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 1x7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALLEICcYS MEcALTAQQN GADRVELCAA PKEGGLTPSL GVLKSVRQRV DATA SEQUENCE TIPVHPIIRP RGGDFCYSDG EFAAILEDVR TVRELGFPGL VTGVLDVDGN DATA SEQUENCE VDMPRMEKIM AAAGPLAVTF HRAFDMCANP LYTLNNLAEL GIARVLTSGQ DATA SEQUENCE KSDALQGLSK IMELIAHRDA PIIMAGAGVR AENLHHFLDA GVLEVHSSAG DATA SEQUENCE AWQASPMRYR XXXXXXXXXX XXDEYSRYIV DGAAVAEMKG IIERHQAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 A N 1.715 124.560 122.820 0.041 0.000 2.531 2 A HA 0.484 4.804 4.320 0.001 0.000 0.236 2 A C -0.388 177.201 177.584 0.008 0.000 1.062 2 A CA -0.274 51.775 52.037 0.020 0.000 0.760 2 A CB 0.116 19.119 19.000 0.005 0.000 0.995 2 A HN 0.841 nan 8.150 nan 0.000 0.501 3 L N 3.001 124.224 121.223 -0.000 0.000 2.305 3 L HA 0.587 4.928 4.340 0.001 0.000 0.281 3 L C -0.589 176.267 176.870 -0.025 0.000 1.085 3 L CA -0.655 54.179 54.840 -0.011 0.000 0.813 3 L CB 0.976 43.029 42.059 -0.011 0.000 1.157 3 L HN 0.580 nan 8.230 nan 0.000 0.436 4 L N 5.257 126.460 121.223 -0.032 0.000 2.265 4 L HA 0.495 4.835 4.340 0.001 0.000 0.289 4 L C -0.373 176.459 176.870 -0.064 0.000 1.033 4 L CA 0.143 54.954 54.840 -0.047 0.000 0.814 4 L CB 0.894 42.928 42.059 -0.042 0.000 1.203 4 L HN 0.844 nan 8.230 nan 0.000 0.423 5 E N 5.507 125.662 120.200 -0.074 0.000 2.151 5 E HA 0.418 4.768 4.350 0.001 0.000 0.275 5 E C -1.301 175.194 176.600 -0.175 0.000 0.936 5 E CA -0.765 55.578 56.400 -0.095 0.000 0.777 5 E CB 1.129 30.808 29.700 -0.036 0.000 1.108 5 E HN 0.518 nan 8.360 nan 0.000 0.401 6 I N 3.785 124.250 120.570 -0.176 0.000 2.441 6 I HA 0.175 4.346 4.170 0.001 0.000 0.295 6 I C 0.086 176.061 176.117 -0.236 0.000 0.994 6 I CA -0.901 60.267 61.300 -0.221 0.000 1.144 6 I CB 1.100 39.019 38.000 -0.134 0.000 1.314 6 I HN 0.642 nan 8.210 nan 0.000 0.445 7 C N 6.717 125.828 119.300 -0.315 0.000 2.394 7 C HA 0.526 4.987 4.460 0.001 0.000 0.362 7 C C 0.340 175.230 174.990 -0.167 0.000 1.268 7 C CA -0.104 58.778 59.018 -0.227 0.000 1.828 7 C CB -0.963 26.673 27.740 -0.172 0.000 2.442 7 C HN 0.852 nan 8.230 nan 0.000 0.549 8 c N 5.130 123.587 118.600 -0.238 0.000 2.507 8 c HA 0.509 5.079 4.570 0.001 0.000 0.319 8 c C -0.069 173.816 174.090 -0.342 0.000 1.208 8 c CA -0.456 55.771 56.329 -0.171 0.000 1.619 8 c CB 1.181 43.636 42.510 -0.092 0.000 2.230 8 c HN 0.937 nan 8.230 nan 0.000 0.492 9 Y N 1.481 121.795 120.300 0.025 0.000 2.636 9 Y HA 0.314 4.865 4.550 0.001 0.000 0.260 9 Y C 1.203 177.108 175.900 0.008 0.000 1.177 9 Y CA 0.016 58.127 58.100 0.019 0.000 1.209 9 Y CB 0.230 38.710 38.460 0.033 0.000 1.166 9 Y HN 0.758 nan 8.280 nan 0.000 0.531 10 S N -1.687 114.063 115.700 0.084 0.000 2.587 10 S HA 0.195 4.666 4.470 0.001 0.000 0.269 10 S C 0.366 174.984 174.600 0.031 0.000 1.154 10 S CA -0.908 57.327 58.200 0.058 0.000 0.824 10 S CB 1.046 64.281 63.200 0.057 0.000 1.118 10 S HN 0.031 nan 8.310 nan 0.000 0.462 11 M N 1.176 120.795 119.600 0.033 0.000 2.132 11 M HA -0.015 4.465 4.480 0.001 0.000 0.263 11 M C 1.466 177.776 176.300 0.017 0.000 1.065 11 M CA 2.068 57.386 55.300 0.030 0.000 1.122 11 M CB -1.489 31.131 32.600 0.034 0.000 1.365 11 M HN 0.937 nan 8.290 nan 0.000 0.411 12 E N -0.638 119.570 120.200 0.013 0.000 2.153 12 E HA -0.232 4.118 4.350 0.001 0.000 0.194 12 E C 2.229 178.825 176.600 -0.007 0.000 0.988 12 E CA 1.437 57.839 56.400 0.002 0.000 0.811 12 E CB -0.394 29.306 29.700 -0.000 0.000 0.746 12 E HN 0.688 nan 8.360 nan 0.000 0.466 13 c N 0.789 119.385 118.600 -0.005 0.000 2.446 13 c HA -0.030 4.541 4.570 0.001 0.000 0.277 13 c C 2.927 177.005 174.090 -0.021 0.000 1.275 13 c CA 1.116 57.435 56.329 -0.018 0.000 1.727 13 c CB -0.883 41.625 42.510 -0.005 0.000 2.010 13 c HN 0.474 nan 8.230 nan 0.000 0.486 14 A N 0.288 123.101 122.820 -0.012 0.000 1.908 14 A HA -0.087 4.234 4.320 0.001 0.000 0.218 14 A C 2.320 179.897 177.584 -0.011 0.000 1.181 14 A CA 1.898 53.927 52.037 -0.012 0.000 0.627 14 A CB -0.794 18.211 19.000 0.008 0.000 0.818 14 A HN 0.706 nan 8.150 nan 0.000 0.445 15 L N -0.887 120.332 121.223 -0.007 0.000 2.027 15 L HA -0.157 4.183 4.340 0.001 0.000 0.206 15 L C 2.822 179.683 176.870 -0.015 0.000 1.074 15 L CA 1.991 56.826 54.840 -0.008 0.000 0.745 15 L CB -0.683 41.372 42.059 -0.005 0.000 0.898 15 L HN 0.393 nan 8.230 nan 0.000 0.433 16 T N -0.192 114.350 114.554 -0.020 0.000 2.720 16 T HA -0.199 4.151 4.350 0.001 0.000 0.268 16 T C 1.872 176.554 174.700 -0.029 0.000 1.037 16 T CA 1.292 63.377 62.100 -0.025 0.000 1.144 16 T CB -0.249 68.599 68.868 -0.032 0.000 0.864 16 T HN 0.482 nan 8.240 nan 0.000 0.444 17 A N 1.189 123.989 122.820 -0.033 0.000 1.877 17 A HA -0.191 4.129 4.320 0.001 0.000 0.216 17 A C 2.292 179.856 177.584 -0.032 0.000 1.186 17 A CA 1.964 53.978 52.037 -0.039 0.000 0.620 17 A CB -0.816 18.155 19.000 -0.048 0.000 0.822 17 A HN 0.568 nan 8.150 nan 0.000 0.443 18 Q N -0.493 119.291 119.800 -0.026 0.000 2.030 18 Q HA -0.273 4.068 4.340 0.001 0.000 0.204 18 Q C 2.156 178.145 176.000 -0.019 0.000 0.986 18 Q CA 1.999 57.789 55.803 -0.021 0.000 0.843 18 Q CB -0.233 28.496 28.738 -0.016 0.000 0.904 18 Q HN 0.798 nan 8.270 nan 0.000 0.420 19 Q N -0.318 119.472 119.800 -0.017 0.000 2.364 19 Q HA -0.075 4.266 4.340 0.001 0.000 0.209 19 Q C 0.783 176.774 176.000 -0.015 0.000 0.977 19 Q CA 0.728 56.522 55.803 -0.015 0.000 0.885 19 Q CB 0.098 28.828 28.738 -0.014 0.000 0.941 19 Q HN 0.385 nan 8.270 nan 0.000 0.464 20 N N -0.989 117.700 118.700 -0.019 0.000 2.238 20 N HA 0.100 4.840 4.740 0.001 0.000 0.222 20 N C 0.400 175.899 175.510 -0.018 0.000 1.133 20 N CA 0.750 53.789 53.050 -0.019 0.000 0.854 20 N CB 1.646 40.119 38.487 -0.022 0.000 1.041 20 N HN 0.359 nan 8.380 nan 0.000 0.510 21 G N 0.286 109.075 108.800 -0.018 0.000 2.179 21 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 21 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 21 G C 0.278 175.164 174.900 -0.023 0.000 0.990 21 G CA -0.018 45.072 45.100 -0.017 0.000 0.646 21 G HN 0.522 nan 8.290 nan 0.000 0.517 22 A N 0.253 123.054 122.820 -0.031 0.000 2.498 22 A HA 0.527 4.847 4.320 0.001 0.000 0.239 22 A C 1.131 178.692 177.584 -0.038 0.000 1.068 22 A CA 0.912 52.924 52.037 -0.041 0.000 0.766 22 A CB 0.306 19.275 19.000 -0.052 0.000 1.003 22 A HN 0.216 nan 8.150 nan 0.000 0.497 23 D N 0.171 120.545 120.400 -0.043 0.000 2.327 23 D HA 0.094 4.735 4.640 0.001 0.000 0.205 23 D C 0.815 177.079 176.300 -0.059 0.000 0.989 23 D CA 0.895 54.871 54.000 -0.040 0.000 0.873 23 D CB 0.361 41.141 40.800 -0.033 0.000 0.955 23 D HN 0.608 nan 8.370 nan 0.000 0.515 24 R N -0.209 120.241 120.500 -0.082 0.000 2.692 24 R HA 0.466 4.806 4.340 0.001 0.000 0.269 24 R C -2.110 174.118 176.300 -0.121 0.000 1.030 24 R CA -0.530 55.493 56.100 -0.127 0.000 0.882 24 R CB 2.015 32.194 30.300 -0.202 0.000 1.250 24 R HN -0.249 nan 8.270 nan 0.000 0.465 25 V N 1.791 121.629 119.914 -0.126 0.000 2.709 25 V HA 0.340 4.461 4.120 0.001 0.000 0.308 25 V C -0.846 175.196 176.094 -0.087 0.000 1.062 25 V CA -0.730 61.513 62.300 -0.095 0.000 0.901 25 V CB 1.807 33.598 31.823 -0.054 0.000 1.003 25 V HN 0.784 nan 8.190 nan 0.000 0.425 26 E N 4.488 124.643 120.200 -0.074 0.000 2.134 26 E HA 0.444 4.794 4.350 0.001 0.000 0.278 26 E C -1.299 175.237 176.600 -0.106 0.000 0.959 26 E CA -0.504 55.875 56.400 -0.036 0.000 0.783 26 E CB 1.334 31.060 29.700 0.042 0.000 1.095 26 E HN 0.604 nan 8.360 nan 0.000 0.399 27 L N 5.859 127.017 121.223 -0.108 0.000 2.264 27 L HA 0.419 4.759 4.340 0.001 0.000 0.289 27 L C -0.966 175.792 176.870 -0.187 0.000 1.044 27 L CA -0.421 54.330 54.840 -0.149 0.000 0.807 27 L CB 0.575 42.564 42.059 -0.117 0.000 1.192 27 L HN 0.822 nan 8.230 nan 0.000 0.425 28 C N 2.977 122.111 119.300 -0.276 0.000 3.213 28 C HA 0.943 5.403 4.460 0.001 0.000 0.319 28 C C 0.161 175.114 174.990 -0.061 0.000 1.386 28 C CA -0.722 58.161 59.018 -0.225 0.000 1.494 28 C CB 1.569 29.082 27.740 -0.378 0.000 1.905 28 C HN 0.895 nan 8.230 nan 0.000 0.456 29 A N -0.205 122.686 122.820 0.118 0.000 2.485 29 A HA 0.913 5.234 4.320 0.001 0.000 0.292 29 A C -0.103 177.663 177.584 