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 1wb1_1_C DATA FIRST_RESID -4 DATA SEQUENCE EGRPHMDFKN INLGIFGHID HGKTTLSKVL TEIASTSAHD KLPESQKRGI DATA SEQUENCE TIDIGFSAFK LENYRITLVD APGHADLIRA VVSAADIIDL ALIVVDAKEG DATA SEQUENCE PKTQTGEHML ILDHFNIPII VVITKSDNAG TEEIKRTEMI MKSILQSTHN DATA SEQUENCE LKNSSIIPIS AKTGFGVDEL KNLIITTLNN AEIIRNTESY FKMPLDHAFP DATA SEQUENCE IKGAGTVVTG TINKGIVKVG DELKVLPINM STKVRSIQYF KESVMEAKAG DATA SEQUENCE DRVGMAIQGV DAKQIYRGXI LTSKDTKLQT VDKIVAKIKI SDIFKYNLTP DATA SEQUENCE KMKVHLNVGM LIVPAVAVPF KKVTFGKTEE NIILNEVISG NEXYXAFELE DATA SEQUENCE EKVLAEVGDR VLITRLDLPP TTLRIXGHGL IEEFKPIKDL NIKKEVLREG DATA SEQUENCE KVKIDKGRTV IDGLAQSKVA AEKLIGEEIS IEGKDIVGKI KGTFGTKGLL DATA SEQUENCE TAEFSGNVEN RDKVILNRLR RWG 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 -4 E HA 0.000 nan 4.350 nan 0.000 0.291 -4 E C 0.000 176.596 176.600 -0.007 0.000 1.382 -4 E CA 0.000 56.405 56.400 0.009 0.000 0.976 -4 E CB 0.000 29.713 29.700 0.023 0.000 0.812 -3 G N 1.809 110.601 108.800 -0.013 0.000 2.402 -3 G HA2 -0.071 3.889 3.960 0.000 0.000 0.666 -3 G HA3 -0.071 3.889 3.960 0.000 0.000 0.666 -3 G C -0.724 174.157 174.900 -0.031 0.000 1.402 -3 G CA -1.036 44.039 45.100 -0.041 0.000 0.920 -3 G HN 0.098 nan 8.290 nan 0.000 0.651 -2 R N 1.111 121.586 120.500 -0.040 0.000 2.774 -2 R HA 0.488 4.828 4.340 0.000 0.000 0.269 -2 R C -1.888 174.411 176.300 -0.002 0.000 1.068 -2 R CA -0.693 55.396 56.100 -0.018 0.000 1.180 -2 R CB -0.218 30.068 30.300 -0.024 0.000 1.077 -2 R HN 0.490 nan 8.270 nan 0.000 0.513 -1 P HA -0.060 nan 4.420 nan 0.000 0.262 -1 P C -0.699 176.680 177.300 0.132 0.000 1.182 -1 P CA 0.367 63.545 63.100 0.131 0.000 0.761 -1 P CB 0.360 32.103 31.700 0.072 0.000 0.795 0 H N 1.737 120.804 119.070 -0.006 0.000 2.815 0 H HA 0.046 4.602 4.556 0.000 0.000 0.389 0 H C 1.414 176.731 175.328 -0.018 0.000 1.585 0 H CA 0.270 56.316 56.048 -0.002 0.000 1.472 0 H CB -0.004 29.768 29.762 0.016 0.000 1.519 0 H HN 0.422 nan 8.280 nan 0.000 0.603 1 M N 1.578 121.247 119.600 0.115 0.000 2.652 1 M HA -0.019 4.461 4.480 0.000 0.000 0.226 1 M C -0.433 175.859 176.300 -0.013 0.000 1.244 1 M CA -0.211 55.087 55.300 -0.003 0.000 0.986 1 M CB -0.435 32.128 32.600 -0.061 0.000 1.666 1 M HN 0.604 nan 8.290 nan 0.000 0.460 2 D N 0.990 121.436 120.400 0.078 0.000 5.010 2 D HA -0.247 4.393 4.640 0.000 0.000 0.147 2 D C -0.233 176.095 176.300 0.047 0.000 1.020 2 D CA 0.884 54.932 54.000 0.081 0.000 0.651 2 D CB 0.176 40.992 40.800 0.027 0.000 1.217 2 D HN 0.058 nan 8.370 nan 0.000 0.663 3 F N 1.810 121.730 119.950 -0.049 0.000 2.075 3 F HA 0.336 4.863 4.527 0.000 0.000 0.252 3 F C 1.382 177.133 175.800 -0.082 0.000 1.007 3 F CA 0.015 57.967 58.000 -0.081 0.000 1.170 3 F CB 0.192 39.151 39.000 -0.067 0.000 1.844 3 F HN 0.312 nan 8.300 nan 0.000 0.548 4 K N 0.207 120.703 120.400 0.160 0.000 2.601 4 K HA 0.264 4.584 4.320 0.000 0.000 0.249 4 K C -1.676 175.054 176.600 0.217 0.000 0.966 4 K CA -0.265 56.076 56.287 0.090 0.000 0.827 4 K CB 0.574 33.017 32.500 -0.094 0.000 1.178 4 K HN 0.469 nan 8.250 nan 0.000 0.437 5 N N 6.450 125.272 118.700 0.204 0.000 2.663 5 N HA 0.146 4.886 4.740 0.000 0.000 0.250 5 N C -0.155 175.478 175.510 0.204 0.000 1.129 5 N CA -0.415 52.782 53.050 0.245 0.000 0.995 5 N CB 0.398 39.019 38.487 0.224 0.000 1.324 5 N HN 0.331 nan 8.380 nan 0.000 0.512 6 I N 1.370 122.068 120.570 0.214 0.000 3.514 6 I HA 0.376 4.546 4.170 0.000 0.000 0.300 6 I C 0.248 176.427 176.117 0.104 0.000 1.194 6 I CA -0.997 60.382 61.300 0.132 0.000 0.968 6 I CB 0.534 38.587 38.000 0.089 0.000 1.418 6 I HN 0.467 nan 8.210 nan 0.000 0.614 7 N N 1.109 119.840 118.700 0.050 0.000 4.101 7 N HA 0.267 5.007 4.740 0.000 0.000 0.182 7 N C -1.009 174.500 175.510 -0.002 0.000 1.306 7 N CA -0.653 52.418 53.050 0.034 0.000 0.883 7 N CB -0.417 38.082 38.487 0.019 0.000 1.686 7 N HN 0.657 nan 8.380 nan 0.000 0.801 8 L N -0.810 120.413 121.223 -0.000 0.000 2.448 8 L HA 1.061 5.401 4.340 0.000 0.000 0.258 8 L C 0.102 176.930 176.870 -0.070 0.000 1.104 8 L CA -0.844 53.960 54.840 -0.061 0.000 0.800 8 L CB 1.267 43.290 42.059 -0.060 0.000 1.241 8 L HN 0.480 nan 8.230 nan 0.000 0.472 9 G N 0.646 109.333 108.800 -0.188 0.000 2.519 9 G HA2 0.645 4.605 3.960 0.000 0.000 0.307 9 G HA3 0.645 4.605 3.960 0.000 0.000 0.307 9 G C -1.068 173.683 174.900 -0.248 0.000 1.266 9 G CA -0.794 44.209 45.100 -0.162 0.000 0.970 9 G HN 0.621 nan 8.290 nan 0.000 0.481 10 I N 2.432 123.023 120.570 0.034 0.000 2.361 10 I HA 0.295 4.466 4.170 0.000 0.000 0.282 10 I C -0.213 176.134 176.117 0.382 0.000 1.075 10 I CA -0.258 61.087 61.300 0.074 0.000 1.205 10 I CB 0.104 38.131 38.000 0.045 0.000 1.406 10 I HN 0.267 nan 8.210 nan 0.000 0.481 11 F N 3.165 123.144 119.950 0.050 0.000 2.364 11 F HA 0.814 5.341 4.527 0.000 0.000 0.316 11 F C 1.131 177.038 175.800 0.178 0.000 1.133 11 F CA -0.833 57.270 58.000 0.171 0.000 1.051 11 F CB 1.646 40.764 39.000 0.197 0.000 1.342 11 F HN 0.439 nan 8.300 nan 0.000 0.507 12 G N -0.087 108.993 108.800 0.468 0.000 2.317 12 G HA2 0.088 4.048 3.960 0.000 0.000 0.445 12 G HA3 0.088 4.048 3.960 0.000 0.000 0.445 12 G C -2.240 172.666 174.900 0.010 0.000 1.486 12 G CA -1.203 43.983 45.100 0.144 0.000 0.991 12 G HN 0.928 nan 8.290 nan 0.000 0.660 13 H N 0.528 119.565 119.070 -0.054 0.000 2.732 13 H HA 0.562 5.118 4.556 0.000 0.000 0.351 13 H C 1.022 176.430 175.328 0.134 0.000 1.090 13 H CA -0.317 55.736 56.048 0.008 0.000 1.431 13 H CB 0.695 30.515 29.762 0.096 0.000 1.447 13 H HN 0.642 nan 8.280 nan 0.000 0.582 14 I N 4.151 124.420 120.570 -0.502 0.000 3.017 14 I HA -0.218 3.952 4.170 0.000 0.000 0.310 14 I C 0.597 176.243 176.117 -0.785 0.000 1.220 14 I CA 1.602 62.599 61.300 -0.504 0.000 1.450 14 I CB -0.190 37.652 38.000 -0.263 0.000 1.317 14 I HN 1.039 nan 8.210 nan 0.000 0.570 15 D N 2.064 122.202 120.400 -0.436 0.000 2.553 15 D HA -0.217 4.423 4.640 0.000 0.000 0.178 15 D C 0.716 176.755 176.300 -0.435 0.000 0.951 15 D CA 1.196 54.934 54.000 -0.437 0.000 1.015 15 D CB -0.816 39.689 40.800 -0.491 0.000 1.069 15 D HN 0.731 nan 8.370 nan 0.000 0.463 16 H N -0.490 118.496 119.070 -0.140 0.000 2.533 16 H HA 0.443 4.999 4.556 0.000 0.000 0.271 16 H C 1.920 177.225 175.328 -0.039 0.000 1.000 16 H CA 1.382 57.390 56.048 -0.066 0.000 1.149 16 H CB 0.524 30.261 29.762 -0.042 0.000 1.375 16 H HN 0.426 nan 8.280 nan 0.000 0.582 17 G N 1.075 109.881 108.800 0.010 0.000 2.168 17 G HA2 -0.284 3.677 3.960 0.000 0.000 0.197 17 G HA3 -0.284 3.677 3.960 0.000 0.000 0.197 17 G C 1.244 176.148 174.900 0.008 0.000 0.997 17 G CA 0.359 45.465 45.100 0.009 0.000 0.658 17 G HN 0.358 nan 8.290 nan 0.000 0.513 18 K N -0.063 120.348 120.400 0.017 0.000 1.988 18 K HA -0.161 4.159 4.320 0.000 0.000 0.221 18 K C 2.567 179.168 176.600 0.003 0.000 1.053 18 K CA 2.552 58.855 56.287 0.026 0.000 0.959 18 K CB -0.381 32.146 32.500 0.045 0.000 0.728 18 K HN 0.302 nan 8.250 nan 0.000 0.447 19 T N 0.066 114.616 114.554 -0.006 0.000 2.788 19 T HA -0.114 4.236 4.350 0.000 0.000 0.268 19 T C 1.773 176.458 174.700 -0.026 0.000 1.044 19 T CA 1.755 63.846 62.100 -0.014 0.000 1.139 19 T CB -0.327 68.532 68.868 -0.014 0.000 0.867 19 T HN 0.373 nan 8.240 nan 0.000 0.454 20 T N 2.226 116.766 114.554 -0.024 0.000 2.746 20 T HA 0.022 4.372 4.350 0.000 0.000 0.267 20 T C 1.828 176.505 174.700 -0.039 0.000 1.039 20 T CA 0.820 62.905 62.100 -0.024 0.000 1.142 20 T CB -0.388 68.471 68.868 -0.015 0.000 0.866 20 T HN 0.328 nan 8.240 nan 0.000 0.444 21 L N 0.519 121.716 121.223 -0.043 0.000 2.456 21 L HA 0.006 4.346 4.340 0.000 0.000 0.224 21 L C 2.079 178.877 176.870 -0.119 0.000 1.148 21 L CA 0.797 55.594 54.840 -0.073 0.000 0.825 21 L CB -0.161 41.863 42.059 -0.057 0.000 0.937 21 L HN 0.130 nan 8.230 nan 0.000 0.450 22 S N -0.078 115.563 115.700 -0.098 0.000 2.356 22 S HA -0.059 4.411 4.470 0.000 0.000 0.219 22 S C 1.780 176.296 174.600 -0.139 0.000 1.036 22 S CA 0.799 58.921 58.200 -0.130 0.000 0.965 22 S CB 0.002 63.156 63.200 -0.077 0.000 0.864 22 S HN 0.405 nan 8.310 nan 0.000 0.471 23 K N 0.908 121.257 120.400 -0.086 0.000 2.113 23 K HA -0.075 4.246 4.320 0.000 0.000 0.208 23 K C 1.951 178.504 176.600 -0.080 0.000 1.047 23 K CA 1.122 57.370 56.287 -0.064 0.000 0.928 23 K CB -0.429 32.052 32.500 -0.032 0.000 0.716 23 K HN 0.113 nan 8.250 nan 0.000 0.446 24 V N 1.285 121.138 119.914 -0.101 0.000 2.427 24 V HA -0.209 3.911 4.120 0.000 0.000 0.248 24 V C 2.072 177.990 176.094 -0.294 0.000 1.051 24 V CA 1.277 63.500 62.300 -0.127 0.000 1.048 24 V CB -0.196 31.556 31.823 -0.118 0.000 0.666 24 V HN 0.266 nan 8.190 nan 0.000 0.456 25 L N -0.668 120.350 121.223 -0.342 0.000 2.034 25 L HA -0.025 4.315 4.340 0.000 0.000 0.203 25 L C 2.376 178.944 176.870 -0.504 0.000 1.074 25 L CA 2.322 56.834 54.840 -0.547 0.000 0.748 25 L CB -1.485 40.153 42.059 -0.702 0.000 0.905 25 L HN 0.390 nan 8.230 nan 0.000 0.439 26 T N -0.321 114.017 114.554 -0.360 0.000 2.645 26 T HA -0.160 4.190 4.350 0.000 0.000 0.233 26 T C 1.534 176.223 174.700 -0.018 0.000 1.158 26 T CA 0.898 62.907 62.100 -0.152 0.000 1.610 26 T CB -0.500 68.316 68.868 -0.087 0.000 1.059 26 T HN 0.268 nan 8.240 nan 0.000 0.395 27 E N 0.739 120.937 120.200 -0.004 0.000 2.324 27 E HA -0.153 4.197 4.350 0.000 0.000 0.205 27 E C 1.300 177.935 176.600 0.058 0.000 1.031 27 E CA 0.825 57.242 56.400 0.030 0.000 0.836 27 E CB -0.220 29.489 29.700 0.015 0.000 0.742 27 E HN 0.378 nan 8.360 nan 0.000 0.491 28 I N -0.560 120.050 120.570 0.066 0.000 3.941 28 I HA 0.132 4.302 4.170 0.000 0.000 0.335 28 I C 1.268 177.533 176.117 0.247 0.000 1.402 28 I CA 0.039 61.437 61.300 0.162 0.000 1.112 28 I CB -0.247 37.891 38.000 0.230 0.000 1.043 28 I HN -0.088 nan 8.210 nan 0.000 0.395 29 A N 0.890 123.807 122.820 0.160 0.000 2.276 29 A HA 0.091 4.411 4.320 0.000 0.000 0.212 29 A C 1.865 179.572 177.584 0.205 0.000 1.230 29 A CA 1.007 53.179 52.037 0.226 0.000 0.844 29 A CB -0.340 18.831 19.000 0.286 0.000 0.860 29 A HN 0.448 nan 8.150 nan 0.000 0.486 30 S N -2.230 113.566 115.700 0.161 0.000 2.575 30 S HA 0.128 4.598 4.470 0.000 0.000 0.230 30 S C 0.700 175.351 174.600 0.085 0.000 1.062 30 S CA 0.276 58.543 58.200 0.112 0.000 0.913 30 S CB -0.036 63.217 63.200 0.088 0.000 0.837 30 S HN 0.250 nan 8.310 nan 0.000 0.487 31 T N 1.598 116.206 114.554 0.090 0.000 2.929 31 T HA 0.514 4.864 4.350 0.000 0.000 0.284 31 T C 0.828 175.476 174.700 -0.086 0.000 1.014 31 T CA -0.418 61.693 62.100 0.018 0.000 1.051 31 T CB 1.778 70.656 68.868 0.016 0.000 1.028 31 T HN 0.133 nan 8.240 nan 0.000 0.485 32 S N 0.686 116.306 115.700 -0.134 0.000 2.406 32 S HA 0.221 4.691 4.470 0.000 0.000 0.224 32 S C 1.048 175.408 174.600 -0.401 0.000 1.030 32 S CA 0.214 58.283 58.200 -0.218 0.000 0.958 32 S CB -0.176 62.965 63.200 -0.098 0.000 0.811 32 S HN 0.837 nan 8.310 nan 0.000 0.489 33 A N 1.802 124.467 122.820 -0.259 0.000 2.478 33 A HA 0.409 4.729 4.320 0.000 0.000 0.327 33 A C -0.009 177.479 177.584 -0.161 0.000 1.431 33 A CA -0.495 51.424 52.037 -0.197 0.000 1.014 33 A CB -0.217 18.737 19.000 -0.076 0.000 1.143 33 A HN 0.564 nan 8.150 nan 0.000 0.532 34 H N 1.571 120.652 119.070 0.019 0.000 2.571 34 H HA 0.024 4.580 4.556 0.000 0.000 0.283 34 H C -0.864 174.468 175.328 0.007 0.000 1.075 34 H CA 1.127 57.181 56.048 0.010 0.000 1.191 34 H CB -0.427 29.336 29.762 0.002 0.000 1.309 34 H HN 0.809 nan 8.280 nan 0.000 0.628 35 D N -1.234 119.217 120.400 0.085 0.000 2.878 35 D HA 0.150 4.790 4.640 0.000 0.000 0.211 35 D C 0.306 176.626 176.300 0.034 0.000 1.271 35 D CA -0.881 53.155 54.000 0.060 0.000 0.845 35 D CB 1.371 42.211 40.800 0.066 0.000 1.679 35 D HN -0.292 nan 8.370 nan 0.000 0.536 36 K N 0.155 120.571 120.400 0.027 0.000 3.495 36 K HA -0.203 4.117 4.320 0.000 0.000 0.315 36 K C 0.923 177.531 176.600 0.013 0.000 1.301 36 K CA 0.633 56.930 56.287 0.017 0.000 0.985 36 K CB -2.050 30.460 32.500 0.016 0.000 1.244 36 K HN 0.494 nan 8.250 nan 0.000 0.433 37 L N 0.975 122.206 121.223 0.012 0.000 1.943 37 L HA -0.060 4.280 4.340 0.000 0.000 0.215 37 L C -0.853 176.022 176.870 0.008 0.000 1.074 37 L CA 2.211 57.055 54.840 0.007 0.000 0.759 37 L CB -1.514 40.547 42.059 0.004 0.000 0.888 37 L HN 0.220 nan 8.230 nan 0.000 0.433 38 P HA 0.129 nan 4.420 nan 0.000 0.298 38 P C 0.104 177.408 177.300 0.008 0.000 1.365 38 P CA -0.284 62.821 63.100 0.008 0.000 0.835 38 P CB 1.632 33.338 31.700 0.010 0.000 0.948 39 E N 2.685 122.888 120.200 0.005 0.000 1.999 39 E HA -0.154 4.196 4.350 0.000 0.000 0.194 39 E C 1.714 178.315 176.600 0.002 0.000 0.995 39 E CA 1.247 57.649 56.400 0.004 0.000 0.825 39 E CB -0.258 29.443 29.700 0.002 0.000 0.777 39 E HN 0.348 nan 8.360 nan 0.000 0.459 40 S N 0.366 116.066 115.700 0.001 0.000 2.398 40 S HA -0.341 4.129 4.470 0.000 0.000 0.220 40 S C 2.222 176.821 174.600 -0.000 0.000 1.038 40 S CA 2.518 60.718 58.200 -0.001 0.000 1.080 40 S CB -0.716 62.483 63.200 -0.001 0.000 1.039 40 S HN 0.532 nan 8.310 nan 0.000 0.419 41 Q N 0.968 120.769 119.800 0.001 0.000 2.103 41 Q HA -0.278 4.063 4.340 0.000 0.000 0.213 41 Q C 1.861 177.862 176.000 0.002 0.000 1.008 41 Q CA 2.248 58.052 55.803 0.001 0.000 0.879 41 Q CB -0.755 27.986 28.738 0.004 0.000 0.946 41 Q HN 0.504 nan 8.270 nan 0.000 0.413 42 K N -0.254 120.149 120.400 0.005 0.000 2.385 42 K HA -0.137 4.183 4.320 0.000 0.000 0.202 42 K C 0.411 177.011 176.600 0.001 0.000 1.044 42 K CA 0.923 57.213 56.287 0.005 0.000 0.933 42 K CB -0.100 32.405 32.500 0.007 0.000 0.744 42 K HN 0.141 nan 8.250 nan 0.000 0.479 43 R N 1.070 121.569 120.500 -0.002 0.000 3.436 43 R HA 0.140 4.480 4.340 0.000 0.000 0.247 43 R C 0.434 176.729 176.300 -0.007 0.000 1.434 43 R CA -0.153 55.943 56.100 -0.006 0.000 1.543 43 R CB 0.089 30.384 30.300 -0.007 0.000 1.289 43 R HN 0.187 nan 8.270 nan 0.000 0.664 44 G N 0.192 108.988 108.800 -0.007 0.000 2.418 44 G HA2 0.068 4.028 3.960 0.000 0.000 0.276 44 G HA3 0.068 4.028 3.960 0.000 0.000 0.276 44 G C 0.946 175.837 174.900 -0.015 0.000 1.442 44 G CA -0.124 44.971 45.100 -0.009 0.000 1.066 44 G HN 0.466 nan 8.290 nan 0.000 0.553 45 I N -1.560 118.998 120.570 -0.019 0.000 4.774 45 I HA 0.063 4.233 4.170 0.000 0.000 0.330 45 I C 0.531 176.627 176.117 -0.035 0.000 1.287 45 I CA 0.051 61.335 61.300 -0.026 0.000 1.311 45 I CB 0.381 38.365 38.000 -0.028 0.000 1.315 45 I HN 0.241 nan 8.210 nan 0.000 0.459 46 T N 5.863 120.397 114.554 -0.035 0.000 2.656 46 T HA -0.035 4.315 4.350 0.000 0.000 0.258 46 T C 0.637 175.306 174.700 -0.053 0.000 1.020 46 T CA 0.329 62.401 62.100 -0.046 0.000 1.191 46 T CB -0.567 68.277 68.868 -0.039 0.000 1.004 46 T HN 0.281 nan 8.240 nan 0.000 0.498 47 I N 0.859 121.386 120.570 -0.073 0.000 3.205 47 I HA 0.206 4.376 4.170 0.000 0.000 0.287 47 I C 0.318 176.392 176.117 -0.072 0.000 1.266 47 I CA -0.435 60.816 61.300 -0.081 0.000 1.378 47 I CB 0.447 38.377 38.000 -0.117 0.000 1.347 47 I HN 0.523 nan 8.210 nan 0.000 0.603 48 D N 5.004 125.366 120.400 -0.063 0.000 2.542 48 D HA 0.309 4.949 4.640 0.000 0.000 0.252 48 D C 0.038 176.306 176.300 -0.053 0.000 1.222 48 D CA -0.633 53.347 54.000 -0.033 0.000 0.895 48 D CB 1.247 42.045 40.800 -0.003 0.000 1.207 48 D HN 0.464 nan 8.370 nan 0.000 0.558 49 I N 2.690 123.241 120.570 -0.032 0.000 3.793 49 I HA 0.320 4.490 4.170 0.000 0.000 0.315 49 I C 1.334 177.557 176.117 0.176 0.000 1.275 49 I CA 0.431 61.651 61.300 -0.133 0.000 1.214 49 I CB -0.729 37.223 38.000 -0.079 0.000 1.018 49 I HN 0.836 nan 8.210 nan 0.000 0.439 50 G N 1.425 110.385 108.800 0.267 0.000 2.455 50 G HA2 -0.221 3.739 3.960 0.000 0.000 0.169 50 G HA3 -0.221 3.739 3.960 0.000 0.000 0.169 50 G C -0.164 174.777 174.900 0.068 0.000 1.074 50 G CA -0.617 44.588 45.100 0.174 0.000 0.796 50 G HN 0.156 nan 8.290 nan 0.000 0.489 51 F N 1.269 121.187 119.950 -0.055 0.000 2.835 51 F HA 0.368 4.895 4.527 0.000 0.000 0.342 51 F C 1.089 176.809 175.800 -0.134 0.000 1.202 51 F CA -0.684 57.250 58.000 -0.109 0.000 1.240 51 F CB 0.842 39.769 39.000 -0.122 0.000 1.005 51 F HN 0.124 nan 8.300 nan 0.000 0.507 52 S N 1.728 117.449 115.700 0.035 0.000 2.488 52 S HA 0.660 5.130 4.470 0.000 0.000 0.278 52 S C 0.415 175.010 174.600 -0.007 0.000 1.259 52 S CA -0.112 58.094 58.200 0.010 0.000 1.061 52 