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 1qo5_1_Q DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.771 177.584 0.311 0.000 1.274 1 A CA 0.000 52.111 52.037 0.123 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 2 H N -0.420 118.830 119.070 0.299 0.000 3.091 2 H HA 0.451 5.007 4.556 0.000 0.000 0.298 2 H C -0.307 175.133 175.328 0.187 0.000 1.313 2 H CA 0.065 56.240 56.048 0.212 0.000 1.638 2 H CB 0.392 30.239 29.762 0.142 0.000 2.329 2 H HN 1.106 nan 8.280 nan 0.000 0.409 3 R N 1.135 121.716 120.500 0.134 0.000 4.192 3 R HA -0.206 4.134 4.340 0.000 0.000 0.226 3 R C -0.493 175.615 176.300 -0.319 0.000 0.241 3 R CA 0.364 56.272 56.100 -0.321 0.000 0.826 3 R CB -1.241 28.689 30.300 -0.618 0.000 1.130 3 R HN 0.519 nan 8.270 nan 0.000 0.493 4 F N -0.055 119.869 119.950 -0.044 0.000 2.907 4 F HA -0.175 4.352 4.527 0.000 0.000 0.244 4 F C -1.342 174.392 175.800 -0.109 0.000 1.007 4 F CA 0.251 58.210 58.000 -0.069 0.000 0.872 4 F CB -1.905 37.051 39.000 -0.073 0.000 0.767 4 F HN 0.313 nan 8.300 nan 0.000 0.837 5 P HA 0.116 nan 4.420 nan 0.000 0.263 5 P C 0.785 178.064 177.300 -0.035 0.000 1.175 5 P CA 0.761 63.835 63.100 -0.043 0.000 0.761 5 P CB 1.091 32.762 31.700 -0.048 0.000 0.794 6 A N 3.859 126.648 122.820 -0.052 0.000 2.015 6 A HA 0.050 4.370 4.320 0.000 0.000 0.219 6 A C 1.053 178.620 177.584 -0.028 0.000 1.163 6 A CA 1.060 53.083 52.037 -0.023 0.000 0.646 6 A CB -0.397 18.615 19.000 0.019 0.000 0.806 6 A HN 0.582 nan 8.150 nan 0.000 0.448 7 L N -1.523 119.665 121.223 -0.058 0.000 2.424 7 L HA 0.422 4.762 4.340 0.000 0.000 0.258 7 L C -0.026 176.776 176.870 -0.113 0.000 0.995 7 L CA -0.734 54.052 54.840 -0.091 0.000 0.821 7 L CB 2.191 44.165 42.059 -0.141 0.000 1.383 7 L HN 0.113 nan 8.230 nan 0.000 0.410 8 T N -2.762 111.731 114.554 -0.102 0.000 2.899 8 T HA 0.179 4.529 4.350 0.000 0.000 0.284 8 T C 0.814 175.437 174.700 -0.128 0.000 1.004 8 T CA -0.620 61.424 62.100 -0.094 0.000 1.043 8 T CB 1.389 70.218 68.868 -0.064 0.000 1.013 8 T HN 0.558 nan 8.240 nan 0.000 0.518 9 Q N 1.172 120.910 119.800 -0.103 0.000 2.133 9 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 9 Q C 2.078 178.027 176.000 -0.085 0.000 0.991 9 Q CA 2.270 58.015 55.803 -0.097 0.000 0.867 9 Q CB -0.371 28.333 28.738 -0.057 0.000 0.911 9 Q HN 0.904 nan 8.270 nan 0.000 0.417 10 E N 0.549 120.711 120.200 -0.064 0.000 2.017 10 E HA -0.226 4.124 4.350 0.000 0.000 0.193 10 E C 2.161 178.725 176.600 -0.061 0.000 0.997 10 E CA 1.287 57.659 56.400 -0.047 0.000 0.804 10 E CB -0.261 29.420 29.700 -0.032 0.000 0.757 10 E HN 0.460 nan 8.360 nan 0.000 0.448 11 Q N 1.205 120.958 119.800 -0.079 0.000 2.096 11 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 11 Q C 2.119 178.053 176.000 -0.110 0.000 0.982 11 Q CA 1.455 57.212 55.803 -0.076 0.000 0.850 11 Q CB -0.209 28.483 28.738 -0.076 0.000 0.901 11 Q HN 0.162 nan 8.270 nan 0.000 0.422 12 K N 0.988 121.243 120.400 -0.243 0.000 2.063 12 K HA -0.207 4.113 4.320 0.000 0.000 0.208 12 K C 2.139 178.729 176.600 -0.017 0.000 1.048 12 K CA 1.480 57.544 56.287 -0.372 0.000 0.928 12 K CB -0.159 31.896 32.500 -0.742 0.000 0.713 12 K HN 0.125 nan 8.250 nan 0.000 0.442 13 K N 1.588 121.981 120.400 -0.012 0.000 2.097 13 K HA -0.229 4.091 4.320 0.000 0.000 0.206 13 K C 2.047 178.673 176.600 0.044 0.000 1.049 13 K CA 1.683 57.994 56.287 0.040 0.000 0.933 13 K CB 0.008 32.517 32.500 0.015 0.000 0.717 13 K HN 0.177 nan 8.250 nan 0.000 0.442 14 E N 0.886 121.098 120.200 0.021 0.000 2.031 14 E HA -0.204 4.146 4.350 0.000 0.000 0.193 14 E C 2.164 178.799 176.600 0.058 0.000 0.994 14 E CA 1.319 57.738 56.400 0.031 0.000 0.800 14 E CB -0.144 29.567 29.700 0.019 0.000 0.752 14 E HN 0.376 nan 8.360 nan 0.000 0.447 15 L N 0.566 121.835 121.223 0.077 0.000 2.042 15 L HA -0.180 4.160 4.340 0.000 0.000 0.210 15 L C 2.844 179.790 176.870 0.128 0.000 1.076 15 L CA 1.159 56.069 54.840 0.116 0.000 0.749 15 L CB -0.514 41.646 42.059 0.168 0.000 0.893 15 L HN 0.143 nan 8.230 nan 0.000 0.432 16 S N -0.390 115.414 115.700 0.173 0.000 2.365 16 S HA -0.239 4.231 4.470 0.000 0.000 0.225 16 S C 1.916 176.553 174.600 0.061 0.000 1.039 16 S CA 1.687 59.963 58.200 0.126 0.000 1.033 16 S CB -0.133 63.160 63.200 0.155 0.000 0.887 16 S HN 0.461 nan 8.310 nan 0.000 0.447 17 E N 0.051 120.285 120.200 0.057 0.000 2.150 17 E HA -0.032 4.318 4.350 0.000 0.000 0.193 17 E C 1.959 178.574 176.600 0.024 0.000 0.985 17 E CA 0.902 57.322 56.400 0.033 0.000 0.814 17 E CB -0.105 29.613 29.700 0.030 0.000 0.752 17 E HN 0.521 nan 8.360 nan 0.000 0.466 18 I N 0.873 121.466 120.570 0.037 0.000 2.233 18 I HA -0.229 3.941 4.170 0.000 0.000 0.243 18 I C 2.508 178.624 176.117 -0.002 0.000 1.093 18 I CA 0.748 62.069 61.300 0.035 0.000 1.380 18 I CB -0.265 37.776 38.000 0.069 0.000 1.067 18 I HN 0.087 nan 8.210 nan 0.000 0.413 19 A N 0.308 123.125 122.820 -0.006 0.000 1.859 19 A HA -0.311 4.009 4.320 0.000 0.000 0.217 19 A C 2.245 179.787 177.584 -0.070 0.000 1.198 19 A CA 1.899 53.903 52.037 -0.055 0.000 0.629 19 A CB -0.856 18.120 19.000 -0.039 0.000 0.830 19 A HN 0.448 nan 8.150 nan 0.000 0.446 20 Q N -0.229 119.549 119.800 -0.037 0.000 2.181 20 Q HA -0.168 4.172 4.340 0.000 0.000 0.205 20 Q C 2.453 178.427 176.000 -0.044 0.000 0.980 20 Q CA 1.884 57.665 55.803 -0.037 0.000 0.862 20 Q CB -0.248 28.481 28.738 -0.016 0.000 0.905 20 Q HN 0.886 nan 8.270 nan 0.000 0.429 21 S N 0.163 115.841 115.700 -0.037 0.000 2.402 21 S HA -0.130 4.340 4.470 0.000 0.000 0.229 21 S C 1.884 176.446 174.600 -0.063 0.000 1.021 21 S CA 0.727 58.906 58.200 -0.035 0.000 0.974 21 S CB -0.381 62.811 63.200 -0.013 0.000 0.800 21 S HN 0.331 nan 8.310 nan 0.000 0.484 22 I N 1.889 122.396 120.570 -0.104 0.000 2.179 22 I HA -0.108 4.062 4.170 0.000 0.000 0.242 22 I C 1.987 177.997 176.117 -0.178 0.000 1.088 22 I CA 1.573 62.771 61.300 -0.171 0.000 1.357 22 I CB -0.294 37.521 38.000 -0.308 0.000 1.051 22 I HN 0.403 nan 8.210 nan 0.000 0.409 23 V N -2.036 117.784 119.914 -0.157 0.000 3.342 23 V HA 0.411 4.531 4.120 0.000 0.000 0.322 23 V C 1.926 177.968 176.094 -0.086 0.000 1.370 23 V CA 0.342 62.552 62.300 -0.151 0.000 1.170 23 V CB -0.450 31.284 31.823 -0.148 0.000 1.101 23 V HN 0.221 nan 8.190 nan 0.000 0.442 24 A N 1.567 124.346 122.820 -0.067 0.000 1.972 24 A HA -0.071 4.249 4.320 0.000 0.000 0.219 24 A C 1.218 178.790 177.584 -0.020 0.000 1.169 24 A CA 1.987 54.002 52.037 -0.036 0.000 0.635 24 A CB -0.551 18.433 19.000 -0.026 0.000 0.810 24 A HN 0.699 nan 8.150 nan 0.000 0.446 25 N N -2.258 116.432 118.700 -0.017 0.000 2.703 25 N HA 0.434 5.174 4.740 0.000 0.000 0.283 25 N C 0.350 175.873 175.510 0.023 0.000 1.851 25 N CA 0.537 53.590 53.050 0.005 0.000 0.826 25 N CB 1.192 39.685 38.487 0.009 0.000 1.239 25 N HN 0.421 nan 8.380 nan 0.000 0.495 26 G N 0.173 108.990 108.800 0.028 0.000 2.176 26 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 26 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 26 G C 0.206 175.143 174.900 0.062 0.000 0.979 26 G CA -0.003 45.136 45.100 0.065 0.000 0.641 26 G HN 0.336 nan 8.290 nan 0.000 0.530 27 K N 0.383 120.776 120.400 -0.013 0.000 2.180 27 K HA 0.544 4.864 4.320 0.000 0.000 0.251 27 K C 0.864 177.283 176.600 -0.301 0.000 1.014 27 K CA 0.390 56.640 56.287 -0.062 0.000 0.913 27 K CB 0.963 33.421 32.500 -0.070 0.000 1.008 27 K HN 0.383 nan 8.250 nan 0.000 0.490 28 G N 0.489 108.924 108.800 -0.608 0.000 2.921 28 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 28 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 28 G C -1.200 173.183 174.900 -0.862 0.000 1.370 28 G CA -0.816 43.473 45.100 -1.353 0.000 0.847 28 G HN 0.442 nan 8.290 nan 0.000 0.532 29 I N 0.415 120.553 120.570 -0.721 0.000 2.412 29 I HA 0.327 4.497 4.170 0.000 0.000 0.296 29 I C -0.767 175.360 176.117 0.016 0.000 0.987 29 I CA -0.752 60.403 61.300 -0.242 0.000 1.180 29 I CB 2.017 39.876 38.000 -0.234 0.000 1.340 29 I HN 0.292 nan 8.210 nan 0.000 0.455 30 L N 7.163 128.484 121.223 0.164 0.000 2.260 30 L HA 0.561 4.901 4.340 0.000 0.000 0.289 30 L C 0.045 177.029 176.870 0.190 0.000 1.057 30 L CA -0.045 54.950 54.840 0.259 0.000 0.811 30 L CB 0.904 43.149 42.059 0.311 0.000 1.184 30 L HN 0.638 nan 8.230 nan 0.000 0.429 31 A N 5.016 127.950 122.820 0.190 0.000 2.621 31 A HA 0.687 5.007 4.320 0.000 0.000 0.329 31 A C 0.645 178.301 177.584 0.120 0.000 1.458 31 A CA 0.083 52.212 52.037 0.153 0.000 1.052 31 A CB -0.090 19.003 19.000 0.155 0.000 1.142 31 A HN 1.084 nan 8.150 nan 0.000 0.523 32 A N 2.501 125.387 122.820 0.110 0.000 2.577 32 A HA 0.279 4.599 4.320 0.000 0.000 0.280 32 A C 0.733 178.374 177.584 0.095 0.000 1.331 32 A CA 0.341 52.431 52.037 0.089 0.000 0.935 32 A CB -0.169 18.921 19.000 0.150 0.000 1.082 32 A HN 0.756 nan 8.150 nan 0.000 0.525 33 D N -0.207 120.243 120.400 0.083 0.000 2.427 33 D HA 0.057 4.697 4.640 0.000 0.000 0.224 33 D C -0.687 175.620 176.300 0.012 0.000 1.157 33 D CA -0.220 53.842 54.000 0.102 0.000 0.828 33 D CB -0.029 40.836 40.800 0.109 0.000 0.974 33 D HN 0.324 nan 8.370 nan 0.000 0.498 34 E N 1.269 121.440 120.200 -0.049 0.000 2.608 34 E HA 0.037 4.387 4.350 0.000 0.000 0.259 34 E C 0.703 177.032 176.600 -0.452 0.000 0.951 34 E CA 0.122 56.420 56.400 -0.169 0.000 0.945 34 E CB 0.549 30.180 29.700 -0.116 0.000 0.916 34 E HN 0.308 nan 8.360 nan 0.000 0.477 35 S N 1.443 116.784 115.700 -0.597 0.000 2.626 35 S HA 0.077 4.547 4.470 0.000 0.000 0.257 35 S C 1.296 175.559 174.600 -0.562 0.000 1.288 35 S CA -0.782 56.773 58.200 -1.074 0.000 0.980 35 S CB 0.741 63.567 63.200 -0.623 0.000 0.975 35 S HN 0.308 nan 8.310 nan 0.000 0.577 36 V N 1.528 121.178 119.914 -0.440 0.000 2.332 36 V HA -0.115 4.005 4.120 0.000 0.000 0.248 36 V C 2.695 178.728 176.094 -0.101 0.000 1.055 36 V CA 2.417 64.641 62.300 -0.127 0.000 1.038 36 V CB -1.824 30.006 31.823 0.012 0.000 0.651 36 V HN 1.049 nan 8.190 nan 0.000 0.450 37 G N -0.910 107.815 108.800 -0.125 0.000 2.433 37 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 37 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 37 G C 1.714 176.558 174.900 -0.094 0.000 1.186 37 G CA 1.496 46.542 45.100 -0.089 0.000 0.779 37 G HN 0.455 nan 8.290 nan 0.000 0.543 38 T N 0.697 115.172 114.554 -0.130 0.000 2.904 38 T HA -0.054 4.296 4.350 0.000 0.000 0.267 38 T C 2.279 176.923 174.700 -0.092 0.000 1.059 38 T CA 1.312 63.348 62.100 -0.107 0.000 1.137 38 T CB -0.133 68.657 68.868 -0.131 0.000 0.879 38 T HN 0.172 nan 8.240 nan 0.000 0.467 39 M N 1.529 121.064 119.600 -0.109 0.000 2.229 39 M HA 0.135 4.615 4.480 0.000 0.000 0.264 39 M C 2.162 178.435 176.300 -0.045 0.000 1.063 39 M CA 1.147 56.405 55.300 -0.071 0.000 1.114 39 M CB -0.853 31.708 32.600 -0.064 0.000 1.387 39 M HN 0.215 nan 8.290 nan 0.000 0.420 40 G N -0.031 108.743 108.800 -0.044 0.000 2.408 40 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 40 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 40 G C 1.396 176.276 174.900 -0.033 0.000 1.150 40 G CA 0.853 45.938 45.100 -0.025 0.000 0.776 40 G HN 0.503 nan 8.290 nan 0.000 0.542 41 N N 0.762 119.436 118.700 -0.044 0.000 2.166 41 N HA -0.077 4.663 4.740 0.000 0.000 0.186 41 N C 2.293 177.775 175.510 -0.046 0.000 1.019 41 N CA 0.663 53.688 53.050 -0.043 0.000 0.856 41 N CB -0.258 38.201 38.487 -0.046 0.000 0.993 41 N HN 0.148 nan 8.380 nan 0.000 0.426 42 R N 1.129 121.596 120.500 -0.055 0.000 2.081 42 R HA 0.025 4.365 4.340 0.000 0.000 0.235 42 R C 2.381 178.641 176.300 -0.067 0.000 1.131 42 R CA 0.498 56.557 56.100 -0.068 0.000 0.960 42 R CB -1.117 29.131 30.300 -0.086 0.000 0.856 42 R HN 0.331 nan 8.270 nan 0.000 0.436 43 L N 0.805 122.000 121.223 -0.046 0.000 2.083 43 L HA -0.192 4.148 4.340 0.000 0.000 0.209 43 L C 2.653 179.506 176.870 -0.028 0.000 1.083 43 L CA 1.125 55.952 54.840 -0.020 0.000 0.752 43 L CB -0.434 41.635 42.059 0.017 0.000 0.899 43 L HN 0.132 nan 8.230 nan 0.000 0.433 44 Q N 0.819 120.601 119.800 -0.030 0.000 2.030 44 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 