0.303 0.000 1.147 29 A CA 0.196 52.371 52.037 0.230 0.000 0.750 29 A CB 0.479 19.541 19.000 0.103 0.000 1.331 29 A HN 2.783 nan 8.150 nan 0.000 0.419 30 A N 0.307 123.239 122.820 0.187 0.000 2.237 30 A HA -0.054 4.267 4.320 0.001 0.000 0.281 30 A C -1.115 176.467 177.584 -0.004 0.000 1.414 30 A CA 0.571 52.657 52.037 0.081 0.000 0.733 30 A CB -1.589 17.456 19.000 0.076 0.000 1.168 30 A HN 0.655 nan 8.150 nan 0.000 0.347 31 P HA -0.179 nan 4.420 nan 0.000 0.218 31 P C 1.141 178.314 177.300 -0.212 0.000 1.148 31 P CA 1.525 64.172 63.100 -0.755 0.000 0.822 31 P CB 0.011 30.905 31.700 -1.344 0.000 0.784 32 K N -0.355 120.028 120.400 -0.028 0.000 2.439 32 K HA -0.052 4.269 4.320 0.001 0.000 0.197 32 K C 1.582 178.178 176.600 -0.006 0.000 1.041 32 K CA 0.676 56.973 56.287 0.016 0.000 0.970 32 K CB 0.014 32.526 32.500 0.021 0.000 0.773 32 K HN 0.181 nan 8.250 nan 0.000 0.479 33 E N -0.642 119.559 120.200 0.002 0.000 2.481 33 E HA 0.047 4.397 4.350 0.001 0.000 0.198 33 E C 0.917 177.532 176.600 0.024 0.000 1.027 33 E CA 0.333 56.740 56.400 0.011 0.000 0.900 33 E CB 1.145 30.859 29.700 0.024 0.000 0.993 33 E HN 0.430 nan 8.360 nan 0.000 0.482 34 G N 1.089 109.913 108.800 0.040 0.000 2.157 34 G HA2 -0.214 3.746 3.960 0.001 0.000 0.248 34 G HA3 -0.214 3.746 3.960 0.001 0.000 0.248 34 G C 0.564 175.552 174.900 0.147 0.000 0.979 34 G CA 0.327 45.472 45.100 0.074 0.000 0.650 34 G HN 0.709 nan 8.290 nan 0.000 0.529 35 G N -1.167 107.754 108.800 0.203 0.000 3.444 35 G HA2 0.328 4.288 3.960 0.001 0.000 0.685 35 G HA3 0.328 4.288 3.960 0.001 0.000 0.685 35 G C -0.576 174.392 174.900 0.114 0.000 1.145 35 G CA -0.154 45.077 45.100 0.219 0.000 0.973 35 G HN 1.177 nan 8.290 nan 0.000 0.525 36 L N 1.075 122.360 121.223 0.103 0.000 2.283 36 L HA 0.668 5.009 4.340 0.001 0.000 0.259 36 L C 0.993 177.876 176.870 0.022 0.000 1.027 36 L CA -1.272 53.602 54.840 0.055 0.000 0.828 36 L CB 2.066 44.154 42.059 0.049 0.000 1.380 36 L HN 0.561 nan 8.230 nan 0.000 0.425 37 T N 1.753 116.302 114.554 -0.008 0.000 2.871 37 T HA 0.129 4.480 4.350 0.001 0.000 0.296 37 T C -2.300 172.382 174.700 -0.029 0.000 0.998 37 T CA -0.484 61.593 62.100 -0.040 0.000 1.162 37 T CB 0.153 68.986 68.868 -0.059 0.000 0.947 37 T HN 0.251 nan 8.240 nan 0.000 0.536 38 P HA 0.218 nan 4.420 nan 0.000 0.274 38 P C -0.075 177.214 177.300 -0.018 0.000 1.237 38 P CA -0.632 62.453 63.100 -0.025 0.000 0.793 38 P CB 0.478 32.151 31.700 -0.046 0.000 0.977 39 S N 2.070 117.772 115.700 0.003 0.000 2.600 39 S HA 0.067 4.537 4.470 0.001 0.000 0.265 39 S C 1.194 175.803 174.600 0.016 0.000 1.325 39 S CA -0.586 57.618 58.200 0.007 0.000 1.002 39 S CB 0.028 63.237 63.200 0.014 0.000 0.921 39 S HN 0.422 nan 8.310 nan 0.000 0.554 40 L N 1.800 123.034 121.223 0.018 0.000 2.079 40 L HA -0.023 4.318 4.340 0.001 0.000 0.210 40 L C 2.210 179.107 176.870 0.045 0.000 1.081 40 L CA 2.615 57.475 54.840 0.034 0.000 0.752 40 L CB -2.124 39.950 42.059 0.025 0.000 0.896 40 L HN 1.025 nan 8.230 nan 0.000 0.433 41 G N -0.799 108.022 108.800 0.033 0.000 2.440 41 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 41 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 41 G C 1.661 176.588 174.900 0.045 0.000 1.154 41 G CA 1.050 46.171 45.100 0.034 0.000 0.767 41 G HN 0.353 nan 8.290 nan 0.000 0.552 42 V N 0.859 120.802 119.914 0.047 0.000 2.379 42 V HA -0.071 4.050 4.120 0.001 0.000 0.245 42 V C 2.905 179.056 176.094 0.095 0.000 1.044 42 V CA 1.232 63.565 62.300 0.056 0.000 1.036 42 V CB -0.393 31.455 31.823 0.042 0.000 0.664 42 V HN 0.334 nan 8.190 nan 0.000 0.453 43 L N -0.400 120.892 121.223 0.115 0.000 2.012 43 L HA -0.230 4.111 4.340 0.001 0.000 0.210 43 L C 2.631 179.663 176.870 0.270 0.000 1.073 43 L CA 1.869 56.862 54.840 0.255 0.000 0.748 43 L CB -0.670 41.522 42.059 0.222 0.000 0.891 43 L HN 0.272 nan 8.230 nan 0.000 0.431 44 K N -0.628 119.856 120.400 0.139 0.000 2.097 44 K HA -0.174 4.147 4.320 0.001 0.000 0.206 44 K C 2.412 179.038 176.600 0.043 0.000 1.049 44 K CA 1.558 57.885 56.287 0.067 0.000 0.933 44 K CB -0.218 32.306 32.500 0.041 0.000 0.717 44 K HN 0.153 nan 8.250 nan 0.000 0.442 45 S N 0.646 116.379 115.700 0.056 0.000 2.368 45 S HA -0.119 4.351 4.470 0.001 0.000 0.225 45 S C 2.006 176.631 174.600 0.042 0.000 1.030 45 S CA 1.153 59.376 58.200 0.039 0.000 0.999 45 S CB -0.143 63.082 63.200 0.041 0.000 0.844 45 S HN 0.079 nan 8.310 nan 0.000 0.459 46 V N 2.585 122.550 119.914 0.085 0.000 2.358 46 V HA -0.071 4.049 4.120 0.001 0.000 0.246 46 V C 2.818 178.923 176.094 0.019 0.000 1.047 46 V CA 1.590 63.947 62.300 0.095 0.000 1.035 46 V CB -0.661 31.292 31.823 0.216 0.000 0.658 46 V HN 0.385 nan 8.190 nan 0.000 0.452 47 R N 0.696 121.162 120.500 -0.056 0.000 2.152 47 R HA -0.179 4.162 4.340 0.001 0.000 0.232 47 R C 2.282 178.514 176.300 -0.113 0.000 1.117 47 R CA 1.713 57.687 56.100 -0.209 0.000 0.981 47 R CB -0.609 29.500 30.300 -0.320 0.000 0.870 47 R HN 0.872 nan 8.270 nan 0.000 0.451 48 Q N -0.606 119.159 119.800 -0.057 0.000 2.398 48 Q HA 0.065 4.406 4.340 0.001 0.000 0.204 48 Q C 1.453 177.436 176.000 -0.028 0.000 0.932 48 Q CA 0.671 56.450 55.803 -0.041 0.000 0.916 48 Q CB 0.228 28.952 28.738 -0.024 0.000 1.024 48 Q HN 0.137 nan 8.270 nan 0.000 0.504 49 R N 0.065 120.554 120.500 -0.018 0.000 2.287 49 R HA 0.280 4.621 4.340 0.001 0.000 0.197 49 R C -0.186 176.108 176.300 -0.009 0.000 0.900 49 R CA 0.138 56.232 56.100 -0.010 0.000 1.052 49 R CB 1.237 31.537 30.300 0.000 0.000 1.117 49 R HN 0.001 nan 8.270 nan 0.000 0.568 50 V N 1.850 121.760 119.914 -0.007 0.000 2.427 50 V HA 0.108 4.228 4.120 0.001 0.000 0.286 50 V C 1.275 177.360 176.094 -0.014 0.000 1.034 50 V CA -0.107 62.192 62.300 -0.002 0.000 0.893 50 V CB 1.628 33.464 31.823 0.022 0.000 0.982 50 V HN 0.353 nan 8.190 nan 0.000 0.452 51 T N 1.485 116.031 114.554 -0.012 0.000 3.034 51 T HA 0.242 4.592 4.350 0.001 0.000 0.248 51 T C 0.808 175.503 174.700 -0.008 0.000 1.040 51 T CA 0.215 62.305 62.100 -0.016 0.000 1.107 51 T CB -0.103 68.755 68.868 -0.016 0.000 0.932 51 T HN 0.545 nan 8.240 nan 0.000 0.474 52 I N 0.544 121.112 120.570 -0.005 0.000 3.060 52 I HA 0.412 4.582 4.170 0.001 0.000 0.285 52 I C -2.726 173.397 176.117 0.010 0.000 1.190 52 I CA -2.415 58.882 61.300 -0.004 0.000 1.363 52 I CB -0.416 37.575 38.000 -0.016 0.000 1.396 52 I HN -0.165 nan 8.210 nan 0.000 0.607 53 P HA 0.141 nan 4.420 nan 0.000 0.264 53 P C -0.941 176.378 177.300 0.031 0.000 1.193 53 P CA 0.046 63.171 63.100 0.041 0.000 0.763 53 P CB 0.761 32.467 31.700 0.011 0.000 0.810 54 V N 4.648 124.674 119.914 0.187 0.000 2.487 54 V HA 0.281 4.401 4.120 0.001 0.000 0.298 54 V C -0.228 176.107 176.094 0.402 0.000 1.028 54 V CA -0.469 61.965 62.300 0.224 0.000 0.860 54 V CB 1.386 33.408 31.823 0.331 0.000 0.991 54 V HN 0.580 nan 8.190 nan 0.000 0.427 55 H N 4.874 123.961 119.070 0.028 0.000 2.718 55 H HA 0.337 4.893 4.556 0.000 0.000 0.295 55 H C -2.621 172.615 175.328 -0.153 0.000 1.051 55 H CA -2.094 53.927 56.048 -0.045 0.000 1.260 55 H CB 2.026 31.778 29.762 -0.016 0.000 1.403 55 H HN 0.432 nan 8.280 nan 0.000 0.488 56 P HA 0.031 nan 4.420 nan 0.000 0.275 56 P C 0.054 177.259 177.300 -0.159 0.000 1.227 56 P CA -0.177 62.751 63.100 -0.287 0.000 0.781 56 P CB 1.258 32.617 31.700 -0.567 0.000 0.906 57 I N 3.247 123.752 120.570 -0.109 0.000 2.581 57 I HA 0.208 4.379 4.170 0.001 0.000 0.288 57 I C -0.450 175.631 176.117 -0.061 0.000 1.047 57 I CA -0.294 60.980 61.300 -0.044 0.000 1.374 57 I CB 0.401 38.403 38.000 0.003 0.000 1.423 57 I HN 0.114 nan 8.210 nan 0.000 0.549 58 I N 8.096 128.642 120.570 -0.040 0.000 2.428 58 I HA 0.417 4.587 4.170 0.001 0.000 0.279 58 I C -0.274 175.827 176.117 -0.028 0.000 1.040 58 I CA -0.265 60.994 61.300 -0.068 0.000 1.171 58 I CB 0.549 38.489 38.000 -0.101 0.000 1.312 58 I HN 0.612 nan 8.210 nan 0.000 0.470 59 R N 8.625 129.109 120.500 -0.026 0.000 2.549 59 R HA 0.357 4.697 4.340 0.001 0.000 0.291 59 R C -2.268 174.006 176.300 -0.044 0.000 1.164 59 R CA -0.805 55.300 56.100 0.007 0.000 0.973 59 R CB 2.664 33.052 30.300 0.147 0.000 1.210 59 R HN 0.130 nan 8.270 nan 0.000 0.422 60 