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 2wrl_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 AVVPPEDVEK LAEEA 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 0.000 175.895 175.900 -0.008 0.000 1.272 3 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 3 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 4 R N 3.360 123.901 120.500 0.069 0.000 2.437 4 R HA 0.661 5.001 4.340 0.000 0.000 0.310 4 R C -1.518 174.825 176.300 0.071 0.000 0.955 4 R CA -0.825 55.302 56.100 0.046 0.000 0.851 4 R CB 2.130 32.428 30.300 -0.004 0.000 1.161 4 R HN 0.757 nan 8.270 nan 0.000 0.446 5 L N 3.274 124.535 121.223 0.063 0.000 2.617 5 L HA 0.313 4.653 4.340 0.000 0.000 0.259 5 L C -0.775 176.115 176.870 0.034 0.000 0.995 5 L CA -0.738 54.151 54.840 0.082 0.000 0.899 5 L CB 1.657 43.796 42.059 0.135 0.000 1.181 5 L HN 0.408 nan 8.230 nan 0.000 0.437 6 K N 2.415 122.839 120.400 0.039 0.000 2.484 6 K HA 0.299 4.619 4.320 0.000 0.000 0.280 6 K C 0.166 176.780 176.600 0.024 0.000 1.013 6 K CA 0.344 56.616 56.287 -0.025 0.000 1.029 6 K CB 0.857 33.332 32.500 -0.043 0.000 0.902 6 K HN 0.558 nan 8.250 nan 0.000 0.481 7 A N 3.364 126.110 122.820 -0.123 0.000 2.325 7 A HA 0.633 4.953 4.320 0.000 0.000 0.333 7 A C -1.420 176.064 177.584 -0.167 0.000 1.155 7 A CA -0.595 51.407 52.037 -0.058 0.000 0.814 7 A CB 0.512 19.453 19.000 -0.097 0.000 1.206 7 A HN 0.563 nan 8.150 nan 0.000 0.482 8 Y N 0.024 120.125 120.300 -0.332 0.000 2.406 8 Y HA 0.373 4.923 4.550 0.000 0.000 0.340 8 Y C -0.331 175.573 175.900 0.008 0.000 0.975 8 Y CA -1.113 56.778 58.100 -0.348 0.000 1.056 8 Y CB 0.925 38.877 38.460 -0.847 0.000 1.210 8 Y HN 0.625 nan 8.280 nan 0.000 0.448 9 Y N 2.485 122.844 120.300 0.099 0.000 2.411 9 Y HA 0.262 4.812 4.550 0.000 0.000 0.333 9 Y C 0.834 176.887 175.900 0.256 0.000 1.186 9 Y CA -0.682 57.502 58.100 0.140 0.000 1.381 9 Y CB 0.977 39.484 38.460 0.080 0.000 1.273 9 Y HN 0.403 nan 8.280 nan 0.000 0.546 10 R N 2.437 123.137 120.500 0.333 0.000 2.255 10 R HA 0.111 4.451 4.340 0.000 0.000 0.326 10 R C -0.094 176.284 176.300 0.130 0.000 0.986 10 R CA -0.417 55.818 56.100 0.224 0.000 0.847 10 R CB 1.027 31.424 30.300 0.162 0.000 1.111 10 R HN 0.770 nan 8.270 nan 0.000 0.452 11 E N 2.141 122.409 120.200 0.114 0.000 2.046 11 E HA 0.074 4.424 4.350 0.000 0.000 0.190 11 E C 0.546 177.174 176.600 0.048 0.000 0.982 11 E CA 1.152 57.599 56.400 0.079 0.000 0.800 11 E CB 0.298 30.040 29.700 0.071 0.000 0.756 11 E HN 0.868 nan 8.360 nan 0.000 0.449 12 G N 0.236 109.056 108.800 0.033 0.000 2.481 12 G HA2 -0.064 3.896 3.960 0.000 0.000 0.234 12 G HA3 -0.064 3.896 3.960 0.000 0.000 0.234 12 G C -1.025 173.878 174.900 0.005 0.000 2.038 12 G CA -0.755 44.357 45.100 0.020 0.000 0.899 12 G HN -0.026 nan 8.290 nan 0.000 0.543 13 E N 1.516 121.709 120.200 -0.012 0.000 2.267 13 E HA 0.297 4.647 4.350 0.000 0.000 0.248 13 E C -0.100 176.472 176.600 -0.046 0.000 0.899 13 E CA -0.741 55.644 56.400 -0.026 0.000 0.764 13 E CB 1.145 30.827 29.700 -0.030 0.000 1.227 13 E HN 0.481 nan 8.360 nan 0.000 0.421 14 K N 2.576 122.958 120.400 -0.031 0.000 5.502 14 K HA -0.156 4.164 4.320 0.000 0.000 0.379 14 K C -1.811 174.762 176.600 -0.045 0.000 0.908 14 K CA -0.012 56.254 56.287 -0.034 0.000 1.130 14 K CB -0.380 32.096 32.500 -0.039 0.000 1.893 14 K HN 0.374 nan 8.250 nan 0.000 0.379 15 P HA -0.324 nan 4.420 nan 0.000 0.217 15 P C 1.304 178.582 177.300 -0.036 0.000 1.148 15 P CA 2.063 65.150 63.100 -0.022 0.000 0.834 15 P CB 0.143 31.850 31.700 0.011 0.000 0.783 16 S N 0.664 116.345 115.700 -0.033 0.000 2.343 16 S HA -0.087 4.383 4.470 0.000 0.000 0.212 16 S C 2.274 176.841 174.600 -0.055 0.000 1.033 16 S CA 1.271 59.449 58.200 -0.036 0.000 1.004 16 S CB -1.679 61.505 63.200 -0.027 0.000 0.977 16 S HN 0.184 nan 8.310 nan 0.000 0.427 17 A N 2.633 125.419 122.820 -0.057 0.000 1.886 17 A HA -0.263 4.057 4.320 0.000 0.000 0.240 17 A C 2.176 179.701 177.584 -0.099 0.000 1.875 17 A CA 2.522 54.518 52.037 -0.070 0.000 0.760 17 A CB -1.791 17.166 19.000 -0.072 0.000 0.849 17 A HN 0.575 nan 8.150 nan 0.000 0.505 18 L N 0.073 121.206 121.223 -0.151 0.000 1.950 18 L HA -0.312 4.028 4.340 0.000 0.000 0.233 18 L C 2.849 179.636 176.870 -0.139 0.000 1.090 18 L CA 3.004 57.709 54.840 -0.226 0.000 0.809 18 L CB -1.060 40.801 42.059 -0.330 0.000 0.905 18 L HN 0.702 nan 8.230 nan 0.000 0.439 19 R N 0.975 121.414 120.500 -0.101 0.000 2.139 19 R HA -0.214 4.126 4.340 0.000 0.000 0.243 19 R C 1.992 178.265 176.300 -0.045 0.000 1.145 19 R CA 1.818 57.882 56.100 -0.060 0.000 0.976 19 R CB -0.905 29.367 30.300 -0.047 0.000 0.866 19 R HN 0.596 nan 8.270 nan 0.000 0.449 20 R N 0.394 120.866 120.500 -0.047 0.000 2.339 20 R HA 0.153 4.493 4.340 0.000 0.000 0.199 20 R C 1.532 177.812 176.300 -0.033 0.000 1.018 20 R CA 0.939 57.019 56.100 -0.034 0.000 1.036 20 R CB 0.093 30.374 30.300 -0.031 0.000 0.899 20 R HN 0.271 nan 8.270 nan 0.000 0.473 21 A N 0.489 123.282 122.820 -0.045 0.000 2.197 21 A HA 0.405 4.725 4.320 0.000 0.000 0.210 21 A C 1.521 179.089 177.584 -0.027 0.000 1.180 21 A CA 0.411 52.425 52.037 -0.039 0.000 0.846 21 A CB 0.461 19.426 19.000 -0.058 0.000 0.884 21 A HN 0.514 nan 8.150 nan 0.000 0.487 22 G N -0.712 108.071 108.800 -0.028 0.000 2.164 22 G HA2 -0.106 3.854 3.960 0.000 0.000 0.154 22 G HA3 -0.106 3.854 3.960 0.000 0.000 0.154 22 G C -0.202 174.694 174.900 -0.007 0.000 1.014 22 G CA -0.070 45.023 45.100 -0.012 0.000 0.683 22 G HN 0.406 nan 8.290 nan 0.000 0.500 23 K N 0.881 121.270 120.400 -0.020 0.000 2.483 23 K HA 0.514 4.834 4.320 0.000 0.000 0.256 23 K C 0.089 176.695 176.600 0.010 0.000 0.961 23 K CA -0.828 55.473 56.287 0.024 0.000 0.873 23 K CB 2.473 35.032 32.500 0.097 0.000 1.107 23 K HN 0.186 nan 8.250 nan 0.000 0.432 24 L N 5.802 127.022 121.223 -0.004 0.000 2.559 24 L HA 0.118 4.458 4.340 0.000 0.000 0.274 24 L C -2.093 174.774 176.870 -0.005 0.000 1.205 24 L CA -0.944 53.857 54.840 -0.065 0.000 0.907 24 L CB 0.598 42.539 42.059 -0.197 0.000 1.153 24 L HN 0.419 nan 8.230 nan 0.000 0.490 25 P HA 0.532 nan 4.420 nan 0.000 0.281 25 P C -0.755 176.476 177.300 -0.115 0.000 1.264 25 P CA -0.263 62.836 63.100 -0.001 0.000 0.824 25 P CB 2.138 33.819 31.700 -0.032 0.000 1.092 26 G N -1.342 107.382 108.800 -0.126 0.000 2.488 26 G HA2 0.465 4.425 3.960 0.000 