44 Q C 2.200 178.179 176.000 -0.036 0.000 0.986 44 Q CA 1.751 57.536 55.803 -0.031 0.000 0.843 44 Q CB -0.267 28.454 28.738 -0.028 0.000 0.904 44 Q HN 0.206 nan 8.270 nan 0.000 0.420 45 R N -0.118 120.359 120.500 -0.039 0.000 2.134 45 R HA -0.171 4.169 4.340 0.000 0.000 0.248 45 R C 1.809 178.082 176.300 -0.044 0.000 1.143 45 R CA 1.922 57.999 56.100 -0.040 0.000 0.957 45 R CB -0.594 29.680 30.300 -0.044 0.000 0.867 45 R HN 0.570 nan 8.270 nan 0.000 0.441 46 I N -1.789 118.751 120.570 -0.051 0.000 3.864 46 I HA 0.195 4.365 4.170 0.000 0.000 0.326 46 I C -0.659 175.414 176.117 -0.074 0.000 1.444 46 I CA -0.253 61.010 61.300 -0.060 0.000 1.195 46 I CB 0.063 38.026 38.000 -0.062 0.000 1.124 46 I HN -0.036 nan 8.210 nan 0.000 0.407 47 K N 0.791 121.156 120.400 -0.059 0.000 3.311 47 K HA -0.127 4.193 4.320 0.000 0.000 0.270 47 K C -0.600 175.956 176.600 -0.073 0.000 0.927 47 K CA 0.305 56.557 56.287 -0.058 0.000 0.706 47 K CB -1.244 31.222 32.500 -0.056 0.000 1.418 47 K HN 0.420 nan 8.250 nan 0.000 0.459 48 V N 0.445 120.319 119.914 -0.068 0.000 2.769 48 V HA 0.183 4.303 4.120 0.000 0.000 0.312 48 V C 0.300 176.383 176.094 -0.020 0.000 1.061 48 V CA -0.863 61.394 62.300 -0.072 0.000 0.931 48 V CB 1.883 33.653 31.823 -0.089 0.000 1.010 48 V HN 0.289 nan 8.190 nan 0.000 0.433 49 E N 3.135 123.330 120.200 -0.009 0.000 2.290 49 E HA 0.069 4.419 4.350 0.000 0.000 0.277 49 E C 0.210 176.833 176.600 0.038 0.000 1.035 49 E CA -0.130 56.277 56.400 0.011 0.000 0.873 49 E CB 0.405 30.110 29.700 0.009 0.000 1.029 49 E HN 0.699 nan 8.360 nan 0.000 0.419 50 N N 3.547 122.264 118.700 0.028 0.000 2.400 50 N HA -0.007 4.733 4.740 0.000 0.000 0.278 50 N C -1.167 174.373 175.510 0.051 0.000 1.247 50 N CA 0.301 53.374 53.050 0.038 0.000 0.970 50 N CB 0.435 38.935 38.487 0.022 0.000 1.312 50 N HN 0.259 nan 8.380 nan 0.000 0.488 51 T N 1.535 116.133 114.554 0.074 0.000 2.903 51 T HA 0.067 4.417 4.350 0.000 0.000 0.299 51 T C 0.892 175.653 174.700 0.102 0.000 1.093 51 T CA -0.633 61.515 62.100 0.079 0.000 1.002 51 T CB 1.914 70.828 68.868 0.078 0.000 1.127 51 T HN 0.520 nan 8.240 nan 0.000 0.488 52 E N 1.035 121.296 120.200 0.101 0.000 2.097 52 E HA -0.224 4.126 4.350 0.000 0.000 0.196 52 E C 1.540 178.219 176.600 0.132 0.000 1.000 52 E CA 1.742 58.214 56.400 0.120 0.000 0.804 52 E CB 0.136 29.903 29.700 0.112 0.000 0.740 52 E HN 0.599 nan 8.360 nan 0.000 0.454 53 E N 0.655 120.927 120.200 0.120 0.000 2.072 53 E HA -0.166 4.184 4.350 0.000 0.000 0.191 53 E C 1.761 178.465 176.600 0.172 0.000 0.985 53 E CA 1.425 57.904 56.400 0.131 0.000 0.801 53 E CB -0.146 29.618 29.700 0.105 0.000 0.750 53 E HN 0.200 nan 8.360 nan 0.000 0.452 54 N N 0.491 119.302 118.700 0.185 0.000 2.058 54 N HA -0.119 4.621 4.740 0.000 0.000 0.191 54 N C 1.777 177.445 175.510 0.263 0.000 1.037 54 N CA 1.308 54.530 53.050 0.286 0.000 0.848 54 N CB -0.310 38.330 38.487 0.254 0.000 1.021 54 N HN 0.175 nan 8.380 nan 0.000 0.422 55 R N 0.675 121.283 120.500 0.180 0.000 2.113 55 R HA -0.125 4.215 4.340 0.000 0.000 0.244 55 R C 2.308 178.673 176.300 0.108 0.000 1.142 55 R CA 1.254 57.434 56.100 0.133 0.000 0.953 55 R CB -0.262 30.117 30.300 0.132 0.000 0.860 55 R HN 0.274 nan 8.270 nan 0.000 0.438 56 R N 1.051 121.643 120.500 0.153 0.000 2.066 56 R HA -0.146 4.194 4.340 0.000 0.000 0.232 56 R C 2.210 178.586 176.300 0.126 0.000 1.131 56 R CA 1.588 57.811 56.100 0.205 0.000 0.955 56 R CB -0.044 30.389 30.300 0.222 0.000 0.851 56 R HN 0.317 nan 8.270 nan 0.000 0.432 57 Q N -0.540 119.331 119.800 0.119 0.000 2.061 57 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 57 Q C 1.889 177.747 176.000 -0.237 0.000 0.984 57 Q CA 2.164 58.006 55.803 0.064 0.000 0.846 57 Q CB -0.276 28.617 28.738 0.259 0.000 0.902 57 Q HN 0.295 nan 8.270 nan 0.000 0.421 58 F N 1.441 121.058 119.950 -0.554 0.000 2.134 58 F HA -0.198 4.329 4.527 0.000 0.000 0.299 58 F C 2.009 177.341 175.800 -0.780 0.000 1.097 58 F CA 1.349 58.727 58.000 -1.036 0.000 1.264 58 F CB 0.014 38.267 39.000 -1.246 0.000 1.001 58 F HN -0.059 nan 8.300 nan 0.000 0.479 59 R N 0.507 120.498 120.500 -0.847 0.000 2.096 59 R HA -0.193 4.147 4.340 0.000 0.000 0.235 59 R C 2.153 177.663 176.300 -1.316 0.000 1.127 59 R CA 1.533 56.887 56.100 -1.243 0.000 0.968 59 R CB -1.249 28.497 30.300 -0.924 0.000 0.861 59 R HN 0.478 nan 8.270 nan 0.000 0.440 60 E N 0.895 120.697 120.200 -0.662 0.000 2.118 60 E HA -0.141 4.209 4.350 0.000 0.000 0.195 60 E C 2.032 178.401 176.600 -0.384 0.000 0.992 60 E CA 0.916 57.121 56.400 -0.324 0.000 0.804 60 E CB -0.036 29.688 29.700 0.041 0.000 0.741 60 E HN 0.279 nan 8.360 nan 0.000 0.458 61 I N 0.634 120.892 120.570 -0.519 0.000 2.226 61 I HA -0.295 3.875 4.170 0.000 0.000 0.245 61 I C 2.250 178.079 176.117 -0.480 0.000 1.100 61 I CA 0.894 61.935 61.300 -0.431 0.000 1.374 61 I CB -0.155 37.551 38.000 -0.490 0.000 1.057 61 I HN 0.196 nan 8.210 nan 0.000 0.413 62 L N -0.423 120.262 121.223 -0.897 0.000 2.056 62 L HA -0.150 4.190 4.340 0.000 0.000 0.207 62 L C 2.362 178.970 176.870 -0.437 0.000 1.078 62 L CA 1.440 55.776 54.840 -0.840 0.000 0.749 62 L CB -0.634 40.606 42.059 -1.364 0.000 0.901 62 L HN 0.173 nan 8.230 nan 0.000 0.433 63 F N -0.061 119.664 119.950 -0.377 0.000 2.502 63 F HA -0.107 4.420 4.527 0.000 0.000 0.298 63 F C 2.560 178.314 175.800 -0.078 0.000 1.111 63 F CA 0.489 58.354 58.000 -0.224 0.000 1.445 63 F CB -0.255 38.539 39.000 -0.344 0.000 1.081 63 F HN 0.162 nan 8.300 nan 0.000 0.558 64 S N -0.092 115.649 115.700 0.069 0.000 2.593 64 S HA 0.076 4.546 4.470 0.000 0.000 0.217 64 S C 0.769 175.412 174.600 0.072 0.000 0.966 64 S CA -0.078 58.168 58.200 0.076 0.000 0.914 64 S CB -1.375 61.853 63.200 0.047 0.000 0.776 64 S HN 0.117 nan 8.310 nan 0.000 0.523 65 V N 0.507 120.477 119.914 0.093 0.000 3.332 65 V HA 0.210 4.330 4.120 0.000 0.000 0.305 65 V C 0.519 176.658 176.094 0.075 0.000 1.114 65 V CA -0.780 61.576 62.300 0.094 0.000 1.194 65 V CB -0.215 31.695 31.823 0.144 0.000 1.027 65 V HN 0.318 nan 8.190 nan 0.000 0.492 66 D N 1.793 122.224 120.400 0.051 0.000 2.515 66 D HA -0.031 4.609 4.640 0.000 0.000 0.232 66 D C 1.499 177.822 176.300 0.038 0.000 1.157 66 D CA 0.990 55.013 54.000 0.038 0.000 0.871 66 D CB 1.185 42.000 40.800 0.025 0.000 1.200 66 D HN 0.994 nan 8.370 nan 0.000 0.466 67 S N 1.579 117.299 115.700 0.034 0.000 2.440 67 S HA -0.267 4.203 4.470 0.000 0.000 0.240 67 S C 2.007 176.622 174.600 0.024 0.000 1.014 67 S CA 1.342 59.561 58.200 0.032 0.000 0.980 67 S CB -0.619 62.597 63.200 0.026 0.000 0.775 67 S HN 0.484 nan 8.310 nan 0.000 0.499 68 S N 1.259 116.969 115.700 0.016 0.000 2.440 68 S HA -0.128 4.342 4.470 0.000 0.000 0.240 68 S C 1.579 176.177 174.600 -0.003 0.000 1.014 68 S CA 1.033 59.237 58.200 0.006 0.000 0.980 68 S CB -0.790 62.411 63.200 0.003 0.000 0.775 68 S HN 0.580 nan 8.310 nan 0.000 0.499 69 I N 3.385 123.953 120.570 -0.004 0.000 2.423 69 I HA -0.192 3.978 4.170 0.000 0.000 0.254 69 I C 1.355 177.479 176.117 0.010 0.000 1.151 69 I CA 1.527 62.815 61.300 -0.021 0.000 1.421 69 I CB -0.476 37.531 38.000 0.012 0.000 1.079 69 I HN 0.537 nan 8.210 nan 0.000 0.431 70 N N 0.063 118.776 118.700 0.022 0.000 2.485 70 N HA -0.114 4.626 4.740 0.000 0.000 0.199 70 N C 1.234 176.754 175.510 0.017 0.000 1.236 70 N CA 0.590 53.654 53.050 0.024 0.000 0.852 70 N CB -0.431 38.069 38.487 0.023 0.000 1.018 70 N HN 0.562 nan 8.380 nan 0.000 0.457 71 Q N -1.097 118.713 119.800 0.016 0.000 2.392 71 Q HA 0.274 4.614 4.340 0.000 0.000 0.219 71 Q C 0.717 176.737 176.000 0.034 0.000 0.895 71 Q CA 0.222 56.036 55.803 0.018 0.000 0.929 71 Q CB 0.488 29.234 28.738 0.013 0.000 1.077 71 Q HN 0.343 nan 8.270 nan 0.000 0.532 72 S N -0.481 115.244 115.700 0.042 0.000 2.539 72 S HA 0.231 4.701 4.470 0.000 0.000 0.226 72 S C 0.226 174.904 174.600 0.129 0.000 1.054 72 S CA -0.081 58.177 58.200 0.098 0.000 0.910 72 S CB 0.939 64.174 63.200 0.058 0.000 0.818 72 S HN 0.087 nan 8.310 nan 0.000 0.490 73 I N 1.721 122.334 120.570 0.072 0.000 2.362 73 I HA 0.380 4.550 4.170 0.000 0.000 0.289 73 I C 1.173 177.292 176.117 0.004 0.000 0.994 73 I CA -0.101 61.234 61.300 0.059 0.000 1.158 73 I CB 0.941 39.021 38.000 0.132 0.000 1.315 73 I HN 0.207 nan 8.210 nan 0.000 0.451 74 G N 4.425 113.188 108.800 -0.062 0.000 2.762 74 G HA2 0.399 4.359 3.960 0.000 0.000 0.209 74 G HA3 0.399 4.359 3.960 0.000 0.000 0.209 74 G C 0.522 175.400 174.900 -0.036 0.000 1.134 74 G CA 0.180 45.241 45.100 -0.065 0.000 0.781 74 G HN 0.732 nan 8.290 nan 0.000 0.528 75 G N -0.929 107.855 108.800 -0.028 0.000 2.720 75 G HA2 0.483 4.443 3.960 0.000 0.000 0.295 75 G HA3 0.483 4.443 3.960 0.000 0.000 0.295 75 G C -1.992 173.001 174.900 0.156 0.000 1.437 75 G CA -0.362 44.800 45.100 0.102 0.000 0.886 75 G HN 0.259 nan 8.290 nan 0.000 0.509 76 V N 1.966 121.980 119.914 0.167 0.000 2.495 76 V HA 0.435 4.555 4.120 0.000 0.000 0.298 76 V C -0.008 176.131 176.094 0.076 0.000 1.031 76 V CA -0.662 61.698 62.300 0.100 0.000 0.871 76 V CB 1.663 33.447 31.823 -0.065 0.000 0.988 76 V HN 0.643 nan 8.190 nan 0.000 0.432 77 I N 6.051 126.694 120.570 0.122 0.000 2.301 77 I HA 0.317 4.487 4.170 0.000 0.000 0.292 77 I C -0.227 175.889 176.117 -0.001 0.000 1.046 77 I CA -0.027 61.303 61.300 0.049 0.000 1.282 77 I CB 0.475 38.568 38.000 0.155 0.000 1.409 77 I HN 0.334 nan 8.210 nan 0.000 0.484 78 L N 5.745 126.911 121.223 -0.094 0.000 2.360 78 L HA 0.433 4.773 4.340 0.000 0.000 0.271 78 L C -0.202 176.694 176.870 0.043 0.000 1.057 78 L CA -0.688 54.133 54.840 -0.031 0.000 0.803 78 L CB 1.271 43.248 42.059 -0.137 0.000 1.207 78 L HN 0.397 nan 8.230 nan 0.000 0.445 79 F N 1.343 121.283 119.950 -0.015 0.000 2.396 79 F HA 0.165 4.692 4.527 0.000 0.000 0.343 79 F C 1.705 177.548 175.800 0.073 0.000 1.104 79 F CA -0.058 57.963 58.000 0.035 0.000 1.161 79 F CB 0.368 39.406 39.000 0.062 0.000 1.146 79 F HN 0.468 nan 8.300 nan 0.000 0.522 80 H N 4.245 122.929 119.070 -0.643 0.000 2.297 80 H HA -0.289 4.267 4.556 0.000 0.000 0.289 80 H C 1.806 177.007 175.328 -0.213 0.000 1.105 80 H CA 2.827 58.620 56.048 -0.425 0.000 1.219 80 H CB 0.039 29.491 29.762 -0.516 0.000 1.351 80 H HN 0.873 nan 8.280 nan 0.000 0.481 81 E N -0.288 119.667 120.200 -0.408 0.000 2.058 81 E HA -0.149 4.201 4.350 0.000 0.000 0.194 81 E C 2.093 178.730 176.600 0.062 0.000 0.997 81 E CA 1.940 58.322 56.400 -0.029 0.000 0.801 81 E CB -0.562 29.226 29.700 0.145 0.000 0.746 81 E HN 0.348 nan 8.360 nan 0.000 0.450 82 T N 1.360 115.990 114.554 0.127 0.000 2.803 82 T HA -0.132 4.218 4.350 0.000 0.000 0.269 82 T C 1.647 176.388 174.700 0.069 0.000 1.052 82 T CA 1.123 63.346 62.100 0.205 0.000 1.136 82 T CB -0.276 68.741 68.868 0.248 0.000 0.864 82 T HN 0.092 nan 8.240 nan 0.000 0.467 83 L N 0.175 121.289 121.223 -0.181 0.000 2.549 83 L HA 0.054 4.394 4.340 0.000 0.000 0.230 83 L C 0.925 177.357 176.870 -0.731 0.000 1.162 83 L CA 1.364 55.932 54.840 -0.454 0.000 0.834 83 L CB -0.557 41.088 42.059 -0.690 0.000 0.947 83 L HN 0.333 nan 8.230 nan 0.000 0.452 84 Y N -2.028 118.216 120.300 -0.093 0.000 2.500 84 Y HA 0.297 4.847 4.550 0.000 0.000 0.246 84 Y C 1.074 176.913 175.900 -0.101 0.000 1.146 84 Y CA -0.572 57.467 58.100 -0.102 0.000 1.230 84 Y CB 0.247 38.626 38.460 -0.135 0.000 1.214 84 Y HN 0.141 nan 8.280 nan 0.000 0.526 85 Q N 0.958 120.745 119.800 -0.022 0.000 2.317 85 Q HA 0.367 4.707 4.340 0.000 0.000 0.229 85 Q C -0.590 175.065 176.000 -0.574 0.000 0.984 85 Q CA -0.285 55.426 55.803 -0.153 0.000 0.911 85 Q CB 1.350 30.109 28.738 0.034 0.000 1.217 85 Q HN 0.119 nan 8.270 nan 0.000 0.501 86 K N 0.479 120.477 120.400 -0.670 0.000 2.395 86 K HA 0.223 4.543 4.320 0.000 0.000 0.247 86 K C -0.713 175.439 176.600 -0.747 0.000 0.973 86 K CA -0.880 54.991 56.287 -0.695 0.000 0.828 86 K CB 1.490 33.815 32.500 -0.292 0.000 1.272 86 K HN 0.519 nan 8.250 nan 0.000 0.439 87 D N 0.165 120.283 120.400 -0.470 0.000 2.151 87 D HA -0.089 4.551 4.640 0.000 0.000 0.235 87 D C 0.118 176.389 176.300 -0.047 