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 1jds_1_C DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKGGI WITKEELEKS VMDGAKAVLD TLTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.310 177.300 0.017 0.000 1.155 3 P CA 0.000 63.123 63.100 0.039 0.000 0.800 3 P CB 0.000 31.721 31.700 0.035 0.000 0.726 4 V N -2.875 117.044 119.914 0.008 0.000 3.556 4 V HA 0.225 4.345 4.120 -0.000 0.000 0.287 4 V C 0.792 176.742 176.094 -0.240 0.000 1.422 4 V CA 0.886 63.111 62.300 -0.126 0.000 1.038 4 V CB -0.428 31.273 31.823 -0.203 0.000 0.850 4 V HN 0.612 nan 8.190 nan 0.000 0.437 5 H N 0.586 119.666 119.070 0.017 0.000 2.481 5 H HA 0.504 5.060 4.556 -0.000 0.000 0.291 5 H C 0.722 176.088 175.328 0.063 0.000 1.009 5 H CA 0.417 56.499 56.048 0.057 0.000 1.282 5 H CB 0.524 30.303 29.762 0.029 0.000 1.457 5 H HN 0.301 nan 8.280 nan 0.000 0.525 6 I N 2.857 123.502 120.570 0.125 0.000 2.291 6 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 6 I C -0.689 175.451 176.117 0.039 0.000 1.050 6 I CA -0.105 61.233 61.300 0.064 0.000 1.245 6 I CB 1.017 39.013 38.000 -0.007 0.000 1.405 6 I HN 0.089 nan 8.210 nan 0.000 0.478 7 L N 7.236 128.480 121.223 0.036 0.000 2.407 7 L HA 0.589 4.929 4.340 -0.000 0.000 0.261 7 L C 0.318 177.190 176.870 0.003 0.000 1.108 7 L CA -0.233 54.615 54.840 0.014 0.000 0.995 7 L CB 0.278 42.343 42.059 0.010 0.000 1.349 7 L HN 0.607 nan 8.230 nan 0.000 0.423 8 A N 2.740 125.560 122.820 -0.000 0.000 2.356 8 A HA 0.691 5.011 4.320 -0.000 0.000 0.323 8 A C -0.211 177.370 177.584 -0.005 0.000 1.119 8 A CA -0.740 51.292 52.037 -0.007 0.000 0.790 8 A CB 1.500 20.494 19.000 -0.011 0.000 1.273 8 A HN 0.503 nan 8.150 nan 0.000 0.452 9 K N 0.613 121.009 120.400 -0.007 0.000 2.118 9 K HA 0.188 4.508 4.320 -0.000 0.000 0.240 9 K C 0.163 176.760 176.600 -0.004 0.000 1.035 9 K CA -0.498 55.787 56.287 -0.004 0.000 0.899 9 K CB 0.477 32.974 32.500 -0.004 0.000 1.085 9 K HN 0.680 nan 8.250 nan 0.000 0.498 10 K N 0.535 120.934 120.400 -0.002 0.000 2.472 10 K HA -0.090 4.230 4.320 -0.000 0.000 0.280 10 K C 0.519 177.117 176.600 -0.003 0.000 1.028 10 K CA 1.093 57.379 56.287 -0.002 0.000 1.045 10 K CB -0.177 32.322 32.500 -0.000 0.000 0.902 10 K HN 0.785 nan 8.250 nan 0.000 0.478 11 G N 3.514 112.311 108.800 -0.005 0.000 2.168 11 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 11 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 11 G C 0.521 175.417 174.900 -0.007 0.000 0.977 11 G CA 0.606 45.702 45.100 -0.007 0.000 0.659 11 G HN 0.840 nan 8.290 nan 0.000 0.533 12 E N -0.767 119.429 120.200 -0.007 0.000 2.482 12 E HA 0.169 4.519 4.350 -0.000 0.000 0.196 12 E C 0.577 177.173 176.600 -0.007 0.000 1.047 12 E CA 0.509 56.906 56.400 -0.006 0.000 0.869 12 E CB 0.332 30.027 29.700 -0.008 0.000 0.836 12 E HN 0.397 nan 8.360 nan 0.000 0.520 13 V N 1.426 121.332 119.914 -0.013 0.000 2.459 13 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 13 V C 0.207 176.280 176.094 -0.034 0.000 1.029 13 V CA -0.717 61.571 62.300 -0.019 0.000 0.874 13 V CB 1.413 33.223 31.823 -0.022 0.000 0.985 13 V HN 0.088 nan 8.190 nan 0.000 0.438 14 A N 3.349 126.146 122.820 -0.039 0.000 2.346 14 A HA 0.381 4.701 4.320 -0.000 0.000 0.252 14 A C 1.033 178.552 177.584 -0.108 0.000 1.089 14 A CA -0.133 51.870 52.037 -0.057 0.000 0.797 14 A CB 0.216 19.190 19.000 -0.043 0.000 1.047 14 A HN 0.924 nan 8.150 nan 0.000 0.494 15 E N -0.202 119.930 120.200 -0.114 0.000 2.152 15 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 15 E C -0.002 176.445 176.600 -0.254 0.000 0.983 15 E CA 0.771 57.071 56.400 -0.167 0.000 0.818 15 E CB 0.072 29.703 29.700 -0.115 0.000 0.758 15 E HN 0.497 nan 8.360 nan 0.000 0.467 16 R N 0.517 120.902 120.500 -0.191 0.000 2.338 16 R HA 0.350 4.690 4.340 -0.000 0.000 0.317 16 R C -1.118 175.077 176.300 -0.174 0.000 0.968 16 R CA -0.273 55.703 56.100 -0.206 0.000 0.849 16 R CB 1.841 32.067 30.300 -0.123 0.000 1.128 16 R HN -0.166 nan 8.270 nan 0.000 0.448 17 V N 4.131 123.921 119.914 -0.205 0.000 2.656 17 V HA 0.394 4.514 4.120 -0.000 0.000 0.307 17 V C -0.681 175.432 176.094 0.033 0.000 1.051 17 V CA -0.950 61.312 62.300 -0.063 0.000 0.893 17 V CB 2.129 33.952 31.823 -0.000 0.000 0.999 17 V HN 0.611 nan 8.190 nan 0.000 0.426 18 L N 5.988 127.240 121.223 0.049 0.000 2.264 18 L HA 0.737 5.077 4.340 -0.000 0.000 0.289 18 L C -0.424 176.531 176.870 0.142 0.000 1.044 18 L CA -0.526 54.360 54.840 0.076 0.000 0.807 18 L CB 1.361 43.430 42.059 0.016 0.000 1.192 18 L HN 0.688 nan 8.230 nan 0.000 0.425 19 V N 4.493 124.527 119.914 0.200 0.000 2.459 19 V HA 0.785 4.905 4.120 -0.000 0.000 0.295 19 V C -0.344 175.895 176.094 0.241 0.000 1.029 19 V CA -0.493 61.949 62.300 0.236 0.000 0.874 19 V CB 1.460 33.453 31.823 0.285 0.000 0.985 19 V HN 0.571 nan 8.190 nan 0.000 0.438 20 V N 1.800 121.762 119.914 0.080 0.000 2.914 20 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 20 V C 0.954 176.691 176.094 -0.596 0.000 1.084 20 V CA 0.235 62.469 62.300 -0.109 0.000 0.963 20 V CB 1.479 33.295 31.823 -0.012 0.000 1.025 20 V HN 1.000 nan 8.190 nan 0.000 0.432 21 G N 0.698 109.099 108.800 -0.665 0.000 2.430 21 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 21 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 21 G C 0.348 175.082 174.900 -0.276 0.000 1.146 21 G CA 0.835 45.527 45.100 -0.681 0.000 0.793 21 G HN 0.833 nan 8.290 nan 0.000 0.537 22 D N 0.509 120.802 120.400 -0.179 0.000 2.313 22 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 22 D C -1.024 175.243 176.300 -0.055 0.000 1.142 22 D CA -2.556 51.383 54.000 -0.102 0.000 0.847 22 D CB 2.071 42.820 40.800 -0.085 0.000 1.082 22 D HN 0.023 nan 8.370 nan 0.000 0.480 23 P HA -0.079 nan 4.420 nan 0.000 0.222 23 P C 1.253 178.578 177.300 0.041 0.000 1.147 23 P CA 0.702 63.813 63.100 0.018 0.000 0.790 23 P CB 0.263 31.958 31.700 -0.008 0.000 0.780 24 G N 0.386 109.190 108.800 0.007 0.000 2.422 24 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 24 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 24 G C 1.891 176.795 174.900 0.006 0.000 1.140 24 G CA 0.290 45.395 45.100 0.010 0.000 0.775 24 G HN 0.254 nan 8.290 nan 0.000 0.545 25 R N 0.369 120.868 120.500 -0.002 0.000 2.115 25 R HA 0.136 4.476 4.340 -0.000 0.000 0.226 25 R C 2.823 179.134 176.300 0.018 0.000 1.100 25 R CA 1.184 57.285 56.100 0.002 0.000 0.980 25 R CB -0.270 30.021 30.300 -0.014 0.000 0.875 25 R HN 0.266 nan 8.270 nan 0.000 0.445 26 A N 1.202 124.050 122.820 0.046 0.000 1.877 26 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 26 A C 2.185 179.748 177.584 -0.035 0.000 1.186 26 A CA 1.548 53.640 52.037 0.091 0.000 0.620 26 A CB -0.585 18.542 19.000 0.211 0.000 0.822 26 A HN 0.377 nan 8.150 nan 0.000 0.443 27 R N -0.983 119.508 120.500 -0.015 0.000 2.073 27 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 27 R C 2.074 178.227 176.300 -0.245 0.000 1.134 27 R CA 1.700 57.657 56.100 -0.239 0.000 0.952 27 R CB -0.425 29.879 30.300 0.007 0.000 0.850 27 R HN 0.429 nan 8.270 nan 0.000 0.433 28 L N 0.991 122.152 121.223 -0.103 0.000 2.017 28 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 28 L C 1.930 178.755 176.870 -0.076 0.000 1.073 28 L CA 1.686 56.484 54.840 -0.070 0.000 0.745 28 L CB -0.317 41.730 42.059 -0.021 0.000 0.894 28 L HN 0.248 nan 8.230 nan 0.000 0.432 29 L N -0.686 120.500 121.223 -0.062 0.000 2.376 29 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 29 L C 2.478 179.291 176.870 -0.095 0.000 1.133 29 L CA 0.996 55.812 54.840 -0.041 0.000 0.816 29 L CB -0.805 41.262 42.059 0.014 0.000 0.933 29 L HN 0.484 nan 8.230 nan 0.000 0.449 30 S N -1.081 114.486 115.700 -0.221 0.000 2.469 30 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 30 S C 1.910 176.412 174.600 -0.163 0.000 0.998 30 S CA 1.247 59.275 58.200 -0.287 0.000 0.957 30 S CB -0.762 61.952 63.200 -0.810 0.000 0.764 30 S HN 0.578 nan 8.310 nan 0.000 0.514 31 T N -0.455 114.025 114.554 -0.123 0.000 3.118 31 T HA 0.268 4.618 4.350 -0.000 0.000 0.260 31 T C 1.397 176.090 174.700 -0.012 0.000 1.139 31 T CA 0.190 62.254 62.100 -0.061 0.000 1.085 31 T CB -0.540 68.298 68.868 -0.051 0.000 0.934 31 T HN 0.434 nan 8.240 nan 0.000 0.518 32 L N 0.078 121.306 121.223 0.008 0.000 2.558 32 L HA 0.405 4.745 4.340 -0.000 0.000 0.225 32 L C 0.694 177.649 176.870 0.141 0.000 1.128 32 L CA 0.048 54.935 