0.000 0.301 26 G HA3 0.465 4.425 3.960 0.000 0.000 0.301 26 G C -2.049 172.757 174.900 -0.157 0.000 1.339 26 G CA -0.341 44.531 45.100 -0.380 0.000 0.803 26 G HN 0.542 nan 8.290 nan 0.000 0.482 27 V N -0.184 119.682 119.914 -0.079 0.000 3.007 27 V HA 0.882 5.002 4.120 0.000 0.000 0.311 27 V C -1.144 175.037 176.094 0.144 0.000 1.120 27 V CA -0.719 61.649 62.300 0.113 0.000 0.980 27 V CB 2.064 34.043 31.823 0.261 0.000 1.033 27 V HN 1.333 nan 8.190 nan 0.000 0.429 28 M N 6.075 125.726 119.600 0.085 0.000 2.446 28 M HA 0.893 5.373 4.480 0.000 0.000 0.294 28 M C -1.173 175.124 176.300 -0.005 0.000 1.158 28 M CA -0.294 54.994 55.300 -0.019 0.000 0.899 28 M CB 1.863 34.484 32.600 0.035 0.000 1.687 28 M HN 0.738 nan 8.290 nan 0.000 0.455 29 Y N -1.217 119.193 120.300 0.183 0.000 2.958 29 Y HA 0.897 5.447 4.550 0.000 0.000 0.315 29 Y C -1.269 174.766 175.900 0.225 0.000 1.541 29 Y CA -1.059 57.126 58.100 0.142 0.000 1.087 29 Y CB 0.767 39.270 38.460 0.072 0.000 1.593 29 Y HN 1.139 nan 8.280 nan 0.000 0.446 30 N N -0.994 118.050 118.700 0.573 0.000 3.576 30 N HA 0.066 4.806 4.740 0.000 0.000 0.264 30 N C -0.493 175.134 175.510 0.196 0.000 1.356 30 N CA -0.506 52.845 53.050 0.502 0.000 0.797 30 N CB 0.672 39.415 38.487 0.426 0.000 1.568 30 N HN 0.843 nan 8.380 nan 0.000 0.405 31 R N -0.786 119.744 120.500 0.051 0.000 2.355 31 R HA -0.001 4.339 4.340 0.000 0.000 0.219 31 R C 0.538 176.658 176.300 -0.300 0.000 1.107 31 R CA 1.097 57.085 56.100 -0.187 0.000 1.021 31 R CB -0.557 29.564 30.300 -0.299 0.000 0.852 31 R HN 0.485 nan 8.270 nan 0.000 0.475 32 H N 0.050 119.186 119.070 0.110 0.000 3.977 32 H HA 0.260 4.816 4.556 0.000 0.000 0.161 32 H C -0.053 175.322 175.328 0.077 0.000 1.259 32 H CA -0.202 55.894 56.048 0.079 0.000 1.319 32 H CB -0.464 29.341 29.762 0.073 0.000 1.481 32 H HN 0.029 nan 8.280 nan 0.000 0.404 33 L N 3.156 124.527 121.223 0.247 0.000 2.329 33 L HA 0.318 4.658 4.340 0.000 0.000 0.279 33 L C -0.295 176.664 176.870 0.149 0.000 1.014 33 L CA -0.560 54.371 54.840 0.151 0.000 0.814 33 L CB 1.109 43.232 42.059 0.106 0.000 1.257 33 L HN 0.476 nan 8.230 nan 0.000 0.424 34 N N 3.884 122.658 118.700 0.124 0.000 2.265 34 N HA 0.630 5.370 4.740 0.000 0.000 0.300 34 N C -1.357 174.179 175.510 0.043 0.000 1.148 34 N CA -0.733 52.402 53.050 0.143 0.000 0.772 34 N CB 2.263 40.901 38.487 0.251 0.000 1.434 34 N HN 0.516 nan 8.380 nan 0.000 0.481 35 R N 0.718 121.212 120.500 -0.009 0.000 2.629 35 R HA 0.291 4.631 4.340 0.000 0.000 0.266 35 R C -0.649 175.593 176.300 -0.096 0.000 1.051 35 R CA -0.615 55.413 56.100 -0.120 0.000 0.895 35 R CB 1.888 31.976 30.300 -0.353 0.000 1.246 35 R HN 0.705 nan 8.270 nan 0.000 0.459 36 K N 0.898 121.260 120.400 -0.063 0.000 2.319 36 K HA 0.334 4.654 4.320 0.000 0.000 0.265 36 K C 0.755 177.362 176.600 0.012 0.000 1.000 36 K CA -0.316 55.977 56.287 0.010 0.000 0.943 36 K CB 0.617 33.142 32.500 0.042 0.000 0.950 36 K HN 0.463 nan 8.250 nan 0.000 0.485 37 V N -1.448 118.528 119.914 0.103 0.000 4.247 37 V HA 0.670 4.790 4.120 0.000 0.000 0.311 37 V C -1.837 174.466 176.094 0.348 0.000 1.570 37 V CA -0.863 61.560 62.300 0.207 0.000 0.886 37 V CB 0.861 32.741 31.823 0.094 0.000 1.146 37 V HN 0.998 nan 8.190 nan 0.000 0.470 38 Y N -0.991 119.332 120.300 0.039 0.000 2.660 38 Y HA 0.590 5.140 4.550 0.000 0.000 0.370 38 Y C -1.604 174.279 175.900 -0.028 0.000 1.283 38 Y CA -0.806 57.280 58.100 -0.024 0.000 1.535 38 Y CB 0.182 38.610 38.460 -0.054 0.000 1.391 38 Y HN 1.790 nan 8.280 nan 0.000 0.534 39 V N 1.029 120.920 119.914 -0.038 0.000 2.501 39 V HA 0.415 4.535 4.120 0.000 0.000 0.277 39 V C -0.181 175.896 176.094 -0.027 0.000 1.004 39 V CA -0.527 61.708 62.300 -0.109 0.000 0.862 39 V CB 1.218 33.072 31.823 0.052 0.000 1.035 39 V HN 1.043 nan 8.190 nan 0.000 0.448 40 D N 2.795 123.127 120.400 -0.113 0.000 3.968 40 D HA -0.160 4.480 4.640 0.000 0.000 0.171 40 D C 1.130 177.470 176.300 0.065 0.000 1.016 40 D CA 0.995 54.983 54.000 -0.020 0.000 0.663 40 D CB 0.703 41.474 40.800 -0.049 0.000 1.137 40 D HN 0.671 nan 8.370 nan 0.000 0.571 41 L N 4.468 125.724 121.223 0.055 0.000 1.934 41 L HA -0.305 4.035 4.340 0.000 0.000 0.227 41 L C 2.758 179.733 176.870 0.176 0.000 1.084 41 L CA 1.844 56.747 54.840 0.104 0.000 0.790 41 L CB -0.863 41.233 42.059 0.062 0.000 0.896 41 L HN 0.535 nan 8.230 nan 0.000 0.437 42 V N 0.265 120.249 119.914 0.116 0.000 2.322 42 V HA -0.486 3.634 4.120 0.000 0.000 0.258 42 V C 2.423 178.598 176.094 0.135 0.000 1.102 42 V CA 2.898 65.263 62.300 0.107 0.000 1.106 42 V CB -0.506 31.361 31.823 0.074 0.000 0.784 42 V HN 0.794 nan 8.190 nan 0.000 0.461 43 E N -1.142 119.152 120.200 0.156 0.000 2.024 43 E HA -0.191 4.159 4.350 0.000 0.000 0.190 43 E C 2.249 178.989 176.600 0.232 0.000 0.974 43 E CA 1.163 57.661 56.400 0.164 0.000 0.810 43 E CB -0.855 28.935 29.700 0.151 0.000 0.775 43 E HN 0.604 nan 8.360 nan 0.000 0.453 44 F N 3.108 123.137 119.950 0.132 0.000 2.085 44 F HA -0.324 4.203 4.527 0.000 0.000 0.299 44 F C 1.912 177.844 175.800 0.221 0.000 1.096 44 F CA 2.412 60.528 58.000 0.193 0.000 1.227 44 F CB -0.419 38.703 39.000 0.202 0.000 0.983 44 F HN 0.056 nan 8.300 nan 0.000 0.482 45 D N 0.433 121.109 120.400 0.459 0.000 2.095 45 D HA -0.257 4.383 4.640 0.000 0.000 0.192 45 D C 2.222 178.600 176.300 0.129 0.000 0.990 45 D CA 1.979 56.141 54.000 0.270 0.000 0.836 45 D CB -0.551 40.392 40.800 0.238 0.000 0.979 45 D HN 0.342 nan 8.370 nan 0.000 0.447 46 K N -0.456 120.022 120.400 0.130 0.000 2.366 46 K HA -0.122 4.198 4.320 0.000 0.000 0.202 46 K C 1.799 178.453 176.600 0.089 0.000 1.045 46 K CA 0.769 57.114 56.287 0.097 0.000 0.934 46 K CB 0.090 32.642 32.500 0.087 0.000 0.746 46 K HN 0.092 nan 8.250 nan 0.000 0.470 47 V N -0.116 119.844 119.914 0.078 0.000 2.492 47 V HA -0.120 4.000 4.120 0.000 0.000 0.241 47 V C 1.726 177.817 176.094 -0.004 0.000 1.041 47 V CA 0.987 63.328 62.300 0.069 0.000 1.057 47 V CB -0.424 31.439 31.823 0.067 0.000 0.711 47 V HN 0.242 nan 8.190 nan 0.000 0.468 48 F N 1.502 121.243 119.950 -0.348 0.000 2.146 48 F HA -0.076 4.451 4.527 0.000 0.000 0.298 48 F C 2.569 178.262 175.800 -0.178 0.000 1.096 48 F CA 1.356 59.098 58.000 -0.431 0.000 1.275 48 F CB -0.322 38.181 39.000 -0.829 0.000 1.008 48 F HN -0.050 nan 8.300 nan 0.000 0.480 49 R N 0.361 121.010 