0.000 1.365 87 D CA 0.731 54.660 54.000 -0.119 0.000 0.925 87 D CB 0.624 41.395 40.800 -0.049 0.000 1.316 87 D HN 0.299 nan 8.370 nan 0.000 0.531 88 S N -0.412 115.306 115.700 0.030 0.000 2.602 88 S HA 0.095 4.565 4.470 0.000 0.000 0.246 88 S C -0.129 174.480 174.600 0.016 0.000 1.009 88 S CA -0.322 57.895 58.200 0.027 0.000 1.052 88 S CB -0.234 62.998 63.200 0.054 0.000 0.778 88 S HN 0.267 nan 8.310 nan 0.000 0.455 89 Q N -1.218 118.582 119.800 -0.001 0.000 2.922 89 Q HA 0.417 4.757 4.340 0.000 0.000 0.392 89 Q C 0.316 176.300 176.000 -0.026 0.000 0.689 89 Q CA -0.795 55.006 55.803 -0.003 0.000 0.905 89 Q CB 0.199 28.939 28.738 0.003 0.000 1.222 89 Q HN 0.138 nan 8.270 nan 0.000 0.432 90 G N 0.457 109.239 108.800 -0.031 0.000 3.993 90 G HA2 0.185 4.145 3.960 0.000 0.000 0.294 90 G HA3 0.185 4.145 3.960 0.000 0.000 0.294 90 G C -0.222 174.631 174.900 -0.078 0.000 1.043 90 G CA -0.190 44.875 45.100 -0.058 0.000 0.839 90 G HN 0.171 nan 8.290 nan 0.000 0.516 91 K N 1.293 121.655 120.400 -0.064 0.000 2.379 91 K HA 0.296 4.616 4.320 0.000 0.000 0.284 91 K C 0.371 176.899 176.600 -0.119 0.000 1.044 91 K CA -0.452 55.801 56.287 -0.057 0.000 0.974 91 K CB 0.394 32.887 32.500 -0.011 0.000 0.962 91 K HN 0.047 nan 8.250 nan 0.000 0.474 92 L N 6.125 127.285 121.223 -0.106 0.000 2.513 92 L HA -0.045 4.295 4.340 0.000 0.000 0.272 92 L C 1.057 177.887 176.870 -0.066 0.000 1.187 92 L CA -0.355 54.394 54.840 -0.153 0.000 0.895 92 L CB 0.099 42.099 42.059 -0.097 0.000 1.147 92 L HN 0.783 nan 8.230 nan 0.000 0.483 93 F N 2.523 122.445 119.950 -0.047 0.000 2.087 93 F HA -0.291 4.236 4.527 0.000 0.000 0.299 93 F C 2.526 178.217 175.800 -0.180 0.000 1.100 93 F CA 1.961 59.917 58.000 -0.073 0.000 1.226 93 F CB -0.701 38.266 39.000 -0.056 0.000 0.983 93 F HN 0.574 nan 8.300 nan 0.000 0.479 94 R N 0.217 120.712 120.500 -0.009 0.000 2.159 94 R HA -0.160 4.181 4.340 0.000 0.000 0.237 94 R C 1.639 177.886 176.300 -0.088 0.000 1.131 94 R CA 1.743 57.767 56.100 -0.127 0.000 0.982 94 R CB -0.754 29.432 30.300 -0.190 0.000 0.868 94 R HN 0.244 nan 8.270 nan 0.000 0.453 95 N N 1.192 119.863 118.700 -0.048 0.000 2.207 95 N HA -0.004 4.736 4.740 0.000 0.000 0.182 95 N C 1.943 177.447 175.510 -0.011 0.000 1.020 95 N CA 1.104 54.135 53.050 -0.032 0.000 0.858 95 N CB -0.142 38.331 38.487 -0.023 0.000 0.991 95 N HN 0.227 nan 8.380 nan 0.000 0.427 96 I N 1.291 121.874 120.570 0.022 0.000 2.113 96 I HA -0.317 3.853 4.170 0.000 0.000 0.242 96 I C 1.993 178.114 176.117 0.006 0.000 1.064 96 I CA 1.182 62.510 61.300 0.046 0.000 1.320 96 I CB -0.284 37.794 38.000 0.131 0.000 1.028 96 I HN 0.069 nan 8.210 nan 0.000 0.406 97 L N 0.047 121.238 121.223 -0.053 0.000 1.994 97 L HA -0.232 4.108 4.340 0.000 0.000 0.208 97 L C 2.567 179.405 176.870 -0.052 0.000 1.071 97 L CA 1.421 56.205 54.840 -0.092 0.000 0.745 97 L CB -0.630 41.299 42.059 -0.218 0.000 0.892 97 L HN 0.077 nan 8.230 nan 0.000 0.431 98 K N 0.472 120.839 120.400 -0.054 0.000 2.034 98 K HA -0.237 4.083 4.320 0.000 0.000 0.214 98 K C 2.025 178.617 176.600 -0.013 0.000 1.051 98 K CA 1.752 58.019 56.287 -0.033 0.000 0.931 98 K CB -0.178 32.304 32.500 -0.029 0.000 0.715 98 K HN 0.254 nan 8.250 nan 0.000 0.446 99 E N 0.060 120.256 120.200 -0.007 0.000 2.160 99 E HA -0.176 4.174 4.350 0.000 0.000 0.195 99 E C 0.814 177.420 176.600 0.009 0.000 0.991 99 E CA 1.129 57.531 56.400 0.003 0.000 0.810 99 E CB 0.057 29.761 29.700 0.008 0.000 0.742 99 E HN 0.270 nan 8.360 nan 0.000 0.466 100 K N -0.292 120.115 120.400 0.012 0.000 2.546 100 K HA 0.111 4.431 4.320 0.000 0.000 0.198 100 K C 0.818 177.427 176.600 0.015 0.000 1.028 100 K CA 0.480 56.778 56.287 0.019 0.000 1.150 100 K CB 0.507 33.025 32.500 0.030 0.000 0.876 100 K HN 0.202 nan 8.250 nan 0.000 0.508 101 G N 1.820 110.626 108.800 0.009 0.000 2.148 101 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 101 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 101 G C 0.093 174.999 174.900 0.010 0.000 0.981 101 G CA -0.126 44.979 45.100 0.009 0.000 0.670 101 G HN 0.343 nan 8.290 nan 0.000 0.528 102 I N 1.107 121.682 120.570 0.007 0.000 2.377 102 I HA 0.357 4.527 4.170 0.000 0.000 0.293 102 I C 0.901 177.027 176.117 0.014 0.000 0.987 102 I CA -1.201 60.106 61.300 0.012 0.000 1.185 102 I CB 1.752 39.758 38.000 0.010 0.000 1.341 102 I HN -0.139 nan 8.210 nan 0.000 0.455 103 V N 7.006 126.952 119.914 0.054 0.000 2.655 103 V HA 0.087 4.207 4.120 0.000 0.000 0.300 103 V C 0.381 176.537 176.094 0.104 0.000 1.044 103 V CA -0.315 62.045 62.300 0.100 0.000 1.095 103 V CB 1.220 33.159 31.823 0.195 0.000 0.952 103 V HN 0.401 nan 8.190 nan 0.000 0.485 104 V N 3.653 123.548 119.914 -0.031 0.000 2.547 104 V HA 0.832 4.952 4.120 0.000 0.000 0.299 104 V C 0.675 176.431 176.094 -0.564 0.000 1.040 104 V CA 0.046 62.219 62.300 -0.212 0.000 0.913 104 V CB 1.709 33.398 31.823 -0.222 0.000 0.992 104 V HN 1.060 nan 8.190 nan 0.000 0.449 105 G N 2.713 110.996 108.800 -0.862 0.000 2.600 105 G HA2 0.747 4.707 3.960 0.000 0.000 0.303 105 G HA3 0.747 4.707 3.960 0.000 0.000 0.303 105 G C -1.780 172.728 174.900 -0.654 0.000 1.253 105 G CA -0.557 43.710 45.100 -1.388 0.000 0.974 105 G HN 0.529 nan 8.290 nan 0.000 0.483 106 I N -0.264 119.987 120.570 -0.532 0.000 2.582 106 I HA 0.431 4.601 4.170 0.000 0.000 0.292 106 I C -0.062 175.954 176.117 -0.169 0.000 1.066 106 I CA -1.391 59.680 61.300 -0.383 0.000 1.053 106 I CB 2.086 39.669 38.000 -0.696 0.000 1.241 106 I HN 0.472 nan 8.210 nan 0.000 0.421 107 K N 7.405 127.770 120.400 -0.058 0.000 2.339 107 K HA 0.261 4.581 4.320 0.000 0.000 0.286 107 K C -0.579 176.048 176.600 0.045 0.000 1.050 107 K CA 0.033 56.341 56.287 0.035 0.000 0.956 107 K CB 0.588 33.142 32.500 0.089 0.000 0.990 107 K HN 0.837 nan 8.250 nan 0.000 0.475 108 L N 2.462 123.743 121.223 0.096 0.000 2.575 108 L HA 0.077 4.417 4.340 0.000 0.000 0.228 108 L C 0.507 177.411 176.870 0.056 0.000 1.075 108 L CA -0.293 54.660 54.840 0.188 0.000 0.867 108 L CB -0.118 42.179 42.059 0.396 0.000 1.097 108 L HN 0.773 nan 8.230 nan 0.000 0.485 109 D N -0.469 119.737 120.400 -0.324 0.000 2.371 109 D HA -0.001 4.639 4.640 0.000 0.000 0.242 109 D C 0.244 176.278 176.300 -0.443 0.000 1.218 109 D CA -0.161 53.231 54.000 -1.014 0.000 0.945 109 D CB 0.617 40.274 40.800 -1.905 0.000 1.137 109 D HN 0.002 nan 8.370 nan 0.000 0.464 110 Q N -0.293 119.264 119.800 -0.404 0.000 2.106 110 Q HA 0.382 4.722 4.340 0.000 0.000 0.273 110 Q C -0.406 175.486 176.000 -0.180 0.000 0.853 110 Q CA -0.303 55.394 55.803 -0.177 0.000 1.118 110 Q CB 1.157 29.844 28.738 -0.085 0.000 1.240 110 Q HN 0.802 nan 8.270 nan 0.000 0.445 111 G N -0.553 108.092 108.800 -0.259 0.000 2.619 111 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 111 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 111 G C -0.172 174.623 174.900 -0.174 0.000 1.256 111 G CA -0.756 44.237 45.100 -0.177 0.000 0.826 111 G HN 0.294 nan 8.290 nan 0.000 0.619 112 G N -0.768 107.960 108.800 -0.120 0.000 2.528 112 G HA2 0.973 4.933 3.960 0.000 0.000 0.289 112 G HA3 0.973 4.933 3.960 0.000 0.000 0.289 112 G C 0.159 175.032 174.900 -0.045 0.000 1.192 112 G CA 0.378 45.430 45.100 -0.080 0.000 0.921 112 G HN 2.220 nan 8.290 nan 0.000 0.512 113 A N 1.055 123.862 122.820 -0.022 0.000 2.459 113 A HA 0.780 5.100 4.320 0.000 0.000 0.296 113 A C -2.771 174.813 177.584 -0.001 0.000 1.039 113 A CA -1.263 50.770 52.037 -0.007 0.000 0.698 113 A CB 2.030 21.032 19.000 0.003 0.000 1.261 113 A HN 0.548 nan 8.150 nan 0.000 0.405 114 P HA 0.185 nan 4.420 nan 0.000 0.268 114 P C -0.836 176.469 177.300 0.008 0.000 1.205 114 P CA -0.079 63.022 63.100 0.002 0.000 0.771 114 P CB 0.827 32.528 31.700 0.002 0.000 0.858 115 L N 3.255 124.484 121.223 0.010 0.000 2.264 115 L HA 0.406 4.746 4.340 0.000 0.000 0.287 115 L C 0.695 177.572 176.870 0.012 0.000 1.039 115 L CA -0.837 54.011 54.840 0.014 0.000 0.829 115 L CB -0.119 41.949 42.059 0.015 0.000 1.211 115 L HN 0.458 nan 8.230 nan 0.000 0.427 116 A N 3.358 126.185 122.820 0.012 0.000 2.492 116 A HA 0.457 4.777 4.320 0.000 0.000 0.236 116 A C 1.271 178.862 177.584 0.011 0.000 1.078 116 A CA 0.403 52.446 52.037 0.010 0.000 0.773 116 A CB -0.330 18.677 19.000 0.010 0.000 1.023 116 A HN 1.544 nan 8.150 nan 0.000 0.504 117 G N 0.291 109.097 108.800 0.010 0.000 2.249 117 G HA2 -0.100 3.860 3.960 0.000 0.000 0.273 117 G HA3 -0.100 3.860 3.960 0.000 0.000 0.273 117 G C 0.265 175.172 174.900 0.012 0.000 1.036 117 G CA 0.790 45.896 45.100 0.011 0.000 0.824 117 G HN 1.247 nan 8.290 nan 0.000 0.504 118 T N -0.839 113.721 114.554 0.011 0.000 2.901 118 T HA 0.507 4.857 4.350 0.000 0.000 0.293 118 T C -0.104 174.603 174.700 0.012 0.000 1.084 118 T CA -0.390 61.717 62.100 0.012 0.000 1.008 118 T CB 1.295 70.171 68.868 0.013 0.000 1.170 118 T HN 0.264 nan 8.240 nan 0.000 0.509 119 N N 1.939 120.647 118.700 0.014 0.000 2.807 119 N HA 0.155 4.895 4.740 0.000 0.000 0.259 119 N C -0.017 175.500 175.510 0.012 0.000 1.149 119 N CA 0.061 53.119 53.050 0.013 0.000 1.042 119 N CB -0.729 37.768 38.487 0.017 0.000 1.367 119 N HN 0.659 nan 8.380 nan 0.000 0.516 120 K N -0.003 120.402 120.400 0.009 0.000 3.209 120 K HA -0.225 4.095 4.320 0.000 0.000 0.289 120 K C -0.571 176.031 176.600 0.004 0.000 1.191 120 K CA 0.895 57.186 56.287 0.006 0.000 0.851 120 K CB -0.984 31.520 32.500 0.007 0.000 1.242 120 K HN 0.672 nan 8.250 nan 0.000 0.480 121 E N 0.427 120.630 120.200 0.006 0.000 2.371 121 E HA 0.264 4.614 4.350 0.000 0.000 0.257 121 E C 0.624 177.227 176.600 0.004 0.000 1.134 121 E CA 0.243 56.646 56.400 0.005 0.000 0.919 121 E CB 0.876 30.582 29.700 0.009 0.000 1.025 121 E HN 0.310 nan 8.360 nan 0.000 0.438 122 T N -1.698 112.858 114.554 0.004 0.000 2.838 122 T HA 0.629 4.979 4.350 0.000 0.000 0.292 122 T C -0.292 174.417 174.700 0.014 0.000 1.113 122 T CA -0.974 61.128 62.100 0.003 0.000 1.008 122 T CB 1.668 70.530 68.868 -0.010 0.000 1.259 122 T HN 0.500 nan 8.240 nan 0.000 0.520 123 T N -0.450 114.116 114.554 0.019 0.000 2.742 123 T HA 0.778 5.128 4.350 0.000 0.000 0.282 123 T C -1.011 173.709 174.700 0.033 0.000 1.025 123 T CA -0.898 61.230 62.100 0.047 0.000 1.020 123 T CB 1.141 70.052 68.868 0.071 0.000 1.317 123 T HN 0.656 nan 8.240 nan 0.000 0.538 124 I N 0.809 121.432 120.570 0.088 0.000 2.828 124 I HA 0.417 4.587 4.170 0.000 0.000 0.302 124 I C -0.315 175.852 176.117 0.084 0.000 1.101 124 I CA -0.873 60.422 61.300 -0.010 0.000 1.031 124 I CB 2.151 40.074 38.000 -0.129 0.000 1.231 124 I HN 0.768 nan 8.210 nan 0.000 0.427 125 Q N 1.630 121.399 119.800 -0.052 0.000 2.240 125 Q HA 0.730 5.070 4.340 0.000 0.000 0.260 125 Q C 0.402 176.403 176.000 0.002 0.000 1.018 125 Q CA -0.680 55.147 55.803 0.039 0.000 0.898 125 Q CB 2.360 31.097 28.738 -0.002 0.000 1.301 125 Q HN 0.967 nan 8.270 nan 0.000 0.469 126 G N -0.299 108.597 108.800 0.159 0.000 2.227 126 G HA2 -0.190 3.770 3.960 0.000 0.000 0.168 126 G HA3 -0.190 3.770 3.960 0.000 0.000 0.168 126 G C 0.513 175.640 174.900 0.377 0.000 1.006 126 G CA -0.196 45.029 45.100 0.208 0.000 0.684 126 G HN 0.475 nan 8.290 nan 0.000 0.489 127 L N 0.867 122.301 121.223 0.353 0.000 2.291 127 L HA 0.170 4.510 4.340 0.000 0.000 0.214 127 L C 0.569 177.531 176.870 0.153 0.000 1.120 127 L CA 0.360 55.341 54.840 0.235 0.000 0.799 127 L CB -0.311 41.833 42.059 0.142 0.000 0.925 127 L HN 0.073 nan 8.230 nan 0.000 0.446 128 D N 1.407 121.884 120.400 0.128 0.000 2.434 128 D HA 0.169 4.809 4.640 0.000 0.000 0.252 128 D C 1.247 177.589 176.300 0.071 0.000 1.185 128 D CA 1.229 55.278 54.000 0.080 0.000 0.886 128 D CB 0.878 41.713 40.800 0.059 0.000 1.148 128 D HN 0.307 nan 8.370 nan 0.000 0.483 129 G N 2.220 111.052 108.800 0.054 0.000 2.153 129 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 129 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 129 G C 1.021 175.954 174.900 0.055 0.000 0.994 129 G CA 0.509 45.631 45.100 0.037 0.000 0.698 129 G HN 0.510 nan 8.290 nan 0.000 0.521 130 L N 0.942 122.221 121.223 0.093 0.000 2.042 