 nan 8.310 nan 0.000 0.512 130 P HA -0.058 nan 4.420 nan 0.000 0.221 130 P C 0.947 178.238 177.300 -0.016 0.000 1.145 130 P CA 1.009 64.094 63.100 -0.024 0.000 0.795 130 P CB 0.093 31.765 31.700 -0.046 0.000 0.775 131 R N -0.896 119.594 120.500 -0.017 0.000 2.075 131 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 131 R C 0.535 176.827 176.300 -0.013 0.000 1.126 131 R CA 0.827 56.917 56.100 -0.016 0.000 0.963 131 R CB -0.690 29.600 30.300 -0.017 0.000 0.858 131 R HN 0.235 nan 8.270 nan 0.000 0.435 132 N N 1.477 120.170 118.700 -0.013 0.000 2.678 132 N HA 0.238 4.978 4.740 -0.000 0.000 0.231 132 N C -0.899 174.606 175.510 -0.008 0.000 1.038 132 N CA 0.142 53.183 53.050 -0.015 0.000 0.932 132 N CB 1.196 39.671 38.487 -0.019 0.000 1.176 132 N HN 0.124 nan 8.380 nan 0.000 0.511 133 I N 3.434 124.004 120.570 0.001 0.000 2.563 133 I HA 0.214 4.384 4.170 -0.000 0.000 0.276 133 I C -1.917 174.215 176.117 0.025 0.000 1.074 133 I CA -1.698 59.613 61.300 0.020 0.000 1.124 133 I CB 1.610 39.635 38.000 0.043 0.000 1.225 133 I HN 0.065 nan 8.210 nan 0.000 0.482 134 P HA -0.006 nan 4.420 nan 0.000 0.267 134 P C 0.313 177.634 177.300 0.035 0.000 1.195 134 P CA 0.205 63.278 63.100 -0.045 0.000 0.773 134 P CB 1.145 32.791 31.700 -0.091 0.000 0.837 135 E N -0.105 120.105 120.200 0.017 0.000 2.371 135 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 135 E C 0.224 177.055 176.600 0.386 0.000 1.012 135 E CA 0.550 57.090 56.400 0.232 0.000 0.860 135 E CB -0.089 29.742 29.700 0.219 0.000 0.811 135 E HN 0.562 nan 8.360 nan 0.000 0.502 136 F N -2.405 117.583 119.950 0.063 0.000 3.132 136 F HA 0.395 4.922 4.527 -0.000 0.000 0.331 136 F C -1.873 173.918 175.800 -0.016 0.000 1.108 136 F CA -1.304 56.706 58.000 0.016 0.000 0.858 136 F CB 0.843 39.848 39.000 0.008 0.000 1.420 136 F HN -0.371 nan 8.300 nan 0.000 0.454 137 I N 1.171 121.868 120.570 0.211 0.000 2.647 137 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 137 I C -0.814 175.384 176.117 0.135 0.000 1.078 137 I CA -0.770 60.553 61.300 0.039 0.000 1.048 137 I CB 2.242 40.228 38.000 -0.023 0.000 1.239 137 I HN 0.616 nan 8.210 nan 0.000 0.421 138 E N 3.470 123.703 120.200 0.054 0.000 2.313 138 E HA 0.515 4.865 4.350 -0.000 0.000 0.272 138 E C -1.254 175.281 176.600 -0.109 0.000 1.038 138 E CA -0.587 55.835 56.400 0.036 0.000 0.863 138 E CB 2.379 32.123 29.700 0.072 0.000 1.060 138 E HN 0.196 nan 8.360 nan 0.000 0.402 139 V N 2.449 122.257 119.914 -0.176 0.000 2.531 139 V HA 0.062 4.182 4.120 -0.000 0.000 0.301 139 V C -0.673 175.400 176.094 -0.034 0.000 1.034 139 V CA -0.680 61.510 62.300 -0.183 0.000 0.865 139 V CB 1.743 33.285 31.823 -0.468 0.000 0.995 