120.500 0.249 0.000 2.228 49 R HA -0.234 4.106 4.340 0.000 0.000 0.259 49 R C 1.801 178.196 176.300 0.158 0.000 1.183 49 R CA 1.951 58.170 56.100 0.199 0.000 1.002 49 R CB -0.807 29.567 30.300 0.123 0.000 0.879 49 R HN 0.544 nan 8.270 nan 0.000 0.467 50 Q N -2.407 117.466 119.800 0.122 0.000 2.422 50 Q HA 0.248 4.588 4.340 0.000 0.000 0.255 50 Q C 1.869 177.913 176.000 0.072 0.000 0.864 50 Q CA 0.426 56.305 55.803 0.126 0.000 0.968 50 Q CB 0.404 29.241 28.738 0.165 0.000 1.130 50 Q HN 0.237 nan 8.270 nan 0.000 0.556 51 A N 0.915 123.694 122.820 -0.069 0.000 1.840 51 A HA -0.058 4.262 4.320 0.000 0.000 0.214 51 A C 1.360 178.645 177.584 -0.498 0.000 1.198 51 A CA 1.406 53.206 52.037 -0.396 0.000 0.608 51 A CB -0.416 18.253 19.000 -0.550 0.000 0.839 51 A HN 0.262 nan 8.150 nan 0.000 0.443 52 S N -1.490 113.678 115.700 -0.888 0.000 4.118 52 S HA -0.272 4.198 4.470 0.000 0.000 0.624 52 S C 0.472 174.370 174.600 -1.170 0.000 1.929 52 S CA 1.931 59.443 58.200 -1.147 0.000 4.219 52 S CB -1.838 61.120 63.200 -0.403 0.000 0.206 52 S HN 1.672 nan 8.310 nan 0.000 0.525 53 I N -1.125 118.945 120.570 -0.833 0.000 3.336 53 I HA 0.527 4.697 4.170 0.000 0.000 0.323 53 I C 0.491 176.269 176.117 -0.564 0.000 1.520 53 I CA -0.583 60.363 61.300 -0.590 0.000 0.959 53 I CB 0.310 38.098 38.000 -0.353 0.000 1.463 53 I HN 0.481 nan 8.210 nan 0.000 0.571 54 H N -0.333 118.547 119.070 -0.316 0.000 2.594 54 H HA 0.395 4.951 4.556 0.000 0.000 0.274 54 H C 0.161 175.121 175.328 -0.613 0.000 0.982 54 H CA 0.392 56.186 56.048 -0.423 0.000 1.228 54 H CB 0.436 29.906 29.762 -0.488 0.000 1.447 54 H HN 0.393 nan 8.280 nan 0.000 0.485 55 H N 1.101 120.080 119.070 -0.152 0.000 2.457 55 H HA 0.255 4.811 4.556 0.000 0.000 0.335 55 H C 0.163 175.341 175.328 -0.251 0.000 1.115 55 H CA -0.727 55.202 56.048 -0.199 0.000 1.219 55 H CB 2.283 31.868 29.762 -0.295 0.000 1.471 55 H HN -0.150 nan 8.280 nan 0.000 0.491 56 V N 3.842 123.735 119.914 -0.035 0.000 2.788 56 V HA -0.116 4.004 4.120 0.000 0.000 0.307 56 V C 0.645 176.725 176.094 -0.023 0.000 1.069 56 V CA 0.428 62.706 62.300 -0.037 0.000 1.173 56 V CB -0.223 31.599 31.823 -0.001 0.000 0.925 56 V HN 0.435 nan 8.190 nan 0.000 0.492 57 I N 4.121 124.693 120.570 0.005 0.000 2.406 57 I HA 0.365 4.535 4.170 0.000 0.000 0.290 57 I C -0.142 176.024 176.117 0.081 0.000 0.999 57 I CA -0.048 61.294 61.300 0.070 0.000 1.124 57 I CB 1.883 39.937 38.000 0.090 0.000 1.289 57 I HN 0.300 nan 8.210 nan 0.000 0.441 58 V N 7.178 127.143 119.914 0.085 0.000 2.407 58 V HA 0.353 4.473 4.120 0.000 0.000 0.278 58 V C 0.052 176.151 176.094 0.009 0.000 1.037 58 V CA -0.629 61.695 62.300 0.040 0.000 0.900 58 V CB 1.140 32.985 31.823 0.038 0.000 0.983 58 V HN 0.414 nan 8.190 nan 0.000 0.459 59 L N 5.171 126.375 121.223 -0.031 0.000 2.259 59 L HA 0.430 4.770 4.340 0.000 0.000 0.288 59 L C 0.498 177.323 176.870 -0.075 0.000 1.051 59 L CA -0.195 54.599 54.840 -0.077 0.000 0.824 59 L CB 0.674 42.645 42.059 -0.145 0.000 1.206 59 L HN 0.635 nan 8.230 nan 0.000 0.429 60 E N 5.212 125.362 120.200 -0.084 0.000 1.932 60 E HA 0.228 4.578 4.350 0.000 0.000 0.275 60 E C -0.511 175.982 176.600 -0.178 0.000 1.159 60 E CA -0.229 56.104 56.400 -0.111 0.000 0.905 60 E CB 0.592 30.229 29.700 -0.105 0.000 1.059 60 E HN 0.491 nan 8.360 nan 0.000 0.400 61 L N 3.883 125.003 121.223 -0.172 0.000 2.436 61 L HA 0.159 4.499 4.340 0.000 0.000 0.265 61 L C -1.607 175.061 176.870 -0.335 0.000 1.168 61 L CA -1.940 52.742 54.840 -0.263 0.000 0.815 61 L CB 0.297 42.235 42.059 -0.201 0.000 1.109 61 L HN 0.218 nan 8.230 nan 0.000 0.462 62 P HA -0.036 nan 4.420 nan 0.000 0.269 62 P C -0.485 176.628 177.300 -0.312 0.000 1.376 62 P CA 0.791 63.658 63.100 -0.387 0.000 0.775 62 P CB 0.035 31.482 31.700 -0.421 0.000 1.345 63 D N -1.839 118.392 120.400 -0.281 0.000 2.599 63 D HA 0.169 4.809 4.640 0.000 0.000 0.249 63 D C 1.606 177.832 176.300 -0.123 0.000 1.313 63 D CA 0.132 54.023 54.000 -0.181 0.000 0.815 63 D CB 0.506 41.211 40.800 -0.159 0.000 1.077 63 D HN 0.105 nan 8.370 nan 0.000 0.492 64 G N 1.794 110.512 108.800 -0.136 0.000 2.779 64 G HA2 -0.383 3.577 3.960 0.000 0.000 0.230 64 G HA3 -0.383 3.577 3.960 0.000 0.000 0.230 64 G C 0.526 175.372 174.900 -0.089 0.000 1.243 64 G CA 0.057 45.097 45.100 -0.101 0.000 0.769 64 G HN 0.417 nan 8.290 nan 0.000 0.516 65 Q N 1.106 120.861 119.800 -0.075 0.000 3.002 65 Q HA 0.216 4.556 4.340 0.000 0.000 0.384 65 Q C 0.308 176.275 176.000 -0.056 0.000 1.084 65 Q CA 1.072 56.846 55.803 -0.048 0.000 1.189 65 Q CB -0.002 28.722 28.738 -0.023 0.000 1.072 65 Q HN 1.032 nan 8.270 nan 0.000 0.443 66 S N 2.324 118.001 115.700 -0.039 0.000 2.259 66 S HA 0.453 4.923 4.470 0.000 0.000 0.181 66 S C -0.687 173.901 174.600 -0.020 0.000 1.589 66 S CA -0.878 57.300 58.200 -0.037 0.000 1.234 66 S CB 0.340 63.518 63.200 -0.037 0.000 1.119 66 S HN 0.299 nan 8.310 nan 0.000 0.458 67 L N 3.010 124.223 121.223 -0.015 0.000 2.418 67 L HA 0.608 4.948 4.340 0.000 0.000 0.265 67 L C -2.149 174.721 176.870 -0.001 0.000 1.143 67 L CA -1.757 53.081 54.840 -0.003 0.000 0.809 67 L CB 0.046 42.109 42.059 0.008 0.000 1.124 67 L HN 0.350 nan 8.230 nan 0.000 0.456 68 P HA 0.374 nan 4.420 nan 0.000 0.301 68 P C -1.131 176.166 177.300 -0.004 0.000 1.338 68 P CA -0.340 62.761 63.100 0.002 0.000 0.834 68 P CB 1.555 33.251 31.700 -0.007 0.000 0.967 69 T N 0.794 115.361 114.554 0.022 0.000 2.792 69 T HA 0.680 5.030 4.350 0.000 0.000 0.303 69 T C -0.963 173.764 174.700 0.046 0.000 1.310 69 T CA -0.838 61.286 62.100 0.041 0.000 1.007 69 T CB 1.069 70.028 68.868 0.153 0.000 1.335 69 T HN 0.182 nan 8.240 nan 0.000 0.504 70 L N 1.269 122.514 121.223 0.036 0.000 2.386 70 L HA 0.584 4.924 4.340 0.000 0.000 0.271 70 L C -0.458 176.404 176.870 -0.014 0.000 0.993 70 L CA -1.501 53.329 54.840 -0.016 0.000 0.819 70 L CB 2.480 44.505 42.059 -0.056 0.000 1.294 70 L HN 0.600 nan 8.230 nan 0.000 0.414 71 V N 3.674 123.513 119.914 -0.125 0.000 2.425 71 V HA 0.087 4.207 4.120 0.000 0.000 0.276 71 V C 1.165 177.190 176.094 -0.115 0.000 1.017 71 V CA -0.149 62.017 62.300 -0.223 0.000 1.062 71 V CB 0.463 32.174 31.823 -0.186 0.000 0.997 71 V HN 0.708 nan 8.190 nan 0.000 0.476 72 R N 2.587 123.034 120.500 -0.088 0.000 2.173 72 R HA 0.173 4.513 4.340 0.000 0.000 0.208 72 R C 0.674 176.966 176.300 -0.013 