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 1r0l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSQPRTVTVL GATGSIGHST LDLIERNLDR YQVIALTANR NVKDLADAAK DATA SEQUENCE RTNAKRAVIA DPSLYNDLKE ALAGSSVEAA AGADALVEAA MMGADWTMAA DATA SEQUENCE IIGCAGLKAT LAAIRKGKTV ALANKESLVS AGGLMIDAVR EHGTTLLPVD DATA SEQUENCE SEHNAIFQCF PHHNRDYVRR IIITASGGPF RTTSLAEMAT VTPERAVXXX DATA SEQUENCE XXXXXAKISI DSATMMNKGL ELIEAFHLFQ IPLEKFEILV HPQSVIHSMV DATA SEQUENCE EYLDGSILAQ IGSPDMRTPI GHTLAWPKRM ETPAESLDFT KLRQMDFEAP DATA SEQUENCE DYERFPALTL AMESIKSGGA RPAVMNAANE IAVAAFLDKK IGFLDIAKIV DATA SEQUENCE EKTLDHYTPA TPSSLEDVFA IDNEARIQAA ALMESL 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 S N -1.178 114.526 115.700 0.006 0.000 2.669 2 S HA 0.373 4.844 4.470 0.001 0.000 0.266 2 S C 0.267 174.862 174.600 -0.009 0.000 1.149 2 S CA -0.384 57.814 58.200 -0.003 0.000 0.842 2 S CB 1.067 64.263 63.200 -0.007 0.000 1.160 2 S HN 0.244 nan 8.310 nan 0.000 0.487 3 Q N 0.518 120.303 119.800 -0.024 0.000 2.012 3 Q HA -0.096 4.245 4.340 0.001 0.000 0.211 3 Q C -1.467 174.497 176.000 -0.060 0.000 1.009 3 Q CA 1.844 57.619 55.803 -0.047 0.000 0.866 3 Q CB -1.980 26.722 28.738 -0.059 0.000 0.945 3 Q HN 0.455 nan 8.270 nan 0.000 0.414 4 P HA -0.052 nan 4.420 nan 0.000 0.256 4 P C -0.598 176.702 177.300 -0.001 0.000 1.173 4 P CA 0.562 63.630 63.100 -0.054 0.000 0.768 4 P CB 0.058 31.745 31.700 -0.021 0.000 0.758 5 R N 3.138 123.645 120.500 0.012 0.000 2.265 5 R HA 0.232 4.573 4.340 0.001 0.000 0.314 5 R C 0.142 176.563 176.300 0.202 0.000 1.053 5 R CA -0.372 55.800 56.100 0.121 0.000 0.931 5 R CB 0.438 30.836 30.300 0.164 0.000 1.024 5 R HN 0.456 nan 8.270 nan 0.000 0.457 6 T N 0.605 115.254 114.554 0.158 0.000 2.916 6 T HA 0.273 4.624 4.350 0.001 0.000 0.303 6 T C 0.092 174.914 174.700 0.204 0.000 1.025 6 T CA -0.663 61.528 62.100 0.153 0.000 1.142 6 T CB 1.061 69.994 68.868 0.109 0.000 0.947 6 T HN 0.206 nan 8.240 nan 0.000 0.544 7 V N 3.031 123.056 119.914 0.186 0.000 2.709 7 V HA 0.630 4.750 4.120 0.001 0.000 0.308 7 V C 0.043 176.231 176.094 0.156 0.000 1.062 7 V CA -0.800 61.638 62.300 0.229 0.000 0.901 7 V CB 2.487 34.404 31.823 0.157 0.000 1.003 7 V HN 1.155 nan 8.190 nan 0.000 0.425 8 T N 3.304 117.941 114.554 0.138 0.000 2.886 8 T HA 0.631 4.982 4.350 0.001 0.000 0.292 8 T C -0.928 173.777 174.700 0.009 0.000 1.012 8 T CA -0.417 61.713 62.100 0.051 0.000 0.982 8 T CB 1.877 70.750 68.868 0.008 0.000 1.018 8 T HN 0.368 nan 8.240 nan 0.000 0.451 9 V N 4.691 124.611 119.914 0.010 0.000 2.407 9 V HA 0.428 4.548 4.120 0.001 0.000 0.291 9 V C -0.359 175.720 176.094 -0.026 0.000 1.018 9 V CA -0.821 61.470 62.300 -0.014 0.000 0.842 9 V CB 1.338 33.180 31.823 0.032 0.000 0.996 9 V HN 0.722 nan 8.190 nan 0.000 0.426 10 L N 4.818 126.007 121.223 -0.057 0.000 2.268 10 L HA 0.646 4.987 4.340 0.001 0.000 0.289 10 L C 1.068 177.919 176.870 -0.031 0.000 1.064 10 L CA -0.021 54.793 54.840 -0.044 0.000 0.824 10 L CB 0.784 42.805 42.059 -0.062 0.000 1.202 10 L HN 0.965 nan 8.230 nan 0.000 0.433 11 G N 2.551 111.344 108.800 -0.012 0.000 2.414 11 G HA2 -0.166 3.795 3.960 0.001 0.000 0.256 11 G HA3 -0.166 3.795 3.960 0.001 0.000 0.256 11 G C 0.618 175.524 174.900 0.011 0.000 1.128 11 G CA -0.049 45.050 45.100 -0.002 0.000 0.944 11 G HN 0.834 nan 8.290 nan 0.000 0.500 12 A N -0.290 122.542 122.820 0.018 0.000 2.235 12 A HA 0.412 4.733 4.320 0.001 0.000 0.208 12 A C 2.213 179.831 177.584 0.057 0.000 1.172 12 A CA 2.199 54.257 52.037 0.035 0.000 0.786 12 A CB -0.206 18.812 19.000 0.030 0.000 0.804 12 A HN 1.637 nan 8.150 nan 0.000 0.479 13 T N -4.151 110.432 114.554 0.049 0.000 3.054 13 T HA 0.430 4.781 4.350 0.001 0.000 0.255 13 T C 0.968 175.696 174.700 0.046 0.000 1.035 13 T CA 0.393 62.529 62.100 0.061 0.000 0.941 13 T CB 0.293 69.183 68.868 0.037 0.000 1.026 13 T HN 0.284 nan 8.240 nan 0.000 0.533 14 G N 1.597 110.422 108.800 0.043 0.000 2.509 14 G HA2 0.409 4.370 3.960 0.001 0.000 0.269 14 G HA3 0.409 4.370 3.960 0.001 0.000 0.269 14 G C 1.210 176.134 174.900 0.041 0.000 1.416 14 G CA 0.085 45.199 45.100 0.023 0.000 1.052 14 G HN 0.308 nan 8.290 nan 0.000 0.542 15 S N -0.804 114.911 115.700 0.025 0.000 2.357 15 S HA -0.084 4.387 4.470 0.001 0.000 0.221 15 S C 2.269 176.922 174.600 0.088 0.000 1.031 15 S CA 0.990 59.215 58.200 0.041 0.000 0.982 15 S CB -0.300 62.909 63.200 0.015 0.000 0.853 15 S HN 0.321 nan 8.310 nan 0.000 0.458 16 I N 2.937 123.543 120.570 0.061 0.000 2.179 16 I HA -0.082 4.089 4.170 0.001 0.000 0.242 16 I C 2.907 179.071 176.117 0.078 0.000 1.088 16 I CA 1.635 62.972 61.300 0.061 0.000 1.357 16 I CB -2.207 35.815 38.000 0.036 0.000 1.051 16 I HN 0.499 nan 8.210 nan 0.000 0.409 17 G N -0.393 108.451 108.800 0.075 0.000 2.440 17 G HA2 -0.323 3.637 3.960 0.001 0.000 0.218 17 G HA3 -0.323 3.637 3.960 0.001 0.000 0.218 17 G C 1.632 176.590 174.900 0.097 0.000 1.154 17 G CA 1.239 46.383 45.100 0.075 0.000 0.767 17 G HN 0.412 nan 8.290 nan 0.000 0.552 18 H N 0.902 119.984 119.070 0.019 0.000 2.290 18 H HA -0.036 4.521 4.556 0.001 0.000 0.298 18 H C 2.898 178.239 175.328 0.022 0.000 1.087 18 H CA 2.022 58.081 56.048 0.017 0.000 1.291 18 H CB -0.120 29.650 29.762 0.013 0.000 1.369 18 H HN 0.296 nan 8.280 nan 0.000 0.492 19 S