54.840 0.077 0.000 0.868 32 L CB -0.154 41.956 42.059 0.084 0.000 1.006 32 L HN 0.267 nan 8.230 nan 0.000 0.454 33 L N -0.818 120.456 121.223 0.085 0.000 2.387 33 L HA 0.338 4.678 4.340 -0.000 0.000 0.266 33 L C 0.032 176.933 176.870 0.051 0.000 1.059 33 L CA -0.598 54.305 54.840 0.105 0.000 0.801 33 L CB 0.935 43.041 42.059 0.080 0.000 1.223 33 L HN -0.006 nan 8.230 nan 0.000 0.456 34 Q N 1.181 121.007 119.800 0.043 0.000 2.257 34 Q HA 0.206 4.546 4.340 -0.000 0.000 0.255 34 Q C -0.653 175.362 176.000 0.026 0.000 0.920 34 Q CA -0.533 55.281 55.803 0.018 0.000 0.927 34 Q CB 1.050 29.788 28.738 -0.001 0.000 1.229 34 Q HN 0.467 nan 8.270 nan 0.000 0.433 35 N N 1.453 120.166 118.700 0.022 0.000 2.705 35 N HA -0.133 4.607 4.740 -0.000 0.000 0.255 35 N C -2.642 172.896 175.510 0.047 0.000 1.008 35 N CA 0.333 53.401 53.050 0.029 0.000 0.742 35 N CB -1.124 37.377 38.487 0.023 0.000 0.906 35 N HN 0.405 nan 8.380 nan 0.000 0.541 36 P HA 0.070 nan 4.420 nan 0.000 0.271 36 P C 0.037 177.419 177.300 0.138 0.000 1.216 36 P CA 0.376 63.534 63.100 0.096 0.000 0.771 36 P CB 0.569 32.303 31.700 0.056 0.000 0.864 37 K N 2.418 122.915 120.400 0.162 0.000 2.378 37 K HA 0.531 4.851 4.320 -0.000 0.000 0.252 37 K C -1.062 175.608 176.600 0.115 0.000 0.931 37 K CA -1.224 55.139 56.287 0.126 0.000 0.794 37 K CB 1.369 33.907 32.500 0.063 0.000 1.181 37 K HN 0.128 nan 8.250 nan 0.000 0.425 38 L N 3.778 125.021 121.223 0.034 0.000 2.407 38 L HA 0.118 4.458 4.340 -0.000 0.000 0.282 38 L C 0.776 177.558 176.870 -0.147 0.000 1.110 38 L CA 0.594 55.304 54.840 -0.215 0.000 0.863 38 L CB 0.548 42.489 42.059 -0.196 0.000 1.207 38 L HN 0.951 nan 8.230 nan 0.000 0.454 39 T N 0.819 115.280 114.554 -0.155 0.000 3.065 39 T HA 0.233 4.583 4.350 -0.000 0.000 0.252 39 T C 0.606 175.258 174.700 -0.080 0.000 1.099 39 T CA 0.197 62.248 62.100 -0.081 0.000 1.063 39 T CB -0.339 68.503 68.868 -0.043 0.000 0.948 39 T HN 0.550 nan 8.240 nan 0.000 0.506 40 N N 0.607 119.233 118.700 -0.123 0.000 2.710 40 N HA 0.220 4.960 4.740 -0.000 0.000 0.257 40 N C -0.476 174.980 175.510 -0.090 0.000 1.140 40 N CA -0.558 52.449 53.050 -0.070 0.000 0.953 40 N CB 1.562 40.037 38.487 -0.020 0.000 1.664 40 N HN 0.281 nan 8.380 nan 0.000 0.497 41 E N 0.888 121.062 120.200 -0.043 0.000 2.702 41 E HA 0.142 4.492 4.350 -0.000 0.000 0.225 41 E C -0.598 176.004 176.600 0.003 0.000 0.942 41 E CA -0.466 55.911 56.400 -0.037 0.000 1.210 41 E CB -0.052 29.614 29.700 -0.057 0.000 1.143 41 E HN 0.430 nan 8.360 nan 0.000 0.544 42 N N 2.187 120.909 118.700 0.036 0.000 2.407 42 N HA -0.032 4.708 4.740 -0.000 0.000 0.250 42 N C -0.045 175.523 175.510 0.097 0.000 1.236 42 N CA 0.564 53.648 53.050 0.057 0.000 0.879 42 N CB 0.287 38.817 38.487 0.071 0.000 1.088 42 N HN 0.219 nan 8.380 nan 0.000 0.450 43 R N 1.967 122.488 120.500 0.035 0.000 3.847 43 R HA -0.235 4.105 4.340 -0.000 0.000 0.304 43 R C 0.942 177.067 176.300 -0.291 0.000 1.203 43 R CA 0.789 56.864 56.100 -0.042 0.000 0.835 43 R CB -2.059 28.328 30.300 0.146 0.000 1.253 43 R HN 1.013 nan 8.270 nan 0.000 0.516 44 G N -0.835 107.852 108.800 -0.188 0.000 2.184 44 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 44 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 44 G C 0.177 174.932 174.900 -0.242 0.000 0.975 44 G CA 0.356 45.313 45.100 -0.237 0.000 0.642 44 G HN 0.368 nan 8.290 nan 0.000 0.536 45 F N 2.051 121.996 119.950 -0.009 0.000 2.652 45 F HA 0.426 4.953 4.527 -0.000 0.000 0.352 45 F C 1.412 177.192 175.800 -0.033 0.000 1.259 45 F CA -0.640 57.352 58.000 -0.012 0.000 1.249 45 F CB 0.124 39.126 39.000 0.002 0.000 1.628 45 F HN -0.002 nan 8.300 nan 0.000 0.654 46 L N 2.806 124.082 121.223 0.088 0.000 2.559 46 L HA 0.122 4.462 4.340 -0.000 0.000 0.274 46 L C -0.078 176.783 176.870 -0.016 0.000 1.205 46 L CA -0.144 54.686 54.840 -0.017 0.000 0.907 46 L CB 0.083 42.168 42.059 0.043 0.000 1.153 46 L HN 0.122 nan 8.230 nan 0.000 0.490 47 V N 4.211 124.018 119.914 -0.179 0.000 2.577 47 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 47 V C -0.823 175.107 176.094 -0.273 0.000 1.042 47 V CA -0.625 61.619 62.300 -0.093 0.000 0.872 47 V CB 1.774 33.577 31.823 -0.033 0.000 0.998 47 V HN 0.401 nan 8.190 nan 0.000 0.423 48 Y N 1.467 121.786 120.300 0.031 0.000 2.485 48 Y HA 0.726 5.276 4.550 -0.000 0.000 0.345 48 Y C 0.485 176.396 175.900 0.018 0.000 0.998 48 Y CA -0.713 57.401 58.100 0.024 0.000 1.059 48 Y CB 2.560 41.034 38.460 0.024 0.000 1.234 48 Y HN 0.519 nan 8.280 nan 0.000 0.461 49 T N 1.665 116.317 114.554 0.163 0.000 2.848 49 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 49 T C -0.125 174.631 174.700 0.094 0.000 0.995 49 T CA -0.739 61.418 62.100 0.096 0.000 0.970 49 T CB 1.556 70.453 68.868 0.049 0.000 0.976 49 T HN 0.982 nan 8.240 nan 0.000 0.441 50 G N 1.979 110.824 108.800 0.076 0.000 2.634 50 G HA2 0.634 4.594 3.960 -0.000 0.000 0.309 50 G HA3 0.634 4.594 3.960 -0.000 0.000 0.309 50 G C -1.887 173.050 174.900 0.063 0.000 1.299 50 G CA -0.832 44.308 45.100 0.067 0.000 0.798 50 G HN 0.471 nan 8.290 nan 0.000 0.490 51 K N -0.388 120.050 120.400 0.064 0.000 2.207 51 K HA 0.522 4.842 4.320 -0.000 0.000 0.255 51 K C -1.996 174.673 176.600 0.114 0.000 0.941 51 K CA -0.669 55.658 56.287 0.066 0.000 0.825 51 K CB 2.670 35.186 32.500 0.027 0.000 1.119 51 K HN 0.536 nan 8.250 nan 0.000 0.430 52 Y N 2.098 122.385 120.300 -0.022 0.000 2.354 52 Y HA 0.144 4.694 4.550 -0.000 0.000 0.330 52 Y C -0.424 175.457 175.900 -0.032 0.000 1.011 52 Y CA -0.541 57.541 58.100 -0.030 0.000 1.099 52 Y CB 0.974 39.412 38.460 -0.037 0.000 1.179 52 Y HN 0.718 nan 8.280 nan 0.000 0.442 53 N N 4.238 122.700 118.700 -0.396 0.000 2.727 53 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 53 N C 0.972 176.427 175.510 -0.092 0.000 1.048 53 N CA 1.726 54.626 53.050 -0.250 0.000 0.714 53 N CB -1.144 37.222 38.487 -0.202 0.000 0.959 53 N HN 1.396 nan 8.380 nan 0.000 0.544 54 G N -1.508 107.249 108.800 -0.071 0.000 2.189 54 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 54 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 54 G C -0.200 174.696 174.900 -0.006 0.000 0.975 54 G CA 0.882 45.962 45.100 -0.034 0.000 0.644 54 G HN 0.481 nan 8.290 nan 0.000 0.537 55 E N 0.670 120.881 120.200 0.018 0.000 2.183 55 E HA 0.488 4.838 4.350 -0.000 0.000 0.271 55 E C -0.043 176.583 176.600 0.042 0.000 0.919 55 E CA -0.349 56.068 56.400 0.029 0.000 0.781 55 E CB 1.341 31.065 29.700 0.039 0.000 1.140 55 E HN 0.115 nan 8.360 nan 0.000 0.402 56 T N 1.735 116.302 114.554 0.022 0.000 2.851 56 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 56 T C 0.264 174.972 174.700 0.013 0.000 0.977 56 T CA -0.406 61.706 62.100 0.021 0.000 1.126 56 T CB 0.349 69.221 68.868 0.007 0.000 0.916 56 T HN 0.358 nan 8.240 nan 0.000 0.529 57 V N 0.370 120.297 119.914 0.021 0.000 3.188 57 V HA 0.906 5.026 4.120 -0.000 0.000 0.305 57 V C -0.617 175.486 176.094 0.014 0.000 1.232 57 V CA -0.935 61.365 62.300 -0.000 0.000 1.043 57 V CB 2.312 34.129 31.823 -0.010 0.000 1.068 57 V HN 0.734 nan 8.190 nan 0.000 0.439 58 S N 1.248 116.950 115.700 0.005 0.000 2.599 58 S HA 0.839 5.309 4.470 -0.000 0.000 0.294 58 S C -0.778 173.855 174.600 0.055 0.000 1.094 58 S CA -0.621 57.603 58.200 0.040 0.000 0.931 58 S CB 1.600 64.816 63.200 0.026 0.000 1.093 58 S HN 0.747 nan 8.310 nan 0.000 0.488 59 I N 1.942 122.576 120.570 0.107 0.000 2.439 59 I HA 0.596 4.766 4.170 -0.000 0.000 0.285 59 I C -0.323 175.891 176.117 0.162 0.000 1.021 59 I CA -0.519 60.856 61.300 0.124 0.000 1.091 59 I CB 1.478 39.551 38.000 0.123 0.000 1.242 59 I HN 0.660 nan 8.210 nan 0.000 0.439 60 A N 4.153 127.054 122.820 0.136 0.000 2.374 60 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 60 A C -0.272 177.384 177.584 0.120 0.000 1.094 60 A CA -0.521 51.592 52.037 0.125 0.000 0.765 60 A CB 1.342 20.401 19.000 0.098 0.000 1.268 60 A HN 0.567 nan 8.150 nan 0.000 0.438 61 T N 1.518 116.152 114.554 0.134 0.000 2.817 61 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 61 T C 0.581 175.412 174.700 0.218 0.000 0.964 61 T CA 0.350 62.523 62.100 0.121 0.000 1.085 61 T CB 0.369 69.337 68.868 0.166 0.000 0.921 61 T HN 0.839 nan 8.240 nan 0.000 0.502 62 H N 0.202 119.371 119.070 0.166 0.000 2.893 62 H HA 0.552 5.108 4.556 -0.000 0.000 0.270 62 H C 1.033 176.502 175.328 0.235 0.000 1.095 62 H