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 1hp0_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH DGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMCTHXX DATA SEQUENCE XXXXXXGYYA WDALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.010 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 3 K N 1.417 121.803 120.400 -0.024 0.000 2.098 3 K HA 0.587 4.897 4.320 -0.016 0.000 0.258 3 K C -0.667 175.914 176.600 -0.032 0.000 0.973 3 K CA -0.894 55.377 56.287 -0.027 0.000 0.898 3 K CB 0.953 33.435 32.500 -0.030 0.000 1.057 3 K HN 0.539 nan 8.250 nan 0.000 0.447 4 N N 1.182 119.862 118.700 -0.033 0.000 2.497 4 N HA 0.164 4.894 4.740 -0.016 0.000 0.271 4 N C -0.911 174.570 175.510 -0.048 0.000 1.142 4 N CA -0.247 52.779 53.050 -0.039 0.000 0.965 4 N CB 1.314 39.781 38.487 -0.034 0.000 1.077 4 N HN 0.322 nan 8.380 nan 0.000 0.462 5 V N 1.960 121.834 119.914 -0.067 0.000 2.760 5 V HA 0.384 4.494 4.120 -0.016 0.000 0.309 5 V C -0.264 175.769 176.094 -0.103 0.000 1.077 5 V CA -0.822 61.435 62.300 -0.072 0.000 0.910 5 V CB 2.476 34.254 31.823 -0.075 0.000 1.008 5 V HN 0.281 nan 8.190 nan 0.000 0.424 6 V N 4.982 124.852 119.914 -0.073 0.000 2.495 6 V HA 0.526 4.636 4.120 -0.016 0.000 0.298 6 V C -0.605 175.458 176.094 -0.052 0.000 1.031 6 V CA -0.663 61.592 62.300 -0.075 0.000 0.871 6 V CB 1.828 33.637 31.823 -0.023 0.000 0.988 6 V HN 0.682 nan 8.190 nan 0.000 0.432 7 L N 4.007 125.193 121.223 -0.061 0.000 2.282 7 L HA 0.647 4.978 4.340 -0.016 0.000 0.288 7 L C -0.434 176.465 176.870 0.050 0.000 1.033 7 L CA 0.288 55.126 54.840 -0.004 0.000 0.807 7 L CB 1.348 43.400 42.059 -0.011 0.000 1.209 7 L HN 0.672 nan 8.230 nan 0.000 0.423 8 D N 3.669 124.093 120.400 0.040 0.000 2.477 8 D HA 0.268 4.898 4.640 -0.016 0.000 0.239 8 D C -0.773 175.524 176.300 -0.005 0.000 1.102 8 D CA -0.132 53.870 54.000 0.002 0.000 0.901 8 D CB 0.202 41.007 40.800 0.009 0.000 1.026 8 D HN 0.789 nan 8.370 nan 0.000 0.515 9 H N -0.295 118.720 119.070 -0.092 0.000 2.812 9 H HA 0.593 5.139 4.556 -0.016 0.000 0.355 9 H C -0.404 174.800 175.328 -0.206 0.000 1.207 9 H CA -0.822 55.130 56.048 -0.160 0.000 1.217 9 H CB 1.187 30.826 29.762 -0.205 0.000 1.874 9 H HN -0.020 nan 8.280 nan 0.000 0.581 10 D N -0.385 119.898 120.400 -0.195 0.000 2.593 10 D HA 0.157 4.787 4.640 -0.016 0.000 0.241 10 D C 0.958 177.131 176.300 -0.212 0.000 1.257 10 D CA -0.084 53.723 54.000 -0.321 0.000 0.828 10 D CB -0.361 40.151 40.800 -0.480 0.000 1.049 10 D HN 1.162 nan 8.370 nan 0.000 0.490 11 G N 0.732 109.574 108.800 0.070 0.000 2.305 11 G HA2 -0.371 3.579 3.960 -0.016 0.000 0.287 11 G HA3 -0.371 3.579 3.960 -0.016 0.000 0.287 11 G C 0.125 174.853 174.900 -0.286 0.000 1.036 11 G CA 0.533 45.490 45.100 -0.239 0.000 0.887 11 G HN 0.582 nan 8.290 nan 0.000 0.505 12 N N -1.474 117.029 118.700 -0.329 0.000 2.566 12 N HA 0.617 5.348 4.740 -0.016 0.000 0.299 12 N C 1.810 177.287 175.510 -0.055 0.000 1.277 12 N CA -0.893 52.080 53.050 -0.129 0.000 0.965 12 N CB 0.284 38.681 38.487 -0.151 0.000 1.142 12 N HN -0.130 nan 8.380 nan 0.000 0.596 13 L N 0.492 121.804 121.223 0.147 0.000 2.017 13 L HA -0.162 4.169 4.340 -0.016 0.000 0.208 13 L C 1.748 178.740 176.870 0.203 0.000 1.073 13 L CA 1.732 56.722 54.840 0.252 0.000 0.745 13 L CB -1.685 40.559 42.059 0.308 0.000 0.894 13 L HN 0.768 nan 8.230 nan 0.000 0.432 14 D N -0.803 119.747 120.400 0.249 0.000 2.264 14 D HA -0.203 4.428 4.640 -0.016 0.000 0.208 14 D C 1.358 177.692 176.300 0.055 0.000 0.966 14 D CA 1.023 55.188 54.000 0.275 0.000 0.864 14 D CB -0.417 40.656 40.800 0.454 0.000 0.933 14 D HN 0.338 nan 8.370 nan 0.000 0.499 15 D N -0.229 120.086 120.400 -0.142 0.000 2.117 15 D HA -0.071 4.559 4.640 -0.016 0.000 0.198 15 D C 1.673 177.684 176.300 -0.482 0.000 0.982 15 D CA 0.935 54.717 54.000 -0.362 0.000 0.828 15 D CB -0.372 40.077 40.800 -0.586 0.000 0.967 15 D HN 0.256 nan 8.370 nan 0.000 0.464 16 F N 0.121 119.972 119.950 -0.165 0.000 2.259 16 F HA -0.099 4.419 4.527 -0.015 0.000 0.298 16 F C 2.268 177.965 175.800 -0.170 0.000 1.088 16 F CA 0.186 58.066 58.000 -0.201 0.000 1.358 16 F CB -0.159 38.743 39.000 -0.163 0.000 1.040 16 F HN -0.129 nan 8.300 nan 0.000 0.505 17 V N -0.036 119.874 119.914 -0.007 0.000 2.427 17 V HA -0.277 3.833 4.120 -0.016 0.000 0.248 17 V C 2.529 178.586 176.094 -0.061 0.000 1.051 17 V CA 1.657 63.887 62.300 -0.116 0.000 1.048 17 V CB -1.121 30.560 31.823 -0.237 0.000 0.666 17 V HN 0.356 nan 8.190 nan 0.000 0.456 18 A N -0.449 122.352 122.820 -0.032 0.000 1.902 18 A HA -0.278 4.033 4.320 -0.016 0.000 0.217 18 A C 2.283 179.835 177.584 -0.053 0.000 1.181 18 A CA 2.345 54.367 52.037 -0.026 0.000 0.623 18 A CB -0.514 18.462 19.000 -0.040 0.000 0.818 18 A HN 0.500 nan 8.150 nan 0.000 0.443 19 M N -0.292 119.259 119.600 -0.081 0.000 2.065 19 M HA -0.162 4.309 4.480 -0.016 0.000 0.259 19 M C 2.021 178.302 176.300 -0.032 0.000 1.069 19 M CA 2.162 57.426 55.300 -0.060 0.000 1.110 19 M CB -0.310 32.271 32.600 -0.032 0.000 1.328 19 M HN 0.235 nan 8.290 nan 0.000 0.405 20 V N 1.121 121.015 119.914 -0.035 0.000 2.252 20 V HA -0.340 3.770 4.120 -0.016 0.000 0.249 20 V C 2.419 178.484 176.094 -0.048 0.000 1.056 20 V CA 2.105 64.376 62.300 -0.048 0.000 1.022 20 V CB -0.839 30.930 31.823 -0.089 0.000 0.641 20 V HN 0.547 nan 8.190 nan 0.000 0.445 21 L N -0.852 120.341 121.223 -0.049 0.000 2.013 21 L HA -0.256 4.075 4.340 -0.016 0.000 0.212 21 L C 2.433 179.284 176.870 -0.033 0.000 1.073 21 L CA 1.807 56.626 54.840 -0.034 0.000 0.753 21 L CB -0.515 41.546 42.059 0.003 0.000 0.890 21 L HN 0.326 nan 8.230 nan 0.000 0.432 22 L N -0.769 120.431 121.223 -0.037 0.000 2.017 22 L HA -0.188 4.143 4.340 -0.016 0.000 0.208 22 L C 2.705 179.547 176.870 -0.048 0.000 1.073 22 L CA 1.289 56.099 54.840 -0.050 0.000 0.745 22 L CB -0.755 41.259 42.059 -0.076 0.000 0.894 22 L HN 0.242 nan 8.230 nan 0.000 0.432 23 A N -0.360 122.439 122.820 -0.034 0.000 2.119 23 A HA -0.094 4.217 4.320 -0.016 0.000 0.217 23 A C 2.288 179.876 177.584 0.007 0.000 1.153 23 A CA 1.355 53.395 52.037 0.005 0.000 0.692 23 A CB -0.373 18.667 19.000 0.067 0.000 0.799 23 A HN 0.507 nan 8.150 nan 0.000 0.458 24 S N -1.143 114.546 115.700 -0.018 0.000 2.540 24 S HA 0.130 4.590 4.470 -0.016 0.000 0.218 24 S C 0.431 175.009 174.600 -0.036 0.000 0.977 24 S CA -0.318 57.865 58.200 -0.028 0.000 0.918 24 S CB -0.166 63.005 63.200 -0.048 0.000 0.806 24 S HN 0.433 nan 8.310 nan 0.000 0.496 25 N N 2.882 121.563 118.700 -0.032 0.000 2.908 25 N HA 0.118 4.849 4.740 -0.016 0.000 0.316 25 N C 0.863 176.359 175.510 -0.023 0.000 1.619 25 N CA 0.524 53.554 53.050 -0.033 0.000 1.045 25 N CB 1.068 39.534 38.487 -0.035 0.000 1.357 25 N HN 0.618 nan 8.380 nan 0.000 0.501 26 T N -2.534 112.011 114.554 -0.015 0.000 2.869 26 T HA -0.222 4.119 4.350 -0.016 0.000 0.270 26 T C 1.473 176.168 174.700 -0.008 0.000 1.082 26 T CA 1.142 63.238 62.100 -0.006 0.000 1.123 26 T CB 0.098 68.968 68.868 0.003 0.000 0.856 26 T HN 0.412 nan 8.240 nan 0.000 0.499 27 E N 0.739 120.932 120.200 -0.012 0.000 2.152 27 E HA -0.085 4.255 4.350 -0.016 0.000 0.192 27 E C 1.928 178.521 176.600 -0.012 0.000 0.983 27 E CA 0.755 57.149 56.400 -0.010 0.000 0.818 27 E CB 0.078 29.771 29.700 -0.011 0.000 0.758 27 E HN 0.370 nan 8.360 nan 0.000 0.467 28 K N -0.638 119.753 120.400 -0.015 0.000 2.276 28 K HA 0.197 4.508 4.320 -0.016 0.000 0.198 28 K C -0.454 176.133 176.600 -0.023 0.000 1.052 28 K CA 0.192 56.469 56.287 -0.018 0.000 0.984 28 K CB 1.317 33.807 32.500 -0.016 0.000 0.836 28 K HN -0.097 nan 8.250 nan 0.000 0.490 29 V N 0.979 120.878 119.914 -0.025 0.000 2.656 29 V HA 0.423 4.533 4.120 -0.016 0.000 0.307 29 V C -0.948 175.127 176.094 -0.032 0.000 1.051 29 V CA -1.034 61.246 62.300 -0.033 0.000 0.893 29 V CB 1.963 33.761 31.823 -0.042 0.000 0.999 29 V HN 0.010 nan 8.190 nan 0.000 0.426 30 R N 3.597 124.074 120.500 -0.037 0.000 2.320 30 R HA 0.510 4.841 4.340 -0.016 0.000 0.319 30 R C -1.339 174.918 176.300 -0.071 0.000 0.969 30 R CA -0.762 55.320 56.100 -0.031 0.000 0.857 30 R CB 1.069 31.361 30.300 -0.014 0.000 1.160 30 R HN 0.593 nan 8.270 nan 0.000 0.491 31 L N 7.495 128.648 121.223 -0.116 0.000 2.342 31 L HA 0.228 4.559 4.340 -0.016 0.000 0.285 31 L C 0.673 177.371 176.870 -0.286 0.000 1.095 31 L CA 0.276 54.949 54.840 -0.278 0.000 0.843 31 L CB 0.851 42.643 42.059 -0.446 0.000 1.201 31 L HN 0.764 nan 8.230 nan 0.000 0.445 32 I N 1.770 122.220 120.570 -0.200 0.000 3.883 32 I HA 0.631 4.792 4.170 -0.016 0.000 0.326 32 I C 0.645 176.735 176.117 -0.044 0.000 1.283 32 I CA 0.149 61.408 61.300 -0.068 0.000 1.161 32 I CB -0.313 37.669 38.000 -0.030 0.000 1.012 32 I HN 0.609 nan 8.210 nan 0.000 0.421 33 G N 0.720 109.382 108.800 -0.230 0.000 2.340 33 G HA2 0.605 4.555 3.960 -0.016 0.000 0.300 33 G HA3 0.605 4.555 3.960 -0.016 0.000 0.300 33 G C -2.005 172.825 174.900 -0.117 0.000 1.488 33 G CA -0.186 44.898 45.100 -0.028 0.000 0.878 33 G HN 0.522 nan 8.290 nan 0.000 0.618 34 A N -0.381 122.504 122.820 0.108 0.000 2.572 34 A HA 0.981 5.292 4.320 -0.016 0.000 0.295 34 A C -0.809 176.859 177.584 0.140 0.000 1.072 34 A CA -0.285 51.825 52.037 0.122 0.000 0.691 34 A CB 1.498 20.651 19.000 0.254 0.000 1.291 34 A HN 2.170 nan 8.150 nan 0.000 0.404 35 L N -1.047 120.218 121.223 0.070 0.000 2.388 35 L HA 0.938 5.269 4.340 -0.016 0.000 0.264 35 L C -0.641 176.122 176.870 -0.177 0.000 0.998 35 L CA -0.765 54.080 54.840 0.007 0.000 0.817 35 L CB 1.636 43.676 42.059 -0.032 0.000 1.338 35 L HN 0.755 nan 8.230 nan 0.000 0.414 36 C N 1.103 120.296 119.300 -0.178 0.000 2.455 36 C HA 0.834 5.284 4.460 -0.016 0.000 0.320 36 C C 0.154 175.008 174.990 -0.226 0.000 1.226 36 C CA 0.223 58.998 59.018 -0.406 0.000 1.569 36 C CB 1.509 29.146 27.740 -0.172 0.000 2.200 36 C HN 0.962 nan 8.230 nan 0.000 0.491 37 T N 3.423 117.800 114.554 -0.295 0.000 2.823 37 T HA 0.206 4.547 4.350 -0.016 0.000 0.279 37 T C 0.041 174.614 174.700 -0.211 0.000 0.998 37 T CA -0.056 61.912 62.100 -0.221 0.000 0.994 37 T CB 1.373 70.061 68.868 -0.299 0.000 0.960 37 T HN 0.747 nan 8.240 nan 0.000 0.448 38 D N 1.820 122.172 120.400 -0.080 0.000 2.826 38 D HA 0.267 4.897 4.640 -0.016 0.000 0.247 38 D C 1.144 177.425 176.300 -0.032 0.000 1.238 38 D CA -0.021 53.972 54.000 -0.011 0.000 0.894 38 D CB -0.252 40.620 40.800 0.120 0.000 1.100 38 D HN 0.583 nan 8.370 nan 0.000 0.453 39 A N 0.102 122.705 122.820 -0.361 0.000 2.109 39 A HA 0.030 4.341 4.320 -0.016 0.000 0.220 39 A C 1.612 178.877 177.584 -0.532 0.000 1.613 39 A CA 0.239 51.913 52.037 -0.604 0.000 0.620 39 A CB -0.306 17.835 19.000 -1.433 0.000 1.212 39 A HN 0.241 nan 8.150 nan 0.000 0.508 40 D N -0.358 119.428 120.400 -1.023 0.000 2.519 40 D HA 0.235 4.866 4.640 -0.016 0.000 0.238 40 D C -0.162 175.817 176.300 -0.536 0.000 1.192 40 D CA 0.480 53.805 54.000 -1.126 0.000 0.835 40 D CB -0.555 39.325 40.800 -1.533 0.000 0.975 40 D HN 0.596 nan 8.370 nan 0.000 0.490 41 C N -2.470 116.568 119.300 -0.437 0.000 3.275 41 C