N -0.860 114.901 115.700 0.102 0.000 2.383 19 S HA -0.182 4.289 4.470 0.001 0.000 0.229 19 S C 2.135 176.740 174.600 0.008 0.000 1.030 19 S CA 1.573 59.799 58.200 0.043 0.000 1.002 19 S CB -0.363 62.882 63.200 0.076 0.000 0.829 19 S HN 0.572 nan 8.310 nan 0.000 0.467 20 T N 2.730 117.306 114.554 0.037 0.000 2.708 20 T HA 0.017 4.368 4.350 0.001 0.000 0.266 20 T C 1.751 176.441 174.700 -0.018 0.000 1.037 20 T CA 1.006 63.133 62.100 0.047 0.000 1.146 20 T CB -0.423 68.519 68.868 0.123 0.000 0.865 20 T HN 0.248 nan 8.240 nan 0.000 0.435 21 L N 0.830 122.031 121.223 -0.037 0.000 2.141 21 L HA -0.096 4.245 4.340 0.001 0.000 0.209 21 L C 2.508 179.321 176.870 -0.095 0.000 1.094 21 L CA 1.217 56.017 54.840 -0.066 0.000 0.763 21 L CB -0.497 41.519 42.059 -0.071 0.000 0.908 21 L HN 0.276 nan 8.230 nan 0.000 0.437 22 D N 0.295 120.617 120.400 -0.131 0.000 2.123 22 D HA -0.214 4.427 4.640 0.001 0.000 0.196 22 D C 2.185 178.451 176.300 -0.057 0.000 0.992 22 D CA 1.417 55.347 54.000 -0.116 0.000 0.833 22 D CB 0.055 40.787 40.800 -0.114 0.000 0.954 22 D HN 0.238 nan 8.370 nan 0.000 0.455 23 L N -0.211 120.982 121.223 -0.049 0.000 2.131 23 L HA 0.030 4.370 4.340 0.001 0.000 0.206 23 L C 2.515 179.366 176.870 -0.032 0.000 1.087 23 L CA 0.346 55.165 54.840 -0.034 0.000 0.767 23 L CB -0.236 41.795 42.059 -0.047 0.000 0.917 23 L HN 0.142 nan 8.230 nan 0.000 0.441 24 I N 0.064 120.578 120.570 -0.093 0.000 2.202 24 I HA -0.256 3.915 4.170 0.001 0.000 0.242 24 I C 2.283 178.427 176.117 0.044 0.000 1.091 24 I CA 1.403 62.651 61.300 -0.086 0.000 1.368 24 I CB -0.201 37.703 38.000 -0.161 0.000 1.058 24 I HN 0.273 nan 8.210 nan 0.000 0.410 25 E N 0.523 120.725 120.200 0.003 0.000 2.268 25 E HA -0.176 4.175 4.350 0.001 0.000 0.195 25 E C 2.117 178.730 176.600 0.021 0.000 0.995 25 E CA 0.674 57.082 56.400 0.012 0.000 0.836 25 E CB -0.027 29.664 29.700 -0.016 0.000 0.763 25 E HN 0.422 nan 8.360 nan 0.000 0.491 26 R N 0.506 121.019 120.500 0.021 0.000 2.276 26 R HA 0.075 4.416 4.340 0.001 0.000 0.203 26 R C 0.563 176.882 176.300 0.032 0.000 1.017 26 R CA 0.551 56.664 56.100 0.021 0.000 1.010 26 R CB 0.249 30.558 30.300 0.015 0.000 0.900 26 R HN 0.087 nan 8.270 nan 0.000 0.469 27 N N 0.113 118.853 118.700 0.067 0.000 2.466 27 N HA -0.002 4.739 4.740 0.001 0.000 0.272 27 N C 0.312 175.863 175.510 0.069 0.000 1.455 27 N CA -0.080 53.000 53.050 0.049 0.000 0.875 27 N CB 0.933 39.461 38.487 0.068 0.000 1.372 27 N HN 0.005 nan 8.380 nan 0.000 0.492 28 L N 1.540 122.808 121.223 0.075 0.000 2.357 28 L HA -0.179 4.162 4.340 0.001 0.000 0.220 28 L C 1.693 178.580 176.870 0.029 0.000 1.123 28 L CA 1.691 56.579 54.840 0.080 0.000 0.782 28 L CB -0.428 41.658 42.059 0.045 0.000 0.910 28 L HN 0.130 nan 8.230 nan 0.000 0.442 29 D N -0.315 120.071 120.400 -0.022 0.000 2.178 29 D HA -0.184 4.457 4.640 0.001 0.000 0.202 29 D C 2.085 178.307 176.300 -0.130 0.000 0.974 29 D CA 1.356 55.319 54.000 -0.062 0.000 0.841 29 D CB 0.101 40.864 40.800 -0.062 0.000 0.953 29 D HN 0.570 nan 8.370 nan 0.000 0.478 30 R N -1.615 118.726 120.500 -0.265 0.000 2.362 30 R HA 0.197 4.537 4.340 0.001 0.000 0.227 30 R C -0.408 175.535 176.300 -0.596 0.000 0.905 30 R CA -0.207 55.620 56.100 -0.455 0.000 1.067 30 R CB -0.150 29.777 30.300 -0.622 0.000 1.078 30 R HN 0.118 nan 8.270 nan 0.000 0.516 31 Y N 0.881 121.156 120.300 -0.041 0.000 2.425 31 Y HA 0.301 4.852 4.550 0.001 0.000 0.344 31 Y C -0.487 175.407 175.900 -0.009 0.000 0.969 31 Y CA -1.244 56.835 58.100 -0.034 0.000 1.052 31 Y CB 2.373 40.800 38.460 -0.056 0.000 1.215 31 Y HN -0.063 nan 8.280 nan 0.000 0.451 32 Q N 3.218 123.123 119.800 0.175 0.000 2.413 32 Q HA 0.438 4.778 4.340 0.001 0.000 0.258 32 Q C -1.624 174.441 176.000 0.109 0.000 1.037 32 Q CA -0.668 55.199 55.803 0.107 0.000 0.764 32 Q CB 1.165 29.947 28.738 0.073 0.000 1.217 32 Q HN 0.637 nan 8.270 nan 0.000 0.490 33 V N 6.125 126.094 119.914 0.092 0.000 2.485 33 V HA -0.058 4.062 4.120 0.001 0.000 0.287 33 V C 1.299 177.430 176.094 0.061 0.000 1.022 33 V CA 0.192 62.537 62.300 0.076 0.000 1.067 33 V CB 0.207 32.064 31.823 0.056 0.000 0.967 33 V HN 0.830 nan 8.190 nan 0.000 0.479 34 I N 3.453 124.061 120.570 0.063 0.000 2.594 34 I HA 0.284 4.455 4.170 0.001 0.000 0.237 34 I C 1.084 177.223 176.117 0.036 0.000 1.071 34 I CA 1.183 62.512 61.300 0.048 0.000 1.427 34 I CB -0.561 37.468 38.000 0.048 0.000 1.218 34 I HN 0.679 nan 8.210 nan 0.000 0.444 35 A N 1.219 124.059 122.820 0.033 0.000 2.435 35 A HA 0.775 5.096 4.320 0.001 0.000 0.304 35 A C -0.990 176.607 177.584 0.022 0.000 1.064 35 A CA -0.395 51.656 52.037 0.024 0.000 0.727 35 A CB 1.861 20.870 19.000 0.016 0.000 1.284 35 A HN 0.210 nan 8.150 nan 0.000 0.415 36 L N 0.929 122.163 121.223 0.019 0.000 2.381 36 L HA 0.682 5.023 4.340 0.001 0.000 0.268 36 L C -0.281 176.597 176.870 0.013 0.000 0.997 36 L CA -0.469 54.381 54.840 0.017 0.000 0.818 36 L CB 2.632 44.703 42.059 0.020 0.000 1.310 36 L HN 0.738 nan 8.230 nan 0.000 0.416 37 T N 1.359 115.919 114.554 0.009 0.000 2.893 37 T HA 0.861 5.212 4.350 0.001 0.000 0.291 37 T C -0.802 173.903 174.700 0.010 0.000 1.028 37 T CA -0.361 61.744 62.100 0.008 0.000 0.995 37 T CB 2.259 71.127 68.868 0.000 0.000 1.051 37 T HN 0.739 nan 8.240 nan 0.000 0.470 