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 3frm_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXSKITFKDI YIDGNKITED SRKAIYLLPP QPLKYASNTW IYKTXPTXNQ DATA SEQUENCE WLKDIEVQKK XHLNQSSYHL SFSFPANEKI DEVLLEKIRE LGFQIGVLEL DATA SEQUENCE YVIEAKALKE LSRKRDVDIQ LVSSNNINDY LHVYDAFARP FGDSYANXVK DATA SEQUENCE QHIYSSYNLD DIERLVAYVN HQPVGIVDII XTDKTIEIDG FGVLEEFQHQ DATA SEQUENCE GIGSEIQAYV GRXANERPVI LVADGKDTAK DXYLRQGYVY QGFKYHILKE DATA SEQUENCE NI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.574 177.584 -0.016 0.000 1.274 0 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 0 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 K N 2.090 122.476 120.400 -0.023 0.000 2.546 3 K HA 0.286 4.606 4.320 -0.000 0.000 0.198 3 K C -0.123 176.460 176.600 -0.028 0.000 1.028 3 K CA -0.066 56.209 56.287 -0.021 0.000 1.150 3 K CB -0.231 32.262 32.500 -0.012 0.000 0.876 3 K HN 0.292 nan 8.250 nan 0.000 0.508 4 I N 3.379 123.923 120.570 -0.043 0.000 2.496 4 I HA 0.016 4.186 4.170 -0.000 0.000 0.285 4 I C 0.910 176.976 176.117 -0.084 0.000 1.080 4 I CA 0.336 61.601 61.300 -0.057 0.000 1.404 4 I CB 0.506 38.463 38.000 -0.071 0.000 1.403 4 I HN 0.238 nan 8.210 nan 0.000 0.539 5 T N 1.790 116.305 114.554 -0.065 0.000 2.888 5 T HA 0.460 4.809 4.350 -0.000 0.000 0.288 5 T C 0.904 175.576 174.700 -0.047 0.000 1.063 5 T CA -0.569 61.494 62.100 -0.062 0.000 1.010 5 T CB 0.957 69.836 68.868 0.018 0.000 1.214 5 T HN 0.280 nan 8.240 nan 0.000 0.533 6 F N 0.375 120.291 119.950 -0.055 0.000 2.373 6 F HA 0.054 4.581 4.527 -0.000 0.000 0.300 6 F C 2.493 178.277 175.800 -0.026 0.000 1.080 6 F CA 0.796 58.770 58.000 -0.045 0.000 1.417 6 F CB -0.245 38.725 39.000 -0.049 0.000 1.070 6 F HN 0.492 nan 8.300 nan 0.000 0.546 7 K N 0.461 120.954 120.400 0.155 0.000 2.211 7 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 7 K C 1.147 177.790 176.600 0.071 0.000 1.047 7 K CA 1.297 57.639 56.287 0.093 0.000 0.935 7 K CB -0.250 32.289 32.500 0.065 0.000 0.728 7 K HN 0.204 nan 8.250 nan 0.000 0.452 8 D N -0.034 120.398 120.400 0.054 0.000 2.340 8 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 8 D C -0.008 176.332 176.300 0.067 0.000 1.039 8 D CA 0.290 54.318 54.000 0.047 0.000 0.866 8 D CB 0.368 41.179 40.800 0.019 0.000 0.913 8 D HN 0.125 nan 8.370 nan 0.000 0.523 9 I N 1.578 122.196 120.570 0.080 0.000 2.365 9 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 9 I C 0.114 176.294 176.117 0.106 0.000 1.004 9 I CA -0.771 60.588 61.300 0.099 0.000 1.311 9 I CB 0.525 38.596 38.000 0.118 0.000 1.401 9 I HN -0.057 nan 8.210 nan 0.000 0.491 10 Y N 7.619 127.929 120.300 0.016 0.000 2.442 10 Y HA 0.279 4.829 4.550 -0.000 0.000 0.330 10 Y C 0.020 175.903 175.900 -0.028 0.000 1.129 10 Y CA -0.066 58.038 58.100 0.007 0.000 1.365 10 Y CB 0.509 38.980 38.460 0.019 0.000 1.233 10 Y HN 0.311 nan 8.280 nan 0.000 0.529 11 I N 5.853 125.963 120.570 -0.768 0.000 2.354 11 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 11 I C -0.478 175.032 176.117 -1.011 0.000 0.989 11 I CA -0.752 60.096 61.300 -0.752 0.000 1.188 11 I CB 1.497 38.986 38.000 -0.852 0.000 1.342 11 I HN 0.577 nan 8.210 nan 0.000 0.457 12 D N 5.616 125.741 120.400 -0.459 0.000 2.896 12 D HA 0.468 5.108 4.640 -0.000 0.000 0.240 12 D C 0.064 176.363 176.300 -0.001 0.000 1.193 12 D CA 0.077 54.041 54.000 -0.059 0.000 0.983 12 D CB 0.153 41.108 40.800 0.259 0.000 1.074 12 D HN 0.847 nan 8.370 nan 0.000 0.496 13 G N 0.757 109.553 108.800 -0.006 0.000 2.649 13 G HA2 0.245 4.205 3.960 -0.000 0.000 0.290 13 G HA3 0.245 4.205 3.960 -0.000 0.000 0.290 13 G C -1.073 173.949 174.900 0.202 0.000 1.426 13 G CA -0.948 44.235 45.100 0.138 0.000 0.794 13 G HN 0.137 nan 8.290 nan 0.000 0.483 14 N N 0.795 119.577 118.700 0.137 0.000 2.419 14 N HA 0.196 4.936 4.740 -0.000 0.000 0.264 14 N C -0.210 175.232 175.510 -0.114 0.000 1.031 14 N CA -0.336 52.735 53.050 0.035 0.000 0.951 14 N CB 2.162 40.652 38.487 0.006 0.000 1.101 14 N HN 0.598 nan 8.380 nan 0.000 0.488 15 K N 2.719 122.934 120.400 -0.308 0.000 2.237 15 K HA 0.034 4.354 4.320 -0.000 0.000 0.283 15 K C 1.297 177.650 176.600 -0.413 0.000 1.080 15 K CA -0.191 55.649 56.287 -0.744 0.000 0.965 15 K CB -0.171 31.925 32.500 -0.672 0.000 1.098 15 K HN 0.584 nan 8.250 nan 0.000 0.434 16 I N 1.007 121.362 120.570 -0.360 0.000 2.761 16 I HA 0.092 4.262 4.170 -0.000 0.000 0.261 16 I C 0.436 176.419 176.117 -0.223 0.000 1.198 16 I CA 0.415 61.585 61.300 -0.217 0.000 1.482 16 I CB 0.314 38.234 38.000 -0.133 0.000 1.100 16 I HN 0.541 nan 8.210 nan 0.000 0.445 17 T N -0.504 113.867 114.554 -0.304 0.000 2.775 17 T HA 0.469 4.819 4.350 -0.000 0.000 0.320 17 T C -1.857 172.657 174.700 -0.311 0.000 1.597 17 T CA -0.652 61.289 62.100 -0.265 0.000 1.022 17 T CB 1.220 69.957 68.868 -0.218 0.000 1.485 17 T HN 0.508 nan 8.240 nan 0.000 0.494 18 E N 1.405 121.466 120.200 -0.232 0.000 2.372 18 E HA 0.587 4.937 4.350 -0.000 0.000 0.279 18 E C -1.726 174.789 176.600 -0.142 0.000 0.946 18 E CA -0.621 55.657 56.400 -0.203 0.000 0.769 18 E CB 1.908 31.508 29.700 -0.167 0.000 1.230 18 E HN 0.857 nan 8.360 nan 0.000 0.442 19 D N 0.483 120.812 120.400 -0.119 0.000 2.921 19 D HA 0.169 4.809 4.640 -0.000 0.000 0.329 19 D C 0.557 176.836 176.300 -0.036 0.000 1.293 19 D CA -0.029 53.928 54.000 -0.071 0.000 0.964 19 D CB 0.452 41.211 40.800 -0.069 0.000 1.435 19 D HN 0.295 nan 8.370 nan 0.000 0.548 20 S N -0.763 114.930 115.700 -0.012 0.000 2.370 20 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 20 S C 1.663 176.287 174.600 0.040 0.000 1.033 20 S CA 1.739 59.947 58.200 0.013 0.000 1.011 20 S CB -0.553 62.657 63.200 0.017 0.000 0.852 20 S HN 0.570 nan 8.310 nan 0.000 0.457 21 R N 1.354 121.887 120.500 0.055 0.000 2.210 21 R HA 0.303 4.643 4.340 -0.000 0.000 0.203 21 R C 0.871 177.261 176.300 0.151 0.000 1.010 21 R CA 0.470 56.647 56.100 0.129 0.000 1.008 21 R CB -0.270 30.140 30.300 0.184 0.000 0.923 21 R HN 0.550 nan 8.270 nan 0.000 0.469 22 K N 0.087 120.493 120.400 0.009 0.000 2.578 22 K HA 0.615 4.935 4.320 -0.000 0.000 0.287 22 K C -2.030 174.458 176.600 -0.187 0.000 1.010 22 K CA -0.734 55.495 56.287 -0.096 0.000 0.889 22 K CB 1.718 34.053 32.500 -0.274 0.000 1.514 22 K HN -0.021 nan 8.250 nan 0.000 0.424 23 A N 1.739 124.445 122.820 -0.190 0.000 2.350 23 A HA 0.715 5.035 4.320 -0.000 0.000 0.324 23 A C -0.739 176.632 177.584 -0.356 0.000 1.118 23 A CA -1.031 50.861 52.037 -0.242 0.000 0.783 23 A CB 0.655 19.618 19.000 -0.062 0.000 1.236 23 A HN 0.604 nan 8.150 nan 0.000 0.457 24 I N 1.293 121.545 120.570 -0.530 0.000 2.441 24 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 24 I C -1.360 174.527 176.117 -0.383 0.000 0.994 24 I CA -0.428 60.561 61.300 -0.519 0.000 1.144 24 I CB 1.510 39.097 38.000 -0.689 0.000 1.314 24 I HN 0.649 nan 8.210 nan 0.000 0.445 25 Y N 6.079 126.319 120.300 -0.099 0.000 2.338 25 Y HA 0.548 5.098 4.550 -0.000 0.000 0.333 25 Y C -0.684 175.232 175.900 0.027 0.000 0.968 25 Y CA -0.829 57.246 58.100 -0.041 0.000 1.123 25 Y CB 1.776 40.209 38.460 -0.045 0.000 1.165 25 Y HN 0.286 nan 8.280 nan 0.000 0.452 26 L N 3.998 125.295 121.223 0.124 0.000 2.370 26 L HA 0.568 4.908 4.340 -0.000 0.000 0.266 26 L C -1.321 175.593 176.870 0.074 0.000 1.002 26 L CA -1.047 53.853 54.840 0.101 0.000 0.818 26 L CB 2.032 44.131 42.059 0.066 0.000 1.325 26 L HN 0.535 nan 8.230 nan 0.000 0.418 27 L N 5.719 126.970 121.223 0.047 0.000 2.481 27 L HA 0.540 4.880 4.340 -0.000 0.000 0.255 27 L C -2.029 174.840 176.870 -0.002 0.000 1.192 27 L CA -1.179 53.677 54.840 0.027 0.000 0.924 27 L CB 1.430 43.502 42.059 0.021 0.000 1.179 27 L HN 0.313 nan 8.230 nan 0.000 0.491 28 P HA 0.111 nan 4.420 nan 0.000 0.223 28 P C -1.539 175.754 177.300 -0.011 0.000 1.151 28 P CA 0.645 63.738 63.100 -0.011 0.000 0.787 28 P CB -0.450 31.248 31.700 -0.003 0.000 0.788 29 P HA -0.046 nan 4.420 nan 0.000 0.226 29 P C 0.293 177.583 177.300 -0.017 0.000 1.153 29 P CA 1.327 64.431 63.100 0.007 0.000 0.777 29 P CB -0.176 31.546 31.700 0.037 0.000 0.794 30 Q N -0.534 119.233 119.800 -0.054 0.000 3.064 30 Q HA 0.211 4.551 4.340 -0.000 0.000 0.258 30 Q C -2.183 173.766 176.000 -0.086 0.000 