S CB 0.595 63.794 63.200 -0.002 0.000 0.910 52 S HN 0.379 nan 8.310 nan 0.000 0.491 53 A N 2.626 125.454 122.820 0.012 0.000 2.504 53 A HA 0.999 5.319 4.320 0.000 0.000 0.285 53 A C -1.251 176.590 177.584 0.427 0.000 1.261 53 A CA -0.926 51.171 52.037 0.101 0.000 0.741 53 A CB 1.254 20.003 19.000 -0.418 0.000 1.327 53 A HN 1.144 nan 8.150 nan 0.000 0.441 54 F N -1.620 118.445 119.950 0.192 0.000 2.684 54 F HA 0.499 5.026 4.527 0.000 0.000 0.329 54 F C -1.099 174.834 175.800 0.221 0.000 1.094 54 F CA -1.155 56.963 58.000 0.197 0.000 1.116 54 F CB 0.014 39.073 39.000 0.098 0.000 1.366 54 F HN 0.514 nan 8.300 nan 0.000 0.567 55 K N 2.877 123.302 120.400 0.041 0.000 2.326 55 K HA 0.579 4.899 4.320 0.000 0.000 0.275 55 K C -1.358 175.168 176.600 -0.124 0.000 1.018 55 K CA -0.507 55.737 56.287 -0.072 0.000 0.962 55 K CB 1.096 33.600 32.500 0.007 0.000 0.953 55 K HN 0.677 nan 8.250 nan 0.000 0.475 56 L N 2.928 124.073 121.223 -0.130 0.000 2.491 56 L HA 0.097 4.437 4.340 0.000 0.000 0.267 56 L C -0.796 176.121 176.870 0.079 0.000 0.971 56 L CA 0.013 54.822 54.840 -0.052 0.000 0.857 56 L CB 1.449 43.387 42.059 -0.201 0.000 1.226 56 L HN 0.751 nan 8.230 nan 0.000 0.408 57 E N 6.027 126.269 120.200 0.070 0.000 1.344 57 E HA -0.353 3.997 4.350 0.000 0.000 0.224 57 E C 0.850 177.425 176.600 -0.042 0.000 1.095 57 E CA 1.319 57.737 56.400 0.030 0.000 0.705 57 E CB -0.432 29.302 29.700 0.057 0.000 0.957 57 E HN 0.979 nan 8.360 nan 0.000 0.278 58 N N 1.646 120.245 118.700 -0.170 0.000 2.927 58 N HA -0.294 4.446 4.740 0.000 0.000 0.215 58 N C -1.021 174.330 175.510 -0.266 0.000 0.868 58 N CA 1.885 54.675 53.050 -0.432 0.000 1.075 58 N CB -1.315 36.854 38.487 -0.529 0.000 0.989 58 N HN 0.433 nan 8.380 nan 0.000 0.609 59 Y N 1.380 121.693 120.300 0.020 0.000 2.327 59 Y HA 0.378 4.928 4.550 0.000 0.000 0.336 59 Y C 1.287 177.221 175.900 0.057 0.000 1.035 59 Y CA -0.530 57.595 58.100 0.042 0.000 1.165 59 Y CB 1.038 39.474 38.460 -0.040 0.000 1.181 59 Y HN 0.070 nan 8.280 nan 0.000 0.494 60 R N 4.270 124.942 120.500 0.286 0.000 4.390 60 R HA 0.344 4.684 4.340 0.000 0.000 0.229 60 R C -0.941 175.505 176.300 0.243 0.000 1.674 60 R CA -0.007 56.214 56.100 0.200 0.000 1.526 60 R CB -0.829 29.582 30.300 0.186 0.000 1.418 60 R HN 0.663 nan 8.270 nan 0.000 0.790 61 I N 0.803 121.396 120.570 0.039 0.000 2.588 61 I HA 0.040 4.210 4.170 0.000 0.000 0.283 61 I C 0.515 176.700 176.117 0.113 0.000 1.119 61 I CA 0.493 61.793 61.300 -0.001 0.000 1.419 61 I CB 1.374 39.231 38.000 -0.238 0.000 1.394 61 I HN 0.307 nan 8.210 nan 0.000 0.562 62 T N 7.047 121.672 114.554 0.119 0.000 3.050 62 T HA 0.410 4.760 4.350 0.000 0.000 0.310 62 T C -0.415 174.305 174.700 0.035 0.000 0.978 62 T CA -0.739 61.394 62.100 0.055 0.000 1.013 62 T CB 0.261 69.052 68.868 -0.127 0.000 1.000 62 T HN 0.345 nan 8.240 nan 0.000 0.447 63 L N 3.655 124.920 121.223 0.070 0.000 2.554 63 L HA 0.205 4.545 4.340 0.000 0.000 0.293 63 L C 0.858 177.719 176.870 -0.015 0.000 1.252 63 L CA -0.319 54.538 54.840 0.027 0.000 0.862 63 L CB 0.382 42.446 42.059 0.009 0.000 1.113 63 L HN 0.485 nan 8.230 nan 0.000 0.510 64 V N 3.184 123.105 119.914 0.011 0.000 2.204 64 V HA 0.216 4.336 4.120 0.000 0.000 0.264 64 V C -0.184 175.955 176.094 0.074 0.000 1.106 64 V CA -0.440 61.871 62.300 0.019 0.000 0.947 64 V CB 0.709 32.556 31.823 0.040 0.000 1.164 64 V HN 0.656 nan 8.190 nan 0.000 0.461 65 D N 4.750 125.177 120.400 0.046 0.000 2.312 65 D HA 0.442 5.082 4.640 0.000 0.000 0.252 65 D C 0.291 176.623 176.300 0.054 0.000 1.150 65 D CA 0.320 54.355 54.000 0.060 0.000 0.870 65 D CB 2.012 42.832 40.800 0.034 0.000 1.153 65 D HN 0.688 nan 8.370 nan 0.000 0.457 66 A N 4.626 127.477 122.820 0.053 0.000 2.309 66 A HA 0.356 4.676 4.320 0.000 0.000 0.290 66 A C -1.397 176.208 177.584 0.035 0.000 1.206 66 A CA -0.932 51.115 52.037 0.017 0.000 0.850 66 A CB 0.604 19.585 19.000 -0.032 0.000 1.118 66 A HN 0.433 nan 8.150 nan 0.000 0.523 67 P HA 0.160 nan 4.420 nan 0.000 0.255 67 P C 0.633 177.974 177.300 0.068 0.000 1.248 67 P CA 0.827 63.961 63.100 0.057 0.000 0.807 67 P CB 0.678 32.425 31.700 0.078 0.000 1.150 68 G N -0.223 108.620 108.800 0.071 0.000 3.243 68 G HA2 0.410 4.370 3.960 0.000 0.000 0.248 68 G HA3 0.410 4.370 3.960 0.000 0.000 0.248 68 G C 0.092 175.082 174.900 0.150 0.000 1.267 68 G CA -0.355 44.837 45.100 0.153 0.000 0.906 68 G HN 0.122 nan 8.290 nan 0.000 0.592 69 H N -1.269 117.803 119.070 0.004 0.000 3.897 69 H HA 0.485 5.041 4.556 0.000 0.000 0.199 69 H C 2.315 177.656 175.328 0.022 0.000 1.454 69 H CA 0.804 56.867 56.048 0.026 0.000 1.734 69 H CB -0.642 29.132 29.762 0.021 0.000 1.492 69 H HN 0.546 nan 8.280 nan 0.000 0.527 70 A N 0.501 123.019 122.820 -0.504 0.000 2.070 70 A HA -0.197 4.123 4.320 0.000 0.000 0.220 70 A C 1.991 179.225 177.584 -0.583 0.000 1.159 70 A CA 1.818 53.614 52.037 -0.401 0.000 0.656 70 A CB -1.167 17.704 19.000 -0.216 0.000 0.800 70 A HN 0.775 nan 8.150 nan 0.000 0.453 71 D N -0.260 119.516 120.400 -1.039 0.000 2.265 71 D HA -0.175 4.465 4.640 0.000 0.000 0.208 71 D C 1.656 177.765 176.300 -0.318 0.000 0.977 71 D CA 1.151 54.835 54.000 -0.526 0.000 0.871 71 D CB -0.250 40.358 40.800 -0.320 0.000 0.925 71 D HN 0.479 nan 8.370 nan 0.000 0.485 72 L N -0.313 120.719 121.223 -0.319 0.000 1.976 72 L HA -0.138 4.202 4.340 0.000 0.000 0.209 72 L C 1.817 178.440 176.870 -0.410 0.000 1.071 72 L CA 1.129 55.773 54.840 -0.327 0.000 0.746 72 L CB -0.401 41.436 42.059 -0.371 0.000 0.890 72 L HN 0.021 nan 8.230 nan 0.000 0.432 73 I N 0.677 120.980 120.570 -0.445 0.000 3.016 73 I HA -0.488 3.682 4.170 0.000 0.000 0.191 73 I C 2.666 178.600 176.117 -0.304 0.000 0.870 73 I CA 2.432 63.489 61.300 -0.405 0.000 1.180 73 I CB -1.165 36.667 38.000 -0.280 0.000 0.901 73 I HN 0.475 nan 8.210 nan 0.000 0.345 74 R N 1.345 121.712 120.500 -0.221 0.000 2.312 74 R HA -0.319 4.021 4.340 0.000 0.000 0.270 74 R C 1.928 178.133 176.300 -0.158 0.000 1.165 74 R CA 2.247 58.252 56.100 -0.159 0.000 1.006 74 R CB -2.276 27.946 30.300 -0.130 0.000 0.893 74 R HN 0.571 nan 8.270 nan 0.000 0.479 75 A N 1.351 124.060 122.820 -0.185 0.000 1.841 75 A HA -0.028 4.292 4.320 0.000 0.000 0.214 75 A C 2.437 179.928 177.584 -0.154 0.000 1.195 75 A CA 1.422 53.370 52.037 -0.148 0.000 0.611 75 A CB -0.789 18.131 19.000 -0.135 0.000 0.835 75 A HN 0.168 nan 8.150 nan 0.000 0.443 76 V N -0.186 119.604 119.914 -0.207 0.000 2.982 76 V HA -0.161 3.959 4.120 0.000 0.000 0.265 76 V C 2.075 177.957 176.094 -0.353 0.000 1.122 76 V CA 1.982 64.157 62.300 -0.208 0.000 1.143 76 V CB -0.282 31.407 31.823 -0.224 0.000 0.726 76 V HN 0.325 nan 8.190 nan 0.000 0.507 77 V N -0.369 119.375 119.914 -0.283 0.000 2.502 77 V HA -0.069 4.051 4.120 0.000 0.000 0.234 77 V C 2.548 178.583 176.094 -0.098 0.000 1.072 77 V CA 1.509 63.678 62.300 -0.218 0.000 1.094 77 V CB -0.277 31.491 31.823 -0.092 0.000 0.761 77 V HN 0.697 nan 8.190 nan 0.000 0.489 78 S N 1.766 117.416 115.700 -0.083 0.000 2.429 78 S HA -0.254 4.216 4.470 0.000 0.000 0.251 78 S C 0.932 175.500 174.600 -0.053 0.000 1.104 78 S CA 1.893 60.059 58.200 -0.058 0.000 1.130 78 S CB -0.566 62.590 63.200 -0.074 0.000 1.000 78 S HN 1.140 nan 8.310 nan 0.000 0.449 79 A N -0.646 122.130 122.820 -0.073 0.000 2.522 79 A HA 0.885 5.205 4.320 0.000 0.000 0.285 79 A C 0.399 177.940 177.584 -0.073 0.000 1.198 79 A CA -0.038 51.962 52.037 -0.062 0.000 0.742 79 A CB 1.216 20.177 19.000 -0.065 0.000 1.176 79 A HN 0.948 nan 8.150 nan 0.000 0.444 80 A N 1.376 124.168 122.820 -0.048 0.000 2.074 80 A HA 0.230 4.550 4.320 0.000 0.000 0.200 80 A C 1.168 178.756 177.584 0.006 0.000 1.335 80 A CA 0.914 52.916 52.037 -0.059 0.000 0.922 80 A CB -0.020 18.944 19.000 -0.061 0.000 0.972 80 A HN 0.560 nan 8.150 nan 0.000 0.475 81 D N 0.843 121.259 120.400 0.028 0.000 2.190 81 D HA -0.157 4.483 4.640 0.000 0.000 0.200 81 D C 1.601 177.906 176.300 0.007 0.000 0.992 81 D CA 1.086 55.104 54.000 0.029 0.000 0.854 81 D CB -0.116 40.695 40.800 0.020 0.000 0.936 81 D HN 0.334 nan 8.370 nan 0.000 0.462 82 I N 1.144 121.707 120.570 -0.010 0.000 2.480 82 I HA -0.039 4.131 4.170 0.000 0.000 0.251 82 I C 1.234 177.341 176.117 -0.017 0.000 1.124 82 I CA 0.177 61.469 61.300 -0.014 0.000 1.444 82 I CB -0.564 37.420 38.000 -0.025 0.000 1.098 82 I HN -0.073 nan 8.210 nan 0.000 0.428 83 I N 2.796 123.347 120.570 -0.031 0.000 2.576 83 I HA -0.066 4.104 4.170 0.000 0.000 0.288 83 I C 1.177 177.265 176.117 -0.048 0.000 1.126 83 I CA 0.128 61.400 61.300 -0.046 0.000 1.362 83 I CB 0.146 38.107 38.000 -0.066 0.000 1.419 83 I HN 0.186 nan 8.210 nan 0.000 0.533 84 D N 5.198 125.573 120.400 -0.042 0.000 2.106 84 D HA -0.010 4.630 4.640 0.000 0.000 0.203 84 D C 0.864 177.123 176.300 -0.069 0.000 0.977 84 D CA 1.139 55.115 54.000 -0.041 0.000 0.844 84 D CB 0.615 41.400 40.800 -0.026 0.000 1.002 84 D HN 0.352 nan 8.370 nan 0.000 0.461 85 L N -0.243 120.924 121.223 -0.094 0.000 2.464 85 L HA 0.644 4.984 4.340 0.000 0.000 0.264 85 L C -1.498 175.270 176.870 -0.170 0.000 1.062 85 L CA -0.550 54.220 54.840 -0.116 0.000 0.935 85 L CB 1.672 43.662 42.059 -0.115 0.000 1.603 85 L HN 0.066 nan 8.230 nan 0.000 0.528 86 A N 1.581 124.277 122.820 -0.206 0.000 2.540 86 A HA 0.438 4.758 4.320 0.000 0.000 0.315 86 A C -1.794 175.613 177.584 -0.294 0.000 1.037 86 A CA -0.536 51.287 52.037 -0.358 0.000 0.940 86 A CB 0.280 18.981 19.000 -0.499 0.000 1.262 86 A HN 0.497 nan 8.150 nan 0.000 0.377 87 L N 3.183 124.242 121.223 -0.273 0.000 2.282 87 L HA 0.584 4.924 4.340 0.000 0.000 0.288 87 L C -0.260 176.544 176.870 -0.110 0.000 1.033 87 L CA -0.475 54.273 54.840 -0.154 0.000 0.807 87 L CB 1.494 43.493 42.059 -0.100 0.000 1.209 87 L HN 0.612 nan 8.230 nan 0.000 0.423 88 I N 3.304 123.847 120.570 -0.044 0.000 2.359 88 I HA 0.316 4.486 4.170 0.000 0.000 0.294 88 I C -0.089 176.047 176.117 0.032 0.000 0.987 88 I CA -0.626 60.700 61.300 0.043 0.000 1.225 88 I CB 2.126 40.161 38.000 0.058 0.000 1.366 88 I HN 0.267 nan 8.210 nan 0.000 0.466 89 V N 7.114 127.065 119.914 0.062 0.000 2.617 89 V HA 0.501 4.621 4.120 0.000 0.000 0.298 89 V C -0.286 175.808 176.094 0.000 0.000 1.048 89 V CA -0.447 61.877 62.300 0.040 0.000 0.964 89 V CB 2.216 34.082 31.823 0.071 0.000 1.004 89 V HN 0.498 nan 8.190 nan 0.000 0.466 90 V N 3.528 123.429 119.914 -0.021 0.000 2.817 90 V HA 0.424 4.544 4.120 0.000 0.000 0.303 90 V C -0.904 175.165 176.094 -0.042 0.000 1.151 90 V CA -0.691 61.526 62.300 -0.137 0.000 0.929 90 V CB 2.125 33.874 31.823 -0.122 0.000 1.030 90 V HN 1.021 nan 8.190 nan 0.000 0.427 91 D N 4.739 125.133 120.400 -0.010 0.000 2.399 91 D HA 0.522 5.162 4.640 0.000 0.000 0.241 91 D C 1.087 177.428 176.300 0.068 0.000 1.133 91 D CA 0.876 54.981 54.000 0.175 0.000 0.890 91 D CB 2.116 43.176 40.800 0.432 0.000 1.201 91 D HN 0.815 nan 8.370 nan 0.000 0.432 92 A N 4.004 126.865 122.820 0.069 0.000 1.854 92 A HA -0.119 4.202 4.320 0.000 0.000 0.214 92 A C 1.945 179.557 177.584 0.047 0.000 1.192 92 A CA 1.074 53.141 52.037 0.049 0.000 0.611 92 A CB -0.314 18.719 19.000 0.054 0.000 0.832 92 A HN 0.635 nan 8.150 nan 0.000 0.442 93 K N -0.634 119.800 120.400 0.056 0.000 1.973 93 K HA -0.154 4.166 4.320 0.000 0.000 0.210 93 K C 2.164 178.798 176.600 0.057 0.000 1.045 93 K CA 1.489 57.806 56.287 0.049 0.000 0.937 93 K CB -0.296 32.231 32.500 0.045 0.000 0.721 93 K HN 0.636 nan 8.250 nan 0.000 0.438 94 E N 0.360 120.613 120.200 0.088 0.000 2.118 94 E HA -0.129 4.221 4.350 0.000 0.000 0.195 94 E C 0.355 177.001 176.600 0.076 0.000 0.992 94 E CA 0.902 57.367 56.400 0.109 0.000 0.804 94 E CB -0.025 29.799 29.700 0.207 0.000 0.741 94 E HN 0.409 nan 8.360 nan 0.000 0.458 95 G N 1.034 109.856 108.800 0.036 0.000 2.733 95 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 95 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 95 G C -2.534 172.316 174.900 -0.083 0.000 1.373 95 G CA -0.380 44.708 45.100 -0.020 0.000 0.838 95 G HN 0.188 nan 8.290 nan 0.000 0.588 96 P HA 0.153 nan 4.420 nan 0.000 0.266 96 P C -0.435 176.824 177.300 -0.069 0.000 1.186 96 P CA 0.494 63.508 63.100 -0.144 0.000 0.767 96 P CB 0.759 32.412 31.700 -0.080 0.000 0.820 97 K N 1.439 121.806 120.400 -0.055 0.000 2.352 97 K HA 0.294 4.614 4.320 0.000 0.000 0.240 97 K C 1.742 178.284 176.600 -0.096 0.000 1.017 97 K CA -0.658 55.608 56.287 -0.034 0.000 0.851 97 K CB 0.503 33.018 32.500 0.025 0.000 1.261 97 K HN 0.335 nan 8.250 nan 0.000 0.451 98 T N 0.869 115.350 114.554 -0.121 0.000 2.527 98 T HA -0.305 4.045 4.350 0.000 0.000 0.258 98 T C 1.717 176.350 174.700 -0.112 0.000 1.175 98 T CA 2.292 64.332 62.100 -0.100 0.000 1.168 98 T CB -0.278 68.525 68.868 -0.107 0.000 0.860 98 T HN 0.614 nan 8.240 nan 0.000 0.429 99 Q N 0.748 120.424 119.800 -0.207 0.000 2.268 99 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 99 Q C 2.142 177.994 176.000 -0.247 0.000 0.988 99 Q CA 1.917 57.594 55.803 -0.210 0.000 0.883 99 Q CB -0.850 27.751 28.738 -0.229 0.000 0.911 99 Q HN 0.573 nan 8.270 nan 0.000 0.430 100 T N -1.210 113.265 114.554 -0.132 0.000 2.995 100 T HA -0.012 4.338 4.350 0.000 0.000 0.269 100 T C 1.301 176.001 174.700 0.000 0.000 1.091 100 T CA 0.939 62.993 62.100 -0.077 0.000 1.128 100 T CB -0.297 68.528 68.868 -0.072 0.000 0.891 100 T HN 0.575 nan 8.240 nan 0.000 0.492 101 G N 1.263 110.064 108.800 0.002 0.000 2.473 101 G HA2 -0.045 3.915 3.960 0.000 0.000 0.212 101 G HA3 -0.045 3.915 3.960 0.000 0.000 0.212 101 G C 1.305 176.248 174.900 0.072 0.000 1.211 101 G CA 0.178 45.301 45.100 0.039 0.000 0.813 101 G HN 0.434 nan 8.290 nan 0.000 0.541 102 E N 0.079 120.326 120.200 0.079 0.000 2.208 102 E HA -0.227 4.123 4.350 0.000 0.000 0.202 102 E C 2.216 178.918 176.600 0.169 0.000 1.014 102 E CA 1.384 57.844 56.400 0.100 0.000 0.819 102 E CB -0.137 29.635 29.700 0.118 0.000 0.735 102 E HN 0.490 nan 8.360 nan 0.000 0.469 103 H N -0.604 118.466 119.070 0.001 0.000 2.389 103 H HA -0.003 4.553 4.556 0.000 0.000 0.299 103 H C 1.924 177.288 175.328 0.061 0.000 1.081 103 H CA 1.102 57.181 56.048 0.051 0.000 1.345 103 H CB -0.078 29.754 29.762 0.118 0.000 1.393 103 H HN 0.145 nan 8.280 nan 0.000 0.520 104 M N -0.654 119.037 119.600 0.151 0.000 2.101 104 M HA -0.159 4.321 4.480 0.000 0.000 0.259 104 M C 1.960 178.265 176.300 0.008 0.000 1.083 104 M CA 1.112 56.459 55.300 0.078 0.000 1.114 104 M CB -0.381 32.258 32.600 0.065 0.000 1.281 104 M HN 0.156 nan 8.290 nan 0.000 0.422 105 L N 0.728 121.927 121.223 -0.041 0.000 1.997 105 L HA -0.311 4.029 4.340 0.000 0.000 0.227 105 L C 2.437 178.974 176.870 -0.556 0.000 1.087 105 L CA 2.202 56.896 54.840 -0.243 0.000 0.797 105 L CB -1.506 40.411 42.059 -0.237 0.000 0.902 105 L HN 0.443 nan 8.230 nan 0.000 0.441 106 I N -0.736 119.619 120.570 -0.357 0.000 2.065 106 I HA -0.430 3.740 4.170 0.000 0.000 0.236 106 I C 2.631 178.765 176.117 0.029 0.000 1.028 106 I CA 1.496 62.684 61.300 -0.187 0.000 1.299 106 I CB -0.366 37.569 38.000 -0.108 0.000 1.015 106 I HN 0.245 nan 8.210 nan 0.000 0.396 107 L N 0.257 121.497 121.223 0.029 0.000 1.957 107 L HA -0.370 3.971 4.340 0.000 0.000 0.228 107 L C 2.422 179.391 176.870 0.164 0.000 1.086 107 L CA 2.153 57.043 54.840 0.084 0.000 0.796 107 L CB -0.882 41.204 42.059 0.046 0.000 0.900 107 L HN 0.384 nan 8.230 nan 0.000 0.439 108 D N -0.786 119.673 120.400 0.097 0.000 2.248 108 D HA -0.287 4.353 4.640 0.000 0.000 0.189 108 D C 1.955 178.361 176.300 0.176 0.000 1.011 108 D CA 1.911 55.992 54.000 0.134 0.000 0.868 108 D CB -0.164 40.732 40.800 0.160 0.000 0.931 108 D HN 0.381 nan 8.370 nan 0.000 0.449 109 H N -1.774 117.230 119.070 -0.110 0.000 2.554 109 H HA -0.050 4.506 4.556 0.000 0.000 0.290 109 H C 0.673 175.753 175.328 -0.412 0.000 1.058 109 H CA 0.736 56.475 56.048 -0.515 0.000 1.224 109 H CB -0.465 28.730 29.762 -0.944 0.000 1.359 109 H HN 0.301 nan 8.280 nan 0.000 0.589 110 F N -0.932 119.019 119.950 0.002 0.000 2.764 110 F HA 0.197 4.724 4.527 0.000 0.000 0.310 110 F C 0.910 176.704 175.800 -0.011 0.000 1.124 110 F CA -0.593 57.413 58.000 0.009 0.000 1.252 110 F CB -0.399 38.606 39.000 0.008 0.000 1.010 110 F HN 0.036 nan 8.300 nan 0.000 0.518 111 N N 1.573 120.342 118.700 0.115 0.000 2.677 111 N HA -0.242 4.498 4.740 0.000 0.000 0.249 