CA -0.234 55.874 56.048 0.101 0.000 1.186 62 H CB -0.233 29.503 29.762 -0.044 0.000 1.562 62 H HN 0.941 nan 8.280 nan 0.000 0.536 63 G N 0.815 109.775 108.800 0.266 0.000 2.598 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 63 G C -0.517 174.492 174.900 0.182 0.000 1.302 63 G CA -0.066 45.158 45.100 0.206 0.000 0.903 63 G HN 0.408 nan 8.290 nan 0.000 0.575 64 I N 1.580 122.220 120.570 0.116 0.000 2.474 64 I HA 0.634 4.804 4.170 -0.000 0.000 0.294 64 I C 0.737 176.886 176.117 0.054 0.000 1.005 64 I CA 0.193 61.536 61.300 0.072 0.000 1.113 64 I CB 1.381 39.373 38.000 -0.013 0.000 1.289 64 I HN 2.158 nan 8.210 nan 0.000 0.436 65 G N 3.368 112.182 108.800 0.024 0.000 2.650 65 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.686 65 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.686 65 G C 0.490 175.356 174.900 -0.057 0.000 1.205 65 G CA -0.429 44.662 45.100 -0.014 0.000 0.781 65 G HN 0.986 nan 8.290 nan 0.000 0.648 66 G N 0.733 109.484 108.800 -0.081 0.000 2.446 66 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 66 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 66 G C 0.146 174.970 174.900 -0.127 0.000 1.168 66 G CA 2.082 47.099 45.100 -0.137 0.000 0.771 66 G HN 0.697 nan 8.290 nan 0.000 0.551 67 P HA -0.074 nan 4.420 nan 0.000 0.216 67 P C 2.254 179.510 177.300 -0.072 0.000 1.150 67 P CA 1.717 64.781 63.100 -0.060 0.000 0.837 67 P CB -0.021 31.663 31.700 -0.026 0.000 0.786 68 S N -1.156 114.517 115.700 -0.045 0.000 2.357 68 S HA -0.091 4.379 4.470 -0.000 0.000 0.221 68 S C 1.847 176.380 174.600 -0.112 0.000 1.031 68 S CA 0.662 58.849 58.200 -0.023 0.000 0.982 68 S CB -0.942 62.324 63.200 0.109 0.000 0.853 68 S HN -0.009 nan 8.310 nan 0.000 0.458 69 I N 1.153 121.642 120.570 -0.136 0.000 2.394 69 I HA -0.100 4.069 4.170 -0.000 0.000 0.251 69 I C 2.311 178.269 176.117 -0.264 0.000 1.136 69 I CA 1.117 62.264 61.300 -0.256 0.000 1.425 69 I CB -0.419 37.306 38.000 -0.457 0.000 1.079 69 I HN 0.401 nan 8.210 nan 0.000 0.425 70 A N 1.065 123.763 122.820 -0.202 0.000 1.877 70 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 70 A C 2.225 179.737 177.584 -0.120 0.000 1.186 70 A CA 1.701 53.652 52.037 -0.143 0.000 0.620 70 A CB -0.828 18.137 19.000 -0.057 0.000 0.822 70 A HN 0.490 nan 8.150 nan 0.000 0.443 71 I N -0.498 119.970 120.570 -0.171 0.000 2.142 71 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 71 I C 2.402 178.350 176.117 -0.281 0.000 1.078 71 I CA 1.304 62.466 61.300 -0.230 0.000 1.343 71 I CB -0.277 37.489 38.000 -0.389 0.000 1.046 71 I HN 0.168 nan 8.210 nan 0.000 0.405 72 V N 1.036 120.723 119.914 -0.378 0.000 2.332 72 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 72 V C 2.360 178.260 176.094 -0.324 0.000 1.055 72 V CA 1.758 63.817 62.300 -0.402 0.000 1.038 72 V CB -0.533 31.034 31.823 -0.427 0.000 0.651 72 V HN 0.362 nan 8.190 nan 0.000 0.450 73 L N -0.542 120.447 121.223 -0.389 0.000 2.017 73 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 73 L C 2.764 179.365 176.870 -0.448 0.000 1.073 73 L CA 1.518 55.972 54.840 -0.643 0.000 0.745 73 L CB -0.700 40.941 42.059 -0.698 0.000 0.894 73 L HN 0.347 nan 8.230 nan 0.000 0.432 74 E N 0.286 120.419 120.200 -0.112 0.000 2.058 74 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 74 E C 2.048 178.659 176.600 0.019 0.000 0.997 74 E CA 1.400 57.859 56.400 0.098 0.000 0.801 74 E CB -0.153 29.630 29.700 0.138 0.000 0.746 74 E HN 0.592 nan 8.360 nan 0.000 0.450 75 E N 0.600 120.774 120.200 -0.044 0.000 2.106 75 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 75 E C 2.399 178.978 176.600 -0.035 0.000 0.984 75 E CA 0.504 56.889 56.400 -0.025 0.000 0.806 75 E CB -0.109 29.569 29.700 -0.037 0.000 0.750 75 E HN 0.223 nan 8.360 nan 0.000 0.458 76 L N 0.668 121.847 121.223 -0.074 0.000 2.093 76 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 76 L C 2.611 179.467 176.870 -0.023 0.000 1.085 76 L CA 0.896 55.721 54.840 -0.025 0.000 0.755 76 L CB -0.466 41.623 42.059 0.049 0.000 0.904 76 L HN 0.127 nan 8.230 nan 0.000 0.435 77 A N -0.243 122.538 122.820 -0.066 0.000 1.933 77 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 77 A C 2.268 179.873 177.584 0.036 0.000 1.175 77 A CA 1.518 53.517 52.037 -0.063 0.000 0.628 77 A CB -0.445 18.507 19.000 -0.080 0.000 0.814 77 A HN 0.351 nan 8.150 nan 0.000 0.444 78 M N -0.696 118.934 119.600 0.050 0.000 2.374 78 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 78 M C 1.145 177.461 176.300 0.027 0.000 1.067 78 M CA 1.016 56.349 55.300 0.055 0.000 1.103 78 M CB -0.231 32.401 32.600 0.053 0.000 1.402 78 M HN 0.314 nan 8.290 nan 0.000 0.444 79 L N -1.024 120.203 121.223 0.007 0.000 2.611 79 L HA 0.246 4.586 4.340 -0.000 0.000 0.229 79 L C 1.207 178.067 176.870 -0.017 0.000 1.137 79 L CA 0.168 55.006 54.840 -0.004 0.000 0.901 79 L CB -0.073 41.981 42.059 -0.009 0.000 1.098 79 L HN 0.561 nan 8.230 nan 0.000 0.456 80 G N -0.273 108.514 108.800 -0.023 0.000 2.192 80 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.193 80 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.193 80 G C 0.283 175.122 174.900 -0.101 0.000 0.999 80 G CA -0.186 44.889 45.100 -0.042 0.000 0.659 80 G HN 0.391 nan 8.290 nan 0.000 0.503 81 A N 0.656 123.384 122.820 -0.153 0.000 2.327 81 A HA 0.714 5.034 4.320 -0.000 0.000 0.283 81 A C 0.924 178.219 177.584 -0.482 0.000 1.127 81 A CA 0.460 52.287 52.037 -0.349 0.000 0.810 81 A CB 0.194 18.964 19.000 -0.383 0.000 1.066 81 A HN 1.012 nan 8.150 nan 0.000 0.492 82 N N 0.432 118.776 118.700 -0.593 0.000 2.036 82 N HA 0.142 4.882 4.740 -0.000 0.000 0.228 82 N C -1.179 174.086 175.510 -0.410 0.000 1.368 82 N CA -0.084 52.726 53.050 -0.401 0.000 0.846 82 N CB 0.899 39.357 38.487 -0.050 0.000 1.145 82 N HN 0.262 nan 8.380 nan 0.000 0.502 83 V N 1.928 121.407 119.914 -0.724 0.000 2.482 83 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 83 V C -1.524 174.177 176.094 -0.656 0.000 1.026 83 V CA -0.477 61.558 62.300 -0.442 0.000 0.856 83 V CB 0.899 32.585 31.823 -0.229 0.000 1.001 83 V HN 0.095 nan 8.190 nan 0.000 0.424 84 F N 4.966 124.906 119.950 -0.016 0.000 2.529 84 F HA 0.670 5.197 4.527 -0.000 0.000 0.320 84 F C -0.082 175.742 175.800 0.040 0.000 1.118 84 F CA -0.682 57.309 58.000 -0.015 0.000 0.915 84 F CB 1.867 40.840 39.000 -0.046 0.000 1.161 84 F HN 0.209 nan 8.300 nan 0.000 0.445 85 I N 3.359 124.054 120.570 0.208 0.000 2.411 85 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 85 I C -0.226 176.007 176.117 0.193 0.000 1.012 85 I CA -0.722 60.680 61.300 0.169 0.000 1.119 85 I CB 1.814 39.865 38.000 0.084 0.000 1.261 85 I HN 0.598 nan 8.210 nan 0.000 0.448 86 R N 5.448 126.071 120.500 0.206 0.000 2.390 86 R HA 0.210 4.550 4.340 -0.000 0.000 0.291 86 R C -1.611 174.862 176.300 0.287 0.000 1.070 86 R CA -0.123 56.108 56.100 0.219 0.000 1.014 86 R CB 0.747 31.125 30.300 0.129 0.000 1.007 86 R HN 0.504 nan 8.270 nan 0.000 0.466 87 Y N 4.107 124.481 120.300 0.124 0.000 2.426 87 Y HA 0.495 5.045 4.550 -0.000 0.000 0.325 87 Y C -0.501 175.460 175.900 0.102 0.000 0.989 87 Y CA -0.688 57.478 58.100 0.111 0.000 1.284 87 Y CB 1.150 39.669 38.460 0.098 0.000 1.104 87 Y HN 0.798 nan 8.280 nan 0.000 0.481 88 G N 1.887 110.674 108.800 -0.022 0.000 3.251 88 G HA2 0.607 4.567 3.960 -0.000 0.000 0.248 88 G HA3 0.607 4.567 3.960 -0.000 0.000 0.248 88 G C -0.926 173.883 174.900 -0.153 0.000 1.320 88 G CA -0.620 44.421 45.100 -0.098 0.000 0.982 88 G HN 0.534 nan 8.290 nan 0.000 0.575 89 T N -3.172 111.324 114.554 -0.097 0.000 2.908 89 T HA 0.728 5.078 4.350 -0.000 0.000 0.290 89 T C -0.505 174.168 174.700 -0.044 0.000 1.034 89 T CA -0.587 61.462 62.100 -0.085 0.000 1.010 89 T CB 2.062 70.873 68.868 -0.095 0.000 1.068 89 T HN 0.787 nan 8.240 nan 0.000 0.481 90 T N -0.518 114.013 114.554 -0.039 0.000 2.816 90 T HA 0.703 5.053 4.350 -0.000 0.000 0.299 90 T C -0.806 173.870 174.700 -0.040 0.000 1.230 90 T CA -0.410 61.675 62.100 -0.026 0.000 1.007 90 T CB 1.424 70.286 68.868 -0.010 0.000 1.289 90 T HN 1.184 nan 8.240 nan 0.000 0.508 91 G N 1.142 109.920 108.800 -0.036 0.000 2.422 91 G HA2 0.657 4.617 3.960 -0.000 0.000 0.317 91 G HA3 0.657 4.617 3.960 -0.000 0.000 0.317 91 G C -0.107 174.770 174.900 -0.039 0.000 1.210 91 G CA -0.179 44.889 45.100 -0.054 0.000 0.930 91 G HN 0.946 nan 8.290 nan 0.000 0.468 92 A N 2.076 124.853 122.820 -0.071 