HA 0.591 5.042 4.460 -0.016 0.000 0.340 41 C C -1.157 173.618 174.990 -0.358 0.000 1.366 41 C CA -1.356 57.484 59.018 -0.296 0.000 1.227 41 C CB 0.170 27.858 27.740 -0.085 0.000 1.512 41 C HN -0.047 nan 8.230 nan 0.000 0.461 42 F N 1.585 121.575 119.950 0.066 0.000 2.391 42 F HA 0.462 4.980 4.527 -0.015 0.000 0.359 42 F C 1.380 177.236 175.800 0.094 0.000 1.122 42 F CA 0.037 58.084 58.000 0.079 0.000 1.120 42 F CB 1.577 40.626 39.000 0.083 0.000 1.142 42 F HN 0.683 nan 8.300 nan 0.000 0.483 43 V N 3.409 123.440 119.914 0.196 0.000 2.439 43 V HA -0.266 3.844 4.120 -0.016 0.000 0.253 43 V C 2.068 178.306 176.094 0.241 0.000 1.074 43 V CA 2.205 64.603 62.300 0.163 0.000 1.076 43 V CB -0.080 31.796 31.823 0.089 0.000 0.664 43 V HN 0.716 nan 8.190 nan 0.000 0.461 44 E N 0.266 120.609 120.200 0.238 0.000 2.106 44 E HA -0.143 4.197 4.350 -0.016 0.000 0.192 44 E C 2.067 178.865 176.600 0.331 0.000 0.984 44 E CA 1.343 57.901 56.400 0.264 0.000 0.806 44 E CB -0.474 29.335 29.700 0.181 0.000 0.750 44 E HN 0.695 nan 8.360 nan 0.000 0.458 45 N N 0.205 119.077 118.700 0.287 0.000 2.135 45 N HA -0.083 4.647 4.740 -0.016 0.000 0.186 45 N C 1.951 177.623 175.510 0.271 0.000 1.027 45 N CA 1.273 54.473 53.050 0.250 0.000 0.849 45 N CB -0.633 38.001 38.487 0.245 0.000 1.002 45 N HN 0.222 nan 8.380 nan 0.000 0.425 46 G N 0.642 109.639 108.800 0.327 0.000 2.440 46 G HA2 -0.259 3.691 3.960 -0.016 0.000 0.218 46 G HA3 -0.259 3.691 3.960 -0.016 0.000 0.218 46 G C 1.397 176.556 174.900 0.432 0.000 1.154 46 G CA 0.376 45.737 45.100 0.435 0.000 0.767 46 G HN 0.280 nan 8.290 nan 0.000 0.552 47 F N 2.121 122.204 119.950 0.222 0.000 2.075 47 F HA -0.066 4.452 4.527 -0.016 0.000 0.297 47 F C 2.419 178.342 175.800 0.204 0.000 1.113 47 F CA 1.778 59.912 58.000 0.223 0.000 1.218 47 F CB -0.311 38.821 39.000 0.220 0.000 0.984 47 F HN 0.050 nan 8.300 nan 0.000 0.472 48 N N 0.435 119.222 118.700 0.146 0.000 2.166 48 N HA -0.141 4.589 4.740 -0.016 0.000 0.186 48 N C 2.022 177.320 175.510 -0.353 0.000 1.019 48 N CA 1.600 54.644 53.050 -0.009 0.000 0.856 48 N CB -0.440 38.180 38.487 0.223 0.000 0.993 48 N HN 0.263 nan 8.380 nan 0.000 0.426 49 V N 0.972 120.739 119.914 -0.245 0.000 2.453 49 V HA -0.155 3.956 4.120 -0.016 0.000 0.247 49 V C 2.174 177.956 176.094 -0.519 0.000 1.048 49 V CA 1.540 63.554 62.300 -0.477 0.000 1.049 49 V CB -0.825 30.551 31.823 -0.744 0.000 0.672 49 V HN 0.316 nan 8.190 nan 0.000 0.457 50 T N 0.534 114.942 114.554 -0.243 0.000 2.684 50 T HA -0.147 4.193 4.350 -0.016 0.000 0.267 50 T C 1.932 176.327 174.700 -0.508 0.000 1.036 50 T CA 1.705 63.733 62.100 -0.121 0.000 1.148 50 T CB -0.682 68.261 68.868 0.126 0.000 0.863 50 T HN 0.609 nan 8.240 nan 0.000 0.436 51 G N 1.348 109.506 108.800 -1.069 0.000 2.418 51 G HA2 -0.181 3.769 3.960 -0.016 0.000 0.217 51 G HA3 -0.181 3.769 3.960 -0.016 0.000 0.217 51 G C 1.617 175.665 174.900 -1.421 0.000 1.158 51 G CA 0.621 44.540 45.100 -1.969 0.000 0.771 51 G HN 0.428 nan 8.290 nan 0.000 0.545 52 K N -0.256 119.460 120.400 -1.139 0.000 2.148 52 K HA 0.128 4.438 4.320 -0.016 0.000 0.204 52 K C 2.367 178.723 176.600 -0.408 0.000 1.050 52 K CA 0.585 56.489 56.287 -0.638 0.000 0.942 52 K CB -0.136 32.088 32.500 -0.460 0.000 0.724 52 K HN 0.325 nan 8.250 nan 0.000 0.446 53 I N 0.838 121.168 120.570 -0.400 0.000 2.286 53 I HA -0.243 3.917 4.170 -0.016 0.000 0.245 53 I C 2.563 178.572 176.117 -0.180 0.000 1.104 53 I CA 0.936 62.086 61.300 -0.250 0.000 1.397 53 I CB -0.119 37.754 38.000 -0.212 0.000 1.072 53 I HN 0.229 nan 8.210 nan 0.000 0.417 54 M N 0.096 119.556 119.600 -0.233 0.000 2.202 54 M HA -0.255 4.216 4.480 -0.016 0.000 0.262 54 M C 2.313 178.522 176.300 -0.151 0.000 1.063 54 M CA 1.916 57.099 55.300 -0.194 0.000 1.097 54 M CB -0.175 32.154 32.600 -0.452 0.000 1.382 54 M HN 0.355 nan 8.290 nan 0.000 0.413 55 C N -0.071 119.117 119.300 -0.186 0.000 2.475 55 C HA -0.044 4.407 4.460 -0.016 0.000 0.279 55 C C 2.501 177.486 174.990 -0.007 0.000 1.322 55 C CA 0.321 59.302 59.018 -0.061 0.000 1.734 55 C CB -1.064 26.650 27.740 -0.044 0.000 2.005 55 C HN 0.702 nan 8.230 nan 0.000 0.495 56 L N 0.899 122.086 121.223 -0.060 0.000 2.046 56 L HA -0.117 4.213 4.340 -0.016 0.000 0.208 56 L C 2.315 179.178 176.870 -0.010 0.000 1.077 56 L CA 2.105 56.921 54.840 -0.040 0.000 0.747 56 L CB -0.677 41.337 42.059 -0.075 0.000 0.896 56 L HN 0.293 nan 8.230 nan 0.000 0.432 57 M N -1.502 118.096 119.600 -0.004 0.000 2.077 57 M HA -0.198 4.273 4.480 -0.016 0.000 0.261 57 M C 2.413 178.741 176.300 0.047 0.000 1.070 57 M CA 1.918 57.230 55.300 0.020 0.000 1.125 57 M CB -0.761 31.858 32.600 0.032 0.000 1.339 57 M HN 0.424 nan 8.290 nan 0.000 0.409 58 H N 0.850 119.906 119.070 -0.023 0.000 2.390 58 H HA -0.117 4.429 4.556 -0.016 0.000 0.298 58 H C 1.399 176.722 175.328 -0.008 0.000 1.106 58 H CA 1.742 57.782 56.048 -0.013 0.000 1.297 58 H CB 0.038 29.781 29.762 -0.032 0.000 1.375 58 H HN 0.277 nan 8.280 nan 0.000 0.509 59 N N -0.182 118.529 118.700 0.017 0.000 2.461 59 N HA -0.021 4.709 4.740 -0.016 0.000 0.188 59 N C 0.133 175.612 175.510 -0.051 0.000 1.134 59 N CA 0.557 53.590 53.050 -0.029 0.000 0.878 59 N CB 0.210 38.716 38.487 0.031 0.000 0.972 59 N HN 0.538 nan 8.380 nan 0.000 0.456 60 N N -0.752 117.919 118.700 -0.048 0.000 2.118 60 N HA 0.213 4.944 4.740 -0.016 0.000 0.226 60 N C -0.028 175.466 175.510 -0.026 0.000 1.305 60 N CA -0.007 53.026 53.050 -0.028 0.000 0.890 60 N CB 1.015 39.500 38.487 -0.004 0.000 1.118 60 N HN 0.154 nan 8.380 nan 0.000 0.511 61 M N -2.310 117.261 119.600 -0.049 0.000 3.419 61 M HA 0.408 4.879 4.480 -0.016 0.000 0.287 61 M C -1.876 174.390 176.300 -0.056 0.000 1.333 61 M CA -0.874 54.405 55.300 -0.035 0.000 0.843 61 M CB 1.311 33.906 32.600 -0.008 0.000 1.686 61 M HN -0.258 nan 8.290 nan 0.000 0.491 62 N N 0.934 119.617 118.700 -0.028 0.000 2.416 62 N HA 0.525 5.256 4.740 -0.016 0.000 0.265 62 N C -1.527 173.996 175.510 0.021 0.000 1.195 62 N CA -0.249 52.792 53.050 -0.016 0.000 0.943 62 N CB 0.661 39.145 38.487 -0.004 0.000 1.115 62 N HN 0.491 nan 8.380 nan 0.000 0.481 63 L N 4.308 125.563 121.223 0.053 0.000 2.969 63 L HA 0.322 4.652 4.340 -0.016 0.000 0.250 63 L C -2.851 174.195 176.870 0.293 0.000 0.953 63 L CA -1.365 53.567 54.840 0.153 0.000 1.066 63 L CB 1.413 43.568 42.059 0.161 0.000 1.497 63 L HN 0.340 nan 8.230 nan 0.000 0.512 64 P HA 0.264 nan 4.420 nan 0.000 0.271 64 P C -0.325 177.099 177.300 0.205 0.000 1.216 64 P CA -0.060 63.188 63.100 0.247 0.000 0.776 64 P CB 0.605 32.407 31.700 0.171 0.000 0.881 65 L N 3.270 124.490 121.223 -0.004 0.000 2.467 65 L HA 0.276 4.607 4.340 -0.016 0.000 0.270 65 L C 0.395 177.239 176.870 -0.044 0.000 1.205 65 L CA 0.219 54.923 54.840 -0.227 0.000 0.828 65 L CB -0.334 41.526 42.059 -0.333 0.000 1.101 65 L HN 0.415 nan 8.230 nan 0.000 0.479 66 F N 0.591 120.546 119.950 0.010 0.000 2.629 66 F HA 0.741 5.259 4.527 -0.016 0.000 0.316 66 F C -2.752 173.075 175.800 0.044 0.000 1.081 66 F CA -3.007 55.005 58.000 0.021 0.000 0.954 66 F CB 0.305 39.311 39.000 0.010 0.000 1.337 66 F HN 0.148 nan 8.300 nan 0.000 0.474 67 P HA 0.402 nan 4.420 nan 0.000 0.275 67 P C -0.891 176.545 177.300 0.226 0.000 1.227 67 P CA 0.099 63.273 63.100 0.125 0.000 0.781 67 P CB 1.720 33.275 31.700 -0.242 0.000 0.906 68 I N 1.685 122.431 120.570 0.294 0.000 2.436 68 I HA 0.530 4.690 4.170 -0.016 0.000 0.289 68 I C 0.589 177.000 176.117 0.490 0.000 1.010 68 I CA -0.499 61.026 61.300 0.375 0.000 1.098 68 I CB 2.258 40.464 38.000 0.343 0.000 1.266 68 I HN 0.366 nan 8.210 nan 0.000 0.434 69 G N 4.701 113.699 108.800 0.330 0.000 2.524 69 G HA2 0.545 4.496 3.960 -0.016 0.000 0.310 69 G HA3 0.545 4.496 3.960 -0.016 0.000 0.310 69 G C -1.145 173.855 174.900 0.166 0.000 1.279 69 G CA -0.684 44.579 45.100 0.272 0.000 0.974 69 G HN 0.448 nan 8.290 nan 0.000 0.484 70 K N 0.925 121.345 120.400 0.034 0.000 2.227 70 K HA 0.393 4.704 4.320 -0.016 0.000 0.280 70 K C 0.182 176.744 176.600 -0.063 0.000 1.041 70 K CA -0.251 56.011 56.287 -0.042 0.000 0.905 70 K CB 1.583 33.973 32.500 -0.184 0.000 1.068 70 K HN 0.441 nan 8.250 nan 0.000 0.470 71 S N 1.916 117.573 115.700 -0.071 0.000 2.545 71 S HA 0.248 4.708 4.470 -0.016 0.000 0.275 71 S C 0.900 175.453 174.600 -0.079 0.000 1.299 71 S CA -0.505 57.630 58.200 -0.108 0.000 1.048 71 S CB 1.240 64.373 63.200 -0.111 0.000 0.938 71 S HN 0.676 nan 8.310 nan 0.000 0.496 72 A N 4.152 126.902 122.820 -0.117 0.000 2.208 72 A HA 0.518 4.829 4.320 -0.016 0.000 0.209 72 A C 1.218 178.799 177.584 -0.005 0.000 1.161 72 A CA 0.470 52.469 52.037 -0.064 0.000 0.782 72 A CB -1.018 17.926 19.000 -0.093 0.000 0.816 72 A HN 1.342 nan 8.150 nan 0.000 0.477 73 A N 0.107 122.932 122.820 0.009 0.000 2.587 73 A HA 0.369 4.679 4.320 -0.016 0.000 0.235 73 A C 0.627 178.360 177.584 0.249 0.000 1.044 73 A CA 1.205 53.325 52.037 0.139 0.000 0.754 73 A CB -0.273 18.858 19.000 0.220 0.000 0.968 73 A HN 0.457 nan 8.150 nan 0.000 0.509 74 T N 0.905 115.549 114.554 0.150 0.000 2.918 74 T HA 0.628 4.968 4.350 -0.016 0.000 0.286 74 T C 0.197 174.679 174.700 -0.363 0.000 1.026 74 T CA 0.065 62.182 62.100 0.028 0.000 1.031 74 T CB 0.974 69.826 68.868 -0.027 0.000 1.046 74 T HN 1.489 nan 8.240 nan 0.000 0.479 75 A N 2.749 125.190 122.820 -0.632 0.000 2.332 75 A HA 0.579 4.889 4.320 -0.016 0.000 0.258 75 A C 1.056 178.165 177.584 -0.793 0.000 1.087 75 A CA -0.464 50.719 52.037 -1.424 0.000 0.802 75 A CB 0.457 18.798 19.000 -1.098 0.000 1.042 75 A HN 0.777 nan 8.150 nan 0.000 0.489 76 V N 0.856 120.274 119.914 -0.825 0.000 2.806 76 V HA 0.109 4.220 4.120 -0.016 0.000 0.239 76 V C 0.127 175.946 176.094 -0.459 0.000 1.113 76 V CA 0.763 62.775 62.300 -0.479 0.000 1.137 76 V CB -0.223 31.365 31.823 -0.391 0.000 0.865 76 V HN 0.803 nan 8.190 nan 0.000 0.482 77 N N 1.453 119.803 118.700 -0.582 0.000 2.576 77 N HA 0.344 5.075 4.740 -0.016 0.000 0.269 77 N C -3.014 172.366 175.510 -0.217 0.000 1.058 77 N CA -1.038 51.753 53.050 -0.432 0.000 0.860 77 N CB 2.072 40.019 38.487 -0.901 0.000 1.249 77 N HN 0.226 nan 8.380 nan 0.000 0.525 78 P HA 0.194 nan 4.420 nan 0.000 0.275 78 P C -0.191 177.328 177.300 0.365 0.000 1.228 78 P CA -0.179 63.063 63.100 0.238 0.000 0.786 78 P CB 0.705 32.500 31.700 0.158 0.000 0.927 79 F N 2.794 122.914 119.950 0.284 0.000 2.496 79 F HA 0.143 4.662 4.527 -0.014 0.000 0.344 79 F C -1.040 174.544 175.800 -0.360 0.000 1.155 79 F CA -1.293 56.577 58.000 -0.215 0.000 1.302 79 F CB -0.682 38.185 39.000 -0.222 0.000 1.159 79 F HN 0.238 nan 8.300 nan 0.000 0.595 80 P HA 0.026 nan 4.420 nan 0.000 0.267 80 P C -0.376 176.735 177.300 -0.316 0.000 1.205 80 P CA -0.245 62.552 63.100 -0.506 0.000 0.765 80 P CB 0.733 31.862 31.700 -0.952 0.000 0.828 81 K N 2.683 123.015 120.400 -0.113 0.000 2.160 81 K HA -0.229 4.082 4.320 -0.016 0.000 0.206 81 K C 1.559 178.184 176.600 0.042 0.000 1.047 81 K CA 1.783 58.080 56.287 0.016 0.000 0.930 81 K CB -0.686 31.896 32.500 0.136 0.000 0.720 81 K HN 0.501 nan 