130 L HA 0.069 4.409 4.340 0.000 0.000 0.210 130 L C 2.680 179.615 176.870 0.108 0.000 1.076 130 L CA 3.105 58.029 54.840 0.140 0.000 0.749 130 L CB -1.006 41.168 42.059 0.192 0.000 0.893 130 L HN 0.290 nan 8.230 nan 0.000 0.432 131 S N -0.416 115.326 115.700 0.070 0.000 2.392 131 S HA -0.278 4.192 4.470 0.000 0.000 0.225 131 S C 1.751 176.369 174.600 0.030 0.000 1.041 131 S CA 1.803 60.031 58.200 0.047 0.000 1.100 131 S CB -0.360 62.858 63.200 0.029 0.000 1.029 131 S HN 0.600 nan 8.310 nan 0.000 0.424 132 E N 0.695 120.900 120.200 0.010 0.000 2.114 132 E HA -0.174 4.176 4.350 0.000 0.000 0.199 132 E C 2.157 178.725 176.600 -0.054 0.000 1.008 132 E CA 1.272 57.661 56.400 -0.019 0.000 0.810 132 E CB -0.265 29.419 29.700 -0.027 0.000 0.739 132 E HN 0.382 nan 8.360 nan 0.000 0.456 133 R N -0.546 119.922 120.500 -0.053 0.000 2.075 133 R HA -0.052 4.288 4.340 0.000 0.000 0.232 133 R C 2.364 178.574 176.300 -0.150 0.000 1.126 133 R CA 1.381 57.379 56.100 -0.169 0.000 0.963 133 R CB -0.477 29.809 30.300 -0.024 0.000 0.858 133 R HN 0.244 nan 8.270 nan 0.000 0.435 134 C N -0.421 118.934 119.300 0.093 0.000 2.453 134 C HA -0.046 4.414 4.460 0.000 0.000 0.277 134 C C 2.857 177.921 174.990 0.124 0.000 1.262 134 C CA 0.863 60.001 59.018 0.199 0.000 1.718 134 C CB -0.859 26.974 27.740 0.154 0.000 2.031 134 C HN 0.635 nan 8.230 nan 0.000 0.480 135 A N -0.283 122.566 122.820 0.049 0.000 1.908 135 A HA -0.259 4.061 4.320 0.000 0.000 0.218 135 A C 2.045 179.639 177.584 0.016 0.000 1.181 135 A CA 2.249 54.304 52.037 0.029 0.000 0.627 135 A CB -0.666 18.338 19.000 0.007 0.000 0.818 135 A HN 0.611 nan 8.150 nan 0.000 0.445 136 Q N -1.423 118.350 119.800 -0.045 0.000 2.123 136 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 136 Q C 1.679 177.704 176.000 0.043 0.000 0.966 136 Q CA 1.715 57.489 55.803 -0.048 0.000 0.845 136 Q CB -0.551 28.086 28.738 -0.168 0.000 0.907 136 Q HN 0.678 nan 8.270 nan 0.000 0.439 137 Y N 0.350 120.694 120.300 0.074 0.000 2.181 137 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 137 Y C 2.209 178.117 175.900 0.013 0.000 1.146 137 Y CA 1.556 59.690 58.100 0.056 0.000 1.164 137 Y CB -0.554 37.936 38.460 0.051 0.000 0.982 137 Y HN 0.120 nan 8.280 nan 0.000 0.515 138 K N 0.795 121.308 120.400 0.189 0.000 2.032 138 K HA -0.181 4.139 4.320 0.000 0.000 0.209 138 K C 1.912 178.556 176.600 0.072 0.000 1.048 138 K CA 1.726 58.073 56.287 0.099 0.000 0.927 138 K CB -0.186 32.358 32.500 0.073 0.000 0.712 138 K HN 0.122 nan 8.250 nan 0.000 0.441 139 K N 0.088 120.529 120.400 0.069 0.000 2.209 139 K HA -0.090 4.230 4.320 0.000 0.000 0.204 139 K C 0.715 177.348 176.600 0.055 0.000 1.048 139 K CA 1.450 57.767 56.287 0.049 0.000 0.940 139 K CB 0.056 32.579 32.500 0.039 0.000 0.729 139 K HN 0.220 nan 8.250 nan 0.000 0.451 140 D N -0.768 119.683 120.400 0.085 0.000 2.328 140 D HA 0.068 4.708 4.640 0.000 0.000 0.226 140 D C 0.693 176.992 176.300 -0.001 0.000 1.066 140 D CA 0.590 54.627 54.000 0.063 0.000 0.861 140 D CB 0.746 41.615 40.800 0.115 0.000 0.912 140 D HN 0.367 nan 8.370 nan 0.000 0.521 141 G N -0.055 108.748 108.800 0.006 0.000 2.134 141 G HA2 -0.242 3.718 3.960 0.000 0.000 0.209 141 G HA3 -0.242 3.718 3.960 0.000 0.000 0.209 141 G C 0.289 175.157 174.900 -0.054 0.000 0.993 141 G CA -0.038 45.047 45.100 -0.024 0.000 0.669 141 G HN 0.255 nan 8.290 nan 0.000 0.519 142 V N 0.448 120.330 119.914 -0.053 0.000 2.785 142 V HA 0.501 4.621 4.120 0.000 0.000 0.300 142 V C 0.805 176.863 176.094 -0.061 0.000 1.062 142 V CA 0.299 62.526 62.300 -0.122 0.000 1.029 142 V CB 1.667 33.395 31.823 -0.158 0.000 1.024 142 V HN 0.243 nan 8.190 nan 0.000 0.477 143 D N 0.753 121.108 120.400 -0.075 0.000 2.480 143 D HA 0.188 4.828 4.640 0.000 0.000 0.243 143 D C -0.146 176.227 176.300 0.122 0.000 1.120 143 D CA 0.526 54.551 54.000 0.041 0.000 0.835 143 D CB 1.217 42.074 40.800 0.094 0.000 1.204 143 D HN 0.498 nan 8.370 nan 0.000 0.513 144 F N -0.113 119.834 119.950 -0.007 0.000 2.629 144 F HA 0.776 5.303 4.527 0.000 0.000 0.316 144 F C -0.213 175.599 175.800 0.020 0.000 1.081 144 F CA -1.062 56.942 58.000 0.007 0.000 0.954 144 F CB 1.480 40.481 39.000 0.001 0.000 1.337 144 F HN -0.201 nan 8.300 nan 0.000 0.474 145 G N 0.857 109.818 108.800 0.268 0.000 2.658 145 G HA2 0.603 4.563 3.960 0.000 0.000 0.292 145 G HA3 0.603 4.563 3.960 0.000 0.000 0.292 145 G C -2.263 172.882 174.900 0.410 0.000 1.320 145 G CA -1.057 44.167 45.100 0.205 0.000 0.933 145 G HN 0.704 nan 8.290 nan 0.000 0.476 146 K N -0.017 120.585 120.400 0.337 0.000 2.464 146 K HA 0.409 4.729 4.320 0.000 0.000 0.253 146 K C -2.211 174.485 176.600 0.160 0.000 0.933 146 K CA -0.795 55.668 56.287 0.293 0.000 0.801 146 K CB 2.646 35.267 32.500 0.200 0.000 1.271 146 K HN 0.586 nan 8.250 nan 0.000 0.430 147 W N 5.781 126.941 121.300 -0.233 0.000 2.968 147 W HA 0.382 5.042 4.660 0.000 0.000 0.337 147 W C -1.551 174.812 176.519 -0.260 0.000 1.060 147 W CA -0.525 56.526 57.345 -0.489 0.000 1.240 147 W CB 1.192 29.762 29.460 -1.484 0.000 1.370 147 W HN 0.649 nan 8.180 nan 0.000 0.459 148 R N 4.073 124.402 120.500 -0.285 0.000 2.393 148 R HA 0.727 5.067 4.340 0.000 0.000 0.310 148 R C -0.721 175.490 176.300 -0.148 0.000 0.968 148 R CA -0.185 55.845 56.100 -0.116 0.000 0.867 148 R CB 1.505 31.731 30.300 -0.122 0.000 1.124 148 R HN 0.458 nan 8.270 nan 0.000 0.450 149 A N 3.412 126.249 122.820 0.028 0.000 2.340 149 A HA 0.637 4.957 4.320 0.000 0.000 0.331 149 A C -1.134 176.454 177.584 0.007 0.000 1.140 149 A CA -0.643 51.420 52.037 0.043 0.000 0.801 149 A CB 1.845 20.916 19.000 0.119 0.000 1.234 149 A HN 0.476 nan 8.150 nan 0.000 0.469 150 V N 2.643 122.554 119.914 -0.005 0.000 2.443 150 V HA 0.504 4.624 4.120 0.000 0.000 0.293 150 V C -0.652 175.438 176.094 -0.007 0.000 1.021 150 V CA -0.098 62.194 62.300 -0.013 0.000 0.848 150 V CB 0.849 32.654 31.823 -0.030 0.000 0.998 150 V HN 0.752 nan 8.190 nan 0.000 0.424 151 L N 5.647 126.865 121.223 -0.008 0.000 2.371 151 L HA 0.826 5.166 4.340 0.000 0.000 0.262 151 L C -0.185 176.671 176.870 -0.024 0.000 1.006 151 L CA -0.749 54.084 54.840 -0.012 0.000 0.818 151 L CB 2.378 44.430 42.059 -0.012 0.000 1.354 151 L HN 0.756 nan 8.230 nan 0.000 0.415 152 R N 1.483 121.966 120.500 -0.028 0.000 2.808 152 R HA 0.731 5.071 4.340 0.000 0.000 0.272 152 R C -1.521 174.739 176.300 -0.067 0.000 0.995 152 R CA -0.857 55.219 56.100 -0.040 0.000 0.917 152 R CB 1.837 32.130 30.300 -0.012 0.000 1.217 152 R HN 0.468 nan 8.270 nan 0.000 0.471 153 I N 1.546 122.043 120.570 -0.122 0.000 2.331 153 I HA 0.663 4.833 4.170 0.000 0.000 0.292 153 I C 0.004 176.101 176.117 -0.033 0.000 0.998 153 I CA -0.390 60.803 61.300 -0.179 0.000 1.267 153 I CB 1.333 39.005 38.000 -0.547 0.000 1.386 153 I HN 1.000 nan 8.210 nan 0.000 0.476 154 A N 4.846 127.679 122.820 0.021 0.000 2.375 154 A HA 0.235 4.555 4.320 0.000 0.000 0.299 154 A C -1.488 176.130 177.584 0.056 0.000 1.044 154 A CA -0.713 51.357 52.037 0.054 0.000 0.585 154 A CB 0.438 19.462 19.000 0.039 0.000 1.438 154 A HN 0.566 nan 8.150 nan 0.000 0.574 155 D N 0.757 121.186 120.400 0.047 0.000 2.472 155 D HA 0.300 4.940 4.640 0.000 0.000 0.248 155 D C 0.410 176.731 176.300 0.035 0.000 1.174 155 D CA 1.410 55.434 54.000 0.040 0.000 0.883 155 D CB 0.084 40.903 40.800 0.031 0.000 1.149 155 D HN 0.556 nan 8.370 nan 0.000 0.488 156 Q N 0.767 120.590 119.800 0.038 0.000 2.461 156 Q HA -0.222 4.118 4.340 0.000 0.000 0.273 156 Q C -0.868 175.153 176.000 0.034 0.000 1.163 156 Q CA 0.621 56.445 55.803 0.035 0.000 0.929 156 Q CB -1.600 27.154 28.738 0.026 0.000 1.334 156 Q HN 0.455 nan 8.270 nan 0.000 0.499 157 C N -0.694 118.628 119.300 0.035 0.000 2.712 157 C HA 0.562 5.022 4.460 0.000 0.000 0.308 157 C C -2.305 172.695 174.990 0.017 0.000 1.201 157 C CA -1.646 57.386 59.018 0.022 0.000 1.554 157 C CB 1.739 29.488 27.740 0.014 0.000 2.117 157 C HN 0.123 nan 8.230 nan 0.000 0.480 158 P HA 0.196 nan 4.420 nan 0.000 0.276 158 P C -0.271 177.044 177.300 0.025 0.000 1.235 158 P CA 0.230 63.335 63.100 0.010 0.000 0.772 158 P CB 0.595 32.297 31.700 0.004 0.000 0.871 159 S N 1.327 117.041 115.700 0.023 0.000 2.655 159 S HA 0.169 4.639 4.470 0.000 0.000 0.265 159 S C 1.286 175.901 174.600 0.025 0.000 1.240 159 S CA -0.303 57.913 58.200 0.026 0.000 0.986 159 S CB 0.241 63.455 63.200 0.022 0.000 0.985 159 S HN 0.319 nan 8.310 nan 0.000 0.562 160 S N 0.440 116.156 115.700 0.026 0.000 2.382 160 S HA -0.121 4.349 4.470 0.000 0.000 0.228 160 S C 1.740 176.350 174.600 0.018 0.000 1.027 160 S CA 1.281 59.494 58.200 0.022 0.000 0.991 160 S CB -0.796 62.417 63.200 0.022 0.000 0.823 160 S HN 0.692 nan 8.310 nan 0.000 0.469 161 L N 1.653 122.887 121.223 0.018 0.000 2.109 161 L HA 0.121 4.461 4.340 0.000 0.000 0.207 161 L C 2.246 179.127 176.870 0.018 0.000 1.086 161 L CA 1.608 56.459 54.840 0.017 0.000 0.760 161 L CB -0.779 41.291 42.059 0.017 0.000 0.910 161 L HN 0.208 nan 8.230 nan 0.000 0.437 162 A N 0.079 122.909 122.820 0.017 0.000 1.873 162 A HA -0.110 4.210 4.320 0.000 0.000 0.215 162 A C 2.233 179.825 177.584 0.015 0.000 1.186 162 A CA 2.040 54.087 52.037 0.017 0.000 0.616 162 A CB -0.858 18.151 19.000 0.014 0.000 0.823 162 A HN 0.515 nan 8.150 nan 0.000 0.442 163 I N -0.048 120.529 120.570 0.011 0.000 2.353 163 I HA -0.269 3.901 4.170 0.000 0.000 0.248 163 I C 2.813 178.930 176.117 0.000 0.000 1.119 163 I CA 1.542 62.844 61.300 0.004 0.000 1.417 163 I CB -0.324 37.678 38.000 0.003 0.000 1.078 163 I HN 0.603 nan 8.210 nan 0.000 0.421 164 Q N 1.637 121.440 119.800 0.005 0.000 2.050 164 Q HA -0.302 4.038 4.340 0.000 0.000 0.202 164 Q C 2.031 178.032 176.000 0.002 0.000 0.980 164 Q CA 2.309 58.114 55.803 0.003 0.000 0.840 164 Q CB -0.180 28.563 28.738 0.009 0.000 0.898 164 Q HN 0.537 nan 8.270 nan 0.000 0.424 165 E N 0.582 120.789 120.200 0.012 0.000 2.112 165 E HA -0.103 4.247 4.350 0.000 0.000 0.190 165 E C 1.711 178.325 176.600 0.022 0.000 0.979 165 E CA 1.336 57.748 56.400 0.019 0.000 0.814 165 E CB -0.140 29.576 29.700 0.027 0.000 0.762 165 E HN 0.416 nan 8.360 nan 0.000 0.460 166 N N 0.345 119.062 118.700 0.028 0.000 2.244 166 N HA -0.126 4.614 4.740 0.000 0.000 0.183 166 N C 1.662 177.171 175.510 -0.003 0.000 1.016 166 N CA 1.159 54.237 53.050 0.046 0.000 0.866 166 N CB -0.128 38.390 38.487 0.053 0.000 0.980 166 N HN 0.327 nan 8.380 nan 0.000 0.430 167 A N 1.791 124.591 122.820 -0.032 0.000 1.933 167 A HA -0.121 4.199 4.320 0.000 0.000 0.218 167 A C 2.067 179.564 177.584 -0.146 0.000 1.175 167 A CA 1.140 53.126 52.037 -0.085 0.000 0.628 167 A CB -0.300 18.659 19.000 -0.069 0.000 0.814 167 A HN 0.268 nan 8.150 nan 0.000 0.444 168 N N 0.313 118.944 118.700 -0.115 0.000 2.135 168 N HA -0.075 4.665 4.740 0.000 0.000 0.186 168 N C 2.052 177.416 175.510 -0.244 0.000 1.027 168 N CA 1.410 54.358 53.050 -0.171 0.000 0.849 168 N CB -0.536 37.942 38.487 -0.015 0.000 1.002 168 N HN 0.438 nan 8.380 nan 0.000 0.425 169 A N 2.044 124.782 122.820 -0.135 0.000 1.873 169 A HA -0.115 4.205 4.320 0.000 0.000 0.218 169 A C 2.410 179.727 177.584 -0.445 0.000 1.193 169 A CA 1.137 53.068 52.037 -0.178 0.000 0.629 169 A CB -1.026 18.002 19.000 0.046 0.000 0.826 169 A HN 0.213 nan 8.150 nan 0.000 0.447 170 L N -1.039 119.963 121.223 -0.369 0.000 2.129 170 L HA -0.264 4.076 4.340 0.000 0.000 0.212 170 L C 2.997 179.650 176.870 -0.360 0.000 1.087 170 L CA 1.179 55.742 54.840 -0.461 0.000 0.757 170 L CB -0.372 41.553 42.059 -0.224 0.000 0.896 170 L HN 0.501 nan 8.230 nan 0.000 0.434 171 A N -0.846 121.705 122.820 -0.449 0.000 1.903 171 A HA -0.082 4.238 4.320 0.000 0.000 0.213 171 A C 2.335 179.596 177.584 -0.539 0.000 1.185 171 A CA 0.525 52.232 52.037 -0.550 0.000 0.628 171 A CB -0.238 18.186 19.000 -0.960 0.000 0.830 171 A HN 0.187 nan 8.150 nan 0.000 0.446 172 R N -0.930 119.247 120.500 -0.539 0.000 2.080 172 R HA -0.205 4.135 4.340 0.000 0.000 0.236 172 R C 2.103 178.263 176.300 -0.234 0.000 1.137 172 R CA 1.988 57.948 56.100 -0.233 0.000 0.943 172 R CB -1.238 