38 A N 1.893 124.719 122.820 0.011 0.000 2.583 38 A HA 0.742 5.063 4.320 0.001 0.000 0.289 38 A C 0.394 177.984 177.584 0.009 0.000 1.151 38 A CA -0.567 51.476 52.037 0.010 0.000 0.695 38 A CB 1.393 20.401 19.000 0.012 0.000 1.290 38 A HN 0.705 nan 8.150 nan 0.000 0.419 39 N N -0.956 117.748 118.700 0.006 0.000 2.517 39 N HA 0.120 4.861 4.740 0.001 0.000 0.202 39 N C 1.151 176.665 175.510 0.007 0.000 1.042 39 N CA 1.320 54.373 53.050 0.005 0.000 0.952 39 N CB 0.249 38.736 38.487 0.000 0.000 1.211 39 N HN 0.578 nan 8.380 nan 0.000 0.458 40 R N -1.038 119.465 120.500 0.004 0.000 2.544 40 R HA 0.258 4.599 4.340 0.001 0.000 0.303 40 R C -0.304 175.997 176.300 0.002 0.000 0.939 40 R CA -0.231 55.871 56.100 0.004 0.000 1.102 40 R CB 0.258 30.558 30.300 0.001 0.000 1.440 40 R HN 0.052 nan 8.270 nan 0.000 0.532 41 N N 2.033 120.735 118.700 0.002 0.000 3.050 41 N HA 0.016 4.757 4.740 0.001 0.000 0.289 41 N C 0.843 176.354 175.510 0.002 0.000 1.209 41 N CA 0.143 53.194 53.050 0.002 0.000 1.154 41 N CB 0.673 39.162 38.487 0.003 0.000 1.444 41 N HN -0.063 nan 8.380 nan 0.000 0.529 42 V N 1.845 121.758 119.914 -0.002 0.000 2.594 42 V HA -0.213 3.908 4.120 0.001 0.000 0.253 42 V C 2.459 178.549 176.094 -0.006 0.000 1.069 42 V CA 1.455 63.751 62.300 -0.007 0.000 1.082 42 V CB -0.415 31.399 31.823 -0.015 0.000 0.680 42 V HN 0.561 nan 8.190 nan 0.000 0.469 43 K N 0.417 120.815 120.400 -0.003 0.000 1.973 43 K HA -0.218 4.103 4.320 0.001 0.000 0.212 43 K C 1.913 178.518 176.600 0.008 0.000 1.047 43 K CA 2.057 58.344 56.287 0.000 0.000 0.937 43 K CB -0.294 32.206 32.500 0.001 0.000 0.721 43 K HN 0.402 nan 8.250 nan 0.000 0.440 44 D N 1.115 121.525 120.400 0.016 0.000 2.149 44 D HA -0.182 4.459 4.640 0.001 0.000 0.198 44 D C 1.939 178.256 176.300 0.029 0.000 0.990 44 D CA 0.827 54.846 54.000 0.032 0.000 0.839 44 D CB -0.322 40.504 40.800 0.044 0.000 0.948 44 D HN 0.183 nan 8.370 nan 0.000 0.460 45 L N 1.073 122.308 121.223 0.019 0.000 1.989 45 L HA -0.113 4.227 4.340 0.001 0.000 0.211 45 L C 2.130 179.005 176.870 0.008 0.000 1.071 45 L CA 2.078 56.926 54.840 0.015 0.000 0.749 45 L CB -0.857 41.208 42.059 0.009 0.000 0.890 45 L HN -0.007 nan 8.230 nan 0.000 0.431 46 A N -0.941 121.879 122.820 -0.000 0.000 1.930 46 A HA -0.245 4.076 4.320 0.001 0.000 0.217 46 A C 2.028 179.612 177.584 0.000 0.000 1.175 46 A CA 1.706 53.739 52.037 -0.006 0.000 0.627 46 A CB -0.981 18.009 19.000 -0.016 0.000 0.815 46 A HN 0.646 nan 8.150 nan 0.000 0.443 47 D N -0.080 120.324 120.400 0.007 0.000 2.084 47 D HA -0.040 4.601 4.640 0.001 0.000 0.194 47 D C 2.029 178.337 176.300 0.013 0.000 0.990 47 D CA 1.855 55.862 54.000 0.011 0.000 0.826 47 D CB -0.262 40.549 40.800 0.019 0.000 0.971 47 D HN 0.297 nan 8.370 nan 0.000 0.453 48 A N 0.597 123.427 122.820 0.018 0.000 1.902 48 A HA 0.024 4.345 4.320 0.001 0.000 0.217 48 A C 2.428 180.019 177.584 0.012 0.000 1.181 48 A CA 2.418 54.464 52.037 0.015 0.000 0.623 48 A CB -1.260 17.753 19.000 0.022 0.000 0.818 48 A HN 0.370 nan 8.150 nan 0.000 0.443 49 A N -0.026 122.801 122.820 0.011 0.000 1.865 49 A HA -0.230 4.091 4.320 0.001 0.000 0.217 49 A C 2.126 179.715 177.584 0.009 0.000 1.191 49 A CA 2.070 54.113 52.037 0.010 0.000 0.623 49 A CB -0.518 18.485 19.000 0.005 0.000 0.826 49 A HN 0.564 nan 8.150 nan 0.000 0.444 50 K N -0.772 119.631 120.400 0.006 0.000 2.057 50 K HA -0.094 4.226 4.320 0.001 0.000 0.206 50 K C 2.301 178.905 176.600 0.007 0.000 1.050 50 K CA 1.378 57.668 56.287 0.005 0.000 0.935 50 K CB -0.196 32.305 32.500 0.002 0.000 0.715 50 K HN 0.387 nan 8.250 nan 0.000 0.439 51 R N 0.248 120.752 120.500 0.007 0.000 2.091 51 R HA -0.111 4.230 4.340 0.001 0.000 0.238 51 R C 2.237 178.543 176.300 0.010 0.000 1.136 51 R CA 1.929 58.033 56.100 0.007 0.000 0.959 51 R CB -0.424 29.879 30.300 0.004 0.000 0.856 51 R HN 0.370 nan 8.270 nan 0.000 0.437 52 T N -2.906 111.656 114.554 0.013 0.000 3.086 52 T HA 0.031 4.382 4.350 0.001 0.000 0.250 52 T C 0.457 175.171 174.700 0.024 0.000 1.074 52 T CA -0.027 62.086 62.100 0.021 0.000 0.988 52 T CB -0.270 68.612 68.868 0.024 0.000 0.988 52 T HN 0.436 nan 8.240 nan 0.000 0.530 53 N N 0.907 119.617 118.700 0.018 0.000 2.714 53 N HA -0.192 4.549 4.740 0.001 0.000 0.253 53 N C 0.128 175.651 175.510 0.022 0.000 1.024 53 N CA -0.125 52.935 53.050 0.018 0.000 0.726 53 N CB -1.246 37.252 38.487 0.018 0.000 0.908 53 N HN 0.782 nan 8.380 nan 0.000 0.542 54 A N 0.822 123.655 122.820 0.022 0.000 2.386 54 A HA 0.110 4.431 4.320 0.001 0.000 0.246 54 A C 1.150 178.747 177.584 0.023 0.000 1.089 54 A CA 0.255 52.307 52.037 0.026 0.000 0.790 54 A CB 0.433 19.447 19.000 0.024 0.000 1.042 54 A HN 0.560 nan 8.150 nan 0.000 0.497 55 K N -0.494 119.921 120.400 0.026 0.000 2.186 55 K HA 0.042 4.362 4.320 0.001 0.000 0.202 55 K C 0.883 177.495 176.600 0.021 0.000 1.052 55 K CA 0.886 57.187 56.287 0.023 0.000 0.965 55 K CB 0.201 32.716 32.500 0.026 0.000 0.746 55 K HN 0.656 nan 8.250 nan 0.000 0.457 56 R N -0.259 120.254 120.500 0.021 0.000 2.668 56 R HA 0.461 4.802 4.340 0.001 0.000 0.272 56 R C -2.112 174.200 176.300 0.019 0.000 1.019 56 R CA -0.456 55.657 56.100 0.021 0.000 0.894 56 R CB 2.056 32.371 30.300 0.025 0.000 1.228 56 R HN 0.015 nan 8.270 nan 0.000 0.460 57 A N 3.077 