0.000 1.035 72 R CA 0.581 56.667 56.100 -0.022 0.000 1.004 72 R CB 0.236 30.558 30.300 0.035 0.000 0.917 72 R HN 0.874 nan 8.270 nan 0.000 0.462 73 Q N -0.702 119.090 119.800 -0.013 0.000 2.482 73 Q HA 0.438 4.778 4.340 0.000 0.000 0.286 73 Q C -1.885 174.145 176.000 0.050 0.000 1.007 73 Q CA -0.615 55.208 55.803 0.034 0.000 0.801 73 Q CB 2.586 31.358 28.738 0.057 0.000 1.455 73 Q HN -0.135 nan 8.270 nan 0.000 0.398 74 V N 2.968 122.923 119.914 0.067 0.000 2.624 74 V HA 0.298 4.418 4.120 0.000 0.000 0.294 74 V C -1.420 174.695 176.094 0.036 0.000 1.077 74 V CA -0.974 61.366 62.300 0.066 0.000 0.905 74 V CB 1.771 33.632 31.823 0.064 0.000 1.025 74 V HN 0.770 nan 8.190 nan 0.000 0.440 75 N N 4.396 123.121 118.700 0.041 0.000 2.458 75 N HA 0.570 5.310 4.740 0.000 0.000 0.270 75 N C -0.300 175.208 175.510 -0.003 0.000 1.102 75 N CA -0.225 52.828 53.050 0.004 0.000 0.967 75 N CB 1.106 39.577 38.487 -0.026 0.000 1.078 75 N HN 0.589 nan 8.380 nan 0.000 0.471 76 L N 0.731 121.946 121.223 -0.013 0.000 2.456 76 L HA 0.145 4.485 4.340 0.000 0.000 0.257 76 L C 1.388 178.249 176.870 -0.016 0.000 1.162 76 L CA -0.366 54.462 54.840 -0.019 0.000 0.808 76 L CB 0.510 42.557 42.059 -0.020 0.000 1.136 76 L HN 0.513 nan 8.230 nan 0.000 0.466 77 D N 0.064 120.454 120.400 -0.016 0.000 2.392 77 D HA -0.140 4.500 4.640 0.000 0.000 0.228 77 D C 0.963 177.257 176.300 -0.011 0.000 1.003 77 D CA 0.658 54.650 54.000 -0.013 0.000 0.917 77 D CB 0.310 41.103 40.800 -0.012 0.000 0.890 77 D HN 0.469 nan 8.370 nan 0.000 0.532 78 K N -1.057 119.336 120.400 -0.012 0.000 9.188 78 K HA -0.270 4.050 4.320 0.000 0.000 0.503 78 K C 0.242 176.837 176.600 -0.008 0.000 0.367 78 K CA 1.972 58.253 56.287 -0.010 0.000 1.958 78 K CB -1.696 30.797 32.500 -0.011 0.000 0.698 78 K HN 0.478 nan 8.250 nan 0.000 1.029 79 R N 2.452 122.947 120.500 -0.008 0.000 2.335 79 R HA 0.512 4.852 4.340 0.000 0.000 0.302 79 R C -0.549 175.748 176.300 -0.005 0.000 1.147 79 R CA -0.716 55.380 56.100 -0.006 0.000 1.111 79 R CB 1.041 31.338 30.300 -0.005 0.000 1.122 79 R HN 0.198 nan 8.270 nan 0.000 0.557 80 R N 2.506 123.004 120.500 -0.004 0.000 2.591 80 R HA -0.091 4.249 4.340 0.000 0.000 0.306 80 R C -0.640 175.657 176.300 -0.005 0.000 1.014 80 R CA 0.241 56.339 56.100 -0.003 0.000 0.616 80 R CB -1.089 29.210 30.300 -0.002 0.000 1.598 80 R HN 1.013 nan 8.270 nan 0.000 0.400 81 R N 0.961 121.457 120.500 -0.007 0.000 3.651 81 R HA -0.143 4.197 4.340 0.000 0.000 0.201 81 R C -0.201 176.093 176.300 -0.011 0.000 0.627 81 R CA 1.019 57.112 56.100 -0.012 0.000 0.952 81 R CB 0.088 30.380 30.300 -0.013 0.000 1.005 81 R HN 0.519 nan 8.270 nan 0.000 0.327 82 R N 4.113 124.604 120.500 -0.016 0.000 2.772 82 R HA 0.232 4.572 4.340 0.000 0.000 0.288 82 R C -2.758 173.527 176.300 -0.026 0.000 1.365 82 R CA -1.754 54.338 56.100 -0.014 0.000 1.023 82 R CB 1.691 31.986 30.300 -0.009 0.000 1.261 82 R HN 0.390 nan 8.270 nan 0.000 0.422 83 P HA -0.095 nan 4.420 nan 0.000 0.263 83 P C -0.297 176.968 177.300 -0.059 0.000 1.168 83 P CA 0.562 63.624 63.100 -0.063 0.000 0.759 83 P CB 0.632 32.268 31.700 -0.106 0.000 0.782 84 E N 0.534 120.718 120.200 -0.026 0.000 2.465 84 E HA 0.040 4.390 4.350 0.000 0.000 0.209 84 E C 0.239 176.882 176.600 0.071 0.000 0.951 84 E CA 0.183 56.586 56.400 0.005 0.000 0.997 84 E CB 0.434 30.143 29.700 0.016 0.000 1.025 84 E HN 0.542 nan 8.360 nan 0.000 0.500 85 H N -0.577 118.446 119.070 -0.078 0.000 3.081 85 H HA 0.263 4.819 4.556 0.000 0.000 0.322 85 H C -1.989 173.301 175.328 -0.063 0.000 1.266 85 H CA -0.445 55.572 56.048 -0.052 0.000 1.279 85 H CB 1.111 30.862 29.762 -0.018 0.000 1.954 85 H HN -0.161 nan 8.280 nan 0.000 0.530 86 V N 3.236 122.986 119.914 -0.274 0.000 2.841 86 V HA 0.314 4.434 4.120 0.000 0.000 0.310 86 V C -0.846 175.147 176.094 -0.169 0.000 1.090 86 V CA -0.864 61.357 62.300 -0.131 0.000 0.930 86 V CB 2.115 33.807 31.823 -0.219 0.000 1.014 86 V HN 0.703 nan 8.190 nan 0.000 0.425 87 D N 2.753 123.077 120.400 -0.126 0.000 2.308 87 D HA 0.639 5.279 4.640 0.000 0.000 0.242 87 D C -1.088 174.951 176.300 -0.436 0.000 1.059 87 D CA 0.013 53.946 54.000 -0.111 0.000 0.830 87 D CB 1.455 42.321 40.800 0.110 0.000 1.161 87 D HN 0.315 nan 8.370 nan 0.000 0.494 88 F N 2.083 121.858 119.950 -0.292 0.000 2.361 88 F HA 0.294 4.821 4.527 0.000 0.000 0.364 88 F C 0.077 175.722 175.800 -0.257 0.000 1.117 88 F CA -1.021 56.868 58.000 -0.184 0.000 1.071 88 F CB 0.692 39.641 39.000 -0.085 0.000 1.188 88 F HN 0.286 nan 8.300 nan 0.000 0.464 89 F N 4.704 124.542 119.950 -0.187 0.000 2.471 89 F HA 0.377 4.904 4.527 0.000 0.000 0.365 89 F C -0.126 175.671 175.800 -0.004 0.000 1.095 89 F CA -0.905 57.032 58.000 -0.105 0.000 1.174 89 F CB 0.492 39.489 39.000 -0.004 0.000 1.105 89 F HN 0.023 nan 8.300 nan 0.000 0.535 90 V N 8.044 128.110 119.914 0.254 0.000 2.470 90 V HA 0.014 4.134 4.120 0.000 0.000 0.276 90 V C 0.439 176.390 176.094 -0.238 0.000 1.040 90 V CA -0.376 61.941 62.300 0.028 0.000 1.008 90 V CB 0.892 32.777 31.823 0.104 0.000 0.990 90 V HN 0.622 nan 8.190 nan 0.000 0.477 91 L N 4.590 125.662 121.223 -0.251 0.000 2.416 91 L HA 0.227 4.567 4.340 0.000 0.000 0.272 91 L C 0.916 177.689 176.870 -0.161 0.000 1.161 91 L CA 0.841 55.499 54.840 -0.303 0.000 0.845 91 L CB 1.258 43.198 42.059 -0.197 0.000 1.119 91 L HN 0.798 nan 8.230 nan 0.000 0.464 92 S N 0.254 115.862 115.700 -0.153 0.000 4.400 92 S HA 0.236 4.706 4.470 0.000 0.000 0.209 92 S C -0.245 174.332 174.600 -0.038 0.000 1.056 92 S CA -0.146 58.023 58.200 -0.052 0.000 1.814 92 S CB 0.629 63.827 63.200 -0.004 0.000 0.808 92 S HN 0.836 nan 8.310 nan 0.000 0.749 93 D N 0.999 121.391 120.400 -0.012 0.000 2.819 93 D HA 0.275 4.915 4.640 0.000 0.000 0.326 93 D C -0.868 175.431 176.300 -0.001 0.000 1.408 93 D CA -0.129 53.867 54.000 -0.006 0.000 0.811 93 D CB -0.053 40.752 40.800 0.008 0.000 1.148 93 D HN 0.303 nan 8.370 nan 0.000 0.457 94 E N 1.287 121.479 120.200 -0.013 0.000 2.293 94 E HA 0.374 4.724 4.350 0.000 0.000 0.270 94 E C -2.697 173.896 176.600 -0.012 0.000 0.879 94 E CA -2.204 54.196 56.400 -0.000 0.000 0.756 94 E CB 2.591 32.301 29.700 0.017 0.000 1.208 94 E HN -0.018 nan 8.360 nan 0.000 0.428 95 P HA -0.029 nan 4.420 nan 0.000 0.267 95 P C -0.794 176.512 177.300 0.011 0.000 1.209 95 P CA 0.055 63.155 63.100 0.001 0.000 