8.250 nan 0.000 0.450 82 E N 0.306 120.488 120.200 -0.030 0.000 2.070 82 E HA -0.200 4.140 4.350 -0.016 0.000 0.197 82 E C 1.711 178.448 176.600 0.228 0.000 1.004 82 E CA 1.390 57.835 56.400 0.075 0.000 0.805 82 E CB -0.370 29.349 29.700 0.032 0.000 0.744 82 E HN 0.426 nan 8.360 nan 0.000 0.451 83 W N 1.186 122.498 121.300 0.021 0.000 2.436 83 W HA 0.061 4.711 4.660 -0.017 0.000 0.284 83 W C 2.157 178.639 176.519 -0.060 0.000 1.225 83 W CA 0.256 57.599 57.345 -0.004 0.000 1.271 83 W CB -0.776 28.639 29.460 -0.076 0.000 1.114 83 W HN 0.048 nan 8.180 nan 0.000 0.559 84 R N -0.136 120.408 120.500 0.072 0.000 2.105 84 R HA -0.157 4.173 4.340 -0.016 0.000 0.239 84 R C 2.174 178.474 176.300 -0.000 0.000 1.135 84 R CA 1.631 57.635 56.100 -0.160 0.000 0.967 84 R CB -1.270 28.697 30.300 -0.556 0.000 0.861 84 R HN 0.059 nan 8.270 nan 0.000 0.442 85 C N 1.276 120.702 119.300 0.211 0.000 2.443 85 C HA 0.002 4.452 4.460 -0.016 0.000 0.290 85 C C 2.403 177.532 174.990 0.231 0.000 1.476 85 C CA 0.164 59.384 59.018 0.337 0.000 1.772 85 C CB -1.242 26.681 27.740 0.306 0.000 1.714 85 C HN 0.402 nan 8.230 nan 0.000 0.562 86 L N 0.887 122.223 121.223 0.189 0.000 2.079 86 L HA -0.156 4.174 4.340 -0.016 0.000 0.210 86 L C 2.836 179.816 176.870 0.182 0.000 1.081 86 L CA 2.316 57.261 54.840 0.174 0.000 0.752 86 L CB -1.783 40.382 42.059 0.176 0.000 0.896 86 L HN 0.448 nan 8.230 nan 0.000 0.433 87 A N -0.756 122.196 122.820 0.219 0.000 2.019 87 A HA -0.195 4.116 4.320 -0.016 0.000 0.219 87 A C 2.388 180.062 177.584 0.150 0.000 1.164 87 A CA 1.291 53.475 52.037 0.245 0.000 0.644 87 A CB -0.331 18.864 19.000 0.325 0.000 0.805 87 A HN 0.192 nan 8.150 nan 0.000 0.449 88 K N 0.812 121.316 120.400 0.174 0.000 2.026 88 K HA -0.131 4.179 4.320 -0.016 0.000 0.208 88 K C 1.599 178.245 176.600 0.077 0.000 1.048 88 K CA 1.638 58.003 56.287 0.131 0.000 0.929 88 K CB -0.543 32.047 32.500 0.151 0.000 0.713 88 K HN 0.569 nan 8.250 nan 0.000 0.439 89 N N 0.589 119.338 118.700 0.081 0.000 2.084 89 N HA -0.159 4.571 4.740 -0.016 0.000 0.190 89 N C 1.819 177.336 175.510 0.011 0.000 1.030 89 N CA 1.261 54.340 53.050 0.048 0.000 0.849 89 N CB -0.218 38.304 38.487 0.059 0.000 1.012 89 N HN 0.161 nan 8.380 nan 0.000 0.423 90 M N 1.246 120.846 119.600 -0.001 0.000 2.108 90 M HA -0.137 4.333 4.480 -0.016 0.000 0.261 90 M C 1.586 177.819 176.300 -0.112 0.000 1.066 90 M CA 1.170 56.422 55.300 -0.081 0.000 1.107 90 M CB -1.322 31.184 32.600 -0.157 0.000 1.356 90 M HN 0.041 nan 8.290 nan 0.000 0.406 91 D N 0.478 120.833 120.400 -0.076 0.000 2.265 91 D HA -0.163 4.468 4.640 -0.016 0.000 0.208 91 D C 0.811 177.086 176.300 -0.042 0.000 0.977 91 D CA 1.053 55.014 54.000 -0.066 0.000 0.871 91 D CB 0.053 40.852 40.800 -0.001 0.000 0.925 91 D HN 0.267 nan 8.370 nan 0.000 0.485 92 D N -0.902 119.482 120.400 -0.028 0.000 2.369 92 D HA 0.034 4.665 4.640 -0.016 0.000 0.211 92 D C 0.287 176.569 176.300 -0.029 0.000 1.077 92 D CA -0.126 53.864 54.000 -0.018 0.000 0.842 92 D CB 0.075 40.874 40.800 -0.002 0.000 0.947 92 D HN 0.222 nan 8.370 nan 0.000 0.509 93 M N 1.915 121.486 119.600 -0.048 0.000 2.239 93 M HA 0.070 4.540 4.480 -0.016 0.000 0.348 93 M C -1.178 175.090 176.300 -0.053 0.000 1.239 93 M CA -1.456 53.813 55.300 -0.052 0.000 1.114 93 M CB 0.517 33.073 32.600 -0.073 0.000 1.641 93 M HN -0.194 nan 8.290 nan 0.000 0.453 94 P HA -0.184 nan 4.420 nan 0.000 0.216 94 P C 1.474 178.745 177.300 -0.048 0.000 1.153 94 P CA 1.390 64.467 63.100 -0.038 0.000 0.858 94 P CB 0.066 31.748 31.700 -0.030 0.000 0.789 95 I N -0.892 119.644 120.570 -0.057 0.000 2.700 95 I HA -0.136 4.024 4.170 -0.016 0.000 0.261 95 I C 2.062 178.131 176.117 -0.079 0.000 1.219 95 I CA 1.175 62.437 61.300 -0.064 0.000 1.463 95 I CB -0.632 37.327 38.000 -0.069 0.000 1.092 95 I HN -0.143 nan 8.210 nan 0.000 0.452 96 L N -0.284 120.883 121.223 -0.094 0.000 2.640 96 L HA 0.190 4.520 4.340 -0.016 0.000 0.230 96 L C 0.605 177.421 176.870 -0.091 0.000 1.123 96 L CA 0.116 54.883 54.840 -0.120 0.000 0.900 96 L CB -0.245 41.711 42.059 -0.172 0.000 1.146 96 L HN 0.159 nan 8.230 nan 0.000 0.484 97 N N 0.579 119.244 118.700 -0.059 0.000 2.480 97 N HA 0.306 5.036 4.740 -0.016 0.000 0.281 97 N C -0.103 175.394 175.510 -0.021 0.000 1.381 97 N CA -0.053 52.978 53.050 -0.032 0.000 0.903 97 N CB 1.276 39.749 38.487 -0.024 0.000 1.274 97 N HN 0.180 nan 8.380 nan 0.000 0.505 98 I N 1.725 122.280 120.570 -0.025 0.000 2.533 98 I HA 0.076 4.237 4.170 -0.016 0.000 0.284 98 I C -1.097 175.017 176.117 -0.004 0.000 1.109 98 I CA -1.545 59.745 61.300 -0.017 0.000 1.412 98 I CB 1.071 39.058 38.000 -0.021 0.000 1.396 98 I HN -0.155 nan 8.210 nan 0.000 0.543 99 P HA -0.278 nan 4.420 nan 0.000 0.217 99 P C 1.255 178.564 177.300 0.016 0.000 1.162 99 P CA 1.617 64.723 63.100 0.009 0.000 0.901 99 P CB 0.033 31.736 31.700 0.004 0.000 0.793 100 E N -1.009 119.198 120.200 0.011 0.000 2.118 100 E HA -0.235 4.105 4.350 -0.016 0.000 0.195 100 E C 1.601 178.219 176.600 0.030 0.000 0.992 100 E CA 1.356 57.767 56.400 0.018 0.000 0.804 100 E CB -0.928 28.779 29.700 0.011 0.000 0.741 100 E HN 0.222 nan 8.360 nan 0.000 0.458 101 N N 0.787 119.501 118.700 0.023 0.000 2.207 101 N HA -0.070 4.660 4.740 -0.016 0.000 0.182 101 N C 2.016 177.561 175.510 0.058 0.000 1.020 101 N CA 1.304 54.370 53.050 0.028 0.000 0.858 101 N CB -0.283 38.200 38.487 -0.007 0.000 0.991 101 N HN 0.096 nan 8.380 nan 0.000 0.427 102 V N 1.712 121.660 119.914 0.058 0.000 2.427 102 V HA -0.163 3.948 4.120 -0.016 0.000 0.248 102 V C 2.385 178.551 176.094 0.119 0.000 1.051 102 V CA 1.363 63.729 62.300 0.111 0.000 1.048 102 V CB -0.478 31.390 31.823 0.076 0.000 0.666 102 V HN 0.351 nan 8.190 nan 0.000 0.456 103 E N 0.064 120.304 120.200 0.068 0.000 2.058 103 E HA -0.293 4.047 4.350 -0.016 0.000 0.194 103 E C 2.198 178.829 176.600 0.050 0.000 0.997 103 E CA 1.799 58.225 56.400 0.043 0.000 0.801 103 E CB -0.164 29.554 29.700 0.029 0.000 0.746 103 E HN 0.438 nan 8.360 nan 0.000 0.450 104 L N 0.911 122.178 121.223 0.074 0.000 2.012 104 L HA -0.173 4.158 4.340 -0.016 0.000 0.210 104 L C 2.108 179.048 176.870 0.118 0.000 1.073 104 L CA 2.052 56.938 54.840 0.077 0.000 0.748 104 L CB -0.858 41.252 42.059 0.085 0.000 0.891 104 L HN 0.435 nan 8.230 nan 0.000 0.431 105 W N 0.398 121.655 121.300 -0.071 0.000 2.338 105 W HA -0.254 4.397 4.660 -0.016 0.000 0.304 105 W C 1.883 178.367 176.519 -0.059 0.000 1.212 105 W CA 1.350 58.641 57.345 -0.090 0.000 1.264 105 W CB 0.004 29.402 29.460 -0.104 0.000 1.142 105 W HN 0.283 nan 8.180 nan 0.000 0.512 106 D N 0.376 120.712 120.400 -0.107 0.000 2.117 106 D HA -0.190 4.441 4.640 -0.016 0.000 0.197 106 D C 1.980 178.158 176.300 -0.203 0.000 0.987 106 D CA 1.615 55.489 54.000 -0.210 0.000 0.829 106 D CB -0.450 40.300 40.800 -0.083 0.000 0.961 106 D HN 0.263 nan 8.370 nan 0.000 0.460 107 K N 0.339 120.669 120.400 -0.116 0.000 2.148 107 K HA -0.018 4.292 4.320 -0.016 0.000 0.204 107 K C 2.093 178.620 176.600 -0.123 0.000 1.050 107 K CA 0.651 56.880 56.287 -0.097 0.000 0.942 107 K CB 0.073 32.544 32.500 -0.047 0.000 0.724 107 K HN 0.348 nan 8.250 nan 0.000 0.446 108 I N -2.075 118.404 120.570 -0.152 0.000 3.956 108 I HA 0.109 4.269 4.170 -0.016 0.000 0.333 108 I C 1.795 177.748 176.117 -0.272 0.000 1.302 108 I CA 0.064 61.279 61.300 -0.140 0.000 1.122 108 I CB 0.209 38.183 38.000 -0.043 0.000 1.013 108 I HN -0.171 nan 8.210 nan 0.000 0.405 109 K N 2.700 122.791 120.400 -0.515 0.000 2.057 109 K HA -0.026 4.285 4.320 -0.016 0.000 0.207 109 K C 2.160 178.601 176.600 -0.266 0.000 1.049 109 K CA 1.914 57.796 56.287 -0.676 0.000 0.931 109 K CB -0.300 31.697 32.500 -0.840 0.000 0.714 109 K HN 0.398 nan 8.250 nan 0.000 0.440 110 A N 0.717 123.416 122.820 -0.203 0.000 1.908 110 A HA -0.241 4.069 4.320 -0.016 0.000 0.218 110 A C 2.146 179.655 177.584 -0.125 0.000 1.181 110 A CA 2.108 54.064 52.037 -0.135 0.000 0.627 110 A CB -0.800 18.130 19.000 -0.116 0.000 0.818 110 A HN 0.573 nan 8.150 nan 0.000 0.445 111 E N 0.479 120.609 120.200 -0.116 0.000 2.031 111 E HA -0.173 4.167 4.350 -0.016 0.000 0.193 111 E C 1.886 178.375 176.600 -0.183 0.000 0.994 111 E CA 1.742 58.059 56.400 -0.137 0.000 0.800 111 E CB -0.210 29.459 29.700 -0.052 0.000 0.752 111 E HN 0.605 nan 8.360 nan 0.000 0.447 112 N N 0.817 119.546 118.700 0.049 0.000 2.244 112 N HA -0.162 4.569 4.740 -0.016 0.000 0.183 112 N C 1.337 177.014 175.510 0.279 0.000 1.016 112 N CA 1.390 54.642 53.050 0.337 0.000 0.866 112 N CB -0.271 38.525 38.487 0.515 0.000 0.980 112 N HN 0.547 nan 8.380 nan 0.000 0.430 113 E N 0.414 120.681 120.200 0.112 0.000 2.511 113 E HA -0.011 4.330 4.350 -0.016 0.000 0.196 113 E C 1.536 178.051 176.600 -0.141 0.000 1.066 113 E CA 0.704 57.047 56.400 -0.095 0.000 0.871 113 E CB -0.136 29.488 29.700 -0.127 0.000 0.863 113 E HN 0.255 nan 8.360 nan 0.000 0.520 114 K N 0.881 121.172 120.400 -0.182 0.000 2.262 114 K HA 0.062 4.373 4.320 -0.016 0.000 0.200 114 K C 0.273 176.757 176.600 -0.193 0.000 1.049 114 K CA 0.485 56.637 56.287 -0.225 0.000 0.979 114 K CB -0.598 31.716 32.500 -0.311 0.000 0.773 114 K HN 0.125 nan 8.250 nan 0.000 0.474 115 Y N 1.374 121.673 120.300 -0.001 0.000 2.379 115 Y HA 0.307 4.847 4.550 -0.016 0.000 0.337 115 Y C 0.811 176.688 175.900 -0.038 0.000 1.238 115 Y CA -0.825 57.278 58.100 0.003 0.000 1.405 115 Y CB 0.877 39.365 38.460 0.047 0.000 1.310 115 Y HN 0.224 nan 8.280 nan 0.000 0.569 116 E N 1.268 121.549 120.200 0.134 0.000 2.133 116 E HA 0.234 4.575 4.350 -0.016 0.000 0.274 116 E C 0.916 177.490 176.600 -0.043 0.000 0.930 116 E CA -0.139 56.258 56.400 -0.005 0.000 0.770 116 E CB 1.565 31.234 29.700 -0.052 0.000 1.104 116 E HN 0.881 nan 8.360 nan 0.000 0.403 117 G N 4.337 113.092 108.800 -0.075 0.000 2.574 117 G HA2 -0.356 3.595 3.960 -0.016 0.000 0.220 117 G HA3 -0.356 3.595 3.960 -0.016 0.000 0.220 117 G C 1.144 175.931 174.900 -0.188 0.000 1.173 117 G CA 1.170 46.211 45.100 -0.099 0.000 0.772 117 G HN 0.618 nan 8.290 nan 0.000 0.585 118 Q N -0.677 118.893 119.800 -0.384 0.000 2.050 118 Q HA -0.142 4.189 4.340 -0.016 0.000 0.202 118 Q C 2.565 178.273 176.000 -0.487 0.000 0.980 118 Q CA 1.446 56.883 55.803 -0.609 0.000 0.840 118 Q CB -0.270 27.643 28.738 -1.376 0.000 0.898 118 Q HN 0.492 nan 8.270 nan 0.000 0.424 119 Q N 1.237 120.769 119.800 -0.446 0.000 2.167 119 Q HA -0.137 4.193 4.340 -0.016 0.000 0.202 119 Q C 1.845 177.859 176.000 0.024 0.000 0.970 119 Q CA 0.948 56.739 55.803 -0.021 0.000 0.855 119 Q CB -0.234 28.548 28.738 0.073 0.000 0.911 119 Q HN 0.351 nan 8.270 nan 0.000 0.438 120 L N -0.338 120.868 121.223 -0.028 0.000 2.093 120 L HA -0.057 4.274 4.340 -0.016 0.000 0.208 120 L C 1.985 178.837 176.870 -0.030 0.000 1.085 120 L CA 1.529 56.342 54.840 -0.045 0.000 0.755 120 L CB -0.819 41.171 42.059 -0.116 0.000 0.904 120 L HN 0.424 nan 8.230 nan 0.000 0.435 121 L N 0.067 121.280 121.223 -0.016 0.000 2.046 121 L HA -0.065 4.266 4.340 -0.016 0.000 0.208 121 L C 2.514 179.458 176.870 0.124 