P HA -0.092 nan 4.420 nan 0.000 0.225 60 P C -0.683 176.617 177.300 0.001 0.000 1.156 60 P CA 0.814 63.864 63.100 -0.082 0.000 0.787 60 P CB 0.395 32.007 31.700 -0.147 0.000 0.802 61 R N -2.375 118.161 120.500 0.061 0.000 2.733 61 R HA 0.663 5.003 4.340 0.001 0.000 0.272 61 R C 0.017 176.351 176.300 0.057 0.000 1.029 61 R CA -0.875 55.265 56.100 0.066 0.000 0.888 61 R CB 0.173 30.519 30.300 0.078 0.000 1.251 61 R HN -0.183 nan 8.270 nan 0.000 0.464 62 G N -0.610 108.191 108.800 0.002 0.000 2.535 62 G HA2 0.521 4.482 3.960 0.001 0.000 0.282 62 G HA3 0.521 4.482 3.960 0.001 0.000 0.282 62 G C 0.382 175.202 174.900 -0.134 0.000 1.350 62 G CA -0.197 44.869 45.100 -0.057 0.000 1.039 62 G HN 1.122 nan 8.290 nan 0.000 0.509 63 G N -0.296 108.382 108.800 -0.204 0.000 2.499 63 G HA2 0.033 3.993 3.960 0.001 0.000 0.232 63 G HA3 0.033 3.993 3.960 0.001 0.000 0.232 63 G C 0.049 174.630 174.900 -0.532 0.000 1.251 63 G CA 0.740 45.681 45.100 -0.264 0.000 0.917 63 G HN 1.390 nan 8.290 nan 0.000 0.580 64 D N -0.334 119.781 120.400 -0.475 0.000 2.393 64 D HA 0.510 5.151 4.640 0.001 0.000 0.246 64 D C 0.643 176.377 176.300 -0.944 0.000 1.275 64 D CA -0.207 53.415 54.000 -0.630 0.000 0.979 64 D CB 0.047 40.676 40.800 -0.285 0.000 1.101 64 D HN 0.385 nan 8.370 nan 0.000 0.505 65 F N -1.546 118.208 119.950 -0.327 0.000 2.772 65 F HA 0.211 4.739 4.527 0.001 0.000 0.302 65 F C 0.432 175.799 175.800 -0.720 0.000 1.136 65 F CA -1.024 56.617 58.000 -0.599 0.000 1.322 65 F CB 0.394 39.308 39.000 -0.143 0.000 0.967 65 F HN 0.265 nan 8.300 nan 0.000 0.513 66 C N 2.238 121.255 119.300 -0.471 0.000 2.203 66 C HA 0.414 4.874 4.460 0.001 0.000 0.413 66 C C 0.386 175.223 174.990 -0.255 0.000 1.054 66 C CA -0.942 57.922 59.018 -0.257 0.000 1.496 66 C CB -2.150 25.517 27.740 -0.122 0.000 1.573 66 C HN 0.397 nan 8.230 nan 0.000 0.498 67 Y N 2.874 123.218 120.300 0.073 0.000 2.457 67 Y HA 0.283 4.834 4.550 0.001 0.000 0.341 67 Y C 1.482 177.416 175.900 0.056 0.000 1.240 67 Y CA 0.248 58.395 58.100 0.078 0.000 1.437 67 Y CB 0.648 39.199 38.460 0.153 0.000 1.328 67 Y HN 0.642 nan 8.280 nan 0.000 0.588 68 S N 0.068 115.910 115.700 0.237 0.000 2.634 68 S HA 0.047 4.518 4.470 0.001 0.000 0.261 68 S C 0.538 175.242 174.600 0.173 0.000 1.271 68 S CA -0.575 57.711 58.200 0.143 0.000 0.985 68 S CB 0.795 64.062 63.200 0.111 0.000 0.968 68 S HN 0.680 nan 8.310 nan 0.000 0.568 69 D N 1.153 121.628 120.400 0.125 0.000 2.144 69 D HA 0.011 4.652 4.640 0.001 0.000 0.200 69 D C 2.093 178.493 176.300 0.167 0.000 0.978 69 D CA 1.538 55.629 54.000 0.153 0.000 0.833 69 D CB -1.035 39.825 40.800 0.099 0.000 0.961 69 D HN 0.757 nan 8.370 nan 0.000 0.470 70 G N 1.060 109.928 108.800 0.114 0.000 2.421 70 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 70 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 70 G C 1.521 176.468 174.900 0.079 0.000 1.171 70 G CA 0.508 45.657 45.100 0.082 0.000 0.775 70 G HN 0.293 nan 8.290 nan 0.000 0.543 71 E N -0.517 119.748 120.200 0.108 0.000 2.110 71 E HA -0.081 4.269 4.350 0.001 0.000 0.193 71 E C 2.073 178.705 176.600 0.054 0.000 0.988 71 E CA 0.602 57.044 56.400 0.069 0.000 0.804 71 E CB -0.200 29.576 29.700 0.127 0.000 0.745 71 E HN 0.434 nan 8.360 nan 0.000 0.458 72 F N 1.515 121.468 119.950 0.005 0.000 2.186 72 F HA -0.084 4.443 4.527 0.001 0.000 0.299 72 F C 2.194 177.982 175.800 -0.019 0.000 1.090 72 F CA 1.089 59.087 58.000 -0.003 0.000 1.307 72 F CB -0.337 38.699 39.000 0.060 0.000 1.019 72 F HN -0.064 nan 8.300 nan 0.000 0.489 73 A N 0.350 123.164 122.820 -0.011 0.000 1.908 73 A HA -0.105 4.215 4.320 0.001 0.000 0.218 73 A C 2.453 179.943 177.584 -0.156 0.000 1.181 73 A CA 1.960 53.940 52.037 -0.094 0.000 0.627 73 A CB -1.552 17.447 19.000 -0.002 0.000 0.818 73 A HN 0.455 nan 8.150 nan 0.000 0.445 74 A N -0.114 122.637 122.820 -0.115 0.000 1.902 74 A HA -0.085 4.235 4.320 0.001 0.000 0.217 74 A C 2.131 179.607 177.584 -0.180 0.000 1.181 74 A CA 1.501 53.466 52.037 -0.119 0.000 0.623 74 A CB -0.630 18.318 19.000 -0.087 0.000 0.818 74 A HN 0.500 nan 8.150 nan 0.000 0.443 75 I N -0.248 120.172 120.570 -0.250 0.000 2.163 75 I HA -0.299 3.871 4.170 0.001 0.000 0.243 75 I C 2.400 178.324 176.117 -0.321 0.000 1.085 75 I CA 1.343 62.465 61.300 -0.296 0.000 1.347 75 I CB -0.353 37.440 38.000 -0.346 0.000 1.044 75 I HN 0.313 nan 8.210 nan 0.000 0.408 76 L N 0.095 121.046 121.223 -0.453 0.000 2.083 76 L HA -0.222 4.119 4.340 0.001 0.000 0.209 76 L C 2.559 179.308 176.870 -0.202 0.000 1.083 76 L CA 1.240 55.862 54.840 -0.363 0.000 0.752 76 L CB -0.519 41.289 42.059 -0.419 0.000 0.899 76 L HN 0.238 nan 8.230 nan 0.000 0.433 77 E N 0.276 120.374 120.200 -0.170 0.000 2.152 77 E HA -0.195 4.156 4.350 0.001 0.000 0.192 77 E C 1.724 178.269 176.600 -0.092 0.000 0.983 77 E CA 1.115 57.452 56.400 -0.107 0.000 0.818 77 E CB -0.011 29.638 29.700 -0.085 0.000 0.758 77 E HN 0.320 nan 8.360 nan 0.000 0.467 78 D N -0.643 119.690 120.400 -0.112 0.000 2.178 78 D HA -0.093 4.547 4.640 0.001 0.000 0.202 78 D C 1.884 178.129 176.300 -0.092 0.000 0.974 78 D CA 0.769 54.711 54.000 -0.096 0.000 0.841 78 D CB 0.104 40.837 40.800 -0.111 0.000 0.953 78 D HN 0.111 nan 8.370 nan 0.000 0.478 79 V N 0.870 120.718 119.914 -0.110 0.000 2.307 79 V HA -0.225 3.895 4.120 0.001 0.000 0.245 79 V C 2.473 178.532 176.094 -0.058 0.000 1.045 79 V CA 1.483 63.728 62.300 -0.091 0.000 1.024 79 V CB -0.273 31.488 31.823 -0.104 0.000 0.651 79 V HN 0.019 nan 8.190 nan 0.000 0.449 80 R N -0.093 120.371 120.500 -0.059 0.000 2.096 80 R HA -0.126 4.215 4.340 0.001 0.000 0.235 80 R C 2.413 178.707 176.300 -0.011 0.000 1.127 80 R CA 1.993 58.073 56.100 -0.034 0.000 0.968 80 R CB -0.942 29.334 30.300 -0.040 0.000 0.861 80 R HN 0.523 nan 8.270 nan 0.000 0.440 81 T N -0.066 114.479 114.554 -0.014 0.000 2.708 81 T HA -0.113 4.237 4.350 0.001 0.000 0.266 81 T C 1.853 176.591 174.700 0.063 0.000 1.037 81 T CA 1.544 63.652 62.100 0.014 0.000 1.146 81 T CB -0.243 68.625 68.868 -0.000 0.000 0.865 81 T HN -0.016 nan 8.240 nan 0.000 0.435 82 V N 1.517 121.461 119.914 0.049 0.000 2.407 82 V HA -0.152 3.968 4.120 0.001 0.000 0.248 82 V C 2.594 178.813 176.094 0.208 0.000 1.055 82 V CA 1.713 64.095 62.300 0.137 0.000 1.049 82 V CB -0.636 31.154 31.823 -0.056 0.000 0.662 82 V HN 0.376 nan 8.190 nan 0.000 0.455 83 R N 0.149 120.700 120.500 0.086 0.000 2.066 83 R HA -0.181 4.159 4.340 0.001 0.000 0.232 83 R C 2.253 178.586 176.300 0.055 0.000 1.131 83 R CA 1.692 57.829 56.100 0.062 0.000 0.955 83 R CB -0.152 30.159 30.300 0.018 0.000 0.851 83 R HN 0.387 nan 8.270 nan 0.000 0.432 84 E N 0.782 121.008 120.200 0.044 0.000 2.153 84 E HA -0.121 4.229 4.350 0.001 0.000 0.194 84 E C 1.788 178.402 176.600 0.023 0.000 0.988 84 E CA 0.916 57.331 56.400 0.025 0.000 0.811 84 E CB -0.103 29.608 29.700 0.018 0.000 0.746 84 E HN 0.397 nan 8.360 nan 0.000 0.466 85 L N -1.247 120.011 121.223 0.059 0.000 2.552 85 L HA 0.097 4.437 4.340 0.001 0.000 0.227 85 L C 1.285 178.086 176.870 -0.116 0.000 1.146 85 L CA 0.563 55.407 54.840 0.008 0.000 0.858 85 L CB -0.152 41.978 42.059 0.117 0.000 0.969 85 L HN 0.347 nan 8.230 nan 0.000 0.451 86 G N -0.653 108.117 108.800 -0.049 0.000 2.141 86 G HA2 -0.280 3.680 3.960 0.001 0.000 0.231 86 G HA3 -0.280 3.680 3.960 0.001 0.000 0.231 86 G C 0.151 174.979 174.900 -0.120 0.000 0.984 86 G CA -0.554 44.487 45.100 -0.097 0.000 0.660 86 G HN 0.144 nan 8.290 nan 0.000 0.525 87 F N 1.067 121.014 119.950 -0.005 0.000 2.553 87 F HA 0.324 4.852 4.527 0.001 0.000 0.356 87 F C 0.194 175.992 175.800 -0.003 0.000 1.142 87 F CA -0.880 57.125 58.000 0.008 0.000 1.322 87 F CB 0.746 39.750 39.000 0.007 0.000 1.126 87 F HN -0.070 nan 8.300 nan 0.000 0.599 88 P HA 0.125 nan 4.420 nan 0.000 0.236 88 P C 0.272 177.559 177.300 -0.022 0.000 1.177 88 P CA 0.812 63.980 63.100 0.113 0.000 0.773 88 P CB 0.575 32.375 31.700 0.166 0.000 0.878 89 G N -0.382 108.320 108.800 -0.163 0.000 2.548 89 G HA2 0.560 4.520 3.960 0.001 0.000 0.301 89 G HA3 0.560 4.520 3.960 0.001 0.000 0.301 89 G C -2.074 172.544 174.900 -0.469 0.000 1.349 89 G CA -0.589 44.119 45.100 -0.653 