0.972 30 Q CA -1.506 54.233 55.803 -0.107 0.000 0.761 30 Q CB 1.342 29.930 28.738 -0.250 0.000 1.281 30 Q HN 0.273 nan 8.270 nan 0.000 0.455 31 P HA 0.037 nan 4.420 nan 0.000 0.245 31 P C 0.691 177.984 177.300 -0.012 0.000 1.212 31 P CA 0.385 63.451 63.100 -0.055 0.000 0.774 31 P CB 0.428 32.080 31.700 -0.080 0.000 0.999 32 L N -1.042 120.158 121.223 -0.037 0.000 2.640 32 L HA 0.250 4.590 4.340 -0.000 0.000 0.230 32 L C 1.196 177.923 176.870 -0.238 0.000 1.123 32 L CA -0.104 54.702 54.840 -0.057 0.000 0.900 32 L CB -0.133 41.910 42.059 -0.028 0.000 1.146 32 L HN -0.165 nan 8.230 nan 0.000 0.484 33 K N 0.217 120.504 120.400 -0.187 0.000 2.206 33 K HA 0.070 4.390 4.320 -0.000 0.000 0.268 33 K C 0.561 177.077 176.600 -0.141 0.000 1.111 33 K CA -0.450 55.710 56.287 -0.213 0.000 0.955 33 K CB 0.338 32.714 32.500 -0.208 0.000 1.406 33 K HN -0.086 nan 8.250 nan 0.000 0.427 34 Y N 1.891 122.004 120.300 -0.311 0.000 2.181 34 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 34 Y C 2.120 177.916 175.900 -0.175 0.000 1.179 34 Y CA 1.447 59.255 58.100 -0.487 0.000 1.179 34 Y CB -0.751 37.492 38.460 -0.362 0.000 0.973 34 Y HN 0.731 nan 8.280 nan 0.000 0.519 35 A N -1.461 121.389 122.820 0.051 0.000 2.021 35 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 35 A C 2.337 179.915 177.584 -0.011 0.000 1.163 35 A CA 1.236 53.280 52.037 0.012 0.000 0.676 35 A CB -0.555 18.441 19.000 -0.007 0.000 0.818 35 A HN 0.313 nan 8.150 nan 0.000 0.453 36 S N 0.648 116.350 115.700 0.004 0.000 2.527 36 S HA 0.049 4.519 4.470 -0.000 0.000 0.222 36 S C 0.279 174.929 174.600 0.084 0.000 0.985 36 S CA -0.003 58.204 58.200 0.011 0.000 0.921 36 S CB -0.068 63.125 63.200 -0.011 0.000 0.772 36 S HN 0.595 nan 8.310 nan 0.000 0.529 37 N N 1.764 120.545 118.700 0.136 0.000 2.696 37 N HA 0.340 5.080 4.740 -0.000 0.000 0.246 37 N C -0.881 174.853 175.510 0.374 0.000 1.057 37 N CA 0.083 53.263 53.050 0.217 0.000 0.867 37 N CB 1.777 40.307 38.487 0.071 0.000 1.141 37 N HN 0.038 nan 8.380 nan 0.000 0.517 38 T N 0.030 114.783 114.554 0.332 0.000 2.749 38 T HA 0.409 4.759 4.350 -0.000 0.000 0.310 38 T C -1.909 172.981 174.700 0.316 0.000 1.496 38 T CA -0.440 61.804 62.100 0.240 0.000 1.006 38 T CB 0.675 69.613 68.868 0.118 0.000 1.457 38 T HN 0.210 nan 8.240 nan 0.000 0.497 39 W N 2.913 124.100 121.300 -0.188 0.000 2.478 39 W HA 0.639 5.298 4.660 -0.000 0.000 0.318 39 W C -0.504 175.914 176.519 -0.168 0.000 1.062 39 W CA -1.302 55.938 57.345 -0.176 0.000 1.210 39 W CB 0.921 30.216 29.460 -0.275 0.000 1.325 39 W HN 0.364 nan 8.180 nan 0.000 0.496 40 I N 5.051 125.654 120.570 0.054 0.000 2.307 40 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 40 I C -0.482 175.627 176.117 -0.013 0.000 1.021 40 I CA -1.651 59.654 61.300 0.008 0.000 1.224 40 I CB -0.510 37.502 38.000 0.019 0.000 1.376 40 I HN 0.250 nan 8.210 nan 0.000 0.470 41 Y N 5.578 125.927 120.300 0.081 0.000 2.359 41 Y HA 0.094 4.643 4.550 -0.000 0.000 0.330 41 Y C 1.412 177.352 175.900 0.066 0.000 1.143 41 Y CA 0.259 58.421 58.100 0.102 0.000 1.318 41 Y CB 0.982 39.509 38.460 0.112 0.000 1.234 41 Y HN 0.444 nan 8.280 nan 0.000 0.522 42 K N 0.302 120.854 120.400 0.255 0.000 2.334 42 K HA 0.113 4.433 4.320 -0.000 0.000 0.195 42 K C 0.069 176.758 176.600 0.149 0.000 1.045 42 K CA 0.634 57.015 56.287 0.157 0.000 1.004 42 K CB 0.467 33.025 32.500 0.098 0.000 0.837 42 K HN 0.783 nan 8.250 nan 0.000 0.510 49 Q N 0.212 120.060 119.800 0.080 0.000 2.061 49 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 49 Q C 1.239 177.329 176.000 0.149 0.000 0.984 49 Q CA 1.661 57.531 55.803 0.111 0.000 0.846 49 Q CB -0.360 28.452 28.738 0.124 0.000 0.902 49 Q HN 0.564 nan 8.270 nan 0.000 0.421 50 W N 0.601 121.863 121.300 -0.063 0.000 2.338 50 W HA -0.211 4.449 4.660 -0.000 0.000 0.304 50 W C 1.801 178.228 176.519 -0.153 0.000 1.212 50 W CA 0.942 58.200 57.345 -0.146 0.000 1.264 50 W CB -0.526 28.794 29.460 -0.234 0.000 1.142 50 W HN 0.150 nan 8.180 nan 0.000 0.512 51 L N 1.314 122.428 121.223 -0.181 0.000 2.012 51 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 51 L C 2.410 179.116 176.870 -0.275 0.000 1.073 51 L CA 2.100 56.748 54.840 -0.320 0.000 0.748 51 L CB -1.469 40.513 42.059 -0.128 0.000 0.891 51 L HN -0.003 nan 8.230 nan 0.000 0.431 52 K N -0.701 119.619 120.400 -0.133 0.000 2.103 52 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 52 K C 1.671 178.212 176.600 -0.098 0.000 1.048 52 K CA 1.529 57.772 56.287 -0.074 0.000 0.930 52 K CB -0.257 32.249 32.500 0.010 0.000 0.716 52 K HN 0.372 nan 8.250 nan 0.000 0.444 53 D N 0.833 121.141 120.400 -0.153 0.000 2.183 53 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 53 D C 1.911 177.934 176.300 -0.462 0.000 0.969 53 D CA 0.745 54.592 54.000 -0.256 0.000 0.842 53 D CB -0.124 40.569 40.800 -0.178 0.000 0.957 53 D HN 0.159 nan 8.370 nan 0.000 0.484 54 I N 1.270 121.542 120.570 -0.497 0.000 2.151 54 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 54 I C 2.300 178.268 176.117 -0.248 0.000 1.080 54 I CA 1.114 62.205 61.300 -0.348 0.000 1.339 54 I CB -0.022 37.680 38.000 -0.497 0.000 1.039 54 I HN -0.114 nan 8.210 nan 0.000 0.409 55 E N 0.373 120.449 120.200 -0.206 0.000 2.058 55 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 55 E C 2.357 178.908 176.600 -0.082 0.000 0.997 55 E CA 1.176 57.504 56.400 -0.120 0.000 0.801 55 E CB -0.598 29.051 29.700 -0.085 0.000 0.746 55 E HN 0.331 nan 8.360 nan 0.000 0.450 56 V N 1.035 120.917 119.914 -0.052 0.000 2.343 56 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 56 V C 2.584 178.681 176.094 0.004 0.000 1.051 56 V CA 2.076 64.405 62.300 0.049 0.000 1.036 56 V CB -0.536 31.428 31.823 0.235 0.000 0.654 56 V HN 0.280 nan 8.190 nan 0.000 0.451 57 Q N 0.060 119.753 119.800 -0.179 0.000 2.123 57 Q HA -0.206 4.134 4.340 -0.000 0.000 0.199 57 Q C 2.400 178.165 176.000 -0.391 0.000 0.966 57 Q CA 1.517 57.103 55.803 -0.361 0.000 0.845 57 Q CB -0.045 28.180 28.738 -0.855 0.000 0.907 57 Q HN 0.613 nan 8.270 nan 0.000 0.439 58 K N 0.741 120.984 120.400 -0.262 0.000 2.032 58 K HA -0.144 4.175 4.320 -0.000 0.000 0.209 58 K C 1.117 177.674 176.600 -0.072 0.000 1.048 58 K CA 0.832 57.027 56.287 -0.153 0.000 0.927 58 K CB -0.015 32.424 32.500 -0.102 0.000 0.712 58 K HN -0.055 nan 8.250 nan 0.000 0.441 62 L N 1.630 122.856 121.223 0.005 0.000 2.093 62 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 62 L C 2.289 179.141 176.870 -0.029 0.000 1.085 62 L CA 1.240 56.060 54.840 -0.033 0.000 0.755 62 L CB -0.437 41.650 42.059 0.047 0.000 0.904 62 L HN 0.385 nan 8.230 nan 0.000 0.435 63 N N 1.087 119.785 118.700 -0.003 0.000 2.149 63 N HA -0.243 4.497 4.740 -0.000 0.000 0.188 63 N C 1.509 177.009 175.510 -0.017 0.000 1.019 63 N CA 1.514 54.565 53.050 0.001 0.000 0.857 63 N CB 0.154 38.649 38.487 0.013 0.000 0.997 63 N HN 0.591 nan 8.380 nan 0.000 0.426 64 Q N -0.729 119.046 119.800 -0.042 0.000 2.204 64 Q HA 0.262 4.602 4.340 -0.000 0.000 0.209 64 Q C -0.216 175.705 176.000 -0.131 0.000 0.861 64 Q CA -0.115 55.651 55.803 -0.061 0.000 0.971 64 Q CB 0.454 29.164 28.738 -0.047 0.000 1.095 64 Q HN 0.000 nan 8.270 nan 0.000 0.486 65 S N -0.222 115.349 115.700 -0.215 0.000 3.698 65 S HA -0.132 4.338 4.470 -0.000 0.000 0.338 65 S C -0.385 173.790 174.600 -0.709 0.000 1.089 65 S CA 0.684 58.620 58.200 -0.439 0.000 0.991 65 S CB -1.395 61.735 63.200 -0.118 0.000 0.909 65 S HN 0.633 nan 8.310 nan 0.000 0.485 66 S N -0.094 115.228 115.700 -0.629 0.000 2.541 66 S HA 0.626 5.096 4.470 -0.000 0.000 0.283 66 S C -0.075 174.142 174.600 -0.638 0.000 1.196 66 S CA -0.398 57.522 58.200 -0.466 0.000 1.062 66 S CB 0.627 63.556 63.200 -0.452 0.000 1.009 66 S HN 0.441 nan 8.310 nan 0.000 0.502 67 Y N 1.199 121.580 120.300 0.134 0.000 2.721 67 Y HA 0.236 4.786 4.550 -0.000 0.000 0.251 67 Y C 0.691 176.646 175.900 0.092 0.000 1.136 67 Y CA -0.826 57.325 58.100 0.085 0.000 1.142 67 Y CB 0.022 38.529 38.460 0.079 0.000 1.212 67 Y HN 0.694 nan 8.280 nan 0.000 0.565 68 H N -0.714 118.408 119.070 0.086 0.000 2.525 68 H HA 0.656 5.212 4.556 -0.000 0.000 0.340 68 H C -1.410 173.950 175.328 0.052 0.000 1.168 68 H CA -1.077 54.931 56.048 -0.067 0.000 1.247 68 H CB 2.108 31.628 29.762 -0.403 0.000 1.568 68 H HN 0.013 nan 8.280 nan 0.000 0.536 69 L N 1.452 122.631 121.223 -0.074 0.000 2.329 69 L HA 0.403 4.743 4.340 -0.000 0.000 0.279 69 L C 0.004 176.945 176.870 0.118 0.000 1.014 69 L CA -0.273 54.532 54.840 -0.057 0.000 0.814 69 L CB 1.755 43.896 42.059 0.137 0.000 1.257 69 L HN 0.825 nan 8.230 nan 0.000 0.424 70 S N 3.003 118.569 115.700 -0.223 0.000 2.614 70 S HA 0.812 5.282 4.470 -0.000 0.000 0.275 70 S C -1.566 172.745 174.600 -0.482 0.000 1.161 70 S CA -0.314 57.853 58.200 -0.055 0.000 0.969 70 S CB 0.364 63.673 63.200 0.183 0.000 1.059 70 S HN 0.253 nan 8.310 nan 0.000 0.482 71 F N 1.855 121.902 119.950 0.163 0.000 2.574 71 F HA 0.504 5.031 4.527 -0.000 0.000 0.313 71 F C 0.281 176.005 175.800 -0.128 0.000 1.130 71 F CA -0.654 57.336 58.000 -0.016 0.000 0.936 71 F CB 2.339 41.293 39.000 -0.077 0.000 1.219 71 F HN 0.367 nan 8.300 nan 0.000 0.445 72 S N 2.366 118.073 115.700 0.011 0.000 2.525 72 S HA 0.709 5.179 4.470 -0.000 0.000 0.290 72 S C -0.851 173.634 174.600 -0.192 0.000 1.152 72 S CA -0.532 57.645 58.200 -0.039 0.000 1.072 72 S CB 0.897 64.086 63.200 -0.019 0.000 1.027 72 S HN 0.320 nan 8.310 nan 0.000 0.500 73 F N 1.973 122.067 119.950 0.239 0.000 2.457 73 F HA 0.507 5.034 4.527 -0.000 0.000 0.330 73 F C -2.140 173.693 175.800 0.055 0.000 1.069 73 F CA -2.373 55.725 58.000 0.164 0.000 1.009 73 F CB 0.093 39.121 39.000 0.047 0.000 1.276 73 F HN 0.280 nan 8.300 nan 0.000 0.492 74 P HA 0.139 nan 4.420 nan 0.000 0.268 74 P C -1.013 176.259 177.300 -0.046 0.000 1.205 74 P CA -0.408 62.737 63.100 0.075 0.000 0.771 74 P CB 0.264 32.012 31.700 0.080 0.000 0.858 75 A N 3.752 126.490 122.820 -0.136 0.000 2.600 75 A HA -0.112 4.208 4.320 -0.000 0.000 0.244 75 A C 0.975 178.389 177.584 -0.284 0.000 1.016 75 A CA 0.480 52.401 52.037 -0.193 0.000 0.778 75 A CB -1.164 17.859 19.000 0.039 0.000 0.920 75 A HN 0.758 nan 8.150 nan 0.000 0.513 76 N N 0.323 118.603 118.700 -0.699 0.000 2.741 76 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 76 N C -0.487 174.747 175.510 -0.461 0.000 1.112 76 N CA 1.747 54.153 53.050 -1.075 0.000 0.750 76 N CB -1.147 37.068 38.487 -0.454 0.000 1.119 76 N HN 0.926 nan 8.380 nan 0.000 0.561 77 E N 0.676 120.745 120.200 -0.219 0.000 2.171 77 E HA 0.274 4.624 4.350 -0.000 0.000 0.271 77 E C -0.058 176.693 176.600 0.252 0.000 0.916 77 E CA -0.791 55.640 56.400 0.051 0.000 0.774 77 E CB 1.587 31.286 29.700 -0.002 0.000 1.128 77 E HN -0.030 nan 8.360 nan 0.000 0.403 78 K N 2.361 122.893 120.400 0.220 0.000 2.326 78 K HA 0.201 4.521 4.320 -0.000 0.000 0.275 78 K C 0.289 176.763 176.600 -0.211 0.000 1.018 78 K CA -0.160 56.161 56.287 0.057 0.000 0.962 78 K CB 0.792 33.305 32.500 0.021 0.000 0.953 78 K HN 0.435 nan 8.250 nan 0.000 0.475 79 I N 2.553 122.824 120.570 -0.499 0.000 2.692 79 I HA -0.114 4.056 4.170 -0.000 0.000 0.284 79 I C 0.493 176.350 176.117 -0.433 0.000 1.159 79 I CA 0.263 61.192 61.300 -0.619 0.000 1.423 79 I CB 0.394 37.873 38.000 -0.868 0.000 1.380 79 I HN 0.486 nan 8.210 nan 0.000 0.580 80 D N 4.216 124.383 120.400 -0.388 0.000 2.360 80 D HA 0.004 4.644 4.640 -0.000 0.000 0.242 80 D C 0.961 177.105 176.300 -0.259 0.000 1.184 80 D CA -0.281 53.555 54.000 -0.273 0.000 0.930 80 D CB 0.710 41.376 40.800 -0.223 0.000 1.161 80 D HN 0.539 nan 8.370 nan 0.000 0.447 81 E N 0.287 120.378 120.200 -0.182 0.000 2.001 81 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 81 E C 1.940 178.454 176.600 -0.143 0.000 1.002 81 E CA 0.918 57.227 56.400 -0.151 0.000 0.819 81 E CB -0.010 29.626 29.700 -0.106 0.000 0.769 81 E HN 0.277 nan 8.360 nan 0.000 0.454 82 V N 2.222 122.065 119.914 -0.118 0.000 2.226 82 V HA -0.358 3.762 4.120 -0.000 0.000 0.254 82 V C 2.632 178.652 176.094 -0.122 0.000 1.065 82 V CA 2.247 64.490 62.300 -0.096 0.000 1.039 82 V CB -0.784 30.992 31.823 -0.078 0.000 0.653 82 V HN 0.429 nan 8.190 nan 0.000 0.450 83 L N -1.011 120.100 121.223 -0.186 0.000 2.021 83 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 83 L C 2.413 179.074 176.870 -0.349 0.000 1.074 83 L CA 1.945 56.612 54.840 -0.288 0.000 0.760 83 L CB -0.266 41.539 42.059 -0.423 0.000 0.889 83 L HN 0.376 nan 8.230 nan 0.000 0.433 84 L N -0.706 120.321 121.223 -0.328 0.000 2.217 84 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 84 L C 2.310 179.074 176.870 -0.178 0.000 1.107 84 L CA 1.230 55.883 54.840 -0.313 0.000 0.783 84 L CB -0.187 41.688 42.059 -0.307 0.000 0.919 84 L HN 0.385 nan 8.230 nan 0.000 0.442 85 E N -0.165 119.961 120.200 -0.123 0.000 2.072 85 E HA -0.279 4.071 4.350 -0.000 0.000 0.191 85 E C 1.986 178.580 176.600 -0.009 0.000 0.985 85 E CA 1.091 57.458 56.400 -0.056 0.000 0.801 85 E CB 0.100 29.775 29.700 -0.043 0.000 0.750 85 E HN 0.201 nan 8.360 nan 0.000 0.452 86 K N 1.265 121.665 120.400 0.000 0.000 2.026 86 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 86 K C 1.853 178.564 176.600 0.186 0.000 1.048 86 K CA 1.093 57.445 56.287 0.107 0.000 0.929 86 K CB -0.223 32.377 32.500 0.166 0.000 0.713 86 K HN 0.045 nan 8.250 nan 0.000 0.439 87 I N 0.621 121.210 120.570 0.033 0.000 2.194 87 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 87 I C 2.384 178.623 176.117 0.204 0.000 1.093 87 I CA 1.509 62.831 61.300 0.037 0.000 1.355 87 I CB -0.241 37.565 38.000 -0.323 0.000 1.046 87 I HN 0.195 nan 8.210 nan 0.000 0.413 88 R N 0.199 120.755 120.500 0.093 0.000 2.066 88 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 88 R C 2.265 178.644 176.300 0.133 0.000 1.131 88 R CA 1.284 57.447 56.100 0.105 0.000 0.955 88 R CB -0.458 29.867 30.300 0.043 0.000 0.851 88 R HN 0.417 nan 8.270 nan 0.000 0.432 89 E N 0.646 120.916 120.200 0.117 0.000 2.097 89 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 89 E C 1.337 178.025 176.600 0.147 0.000 1.000 89 E CA 0.951 57.417 56.400 0.110 0.000 0.804 89 E CB 0.161 29.916 29.700 0.092 0.000 0.740 89 E HN 0.077 nan 8.360 nan 0.000 0.454 90 L N 0.069 121.437 121.223 0.242 0.000 2.650 90 L HA 0.058 4.398 4.340 -0.000 0.000 0.235 90 L C 1.412 178.418 176.870 0.227 0.000 1.149 90 L CA 1.395 56.398 54.840 0.272 0.000 0.887 90 L CB -0.770 41.555 42.059 0.443 0.000 1.021 90 L HN 0.344 nan 8.230 nan 0.000 0.441 91 G N -0.942 107.980 108.800 0.202 0.000 2.176 91 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 91 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 91 G C 0.249 175.203 174.900 0.090 0.000 1.024 91 G CA -0.162 45.004 45.100 0.110 0.000 0.755 91 G HN 0.257 nan 8.290 nan 0.000 0.507 92 F N 0.639 120.670 119.950 0.135 0.000 2.418 92 F HA 0.451 4.978 4.527 -0.000 0.000 0.341 92 F C 1.111 176.977 175.800 0.110 0.000 1.120 92 F CA -0.221 57.870 58.000 0.152 0.000 1.232 92 F CB 0.838 39.970 39.000 0.221 0.000 1.175 92 F HN 0.047 nan 8.300 nan 0.000 0.569 93 Q N 3.221 123.200 119.800 0.299 0.000 2.235 93 Q HA 0.469 4.809 4.340 -0.000 0.000 0.250 93 Q C -0.573 175.556 176.000 0.214 0.000 0.909 93 Q CA -0.308 55.617 55.803 0.205 0.000 0.910 93 Q CB 2.077 30.900 28.738 0.142 0.000 1.223 93 Q HN 0.536 nan 8.270 nan 0.000 0.432 94 I N 0.532 121.182 120.570 0.133 0.000 2.441 94 I HA 0.641 4.811 4.170 -0.000 0.000 0.295 94 I C 0.419 176.550 176.117 0.022 0.000 0.994 94 I CA -0.588 60.771 61.300 0.097 0.000 1.144 94 I CB 2.164 40.225 38.000 0.102 0.000 1.314 94 I HN 0.581 nan 8.210 nan 0.000 0.445 95 G N 4.347 113.069 108.800 -0.129 0.000 2.680 95 G HA2 0.746 4.706 3.960 -0.000 0.000 0.290 95 G HA3 0.746 4.706 3.960 -0.000 0.000 0.290 95 G C -1.667 173.086 174.900 -0.245 0.000 1.355 95 G CA -0.508 44.425 45.100 -0.278 0.000 0.903 95 G HN 0.329 nan 8.290 nan 0.000 0.474 96 V N 0.240 120.082 119.914 -0.121 0.000 2.735 96 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 96 V C -1.047 175.154 176.094 0.178 0.000 1.061 96 V CA -0.761 61.497 62.300 -0.071 0.000 0.913 96 V CB 1.835 33.535 31.823 -0.206 0.000 1.005 96 V HN 0.592 nan 8.190 nan 0.000 0.428 97 L N 3.630 125.016 121.223 0.272 0.000 2.362 97 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 97 L C -0.251 176.864 176.870 0.407 0.000 0.998 97 L CA -0.114 54.931 54.840 0.341 0.000 0.820 97 L CB 1.903 44.153 42.059 