111 N C -0.284 175.258 175.510 0.053 0.000 1.073 111 N CA -0.050 53.026 53.050 0.043 0.000 0.737 111 N CB -0.457 38.028 38.487 -0.004 0.000 0.999 111 N HN 0.291 nan 8.380 nan 0.000 0.543 112 I N 2.010 122.625 120.570 0.076 0.000 2.337 112 I HA 0.189 4.359 4.170 0.000 0.000 0.291 112 I C -1.651 174.457 176.117 -0.015 0.000 1.046 112 I CA -1.636 59.675 61.300 0.017 0.000 1.324 112 I CB 0.757 38.749 38.000 -0.014 0.000 1.409 112 I HN 0.013 nan 8.210 nan 0.000 0.494 113 P HA 0.096 nan 4.420 nan 0.000 0.266 113 P C -0.789 176.473 177.300 -0.064 0.000 1.195 113 P CA 0.156 63.234 63.100 -0.036 0.000 0.768 113 P CB 0.986 32.663 31.700 -0.037 0.000 0.838 114 I N -0.156 120.382 120.570 -0.052 0.000 3.174 114 I HA 0.647 4.817 4.170 0.000 0.000 0.313 114 I C -1.062 175.022 176.117 -0.055 0.000 1.155 114 I CA -1.389 59.868 61.300 -0.072 0.000 0.977 114 I CB 2.133 40.095 38.000 -0.064 0.000 1.248 114 I HN 0.149 nan 8.210 nan 0.000 0.453 115 I N 3.346 123.878 120.570 -0.063 0.000 2.468 115 I HA 0.329 4.499 4.170 0.000 0.000 0.284 115 I C -0.892 175.201 176.117 -0.039 0.000 1.038 115 I CA -1.031 60.240 61.300 -0.047 0.000 1.083 115 I CB 2.006 39.974 38.000 -0.053 0.000 1.223 115 I HN 0.357 nan 8.210 nan 0.000 0.443 116 V N 7.399 127.298 119.914 -0.024 0.000 2.421 116 V HA 0.068 4.188 4.120 0.000 0.000 0.271 116 V C 0.212 176.294 176.094 -0.020 0.000 1.031 116 V CA -0.154 62.136 62.300 -0.017 0.000 1.032 116 V CB 0.895 32.713 31.823 -0.009 0.000 1.009 116 V HN 0.386 nan 8.190 nan 0.000 0.477 117 V N 7.232 127.134 119.914 -0.020 0.000 2.311 117 V HA 0.415 4.535 4.120 0.000 0.000 0.275 117 V C 0.129 176.218 176.094 -0.008 0.000 1.022 117 V CA -0.463 61.825 62.300 -0.021 0.000 0.830 117 V CB 1.200 33.008 31.823 -0.024 0.000 1.012 117 V HN 0.627 nan 8.190 nan 0.000 0.452 118 I N 5.558 126.127 120.570 -0.002 0.000 2.322 118 I HA 0.226 4.396 4.170 0.000 0.000 0.292 118 I C 1.341 177.475 176.117 0.029 0.000 1.060 118 I CA 0.139 61.447 61.300 0.013 0.000 1.309 118 I CB 1.365 39.378 38.000 0.022 0.000 1.415 118 I HN 0.819 nan 8.210 nan 0.000 0.492 119 T N 2.575 117.152 114.554 0.038 0.000 3.018 119 T HA 0.192 4.542 4.350 0.000 0.000 0.338 119 T C 0.760 175.500 174.700 0.067 0.000 1.208 119 T CA -0.633 61.497 62.100 0.050 0.000 0.963 119 T CB 0.227 69.128 68.868 0.055 0.000 1.697 119 T HN 0.556 nan 8.240 nan 0.000 0.560 120 K N 0.690 121.128 120.400 0.064 0.000 3.371 120 K HA -0.189 4.131 4.320 0.000 0.000 0.263 120 K C 1.471 178.112 176.600 0.068 0.000 0.829 120 K CA 0.378 56.701 56.287 0.061 0.000 0.606 120 K CB -1.239 31.294 32.500 0.055 0.000 1.552 120 K HN 0.535 nan 8.250 nan 0.000 0.465 121 S N 0.176 115.931 115.700 0.092 0.000 2.442 121 S HA -0.192 4.278 4.470 0.000 0.000 0.236 121 S C 1.377 176.020 174.600 0.072 0.000 1.007 121 S CA 1.574 59.837 58.200 0.105 0.000 0.965 121 S CB -0.183 63.133 63.200 0.194 0.000 0.773 121 S HN 0.720 nan 8.310 nan 0.000 0.504 122 D N 3.363 123.800 120.400 0.062 0.000 2.088 122 D HA -0.206 4.434 4.640 0.000 0.000 0.196 122 D C 1.412 177.719 176.300 0.012 0.000 0.983 122 D CA 1.306 55.319 54.000 0.022 0.000 0.846 122 D CB -0.892 39.922 40.800 0.024 0.000 0.992 122 D HN 0.401 nan 8.370 nan 0.000 0.448 123 N N 1.425 120.136 118.700 0.018 0.000 2.668 123 N HA -0.059 4.681 4.740 0.000 0.000 0.201 123 N C -0.492 175.028 175.510 0.016 0.000 1.408 123 N CA 0.393 53.451 53.050 0.013 0.000 0.905 123 N CB -0.254 38.241 38.487 0.014 0.000 1.093 123 N HN 0.411 nan 8.380 nan 0.000 0.453 124 A N -0.617 122.214 122.820 0.019 0.000 2.337 124 A HA 0.749 5.069 4.320 0.000 0.000 0.331 124 A C 0.641 178.233 177.584 0.013 0.000 1.137 124 A CA -0.351 51.699 52.037 0.022 0.000 0.807 124 A CB 1.001 20.021 19.000 0.033 0.000 1.250 124 A HN 0.267 nan 8.150 nan 0.000 0.468 125 G N -0.477 108.331 108.800 0.013 0.000 2.653 125 G HA2 0.401 4.361 3.960 0.000 0.000 0.265 125 G HA3 0.401 4.361 3.960 0.000 0.000 0.265 125 G C 0.719 175.624 174.900 0.009 0.000 1.237 125 G CA 0.541 45.646 45.100 0.008 0.000 0.946 125 G HN 0.628 nan 8.290 nan 0.000 0.522 126 T N -0.112 114.445 114.554 0.005 0.000 2.904 126 T HA -0.028 4.322 4.350 0.000 0.000 0.267 126 T C 2.051 176.758 174.700 0.012 0.000 1.059 126 T CA 1.208 63.312 62.100 0.006 0.000 1.137 126 T CB 0.031 68.900 68.868 0.002 0.000 0.879 126 T HN 0.438 nan 8.240 nan 0.000 0.467 127 E N 1.130 121.337 120.200 0.011 0.000 2.140 127 E HA 0.035 4.385 4.350 0.000 0.000 0.191 127 E C 2.149 178.759 176.600 0.015 0.000 0.973 127 E CA 0.437 56.845 56.400 0.013 0.000 0.829 127 E CB -0.104 29.602 29.700 0.010 0.000 0.781 127 E HN 0.564 nan 8.360 nan 0.000 0.466 128 E N 0.479 120.689 120.200 0.016 0.000 2.273 128 E HA -0.150 4.200 4.350 0.000 0.000 0.198 128 E C 1.905 178.519 176.600 0.023 0.000 1.002 128 E CA 0.657 57.068 56.400 0.019 0.000 0.828 128 E CB 0.061 29.773 29.700 0.021 0.000 0.747 128 E HN 0.262 nan 8.360 nan 0.000 0.491 129 I N 0.115 120.700 120.570 0.025 0.000 2.522 129 I HA -0.159 4.011 4.170 0.000 0.000 0.240 129 I C 2.204 178.336 176.117 0.026 0.000 1.078 129 I CA 0.231 61.549 61.300 0.030 0.000 1.422 129 I CB -0.154 37.870 38.000 0.041 0.000 1.188 129 I HN -0.102 nan 8.210 nan 0.000 0.442 130 K N 0.693 121.108 120.400 0.025 0.000 2.137 130 K HA -0.336 3.984 4.320 0.000 0.000 0.216 130 K C 2.255 178.866 176.600 0.018 0.000 1.052 130 K CA 2.214 58.514 56.287 0.022 0.000 0.939 130 K CB -0.312 32.198 32.500 0.018 0.000 0.724 130 K HN 0.288 nan 8.250 nan 0.000 0.465 131 R N 0.170 120.680 120.500 0.017 0.000 2.052 131 R HA -0.105 4.235 4.340 0.000 0.000 0.224 131 R C 2.244 178.552 176.300 0.013 0.000 1.165 131 R CA 2.046 58.155 56.100 0.014 0.000 0.939 131 R CB -1.029 29.279 30.300 0.013 0.000 0.834 131 R HN 0.051 nan 8.270 nan 0.000 0.435 132 T N 0.957 115.519 114.554 0.014 0.000 2.751 132 T HA -0.232 4.119 4.350 0.000 0.000 0.268 132 T C 1.663 176.367 174.700 0.007 0.000 1.045 132 T CA 2.058 64.163 62.100 0.009 0.000 1.142 132 T CB -0.231 68.644 68.868 0.011 0.000 0.851 132 T HN 0.433 nan 8.240 nan 0.000 0.474 133 E N -0.068 120.140 120.200 0.013 0.000 2.047 133 E HA -0.132 4.218 4.350 0.000 0.000 0.191 133 E C 2.255 178.862 176.600 0.011 0.000 0.987 133 E CA 1.334 57.742 56.400 0.013 0.000 0.799 133 E CB -0.274 29.437 29.700 0.019 0.000 0.752 133 E HN 0.651 nan 8.360 nan 0.000 0.449 134 M N 0.972 120.580 119.600 0.012 0.000 2.151 134 M HA -0.271 4.209 4.480 0.000 0.000 0.256 134 M C 2.057 178.363 176.300 0.010 0.000 1.072 134 M CA 2.028 57.335 55.300 0.011 0.000 1.090 134 M CB -0.400 32.206 32.600 0.011 0.000 1.294 134 M HN 0.109 nan 8.290 nan 0.000 0.415 135 I N -0.046 120.529 120.570 0.008 0.000 2.039 135 I HA -0.379 3.791 4.170 0.000 0.000 0.233 135 I C 2.615 178.736 176.117 0.007 0.000 1.040 135 I CA 1.898 63.203 61.300 0.007 0.000 1.308 135 I CB -0.721 37.281 38.000 0.004 0.000 1.035 135 I HN 0.458 nan 8.210 nan 0.000 0.392 136 M N 0.811 120.413 119.600 0.003 0.000 2.152 136 M HA -0.334 4.146 4.480 0.000 0.000 0.251 136 M C 2.046 178.352 176.300 0.010 0.000 1.080 136 M CA 2.086 57.388 55.300 0.003 0.000 1.079 136 M CB -0.681 31.918 32.600 -0.002 0.000 1.317 136 M HN 0.101 nan 8.290 nan 0.000 0.404 137 K N -0.826 119.580 120.400 0.010 0.000 1.975 137 K HA -0.210 4.110 4.320 0.000 0.000 0.225 137 K C 2.020 178.630 176.600 0.016 0.000 1.050 137 K CA 2.481 58.775 56.287 0.013 0.000 0.992 137 K CB -1.060 31.448 32.500 0.012 0.000 0.738 137 K HN 0.349 nan 8.250 nan 0.000 0.446 138 S N 0.133 115.842 115.700 0.015 0.000 2.427 138 S HA -0.289 4.181 4.470 0.000 0.000 0.261 138 S C 1.900 176.514 174.600 0.023 0.000 1.091 138 S CA 2.611 60.822 58.200 0.017 0.000 1.251 138 S CB -0.777 62.432 63.200 0.015 0.000 1.160 138 S HN 0.391 nan 8.310 nan 0.000 0.436 139 I N 1.315 121.899 120.570 0.024 0.000 2.143 139 I HA -0.270 3.900 4.170 0.000 0.000 0.245 139 I C 2.428 178.568 176.117 0.038 0.000 1.068 139 I CA 1.723 63.042 61.300 0.032 0.000 1.326 139 I CB -0.610 37.407 38.000 0.028 0.000 1.028 139 I HN 0.312 nan 8.210 nan 0.000 0.412 140 L N -0.047 121.196 121.223 0.033 0.000 2.079 140 L HA -0.234 4.106 4.340 0.000 0.000 0.210 140 L C 2.784 179.679 176.870 0.041 0.000 1.081 140 L CA 1.241 56.103 54.840 0.038 0.000 0.752 140 L CB -0.612 41.464 42.059 0.028 0.000 0.896 140 L HN 0.302 nan 8.230 nan 0.000 0.433 141 Q N -0.699 119.120 119.800 0.033 0.000 2.135 141 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 141 Q C 2.537 178.558 176.000 0.034 0.000 0.981 141 Q CA 1.921 57.742 55.803 0.030 0.000 0.856 141 Q CB -0.644 28.107 28.738 0.021 0.000 0.902 141 Q HN 0.527 nan 8.270 nan 0.000 0.425 142 S N 0.085 115.809 115.700 0.041 0.000 2.399 142 S HA -0.105 4.365 4.470 0.000 0.000 0.231 142 S C 1.276 175.916 174.600 0.066 0.000 1.022 142 S CA 1.326 59.555 58.200 0.049 0.000 0.983 142 S CB -0.235 62.999 63.200 0.056 0.000 0.803 142 S HN 0.496 nan 8.310 nan 0.000 0.480 143 T N -0.197 114.406 114.554 0.082 0.000 2.828 143 T HA 0.191 4.541 4.350 0.000 0.000 0.290 143 T C 0.912 175.694 174.700 0.137 0.000 1.019 143 T CA -0.311 61.862 62.100 0.121 0.000 1.031 143 T CB 0.575 69.519 68.868 0.127 0.000 1.001 143 T HN 0.460 nan 8.240 nan 0.000 0.531 144 H N 2.426 121.531 119.070 0.058 0.000 2.480 144 H HA 0.035 4.591 4.556 0.000 0.000 0.305 144 H C 1.983 177.333 175.328 0.036 0.000 1.035 144 H CA 2.247 58.319 56.048 0.040 0.000 1.221 144 H CB -0.423 29.359 29.762 0.034 0.000 1.449 144 H HN 0.653 nan 8.280 nan 0.000 0.597 145 N N 0.935 119.780 118.700 0.241 0.000 2.120 145 N HA -0.116 4.624 4.740 0.000 0.000 0.188 145 N C 2.243 177.805 175.510 0.086 0.000 1.024 145 N CA 0.881 53.995 53.050 0.106 0.000 0.852 145 N CB -0.520 37.961 38.487 -0.010 0.000 1.003 145 N HN 0.348 nan 8.380 nan 0.000 0.424 146 L N 0.902 122.173 121.223 0.081 0.000 2.633 146 L HA -0.027 4.313 4.340 0.000 0.000 0.235 146 L C 2.019 178.921 176.870 0.054 0.000 1.163 146 L CA 0.248 55.121 54.840 0.055 0.000 0.859 146 L CB -0.372 41.719 42.059 0.053 0.000 0.973 146 L HN 0.025 nan 8.230 nan 0.000 0.451 147 K N 2.049 122.492 120.400 0.071 0.000 2.091 147 K HA -0.272 4.048 4.320 0.000 0.000 0.225 147 K C 0.537 177.160 176.600 0.037 0.000 1.028 147 K CA 2.381 58.702 56.287 0.056 0.000 0.965 147 K CB -0.357 32.179 32.500 0.061 0.000 0.786 147 K HN 0.710 nan 8.250 nan 0.000 0.459 148 N N -0.828 117.891 118.700 0.032 0.000 2.746 148 N HA 0.281 5.021 4.740 0.000 0.000 0.250 148 N C -1.081 174.438 175.510 0.015 0.000 1.146 148 N CA -0.611 52.451 53.050 0.021 0.000 0.828 148 N CB 1.945 40.443 38.487 0.019 0.000 1.158 148 N HN -0.067 nan 8.380 nan 0.000 0.519 149 S N 0.752 116.459 115.700 0.011 0.000 2.495 149 S HA 0.502 4.972 4.470 0.000 0.000 0.273 149 S C 0.265 174.864 174.600 -0.001 0.000 1.156 149 S CA -0.662 57.539 58.200 0.002 0.000 1.032 149 S CB 0.631 63.831 63.200 -0.001 0.000 1.160 149 S HN 0.600 nan 8.310 nan 0.000 0.489 150 S N 0.632 116.327 115.700 -0.008 0.000 2.566 150 S HA 0.667 5.138 4.470 0.000 0.000 0.298 150 S C -1.065 173.528 174.600 -0.011 0.000 1.083 150 S CA -0.815 57.380 58.200 -0.009 0.000 0.978 150 S CB 0.889 64.080 63.200 -0.015 0.000 1.073 150 S HN 0.433 nan 8.310 nan 0.000 0.491 151 I N 2.272 122.837 120.570 -0.008 0.000 2.437 151 I HA 0.439 4.609 4.170 0.000 0.000 0.279 151 I C -0.920 175.190 176.117 -0.012 0.000 1.028 151 I CA -0.494 60.801 61.300 -0.008 0.000 1.142 151 I CB 0.318 38.319 38.000 0.001 0.000 1.266 151 I HN 0.636 nan 8.210 nan 0.000 0.461 152 I N 8.299 128.854 120.570 -0.025 0.000 2.389 152 I HA 0.378 4.548 4.170 0.000 0.000 0.288 152 I C -2.376 173.717 176.117 -0.040 0.000 0.999 152 I CA -1.723 59.552 61.300 -0.042 0.000 1.129 152 I CB 3.028 40.986 38.000 -0.071 0.000 1.288 152 I HN 0.250 nan 8.210 nan 0.000 0.444 153 P HA 0.538 nan 4.420 nan 0.000 0.292 153 P C -1.320 175.968 177.300 -0.021 0.000 1.283 153 P CA -0.450 62.663 63.100 0.021 0.000 0.835 153 P CB 1.865 33.616 31.700 0.084 0.000 1.017 154 I N -1.792 118.791 120.570 0.021 0.000 2.827 154 I HA 0.435 4.605 4.170 0.000 0.000 0.298 154 I C -0.295 175.914 176.117 0.153 0.000 1.235 154 I CA -1.143 60.156 61.300 -0.002 0.000 1.021 154 I CB 1.634 39.566 38.000 -0.112 0.000 1.259 154 I HN 0.111 nan 8.210 nan 0.000 0.427 155 S N 3.122 118.998 115.700 0.293 0.000 2.681 155 S HA 0.585 5.055 4.470 0.000 0.000 0.313 155 S C 1.426 176.106 174.600 0.133 0.000 1.137 155 S CA 0.115 58.445 58.200 0.217 0.000 1.045 155 S CB -0.253 63.091 63.200 0.240 0.000 1.208 155 S HN 0.984 nan 8.310 nan 0.000 0.523 156 A N 5.511 128.380 122.820 0.081 0.000 1.894 156 A HA -0.258 4.062 4.320 0.000 0.000 0.220 156 A C 2.100 179.721 177.584 0.061 0.000 1.237 156 A CA 2.342 54.409 52.037 0.050 0.000 0.660 156 A CB -0.757 18.261 19.000 0.029 0.000 0.835 156 A HN 0.864 nan 8.150 nan 0.000 0.461 157 K N -0.777 119.657 120.400 0.058 0.000 2.148 157 K HA -0.124 4.196 4.320 0.000 0.000 0.204 157 K C 1.454 178.093 176.600 0.065 0.000 1.050 157 K CA 1.939 58.258 56.287 0.052 0.000 0.942 157 K CB -0.443 32.079 32.500 0.037 0.000 0.724 157 K HN 0.535 nan 8.250 nan 0.000 0.446 158 T N -2.439 112.166 114.554 0.085 0.000 3.223 158 T HA 0.261 4.611 4.350 0.000 0.000 0.259 158 T C 1.057 175.833 174.700 0.127 0.000 1.015 158 T CA 0.247 62.400 62.100 0.089 0.000 0.908 158 T CB 0.034 68.947 68.868 0.075 0.000 1.054 158 T HN 0.460 nan 8.240 nan 0.000 0.567 159 G N 1.458 110.339 108.800 0.135 0.000 2.200 159 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 159 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 159 G C -0.108 174.905 174.900 0.188 0.000 0.993 159 G CA 0.268 45.461 45.100 0.154 0.000 0.701 159 G HN 0.718 nan 8.290 nan 0.000 0.524 160 F N 1.394 121.368 119.950 0.041 0.000 2.572 160 F HA 0.432 4.959 4.527 0.000 0.000 0.370 160 F C 1.574 177.397 175.800 0.038 0.000 1.103 160 F CA 0.210 58.230 58.000 0.034 0.000 1.286 160 F CB 0.570 39.584 39.000 0.024 0.000 1.105 160 F HN 0.863 nan 8.300 nan 0.000 0.583 161 G N 4.281 112.688 108.800 -0.655 0.000 2.271 161 G HA2 -0.364 3.596 3.960 0.000 0.000 0.277 161 G HA3 -0.364 3.596 3.960 0.000 0.000 0.277 161 G C 1.192 175.931 174.900 -0.270 0.000 1.004 161 G CA 0.840 45.556 45.100 -0.640 0.000 0.679 161 G HN 1.062 nan 8.290 nan 0.000 0.540 162 V N -0.124 119.718 119.914 -0.119 0.000 3.140 162 V HA -0.095 4.025 4.120 0.000 0.000 0.269 162 V C 2.180 178.271 176.094 -0.006 0.000 1.149 162 V CA 2.890 65.166 62.300 -0.040 0.000 1.162 162 V CB -0.075 31.786 31.823 0.063 0.000 0.756 162 V HN 0.553 nan 8.190 nan 0.000 0.523 163 D N -0.087 120.307 120.400 -0.009 0.000 2.255 163 D HA -0.123 4.517 4.640 0.000 0.000 0.224 163 D C 2.068 178.357 176.300 -0.019 0.000 0.997 163 D CA 1.314 55.327 54.000 0.022 0.000 0.906 163 D CB -0.218 40.599 40.800 0.029 0.000 1.047 163 D HN 0.538 nan 8.370 nan 0.000 0.458 164 E N -0.367 119.795 120.200 -0.064 0.000 2.253 164 E HA -0.246 4.104 4.350 0.000 0.000 0.202 164 E C 2.064 178.628 176.600 -0.061 0.000 1.014 164 E CA 0.830 57.189 56.400 -0.069 0.000 0.823 164 E CB -0.108 29.520 29.700 -0.120 0.000 0.736 164 E HN 0.211 nan 8.360 nan 0.000 0.478 165 L N 1.110 122.290 121.223 -0.071 0.000 2.007 165 L HA -0.122 4.218 4.340 0.000 0.000 0.205 165 L C 2.025 178.882 176.870 -0.022 0.000 1.073 165 L CA 1.793 56.600 54.840 -0.055 0.000 0.744 165 L CB -0.476 41.541 42.059 -0.069 0.000 0.898 165 L HN -0.089 nan 8.230 nan 0.000 0.435 166 K N 0.133 120.533 120.400 -0.000 0.000 2.071 166 K HA -0.291 4.029 4.320 0.000 0.000 0.217 166 K C 1.806 178.425 176.600 0.031 0.000 1.054 166 K CA 2.429 58.741 56.287 0.041 0.000 0.937 166 K CB -0.774 31.771 32.500 0.075 0.000 0.719 166 K HN 0.503 nan 8.250 nan 0.000 0.454 167 N N 1.044 119.756 118.700 0.020 0.000 2.084 167 N HA -0.170 4.570 4.740 0.000 0.000 0.190 167 N C 1.684 177.193 175.510 -0.001 0.000 1.030 167 N CA 0.926 53.985 53.050 0.016 0.000 0.849 167 N CB -0.319 38.176 38.487 0.013 0.000 1.012 167 N HN 0.080 nan 8.380 nan 0.000 0.423 168 L N 1.317 122.533 121.223 -0.013 0.000 2.012 168 L HA -0.036 4.304 4.340 0.000 0.000 0.210 168 L C 1.638 178.486 176.870 -0.035 0.000 1.073 168 L CA 1.466 56.291 54.840 -0.023 0.000 0.748 168 L CB -0.766 41.275 42.059 -0.030 0.000 0.891 168 L HN 0.226 nan 8.230 nan 0.000 0.431 169 I N -0.648 119.902 120.570 -0.033 0.000 2.399 