0.000 1.077 121 L CA 2.095 56.964 54.840 0.049 0.000 0.747 121 L CB -1.151 40.937 42.059 0.048 0.000 0.896 121 L HN 0.274 nan 8.230 nan 0.000 0.432 122 A N -0.553 122.305 122.820 0.063 0.000 1.883 122 A HA -0.232 4.079 4.320 -0.016 0.000 0.217 122 A C 1.990 179.576 177.584 0.003 0.000 1.186 122 A CA 2.002 54.035 52.037 -0.007 0.000 0.624 122 A CB -0.911 17.977 19.000 -0.187 0.000 0.822 122 A HN 0.575 nan 8.150 nan 0.000 0.444 123 D N 0.129 120.526 120.400 -0.005 0.000 2.117 123 D HA -0.103 4.527 4.640 -0.016 0.000 0.198 123 D C 1.990 178.299 176.300 0.015 0.000 0.982 123 D CA 1.046 55.046 54.000 0.001 0.000 0.828 123 D CB -0.451 40.363 40.800 0.024 0.000 0.967 123 D HN 0.452 nan 8.370 nan 0.000 0.464 124 L N 0.526 121.759 121.223 0.016 0.000 2.083 124 L HA -0.145 4.185 4.340 -0.016 0.000 0.209 124 L C 2.527 179.407 176.870 0.017 0.000 1.083 124 L CA 0.650 55.495 54.840 0.008 0.000 0.752 124 L CB -0.323 41.734 42.059 -0.004 0.000 0.899 124 L HN -0.049 nan 8.230 nan 0.000 0.433 125 V N -0.387 119.560 119.914 0.055 0.000 2.255 125 V HA -0.284 3.827 4.120 -0.016 0.000 0.243 125 V C 2.416 178.498 176.094 -0.020 0.000 1.038 125 V CA 1.883 64.187 62.300 0.008 0.000 1.008 125 V CB -0.369 31.468 31.823 0.023 0.000 0.645 125 V HN 0.330 nan 8.190 nan 0.000 0.449 126 M N 0.843 120.455 119.600 0.020 0.000 2.086 126 M HA -0.153 4.317 4.480 -0.016 0.000 0.261 126 M C 1.732 178.032 176.300 -0.000 0.000 1.067 126 M CA 1.731 57.032 55.300 0.001 0.000 1.116 126 M CB -0.603 31.994 32.600 -0.005 0.000 1.348 126 M HN 0.366 nan 8.290 nan 0.000 0.407 127 N N 0.083 118.787 118.700 0.006 0.000 2.521 127 N HA -0.004 4.726 4.740 -0.016 0.000 0.188 127 N C 0.380 175.894 175.510 0.007 0.000 1.146 127 N CA 0.223 53.280 53.050 0.012 0.000 0.893 127 N CB -0.221 38.279 38.487 0.021 0.000 0.975 127 N HN 0.151 nan 8.380 nan 0.000 0.451 128 S N 0.775 116.473 115.700 -0.003 0.000 2.548 128 S HA 0.084 4.545 4.470 -0.016 0.000 0.277 128 S C 1.193 175.787 174.600 -0.009 0.000 1.315 128 S CA -0.524 57.671 58.200 -0.007 0.000 1.050 128 S CB 1.107 64.296 63.200 -0.018 0.000 0.918 128 S HN 0.013 nan 8.310 nan 0.000 0.497 129 E N 2.501 122.699 120.200 -0.004 0.000 2.072 129 E HA 0.007 4.348 4.350 -0.016 0.000 0.191 129 E C 0.393 176.986 176.600 -0.012 0.000 0.985 129 E CA 1.137 57.535 56.400 -0.004 0.000 0.801 129 E CB -0.072 29.628 29.700 0.000 0.000 0.750 129 E HN 0.663 nan 8.360 nan 0.000 0.452 130 E N 0.916 121.107 120.200 -0.015 0.000 2.254 130 E HA 0.267 4.607 4.350 -0.016 0.000 0.261 130 E C 0.029 176.609 176.600 -0.034 0.000 1.051 130 E CA -0.520 55.867 56.400 -0.022 0.000 0.902 130 E CB 1.048 30.736 29.700 -0.020 0.000 1.168 130 E HN -0.077 nan 8.360 nan 0.000 0.423 131 K N 0.175 120.550 120.400 -0.041 0.000 2.219 131 K HA 0.276 4.586 4.320 -0.016 0.000 0.258 131 K C -0.495 176.069 176.600 -0.060 0.000 1.008 131 K CA -0.272 55.979 56.287 -0.059 0.000 0.928 131 K CB 0.743 33.207 32.500 -0.061 0.000 0.983 131 K HN 0.122 nan 8.250 nan 0.000 0.484 132 V N 2.055 121.920 119.914 -0.081 0.000 2.448 132 V HA 0.161 4.271 4.120 -0.016 0.000 0.295 132 V C -0.245 175.806 176.094 -0.070 0.000 1.025 132 V CA -0.799 61.459 62.300 -0.070 0.000 0.859 132 V CB 1.881 33.662 31.823 -0.070 0.000 0.988 132 V HN 0.771 nan 8.190 nan 0.000 0.431 133 T N 6.380 120.907 114.554 -0.044 0.000 2.817 133 T HA 0.576 4.916 4.350 -0.016 0.000 0.293 133 T C -0.100 174.591 174.700 -0.015 0.000 0.964 133 T CA 0.071 62.157 62.100 -0.023 0.000 1.085 133 T CB 0.430 69.295 68.868 -0.005 0.000 0.921 133 T HN 0.385 nan 8.240 nan 0.000 0.502 134 I N 2.382 122.953 120.570 0.002 0.000 2.339 134 I HA 0.307 4.467 4.170 -0.016 0.000 0.290 134 I C 0.195 176.333 176.117 0.035 0.000 0.994 134 I CA -0.670 60.643 61.300 0.021 0.000 1.191 134 I CB 1.226 39.257 38.000 0.051 0.000 1.343 134 I HN 0.598 nan 8.210 nan 0.000 0.458 135 C N 8.199 127.513 119.300 0.024 0.000 2.223 135 C HA 0.531 4.981 4.460 -0.016 0.000 0.324 135 C C 0.160 175.168 174.990 0.030 0.000 1.196 135 C CA -0.339 58.697 59.018 0.029 0.000 1.628 135 C CB -0.499 27.245 27.740 0.006 0.000 2.229 135 C HN 0.553 nan 8.230 nan 0.000 0.486 136 V N 7.220 127.159 119.914 0.042 0.000 2.348 136 V HA 0.337 4.448 4.120 -0.016 0.000 0.270 136 V C 1.228 177.345 176.094 0.039 0.000 1.037 136 V CA 0.185 62.508 62.300 0.038 0.000 0.872 136 V CB 1.020 32.868 31.823 0.042 0.000 1.002 136 V HN 0.945 nan 8.190 nan 0.000 0.464 137 T N 0.479 115.048 114.554 0.024 0.000 3.044 137 T HA 0.397 4.737 4.350 -0.016 0.000 0.260 137 T C 0.719 175.408 174.700 -0.019 0.000 1.019 137 T CA 0.391 62.500 62.100 0.015 0.000 0.921 137 T CB 0.580 69.448 68.868 -0.000 0.000 1.053 137 T HN 0.728 nan 8.240 nan 0.000 0.533 138 G N 1.449 110.225 108.800 -0.039 0.000 3.209 138 G HA2 0.708 4.659 3.960 -0.016 0.000 0.236 138 G HA3 0.708 4.659 3.960 -0.016 0.000 0.236 138 G C -3.068 171.809 174.900 -0.038 0.000 1.329 138 G CA -1.986 43.049 45.100 -0.109 0.000 1.015 138 G HN 0.036 nan 8.290 nan 0.000 0.571 139 P HA 0.224 nan 4.420 nan 0.000 0.271 139 P C 0.464 177.818 177.300 0.089 0.000 1.233 139 P CA -0.237 62.909 63.100 0.076 0.000 0.789 139 P CB 0.790 32.569 31.700 0.133 0.000 0.951 140 L N 0.427 121.738 121.223 0.148 0.000 2.612 140 L HA -0.013 4.318 4.340 -0.016 0.000 0.230 140 L C 1.819 178.767 176.870 0.130 0.000 1.140 140 L CA 0.500 55.402 54.840 0.102 0.000 0.896 140 L CB -0.635 41.460 42.059 0.059 0.000 1.065 140 L HN 0.347 nan 8.230 nan 0.000 0.447 141 S N 0.472 116.288 115.700 0.194 0.000 2.392 141 S HA -0.190 4.270 4.470 -0.016 0.000 0.232 141 S C 1.689 176.391 174.600 0.171 0.000 1.041 141 S CA 1.619 59.949 58.200 0.216 0.000 1.026 141 S CB -0.249 63.148 63.200 0.328 0.000 0.845 141 S HN 0.589 nan 8.310 nan 0.000 0.465 142 N N 1.019 119.784 118.700 0.109 0.000 2.207 142 N HA 0.005 4.735 4.740 -0.016 0.000 0.182 142 N C 1.746 177.320 175.510 0.106 0.000 1.020 142 N CA 0.920 54.017 53.050 0.077 0.000 0.858 142 N CB -0.536 37.950 38.487 -0.001 0.000 0.991 142 N HN 0.261 nan 8.380 nan 0.000 0.427 143 V N 1.767 121.738 119.914 0.095 0.000 2.515 143 V HA -0.088 4.022 4.120 -0.016 0.000 0.250 143 V C 2.474 178.612 176.094 0.073 0.000 1.058 143 V CA 1.514 63.877 62.300 0.104 0.000 1.064 143 V CB -0.828 31.080 31.823 0.141 0.000 0.675 143 V HN 0.262 nan 8.190 nan 0.000 0.461 144 A N -0.825 122.053 122.820 0.097 0.000 1.898 144 A HA -0.246 4.065 4.320 -0.016 0.000 0.216 144 A C 1.953 179.594 177.584 0.096 0.000 1.181 144 A CA 1.607 53.697 52.037 0.087 0.000 0.620 144 A CB -0.857 18.204 19.000 0.101 0.000 0.819 144 A HN 0.709 nan 8.150 nan 0.000 0.442 145 W N 0.257 121.529 121.300 -0.047 0.000 2.338 145 W HA -0.256 4.394 4.660 -0.017 0.000 0.304 145 W C 2.182 178.643 176.519 -0.096 0.000 1.212 145 W CA 2.000 59.316 57.345 -0.049 0.000 1.264 145 W CB -0.462 28.980 29.460 -0.030 0.000 1.142 145 W HN 0.361 nan 8.180 nan 0.000 0.512 146 C N 0.008 119.343 119.300 0.057 0.000 2.446 146 C HA -0.141 4.309 4.460 -0.016 0.000 0.277 146 C C 2.671 177.466 174.990 -0.324 0.000 1.275 146 C CA 1.104 59.910 59.018 -0.354 0.000 1.727 146 C CB -1.411 25.548 27.740 -1.301 0.000 2.010 146 C HN 0.352 nan 8.230 nan 0.000 0.486 147 I N 1.081 121.547 120.570 -0.174 0.000 2.163 147 I HA -0.187 3.973 4.170 -0.016 0.000 0.240 147 I C 2.147 178.227 176.117 -0.062 0.000 1.081 147 I CA 1.578 62.880 61.300 0.002 0.000 1.353 147 I CB -0.621 37.416 38.000 0.062 0.000 1.054 147 I HN 0.260 nan 8.210 nan 0.000 0.407 148 D N 0.693 121.019 120.400 -0.124 0.000 2.182 148 D HA -0.222 4.409 4.640 -0.016 0.000 0.201 148 D C 2.079 178.215 176.300 -0.273 0.000 0.986 148 D CA 1.343 55.240 54.000 -0.172 0.000 0.847 148 D CB -0.089 40.602 40.800 -0.183 0.000 0.942 148 D HN 0.320 nan 8.370 nan 0.000 0.467 149 K N -1.259 118.899 120.400 -0.403 0.000 2.276 149 K HA -0.011 4.300 4.320 -0.016 0.000 0.198 149 K C 0.797 177.043 176.600 -0.590 0.000 1.052 149 K CA 0.360 56.296 56.287 -0.585 0.000 0.984 149 K CB 0.359 32.286 32.500 -0.955 0.000 0.836 149 K HN 0.095 nan 8.250 nan 0.000 0.490 150 Y N -0.441 119.738 120.300 -0.202 0.000 2.527 150 Y HA 0.284 4.825 4.550 -0.016 0.000 0.247 150 Y C 1.200 177.106 175.900 0.009 0.000 1.138 150 Y CA -0.096 57.964 58.100 -0.067 0.000 1.228 150 Y CB 0.719 39.178 38.460 -0.002 0.000 1.252 150 Y HN 0.215 nan 8.280 nan 0.000 0.531 151 G N 1.209 110.077 108.800 0.114 0.000 2.684 151 G HA2 -0.472 3.478 3.960 -0.016 0.000 0.342 151 G HA3 -0.472 3.478 3.960 -0.016 0.000 0.342 151 G C 1.427 176.421 174.900 0.157 0.000 1.316 151 G CA 1.048 46.210 45.100 0.104 0.000 0.994 151 G HN 0.331 nan 8.290 nan 0.000 0.541 152 E N 0.815 121.073 120.200 0.097 0.000 2.219 152 E HA -0.173 4.167 4.350 -0.016 0.000 0.198 152 E C 2.555 179.214 176.600 0.099 0.000 0.998 152 E CA 1.943 58.391 56.400 0.080 0.000 0.818 152 E CB -0.286 29.442 29.700 0.047 0.000 0.741 152 E HN 0.659 nan 8.360 nan 0.000 0.477 153 K N -0.809 119.676 120.400 0.142 0.000 2.147 153 K HA -0.145 4.165 4.320 -0.016 0.000 0.205 153 K C 2.040 178.745 176.600 0.175 0.000 1.049 153 K CA 1.369 57.749 56.287 0.155 0.000 0.936 153 K CB -0.216 32.413 32.500 0.215 0.000 0.722 153 K HN 0.104 nan 8.250 nan 0.000 0.446 154 F N 1.543 121.530 119.950 0.061 0.000 2.148 154 F HA -0.152 4.365 4.527 -0.016 0.000 0.285 154 F C 2.538 178.347 175.800 0.014 0.000 1.092 154 F CA 1.697 59.707 58.000 0.016 0.000 1.218 154 F CB -0.887 38.136 39.000 0.038 0.000 1.059 154 F HN 0.016 nan 8.300 nan 0.000 0.490 155 T N -1.247 113.337 114.554 0.049 0.000 2.737 155 T HA -0.238 4.102 4.350 -0.016 0.000 0.269 155 T C 2.122 176.747 174.700 -0.125 0.000 1.040 155 T CA 1.790 63.837 62.100 -0.087 0.000 1.142 155 T CB -1.395 67.506 68.868 0.054 0.000 0.861 155 T HN 0.404 nan 8.240 nan 0.000 0.456 156 S N 0.975 116.638 115.700 -0.062 0.000 2.474 156 S HA 0.075 4.535 4.470 -0.016 0.000 0.235 156 S C 1.841 176.384 174.600 -0.095 0.000 0.997 156 S CA 0.175 58.341 58.200 -0.057 0.000 0.949 156 S CB -0.250 62.940 63.200 -0.017 0.000 0.766 156 S HN 0.331 nan 8.310 nan 0.000 0.517 157 K N 1.121 121.426 120.400 -0.159 0.000 2.379 157 K HA 0.325 4.635 4.320 -0.016 0.000 0.194 157 K C 0.034 176.496 176.600 -0.230 0.000 1.031 157 K CA 0.039 56.222 56.287 -0.173 0.000 1.037 157 K CB 0.042 32.440 32.500 -0.170 0.000 0.824 157 K HN 0.313 nan 8.250 nan 0.000 0.516 158 V N 2.379 122.109 119.914 -0.307 0.000 2.455 158 V HA 0.016 4.127 4.120 -0.016 0.000 0.273 158 V C 1.627 177.634 176.094 -0.146 0.000 1.045 158 V CA -0.080 62.054 62.300 -0.277 0.000 0.976 158 V CB 1.418 33.027 31.823 -0.356 0.000 0.993 158 V HN 0.149 nan 8.190 nan 0.000 0.475 159 E N 4.244 124.381 120.200 -0.106 0.000 2.017 159 E HA -0.121 4.220 4.350 -0.016 0.000 0.193 159 E C 0.662 177.234 176.600 -0.047 0.000 0.997 159 E CA 1.765 58.126 56.400 -0.065 0.000 0.804 159 E CB 0.246 29.917 29.700 -0.048 0.000 0.757 159 E HN 0.911 nan 8.360 nan 0.000 0.448 160 E N -2.354 117.827 120.200 -0.032 0.000 2.388 160 E HA 0.212 4.552 4.350 -0.016 0.000 0.282 160 E C -1.613 175.001 