0.319 0.000 1.270 97 L HN 0.688 nan 8.230 nan 0.000 0.415 98 E N 3.277 123.672 120.200 0.326 0.000 2.187 98 E HA 0.415 4.765 4.350 -0.000 0.000 0.268 98 E C -1.378 175.143 176.600 -0.131 0.000 0.896 98 E CA -1.006 55.491 56.400 0.162 0.000 0.766 98 E CB 2.733 32.555 29.700 0.202 0.000 1.142 98 E HN 0.294 nan 8.360 nan 0.000 0.408 99 L N 3.921 124.817 121.223 -0.545 0.000 2.276 99 L HA 0.354 4.693 4.340 -0.000 0.000 0.286 99 L C -1.641 174.799 176.870 -0.717 0.000 1.061 99 L CA -0.103 54.313 54.840 -0.708 0.000 0.807 99 L CB 0.053 41.440 42.059 -1.120 0.000 1.177 99 L HN 0.420 nan 8.230 nan 0.000 0.429 100 Y N 3.963 124.140 120.300 -0.205 0.000 2.485 100 Y HA 0.737 5.287 4.550 -0.000 0.000 0.345 100 Y C -0.106 175.803 175.900 0.015 0.000 0.998 100 Y CA -0.746 57.316 58.100 -0.063 0.000 1.059 100 Y CB 2.168 40.601 38.460 -0.046 0.000 1.234 100 Y HN 0.501 nan 8.280 nan 0.000 0.461 101 V N 1.114 121.187 119.914 0.266 0.000 3.049 101 V HA 0.776 4.896 4.120 -0.000 0.000 0.309 101 V C -1.340 174.782 176.094 0.047 0.000 1.148 101 V CA -0.938 61.439 62.300 0.129 0.000 0.990 101 V CB 2.169 33.992 31.823 -0.000 0.000 1.039 101 V HN 0.832 nan 8.190 nan 0.000 0.430 102 I N 0.639 121.144 120.570 -0.109 0.000 2.918 102 I HA 0.519 4.689 4.170 -0.000 0.000 0.301 102 I C -0.738 175.281 176.117 -0.162 0.000 1.312 102 I CA -0.480 60.665 61.300 -0.259 0.000 1.007 102 I CB 2.491 40.049 38.000 -0.737 0.000 1.281 102 I HN 0.872 nan 8.210 nan 0.000 0.440 103 E N 4.276 124.399 120.200 -0.128 0.000 2.366 103 E HA 0.230 4.580 4.350 -0.000 0.000 0.266 103 E C 0.542 177.086 176.600 -0.093 0.000 1.051 103 E CA 0.116 56.466 56.400 -0.084 0.000 0.884 103 E CB 1.584 31.249 29.700 -0.059 0.000 1.006 103 E HN 0.718 nan 8.360 nan 0.000 0.417 104 A N 3.587 126.370 122.820 -0.061 0.000 1.940 104 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 104 A C 2.044 179.603 177.584 -0.042 0.000 1.176 104 A CA 2.053 54.062 52.037 -0.046 0.000 0.631 104 A CB -0.314 18.670 19.000 -0.026 0.000 0.814 104 A HN 0.566 nan 8.150 nan 0.000 0.446 105 K N 0.101 120.478 120.400 -0.039 0.000 2.034 105 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 105 K C 2.048 178.626 176.600 -0.035 0.000 1.051 105 K CA 1.974 58.242 56.287 -0.031 0.000 0.931 105 K CB -0.597 31.886 32.500 -0.027 0.000 0.715 105 K HN 0.372 nan 8.250 nan 0.000 0.446 106 A N 0.678 123.466 122.820 -0.054 0.000 1.917 106 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 106 A C 2.238 179.790 177.584 -0.054 0.000 1.182 106 A CA 1.882 53.882 52.037 -0.061 0.000 0.633 106 A CB -0.787 18.155 19.000 -0.097 0.000 0.819 106 A HN 0.359 nan 8.150 nan 0.000 0.448 107 L N -1.257 119.926 121.223 -0.067 0.000 2.017 107 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 107 L C 2.604 179.481 176.870 0.012 0.000 1.073 107 L CA 2.020 56.845 54.840 -0.026 0.000 0.745 107 L CB -0.544 41.504 42.059 -0.020 0.000 0.894 107 L HN 0.358 nan 8.230 nan 0.000 0.432 108 K N 0.048 120.449 120.400 0.002 0.000 2.147 108 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 108 K C 1.939 178.546 176.600 0.012 0.000 1.049 108 K CA 1.177 57.468 56.287 0.008 0.000 0.936 108 K CB -0.044 32.452 32.500 -0.007 0.000 0.722 108 K HN 0.125 nan 8.250 nan 0.000 0.446 109 E N 0.055 120.258 120.200 0.005 0.000 2.338 109 E HA -0.063 4.287 4.350 -0.000 0.000 0.197 109 E C -0.398 176.214 176.600 0.019 0.000 1.007 109 E CA 0.173 56.578 56.400 0.008 0.000 0.849 109 E CB 0.164 29.864 29.700 -0.000 0.000 0.774 109 E HN -0.017 nan 8.360 nan 0.000 0.506 110 L N 1.198 122.438 121.223 0.028 0.000 2.506 110 L HA 0.003 4.343 4.340 -0.000 0.000 0.281 110 L C 0.309 177.207 176.870 0.046 0.000 1.228 110 L CA 0.469 55.333 54.840 0.041 0.000 0.850 110 L CB 0.548 42.642 42.059 0.058 0.000 1.110 110 L HN -0.081 nan 8.230 nan 0.000 0.496 111 S N 3.911 119.638 115.700 0.046 0.000 2.593 111 S HA 0.090 4.560 4.470 -0.000 0.000 0.300 111 S C 0.372 175.006 174.600 0.057 0.000 1.267 111 S CA -0.312 57.916 58.200 0.047 0.000 1.065 111 S CB 0.053 63.281 63.200 0.046 0.000 0.807 111 S HN 0.324 nan 8.310 nan 0.000 0.499 112 R N 2.045 122.577 120.500 0.053 0.000 2.674 112 R HA 0.522 4.862 4.340 -0.000 0.000 0.266 112 R C -0.092 176.244 176.300 0.059 0.000 1.016 112 R CA -0.720 55.416 56.100 0.061 0.000 1.062 112 R CB 0.840 31.172 30.300 0.053 0.000 1.142 112 R HN 0.620 nan 8.270 nan 0.000 0.517 113 K N 1.654 122.093 120.400 0.065 0.000 2.803 113 K HA 0.208 4.528 4.320 -0.000 0.000 0.229 113 K C 0.235 176.870 176.600 0.058 0.000 1.084 113 K CA -0.370 55.953 56.287 0.060 0.000 1.063 113 K CB 0.679 33.220 32.500 0.068 0.000 1.254 113 K HN 0.302 nan 8.250 nan 0.000 0.551 114 R N 1.443 121.973 120.500 0.050 0.000 2.316 114 R HA -0.054 4.286 4.340 -0.000 0.000 0.202 114 R C 0.216 176.539 176.300 0.038 0.000 1.029 114 R CA 0.729 56.858 56.100 0.047 0.000 1.018 114 R CB -0.013 30.311 30.300 0.039 0.000 0.888 114 R HN 0.658 nan 8.270 nan 0.000 0.471 115 D N -0.052 120.368 120.400 0.034 0.000 2.349 115 D HA 0.016 4.656 4.640 -0.000 0.000 0.214 115 D C 0.290 176.598 176.300 0.013 0.000 1.063 115 D CA -0.115 53.897 54.000 0.020 0.000 0.847 115 D CB 0.289 41.105 40.800 0.026 0.000 0.933 115 D HN -0.167 nan 8.370 nan 0.000 0.513 116 V N 1.518 121.448 119.914 0.027 0.000 2.498 116 V HA 0.144 4.264 4.120 -0.000 0.000 0.279 116 V C -0.230 175.879 176.094 0.025 0.000 1.048 116 V CA -0.428 61.886 62.300 0.023 0.000 0.967 116 V CB 1.469 33.310 31.823 0.030 0.000 0.988 116 V HN -0.005 nan 8.190 nan 0.000 0.473 117 D N 4.556 124.975 120.400 0.030 0.000 2.381 117 D HA 0.485 5.125 4.640 -0.000 0.000 0.235 117 D C -0.690 175.661 176.300 0.084 0.000 1.068 117 D CA -0.234 53.794 54.000 0.047 0.000 0.832 117 D CB 0.984 41.784 40.800 0.000 0.000 1.101 117 D HN 0.403 nan 8.370 nan 0.000 0.515 118 I N 3.531 124.101 120.570 0.000 0.000 2.362 118 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 118 I C 0.096 176.152 176.117 -0.101 0.000 0.994 118 I CA -0.621 60.589 61.300 -0.149 0.000 1.158 118 I CB 1.456 39.150 38.000 -0.509 0.000 1.315 118 I HN 0.181 nan 8.210 nan 0.000 0.451 119 Q N 4.996 124.787 119.800 -0.016 0.000 2.345 119 Q HA 0.542 4.882 4.340 -0.000 0.000 0.268 119 Q C -1.003 174.991 176.000 -0.010 0.000 1.054 119 Q CA -1.228 54.596 55.803 0.036 0.000 0.835 119 Q CB 3.066 31.890 28.738 0.143 0.000 1.339 119 Q HN 0.417 nan 8.270 nan 0.000 0.447 120 L N 1.804 123.039 121.223 0.021 0.000 2.453 120 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 120 L C -0.454 176.411 176.870 -0.008 0.000 1.182 120 L CA 0.154 55.000 54.840 0.010 0.000 0.858 120 L CB 1.144 43.226 42.059 0.037 0.000 1.120 120 L HN 0.533 nan 8.230 nan 0.000 0.474 121 V N 4.800 124.679 119.914 -0.059 0.000 2.583 121 V HA 0.731 4.851 4.120 -0.000 0.000 0.287 121 V C 0.053 176.106 176.094 -0.069 0.000 1.051 121 V CA 0.673 62.907 62.300 -0.110 0.000 1.010 121 V CB 1.067 32.728 31.823 -0.270 0.000 0.988 121 V HN 1.045 nan 8.190 nan 0.000 0.478 122 S N 3.296 118.963 115.700 -0.055 0.000 2.776 122 S HA 0.415 4.885 4.470 -0.000 0.000 0.292 122 S C 0.847 175.474 174.600 0.045 0.000 1.187 122 S CA 0.080 58.307 58.200 0.045 0.000 0.834 122 S CB 1.061 64.286 63.200 0.042 0.000 1.199 122 S HN 0.830 nan 8.310 nan 0.000 0.514 123 S N 1.258 117.054 115.700 0.160 0.000 2.407 123 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 123 S C 1.474 176.116 174.600 0.069 0.000 1.036 123 S CA 1.633 59.928 58.200 0.158 0.000 1.013 123 S CB -0.811 62.466 63.200 0.128 0.000 0.820 123 S HN 0.669 nan 8.310 nan 0.000 0.476 124 N N 1.622 120.347 118.700 0.042 0.000 2.446 124 N HA 0.008 4.748 4.740 -0.000 0.000 0.179 124 N C 0.587 176.115 175.510 0.031 0.000 1.054 124 N CA 0.784 53.855 53.050 0.034 0.000 0.905 124 N CB -0.030 38.475 38.487 0.030 0.000 0.973 124 N HN 0.644 nan 8.380 nan 0.000 0.448 125 N N -0.442 118.264 118.700 0.010 0.000 2.167 125 N HA 0.036 4.776 4.740 -0.000 0.000 0.234 125 N C 0.984 176.475 175.510 -0.032 0.000 1.312 125 N CA -0.312 52.764 53.050 0.043 0.000 0.861 125 N CB -0.361 38.199 38.487 0.122 0.000 1.217 125 N HN -0.099 nan 8.380 nan 0.000 0.504 126 I N 2.426 122.895 120.570 -0.168 0.000 2.264 126 