169 I HA -0.338 3.833 4.170 0.000 0.000 0.254 169 I C 2.289 178.346 176.117 -0.100 0.000 1.146 169 I CA 1.491 62.760 61.300 -0.052 0.000 1.412 169 I CB -0.311 37.684 38.000 -0.008 0.000 1.076 169 I HN 0.363 nan 8.210 nan 0.000 0.432 170 I N -0.302 120.231 120.570 -0.062 0.000 2.556 170 I HA -0.136 4.034 4.170 0.000 0.000 0.251 170 I C 2.437 178.529 176.117 -0.042 0.000 1.105 170 I CA 0.978 62.237 61.300 -0.068 0.000 1.436 170 I CB -0.712 37.306 38.000 0.031 0.000 1.139 170 I HN 0.142 nan 8.210 nan 0.000 0.438 171 T N 0.538 115.082 114.554 -0.016 0.000 2.760 171 T HA -0.186 4.164 4.350 0.000 0.000 0.269 171 T C 1.788 176.476 174.700 -0.020 0.000 1.047 171 T CA 2.035 64.133 62.100 -0.004 0.000 1.139 171 T CB -0.589 68.277 68.868 -0.004 0.000 0.855 171 T HN 0.336 nan 8.240 nan 0.000 0.471 172 T N 2.805 117.327 114.554 -0.053 0.000 2.590 172 T HA 0.072 4.422 4.350 0.000 0.000 0.257 172 T C 2.025 176.672 174.700 -0.088 0.000 1.080 172 T CA 1.046 63.107 62.100 -0.065 0.000 1.180 172 T CB -0.647 68.173 68.868 -0.079 0.000 0.865 172 T HN 0.297 nan 8.240 nan 0.000 0.403 173 L N 1.249 122.358 121.223 -0.190 0.000 2.151 173 L HA -0.205 4.136 4.340 0.000 0.000 0.215 173 L C 2.053 178.902 176.870 -0.036 0.000 1.084 173 L CA 1.332 56.019 54.840 -0.254 0.000 0.764 173 L CB -1.070 40.501 42.059 -0.813 0.000 0.891 173 L HN 0.254 nan 8.230 nan 0.000 0.435 174 N N -0.033 118.686 118.700 0.033 0.000 2.550 174 N HA -0.101 4.639 4.740 0.000 0.000 0.186 174 N C 1.315 176.866 175.510 0.069 0.000 1.110 174 N CA 0.757 53.887 53.050 0.133 0.000 0.912 174 N CB -0.169 38.389 38.487 0.118 0.000 0.968 174 N HN 0.486 nan 8.380 nan 0.000 0.448 175 N N -0.523 118.195 118.700 0.030 0.000 2.463 175 N HA 0.187 4.927 4.740 0.000 0.000 0.183 175 N C 0.224 175.745 175.510 0.019 0.000 1.064 175 N CA -0.182 52.880 53.050 0.020 0.000 0.879 175 N CB 0.394 38.885 38.487 0.006 0.000 1.148 175 N HN 0.077 nan 8.380 nan 0.000 0.451 176 A N 1.598 124.425 122.820 0.012 0.000 2.547 176 A HA -0.053 4.267 4.320 0.000 0.000 0.233 176 A C 0.308 177.910 177.584 0.030 0.000 1.067 176 A CA 0.450 52.493 52.037 0.012 0.000 0.763 176 A CB 0.149 19.146 19.000 -0.005 0.000 1.007 176 A HN 0.298 nan 8.150 nan 0.000 0.506 177 E N 2.024 122.239 120.200 0.024 0.000 2.731 177 E HA 0.258 4.609 4.350 0.000 0.000 0.220 177 E C -0.698 175.921 176.600 0.031 0.000 1.087 177 E CA -0.548 55.869 56.400 0.028 0.000 1.020 177 E CB 0.007 29.719 29.700 0.020 0.000 1.339 177 E HN 0.551 nan 8.360 nan 0.000 0.444 178 I N 4.539 125.135 120.570 0.044 0.000 2.664 178 I HA -0.011 4.159 4.170 0.000 0.000 0.284 178 I C -0.027 176.113 176.117 0.038 0.000 1.154 178 I CA 0.331 61.659 61.300 0.046 0.000 1.402 178 I CB -0.002 38.043 38.000 0.075 0.000 1.395 178 I HN 0.470 nan 8.210 nan 0.000 0.545 179 I N 7.041 127.628 120.570 0.029 0.000 2.641 179 I HA 0.238 4.409 4.170 0.000 0.000 0.275 179 I C 0.148 176.277 176.117 0.021 0.000 1.129 179 I CA -0.860 60.455 61.300 0.024 0.000 1.094 179 I CB 0.580 38.593 38.000 0.021 0.000 1.232 179 I HN 0.338 nan 8.210 nan 0.000 0.503 180 R N 2.755 123.267 120.500 0.020 0.000 2.489 180 R HA 0.043 4.383 4.340 0.000 0.000 0.287 180 R C 0.303 176.610 176.300 0.013 0.000 1.053 180 R CA -0.253 55.855 56.100 0.013 0.000 1.036 180 R CB 0.165 30.470 30.300 0.010 0.000 0.966 180 R HN 0.467 nan 8.270 nan 0.000 0.432 181 N N 1.137 119.844 118.700 0.011 0.000 2.415 181 N HA -0.023 4.718 4.740 0.000 0.000 0.250 181 N C 0.424 175.944 175.510 0.016 0.000 1.127 181 N CA 0.346 53.406 53.050 0.017 0.000 0.945 181 N CB 0.780 39.279 38.487 0.021 0.000 1.196 181 N HN 0.481 nan 8.380 nan 0.000 0.499 182 T N 1.959 116.528 114.554 0.024 0.000 3.018 182 T HA 0.125 4.475 4.350 0.000 0.000 0.246 182 T C 1.018 175.747 174.700 0.048 0.000 1.026 182 T CA 0.540 62.658 62.100 0.030 0.000 1.081 182 T CB 0.062 68.943 68.868 0.023 0.000 0.970 182 T HN 0.464 nan 8.240 nan 0.000 0.475 183 E N 2.177 122.406 120.200 0.049 0.000 2.058 183 E HA -0.034 4.316 4.350 0.000 0.000 0.194 183 E C 1.359 178.017 176.600 0.095 0.000 0.997 183 E CA 1.027 57.463 56.400 0.061 0.000 0.801 183 E CB -0.274 29.457 29.700 0.051 0.000 0.746 183 E HN 0.635 nan 8.360 nan 0.000 0.450 184 S N 0.018 115.787 115.700 0.115 0.000 2.587 184 S HA -0.170 4.300 4.470 0.000 0.000 0.257 184 S C 0.854 175.619 174.600 0.275 0.000 1.397 184 S CA -0.048 58.279 58.200 0.211 0.000 0.983 184 S CB -0.175 63.173 63.200 0.247 0.000 0.885 184 S HN 0.327 nan 8.310 nan 0.000 0.556 185 Y N -0.336 119.996 120.300 0.055 0.000 2.676 185 Y HA 0.398 4.948 4.550 0.000 0.000 0.488 185 Y C 0.277 176.260 175.900 0.138 0.000 1.324 185 Y CA -1.028 57.124 58.100 0.087 0.000 2.129 185 Y CB -0.146 38.357 38.460 0.072 0.000 1.768 185 Y HN 0.594 nan 8.280 nan 0.000 0.708 186 F N 1.635 121.431 119.950 -0.257 0.000 2.382 186 F HA 0.448 4.975 4.527 0.000 0.000 0.361 186 F C -0.618 174.854 175.800 -0.545 0.000 1.109 186 F CA -1.275 56.513 58.000 -0.354 0.000 1.031 186 F CB 0.852 39.777 39.000 -0.124 0.000 1.234 186 F HN 0.420 nan 8.300 nan 0.000 0.445 187 K N 7.862 127.489 120.400 -1.287 0.000 2.221 187 K HA 0.641 4.961 4.320 0.000 0.000 0.258 187 K C -1.450 174.536 176.600 -1.022 0.000 0.944 187 K CA -0.892 54.797 56.287 -0.996 0.000 0.823 187 K CB 1.553 33.629 32.500 -0.707 0.000 1.113 187 K HN 0.897 nan 8.250 nan 0.000 0.431 188 M N 6.657 125.842 119.600 -0.691 0.000 2.310 188 M HA 0.280 4.760 4.480 0.000 0.000 0.242 188 M C -2.844 173.341 176.300 -0.192 0.000 1.000 188 M CA -1.372 53.659 55.300 -0.447 0.000 0.970 188 M CB 2.151 34.489 32.600 -0.437 0.000 2.191 188 M HN 0.370 nan 8.290 nan 0.000 0.470 189 P HA 0.365 nan 4.420 nan 0.000 0.277 189 P C -1.410 175.867 177.300 -0.040 0.000 1.240 189 P CA -0.378 62.679 63.100 -0.071 0.000 0.798 189 P CB 1.124 32.782 31.700 -0.069 0.000 0.979 190 L N 2.472 123.682 121.223 -0.021 0.000 2.313 190 L HA 0.322 4.662 4.340 0.000 0.000 0.283 190 L C 0.788 177.640 176.870 -0.030 0.000 1.013 190 L CA -0.260 54.579 54.840 -0.002 0.000 0.816 190 L CB 1.350 43.415 42.059 0.010 0.000 1.236 190 L HN 0.359 nan 8.230 nan 0.000 0.419 191 D N -1.218 119.157 120.400 -0.042 0.000 2.474 191 D HA 0.118 4.758 4.640 0.000 0.000 0.213 191 D C -0.173 175.906 176.300 -0.368 0.000 1.120 191 D CA 0.013 53.901 54.000 -0.186 0.000 0.836 191 D CB 0.357 41.032 40.800 -0.208 0.000 1.019 191 D HN 0.481 nan 8.370 nan 0.000 0.507 192 H N -0.552 118.570 119.070 0.085 0.000 3.099 192 H HA 0.702 5.258 4.556 0.000 0.000 0.342 192 H C -1.321 174.059 175.328 0.086 0.000 1.054 192 H CA -0.790 55.325 56.048 0.111 0.000 1.328 192 H CB 2.040 31.901 29.762 0.165 0.000 1.876 192 H HN 0.192 nan 8.280 nan 0.000 0.495 193 A N 2.553 125.498 122.820 0.209 0.000 2.527 193 A HA 0.870 5.190 4.320 0.000 0.000 0.293 193 A C -1.651 176.041 177.584 0.181 0.000 1.117 193 A CA -0.750 51.330 52.037 0.072 0.000 0.723 193 A CB 1.472 20.475 19.000 0.005 0.000 1.313 193 A HN 0.563 nan 8.150 nan 0.000 0.411 194 F N -1.464 118.505 119.950 0.032 0.000 2.719 194 F HA 0.848 5.375 4.527 0.000 0.000 0.309 194 F C -3.374 172.428 175.800 0.004 0.000 1.138 194 F CA -2.251 55.758 58.000 0.015 0.000 0.943 194 F CB 1.597 40.601 39.000 0.007 0.000 1.304 194 F HN 0.373 nan 8.300 nan 0.000 0.445 195 P HA 0.540 nan 4.420 nan 0.000 0.299 195 P C -1.211 176.229 177.300 0.234 0.000 1.323 195 P CA -0.380 62.824 63.100 0.173 0.000 0.896 195 P CB 2.686 34.447 31.700 0.101 0.000 1.081 196 I N 3.558 124.208 120.570 0.134 0.000 2.307 196 I HA 0.228 4.398 4.170 0.000 0.000 0.287 196 I C 1.525 177.680 176.117 0.064 0.000 1.054 196 I CA -0.466 60.906 61.300 0.119 0.000 1.218 196 I CB 0.588 38.640 38.000 0.087 0.000 1.398 196 I HN 0.146 nan 8.210 nan 0.000 0.475 197 K N 4.133 124.568 120.400 0.057 0.000 2.265 197 K HA -0.228 4.092 4.320 0.000 0.000 0.210 197 K C 1.411 178.025 176.600 0.024 0.000 1.036 197 K CA 1.992 58.300 56.287 0.035 0.000 0.934 197 K CB -0.414 32.102 32.500 0.026 0.000 0.765 197 K HN 0.908 nan 8.250 nan 0.000 0.485 198 G N -3.457 105.356 108.800 0.022 0.000 5.129 198 G HA2 0.497 4.457 3.960 0.000 0.000 0.253 198 G HA3 0.497 4.457 3.960 0.000 0.000 0.253 198 G C 0.363 175.270 174.900 0.011 0.000 0.912 198 G CA 0.329 45.437 45.100 0.013 0.000 0.729 198 G HN 0.284 nan 8.290 nan 0.000 0.373 199 A N -0.989 121.839 122.820 0.013 0.000 2.066 199 A HA 0.803 5.123 4.320 0.000 0.000 0.198 199 A C 1.216 178.799 177.584 -0.002 0.000 1.405 199 A CA 1.417 53.458 52.037 0.008 0.000 0.973 199 A CB 0.493 19.501 19.000 0.015 0.000 1.026 199 A HN 1.634 nan 8.150 nan 0.000 0.474 200 G N -1.772 107.026 108.800 -0.003 0.000 2.564 200 G HA2 0.422 4.382 3.960 0.000 0.000 0.139 200 G HA3 0.422 4.382 3.960 0.000 0.000 0.139 200 G C -1.098 173.783 174.900 -0.031 0.000 1.147 200 G CA 0.394 45.482 45.100 -0.020 0.000 1.031 200 G HN 0.487 nan 8.290 nan 0.000 0.482 201 T N -0.084 114.428 114.554 -0.069 0.000 2.952 201 T HA 0.601 4.951 4.350 0.000 0.000 0.305 201 T C -1.051 173.516 174.700 -0.221 0.000 1.064 201 T CA -0.281 61.750 62.100 -0.115 0.000 1.008 201 T CB 2.182 70.999 68.868 -0.084 0.000 1.078 201 T HN 0.654 nan 8.240 nan 0.000 0.459 202 V N 4.060 123.697 119.914 -0.461 0.000 2.427 202 V HA 0.727 4.848 4.120 0.000 0.000 0.286 202 V C 0.072 175.857 176.094 -0.514 0.000 1.034 202 V CA -0.437 61.473 62.300 -0.649 0.000 0.893 202 V CB 1.450 32.412 31.823 -1.434 0.000 0.982 202 V HN 0.782 nan 8.190 nan 0.000 0.452 203 V N 2.393 122.155 119.914 -0.253 0.000 3.074 203 V HA 1.020 5.140 4.120 0.000 0.000 0.314 203 V C -0.360 175.735 176.094 0.003 0.000 1.117 203 V CA -0.498 61.744 62.300 -0.097 0.000 1.014 203 V CB 2.293 34.093 31.823 -0.039 0.000 1.057 203 V HN 0.906 nan 8.190 nan 0.000 0.438 204 T N -0.840 113.780 114.554 0.111 0.000 2.900 204 T HA 0.979 5.329 4.350 0.000 0.000 0.303 204 T C -0.066 174.743 174.700 0.181 0.000 1.142 204 T CA 0.003 62.248 62.100 0.241 0.000 1.007 204 T CB 1.532 70.656 68.868 0.427 0.000 1.156 204 T HN 1.941 nan 8.240 nan 0.000 0.490 205 G N -0.008 108.885 108.800 0.156 0.000 2.604 205 G HA2 0.625 4.585 3.960 0.000 0.000 0.242 205 G HA3 0.625 4.585 3.960 0.000 0.000 0.242 205 G C -1.417 173.483 174.900 0.001 0.000 1.208 205 G CA -0.642 44.491 45.100 0.056 0.000 0.912 205 G HN 0.921 nan 8.290 nan 0.000 0.502 206 T N 0.931 115.472 114.554 -0.022 0.000 3.842 206 T HA 0.292 4.642 4.350 0.000 0.000 0.336 206 T C -0.263 174.405 174.700 -0.054 0.000 0.900 206 T CA -0.366 61.712 62.100 -0.036 0.000 1.022 206 T CB 0.550 69.378 68.868 -0.066 0.000 1.068 206 T HN 0.551 nan 8.240 nan 0.000 0.464 207 I N 4.103 124.655 120.570 -0.031 0.000 2.948 207 I HA -0.074 4.096 4.170 0.000 0.000 0.284 207 I C 1.909 177.949 176.117 -0.128 0.000 1.181 207 I CA 0.269 61.517 61.300 -0.088 0.000 1.372 207 I CB -0.101 37.918 38.000 0.031 0.000 1.443 207 I HN 0.688 nan 8.210 nan 0.000 0.554 208 N N 6.262 124.839 118.700 -0.205 0.000 2.013 208 N HA -0.128 4.612 4.740 0.000 0.000 0.195 208 N C 0.332 175.755 175.510 -0.145 0.000 1.051 208 N CA 1.462 54.415 53.050 -0.161 0.000 0.851 208 N CB 0.225 38.602 38.487 -0.183 0.000 1.044 208 N HN 0.635 nan 8.380 nan 0.000 0.422 209 K N -1.177 119.084 120.400 -0.232 0.000 2.546 209 K HA 0.589 4.909 4.320 0.000 0.000 0.264 209 K C -0.637 175.841 176.600 -0.203 0.000 0.937 209 K CA -0.735 55.456 56.287 -0.161 0.000 0.833 209 K CB 2.628 35.062 32.500 -0.111 0.000 1.378 209 K HN 0.201 nan 8.250 nan 0.000 0.432 210 G N 1.055 109.838 108.800 -0.028 0.000 2.462 210 G HA2 0.067 4.027 3.960 0.000 0.000 0.685 210 G HA3 0.067 4.027 3.960 0.000 0.000 0.685 210 G C -1.346 173.686 174.900 0.220 0.000 1.295 210 G CA -0.806 44.361 45.100 0.113 0.000 0.941 210 G HN 0.580 nan 8.290 nan 0.000 0.554 211 I N -0.264 120.430 120.570 0.206 0.000 2.785 211 I HA 0.669 4.839 4.170 0.000 0.000 0.302 211 I C 0.079 176.138 176.117 -0.096 0.000 1.069 211 I CA -1.342 60.006 61.300 0.079 0.000 1.045 211 I CB 2.262 40.272 38.000 0.017 0.000 1.236 211 I HN 0.653 nan 8.210 nan 0.000 0.429 212 V N 2.482 122.283 119.914 -0.188 0.000 2.760 212 V HA 0.592 4.712 4.120 0.000 0.000 0.309 212 V C -0.695 175.278 176.094 -0.202 0.000 1.077 212 V CA -0.896 61.182 62.300 -0.370 0.000 0.910 212 V CB 1.796 33.258 31.823 -0.603 0.000 1.008 212 V HN 0.676 nan 8.190 nan 0.000 0.424 213 K N 1.700 121.989 120.400 -0.184 0.000 2.400 213 K HA 0.762 5.082 4.320 0.000 0.000 0.246 213 K C -1.139 175.397 176.600 -0.107 0.000 0.995 213 K CA -1.026 55.193 56.287 -0.114 0.000 0.840 213 K CB 2.852 35.301 32.500 -0.084 0.000 1.293 213 K HN 0.515 nan 8.250 nan 0.000 0.445 214 V N 1.571 121.442 119.914 -0.071 0.000 2.637 214 V HA 0.220 4.340 4.120 0.000 0.000 0.296 214 V C 1.212 177.272 176.094 -0.057 0.000 1.046 214 V CA 1.495 63.760 62.300 -0.058 0.000 1.066 214 V CB 0.278 32.079 31.823 -0.036 0.000 0.968 214 V HN 1.181 nan 8.190 nan 0.000 0.483 215 G N 4.207 112.973 108.800 -0.057 0.000 2.953 215 G HA2 -0.190 3.771 3.960 0.000 0.000 0.201 215 G HA3 -0.190 3.771 3.960 0.000 0.000 0.201 215 G C -0.146 174.719 174.900 -0.059 0.000 1.501 215 G CA -0.139 44.932 45.100 -0.048 0.000 1.094 215 G HN 0.750 nan 8.290 nan 0.000 0.555 216 D N 2.136 122.488 120.400 -0.079 0.000 2.795 216 D HA 0.346 4.986 4.640 0.000 0.000 0.221 216 D C 0.442 176.695 176.300 -0.079 0.000 1.108 216 D CA 1.226 55.172 54.000 -0.090 0.000 0.832 216 D CB 0.529 41.239 40.800 -0.150 0.000 1.183 216 D HN 0.598 nan 8.370 nan 0.000 0.503 217 E N 2.130 122.298 120.200 -0.052 0.000 2.145 217 E HA 0.409 4.759 4.350 0.000 0.000 0.270 217 E C -1.036 175.553 176.600 -0.018 0.000 0.906 217 E CA -0.627 55.753 56.400 -0.033 0.000 0.761 217 E CB 0.555 30.244 29.700 -0.018 0.000 1.116 217 E HN 0.356 nan 8.360 nan 0.000 0.408 218 L N 2.955 124.173 121.223 -0.008 0.000 2.606 218 L HA 0.644 4.984 4.340 0.000 0.000 0.255 218 L C -0.436 176.461 176.870 0.044 0.000 1.501 218 L CA -0.954 53.908 54.840 0.036 0.000 1.593 218 L CB 0.389 42.486 42.059 0.064 0.000 2.049 218 L HN 0.464 nan 8.230 nan 0.000 0.576 219 K N -0.657 119.786 120.400 0.072 0.000 2.546 219 K HA 0.664 4.984 4.320 0.000 0.000 0.264 219 K C -1.202 175.437 176.600 0.065 0.000 0.937 219 K CA -1.004 55.315 56.287 0.054 0.000 0.833 219 K CB 2.053 34.582 32.500 0.047 0.000 1.378 219 K HN 0.418 nan 8.250 nan 0.000 0.432 220 V N 0.576 120.515 119.914 0.041 0.000 2.649 220 V HA 0.182 4.302 4.120 0.000 0.000 0.292 220 V C 0.836 176.951 176.094 0.034 0.000 1.055 220 V CA -0.788 61.533 62.300 0.036 0.000 1.023 220 V CB 0.976 32.807 31.823 0.012 0.000 0.992 220 V HN 0.849 nan 8.190 nan 0.000 0.480 221 L N 3.864 125.109 121.223 0.036 0.000 2.194 221 L HA 0.263 4.603 4.340 0.000 0.000 0.197 221 L C -0.051 176.834 176.870 0.026 0.000 1.106 221 L CA 1.362 56.223 54.840 0.034 0.000 0.785 221 L CB -1.734 40.351 42.059 0.043 0.000 0.960 221 L HN 0.515 nan 8.230 nan 0.000 0.465 222 P HA -0.220 nan 4.420 nan 0.000 0.226 222 P C 0.245 177.564 177.300 0.033 0.000 1.154 222 P CA 1.548 64.667 63.100 0.031 0.000 0.901 222 P CB 0.144 31.874 31.700 0.049 0.000 0.788 223 I N -1.114 119.473 120.570 0.028 0.000 2.411 223 I HA 0.172 4.342 4.170 0.000 0.000 0.284 223 I C 0.072 176.197 176.117 0.013 0.000 1.012 223 I CA -1.413 59.900 61.300 0.021 0.000 1.119 223 I CB 0.677 38.684 38.000 0.011 0.000 1.261 223 I HN -0.147 nan 8.210 nan 0.000 0.448 224 N N 7.801 126.509 118.700 0.014 0.000 2.497 224 N HA 0.444 5.184 4.740 0.000 0.000 0.268 224 N C -0.989 174.526 175.510 0.009 0.000 1.171 224 N CA 0.106 53.165 53.050 0.014 0.000 0.948 224 N CB 0.619 39.115 38.487 0.014 0.000 1.069 224 N HN 0.453 nan 8.380 nan 0.000 0.460 225 M N 2.571 122.177 119.600 0.009 0.000 2.355 225 M HA 0.084 4.564 4.480 0.000 0.000 0.232 225 M C -0.634 175.671 176.300 0.008 0.000 0.988 225 M CA -0.758 54.544 55.300 0.004 0.000 0.931 225 M CB 1.543 34.140 32.600 -0.006 0.000 2.294 225 M HN 0.557 nan 8.290 nan 0.000 0.459 226 S N 1.968 117.673 115.700 0.008 0.000 2.589 226 S HA 0.758 5.228 4.470 0.000 0.000 0.265 226 S C 0.129 174.730 174.600 0.002 0.000 1.342 226 S CA -0.031 58.175 58.200 0.010 0.000 1.005 226 S CB 0.922 64.127 63.200 0.008 0.000 0.909 226 S HN 0.736 nan 8.310 nan 0.000 0.555 227 T N -1.540 113.014 114.554 0.000 0.000 2.830 227 T HA 0.510 4.860 4.350 0.000 0.000 0.322 227 T C -1.368 173.322 174.700 -0.016 0.000 1.501 227 T CA -1.075 61.020 62.100 -0.009 0.000 1.036 227 T CB 1.435 70.298 68.868 -0.009 0.000 1.379 227 T HN 0.813 nan 8.240 nan 0.000 0.493 228 K N 1.172 121.558 120.400 -0.023 0.000 2.292 228 K HA 0.631 4.951 4.320 0.000 0.000 0.257 228 K C -0.862 175.714 176.600 -0.039 0.000 0.940 228 K CA -0.870 55.398 56.287 -0.031 0.000 0.811 228 K CB 1.674 34.158 32.500 -0.026 0.000 1.120 228 K HN 0.524 nan 8.250 nan 0.000 0.428 229 V N 6.239 126.121 119.914 -0.055 0.000 2.381 229 V HA 0.067 4.187 4.120 0.000 0.000 0.257 229 V C 1.481 177.547 176.094 -0.047 0.000 1.057 229 V CA -0.132 62.133 62.300 -0.060 0.000 1.013 229 V CB 0.531 32.299 31.823 -0.093 0.000 1.069 229 V HN 0.756 nan 8.190 nan 0.000 0.484 230 R N 2.412 122.890 120.500 -0.037 0.000 2.093 230 R HA 0.102 4.442 4.340 0.000 0.000 0.224 230 R C 0.855 177.140 176.300 -0.024 0.000 1.101 230 R CA 0.810 56.892 56.100 -0.029 0.000 0.979 230 R CB 0.408 30.694 30.300 -0.025 0.000 0.877 230 R HN 0.658 nan 8.270 nan 0.000 0.441 231 S N -0.849 114.837 115.700 -0.024 0.000 2.550 231 S HA 0.612 5.082 4.470 0.000 0.000 0.270 231 S C -1.326 173.271 174.600 -0.006 0.000 1.145 231 S CA -0.781 57.411 58.200 -0.013 0.000 0.852 231 S CB 1.236 64.432 63.200 -0.007 0.000 1.119 231 S HN 0.070 nan 8.310 nan 0.000 0.465 232 I N 3.060 123.636 120.570 0.010 0.000 2.534 232 I HA 0.434 4.604 4.170 0.000 0.000 0.288 232 I C -0.655 175.505 176.117 0.072 0.000 1.077 232 I CA -0.541 60.780 61.300 0.034 0.000 1.051 232 I CB 2.111 40.123 38.000 0.021 0.000 1.234 232 I HN 0.691 nan 8.210 nan 0.000 0.425 233 Q N 6.141 126.003 119.800 0.103 0.000 2.342 233 Q HA 0.546 4.886 4.340 0.000 0.000 0.267 233 Q C -1.967 174.187 176.000 0.256 0.000 1.038 233 Q CA -0.633 55.254 55.803 0.140 0.000 0.832 233 Q CB 2.425 31.209 28.738 0.077 0.000 1.323 233 Q HN 0.574 nan 8.270 nan 0.000 0.448 234 Y N 4.597 124.971 120.300 0.123 0.000 2.362 234 Y HA 0.348 4.898 4.550 0.000 0.000 0.326 234 Y C -1.563 174.484 175.900 0.245 0.000 1.083 234 Y CA -1.139 57.062 58.100 0.170 0.000 1.073 234 Y CB 0.969 39.514 38.460 0.141 0.000 1.211 234 Y HN 0.873 nan 8.280 nan 0.000 0.433 235 F N 6.731 126.415 119.950 -0.444 0.000 2.576 235 F HA -0.314 4.213 4.527 0.000 0.000 0.316 235 F C 0.714 176.413 175.800 -0.168 0.000 1.063 235 F CA 1.075 58.821 58.000 -0.425 0.000 1.093 235 F CB -0.078 38.471 39.000 -0.752 0.000 1.399 235 F HN 0.764 nan 8.300 nan 0.000 0.819 236 K N 0.426 120.880 120.400 0.090 0.000 3.034 236 K HA -0.257 4.063 4.320 0.000 0.000 0.255 236 K C -0.425 176.223 176.600 0.081 0.000 0.903 236 K CA 1.344 57.678 56.287 0.079 0.000 0.667 236 K CB -0.872 31.688 32.500 0.099 0.000 1.335 236 K HN 0.484 nan 8.250 nan 0.000 0.479 237 E N 0.043 120.299 120.200 0.094 0.000 2.343 237 E HA 0.133 4.483 4.350 0.000 0.000 0.286 237 E C -0.801 175.861 176.600 0.103 0.000 0.915 237 E CA -0.445 56.004 56.400 0.083 0.000 0.784 237 E CB 1.969 31.714 29.700 0.076 0.000 1.251 237 E HN 0.112 nan 8.360 nan 0.000 0.407 238 S N 1.269 117.013 115.700 0.073 0.000 2.587 238 S HA 0.499 4.969 4.470 0.000 0.000 0.260 238 S C 0.300 174.949 174.600 0.081 0.000 1.353 238 S CA -0.028 58.215 58.200 0.072 0.000 0.995 238 S CB 0.513 63.739 63.200 0.044 0.000 0.912 238 S HN 0.430 nan 8.310 nan 0.000 0.568 239 V N 0.763 120.718 119.914 0.069 0.000 3.130 239 V HA 0.590 4.710 4.120 0.000 0.000 0.308 239 V C -0.136 175.970 176.094 0.020 0.000 1.413 239 V CA -0.885 61.446 62.300 0.052 0.000 1.053 239 V CB 1.765 33.629 31.823 0.068 0.000 1.075 239 V HN 0.796 nan 8.190 nan 0.000 0.465 240 M N 0.443 120.044 119.600 0.001 0.000 2.279 240 M HA 0.510 4.990 4.480 0.000 0.000 0.306 240 M C 0.133 176.412 176.300 -0.035 0.000 0.965 240 M CA 0.528 55.819 55.300 -0.015 0.000 1.038 240 M CB 0.307 32.898 32.600 -0.014 0.000 1.636 240 M HN 1.038 nan 8.290 nan 0.000 0.574 241 E N 0.486 120.662 120.200 -0.040 0.000 2.481 241 E HA 0.555 4.905 4.350 0.000 0.000 0.301 241 E C -2.030 174.524 176.600 -0.076 0.000 0.948 241 E CA -0.263 56.100 56.400 -0.063 0.000 0.804 241 E CB 1.809 31.473 29.700 -0.060 0.000 1.265 241 E HN 0.087 nan 8.360 nan 0.000 0.406 242 A N 3.789 126.561 122.820 -0.080 0.000 2.355 242 A HA 0.765 5.085 4.320 0.000 0.000 0.324 242 A C -0.762 176.792 177.584 -0.050 0.000 1.117 242 A CA -0.675 51.305 52.037 -0.095 0.000 0.785 242 A CB 1.534 20.501 19.000 -0.056 0.000 1.254 242 A HN 0.549 nan 8.150 nan 0.000 0.453 243 K N 0.323 120.683 120.400 -0.068 0.000 2.531 243 K HA 0.779 5.099 4.320 0.000 0.000 0.265 243 K C 0.273 176.880 176.600 0.012 0.000 1.045 243 K CA 0.029 56.308 56.287 -0.013 0.000 1.040 243 K CB 0.935 33.412 32.500 -0.038 0.000 1.436 243 K HN 0.887 nan 8.250 nan 0.000 0.571 244 A N -0.368 122.457 122.820 0.009 0.000 2.340 244 A HA 0.518 4.838 4.320 0.000 0.000 0.268 244 A C 0.917 178.494 177.584 -0.010 0.000 1.100 244 A CA 0.552 52.585 52.037 -0.006 0.000 0.803 244 A CB -0.421 18.568 19.000 -0.019 0.000 1.043 244 A HN 0.765 nan 8.150 nan 0.000 0.488 245 G N 0.969 109.764 108.800 -0.008 0.000 2.358 245 G HA2 -0.197 3.764 3.960 0.000 0.000 0.224 245 G HA3 -0.197 3.764 3.960 0.000 0.000 0.224 245 G C -0.053 174.872 174.900 0.041 0.000 1.073 245 G CA 0.195 45.303 45.100 0.013 0.000 0.635 245 G HN 0.838 nan 8.290 nan 0.000 0.509 246 D N 1.584 121.997 120.400 0.022 0.000 2.383 246 D HA 0.341 4.982 4.640 0.000 0.000 0.252 246 D C 0.713 177.096 176.300 0.137 0.000 1.166 246 D CA 0.071 54.123 54.000 0.087 0.000 0.879 246 D CB 1.253 41.904 40.800 -0.249 0.000 1.164 246 D HN 0.585 nan 8.370 nan 0.000 0.462 247 R N 2.114 122.717 120.500 0.173 0.000 2.254 247 R HA 0.358 4.698 4.340 0.000 0.000 0.318 247 R C -0.117 176.262 176.300 0.131 0.000 1.031 247 R CA -0.536 55.565 56.100 0.002 0.000 0.905 247 R CB 0.643 30.793 30.300 -0.250 0.000 1.050 247 R HN 0.350 nan 8.270 nan 0.000 0.456 248 V N 1.069 121.099 119.914 0.194 0.000 3.624 248 V HA 0.898 5.018 4.120 0.000 0.000 0.297 248 V C -0.015 176.372 176.094 0.488 0.000 1.319 248 V CA -0.557 61.962 62.300 0.365 0.000 0.990 248 V CB 1.459 33.443 31.823 0.269 0.000 1.247 248 V HN 0.796 nan 8.190 nan 0.000 0.476 249 G N 0.317 109.300 108.800 0.304 0.000 2.513 249 G HA2 0.614 4.574 3.960 0.000 0.000 0.282 249 G HA3 0.614 4.574 3.960 0.000 0.000 0.282 249 G C -1.243 173.702 174.900 0.074 0.000 1.397 249 G CA -0.589 44.613 45.100 0.170 0.000 1.291 249 G HN 0.583 nan 8.290 nan 0.000 0.596 250 M N 1.383 121.003 119.600 0.034 0.000 2.528 250 M HA 0.691 5.171 4.480 0.000 0.000 0.318 250 M C 0.241 176.502 176.300 -0.066 0.000 1.195 250 M CA -0.706 54.591 55.300 -0.004 0.000 1.000 250 M CB 2.433 35.039 32.600 0.011 0.000 1.615 250 M HN 0.576 nan 8.290 nan 0.000 0.469 251 A N 3.904 126.692 122.820 -0.053 0.000 2.431 251 A HA 0.621 4.941 4.320 0.000 0.000 0.318 251 A C -0.831 176.720 177.584 -0.055 0.000 1.330 251 A CA -0.663 51.332 52.037 -0.069 0.000 0.804 251 A CB 0.141 19.114 19.000 -0.044 0.000 1.135 251 A HN 0.699 nan 8.150 nan 0.000 0.483 252 I N -0.229 120.304 120.570 -0.062 0.000 2.910 252 I HA 0.739 4.909 4.170 0.000 0.000 0.310 252 I C -0.677 175.413 176.117 -0.045 0.000 1.043 252 I CA -1.030 60.242 61.300 -0.047 0.000 1.053 252 I CB 1.793 39.770 38.000 -0.039 0.000 1.242 252 I HN 0.733 nan 8.210 nan 0.000 0.452 253 Q N 2.200 121.980 119.800 -0.033 0.000 2.323 253 Q HA 0.674 5.014 4.340 0.000 0.000 0.271 253 Q C -0.258 175.728 176.000 -0.023 0.000 1.048 253 Q CA -0.556 55.231 55.803 -0.028 0.000 0.792 253 Q CB 2.079 30.804 28.738 -0.022 0.000 1.280 253 Q HN 1.348 nan 8.270 nan 0.000 0.441 254 G N 0.574 109.361 108.800 -0.022 0.000 2.223 254 G HA2 0.103 4.063 3.960 0.000 0.000 0.200 254 G HA3 0.103 4.063 3.960 0.000 0.000 0.200 254 G C -0.823 174.065 174.900 -0.021 0.000 1.061 254 G CA -0.047 45.043 45.100 -0.018 0.000 0.790 254 G HN 1.282 nan 8.290 nan 0.000 0.498 255 V N 0.197 120.095 119.914 -0.027 0.000 2.874 255 V HA 0.336 4.456 4.120 0.000 0.000 0.251 255 V C -1.558 174.511 176.094 -0.041 0.000 1.750 255 V CA -0.748 61.531 62.300 -0.034 0.000 0.858 255 V CB 1.232 33.033 31.823 -0.035 0.000 1.228 255 V HN 0.231 nan 8.190 nan 0.000 0.487 256 D N 4.841 125.216 120.400 -0.042 0.000 2.362 256 D HA 0.525 5.165 4.640 0.000 0.000 0.242 256 D C 1.220 177.488 176.300 -0.052 0.000 1.132 256 D CA 0.507 54.484 54.000 -0.038 0.000 0.907 256 D CB 2.090 42.873 40.800 -0.028 0.000 1.195 256 D HN 0.842 nan 8.370 nan 0.000 0.429 257 A N 3.683 126.484 122.820 -0.032 0.000 1.849 257 A HA -0.326 3.994 4.320 0.000 0.000 0.216 257 A C 1.884 179.431 177.584 -0.060 0.000 1.225 257 A CA 2.872 54.894 52.037 -0.026 0.000 0.653 257 A CB -0.897 18.121 19.000 0.029 0.000 0.844 257 A HN 0.810 nan 8.150 nan 0.000 0.453 258 K N 0.006 120.383 120.400 -0.039 0.000 2.229 258 K HA -0.357 3.963 4.320 0.000 0.000 0.211 258 K C 1.386 177.870 176.600 -0.193 0.000 1.044 258 K CA 2.221 58.473 56.287 -0.059 0.000 0.935 258 K CB -0.805 31.682 32.500 -0.021 0.000 0.732 258 K HN 0.843 nan 8.250 nan 0.000 0.478 259 Q N 0.520 120.184 119.800 -0.226 0.000 2.244 259 Q HA 0.275 4.615 4.340 0.000 0.000 0.239 259 Q C -0.423 175.303 176.000 -0.457 0.000 0.890 259 Q CA -0.257 55.321 55.803 -0.375 0.000 0.964 259 Q CB 0.445 29.066 28.738 -0.196 0.000 1.076 259 Q HN 0.167 nan 8.270 nan 0.000 0.447 260 I N 2.163 122.467 120.570 -0.445 0.000 2.420 260 I HA 0.302 4.472 4.170 0.000 0.000 0.282 260 I C -1.108 174.864 176.117 -0.240 0.000 1.019 260 I CA -1.094 60.039 61.300 -0.279 0.000 1.130 260 I CB 0.687 38.616 38.000 -0.118 0.000 1.262 260 I HN 0.171 nan 8.210 nan 0.000 0.454 261 Y N 4.651 124.954 120.300 0.006 0.000 2.323 261 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 261 Y C 1.655 177.551 175.900 -0.006 0.000 1.092 261 Y CA -0.960 57.141 58.100 0.002 0.000 1.150 261 Y CB 0.890 39.351 38.460 0.002 0.000 1.200 261 Y HN 0.493 nan 8.280 nan 0.000 0.472 262 R N 1.375 121.990 120.500 0.192 0.000 2.343 262 R HA -0.179 4.161 4.340 0.000 0.000 0.264 262 R C 0.743 177.073 176.300 0.050 0.000 1.212 262 R CA 1.239 57.383 56.100 0.073 0.000 1.037 262 R CB -0.308 30.015 30.300 0.038 0.000 0.874 262 R HN 0.922 nan 8.270 nan 0.000 0.489 266 L N 4.738 125.968 121.223 0.013 0.000 2.305 266 L HA 0.719 5.059 4.340 0.000 0.000 0.281 266 L C -0.670 176.253 176.870 0.088 0.000 1.085 266 L CA 0.388 55.279 54.840 0.085 0.000 0.813 266 L CB 1.302 43.456 42.059 0.158 0.000 1.157 266 L HN 0.886 nan 8.230 nan 0.000 0.436 267 T N 1.948 116.592 114.554 0.149 0.000 2.896 267 T HA 0.352 4.702 4.350 0.000 0.000 0.297 267 T C -0.173 174.702 174.700 0.291 0.000 1.108 267 T CA -0.525 61.687 62.100 0.186 0.000 1.004 267 T CB 1.736 70.706 68.868 0.170 0.000 1.159 267 T HN 0.753 nan 8.240 nan 0.000 0.499 268 S N 1.538 117.460 115.700 0.370 0.000 2.641 268 S HA 0.192 4.662 4.470 0.000 0.000 0.251 268 S C 1.320 176.040 174.600 0.200 0.000 1.332 268 S CA -0.476 57.887 58.200 0.272 0.000 0.968 268 S CB 0.406 63.782 63.200 0.293 0.000 0.987 268 S HN 0.565 nan 8.310 nan 0.000 0.587 269 K N 1.519 122.000 120.400 0.136 0.000 1.973 269 K HA -0.092 4.228 4.320 0.000 0.000 0.212 269 K C 1.149 177.805 176.600 0.094 0.000 1.047 269 K CA 1.686 58.029 56.287 0.094 0.000 0.937 269 K CB -1.164 31.373 32.500 0.061 0.000 0.721 269 K HN 0.906 nan 8.250 nan 0.000 0.440 270 D N 1.598 122.055 120.400 0.096 0.000 2.826 270 D HA -0.064 4.576 4.640 0.000 0.000 0.247 270 D C -0.033 176.284 176.300 0.030 0.000 1.238 270 D CA 0.116 54.147 54.000 0.053 0.000 0.894 270 D CB -1.082 39.746 40.800 0.048 0.000 1.100 270 D HN -0.124 nan 8.370 nan 0.000 0.453 271 T N 0.215 114.831 114.554 0.102 0.000 2.908 271 T HA -0.036 4.314 4.350 0.000 0.000 0.301 271 T C 1.151 175.731 174.700 -0.201 0.000 1.019 271 T CA 0.119 62.295 62.100 0.126 0.000 1.152 271 T CB 0.664 69.653 68.868 0.202 0.000 0.966 271 T HN 0.161 nan 8.240 nan 0.000 0.540 272 K N 3.439 123.412 120.400 -0.711 0.000 2.186 272 K HA 0.188 4.509 4.320 0.000 0.000 0.202 272 K C 0.756 177.260 176.600 -0.160 0.000 1.052 272 K CA 0.145 56.148 56.287 -0.473 0.000 0.965 272 K CB -0.067 32.030 32.500 -0.672 0.000 0.746 272 K HN 0.569 nan 8.250 nan 0.000 0.457 273 L N 2.604 123.812 121.223 -0.025 0.000 2.667 273 L HA -0.185 4.155 4.340 0.000 0.000 0.296 273 L C 0.198 177.085 176.870 0.027 0.000 1.252 273 L CA 0.858 55.757 54.840 0.097 0.000 0.891 273 L CB -0.060 42.105 42.059 0.176 0.000 1.141 273 L HN 0.242 nan 8.230 nan 0.000 0.501 274 Q N 1.911 121.711 119.800 -0.000 0.000 2.356 274 Q HA 0.368 4.708 4.340 0.000 0.000 0.270 274 Q C -0.876 175.025 176.000 -0.166 0.000 1.058 274 Q CA -0.734 55.008 55.803 -0.100 0.000 0.802 274 Q CB 2.406 31.032 28.738 -0.185 0.000 1.303 274 Q HN 0.553 nan 8.270 nan 0.000 0.444 275 T N 1.547 116.014 114.554 -0.144 0.000 2.832 275 T HA 0.442 4.792 4.350 0.000 0.000 0.296 275 T C -0.200 174.354 174.700 -0.243 0.000 0.968 275 T CA -0.263 61.756 62.100 -0.136 0.000 1.107 275 T CB 0.747 69.568 68.868 -0.078 0.000 0.916 275 T HN 0.251 nan 8.240 nan 0.000 0.517 276 V N 2.025 121.777 119.914 -0.271 0.000 3.087 276 V HA 0.364 4.484 4.120 0.000 0.000 0.306 276 V C 0.287 176.287 176.094 -0.158 0.000 1.187 276 V CA -0.676 61.412 62.300 -0.353 0.000 0.999 276 V CB 2.528 33.838 31.823 -0.855 0.000 1.049 276 V HN 0.964 nan 8.190 nan 0.000 0.431 277 D N 1.034 121.378 120.400 -0.094 0.000 2.479 277 D HA 0.124 4.764 4.640 0.000 0.000 0.221 277 D C -0.092 176.234 176.300 0.044 0.000 1.104 277 D CA 0.174 54.164 54.000 -0.016 0.000 0.849 277 D CB 0.813 41.603 40.800 -0.016 0.000 1.072 277 D HN 0.360 nan 8.370 nan 0.000 0.502 278 K N 1.314 121.761 120.400 0.079 0.000 2.535 278 K HA 0.446 4.766 4.320 0.000 0.000 0.253 278 K C -0.386 176.401 176.600 0.311 0.000 0.953 278 K CA -0.472 55.907 56.287 0.153 0.000 0.863 278 K CB 2.411 34.977 32.500 0.109 0.000 1.111 278 K HN 0.102 nan 8.250 nan 0.000 0.431 279 I N 1.759 122.529 120.570 0.334 0.000 2.509 279 I HA 0.401 4.571 4.170 0.000 0.000 0.293 279 I C -0.421 175.875 176.117 0.297 0.000 1.020 279 I CA -1.425 60.108 61.300 0.388 0.000 1.088 279 I CB 2.298 40.536 38.000 0.397 0.000 1.267 279 I HN 0.039 nan 8.210 nan 0.000 0.430 280 V N 4.890 124.917 119.914 0.187 0.000 2.407 280 V HA 0.795 4.915 4.120 0.000 0.000 0.291 280 V C 0.012 176.235 176.094 0.215 0.000 1.018 280 V CA -0.243 62.173 62.300 0.193 0.000 0.842 280 V CB 1.395 33.318 31.823 0.166 0.000 0.996 280 V HN 0.898 nan 8.190 nan 0.000 0.426 281 A N 4.671 127.678 122.820 0.312 0.000 2.485 281 A HA 0.839 5.159 4.320 0.000 0.000 0.292 281 A C -0.764 176.948 177.584 0.214 0.000 1.147 281 A CA -0.899 51.283 52.037 0.242 0.000 0.750 281 A CB 1.773 20.907 19.000 0.224 0.000 1.331 281 A HN 0.665 nan 8.150 nan 0.000 0.419 282 K N 1.204 121.587 120.400 -0.029 0.000 2.234 282 K HA 0.538 4.858 4.320 0.000 0.000 0.277 282 K C -0.837 175.620 176.600 -0.238 0.000 1.038 282 K CA -0.433 55.632 56.287 -0.370 0.000 0.888 282 K CB 0.362 32.526 32.500 -0.561 0.000 1.091 282 K HN 0.543 nan 8.250 nan 0.000 0.467 283 I N 2.671 123.112 120.570 -0.215 0.000 3.449 283 I HA 0.438 4.608 4.170 0.000 0.000 0.294 283 I C -0.709 175.242 176.117 -0.277 0.000 1.163 283 I CA -1.055 60.126 61.300 -0.200 0.000 1.010 283 I CB 1.624 39.602 38.000 -0.036 0.000 1.307 283 I HN 0.593 nan 8.210 nan 0.000 0.518 284 K N 2.081 122.294 120.400 -0.312 0.000 2.729 284 K HA 0.381 4.701 4.320 0.000 0.000 0.269 284 K C -1.216 175.290 176.600 -0.157 0.000 1.065 284 K CA -0.373 55.763 56.287 -0.253 0.000 1.000 284 K CB 1.142 33.442 32.500 -0.332 0.000 1.283 284 K HN 0.253 nan 8.250 nan 0.000 0.491 285 I N 1.737 122.261 120.570 -0.078 0.000 2.683 285 I HA 0.027 4.197 4.170 0.000 0.000 0.286 285 I C 0.495 176.622 176.117 0.016 0.000 1.175 285 I CA 0.211 61.485 61.300 -0.043 0.000 1.429 285 I CB 0.678 38.684 38.000 0.010 0.000 1.371 285 I HN 0.502 nan 8.210 nan 0.000 0.569 286 S N 5.687 121.414 115.700 0.044 0.000 2.455 286 S HA 0.045 4.515 4.470 0.000 0.000 0.278 286 S C 0.925 175.635 174.600 0.183 0.000 1.216 286 S CA -0.563 57.702 58.200 0.108 0.000 1.055 286 S CB 0.338 63.647 63.200 0.181 0.000 0.939 286 S HN 0.545 nan 8.310 nan 0.000 0.494 287 D N 3.273 123.750 120.400 0.129 0.000 2.653 287 D HA -0.287 4.353 4.640 0.000 0.000 0.199 287 D C 1.541 177.935 176.300 0.157 0.000 