28.986 30.300 -0.127 0.000 0.846 172 R HN 0.785 nan 8.270 nan 0.000 0.431 173 Y N 1.042 121.027 120.300 -0.526 0.000 2.315 173 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 173 Y C 2.095 177.824 175.900 -0.286 0.000 1.154 173 Y CA 1.330 59.121 58.100 -0.516 0.000 1.229 173 Y CB -0.262 37.521 38.460 -1.129 0.000 0.980 173 Y HN 0.067 nan 8.280 nan 0.000 0.540 174 A N -0.515 121.928 122.820 -0.628 0.000 1.929 174 A HA -0.111 4.209 4.320 0.000 0.000 0.216 174 A C 2.478 179.851 177.584 -0.352 0.000 1.176 174 A CA 1.442 53.098 52.037 -0.635 0.000 0.628 174 A CB -1.299 17.485 19.000 -0.360 0.000 0.816 174 A HN 0.531 nan 8.150 nan 0.000 0.444 175 S N -0.146 115.422 115.700 -0.220 0.000 2.356 175 S HA -0.134 4.336 4.470 0.000 0.000 0.223 175 S C 1.944 176.501 174.600 -0.071 0.000 1.032 175 S CA 1.505 59.658 58.200 -0.078 0.000 1.005 175 S CB -0.501 62.706 63.200 0.012 0.000 0.867 175 S HN 0.480 nan 8.310 nan 0.000 0.449 176 I N 0.888 121.407 120.570 -0.086 0.000 2.179 176 I HA -0.225 3.945 4.170 0.000 0.000 0.242 176 I C 2.624 178.707 176.117 -0.056 0.000 1.088 176 I CA 1.040 62.313 61.300 -0.046 0.000 1.357 176 I CB -0.626 37.361 38.000 -0.022 0.000 1.051 176 I HN 0.429 nan 8.210 nan 0.000 0.409 177 C N 0.559 119.775 119.300 -0.140 0.000 2.413 177 C HA -0.199 4.261 4.460 0.000 0.000 0.276 177 C C 2.870 177.830 174.990 -0.050 0.000 1.248 177 C CA 1.005 59.964 59.018 -0.099 0.000 1.742 177 C CB -1.120 26.482 27.740 -0.230 0.000 2.017 177 C HN 0.525 nan 8.230 nan 0.000 0.481 178 Q N -0.484 119.280 119.800 -0.060 0.000 2.135 178 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 178 Q C 2.103 178.103 176.000 -0.000 0.000 0.981 178 Q CA 1.152 56.950 55.803 -0.008 0.000 0.856 178 Q CB -0.318 28.429 28.738 0.016 0.000 0.902 178 Q HN 0.636 nan 8.270 nan 0.000 0.425 179 Q N 0.091 119.889 119.800 -0.003 0.000 2.435 179 Q HA 0.030 4.370 4.340 0.000 0.000 0.207 179 Q C 0.614 176.619 176.000 0.008 0.000 0.956 179 Q CA 0.663 56.468 55.803 0.002 0.000 0.917 179 Q CB 0.201 28.942 28.738 0.005 0.000 0.997 179 Q HN 0.376 nan 8.270 nan 0.000 0.497 180 N N -0.804 117.904 118.700 0.015 0.000 2.275 180 N HA 0.134 4.874 4.740 0.000 0.000 0.236 180 N C 0.237 175.768 175.510 0.035 0.000 1.154 180 N CA 0.561 53.628 53.050 0.028 0.000 0.866 180 N CB 1.390 39.904 38.487 0.045 0.000 1.093 180 N HN 0.240 nan 8.380 nan 0.000 0.515 181 G N 1.110 109.926 108.800 0.028 0.000 2.143 181 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 181 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 181 G C -0.150 174.780 174.900 0.051 0.000 0.991 181 G CA 0.137 45.258 45.100 0.035 0.000 0.689 181 G HN 0.269 nan 8.290 nan 0.000 0.522 182 L N 0.008 121.263 121.223 0.053 0.000 2.346 182 L HA 0.641 4.981 4.340 0.000 0.000 0.274 182 L C 0.523 177.439 176.870 0.078 0.000 1.007 182 L CA -1.388 53.497 54.840 0.074 0.000 0.818 182 L CB 2.220 44.325 42.059 0.076 0.000 1.284 182 L HN -0.101 nan 8.230 nan 0.000 0.424 183 V N 4.470 124.462 119.914 0.131 0.000 2.488 183 V HA 0.206 4.326 4.120 0.000 0.000 0.277 183 V C -1.876 174.289 176.094 0.119 0.000 1.046 183 V CA -1.172 61.194 62.300 0.110 0.000 0.986 183 V CB 1.157 33.044 31.823 0.106 0.000 0.989 183 V HN 0.568 nan 8.190 nan 0.000 0.475 184 P HA 0.334 nan 4.420 nan 0.000 0.286 184 P C -0.641 176.724 177.300 0.107 0.000 1.269 184 P CA -0.260 62.844 63.100 0.006 0.000 0.787 184 P CB 1.162 32.674 31.700 -0.312 0.000 0.920 185 I N 3.896 124.621 120.570 0.259 0.000 2.297 185 I HA 0.129 4.299 4.170 0.000 0.000 0.291 185 I C 0.296 176.558 176.117 0.241 0.000 1.033 185 I CA -0.863 60.544 61.300 0.178 0.000 1.253 185 I CB 1.327 39.428 38.000 0.169 0.000 1.396 185 I HN 0.017 nan 8.210 nan 0.000 0.476 186 V N 6.907 126.904 119.914 0.139 0.000 2.372 186 V HA 0.105 4.225 4.120 0.000 0.000 0.261 186 V C 0.455 176.594 176.094 0.075 0.000 1.055 186 V CA -0.290 62.086 62.300 0.127 0.000 0.930 186 V CB 0.789 32.603 31.823 -0.015 0.000 1.031 186 V HN 0.724 nan 8.190 nan 0.000 0.479 187 E N 8.490 128.756 120.200 0.110 0.000 2.256 187 E HA 0.366 4.716 4.350 0.000 0.000 0.243 187 E C -2.658 173.984 176.600 0.070 0.000 0.925 187 E CA -2.018 54.425 56.400 0.072 0.000 0.748 187 E CB 1.776 31.520 29.700 0.073 0.000 1.206 187 E HN 0.438 nan 8.360 nan 0.000 0.428 188 P HA 0.183 nan 4.420 nan 0.000 0.238 188 P C -0.878 176.440 177.300 0.029 0.000 1.758 188 P CA -0.301 62.819 63.100 0.033 0.000 1.142 188 P CB 0.398 32.101 31.700 0.006 0.000 1.722 189 E N 2.572 122.789 120.200 0.028 0.000 2.289 189 E HA 0.212 4.562 4.350 0.000 0.000 0.278 189 E C -0.820 175.787 176.600 0.011 0.000 1.032 189 E CA -0.660 55.756 56.400 0.025 0.000 0.854 189 E CB 0.830 30.544 29.700 0.023 0.000 1.046 189 E HN 0.047 nan 8.360 nan 0.000 0.409 190 V N 6.881 126.801 119.914 0.010 0.000 2.320 190 V HA 0.081 4.201 4.120 0.000 0.000 0.265 190 V C 0.317 176.410 176.094 -0.003 0.000 1.048 190 V CA -0.653 61.641 62.300 -0.011 0.000 0.865 190 V CB 0.335 32.141 31.823 -0.028 0.000 1.043 190 V HN 0.724 nan 8.190 nan 0.000 0.474 191 I N 9.299 129.866 120.570 -0.004 0.000 2.919 191 I HA 0.050 4.220 4.170 0.000 0.000 0.303 191 I C -0.741 175.403 176.117 0.044 0.000 1.221 191 I CA -1.421 59.882 61.300 0.004 0.000 1.444 191 I CB 0.728 38.726 38.000 -0.004 0.000 1.331 191 I HN 0.458 nan 8.210 nan 0.000 0.572 192 P HA 0.061 nan 4.420 nan 0.000 0.255 192 P C -0.242 177.130 177.300 0.120 0.000 1.248 192 P CA -0.174 62.994 63.100 0.112 0.000 0.807 192 P CB 0.155 31.872 31.700 0.029 0.000 1.150 193 D N 1.041 121.489 120.400 0.079 0.000 2.525 193 D HA 0.340 4.980 4.640 0.000 0.000 0.235 193 D C 1.396 177.802 176.300 0.177 0.000 1.137 193 D CA 1.970 56.024 54.000 0.090 0.000 0.868 193 D CB -0.091 40.738 40.800 0.048 0.000 1.180 193 D HN 0.265 nan 8.370 nan 0.000 0.465 194 G N 1.935 110.810 108.800 0.124 0.000 2.462 194 G HA2 -0.033 3.927 3.960 0.000 0.000 0.685 194 G HA3 -0.033 3.927 3.960 0.000 0.000 0.685 194 G C -0.363 174.509 174.900 -0.046 0.000 1.295 194 G CA -0.137 45.031 45.100 0.114 0.000 0.941 194 G HN 0.506 nan 8.290 nan 0.000 0.554 195 D N -0.750 119.641 120.400 -0.015 0.000 2.395 195 D HA 0.084 4.724 4.640 0.000 0.000 0.213 195 D C 1.109 177.354 176.300 -0.093 0.000 1.110 195 D CA 0.371 54.318 54.000 -0.087 0.000 0.835 195 D CB -0.641 40.151 40.800 -0.014 0.000 0.965 195 D HN 0.908 nan 8.370 nan 0.000 0.505 196 H N 0.913 120.039 119.070 0.095 0.000 2.983 196 H HA 0.133 4.689 4.556 0.000 0.000 0.361 196 H C 0.073 175.468 175.328 0.111 0.000 1.145 196 H CA 0.171 56.304 56.048 0.143 0.000 1.404 196 H CB 0.499 30.352 29.762 0.151 0.000 1.356 196 H HN 0.069 nan 8.280 nan 0.000 0.612 197 D N 1.018 121.561 120.400 0.238 0.000 2.511 197 D HA 0.007 4.647 4.640 0.000 0.000 0.276 197 D C 1.420 177.811 176.300 0.152 0.000 1.220 197 D CA -0.846 53.264 54.000 0.182 0.000 1.077 197 D CB 0.687 41.623 40.800 0.227 0.000 1.126 197 D HN 0.465 nan 8.370 nan 0.000 0.583 198 L N -0.245 120.962 121.223 -0.027 0.000 2.046 198 L HA -0.129 4.211 4.340 0.000 0.000 0.208 198 L C 2.287 179.164 176.870 0.012 0.000 1.077 198 L CA 2.465 57.194 54.840 -0.185 0.000 0.747 198 L CB -0.940 40.731 42.059 -0.647 0.000 0.896 198 L HN 0.718 nan 8.230 nan 0.000 0.432 199 E N -2.045 118.210 120.200 0.091 0.000 2.150 199 E HA -0.323 4.027 4.350 0.000 0.000 0.193 199 E C 2.138 178.857 176.600 0.198 0.000 0.985 199 E CA 1.427 57.903 56.400 0.126 0.000 0.814 199 E CB -0.515 29.256 29.700 0.119 0.000 0.752 199 E HN 0.635 nan 8.360 nan 0.000 0.466 200 H N 0.391 119.512 119.070 0.084 0.000 2.395 200 H HA -0.021 4.535 4.556 0.000 0.000 0.299 200 H C 1.941 177.313 175.328 0.074 0.000 1.070 200 H CA 1.173 57.261 56.048 0.067 0.000 1.356 200 H CB -0.702 29.092 29.762 0.053 0.000 1.401 200 H HN 0.437 nan 8.280 nan 0.000 0.524 201 C N 0.514 119.857 119.300 0.073 0.000 2.422 201 C HA -0.088 4.372 4.460 0.000 0.000 0.279 201 C C 2.721 177.725 174.990 0.024 0.000 1.305 201 C CA 1.531 60.524 59.018 -0.041 0.000 1.757 201 C CB -1.116 26.655 27.740 0.052 0.000 1.962 201 C HN 0.730 nan 8.230 nan 0.000 0.499 202 Q N -1.584 118.265 119.800 0.082 0.000 2.167 202 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 202 Q C 1.976 178.054 176.000 0.131 0.000 0.970 202 Q CA 1.771 57.628 55.803 0.090 0.000 0.855 202 Q CB -0.403 28.386 28.738 0.086 0.000 0.911 202 Q HN 0.895 nan 8.270 nan 0.000 0.438 203 Y N -0.244 120.090 120.300 0.056 0.000 2.286 203 Y HA -0.146 4.404 4.550 0.000 0.000 0.293 203 Y C 1.913 177.838 175.900 0.041 0.000 1.124 203 Y CA 1.160 59.301 58.100 0.068 0.000 1.178 203 Y CB 0.057 38.589 38.460 0.119 0.000 1.010 203 Y HN -0.083 nan 8.280 nan 0.000 0.536 204 V N -0.347 119.687 119.914 0.200 0.000 2.244 204 V HA -0.309 3.811 4.120 0.000 0.000 0.244 204 V C 2.256 178.340 176.094 -0.016 0.000 1.042 204 V CA 2.496 64.833 62.300 0.061 0.000 1.006 204 V CB -1.078 30.710 31.823 -0.058 0.000 0.641 204 V HN 0.457 nan 8.190 nan 0.000 0.446 205 T N -0.326 114.220 114.554 -0.014 0.000 2.685 205 T HA -0.287 4.063 4.350 0.000 0.000 0.268 205 T C 1.760 176.454 174.700 -0.010 0.000 1.034 205 T CA 2.004 64.101 62.100 -0.005 0.000 1.149 205 T CB -0.340 68.537 68.868 0.015 0.000 0.860 205 T HN 0.583 nan 8.240 nan 0.000 0.449 206 E N 0.323 120.505 120.200 -0.030 0.000 2.204 206 E HA -0.124 4.226 4.350 0.000 0.000 0.195 206 E C 2.284 178.832 176.600 -0.086 0.000 0.990 206 E CA 0.782 57.150 56.400 -0.054 0.000 0.821 206 E CB -0.047 29.600 29.700 -0.088 0.000 0.750 206 E HN 0.451 nan 8.360 nan 0.000 0.477 207 K N 0.894 121.220 120.400 -0.123 0.000 2.116 207 K HA -0.077 4.243 4.320 0.000 0.000 0.203 207 K C 2.034 178.606 176.600 -0.047 0.000 1.052 207 K CA 0.739 56.956 56.287 -0.117 0.000 0.952 207 K CB 0.182 32.592 32.500 -0.150 0.000 0.729 207 K HN -0.046 nan 8.250 nan 0.000 0.446 208 V N 2.342 122.238 119.914 -0.029 0.000 2.261 208 V HA -0.271 3.849 4.120 0.000 0.000 0.246 208 V C 2.464 178.561 176.094 0.004 0.000 1.047 208 V CA 1.668 63.961 62.300 -0.012 0.000 1.015 208 V CB -0.443 31.375 31.823 -0.008 0.000 0.642 208 V HN 0.301 nan 8.190 nan 0.000 0.446 209 L N 0.218 121.458 121.223 0.027 0.000 2.017 209 L HA -0.156 4.184 4.340 0.000 0.000 0.208 209 L C 2.773 179.716 176.870 0.123 0.000 1.073 209 L CA 1.656 56.553 54.840 0.096 0.000 0.745 209 L CB -0.935 41.185 42.059 0.101 0.000 0.894 209 L HN 0.364 nan 8.230 nan 0.000 0.432 210 A N -0.011 122.843 122.820 0.057 0.000 2.024 210 A HA -0.179 4.141 4.320 0.000 0.000 0.220 210 A C 2.452 180.063 177.584 0.044 0.000 1.164 210 A CA 1.874 53.942 52.037 0.053 0.000 0.643 210 A CB -0.565 18.436 19.000 0.001 0.000 0.806 210 A HN 0.448 nan 8.150 nan 0.000 0.451 211 A N -0.924 121.904 122.820 0.013 0.000 1.935 211 A HA 0.182 4.502 4.320 0.000 0.000 0.214 211 A C 2.156 179.720 177.584 -0.033 0.000 1.178 211 A CA 1.232 53.266 52.037 -0.006 0.000 0.640 211 A CB -0.639 18.352 19.000 -0.014 0.000 0.825 211 A HN 0.311 nan 8.150 nan 0.000 0.447 212 V N -1.218 118.663 119.914 -0.056 0.000 2.295 212 V HA -0.290 3.830 4.120 0.000 0.000 0.246 212 V C 2.331 178.265 176.094 -0.267 0.000 1.049 212 V CA 2.007 64.198 62.300 -0.182 0.000 1.024 212 V CB -1.040 30.641 31.823 -0.236 0.000 0.648 212 V HN 0.666 nan 8.190 nan 0.000 0.447 213 Y N 0.256 120.535 120.300 -0.036 0.000 2.421 213 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 213 Y C 2.394 178.280 175.900 -0.023 0.000 1.136 213 Y CA 1.701 59.782 58.100 -0.031 0.000 1.255 213 Y CB -0.268 38.176 38.460 -0.026 0.000 0.991 213 Y HN 0.187 nan 8.280 nan 0.000 0.552 214 K N 0.564 121.000 120.400 0.059 0.000 2.103 214 K HA -0.058 4.262 4.320 0.000 0.000 0.204 214 K C 2.123 178.727 176.600 0.008 0.000 1.052 214 K CA 1.254 57.561 56.287 0.033 0.000 0.945 214 K CB -0.436 32.077 32.500 0.021 0.000 0.722 214 K HN 0.138 nan 8.250 nan 0.000 0.443 215 A N 0.598 123.404 122.820 -0.025 0.000 1.841 215 A HA -0.081 4.239 4.320 0.000 0.000 0.214 215 A C 2.026 179.608 177.584 -0.003 0.000 1.195 215 A CA 1.434 53.467 52.037 -0.007 0.000 0.611 215 A CB -0.883 18.066 19.000 -0.085 0.000 0.835 215 A HN 0.283 nan 8.150 nan 0.000 0.443 216 L N 0.485 121.640 121.223 -0.113 0.000 2.089 216 L HA -0.248 4.092 4.340 0.000 0.000 0.213 216 L C 2.161 179.031 176.870 -0.001 0.000 1.079 216 L CA 2.372 57.149 54.840 -0.105 0.000 0.758 216 L CB -1.028 40.905 42.059 -0.210 0.000 0.891 216 L HN 0.692 nan 8.230 nan 0.000 0.433 217 N N -1.317 117.393 118.700 0.017 0.000 2.216 217 N HA -0.158 4.582 4.740 0.000 0.000 0.183 217 N C 1.397 176.872 175.510 -0.058 0.000 1.017 217 N CA 1.001 54.060 53.050 0.016 0.000 0.861 217 N CB 0.094 38.604 38.487 0.038 0.000 0.986 217 N HN 0.279 nan 8.380 nan 0.000 0.428 218 D N -0.389 119.976 120.400 -0.058 0.000 2.219 218 D HA -0.127 4.513 4.640 0.000 0.000 0.205 218 D C 0.812 176.853 176.300 -0.432 0.000 0.970 218 D CA 0.957 54.841 54.000 -0.192 0.000 0.851 218 D CB -0.362 40.377 40.800 -0.102 0.000 0.943 218 D HN 0.525 nan 8.370 nan 0.000 0.488 219 H N -0.209 118.672 119.070 -0.315 0.000 2.547 219 H HA 0.027 4.583 4.556 0.000 0.000 0.274 219 H C 0.098 175.311 175.328 -0.191 0.000 1.024 219 H CA 0.377 56.271 56.048 -0.256 0.000 1.155 219 H CB -0.056 29.629 29.762 -0.129 0.000 1.344 219 H HN 0.416 nan 8.280 nan 0.000 0.598 220 H N -2.554 116.567 119.070 0.084 0.000 3.179 220 H HA -0.146 4.410 4.556 0.000 0.000 0.250 220 H C 0.385 175.767 175.328 0.090 0.000 1.142 220 H CA 0.267 56.359 56.048 0.074 0.000 1.165 220 H CB -1.912 27.884 29.762 0.057 0.000 1.253 220 H HN 0.032 nan 8.280 nan 0.000 0.325 221 V N 0.652 120.647 119.914 0.134 0.000 2.788 221 V HA -0.158 3.962 4.120 0.000 0.000 0.307 221 V C 0.750 176.941 176.094 0.162 0.000 1.069 221 V CA 0.495 62.861 62.300 0.110 0.000 1.173 221 V CB 0.089 31.922 31.823 0.016 0.000 0.925 221 V HN 0.318 nan 8.190 nan 0.000 0.492 222 Y N 4.961 125.284 120.300 0.038 0.000 2.613 222 Y HA 0.276 4.826 4.550 0.000 0.000 0.354 222 Y C 0.951 176.877 175.900 0.044 0.000 1.063 222 Y CA -0.560 57.565 58.100 0.042 0.000 1.384 222 Y CB 0.034 38.511 38.460 0.029 0.000 1.199 222 Y HN 0.593 nan 8.280 nan 0.000 0.517 223 L N 3.145 124.274 121.223 -0.157 0.000 2.081 223 L HA -0.230 4.110 4.340 0.000 0.000 0.212 223 L C 1.445 178.146 176.870 -0.282 0.000 1.080 223 L CA 1.467 56.227 54.840 -0.134 0.000 0.754 223 L CB -0.220 41.819 42.059 -0.033 0.000 0.893 223 L HN 0.528 nan 8.230 nan 0.000 0.433 224 E N 0.167 119.971 120.200 -0.660 0.000 2.515 224 E HA -0.073 4.277 4.350 0.000 0.000 0.201 224 E C 1.408 177.829 176.600 -0.298 0.000 1.071 224 E CA 0.800 56.892 56.400 -0.514 0.000 0.880 224 E CB -0.247 29.130 29.700 -0.539 0.000 0.828 224 E HN 0.410 nan 8.360 nan 0.000 0.540 225 G N -0.340 108.323 108.800 -0.227 0.000 4.144 225 G HA2 0.184 4.144 3.960 0.000 0.000 0.297 225 G HA3 0.184 4.144 3.960 0.000 0.000 0.297 225 G C -0.160 174.758 174.900 0.030 0.000 1.090 225 G CA -0.276 44.862 45.100 0.063 0.000 0.870 225 G HN 0.023 nan 8.290 nan 0.000 0.532 226 T N 0.316 114.852 114.554 -0.030 0.000 2.906 226 T HA 0.669 5.019 4.350 0.000 0.000 0.295 226 T C -0.822 173.859 174.700 -0.031 0.000 1.075 226 T CA -0.340 61.749 62.100 -0.017 0.000 1.005 226 T CB 2.012 70.875 68.868 -0.007 0.000 1.136 226 T HN -0.023 nan 8.240 nan 0.000 0.498 227 L N 1.962 123.164 121.223 -0.035 0.000 2.341 227 L HA 0.711 5.051 4.340 0.000 0.000 0.267 227 L C -1.240 175.597 176.870 -0.055 0.000 1.009 227 L CA -1.174 53.620 54.840 -0.078 0.000 0.819 227 L CB 2.026 43.999 42.059 -0.144 0.000 1.323 227 L HN 0.404 nan 8.230 nan 0.000 0.425 228 L N 2.572 123.734 121.223 -0.101 0.000 2.322 228 L HA 0.419 4.759 4.340 0.000 0.000 0.281 228 L C -0.493 176.280 176.870 -0.162 0.000 1.014 228 L CA -0.077 54.711 54.840 -0.087 0.000 0.815 228 L CB 1.237 43.249 42.059 -0.078 0.000 1.247 228 L HN 0.512 nan 8.230 nan 0.000 0.421 229 K N 7.252 127.597 120.400 -0.092 0.000 2.606 229 K HA 0.500 4.820 4.320 0.000 0.000 0.196 229 K C -2.734 173.851 176.600 -0.024 0.000 1.048 229 K CA -1.595 54.644 56.287 -0.081 0.000 1.017 229 K CB 0.820 33.309 32.500 -0.017 0.000 1.413 229 K HN 0.408 nan 8.250 nan 0.000 0.568 230 P HA 0.160 nan 4.420 nan 0.000 0.284 230 P C -1.214 176.188 177.300 0.169 0.000 1.292 230 P CA -0.529 62.597 63.100 0.044 0.000 0.800 230 P CB 0.692 32.405 31.700 0.022 0.000 1.188 231 N N -0.850 117.946 118.700 0.161 0.000 2.508 231 N HA 0.415 5.155 4.740 0.000 0.000 0.285 231 N C 0.213 175.862 175.510 0.231 0.000 1.144 231 N CA -0.768 52.390 53.050 0.180 0.000 0.978 231 N CB 0.280 38.820 38.487 0.088 0.000 1.180 231 N HN 0.271 nan 8.380 nan 0.000 0.484 232 M N 0.598 120.275 119.600 0.128 0.000 2.198 232 M HA 0.129 4.609 4.480 0.000 0.000 0.315 232 M C -0.482 175.801 176.300 -0.028 0.000 1.134 232 M CA -0.679 54.574 55.300 -0.078 0.000 1.171 232 M CB 0.859 33.301 32.600 -0.263 0.000 1.413 232 M HN 0.322 nan 8.290 nan 0.000 0.467 233 V N 1.701 121.588 119.914 -0.046 0.000 2.368 233 V HA 0.354 4.474 4.120 0.000 0.000 0.266 233 V C 0.331 176.373 176.094 -0.087 0.000 1.045 233 V CA -0.291 61.987 62.300 -0.036 0.000 0.899 233 V CB 0.008 31.819 31.823 -0.020 0.000 1.006 233 V HN 1.001 nan 8.190 nan 0.000 0.470 234 T N 2.223 116.734 114.554 -0.073 0.000 2.838 234 T HA 0.835 5.185 4.350 0.000 0.000 0.292 234 T C -0.168 174.469 174.700 -0.104 0.000 1.113 234 T CA -0.345 61.673 62.100 -0.136 0.000 1.008 234 T CB 1.942 70.760 68.868 -0.085 0.000 1.259 234 T HN 0.875 nan 8.240 nan 0.000 0.520 235 A N 0.412 123.114 122.820 -0.197 0.000 2.407 235 A HA 0.681 5.001 4.320 0.000 0.000 0.248 235 A C 1.060 178.562 177.584 -0.137 0.000 1.082 235 A CA -0.068 51.897 52.037 -0.120 0.000 0.785 235 A CB -0.647 18.350 19.000 -0.006 0.000 1.020 235 A HN 1.426 nan 8.150 nan 0.000 0.489 236 G N -0.689 107.828 108.800 -0.471 0.000 2.630 236 G HA2 0.223 4.183 3.960 0.000 0.000 0.236 236 G HA3 0.223 4.183 3.960 0.000 0.000 0.236 236 G C 0.738 175.538 174.900 -0.166 0.000 1.248 236 G CA 0.396 45.116 45.100 -0.634 0.000 0.844 236 G HN 0.969 nan 8.290 nan 0.000 0.588 237 H N 1.847 120.821 119.070 -0.160 0.000 2.265 237 H HA -0.170 4.386 4.556 0.000 0.000 0.293 237 H C 2.680 177.963 175.328 -0.075 0.000 1.089 237 H CA 2.517 58.515 56.048 -0.082 0.000 1.244 237 H CB -0.248 29.484 29.762 -0.050 0.000 1.355 237 H HN 0.490 nan 8.280 nan 0.000 0.485 238 A N -0.493 122.288 122.820 -0.065 0.000 2.239 238 A HA 0.053 4.373 4.320 0.000 0.000 0.209 238 A C 1.110 178.636 177.584 -0.096 0.000 1.171 238 A CA 0.494 52.468 52.037 -0.106 0.000 0.768 238 A CB -1.038 17.941 19.000 -0.036 0.000 0.790 238 A HN 0.486 nan 8.150 nan 0.000 0.478 239 C N 1.444 120.684 119.300 -0.101 0.000 2.576 239 C HA 0.369 4.829 4.460 0.000 0.000 0.401 239 C C 2.220 177.189 174.990 -0.035 0.000 1.314 239 C CA 0.420 59.406 59.018 -0.053 0.000 1.855 239 C CB -0.427 27.294 27.740 -0.032 0.000 2.537 239 C HN 0.657 nan 8.230 nan 0.000 0.578 240 T N 2.368 116.905 114.554 -0.028 0.000 3.023 240 T HA 0.040 4.390 4.350 0.000 0.000 0.266 240 T C 0.617 175.291 174.700 -0.043 0.000 1.093 240 T CA 0.607 62.684 62.100 -0.039 0.000 1.129 240 T CB -0.124 68.722 68.868 -0.037 0.000 0.899 240 T HN 0.791 nan 8.240 nan 0.000 0.491 241 K N 1.924 122.307 120.400 -0.029 0.000 2.326 241 K HA 0.283 4.603 4.320 0.000 0.000 0.275 241 K C -0.177 176.325 176.600 -0.164 0.000 1.018 241 K CA -0.356 55.858 56.287 -0.122 0.000 0.962 241 K CB 0.496 32.898 32.500 -0.162 0.000 0.953 241 K HN 0.063 nan 8.250 nan 0.000 0.475 242 K N 2.877 123.117 120.400 -0.267 0.000 2.185 242 K HA 0.319 4.639 4.320 0.000 0.000 0.269 242 K C -0.707 175.653 176.600 -0.399 0.000 0.987 242 K CA -0.484 55.682 56.287 -0.200 0.000 0.865 242 K CB 0.873 33.304 32.500 -0.115 0.000 1.090 242 K HN 0.399 nan 8.250 nan 0.000 0.450 243 Y N -0.819 119.472 120.300 -0.015 0.000 2.598 243 Y HA 0.364 4.914 4.550 0.000 0.000 0.340 243 Y C 0.864 176.756 175.900 -0.013 0.000 1.038 243 Y CA -0.957 57.138 58.100 -0.009 0.000 1.100 243 Y CB 1.572 40.029 38.460 -0.004 0.000 1.281 243 Y HN 0.393 nan 8.280 nan 0.000 0.488 244 T N 1.898 116.552 114.554 0.166 0.000 2.907 244 T HA 0.268 4.618 4.350 0.000 0.000 0.284 244 T C -1.903 172.838 174.700 0.069 0.000 1.004 244 T CA -2.271 59.880 62.100 0.085 0.000 1.063 244 T CB 0.985 69.892 68.868 0.065 0.000 0.992 244 T HN 0.356 nan 8.240 nan 0.000 0.483 245 P HA -0.081 nan 4.420 nan 0.000 0.216 245 P C 0.989 178.300 177.300 0.018 0.000 1.150 245 P CA 1.041 64.146 63.100 0.009 0.000 0.843 245 P CB 0.210 31.907 31.700 -0.005 0.000 0.787 246 E N -0.626 119.596 120.200 0.036 0.000 2.204 246 E HA -0.180 4.170 4.350 0.000 0.000 0.195 246 E C 2.112 178.736 176.600 0.041 0.000 0.990 246 E CA 1.132 57.555 56.400 0.038 0.000 0.821 246 E CB -0.712 29.014 29.700 0.043 0.000 0.750 246 E HN 0.427 nan 8.360 nan 0.000 0.477 247 Q N -0.348 119.489 119.800 0.062 0.000 2.096 247 Q HA -0.036 4.304 4.340 0.000 0.000 0.197 247 Q C 2.225 178.235 176.000 0.017 0.000 0.964 247 Q CA 0.971 56.820 55.803 0.077 0.000 0.838 247 Q CB 0.030 28.876 28.738 0.180 0.000 0.906 247 Q HN 0.137 nan 8.270 nan 0.000 0.444 248 V N 1.100 121.009 119.914 -0.009 0.000 2.287 248 V HA -0.329 3.791 4.120 0.000 0.000 0.248 248 V C 2.254 178.310 176.094 -0.064 0.000 1.053 248 V CA 2.054 64.311 62.300 -0.071 0.000 1.027 248 V CB -0.906 30.872 31.823 -0.075 0.000 0.646 248 V HN 0.436 nan 8.190 nan 0.000 0.447 249 A N -0.876 121.919 122.820 -0.041 0.000 1.902 249 A HA -0.277 4.043 4.320 0.000 0.000 0.217 249 A C 2.165 179.748 177.584 -0.002 0.000 1.181 249 A CA 2.436 54.453 52.037 -0.033 0.000 0.623 249 A CB -0.525 18.471 19.000 -0.006 0.000 0.818 249 A HN 0.529 nan 8.150 nan 0.000 0.443 250 M N -0.450 119.156 119.600 0.010 0.000 2.319 250 M HA 0.077 4.557 4.480 0.000 0.000 0.265 250 M C 1.987 178.303 176.300 0.028 0.000 1.068 250 M CA 1.439 56.750 55.300 0.019 0.000 1.118 250 M CB -0.181 32.434 32.600 0.025 0.000 1.395 250 M HN 0.373 nan 8.290 nan 0.000 0.435 251 A N -1.088 121.742 122.820 0.017 0.000 1.898 251 A HA -0.055 4.265 4.320 0.000 0.000 0.214 251 A C 2.110 179.716 177.584 0.037 0.000 1.183 251 A CA 1.910 53.962 52.037 0.025 0.000 0.622 251 A CB -1.086 17.909 19.000 -0.010 0.000 0.824 251 A HN 0.484 nan 8.150 nan 0.000 0.444 252 T N -0.278 114.286 114.554 0.016 0.000 2.668 252 T HA -0.108 4.242 4.350 0.000 0.000 0.262 252 T C 1.931 176.696 174.700 0.108 0.000 1.045 252 T CA 1.703 63.828 62.100 0.041 0.000 1.152 252 T CB -0.466 68.372 68.868 -0.050 0.000 0.864 252 T HN 0.100 nan 8.240 nan 0.000 0.419 253 V N 1.561 121.542 119.914 0.112 0.000 2.332 253 V HA -0.218 3.902 4.120 0.000 0.000 0.248 253 V C 2.793 178.989 176.094 0.168 0.000 1.055 253 V CA 2.107 64.509 62.300 0.169 0.000 1.038 253 V CB -1.161 30.745 31.823 0.139 0.000 0.651 253 V HN 0.558 nan 8.190 nan 0.000 0.450 254 T N 0.213 114.838 114.554 0.118 0.000 2.684 254 T HA -0.209 4.141 4.350 0.000 0.000 0.267 254 T C 2.041 176.936 174.700 0.325 0.000 1.036 254 T CA 1.777 64.008 62.100 0.220 0.000 1.148 254 T CB -0.439 68.523 68.868 0.156 0.000 0.863 254 T HN 0.599 nan 8.240 nan 0.000 0.436 255 A N 1.250 124.177 122.820 0.180 0.000 1.902 255 A HA 0.001 4.321 4.320 0.000 0.000 0.217 255 A C 2.282 179.939 177.584 0.121 0.000 1.181 255 A CA 1.232 53.345 52.037 0.126 0.000 0.623 255 A CB -0.844 18.202 19.000 0.077 0.000 0.818 255 A HN 0.513 nan 8.150 nan 0.000 0.443 256 L N -0.116 121.186 121.223 0.131 0.000 2.131 256 L HA -0.187 4.153 4.340 0.000 0.000 0.210 256 L C 2.447 179.468 176.870 0.251 0.000 1.092 256 L CA 1.469 56.336 54.840 0.046 0.000 0.759 256 L CB -0.858 41.096 42.059 -0.176 0.000 0.903 256 L HN 0.761 nan 8.230 nan 0.000 0.435 257 H N 0.258 119.461 119.070 0.222 0.000 2.539 257 H HA 0.093 4.649 4.556 0.000 0.000 0.267 257 H C 1.488 176.907 175.328 0.152 0.000 0.982 257 H CA 0.040 56.269 56.048 0.302 0.000 1.146 257 H CB -0.001 29.917 29.762 0.259 0.000 1.382 257 H HN 0.388 nan 8.280 nan 0.000 0.577 258 R N 0.468 120.931 120.500 -0.061 0.000 2.335 258 R HA 0.124 4.464 4.340 0.000 0.000 0.210 258 R C 0.835 177.095 176.300 -0.067 0.000 0.892 258 R CA 0.975 56.979 56.100 -0.160 0.000 1.048 