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 126 I C 1.627 177.636 176.117 -0.180 0.000 1.111 126 I CA 1.477 62.545 61.300 -0.387 0.000 1.382 126 I CB -0.476 36.998 38.000 -0.876 0.000 1.060 126 I HN 0.330 nan 8.210 nan 0.000 0.418 127 N N -0.038 118.649 118.700 -0.021 0.000 2.223 127 N HA -0.213 4.527 4.740 -0.000 0.000 0.185 127 N C 1.300 176.866 175.510 0.093 0.000 1.016 127 N CA 1.744 54.849 53.050 0.092 0.000 0.863 127 N CB -0.924 37.636 38.487 0.121 0.000 0.983 127 N HN 0.393 nan 8.380 nan 0.000 0.429 128 D N 0.375 120.813 120.400 0.064 0.000 2.117 128 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 128 D C 1.743 178.049 176.300 0.009 0.000 0.982 128 D CA 0.737 54.758 54.000 0.034 0.000 0.828 128 D CB -0.623 40.198 40.800 0.035 0.000 0.967 128 D HN 0.338 nan 8.370 nan 0.000 0.464 129 Y N 1.594 121.817 120.300 -0.128 0.000 2.151 129 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 129 Y C 2.213 178.101 175.900 -0.020 0.000 1.166 129 Y CA 1.434 59.459 58.100 -0.125 0.000 1.163 129 Y CB -0.308 38.032 38.460 -0.200 0.000 0.974 129 Y HN -0.105 nan 8.280 nan 0.000 0.511 130 L N -0.918 120.388 121.223 0.137 0.000 2.217 130 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 130 L C 2.353 179.297 176.870 0.123 0.000 1.107 130 L CA 1.269 56.193 54.840 0.141 0.000 0.783 130 L CB -0.653 41.492 42.059 0.143 0.000 0.919 130 L HN 0.322 nan 8.230 nan 0.000 0.442 131 H N -0.197 118.884 119.070 0.018 0.000 2.352 131 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 131 H C 2.015 177.323 175.328 -0.033 0.000 1.097 131 H CA 2.156 58.201 56.048 -0.004 0.000 1.311 131 H CB 0.105 29.848 29.762 -0.031 0.000 1.377 131 H HN 0.036 nan 8.280 nan 0.000 0.504 132 V N -0.298 119.597 119.914 -0.031 0.000 2.407 132 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 132 V C 2.073 178.162 176.094 -0.009 0.000 1.041 132 V CA 1.784 64.034 62.300 -0.083 0.000 1.040 132 V CB -0.912 30.842 31.823 -0.115 0.000 0.671 132 V HN 0.477 nan 8.190 nan 0.000 0.455 133 Y N 1.295 121.492 120.300 -0.172 0.000 2.207 133 Y HA -0.300 4.250 4.550 -0.000 0.000 0.287 133 Y C 2.348 178.281 175.900 0.054 0.000 1.156 133 Y CA 2.250 60.300 58.100 -0.084 0.000 1.182 133 Y CB -0.078 38.257 38.460 -0.210 0.000 0.979 133 Y HN 0.394 nan 8.280 nan 0.000 0.521 134 D N -0.548 119.954 120.400 0.170 0.000 2.123 134 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 134 D C 2.212 178.506 176.300 -0.009 0.000 0.976 134 D CA 1.246 55.317 54.000 0.118 0.000 0.831 134 D CB -0.260 40.581 40.800 0.068 0.000 0.974 134 D HN 0.375 nan 8.370 nan 0.000 0.469 135 A N -0.581 122.147 122.820 -0.153 0.000 1.978 135 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 135 A C 1.961 179.361 177.584 -0.307 0.000 1.170 135 A CA 1.041 52.916 52.037 -0.270 0.000 0.636 135 A CB -1.070 17.689 19.000 -0.402 0.000 0.810 135 A HN 0.358 nan 8.150 nan 0.000 0.448 136 F N -0.428 119.450 119.950 -0.120 0.000 2.206 136 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 136 F C 2.658 178.492 175.800 0.057 0.000 1.090 136 F CA 1.038 58.989 58.000 -0.081 0.000 1.323 136 F CB -0.049 38.842 39.000 -0.182 0.000 1.028 136 F HN 0.276 nan 8.300 nan 0.000 0.492 137 A N -0.388 122.577 122.820 0.243 0.000 1.911 137 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 137 A C 2.095 179.930 177.584 0.418 0.000 1.189 137 A CA 0.607 52.901 52.037 0.427 0.000 0.639 137 A CB -0.512 18.715 19.000 0.378 0.000 0.839 137 A HN 0.222 nan 8.150 nan 0.000 0.449 138 R N -0.016 120.605 120.500 0.203 0.000 2.152 138 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 138 R C -1.084 175.237 176.300 0.035 0.000 1.117 138 R CA 1.308 57.486 56.100 0.130 0.000 0.981 138 R CB -0.956 29.378 30.300 0.055 0.000 0.870 138 R HN 0.346 nan 8.270 nan 0.000 0.451 139 P HA -0.156 nan 4.420 nan 0.000 0.220 139 P C 0.099 177.171 177.300 -0.380 0.000 1.144 139 P CA 1.228 64.161 63.100 -0.279 0.000 0.800 139 P CB 0.026 31.449 31.700 -0.461 0.000 0.772 140 F N -1.045 118.919 119.950 0.024 0.000 2.731 140 F HA 0.391 4.918 4.527 -0.000 0.000 0.304 140 F C 1.410 177.233 175.800 0.039 0.000 1.133 140 F CA 0.477 58.461 58.000 -0.027 0.000 1.380 140 F CB -0.476 38.397 39.000 -0.213 0.000 1.079 140 F HN -0.128 nan 8.300 nan 0.000 0.550 141 G N 0.257 109.163 108.800 0.176 0.000 2.770 141 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.686 141 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.686 141 G C -0.001 175.010 174.900 0.185 0.000 1.180 141 G CA -0.717 44.478 45.100 0.160 0.000 0.767 141 G HN 0.038 nan 8.290 nan 0.000 0.646 142 D N 0.328 120.800 120.400 0.119 0.000 2.144 142 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 142 D C 2.596 178.961 176.300 0.109 0.000 0.984 142 D CA 1.914 55.975 54.000 0.101 0.000 0.834 142 D CB 0.061 40.901 40.800 0.065 0.000 0.955 142 D HN 0.535 nan 8.370 nan 0.000 0.465 143 S N -0.289 115.479 115.700 0.114 0.000 2.355 143 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 143 S C 2.171 176.846 174.600 0.126 0.000 1.031 143 S CA 0.724 58.985 58.200 0.101 0.000 0.993 143 S CB -0.566 62.690 63.200 0.093 0.000 0.859 143 S HN 0.306 nan 8.310 nan 0.000 0.453 144 Y N 2.180 122.517 120.300 0.062 0.000 2.128 144 Y HA -0.075 4.475 4.550 -0.000 0.000 0.284 144 Y C 2.505 178.457 175.900 0.088 0.000 1.154 144 Y CA 1.626 59.759 58.100 0.055 0.000 1.149 144 Y CB -0.982 37.523 38.460 0.076 0.000 0.976 144 Y HN 0.357 nan 8.280 nan 0.000 0.505 145 A N 0.485 123.390 122.820 0.142 0.000 1.968 145 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 145 A C 1.338 178.936 177.584 0.023 0.000 1.169 145 A CA 0.774 52.862 52.037 0.085 0.000 0.638 145 A CB -0.770 18.348 19.000 0.196 0.000 0.812 145 A HN 0.500 nan 8.150 nan 0.000 0.446 149 K N 1.085 121.505 120.400 0.034 0.000 2.009 149 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 149 K C 2.217 178.920 176.600 0.171 0.000 1.049 149 K CA 2.801 59.147 56.287 0.099 0.000 0.929 149 K CB -0.259 32.322 32.500 0.136 0.000 0.714 149 K HN 0.744 nan 8.250 nan 0.000 0.440 150 Q N -1.240 118.639 119.800 0.132 0.000 2.167 150 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 150 Q C 2.043 178.138 176.000 0.158 0.000 0.970 150 Q CA 1.569 57.460 55.803 0.147 0.000 0.855 150 Q CB -0.222 28.564 28.738 0.080 0.000 0.911 150 Q HN 0.490 nan 8.270 nan 0.000 0.438 151 H N 1.013 120.094 119.070 0.019 0.000 2.293 151 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 151 H C 1.789 177.115 175.328 -0.003 0.000 1.082 151 H CA 1.757 57.803 56.048 -0.002 0.000 1.308 151 H CB -0.185 29.556 29.762 -0.034 0.000 1.375 151 H HN 0.122 nan 8.280 nan 0.000 0.495 152 I N -0.436 120.042 120.570 -0.154 0.000 2.151 152 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 152 I C 1.806 177.872 176.117 -0.085 0.000 1.080 152 I CA 1.575 62.728 61.300 -0.245 0.000 1.339 152 I CB -0.465 37.330 38.000 -0.342 0.000 1.039 152 I HN 0.305 nan 8.210 nan 0.000 0.409 153 Y N 0.729 121.040 120.300 0.019 0.000 2.403 153 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 153 Y C 2.633 178.550 175.900 0.027 0.000 1.143 153 Y CA 1.453 59.633 58.100 0.135 0.000 1.257 153 Y CB -0.220 38.290 38.460 0.083 0.000 0.984 153 Y HN 0.237 nan 8.280 nan 0.000 0.550 154 S N -2.110 113.636 115.700 0.076 0.000 2.558 154 S HA 0.008 4.478 4.470 -0.000 0.000 0.217 154 S C 1.133 175.656 174.600 -0.128 0.000 0.975 154 S CA 0.461 58.653 58.200 -0.013 0.000 0.912 154 S CB -0.043 63.166 63.200 0.016 0.000 0.776 154 S HN 0.359 nan 8.310 nan 0.000 0.526 155 S N -0.272 115.308 115.700 -0.200 0.000 3.051 155 S HA 0.152 4.622 4.470 -0.000 0.000 0.250 155 S C 1.010 175.454 174.600 -0.259 0.000 0.906 155 S CA -0.439 57.617 58.200 -0.241 0.000 1.234 155 S CB -1.229 61.845 63.200 -0.210 0.000 1.175 155 S HN 0.556 nan 8.310 nan 0.000 0.635 156 Y N 1.756 121.911 120.300 -0.242 0.000 2.333 156 Y HA 0.240 4.790 4.550 -0.000 0.000 0.290 156 Y C 1.728 177.507 175.900 -0.202 0.000 1.144 156 Y CA 1.195 59.129 58.100 -0.278 0.000 1.228 156 Y CB -0.760 37.473 38.460 -0.379 0.000 0.985 156 Y HN 0.226 nan 8.280 nan 0.000 0.542 157 N N 0.217 118.599 118.700 -0.530 0.000 2.336 157 N HA -0.013 4.727 4.740 -0.000 0.000 0.177 157 N C 1.369 176.765 