0.000 0.792 89 G HN 0.221 nan 8.290 nan 0.000 0.481 90 L N -2.959 118.010 121.223 -0.423 0.000 2.720 90 L HA 0.927 5.268 4.340 0.001 0.000 0.261 90 L C -1.176 175.622 176.870 -0.120 0.000 1.046 90 L CA -1.229 53.494 54.840 -0.194 0.000 0.886 90 L CB 1.589 43.555 42.059 -0.155 0.000 1.493 90 L HN 0.568 nan 8.230 nan 0.000 0.407 91 V N 0.109 119.981 119.914 -0.069 0.000 2.531 91 V HA 0.919 5.039 4.120 0.001 0.000 0.301 91 V C -0.092 175.936 176.094 -0.109 0.000 1.034 91 V CA 0.222 62.489 62.300 -0.055 0.000 0.865 91 V CB 1.306 33.145 31.823 0.027 0.000 0.995 91 V HN 1.121 nan 8.190 nan 0.000 0.424 92 T N 2.140 116.511 114.554 -0.306 0.000 2.653 92 T HA 0.828 5.178 4.350 0.001 0.000 0.306 92 T C -0.918 173.116 174.700 -1.111 0.000 1.426 92 T CA 0.099 61.923 62.100 -0.459 0.000 1.008 92 T CB 1.924 70.684 68.868 -0.181 0.000 1.692 92 T HN 1.498 nan 8.240 nan 0.000 0.483 93 G N 0.366 108.686 108.800 -0.801 0.000 2.433 93 G HA2 0.514 4.474 3.960 0.001 0.000 0.306 93 G HA3 0.514 4.474 3.960 0.001 0.000 0.306 93 G C -2.151 172.688 174.900 -0.101 0.000 1.627 93 G CA -0.210 44.291 45.100 -0.999 0.000 0.893 93 G HN 0.859 nan 8.290 nan 0.000 0.648 94 V N 2.468 122.465 119.914 0.139 0.000 2.638 94 V HA 0.701 4.821 4.120 0.001 0.000 0.306 94 V C -0.040 176.201 176.094 0.246 0.000 1.052 94 V CA -0.687 61.788 62.300 0.291 0.000 0.885 94 V CB 1.644 33.665 31.823 0.330 0.000 0.999 94 V HN 0.741 nan 8.190 nan 0.000 0.424 95 L N 3.380 124.715 121.223 0.186 0.000 2.323 95 L HA 0.692 5.033 4.340 0.001 0.000 0.265 95 L C -0.484 176.426 176.870 0.067 0.000 1.012 95 L CA -0.844 54.083 54.840 0.144 0.000 0.820 95 L CB 2.280 44.436 42.059 0.162 0.000 1.334 95 L HN 0.784 nan 8.230 nan 0.000 0.427 96 D N 0.072 120.498 120.400 0.044 0.000 2.466 96 D HA 0.163 4.803 4.640 0.001 0.000 0.262 96 D C 0.951 177.257 176.300 0.010 0.000 1.177 96 D CA -0.600 53.407 54.000 0.011 0.000 1.035 96 D CB 1.058 41.859 40.800 0.002 0.000 1.105 96 D HN 0.300 nan 8.370 nan 0.000 0.551 97 V N -2.662 117.250 119.914 -0.003 0.000 2.867 97 V HA -0.084 4.037 4.120 0.001 0.000 0.260 97 V C 0.525 176.619 176.094 -0.000 0.000 1.099 97 V CA 1.486 63.783 62.300 -0.005 0.000 1.122 97 V CB -0.688 31.128 31.823 -0.011 0.000 0.708 97 V HN 0.405 nan 8.190 nan 0.000 0.490 98 D N 1.026 121.427 120.400 0.002 0.000 2.358 98 D HA 0.310 4.950 4.640 0.001 0.000 0.224 98 D C 1.620 177.921 176.300 0.001 0.000 1.123 98 D CA 0.816 54.816 54.000 0.001 0.000 0.833 98 D CB 0.301 41.101 40.800 0.000 0.000 0.946 98 D HN 0.726 nan 8.370 nan 0.000 0.505 99 G N 1.499 110.305 108.800 0.009 0.000 2.198 99 G HA2 -0.247 3.713 3.960 0.001 0.000 0.257 99 G HA3 -0.247 3.713 3.960 0.001 0.000 0.257 99 G C 0.034 174.931 174.900 -0.004 0.000 1.042 99 G CA -0.331 44.772 45.100 0.005 0.000 0.791 99 G HN 0.238 nan 8.290 nan 0.000 0.502 100 N N -0.893 117.813 118.700 0.010 0.000 2.335 100 N HA 0.519 5.260 4.740 0.001 0.000 0.304 100 N C 0.263 175.787 175.510 0.023 0.000 1.135 100 N CA -0.576 52.476 53.050 0.003 0.000 0.817 100 N CB 2.136 40.625 38.487 0.004 0.000 1.294 100 N HN 0.014 nan 8.380 nan 0.000 0.497 101 V N 1.170 121.083 119.914 -0.002 0.000 2.585 101 V HA -0.068 4.053 4.120 0.001 0.000 0.296 101 V C 0.645 176.759 176.094 0.033 0.000 1.035 101 V CA 0.052 62.365 62.300 0.022 0.000 1.084 101 V CB 0.435 32.183 31.823 -0.124 0.000 0.953 101 V HN 0.562 nan 8.190 nan 0.000 0.483 102 D N 5.558 126.004 120.400 0.077 0.000 2.416 102 D HA 0.082 4.722 4.640 0.001 0.000 0.240 102 D C 0.971 177.289 176.300 0.031 0.000 1.250 102 D CA -0.236 53.785 54.000 0.035 0.000 0.967 102 D CB 0.834 41.651 40.800 0.027 0.000 1.059 102 D HN 0.354 nan 8.370 nan 0.000 0.512 103 M N 4.014 123.618 119.600 0.006 0.000 2.086 103 M HA -0.067 4.414 4.480 0.001 0.000 0.261 103 M C -0.768 175.539 176.300 0.012 0.000 1.067 103 M CA 1.231 56.533 55.300 0.004 0.000 1.116 103 M CB -2.027 30.565 32.600 -0.013 0.000 1.348 103 M HN 0.276 nan 8.290 nan 0.000 0.407 104 P HA -0.113 nan 4.420 nan 0.000 0.215 104 P C 1.549 178.854 177.300 0.009 0.000 1.157 104 P CA 1.355 64.453 63.100 -0.003 0.000 0.868 104 P CB -0.163 31.522 31.700 -0.026 0.000 0.788 105 R N -1.491 118.979 120.500 -0.050 0.000 2.090 105 R HA 0.057 4.397 4.340 0.001 0.000 0.228 105 R C 2.129 178.544 176.300 0.191 0.000 1.110 105 R CA 1.070 57.122 56.100 -0.081 0.000 0.973 105 R CB -0.622 29.361 30.300 -0.528 0.000 0.869 105 R HN 0.194 nan 8.270 nan 0.000 0.440 106 M N 0.806 120.493 119.600 0.144 0.000 2.229 106 M HA -0.116 4.364 4.480 0.001 0.000 0.264 106 M C 2.059 178.443 176.300 0.140 0.000 1.063 106 M CA 1.244 56.653 55.300 0.181 0.000 1.114 106 M CB -0.653 32.043 32.600 0.160 0.000 1.387 106 M HN 0.084 nan 8.290 nan 0.000 0.420 107 E N 0.986 121.248 120.200 0.103 0.000 2.110 107 E HA -0.175 4.176 4.350 0.001 0.000 0.193 107 E C 1.743 178.402 176.600 0.097 0.000 0.988 107 E CA 1.248 57.694 56.400 0.077 0.000 0.804 107 E CB 0.036 29.767 29.700 0.052 0.000 0.745 107 E HN 0.477 nan 8.360 nan 0.000 0.458 108 K N 0.056 120.549 120.400 0.154 0.000 2.097 108 K HA -0.040 4.280 4.320 0.001 0.000 0.205 108 K C 2.371 179.042 176.600 0.118 0.000 1.050 108 K CA 1.050 57.438 56.287 0.167 0.000 0.938 108 K CB -0.038 32.647 32.500 0.307 0.000 0.718 108 K HN 0.175 nan 8.250 nan 0.000 0.442 109 I N 0.756 121.418 120.570 0.154 0.000 2.252 109 I HA -0.264 3.906 4.170 0.001 0.000 0.245 109 I C 2.233 178.371 176.117 0.034 0.000 1.102 109 I CA 0.874 62.212 61.300 0.064 0.000 1.385 109 I CB -0.123 37.940 38.000 0.105 0.000 1.064 109 I HN 0.172 nan 8.210 nan 0.000 0.414 110 M N 0.321 119.953 119.600 0.053 0.000 2.159 110 M HA -0.156 4.325 4.480 0.001 0.000 0.263 110 M C 2.587 178.897 176.300 0.017 0.000 1.063 110 M CA 1.854 57.172 55.300 0.029 0.000 1.110 110 M CB -1.497 31.123 32.600 0.034 0.000 1.374 110 M HN 0.284 nan 8.290 nan 0.000 0.411 111 A N 0.191 123.026 122.820 0.025 0.000 1.902 111 A HA 0.015 4.336 4.320 0.001 0.000 0.217 111 A C 2.427 180.013 177.584 0.003 0.000 1.181 111 A CA 2.129 54.176 52.037 0.016 0.000 0.623 111 A CB -0.881 18.134 19.000 0.025 0.000 0.818 111 A HN 0.479 nan 8.150 nan 0.000 0.443 112 A N -0.404 122.413 122.820 -0.005 0.000 1.968 112 A HA 0.275 4.596 4.320 0.001 0.000 0.217 112 A C 2.394 179.964 177.584 -0.024 0.000 1.169 112 A CA 1.670 53.693 52.037 -0.023 0.000 0.638 112 A CB -0.782 18.187 19.000 -0.051 0.000 0.812 112 A HN 1.011 nan 8.150 nan 0.000 0.446 113 A N -1.157 121.650 122.820 -0.021 0.000 2.015 113 A HA 0.352 4.672 4.320 0.001 0.000 0.219 113 A C 2.136 179.710 177.584 -0.017 0.000 1.163 113 A CA 1.660 53.682 52.037 -0.024 0.000 0.646 113 A CB -1.209 17.774 19.000 -0.028 0.000 0.806 113 A HN 1.873 nan 8.150 nan 0.000 0.448 114 G N 0.020 108.814 108.800 -0.010 0.000 2.629 114 G HA2 -0.358 3.602 3.960 0.001 0.000 0.313 114 G HA3 -0.358 3.602 3.960 0.001 0.000 0.313 114 G C -0.470 174.425 174.900 -0.008 0.000 1.217 114 G CA 0.634 45.730 45.100 -0.006 0.000 0.994 114 G HN 0.565 nan 8.290 nan 0.000 0.549 115 P HA 0.224 nan 4.420 nan 0.000 0.241 115 P C 0.988 178.280 177.300 -0.014 0.000 1.191 115 P CA 0.223 63.319 63.100 -0.007 0.000 0.771 115 P CB -0.032 31.666 31.700 -0.002 0.000 0.929 116 L N 0.609 121.818 121.223 -0.023 0.000 2.485 116 L HA 0.191 4.531 4.340 0.001 0.000 0.275 116 L C 0.881 177.707 176.870 -0.073 0.000 1.207 116 L CA -0.456 54.354 54.840 -0.049 0.000 0.855 116 L CB 0.021 42.044 42.059 -0.059 0.000 1.114 116 L HN -0.028 nan 8.230 nan 0.000 0.485 117 A N 4.303 127.055 122.820 -0.114 0.000 2.350 117 A HA 0.467 4.788 4.320 0.001 0.000 0.293 117 A C -0.156 177.323 177.584 -0.174 0.000 1.231 117 A CA -0.396 51.579 52.037 -0.102 0.000 0.883 117 A CB 0.203 19.176 19.000 -0.046 0.000 1.133 117 A HN 0.442 nan 8.150 nan 0.000 0.533 118 V N 3.409 123.270 119.914 -0.087 0.000 2.407 118 V HA 0.346 4.467 4.120 0.001 0.000 0.278 118 V C 0.547 176.630 176.094 -0.018 0.000 1.037 118 V CA -0.202 62.054 62.300 -0.073 0.000 0.900 118 V CB 1.454 33.259 31.823 -0.030 0.000 0.983 118 V HN 0.874 nan 8.190 nan 0.000 0.459 119 T N 5.708 120.254 114.554 -0.014 0.000 2.767 119 T HA 0.440 4.791 4.350 0.001 0.000 0.284 119 