0.763 95 P CB 0.758 32.465 31.700 0.010 0.000 0.816 96 V N 4.327 124.239 119.914 -0.003 0.000 2.444 96 V HA 0.167 4.287 4.120 0.000 0.000 0.294 96 V C -0.227 175.892 176.094 0.041 0.000 1.022 96 V CA -0.872 61.444 62.300 0.028 0.000 0.850 96 V CB 1.342 33.142 31.823 -0.040 0.000 0.992 96 V HN 0.395 nan 8.190 nan 0.000 0.426 97 E N 7.246 127.488 120.200 0.071 0.000 2.491 97 E HA 0.293 4.643 4.350 0.000 0.000 0.250 97 E C -0.026 176.597 176.600 0.038 0.000 1.061 97 E CA 0.556 56.995 56.400 0.065 0.000 0.942 97 E CB 0.239 29.983 29.700 0.074 0.000 0.957 97 E HN 0.733 nan 8.360 nan 0.000 0.480 98 M N 0.774 120.402 119.600 0.047 0.000 2.667 98 M HA 0.465 4.945 4.480 0.000 0.000 0.286 98 M C -1.381 175.033 176.300 0.190 0.000 1.270 98 M CA -0.831 54.475 55.300 0.010 0.000 0.826 98 M CB 1.716 34.318 32.600 0.003 0.000 1.743 98 M HN 0.322 nan 8.290 nan 0.000 0.460 99 Y N 1.381 121.726 120.300 0.074 0.000 2.477 99 Y HA 0.530 5.080 4.550 0.000 0.000 0.349 99 Y C -0.486 175.483 175.900 0.114 0.000 0.977 99 Y CA -1.314 56.847 58.100 0.102 0.000 1.214 99 Y CB 1.122 39.670 38.460 0.146 0.000 1.124 99 Y HN 0.369 nan 8.280 nan 0.000 0.521 100 V N 6.458 126.467 119.914 0.158 0.000 2.481 100 V HA 0.242 4.362 4.120 0.000 0.000 0.286 100 V C -1.906 174.102 176.094 -0.143 0.000 1.042 100 V CA -2.211 60.082 62.300 -0.012 0.000 0.928 100 V CB 1.253 33.060 31.823 -0.027 0.000 0.986 100 V HN 0.582 nan 8.190 nan 0.000 0.462 101 P HA 0.288 nan 4.420 nan 0.000 0.274 101 P C -1.194 175.988 177.300 -0.196 0.000 1.246 101 P CA -0.236 62.655 63.100 -0.347 0.000 0.795 101 P CB 1.094 32.514 31.700 -0.467 0.000 1.006 102 L N 1.472 122.515 121.223 -0.300 0.000 2.376 102 L HA 0.467 4.807 4.340 0.000 0.000 0.275 102 L C 0.804 177.322 176.870 -0.587 0.000 0.987 102 L CA -0.692 53.924 54.840 -0.373 0.000 0.828 102 L CB 2.257 44.047 42.059 -0.449 0.000 1.249 102 L HN 0.343 nan 8.230 nan 0.000 0.409 103 R N 3.200 123.512 120.500 -0.312 0.000 2.296 103 R HA 0.315 4.655 4.340 0.000 0.000 0.327 103 R C -1.083 175.121 176.300 -0.160 0.000 1.137 103 R CA -0.658 55.255 56.100 -0.312 0.000 1.020 103 R CB 0.270 30.437 30.300 -0.223 0.000 1.110 103 R HN 0.290 nan 8.270 nan 0.000 0.499 104 F N 4.103 124.027 119.950 -0.043 0.000 2.494 104 F HA 0.101 4.628 4.527 0.000 0.000 0.351 104 F C 0.593 176.376 175.800 -0.029 0.000 1.205 104 F CA -0.314 57.671 58.000 -0.024 0.000 1.125 104 F CB 0.449 39.436 39.000 -0.021 0.000 1.268 104 F HN 0.075 nan 8.300 nan 0.000 0.593 105 V N 3.036 123.041 119.914 0.152 0.000 2.667 105 V HA 0.913 5.033 4.120 0.000 0.000 0.308 105 V C 0.034 176.168 176.094 0.067 0.000 1.048 105 V CA -0.075 62.273 62.300 0.079 0.000 0.928 105 V CB 1.376 33.230 31.823 0.051 0.000 1.004 105 V HN 0.996 nan 8.190 nan 0.000 0.444 106 G N 3.585 112.411 108.800 0.044 0.000 3.190 106 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 106 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 106 G C -0.343 174.571 174.900 0.022 0.000 1.033 106 G CA -0.295 44.823 45.100 0.030 0.000 0.797 106 G HN 1.144 nan 8.290 nan 0.000 0.567 107 T N 6.158 120.720 114.554 0.013 0.000 2.761 107 T HA 0.409 4.759 4.350 0.000 0.000 0.287 107 T C -0.391 174.308 174.700 -0.002 0.000 0.931 107 T CA 0.341 62.445 62.100 0.005 0.000 1.164 107 T CB 1.059 69.929 68.868 0.004 0.000 0.876 107 T HN 0.663 nan 8.240 nan 0.000 0.534 108 P HA 0.192 nan 4.420 nan 0.000 0.327 108 P C 0.674 177.964 177.300 -0.017 0.000 1.342 108 P CA -0.183 62.905 63.100 -0.020 0.000 0.761 108 P CB 0.614 32.291 31.700 -0.039 0.000 1.675 109 A N -1.122 121.685 122.820 -0.022 0.000 2.014 109 A HA 0.219 4.539 4.320 0.000 0.000 0.210 109 A C 2.182 179.756 177.584 -0.018 0.000 1.188 109 A CA 0.988 53.015 52.037 -0.017 0.000 0.731 109 A CB -1.454 17.535 19.000 -0.017 0.000 0.858 109 A HN 0.571 nan 8.150 nan 0.000 0.464 110 G N -0.324 108.462 108.800 -0.024 0.000 2.687 110 G HA2 0.197 4.157 3.960 0.000 0.000 0.209 110 G HA3 0.197 4.157 3.960 0.000 0.000 0.209 110 G C 0.146 175.036 174.900 -0.017 0.000 1.146 110 G CA 1.023 46.110 45.100 -0.023 0.000 0.787 110 G HN 0.350 nan 8.290 nan 0.000 0.532 111 V N 0.202 120.108 119.914 -0.014 0.000 2.340 111 V HA 0.655 4.775 4.120 0.000 0.000 0.277 111 V C 0.585 176.675 176.094 -0.007 0.000 1.017 111 V CA -0.805 61.489 62.300 -0.010 0.000 0.820 111 V CB 1.020 32.838 31.823 -0.008 0.000 1.028 111 V HN 0.276 nan 8.190 nan 0.000 0.436 112 R N 2.387 122.884 120.500 -0.006 0.000 1.617 112 R HA -0.065 4.275 4.340 0.000 0.000 0.362 112 R C 0.830 177.127 176.300 -0.005 0.000 0.202 112 R CA 1.084 57.181 56.100 -0.005 0.000 1.436 112 R CB -1.196 29.102 30.300 -0.005 0.000 1.815 112 R HN 0.670 nan 8.270 nan 0.000 0.203 113 A N -0.043 122.773 122.820 -0.007 0.000 1.999 113 A HA 0.645 4.965 4.320 0.000 0.000 0.200 113 A C 0.939 178.519 177.584 -0.007 0.000 1.363 113 A CA 1.659 53.691 52.037 -0.007 0.000 0.844 113 A CB 0.555 19.549 19.000 -0.009 0.000 0.954 113 A HN 0.894 nan 8.150 nan 0.000 0.481 114 G N -2.357 106.438 108.800 -0.009 0.000 2.298 114 G HA2 0.506 4.466 3.960 0.000 0.000 0.309 114 G HA3 0.506 4.466 3.960 0.000 0.000 0.309 114 G C 0.688 175.582 174.900 -0.011 0.000 1.279 114 G CA 0.209 45.304 45.100 -0.008 0.000 1.042 114 G HN 2.352 nan 8.290 nan 0.000 0.480 115 G N -2.519 106.274 108.800 -0.011 0.000 2.785 115 G HA2 0.386 4.346 3.960 0.000 0.000 0.685 115 G HA3 0.386 4.346 3.960 0.000 0.000 0.685 115 G C -0.354 174.536 174.900 -0.017 0.000 1.480 115 G CA 0.361 45.452 45.100 -0.014 0.000 0.915 115 G HN 1.954 nan 8.290 nan 0.000 0.576 116 V N 1.775 121.677 119.914 -0.020 0.000 2.914 116 V HA 0.682 4.802 4.120 0.000 0.000 0.314 116 V C 0.474 176.544 176.094 -0.039 0.000 1.084 116 V CA -1.015 61.271 62.300 -0.024 0.000 0.963 116 V CB 1.840 33.654 31.823 -0.014 0.000 1.025 116 V HN 1.014 nan 8.190 nan 0.000 0.432 117 L N 2.808 124.000 121.223 -0.051 0.000 2.410 117 L HA 0.296 4.636 4.340 0.000 0.000 0.273 117 L C 0.198 177.017 176.870 -0.086 0.000 1.144 117 L CA 0.862 55.645 54.840 -0.095 0.000 0.863 117 L CB 0.582 42.573 42.059 -0.112 0.000 1.140 117 L HN 0.811 nan 8.230 nan 0.000 0.463 118 Q N 3.952 123.687 119.800 -0.107 0.000 2.394 118 Q HA 0.184 4.524 4.340 0.000 0.000 0.259 118 Q C -0.261 175.687 176.000 -0.087 0.000 1.021 118 Q CA -0.445 55.320 55.803 -0.063 0.000 0.805 118 Q CB 0.808 