175.510 -0.190 0.000 1.018 157 N CA 0.763 53.640 53.050 -0.289 0.000 0.878 157 N CB -0.009 38.277 38.487 -0.335 0.000 0.997 157 N HN 0.312 nan 8.380 nan 0.000 0.433 158 L N 1.470 122.565 121.223 -0.212 0.000 2.307 158 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 158 L C 0.761 177.571 176.870 -0.099 0.000 1.099 158 L CA 0.765 55.522 54.840 -0.139 0.000 0.816 158 L CB -0.804 41.172 42.059 -0.139 0.000 0.952 158 L HN 0.179 nan 8.230 nan 0.000 0.455 159 D N -0.970 119.365 120.400 -0.109 0.000 2.414 159 D HA 0.010 4.650 4.640 -0.000 0.000 0.259 159 D C 0.114 176.367 176.300 -0.078 0.000 1.269 159 D CA -0.067 53.887 54.000 -0.077 0.000 1.028 159 D CB 0.260 41.008 40.800 -0.087 0.000 1.093 159 D HN 0.156 nan 8.370 nan 0.000 0.545 160 D N -1.506 118.846 120.400 -0.080 0.000 2.593 160 D HA 0.206 4.846 4.640 -0.000 0.000 0.241 160 D C 0.051 176.265 176.300 -0.144 0.000 1.257 160 D CA -0.440 53.506 54.000 -0.090 0.000 0.828 160 D CB -0.699 40.068 40.800 -0.056 0.000 1.049 160 D HN 0.339 nan 8.370 nan 0.000 0.490 161 I N 1.067 121.535 120.570 -0.169 0.000 2.441 161 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 161 I C 0.563 176.607 176.117 -0.122 0.000 1.049 161 I CA -0.457 60.738 61.300 -0.175 0.000 1.381 161 I CB 0.905 38.791 38.000 -0.191 0.000 1.409 161 I HN -0.164 nan 8.210 nan 0.000 0.523 162 E N 6.533 126.677 120.200 -0.093 0.000 2.283 162 E HA 0.543 4.893 4.350 -0.000 0.000 0.271 162 E C -0.603 175.950 176.600 -0.079 0.000 1.031 162 E CA -0.546 55.812 56.400 -0.069 0.000 0.868 162 E CB 1.427 31.112 29.700 -0.025 0.000 1.094 162 E HN 0.436 nan 8.360 nan 0.000 0.401 163 R N 1.124 121.563 120.500 -0.102 0.000 2.725 163 R HA 0.592 4.932 4.340 -0.000 0.000 0.277 163 R C -0.620 175.651 176.300 -0.048 0.000 0.987 163 R CA -0.714 55.319 56.100 -0.112 0.000 0.901 163 R CB 1.545 31.592 30.300 -0.422 0.000 1.207 163 R HN 0.275 nan 8.270 nan 0.000 0.463 164 L N 1.650 122.887 121.223 0.024 0.000 2.346 164 L HA 0.710 5.050 4.340 -0.000 0.000 0.274 164 L C -0.708 176.159 176.870 -0.005 0.000 1.007 164 L CA -1.199 53.617 54.840 -0.041 0.000 0.818 164 L CB 2.124 44.099 42.059 -0.139 0.000 1.284 164 L HN 0.292 nan 8.230 nan 0.000 0.424 165 V N 1.742 121.603 119.914 -0.087 0.000 2.680 165 V HA 0.888 5.008 4.120 -0.000 0.000 0.309 165 V C -0.709 175.191 176.094 -0.323 0.000 1.052 165 V CA -0.276 61.896 62.300 -0.213 0.000 0.908 165 V CB 1.949 33.636 31.823 -0.227 0.000 1.001 165 V HN 0.859 nan 8.190 nan 0.000 0.431 166 A N 5.581 128.153 122.820 -0.413 0.000 2.331 166 A HA 0.853 5.173 4.320 -0.000 0.000 0.320 166 A C -1.649 175.692 177.584 -0.405 0.000 1.138 166 A CA -0.418 51.432 52.037 -0.310 0.000 0.790 166 A CB 0.909 19.764 19.000 -0.241 0.000 1.206 166 A HN 0.861 nan 8.150 nan 0.000 0.470 167 Y N 1.084 121.294 120.300 -0.151 0.000 2.393 167 Y HA 0.518 5.068 4.550 -0.000 0.000 0.341 167 Y C -0.035 175.765 175.900 -0.168 0.000 0.988 167 Y CA -0.716 57.284 58.100 -0.167 0.000 1.078 167 Y CB 2.321 40.692 38.460 -0.148 0.000 1.203 167 Y HN 0.385 nan 8.280 nan 0.000 0.453 168 V N 3.927 123.819 119.914 -0.037 0.000 2.409 168 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 168 V C 0.258 176.348 176.094 -0.007 0.000 1.020 168 V CA -1.131 61.152 62.300 -0.028 0.000 0.848 168 V CB 1.211 33.029 31.823 -0.010 0.000 0.990 168 V HN 1.003 nan 8.190 nan 0.000 0.430 169 N N 3.638 122.316 118.700 -0.036 0.000 2.738 169 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 169 N C 0.567 176.106 175.510 0.048 0.000 1.047 169 N CA 1.118 54.161 53.050 -0.012 0.000 0.707 169 N CB -0.638 37.899 38.487 0.083 0.000 0.937 169 N HN 1.129 nan 8.380 nan 0.000 0.545 170 H N -3.089 115.984 119.070 0.004 0.000 3.395 170 H HA -0.184 4.372 4.556 -0.000 0.000 0.222 170 H C -0.131 175.253 175.328 0.094 0.000 1.099 170 H CA 1.863 57.878 56.048 -0.055 0.000 1.182 170 H CB -0.696 29.012 29.762 -0.090 0.000 1.188 170 H HN 0.402 nan 8.280 nan 0.000 0.317 171 Q N 0.485 120.398 119.800 0.188 0.000 2.282 171 Q HA 0.376 4.716 4.340 -0.000 0.000 0.260 171 Q C -2.585 173.407 176.000 -0.014 0.000 0.964 171 Q CA -2.151 53.699 55.803 0.078 0.000 0.880 171 Q CB 1.717 30.425 28.738 -0.050 0.000 1.286 171 Q HN 0.115 nan 8.270 nan 0.000 0.445 172 P HA 0.176 nan 4.420 nan 0.000 0.287 172 P C -0.023 177.064 177.300 -0.355 0.000 1.294 172 P CA -0.016 62.813 63.100 -0.451 0.000 0.776 172 P CB 1.096 32.574 31.700 -0.371 0.000 0.889 173 V N 2.542 122.207 119.914 -0.416 0.000 3.408 173 V HA 0.462 4.582 4.120 -0.000 0.000 0.263 173 V C 0.645 176.576 176.094 -0.273 0.000 1.503 173 V CA 0.838 62.884 62.300 -0.423 0.000 1.046 173 V CB 0.743 32.173 31.823 -0.654 0.000 0.851 173 V HN 0.737 nan 8.190 nan 0.000 0.435 174 G N 0.337 108.960 108.800 -0.295 0.000 2.660 174 G HA2 0.699 4.659 3.960 -0.000 0.000 0.290 174 G HA3 0.699 4.659 3.960 -0.000 0.000 0.290 174 G C -1.668 173.015 174.900 -0.361 0.000 1.432 174 G CA -0.198 44.725 45.100 -0.296 0.000 0.807 174 G HN 0.383 nan 8.290 nan 0.000 0.485 175 I N -2.749 117.555 120.570 -0.443 0.000 3.004 175 I HA 0.901 5.071 4.170 -0.000 0.000 0.305 175 I C -1.681 174.201 176.117 -0.392 0.000 1.312 175 I CA -1.359 59.716 61.300 -0.375 0.000 0.992 175 I CB 2.058 39.740 38.000 -0.529 0.000 1.282 175 I HN 0.824 nan 8.210 nan 0.000 0.449 176 V N 1.871 121.716 119.914 -0.115 0.000 3.167 176 V HA 0.520 4.640 4.120 -0.000 0.000 0.293 176 V C -2.024 174.153 176.094 0.138 0.000 1.379 176 V CA -0.206 62.098 62.300 0.006 0.000 1.019 176 V CB 2.534 34.384 31.823 0.045 0.000 1.115 176 V HN 0.933 nan 8.190 nan 0.000 0.442 177 D N 3.980 124.465 120.400 0.142 0.000 2.248 177 D HA 0.674 5.313 4.640 -0.000 0.000 0.246 177 D C -0.798 175.538 176.300 0.061 0.000 1.027 177 D CA 0.124 54.179 54.000 0.093 0.000 0.853 177 D CB 2.439 43.293 40.800 0.090 0.000 1.243 177 D HN 0.486 nan 8.370 nan 0.000 0.462 178 I N 2.203 122.784 120.570 0.018 0.000 2.447 178 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 178 I C -0.363 175.731 176.117 -0.039 0.000 1.023 178 I CA -0.398 60.913 61.300 0.018 0.000 1.083 178 I CB 1.380 39.408 38.000 0.045 0.000 1.245 178 I HN 0.145 nan 8.210 nan 0.000 0.434 182 D N 0.114 120.521 120.400 0.013 0.000 2.149 182 D HA -0.027 4.613 4.640 -0.000 0.000 0.198 182 D C 1.680 177.984 176.300 0.008 0.000 0.990 182 D CA 1.299 55.305 54.000 0.009 0.000 0.839 182 D CB 0.078 40.883 40.800 0.008 0.000 0.948 182 D HN 0.537 nan 8.370 nan 0.000 0.460 183 K N -0.662 119.744 120.400 0.011 0.000 2.262 183 K HA 0.029 4.349 4.320 -0.000 0.000 0.200 183 K C 0.042 176.647 176.600 0.007 0.000 1.049 183 K CA 0.755 57.046 56.287 0.008 0.000 0.979 183 K CB 0.486 32.992 32.500 0.010 0.000 0.773 183 K HN 0.296 nan 8.250 nan 0.000 0.474 184 T N -2.372 112.189 114.554 0.012 0.000 2.885 184 T HA 0.431 4.781 4.350 -0.000 0.000 0.322 184 T C -0.588 174.123 174.700 0.018 0.000 1.387 184 T CA -0.879 61.229 62.100 0.013 0.000 1.041 184 T CB 1.518 70.394 68.868 0.014 0.000 1.287 184 T HN -0.084 nan 8.240 nan 0.000 0.491 185 I N 1.608 122.191 120.570 0.022 0.000 2.336 185 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 185 I C 0.339 176.479 176.117 0.038 0.000 0.991 185 I CA -0.617 60.702 61.300 0.030 0.000 1.227 185 I CB 1.544 39.568 38.000 0.039 0.000 1.366 185 I HN 0.774 nan 8.210 nan 0.000 0.466 186 E N 7.650 127.871 120.200 0.036 0.000 2.191 186 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 186 E C -0.998 175.628 176.600 0.043 0.000 0.972 186 E CA -0.702 55.721 56.400 0.039 0.000 0.804 186 E CB 1.664 31.392 29.700 0.046 0.000 1.110 186 E HN 0.582 nan 8.360 nan 0.000 0.394 187 I N 0.283 120.879 120.570 0.043 0.000 2.822 187 I HA 0.764 4.934 4.170 -0.000 0.000 0.312 187 I C -0.659 175.490 176.117 0.053 0.000 1.011 187 I CA -0.760 60.579 61.300 0.066 0.000 1.105 187 I CB 1.956 40.017 38.000 0.102 0.000 1.291 187 I HN 0.445 nan 8.210 nan 0.000 0.474 188 D N 1.602 122.061 120.400 0.099 0.000 2.720 188 D HA 0.413 5.053 4.640 -0.000 0.000 0.239 188 D C 0.187 176.569 176.300 0.138 0.000 1.218 188 D CA 0.507 54.569 54.000 0.104 0.000 0.748 188 D CB 1.703 42.560 40.800 0.094 0.000 1.387 188 D HN 1.148 nan 8.370 nan 0.000 0.438 189 G N 1.465 110.338 108.800 0.121 