176.600 0.023 0.000 1.026 160 E CA -0.704 55.698 56.400 0.004 0.000 0.820 160 E CB 0.384 30.104 29.700 0.033 0.000 1.226 160 E HN 0.093 nan 8.360 nan 0.000 0.432 161 C N 3.040 122.363 119.300 0.038 0.000 2.239 161 C HA 0.495 4.945 4.460 -0.016 0.000 0.325 161 C C -0.281 174.763 174.990 0.089 0.000 1.231 161 C CA -0.150 58.897 59.018 0.048 0.000 1.652 161 C CB -0.289 27.467 27.740 0.027 0.000 2.284 161 C HN 0.483 nan 8.230 nan 0.000 0.499 162 V N 8.837 128.818 119.914 0.112 0.000 2.334 162 V HA 0.366 4.476 4.120 -0.016 0.000 0.267 162 V C 0.184 176.360 176.094 0.136 0.000 1.040 162 V CA 0.047 62.445 62.300 0.164 0.000 0.866 162 V CB 0.569 32.516 31.823 0.206 0.000 1.019 162 V HN 0.705 nan 8.190 nan 0.000 0.468 163 I N 5.507 126.179 120.570 0.170 0.000 2.377 163 I HA 0.440 4.601 4.170 -0.016 0.000 0.293 163 I C 0.054 176.304 176.117 0.222 0.000 0.987 163 I CA -0.397 60.999 61.300 0.159 0.000 1.185 163 I CB 1.671 39.749 38.000 0.131 0.000 1.341 163 I HN 0.435 nan 8.210 nan 0.000 0.455 164 M N 5.886 125.587 119.600 0.169 0.000 2.080 164 M HA 0.664 5.134 4.480 -0.016 0.000 0.350 164 M C -0.344 176.063 176.300 0.179 0.000 1.173 164 M CA 0.010 55.423 55.300 0.189 0.000 1.052 164 M CB 0.141 32.820 32.600 0.133 0.000 1.577 164 M HN 0.832 nan 8.290 nan 0.000 0.455 165 G N 2.373 111.291 108.800 0.197 0.000 2.340 165 G HA2 0.512 4.463 3.960 -0.016 0.000 0.298 165 G HA3 0.512 4.463 3.960 -0.016 0.000 0.298 165 G C -0.646 174.336 174.900 0.137 0.000 1.498 165 G CA 0.299 45.505 45.100 0.176 0.000 0.847 165 G HN 1.256 nan 8.290 nan 0.000 0.594 166 G N -1.149 107.693 108.800 0.071 0.000 2.829 166 G HA2 0.522 4.472 3.960 -0.016 0.000 0.628 166 G HA3 0.522 4.472 3.960 -0.016 0.000 0.628 166 G C -0.008 174.864 174.900 -0.047 0.000 1.412 166 G CA 0.646 45.732 45.100 -0.023 0.000 0.864 166 G HN 2.633 nan 8.290 nan 0.000 0.544 167 A N -0.682 122.084 122.820 -0.090 0.000 2.497 167 A HA 0.796 5.107 4.320 -0.016 0.000 0.280 167 A C 0.553 178.075 177.584 -0.104 0.000 1.065 167 A CA 0.475 52.461 52.037 -0.084 0.000 0.781 167 A CB 1.554 20.501 19.000 -0.090 0.000 1.289 167 A HN 1.847 nan 8.150 nan 0.000 0.415 168 V N 1.211 121.065 119.914 -0.100 0.000 2.403 168 V HA 0.076 4.186 4.120 -0.016 0.000 0.239 168 V C 0.985 177.025 176.094 -0.089 0.000 1.041 168 V CA 1.508 63.742 62.300 -0.111 0.000 1.051 168 V CB -0.169 31.584 31.823 -0.117 0.000 0.704 168 V HN 0.762 nan 8.190 nan 0.000 0.472 169 D N 0.232 120.588 120.400 -0.073 0.000 2.479 169 D HA 0.265 4.895 4.640 -0.016 0.000 0.218 169 D C 0.132 176.406 176.300 -0.043 0.000 1.177 169 D CA 0.516 54.481 54.000 -0.058 0.000 0.830 169 D CB 1.381 42.148 40.800 -0.055 0.000 1.014 169 D HN 0.448 nan 8.370 nan 0.000 0.503 170 V N -2.716 117.172 119.914 -0.042 0.000 3.141 170 V HA 0.534 4.644 4.120 -0.016 0.000 0.312 170 V C 0.164 176.245 176.094 -0.022 0.000 1.157 170 V CA -1.298 60.987 62.300 -0.024 0.000 1.041 170 V CB 2.773 34.583 31.823 -0.022 0.000 1.071 170 V HN -0.204 nan 8.190 nan 0.000 0.441 171 R N 0.279 120.785 120.500 0.009 0.000 2.738 171 R HA 0.446 4.776 4.340 -0.016 0.000 0.268 171 R C 0.642 176.936 176.300 -0.010 0.000 1.062 171 R CA 0.631 56.747 56.100 0.028 0.000 1.158 171 R CB 0.834 31.201 30.300 0.113 0.000 1.046 171 R HN 1.193 nan 8.270 nan 0.000 0.493 172 G N 0.516 109.264 108.800 -0.087 0.000 2.494 172 G HA2 -0.005 3.946 3.960 -0.016 0.000 0.270 172 G HA3 -0.005 3.946 3.960 -0.016 0.000 0.270 172 G C 0.006 174.710 174.900 -0.326 0.000 1.423 172 G CA -0.237 44.733 45.100 -0.216 0.000 1.055 172 G HN 0.795 nan 8.290 nan 0.000 0.536 173 N N -2.233 116.158 118.700 -0.515 0.000 2.232 173 N HA 0.062 4.793 4.740 -0.016 0.000 0.240 173 N C -0.666 174.392 175.510 -0.753 0.000 1.307 173 N CA -0.236 52.486 53.050 -0.547 0.000 0.859 173 N CB 0.731 39.241 38.487 0.038 0.000 1.260 173 N HN 0.170 nan 8.380 nan 0.000 0.501 174 V N 1.994 121.231 119.914 -1.128 0.000 2.284 174 V HA 0.397 4.507 4.120 -0.016 0.000 0.260 174 V C -0.955 174.596 176.094 -0.906 0.000 1.084 174 V CA -0.353 61.226 62.300 -1.202 0.000 0.894 174 V CB -0.889 29.939 31.823 -1.659 0.000 1.119 174 V HN 0.112 nan 8.190 nan 0.000 0.484 175 F N 6.007 125.908 119.950 -0.081 0.000 2.311 175 F HA 0.653 5.169 4.527 -0.018 0.000 0.371 175 F C 0.010 175.808 175.800 -0.004 0.000 1.083 175 F CA -0.476 57.502 58.000 -0.035 0.000 1.113 175 F CB 0.813 39.849 39.000 0.060 0.000 1.349 175 F HN 0.218 nan 8.300 nan 0.000 0.470 176 L N 3.356 124.619 121.223 0.066 0.000 2.283 176 L HA 0.526 4.857 4.340 -0.016 0.000 0.259 176 L C -1.815 175.084 176.870 0.047 0.000 1.027 176 L CA -2.052 52.821 54.840 0.055 0.000 0.828 176 L CB 1.951 44.005 42.059 -0.008 0.000 1.380 176 L HN 0.131 nan 8.230 nan 0.000 0.425 177 P HA -0.065 nan 4.420 nan 0.000 0.239 177 P C 0.726 178.039 177.300 0.022 0.000 1.184 177 P CA 0.639 63.761 63.100 0.037 0.000 0.760 177 P CB 0.231 31.953 31.700 0.037 0.000 0.884 178 S N -3.284 112.423 115.700 0.012 0.000 2.559 178 S HA 0.147 4.607 4.470 -0.016 0.000 0.226 178 S C 0.712 175.302 174.600 -0.017 0.000 1.000 178 S CA -0.211 57.993 58.200 0.006 0.000 0.948 178 S CB -0.686 62.526 63.200 0.020 0.000 0.870 178 S HN 0.146 nan 8.310 nan 0.000 0.497 179 T N -0.292 114.234 114.554 -0.046 0.000 2.930 179 T HA 0.543 4.883 4.350 -0.016 0.000 0.290 179 T C -0.211 174.460 174.700 -0.048 0.000 1.052 179 T CA -0.280 61.763 62.100 -0.095 0.000 1.017 179 T CB 1.814 70.523 68.868 -0.265 0.000 1.137 179 T HN 0.063 nan 8.240 nan 0.000 0.511 180 D N -0.892 119.473 120.400 -0.059 0.000 2.363 180 D HA 0.206 4.837 4.640 -0.016 0.000 0.214 180 D C 1.502 177.818 176.300 0.027 0.000 1.093 180 D CA 0.292 54.287 54.000 -0.008 0.000 0.837 180 D CB -0.630 40.159 40.800 -0.018 0.000 0.948 180 D HN 1.287 nan 8.370 nan 0.000 0.507 181 G N 0.592 109.369 108.800 -0.039 0.000 2.143 181 G HA2 -0.341 3.609 3.960 -0.016 0.000 0.248 181 G HA3 -0.341 3.609 3.960 -0.016 0.000 0.248 181 G C 0.990 175.802 174.900 -0.147 0.000 0.991 181 G CA 1.003 46.063 45.100 -0.065 0.000 0.689 181 G HN 0.598 nan 8.290 nan 0.000 0.522 182 T N -3.181 111.274 114.554 -0.165 0.000 3.037 182 T HA 0.659 5.000 4.350 -0.016 0.000 0.251 182 T C 1.286 175.866 174.700 -0.199 0.000 1.079 182 T CA 1.426 63.443 62.100 -0.139 0.000 1.067 182 T CB 0.536 69.347 68.868 -0.096 0.000 0.948 182 T HN 1.589 nan 8.240 nan 0.000 0.496 183 A N 1.171 123.814 122.820 -0.295 0.000 2.279 183 A HA 0.648 4.958 4.320 -0.016 0.000 0.303 183 A C 0.055 177.398 177.584 -0.401 0.000 1.108 183 A CA -0.729 51.128 52.037 -0.301 0.000 0.830 183 A CB 0.830 19.657 19.000 -0.287 0.000 1.106 183 A HN 0.309 nan 8.150 nan 0.000 0.493 184 E N 0.673 120.711 120.200 -0.271 0.000 2.202 184 E HA 0.176 4.516 4.350 -0.016 0.000 0.272 184 E C -0.033 176.449 176.600 -0.196 0.000 0.951 184 E CA -0.682 55.583 56.400 -0.227 0.000 0.813 184 E CB 0.791 30.438 29.700 -0.088 0.000 1.151 184 E HN 0.710 nan 8.360 nan 0.000 0.398 185 W N 3.090 124.316 121.300 -0.124 0.000 2.302 185 W HA -0.246 4.408 4.660 -0.011 0.000 0.320 185 W C 1.853 178.362 176.519 -0.016 0.000 1.241 185 W CA 1.361 58.632 57.345 -0.124 0.000 1.264 185 W CB -0.265 29.093 29.460 -0.170 0.000 1.154 185 W HN 0.566 nan 8.180 nan 0.000 0.483 186 N N -0.074 118.825 118.700 0.331 0.000 2.149 186 N HA -0.173 4.558 4.740 -0.016 0.000 0.188 186 N C 1.475 177.158 175.510 0.289 0.000 1.019 186 N CA 1.752 55.000 53.050 0.330 0.000 0.857 186 N CB -0.703 37.922 38.487 0.230 0.000 0.997 186 N HN 0.076 nan 8.380 nan 0.000 0.426 187 I N -0.079 120.621 120.570 0.216 0.000 2.233 187 I HA -0.204 3.957 4.170 -0.016 0.000 0.243 187 I C 2.134 178.350 176.117 0.164 0.000 1.093 187 I CA 0.728 62.148 61.300 0.200 0.000 1.380 187 I CB -1.509 36.578 38.000 0.145 0.000 1.067 187 I HN 0.081 nan 8.210 nan 0.000 0.413 188 Y N 0.561 120.836 120.300 -0.042 0.000 2.207 188 Y HA -0.303 4.236 4.550 -0.018 0.000 0.287 188 Y C 2.632 178.519 175.900 -0.022 0.000 1.156 188 Y CA 1.515 59.527 58.100 -0.147 0.000 1.182 188 Y CB -0.615 37.577 38.460 -0.446 0.000 0.979 188 Y HN 0.190 nan 8.280 nan 0.000 0.521 189 W N 1.355 122.594 121.300 -0.102 0.000 2.321 189 W HA -0.192 4.458 4.660 -0.016 0.000 0.306 189 W C 0.269 176.722 176.519 -0.110 0.000 1.217 189 W CA 2.280 59.572 57.345 -0.088 0.000 1.257 189 W CB 0.018 29.557 29.460 0.132 0.000 1.145 189 W HN 0.130 nan 8.180 nan 0.000 0.509 190 D N -2.697 117.799 120.400 0.159 0.000 2.472 190 D HA 0.162 4.793 4.640 -0.016 0.000 0.248 190 D C -2.108 174.231 176.300 0.065 0.000 1.271 190 D CA -1.660 52.363 54.000 0.038 0.000 0.888 190 D CB 0.912 41.835 40.800 0.205 0.000 1.337 190 D HN -0.185 nan 8.370 nan 0.000 0.526 191 P HA -0.091 nan 4.420 nan 0.000 0.215 191 P C 1.297 178.630 177.300 0.054 0.000 1.157 191 P CA 1.678 64.792 63.100 0.022 0.000 0.868 191 P CB 0.334 32.012 31.700 -0.037 0.000 0.788 192 A N -0.467 122.366 122.820 0.022 0.000 1.873 192 A HA -0.242 4.069 4.320 -0.016 0.000 0.218 192 A C 2.379 180.006 177.584 0.072 0.000 1.193 192 A CA 2.593 54.653 52.037 0.038 0.000 0.629 192 A CB -1.706 17.301 19.000 0.012 0.000 0.826 192 A HN 0.140 nan 8.150 nan 0.000 0.447 193 S N -0.189 115.561 115.700 0.085 0.000 2.370 193 S HA -0.084 4.377 4.470 -0.016 0.000 0.226 193 S C 2.288 176.957 174.600 0.116 0.000 1.033 193 S CA 1.292 59.556 58.200 0.106 0.000 1.011 193 S CB -0.543 62.742 63.200 0.140 0.000 0.852 193 S HN 0.842 nan 8.310 nan 0.000 0.457 194 A N 1.590 124.504 122.820 0.156 0.000 1.902 194 A HA -0.156 4.154 4.320 -0.016 0.000 0.217 194 A C 2.030 179.792 177.584 0.297 0.000 1.181 194 A CA 1.909 54.085 52.037 0.232 0.000 0.623 194 A CB -0.531 18.661 19.000 0.320 0.000 0.818 194 A HN 0.487 nan 8.150 nan 0.000 0.443 195 K N -0.914 119.621 120.400 0.224 0.000 2.057 195 K HA -0.135 4.176 4.320 -0.016 0.000 0.207 195 K C 1.990 178.696 176.600 0.176 0.000 1.049 195 K CA 1.870 58.287 56.287 0.216 0.000 0.931 195 K CB -0.328 32.254 32.500 0.138 0.000 0.714 195 K HN 0.436 nan 8.250 nan 0.000 0.440 196 T N 0.435 115.057 114.554 0.113 0.000 2.746 196 T HA -0.105 4.235 4.350 -0.016 0.000 0.267 196 T C 1.802 176.531 174.700 0.049 0.000 1.039 196 T CA 1.444 63.586 62.100 0.070 0.000 1.142 196 T CB -0.071 68.829 68.868 0.052 0.000 0.866 196 T HN 0.009 nan 8.240 nan 0.000 0.444 197 V N 0.414 120.339 119.914 0.019 0.000 2.323 197 V HA -0.043 4.068 4.120 -0.016 0.000 0.244 197 V C 2.021 178.048 176.094 -0.112 0.000 1.041 197 V CA 1.509 63.758 62.300 -0.085 0.000 1.025 197 V CB -0.742 30.948 31.823 -0.222 0.000 0.656 197 V HN 0.438 nan 8.190 nan 0.000 0.451 198 F N 1.176 121.178 119.950 0.086 0.000 2.365 198 F HA 0.044 4.563 4.527 -0.013 0.000 0.300 198 F C 2.173 178.004 175.800 0.051 0.000 1.090 198 F CA 1.166 59.224 58.000 0.097 0.000 1.408 198 F CB -0.347 38.733 39.000 0.133 0.000 1.060 198 F HN 0.267 nan 8.300 nan 0.000 0.534 199 G N -1.612 107.280 108.800 0.153 0.000 3.284 199 G HA2 0.015 3.965 3.960 -0.016 0.000 0.236 199 G HA3 0.015 3.965 3.960 -0.016 0.000 0.236 199 G C -0.389 174.410 174.900 -0.169 0.000 