T C -0.575 174.126 174.700 0.001 0.000 0.973 119 T CA -0.075 62.043 62.100 0.030 0.000 0.996 119 T CB 0.603 69.511 68.868 0.067 0.000 0.927 119 T HN 0.422 nan 8.240 nan 0.000 0.456 120 F N 5.901 125.783 119.950 -0.114 0.000 2.411 120 F HA 0.299 4.827 4.527 0.001 0.000 0.355 120 F C 1.294 177.023 175.800 -0.119 0.000 1.117 120 F CA -0.696 57.203 58.000 -0.168 0.000 1.139 120 F CB 0.446 39.385 39.000 -0.103 0.000 1.120 120 F HN 0.712 nan 8.300 nan 0.000 0.493 121 H N 4.271 123.123 119.070 -0.363 0.000 2.277 121 H HA 0.354 4.911 4.556 0.001 0.000 0.301 121 H C 0.526 175.739 175.328 -0.192 0.000 1.655 121 H CA -0.833 55.066 56.048 -0.249 0.000 1.483 121 H CB 0.295 29.914 29.762 -0.239 0.000 1.741 121 H HN 0.494 nan 8.280 nan 0.000 0.712 122 R N -0.369 120.158 120.500 0.045 0.000 2.395 122 R HA -0.046 4.294 4.340 0.001 0.000 0.203 122 R C 1.849 178.122 176.300 -0.045 0.000 1.076 122 R CA 0.628 56.745 56.100 0.028 0.000 1.059 122 R CB -0.428 29.866 30.300 -0.009 0.000 0.860 122 R HN 0.644 nan 8.270 nan 0.000 0.476 123 A N 0.700 123.359 122.820 -0.269 0.000 2.070 123 A HA -0.188 4.133 4.320 0.001 0.000 0.220 123 A C 1.798 179.393 177.584 0.019 0.000 1.159 123 A CA 0.717 52.370 52.037 -0.639 0.000 0.656 123 A CB -0.518 17.813 19.000 -1.116 0.000 0.800 123 A HN 0.392 nan 8.150 nan 0.000 0.453 124 F N 1.425 121.464 119.950 0.150 0.000 2.126 124 F HA -0.205 4.323 4.527 0.002 0.000 0.299 124 F C 1.392 177.239 175.800 0.077 0.000 1.096 124 F CA 2.101 60.226 58.000 0.208 0.000 1.255 124 F CB -0.069 39.055 39.000 0.207 0.000 0.997 124 F HN 0.257 nan 8.300 nan 0.000 0.479 125 D N -0.160 120.310 120.400 0.116 0.000 2.378 125 D HA -0.080 4.561 4.640 0.001 0.000 0.227 125 D C 1.809 178.079 176.300 -0.049 0.000 1.012 125 D CA 0.627 54.635 54.000 0.013 0.000 0.905 125 D CB 0.029 40.898 40.800 0.115 0.000 0.895 125 D HN 0.356 nan 8.370 nan 0.000 0.532 126 M N -0.163 119.413 119.600 -0.039 0.000 2.371 126 M HA 0.067 4.547 4.480 0.001 0.000 0.246 126 M C 0.413 176.679 176.300 -0.057 0.000 1.103 126 M CA -0.166 55.132 55.300 -0.004 0.000 1.010 126 M CB -0.341 32.320 32.600 0.101 0.000 1.457 126 M HN -0.111 nan 8.290 nan 0.000 0.486 127 C N 1.123 120.327 119.300 -0.161 0.000 2.601 127 C HA 0.440 4.900 4.460 0.001 0.000 0.409 127 C C 2.223 177.104 174.990 -0.182 0.000 1.293 127 C CA -0.193 58.717 59.018 -0.181 0.000 2.101 127 C CB 0.763 28.325 27.740 -0.296 0.000 2.639 127 C HN 0.641 nan 8.230 nan 0.000 0.592 128 A N 2.621 125.371 122.820 -0.117 0.000 1.898 128 A HA -0.079 4.242 4.320 0.001 0.000 0.216 128 A C 1.104 178.606 177.584 -0.136 0.000 1.181 128 A CA 1.638 53.615 52.037 -0.100 0.000 0.620 128 A CB -0.198 18.768 19.000 -0.057 0.000 0.819 128 A HN 0.851 nan 8.150 nan 0.000 0.442 129 N N -0.686 117.922 118.700 -0.153 0.000 2.569 129 N HA 0.232 4.972 4.740 0.001 0.000 0.254 129 N C -2.339 173.047 175.510 -0.207 0.000 1.004 129 N CA -1.953 50.976 53.050 -0.202 0.000 0.904 129 N CB 1.818 40.151 38.487 -0.257 0.000 1.165 129 N HN -0.014 nan 8.380 nan 0.000 0.513 130 P HA -0.127 nan 4.420 nan 0.000 0.216 130 P C 1.527 178.825 177.300 -0.002 0.000 1.150 130 P CA 0.895 63.871 63.100 -0.206 0.000 0.837 130 P CB 0.771 32.417 31.700 -0.091 0.000 0.786 131 L N -1.842 119.351 121.223 -0.051 0.000 2.044 131 L HA -0.130 4.211 4.340 0.001 0.000 0.205 131 L C 3.048 179.961 176.870 0.072 0.000 1.075 131 L CA 1.542 56.358 54.840 -0.041 0.000 0.747 131 L CB -1.181 40.900 42.059 0.038 0.000 0.903 131 L HN -0.061 nan 8.230 nan 0.000 0.435 132 Y N -0.102 120.170 120.300 -0.048 0.000 2.274 132 Y HA -0.231 4.319 4.550 0.001 0.000 0.290 132 Y C 2.827 178.684 175.900 -0.072 0.000 1.145 132 Y CA 0.795 58.868 58.100 -0.045 0.000 1.203 132 Y CB -0.287 38.151 38.460 -0.037 0.000 0.984 132 Y HN 0.221 nan 8.280 nan 0.000 0.533 133 T N 0.770 115.372 114.554 0.079 0.000 2.777 133 T HA -0.146 4.204 4.350 0.001 0.000 0.266 133 T C 1.938 176.651 174.700 0.023 0.000 1.040 133 T CA 0.915 63.017 62.100 0.004 0.000 1.141 133 T CB -0.411 68.406 68.868 -0.085 0.000 0.868 133 T HN 0.246 nan 8.240 nan 0.000 0.444 134 L N 1.066 122.328 121.223 0.064 0.000 2.046 134 L HA -0.148 4.193 4.340 0.001 0.000 0.208 134 L C 2.397 179.209 176.870 -0.096 0.000 1.077 134 L CA 1.441 56.248 54.840 -0.055 0.000 0.747 134 L CB -0.738 41.202 42.059 -0.199 0.000 0.896 134 L HN 0.395 nan 8.230 nan 0.000 0.432 135 N N 0.020 118.676 118.700 -0.073 0.000 2.069 135 N HA -0.213 4.528 4.740 0.001 0.000 0.191 135 N C 1.514 176.999 175.510 -0.041 0.000 1.031 135 N CA 1.567 54.605 53.050 -0.021 0.000 0.852 135 N CB -0.238 38.264 38.487 0.024 0.000 1.018 135 N HN 0.431 nan 8.380 nan 0.000 0.423 136 N N 0.774 119.439 118.700 -0.058 0.000 2.120 136 N HA -0.079 4.661 4.740 0.001 0.000 0.188 136 N C 1.662 177.104 175.510 -0.113 0.000 1.024 136 N CA 0.662 53.662 53.050 -0.084 0.000 0.852 136 N CB -0.030 38.397 38.487 -0.100 0.000 1.003 136 N HN 0.166 nan 8.380 nan 0.000 0.424 137 L N 0.598 121.728 121.223 -0.154 0.000 2.093 137 L HA -0.095 4.246 4.340 0.001 0.000 0.208 137 L C 2.565 179.380 176.870 -0.090 0.000 1.085 137 L CA 0.727 55.462 54.840 -0.175 0.000 0.755 137 L CB -0.555 41.369 42.059 -0.225 0.000 0.904 137 L HN 0.218 nan 8.230 nan 0.000 0.435 138 A N 0.277 123.058 122.820 -0.066 0.000 1.898 138 A HA -0.240 4.081 4.320 0.001 0.000 0.216 138 A C 2.200 179.769 177.584 -0.025 0.000 1.181 138 A CA 1.772 53.789 52.037 -0.033 0.000 0.620 138 A CB -0.429 18.564 19.000 -0.012 0.000 0.819 138 A HN 0.401 nan 8.150 nan 0.000 0.442 139 E N 0.326 120.508 120.200 -0.030 0.000 2.153 139 E HA -0.130 4.220 4.350 0.001 0.000 0.194 139 E C 1.671 178.259 176.600 -0.020 0.000 0.988 139 E CA 1.273 57.658 56.400 -0.024 0.000 0.811 139 E CB -0.439 29.243 29.700 -0.030 0.000 0.746 139 E HN 0.599 nan 8.360 nan 0.000 0.466 140 L N -1.199 120.008 121.223 -0.028 0.000 2.313 140 L HA 0.148 4.488 4.340 0.001 0.000 0.214 140 L C 1.601 178.468 176.870 -0.005 0.000 1.119 140 L CA 0.635 55.467 54.840 -0.014 0.000 0.809 140 L CB -0.150 41.899 42.059 -0.017 0.000 0.933 140 L HN 0.488 nan 8.230 nan 0.000 0.449 141 G N -0.097 108.696 108.800 -0.011 0.000 2.134 141 G HA2 -0.207 3.753 3.960 0.001 0.000 0.209 141 G HA3 -0.207 3.753 3.960 0.001 0.000 0.209 141 G C 0.258 175.156 174.900 -0.004 0.000 0.993 141 G CA -0.609 44.487 45.100 -0.006 0.000 0.669 141 G HN 0.081 nan 8.290 nan 0.000 0.519 142 I N 1.248 121.812 120.570 -0.009 0.000 2.683 142 I HA 0.221 4.391 4.170 0.001 0.000 0.286 142 I C 1.897 178.012 176.117 -0.005 0.000 1.175 142 I CA 1.089 62.389 61.300 0.001 0.000 1.429 142 I CB 0.796 38.793 38.000 -0.005 0.000 1.371 142 I HN 0.287 nan 8.210 nan 0.000 0.569 143 A N 8.314 131.136 122.820 0.004 0.000 1.898 143 A HA -0.008 4.312 4.320 0.001 0.000 0.214 143 A C 0.951 178.538 177.584 0.006 0.000 1.183 143 A CA 0.889 52.931 52.037 0.008 0.000 0.622 143 A CB 0.200 19.210 19.000 0.017 0.000 0.824 143 A HN 0.830 nan 8.150 nan 0.000 0.444 144 R N -2.865 117.640 120.500 0.008 0.000 2.734 144 R HA 0.716 5.056 4.340 0.001 0.000 0.271 144 R C -1.854 174.433 176.300 -0.021 0.000 1.021 144 R CA -0.635 55.459 56.100 -0.011 0.000 0.893 144 R CB 1.552 31.860 30.300 0.014 0.000 1.244 144 R HN 0.176 nan 8.270 nan 0.000 0.464 145 V N 1.951 121.814 119.914 -0.085 0.000 2.638 145 V HA 0.478 4.598 4.120 0.001 0.000 0.306 145 V C -1.454 174.549 176.094 -0.152 0.000 1.052 145 V CA -1.058 61.168 62.300 -0.123 0.000 0.885 145 V CB 1.919 33.540 31.823 -0.337 0.000 0.999 145 V HN 0.688 nan 8.190 nan 0.000 0.424 146 L N 6.436 127.604 121.223 -0.092 0.000 2.265 146 L HA 0.824 5.165 4.340 0.001 0.000 0.288 146 L C -0.060 176.764 176.870 -0.076 0.000 1.058 146 L CA 1.080 55.851 54.840 -0.115 0.000 0.809 146 L CB 1.213 43.178 42.059 -0.157 0.000 1.179 146 L HN 0.925 nan 8.230 nan 0.000 0.429 147 T N 1.532 116.041 114.554 -0.074 0.000 2.894 147 T HA 0.440 4.791 4.350 0.001 0.000 0.309 147 T C 0.272 175.008 174.700 0.060 0.000 1.208 147 T CA 0.058 62.184 62.100 0.043 0.000 1.016 147 T CB 1.375 70.252 68.868 0.015 0.000 1.192 147 T HN 0.652 nan 8.240 nan 0.000 0.491 148 S N 1.245 117.016 115.700 0.117 0.000 2.575 148 S HA 