29.523 28.738 -0.037 0.000 1.226 118 Q HN 0.696 nan 8.270 nan 0.000 0.476 119 E N 5.525 125.720 120.200 -0.008 0.000 2.614 119 E HA -0.050 4.300 4.350 0.000 0.000 0.321 119 E C 0.541 177.239 176.600 0.163 0.000 1.354 119 E CA -0.200 56.281 56.400 0.136 0.000 1.469 119 E CB -0.082 29.867 29.700 0.416 0.000 1.197 119 E HN 0.669 nan 8.360 nan 0.000 0.497 120 I N 0.897 121.518 120.570 0.085 0.000 2.576 120 I HA -0.263 3.907 4.170 0.000 0.000 0.263 120 I C 0.683 176.912 176.117 0.186 0.000 1.183 120 I CA 1.676 63.036 61.300 0.099 0.000 1.432 120 I CB -1.616 36.426 38.000 0.070 0.000 1.100 120 I HN 0.639 nan 8.210 nan 0.000 0.452 121 H N -0.451 118.686 119.070 0.113 0.000 3.455 121 H HA 0.165 4.721 4.556 0.000 0.000 0.351 121 H C 0.921 176.320 175.328 0.118 0.000 1.554 121 H CA -0.330 55.764 56.048 0.076 0.000 1.639 121 H CB 0.586 30.368 29.762 0.033 0.000 2.324 121 H HN 0.101 nan 8.280 nan 0.000 0.399 122 R N 1.690 122.338 120.500 0.247 0.000 2.146 122 R HA 0.122 4.462 4.340 0.000 0.000 0.206 122 R C -0.509 175.756 176.300 -0.057 0.000 1.049 122 R CA 0.248 56.363 56.100 0.025 0.000 1.029 122 R CB 0.180 30.457 30.300 -0.038 0.000 0.949 122 R HN 0.196 nan 8.270 nan 0.000 0.471 123 D N 2.873 123.311 120.400 0.063 0.000 2.508 123 D HA 0.158 4.798 4.640 0.000 0.000 0.224 123 D C -0.161 176.040 176.300 -0.165 0.000 1.171 123 D CA -0.100 53.918 54.000 0.031 0.000 1.006 123 D CB 0.376 41.263 40.800 0.145 0.000 1.073 123 D HN 0.365 nan 8.370 nan 0.000 0.513 124 I N -1.061 119.357 120.570 -0.253 0.000 2.474 124 I HA 0.298 4.468 4.170 0.000 0.000 0.287 124 I C -0.039 176.029 176.117 -0.082 0.000 1.048 124 I CA -1.161 59.925 61.300 -0.357 0.000 1.383 124 I CB 0.798 38.608 38.000 -0.318 0.000 1.412 124 I HN -0.018 nan 8.210 nan 0.000 0.531 125 L N 8.368 129.578 121.223 -0.021 0.000 2.416 125 L HA 0.575 4.915 4.340 0.000 0.000 0.272 125 L C -0.025 176.938 176.870 0.154 0.000 1.161 125 L CA 0.299 55.307 54.840 0.281 0.000 0.845 125 L CB 1.092 43.370 42.059 0.366 0.000 1.119 125 L HN 0.710 nan 8.230 nan 0.000 0.464 126 V N 1.976 121.987 119.914 0.161 0.000 3.181 126 V HA 0.727 4.847 4.120 0.000 0.000 0.307 126 V C -1.240 174.899 176.094 0.076 0.000 1.310 126 V CA -1.037 61.314 62.300 0.086 0.000 1.067 126 V CB 1.917 33.772 31.823 0.052 0.000 1.081 126 V HN 0.927 nan 8.190 nan 0.000 0.453 127 K N 0.619 121.048 120.400 0.048 0.000 2.615 127 K HA 0.799 5.119 4.320 0.000 0.000 0.249 127 K C -2.065 174.548 176.600 0.021 0.000 0.977 127 K CA -0.298 56.011 56.287 0.038 0.000 0.833 127 K CB 2.207 34.733 32.500 0.042 0.000 1.208 127 K HN 1.236 nan 8.250 nan 0.000 0.443 128 V N 1.757 121.678 119.914 0.011 0.000 3.203 128 V HA 0.559 4.679 4.120 0.000 0.000 0.305 128 V C -1.209 174.881 176.094 -0.007 0.000 1.361 128 V CA -0.542 61.758 62.300 0.001 0.000 1.066 128 V CB 2.525 34.344 31.823 -0.006 0.000 1.085 128 V HN 0.860 nan 8.190 nan 0.000 0.456 129 S N 2.389 118.082 115.700 -0.011 0.000 2.610 129 S HA 0.411 4.881 4.470 0.000 0.000 0.273 129 S C -2.116 172.466 174.600 -0.029 0.000 1.274 129 S CA -0.722 57.467 58.200 -0.019 0.000 1.023 129 S CB 1.484 64.676 63.200 -0.013 0.000 0.962 129 S HN 0.765 nan 8.310 nan 0.000 0.523 130 P HA -0.152 nan 4.420 nan 0.000 0.221 130 P C 0.894 178.176 177.300 -0.030 0.000 1.141 130 P CA 1.129 64.199 63.100 -0.050 0.000 0.794 130 P CB 0.081 31.743 31.700 -0.063 0.000 0.764 131 R N -1.090 119.397 120.500 -0.023 0.000 2.070 131 R HA -0.032 4.308 4.340 0.000 0.000 0.233 131 R C 0.594 176.885 176.300 -0.015 0.000 1.137 131 R CA 0.969 57.060 56.100 -0.016 0.000 0.945 131 R CB -0.812 29.480 30.300 -0.013 0.000 0.845 131 R HN 0.239 nan 8.270 nan 0.000 0.430 132 N N 1.135 119.825 118.700 -0.017 0.000 2.424 132 N HA 0.180 4.920 4.740 0.000 0.000 0.271 132 N C -0.568 174.930 175.510 -0.021 0.000 0.985 132 N CA -0.151 52.888 53.050 -0.019 0.000 0.921 132 N CB 1.939 40.414 38.487 -0.020 0.000 1.149 132 N HN 0.063 nan 8.380 nan 0.000 0.492 133 I N 2.595 123.154 120.570 -0.018 0.000 2.979 133 I HA 0.167 4.337 4.170 0.000 0.000 0.337 133 I C -2.140 173.962 176.117 -0.025 0.000 1.453 133 I CA -1.831 59.457 61.300 -0.021 0.000 0.891 133 I CB -0.501 37.493 38.000 -0.009 0.000 1.887 133 I HN 0.153 nan 8.210 nan 0.000 0.546 134 P HA -0.092 nan 4.420 nan 0.000 0.257 134 P C 0.348 177.588 177.300 -0.100 0.000 1.144 134 P CA 0.819 63.872 63.100 -0.078 0.000 0.761 134 P CB 0.854 32.506 31.700 -0.080 0.000 0.734 135 E N 2.728 122.852 120.200 -0.127 0.000 2.416 135 E HA 0.074 4.424 4.350 0.000 0.000 0.254 135 E C 0.522 176.945 176.600 -0.295 0.000 1.241 135 E CA -0.466 55.865 56.400 -0.115 0.000 0.969 135 E CB 0.086 29.733 29.700 -0.089 0.000 0.999 135 E HN 0.487 nan 8.360 nan 0.000 0.481 136 F N -0.524 119.390 119.950 -0.060 0.000 2.317 136 F HA -0.154 4.373 4.527 0.000 0.000 0.385 136 F C -0.106 175.644 175.800 -0.082 0.000 0.895 136 F CA -0.153 57.780 58.000 -0.111 0.000 1.133 136 F CB -0.340 38.587 39.000 -0.122 0.000 0.865 136 F HN 0.087 nan 8.300 nan 0.000 0.569 137 I N 3.355 123.964 120.570 0.065 0.000 2.307 137 I HA 0.192 4.362 4.170 0.000 0.000 0.289 137 I C 0.375 176.550 176.117 0.096 0.000 1.021 137 I CA -0.789 60.525 61.300 0.024 0.000 1.224 137 I CB 0.579 38.572 38.000 -0.012 0.000 1.376 137 I HN 0.759 nan 8.210 nan 0.000 0.470 138 E N 4.386 124.667 120.200 0.135 0.000 2.414 138 E HA 0.174 4.524 4.350 0.000 0.000 0.263 138 E C -0.730 175.926 176.600 0.094 0.000 1.000 138 E CA -0.049 56.433 56.400 0.138 0.000 0.914 138 E CB 1.232 31.018 29.700 0.144 0.000 0.948 138 E HN 0.290 nan 8.360 nan 0.000 0.444 139 V N 3.838 123.822 119.914 0.117 0.000 2.347 139 V HA 0.060 4.180 4.120 0.000 0.000 0.280 139 V C -0.828 175.338 176.094 0.119 0.000 1.021 139 V CA -0.879 61.510 62.300 0.149 0.000 0.847 139 V CB 1.274 33.285 31.823 0.313 0.000 0.990 139 V HN 0.618 nan 8.190 nan 0.000 0.444 140 D N 4.617 125.062 120.400 0.074 0.000 2.398 140 D HA 0.321 4.961 4.640 0.000 0.000 0.250 140 D C -0.387 175.934 176.300 0.035 0.000 1.287 140 D CA 0.060 54.089 54.000 0.048 0.000 0.992 140 D CB 0.543 41.360 40.800 0.029 0.000 1.071 140 D HN 0.264 nan 8.370 nan 0.000 0.514 141 V N 1.858 121.795 119.914 0.038 0.000 2.531 141 V HA 0.610 4.729 4.120 0.000 0.000 0.301 141 V C 0.583 176.679 176.094 0.003 0.000 1.034 141 V CA -0.271 62.034 62.300 0.007 0.000 0.865 