125.907 122.820 0.017 0.000 2.343 57 A HA 0.656 4.976 4.320 0.001 0.000 0.316 57 A C -1.307 176.290 177.584 0.022 0.000 1.104 57 A CA -0.601 51.444 52.037 0.013 0.000 0.768 57 A CB 1.845 20.845 19.000 0.001 0.000 1.213 57 A HN 0.352 nan 8.150 nan 0.000 0.456 58 V N 3.279 123.208 119.914 0.025 0.000 2.483 58 V HA 0.421 4.542 4.120 0.001 0.000 0.297 58 V C -0.805 175.309 176.094 0.033 0.000 1.027 58 V CA -0.373 61.950 62.300 0.038 0.000 0.855 58 V CB 1.440 33.283 31.823 0.033 0.000 0.995 58 V HN 0.820 nan 8.190 nan 0.000 0.424 59 I N 4.231 124.830 120.570 0.048 0.000 2.321 59 I HA 0.651 4.822 4.170 0.001 0.000 0.291 59 I C 1.217 177.362 176.117 0.046 0.000 0.998 59 I CA 0.191 61.515 61.300 0.039 0.000 1.227 59 I CB 1.601 39.622 38.000 0.034 0.000 1.368 59 I HN 0.708 nan 8.210 nan 0.000 0.466 60 A N 5.080 127.916 122.820 0.026 0.000 1.859 60 A HA -0.174 4.147 4.320 0.001 0.000 0.217 60 A C 1.041 178.637 177.584 0.018 0.000 1.198 60 A CA 1.392 53.439 52.037 0.017 0.000 0.629 60 A CB -0.682 18.321 19.000 0.004 0.000 0.830 60 A HN 0.742 nan 8.150 nan 0.000 0.446 61 D N -0.252 120.159 120.400 0.019 0.000 2.412 61 D HA 0.204 4.845 4.640 0.001 0.000 0.257 61 D C -1.719 174.605 176.300 0.040 0.000 1.217 61 D CA -1.730 52.281 54.000 0.019 0.000 0.897 61 D CB 1.042 41.851 40.800 0.015 0.000 1.132 61 D HN 0.052 nan 8.370 nan 0.000 0.493 62 P HA -0.083 nan 4.420 nan 0.000 0.222 62 P C 1.060 178.399 177.300 0.065 0.000 1.147 62 P CA 0.735 63.858 63.100 0.038 0.000 0.790 62 P CB 0.294 31.989 31.700 -0.008 0.000 0.780 63 S N -0.242 115.484 115.700 0.044 0.000 2.399 63 S HA -0.063 4.408 4.470 0.001 0.000 0.231 63 S C 1.521 176.159 174.600 0.063 0.000 1.022 63 S CA 1.021 59.247 58.200 0.044 0.000 0.983 63 S CB -0.930 62.284 63.200 0.023 0.000 0.803 63 S HN 0.202 nan 8.310 nan 0.000 0.480 64 L N 0.241 121.504 121.223 0.066 0.000 2.611 64 L HA 0.220 4.561 4.340 0.001 0.000 0.229 64 L C 1.817 178.726 176.870 0.066 0.000 1.137 64 L CA 0.047 54.918 54.840 0.051 0.000 0.901 64 L CB -0.540 41.535 42.059 0.027 0.000 1.098 64 L HN 0.207 nan 8.230 nan 0.000 0.456 65 Y N 1.735 122.032 120.300 -0.005 0.000 2.114 65 Y HA -0.313 4.238 4.550 0.001 0.000 0.282 65 Y C 2.422 178.321 175.900 -0.003 0.000 1.165 65 Y CA 1.819 59.916 58.100 -0.004 0.000 1.148 65 Y CB -0.068 38.389 38.460 -0.005 0.000 0.972 65 Y HN 0.275 nan 8.280 nan 0.000 0.504 66 N N 0.413 119.108 118.700 -0.008 0.000 2.166 66 N HA -0.170 4.571 4.740 0.001 0.000 0.186 66 N C 1.267 176.703 175.510 -0.123 0.000 1.019 66 N CA 1.599 54.598 53.050 -0.086 0.000 0.856 66 N CB -0.418 38.086 38.487 0.029 0.000 0.993 66 N HN 0.500 nan 8.380 nan 0.000 0.426 67 D N 1.081 121.435 120.400 -0.076 0.000 2.097 67 D HA -0.124 4.517 4.640 0.001 0.000 0.195 67 D C 2.093 178.334 176.300 -0.098 0.000 0.989 67 D CA 0.394 54.355 54.000 -0.065 0.000 0.827 67 D CB -0.496 40.284 40.800 -0.034 0.000 0.966 67 D HN 0.129 nan 8.370 nan 0.000 0.456 68 L N 1.277 122.421 121.223 -0.132 0.000 2.012 68 L HA -0.160 4.181 4.340 0.001 0.000 0.210 68 L C 2.053 178.813 176.870 -0.184 0.000 1.073 68 L CA 1.858 56.613 54.840 -0.142 0.000 0.748 68 L CB -0.481 41.489 42.059 -0.148 0.000 0.891 68 L HN -0.119 nan 8.230 nan 0.000 0.431 69 K N -0.677 119.539 120.400 -0.307 0.000 2.103 69 K HA -0.219 4.102 4.320 0.001 0.000 0.207 69 K C 1.963 178.474 176.600 -0.148 0.000 1.048 69 K CA 1.875 57.993 56.287 -0.281 0.000 0.930 69 K CB -0.062 32.186 32.500 -0.419 0.000 0.716 69 K HN 0.518 nan 8.250 nan 0.000 0.444 70 E N -0.244 119.883 120.200 -0.121 0.000 2.046 70 E HA -0.138 4.212 4.350 0.001 0.000 0.190 70 E C 1.929 178.495 176.600 -0.056 0.000 0.982 70 E CA 0.957 57.314 56.400 -0.071 0.000 0.800 70 E CB -0.095 29.572 29.700 -0.055 0.000 0.756 70 E HN 0.393 nan 8.360 nan 0.000 0.449 71 A N 0.879 123.663 122.820 -0.060 0.000 2.024 71 A HA -0.126 4.195 4.320 0.001 0.000 0.220 71 A C 1.811 179.372 177.584 -0.039 0.000 1.164 71 A CA 1.038 53.049 52.037 -0.043 0.000 0.643 71 A CB -0.332 18.643 19.000 -0.041 0.000 0.806 71 A HN 0.158 nan 8.150 nan 0.000 0.451 72 L N -0.180 121.013 121.223 -0.050 0.000 2.848 72 L HA 0.313 4.654 4.340 0.001 0.000 0.240 72 L C 0.857 177.706 176.870 -0.035 0.000 1.232 72 L CA -0.441 54.375 54.840 -0.039 0.000 1.031 72 L CB -0.164 41.868 42.059 -0.045 0.000 1.338 72 L HN 0.321 nan 8.230 nan 0.000 0.509 73 A N 0.090 122.890 122.820 -0.034 0.000 2.520 73 A HA 0.410 4.731 4.320 0.001 0.000 0.245 73 A C 1.522 179.096 177.584 -0.017 0.000 1.072 73 A CA 0.754 52.775 52.037 -0.026 0.000 0.761 73 A CB -0.066 18.919 19.000 -0.024 0.000 1.004 73 A HN 0.662 nan 8.150 nan 0.000 0.499 74 G N 1.238 110.030 108.800 -0.013 0.000 2.189 74 G HA2 -0.245 3.716 3.960 0.001 0.000 0.267 74 G HA3 -0.245 3.716 3.960 0.001 0.000 0.267 74 G C 0.708 175.604 174.900 -0.006 0.000 0.975 74 G CA 0.990 46.086 45.100 -0.008 0.000 0.644 74 G HN 1.775 nan 8.290 nan 0.000 0.537 75 S N -0.246 115.448 115.700 -0.009 0.000 2.632 75 S HA 0.608 5.078 4.470 0.001 0.000 0.271 75 S C 1.646 176.244 174.600 -0.004 0.000 1.260 75 S CA 0.789 58.985 58.200 -0.007 0.000 1.010 75 S CB 1.311 64.505 63.200 -0.010 0.000 0.965 75 S HN 1.343 nan 8.310 nan 0.000 0.534 76 S N 2.101 117.801 115.700 0.000 0.000 2.575 76 S HA 0.186 4.657 4.470 0.001 0.000 