0.450 4.921 4.470 0.001 0.000 0.237 148 S C 1.539 176.220 174.600 0.136 0.000 0.975 148 S CA 0.409 58.676 58.200 0.111 0.000 0.960 148 S CB -0.083 63.174 63.200 0.095 0.000 0.822 148 S HN 1.998 nan 8.310 nan 0.000 0.472 149 G N 1.786 110.685 108.800 0.164 0.000 2.160 149 G HA2 -0.317 3.643 3.960 0.001 0.000 0.251 149 G HA3 -0.317 3.643 3.960 0.001 0.000 0.251 149 G C 0.263 175.238 174.900 0.126 0.000 1.008 149 G CA 0.082 45.276 45.100 0.156 0.000 0.724 149 G HN 0.670 nan 8.290 nan 0.000 0.514 150 Q N -2.391 117.489 119.800 0.133 0.000 2.494 150 Q HA -0.190 4.150 4.340 0.001 0.000 0.272 150 Q C 0.523 176.552 176.000 0.049 0.000 1.145 150 Q CA 1.727 57.571 55.803 0.067 0.000 0.943 150 Q CB -0.746 27.997 28.738 0.009 0.000 1.338 150 Q HN 0.633 nan 8.270 nan 0.000 0.492 151 K N -1.090 119.348 120.400 0.064 0.000 2.346 151 K HA 0.442 4.763 4.320 0.001 0.000 0.238 151 K C 1.037 177.670 176.600 0.056 0.000 1.039 151 K CA -0.579 55.739 56.287 0.051 0.000 0.861 151 K CB 1.081 33.612 32.500 0.051 0.000 1.278 151 K HN -0.128 nan 8.250 nan 0.000 0.460 152 S N 0.690 116.418 115.700 0.048 0.000 2.400 152 S HA -0.133 4.338 4.470 0.001 0.000 0.232 152 S C 0.449 175.087 174.600 0.063 0.000 1.025 152 S CA 1.427 59.656 58.200 0.050 0.000 0.993 152 S CB -0.246 62.978 63.200 0.041 0.000 0.808 152 S HN 0.657 nan 8.310 nan 0.000 0.478 153 D N -1.721 118.724 120.400 0.074 0.000 2.661 153 D HA 0.502 5.143 4.640 0.001 0.000 0.228 153 D C 0.445 176.822 176.300 0.129 0.000 1.183 153 D CA -0.325 53.734 54.000 0.098 0.000 0.844 153 D CB 1.784 42.644 40.800 0.100 0.000 1.555 153 D HN -0.022 nan 8.370 nan 0.000 0.453 154 A N 1.102 124.026 122.820 0.173 0.000 1.978 154 A HA -0.154 4.166 4.320 0.001 0.000 0.220 154 A C 2.006 179.813 177.584 0.371 0.000 1.170 154 A CA 0.927 53.126 52.037 0.270 0.000 0.636 154 A CB -0.556 18.570 19.000 0.210 0.000 0.810 154 A HN 0.591 nan 8.150 nan 0.000 0.448 155 L N -0.135 121.291 121.223 0.339 0.000 2.017 155 L HA -0.199 4.141 4.340 0.001 0.000 0.208 155 L C 2.330 179.180 176.870 -0.035 0.000 1.073 155 L CA 2.362 57.227 54.840 0.041 0.000 0.745 155 L CB -1.305 40.755 42.059 0.002 0.000 0.894 155 L HN 0.535 nan 8.230 nan 0.000 0.432 156 Q N -0.746 119.066 119.800 0.020 0.000 2.226 156 Q HA -0.121 4.220 4.340 0.001 0.000 0.204 156 Q C 1.572 177.579 176.000 0.012 0.000 0.975 156 Q CA 1.310 57.113 55.803 -0.000 0.000 0.866 156 Q CB -0.212 28.538 28.738 0.019 0.000 0.915 156 Q HN 0.655 nan 8.270 nan 0.000 0.440 157 G N -0.158 108.674 108.800 0.053 0.000 3.371 157 G HA2 0.038 3.998 3.960 0.001 0.000 0.248 157 G HA3 0.038 3.998 3.960 0.001 0.000 0.248 157 G C 0.983 175.923 174.900 0.067 0.000 1.161 157 G CA -0.212 44.926 45.100 0.064 0.000 0.796 157 G HN 0.139 nan 8.290 nan 0.000 0.539 158 L N 1.961 123.198 121.223 0.024 0.000 2.083 158 L HA -0.067 4.273 4.340 0.001 0.000 0.209 158 L C 2.980 179.848 176.870 -0.004 0.000 1.083 158 L CA 2.443 57.280 54.840 -0.006 0.000 0.752 158 L CB -0.595 41.352 42.059 -0.187 0.000 0.899 158 L HN 0.304 nan 8.230 nan 0.000 0.433 159 S N -1.070 114.619 115.700 -0.018 0.000 2.382 159 S HA -0.250 4.220 4.470 0.001 0.000 0.228 159 S C 2.118 176.730 174.600 0.021 0.000 1.027 159 S CA 1.275 59.471 58.200 -0.006 0.000 0.991 159 S CB -0.483 62.709 63.200 -0.013 0.000 0.823 159 S HN 0.406 nan 8.310 nan 0.000 0.469 160 K N 1.710 122.131 120.400 0.034 0.000 2.057 160 K HA 0.189 4.510 4.320 0.001 0.000 0.206 160 K C 1.893 178.536 176.600 0.072 0.000 1.050 160 K CA 1.403 57.721 56.287 0.053 0.000 0.935 160 K CB -0.840 31.697 32.500 0.062 0.000 0.715 160 K HN 0.532 nan 8.250 nan 0.000 0.439 161 I N 0.294 120.912 120.570 0.080 0.000 2.208 161 I HA -0.308 3.863 4.170 0.001 0.000 0.245 161 I C 2.331 178.490 176.117 0.069 0.000 1.097 161 I CA 1.422 62.774 61.300 0.086 0.000 1.363 161 I CB -0.205 37.865 38.000 0.117 0.000 1.051 161 I HN 0.237 nan 8.210 nan 0.000 0.413 162 M N -0.240 119.394 119.600 0.056 0.000 2.229 162 M HA -0.207 4.274 4.480 0.001 0.000 0.264 162 M C 2.098 178.429 176.300 0.052 0.000 1.063 162 M CA 1.713 57.042 55.300 0.048 0.000 1.114 162 M CB -0.351 32.268 32.600 0.032 0.000 1.387 162 M HN 0.200 nan 8.290 nan 0.000 0.420 163 E N 0.461 120.694 120.200 0.054 0.000 2.047 163 E HA -0.151 4.200 4.350 0.001 0.000 0.191 163 E C 2.017 178.671 176.600 0.089 0.000 0.987 163 E CA 1.079 57.517 56.400 0.063 0.000 0.799 163 E CB -0.145 29.589 29.700 0.058 0.000 0.752 163 E HN 0.483 nan 8.360 nan 0.000 0.449 164 L N 0.752 122.029 121.223 0.090 0.000 2.042 164 L HA -0.206 4.134 4.340 0.001 0.000 0.210 164 L C 2.476 179.401 176.870 0.092 0.000 1.076 164 L CA 1.003 55.900 54.840 0.095 0.000 0.749 164 L CB -0.495 41.607 42.059 0.071 0.000 0.893 164 L HN 0.184 nan 8.230 nan 0.000 0.432 165 I N 0.258 120.869 120.570 0.068 0.000 2.335 165 I HA -0.260 3.910 4.170 0.001 0.000 0.251 165 I C 2.514 178.676 176.117 0.074 0.000 1.129 165 I CA 1.080 62.415 61.300 0.059 0.000 1.402 165 I CB -0.373 37.657 38.000 0.049 0.000 1.069 165 I HN 0.206 nan 8.210 nan 0.000 0.424 166 A N -1.009 121.859 122.820 0.080 0.000 2.235 166 A HA -0.111 4.209 4.320 0.001 0.000 0.208 166 A C 1.045 178.673 177.584 0.072 0.000 1.172 166 A CA 0.333 52.408 52.037 0.063 0.000 0.786 166 A CB -0.725 18.302 19.000 0.044 0.000 0.804 166 A HN 0.347 nan 8.150 nan 0.000 0.479 167 H N 1.109 120.193 119.070 0.023 0.000 2.800 167 H HA 0.227 4.783 4.556 0.001 0.000 0.291 167 H C 0.470 175.810 175.328 0.019 0.000 1.076 167 H CA -0.114 55.950 56.048 0.027 0.000 1.452 167 H CB 0.257 30.041 29.762 0.036 0.000 1.461 167 H HN 0.422 nan 8.280 nan 0.000 0.488 168 R N 3.128 123.639 120.500 0.019 0.000 2.738 168 R HA -0.040 4.301 4.340 0.001 0.000 0.268 168 R C -0.309 176.071 176.300 0.135 0.000 1.062 168 R CA 0.179 56.312 56.100 0.054 0.000 1.158 168 R CB 0.260 30.553 30.300 -0.012 0.000 1.046 168 R HN 0.883 nan 8.270 nan 0.000 0.493 169 D N 0.202 120.652 120.400 0.083 0.000 2.904 169 D HA -0.217 4.423 4.640 0.001 0.000 0.231 169 D C -1.931 174.425 176.300 0.093 0.000 1.185 169 D CA 1.336 55.381 54.000 0.074 0.000 0.783 169 D CB -0.643 40.195 40.800 0.063 0.000 0.961 169 D HN 0.730 nan 8.370 nan 0.000 0.409 170 A N 1.647 124.507 122.820 0.066 0.000 2.594 170 A HA 0.842 5.162 4.320 0.001 0.000 0.291 170 A C -2.554 175.024 177.584 -0.010 0.000 1.105 170 A CA -1.008 51.041 52.037 0.020 0.000 0.694 170 A CB 1.445 20.457 19.000 0.020 0.000 1.291 170 A HN 0.195 nan 8.150 nan 0.000 0.410 171 P HA 0.358 nan 4.420 nan 0.000 0.272 171 P C -0.383 176.888 177.300 -0.049 0.000 1.240 171 P CA -0.146 62.926 63.100 -0.046 0.000 0.791 171 P CB 0.397 32.055 31.700 -0.070 0.000 0.978 172 I N 0.814 121.364 120.570 -0.033 0.000 2.710 172 I HA -0.005 4.166 4.170 0.001 0.000 0.286 172 I C 0.826 176.907 176.117 -0.061 0.000 1.181 172 I CA 0.029 61.312 61.300 -0.028 0.000 1.430 172 I CB -0.013 37.982 38.000 -0.008 0.000 1.367 172 I HN 0.094 nan 8.210 nan 0.000 0.577 173 I N 7.299 127.834 120.570 -0.058 0.000 2.312 173 I HA 0.244 4.415 4.170 0.001 0.000 0.291 173 I C 0.006 176.088 176.117 -0.058 0.000 1.031 173 I CA -0.096 61.151 61.300 -0.089 0.000 1.293 173 I CB 0.868 38.829 38.000 -0.064 0.000 1.403 173 I HN 0.621 nan 8.210 nan 0.000 0.484 174 M N 6.373 125.926 119.600 -0.078 0.000 2.114 174 M HA 0.614 5.094 4.480 0.001 0.000 0.332 174 M C -0.416 175.840 176.300 -0.074 0.000 1.014 174 M CA -0.525 54.741 55.300 -0.057 0.000 0.956 174 M CB 1.386 33.961 32.600 -0.042 0.000 1.551 174 M HN 0.656 nan 8.290 nan 0.000 0.427 175 A N 3.824 126.596 122.820 -0.080 0.000 2.409 175 A HA 0.722 5.043 4.320 0.001 0.000 0.262 175 A C 0.160 177.642 177.584 -0.170 0.000 1.113 175 A CA 0.049 52.011 52.037 -0.125 0.000 0.790 175 A CB 0.060 18.938 19.000 -0.203 0.000 1.046 175 A HN 0.986 nan 8.150 nan 0.000 0.496 176 G N -0.368 108.364 108.800 -0.114 0.000 2.704 176 G HA2 0.794 4.754 3.960 0.001 0.000 0.293 176 G HA3 0.794 4.754 3.960 0.001 0.000 0.293 176 G C -0.425 174.471 174.900 -0.005 0.000 1.421 176 G CA 0.129 45.199 45.100 -0.049 0.000 0.870 176 G HN 2.392 nan 8.290 nan 0.000 0.492 177 A N -0.779 122.076 122.820 0.058 0.000 2.438 177 A HA 0.487 4.808 