139 V HN 0.665 nan 8.190 nan 0.000 0.424 140 D N 2.328 122.732 120.400 0.007 0.000 2.325 140 D HA 0.036 4.676 4.640 -0.000 0.000 0.234 140 D C 0.648 176.986 176.300 0.064 0.000 1.122 140 D CA 0.057 54.078 54.000 0.034 0.000 0.850 140 D CB 0.288 41.103 40.800 0.025 0.000 0.921 140 D HN 0.325 nan 8.370 nan 0.000 0.513 141 V N 1.391 121.368 119.914 0.105 0.000 2.644 141 V HA 0.009 4.129 4.120 -0.000 0.000 0.303 141 V C 0.852 177.004 176.094 0.097 0.000 1.058 141 V CA 1.689 64.070 62.300 0.134 0.000 1.228 141 V CB 0.233 32.194 31.823 0.230 0.000 0.861 141 V HN 0.494 nan 8.190 nan 0.000 0.484 142 S N 2.878 118.621 115.700 0.072 0.000 1.707 142 S HA 0.080 4.550 4.470 -0.000 0.000 0.180 142 S C 1.107 175.732 174.600 0.042 0.000 0.716 142 S CA 0.271 58.503 58.200 0.053 0.000 1.700 142 S CB -0.788 62.440 63.200 0.046 0.000 1.074 142 S HN 1.507 nan 8.310 nan 0.000 0.418 143 G N 2.160 110.987 108.800 0.045 0.000 3.518 143 G HA2 0.516 4.476 3.960 -0.000 0.000 0.273 143 G HA3 0.516 4.476 3.960 -0.000 0.000 0.273 143 G C -0.127 174.797 174.900 0.041 0.000 1.199 143 G CA -0.022 45.101 45.100 0.038 0.000 0.899 143 G HN 0.324 nan 8.290 nan 0.000 0.533 144 L N 0.353 121.602 121.223 0.043 0.000 2.325 144 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 144 L C -0.245 176.642 176.870 0.028 0.000 1.023 144 L CA -0.719 54.145 54.840 0.040 0.000 0.811 144 L CB 1.653 43.741 42.059 0.048 0.000 1.249 144 L HN 0.084 nan 8.230 nan 0.000 0.431 145 E N 1.094 121.308 120.200 0.023 0.000 2.370 145 E HA 0.356 4.706 4.350 -0.000 0.000 0.259 145 E C 0.945 177.552 176.600 0.012 0.000 0.947 145 E CA -0.604 55.805 56.400 0.016 0.000 0.809 145 E CB 1.145 30.854 29.700 0.015 0.000 1.300 145 E HN 0.466 nan 8.360 nan 0.000 0.419 146 I N -1.077 119.497 120.570 0.007 0.000 2.730 146 I HA -0.084 4.086 4.170 -0.000 0.000 0.266 146 I C 1.217 177.336 176.117 0.003 0.000 1.228 146 I CA 1.960 63.261 61.300 0.003 0.000 1.445 146 I CB -0.359 37.642 38.000 0.001 0.000 1.102 146 I HN 0.383 nan 8.210 nan 0.000 0.464 147 G N 1.917 110.722 108.800 0.008 0.000 2.473 147 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.212 147 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.212 147 G C 0.537 175.443 174.900 0.010 0.000 1.211 147 G CA 0.824 45.929 45.100 0.009 0.000 0.813 147 G HN 0.601 nan 8.290 nan 0.000 0.541 148 D N -0.568 119.842 120.400 0.017 0.000 2.588 148 D HA 0.538 5.178 4.640 -0.000 0.000 0.268 148 D C -0.062 176.251 176.300 0.023 0.000 1.176 148 D CA -0.057 53.957 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 0.400 nan 8.370 nan 0.000 0.619 149 S N -1.151 114.570 115.700 0.035 0.000 2.752 149 S HA 0.664 5.134 4.470 -0.000 0.000 0.284 149 S C -1.289 173.386 174.600 0.124 0.000 1.189 149 S CA -0.945 57.276 58.200 0.035 0.000 0.835 149 S CB 1.641 64.805 63.200 -0.060 0.000 1.192 149 S HN 0.631 nan 8.310 nan 0.000 0.506 150 L N -0.733 120.601 121.223 0.184 0.000 2.469 150 L HA 0.784 5.124 4.340 -0.000 0.000 0.256 150 L C -0.404 176.753 176.870 0.479 0.000 1.006 150 L CA -0.851 54.229 54.840 0.399 0.000 0.832 150 L CB 0.168 42.356 42.059 0.214 0.000 1.421 150 L HN 1.273 nan 8.230 nan 0.000 0.410 151 H N 0.065 119.169 119.070 0.056 0.000 5.343 151 H HA 0.650 5.206 4.556 -0.000 0.000 0.101 151 H C 1.124 176.465 175.328 0.022 0.000 1.318 151 H CA -0.285 55.792 56.048 0.050 0.000 0.234 151 H CB 0.209 30.003 29.762 0.053 0.000 1.687 151 H HN 0.801 nan 8.280 nan 0.000 0.132 152 A N 0.954 123.767 122.820 -0.012 0.000 3.771 152 A HA -0.339 3.981 4.320 -0.000 0.000 0.960 152 A C 1.369 178.924 177.584 -0.049 0.000 1.208 152 A CA 2.175 54.161 52.037 -0.085 0.000 3.240 152 A CB -1.636 17.238 19.000 -0.211 0.000 1.643 152 A HN 0.708 nan 8.150 nan 0.000 0.993 153 S N 0.102 115.762 115.700 -0.066 0.000 3.266 153 S HA 0.391 4.861 4.470 -0.000 0.000 0.209 153 S C -0.447 174.126 174.600 -0.044 0.000 1.409 153 S CA 0.233 58.405 58.200 -0.046 0.000 1.179 153 S CB -0.973 62.202 63.200 -0.042 0.000 1.218 153 S HN 0.433 nan 8.310 nan 0.000 0.514 154 D N 1.467 121.846 120.400 -0.035 0.000 2.402 154 D HA 0.275 4.915 4.640 -0.000 0.000 0.216 154 D C -0.246 176.044 176.300 -0.017 0.000 1.128 154 D CA 0.070 54.058 54.000 -0.021 0.000 0.833 154 D CB 0.344 41.143 40.800 -0.001 0.000 0.971 154 D HN 0.435 nan 8.370 nan 0.000 0.503 155 L N 0.608 121.814 121.223 -0.027 0.000 2.309 155 L HA 0.330 4.670 4.340 -0.000 0.000 0.282 155 L C 0.692 177.539 176.870 -0.038 0.000 1.036 155 L CA -1.012 53.805 54.840 -0.038 0.000 0.806 155 L CB 1.541 43.573 42.059 -0.044 0.000 1.220 155 L HN -0.234 nan 8.230 nan 0.000 0.429 156 K N 4.085 124.461 120.400 -0.041 0.000 2.245 156 K HA 0.162 4.482 4.320 -0.000 0.000 0.281 156 K C -0.752 175.818 176.600 -0.050 0.000 1.079 156 K CA -0.119 56.143 56.287 -0.042 0.000 1.000 156 K CB -0.081 32.393 32.500 -0.043 0.000 1.038 156 K HN 0.554 nan 8.250 nan 0.000 0.430 157 L N 8.085 129.282 121.223 -0.044 0.000 2.356 157 L HA 0.236 4.576 4.340 -0.000 0.000 0.282 157 L C -1.619 175.224 176.870 -0.046 0.000 1.132 157 L CA -2.084 52.729 54.840 -0.045 0.000 0.923 157 L CB 0.227 42.263 42.059 -0.038 0.000 1.278 157 L HN 0.571 nan 8.230 nan 0.000 0.436 158 P HA -0.012 nan 4.420 nan 0.000 0.271 158 P C -2.508 174.766 177.300 -0.045 0.000 1.212 158 P CA -0.886 62.180 63.100 -0.058 0.000 0.788 158 P CB -0.507 31.147 31.700 -0.076 0.000 