1.042 287 D CA 1.701 55.773 54.000 0.120 0.000 0.876 287 D CB -0.381 40.465 40.800 0.076 0.000 1.010 287 D HN 0.625 nan 8.370 nan 0.000 0.473 288 I N -0.465 120.198 120.570 0.155 0.000 2.479 288 I HA -0.230 3.940 4.170 0.000 0.000 0.258 288 I C 0.524 176.761 176.117 0.200 0.000 1.165 288 I CA 0.311 61.701 61.300 0.150 0.000 1.422 288 I CB -0.133 37.954 38.000 0.145 0.000 1.087 288 I HN -0.043 nan 8.210 nan 0.000 0.441 289 F N 2.828 122.840 119.950 0.104 0.000 2.557 289 F HA -0.008 4.519 4.527 0.000 0.000 0.384 289 F C 1.416 177.295 175.800 0.132 0.000 1.057 289 F CA 0.234 58.315 58.000 0.134 0.000 1.169 289 F CB 0.236 39.321 39.000 0.142 0.000 1.070 289 F HN -0.074 nan 8.300 nan 0.000 0.554 290 K N 4.501 124.682 120.400 -0.364 0.000 2.148 290 K HA -0.143 4.177 4.320 0.000 0.000 0.204 290 K C 0.258 176.463 176.600 -0.659 0.000 1.050 290 K CA 1.151 57.199 56.287 -0.399 0.000 0.942 290 K CB -0.113 32.232 32.500 -0.258 0.000 0.724 290 K HN 0.499 nan 8.250 nan 0.000 0.446 291 Y N 0.682 120.250 120.300 -1.220 0.000 2.865 291 Y HA 0.151 4.701 4.550 0.000 0.000 0.404 291 Y C 1.040 176.905 175.900 -0.057 0.000 1.281 291 Y CA -1.043 56.713 58.100 -0.573 0.000 1.502 291 Y CB -0.021 38.212 38.460 -0.379 0.000 1.563 291 Y HN 0.026 nan 8.280 nan 0.000 0.763 292 N N -0.562 118.392 118.700 0.423 0.000 2.853 292 N HA 0.358 5.098 4.740 0.000 0.000 0.258 292 N C -2.381 173.349 175.510 0.366 0.000 1.444 292 N CA -0.473 52.818 53.050 0.401 0.000 0.837 292 N CB 1.805 40.413 38.487 0.202 0.000 1.489 292 N HN 0.560 nan 8.380 nan 0.000 0.529 293 L N 1.417 122.780 121.223 0.234 0.000 2.372 293 L HA 0.377 4.717 4.340 0.000 0.000 0.273 293 L C 0.628 177.559 176.870 0.101 0.000 0.989 293 L CA -0.141 54.792 54.840 0.155 0.000 0.841 293 L CB 1.309 43.435 42.059 0.112 0.000 1.225 293 L HN 0.919 nan 8.230 nan 0.000 0.414 294 T N 2.276 116.881 114.554 0.084 0.000 2.865 294 T HA 0.667 5.017 4.350 0.000 0.000 0.302 294 T C -2.628 172.086 174.700 0.022 0.000 1.078 294 T CA -1.568 60.563 62.100 0.051 0.000 0.942 294 T CB 1.308 70.205 68.868 0.048 0.000 1.387 294 T HN 0.392 nan 8.240 nan 0.000 0.557 295 P HA 0.414 nan 4.420 nan 0.000 0.296 295 P C -0.587 176.697 177.300 -0.027 0.000 1.310 295 P CA -0.463 62.618 63.100 -0.032 0.000 0.900 295 P CB 1.205 32.880 31.700 -0.042 0.000 1.111 296 K N -1.265 119.108 120.400 -0.045 0.000 3.500 296 K HA -0.185 4.135 4.320 0.000 0.000 0.313 296 K C 0.508 177.104 176.600 -0.007 0.000 1.338 296 K CA 0.705 56.973 56.287 -0.031 0.000 0.963 296 K CB -2.110 30.374 32.500 -0.026 0.000 1.267 296 K HN 0.622 nan 8.250 nan 0.000 0.448 297 M N 2.319 121.924 119.600 0.007 0.000 2.238 297 M HA 0.074 4.554 4.480 0.000 0.000 0.350 297 M C 0.030 176.346 176.300 0.027 0.000 1.321 297 M CA 0.634 55.951 55.300 0.028 0.000 1.097 297 M CB 0.556 33.187 32.600 0.052 0.000 1.713 297 M HN -0.112 nan 8.290 nan 0.000 0.455 298 K N 5.498 125.905 120.400 0.012 0.000 2.310 298 K HA 0.373 4.693 4.320 0.000 0.000 0.290 298 K C -0.780 175.803 176.600 -0.028 0.000 1.077 298 K CA -0.136 56.137 56.287 -0.023 0.000 0.922 298 K CB -0.130 32.346 32.500 -0.041 0.000 1.057 298 K HN 0.689 nan 8.250 nan 0.000 0.479 299 V N -0.066 119.824 119.914 -0.039 0.000 3.181 299 V HA 0.491 4.611 4.120 0.000 0.000 0.314 299 V C -0.270 175.729 176.094 -0.157 0.000 1.173 299 V CA -0.882 61.409 62.300 -0.015 0.000 1.052 299 V CB 2.210 34.080 31.823 0.079 0.000 1.123 299 V HN 0.637 nan 8.190 nan 0.000 0.454 300 H N 1.409 120.479 119.070 0.001 0.000 2.718 300 H HA 0.506 5.062 4.556 0.000 0.000 0.295 300 H C -0.565 174.717 175.328 -0.076 0.000 1.051 300 H CA -0.244 55.788 56.048 -0.027 0.000 1.260 300 H CB 1.506 31.259 29.762 -0.015 0.000 1.403 300 H HN 0.564 nan 8.280 nan 0.000 0.488 301 L N 2.871 124.066 121.223 -0.047 0.000 2.461 301 L HA 0.034 4.375 4.340 0.000 0.000 0.272 301 L C 0.442 177.286 176.870 -0.042 0.000 1.197 301 L CA 0.274 55.023 54.840 -0.152 0.000 0.836 301 L CB 0.449 42.351 42.059 -0.261 0.000 1.105 301 L HN 0.566 nan 8.230 nan 0.000 0.477 302 N N 1.857 120.528 118.700 -0.049 0.000 2.746 302 N HA 0.378 5.118 4.740 0.000 0.000 0.250 302 N C -1.293 174.217 175.510 -0.001 0.000 1.146 302 N CA -0.366 52.678 53.050 -0.010 0.000 0.828 302 N CB 1.012 39.502 38.487 0.005 0.000 1.158 302 N HN 0.180 nan 8.380 nan 0.000 0.519 303 V N 1.325 121.237 119.914 -0.002 0.000 2.881 303 V HA 0.769 4.889 4.120 0.000 0.000 0.316 303 V C 1.309 177.417 176.094 0.023 0.000 1.070 303 V CA -0.063 62.250 62.300 0.022 0.000 0.976 303 V CB 1.246 33.086 31.823 0.027 0.000 1.038 303 V HN 0.781 nan 8.190 nan 0.000 0.446 304 G N 2.364 111.185 108.800 0.036 0.000 2.581 304 G HA2 -0.363 3.597 3.960 0.000 0.000 0.289 304 G HA3 -0.363 3.597 3.960 0.000 0.000 0.289 304 G C 0.546 175.441 174.900 -0.008 0.000 1.303 304 G CA 0.929 46.040 45.100 0.017 0.000 0.931 304 G HN 0.942 nan 8.290 nan 0.000 0.555 305 M N 0.280 119.866 119.600 -0.022 0.000 2.618 305 M HA 0.349 4.829 4.480 0.000 0.000 0.240 305 M C 1.058 177.334 176.300 -0.040 0.000 1.123 305 M CA 0.523 55.797 55.300 -0.044 0.000 1.060 305 M CB -0.392 32.177 32.600 -0.051 0.000 1.535 305 M HN 0.414 nan 8.290 nan 0.000 0.507 306 L N -0.821 120.389 121.223 -0.022 0.000 2.751 306 L HA 0.558 4.898 4.340 0.000 0.000 0.241 306 L C -0.180 176.680 176.870 -0.016 0.000 1.146 306 L CA -1.151 53.678 54.840 -0.017 0.000 0.879 306 L CB 0.477 42.533 42.059 -0.005 0.000 1.687 306 L HN -0.098 nan 8.230 nan 0.000 0.527 307 I N 1.518 122.086 120.570 -0.003 0.000 2.605 307 I HA 0.140 4.310 4.170 0.000 0.000 0.268 307 I C -0.800 175.357 176.117 0.065 0.000 1.265 307 I CA -0.406 60.903 61.300 0.015 0.000 1.049 307 I CB 1.719 39.708 38.000 -0.019 0.000 1.329 307 I HN 0.314 nan 8.210 nan 0.000 0.494 308 V N 3.128 123.082 119.914 0.067 0.000 2.539 308 V HA 0.700 4.820 4.120 0.000 0.000 0.292 308 V C -2.581 173.575 176.094 0.104 0.000 1.045 308 V CA -2.089 60.257 62.300 0.078 0.000 0.945 308 V CB 0.932 32.770 31.823 0.026 0.000 0.993 308 V HN 0.265 nan 8.190 nan 0.000 0.464 309 P HA 0.716 nan 4.420 nan 0.000 0.276 309 P C -0.457 176.751 177.300 -0.154 0.000 1.252 309 P CA -0.092 62.838 63.100 -0.284 0.000 0.802 309 P CB 1.162 32.689 31.700 -0.289 0.000 1.035 310 A N 0.021 122.733 122.820 -0.179 0.000 2.540 310 A HA 0.574 4.894 4.320 0.000 0.000 0.291 310 A C -1.558 176.024 177.584 -0.003 0.000 1.083 310 A CA -0.480 51.532 52.037 -0.041 0.000 0.650 310 A CB 0.535 19.547 19.000 0.021 0.000 1.292 310 A HN 0.240 nan 8.150 nan 0.000 0.435 311 V N 0.234 120.179 119.914 0.052 0.000 2.547 311 V HA 0.789 4.909 4.120 0.000 0.000 0.299 311 V C 0.525 176.680 176.094 0.103 0.000 1.040 311 V CA 0.138 62.466 62.300 0.047 0.000 0.913 311 V CB 1.345 33.170 31.823 0.004 0.000 0.992 311 V HN 1.692 nan 8.190 nan 0.000 0.449 312 A N 3.696 126.551 122.820 0.058 0.000 2.380 312 A HA 0.942 5.262 4.320 0.000 0.000 0.315 312 A C -1.192 176.286 177.584 -0.176 0.000 1.101 312 A CA -0.632 51.351 52.037 -0.090 0.000 0.771 312 A CB 2.071 21.098 19.000 0.045 0.000 1.287 312 A HN 0.718 nan 8.150 nan 0.000 0.436 313 V N 3.339 123.055 119.914 -0.330 0.000 2.567 313 V HA 0.472 4.592 4.120 0.000 0.000 0.298 313 V C -2.570 173.318 176.094 -0.343 0.000 1.047 313 V CA -1.088 61.044 62.300 -0.281 0.000 0.880 313 V CB 2.181 33.819 31.823 -0.308 0.000 1.009 313 V HN 0.870 nan 8.190 nan 0.000 0.429 314 P HA 0.595 nan 4.420 nan 0.000 0.286 314 P C -1.180 176.235 177.300 0.191 0.000 1.261 314 P CA -0.362 62.748 63.100 0.017 0.000 0.821 314 P CB 1.246 32.969 31.700 0.039 0.000 1.013 315 F N -1.208 118.716 119.950 -0.044 0.000 2.641 315 F HA 0.691 5.218 4.527 0.000 0.000 0.308 315 F C -0.704 175.099 175.800 0.005 0.000 1.105 315 F CA -1.695 56.279 58.000 -0.043 0.000 0.964 315 F CB 1.776 40.718 39.000 -0.096 0.000 1.294 315 F HN 0.078 nan 8.300 nan 0.000 0.442 316 K N 2.330 122.757 120.400 0.045 0.000 2.118 316 K HA 0.352 4.672 4.320 0.000 0.000 0.267 316 K C -1.092 175.390 176.600 -0.196 0.000 0.991 316 K CA -0.523 55.730 56.287 -0.056 0.000 0.916 316 K CB 1.377 33.871 32.500 -0.009 0.000 1.041 316 K HN 0.577 nan 8.250 nan 0.000 0.455 317 K N 4.531 124.808 120.400 -0.204 0.000 2.404 317 K HA 0.311 4.631 4.320 0.000 0.000 0.257 317 K C -1.380 175.108 176.600 -0.186 0.000 1.026 317 K CA -0.594 55.524 56.287 -0.282 0.000 0.951 317 K CB 0.344 32.635 32.500 -0.349 0.000 1.203 317 K HN 0.490 nan 8.250 nan 0.000 0.446 318 V N 2.095 121.866 119.914 -0.240 0.000 3.093 318 V HA 0.552 4.672 4.120 0.000 0.000 0.320 318 V C 0.063 175.977 176.094 -0.301 0.000 1.093 318 V CA -0.820 61.347 62.300 -0.222 0.000 1.016 318 V CB 2.044 33.727 31.823 -0.233 0.000 1.096 318 V HN 0.677 nan 8.190 nan 0.000 0.452 319 T N 2.056 116.514 114.554 -0.161 0.000 3.009 319 T HA 0.453 4.803 4.350 0.000 0.000 0.346 319 T C -0.458 174.309 174.700 0.112 0.000 1.092 319 T CA -0.025 62.018 62.100 -0.095 0.000 1.080 319 T CB -0.083 68.766 68.868 -0.032 0.000 1.037 319 T HN 0.389 nan 8.240 nan 0.000 0.487 320 F N 3.366 123.306 119.950 -0.016 0.000 2.651 320 F HA 0.304 4.831 4.527 0.000 0.000 0.347 320 F C 1.844 177.640 175.800 -0.006 0.000 1.284 320 F CA -0.453 57.541 58.000 -0.009 0.000 1.175 320 F CB -0.296 38.699 39.000 -0.007 0.000 1.542 320 F HN 0.924 nan 8.300 nan 0.000 0.661 321 G N 3.472 112.379 108.800 0.179 0.000 2.952 321 G HA2 -0.530 3.430 3.960 0.000 0.000 0.346 321 G HA3 -0.530 3.430 3.960 0.000 0.000 0.346 321 G C 1.303 176.246 174.900 0.071 0.000 1.191 321 G CA 1.285 46.441 45.100 0.094 0.000 0.961 321 G HN 0.608 nan 8.290 nan 0.000 0.588 322 K N 0.179 120.621 120.400 0.070 0.000 1.992 322 K HA 0.155 4.475 4.320 0.000 0.000 0.227 322 K C 1.476 178.097 176.600 0.035 0.000 1.016 322 K CA 2.040 58.356 56.287 0.048 0.000 1.059 322 K CB -1.455 31.076 32.500 0.052 0.000 0.752 322 K HN 0.618 nan 8.250 nan 0.000 0.449 323 T N 1.128 115.704 114.554 0.037 0.000 2.847 323 T HA 0.281 4.631 4.350 0.000 0.000 0.279 323 T C -0.748 173.930 174.700 -0.038 0.000 0.984 323 T CA -0.619 61.481 62.100 -0.000 0.000 0.988 323 T CB 0.962 69.831 68.868 0.001 0.000 1.040 323 T HN 0.455 nan 8.240 nan 0.000 0.528 324 E N 0.373 120.515 120.200 -0.096 0.000 2.580 324 E HA 0.334 4.685 4.350 0.000 0.000 0.248 324 E C -0.600 175.866 176.600 -0.224 0.000 1.018 324 E CA -0.780 55.508 56.400 -0.186 0.000 0.775 324 E CB 0.295 29.911 29.700 -0.139 0.000 1.378 324 E HN 0.676 nan 8.360 nan 0.000 0.401 325 E N 1.979 122.000 120.200 -0.297 0.000 2.561 325 E HA 0.445 4.796 4.350 0.000 0.000 0.254 325 E C -0.346 176.093 176.600 -0.267 0.000 1.213 325 E CA -1.148 55.112 56.400 -0.232 0.000 0.995 325 E CB 0.604 30.205 29.700 -0.165 0.000 1.233 325 E HN 0.183 nan 8.360 nan 0.000 0.556 326 N N 1.030 119.630 118.700 -0.167 0.000 2.422 326 N HA 0.230 4.970 4.740 0.000 0.000 0.266 326 N C -0.681 174.804 175.510 -0.042 0.000 1.007 326 N CA -0.314 52.668 53.050 -0.112 0.000 0.941 326 N CB 0.989 39.518 38.487 0.070 0.000 1.115 326 N HN 0.353 nan 8.380 nan 0.000 0.492 327 I N 2.595 123.133 120.570 -0.053 0.000 2.321 327 I HA 0.334 4.504 4.170 0.000 0.000 0.291 327 I C 1.147 177.300 176.117 0.060 0.000 0.998 327 I CA -0.884 60.408 61.300 -0.014 0.000 1.227 327 I CB 0.830 38.817 38.000 -0.021 0.000 1.368 327 I HN 0.432 nan 8.210 nan 0.000 0.466 328 I N 6.050 126.645 120.570 0.042 0.000 3.045 328 I HA 0.020 4.190 4.170 0.000 0.000 0.288 328 I C -0.789 175.356 176.117 0.048 0.000 1.238 328 I CA 0.193 61.519 61.300 0.043 0.000 1.396 328 I CB 0.577 38.568 38.000 -0.015 0.000 1.355 328 I HN 0.316 nan 8.210 nan 0.000 0.601 329 L N 7.078 128.332 121.223 0.052 0.000 2.346 329 L HA 0.346 4.686 4.340 0.000 0.000 0.276 329 L C 0.564 177.449 176.870 0.025 0.000 1.006 329 L CA -0.303 54.565 54.840 0.046 0.000 0.817 329 L CB 1.469 43.569 42.059 0.069 0.000 1.272 329 L HN 0.710 nan 8.230 nan 0.000 0.421 330 N N 1.349 120.063 118.700 0.024 0.000 2.405 330 N HA 0.035 4.775 4.740 0.000 0.000 0.175 330 N C -0.061 175.467 175.510 0.029 0.000 1.051 330 N CA 0.364 53.425 53.050 0.019 0.000 0.899 330 N CB 1.437 39.933 38.487 0.014 0.000 1.000 330 N HN 0.615 nan 8.380 nan 0.000 0.451 331 E N 0.243 120.466 120.200 0.038 0.000 2.363 331 E HA 0.335 4.685 4.350 0.000 0.000 0.281 331 E C -1.745 174.889 176.600 0.057 0.000 0.953 331 E CA -0.683 55.748 56.400 0.051 0.000 0.778 331 E CB 2.174 31.902 29.700 0.046 0.000 1.220 331 E HN -0.129 nan 8.360 nan 0.000 0.431 332 V N 2.123 122.082 119.914 0.075 0.000 2.932 332 V HA 0.820 4.940 4.120 0.000 0.000 0.307 332 V C -0.498 175.661 176.094 0.108 0.000 1.147 332 V CA -0.604 61.740 62.300 0.074 0.000 0.951 332 V CB 1.185 33.047 31.823 0.064 0.000 1.031 332 V HN 0.782 nan 8.190 nan 0.000 0.426 333 I N 0.610 121.241 120.570 0.102 0.000 3.467 333 I HA 0.741 4.911 4.170 0.000 0.000 0.314 333 I C 0.419 176.618 176.117 0.137 0.000 1.177 333 I CA -0.700 60.690 61.300 0.150 0.000 0.943 333 I CB 2.021 40.093 38.000 0.119 0.000 1.338 333 I HN 0.914 nan 8.210 nan 0.000 0.482 334 S N 1.250 117.064 115.700 0.189 0.000 3.361 334 S HA 0.300 4.770 4.470 0.000 0.000 0.396 334 S C 0.737 175.388 174.600 0.084 0.000 1.165 334 S CA 0.344 58.641 58.200 0.161 0.000 1.192 334 S CB -1.166 62.130 63.200 0.160 0.000 0.843 334 S HN 2.237 nan 8.310 nan 0.000 0.528 335 G N 2.656 111.491 108.800 0.059 0.000 2.427 335 G HA2 -0.130 3.831 3.960 0.000 0.000 0.193 335 G HA3 -0.130 3.831 3.960 0.000 0.000 0.193 335 G C -0.647 174.257 174.900 0.007 0.000 1.086 335 G CA -0.484 44.631 45.100 0.025 0.000 0.818 335 G HN 0.852 nan 8.290 nan 0.000 0.490 336 N N 0.239 118.936 118.700 -0.005 0.000 2.235 336 N HA 0.544 5.284 4.740 0.000 0.000 0.293 336 N C -0.255 175.217 175.510 -0.063 0.000 1.083 336 N CA -0.588 52.449 53.050 -0.021 0.000 0.801 336 N CB 1.834 40.322 38.487 0.001 0.000 1.559 336 N HN 0.447 nan 8.380 nan 0.000 0.472 342 F N 0.832 120.768 119.950 -0.023 0.000 2.536 342 F HA 0.499 5.026 4.527 0.000 0.000 0.322 342 F C 0.307 176.106 175.800 -0.001 0.000 1.144 342 F CA -0.123 57.870 58.000 -0.010 0.000 0.924 342 F CB 2.483 41.496 39.000 0.021 0.000 1.181 342 F HN 0.571 nan 8.300 nan 0.000 0.438 343 E N 5.330 125.618 120.200 0.147 0.000 2.102 343 E HA 0.428 4.778 4.350 0.000 0.000 0.263 343 E C -0.923 175.726 176.600 0.082 0.000 0.894 343 E CA -0.669 55.783 56.400 0.085 0.000 0.746 343 E CB 1.571 31.286 29.700 0.025 0.000 1.129 343 E HN 0.532 nan 8.360 nan 0.000 0.416 344 L N 0.475 121.744 121.223 0.076 0.000 2.379 344 L HA 0.424 4.764 4.340 0.000 0.000 0.269 344 L C 0.657 177.538 176.870 0.018 0.000 1.084 344 L CA -0.763 54.101 54.840 0.040 0.000 0.802 344 L CB 0.631 42.710 42.059 0.033 0.000 1.175 344 L HN 0.420 nan 8.230 nan 0.000 0.448 345 E N 0.272 120.474 120.200 0.003 0.000 2.368 345 E HA 0.380 4.730 4.350 0.000 0.000 0.283 345 E C -0.857 175.744 176.600 0.002 0.000 1.476 345 E CA -0.275 56.125 56.400 0.000 0.000 1.786 345 E CB 0.179 29.875 29.700 -0.006 0.000 1.518 345 E HN 0.672 nan 8.360 nan 0.000 0.456 346 E N 0.905 121.107 120.200 0.003 0.000 3.194 346 E HA 0.102 4.452 4.350 0.000 0.000 0.312 346 E C -1.738 174.860 176.600 -0.003 0.000 1.159 346 E CA -0.479 55.921 56.400 -0.001 0.000 0.913 346 E CB 0.464 30.164 29.700 -0.000 0.000 1.131 346 E HN 0.115 nan 8.360 nan 0.000 0.487 347 K N 1.029 121.423 120.400 -0.011 0.000 2.168 347 K HA 0.693 5.013 4.320 0.000 0.000 0.258 347 K C 0.153 176.742 176.600 -0.018 0.000 1.010 347 K CA 0.093 56.366 56.287 -0.022 0.000 0.929 347 K CB 0.909 33.388 32.500 -0.036 0.000 0.998 347 K HN 0.451 nan 8.250 nan 0.000 0.479 348 V N -1.692 118.204 119.914 -0.029 0.000 3.076 348 V HA 0.660 4.780 4.120 0.000 0.000 0.311 348 V C -1.550 174.522 176.094 -0.036 0.000 1.346 348 V CA -1.094 61.197 62.300 -0.016 0.000 1.056 348 V CB 1.359 33.184 31.823 0.004 0.000 1.093 348 V HN 0.380 nan 8.190 nan 0.000 0.468 349 L N 0.885 122.102 121.223 -0.009 0.000 2.323 349 L HA 1.110 5.450 4.340 0.000 0.000 0.265 349 L C 0.027 176.926 176.870 0.048 0.000 1.012 349 L CA 0.177 55.013 54.840 -0.008 0.000 0.820 349 L CB 1.580 43.646 42.059 0.012 0.000 1.334 349 L HN 1.607 nan 8.230 nan 0.000 0.427 350 A N 0.769 123.642 122.820 0.089 0.000 2.612 350 A HA 0.491 4.811 4.320 0.000 0.000 0.301 350 A C -1.286 176.494 177.584 0.326 0.000 0.918 350 A CA -0.822 51.331 52.037 0.194 0.000 