4.320 0.001 0.000 0.674 177 A C 1.364 178.994 177.584 0.077 0.000 0.217 177 A CA 1.072 53.154 52.037 0.074 0.000 0.135 177 A CB -1.230 17.809 19.000 0.065 0.000 3.898 177 A HN 2.992 nan 8.150 nan 0.000 0.540 178 G N -0.488 108.363 108.800 0.085 0.000 2.176 178 G HA2 0.053 4.013 3.960 0.001 0.000 0.253 178 G HA3 0.053 4.013 3.960 0.001 0.000 0.253 178 G C 0.571 175.526 174.900 0.091 0.000 0.979 178 G CA 0.454 45.612 45.100 0.096 0.000 0.641 178 G HN 2.080 nan 8.290 nan 0.000 0.530 179 V N 2.210 122.131 119.914 0.012 0.000 2.521 179 V HA 0.604 4.724 4.120 0.001 0.000 0.286 179 V C 0.866 176.966 176.094 0.011 0.000 1.034 179 V CA 0.849 63.116 62.300 -0.056 0.000 1.045 179 V CB 0.707 32.349 31.823 -0.301 0.000 0.974 179 V HN 0.851 nan 8.190 nan 0.000 0.480 180 R N 3.968 124.510 120.500 0.070 0.000 2.766 180 R HA 0.777 5.118 4.340 0.001 0.000 0.270 180 R C 0.815 177.166 176.300 0.086 0.000 1.035 180 R CA -0.271 55.868 56.100 0.064 0.000 0.911 180 R CB 1.288 31.634 30.300 0.077 0.000 1.243 180 R HN 0.426 nan 8.270 nan 0.000 0.460 181 A N 0.806 123.667 122.820 0.068 0.000 1.917 181 A HA -0.228 4.093 4.320 0.001 0.000 0.219 181 A C 1.644 179.298 177.584 0.117 0.000 1.182 181 A CA 2.104 54.187 52.037 0.077 0.000 0.633 181 A CB -0.823 18.209 19.000 0.052 0.000 0.819 181 A HN 0.816 nan 8.150 nan 0.000 0.448 182 E N 0.545 120.816 120.200 0.119 0.000 2.118 182 E HA -0.192 4.158 4.350 0.001 0.000 0.195 182 E C 1.403 178.136 176.600 0.220 0.000 0.992 182 E CA 1.674 58.163 56.400 0.148 0.000 0.804 182 E CB -0.283 29.492 29.700 0.124 0.000 0.741 182 E HN 0.952 nan 8.360 nan 0.000 0.458 183 N N -0.573 118.248 118.700 0.202 0.000 2.184 183 N HA 0.039 4.780 4.740 0.001 0.000 0.206 183 N C 1.291 176.877 175.510 0.126 0.000 1.151 183 N CA -0.073 53.079 53.050 0.170 0.000 0.878 183 N CB -0.324 38.327 38.487 0.273 0.000 1.014 183 N HN 0.090 nan 8.380 nan 0.000 0.512 184 L N 0.984 122.327 121.223 0.199 0.000 2.043 184 L HA -0.279 4.062 4.340 0.001 0.000 0.212 184 L C 2.324 179.263 176.870 0.114 0.000 1.075 184 L CA 2.359 57.338 54.840 0.232 0.000 0.752 184 L CB -0.502 41.634 42.059 0.129 0.000 0.891 184 L HN 0.460 nan 8.230 nan 0.000 0.432 185 H N -2.913 116.151 119.070 -0.011 0.000 2.426 185 H HA -0.227 4.329 4.556 0.001 0.000 0.298 185 H C 2.094 177.338 175.328 -0.140 0.000 1.107 185 H CA 1.746 57.727 56.048 -0.112 0.000 1.298 185 H CB -0.538 29.135 29.762 -0.149 0.000 1.377 185 H HN 0.418 nan 8.280 nan 0.000 0.519 186 H N 0.001 118.679 119.070 -0.653 0.000 2.353 186 H HA -0.094 4.463 4.556 0.001 0.000 0.300 186 H C 1.764 176.829 175.328 -0.437 0.000 1.090 186 H CA 1.620 57.328 56.048 -0.566 0.000 1.327 186 H CB -0.408 28.893 29.762 -0.767 0.000 1.383 186 H HN 0.469 nan 8.280 nan 0.000 0.508 187 F N 0.546 120.476 119.950 -0.033 0.000 2.206 187 F HA -0.084 4.443 4.527 0.000 0.000 0.298 187 F C 2.644 178.399 175.800 -0.075 0.000 1.090 187 F CA 0.415 58.394 58.000 -0.035 0.000 1.323 187 F CB -0.502 38.479 39.000 -0.032 0.000 1.028 187 F HN -0.009 nan 8.300 nan 0.000 0.492 188 L N -0.286 120.935 121.223 -0.004 0.000 2.027 188 L HA -0.200 4.141 4.340 0.001 0.000 0.206 188 L C 2.007 178.792 176.870 -0.141 0.000 1.074 188 L CA 1.214 55.906 54.840 -0.247 0.000 0.745 188 L CB -0.708 40.898 42.059 -0.756 0.000 0.898 188 L HN 0.063 nan 8.230 nan 0.000 0.433 189 D N 0.463 120.842 120.400 -0.035 0.000 2.178 189 D HA -0.141 4.499 4.640 0.001 0.000 0.201 189 D C 2.169 178.517 176.300 0.080 0.000 0.980 189 D CA 1.431 55.502 54.000 0.118 0.000 0.842 189 D CB 0.036 40.912 40.800 0.126 0.000 0.948 189 D HN 0.302 nan 8.370 nan 0.000 0.472 190 A N -0.195 122.647 122.820 0.036 0.000 2.119 190 A HA 0.264 4.584 4.320 0.001 0.000 0.217 190 A C 1.832 179.450 177.584 0.057 0.000 1.153 190 A CA 1.550 53.607 52.037 0.034 0.000 0.692 190 A CB -0.237 18.767 19.000 0.006 0.000 0.799 190 A HN 0.303 nan 8.150 nan 0.000 0.458 191 G N -1.831 107.010 108.800 0.068 0.000 2.134 191 G HA2 -0.151 3.809 3.960 0.001 0.000 0.209 191 G HA3 -0.151 3.809 3.960 0.001 0.000 0.209 191 G C 0.080 175.020 174.900 0.067 0.000 0.993 191 G CA -0.040 45.103 45.100 0.072 0.000 0.669 191 G HN 0.768 nan 8.290 nan 0.000 0.519 192 V N 1.493 121.455 119.914 0.080 0.000 2.585 192 V HA 0.219 4.339 4.120 0.001 0.000 0.296 192 V C 2.006 178.130 176.094 0.051 0.000 1.035 192 V CA 0.453 62.801 62.300 0.081 0.000 1.084 192 V CB 1.305 33.212 31.823 0.140 0.000 0.953 192 V HN 0.314 nan 8.190 nan 0.000 0.483 193 L N 3.165 124.409 121.223 0.035 0.000 2.209 193 L HA 0.183 4.523 4.340 0.001 0.000 0.207 193 L C 0.782 177.660 176.870 0.012 0.000 1.094 193 L CA 1.072 55.927 54.840 0.025 0.000 0.790 193 L CB -0.011 42.061 42.059 0.021 0.000 0.932 193 L HN 0.693 nan 8.230 nan 0.000 0.447 194 E N -0.833 119.368 120.200 0.002 0.000 2.331 194 E HA 0.491 4.841 4.350 0.001 0.000 0.275 194 E C -1.485 175.094 176.600 -0.034 0.000 0.895 194 E CA -0.381 56.011 56.400 -0.013 0.000 0.753 194 E CB 3.527 33.221 29.700 -0.010 0.000 1.216 194 E HN -0.219 nan 8.360 nan 0.000 0.434 195 V N 2.106 121.991 119.914 -0.049 0.000 2.914 195 V HA 0.425 4.545 4.120 0.001 0.000 0.314 195 V C -1.430 174.644 176.094 -0.034 0.000 1.084 195 V CA -0.449 61.793 62.300 -0.098 0.000 0.963 195 V CB 2.007 33.733 31.823 -0.162 0.000 1.025 195 V HN 0.773 nan 8.190 nan 0.000 0.432 196 H N 3.846 122.821 119.070 -0.157 0.000 2.589 196 H HA 0.720 5.276 4.556 0.001 0.000 0.351 196 H C -1.416 173.850 175.328 -0.104 0.000 1.074 196 H CA -0.044 55.939 56.048 -0.109 0.000 1.203 196 H CB 1.967 31.678 29.762 -0.084 0.000 1.558 196 H HN 0.710 nan 8.280 nan 0.000 0.522 197 S N 2.317 117.761 115.700 -0.427 0.000 2.536 197 S HA 0.222 4.692 4.470 0.001 0.000 0.271 197 S C 0.724 175.146 174.600 -0.296 0.000 1.134 197 S CA -0.049 57.997 58.200 -0.256 0.000 0.897 197 S CB 1.237 64.361 63.200 -0.127 0.000 1.094 197 S HN 0.749 nan 8.310 nan 0.000 0.473 198 S N 3.161 118.794 115.700 -0.112 0.000 2.446 198 S HA 0.252 4.722 4.470 0.001 0.000 0.225 198 S C 1.330 175.946 174.600 0.026 0.000 1.016 198 S CA 0.596 58.803 58.200 0.011 0.000 0.943 198 S CB -0.659 62.660 63.200 0.198 0.000 0.786 198 S HN 2.135 nan 8.310 nan 0.000 0.508 199 A N 0.873 123.694 122.820 0.001 0.000 2.550 199 A HA 0.099 4.420 4.320 0.001 0.000 0.298 199 A C 0.753 178.304 177.584 -0.054 0.000 1.485 199 A CA 0.880 52.905 52.037 -0.019 0.000 0.780 199 A CB -1.901 17.071 19.000 -0.046 0.000 1.045 199 A HN 1.229 nan 8.150 nan 0.000 0.423 200 G N -2.263 106.510 108.800 -0.044 0.000 3.042 200 G HA2 1.068 5.029 3.960 0.001 0.000 0.278 200 G HA3 1.068 5.029 3.960 0.001 0.000 0.278 200 G C -0.448 174.261 174.900 -0.318 0.000 1.371 200 G CA -0.048 44.861 45.100 -0.319 0.000 1.009 200 G HN 2.080 nan 8.290 nan 0.000 0.523 201 A N -1.734 120.689 122.820 -0.662 0.000 2.601 201 A HA 0.620 4.940 4.320 0.001 0.000 0.291 201 A C -2.290 175.036 177.584 -0.430 0.000 1.075 201 A CA -0.783 51.083 52.037 -0.284 0.000 0.671 201 A CB 0.603 19.547 19.000 -0.093 0.000 1.277 201 A HN 0.634 nan 8.150 nan 0.000 0.417 202 W N 1.308 122.608 121.300 -0.000 0.000 2.322 202 W HA 0.560 5.221 4.660 0.001 0.000 0.307 202 W C 0.722 177.240 176.519 -0.002 0.000 1.220 202 W CA 0.395 57.768 57.345 0.048 0.000 1.210 202 W CB 1.103 30.633 29.460 0.116 0.000 1.223 202 W HN 0.791 nan 8.180 nan 0.000 0.511 203 Q N 2.751 122.647 119.800 0.160 0.000 2.245 203 Q HA 0.665 5.006 4.340 0.001 0.000 0.256 203 Q C -0.204 175.889 176.000 0.155 0.000 0.942 203 Q CA -0.692 55.172 55.803 0.102 0.000 0.896 203 Q CB 1.450 30.199 28.738 0.018 0.000 1.272 203 Q HN 0.591 nan 8.270 nan 0.000 0.442 204 A N 2.566 125.457 122.820 0.118 0.000 2.425 204 A HA 0.250 4.570 4.320 0.001 0.000 0.249 204 A C 0.017 177.675 177.584 0.124 0.000 1.084 204 A CA -0.089 52.022 52.037 0.123 0.000 0.781 204 A CB 0.816 19.868 19.000 0.087 0.000 1.019 204 A HN 0.735 nan 8.150 nan 0.000 0.490 205 S N 2.133 117.931 115.700 0.164 0.000 2.564 205 S HA 0.328 4.798 4.470 0.001 0.000 0.278 205 S C -1.006 173.681 174.600 0.145 0.000 1.333 205 S CA -0.764 57.538 58.200 0.170 0.000 1.048 205 S CB 0.466 63.824 63.200 0.263 0.000 0.900 205 S HN 0.589 nan 