0.865 159 P HA 0.147 nan 4.420 nan 0.000 0.266 159 P C 0.950 178.232 177.300 -0.030 0.000 1.215 159 P CA 1.208 64.289 63.100 -0.032 0.000 0.763 159 P CB -0.094 31.588 31.700 -0.030 0.000 0.806 160 G N 1.610 110.395 108.800 -0.025 0.000 2.231 160 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.206 160 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.206 160 G C -0.184 174.703 174.900 -0.022 0.000 0.996 160 G CA -0.380 44.707 45.100 -0.022 0.000 0.645 160 G HN 0.522 nan 8.290 nan 0.000 0.498 161 V N 2.435 122.334 119.914 -0.026 0.000 2.384 161 V HA 0.594 4.714 4.120 -0.000 0.000 0.287 161 V C -0.182 175.896 176.094 -0.027 0.000 1.020 161 V CA -0.232 62.052 62.300 -0.027 0.000 0.850 161 V CB 1.413 33.217 31.823 -0.033 0.000 0.987 161 V HN 0.496 nan 8.190 nan 0.000 0.436 162 E N 6.083 126.267 120.200 -0.026 0.000 2.220 162 E HA 0.511 4.861 4.350 -0.000 0.000 0.256 162 E C -0.479 176.102 176.600 -0.032 0.000 0.881 162 E CA -0.827 55.557 56.400 -0.026 0.000 0.766 162 E CB 1.919 31.606 29.700 -0.021 0.000 1.187 162 E HN 0.686 nan 8.360 nan 0.000 0.419 163 L N 0.751 121.953 121.223 -0.035 0.000 2.462 163 L HA 0.504 4.843 4.340 -0.000 0.000 0.272 163 L C -0.087 176.759 176.870 -0.040 0.000 1.166 163 L CA -0.397 54.418 54.840 -0.042 0.000 0.880 163 L CB 0.610 42.644 42.059 -0.041 0.000 1.142 163 L HN 0.660 nan 8.230 nan 0.000 0.473 164 A N 4.524 127.312 122.820 -0.054 0.000 3.249 164 A HA 0.545 4.865 4.320 -0.000 0.000 0.297 164 A C 0.639 178.197 177.584 -0.044 0.000 1.302 164 A CA -0.434 51.576 52.037 -0.046 0.000 1.074 164 A CB 0.366 19.333 19.000 -0.054 0.000 1.132 164 A HN 0.769 nan 8.150 nan 0.000 0.575 165 V N -0.274 119.624 119.914 -0.027 0.000 3.134 165 V HA 0.084 4.204 4.120 -0.000 0.000 0.222 165 V C 1.725 177.829 176.094 0.017 0.000 1.247 165 V CA 1.742 64.038 62.300 -0.006 0.000 1.281 165 V CB 0.622 32.429 31.823 -0.026 0.000 1.169 165 V HN 0.797 nan 8.190 nan 0.000 0.512 166 S N -1.004 114.703 115.700 0.011 0.000 5.096 166 S HA 0.258 4.728 4.470 -0.000 0.000 0.162 166 S C -2.366 172.240 174.600 0.010 0.000 1.106 166 S CA -0.010 58.203 58.200 0.022 0.000 1.330 166 S CB -0.730 62.496 63.200 0.043 0.000 1.881 166 S HN 0.468 nan 8.310 nan 0.000 0.584 167 P HA 0.836 nan 4.420 nan 0.000 0.305 167 P C -0.657 176.649 177.300 0.010 0.000 1.387 167 P CA 0.046 63.148 63.100 0.004 0.000 0.903 167 P CB 2.155 33.844 31.700 -0.018 0.000 0.979 168 E N 1.235 121.472 120.200 0.061 0.000 2.145 168 E HA -0.019 4.331 4.350 -0.000 0.000 0.199 168 E C -0.010 176.741 176.600 0.252 0.000 1.006 168 E CA 0.117 56.592 56.400 0.124 0.000 1.418 168 E CB -0.576 29.179 29.700 0.092 0.000 3.464 168 E HN 0.466 