0.684 350 A CB 0.382 19.517 19.000 0.225 0.000 1.217 350 A HN 0.690 nan 8.150 nan 0.000 0.392 351 E N 1.597 121.951 120.200 0.257 0.000 2.222 351 E HA 0.640 4.990 4.350 0.000 0.000 0.272 351 E C -0.043 176.641 176.600 0.140 0.000 0.982 351 E CA -0.740 55.805 56.400 0.242 0.000 0.842 351 E CB 1.493 31.276 29.700 0.138 0.000 1.144 351 E HN 1.057 nan 8.360 nan 0.000 0.397 352 V N 1.499 121.435 119.914 0.037 0.000 2.625 352 V HA 0.209 4.329 4.120 0.000 0.000 0.305 352 V C 1.385 177.457 176.094 -0.037 0.000 1.055 352 V CA 1.178 63.404 62.300 -0.124 0.000 1.209 352 V CB -0.596 31.164 31.823 -0.106 0.000 0.877 352 V HN 1.112 nan 8.190 nan 0.000 0.489 353 G N 2.909 111.680 108.800 -0.047 0.000 2.339 353 G HA2 -0.178 3.782 3.960 0.000 0.000 0.209 353 G HA3 -0.178 3.782 3.960 0.000 0.000 0.209 353 G C -0.098 174.811 174.900 0.015 0.000 1.015 353 G CA -0.054 45.040 45.100 -0.010 0.000 0.635 353 G HN 0.708 nan 8.290 nan 0.000 0.499 354 D N 1.989 122.414 120.400 0.041 0.000 2.472 354 D HA 0.368 5.008 4.640 0.000 0.000 0.237 354 D C 1.078 177.407 176.300 0.048 0.000 1.141 354 D CA 0.337 54.378 54.000 0.068 0.000 0.875 354 D CB 0.393 41.253 40.800 0.101 0.000 1.192 354 D HN 0.725 nan 8.370 nan 0.000 0.450 355 R N 0.128 120.667 120.500 0.064 0.000 2.265 355 R HA 0.519 4.859 4.340 0.000 0.000 0.319 355 R C -0.180 176.157 176.300 0.062 0.000 1.006 355 R CA -0.975 55.137 56.100 0.019 0.000 0.880 355 R CB 0.805 31.073 30.300 -0.054 0.000 1.077 355 R HN 0.223 nan 8.270 nan 0.000 0.454 356 V N 1.434 121.359 119.914 0.019 0.000 2.667 356 V HA 0.599 4.719 4.120 0.000 0.000 0.308 356 V C -0.397 175.702 176.094 0.008 0.000 1.048 356 V CA -1.191 61.123 62.300 0.024 0.000 0.928 356 V CB 1.732 33.535 31.823 -0.034 0.000 1.004 356 V HN 0.825 nan 8.190 nan 0.000 0.444 357 L N 5.869 127.122 121.223 0.049 0.000 2.316 357 L HA 0.642 4.982 4.340 0.000 0.000 0.280 357 L C -0.159 176.713 176.870 0.004 0.000 1.006 357 L CA -0.665 54.222 54.840 0.078 0.000 0.836 357 L CB 1.145 43.319 42.059 0.193 0.000 1.221 357 L HN 0.960 nan 8.230 nan 0.000 0.418 358 I N 4.450 125.004 120.570 -0.026 0.000 2.882 358 I HA 0.395 4.565 4.170 0.000 0.000 0.286 358 I C -0.179 175.940 176.117 0.003 0.000 1.139 358 I CA 0.476 61.742 61.300 -0.057 0.000 1.379 358 I CB 1.336 39.328 38.000 -0.014 0.000 1.410 358 I HN 0.852 nan 8.210 nan 0.000 0.594 359 T N 5.529 120.095 114.554 0.019 0.000 3.829 359 T HA 0.222 4.572 4.350 0.000 0.000 0.332 359 T C -0.576 174.170 174.700 0.078 0.000 0.845 359 T CA -0.872 61.252 62.100 0.040 0.000 1.010 359 T CB 0.305 69.202 68.868 0.048 0.000 1.051 359 T HN 0.809 nan 8.240 nan 0.000 0.465 360 R N 3.804 124.346 120.500 0.069 0.000 2.399 360 R HA 0.170 4.510 4.340 0.000 0.000 0.324 360 R C 0.450 176.813 176.300 0.105 0.000 1.030 360 R CA -0.429 55.733 56.100 0.104 0.000 0.984 360 R CB 0.513 30.896 30.300 0.139 0.000 0.961 360 R HN 0.650 nan 8.270 nan 0.000 0.433 361 L N 4.674 125.977 121.223 0.132 0.000 2.202 361 L HA -0.041 4.300 4.340 0.000 0.000 0.205 361 L C 1.658 178.562 176.870 0.057 0.000 1.083 361 L CA 1.829 56.731 54.840 0.103 0.000 0.790 361 L CB -0.542 41.618 42.059 0.169 0.000 0.942 361 L HN 0.731 nan 8.230 nan 0.000 0.452 362 D N -0.636 119.800 120.400 0.061 0.000 2.182 362 D HA -0.221 4.420 4.640 0.000 0.000 0.201 362 D C 0.999 177.288 176.300 -0.019 0.000 0.986 362 D CA 0.684 54.700 54.000 0.027 0.000 0.847 362 D CB -0.508 40.312 40.800 0.032 0.000 0.942 362 D HN 0.249 nan 8.370 nan 0.000 0.467 363 L N 1.180 122.367 121.223 -0.060 0.000 2.499 363 L HA 0.128 4.468 4.340 0.000 0.000 0.281 363 L C -1.624 175.171 176.870 -0.124 0.000 1.234 363 L CA -1.716 53.023 54.840 -0.168 0.000 0.839 363 L CB -0.350 41.503 42.059 -0.344 0.000 1.104 363 L HN 0.027 nan 8.230 nan 0.000 0.500 364 P HA -0.097 nan 4.420 nan 0.000 0.263 364 P C -1.981 175.288 177.300 -0.052 0.000 1.162 364 P CA -0.848 62.213 63.100 -0.065 0.000 0.758 364 P CB -0.201 31.473 31.700 -0.044 0.000 0.773 365 P HA -0.131 nan 4.420 nan 0.000 0.220 365 P C 0.382 177.673 177.300 -0.015 0.000 1.144 365 P CA 1.585 64.674 63.100 -0.019 0.000 0.800 365 P CB -0.260 31.431 31.700 -0.016 0.000 0.772 366 T N -1.641 112.906 114.554 -0.011 0.000 3.400 366 T HA 0.472 4.822 4.350 0.000 0.000 0.362 366 T C -0.486 174.223 174.700 0.014 0.000 1.823 366 T CA -0.523 61.576 62.100 -0.001 0.000 1.374 366 T CB -0.617 68.253 68.868 0.002 0.000 1.130 366 T HN 0.020 nan 8.240 nan 0.000 0.744 367 T N 1.584 116.150 114.554 0.019 0.000 3.933 367 T HA 0.212 4.562 4.350 0.000 0.000 0.379 367 T C -0.525 174.224 174.700 0.081 0.000 1.232 367 T CA -1.145 60.982 62.100 0.045 0.000 1.122 367 T CB 0.771 69.639 68.868 -0.001 0.000 1.239 367 T HN 0.425 nan 8.240 nan 0.000 0.475 368 L N 3.411 124.713 121.223 0.131 0.000 2.980 368 L HA 0.053 4.393 4.340 0.000 0.000 0.297 368 L C 0.930 177.974 176.870 0.290 0.000 1.024 368 L CA 0.653 55.609 54.840 0.194 0.000 1.118 368 L CB -0.577 41.630 42.059 0.247 0.000 1.559 368 L HN 0.619 nan 8.230 nan 0.000 0.427 369 R N 4.572 125.183 120.500 0.184 0.000 2.547 369 R HA 0.297 4.637 4.340 0.000 0.000 0.258 369 R C -0.224 176.153 176.300 0.129 0.000 1.115 369 R CA -0.167 56.045 56.100 0.187 0.000 1.152 369 R CB -0.193 30.160 30.300 0.090 0.000 1.221 369 R HN 0.504 nan 8.270 nan 0.000 0.539 373 H N -1.704 117.321 119.070 -0.075 0.000 3.027 373 H HA 0.557 5.113 4.556 0.000 0.000 0.290 373 H C -0.710 174.532 175.328 -0.142 0.000 1.190 373 H CA -0.171 55.820 56.048 -0.095 0.000 1.637 373 H CB 0.933 30.649 29.762 -0.077 0.000 2.214 373 H HN 1.989 nan 8.280 nan 0.000 0.451 374 G N 2.264 110.915 108.800 -0.249 0.000 2.645 374 G HA2 0.461 4.421 3.960 0.000 0.000 0.292 374 G HA3 0.461 4.421 3.960 0.000 0.000 0.292 374 G C -1.391 173.431 174.900 -0.130 0.000 1.415 374 G CA -1.098 43.841 45.100 -0.269 0.000 0.785 374 G HN 0.392 nan 8.290 nan 0.000 0.483 375 L N 0.228 121.379 121.223 -0.120 0.000 2.399 375 L HA 0.542 4.882 4.340 0.000 0.000 0.265 375 L C 0.589 177.435 176.870 -0.040 0.000 1.089 375 L CA -0.793 54.006 54.840 -0.068 0.000 0.802 375 L CB 1.128 43.144 42.059 -0.071 0.000 1.180 375 L HN 0.421 nan 8.230 nan 0.000 0.454 376 I N 1.447 121.993 120.570 -0.039 0.000 2.452 376 I HA 0.032 4.203 4.170 0.000 0.000 0.287 376 I C 1.227 177.273 176.117 -0.119 0.000 1.079 376 I CA 0.280 61.532 61.300 -0.080 0.000 1.387 376 I CB 0.920 38.835 38.000 -0.142 0.000 1.404 376 I HN 0.727 nan 8.210 nan 0.000 0.522 377 E N 5.357 125.506 120.200 -0.085 0.000 2.431 377 E HA 0.055 4.405 4.350 0.000 0.000 0.200 377 E C -0.368 176.145 176.600 -0.145 0.000 0.995 377 E CA 0.234 56.594 56.400 -0.066 0.000 0.915 377 E CB 0.639 30.377 29.700 0.063 0.000 0.930 377 E HN 0.748 nan 8.360 nan 0.000 0.496 378 E N -1.222 118.815 120.200 -0.273 0.000 2.377 378 E HA 0.104 4.454 4.350 0.000 0.000 0.277 378 E C -1.369 174.996 176.600 -0.390 0.000 1.190 378 E CA -0.697 55.509 56.400 -0.323 0.000 0.917 378 E CB 0.006 29.645 29.700 -0.101 0.000 1.296 378 E HN -0.117 nan 8.360 nan 0.000 0.417 379 F N 1.002 120.982 119.950 0.050 0.000 2.366 379 F HA 0.499 5.026 4.527 0.000 0.000 0.366 379 F C -0.168 175.653 175.800 0.035 0.000 1.096 379 F CA -0.705 57.324 58.000 0.049 0.000 1.060 379 F CB 1.390 40.413 39.000 0.038 0.000 1.282 379 F HN 0.061 nan 8.300 nan 0.000 0.450 380 K N 4.324 124.831 120.400 0.178 0.000 2.513 380 K HA 0.410 4.730 4.320 0.000 0.000 0.251 380 K C -2.916 173.728 176.600 0.074 0.000 0.939 380 K CA -1.827 54.522 56.287 0.103 0.000 0.793 380 K CB 2.872 35.410 32.500 0.062 0.000 1.241 380 K HN 0.185 nan 8.250 nan 0.000 0.431 381 P HA 0.147 nan 4.420 nan 0.000 0.271 381 P C 0.966 178.255 177.300 -0.018 0.000 1.244 381 P CA -0.353 62.760 63.100 0.021 0.000 0.793 381 P CB 0.848 32.558 31.700 0.017 0.000 0.984 382 I N 0.074 120.614 120.570 -0.050 0.000 2.091 382 I HA -0.338 3.832 4.170 0.000 0.000 0.239 382 I C 2.518 178.588 176.117 -0.078 0.000 1.061 382 I CA 2.082 63.319 61.300 -0.104 0.000 1.317 382 I CB -0.721 37.211 38.000 -0.114 0.000 1.031 382 I HN 0.430 nan 8.210 nan 0.000 0.401 383 K N 0.780 121.154 120.400 -0.044 0.000 2.030 383 K HA -0.297 4.023 4.320 0.000 0.000 0.222 383 K C 1.617 178.208 176.600 -0.014 0.000 1.056 383 K CA 2.479 58.752 56.287 -0.024 0.000 0.957 383 K CB -0.686 31.809 32.500 -0.008 0.000 0.727 383 K HN 0.287 nan 8.250 nan 0.000 0.452 384 D N 0.742 121.138 120.400 -0.005 0.000 2.292 384 D HA -0.166 4.475 4.640 0.000 0.000 0.205 384 D C 1.549 177.851 176.300 0.003 0.000 0.994 384 D CA 1.003 55.005 54.000 0.004 0.000 0.897 384 D CB -0.203 40.604 40.800 0.013 0.000 0.907 384 D HN 0.235 nan 8.370 nan 0.000 0.467 385 L N 0.032 121.252 121.223 -0.006 0.000 2.554 385 L HA 0.023 4.363 4.340 0.000 0.000 0.226 385 L C 0.010 176.888 176.870 0.013 0.000 1.137 385 L CA -0.016 54.834 54.840 0.017 0.000 0.863 385 L CB -0.484 41.586 42.059 0.019 0.000 0.985 385 L HN 0.017 nan 8.230 nan 0.000 0.451 386 N N 1.122 119.821 118.700 -0.002 0.000 2.688 386 N HA -0.202 4.538 4.740 0.000 0.000 0.258 386 N C -0.227 175.278 175.510 -0.008 0.000 1.016 386 N CA 0.756 53.807 53.050 0.002 0.000 0.747 386 N CB -1.694 36.799 38.487 0.009 0.000 0.895 386 N HN 0.363 nan 8.380 nan 0.000 0.543 387 I N 0.432 120.988 120.570 -0.025 0.000 2.505 387 I HA -0.033 4.137 4.170 0.000 0.000 0.287 387 I C 0.983 177.067 176.117 -0.055 0.000 1.104 387 I CA 0.362 61.644 61.300 -0.030 0.000 1.387 387 I CB 0.355 38.312 38.000 -0.072 0.000 1.404 387 I HN -0.145 nan 8.210 nan 0.000 0.528 388 K N 6.714 127.077 120.400 -0.061 0.000 2.110 388 K HA 0.222 4.542 4.320 0.000 0.000 0.263 388 K C 0.554 177.095 176.600 -0.099 0.000 0.975 388 K CA -0.647 55.575 56.287 -0.108 0.000 0.895 388 K CB 2.011 34.456 32.500 -0.092 0.000 1.060 388 K HN 0.450 nan 8.250 nan 0.000 0.448 389 K N 1.530 121.841 120.400 -0.149 0.000 2.365 389 K HA -0.089 4.232 4.320 0.000 0.000 0.197 389 K C -0.066 176.492 176.600 -0.070 0.000 1.042 389 K CA 0.627 56.850 56.287 -0.108 0.000 0.987 389 K CB 0.231 32.649 32.500 -0.136 0.000 0.779 389 K HN 0.744 nan 8.250 nan 0.000 0.484 390 E N 1.086 121.245 120.200 -0.069 0.000 2.202 390 E HA -0.194 4.156 4.350 0.000 0.000 0.169 390 E C -1.656 174.927 176.600 -0.028 0.000 1.536 390 E CA 0.013 56.403 56.400 -0.016 0.000 0.664 390 E CB -0.807 28.938 29.700 0.074 0.000 1.064 390 E HN 0.038 nan 8.360 nan 0.000 0.327 391 V N 4.571 124.450 119.914 -0.058 0.000 2.459 391 V HA 0.479 4.599 4.120 0.000 0.000 0.295 391 V C 0.415 176.489 176.094 -0.033 0.000 1.029 391 V CA -0.579 61.696 62.300 -0.040 0.000 0.874 391 V CB 1.566 33.361 31.823 -0.046 0.000 0.985 391 V HN 0.390 nan 8.190 nan 0.000 0.438 392 L N 3.970 125.181 121.223 -0.020 0.000 2.334 392 L HA 0.840 5.180 4.340 0.000 0.000 0.276 392 L C -0.454 176.412 176.870 -0.006 0.000 1.014 392 L CA -0.670 54.162 54.840 -0.013 0.000 0.815 392 L CB 1.621 43.671 42.059 -0.015 0.000 1.268 392 L HN 0.618 nan 8.230 nan 0.000 0.428 393 R N 1.591 122.093 120.500 0.002 0.000 2.888 393 R HA 0.541 4.881 4.340 0.000 0.000 0.264 393 R C -1.386 174.920 176.300 0.010 0.000 1.045 393 R CA -0.581 55.523 56.100 0.006 0.000 0.962 393 R CB 2.158 32.464 30.300 0.011 0.000 1.210 393 R HN 0.886 nan 8.270 nan 0.000 0.479 394 E N 0.845 121.051 120.200 0.010 0.000 2.340 394 E HA 0.506 4.856 4.350 0.000 0.000 0.273 394 E C -1.711 174.897 176.600 0.012 0.000 0.891 394 E CA -0.786 55.621 56.400 0.011 0.000 0.757 394 E CB 2.307 32.010 29.700 0.005 0.000 1.231 394 E HN 0.782 nan 8.360 nan 0.000 0.439 395 G N 2.299 111.108 108.800 0.016 0.000 2.642 395 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 395 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 395 G C -0.981 173.926 174.900 0.013 0.000 1.341 395 G CA -0.703 44.407 45.100 0.016 0.000 0.916 395 G HN 0.395 nan 8.290 nan 0.000 0.474 396 K N -0.520 119.886 120.400 0.009 0.000 2.107 396 K HA 0.444 4.764 4.320 0.000 0.000 0.251 396 K C -0.411 176.192 176.600 0.004 0.000 1.012 396 K CA -0.612 55.676 56.287 0.002 0.000 0.920 396 K CB 2.030 34.529 32.500 -0.000 0.000 1.033 396 K HN 0.117 nan 8.250 nan 0.000 0.478 397 V N 2.948 122.854 119.914 -0.012 0.000 2.219 397 V HA 0.105 4.226 4.120 0.000 0.000 0.267 397 V C -0.334 175.753 176.094 -0.011 0.000 1.266 397 V CA -0.479 61.810 62.300 -0.018 0.000 1.270 397 V CB -0.415 31.364 31.823 -0.073 0.000 1.356 397 V HN 0.581 nan 8.190 nan 0.000 0.490 398 K N 3.216 123.620 120.400 0.007 0.000 2.249 398 K HA 0.475 4.795 4.320 0.000 0.000 0.280 398 K C 0.193 176.805 176.600 0.020 0.000 1.033 398 K CA -0.315 55.978 56.287 0.010 0.000 0.946 398 K CB 1.409 33.917 32.500 0.014 0.000 1.005 398 K HN 0.622 nan 8.250 nan 0.000 0.469 399 I N -0.104 120.475 120.570 0.014 0.000 2.257 399 I HA 0.215 4.385 4.170 0.000 0.000 0.290 399 I C -0.028 176.104 176.117 0.025 0.000 1.137 399 I CA -0.615 60.699 61.300 0.022 0.000 1.255 399 I CB 0.130 38.138 38.000 0.013 0.000 1.485 399 I HN 0.446 nan 8.210 nan 0.000 0.534 400 D N 5.088 125.509 120.400 0.034 0.000 2.398 400 D HA 0.032 4.673 4.640 0.000 0.000 0.247 400 D C 1.289 177.610 176.300 0.035 0.000 1.227 400 D CA -0.234 53.787 54.000 0.035 0.000 0.980 400 D CB 1.292 42.119 40.800 0.045 0.000 1.106 400 D HN 0.640 nan 8.370 nan 0.000 0.493 401 K N 0.344 120.764 120.400 0.033 0.000 2.117 401 K HA -0.175 4.145 4.320 0.000 0.000 0.215 401 K C 1.034 177.652 176.600 0.029 0.000 1.053 401 K CA 1.252 57.556 56.287 0.027 0.000 0.935 401 K CB -1.192 31.324 32.500 0.027 0.000 0.719 401 K HN 0.334 nan 8.250 nan 0.000 0.460 402 G N 2.007 110.832 108.800 0.040 0.000 2.313 402 G HA2 0.029 3.989 3.960 0.000 0.000 0.250 402 G HA3 0.029 3.989 3.960 0.000 0.000 0.250 402 G C 0.686 175.613 174.900 0.045 0.000 1.281 402 G CA -0.051 45.074 45.100 0.041 0.000 0.917 402 G HN 0.472 nan 8.290 nan 0.000 0.501 403 R N 1.650 122.174 120.500 0.040 0.000 2.227 403 R HA -0.172 4.168 4.340 0.000 0.000 0.246 403 R C 0.385 176.727 176.300 0.069 0.000 1.119 403 R CA 1.751 57.880 56.100 0.049 0.000 0.930 403 R CB -1.075 29.253 30.300 0.048 0.000 0.912 403 R HN 0.399 nan 8.270 nan 0.000 0.435 404 T N 1.375 115.982 114.554 0.089 0.000 2.812 404 T HA 0.550 4.900 4.350 0.000 0.000 0.282 404 T C -1.066 173.701 174.700 0.112 0.000 0.990 404 T CA -0.723 61.453 62.100 0.126 0.000 0.960 404 T CB 2.243 71.236 68.868 0.209 0.000 0.948 404 T HN 0.083 nan 8.240 nan 0.000 0.438 405 V N 4.210 124.183 119.914 0.098 0.000 2.686 405 V HA 0.609 4.729 4.120 0.000 0.000 0.306 405 V C -0.973 175.167 176.094 0.076 0.000 1.065 405 V CA -1.000 61.351 62.300 0.084 0.000 0.894 405 V CB 1.720 33.583 31.823 0.066 0.000 1.004 405 V HN 0.722 nan 8.190 nan 0.000 0.424 406 I N 3.124 123.740 120.570 0.077 0.000 2.441 406 I HA 0.640 4.810 4.170 0.000 0.000 0.295 406 I C -0.587 175.556 176.117 0.043 0.000 0.994 406 I CA -0.157 61.181 61.300 0.064 0.000 1.144 406 I CB 1.811 39.860 38.000 0.082 0.000 1.314 406 I HN 0.776 nan 8.210 nan 0.000 0.445 407 D N 3.629 124.047 120.400 0.030 0.000 2.476 407 D HA 0.630 5.270 4.640 0.000 0.000 0.251 407 D C 0.392 176.701 176.300 0.015 0.000 1.291 407 D CA 0.171 54.183 54.000 0.020 0.000 0.939 407 D CB 1.046 41.856 40.800 0.016 0.000 1.221 407 D HN 0.712 nan 8.370 nan 0.000 0.567 408 G N 2.608 111.417 108.800 0.015 0.000 3.006 408 G HA2 -0.227 3.733 3.960 0.000 0.000 0.195 408 G HA3 -0.227 3.733 3.960 0.000 0.000 0.195 408 G C 0.868 175.778 174.900 0.016 0.000 1.034 408 G CA 0.090 45.198 45.100 0.012 0.000 0.807 408 G HN 0.468 nan 8.290 nan 0.000 0.469 409 L N 1.954 123.191 121.223 0.022 0.000 2.083 409 L HA 0.587 4.927 4.340 0.000 0.000 0.209 409 L C 1.794 178.680 176.870 0.027 0.000 1.083 409 L CA 2.421 57.278 54.840 0.028 0.000 0.752 409 L CB -0.309 41.772 42.059 0.038 0.000 0.899 409 L HN 0.652 nan 8.230 nan 0.000 0.433 410 A N -1.140 121.693 122.820 0.022 0.000 2.325 410 A HA 0.553 4.873 4.320 0.000 0.000 0.333 410 A C -0.528 177.061 177.584 0.009 0.000 1.155 410 A CA -0.592 51.455 52.037 0.017 0.000 0.814 410 A CB 0.487 19.494 19.000 0.012 0.000 1.206 410 A HN 0.292 nan 8.150 nan 0.000 0.482 411 Q N 1.234 121.039 119.800 0.008 0.000 2.293 411 Q HA 0.213 4.553 4.340 0.000 0.000 0.263 411 Q C 1.151 177.147 176.000 -0.007 0.000 1.002 411 Q CA 0.226 56.031 55.803 0.004 0.000 0.910 411 Q CB 1.224 29.966 28.738 0.008 