258 R CB 0.200 30.419 30.300 -0.135 0.000 1.067 258 R HN 0.431 nan 8.270 nan 0.000 0.524 259 T N -2.803 111.736 114.554 -0.025 0.000 2.980 259 T HA 0.211 4.561 4.350 0.000 0.000 0.252 259 T C 0.601 175.220 174.700 -0.135 0.000 0.962 259 T CA -0.174 61.903 62.100 -0.038 0.000 0.932 259 T CB 0.267 69.134 68.868 -0.002 0.000 1.188 259 T HN -0.123 nan 8.240 nan 0.000 0.500 260 V N 4.676 124.507 119.914 -0.139 0.000 2.383 260 V HA 0.457 4.577 4.120 0.000 0.000 0.275 260 V C -2.395 173.665 176.094 -0.056 0.000 1.036 260 V CA -2.193 59.869 62.300 -0.397 0.000 0.889 260 V CB 1.046 32.548 31.823 -0.535 0.000 0.985 260 V HN 0.231 nan 8.190 nan 0.000 0.459 261 P HA 0.161 nan 4.420 nan 0.000 0.270 261 P C 0.552 177.927 177.300 0.125 0.000 1.223 261 P CA -0.192 62.874 63.100 -0.055 0.000 0.785 261 P CB 0.890 32.527 31.700 -0.104 0.000 0.923 262 A N 1.726 124.558 122.820 0.019 0.000 2.066 262 A HA 0.028 4.348 4.320 0.000 0.000 0.218 262 A C 2.057 179.617 177.584 -0.039 0.000 1.157 262 A CA 1.552 53.530 52.037 -0.099 0.000 0.670 262 A CB -1.360 17.546 19.000 -0.158 0.000 0.804 262 A HN 0.545 nan 8.150 nan 0.000 0.453 263 A N -0.349 122.459 122.820 -0.020 0.000 2.067 263 A HA 0.232 4.552 4.320 0.000 0.000 0.219 263 A C 1.004 178.578 177.584 -0.018 0.000 1.158 263 A CA 0.628 52.639 52.037 -0.043 0.000 0.661 263 A CB -0.604 18.349 19.000 -0.077 0.000 0.801 263 A HN 0.277 nan 8.150 nan 0.000 0.452 264 V N 1.959 121.910 119.914 0.060 0.000 2.485 264 V HA 0.061 4.181 4.120 0.000 0.000 0.287 264 V C -1.170 175.006 176.094 0.136 0.000 1.022 264 V CA -0.466 61.876 62.300 0.071 0.000 1.067 264 V CB 0.928 32.767 31.823 0.028 0.000 0.967 264 V HN 0.364 nan 8.190 nan 0.000 0.479 265 P HA 0.151 nan 4.420 nan 0.000 0.227 265 P C 0.562 177.900 177.300 0.063 0.000 1.161 265 P CA 0.853 63.979 63.100 0.043 0.000 0.788 265 P CB 0.515 32.208 31.700 -0.012 0.000 0.822 266 G N 0.035 108.843 108.800 0.013 0.000 2.732 266 G HA2 0.548 4.508 3.960 0.000 0.000 0.296 266 G HA3 0.548 4.508 3.960 0.000 0.000 0.296 266 G C -1.944 172.852 174.900 -0.172 0.000 1.448 266 G CA -0.585 44.491 45.100 -0.039 0.000 0.911 266 G HN 0.145 nan 8.290 nan 0.000 0.528 267 I N -0.342 120.071 120.570 -0.262 0.000 2.448 267 I HA 0.618 4.788 4.170 0.000 0.000 0.281 267 I C -0.968 174.816 176.117 -0.554 0.000 1.027 267 I CA -0.744 60.268 61.300 -0.481 0.000 1.111 267 I CB 1.204 38.788 38.000 -0.694 0.000 1.236 267 I HN 0.372 nan 8.210 nan 0.000 0.452 268 C N 7.168 126.190 119.300 -0.463 0.000 2.258 268 C HA 0.499 4.959 4.460 0.000 0.000 0.321 268 C C 0.166 174.995 174.990 -0.268 0.000 1.168 268 C CA -0.635 58.174 59.018 -0.350 0.000 1.531 268 C CB -1.040 26.526 27.740 -0.290 0.000 2.095 268 C HN 0.669 nan 8.230 nan 0.000 0.449 269 F N 2.989 122.936 119.950 -0.004 0.000 2.553 269 F HA 0.292 4.819 4.527 0.000 0.000 0.356 269 F C 0.813 176.748 175.800 0.224 0.000 1.142 269 F CA -0.523 57.534 58.000 0.096 0.000 1.322 269 F CB 0.494 39.595 39.000 0.167 0.000 1.126 269 F HN 0.462 nan 8.300 nan 0.000 0.599 270 L N 0.180 121.663 121.223 0.432 0.000 2.357 270 L HA 0.495 4.835 4.340 0.000 0.000 0.273 270 L C 0.653 177.704 176.870 0.301 0.000 1.080 270 L CA -0.158 54.890 54.840 0.347 0.000 0.803 270 L CB 1.283 43.455 42.059 0.189 0.000 1.174 270 L HN 0.617 nan 8.230 nan 0.000 0.443 271 S N 0.358 116.144 115.700 0.144 0.000 2.497 271 S HA 0.238 4.708 4.470 0.000 0.000 0.221 271 S C 1.232 175.780 174.600 -0.086 0.000 1.037 271 S CA 0.138 58.244 58.200 -0.157 0.000 0.920 271 S CB -0.819 62.023 63.200 -0.597 0.000 0.800 271 S HN 1.370 nan 8.310 nan 0.000 0.505 272 G N 1.481 110.265 108.800 -0.026 0.000 2.530 272 G HA2 0.206 4.166 3.960 0.000 0.000 0.305 272 G HA3 0.206 4.166 3.960 0.000 0.000 0.305 272 G C 1.075 175.929 174.900 -0.076 0.000 0.185 272 G CA 0.213 45.290 45.100 -0.038 0.000 1.140 272 G HN 1.643 nan 8.290 nan 0.000 0.516 273 G N 2.362 111.105 108.800 -0.095 0.000 2.490 273 G HA2 -0.261 3.699 3.960 0.000 0.000 0.214 273 G HA3 -0.261 3.699 3.960 0.000 0.000 0.214 273 G C 0.840 175.689 174.900 -0.086 0.000 1.151 273 G CA 0.368 45.402 45.100 -0.110 0.000 0.684 273 G HN 1.013 nan 8.290 nan 0.000 0.518 274 M N 2.806 122.345 119.600 -0.103 0.000 2.246 274 M HA 0.343 4.823 4.480 0.000 0.000 0.327 274 M C 1.609 177.834 176.300 -0.125 0.000 1.090 274 M CA 0.697 55.928 55.300 -0.114 0.000 1.087 274 M CB 0.598 33.090 32.600 -0.180 0.000 1.587 274 M HN 0.755 nan 8.290 nan 0.000 0.444 275 S N 2.072 117.715 115.700 -0.096 0.000 2.598 275 S HA 0.032 4.502 4.470 0.000 0.000 0.256 275 S C 0.736 175.251 174.600 -0.142 0.000 1.350 275 S CA -0.417 57.728 58.200 -0.092 0.000 0.984 275 S CB 0.457 63.618 63.200 -0.064 0.000 0.930 275 S HN 0.753 nan 8.310 nan 0.000 0.577 276 E N 0.272 120.405 120.200 -0.112 0.000 2.106 276 E HA -0.162 4.188 4.350 0.000 0.000 0.192 276 E C 1.881 178.391 176.600 -0.150 0.000 0.984 276 E CA 1.262 57.583 56.400 -0.133 0.000 0.806 276 E CB -0.141 29.518 29.700 -0.068 0.000 0.750 276 E HN 0.792 nan 8.360 nan 0.000 0.458 277 E N 1.144 121.280 120.200 -0.107 0.000 2.112 277 E HA -0.140 4.210 4.350 0.000 0.000 0.190 277 E C 1.430 177.951 176.600 -0.132 0.000 0.979 277 E CA 1.052 57.389 56.400 -0.104 0.000 0.814 277 E CB 0.050 29.723 29.700 -0.044 0.000 0.762 277 E HN 0.058 nan 8.360 nan 0.000 0.460 278 D N -0.041 120.288 120.400 -0.119 0.000 2.144 278 D HA -0.088 4.552 4.640 0.000 0.000 0.200 278 D C 1.710 177.920 176.300 -0.149 0.000 0.978 278 D CA 1.355 55.286 54.000 -0.115 0.000 0.833 278 D CB -0.352 40.395 40.800 -0.088 0.000 0.961 278 D HN 0.299 nan 8.370 nan 0.000 0.470 279 A N 0.114 122.807 122.820 -0.211 0.000 1.908 279 A HA -0.175 4.145 4.320 0.000 0.000 0.218 279 A C 2.344 179.838 177.584 -0.149 0.000 1.181 279 A CA 2.161 54.028 52.037 -0.284 0.000 0.627 279 A CB -0.845 17.756 19.000 -0.664 0.000 0.818 279 A HN 0.235 nan 8.150 nan 0.000 0.445 280 T N 0.337 114.772 114.554 -0.199 0.000 2.857 280 T HA 0.007 4.357 4.350 0.000 0.000 0.266 280 T C 1.763 176.310 174.700 -0.254 0.000 1.048 280 T CA 1.378 63.299 62.100 -0.299 0.000 1.139 280 T CB -0.332 68.160 68.868 -0.626 0.000 0.874 280 T HN 0.360 nan 8.240 nan 0.000 0.455 281 L N 1.125 122.237 121.223 -0.185 0.000 2.156 281 L HA -0.015 4.325 4.340 0.000 0.000 0.208 281 L C 2.462 179.304 176.870 -0.048 0.000 1.095 281 L CA 0.757 55.545 54.840 -0.086 0.000 0.770 281 L CB -0.599 41.380 42.059 -0.134 0.000 0.914 281 L HN 0.136 nan 8.230 nan 0.000 0.439 282 N N 0.202 118.858 118.700 -0.074 0.000 2.171 282 N HA -0.140 4.600 4.740 0.000 0.000 0.184 282 N C 1.794 177.262 175.510 -0.070 0.000 1.021 282 N CA 1.008 54.011 53.050 -0.078 0.000 0.854 282 N CB -0.306 38.111 38.487 -0.117 0.000 0.994 282 N HN 0.162 nan 8.380 nan 0.000 0.426 283 L N 1.682 122.890 121.223 -0.026 0.000 2.017 283 L HA -0.123 4.217 4.340 0.000 0.000 0.208 283 L C 1.822 178.734 176.870 0.069 0.000 1.073 283 L CA 1.785 56.651 54.840 0.043 0.000 0.745 283 L CB -1.170 40.983 42.059 0.156 0.000 0.894 283 L HN 0.121 nan 8.230 nan 0.000 0.432 284 N N -0.357 118.382 118.700 0.064 0.000 2.104 284 N HA -0.183 4.557 4.740 0.000 0.000 0.190 284 N C 1.772 177.345 175.510 0.104 0.000 1.024 284 N CA 1.663 54.783 53.050 0.117 0.000 0.853 284 N CB -0.268 38.337 38.487 0.196 0.000 1.008 284 N HN 0.516 nan 8.380 nan 0.000 0.424 285 A N 0.222 123.085 122.820 0.072 0.000 1.969 285 A HA -0.011 4.309 4.320 0.000 0.000 0.218 285 A C 2.239 179.854 177.584 0.052 0.000 1.169 285 A CA 0.891 52.965 52.037 0.061 0.000 0.635 285 A CB -0.679 18.343 19.000 0.038 0.000 0.810 285 A HN 0.410 nan 8.150 nan 0.000 0.445 286 I N 0.107 120.699 120.570 0.035 0.000 2.264 286 I HA -0.296 3.874 4.170 0.000 0.000 0.248 286 I C 1.815 178.003 176.117 0.118 0.000 1.111 286 I CA 1.600 62.935 61.300 0.059 0.000 1.382 286 I CB -0.410 37.607 38.000 0.028 0.000 1.060 286 I HN 0.356 nan 8.210 nan 0.000 0.418 287 N N 0.170 118.944 118.700 0.124 0.000 2.512 287 N HA -0.030 4.710 4.740 0.000 0.000 0.183 287 N C 1.330 176.895 175.510 0.091 0.000 1.073 287 N CA 0.681 53.804 53.050 0.122 0.000 0.911 287 N CB 0.076 38.638 38.487 0.125 0.000 0.964 287 N HN 0.328 nan 8.380 nan 0.000 0.447 288 L N -0.709 120.560 121.223 0.078 0.000 2.640 288 L HA 0.239 4.580 4.340 0.000 0.000 0.230 288 L C 0.352 177.249 176.870 0.045 0.000 1.123 288 L CA -0.471 54.405 54.840 0.060 0.000 0.900 288 L CB 0.123 42.220 42.059 0.062 0.000 1.146 288 L HN 0.188 nan 8.230 nan 0.000 0.484 289 C N 3.360 122.689 119.300 0.047 0.000 2.634 289 C HA 0.149 4.610 4.460 0.000 0.000 0.418 289 C C -1.526 173.474 174.990 0.016 0.000 1.373 289 C CA -1.032 58.005 59.018 0.031 0.000 1.756 289 C CB 0.049 27.809 27.740 0.035 0.000 2.589 289 C HN 0.112 nan 8.230 nan 0.000 0.602 290 P HA 0.295 nan 4.420 nan 0.000 0.225 290 P C -0.739 176.539 177.300 -0.036 0.000 1.813 290 P CA 0.081 63.175 63.100 -0.009 0.000 1.013 290 P CB -0.159 31.538 31.700 -0.004 0.000 1.961 291 L N 3.063 124.251 121.223 -0.058 0.000 2.469 291 L HA 0.591 4.931 4.340 0.000 0.000 0.256 291 L C -2.549 174.258 176.870 -0.105 0.000 1.006 291 L CA -2.668 52.094 54.840 -0.130 0.000 0.832 291 L CB 2.111 44.024 42.059 -0.243 0.000 1.421 291 L HN -0.096 nan 8.230 nan 0.000 0.410 292 P HA 0.246 nan 4.420 nan 0.000 0.267 292 P C -1.249 175.942 177.300 -0.181 0.000 1.205 292 P CA 0.004 63.037 63.100 -0.111 0.000 0.765 292 P CB 0.188 31.860 31.700 -0.047 0.000 0.828 293 K N 4.399 124.639 120.400 -0.267 0.000 2.687 293 K HA 0.194 4.514 4.320 0.000 0.000 0.197 293 K C -1.695 174.510 176.600 -0.659 0.000 1.049 293 K CA -1.160 54.873 56.287 -0.423 0.000 1.030 293 K CB 1.510 33.998 32.500 -0.019 0.000 1.261 293 K HN 0.376 nan 8.250 nan 0.000 0.565 294 P HA -0.116 nan 4.420 nan 0.000 0.230 294 P C -0.494 176.396 177.300 -0.684 0.000 1.158 294 P CA 0.617 63.217 63.100 -0.834 0.000 0.769 294 P CB 0.305 31.507 31.700 -0.830 0.000 0.807 295 W N 0.575 121.853 121.300 -0.036 0.000 2.578 295 W HA 0.409 5.069 4.660 0.000 0.000 0.364 295 W C 0.394 176.886 176.519 -0.044 0.000 1.144 295 W CA -1.191 56.122 57.345 -0.054 0.000 1.242 295 W CB 0.166 29.579 29.460 -0.078 0.000 1.382 295 W HN -0.371 nan 8.180 nan 0.000 0.625 296 K N 1.671 122.194 120.400 0.207 0.000 2.436 296 K HA 0.238 4.558 4.320 0.000 0.000 0.275 296 K C -0.428 176.257 176.600 0.142 0.000 0.999 296 K CA -0.169 56.193 56.287 0.127 0.000 0.980 296 K CB 0.397 32.917 32.500 0.034 0.000 0.919 296 K HN 0.377 nan 8.250 nan 0.000 0.484 297 L N 1.917 123.227 121.223 0.146 0.000 2.295 297 L HA 0.224 4.564 4.340 0.000 0.000 0.281 297 L C 0.495 177.447 176.870 0.136 0.000 1.018 297 L CA -0.143 54.784 54.840 0.146 0.000 0.841 297 L CB 1.417 43.651 42.059 0.292 0.000 1.218 297 L HN 0.650 nan 8.230 nan 0.000 0.424 298 S N 2.364 118.079 115.700 0.024 0.000 3.605 298 S HA 0.728 5.198 4.470 0.000 0.000 0.301 298 S C -1.259 173.390 174.600 0.082 0.000 1.083 298 S CA -0.411 57.832 58.200 0.073 0.000 1.109 298 S CB 1.086 64.208 63.200 -0.129 0.000 1.364 298 S HN 0.283 nan 8.310 nan 0.000 0.758 299 F N 0.491 120.290 119.950 -0.252 0.000 2.593 299 F HA 0.847 5.374 4.527 0.000 0.000 0.320 299 F C -0.143 175.439 175.800 -0.362 0.000 1.060 299 F CA -0.884 56.807 58.000 -0.514 0.000 0.940 299 F CB 1.770 40.045 39.000 -1.208 0.000 1.268 299 F HN 0.336 nan 8.300 nan 0.000 0.475 300 S N 1.875 117.486 115.700 -0.147 0.000 2.300 300 S HA 0.415 4.885 4.470 0.000 0.000 0.172 300 S C -1.479 173.264 174.600 0.237 0.000 1.484 300 S CA -0.351 57.836 58.200 -0.022 0.000 1.265 300 S CB -0.767 62.406 63.200 -0.046 0.000 1.313 300 S HN 0.637 nan 8.310 nan 0.000 0.387 301 Y N 0.484 121.008 120.300 0.372 0.000 2.304 301 Y HA 0.482 5.032 4.550 0.000 0.000 0.327 301 Y C 1.663 177.668 175.900 0.175 0.000 1.209 301 Y CA -0.475 57.771 58.100 0.244 0.000 1.299 301 Y CB 1.331 39.911 38.460 0.201 0.000 1.249 301 Y HN 0.535 nan 8.280 nan 0.000 0.519 302 G N 1.828 110.800 108.800 0.287 0.000 2.765 302 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 302 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 