0.000 2.407 92 A HA 0.526 4.846 4.320 -0.000 0.000 0.248 92 A C 0.912 178.452 177.584 -0.073 0.000 1.082 92 A CA -0.299 51.679 52.037 -0.099 0.000 0.785 92 A CB 0.472 19.368 19.000 -0.174 0.000 1.020 92 A HN 0.741 nan 8.150 nan 0.000 0.489 93 L N 1.636 122.812 121.223 -0.077 0.000 2.766 93 L HA 0.183 4.523 4.340 -0.000 0.000 0.242 93 L C -0.188 176.625 176.870 -0.096 0.000 1.136 93 L CA 0.020 54.842 54.840 -0.031 0.000 0.933 93 L CB 0.146 42.222 42.059 0.028 0.000 1.241 93 L HN 0.622 nan 8.230 nan 0.000 0.522 94 V N -4.527 115.251 119.914 -0.227 0.000 2.823 94 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 94 V C -1.942 173.925 176.094 -0.378 0.000 1.072 94 V CA -1.595 60.511 62.300 -0.325 0.000 0.937 94 V CB 1.598 33.080 31.823 -0.567 0.000 1.013 94 V HN -0.180 nan 8.190 nan 0.000 0.430 95 P HA -0.133 nan 4.420 nan 0.000 0.221 95 P C 1.223 178.456 177.300 -0.113 0.000 1.150 95 P CA 1.527 64.551 63.100 -0.125 0.000 0.800 95 P CB -0.075 31.616 31.700 -0.016 0.000 0.787 96 Y N -0.886 119.368 120.300 -0.077 0.000 2.583 96 Y HA 0.298 4.847 4.550 -0.000 0.000 0.293 96 Y C 1.044 176.858 175.900 -0.144 0.000 1.157 96 Y CA -0.873 57.182 58.100 -0.075 0.000 1.315 96 Y CB -1.302 37.130 38.460 -0.047 0.000 1.021 96 Y HN -0.225 nan 8.280 nan 0.000 0.536 97 I N 3.022 123.298 120.570 -0.489 0.000 2.342 97 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 97 I C -0.494 175.525 176.117 -0.162 0.000 1.010 97 I CA -0.433 60.597 61.300 -0.450 0.000 1.308 97 I CB 0.598 38.178 38.000 -0.701 0.000 1.400 97 I HN 0.184 nan 8.210 nan 0.000 0.488 98 N N 6.650 125.344 118.700 -0.010 0.000 2.472 98 N HA 0.467 5.207 4.740 -0.000 0.000 0.289 98 N C -0.453 175.052 175.510 -0.008 0.000 1.156 98 N CA -0.710 52.345 53.050 0.007 0.000 0.940 98 N CB 1.697 40.218 38.487 0.056 0.000 1.200 98 N HN 0.390 nan 8.380 nan 0.000 0.511 99 L N 0.520 121.730 121.223 -0.021 0.000 2.525 99 L HA 0.091 4.431 4.340 -0.000 0.000 0.278 99 L C 1.637 178.479 176.870 -0.047 0.000 1.218 99 L CA 0.416 55.232 54.840 -0.039 0.000 0.878 99 L CB -0.190 41.853 42.059 -0.027 0.000 1.127 99 L HN 0.922 nan 8.230 nan 0.000 0.492 100 G N 1.488 110.231 108.800 -0.094 0.000 2.217 100 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 100 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 100 G C 0.276 174.978 174.900 -0.330 0.000 0.990 100 G CA -0.009 44.999 45.100 -0.154 0.000 0.627 100 G HN 0.655 nan 8.290 nan 0.000 0.522 101 E N -0.774 119.297 120.200 -0.215 0.000 2.385 101 E HA 0.603 4.953 4.350 -0.000 0.000 0.254 101 E C -0.429 175.983 176.600 -0.314 0.000 1.228 101 E CA -0.494 55.789 56.400 -0.196 0.000 0.956 101 E CB 0.513 30.312 29.700 0.166 0.000 1.116 101 E HN 0.388 nan 8.360 nan 0.000 0.507 102 Y N -0.553 119.915 120.300 0.280 0.000 2.562 102 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 102 Y C -0.103 175.939 175.900 0.237 0.000 1.025 102 Y CA -0.862 57.376 58.100 0.230 0.000 1.082 102 Y CB 1.213 39.797 38.460 0.207 0.000 1.264 102 Y HN 0.211 nan 8.280 nan 0.000 0.478 103 I N 3.287 124.038 120.570 0.302 0.000 2.447 103 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 103 I C -1.028 175.156 176.117 0.112 0.000 1.023 103 I CA -0.515 60.925 61.300 0.234 0.000 1.083 103 I CB 1.549 39.655 38.000 0.177 0.000 1.245 103 I HN 0.448 nan 8.210 nan 0.000 0.434 104 I N 6.834 127.442 120.570 0.064 0.000 2.304 104 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 104 I C -0.055 176.097 176.117 0.059 0.000 1.018 104 I CA -0.753 60.521 61.300 -0.045 0.000 1.260 104 I CB 1.404 39.288 38.000 -0.194 0.000 1.390 104 I HN 0.198 nan 8.210 nan 0.000 0.475 105 V N 5.596 125.572 119.914 0.104 0.000 2.555 105 V HA 0.059 4.179 4.120 -0.000 0.000 0.286 105 V C 1.272 177.435 176.094 0.114 0.000 1.044 105 V CA 0.096 62.501 62.300 0.174 0.000 1.026 105 V CB 1.041 33.056 31.823 0.320 0.000 0.981 105 V HN 0.923 nan 8.190 nan 0.000 0.480 106 T N 0.092 114.710 114.554 0.108 0.000 3.023 106 T HA 0.518 4.868 4.350 -0.000 0.000 0.253 106 T C 0.592 175.311 174.700 0.033 0.000 1.038 106 T CA 0.376 62.498 62.100 0.038 0.000 0.962 106 T CB 0.524 69.433 68.868 0.068 0.000 1.018 106 T HN 1.199 nan 8.240 nan 0.000 0.521 107 G N -0.047 108.849 108.800 0.160 0.000 2.387 107 G HA2 0.579 4.539 3.960 -0.000 0.000 0.294 107 G HA3 0.579 4.539 3.960 -0.000 0.000 0.294 107 G C -2.038 173.079 174.900 0.362 0.000 1.509 107 G CA -0.402 44.834 45.100 0.226 0.000 0.806 107 G HN 0.619 nan 8.290 nan 0.000 0.546 108 A N 0.295 123.352 122.820 0.394 0.000 2.359 108 A HA 0.858 5.178 4.320 -0.000 0.000 0.303 108 A C 0.073 177.839 177.584 0.303 0.000 1.066 108 A CA -0.355 51.859 52.037 0.296 0.000 0.730 108 A CB 1.568 20.686 19.000 0.197 0.000 1.211 108 A HN 1.225 nan 8.150 nan 0.000 0.439 109 S N 1.019 116.873 115.700 0.258 0.000 2.586 109 S HA 0.748 5.218 4.470 -0.000 0.000 0.274 109 S C -0.716 174.090 174.600 0.343 0.000 1.281 109 S CA -0.071 58.286 58.200 0.263 0.000 1.035 109 S CB 0.499 63.870 63.200 0.286 0.000 0.962 109 S HN 0.943 nan 8.310 nan 0.000 0.512 110 Y N -0.632 119.736 120.300 0.114 0.000 2.656 110 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 110 Y C -1.108 174.852 175.900 0.100 0.000 1.179 110 Y CA -1.403 56.738 58.100 0.068 0.000 1.050 110 Y CB 0.566 38.885 38.460 -0.235 0.000 1.308 110 Y HN 0.379 nan 8.280 nan 0.000 0.456 111 N N 2.259 121.119 118.700 0.267 0.000 2.479 111 N HA 0.187 4.927 4.740 -0.000 0.000 0.285 111 N C -0.713 174.888 175.510 0.152 0.000 1.075 111 N CA -0.541 52.612 53.050 0.172 0.000 0.967 111 N CB 1.723 40.376 38.487 0.276 0.000 1.137 111 N HN 0.859 nan 8.380 nan 0.000 0.472 112 Q N 0.614 120.444 119.800 0.050 0.000 2.535 112 Q HA 0.531 4.871 4.340 -0.000 0.000 0.228 112 Q C 0.611 176.734 176.000 0.205 0.000 1.062 112 Q CA -0.375 55.503 55.803 0.126 0.000 0.967 112 Q CB 0.446 29.216 28.738 0.053 0.000 1.273 112 Q HN 0.696 nan 8.270 nan 0.000 0.554 113 G N -1.062 107.899 108.800 0.268 0.000 2.409 113 G HA2 0.263 4.223 3.960 -0.000 0.000 0.421 113 G HA3 0.263 4.223 3.960 -0.000 0.000 0.421 113 G C 0.461 175.571 174.900 0.350 0.000 1.259 113 G CA -0.198 45.047 45.100 0.242 0.000 1.011 113 G HN 1.551 nan 8.290 nan 0.000 0.497 114 G N -0.390 108.563 108.800 0.256 0.000 2.678 114 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.362 114 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.362 114 G C 1.764 176.791 174.900 0.213 0.000 1.169 114 G CA 2.445 47.679 45.100 0.223 0.000 0.933 114 G HN 2.071 nan 8.290 nan 0.000 0.587 115 L N -0.441 120.854 121.223 0.121 0.000 2.043 115 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 115 L C 2.891 179.758 176.870 -0.004 0.000 1.075 115 L CA 2.666 57.495 54.840 -0.018 0.000 0.752 115 L CB -0.318 41.629 42.059 -0.186 0.000 0.891 115 L HN 0.464 nan 8.230 nan 0.000 0.432 116 F N -1.616 118.430 119.950 0.159 0.000 2.206 116 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 116 F C 2.334 178.262 175.800 0.214 0.000 1.090 116 F CA 1.486 59.582 58.000 0.160 0.000 1.323 116 F CB -0.880 38.205 39.000 0.141 0.000 1.028 116 F HN 0.118 nan 8.300 nan 0.000 0.492 117 Y N 1.307 121.769 120.300 0.270 0.000 2.181 117 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 117 Y C 2.297 178.253 175.900 0.094 0.000 1.146 117 Y CA 1.566 59.766 58.100 0.167 0.000 1.164 117 Y CB -0.743 37.795 38.460 0.131 0.000 0.982 117 Y HN 0.116 nan 8.280 nan 0.000 0.515 118 Q N -1.589 118.183 119.800 -0.047 0.000 2.119 118 Q HA -0.212 4.128 4.340 -0.000 0.000 0.201 118 Q C 1.858 177.709 176.000 -0.247 0.000 0.972 118 Q CA 1.844 57.500 55.803 -0.245 0.000 0.847 118 Q CB -0.287 28.319 28.738 -0.220 0.000 0.903 118 Q HN 0.556 nan 8.270 nan 0.000 0.433 119 Y N -0.074 120.158 120.300 -0.115 0.000 2.269 119 Y HA -0.033 4.517 4.550 -0.000 0.000 0.294 119 Y C 1.878 177.731 175.900 -0.077 0.000 1.120 119 Y CA 0.761 58.795 58.100 -0.110 0.000 1.159 119 Y CB 0.185 38.563 38.460 -0.137 0.000 1.024 119 Y HN 0.010 nan 8.280 nan 0.000 0.532 120 L N -1.029 120.280 121.223 0.143 0.000 2.341 120 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 120 L C 0.870 177.761 176.870 0.035 0.000 1.115 120 L CA 0.712 55.617 54.840 0.108 0.000 0.820 120 L CB -0.170 41.998 42.059 0.183 0.000 0.944 120 L HN 0.156 nan 8.230 nan 0.000 0.452 121 R N -0.264 120.190 120.500 -0.077 0.000 3.840 121 R HA -0.169 4.171 4.340 -0.000 0.000 0.464 121 