0.000 2.258 189 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.274 189 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.274 189 G C 0.278 175.184 174.900 0.010 0.000 1.021 189 G CA 0.482 45.625 45.100 0.071 0.000 0.798 189 G HN 0.520 nan 8.290 nan 0.000 0.507 190 F N 0.895 120.808 119.950 -0.061 0.000 2.572 190 F HA 0.471 4.998 4.527 -0.000 0.000 0.370 190 F C 0.833 176.476 175.800 -0.262 0.000 1.103 190 F CA 0.992 58.946 58.000 -0.077 0.000 1.286 190 F CB 0.651 39.680 39.000 0.048 0.000 1.105 190 F HN 0.396 nan 8.300 nan 0.000 0.583 191 G N 4.406 112.807 108.800 -0.664 0.000 2.732 191 G HA2 0.524 4.484 3.960 -0.000 0.000 0.296 191 G HA3 0.524 4.484 3.960 -0.000 0.000 0.296 191 G C -2.426 172.328 174.900 -0.242 0.000 1.448 191 G CA -0.718 44.078 45.100 -0.507 0.000 0.911 191 G HN 0.662 nan 8.290 nan 0.000 0.528 192 V N 2.558 122.565 119.914 0.155 0.000 2.531 192 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 192 V C -0.029 176.193 176.094 0.214 0.000 1.034 192 V CA -0.952 61.420 62.300 0.120 0.000 0.865 192 V CB 1.584 33.465 31.823 0.096 0.000 0.995 192 V HN 0.736 nan 8.190 nan 0.000 0.424 193 L N 3.689 124.960 121.223 0.079 0.000 2.573 193 L HA -0.000 4.340 4.340 -0.000 0.000 0.290 193 L C 1.990 178.893 176.870 0.054 0.000 1.247 193 L CA 0.855 55.686 54.840 -0.015 0.000 0.876 193 L CB -0.188 41.900 42.059 0.049 0.000 1.123 193 L HN 0.955 nan 8.230 nan 0.000 0.505 194 E N 1.797 121.968 120.200 -0.047 0.000 2.077 194 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 194 E C 1.039 177.636 176.600 -0.005 0.000 0.989 194 E CA 1.632 58.013 56.400 -0.033 0.000 0.800 194 E CB 0.229 29.887 29.700 -0.070 0.000 0.746 194 E HN 0.760 nan 8.360 nan 0.000 0.452 195 E N -0.010 120.201 120.200 0.018 0.000 2.219 195 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 195 E C 1.144 177.564 176.600 -0.299 0.000 0.998 195 E CA 1.334 57.657 56.400 -0.127 0.000 0.818 195 E CB -0.330 29.282 29.700 -0.147 0.000 0.741 195 E HN 0.436 nan 8.360 nan 0.000 0.477 196 F N 0.362 120.290 119.950 -0.036 0.000 2.661 196 F HA 0.226 4.753 4.527 -0.000 0.000 0.306 196 F C 0.667 176.440 175.800 -0.045 0.000 1.094 196 F CA -0.414 57.571 58.000 -0.026 0.000 1.254 196 F CB 0.337 39.323 39.000 -0.023 0.000 1.040 196 F HN -0.176 nan 8.300 nan 0.000 0.562 197 Q N -0.146 119.654 119.800 0.000 0.000 2.368 197 Q HA 0.140 4.480 4.340 -0.000 0.000 0.237 197 Q C 0.114 175.983 176.000 -0.218 0.000 0.987 197 Q CA -0.202 55.473 55.803 -0.213 0.000 0.896 197 Q CB 0.339 28.774 28.738 -0.504 0.000 1.241 197 Q HN 0.283 nan 8.270 nan 0.000 0.485 198 H N -0.555 118.554 119.070 0.066 0.000 2.958 198 H HA -0.171 4.384 4.556 -0.000 0.000 0.274 198 H C -0.270 175.082 175.328 0.040 0.000 1.184 198 H CA 1.450 57.522 56.048 0.039 0.000 1.143 198 H CB -1.624 28.147 29.762 0.016 0.000 1.297 198 H HN 0.771 nan 8.280 nan 0.000 0.356 199 Q N -0.973 118.902 119.800 0.125 0.000 2.106 199 Q HA 0.461 4.801 4.340 -0.000 0.000 0.273 199 Q C 1.129 177.186 176.000 0.096 0.000 0.853 199 Q CA 0.071 55.934 55.803 0.101 0.000 1.118 199 Q CB 1.006 29.791 28.738 0.079 0.000 1.240 199 Q HN 0.353 nan 8.270 nan 0.000 0.445 200 G N 1.054 109.914 108.800 0.101 0.000 2.195 200 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 200 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 200 G C 0.672 175.636 174.900 0.108 0.000 0.984 200 G CA 0.332 45.489 45.100 0.097 0.000 0.633 200 G HN 0.381 nan 8.290 nan 0.000 0.525 201 I N 1.373 122.012 120.570 0.115 0.000 2.202 201 I HA 0.033 4.203 4.170 -0.000 0.000 0.242 201 I C 3.036 179.244 176.117 0.151 0.000 1.091 201 I CA 1.821 63.187 61.300 0.110 0.000 1.368 201 I CB -0.528 37.529 38.000 0.094 0.000 1.058 201 I HN 0.257 nan 8.210 nan 0.000 0.410 202 G N -0.230 108.702 108.800 0.220 0.000 2.469 202 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 202 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 202 G C 1.785 176.876 174.900 0.318 0.000 1.150 202 G CA 1.133 46.495 45.100 0.436 0.000 0.763 202 G HN 0.350 nan 8.290 nan 0.000 0.561 203 S N 0.221 116.035 115.700 0.190 0.000 2.382 203 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 203 S C 2.224 176.917 174.600 0.156 0.000 1.027 203 S CA 1.613 59.904 58.200 0.151 0.000 0.991 203 S CB -0.170 63.096 63.200 0.110 0.000 0.823 203 S HN 0.520 nan 8.310 nan 0.000 0.469 204 E N 1.373 121.661 120.200 0.146 0.000 2.072 204 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 204 E C 1.777 178.480 176.600 0.173 0.000 0.985 204 E CA 1.059 57.542 56.400 0.137 0.000 0.801 204 E CB -0.348 29.416 29.700 0.106 0.000 0.750 204 E HN 0.531 nan 8.360 nan 0.000 0.452 205 I N 0.152 120.827 120.570 0.176 0.000 2.179 205 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 205 I C 2.504 178.792 176.117 0.285 0.000 1.088 205 I CA 1.302 62.711 61.300 0.181 0.000 1.357 205 I CB -0.311 37.776 38.000 0.145 0.000 1.051 205 I HN 0.191 nan 8.210 nan 0.000 0.409 206 Q N 0.914 120.905 119.800 0.319 0.000 2.112 206 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 206 Q C 2.209 178.334 176.000 0.208 0.000 0.987 206 Q CA 2.427 58.394 55.803 0.273 0.000 0.858 206 Q CB -0.369 28.506 28.738 0.230 0.000 0.905 206 Q HN 0.551 nan 8.270 nan 0.000 0.420 207 A N -1.005 121.925 122.820 0.184 0.000 1.933 207 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 207 A C 1.951 179.628 177.584 0.155 0.000 1.175 207 A CA 1.525 53.645 52.037 0.138 0.000 0.628 207 A CB -0.982 18.089 19.000 0.118 0.000 0.814 207 A HN 0.619 nan 8.150 nan 0.000 0.444 208 Y N 0.617 120.961 120.300 0.073 0.000 2.114 208 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 208 Y C 2.431 178.366 175.900 0.058 0.000 1.143 208 Y CA 2.142 60.278 58.100 0.060 0.000 1.135 208 Y CB -0.288 38.210 38.460 0.063 0.000 0.980 208 Y HN 0.079 nan 8.280 nan 0.000 0.499 209 V N 0.211 120.324 119.914 0.331 0.000 2.324 209 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 209 V C 2.570 178.722 176.094 0.096 0.000 1.060 209 V CA 1.970 64.398 62.300 0.212 0.000 1.042 209 V CB -1.719 30.236 31.823 0.220 0.000 0.650 209 V HN 0.674 nan 8.190 nan 0.000 0.450 210 G N -0.021 108.825 108.800 0.077 0.000 2.418 210 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 210 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 210 G C 1.093 175.983 174.900 -0.016 0.000 1.158 210 G CA 0.245 45.359 45.100 0.023 0.000 0.771 210 G HN 0.457 nan 8.290 nan 0.000 0.545 214 N N -1.239 117.448 118.700 -0.022 0.000 3.644 214 N HA -0.310 4.430 4.740 -0.000 0.000 0.220 214 N C 0.538 176.036 175.510 -0.020 0.000 0.167 214 N CA 2.411 55.447 53.050 -0.024 0.000 3.334 214 N CB -0.921 37.552 38.487 -0.023 0.000 1.186 214 N HN 0.440 nan 8.380 nan 0.000 0.301 215 E N 0.101 120.292 120.200 -0.016 0.000 2.676 215 E HA 0.161 4.511 4.350 -0.000 0.000 0.225 215 E C -0.400 176.192 176.600 -0.014 0.000 0.944 215 E CA -0.103 56.287 56.400 -0.015 0.000 1.156 215 E CB 0.744 30.436 29.700 -0.013 0.000 1.117 215 E HN 0.383 nan 8.360 nan 0.000 0.523 216 R N 2.338 122.832 120.500 -0.010 0.000 2.389 216 R HA 0.190 4.530 4.340 -0.000 0.000 0.295 216 R C -2.406 173.888 176.300 -0.010 0.000 1.075 216 R CA -1.617 54.479 56.100 -0.007 0.000 1.005 216 R CB 0.217 30.517 30.300 0.000 0.000 0.987 216 R HN -0.160 nan 8.270 nan 0.000 0.452 217 P HA -0.091 nan 4.420 nan 0.000 0.264 217 P C -0.804 176.494 177.300 -0.002 0.000 1.179 217 P CA 0.194 63.284 63.100 -0.017 0.000 0.763 217 P CB 0.510 32.200 31.700 -0.018 0.000 0.806 218 V N 4.912 124.825 119.914 -0.001 0.000 2.370 218 V HA 0.464 4.584 4.120 -0.000 0.000 0.283 218 V C 0.523 176.678 176.094 0.102 0.000 1.023 218 V CA -0.356 61.972 62.300 0.047 0.000 0.857 218 V CB 0.764 32.619 31.823 0.053 0.000 0.985 218 V HN 0.422 nan 8.190 nan 0.000 0.443 219 I N 4.578 125.201 120.570 0.088 0.000 2.892 219 I HA 0.952 5.122 4.170 -0.000 0.000 0.306 219 I C -1.254 174.869 176.117 0.010 0.000 1.078 219 I CA -1.186 60.152 61.300 0.064 0.000 1.032 219 I CB 2.401 40.401 38.000 -0.001 0.000 1.229 219 I HN 0.581 nan 8.210 nan 0.000 0.435 220 L N 2.727 123.919 121.223 -0.051 0.000 2.710 220 L HA 0.763 5.103 4.340 -0.000 0.000 0.260 220 L C -1.726 175.099 176.870 -0.076 