0.000 1.185 411 Q HN 0.888 nan 8.270 nan 0.000 0.401 412 S N 3.440 119.134 115.700 -0.010 0.000 2.414 412 S HA -0.250 4.220 4.470 0.000 0.000 0.241 412 S C 0.595 175.178 174.600 -0.029 0.000 1.079 412 S CA 1.559 59.746 58.200 -0.021 0.000 1.087 412 S CB -0.003 63.186 63.200 -0.019 0.000 0.927 412 S HN 0.552 nan 8.310 nan 0.000 0.456 413 K N 2.328 122.716 120.400 -0.021 0.000 2.620 413 K HA 0.109 4.429 4.320 0.000 0.000 0.234 413 K C 0.804 177.388 176.600 -0.026 0.000 1.194 413 K CA 0.564 56.838 56.287 -0.022 0.000 1.186 413 K CB -0.791 31.702 32.500 -0.012 0.000 1.270 413 K HN 0.557 nan 8.250 nan 0.000 0.235 414 V N -2.041 117.848 119.914 -0.041 0.000 3.919 414 V HA -0.380 3.740 4.120 0.000 0.000 0.203 414 V C 1.323 177.403 176.094 -0.024 0.000 0.540 414 V CA 1.421 63.694 62.300 -0.045 0.000 0.950 414 V CB -2.447 29.347 31.823 -0.048 0.000 1.024 414 V HN 0.603 nan 8.190 nan 0.000 1.096 415 A N 0.290 123.102 122.820 -0.014 0.000 1.898 415 A HA 0.251 4.571 4.320 0.000 0.000 0.216 415 A C 2.619 180.205 177.584 0.004 0.000 1.181 415 A CA 2.486 54.523 52.037 0.001 0.000 0.620 415 A CB -0.815 18.191 19.000 0.010 0.000 0.819 415 A HN 2.137 nan 8.150 nan 0.000 0.442 416 A N -0.020 122.800 122.820 -0.000 0.000 1.971 416 A HA -0.286 4.034 4.320 0.000 0.000 0.222 416 A C 1.795 179.382 177.584 0.005 0.000 1.182 416 A CA 2.330 54.370 52.037 0.005 0.000 0.649 416 A CB -0.591 18.408 19.000 -0.002 0.000 0.818 416 A HN 0.492 nan 8.150 nan 0.000 0.458 417 E N -0.221 119.976 120.200 -0.005 0.000 2.055 417 E HA -0.241 4.109 4.350 0.000 0.000 0.209 417 E C 1.958 178.557 176.600 -0.002 0.000 1.036 417 E CA 1.916 58.314 56.400 -0.004 0.000 0.849 417 E CB -0.412 29.282 29.700 -0.012 0.000 0.767 417 E HN 0.774 nan 8.360 nan 0.000 0.461 418 K N 0.029 120.427 120.400 -0.003 0.000 2.167 418 K HA -0.035 4.285 4.320 0.000 0.000 0.203 418 K C 0.870 177.473 176.600 0.005 0.000 1.052 418 K CA 0.135 56.417 56.287 -0.008 0.000 0.956 418 K CB -0.032 32.462 32.500 -0.011 0.000 0.735 418 K HN 0.049 nan 8.250 nan 0.000 0.451 419 L N 3.910 125.145 121.223 0.020 0.000 2.650 419 L HA 0.109 4.449 4.340 0.000 0.000 0.239 419 L C 0.218 177.106 176.870 0.031 0.000 1.412 419 L CA -0.107 54.755 54.840 0.038 0.000 1.219 419 L CB -0.446 41.638 42.059 0.042 0.000 1.534 419 L HN 0.143 nan 8.230 nan 0.000 0.430 420 I N -2.126 118.456 120.570 0.020 0.000 4.317 420 I HA 0.572 4.742 4.170 0.000 0.000 0.230 420 I C 1.388 177.513 176.117 0.013 0.000 1.377 420 I CA -0.321 60.987 61.300 0.014 0.000 1.268 420 I CB -0.645 37.358 38.000 0.005 0.000 1.507 420 I HN 0.223 nan 8.210 nan 0.000 0.552 421 G N 2.080 110.881 108.800 0.002 0.000 2.228 421 G HA2 -0.216 3.744 3.960 0.000 0.000 0.291 421 G HA3 -0.216 3.744 3.960 0.000 0.000 0.291 421 G C 0.570 175.476 174.900 0.010 0.000 0.727 421 G CA 0.714 45.812 45.100 -0.002 0.000 0.835 421 G HN 0.717 nan 8.290 nan 0.000 0.470 422 E N 0.083 120.296 120.200 0.021 0.000 3.268 422 E HA 0.395 4.745 4.350 0.000 0.000 0.447 422 E C 0.852 177.466 176.600 0.023 0.000 0.300 422 E CA 0.105 56.528 56.400 0.037 0.000 2.603 422 E CB 0.391 30.125 29.700 0.057 0.000 2.252 422 E HN 0.639 nan 8.360 nan 0.000 0.437 423 E N -0.524 119.692 120.200 0.027 0.000 2.429 423 E HA 0.531 4.881 4.350 0.000 0.000 0.280 423 E C -0.707 175.914 176.600 0.036 0.000 1.068 423 E CA -0.326 56.085 56.400 0.020 0.000 0.837 423 E CB 2.021 31.730 29.700 0.016 0.000 1.357 423 E HN 0.274 nan 8.360 nan 0.000 0.455 424 I N -1.553 119.047 120.570 0.049 0.000 3.099 424 I HA 0.602 4.772 4.170 0.000 0.000 0.308 424 I C -0.997 175.176 176.117 0.093 0.000 1.405 424 I CA -0.974 60.373 61.300 0.078 0.000 0.953 424 I CB 2.127 40.204 38.000 0.127 0.000 1.324 424 I HN 0.647 nan 8.210 nan 0.000 0.495 425 S N 1.729 117.476 115.700 0.078 0.000 2.615 425 S HA 0.850 5.320 4.470 0.000 0.000 0.269 425 S C -0.839 173.781 174.600 0.033 0.000 1.161 425 S CA -0.867 57.368 58.200 0.058 0.000 0.817 425 S CB 2.328 65.544 63.200 0.026 0.000 1.131 425 S HN 0.919 nan 8.310 nan 0.000 0.467 426 I N -2.078 118.495 120.570 0.005 0.000 3.108 426 I HA 0.566 4.736 4.170 0.000 0.000 0.312 426 I C 0.475 176.579 176.117 -0.022 0.000 1.095 426 I CA -1.132 60.157 61.300 -0.019 0.000 1.000 426 I CB 1.886 39.850 38.000 -0.060 0.000 1.229 426 I HN 0.746 nan 8.210 nan 0.000 0.454 427 E N 2.112 122.298 120.200 -0.024 0.000 2.510 427 E HA 0.048 4.398 4.350 0.000 0.000 0.202 427 E C 0.577 177.162 176.600 -0.025 0.000 1.072 427 E CA 0.311 56.698 56.400 -0.021 0.000 0.883 427 E CB -0.140 29.548 29.700 -0.020 0.000 0.818 427 E HN 0.767 nan 8.360 nan 0.000 0.548 428 G N 2.271 111.052 108.800 -0.032 0.000 2.368 428 G HA2 0.219 4.179 3.960 0.000 0.000 0.320 428 G HA3 0.219 4.179 3.960 0.000 0.000 0.320 428 G C -0.050 174.834 174.900 -0.026 0.000 1.158 428 G CA -0.803 44.277 45.100 -0.033 0.000 0.912 428 G HN -0.102 nan 8.290 nan 0.000 0.456 429 K N 2.198 122.586 120.400 -0.019 0.000 2.180 429 K HA 0.223 4.543 4.320 0.000 0.000 0.251 429 K C 0.481 177.075 176.600 -0.011 0.000 1.014 429 K CA 0.395 56.674 56.287 -0.014 0.000 0.913 429 K CB 0.858 33.351 32.500 -0.011 0.000 1.008 429 K HN 0.718 nan 8.250 nan 0.000 0.490 430 D N -2.101 118.296 120.400 -0.005 0.000 2.946 430 D HA -0.247 4.393 4.640 0.000 0.000 0.202 430 D C -0.273 176.032 176.300 0.010 0.000 1.068 430 D CA 1.179 55.179 54.000 0.001 0.000 1.011 430 D CB -1.605 39.195 40.800 -0.000 0.000 1.105 430 D HN 0.626 nan 8.370 nan 0.000 0.425 431 I N -0.477 120.098 120.570 0.009 0.000 2.793 431 I HA 0.675 4.845 4.170 0.000 0.000 0.313 431 I C -0.121 176.031 176.117 0.059 0.000 0.998 431 I CA -0.826 60.491 61.300 0.028 0.000 1.140 431 I CB 1.682 39.679 38.000 -0.005 0.000 1.327 431 I HN 0.146 nan 8.210 nan 0.000 0.491 432 V N 4.515 124.500 119.914 0.118 0.000 3.242 432 V HA 0.956 5.076 4.120 0.000 0.000 0.298 432 V C -0.700 175.534 176.094 0.234 0.000 1.352 432 V CA 0.443 62.826 62.300 0.137 0.000 1.052 432 V CB 1.746 33.612 31.823 0.072 0.000 1.101 432 V HN 0.975 nan 8.190 nan 0.000 0.446 433 G N 2.096 110.994 108.800 0.163 0.000 2.500 433 G HA2 0.631 4.591 3.960 0.000 0.000 0.299 433 G HA3 0.631 4.591 3.960 0.000 0.000 0.299 433 G C -1.501 173.361 174.900 -0.063 0.000 1.242 433 G CA -0.070 45.036 45.100 0.011 0.000 0.859 433 G HN 1.106 nan 8.290 nan 0.000 0.481 434 K N 0.388 120.677 120.400 -0.185 0.000 2.575 434 K HA 0.248 4.569 4.320 0.000 0.000 0.271 434 K C -0.305 176.214 176.600 -0.135 0.000 1.013 434 K CA -0.807 55.416 56.287 -0.107 0.000 0.939 434 K CB 0.953 33.406 32.500 -0.078 0.000 1.328 434 K HN 0.887 nan 8.250 nan 0.000 0.450 435 I N 2.689 123.221 120.570 -0.063 0.000 2.907 435 I HA -0.057 4.113 4.170 0.000 0.000 0.285 435 I C 0.936 177.023 176.117 -0.049 0.000 1.189 435 I CA 0.105 61.378 61.300 -0.045 0.000 1.376 435 I CB 0.513 38.516 38.000 0.005 0.000 1.420 435 I HN 0.728 nan 8.210 nan 0.000 0.544 436 K N 5.237 125.595 120.400 -0.070 0.000 2.029 436 K HA 0.202 4.522 4.320 0.000 0.000 0.205 436 K C 0.901 177.488 176.600 -0.021 0.000 1.042 436 K CA 0.950 57.206 56.287 -0.052 0.000 0.949 436 K CB 0.162 32.619 32.500 -0.071 0.000 0.740 436 K HN 0.875 nan 8.250 nan 0.000 0.442 437 G N -0.583 108.212 108.800 -0.009 0.000 2.816 437 G HA2 0.499 4.459 3.960 0.000 0.000 0.288 437 G HA3 0.499 4.459 3.960 0.000 0.000 0.288 437 G C -1.282 173.643 174.900 0.042 0.000 1.334 437 G CA -0.392 44.719 45.100 0.019 0.000 0.978 437 G HN 0.275 nan 8.290 nan 0.000 0.493 438 T N -3.129 111.468 114.554 0.072 0.000 3.159 438 T HA 0.520 4.871 4.350 0.000 0.000 0.343 438 T C -0.560 174.236 174.700 0.160 0.000 1.364 438 T CA -0.483 61.671 62.100 0.091 0.000 1.102 438 T CB 1.608 70.505 68.868 0.048 0.000 1.263 438 T HN 0.846 nan 8.240 nan 0.000 0.477 439 F N 2.822 122.777 119.950 0.008 0.000 2.102 439 F HA 0.646 5.173 4.527 0.000 0.000 0.245 439 F C 1.358 177.162 175.800 0.008 0.000 1.049 439 F CA 1.097 59.100 58.000 0.006 0.000 1.227 439 F CB -0.310 38.693 39.000 0.006 0.000 1.527 439 F HN 1.178 nan 8.300 nan 0.000 0.624 440 G N 2.058 110.698 108.800 -0.265 0.000 2.938 440 G HA2 -0.246 3.714 3.960 0.000 0.000 0.324 440 G HA3 -0.246 3.714 3.960 0.000 0.000 0.324 440 G C 1.023 175.607 174.900 -0.526 0.000 0.220 440 G CA 0.780 45.671 45.100 -0.349 0.000 1.222 440 G HN 0.899 nan 8.290 nan 0.000 0.274 441 T N -0.408 113.800 114.554 -0.576 0.000 2.778 441 T HA -0.131 4.219 4.350 0.000 0.000 0.269 441 T C 1.065 175.635 174.700 -0.215 0.000 1.050 441 T CA 1.791 63.653 62.100 -0.396 0.000 1.137 441 T CB -0.120 68.601 68.868 -0.245 0.000 0.860 441 T HN 0.736 nan 8.240 nan 0.000 0.468 442 K N 1.767 122.071 120.400 -0.160 0.000 2.404 442 K HA 0.507 4.827 4.320 0.000 0.000 0.257 442 K C 0.454 177.011 176.600 -0.072 0.000 1.026 442 K CA -0.610 55.621 56.287 -0.092 0.000 0.951 442 K CB 0.900 33.364 32.500 -0.059 0.000 1.203 442 K HN 0.250 nan 8.250 nan 0.000 0.446 443 G N 4.301 113.063 108.800 -0.064 0.000 2.130 443 G HA2 -0.221 3.739 3.960 0.000 0.000 0.234 443 G HA3 -0.221 3.739 3.960 0.000 0.000 0.234 443 G C -0.400 174.484 174.900 -0.026 0.000 0.562 443 G CA 0.296 45.373 45.100 -0.038 0.000 1.039 443 G HN 0.623 nan 8.290 nan 0.000 0.378 444 L N 1.168 122.374 121.223 -0.028 0.000 2.445 444 L HA 0.721 5.061 4.340 0.000 0.000 0.262 444 L C -0.302 176.582 176.870 0.024 0.000 0.974 444 L CA -1.236 53.605 54.840 0.003 0.000 0.822 444 L CB 2.038 44.099 42.059 0.003 0.000 1.339 444 L HN 0.253 nan 8.230 nan 0.000 0.409 445 L N 0.535 121.786 121.223 0.046 0.000 2.322 445 L HA 0.894 5.234 4.340 0.000 0.000 0.252 445 L C -0.181 176.734 176.870 0.074 0.000 1.055 445 L CA -0.542 54.331 54.840 0.056 0.000 0.849 445 L CB 2.037 44.124 42.059 0.048 0.000 1.446 445 L HN 0.583 nan 8.230 nan 0.000 0.416 446 T N -1.042 113.550 114.554 0.063 0.000 2.956 446 T HA 0.938 5.288 4.350 0.000 0.000 0.312 446 T C -1.356 173.344 174.700 0.001 0.000 1.151 446 T CA 0.250 62.387 62.100 0.062 0.000 1.024 446 T CB 1.649 70.552 68.868 0.060 0.000 1.140 446 T HN 1.139 nan 8.240 nan 0.000 0.473 447 A N 2.633 125.420 122.820 -0.055 0.000 2.533 447 A HA 0.938 5.258 4.320 0.000 0.000 0.293 447 A C -1.128 176.091 177.584 -0.607 0.000 1.228 447 A CA -0.757 51.103 52.037 -0.295 0.000 0.689 447 A CB 1.461 20.255 19.000 -0.344 0.000 1.303 447 A HN 0.978 nan 8.150 nan 0.000 0.444 448 E N -0.679 118.988 120.200 -0.888 0.000 2.355 448 E HA 0.859 5.209 4.350 0.000 0.000 0.261 448 E C -1.503 174.310 176.600 -1.312 0.000 0.943 448 E CA -0.356 55.535 56.400 -0.848 0.000 0.806 448 E CB 1.467 30.978 29.700 -0.314 0.000 1.286 448 E HN 0.534 nan 8.360 nan 0.000 0.424 449 F N -1.226 118.726 119.950 0.003 0.000 3.129 449 F HA 0.389 4.916 4.527 0.000 0.000 0.326 449 F C 0.710 176.511 175.800 0.001 0.000 1.202 449 F CA -1.064 56.938 58.000 0.002 0.000 0.929 449 F CB 1.097 40.099 39.000 0.002 0.000 1.473 449 F HN 0.302 nan 8.300 nan 0.000 0.512 450 S N -0.437 115.404 115.700 0.234 0.000 2.588 450 S HA 0.633 5.104 4.470 0.000 0.000 0.245 450 S C -0.050 174.607 174.600 0.094 0.000 1.021 450 S CA 0.083 58.355 58.200 0.119 0.000 1.006 450 S CB 0.103 63.350 63.200 0.078 0.000 0.830 450 S HN 1.003 nan 8.310 nan 0.000 0.468 451 G N 1.214 110.083 108.800 0.115 0.000 2.466 451 G HA2 0.292 4.252 3.960 0.000 0.000 0.291 451 G HA3 0.292 4.252 3.960 0.000 0.000 0.291 451 G C -1.624 173.287 174.900 0.019 0.000 1.460 451 G CA -0.978 44.150 45.100 0.046 0.000 0.791 451 G HN 0.189 nan 8.290 nan 0.000 0.505 452 N N -0.513 118.179 118.700 -0.013 0.000 2.452 452 N HA 0.263 5.003 4.740 0.000 0.000 0.266 452 N C 0.822 176.261 175.510 -0.117 0.000 1.175 452 N CA -0.387 52.640 53.050 -0.038 0.000 0.945 452 N CB 0.936 39.409 38.487 -0.023 0.000 1.063 452 N HN 0.384 nan 8.380 nan 0.000 0.472 453 V N 1.088 120.880 119.914 -0.204 0.000 3.095 453 V HA 0.174 4.294 4.120 0.000 0.000 0.388 453 V C 0.278 176.264 176.094 -0.179 0.000 1.286 453 V CA -0.607 61.512 62.300 -0.302 0.000 1.406 453 V CB -1.118 30.312 31.823 -0.656 0.000 1.363 453 V HN 0.694 nan 8.190 nan 0.000 0.532 454 E N 2.202 122.338 120.200 -0.106 0.000 3.513 454 E HA -0.232 4.118 4.350 0.000 0.000 0.295 454 E C 0.601 177.161 176.600 -0.066 0.000 0.838 454 E CA 0.430 56.789 56.400 -0.067 0.000 0.995 454 E CB 0.087 29.757 29.700 -0.050 0.000 0.968 454 E HN 0.718 nan 8.360 nan 0.000 0.532 455 N N 2.399 121.073 118.700 -0.044 0.000 2.098 455 N HA -0.221 4.519 4.740 0.000 0.000 0.268 455 N C -0.419 175.070 175.510 -0.035 0.000 1.238 455 N CA 1.121 54.151 53.050 -0.034 0.000 0.822 455 N CB 0.318 38.794 38.487 -0.018 0.000 1.063 455 N HN 0.553 nan 8.380 nan 0.000 0.471 456 R N -0.086 120.395 120.500 -0.031 0.000 3.532 456 R HA -0.166 4.174 4.340 0.000 0.000 0.284 456 R C -1.218 175.060 176.300 -0.037 0.000 1.140 456 R CA 0.766 56.850 56.100 -0.027 0.000 0.768 456 R CB -1.639 28.649 30.300 -0.020 0.000 1.252 456 R HN 0.608 nan 8.270 nan 0.000 0.454 457 D N 1.684 122.052 120.400 -0.054 0.000 2.736 457 D HA 0.097 4.737 4.640 0.000 0.000 0.293 457 D C -0.241 176.023 176.300 -0.059 0.000 1.241 457 D CA -0.329 53.632 54.000 -0.064 0.000 0.965 457 D CB 0.480 41.221 40.800 -0.098 0.000 0.992 457 D HN 0.140 nan 8.370 nan 0.000 0.510 458 K N -0.275 120.103 120.400 -0.036 0.000 2.572 458 K HA -0.013 4.307 4.320 0.000 0.000 0.273 458 K C 0.552 177.137 176.600 -0.024 0.000 0.990 458 K CA 0.274 56.547 56.287 -0.024 0.000 1.097 458 K CB 0.157 32.648 32.500 -0.015 0.000 0.819 458 K HN 0.094 nan 8.250 nan 0.000 0.482 459 V N 0.196 120.106 119.914 -0.007 0.000 2.850 459 V HA 0.643 4.763 4.120 0.000 0.000 0.315 459 V C 0.053 176.156 176.094 0.016 0.000 1.064 459 V CA -1.121 61.184 62.300 0.008 0.000 0.979 459 V CB 1.388 33.236 31.823 0.042 0.000 1.039 459 V HN 0.726 nan 8.190 nan 0.000 0.452 460 I N 1.587 122.169 120.570 0.020 0.000 2.420 460 I HA 0.576 4.746 4.170 0.000 0.000 0.282 460 I C -0.754 175.376 176.117 0.021 0.000 1.019 460 I CA -0.718 60.591 61.300 0.014 0.000 1.130 460 I CB 1.522 39.524 38.000 0.003 0.000 1.262 460 I HN 0.632 nan 8.210 nan 0.000 0.454 461 L N 5.824 127.061 121.223 0.024 0.000 2.268 461 L HA 0.443 4.783 4.340 0.000 0.000 0.289 461 L C -0.590 176.288 176.870 0.014 0.000 1.064 461 L CA 0.369 55.226 54.840 0.028 0.000 0.824 461 L CB 0.430 42.511 42.059 0.037 0.000 1.202 461 L HN 0.757 nan 8.230 nan 0.000 0.433 462 N N 4.308 123.010 118.700 0.003 0.000 2.444 462 N HA 0.567 5.307 4.740 0.000 0.000 0.262 462 N C -0.957 174.545 175.510 -0.014 0.000 0.974 462 N CA -0.618 52.423 53.050 -0.014 0.000 0.933 462 N CB 0.697 39.162 38.487 -0.036 0.000 1.137 462 N HN 0.651 nan 8.380 nan 0.000 0.498 463 R N 2.628 123.117 120.500 -0.017 0.000 2.837 463 R HA 0.396 4.737 4.340 0.000 0.000 0.271 463 R C -0.417 175.842 176.300 -0.070 0.000 0.993 463 R CA -0.896 55.192 56.100 -0.021 0.000 0.931 463 R CB 1.537 31.839 30.300 0.002 0.000 1.206 463 R HN 0.445 nan 8.270 nan 0.000 0.474 464 L N 3.178 124.354 121.223 -0.079 0.000 2.934 464 L HA 0.154 4.494 4.340 0.000 0.000 0.233 464 L C 1.585 178.192 176.870 -0.439 0.000 1.358 464 L CA -0.145 54.623 54.840 -0.120 0.000 1.233 464 L CB -0.227 41.846 42.059 0.023 0.000 1.594 464 L HN 0.520 nan 8.230 nan 0.000 0.439 465 R N 1.423 121.609 120.500 -0.524 0.000 2.222 465 R HA -0.237 4.103 4.340 0.000 0.000 0.235 465 R C 1.213 176.686 176.300 -1.378 0.000 1.112 465 R CA 1.681 57.225 56.100 -0.927 0.000 0.897 465 R CB -0.307 29.737 30.300 -0.427 0.000 0.882 465 R HN 0.331 nan 8.270 nan 0.000 0.429 466 R N 1.238 121.314 120.500 -0.706 0.000 2.586 466 R HA -0.077 4.263 4.340 0.000 0.000 0.346 466 R C -0.827 175.200 176.300 -0.455 0.000 1.044 466 R CA 0.113 55.894 56.100 -0.532 0.000 1.004 466 R CB -0.363 29.796 30.300 -0.234 0.000 0.968 466 R HN 0.164 nan 8.270 nan 0.000 0.438 467 W N 3.668 124.972 121.300 0.007 0.000 2.141 467 W HA 0.615 5.275 4.660 0.000 0.000 0.354 467 W C 0.732 177.250 176.519 -0.001 0.000 1.297 467 W CA 0.432 57.780 57.345 0.005 0.000 1.380 467 W CB 0.299 29.763 29.460 0.007 0.000 1.168 467 W HN 0.795 nan 8.180 nan 0.000 0.639 468 G N 0.000 108.944 108.800 0.239 0.000 5.446 468 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 468 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 468 G CA 0.000 45.177 45.100 0.129 0.000 0.502 468 G HN 0.000 nan 8.290 nan 0.000 0.925