141 V CB 1.489 33.306 31.823 -0.011 0.000 0.995 141 V HN 0.721 nan 8.190 nan 0.000 0.424 142 S N 2.559 118.254 115.700 -0.009 0.000 4.419 142 S HA 0.058 4.528 4.470 0.000 0.000 0.161 142 S C 1.326 175.918 174.600 -0.014 0.000 1.008 142 S CA 0.460 58.655 58.200 -0.008 0.000 1.336 142 S CB -0.217 62.984 63.200 0.001 0.000 1.536 142 S HN 1.211 nan 8.310 nan 0.000 0.429 143 G N 2.921 111.713 108.800 -0.013 0.000 3.284 143 G HA2 0.499 4.459 3.960 0.000 0.000 0.251 143 G HA3 0.499 4.459 3.960 0.000 0.000 0.251 143 G C -0.505 174.381 174.900 -0.023 0.000 0.913 143 G CA 0.194 45.285 45.100 -0.016 0.000 1.947 143 G HN 0.357 nan 8.290 nan 0.000 0.635 144 L N 0.502 121.709 121.223 -0.027 0.000 2.476 144 L HA 0.539 4.879 4.340 0.000 0.000 0.269 144 L C -0.628 176.222 176.870 -0.033 0.000 0.965 144 L CA -0.942 53.877 54.840 -0.035 0.000 0.845 144 L CB 1.640 43.670 42.059 -0.049 0.000 1.259 144 L HN 0.250 nan 8.230 nan 0.000 0.403 145 E N 2.163 122.346 120.200 -0.029 0.000 2.334 145 E HA 0.479 4.829 4.350 0.000 0.000 0.256 145 E C 1.036 177.621 176.600 -0.026 0.000 0.958 145 E CA -0.687 55.698 56.400 -0.025 0.000 0.821 145 E CB 1.282 30.971 29.700 -0.018 0.000 1.269 145 E HN 0.483 nan 8.360 nan 0.000 0.413 146 I N -0.494 120.063 120.570 -0.022 0.000 3.123 146 I HA -0.019 4.151 4.170 0.000 0.000 0.285 146 I C 0.927 177.034 176.117 -0.017 0.000 1.297 146 I CA 0.919 62.208 61.300 -0.020 0.000 1.404 146 I CB -1.293 36.698 38.000 -0.015 0.000 1.089 146 I HN 0.279 nan 8.210 nan 0.000 0.522 147 G N 2.147 110.936 108.800 -0.018 0.000 2.873 147 G HA2 0.162 4.122 3.960 0.000 0.000 0.170 147 G HA3 0.162 4.122 3.960 0.000 0.000 0.170 147 G C -0.114 174.777 174.900 -0.015 0.000 1.608 147 G CA 0.432 45.523 45.100 -0.014 0.000 1.084 147 G HN 0.569 nan 8.290 nan 0.000 0.563 148 D N -0.935 119.457 120.400 -0.014 0.000 2.174 148 D HA 0.364 5.004 4.640 0.000 0.000 0.245 148 D C 0.690 176.977 176.300 -0.022 0.000 1.301 148 D CA 0.521 54.514 54.000 -0.012 0.000 0.959 148 D CB 0.189 40.980 40.800 -0.014 0.000 1.231 148 D HN 0.619 nan 8.370 nan 0.000 0.535 149 S N -2.003 113.683 115.700 -0.023 0.000 2.840 149 S HA 0.682 5.152 4.470 0.000 0.000 0.307 149 S C -0.936 173.609 174.600 -0.091 0.000 1.180 149 S CA -1.009 57.169 58.200 -0.036 0.000 0.846 149 S CB 0.394 63.599 63.200 0.008 0.000 1.233 149 S HN 0.821 nan 8.310 nan 0.000 0.548 150 L N -0.293 120.874 121.223 -0.093 0.000 2.370 150 L HA 0.974 5.314 4.340 0.000 0.000 0.266 150 L C -0.422 176.399 176.870 -0.081 0.000 1.002 150 L CA -1.067 53.668 54.840 -0.176 0.000 0.818 150 L CB 1.544 43.541 42.059 -0.103 0.000 1.325 150 L HN 1.155 nan 8.230 nan 0.000 0.418 151 H N 1.353 120.428 119.070 0.008 0.000 4.172 151 H HA 0.878 5.434 4.556 0.000 0.000 0.403 151 H C 0.373 175.709 175.328 0.014 0.000 1.417 151 H CA -0.294 55.764 56.048 0.015 0.000 0.995 151 H CB -0.146 29.627 29.762 0.019 0.000 1.285 151 H HN 1.143 nan 8.280 nan 0.000 0.811 152 A N -0.106 122.925 122.820 0.352 0.000 5.938 152 A HA -0.218 4.102 4.320 0.000 0.000 0.284 152 A C 1.128 178.769 177.584 0.095 0.000 1.994 152 A CA 1.707 53.860 52.037 0.193 0.000 0.717 152 A CB -2.048 17.062 19.000 0.183 0.000 1.191 152 A HN 1.414 nan 8.150 nan 0.000 0.377 153 S N 0.427 116.163 115.700 0.060 0.000 2.506 153 S HA 0.375 4.845 4.470 0.000 0.000 0.245 153 S C -0.339 174.275 174.600 0.023 0.000 1.088 153 S CA 0.521 58.742 58.200 0.034 0.000 1.099 153 S CB -0.843 62.374 63.200 0.027 0.000 0.805 153 S HN 0.490 nan 8.310 nan 0.000 0.461 154 D N 3.198 123.610 120.400 0.020 0.000 2.736 154 D HA 0.237 4.877 4.640 0.000 0.000 0.228 154 D C 0.291 176.599 176.300 0.012 0.000 1.077 154 D CA 0.359 54.362 54.000 0.005 0.000 1.096 154 D CB -0.561 40.227 40.800 -0.018 0.000 1.138 154 D HN 0.641 nan 8.370 nan 0.000 0.461 155 L N -3.639 117.593 121.223 0.014 0.000 2.765 155 L HA 0.475 4.815 4.340 0.000 0.000 0.263 155 L C -0.365 176.510 176.870 0.010 0.000 1.068 155 L CA -1.479 53.371 54.840 0.017 0.000 0.903 155 L CB 1.890 43.963 42.059 0.023 0.000 1.512 155 L HN -0.344 nan 8.230 nan 0.000 0.404 156 K N 1.831 122.237 120.400 0.009 0.000 2.245 156 K HA 0.318 4.638 4.320 0.000 0.000 0.281 156 K C -0.983 175.613 176.600 -0.008 0.000 1.079 156 K CA -0.225 56.063 56.287 0.001 0.000 1.000 156 K CB -0.127 32.373 32.500 0.000 0.000 1.038 156 K HN 0.569 nan 8.250 nan 0.000 0.430 157 L N 7.593 128.812 121.223 -0.006 0.000 2.356 157 L HA 0.219 4.559 4.340 0.000 0.000 0.282 157 L C -1.878 174.984 176.870 -0.014 0.000 1.132 157 L CA -2.102 52.733 54.840 -0.009 0.000 0.923 157 L CB 0.281 42.339 42.059 -0.002 0.000 1.278 157 L HN 0.493 nan 8.230 nan 0.000 0.436 158 P HA -0.096 nan 4.420 nan 0.000 0.275 158 P C -2.322 174.966 177.300 -0.020 0.000 1.239 158 P CA -0.622 62.461 63.100 -0.028 0.000 0.820 158 P CB -0.322 31.352 31.700 -0.043 0.000 0.909 159 P HA 0.017 nan 4.420 nan 0.000 0.231 159 P C 0.407 177.700 177.300 -0.012 0.000 1.210 159 P CA 1.920 65.011 63.100 -0.015 0.000 1.332 159 P CB -1.034 30.657 31.700 -0.017 0.000 1.594 160 G N 1.265 110.060 108.800 -0.008 0.000 2.356 160 G HA2 -0.129 3.831 3.960 0.000 0.000 0.233 160 G HA3 -0.129 3.831 3.960 0.000 0.000 0.233 160 G C -0.295 174.603 174.900 -0.003 0.000 1.105 160 G CA -0.716 44.381 45.100 -0.004 0.000 0.861 160 G HN 0.402 nan 8.290 nan 0.000 0.493 161 V N 1.292 121.204 119.914 -0.003 0.000 2.334 161 V HA 0.569 4.689 4.120 0.000 0.000 0.281 161 V C 0.262 176.360 176.094 0.007 0.000 1.016 161 V CA -0.307 61.993 62.300 -0.000 0.000 0.832 161 V CB 1.520 33.339 31.823 -0.007 0.000 0.999 161 V HN 0.592 nan 8.190 nan 0.000 0.439 162 E N 6.215 126.423 120.200 0.013 0.000 2.183 162 E HA 0.458 4.808 4.350 0.000 0.000 0.250 162 E C -0.378 176.238 176.600 0.027 0.000 0.901 162 E CA -0.807 55.604 56.400 0.019 0.000 0.741 162 E CB 1.584 31.295 29.700 0.019 0.000 1.182 162 E HN 0.715 nan 8.360 nan 0.000 0.425 163 L N 0.482 121.720 121.223 0.026 0.000 2.559 163 L HA 0.358 4.698 4.340 0.000 0.000 0.274 163 L C 0.247 177.143 176.870 0.044 0.000 1.205 163 L CA -0.242 54.618 54.840 0.034 0.000 0.907 163 L CB 0.442 42.516 42.059 0.025 0.000 1.153 163 L HN 0.549 nan 8.230 nan 0.000 0.490 164 A N 4.365 127.222 122.820 0.062 0.000 3.264 164 A HA 0.601 4.921 4.320 0.000 0.000 0.299 164 A C 0.580 178.211 177.584 0.078 0.000 1.272 164 A CA -0.418 51.659 