302 G C 1.324 176.295 174.900 0.118 0.000 1.271 302 G CA -0.210 44.988 45.100 0.163 0.000 0.865 302 G HN 0.562 nan 8.290 nan 0.000 0.604 303 R N 0.698 121.233 120.500 0.059 0.000 2.066 303 R HA 0.055 4.395 4.340 0.000 0.000 0.232 303 R C 2.852 179.151 176.300 -0.002 0.000 1.131 303 R CA 1.152 57.258 56.100 0.011 0.000 0.955 303 R CB -0.440 29.841 30.300 -0.032 0.000 0.851 303 R HN 0.321 nan 8.270 nan 0.000 0.432 304 A N 0.832 123.614 122.820 -0.064 0.000 2.131 304 A HA -0.090 4.230 4.320 0.000 0.000 0.220 304 A C 1.931 179.531 177.584 0.027 0.000 1.158 304 A CA 1.104 53.056 52.037 -0.141 0.000 0.665 304 A CB -0.249 18.420 19.000 -0.551 0.000 0.795 304 A HN 0.216 nan 8.150 nan 0.000 0.460 305 L N -2.373 118.945 121.223 0.158 0.000 2.590 305 L HA 0.096 4.436 4.340 0.000 0.000 0.227 305 L C 2.132 179.147 176.870 0.242 0.000 1.099 305 L CA 0.426 55.417 54.840 0.251 0.000 0.872 305 L CB 0.151 42.437 42.059 0.378 0.000 1.088 305 L HN 0.426 nan 8.230 nan 0.000 0.479 306 Q N -1.331 118.556 119.800 0.144 0.000 2.245 306 Q HA 0.205 4.545 4.340 0.000 0.000 0.250 306 Q C 2.120 178.175 176.000 0.092 0.000 0.830 306 Q CA 0.499 56.385 55.803 0.137 0.000 0.950 306 Q CB 0.730 29.538 28.738 0.117 0.000 1.124 306 Q HN 0.388 nan 8.270 nan 0.000 0.502 307 A N 1.538 124.386 122.820 0.046 0.000 1.859 307 A HA -0.290 4.030 4.320 0.000 0.000 0.218 307 A C 2.227 179.829 177.584 0.030 0.000 1.209 307 A CA 2.424 54.467 52.037 0.011 0.000 0.639 307 A CB -0.971 18.026 19.000 -0.006 0.000 0.835 307 A HN 0.433 nan 8.150 nan 0.000 0.450 308 S N 0.412 116.143 115.700 0.052 0.000 2.400 308 S HA -0.065 4.405 4.470 0.000 0.000 0.232 308 S C 2.065 176.728 174.600 0.104 0.000 1.025 308 S CA 1.585 59.825 58.200 0.066 0.000 0.993 308 S CB -0.827 62.412 63.200 0.066 0.000 0.808 308 S HN 0.996 nan 8.310 nan 0.000 0.478 309 A N 2.055 124.963 122.820 0.147 0.000 1.873 309 A HA 0.084 4.404 4.320 0.000 0.000 0.215 309 A C 2.200 179.908 177.584 0.208 0.000 1.186 309 A CA 1.342 53.511 52.037 0.220 0.000 0.616 309 A CB -0.825 18.349 19.000 0.290 0.000 0.823 309 A HN 0.415 nan 8.150 nan 0.000 0.442 310 L N -0.266 120.983 121.223 0.042 0.000 2.042 310 L HA -0.162 4.178 4.340 0.000 0.000 0.210 310 L C 2.940 179.843 176.870 0.055 0.000 1.076 310 L CA 1.959 56.721 54.840 -0.130 0.000 0.749 310 L CB -1.368 40.534 42.059 -0.262 0.000 0.893 310 L HN 0.436 nan 8.230 nan 0.000 0.432 311 A N -0.990 121.856 122.820 0.042 0.000 1.933 311 A HA -0.122 4.198 4.320 0.000 0.000 0.218 311 A C 2.466 180.093 177.584 0.072 0.000 1.175 311 A CA 1.702 53.762 52.037 0.039 0.000 0.628 311 A CB -0.745 18.270 19.000 0.025 0.000 0.814 311 A HN 0.416 nan 8.150 nan 0.000 0.444 312 A N -1.675 121.216 122.820 0.119 0.000 1.930 312 A HA -0.123 4.197 4.320 0.000 0.000 0.217 312 A C 1.944 179.647 177.584 0.198 0.000 1.175 312 A CA 1.569 53.689 52.037 0.138 0.000 0.627 312 A CB -0.734 18.359 19.000 0.155 0.000 0.815 312 A HN 0.844 nan 8.150 nan 0.000 0.443 313 W N 0.040 121.362 121.300 0.036 0.000 2.408 313 W HA 0.168 4.828 4.660 0.000 0.000 0.311 313 W C 1.680 178.203 176.519 0.008 0.000 1.190 313 W CA 2.031 59.406 57.345 0.050 0.000 1.321 313 W CB -0.571 28.950 29.460 0.102 0.000 1.143 313 W HN 0.691 nan 8.180 nan 0.000 0.501 314 G N -0.282 108.468 108.800 -0.083 0.000 2.187 314 G HA2 -0.135 3.825 3.960 0.000 0.000 0.261 314 G HA3 -0.135 3.825 3.960 0.000 0.000 0.261 314 G C 1.234 175.679 174.900 -0.759 0.000 1.000 314 G CA 1.105 46.017 45.100 -0.314 0.000 0.718 314 G HN 1.566 nan 8.290 nan 0.000 0.519 315 G N -1.378 106.325 108.800 -1.828 0.000 2.148 315 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 315 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 315 G C 0.237 174.284 174.900 -1.423 0.000 0.981 315 G CA 1.095 44.649 45.100 -2.576 0.000 0.670 315 G HN 1.049 nan 8.290 nan 0.000 0.528 316 K N 0.136 119.920 120.400 -1.027 0.000 2.240 316 K HA 0.641 4.961 4.320 0.000 0.000 0.271 316 K C 1.389 177.941 176.600 -0.082 0.000 1.018 316 K CA -0.046 56.015 56.287 -0.377 0.000 0.874 316 K CB 1.586 33.957 32.500 -0.214 0.000 1.098 316 K HN 0.264 nan 8.250 nan 0.000 0.458 317 A N 2.881 125.738 122.820 0.062 0.000 2.070 317 A HA -0.163 4.157 4.320 0.000 0.000 0.220 317 A C 2.014 179.681 177.584 0.138 0.000 1.159 317 A CA 1.916 54.067 52.037 0.190 0.000 0.656 317 A CB -0.389 18.703 19.000 0.154 0.000 0.800 317 A HN 0.813 nan 8.150 nan 0.000 0.453 318 A N 0.039 122.903 122.820 0.073 0.000 2.121 318 A HA -0.100 4.220 4.320 0.000 0.000 0.218 318 A C 1.440 179.077 177.584 0.088 0.000 1.154 318 A CA 1.434 53.509 52.037 0.063 0.000 0.679 318 A CB -0.416 18.601 19.000 0.029 0.000 0.795 318 A HN 0.514 nan 8.150 nan 0.000 0.458 319 N N -0.351 118.426 118.700 0.129 0.000 2.322 319 N HA 0.026 4.766 4.740 0.000 0.000 0.194 319 N C 1.167 176.807 175.510 0.216 0.000 1.126 319 N CA 0.484 53.633 53.050 0.166 0.000 0.845 319 N CB -0.080 38.504 38.487 0.161 0.000 0.976 319 N HN 0.637 nan 8.380 nan 0.000 0.475 320 K N 1.431 121.954 120.400 0.206 0.000 2.071 320 K HA -0.276 4.044 4.320 0.000 0.000 0.217 320 K C 1.439 178.105 176.600 0.110 0.000 1.054 320 K CA 1.749 58.126 56.287 0.151 0.000 0.937 320 K CB 0.042 32.606 32.500 0.108 0.000 0.719 320 K HN 0.228 nan 8.250 nan 0.000 0.454 321 E N -0.757 119.501 120.200 0.096 0.000 2.047 321 E HA -0.174 4.176 4.350 0.000 0.000 0.191 321 E C 1.963 178.616 176.600 0.088 0.000 0.987 321 E CA 1.021 57.468 56.400 0.079 0.000 0.799 321 E CB -0.122 29.617 29.700 0.064 0.000 0.752 321 E HN 0.496 nan 8.360 nan 0.000 0.449 322 A N 0.473 123.354 122.820 0.101 0.000 1.858 322 A HA -0.196 4.124 4.320 0.000 0.000 0.216 322 A C 2.385 180.046 177.584 0.128 0.000 1.190 322 A CA 2.059 54.157 52.037 0.103 0.000 0.617 322 A CB -1.037 18.024 19.000 0.103 0.000 0.827 322 A HN 0.224 nan 8.150 nan 0.000 0.443 323 T N 0.289 114.943 114.554 0.167 0.000 2.699 323 T HA -0.213 4.137 4.350 0.000 0.000 0.268 323 T C 2.047 176.841 174.700 0.156 0.000 1.036 323 T CA 1.890 64.109 62.100 0.198 0.000 1.147 323 T CB -0.304 68.714 68.868 0.249 0.000 0.862 323 T HN 0.634 nan 8.240 nan 0.000 0.446 324 Q N 0.230 120.100 119.800 0.116 0.000 2.123 324 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 324 Q C 2.493 178.569 176.000 0.128 0.000 0.966 324 Q CA 0.713 56.591 55.803 0.124 0.000 0.845 324 Q CB -0.087 28.700 28.738 0.082 0.000 0.907 324 Q HN 0.494 nan 8.270 nan 0.000 0.439 325 E N 0.847 121.105 120.200 0.096 0.000 2.070 325 E HA -0.215 4.135 4.350 0.000 0.000 0.197 325 E C 1.988 178.633 176.600 0.074 0.000 1.004 325 E CA 1.236 57.677 56.400 0.069 0.000 0.805 325 E CB -0.074 29.664 29.700 0.064 0.000 0.744 325 E HN 0.327 nan 8.360 nan 0.000 0.451 326 A N 0.793 123.681 122.820 0.113 0.000 1.908 326 A HA -0.204 4.116 4.320 0.000 0.000 0.218 326 A C 1.998 179.680 177.584 0.163 0.000 1.181 326 A CA 1.485 53.598 52.037 0.127 0.000 0.627 326 A CB -0.757 18.335 19.000 0.154 0.000 0.818 326 A HN 0.355 nan 8.150 nan 0.000 0.445 327 F N -0.280 119.692 119.950 0.036 0.000 2.206 327 F HA -0.063 4.464 4.527 0.000 0.000 0.298 327 F C 2.082 177.900 175.800 0.029 0.000 1.090 327 F CA 1.413 59.428 58.000 0.026 0.000 1.323 327 F CB -0.276 38.716 39.000 -0.013 0.000 1.028 327 F HN 0.074 nan 8.300 nan 0.000 0.492 328 M N 0.548 119.991 119.600 -0.262 0.000 2.117 328 M HA -0.171 4.309 4.480 0.000 0.000 0.262 328 M C 2.268 178.448 176.300 -0.200 0.000 1.065 328 M CA 1.377 56.480 55.300 -0.327 0.000 1.114 328 M CB -1.233 31.284 32.600 -0.138 0.000 1.361 328 M HN 0.180 nan 8.290 nan 0.000 0.408 329 K N -0.013 120.336 120.400 -0.084 0.000 1.978 329 K HA -0.183 4.137 4.320 0.000 0.000 0.214 329 K C 2.049 178.624 176.600 -0.041 0.000 1.049 329 K CA 1.326 57.596 56.287 -0.029 0.000 0.939 329 K CB -0.050 32.461 32.500 0.018 0.000 0.721 329 K HN 0.146 nan 8.250 nan 0.000 0.441 330 R N 0.148 120.630 120.500 -0.029 0.000 2.117 330 R HA -0.148 4.192 4.340 0.000 0.000 0.243 330 R C 2.271 178.503 176.300 -0.113 0.000 1.143 330 R CA 1.378 57.453 56.100 -0.040 0.000 0.968 330 R CB -0.875 29.447 30.300 0.036 0.000 0.863 330 R HN 0.368 nan 8.270 nan 0.000 0.444 331 A N 1.089 123.810 122.820 -0.166 0.000 1.877 331 A HA -0.116 4.204 4.320 0.000 0.000 0.216 331 A C 2.322 179.837 177.584 -0.115 0.000 1.186 331 A CA 1.448 53.379 52.037 -0.176 0.000 0.620 331 A CB -0.422 18.337 19.000 -0.401 0.000 0.822 331 A HN 0.187 nan 8.150 nan 0.000 0.443 332 M N -0.647 118.898 119.600 -0.092 0.000 2.213 332 M HA -0.126 4.354 4.480 0.000 0.000 0.263 332 M C 2.448 178.750 176.300 0.003 0.000 1.062 332 M CA 1.237 56.523 55.300 -0.023 0.000 1.105 332 M CB -0.392 32.204 32.600 -0.008 0.000 1.385 332 M HN 0.521 nan 8.290 nan 0.000 0.417 333 A N 0.716 123.519 122.820 -0.029 0.000 1.897 333 A HA -0.115 4.205 4.320 0.000 0.000 0.215 333 A C 1.843 179.310 177.584 -0.196 0.000 1.181 333 A CA 1.359 53.391 52.037 -0.009 0.000 0.620 333 A CB -0.624 18.341 19.000 -0.058 0.000 0.821 333 A HN 0.456 nan 8.150 nan 0.000 0.443 334 N N -0.183 118.306 118.700 -0.351 0.000 2.223 334 N HA -0.160 4.580 4.740 0.000 0.000 0.185 334 N C 1.811 177.179 175.510 -0.237 0.000 1.016 334 N CA 1.449 54.158 53.050 -0.570 0.000 0.863 334 N CB -0.776 36.847 38.487 -1.441 0.000 0.983 334 N HN 0.618 nan 8.380 nan 0.000 0.429 335 C N 1.597 120.879 119.300 -0.029 0.000 2.429 335 C HA -0.056 4.404 4.460 0.000 0.000 0.277 335 C C 2.559 177.628 174.990 0.130 0.000 1.262 335 C CA 0.830 59.964 59.018 0.194 0.000 1.733 335 C CB -0.867 26.976 27.740 0.173 0.000 2.010 335 C HN 0.427 nan 8.230 nan 0.000 0.483 336 Q N 0.568 120.433 119.800 0.109 0.000 2.124 336 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 336 Q C 2.573 178.671 176.000 0.165 0.000 0.977 336 Q CA 1.779 57.675 55.803 0.155 0.000 0.850 336 Q CB -0.349 28.527 28.738 0.230 0.000 0.901 336 Q HN 0.804 nan 8.270 nan 0.000 0.429 337 A N 1.330 124.227 122.820 0.128 0.000 1.908 337 A HA -0.175 4.145 4.320 0.000 0.000 0.218 337 A C 2.331 179.994 177.584 0.132 0.000 1.181 337 A CA 1.666 53.766 52.037 0.105 0.000 0.627 337 A CB -0.886 18.095 19.000 -0.032 0.000 0.818 337 A HN 0.409 nan 8.150 nan 0.000 0.445 338 A N -0.439 122.474 122.820 0.155 0.000 2.024 338 A HA -0.132 4.188 4.320 0.000 0.000 0.220 338 A C 1.805 179.473 177.584 0.140 0.000 1.164 338 A CA 1.846 53.997 52.037 0.190 0.000 0.643 338 A CB -0.308 18.839 19.000 0.246 0.000 0.806 338 A HN 0.545 nan 8.150 nan 0.000 0.451 339 K N -1.440 119.034 120.400 0.124 0.000 2.437 339 K HA 0.372 4.692 4.320 0.000 0.000 0.205 339 K C 0.923 177.582 176.600 0.097 0.000 1.026 339 K CA 0.449 56.795 56.287 0.098 0.000 1.153 339 K CB 0.246 32.795 32.500 0.082 0.000 0.863 339 K HN 0.523 nan 8.250 nan 0.000 0.502 340 G N 1.523 110.391 108.800 0.115 0.000 2.189 340 G HA2 -0.351 3.609 3.960 0.000 0.000 0.267 340 G HA3 -0.351 3.609 3.960 0.000 0.000 0.267 340 G C 0.524 175.488 174.900 0.106 0.000 0.975 340 G CA 0.351 45.516 45.100 0.107 0.000 0.644 340 G HN 0.476 nan 8.290 nan 0.000 0.537 341 Q N -1.031 118.838 119.800 0.115 0.000 2.189 341 Q HA 0.352 4.692 4.340 0.000 0.000 0.221 341 Q C 0.141 176.212 176.000 0.118 0.000 0.848 341 Q CA -0.470 55.388 55.803 0.093 0.000 1.007 341 Q CB 0.611 29.391 28.738 0.071 0.000 1.116 341 Q HN 0.640 nan 8.270 nan 0.000 0.481 342 Y N 0.393 120.726 120.300 0.056 0.000 2.334 342 Y HA 0.449 4.999 4.550 0.000 0.000 0.328 342 Y C -0.764 175.191 175.900 0.091 0.000 1.130 342 Y CA -0.696 57.447 58.100 0.071 0.000 1.163 342 Y CB 0.851 39.364 38.460 0.089 0.000 1.207 342 Y HN -0.241 nan 8.280 nan 0.000 0.471 343 V N 5.620 124.949 119.914 -0.974 0.000 2.971 343 V HA 0.294 4.414 4.120 0.000 0.000 0.309 343 V C -0.648 174.829 176.094 -1.028 0.000 1.130 343 V CA -1.085 60.672 62.300 -0.904 0.000 0.964 343 V CB 1.804 33.294 31.823 -0.554 0.000 1.029 343 V HN 0.890 nan 8.190 nan 0.000 0.427 344 H N 0.000 118.753 119.070 -0.529 0.000 2.539 344 H HA 0.000 4.556 4.556 0.000 0.000 0.296 344 H CA 0.000 55.914 56.048 -0.223 0.000 1.023 344 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496