R C -0.446 175.833 176.300 -0.036 0.000 0.986 121 R CA 1.127 57.120 56.100 -0.178 0.000 1.305 121 R CB -1.806 28.439 30.300 -0.091 0.000 1.950 121 R HN 0.654 nan 8.270 nan 0.000 0.526 122 D N -2.186 118.307 120.400 0.156 0.000 2.792 122 D HA 0.084 4.724 4.640 -0.000 0.000 0.335 122 D C -0.717 175.787 176.300 0.340 0.000 1.353 122 D CA -0.901 53.289 54.000 0.317 0.000 0.839 122 D CB -0.205 40.702 40.800 0.178 0.000 1.396 122 D HN -0.121 nan 8.370 nan 0.000 0.479 123 N N -0.464 118.378 118.700 0.236 0.000 2.327 123 N HA 0.388 5.128 4.740 -0.000 0.000 0.231 123 N C -0.047 175.541 175.510 0.131 0.000 1.130 123 N CA -0.059 53.101 53.050 0.182 0.000 0.845 123 N CB 0.516 39.060 38.487 0.097 0.000 1.073 123 N HN 0.565 nan 8.380 nan 0.000 0.496 124 A N 0.199 123.100 122.820 0.135 0.000 2.498 124 A HA 0.093 4.413 4.320 -0.000 0.000 0.239 124 A C 0.479 178.132 177.584 0.115 0.000 1.068 124 A CA -0.038 52.060 52.037 0.101 0.000 0.766 124 A CB 0.223 19.279 19.000 0.095 0.000 1.003 124 A HN 0.427 nan 8.150 nan 0.000 0.497 125 C N 3.866 123.207 119.300 0.068 0.000 2.145 125 C HA 0.362 4.822 4.460 -0.000 0.000 0.374 125 C C 0.651 175.708 174.990 0.111 0.000 1.035 125 C CA -0.653 58.400 59.018 0.058 0.000 1.431 125 C CB -1.992 25.722 27.740 -0.042 0.000 1.789 125 C HN 0.574 nan 8.230 nan 0.000 0.483 126 V N 3.493 123.516 119.914 0.181 0.000 2.637 126 V HA 0.250 4.370 4.120 -0.000 0.000 0.296 126 V C 1.023 177.222 176.094 0.176 0.000 1.046 126 V CA -0.112 62.281 62.300 0.154 0.000 1.066 126 V CB 0.781 32.697 31.823 0.155 0.000 0.968 126 V HN 0.877 nan 8.190 nan 0.000 0.483 127 A N 4.091 126.985 122.820 0.123 0.000 2.515 127 A HA 0.228 4.548 4.320 -0.000 0.000 0.263 127 A C 0.756 178.433 177.584 0.155 0.000 1.096 127 A CA 0.388 52.499 52.037 0.123 0.000 0.769 127 A CB -0.025 19.019 19.000 0.073 0.000 1.040 127 A HN 0.824 nan 8.150 nan 0.000 0.505 128 S N 2.873 118.707 115.700 0.223 0.000 3.170 128 S HA 0.484 4.954 4.470 -0.000 0.000 0.257 128 S C 0.284 175.055 174.600 0.285 0.000 1.284 128 S CA 0.049 58.421 58.200 0.288 0.000 0.973 128 S CB -0.708 62.698 63.200 0.343 0.000 1.330 128 S HN 1.048 nan 8.310 nan 0.000 0.493 129 T N 2.364 116.966 114.554 0.080 0.000 2.907 129 T HA 0.721 5.071 4.350 -0.000 0.000 0.292 129 T C -3.059 171.296 174.700 -0.575 0.000 1.043 129 T CA -2.019 59.949 62.100 -0.220 0.000 1.003 129 T CB 1.917 70.733 68.868 -0.087 0.000 1.084 129 T HN 0.289 nan 8.240 nan 0.000 0.483 130 P HA 0.312 nan 4.420 nan 0.000 0.282 130 P C -0.763 176.387 177.300 -0.250 0.000 1.287 130 P CA -0.332 62.295 63.100 -0.788 0.000 0.792 130 P CB 0.515 31.716 31.700 -0.832 0.000 1.163 131 D N -0.869 119.470 120.400 -0.101 0.000 2.425 131 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 131 D C 0.951 177.267 176.300 0.027 0.000 1.147 131 D CA -0.142 53.862 54.000 0.006 0.000 0.879 131 D CB -0.049 40.774 40.800 0.037 0.000 1.179 131 D HN 0.176 nan 8.370 nan 0.000 0.456 132 F N 3.266 123.179 119.950 -0.061 0.000 2.069 132 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 132 F C 1.853 177.632 175.800 -0.035 0.000 1.113 132 F CA 1.646 59.616 58.000 -0.049 0.000 1.214 132 F CB -0.059 38.920 39.000 -0.034 0.000 0.978 132 F HN 0.556 nan 8.300 nan 0.000 0.474 133 E N -0.079 120.144 120.200 0.039 0.000 2.038 133 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 133 E C 2.110 178.639 176.600 -0.119 0.000 1.000 133 E CA 1.509 57.873 56.400 -0.060 0.000 0.803 133 E CB -0.548 29.181 29.700 0.048 0.000 0.750 133 E HN 0.343 nan 8.360 nan 0.000 0.448 134 L N 0.986 122.170 121.223 -0.065 0.000 2.046 134 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 134 L C 2.242 179.051 176.870 -0.101 0.000 1.077 134 L CA 1.897 56.701 54.840 -0.060 0.000 0.747 134 L CB -0.689 41.359 42.059 -0.018 0.000 0.896 134 L HN 0.064 nan 8.230 nan 0.000 0.432 135 T N -0.331 114.138 114.554 -0.142 0.000 2.788 135 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 135 T C 1.730 176.298 174.700 -0.220 0.000 1.044 135 T CA 1.391 63.390 62.100 -0.168 0.000 1.139 135 T CB -0.290 68.471 68.868 -0.178 0.000 0.867 135 T HN 0.340 nan 8.240 nan 0.000 0.454 136 N N 1.003 119.518 118.700 -0.308 0.000 2.244 136 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 136 N C 1.837 177.239 175.510 -0.180 0.000 1.016 136 N CA 0.840 53.714 53.050 -0.292 0.000 0.866 136 N CB -0.093 38.151 38.487 -0.405 0.000 0.980 136 N HN 0.422 nan 8.380 nan 0.000 0.430 137 K N 0.614 120.928 120.400 -0.143 0.000 2.097 137 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 137 K C 2.043 178.596 176.600 -0.078 0.000 1.049 137 K CA 0.565 56.797 56.287 -0.091 0.000 0.933 137 K CB -0.067 32.392 32.500 -0.067 0.000 0.717 137 K HN 0.144 nan 8.250 nan 0.000 0.442 138 L N 0.439 121.608 121.223 -0.091 0.000 2.056 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 138 L C 2.315 179.119 176.870 -0.110 0.000 1.078 138 L CA 0.890 55.695 54.840 -0.058 0.000 0.749 138 L CB -0.405 41.588 42.059 -0.110 0.000 0.901 138 L HN -0.017 nan 8.230 nan 0.000 0.433 139 V N -0.495 119.279 119.914 -0.233 0.000 2.287 139 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 139 V C 2.551 178.523 176.094 -0.205 0.000 1.053 139 V CA 2.447 64.527 62.300 -0.367 0.000 1.027 139 V CB -0.816 30.863 31.823 -0.240 0.000 0.646 139 V HN 0.494 nan 8.190 nan 0.000 0.447 140 T N -0.800 113.692 114.554 -0.103 0.000 2.684 140 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 140 T C 2.145 176.825 174.700 -0.033 0.000 1.036 140 T CA 1.952 64.024 62.100 -0.047 0.000 1.148 140 T CB -0.347 68.495 68.868 -0.043 0.000 0.863 140 T HN 0.504 nan 8.240 nan 0.000 0.436 141 S N 0.147 115.825 115.700 -0.036 0.000 2.356 141 S HA -0.078 4.392 4.470 -0.000 0.000 0.223 141 S C 1.735 176.273 174.600 -0.103 0.000 1.032 141 S CA 1.034 59.199 58.200 -0.060 0.000 1.005 141 S CB -0.520 62.644 63.200 -0.060 0.000 0.867 141 S HN 0.408 nan 8.310 nan 0.000 0.449 142 F N 2.177 121.985 119.950 -0.236 0.000 2.186 142 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 142 F C 2.928 178.702 175.800 -0.044 0.000 1.090 142 F CA 1.320 59.186 58.000 -0.223 0.000 1.307 142 F CB -0.682 38.070 39.000 -0.413 0.000 1.019 142 F HN 0.376 nan 8.300 nan 0.000 0.489 143 S N -0.347 115.449 115.700 0.160 0.000 2.406 143 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 143 S C 2.036 176.694 174.600 0.097 0.000 1.020 143 S CA 1.073 59.415 58.200 0.237 0.000 0.965 143 S CB -0.556 62.785 63.200 0.236 0.000 0.798 143 S HN 0.428 nan 8.310 nan 0.000 0.488 144 K N 1.244 121.662 120.400 0.029 0.000 2.148 144 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 144 K C 1.923 178.510 176.600 -0.021 0.000 1.050 144 K CA 0.781 57.066 56.287 -0.003 0.000 0.942 144 K CB -0.044 32.439 32.500 -0.028 0.000 0.724 144 K HN 0.303 nan 8.250 nan 0.000 0.446 145 R N 0.795 121.261 120.500 -0.056 0.000 2.391 145 R HA 0.127 4.467 4.340 -0.000 0.000 0.249 145 R C -0.365 175.925 176.300 -0.017 0.000 0.957 145 R CA 0.007 56.062 56.100 -0.074 0.000 1.093 145 R CB 0.031 30.223 30.300 -0.181 0.000 1.156 145 R HN 0.272 nan 8.270 nan 0.000 0.526 146 N N 0.972 119.692 118.700 0.034 0.000 2.727 146 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 146 N C -0.825 174.752 175.510 0.111 0.000 1.048 146 N CA 0.996 54.088 53.050 0.069 0.000 0.714 146 N CB -1.166 37.348 38.487 0.045 0.000 0.959 146 N HN 0.302 nan 8.380 nan 0.000 0.544 147 L N -0.218 121.107 121.223 0.169 0.000 2.343 147 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 147 L C 0.878 177.984 176.870 0.392 0.000 1.056 147 L CA -0.908 54.108 54.840 0.292 0.000 0.804 147 L CB 1.128 43.315 42.059 0.214 0.000 1.203 147 L HN -0.140 nan 8.230 nan 0.000 0.440 148 K N 3.118 123.743 120.400 0.374 0.000 2.284 148 K HA 0.296 4.616 4.320 -0.000 0.000 0.287 148 K C -1.177 175.575 176.600 0.253 0.000 1.081 148 K CA -0.015 56.367 56.287 0.159 0.000 0.910 148 K CB 0.029 32.579 32.500 0.084 0.000 1.088 148 K HN 0.368 nan 8.250 nan 0.000 0.478 149 Y N 1.724 122.012 120.300 -0.020 0.000 2.605 149 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 149 Y C -1.422 174.264 175.900 -0.356 0.000 1.036 149 Y CA -1.426 56.657 58.100 -0.028 0.000 1.065 149 Y CB 1.005 39.468 38.460 0.006 0.000 1.288 149 Y HN 0.356 nan 8.280 nan 0.000 0.481 150 Y N 0.256 120.706 120.300 0.251 0.000 2.499 150 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 