0.215 76 S C 0.161 174.764 174.600 0.005 0.000 0.966 76 S CA -0.404 57.798 58.200 0.004 0.000 0.911 76 S CB -0.307 62.897 63.200 0.006 0.000 0.780 76 S HN 0.463 nan 8.310 nan 0.000 0.514 77 V N 3.002 122.918 119.914 0.002 0.000 2.508 77 V HA 0.232 4.353 4.120 0.001 0.000 0.281 77 V C 0.336 176.431 176.094 0.001 0.000 1.041 77 V CA -0.447 61.855 62.300 0.003 0.000 1.016 77 V CB 0.477 32.300 31.823 -0.000 0.000 0.984 77 V HN 0.473 nan 8.190 nan 0.000 0.478 78 E N 2.725 122.931 120.200 0.010 0.000 2.373 78 E HA 0.575 4.926 4.350 0.001 0.000 0.263 78 E C -0.026 176.582 176.600 0.012 0.000 1.073 78 E CA -0.242 56.167 56.400 0.016 0.000 0.894 78 E CB 0.976 30.693 29.700 0.028 0.000 1.008 78 E HN 0.842 nan 8.360 nan 0.000 0.420 79 A N 1.312 124.141 122.820 0.015 0.000 2.350 79 A HA 0.812 5.133 4.320 0.001 0.000 0.324 79 A C -0.941 176.724 177.584 0.135 0.000 1.118 79 A CA -0.270 51.766 52.037 -0.003 0.000 0.783 79 A CB 1.436 20.345 19.000 -0.151 0.000 1.236 79 A HN 0.596 nan 8.150 nan 0.000 0.457 80 A N 0.219 123.144 122.820 0.175 0.000 2.612 80 A HA 0.954 5.275 4.320 0.001 0.000 0.293 80 A C -0.573 177.170 177.584 0.265 0.000 1.075 80 A CA 0.072 52.281 52.037 0.287 0.000 0.680 80 A CB 1.079 20.160 19.000 0.135 0.000 1.279 80 A HN 2.618 nan 8.150 nan 0.000 0.411 81 A N -0.353 122.616 122.820 0.249 0.000 2.594 81 A HA 1.096 5.417 4.320 0.001 0.000 0.291 81 A C 0.183 177.795 177.584 0.048 0.000 1.105 81 A CA 0.103 52.241 52.037 0.169 0.000 0.694 81 A CB 1.047 20.224 19.000 0.294 0.000 1.291 81 A HN 2.981 nan 8.150 nan 0.000 0.410 82 G N -1.659 107.159 108.800 0.030 0.000 2.587 82 G HA2 0.461 4.422 3.960 0.001 0.000 0.686 82 G HA3 0.461 4.422 3.960 0.001 0.000 0.686 82 G C 0.671 175.568 174.900 -0.006 0.000 1.236 82 G CA 0.357 45.455 45.100 -0.004 0.000 0.820 82 G HN 2.174 nan 8.290 nan 0.000 0.645 83 A N -0.223 122.587 122.820 -0.018 0.000 1.933 83 A HA 0.053 4.373 4.320 0.001 0.000 0.218 83 A C 2.004 179.581 177.584 -0.013 0.000 1.175 83 A CA 2.513 54.539 52.037 -0.019 0.000 0.628 83 A CB -0.370 18.609 19.000 -0.035 0.000 0.814 83 A HN 0.734 nan 8.150 nan 0.000 0.444 84 D N 0.175 120.566 120.400 -0.016 0.000 2.144 84 D HA -0.053 4.588 4.640 0.001 0.000 0.199 84 D C 2.188 178.484 176.300 -0.007 0.000 0.984 84 D CA 1.372 55.365 54.000 -0.012 0.000 0.834 84 D CB -0.382 40.408 40.800 -0.017 0.000 0.955 84 D HN 0.434 nan 8.370 nan 0.000 0.465 85 A N 0.754 123.571 122.820 -0.004 0.000 1.972 85 A HA -0.133 4.187 4.320 0.001 0.000 0.219 85 A C 2.380 179.968 177.584 0.007 0.000 1.169 85 A CA 0.849 52.890 52.037 0.006 0.000 0.635 85 A CB -0.654 18.360 19.000 0.023 0.000 0.810 85 A HN 0.205 nan 8.150 nan 0.000 0.446 86 L N -0.768 120.457 121.223 0.003 0.000 2.027 86 L HA -0.151 4.190 4.340 0.001 0.000 0.206 86 L C 2.526 179.391 176.870 -0.008 0.000 1.074 86 L CA 1.158 55.997 54.840 -0.002 0.000 0.745 86 L CB -0.747 41.309 42.059 -0.004 0.000 0.898 86 L HN 0.232 nan 8.230 nan 0.000 0.433 87 V N -0.030 119.880 119.914 -0.007 0.000 2.332 87 V HA -0.287 3.834 4.120 0.001 0.000 0.248 87 V C 2.397 178.482 176.094 -0.015 0.000 1.055 87 V CA 1.856 64.149 62.300 -0.011 0.000 1.038 87 V CB -0.553 31.267 31.823 -0.004 0.000 0.651 87 V HN 0.454 nan 8.190 nan 0.000 0.450 88 E N 0.173 120.367 120.200 -0.009 0.000 2.118 88 E HA -0.212 4.139 4.350 0.001 0.000 0.195 88 E C 2.324 178.920 176.600 -0.007 0.000 0.992 88 E CA 1.316 57.712 56.400 -0.007 0.000 0.804 88 E CB -0.328 29.371 29.700 -0.002 0.000 0.741 88 E HN 0.619 nan 8.360 nan 0.000 0.458 89 A N 1.332 124.150 122.820 -0.005 0.000 1.933 89 A HA -0.067 4.253 4.320 0.001 0.000 0.218 89 A C 2.334 179.909 177.584 -0.015 0.000 1.175 89 A CA 1.500 53.535 52.037 -0.004 0.000 0.628 89 A CB -0.470 18.530 19.000 0.000 0.000 0.814 89 A HN 0.283 nan 8.150 nan 0.000 0.444 90 A N -1.025 121.779 122.820 -0.026 0.000 2.172 90 A HA 0.114 4.435 4.320 0.001 0.000 0.216 90 A C 1.904 179.462 177.584 -0.044 0.000 1.154 90 A CA 1.302 53.313 52.037 -0.043 0.000 0.701 90 A CB -0.494 18.475 19.000 -0.052 0.000 0.789 90 A HN 0.537 nan 8.150 nan 0.000 0.465 91 M N -1.475 118.106 119.600 -0.032 0.000 2.371 91 M HA 0.254 4.735 4.480 0.001 0.000 0.246 91 M C 1.399 177.688 176.300 -0.019 0.000 1.103 91 M CA 0.077 55.357 55.300 -0.032 0.000 1.010 91 M CB -0.006 32.576 32.600 -0.030 0.000 1.457 91 M HN 0.312 nan 8.290 nan 0.000 0.486 92 M N 0.187 119.781 119.600 -0.010 0.000 2.539 92 M HA -0.029 4.452 4.480 0.001 0.000 0.261 92 M C 1.291 177.596 176.300 0.007 0.000 1.069 92 M CA 1.374 56.675 55.300 0.001 0.000 1.081 92 M CB -0.243 32.361 32.600 0.008 0.000 1.412 92 M HN 0.622 nan 8.290 nan 0.000 0.482 93 G N -0.013 108.788 108.800 0.003 0.000 2.179 93 G HA2 -0.142 3.819 3.960 0.001 0.000 0.220 93 G HA3 -0.142 3.819 3.960 0.001 0.000 0.220 93 G C 0.181 175.098 174.900 0.029 0.000 0.990 93 G CA -0.148 44.959 45.100 0.012 0.000 0.646 93 G HN 0.707 nan 8.290 nan 0.000 0.517 94 A N 0.284 123.123 122.820 0.031 0.000 2.567 94 A HA 0.446 4.767 4.320 0.001 0.000 0.240 94 A C 1.171 178.801 177.584 0.077 0.000 1.053 94 A CA 1.432 53.506 52.037 0.062 0.000 0.755 94 A CB 0.102 19.136 19.000 0.057 0.000 0.978 94 A HN 0.553 nan 8.150 nan 0.000 0.507 95 D N 1.152 121.627 120.400 0.125 0.000 2.183 95 D HA -0.049 4.592 4.640 