nan 8.360 nan 0.000 1.000 169 E N 2.167 122.464 120.200 0.162 0.000 2.905 169 E HA -0.019 4.331 4.350 -0.000 0.000 0.240 169 E C -0.301 176.423 176.600 0.207 0.000 0.990 169 E CA 0.779 57.279 56.400 0.167 0.000 0.954 169 E CB 0.081 29.865 29.700 0.140 0.000 0.908 169 E HN 0.200 nan 8.360 nan 0.000 0.532 170 T N 2.769 117.402 114.554 0.132 0.000 2.888 170 T HA 0.165 4.515 4.350 -0.000 0.000 0.301 170 T C 1.402 176.190 174.700 0.148 0.000 1.001 170 T CA 0.082 62.188 62.100 0.010 0.000 1.147 170 T CB 0.473 69.184 68.868 -0.262 0.000 0.931 170 T HN 0.643 nan 8.240 nan 0.000 0.541 171 I N -0.133 120.549 120.570 0.186 0.000 3.708 171 I HA 0.646 4.816 4.170 -0.000 0.000 0.302 171 I C 0.576 176.857 176.117 0.273 0.000 1.255 171 I CA -0.577 60.881 61.300 0.263 0.000 1.362 171 I CB 0.119 38.259 38.000 0.235 0.000 1.100 171 I HN 0.789 nan 8.210 nan 0.000 0.434 172 A N 1.102 124.029 122.820 0.178 0.000 2.582 172 A HA 0.852 5.172 4.320 -0.000 0.000 0.297 172 A C -1.259 176.345 177.584 0.034 0.000 1.059 172 A CA -0.000 52.089 52.037 0.087 0.000 0.705 172 A CB 1.093 20.198 19.000 0.174 0.000 1.279 172 A HN 0.492 nan 8.150 nan 0.000 0.404 173 A N 0.881 123.689 122.820 -0.020 0.000 2.486 173 A HA 0.770 5.090 4.320 -0.000 0.000 0.300 173 A C -1.156 176.411 177.584 -0.029 0.000 1.048 173 A CA -0.506 51.518 52.037 -0.022 0.000 0.696 173 A CB 1.518 20.495 19.000 -0.039 0.000 1.278 173 A HN 1.582 nan 8.150 nan 0.000 0.405 174 V N 2.162 122.067 119.914 -0.014 0.000 2.472 174 V HA 0.645 4.765 4.120 -0.000 0.000 0.290 174 V C 0.026 176.111 176.094 -0.015 0.000 1.037 174 V CA -0.018 62.272 62.300 -0.016 0.000 0.908 174 V CB 1.334 33.155 31.823 -0.002 0.000 0.985 174 V HN 1.296 nan 8.190 nan 0.000 0.454 175 V N 3.605 123.507 119.914 -0.019 0.000 3.130 175 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 175 V C -2.972 173.113 176.094 -0.014 0.000 1.158 175 V CA -2.644 59.646 62.300 -0.017 0.000 1.029 175 V CB 2.186 33.996 31.823 -0.021 0.000 1.057 175 V HN 0.659 nan 8.190 nan 0.000 0.436 176 P HA 0.518 nan 4.420 nan 0.000 0.277 176 P C -2.460 174.833 177.300 -0.011 0.000 1.240 176 P CA -1.036 62.058 63.100 -0.009 0.000 0.798 176 P CB 0.092 31.788 31.700 -0.007 0.000 0.979 177 P HA 0.265 nan 4.420 nan 0.000 0.341 177 P C 0.120 177.414 177.300 -0.009 0.000 1.332 177 P CA 0.200 63.294 63.100 -0.010 0.000 0.769 177 P CB 0.969 32.664 31.700 -0.009 0.000 1.726 178 E N -1.113 119.082 120.200 -0.008 0.000 2.490 178 E HA 0.253 4.603 4.350 -0.000 0.000 0.209 178 E C 0.432 177.028 176.600 -0.006 0.000 0.971 178 E CA 0.764 57.160 56.400 -0.007 0.000 0.988 178 E CB 0.435 30.130 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