150 Y C -0.927 175.121 175.900 0.246 0.000 0.987 150 Y CA -1.520 56.691 58.100 0.184 0.000 1.044 150 Y CB 2.374 40.942 38.460 0.179 0.000 1.245 150 Y HN 0.549 nan 8.280 nan 0.000 0.461 151 V N 2.098 122.220 119.914 0.346 0.000 2.417 151 V HA 0.951 5.071 4.120 -0.000 0.000 0.291 151 V C 0.120 176.336 176.094 0.203 0.000 1.024 151 V CA -0.241 62.203 62.300 0.239 0.000 0.861 151 V CB 0.948 32.886 31.823 0.193 0.000 0.985 151 V HN 0.986 nan 8.190 nan 0.000 0.436 152 G N 3.569 112.471 108.800 0.169 0.000 2.441 152 G HA2 0.315 4.275 3.960 -0.000 0.000 0.294 152 G HA3 0.315 4.275 3.960 -0.000 0.000 0.294 152 G C -1.639 173.346 174.900 0.143 0.000 1.393 152 G CA -0.876 44.315 45.100 0.151 0.000 0.796 152 G HN 0.460 nan 8.290 nan 0.000 0.494 153 N N -0.729 118.054 118.700 0.138 0.000 2.483 153 N HA 0.627 5.367 4.740 -0.000 0.000 0.269 153 N C 0.183 175.778 175.510 0.142 0.000 1.209 153 N CA -0.068 53.074 53.050 0.153 0.000 0.969 153 N CB 1.838 40.415 38.487 0.149 0.000 1.173 153 N HN 1.078 nan 8.380 nan 0.000 0.475 154 V N -1.914 118.089 119.914 0.149 0.000 3.040 154 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 154 V C -0.975 175.183 176.094 0.107 0.000 1.115 154 V CA -1.093 61.270 62.300 0.106 0.000 0.998 154 V CB 1.846 33.706 31.823 0.061 0.000 1.042 154 V HN 0.440 nan 8.190 nan 0.000 0.433 155 F N 2.547 122.402 119.950 -0.159 0.000 2.410 155 F HA 0.746 5.273 4.527 -0.000 0.000 0.349 155 F C 0.346 175.972 175.800 -0.291 0.000 1.117 155 F CA -0.671 57.100 58.000 -0.380 0.000 1.104 155 F CB 1.319 39.779 39.000 -0.902 0.000 1.122 155 F HN 0.600 nan 8.300 nan 0.000 0.483 156 S N 4.825 120.141 115.700 -0.641 0.000 2.415 156 S HA 0.227 4.697 4.470 -0.000 0.000 0.313 156 S C -0.028 173.950 174.600 -1.036 0.000 1.067 156 S CA -0.447 57.376 58.200 -0.628 0.000 1.099 156 S CB 0.383 63.424 63.200 -0.265 0.000 0.991 156 S HN 0.727 nan 8.310 nan 0.000 0.491 157 S N 1.764 116.755 115.700 -1.182 0.000 2.584 157 S HA 0.206 4.676 4.470 -0.000 0.000 0.273 157 S C 0.439 174.869 174.600 -0.284 0.000 1.311 157 S CA -0.550 57.124 58.200 -0.876 0.000 1.034 157 S CB 0.531 63.398 63.200 -0.554 0.000 0.939 157 S HN 0.614 nan 8.310 nan 0.000 0.513 158 D N 1.943 122.293 120.400 -0.083 0.000 2.392 158 D HA 0.244 4.884 4.640 -0.000 0.000 0.206 158 D C 0.005 176.342 176.300 0.062 0.000 1.046 158 D CA 0.327 54.339 54.000 0.019 0.000 0.865 158 D CB 0.563 41.415 40.800 0.087 0.000 0.969 158 D HN 0.510 nan 8.370 nan 0.000 0.509 159 A N 0.499 123.365 122.820 0.078 0.000 2.586 159 A HA 0.282 4.602 4.320 -0.000 0.000 0.320 159 A C 0.219 177.845 177.584 0.069 0.000 1.281 159 A CA -0.644 51.459 52.037 0.110 0.000 0.775 159 A CB 0.010 19.089 19.000 0.132 0.000 1.122 159 A HN -0.012 nan 8.150 nan 0.000 0.470 160 F N 1.816 121.703 119.950 -0.105 0.000 2.126 160 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 160 F C 1.111 176.663 175.800 -0.412 0.000 1.096 160 F CA 2.316 60.135 58.000 -0.303 0.000 1.255 160 F CB 0.021 38.772 39.000 -0.416 0.000 0.997 160 F HN 0.691 nan 8.300 nan 0.000 0.479 161 Y N -0.211 120.158 120.300 0.115 0.000 2.468 161 Y HA 0.456 5.006 4.550 -0.000 0.000 0.268 161 Y C 1.023 176.912 175.900 -0.019 0.000 1.177 161 Y CA -0.262 57.853 58.100 0.026 0.000 1.265 161 Y CB -0.596 37.935 38.460 0.118 0.000 1.103 161 Y HN 0.013 nan 8.280 nan 0.000 0.522 162 A N 1.137 124.012 122.820 0.091 0.000 2.477 162 A HA 0.123 4.443 4.320 -0.000 0.000 0.246 162 A C 0.195 177.800 177.584 0.035 0.000 1.078 162 A CA -0.363 51.726 52.037 0.087 0.000 0.770 162 A CB 0.065 19.134 19.000 0.116 0.000 1.011 162 A HN 0.390 nan 8.150 nan 0.000 0.494 163 E N 0.927 121.159 120.200 0.053 0.000 2.354 163 E HA 0.325 4.675 4.350 -0.000 0.000 0.269 163 E C -1.085 175.562 176.600 0.079 0.000 1.036 163 E CA -0.109 56.312 56.400 0.036 0.000 0.876 163 E CB 0.928 30.653 29.700 0.041 0.000 1.009 163 E HN 0.568 nan 8.360 nan 0.000 0.416 164 D N 2.034 122.489 120.400 0.091 0.000 2.333 164 D HA 0.037 4.677 4.640 -0.000 0.000 0.225 164 D C -0.080 176.304 176.300 0.140 0.000 1.345 164 D CA -0.236 53.860 54.000 0.160 0.000 0.971 164 D CB 0.663 41.669 40.800 0.344 0.000 1.451 164 D HN 0.372 nan 8.370 nan 0.000 0.561 165 E N 1.369 121.618 120.200 0.081 0.000 2.333 165 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 165 E C 0.267 176.903 176.600 0.061 0.000 1.007 165 E CA 0.907 57.342 56.400 0.059 0.000 0.845 165 E CB 0.427 30.146 29.700 0.032 0.000 0.766 165 E HN 0.534 nan 8.360 nan 0.000 0.507 166 E N -0.621 119.616 120.200 0.061 0.000 2.651 166 E HA 0.051 4.401 4.350 -0.000 0.000 0.208 166 E C 0.525 177.141 176.600 0.027 0.000 0.997 166 E CA -0.387 56.021 56.400 0.014 0.000 1.020 166 E CB 0.145 29.810 29.700 -0.057 0.000 1.052 166 E HN 0.117 nan 8.360 nan 0.000 0.465 167 F N 1.544 121.490 119.950 -0.005 0.000 2.027 167 F HA -0.354 4.173 4.527 -0.000 0.000 0.297 167 F C 2.003 177.863 175.800 0.100 0.000 1.129 167 F CA 1.825 59.874 58.000 0.082 0.000 1.195 167 F CB -0.215 38.855 39.000 0.116 0.000 0.960 167 F HN -0.108 nan 8.300 nan 0.000 0.485 168 V N 1.223 121.285 119.914 0.247 0.000 2.295 168 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 168 V C 2.362 178.448 176.094 -0.013 0.000 1.049 168 V CA 2.510 64.884 62.300 0.123 0.000 1.024 168 V CB -1.034 30.867 31.823 0.131 0.000 0.648 168 V HN 0.492 nan 8.190 nan 0.000 0.447 169 K N 1.083 121.460 120.400 -0.038 0.000 2.097 169 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 169 K C 2.170 178.665 176.600 -0.174 0.000 1.050 169 K CA 1.973 58.211 56.287 -0.081 0.000 0.938 169 K CB -0.341 32.118 32.500 -0.068 0.000 0.718 169 K HN 0.399 nan 8.250 nan 0.000 0.442 170 K N 0.522 120.749 120.400 -0.287 0.000 1.985 170 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 170 K C 1.743 177.962 176.600 -0.635 0.000 1.047 170 K CA 1.935 57.904 56.287 -0.529 0.000 0.932 170 K CB -0.309 31.730 32.500 -0.768 0.000 0.716 170 K HN 0.391 nan 8.250 nan 0.000 0.439 171 W N 1.089 122.143 121.300 -0.411 0.000 2.436 171 W HA -0.103 4.557 4.660 -0.000 0.000 0.284 171 W C 2.612 178.998 176.519 -0.220 0.000 1.225 171 W CA 0.983 58.085 57.345 -0.406 0.000 1.271 171 W CB -0.147 28.953 29.460 -0.600 0.000 1.114 171 W HN 0.282 nan 8.180 nan 0.000 0.559 172 S N -0.441 115.259 115.700 -0.000 0.000 2.436 172 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 172 S C 1.842 176.432 174.600 -0.016 0.000 1.014 172 S CA 1.151 59.357 58.200 0.010 0.000 0.950 172 S CB -0.965 62.234 63.200 -0.001 0.000 0.784 172 S HN 0.194 nan 8.310 nan 0.000 0.504 173 S N 1.461 117.117 115.700 -0.073 0.000 2.489 173 S HA 0.132 4.602 4.470 -0.000 0.000 0.228 173 S C 1.559 176.113 174.600 -0.078 0.000 0.995 173 S CA -0.105 58.049 58.200 -0.077 0.000 0.934 173 S CB -0.425 62.707 63.200 -0.114 0.000 0.771 173 S HN 0.549 nan 8.310 nan 0.000 0.522 174 R N 0.766 121.215 120.500 -0.085 0.000 2.391 174 R HA 0.307 4.647 4.340 -0.000 0.000 0.249 174 R C 1.171 177.487 176.300 0.027 0.000 0.957 174 R CA 0.348 56.413 56.100 -0.057 0.000 1.093 174 R CB -0.129 30.107 30.300 -0.106 0.000 1.156 174 R HN 0.556 nan 8.270 nan 0.000 0.526 175 G N 1.080 109.901 108.800 0.036 0.000 2.147 175 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 175 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 175 G C -0.461 174.497 174.900 0.096 0.000 1.005 175 G CA -0.326 44.813 45.100 0.065 0.000 0.713 175 G HN 0.332 nan 8.290 nan 0.000 0.515 176 N N -0.126 118.640 118.700 0.110 0.000 2.405 176 N HA 0.596 5.336 4.740 -0.000 0.000 0.299 176 N C 1.441 177.002 175.510 0.085 0.000 1.075 176 N CA -0.076 53.049 53.050 0.124 0.000 0.884 176 N CB 1.431 40.025 38.487 0.178 0.000 1.194 176 N HN 0.425 nan 8.380 nan 0.000 0.491 177 I N -2.253 118.358 120.570 0.069 0.000 4.057 177 I HA 0.534 4.704 4.170 -0.000 0.000 0.334 177 I C 0.349 176.455 176.117 -0.019 0.000 1.308 177 I CA -0.160 61.145 61.300 0.007 0.000 1.125 177 I CB 0.450 38.457 38.000 0.011 0.000 1.034 177 I HN 0.290 nan 8.210 nan 0.000 0.401 178 A N 0.603 123.440 122.820 0.028 0.000 2.599 178 A HA 0.769 5.089 4.320 -0.000 0.000 0.290 178 A C -1.554 176.055 177.584 0.043 0.000 1.101 178 A CA -0.457 51.592 52.037 0.021 0.000 0.674 178 A CB 2.021 21.027 19.000 0.010 0.000 1.277 178 A HN 0.090 nan 8.150 nan 0.000 0.419 179 V N 0.630 120.563 119.914 0.032 0.000 2.760 179 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 