1.158 199 G CA -0.127 44.886 45.100 -0.145 0.000 0.774 199 G HN 0.274 nan 8.290 nan 0.000 0.545 200 C N 3.322 122.582 119.300 -0.065 0.000 2.373 200 C HA 0.532 4.983 4.460 -0.016 0.000 0.354 200 C C -1.642 173.318 174.990 -0.050 0.000 1.249 200 C CA -2.464 56.527 59.018 -0.044 0.000 1.784 200 C CB 0.627 28.370 27.740 0.005 0.000 2.408 200 C HN 0.297 nan 8.230 nan 0.000 0.542 201 P HA 0.281 nan 4.420 nan 0.000 0.275 201 P C 0.599 177.896 177.300 -0.005 0.000 1.228 201 P CA 1.141 64.216 63.100 -0.040 0.000 0.786 201 P CB 0.818 32.492 31.700 -0.044 0.000 0.927 202 G N 0.766 109.570 108.800 0.007 0.000 2.148 202 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.254 202 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.254 202 G C -0.449 174.459 174.900 0.013 0.000 0.981 202 G CA 0.188 45.296 45.100 0.013 0.000 0.670 202 G HN 0.624 nan 8.290 nan 0.000 0.528 203 L N 0.271 121.508 121.223 0.024 0.000 2.349 203 L HA 0.738 5.068 4.340 -0.016 0.000 0.278 203 L C 0.376 177.278 176.870 0.054 0.000 0.996 203 L CA -1.227 53.626 54.840 0.021 0.000 0.825 203 L CB 1.435 43.510 42.059 0.025 0.000 1.243 203 L HN 0.232 nan 8.230 nan 0.000 0.412 204 R N 4.694 125.223 120.500 0.048 0.000 2.267 204 R HA 0.503 4.833 4.340 -0.016 0.000 0.319 204 R C -0.868 175.497 176.300 0.109 0.000 1.067 204 R CA -0.312 55.845 56.100 0.094 0.000 0.936 204 R CB 0.428 30.740 30.300 0.021 0.000 1.006 204 R HN 0.665 nan 8.270 nan 0.000 0.452 205 R N 4.693 125.311 120.500 0.196 0.000 2.437 205 R HA 0.417 4.747 4.340 -0.016 0.000 0.310 205 R C -0.712 175.737 176.300 0.247 0.000 0.955 205 R CA -0.863 55.340 56.100 0.172 0.000 0.851 205 R CB 1.599 31.979 30.300 0.135 0.000 1.161 205 R HN 0.418 nan 8.270 nan 0.000 0.446 206 I N 3.587 124.267 120.570 0.182 0.000 2.359 206 I HA 0.346 4.507 4.170 -0.016 0.000 0.294 206 I C 0.001 176.207 176.117 0.149 0.000 0.987 206 I CA -0.602 60.780 61.300 0.136 0.000 1.225 206 I CB 1.486 39.523 38.000 0.061 0.000 1.366 206 I HN 0.668 nan 8.210 nan 0.000 0.466 207 M N 6.676 126.320 119.600 0.073 0.000 2.134 207 M HA 0.430 4.901 4.480 -0.016 0.000 0.310 207 M C -1.810 174.461 176.300 -0.049 0.000 0.966 207 M CA -0.480 54.896 55.300 0.128 0.000 0.922 207 M CB 1.121 33.839 32.600 0.197 0.000 1.537 207 M HN 0.304 nan 8.290 nan 0.000 0.424 208 F N 3.727 123.688 119.950 0.018 0.000 2.329 208 F HA 0.303 4.821 4.527 -0.015 0.000 0.362 208 F C 0.809 176.631 175.800 0.037 0.000 1.113 208 F CA -0.212 57.787 58.000 -0.001 0.000 1.212 208 F CB 0.686 39.682 39.000 -0.008 0.000 1.509 208 F HN 0.568 nan 8.300 nan 0.000 0.546 209 S N 1.941 117.688 115.700 0.077 0.000 2.671 209 S HA 0.404 4.865 4.470 -0.016 0.000 0.272 209 S C 1.270 175.904 174.600 0.055 0.000 1.174 209 S CA -0.844 57.390 58.200 0.056 0.000 1.004 209 S CB 0.788 63.975 63.200 -0.021 0.000 1.077 209 S HN 0.542 nan 8.310 nan 0.000 0.553 210 L N 0.354 121.591 121.223 0.025 0.000 2.353 210 L HA -0.125 4.205 4.340 -0.016 0.000 0.220 210 L C 1.686 178.533 176.870 -0.038 0.000 1.133 210 L CA 1.221 56.063 54.840 0.003 0.000 0.798 210 L CB -1.169 40.877 42.059 -0.022 0.000 0.922 210 L HN 0.666 nan 8.230 nan 0.000 0.445 211 D N -0.135 120.241 120.400 -0.040 0.000 2.149 211 D HA -0.185 4.446 4.640 -0.016 0.000 0.198 211 D C 2.319 178.592 176.300 -0.045 0.000 0.990 211 D CA 1.734 55.704 54.000 -0.051 0.000 0.839 211 D CB 0.015 40.775 40.800 -0.067 0.000 0.948 211 D HN 0.399 nan 8.370 nan 0.000 0.460 212 S N -0.675 115.004 115.700 -0.035 0.000 2.412 212 S HA -0.101 4.360 4.470 -0.016 0.000 0.223 212 S C 2.120 176.739 174.600 0.032 0.000 1.048 212 S CA 1.102 59.298 58.200 -0.006 0.000 0.954 212 S CB -0.935 62.246 63.200 -0.031 0.000 0.840 212 S HN 0.324 nan 8.310 nan 0.000 0.503 213 T N 0.815 115.402 114.554 0.056 0.000 2.929 213 T HA -0.020 4.320 4.350 -0.016 0.000 0.271 213 T C 1.521 176.121 174.700 -0.166 0.000 1.085 213 T CA 1.295 63.397 62.100 0.003 0.000 1.125 213 T CB -0.761 68.189 68.868 0.137 0.000 0.874 213 T HN 0.291 nan 8.240 nan 0.000 0.494 214 N N 1.878 120.443 118.700 -0.224 0.000 2.453 214 N HA -0.041 4.690 4.740 -0.016 0.000 0.183 214 N C 1.906 177.417 175.510 0.002 0.000 1.041 214 N CA 1.599 54.454 53.050 -0.324 0.000 0.900 214 N CB -0.494 37.872 38.487 -0.201 0.000 0.961 214 N HN 0.823 nan 8.380 nan 0.000 0.443 215 T N -2.696 111.864 114.554 0.011 0.000 3.169 215 T HA 0.182 4.522 4.350 -0.016 0.000 0.250 215 T C 0.455 175.191 174.700 0.059 0.000 1.111 215 T CA -0.054 62.074 62.100 0.047 0.000 1.010 215 T CB -0.138 68.749 68.868 0.033 0.000 0.984 215 T HN -0.178 nan 8.240 nan 0.000 0.537 216 V N 3.518 123.473 119.914 0.068 0.000 2.462 216 V HA 0.375 4.485 4.120 -0.016 0.000 0.257 216 V C -2.465 173.633 176.094 0.007 0.000 0.944 216 V CA -1.922 60.403 62.300 0.042 0.000 0.903 216 V CB 0.880 32.709 31.823 0.010 0.000 1.128 216 V HN 0.324 nan 8.190 nan 0.000 0.486 217 P HA 0.231 nan 4.420 nan 0.000 0.274 217 P C -0.213 176.866 177.300 -0.368 0.000 1.237 217 P CA -0.065 62.868 63.100 -0.279 0.000 0.793 217 P CB 1.831 33.370 31.700 -0.267 0.000 0.977 218 V N 1.205 120.800 119.914 -0.531 0.000 2.387 218 V HA 0.385 4.496 4.120 -0.016 0.000 0.260 218 V C 1.258 177.172 176.094 -0.300 0.000 1.054 218 V CA 0.073 62.032 62.300 -0.570 0.000 0.967 218 V CB -0.810 30.595 31.823 -0.698 0.000 1.036 218 V HN 0.764 nan 8.190 nan 0.000 0.481 219 R N 2.650 123.058 120.500 -0.152 0.000 2.387 219 R HA 0.543 4.873 4.340 -0.016 0.000 0.314 219 R C 1.125 177.460 176.300 0.058 0.000 0.958 219 R CA 0.120 56.195 56.100 -0.041 0.000 0.846 219 R CB 0.813 31.101 30.300 -0.020 0.000 1.147 219 R HN 0.712 nan 8.270 nan 0.000 0.447 220 S N 3.260 118.976 115.700 0.028 0.000 2.390 220 S HA -0.172 4.289 4.470 -0.016 0.000 0.234 220 S C -0.708 173.939 174.600 0.078 0.000 1.063 220 S CA 2.319 60.550 58.200 0.052 0.000 1.108 220 S CB -0.495 62.719 63.200 0.024 0.000 0.975 220 S HN 0.787 nan 8.310 nan 0.000 0.442 221 P HA -0.123 nan 4.420 nan 0.000 0.215 221 P C 1.295 178.656 177.300 0.101 0.000 1.157 221 P CA 1.031 64.173 63.100 0.070 0.000 0.868 221 P CB -0.086 31.651 31.700 0.061 0.000 0.788 222 Y N 0.350 120.666 120.300 0.027 0.000 2.200 222 Y HA -0.171 4.370 4.550 -0.015 0.000 0.290 222 Y C 2.038 178.006 175.900 0.113 0.000 1.137 222 Y CA 1.234 59.355 58.100 0.035 0.000 1.163 222 Y CB -1.050 37.445 38.460 0.059 0.000 0.988 222 Y HN -0.303 nan 8.280 nan 0.000 0.518 223 V N 0.854 120.875 119.914 0.179 0.000 2.490 223 V HA -0.340 3.770 4.120 -0.016 0.000 0.250 223 V C 2.149 178.351 176.094 0.180 0.000 1.061 223 V CA 2.312 64.776 62.300 0.273 0.000 1.064 223 V CB -0.694 31.303 31.823 0.291 0.000 0.670 223 V HN 0.488 nan 8.190 nan 0.000 0.461 224 Q N -0.631 119.208 119.800 0.066 0.000 2.291 224 Q HA -0.111 4.219 4.340 -0.016 0.000 0.205 224 Q C 2.379 178.355 176.000 -0.041 0.000 0.970 224 Q CA 0.794 56.617 55.803 0.033 0.000 0.876 224 Q CB -0.159 28.592 28.738 0.021 0.000 0.935 224 Q HN 0.592 nan 8.270 nan 0.000 0.455 225 R N -0.275 120.118 120.500 -0.177 0.000 2.200 225 R HA -0.120 4.211 4.340 -0.016 0.000 0.234 225 R C 1.513 177.593 176.300 -0.367 0.000 1.127 225 R CA 0.925 56.844 56.100 -0.302 0.000 0.989 225 R CB -0.186 29.841 30.300 -0.455 0.000 0.869 225 R HN 0.271 nan 8.270 nan 0.000 0.459 226 F N -0.133 119.710 119.950 -0.178 0.000 2.451 226 F HA -0.015 4.503 4.527 -0.016 0.000 0.299 226 F C 2.432 178.193 175.800 -0.065 0.000 1.101 226 F CA 0.972 58.894 58.000 -0.130 0.000 1.436 226 F CB -0.304 38.616 39.000 -0.133 0.000 1.074 226 F HN 0.116 nan 8.300 nan 0.000 0.553 227 G N -0.221 108.617 108.800 0.064 0.000 2.471 227 G HA2 -0.175 3.775 3.960 -0.016 0.000 0.219 227 G HA3 -0.175 3.775 3.960 -0.016 0.000 0.219 227 G C 1.352 176.260 174.900 0.014 0.000 1.125 227 G CA 0.344 45.468 45.100 0.040 0.000 0.775 227 G HN 0.384 nan 8.290 nan 0.000 0.548 228 E N -0.050 120.140 120.200 -0.017 0.000 2.482 228 E HA 0.006 4.346 4.350 -0.016 0.000 0.196 228 E C 1.135 177.749 176.600 0.023 0.000 1.047 228 E CA 0.351 56.741 56.400 -0.016 0.000 0.869 228 E CB 0.123 29.793 29.700 -0.051 0.000 0.836 228 E HN 0.520 nan 8.360 nan 0.000 0.520 229 Q N -0.005 119.832 119.800 0.060 0.000 2.129 229 Q HA 0.059 4.390 4.340 -0.016 0.000 0.274 229 Q C 0.876 176.971 176.000 0.159 0.000 0.854 229 Q CA 0.037 55.944 55.803 0.174 0.000 1.123 229 Q CB 0.846 29.717 28.738 0.221 0.000 1.226 229 Q HN 0.192 nan 8.270 nan 0.000 0.454 230 T N -1.699 112.891 114.554 0.059 0.000 3.025 230 T HA -0.151 4.190 4.350 -0.016 0.000 0.270 230 T C 1.393 176.066 174.700 -0.045 0.000 1.126 230 T CA 1.347 63.460 62.100 0.022 0.000 1.105 230 T CB -0.224 68.643 68.868 -0.002 0.000 0.884 230 T HN 0.340 nan 8.240 nan 0.000 0.522 231 N N 0.636 119.254 118.700 -0.138 0.000 2.494 231 N HA 0.003 4.734 4.740 -0.016 0.000 0.182 231 N C -0.269 174.956 175.510 -0.476 0.000 1.076 231 N CA 0.152 53.000 53.050 -0.337 0.000 0.908 231 N CB -0.424 37.773 38.487 -0.483 0.000 0.967 231 N HN 0.471 nan 8.380 nan 0.000 0.449 232 F N 0.877 120.817 119.950 -0.017 0.000 2.411 232 F HA 0.380 4.897 4.527 -0.016 0.000 0.352 232 F C 1.659 177.444 175.800 -0.025 0.000 1.123 232 F CA -1.001 56.987 58.000 -0.020 0.000 1.044 232 F CB 1.607 40.598 39.000 -0.015 0.000 1.135 232 F HN -0.288 nan 8.300 nan 0.000 0.461 233 L N 2.800 124.093 121.223 0.117 0.000 2.043 233 L HA -0.273 4.057 4.340 -0.016 0.000 0.212 233 L C 2.155 179.041 176.870 0.027 0.000 1.075 233 L CA 1.477 56.341 54.840 0.040 0.000 0.752 233 L CB -0.505 41.562 42.059 0.014 0.000 0.891 233 L HN 0.694 nan 8.230 nan 0.000 0.432 234 L N -1.082 120.171 121.223 0.051 0.000 2.191 234 L HA -0.165 4.166 4.340 -0.016 0.000 0.212 234 L C 2.555 179.407 176.870 -0.030 0.000 1.103 234 L CA 0.840 55.672 54.840 -0.013 0.000 0.769 234 L CB -0.405 41.641 42.059 -0.022 0.000 0.908 234 L HN 0.216 nan 8.230 nan 0.000 0.438 235 S N -0.265 115.483 115.700 0.080 0.000 2.436 235 S HA 0.032 4.492 4.470 -0.016 0.000 0.228 235 S C 1.931 176.538 174.600 0.010 0.000 1.014 235 S CA 0.650 58.941 58.200 0.151 0.000 0.950 235 S CB 0.022 63.407 63.200 0.308 0.000 0.784 235 S HN 0.296 nan 8.310 nan 0.000 0.504 236 I N 1.010 121.580 120.570 0.001 0.000 2.286 236 I HA -0.137 4.023 4.170 -0.016 0.000 0.245 236 I C 2.277 178.326 176.117 -0.114 0.000 1.104 236 I CA 0.767 62.044 61.300 -0.039 0.000 1.397 236 I CB -0.256 37.728 38.000 -0.026 0.000 1.072 236 I HN 0.261 nan 8.210 nan 0.000 0.417 237 L N 0.597 121.741 121.223 -0.133 0.000 2.005 237 L HA -0.123 4.207 4.340 -0.016 0.000 0.207 237 L C 2.348 179.054 176.870 -0.274 0.000 1.072 237 L CA 1.874 56.609 54.840 -0.174 0.000 0.744 237 L CB -0.543 41.422 42.059 -0.156 0.000 0.895 237 L HN -0.052 nan 8.230 nan 0.000 0.433 238 V N 0.203 119.873 119.914 -0.407 0.000 2.358 238 V HA -0.142 3.969 4.120 -0.016 0.000 0.246 238 V C 2.605 178.183 176.094 -0.860 0.000 1.047 238 V CA 1.663 63.550 62.300 -0.688 0.000 1.035 238 V CB -1.490 29.813 31.823 -0.866 0.000 0.658 238 V HN 0.635 nan 8.190 nan 0.000 0.452 239 G N -0.475 107.792 108.800 -0.889 0.000 