0.001 0.000 0.203 95 D C 0.153 176.584 176.300 0.219 0.000 0.969 95 D CA 1.077 55.167 54.000 0.150 0.000 0.842 95 D CB 0.130 41.027 40.800 0.162 0.000 0.957 95 D HN 0.610 nan 8.370 nan 0.000 0.484 96 W N 0.322 121.636 121.300 0.023 0.000 2.683 96 W HA 0.471 5.131 4.660 0.001 0.000 0.329 96 W C -1.398 175.104 176.519 -0.029 0.000 1.037 96 W CA -0.581 56.764 57.345 0.001 0.000 1.232 96 W CB 1.727 31.192 29.460 0.009 0.000 1.390 96 W HN -0.393 nan 8.180 nan 0.000 0.465 97 T N 6.719 120.918 114.554 -0.591 0.000 2.841 97 T HA 0.317 4.668 4.350 0.001 0.000 0.285 97 T C -0.721 173.454 174.700 -0.876 0.000 0.991 97 T CA -0.657 61.109 62.100 -0.556 0.000 0.966 97 T CB 1.144 69.829 68.868 -0.306 0.000 0.962 97 T HN 0.387 nan 8.240 nan 0.000 0.438 98 M N 4.081 123.247 119.600 -0.724 0.000 2.094 98 M HA 0.619 5.100 4.480 0.001 0.000 0.348 98 M C -0.204 175.920 176.300 -0.293 0.000 1.267 98 M CA -1.250 53.709 55.300 -0.569 0.000 1.125 98 M CB -0.232 32.166 32.600 -0.336 0.000 1.527 98 M HN 0.613 nan 8.290 nan 0.000 0.447 99 A N 4.788 127.451 122.820 -0.262 0.000 2.650 99 A HA 0.677 4.998 4.320 0.001 0.000 0.320 99 A C 0.659 178.175 177.584 -0.113 0.000 1.466 99 A CA 0.042 51.980 52.037 -0.166 0.000 1.099 99 A CB -0.674 18.228 19.000 -0.164 0.000 1.136 99 A HN 1.075 nan 8.150 nan 0.000 0.532 100 A N 2.988 125.759 122.820 -0.080 0.000 2.470 100 A HA 0.429 4.750 4.320 0.001 0.000 0.251 100 A C 0.395 177.963 177.584 -0.027 0.000 1.245 100 A CA -0.092 51.918 52.037 -0.044 0.000 0.932 100 A CB -0.042 18.943 19.000 -0.026 0.000 1.037 100 A HN 0.671 nan 8.150 nan 0.000 0.522 101 I N 2.480 123.031 120.570 -0.032 0.000 2.337 101 I HA 0.215 4.386 4.170 0.001 0.000 0.291 101 I C -0.075 176.033 176.117 -0.013 0.000 1.046 101 I CA -0.593 60.696 61.300 -0.018 0.000 1.324 101 I CB 0.812 38.801 38.000 -0.018 0.000 1.409 101 I HN 0.388 nan 8.210 nan 0.000 0.494 102 I N 4.347 124.914 120.570 -0.005 0.000 2.713 102 I HA 0.905 5.076 4.170 0.001 0.000 0.300 102 I C 0.686 176.808 176.117 0.010 0.000 1.009 102 I CA 0.038 61.339 61.300 0.001 0.000 1.305 102 I CB 0.824 38.827 38.000 0.005 0.000 1.430 102 I HN 0.761 nan 8.210 nan 0.000 0.546 103 G N 2.732 111.543 108.800 0.017 0.000 2.782 103 G HA2 -0.214 3.747 3.960 0.001 0.000 0.228 103 G HA3 -0.214 3.747 3.960 0.001 0.000 0.228 103 G C 0.427 175.359 174.900 0.054 0.000 1.372 103 G CA -0.435 44.683 45.100 0.031 0.000 0.862 103 G HN 1.059 nan 8.290 nan 0.000 0.547 104 C N 0.852 120.202 119.300 0.083 0.000 2.409 104 C HA 0.171 4.632 4.460 0.001 0.000 0.288 104 C C 3.260 178.321 174.990 0.118 0.000 1.395 104 C CA 1.884 61.007 59.018 0.176 0.000 1.792 104 C CB -1.695 26.167 27.740 0.203 0.000 1.847 104 C HN 1.363 nan 8.230 nan 0.000 0.534 105 A N 0.089 122.926 122.820 0.029 0.000 2.168 105 A HA 0.235 4.556 4.320 0.001 0.000 0.215 105 A C 2.065 179.660 177.584 0.019 0.000 1.152 105 A CA 1.599 53.632 52.037 -0.007 0.000 0.716 105 A CB -0.418 18.569 19.000 -0.022 0.000 0.794 105 A HN 0.582 nan 8.150 nan 0.000 0.465 106 G N -1.352 107.470 108.800 0.036 0.000 3.377 106 G HA2 0.340 4.301 3.960 0.001 0.000 0.257 106 G HA3 0.340 4.301 3.960 0.001 0.000 0.257 106 G C 1.063 175.980 174.900 0.030 0.000 1.038 106 G CA -0.018 45.094 45.100 0.020 0.000 0.809 106 G HN 0.325 nan 8.290 nan 0.000 0.526 107 L N -0.205 121.069 121.223 0.086 0.000 2.109 107 L HA 0.029 4.370 4.340 0.001 0.000 0.207 107 L C 2.838 179.733 176.870 0.042 0.000 1.086 107 L CA 0.725 55.600 54.840 0.058 0.000 0.760 107 L CB -0.199 41.913 42.059 0.089 0.000 0.910 107 L HN 0.008 nan 8.230 nan 0.000 0.437 108 K N 0.517 120.985 120.400 0.114 0.000 1.985 108 K HA -0.121 4.199 4.320 0.001 0.000 0.210 108 K C 2.218 178.824 176.600 0.011 0.000 1.047 108 K CA 1.619 57.952 56.287 0.076 0.000 0.932 108 K CB -0.498 32.074 32.500 0.119 0.000 0.716 108 K HN 0.242 nan 8.250 nan 0.000 0.439 109 A N 0.890 123.713 122.820 0.005 0.000 1.883 109 A HA -0.178 4.143 4.320 0.001 0.000 0.217 109 A C 2.388 179.942 177.584 -0.051 0.000 1.186 109 A CA 2.554 54.576 52.037 -0.024 0.000 0.624 109 A CB -1.118 17.868 19.000 -0.024 0.000 0.822 109 A HN 0.383 nan 8.150 nan 0.000 0.444 110 T N -0.014 114.507 114.554 -0.055 0.000 2.684 110 T HA -0.147 4.204 4.350 0.001 0.000 0.267 110 T C 1.821 176.465 174.700 -0.094 0.000 1.036 110 T CA 1.556 63.605 62.100 -0.084 0.000 1.148 110 T CB -0.380 68.438 68.868 -0.083 0.000 0.863 110 T HN 0.275 nan 8.240 nan 0.000 0.436 111 L N 1.324 122.498 121.223 -0.081 0.000 2.083 111 L HA 0.122 4.463 4.340 0.001 0.000 0.209 111 L C 2.570 179.380 176.870 -0.100 0.000 1.083 111 L CA 1.631 56.416 54.840 -0.091 0.000 0.752 111 L CB -1.139 40.869 42.059 -0.084 0.000 0.899 111 L HN 0.234 nan 8.230 nan 0.000 0.433 112 A N -0.649 122.121 122.820 -0.084 0.000 1.902 112 A HA -0.086 4.235 4.320 0.001 0.000 0.217 112 A C 2.462 179.977 177.584 -0.115 0.000 1.181 112 A CA 1.728 53.709 52.037 -0.092 0.000 0.623 112 A CB -1.100 17.863 19.000 -0.062 0.000 0.818 112 A HN 0.523 nan 8.150 nan 0.000 0.443 113 A N 0.021 122.777 122.820 -0.106 0.000 1.908 113 A HA -0.115 4.206 4.320 0.001 0.000 0.218 113 A C 2.122 179.625 177.584 -0.135 0.000 1.181 113 A CA 1.586 53.553 52.037 -0.116 0.000 0.627 113 A CB -0.646 18.278 19.000 -0.126 0.000 0.818 113 A HN 0.501 