179 V C -0.792 175.268 176.094 -0.055 0.000 1.077 179 V CA 0.183 62.483 62.300 0.000 0.000 0.910 179 V CB 1.701 33.607 31.823 0.138 0.000 1.008 179 V HN 1.491 nan 8.190 nan 0.000 0.424 180 E N 5.482 125.601 120.200 -0.136 0.000 2.350 180 E HA 0.559 4.909 4.350 -0.000 0.000 0.243 180 E C -0.405 176.082 176.600 -0.188 0.000 0.959 180 E CA -0.598 55.736 56.400 -0.110 0.000 0.883 180 E CB 1.309 30.966 29.700 -0.071 0.000 1.820 180 E HN 0.423 nan 8.360 nan 0.000 0.441 181 M N -0.808 118.709 119.600 -0.139 0.000 2.289 181 M HA 0.336 4.816 4.480 -0.000 0.000 0.335 181 M C 0.043 176.247 176.300 -0.161 0.000 0.961 181 M CA 0.206 55.410 55.300 -0.160 0.000 1.018 181 M CB 0.757 33.309 32.600 -0.079 0.000 1.678 181 M HN 0.443 nan 8.290 nan 0.000 0.589 182 E N -0.545 119.546 120.200 -0.182 0.000 2.541 182 E HA 0.136 4.486 4.350 -0.000 0.000 0.219 182 E C 1.489 177.882 176.600 -0.344 0.000 0.922 182 E CA 0.153 56.404 56.400 -0.249 0.000 1.095 182 E CB 0.133 29.650 29.700 -0.304 0.000 1.112 182 E HN 0.316 nan 8.360 nan 0.000 0.516 183 C N 1.081 120.149 119.300 -0.387 0.000 2.413 183 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 183 C C 2.782 177.319 174.990 -0.755 0.000 1.248 183 C CA 1.303 59.891 59.018 -0.717 0.000 1.742 183 C CB -0.866 26.493 27.740 -0.636 0.000 2.017 183 C HN 0.585 nan 8.230 nan 0.000 0.481 184 A N 0.216 122.842 122.820 -0.323 0.000 1.908 184 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 184 A C 2.189 179.737 177.584 -0.060 0.000 1.181 184 A CA 2.664 54.640 52.037 -0.101 0.000 0.627 184 A CB -1.133 17.857 19.000 -0.017 0.000 0.818 184 A HN 0.588 nan 8.150 nan 0.000 0.445 185 T N -0.016 114.444 114.554 -0.157 0.000 2.777 185 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 185 T C 1.858 176.393 174.700 -0.275 0.000 1.040 185 T CA 1.448 63.358 62.100 -0.317 0.000 1.141 185 T CB -0.399 68.258 68.868 -0.350 0.000 0.868 185 T HN 0.353 nan 8.240 nan 0.000 0.444 186 L N 0.648 121.689 121.223 -0.303 0.000 1.989 186 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 186 L C 2.068 178.962 176.870 0.041 0.000 1.071 186 L CA 1.757 56.473 54.840 -0.207 0.000 0.749 186 L CB -0.854 41.025 42.059 -0.301 0.000 0.890 186 L HN 0.320 nan 8.230 nan 0.000 0.431 187 F N -0.881 119.056 119.950 -0.022 0.000 2.084 187 F HA -0.219 4.308 4.527 -0.000 0.000 0.296 187 F C 2.339 178.127 175.800 -0.021 0.000 1.111 187 F CA 1.157 59.164 58.000 0.011 0.000 1.224 187 F CB -0.900 38.121 39.000 0.036 0.000 0.991 187 F HN 0.066 nan 8.300 nan 0.000 0.471 188 T N 0.836 115.481 114.554 0.152 0.000 2.746 188 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 188 T C 1.821 176.443 174.700 -0.131 0.000 1.039 188 T CA 1.036 63.160 62.100 0.040 0.000 1.142 188 T CB -0.489 68.433 68.868 0.090 0.000 0.866 188 T HN 0.055 nan 8.240 nan 0.000 0.444 189 L N 1.159 122.232 121.223 -0.250 0.000 2.083 189 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 189 L C 2.465 179.075 176.870 -0.433 0.000 1.083 189 L CA 1.559 56.125 54.840 -0.456 0.000 0.752 189 L CB -0.821 40.956 42.059 -0.470 0.000 0.899 189 L HN 0.096 nan 8.230 nan 0.000 0.433 190 S N -0.668 114.952 115.700 -0.133 0.000 2.383 190 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 190 S C 1.925 176.440 174.600 -0.143 0.000 1.026 190 S CA 0.880 59.069 58.200 -0.019 0.000 0.981 190 S CB -0.211 63.177 63.200 0.314 0.000 0.818 190 S HN 0.359 nan 8.310 nan 0.000 0.472 191 K N 1.070 121.421 120.400 -0.082 0.000 2.057 191 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 191 K C 2.091 178.602 176.600 -0.149 0.000 1.049 191 K CA 0.867 57.110 56.287 -0.073 0.000 0.931 191 K CB -0.833 31.656 32.500 -0.019 0.000 0.714 191 K HN 0.273 nan 8.250 nan 0.000 0.440 192 V N 1.686 121.468 119.914 -0.219 0.000 2.453 192 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 192 V C 2.020 177.912 176.094 -0.338 0.000 1.048 192 V CA 1.402 63.560 62.300 -0.235 0.000 1.049 192 V CB -0.221 31.461 31.823 -0.235 0.000 0.672 192 V HN 0.187 nan 8.190 nan 0.000 0.457 193 K N 0.035 120.070 120.400 -0.608 0.000 2.400 193 K HA 0.199 4.519 4.320 -0.000 0.000 0.194 193 K C 1.351 177.525 176.600 -0.709 0.000 1.033 193 K CA 0.820 56.598 56.287 -0.849 0.000 1.021 193 K CB 0.151 31.560 32.500 -1.817 0.000 0.808 193 K HN 0.561 nan 8.250 nan 0.000 0.505 194 G N 1.770 110.298 108.800 -0.454 0.000 2.248 194 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.263 194 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.263 194 G C -0.622 174.298 174.900 0.032 0.000 1.082 194 G CA -0.244 44.755 45.100 -0.167 0.000 0.863 194 G HN 0.056 nan 8.290 nan 0.000 0.495 195 W N -0.295 121.050 121.300 0.075 0.000 2.719 195 W HA 0.655 5.315 4.660 0.000 0.000 0.352 195 W C 0.367 176.951 176.519 0.107 0.000 1.085 195 W CA -1.707 55.711 57.345 0.121 0.000 1.187 195 W CB 1.202 30.826 29.460 0.274 0.000 1.417 195 W HN 0.014 nan 8.180 nan 0.000 0.557 196 K N 1.661 122.257 120.400 0.325 0.000 2.240 196 K HA 0.567 4.887 4.320 -0.000 0.000 0.271 196 K C -0.300 176.443 176.600 0.238 0.000 1.018 196 K CA -0.213 56.194 56.287 0.201 0.000 0.874 196 K CB 1.629 34.192 32.500 0.105 0.000 1.098 196 K HN 0.213 nan 8.250 nan 0.000 0.458 197 S N 0.870 116.712 115.700 0.238 0.000 2.632 197 S HA 0.870 5.340 4.470 -0.000 0.000 0.289 197 S C -1.202 173.515 174.600 0.195 0.000 1.115 197 S CA -0.829 57.542 58.200 0.285 0.000 0.889 197 S CB 2.044 65.491 63.200 0.412 0.000 1.116 197 S HN 0.730 nan 8.310 nan 0.000 0.486 198 A N 0.717 123.688 122.820 0.252 0.000 2.581 198 A HA 0.906 5.226 4.320 -0.000 0.000 0.290 198 A C -1.302 176.467 177.584 0.309 0.000 1.119 198 A CA -0.730 51.428 52.037 0.203 0.000 0.670 198 A CB 1.469 20.511 19.000 0.071 0.000 1.280 198 A HN 0.630 nan 8.150 nan 0.000 0.425 199 T N -0.066 114.652 114.554 0.272 0.000 2.982 199 T HA 0.584 4.934 4.350 -0.000 0.000 0.321 199 T C -1.480 173.315 174.700 0.158 0.000 1.229 199 T CA -0.362 61.882 62.100 0.241 0.000 1.044 199 T CB 1.587 70.616 68.868 0.267 0.000 1.184 199 T HN 1.028 nan 8.240 nan 0.000 0.477 200 V N 3.612 123.631 119.914 0.176 0.000 2.656 200 V HA 0.659 4.779 4.120 -0.000 0.000 0.307 200 V C -0.850 175.409 176.094 0.276 0.000 1.051 200 V CA -0.828 61.559 62.300 0.144 0.000 0.893 200 V CB 1.863 33.728 31.823 0.070 0.000 0.999 200 V HN 0.703 nan 8.190 nan 0.000 0.426 201 L N 3.898 125.249 121.223 0.213 0.000 2.354 201 L HA 0.699 5.039 4.340 -0.000 0.000 0.269 201 L C -0.743 176.241 176.870 0.189 0.000 1.005 201 L CA -1.006 53.926 54.840 0.154 0.000 0.819 201 L CB 2.311 44.421 42.059 0.086 0.000 1.311 201 L HN 0.318 nan 8.230 nan 0.000 0.423 202 V N 2.775 122.729 119.914 0.065 0.000 2.407 202 V HA 0.220 4.340 4.120 -0.000 0.000 0.278 202 V C 0.176 176.241 176.094 -0.049 0.000 1.037 202 V CA -0.693 61.615 62.300 0.013 0.000 0.900 202 V CB 1.835 33.628 31.823 -0.050 0.000 0.983 202 V HN 0.417 nan 8.190 nan 0.000 0.459 203 V N 5.403 125.275 119.914 -0.071 0.000 2.421 203 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 203 V C 1.201 177.244 176.094 -0.085 0.000 1.031 203 V CA 0.760 63.019 62.300 -0.068 0.000 1.032 203 V CB 0.824 32.610 31.823 -0.062 0.000 1.009 203 V HN 1.103 nan 8.190 nan 0.000 0.477 204 S N 1.579 117.227 115.700 -0.086 0.000 2.559 204 S HA 0.275 4.745 4.470 -0.000 0.000 0.226 204 S C 0.036 174.553 174.600 -0.137 0.000 1.000 204 S CA -0.238 57.903 58.200 -0.100 0.000 0.948 204 S CB 0.225 63.367 63.200 -0.097 0.000 0.870 204 S HN 0.752 nan 8.310 nan 0.000 0.497 205 D N 0.428 120.750 120.400 -0.130 0.000 2.685 205 D HA 0.327 4.967 4.640 -0.000 0.000 0.236 205 D C -2.189 174.038 176.300 -0.122 0.000 1.233 205 D CA -0.317 53.585 54.000 -0.163 0.000 0.760 205 D CB 1.371 42.049 40.800 -0.204 0.000 1.410 205 D HN 0.004 nan 8.370 nan 0.000 0.439 206 N N 3.202 121.833 118.700 -0.115 0.000 2.491 206 N HA 0.252 4.992 4.740 -0.000 0.000 0.274 206 N C 0.269 175.734 175.510 -0.075 0.000 1.023 206 N CA -0.346 52.648 53.050 -0.094 0.000 0.902 206 N CB 1.313 39.747 38.487 -0.088 0.000 1.267 206 N HN 0.483 nan 8.380 nan 0.000 0.503 207 L N 1.864 123.054 121.223 -0.056 0.000 2.552 207 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 207 L C 1.896 178.764 176.870 -0.004 0.000 1.146 207 L CA 0.476 55.300 54.840 -0.027 0.000 0.858 207 L CB -0.067 42.004 42.059 0.018 0.000 0.969 207 L HN 0.501 nan 8.230 nan 0.000 0.451 208 