8.310 nan 0.000 0.505 206 P HA 0.066 nan 4.420 nan 0.000 0.249 206 P C -0.074 177.292 177.300 0.110 0.000 1.229 206 P CA 0.007 63.162 63.100 0.092 0.000 0.788 206 P CB 0.071 31.812 31.700 0.069 0.000 1.072 207 M N 0.714 120.416 119.600 0.170 0.000 2.290 207 M HA -0.006 4.474 4.480 0.001 0.000 0.356 207 M C 1.475 177.854 176.300 0.132 0.000 1.448 207 M CA 0.957 56.379 55.300 0.202 0.000 0.993 207 M CB -0.127 32.708 32.600 0.392 0.000 1.934 207 M HN 0.014 nan 8.290 nan 0.000 0.461 208 R N 2.256 122.832 120.500 0.126 0.000 2.308 208 R HA 0.087 4.427 4.340 0.001 0.000 0.202 208 R C -0.394 175.974 176.300 0.113 0.000 0.898 208 R CA 0.218 56.371 56.100 0.088 0.000 1.046 208 R CB 0.492 30.842 30.300 0.083 0.000 1.026 208 R HN 0.557 nan 8.270 nan 0.000 0.512 209 Y N 1.485 121.804 120.300 0.032 0.000 2.328 209 Y HA 0.414 4.964 4.550 0.001 0.000 0.336 209 Y C -0.570 175.352 175.900 0.037 0.000 0.960 209 Y CA -0.791 57.324 58.100 0.025 0.000 1.134 209 Y CB 0.841 39.325 38.460 0.041 0.000 1.166 209 Y HN -0.214 nan 8.280 nan 0.000 0.464 224 E N 2.248 122.474 120.200 0.044 0.000 2.538 224 E HA 0.092 4.443 4.350 0.001 0.000 0.207 224 E C -0.301 176.078 176.600 -0.370 0.000 1.002 224 E CA 0.004 56.322 56.400 -0.137 0.000 0.952 224 E CB 0.685 30.268 29.700 -0.195 0.000 1.031 224 E HN 0.442 nan 8.360 nan 0.000 0.476 225 Y N 0.752 121.064 120.300 0.019 0.000 2.470 225 Y HA 0.247 4.798 4.550 0.001 0.000 0.352 225 Y C -0.090 175.850 175.900 0.067 0.000 0.967 225 Y CA -0.718 57.406 58.100 0.040 0.000 1.121 225 Y CB 0.699 39.172 38.460 0.022 0.000 1.149 225 Y HN -0.138 nan 8.280 nan 0.000 0.641 226 S N -0.194 115.615 115.700 0.182 0.000 2.542 226 S HA 0.867 5.338 4.470 0.001 0.000 0.276 226 S C -1.167 173.654 174.600 0.369 0.000 1.148 226 S CA -1.144 57.214 58.200 0.264 0.000 0.886 226 S CB 2.210 65.568 63.200 0.263 0.000 1.109 226 S HN 0.267 nan 8.310 nan 0.000 0.458 227 R N 0.636 121.331 120.500 0.325 0.000 2.740 227 R HA 0.589 4.930 4.340 0.001 0.000 0.282 227 R C -1.745 174.536 176.300 -0.032 0.000 0.969 227 R CA -0.709 55.505 56.100 0.190 0.000 0.918 227 R CB 0.857 31.196 30.300 0.065 0.000 1.175 227 R HN 0.735 nan 8.270 nan 0.000 0.464 228 Y N 3.831 123.792 120.300 -0.565 0.000 2.367 228 Y HA 0.491 5.041 4.550 0.001 0.000 0.342 228 Y C -0.255 175.386 175.900 -0.431 0.000 0.979 228 Y CA -0.763 56.764 58.100 -0.954 0.000 1.161 228 Y CB 0.469 38.003 38.460 -1.543 0.000 1.155 228 Y HN 0.579 nan 8.280 nan 0.000 0.503 229 I N 3.926 124.033 120.570 -0.773 0.000 3.002 229 I HA 0.731 4.902 4.170 0.001 0.000 0.310 229 I C -1.412 174.392 176.117 -0.522 0.000 1.087 229 I CA -1.365 59.663 61.300 -0.453 0.000 1.017 229 I CB 1.836 39.684 38.000 -0.253 0.000 1.226 229 I HN 0.352 nan 8.210 nan 0.000 0.443 230 V N 2.005 121.757 119.914 -0.270 0.000 2.644 230 V HA 0.282 4.402 4.120 0.001 0.000 0.295 230 V C -0.540 175.460 176.094 -0.157 0.000 1.053 230 V CA -0.079 62.099 62.300 -0.202 0.000 0.987 230 V CB 1.461 33.221 31.823 -0.105 0.000 1.006 230 V HN 0.873 nan 8.190 nan 0.000 0.472 231 D N 4.308 124.630 120.400 -0.130 0.000 2.456 231 D HA 0.300 4.940 4.640 0.001 0.000 0.219 231 D C 1.078 177.341 176.300 -0.061 0.000 1.126 231 D CA 0.471 54.419 54.000 -0.088 0.000 0.890 231 D CB 1.269 42.026 40.800 -0.072 0.000 1.025 231 D HN 0.705 nan 8.370 nan 0.000 0.511 232 G N 2.965 111.733 108.800 -0.054 0.000 2.450 232 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 232 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 232 G C 1.389 176.271 174.900 -0.030 0.000 1.130 232 G CA 0.921 45.997 45.100 -0.040 0.000 0.760 232 G HN 0.575 nan 8.290 nan 0.000 0.557 233 A N 0.991 123.795 122.820 -0.027 0.000 1.930 233 A HA 0.352 4.672 4.320 0.001 0.000 0.217 233 A C 2.776 180.351 177.584 -0.014 0.000 1.175 233 A CA 2.006 54.033 52.037 -0.017 0.000 0.627 233 A CB -0.604 18.388 19.000 -0.014 0.000 0.815 233 A HN 0.709 nan 8.150 nan 0.000 0.443 234 A N -0.522 122.287 122.820 -0.019 0.000 1.930 234 A HA 0.060 4.380 4.320 0.001 0.000 0.217 234 A C 2.194 179.768 177.584 -0.017 0.000 1.175 234 A CA 1.613 53.642 52.037 -0.013 0.000 0.627 234 A CB -0.792 18.198 19.000 -0.016 0.000 0.815 234 A HN 0.344 nan 8.150 nan 0.000 0.443 235 V N -0.044 119.854 119.914 -0.027 0.000 2.295 235 V HA -0.251 3.869 4.120 0.001 0.000 0.246 235 V C 3.066 179.148 176.094 -0.020 0.000 1.049 235 V CA 1.957 64.238 62.300 -0.031 0.000 1.024 235 V CB -1.288 30.512 31.823 -0.039 0.000 0.648 235 V HN 0.600 nan 8.190 nan 0.000 0.447 236 A N -0.417 122.394 122.820 -0.016 0.000 1.902 236 A HA -0.292 4.028 4.320 0.001 0.000 0.217 236 A C 2.293 179.876 177.584 -0.002 0.000 1.181 236 A CA 2.100 54.131 52.037 -0.010 0.000 0.623 236 A CB -0.553 18.442 19.000 -0.009 0.000 0.818 236 A HN 0.639 nan 8.150 nan 0.000 0.443 237 E N -0.661 119.539 120.200 -0.000 0.000 2.077 237 E HA -0.203 4.148 4.350 0.001 0.000 0.193 237 E C 2.064 178.673 176.600 0.014 0.000 0.989 237 E CA 1.466 57.871 56.400 0.008 0.000 0.800 237 E CB -0.201 29.505 29.700 0.011 0.000 0.746 237 E HN 0.665 nan 8.360 nan 0.000 0.452 238 M N 0.165 119.771 119.600 0.009 0.000 2.132 238 M HA -0.140 4.340 4.480 0.001 0.000 0.263 238 M C 2.347 178.653 176.300 0.010 0.000 1.065 238 M CA 1.216 56.524 55.300 0.012 0.000 1.122 238 M CB -0.088 32.511 32.600 -0.002 0.000 1.365 238 M HN -0.092 nan 8.290 nan 0.000 0.411 239 K N 0.727 121.129 120.400 0.002 0.000 2.097 239 K HA -0.063 4.257 4.320 0.001 0.000 0.206 239 K C 1.817 178.426 176.600 0.016 0.000 1.049 239 K CA 1.755 58.044 56.287 0.004 0.000 0.933 239 K CB -0.956 31.542 32.500 -0.003 0.000 0.717 239 K HN 0.309 nan 8.250 nan 0.000 0.442 240 G N 0.752 109.562 108.800 0.016 0.000 2.418 240 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 240 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 240 G C 1.630 176.551 174.900 0.035 0.000 1.158 240 G CA 1.028 46.141 45.100 0.021 0.000 0.771 240 G HN 0.339 nan 8.290 nan 0.000 0.545 241 I N 0.508 121.101 120.570 0.040 0.000 2.226 241 I HA -0.154 4.017 4.170 0.001 0.000 0.245 241 I C 2.647 178.812 176.117 0.081 0.000 1.100 241 I CA 0.825 62.161 61.300 0.059 0.000 1.374 241 I CB -0.158 37.879 38.000 0.060 0.000 1.057 241 I HN 0.167 nan 8.210 nan 0.000 0.413 242 I N 0.456 121.061 120.570 0.058 0.000 2.252 242 I HA -0.261 3.909 4.170 0.001 0.000 0.245 242 I C 2.433 178.606 176.117 0.094 0.000 1.102 242 I CA 1.449 62.788 61.300 0.065 0.000 1.385 242 I CB -0.356 37.663 38.000 0.031 0.000 1.064 242 I HN 0.248 nan 8.210 nan 0.000 0.414 243 E N 0.677 120.916 120.200 0.064 0.000 2.051 243 E HA -0.209 4.142 4.350 0.001 0.000 0.192 243 E C 2.337 178.974 176.600 0.062 0.000 0.991 243 E CA 1.055 57.488 56.400 0.054 0.000 0.799 243 E CB -0.101 29.619 29.700 0.033 0.000 0.748 243 E HN 0.410 nan 8.360 nan 0.000 0.449 244 R N -0.180 120.358 120.500 0.064 0.000 2.148 244 R HA -0.138 4.203 4.340 0.001 0.000 0.227 244 R C 2.275 178.614 176.300 0.065 0.000 1.103 244 R CA 1.203 57.334 56.100 0.051 0.000 0.983 244 R CB -0.356 29.970 30.300 0.043 0.000 0.874 244 R HN 0.284 nan 8.270 nan 0.000 0.451 245 H N 1.676 120.757 119.070 0.019 0.000 2.352 245 H HA -0.143 4.413 4.556 0.001 0.000 0.299 245 H C 1.435 176.776 175.328 0.021 0.000 1.097 245 H CA 2.063 58.125 56.048 0.024 0.000 1.311 245 H CB 0.180 29.965 29.762 0.039 0.000 1.377 245 H HN 0.165 nan 8.280 nan 0.000 0.504 246 Q N -0.903 118.922 119.800 0.042 0.000 2.222 246 Q HA 0.382 4.722 4.340 0.001 0.000 0.206 246 Q C 0.995 176.982 176.000 -0.022 0.000 0.877 246 Q CA 0.401 56.199 55.803 -0.009 0.000 0.958 246 Q CB 0.567 29.343 28.738 0.064 0.000 1.075 246 Q HN 0.415 nan 8.270 nan 0.000 0.483 247 A N 0.128 122.930 122.820 -0.029 0.000 1.975 247 A HA 0.233 4.553 4.320 0.001 0.000 0.197 247 A C 0.607 178.171 177.584 -0.034 0.000 1.537 247 A CA -0.228 51.797 52.037 -0.021 0.000 0.972 247 A CB 0.238 19.236 19.000 -0.003 0.000 1.019 247 A HN 0.178 nan 8.150 nan 0.000 0.488 248 K N 0.000 120.373 120.400 -0.044 0.000 2.780 248 K HA 0.000 4.321 4.320 0.001 0.000 0.191 248 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 248 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543