2.422 239 G HA2 -0.218 3.732 3.960 -0.016 0.000 0.218 239 G HA3 -0.218 3.732 3.960 -0.016 0.000 0.218 239 G C 1.683 176.465 174.900 -0.197 0.000 1.146 239 G CA 1.477 46.237 45.100 -0.567 0.000 0.769 239 G HN 0.469 nan 8.290 nan 0.000 0.547 240 T N 1.250 115.702 114.554 -0.170 0.000 2.821 240 T HA -0.036 4.304 4.350 -0.016 0.000 0.267 240 T C 2.511 177.184 174.700 -0.045 0.000 1.046 240 T CA 1.126 63.178 62.100 -0.080 0.000 1.139 240 T CB -0.163 68.658 68.868 -0.078 0.000 0.871 240 T HN 0.192 nan 8.240 nan 0.000 0.454 241 M N -0.702 118.851 119.600 -0.078 0.000 2.132 241 M HA -0.030 4.440 4.480 -0.016 0.000 0.263 241 M C 1.979 178.385 176.300 0.178 0.000 1.065 241 M CA 1.409 56.719 55.300 0.016 0.000 1.122 241 M CB -0.285 32.297 32.600 -0.030 0.000 1.365 241 M HN 0.304 nan 8.290 nan 0.000 0.411 242 W N 0.423 121.671 121.300 -0.087 0.000 2.595 242 W HA 0.089 4.740 4.660 -0.016 0.000 0.257 242 W C 2.530 179.016 176.519 -0.054 0.000 1.267 242 W CA 0.927 58.245 57.345 -0.045 0.000 1.300 242 W CB -0.912 28.532 29.460 -0.027 0.000 1.120 242 W HN 0.229 nan 8.180 nan 0.000 0.618 243 A N -0.419 122.487 122.820 0.144 0.000 2.015 243 A HA -0.139 4.171 4.320 -0.016 0.000 0.219 243 A C 1.887 179.467 177.584 -0.007 0.000 1.163 243 A CA 1.323 53.393 52.037 0.055 0.000 0.646 243 A CB -0.552 18.467 19.000 0.032 0.000 0.806 243 A HN 0.203 nan 8.150 nan 0.000 0.448 244 M N -1.509 118.089 119.600 -0.003 0.000 2.618 244 M HA 0.019 4.490 4.480 -0.016 0.000 0.240 244 M C 1.502 177.679 176.300 -0.204 0.000 1.123 244 M CA 0.166 55.426 55.300 -0.066 0.000 1.060 244 M CB -0.124 32.470 32.600 -0.010 0.000 1.535 244 M HN 0.508 nan 8.290 nan 0.000 0.507 245 C N -0.696 118.473 119.300 -0.219 0.000 2.469 245 C HA 0.073 4.523 4.460 -0.016 0.000 0.309 245 C C 1.672 176.327 174.990 -0.558 0.000 1.385 245 C CA 0.305 58.983 59.018 -0.568 0.000 1.890 245 C CB -0.341 27.328 27.740 -0.118 0.000 2.245 245 C HN 0.524 nan 8.230 nan 0.000 0.530 246 T N -0.023 114.374 114.554 -0.261 0.000 2.933 246 T HA 0.108 4.449 4.350 -0.016 0.000 0.306 246 T C -0.532 174.112 174.700 -0.093 0.000 1.045 246 T CA 0.648 62.651 62.100 -0.162 0.000 1.143 246 T CB 0.268 69.088 68.868 -0.080 0.000 1.003 246 T HN 0.748 nan 8.240 nan 0.000 0.540 257 Y N 0.602 120.645 120.300 -0.429 0.000 2.386 257 Y HA 0.732 5.273 4.550 -0.015 0.000 0.334 257 Y C -0.865 174.358 175.900 -1.128 0.000 1.002 257 Y CA -1.408 56.380 58.100 -0.519 0.000 1.068 257 Y CB 1.528 39.800 38.460 -0.314 0.000 1.203 257 Y HN 0.117 nan 8.280 nan 0.000 0.443 258 Y N 0.242 119.593 120.300 -1.581 0.000 2.621 258 Y HA 0.642 5.183 4.550 -0.015 0.000 0.334 258 Y C 0.436 175.607 175.900 -1.215 0.000 1.074 258 Y CA -1.465 55.789 58.100 -1.410 0.000 1.149 258 Y CB 1.503 39.058 38.460 -1.508 0.000 1.302 258 Y HN 0.614 nan 8.280 nan 0.000 0.501 259 A N 1.486 124.041 122.820 -0.442 0.000 2.840 259 A HA 0.099 4.409 4.320 -0.016 0.000 0.269 259 A C 0.861 178.500 177.584 0.091 0.000 1.439 259 A CA -0.579 51.473 52.037 0.026 0.000 1.083 259 A CB -1.147 18.054 19.000 0.336 0.000 1.019 259 A HN 0.887 nan 8.150 nan 0.000 0.607 260 W N 0.492 121.869 121.300 0.128 0.000 2.278 260 W HA -0.259 4.391 4.660 -0.016 0.000 0.336 260 W C 1.073 177.595 176.519 0.006 0.000 1.322 260 W CA 1.924 59.301 57.345 0.053 0.000 1.217 260 W CB -1.134 28.356 29.460 0.050 0.000 1.140 260 W HN 0.495 nan 8.180 nan 0.000 0.465 261 D N -0.219 120.378 120.400 0.328 0.000 2.178 261 D HA -0.055 4.576 4.640 -0.016 0.000 0.202 261 D C 2.237 178.581 176.300 0.072 0.000 0.974 261 D CA 1.731 55.815 54.000 0.140 0.000 0.841 261 D CB -0.839 40.020 40.800 0.099 0.000 0.953 261 D HN 0.074 nan 8.370 nan 0.000 0.478 262 A N 1.353 124.270 122.820 0.163 0.000 1.877 262 A HA -0.122 4.188 4.320 -0.016 0.000 0.216 262 A C 2.180 179.784 177.584 0.034 0.000 1.186 262 A CA 0.759 52.917 52.037 0.203 0.000 0.620 262 A CB -0.775 18.525 19.000 0.499 0.000 0.822 262 A HN 0.240 nan 8.150 nan 0.000 0.443 263 L N -0.141 120.899 121.223 -0.305 0.000 2.046 263 L HA -0.163 4.168 4.340 -0.016 0.000 0.208 263 L C 2.484 179.015 176.870 -0.564 0.000 1.077 263 L CA 2.579 56.996 54.840 -0.705 0.000 0.747 263 L CB -1.162 40.506 42.059 -0.652 0.000 0.896 263 L HN 0.431 nan 8.230 nan 0.000 0.432 264 T N 0.351 114.568 114.554 -0.561 0.000 2.684 264 T HA -0.174 4.167 4.350 -0.016 0.000 0.267 264 T C 1.890 176.376 174.700 -0.356 0.000 1.036 264 T CA 1.521 63.168 62.100 -0.755 0.000 1.148 264 T CB -0.328 68.346 68.868 -0.324 0.000 0.863 264 T HN 0.541 nan 8.240 nan 0.000 0.436 265 A N 1.223 123.952 122.820 -0.151 0.000 1.969 265 A HA 0.254 4.565 4.320 -0.016 0.000 0.218 265 A C 2.612 180.194 177.584 -0.004 0.000 1.169 265 A CA 1.609 53.618 52.037 -0.047 0.000 0.635 265 A CB -0.942 18.048 19.000 -0.016 0.000 0.810 265 A HN 0.504 nan 8.150 nan 0.000 0.445 266 A N -1.382 121.448 122.820 0.017 0.000 1.933 266 A HA -0.137 4.173 4.320 -0.016 0.000 0.218 266 A C 2.090 179.745 177.584 0.118 0.000 1.175 266 A CA 1.616 53.726 52.037 0.121 0.000 0.628 266 A CB -0.763 18.413 19.000 0.293 0.000 0.814 266 A HN 0.721 nan 8.150 nan 0.000 0.444 267 Y N 0.559 120.817 120.300 -0.069 0.000 2.181 267 Y HA -0.163 4.378 4.550 -0.015 0.000 0.288 267 Y C 2.279 178.218 175.900 0.065 0.000 1.146 267 Y CA 1.853 59.983 58.100 0.050 0.000 1.164 267 Y CB -0.203 38.291 38.460 0.057 0.000 0.982 267 Y HN 0.072 nan 8.280 nan 0.000 0.515 268 V N -1.021 118.951 119.914 0.097 0.000 2.490 268 V HA -0.294 3.816 4.120 -0.016 0.000 0.250 268 V C 2.238 178.306 176.094 -0.043 0.000 1.061 268 V CA 1.671 63.987 62.300 0.027 0.000 1.064 268 V CB -0.737 31.112 31.823 0.043 0.000 0.670 268 V HN 0.341 nan 8.190 nan 0.000 0.461 269 V N -0.916 118.986 119.914 -0.019 0.000 2.379 269 V HA -0.015 4.096 4.120 -0.016 0.000 0.245 269 V C 0.713 176.798 176.094 -0.015 0.000 1.044 269 V CA 1.550 63.841 62.300 -0.014 0.000 1.036 269 V CB -0.125 31.701 31.823 0.005 0.000 0.664 269 V HN 0.595 nan 8.190 nan 0.000 0.453 270 D N -1.651 118.744 120.400 -0.009 0.000 2.764 270 D HA 0.199 4.830 4.640 -0.016 0.000 0.227 270 D C 0.453 176.699 176.300 -0.090 0.000 1.347 270 D CA -0.310 53.705 54.000 0.025 0.000 0.953 270 D CB 1.759 42.711 40.800 0.253 0.000 1.476 270 D HN 0.120 nan 8.370 nan 0.000 0.585 271 Q N 1.743 121.374 119.800 -0.282 0.000 2.364 271 Q HA -0.135 4.196 4.340 -0.016 0.000 0.209 271 Q C 1.571 177.512 176.000 -0.099 0.000 0.977 271 Q CA 0.837 56.355 55.803 -0.474 0.000 0.885 271 Q CB 0.334 28.854 28.738 -0.364 0.000 0.941 271 Q HN 0.367 nan 8.270 nan 0.000 0.464 272 K N 0.697 121.053 120.400 -0.074 0.000 2.281 272 K HA -0.144 4.167 4.320 -0.016 0.000 0.203 272 K C 1.710 178.269 176.600 -0.069 0.000 1.046 272 K CA 0.609 56.784 56.287 -0.186 0.000 0.938 272 K CB 0.057 32.229 32.500 -0.546 0.000 0.737 272 K HN 0.044 nan 8.250 nan 0.000 0.458 273 V N 0.648 120.701 119.914 0.232 0.000 2.317 273 V HA -0.212 3.898 4.120 -0.016 0.000 0.251 273 V C 0.947 177.266 176.094 0.375 0.000 1.065 273 V CA 1.726 64.293 62.300 0.445 0.000 1.049 273 V CB -0.458 31.679 31.823 0.524 0.000 0.651 273 V HN 0.560 nan 8.190 nan 0.000 0.450 274 A N -1.565 121.501 122.820 0.411 0.000 2.597 274 A HA 0.522 4.832 4.320 -0.016 0.000 0.292 274 A C -0.845 176.885 177.584 0.243 0.000 1.057 274 A CA -0.689 51.511 52.037 0.272 0.000 0.674 274 A CB 0.755 19.881 19.000 0.211 0.000 1.278 274 A HN 0.303 nan 8.150 nan 0.000 0.416 275 N N -0.670 118.094 118.700 0.106 0.000 2.508 275 N HA 0.601 5.332 4.740 -0.016 0.000 0.285 275 N C -0.532 174.995 175.510 0.029 0.000 1.144 275 N CA -0.450 52.653 53.050 0.089 0.000 0.978 275 N CB 1.924 40.441 38.487 0.051 0.000 1.180 275 N HN 0.789 nan 8.380 nan 0.000 0.484 276 V N -1.337 118.615 119.914 0.064 0.000 2.656 276 V HA 0.561 4.671 4.120 -0.016 0.000 0.307 276 V C -1.341 174.842 176.094 0.148 0.000 1.051 276 V CA -0.911 61.417 62.300 0.046 0.000 0.893 276 V CB 1.936 33.798 31.823 0.065 0.000 0.999 276 V HN 0.490 nan 8.190 nan 0.000 0.426 277 D N 5.105 125.538 120.400 0.055 0.000 2.362 277 D HA 0.489 5.119 4.640 -0.016 0.000 0.247 277 D C -2.848 173.365 176.300 -0.144 0.000 1.050 277 D CA -1.541 52.465 54.000 0.009 0.000 0.839 277 D CB 2.285 43.065 40.800 -0.034 0.000 1.283 277 D HN 0.510 nan 8.370 nan 0.000 0.477 278 P HA 0.095 nan 4.420 nan 0.000 0.271 278 P C -0.624 176.495 177.300 -0.301 0.000 1.226 278 P CA -0.169 62.591 63.100 -0.567 0.000 0.765 278 P CB 0.830 32.209 31.700 -0.535 0.000 0.835 279 V N 5.783 125.532 119.914 -0.275 0.000 2.777 279 V HA 0.290 4.401 4.120 -0.016 0.000 0.306 279 V C -2.571 173.462 176.094 -0.102 0.000 1.112 279 V CA -2.041 60.163 62.300 -0.159 0.000 0.917 279 V CB 2.561 34.299 31.823 -0.142 0.000 1.018 279 V HN 0.355 nan 8.190 nan 0.000 0.426 280 P HA 0.336 nan 4.420 nan 0.000 0.280 280 P C -0.825 176.442 177.300 -0.055 0.000 1.300 280 P CA -0.024 63.106 63.100 0.050 0.000 0.785 280 P CB 0.176 31.874 31.700 -0.003 0.000 0.874 281 I N 3.694 124.307 120.570 0.072 0.000 2.339 281 I HA 0.361 4.522 4.170 -0.016 0.000 0.290 281 I C 0.476 176.589 176.117 -0.007 0.000 0.994 281 I CA -0.156 61.088 61.300 -0.095 0.000 1.191 281 I CB 1.364 39.185 38.000 -0.299 0.000 1.343 281 I HN 0.249 nan 8.210 nan 0.000 0.458 282 D N 5.107 125.393 120.400 -0.191 0.000 2.414 282 D HA 0.639 5.269 4.640 -0.016 0.000 0.241 282 D C -1.145 175.105 176.300 -0.083 0.000 1.008 282 D CA -0.371 53.573 54.000 -0.095 0.000 1.001 282 D CB 2.882 43.528 40.800 -0.257 0.000 1.277 282 D HN 0.120 nan 8.370 nan 0.000 0.538 283 V N 1.372 121.289 119.914 0.005 0.000 2.588 283 V HA 0.278 4.388 4.120 -0.016 0.000 0.304 283 V C -0.112 175.981 176.094 -0.001 0.000 1.042 283 V CA -0.957 61.344 62.300 0.000 0.000 0.877 283 V CB 1.985 33.862 31.823 0.090 0.000 0.996 283 V HN 0.381 nan 8.190 nan 0.000 0.425 284 V N 5.558 125.458 119.914 -0.023 0.000 2.439 284 V HA 0.085 4.195 4.120 -0.016 0.000 0.271 284 V C 1.049 177.136 176.094 -0.011 0.000 1.040 284 V CA 0.466 62.753 62.300 -0.022 0.000 1.002 284 V CB 1.184 32.987 31.823 -0.034 0.000 1.000 284 V HN 0.857 nan 8.190 nan 0.000 0.477 285 V N 0.441 120.349 119.914 -0.009 0.000 3.660 285 V HA 0.272 4.382 4.120 -0.016 0.000 0.276 285 V C 0.589 176.667 176.094 -0.028 0.000 1.317 285 V CA -0.008 62.283 62.300 -0.016 0.000 1.097 285 V CB -0.106 31.715 31.823 -0.003 0.000 0.863 285 V HN 0.700 nan 8.190 nan 0.000 0.438 286 D N 1.975 122.361 120.400 -0.024 0.000 2.362 286 D HA 0.205 4.835 4.640 -0.016 0.000 0.242 286 D C 0.158 176.441 176.300 -0.028 0.000 1.132 286 D CA -0.159 53.826 54.000 -0.025 0.000 0.907 286 D CB 0.908 41.696 40.800 -0.021 0.000 1.195 286 D HN 0.137 nan 8.370 nan 0.000 0.429 287 K N 2.366 122.749 120.400 -0.029 0.000 2.715 287 K HA 0.070 4.381 4.320 -0.016 0.000 0.248 287 K C 0.234 176.824 176.600 -0.015 0.000 1.276 287 K CA -0.065 56.206 56.287 -0.026 0.000 1.209 287 K CB -0.096 32.386 32.500 -0.030 0.000 1.509 287 K HN 0.300 nan 8.250 nan 0.000 0.261 288 Q N -0.631 119.161 119.800 -0.012 0.000 2.333 288 Q HA 0.319 4.649 4.340 -0.016 0.000 