A N 0.808 123.615 122.820 -0.022 0.000 2.218 208 A HA 0.049 4.369 4.320 -0.000 0.000 0.209 208 A C 0.710 178.286 177.584 -0.014 0.000 1.168 208 A CA 0.312 52.339 52.037 -0.018 0.000 0.804 208 A CB -0.003 18.968 19.000 -0.048 0.000 0.834 208 A HN 0.431 nan 8.150 nan 0.000 0.482 209 K N -1.476 118.914 120.400 -0.016 0.000 2.557 209 K HA 0.519 4.839 4.320 -0.000 0.000 0.257 209 K C 0.058 176.662 176.600 0.006 0.000 0.933 209 K CA -0.420 55.866 56.287 -0.002 0.000 0.820 209 K CB 0.700 33.198 32.500 -0.003 0.000 1.330 209 K HN 0.082 nan 8.250 nan 0.000 0.432 210 G N 0.752 109.566 108.800 0.022 0.000 2.683 210 G HA2 0.564 4.524 3.960 -0.000 0.000 0.260 210 G HA3 0.564 4.524 3.960 -0.000 0.000 0.260 210 G C 0.162 175.095 174.900 0.054 0.000 1.238 210 G CA 0.035 45.160 45.100 0.043 0.000 0.934 210 G HN 1.122 nan 8.290 nan 0.000 0.534 211 G N -1.789 107.066 108.800 0.091 0.000 2.361 211 G HA2 0.340 4.300 3.960 -0.000 0.000 0.331 211 G HA3 0.340 4.300 3.960 -0.000 0.000 0.331 211 G C -0.548 174.455 174.900 0.172 0.000 1.324 211 G CA -0.548 44.612 45.100 0.100 0.000 0.984 211 G HN 0.799 nan 8.290 nan 0.000 0.586 212 I N -0.067 120.594 120.570 0.151 0.000 3.110 212 I HA 0.165 4.335 4.170 -0.000 0.000 0.305 212 I C 0.471 176.779 176.117 0.317 0.000 1.232 212 I CA 0.518 61.937 61.300 0.200 0.000 1.431 212 I CB 0.106 38.177 38.000 0.119 0.000 1.320 212 I HN 0.471 nan 8.210 nan 0.000 0.583 213 W N 5.390 126.693 121.300 0.005 0.000 2.375 213 W HA 0.512 5.172 4.660 -0.000 0.000 0.336 213 W C 0.308 176.828 176.519 0.002 0.000 1.160 213 W CA -0.859 56.488 57.345 0.004 0.000 1.266 213 W CB 0.516 29.980 29.460 0.007 0.000 1.195 213 W HN 0.289 nan 8.180 nan 0.000 0.599 214 I N 3.124 123.804 120.570 0.183 0.000 2.529 214 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 214 I C 0.989 177.185 176.117 0.131 0.000 1.082 214 I CA -0.030 61.334 61.300 0.107 0.000 1.406 214 I CB 0.698 38.718 38.000 0.033 0.000 1.405 214 I HN 0.508 nan 8.210 nan 0.000 0.548 215 T N 4.316 118.928 114.554 0.096 0.000 2.788 215 T HA 0.215 4.565 4.350 -0.000 0.000 0.287 215 T C 1.124 175.865 174.700 0.067 0.000 1.007 215 T CA -0.619 61.532 62.100 0.085 0.000 1.005 215 T CB 1.190 70.094 68.868 0.060 0.000 1.012 215 T HN 0.568 nan 8.240 nan 0.000 0.530 216 K N 0.990 121.427 120.400 0.061 0.000 2.026 216 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 216 K C 2.270 178.893 176.600 0.038 0.000 1.048 216 K CA 1.771 58.086 56.287 0.047 0.000 0.929 216 K CB -0.408 32.116 32.500 0.041 0.000 0.713 216 K HN 0.770 nan 8.250 nan 0.000 0.439 217 E N 0.812 121.034 120.200 0.037 0.000 2.051 217 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 217 E C 2.087 178.710 176.600 0.038 0.000 0.991 217 E CA 1.135 57.556 56.400 0.035 0.000 0.799 217 E CB -0.058 29.661 29.700 0.032 0.000 0.748 217 E HN 0.395 nan 8.360 nan 0.000 0.449 218 E N 0.582 120.806 120.200 0.039 0.000 2.058 218 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 218 E C 2.121 178.742 176.600 0.034 0.000 0.997 218 E CA 0.808 57.231 56.400 0.038 0.000 0.801 218 E CB -0.076 29.646 29.700 0.038 0.000 0.746 218 E HN 0.083 nan 8.360 nan 0.000 0.450 219 L N 1.435 122.675 121.223 0.029 0.000 2.027 219 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 219 L C 2.239 179.128 176.870 0.032 0.000 1.074 219 L CA 1.901 56.752 54.840 0.017 0.000 0.745 219 L CB -0.331 41.733 42.059 0.008 0.000 0.898 219 L HN 0.068 nan 8.230 nan 0.000 0.433 220 E N -0.707 119.515 120.200 0.037 0.000 2.077 220 E HA -0.307 4.043 4.350 -0.000 0.000 0.193 220 E C 2.143 178.785 176.600 0.070 0.000 0.989 220 E CA 1.205 57.633 56.400 0.047 0.000 0.800 220 E CB -0.021 29.701 29.700 0.037 0.000 0.746 220 E HN 0.309 nan 8.360 nan 0.000 0.452 221 K N 0.508 120.948 120.400 0.068 0.000 2.057 221 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 221 K C 2.117 178.794 176.600 0.128 0.000 1.049 221 K CA 1.694 58.031 56.287 0.083 0.000 0.931 221 K CB -0.655 31.887 32.500 0.069 0.000 0.714 221 K HN 0.040 nan 8.250 nan 0.000 0.440 222 S N -0.656 115.118 115.700 0.124 0.000 2.368 222 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 222 S C 1.864 176.662 174.600 0.329 0.000 1.030 222 S CA 1.341 59.654 58.200 0.188 0.000 0.999 222 S CB -0.349 62.869 63.200 0.030 0.000 0.844 222 S HN 0.150 nan 8.310 nan 0.000 0.459 223 V N 2.427 122.475 119.914 0.224 0.000 2.343 223 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 223 V C 2.622 178.923 176.094 0.345 0.000 1.051 223 V CA 1.746 64.214 62.300 0.281 0.000 1.036 223 V CB -0.555 31.331 31.823 0.105 0.000 0.654 223 V HN 0.507 nan 8.190 nan 0.000 0.451 224 M N -0.508 119.215 119.600 0.205 0.000 2.099 224 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 224 M C 2.061 178.425 176.300 0.106 0.000 1.067 224 M CA 1.670 57.053 55.300 0.139 0.000 1.124 224 M CB -1.267 31.387 32.600 0.088 0.000 1.353 224 M HN 0.358 nan 8.290 nan 0.000 0.410 225 D N 0.085 120.563 120.400 0.130 0.000 2.123 225 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 225 D C 1.990 178.243 176.300 -0.078 0.000 0.992 225 D CA 1.671 55.704 54.000 0.056 0.000 0.833 225 D CB -0.516 40.361 40.800 0.128 0.000 0.954 225 D HN 0.454 nan 8.370 nan 0.000 0.455 226 G N 0.657 109.490 108.800 0.055 0.000 2.421 226 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 226 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 226 G C 1.723 176.374 174.900 -0.415 0.000 1.143 226 G CA 0.957 45.929 45.100 -0.213 0.000 0.784 226 G HN 0.377 nan 8.290 nan 0.000 0.541 227 A N 1.013 123.691 122.820 -0.238 0.000 1.940 227 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 227 A C 2.287 179.653 177.584 -0.363 0.000 1.176 227 A CA 1.952 53.764 52.037 -0.375 0.000 0.631 227 A CB -0.334 18.633 19.000 -0.054 0.000 0.814 227 A HN 0.386 nan 8.150 nan 0.000 0.446 228 K N -0.372 119.874 120.400 -0.257 0.000 2.057 228 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 228 K C 2.303 178.731 176.600 -0.287 0.000 1.049 228 K CA 1.103 57.272 56.287 -0.197 0.000 0.931 228 K CB -0.315 32.139 32.500 -0.078 0.000 0.714 228 K HN 0.445 nan 8.250 nan 0.000 0.440 229 A N 0.984 123.524 122.820 -0.467 0.000 1.930 229 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 229 A C 2.361 179.722 177.584 -0.372 0.000 1.175 229 A CA 1.306 52.997 52.037 -0.576 0.000 0.627 229 A CB -0.558 17.625 19.000 -1.362 0.000 0.815 229 A HN 0.064 nan 8.150 nan 0.000 0.443 230 V N 0.026 119.719 119.914 -0.369 0.000 2.307 230 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 230 V C 2.533 178.464 176.094 -0.272 0.000 1.045 230 V CA 1.862 64.016 62.300 -0.243 0.000 1.024 230 V CB -0.749 30.858 31.823 -0.360 0.000 0.651 230 V HN 0.564 nan 8.190 nan 0.000 0.449 231 L N -0.155 120.812 121.223 -0.428 0.000 2.131 231 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 231 L C 2.330 178.974 176.870 -0.377 0.000 1.092 231 L CA 1.354 55.822 54.840 -0.620 0.000 0.759 231 L CB -0.682 40.556 42.059 -1.369 0.000 0.903 231 L HN 0.360 nan 8.230 nan 0.000 0.435 232 D N -0.681 119.617 120.400 -0.171 0.000 2.117 232 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 232 D C 2.183 178.474 176.300 -0.014 0.000 0.987 232 D CA 1.622 55.648 54.000 0.044 0.000 0.829 232 D CB -0.187 40.615 40.800 0.004 0.000 0.961 232 D HN 0.236 nan 8.370 nan 0.000 0.460 233 T N 1.089 115.603 114.554 -0.067 0.000 2.746 233 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 233 T C 2.166 176.838 174.700 -0.046 0.000 1.039 233 T CA 0.453 62.523 62.100 -0.050 0.000 1.142 233 T CB -0.252 68.588 68.868 -0.047 0.000 0.866 233 T HN 0.112 nan 8.240 nan 0.000 0.444 234 L N 1.299 122.480 121.223 -0.071 0.000 2.275 234 L HA -0.045 4.295 4.340 -0.000 0.000 0.215 234 L C 2.323 179.172 176.870 -0.035 0.000 1.119 234 L CA 1.230 56.031 54.840 -0.064 0.000 0.790 234 L CB -0.459 41.542 42.059 -0.097 0.000 0.919 234 L HN 0.439 nan 8.230 nan 0.000 0.443 235 T N -4.916 109.637 114.554 -0.001 0.000 3.129 235 T HA 0.159 4.509 4.350 -0.000 0.000 0.267 235 T C 0.735 175.453 174.700 0.030 0.000 1.018 235 T CA -0.021 62.104 62.100 0.042 0.000 0.903 235 T CB 0.018 68.972 68.868 0.143 0.000 1.067 235 T HN 0.216 nan 8.240 nan 0.000 0.549 236 S N 0.000 115.705 115.700 0.009 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.200 58.200 0.001 0.000 1.107 236 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517