0.000 0.993 220 L CA -0.763 54.014 54.840 -0.105 0.000 0.877 220 L CB 1.489 43.373 42.059 -0.292 0.000 1.461 220 L HN 0.433 nan 8.230 nan 0.000 0.413 221 V N 1.122 121.026 119.914 -0.016 0.000 2.483 221 V HA 0.920 5.040 4.120 -0.000 0.000 0.295 221 V C 0.168 176.326 176.094 0.106 0.000 1.035 221 V CA 0.089 62.425 62.300 0.059 0.000 0.896 221 V CB 1.532 33.442 31.823 0.145 0.000 0.986 221 V HN 1.107 nan 8.190 nan 0.000 0.447 222 A N 4.037 126.977 122.820 0.199 0.000 2.319 222 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 222 A C -0.147 177.582 177.584 0.242 0.000 1.152 222 A CA -0.745 51.430 52.037 0.231 0.000 0.783 222 A CB 0.688 19.878 19.000 0.317 0.000 1.184 222 A HN 0.884 nan 8.150 nan 0.000 0.474 223 D N 1.786 122.305 120.400 0.197 0.000 2.380 223 D HA 0.154 4.793 4.640 -0.000 0.000 0.254 223 D C 1.145 177.561 176.300 0.193 0.000 1.288 223 D CA 0.293 54.420 54.000 0.213 0.000 1.008 223 D CB 0.671 41.582 40.800 0.184 0.000 1.099 223 D HN 0.404 nan 8.370 nan 0.000 0.537 224 G N -0.957 107.954 108.800 0.185 0.000 2.598 224 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 224 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 224 G C 0.577 175.547 174.900 0.117 0.000 1.131 224 G CA 0.446 45.627 45.100 0.136 0.000 0.785 224 G HN 0.560 nan 8.290 nan 0.000 0.539 225 K N 0.913 121.384 120.400 0.119 0.000 2.901 225 K HA 0.401 4.721 4.320 -0.000 0.000 0.199 225 K C -1.167 175.495 176.600 0.105 0.000 1.140 225 K CA -0.757 55.597 56.287 0.111 0.000 1.030 225 K CB 0.801 33.372 32.500 0.118 0.000 1.437 225 K HN -0.098 nan 8.250 nan 0.000 0.552 226 D N 0.943 121.402 120.400 0.098 0.000 2.425 226 D HA 0.167 4.807 4.640 -0.000 0.000 0.240 226 D C 0.163 176.481 176.300 0.030 0.000 1.080 226 D CA -0.367 53.680 54.000 0.079 0.000 0.836 226 D CB 1.794 42.668 40.800 0.123 0.000 1.125 226 D HN 0.255 nan 8.370 nan 0.000 0.525 227 T N 2.413 116.980 114.554 0.023 0.000 2.699 227 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 227 T C 1.468 176.105 174.700 -0.106 0.000 1.036 227 T CA 1.784 63.891 62.100 0.011 0.000 1.147 227 T CB 0.086 69.006 68.868 0.086 0.000 0.862 227 T HN 0.550 nan 8.240 nan 0.000 0.446 228 A N 0.194 122.859 122.820 -0.258 0.000 2.278 228 A HA 0.268 4.588 4.320 -0.000 0.000 0.212 228 A C 1.941 178.945 177.584 -0.967 0.000 1.213 228 A CA 0.497 52.164 52.037 -0.617 0.000 0.840 228 A CB -0.283 18.206 19.000 -0.851 0.000 0.866 228 A HN 0.331 nan 8.150 nan 0.000 0.489 229 K N 1.642 121.744 120.400 -0.496 0.000 2.063 229 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 229 K C 1.040 177.445 176.600 -0.326 0.000 1.048 229 K CA 1.505 57.592 56.287 -0.333 0.000 0.928 229 K CB -0.138 32.324 32.500 -0.064 0.000 0.713 229 K HN 0.786 nan 8.250 nan 0.000 0.442 233 L N 0.538 121.762 121.223 0.002 0.000 2.017 233 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 233 L C 2.407 179.316 176.870 0.065 0.000 1.073 233 L CA 1.642 56.510 54.840 0.046 0.000 0.745 233 L CB -0.445 41.619 42.059 0.008 0.000 0.894 233 L HN 0.161 nan 8.230 nan 0.000 0.432 234 R N 0.008 120.526 120.500 0.030 0.000 2.119 234 R HA -0.247 4.093 4.340 -0.000 0.000 0.246 234 R C 2.173 178.511 176.300 0.062 0.000 1.146 234 R CA 1.836 57.957 56.100 0.035 0.000 0.962 234 R CB -0.319 29.993 30.300 0.019 0.000 0.863 234 R HN 0.521 nan 8.270 nan 0.000 0.442 235 Q N -1.530 118.332 119.800 0.104 0.000 2.451 235 Q HA 0.063 4.403 4.340 -0.000 0.000 0.206 235 Q C 0.855 176.903 176.000 0.079 0.000 0.947 235 Q CA 0.678 56.551 55.803 0.117 0.000 0.937 235 Q CB 0.897 29.745 28.738 0.184 0.000 1.025 235 Q HN 0.610 nan 8.270 nan 0.000 0.511 236 G N -0.716 108.144 108.800 0.100 0.000 2.183 236 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.168 236 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.168 236 G C -0.521 174.393 174.900 0.024 0.000 1.008 236 G CA -0.781 44.337 45.100 0.030 0.000 0.677 236 G HN 0.227 nan 8.290 nan 0.000 0.498 237 Y N 0.489 120.816 120.300 0.045 0.000 2.425 237 Y HA 0.411 4.961 4.550 -0.000 0.000 0.331 237 Y C 0.995 177.002 175.900 0.179 0.000 1.157 237 Y CA 0.001 58.145 58.100 0.074 0.000 1.372 237 Y CB 1.332 39.791 38.460 -0.002 0.000 1.253 237 Y HN 0.038 nan 8.280 nan 0.000 0.536 238 V N 5.630 125.742 119.914 0.329 0.000 2.383 238 V HA 0.037 4.157 4.120 -0.000 0.000 0.275 238 V C -0.459 175.846 176.094 0.353 0.000 1.036 238 V CA -1.111 61.359 62.300 0.283 0.000 0.889 238 V CB 0.277 32.178 31.823 0.131 0.000 0.985 238 V HN 0.598 nan 8.190 nan 0.000 0.459 239 Y N 4.256 124.698 120.300 0.237 0.000 2.620 239 Y HA 0.139 4.689 4.550 -0.000 0.000 0.330 239 Y C 0.909 176.749 175.900 -0.100 0.000 1.186 239 Y CA 0.566 58.624 58.100 -0.071 0.000 1.467 239 Y CB 0.554 39.014 38.460 0.001 0.000 1.262 239 Y HN 0.732 nan 8.280 nan 0.000 0.550 240 Q N 4.229 123.534 119.800 -0.825 0.000 2.089 240 Q HA 0.421 4.761 4.340 -0.000 0.000 0.248 240 Q C -0.522 175.056 176.000 -0.702 0.000 0.828 240 Q CA 0.306 55.753 55.803 -0.593 0.000 1.102 240 Q CB 0.367 28.896 28.738 -0.349 0.000 1.221 240 Q HN 1.082 nan 8.270 nan 0.000 0.455 241 G N 0.236 108.390 108.800 -1.075 0.000 2.357 241 G HA2 0.147 4.107 3.960 -0.000 0.000 0.643 241 G HA3 0.147 4.107 3.960 -0.000 0.000 0.643 241 G C -1.251 173.608 174.900 -0.068 0.000 1.358 241 G CA -0.497 44.370 45.100 -0.388 0.000 0.986 241 G HN 0.293 nan 8.290 nan 0.000 0.620 242 F N -1.426 118.648 119.950 0.206 0.000 2.629 242 F HA 0.949 5.476 4.527 -0.000 0.000 0.316 242 F C -0.531 175.375 175.800 0.176 0.000 1.081 242 F CA -1.374 56.793 58.000 0.277 0.000 0.954 242 F CB 2.162 41.231 39.000 0.115 0.000 1.337 242 F HN 0.548 nan 8.300 nan 0.000 0.474 243 K N 1.528 122.017 120.400 0.148 0.000 2.553 243 K HA 0.335 4.655 4.320 -0.000 0.000 0.250 243 K C -1.991 174.704 176.600 0.159 0.000 0.953 243 K CA -0.741 55.502 56.287 -0.073 0.000 0.800 243 K CB 2.147 34.313 32.500 -0.556 0.000 1.243 243 K HN 0.675 nan 8.250 nan 0.000 0.435 244 Y N 3.379 123.861 120.300 0.303 0.000 2.411 244 Y HA 0.092 4.642 4.550 -0.000 0.000 0.333 244 Y C 0.841 176.973 175.900 0.388 0.000 1.186 244 Y CA 0.479 58.754 58.100 0.291 0.000 1.381 244 Y CB 0.618 39.211 38.460 0.222 0.000 1.273 244 Y HN 0.485 nan 8.280 nan 0.000 0.546 245 H N 2.927 122.242 119.070 0.407 0.000 3.012 245 H HA 0.666 5.222 4.556 -0.000 0.000 0.367 245 H C -1.479 174.043 175.328 0.325 0.000 1.211 245 H CA -1.247 54.986 56.048 0.309 0.000 1.139 245 H CB 1.661 31.524 29.762 0.168 0.000 1.838 245 H HN 0.710 nan 8.280 nan 0.000 0.550 246 I N 0.547 121.370 120.570 0.422 0.000 2.608 246 I HA 0.646 4.816 4.170 -0.000 0.000 0.295 246 I C -1.811 174.660 176.117 0.591 0.000 1.049 246 I CA -1.245 60.311 61.300 0.427 0.000 1.063 246 I CB 2.452 40.638 38.000 0.310 0.000 1.248 246 I HN 0.399 nan 8.210 nan 0.000 0.424 247 L N 4.793 126.370 121.223 0.590 0.000 2.408 247 L HA 0.611 4.951 4.340 -0.000 0.000 0.268 247 L C -1.246 175.736 176.870 0.186 0.000 0.986 247 L CA -0.280 54.796 54.840 0.393 0.000 0.820 247 L CB 1.867 44.043 42.059 0.195 0.000 1.303 247 L HN 0.811 nan 8.230 nan 0.000 0.411 248 K N 3.776 124.096 120.400 -0.133 0.000 2.507 248 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 248 K C -1.086 175.370 176.600 -0.240 0.000 0.943 248 K CA -0.443 55.569 56.287 -0.457 0.000 0.808 248 K CB 1.306 33.086 32.500 -1.200 0.000 1.142 248 K HN 0.760 nan 8.250 nan 0.000 0.426 249 E N 1.985 122.093 120.200 -0.154 0.000 2.283 249 E HA 0.092 4.442 4.350 -0.000 0.000 0.271 249 E C -0.405 176.190 176.600 -0.008 0.000 1.031 249 E CA -0.706 55.662 56.400 -0.053 0.000 0.868 249 E CB 0.841 30.552 29.700 0.018 0.000 1.094 249 E HN 0.654 nan 8.360 nan 0.000 0.401 250 N N 1.372 120.112 118.700 0.067 0.000 2.727 250 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 250 N C -0.397 175.121 175.510 0.014 0.000 1.040 250 N CA 0.398 53.475 53.050 0.046 0.000 0.712 250 N CB -1.447 37.050 38.487 0.017 0.000 0.912 250 N HN 0.580 nan 8.380 nan 0.000 0.545 251 I N 0.000 120.595 120.570 0.041 0.000 2.984 251 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 251 I CA 0.000 61.300 61.300 0.000 0.000 1.566 251 I CB 0.000 38.004 38.000 0.007 0.000 1.214 251 I HN 0.000 nan 8.210 nan 0.000 0.494