52.037 0.067 0.000 1.030 164 A CB -0.148 18.898 19.000 0.076 0.000 1.102 164 A HN 0.693 nan 8.150 nan 0.000 0.615 165 V N -1.097 118.855 119.914 0.064 0.000 5.707 165 V HA 0.201 4.321 4.120 0.000 0.000 0.154 165 V C 1.957 178.081 176.094 0.049 0.000 1.079 165 V CA 0.784 63.124 62.300 0.066 0.000 1.339 165 V CB -0.091 31.770 31.823 0.063 0.000 2.372 165 V HN 0.417 nan 8.190 nan 0.000 0.319 166 S N 0.738 116.463 115.700 0.041 0.000 2.310 166 S HA 0.147 4.617 4.470 0.000 0.000 0.205 166 S C -1.570 173.045 174.600 0.026 0.000 1.020 166 S CA 0.643 58.859 58.200 0.027 0.000 0.939 166 S CB -1.002 62.205 63.200 0.012 0.000 0.919 166 S HN 0.724 nan 8.310 nan 0.000 0.501 167 P HA 0.476 nan 4.420 nan 0.000 0.291 167 P C -0.448 176.881 177.300 0.049 0.000 1.340 167 P CA 0.163 63.291 63.100 0.046 0.000 0.799 167 P CB 1.669 33.400 31.700 0.051 0.000 0.917 168 E N 1.274 121.488 120.200 0.024 0.000 1.872 168 E HA -0.046 4.304 4.350 0.000 0.000 0.230 168 E C -0.054 176.431 176.600 -0.191 0.000 1.070 168 E CA -0.056 56.290 56.400 -0.090 0.000 1.469 168 E CB -0.947 28.686 29.700 -0.111 0.000 4.011 168 E HN 0.168 nan 8.360 nan 0.000 0.938 169 E N 2.333 122.500 120.200 -0.056 0.000 3.471 169 E HA -0.062 4.288 4.350 0.000 0.000 0.240 169 E C -0.787 175.834 176.600 0.036 0.000 0.916 169 E CA 0.891 57.293 56.400 0.003 0.000 0.943 169 E CB -0.267 29.492 29.700 0.100 0.000 0.889 169 E HN 0.264 nan 8.360 nan 0.000 0.575 170 T N 5.503 120.043 114.554 -0.022 0.000 2.871 170 T HA 0.044 4.394 4.350 0.000 0.000 0.296 170 T C 1.516 176.306 174.700 0.150 0.000 0.998 170 T CA 0.475 62.632 62.100 0.094 0.000 1.162 170 T CB 0.074 68.976 68.868 0.057 0.000 0.947 170 T HN 0.569 nan 8.240 nan 0.000 0.536 171 I N 2.590 123.262 120.570 0.170 0.000 2.429 171 I HA 0.544 4.714 4.170 0.000 0.000 0.247 171 I C 0.812 176.998 176.117 0.114 0.000 1.099 171 I CA 0.524 61.914 61.300 0.151 0.000 1.422 171 I CB -0.214 37.862 38.000 0.126 0.000 1.112 171 I HN 0.603 nan 8.210 nan 0.000 0.430 172 A N -0.020 122.813 122.820 0.021 0.000 2.552 172 A HA 0.973 5.293 4.320 0.000 0.000 0.288 172 A C -1.050 176.492 177.584 -0.070 0.000 1.193 172 A CA -0.238 51.737 52.037 -0.103 0.000 0.713 172 A CB 0.863 19.639 19.000 -0.374 0.000 1.305 172 A HN 1.187 nan 8.150 nan 0.000 0.424 173 A N -1.243 121.515 122.820 -0.103 0.000 2.550 173 A HA 0.574 4.894 4.320 0.000 0.000 0.295 173 A C -1.650 175.889 177.584 -0.074 0.000 1.001 173 A CA -0.130 51.868 52.037 -0.065 0.000 0.660 173 A CB 0.153 19.141 19.000 -0.020 0.000 1.308 173 A HN 1.756 nan 8.150 nan 0.000 0.426 174 V N 1.119 120.998 119.914 -0.058 0.000 2.581 174 V HA 0.772 4.892 4.120 0.000 0.000 0.303 174 V C 0.482 176.557 176.094 -0.032 0.000 1.041 174 V CA -0.093 62.176 62.300 -0.051 0.000 0.907 174 V CB 1.294 33.085 31.823 -0.052 0.000 0.994 174 V HN 1.722 nan 8.190 nan 0.000 0.442 175 V N 2.284 122.182 119.914 -0.026 0.000 3.181 175 V HA 0.798 4.918 4.120 0.000 0.000 0.314 175 V C -2.858 173.227 176.094 -0.015 0.000 1.173 175 V CA -2.854 59.436 62.300 -0.017 0.000 1.052 175 V CB 1.836 33.651 31.823 -0.013 0.000 1.123 175 V HN 0.679 nan 8.190 nan 0.000 0.454 176 P HA 0.398 nan 4.420 nan 0.000 0.272 176 P C -2.350 174.945 177.300 -0.008 0.000 1.223 176 P CA -0.780 62.315 63.100 -0.009 0.000 0.784 176 P CB -0.062 31.634 31.700 -0.007 0.000 0.923 177 P HA -0.039 nan 4.420 nan 0.000 0.248 177 P C -0.147 177.150 177.300 -0.004 0.000 1.331 177 P CA 0.913 64.010 63.100 -0.006 0.000 0.699 177 P CB 0.193 31.890 31.700 -0.005 0.000 1.196 178 E N -1.662 118.536 120.200 -0.003 0.000 4.032 178 E HA 0.068 4.418 4.350 0.000 0.000 0.202 178 E C -1.144 175.455 176.600 -0.002 0.000 1.093 178 E CA -0.146 56.253 56.400 -0.002 0.000 1.472 178 E CB -0.843 28.856 29.700 -0.001 0.000 1.197 178 E HN 0.201 nan 8.360 nan 0.000 0.396 179 D N 0.248 120.647 120.400 -0.002 0.000 2.548 179 D HA -0.081 4.559 4.640 0.000 0.000 0.231 179 D C 1.023 177.322 176.300 -0.001 0.000 1.142 179 D CA 0.297 54.296 54.000 -0.002 0.000 0.866 179 D CB 1.462 42.261 40.800 -0.002 0.000 1.190 179 D HN 0.109 nan 8.370 nan 0.000 0.469 180 V N 3.817 123.731 119.914 -0.001 0.000 2.255 180 V HA -0.166 3.954 4.120 0.000 0.000 0.243 180 V C 1.171 177.265 176.094 -0.001 0.000 1.038 180 V CA 1.378 63.678 62.300 -0.000 0.000 1.008 180 V CB -0.589 31.233 31.823 -0.000 0.000 0.645 180 V HN 0.643 nan 8.190 nan 0.000 0.449 181 E N 1.287 121.486 120.200 -0.001 0.000 2.413 181 E HA -0.022 4.328 4.350 0.000 0.000 0.277 181 E C -0.348 176.251 176.600 -0.001 0.000 1.114 181 E CA 0.443 56.843 56.400 -0.001 0.000 1.111 181 E CB -0.402 29.297 29.700 -0.001 0.000 1.066 181 E HN 0.467 nan 8.360 nan 0.000 0.454 182 K N 1.936 122.336 120.400 -0.001 0.000 2.550 182 K HA 0.494 4.814 4.320 0.000 0.000 0.252 182 K C -1.119 175.481 176.600 -0.001 0.000 0.943 182 K CA -0.580 55.706 56.287 -0.001 0.000 0.806 182 K CB 1.734 34.233 32.500 -0.001 0.000 1.289 182 K HN 0.080 nan 8.250 nan 0.000 0.435 183 L N 0.998 122.221 121.223 -0.001 0.000 2.545 183 L HA 0.564 4.904 4.340 0.000 0.000 0.258 183 L C -0.145 176.725 176.870 -0.001 0.000 0.942 183 L CA -0.581 54.259 54.840 -0.001 0.000 0.855 183 L CB 2.080 44.139 42.059 -0.001 0.000 1.374 183 L HN 0.898 nan 8.230 nan 0.000 0.411 184 A N 0.727 123.547 122.820 -0.001 0.000 1.937 184 A HA 0.098 4.418 4.320 0.000 0.000 0.198 184 A C 1.490 179.073 177.584 -0.001 0.000 1.635 184 A CA 0.435 52.471 52.037 -0.001 0.000 1.111 184 A CB 0.184 19.183 19.000 -0.001 0.000 1.165 184 A HN 0.864 nan 8.150 nan 0.000 0.460 185 E N 1.099 121.299 120.200 -0.001 0.000 2.200 185 E HA -0.287 4.063 4.350 0.000 0.000 0.211 185 E C -0.034 176.566 176.600 -0.001 0.000 1.048 185 E CA 1.595 57.995 56.400 -0.001 0.000 0.851 185 E CB -0.291 29.408 29.700 -0.001 0.000 0.747 185 E HN 0.590 nan 8.360 nan 0.000 0.462 186 E N 0.445 120.645 120.200 -0.001 0.000 3.063 186 E HA -0.039 4.311 4.350 0.000 0.000 0.224 186 E C -0.444 176.155 176.600 -0.001 0.000 0.925 186 E CA 0.592 56.991 56.400 -0.001 0.000 0.851 186 E CB -0.479 29.220 29.700 -0.001 0.000 1.023 186 E HN 0.394 nan 8.360 nan 0.000 0.390 187 A N 0.000 122.819 122.820 -0.001 0.000 2.254 187 A HA 0.000 4.320 4.320 0.000 0.000 0.244 187 A CA 0.000 nan 52.037 nan 0.000 0.836 187 A CB 0.000 19.000 19.000 0.000 0.000 0.831 187 A HN 0.000 nan 8.150 nan 0.000 0.486