0.266 288 Q C -1.676 174.318 176.000 -0.009 0.000 1.053 288 Q CA -2.203 53.593 55.803 -0.012 0.000 0.890 288 Q CB 0.337 29.065 28.738 -0.017 0.000 1.337 288 Q HN -0.091 nan 8.270 nan 0.000 0.474 289 P HA -0.149 nan 4.420 nan 0.000 0.217 289 P C 0.509 177.782 177.300 -0.046 0.000 1.148 289 P CA 1.420 64.505 63.100 -0.026 0.000 0.828 289 P CB 0.222 31.908 31.700 -0.023 0.000 0.783 290 N N -0.751 117.924 118.700 -0.042 0.000 2.327 290 N HA -0.026 4.705 4.740 -0.016 0.000 0.231 290 N C 0.017 175.504 175.510 -0.038 0.000 1.130 290 N CA -0.072 52.943 53.050 -0.059 0.000 0.845 290 N CB -0.752 37.701 38.487 -0.057 0.000 1.073 290 N HN 0.176 nan 8.380 nan 0.000 0.496 291 E N 0.391 120.592 120.200 0.002 0.000 2.480 291 E HA 0.216 4.556 4.350 -0.016 0.000 0.258 291 E C 0.653 177.305 176.600 0.086 0.000 0.984 291 E CA 0.951 57.372 56.400 0.034 0.000 0.930 291 E CB -0.095 29.638 29.700 0.055 0.000 0.936 291 E HN 0.508 nan 8.360 nan 0.000 0.466 292 G N 2.522 111.342 108.800 0.033 0.000 2.176 292 G HA2 -0.290 3.661 3.960 -0.016 0.000 0.253 292 G HA3 -0.290 3.661 3.960 -0.016 0.000 0.253 292 G C 0.229 175.121 174.900 -0.014 0.000 0.979 292 G CA 0.017 45.143 45.100 0.043 0.000 0.641 292 G HN 0.852 nan 8.290 nan 0.000 0.530 293 A N 0.584 123.375 122.820 -0.049 0.000 2.425 293 A HA 0.672 4.983 4.320 -0.016 0.000 0.249 293 A C 0.892 178.414 177.584 -0.103 0.000 1.084 293 A CA 1.108 53.092 52.037 -0.089 0.000 0.781 293 A CB 0.260 19.204 19.000 -0.092 0.000 1.019 293 A HN 1.665 nan 8.150 nan 0.000 0.490 294 T N 0.216 114.684 114.554 -0.142 0.000 2.753 294 T HA 0.548 4.888 4.350 -0.016 0.000 0.297 294 T C -0.128 174.456 174.700 -0.193 0.000 0.981 294 T CA -0.210 61.761 62.100 -0.214 0.000 0.956 294 T CB 0.050 68.732 68.868 -0.311 0.000 0.936 294 T HN 1.467 nan 8.240 nan 0.000 0.463 295 V N 1.199 121.003 119.914 -0.184 0.000 2.919 295 V HA 0.709 4.819 4.120 -0.016 0.000 0.316 295 V C 0.028 176.008 176.094 -0.190 0.000 1.077 295 V CA -1.733 60.469 62.300 -0.164 0.000 0.977 295 V CB 1.428 33.171 31.823 -0.134 0.000 1.039 295 V HN 0.846 nan 8.190 nan 0.000 0.441 296 R N 1.014 121.414 120.500 -0.167 0.000 2.594 296 R HA 0.553 4.884 4.340 -0.016 0.000 0.272 296 R C -0.002 176.174 176.300 -0.207 0.000 1.074 296 R CA 0.257 56.252 56.100 -0.175 0.000 1.105 296 R CB 0.924 31.143 30.300 -0.134 0.000 1.008 296 R HN 0.958 nan 8.270 nan 0.000 0.472 297 T N 0.246 114.639 114.554 -0.268 0.000 2.881 297 T HA 0.182 4.523 4.350 -0.016 0.000 0.290 297 T C -0.537 174.028 174.700 -0.226 0.000 1.000 297 T CA -0.968 60.947 62.100 -0.309 0.000 0.978 297 T CB 1.006 69.528 68.868 -0.577 0.000 0.997 297 T HN 0.667 nan 8.240 nan 0.000 0.443 298 D N 3.049 123.361 120.400 -0.145 0.000 2.342 298 D HA 0.384 5.015 4.640 -0.016 0.000 0.221 298 D C 0.985 177.253 176.300 -0.054 0.000 1.101 298 D CA -0.361 53.589 54.000 -0.084 0.000 0.837 298 D CB -0.001 40.763 40.800 -0.061 0.000 0.938 298 D HN 0.683 nan 8.370 nan 0.000 0.508 299 A N 0.710 123.483 122.820 -0.078 0.000 2.587 299 A HA 0.092 4.403 4.320 -0.016 0.000 0.235 299 A C 0.549 178.163 177.584 0.052 0.000 1.044 299 A CA -0.107 51.922 52.037 -0.013 0.000 0.754 299 A CB 0.003 18.998 19.000 -0.008 0.000 0.968 299 A HN 0.169 nan 8.150 nan 0.000 0.509 300 E N 1.459 121.687 120.200 0.048 0.000 2.465 300 E HA 0.115 4.456 4.350 -0.016 0.000 0.260 300 E C 0.748 177.397 176.600 0.081 0.000 0.980 300 E CA 1.579 58.010 56.400 0.052 0.000 0.927 300 E CB -0.313 29.407 29.700 0.034 0.000 0.934 300 E HN 0.733 nan 8.360 nan 0.000 0.459 301 N N 2.006 120.749 118.700 0.071 0.000 2.725 301 N HA -0.290 4.440 4.740 -0.016 0.000 0.251 301 N C -1.013 174.552 175.510 0.093 0.000 1.031 301 N CA 1.079 54.168 53.050 0.065 0.000 0.720 301 N CB -2.010 36.499 38.487 0.037 0.000 0.930 301 N HN 0.500 nan 8.380 nan 0.000 0.543 302 Y N 0.391 120.690 120.300 -0.000 0.000 2.308 302 Y HA 0.475 5.019 4.550 -0.010 0.000 0.329 302 Y C -1.927 173.976 175.900 0.006 0.000 1.111 302 Y CA -2.108 55.995 58.100 0.005 0.000 1.179 302 Y CB 1.023 39.482 38.460 -0.003 0.000 1.201 302 Y HN 0.138 nan 8.280 nan 0.000 0.483 303 P HA 0.043 nan 4.420 nan 0.000 0.265 303 P C -1.139 176.195 177.300 0.056 0.000 1.187 303 P CA 0.276 63.316 63.100 -0.100 0.000 0.766 303 P CB 0.437 32.019 31.700 -0.197 0.000 0.820 304 L N 2.746 123.982 121.223 0.022 0.000 2.265 304 L HA 0.269 4.600 4.340 -0.016 0.000 0.288 304 L C 0.587 177.378 176.870 -0.131 0.000 1.058 304 L CA -0.176 54.615 54.840 -0.082 0.000 0.809 304 L CB 0.709 42.639 42.059 -0.214 0.000 1.179 304 L HN 0.321 nan 8.230 nan 0.000 0.429 305 T N 2.998 117.491 114.554 -0.102 0.000 2.837 305 T HA 0.415 4.755 4.350 -0.016 0.000 0.285 305 T C -0.288 174.271 174.700 -0.235 0.000 0.984 305 T CA -0.195 61.911 62.100 0.009 0.000 1.049 305 T CB 0.544 69.531 68.868 0.199 0.000 0.947 305 T HN 0.095 nan 8.240 nan 0.000 0.472 306 F N 2.686 122.660 119.950 0.041 0.000 2.377 306 F HA 0.320 4.839 4.527 -0.013 0.000 0.360 306 F C 0.430 176.177 175.800 -0.088 0.000 1.147 306 F CA -0.894 57.095 58.000 -0.018 0.000 1.170 306 F CB 0.080 39.073 39.000 -0.012 0.000 1.339 306 F HN 0.183 nan 8.300 nan 0.000 0.552 307 V N 3.735 123.617 119.914 -0.054 0.000 2.521 307 V HA 0.352 4.462 4.120 -0.016 0.000 0.286 307 V C 0.703 176.665 176.094 -0.220 0.000 1.034 307 V CA -0.789 61.431 62.300 -0.133 0.000 1.045 307 V CB 0.494 32.240 31.823 -0.130 0.000 0.974 307 V HN 0.788 nan 8.190 nan 0.000 0.480 308 A N 7.529 130.080 122.820 -0.447 0.000 2.388 308 A HA 0.693 5.004 4.320 -0.016 0.000 0.257 308 A C 0.326 177.701 177.584 -0.349 0.000 1.095 308 A CA -0.324 51.345 52.037 -0.612 0.000 0.791 308 A CB 0.322 18.393 19.000 -1.548 0.000 1.029 308 A HN 0.875 nan 8.150 nan 0.000 0.489 309 R N 1.064 121.438 120.500 -0.211 0.000 2.740 309 R HA 0.369 4.699 4.340 -0.016 0.000 0.273 309 R C -0.901 175.367 176.300 -0.052 0.000 0.998 309 R CA -0.970 55.062 56.100 -0.113 0.000 0.900 309 R CB 1.015 31.267 30.300 -0.079 0.000 1.223 309 R HN 0.864 nan 8.270 nan 0.000 0.466 310 N N 0.170 118.855 118.700 -0.024 0.000 2.666 310 N HA -0.150 4.580 4.740 -0.016 0.000 0.274 310 N C -2.668 172.866 175.510 0.040 0.000 1.043 310 N CA -0.021 53.034 53.050 0.009 0.000 0.782 310 N CB -1.103 37.389 38.487 0.007 0.000 0.912 310 N HN 0.355 nan 8.380 nan 0.000 0.556 311 P HA 0.026 nan 4.420 nan 0.000 0.269 311 P C -0.169 177.216 177.300 0.141 0.000 1.209 311 P CA 0.110 63.290 63.100 0.133 0.000 0.776 311 P CB 0.583 32.374 31.700 0.153 0.000 0.876 312 E N 1.982 122.296 120.200 0.190 0.000 1.791 312 E HA 0.111 4.452 4.350 -0.016 0.000 0.263 312 E C 1.214 177.984 176.600 0.283 0.000 1.213 312 E CA -0.047 56.475 56.400 0.204 0.000 0.991 312 E CB 0.094 29.910 29.700 0.194 0.000 1.068 312 E HN 0.403 nan 8.360 nan 0.000 0.417 313 A N 3.991 126.936 122.820 0.208 0.000 1.865 313 A HA -0.226 4.084 4.320 -0.016 0.000 0.217 313 A C 1.830 179.545 177.584 0.218 0.000 1.191 313 A CA 1.145 53.315 52.037 0.222 0.000 0.623 313 A CB -0.083 18.995 19.000 0.130 0.000 0.826 313 A HN 0.353 nan 8.150 nan 0.000 0.444 314 E N -0.937 119.357 120.200 0.157 0.000 2.077 314 E HA -0.183 4.157 4.350 -0.016 0.000 0.193 314 E C 1.752 178.441 176.600 0.149 0.000 0.989 314 E CA 1.129 57.594 56.400 0.109 0.000 0.800 314 E CB -0.593 29.165 29.700 0.097 0.000 0.746 314 E HN 0.672 nan 8.360 nan 0.000 0.452 315 F N 1.187 121.187 119.950 0.084 0.000 2.095 315 F HA -0.237 4.280 4.527 -0.016 0.000 0.298 315 F C 2.185 178.055 175.800 0.117 0.000 1.104 315 F CA 1.275 59.328 58.000 0.088 0.000 1.232 315 F CB -0.457 38.606 39.000 0.105 0.000 0.987 315 F HN 0.026 nan 8.300 nan 0.000 0.475 316 F N 0.821 120.795 119.950 0.040 0.000 2.075 316 F HA -0.165 4.353 4.527 -0.015 0.000 0.297 316 F C 1.911 177.676 175.800 -0.059 0.000 1.113 316 F CA 1.865 59.841 58.000 -0.039 0.000 1.218 316 F CB -0.951 38.099 39.000 0.084 0.000 0.984 316 F HN -0.030 nan 8.300 nan 0.000 0.472 317 L N 0.169 121.122 121.223 -0.451 0.000 2.127 317 L HA -0.223 4.107 4.340 -0.016 0.000 0.211 317 L C 2.119 178.841 176.870 -0.245 0.000 1.089 317 L CA 1.449 55.952 54.840 -0.562 0.000 0.757 317 L CB -0.894 40.845 42.059 -0.534 0.000 0.899 317 L HN 0.157 nan 8.230 nan 0.000 0.434 318 D N -0.422 119.859 120.400 -0.200 0.000 2.123 318 D HA -0.178 4.453 4.640 -0.016 0.000 0.200 318 D C 2.169 178.327 176.300 -0.236 0.000 0.976 318 D CA 1.006 54.912 54.000 -0.156 0.000 0.831 318 D CB -0.078 40.651 40.800 -0.119 0.000 0.974 318 D HN 0.270 nan 8.370 nan 0.000 0.469 319 M N 0.302 119.684 119.600 -0.363 0.000 2.108 319 M HA -0.192 4.278 4.480 -0.016 0.000 0.261 319 M C 2.026 178.178 176.300 -0.247 0.000 1.066 319 M CA 1.245 56.335 55.300 -0.349 0.000 1.107 319 M CB 0.018 32.370 32.600 -0.412 0.000 1.356 319 M HN 0.039 nan 8.290 nan 0.000 0.406 320 L N 0.604 121.652 121.223 -0.291 0.000 2.027 320 L HA -0.139 4.192 4.340 -0.016 0.000 0.206 320 L C 2.119 178.947 176.870 -0.070 0.000 1.074 320 L CA 1.521 56.250 54.840 -0.184 0.000 0.745 320 L CB -0.941 40.960 42.059 -0.264 0.000 0.898 320 L HN 0.374 nan 8.230 nan 0.000 0.433 321 L N 0.135 121.299 121.223 -0.098 0.000 2.017 321 L HA -0.186 4.144 4.340 -0.016 0.000 0.208 321 L C 3.007 179.759 176.870 -0.196 0.000 1.073 321 L CA 2.617 57.319 54.840 -0.229 0.000 0.745 321 L CB -1.041 40.837 42.059 -0.302 0.000 0.894 321 L HN 0.337 nan 8.230 nan 0.000 0.432 322 R N -1.209 119.182 120.500 -0.181 0.000 2.075 322 R HA -0.061 4.270 4.340 -0.016 0.000 0.232 322 R C 2.274 178.456 176.300 -0.197 0.000 1.126 322 R CA 1.702 57.687 56.100 -0.192 0.000 0.963 322 R CB -1.848 28.354 30.300 -0.163 0.000 0.858 322 R HN 0.575 nan 8.270 nan 0.000 0.435 323 S N 0.599 116.204 115.700 -0.158 0.000 2.382 323 S HA -0.001 4.460 4.470 -0.016 0.000 0.228 323 S C 2.278 176.795 174.600 -0.138 0.000 1.027 323 S CA 0.915 59.033 58.200 -0.137 0.000 0.991 323 S CB -0.257 62.879 63.200 -0.108 0.000 0.823 323 S HN 0.811 nan 8.310 nan 0.000 0.469 324 A N 0.913 123.670 122.820 -0.105 0.000 2.258 324 A HA 0.095 4.405 4.320 -0.016 0.000 0.206 324 A C 1.654 179.131 177.584 -0.177 0.000 1.222 324 A CA 0.391 52.392 52.037 -0.060 0.000 0.822 324 A CB -0.231 18.858 19.000 0.148 0.000 0.804 324 A HN 0.341 nan 8.150 nan 0.000 0.483 325 R N -1.367 118.899 120.500 -0.389 0.000 2.508 325 R HA 0.272 4.602 4.340 -0.016 0.000 0.300 325 R C 1.766 177.622 176.300 -0.740 0.000 0.970 325 R CA 0.577 56.087 56.100 -0.983 0.000 1.102 325 R CB 0.213 29.868 30.300 -1.074 0.000 1.246 325 R HN 0.424 nan 8.270 nan 0.000 0.539 326 A N 1.053 123.689 122.820 -0.306 0.000 1.933 326 A HA -0.110 4.200 4.320 -0.016 0.000 0.218 326 A C 1.243 178.814 177.584 -0.021 0.000 1.175 326 A CA 1.367 53.319 52.037 -0.142 0.000 0.628 326 A CB -0.279 18.671 19.000 -0.085 0.000 0.814 326 A HN 0.566 nan 8.150 nan 0.000 0.444 327 C N 0.000 119.335 119.300 0.059 0.000 2.653 327 C HA 0.000 4.450 4.460 -0.016 0.000 0.325 327 C CA 0.000 59.139 59.018 0.201 0.000 1.963 327 C CB 0.000 27.789 27.740 0.081 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568