nan 8.150 nan 0.000 0.445 114 I N -0.967 119.519 120.570 -0.139 0.000 2.286 114 I HA -0.257 3.914 4.170 0.001 0.000 0.248 114 I C 2.582 178.592 176.117 -0.179 0.000 1.115 114 I CA 1.296 62.515 61.300 -0.135 0.000 1.392 114 I CB -0.308 37.623 38.000 -0.116 0.000 1.065 114 I HN 0.284 nan 8.210 nan 0.000 0.418 115 R N 0.539 120.874 120.500 -0.274 0.000 2.285 115 R HA -0.092 4.249 4.340 0.001 0.000 0.213 115 R C 1.762 177.727 176.300 -0.559 0.000 1.068 115 R CA 0.538 56.260 56.100 -0.630 0.000 1.004 115 R CB -0.031 29.967 30.300 -0.504 0.000 0.873 115 R HN 0.173 nan 8.270 nan 0.000 0.467 116 K N -0.483 119.764 120.400 -0.256 0.000 2.486 116 K HA 0.050 4.371 4.320 0.001 0.000 0.194 116 K C 1.185 177.743 176.600 -0.071 0.000 1.033 116 K CA 0.811 57.014 56.287 -0.140 0.000 1.004 116 K CB 0.233 32.680 32.500 -0.087 0.000 0.798 116 K HN 0.379 nan 8.250 nan 0.000 0.495 117 G N 1.787 110.549 108.800 -0.064 0.000 2.175 117 G HA2 -0.306 3.655 3.960 0.001 0.000 0.265 117 G HA3 -0.306 3.655 3.960 0.001 0.000 0.265 117 G C 0.625 175.542 174.900 0.029 0.000 0.979 117 G CA 0.978 46.096 45.100 0.029 0.000 0.663 117 G HN 0.214 nan 8.290 nan 0.000 0.533 118 K N -0.072 120.332 120.400 0.007 0.000 3.290 118 K HA 0.488 4.809 4.320 0.001 0.000 0.271 118 K C 0.665 177.277 176.600 0.019 0.000 1.071 118 K CA 0.231 56.539 56.287 0.035 0.000 1.609 118 K CB -0.792 31.734 32.500 0.042 0.000 2.191 118 K HN 0.117 nan 8.250 nan 0.000 0.698 119 T N 1.441 116.011 114.554 0.027 0.000 2.771 119 T HA 0.430 4.781 4.350 0.001 0.000 0.281 119 T C -0.686 173.897 174.700 -0.194 0.000 0.982 119 T CA -0.584 61.507 62.100 -0.015 0.000 0.978 119 T CB 1.097 70.066 68.868 0.168 0.000 0.930 119 T HN 0.030 nan 8.240 nan 0.000 0.447 120 V N 2.990 122.750 119.914 -0.257 0.000 2.380 120 V HA 0.583 4.703 4.120 0.001 0.000 0.286 120 V C 0.223 176.080 176.094 -0.395 0.000 1.015 120 V CA -1.150 60.935 62.300 -0.359 0.000 0.834 120 V CB 1.265 32.937 31.823 -0.251 0.000 1.009 120 V HN 1.076 nan 8.190 nan 0.000 0.428 121 A N 5.545 128.023 122.820 -0.570 0.000 2.395 121 A HA 0.597 4.918 4.320 0.001 0.000 0.286 121 A C -0.528 176.877 177.584 -0.299 0.000 1.193 121 A CA -0.120 51.678 52.037 -0.398 0.000 0.852 121 A CB 0.085 18.828 19.000 -0.427 0.000 1.118 121 A HN 0.767 nan 8.150 nan 0.000 0.524 122 L N 3.428 124.522 121.223 -0.216 0.000 2.260 122 L HA 0.567 4.908 4.340 0.001 0.000 0.289 122 L C 0.879 177.688 176.870 -0.103 0.000 1.057 122 L CA 0.777 55.517 54.840 -0.167 0.000 0.811 122 L CB 1.190 43.147 42.059 -0.170 0.000 1.184 122 L HN 0.714 nan 8.230 nan 0.000 0.429 123 A N 3.799 126.568 122.820 -0.086 0.000 2.127 123 A HA 0.148 4.469 4.320 0.001 0.000 0.204 123 A C 0.956 178.522 177.584 -0.029 0.000 1.243 123 A CA -0.038 51.977 52.037 -0.038 0.000 0.887 123 A CB -0.168 18.812 19.000 -0.033 0.000 0.933 123 A HN 0.678 nan 8.150 nan 0.000 0.479 124 N N 1.806 120.475 118.700 -0.051 0.000 2.892 124 N HA -0.002 4.739 4.740 0.001 0.000 0.300 124 N C 1.174 176.657 175.510 -0.044 0.000 1.211 124 N CA 0.357 53.382 53.050 -0.042 0.000 1.158 124 N CB -0.058 38.395 38.487 -0.056 0.000 1.455 124 N HN 0.583 nan 8.380 nan 0.000 0.524 125 K N 0.423 120.812 120.400 -0.018 0.000 2.209 125 K HA -0.105 4.215 4.320 0.001 0.000 0.204 125 K C 0.529 177.117 176.600 -0.020 0.000 1.048 125 K CA 0.911 57.189 56.287 -0.014 0.000 0.940 125 K CB 0.098 32.631 32.500 0.055 0.000 0.729 125 K HN 0.151 nan 8.250 nan 0.000 0.451 126 E N 1.611 121.808 120.200 -0.006 0.000 2.209 126 E HA -0.118 4.233 4.350 0.001 0.000 0.196 126 E C 2.010 178.593 176.600 -0.029 0.000 0.993 126 E CA 1.027 57.426 56.400 -0.003 0.000 0.819 126 E CB -0.326 29.381 29.700 0.012 0.000 0.745 126 E HN 0.370 nan 8.360 nan 0.000 0.477 127 S N 1.280 116.948 115.700 -0.053 0.000 2.369 127 S HA -0.174 4.297 4.470 0.001 0.000 0.225 127 S C 2.103 176.626 174.600 -0.128 0.000 1.043 127 S CA 1.215 59.364 58.200 -0.086 0.000 1.074 127 S CB -0.427 62.709 63.200 -0.106 0.000 0.962 127 S HN 0.251 nan 8.310 nan 0.000 0.433 128 L N 1.181 122.318 121.223 -0.143 0.000 2.131 128 L HA -0.095 4.246 4.340 0.001 0.000 0.210 128 L C 2.298 179.074 176.870 -0.156 0.000 1.092 128 L CA 0.739 55.456 54.840 -0.205 0.000 0.759 128 L CB -0.759 41.207 42.059 -0.155 0.000 0.903 128 L HN 0.216 nan 8.230 nan 0.000 0.435 129 V N -1.269 118.619 119.914 -0.044 0.000 2.323 129 V HA -0.194 3.927 4.120 0.001 0.000 0.244 129 V C 2.379 178.470 176.094 -0.006 0.000 1.041 129 V CA 2.026 64.339 62.300 0.022 0.000 1.025 129 V CB -0.227 31.617 31.823 0.035 0.000 0.656 129 V HN 0.360 nan 8.190 nan 0.000 0.451 130 S N -0.198 115.479 115.700 -0.038 0.000 2.421 130 S HA 0.278 4.749 4.470 0.001 0.000 0.224 130 S C 1.471 176.014 174.600 -0.096 0.000 1.035 130 S CA 0.826 59.001 58.200 -0.041 0.000 0.953 130 S CB 0.213 63.402 63.200 -0.019 0.000 0.810 130 S HN 0.601 nan 8.310 nan 0.000 0.497 131 A N 0.760 123.491 122.820 -0.150 0.000 2.610 131 A HA 0.648 4.969 4.320 0.001 0.000 0.290 131 A C 1.508 178.929 177.584 -0.273 0.000 1.001 131 A CA 0.199 52.122 52.037 -0.190 0.000 1.004 131 A CB -0.419 18.469 19.000 -0.186 0.000 1.220 131 A HN 0.354 nan 8.150 nan 0.000 0.507 132 G N 0.718 109.258 108.800 -0.433 0.000 2.476 132 G HA2 -0.084 3.876 3.960 0.001 0.000 0.218 132 G HA3 -0.084 3.876 3.960 0.001 0.000 0.218 132 G C 1.476 176.027 174.900 -0.582 0.000 1.164 132 G CA 1.500 46.118 45.100 -0.803 0.000 0.768 132 G HN 0.755 nan 8.290 nan 0.000 0.560 133 G N 0.822 109.394 108.800 -0.379 0.000 2.446 133 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 133 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 133 G C 1.828 176.650 174.900 -0.130 0.000 1.168 133 G CA 0.896 45.910 45.100 -0.144 0.000 0.771 133 G HN 0.432 nan 8.290 nan 0.000 0.551 134 L N -0.050 121.088 121.223 -0.141 0.000 1.994 134 L HA -0.103 4.238 4.340 0.001 0.000 0.208 134 L C 3.153 179.953 176.870 -0.117 0.000 1.071 134 L CA 0.972 55.742 54.840 -0.116 0.000 0.745 134 L CB -0.510 41.473 42.059 -0.127 0.000 0.892 134 L HN 0.120 nan 8.230 nan 0.000 0.431 135 M N -0.264 119.244 119.600 -0.152 0.000 2.089 135 M HA -0.242 4.239 4.480 0.001 0.000 0.257 135 M C 2.356 178.580 176.300 -0.125 0.000 1.071 135 M CA 1.867 57.080 55.300 -0.145 0.000 1.096 135 M CB -1.022 31.468 32.600 -0.183 0.000 1.330 135 M HN 0.214 nan 8.290 nan 0.000 0.403 136 I N 0.143 120.628 120.570 -0.141 0.000 2.546 136 I HA -0.206 3.965 4.170 0.001 0.000 0.255 136 I C 1.827 177.897 176.117 -0.078 0.000 1.163 136 I CA 1.115 62.346 61.300 -0.115 0.000 1.457 136 I CB -1.464 36.465 38.000 -0.118 0.000 1.092 136 I HN 0.243 nan 8.210 nan 0.000 0.434 137 D N 1.330 121.689 120.400 -0.069 0.000 2.144 137 D HA -0.072 4.569 4.640 0.001 0.000 0.200 137 D C 2.290 178.573 176.300 -0.028 0.000 0.978 137 D CA 1.412 55.382 54.000 -0.050 0.000 0.833 137 D CB 0.050 40.822 40.800 -0.047 0.000 0.961 137 D HN 0.271 nan 8.370 nan 0.000 0.470 138 A N 0.754 123.573 122.820 -0.003 0.000 1.930 138 A HA -0.109 4.212 4.320 0.001 0.000 0.217 138 A C 2.513 180.167 177.584 0.116 0.000 1.175 138 A CA 0.955 53.050 52.037 0.096 0.000 0.627 138 A CB -0.629 18.407 19.000 0.059 0.000 0.815 138 A HN 0.132 nan 8.150 nan 0.000 0.443 139 V N 0.050 119.972 119.914 0.013 0.000 2.343 139 V HA -0.255 3.866 4.120 0.001 0.000 0.247 139 V C 2.647 178.740 176.094 -0.002 0.000 1.051 139 V CA 2.206 64.503 62.300 -0.005 0.000 1.036 139 V CB -0.772 31.015 31.823 -0.060 0.000 0.654 139 V HN 0.522 nan 8.190 nan 0.000 0.451 140 R N -0.335 120.149 120.500 -0.028 0.000 2.090 140 R HA -0.144 4.197 4.340 0.001 0.000 0.228 140 R C 2.373 178.636 176.300 -0.061 0.000 1.110 140 R CA 1.438 57.514 56.100 -0.039 0.000 0.973 140 R CB -0.258 30.014 30.300 -0.048 0.000 0.869 140 R HN 0.612 nan 8.270 nan 0.000 0.440 141 E N 0.204 120.344 120.200 -0.100 0.000 2.106 141 E HA -0.178 4.172 4.350 0.001 0.000 0.192 141 E C 0.680 177.053 176.600 -0.379 0.000 0.984 141 E CA 1.226 57.476 56.400 -0.250 0.000 0.806 141 E CB 0.153 29.645 29.700 -0.346 0.000 0.750 141 E HN 0.503 nan 8.360 nan 0.000 0.458 142 H N -1.749 117.308 119.070 -0.021 0.000 2.594 142 H HA 0.299 4.856 4.556 0.001 0.000 0.279 142 H C 0.682 176.007 175.328 -0.005 0.000 1.042 142 H CA 0.402 56.442 56.048 -0.014 0.000 1.177 142 H CB 1.297 31.047 29.762 -0.020 0.000 1.524 142 H HN 0.282 nan 8.280 nan 0.000 0.537 143 G N 1.689 110.527 108.800 0.063 0.000 2.273 143 G HA2 -0.328 3.632 3.960 0.001 0.000 0.280 143 G HA3 -0.328 3.632 3.960 0.001 0.000 0.280 143 G C 0.175 175.112 174.900 0.062 0.000 1.047 143 G CA 0.523 45.656 45.100 0.055 0.000 0.869 143 G HN 0.389 nan 8.290 nan 0.000 0.502 144 T N 0.737 115.321 114.554 0.050 0.000 2.919 144 T HA 0.449 4.799 4.350 0.001 0.000 0.302 144 T C 0.719 175.412 174.700 -0.013 0.000 1.031 144 T CA 0.510 62.619 62.100 0.016 0.000 1.127 144 T CB 1.313 70.174 68.868 -0.012 0.000 0.952 144 T HN 0.206 nan 8.240 nan 0.000 0.540 145 T N 4.055 118.594 114.554 -0.026 0.000 2.811 145 T HA 0.323 4.674 4.350 0.001 0.000 0.309 145 T C 0.017 174.614 174.700 -0.172 0.000 1.005 145 T CA -0.442 61.608 62.100 -0.084 0.000 0.955 145 T CB -0.112 68.730 68.868 -0.043 0.000 0.970 145 T HN 0.379 nan 8.240 nan 0.000 0.496 146 L N 5.730 126.841 121.223 -0.186 0.000 2.260 146 L HA 0.510 4.850 4.340 0.001 0.000 0.289 146 L C -0.905 175.779 176.870 -0.311 0.000 1.057 146 L CA -0.645 54.062 54.840 -0.223 0.000 0.811 146 L CB 0.403 42.350 42.059 -0.186 0.000 1.184 146 L HN 0.513 nan 8.230 nan 0.000 0.429 147 L N 7.869 128.868 121.223 -0.373 0.000 2.316 147 L HA 0.473 4.813 4.340 0.001 0.000 0.280 147 L C -2.126 174.549 176.870 -0.324 0.000 1.006 147 L CA -1.942 52.587 54.840 -0.519 0.000 0.836 147 L CB 1.795 43.527 42.059 -0.545 0.000 1.221 147 L HN 0.436 nan 8.230 nan 0.000 0.418 148 P HA 0.021 nan 4.420 nan 0.000 0.271 148 P C 0.463 177.756 177.300 -0.011 0.000 1.226 148 P CA -0.091 62.956 63.100 -0.088 0.000 0.765 148 P CB 1.998 33.725 31.700 0.044 0.000 0.835 149 V N 2.183 122.103 119.914 0.009 0.000 2.992 149 V HA -0.015 4.105 4.120 0.001 0.000 0.250 149 V C 0.909 177.046 176.094 0.072 0.000 1.090 149 V CA 0.904 63.231 62.300 0.046 0.000 1.101 149 V CB -0.677 31.159 31.823 0.022 0.000 0.743 149 V HN 0.503 nan 8.190 nan 0.000 0.468 150 D N 0.429 120.889 120.400 0.100 0.000 2.419 150 D HA 0.017 4.657 4.640 0.001 0.000 0.236 150 D C 1.365 177.698 176.300 0.054 0.000 1.165 150 D CA 0.425 54.478 54.000 0.089 0.000 0.882 150 D CB 1.147 42.043 40.800 0.159 0.000 1.201 150 D HN 0.040 nan 8.370 nan 0.000 0.443 151 S N 1.191 116.875 115.700 -0.027 0.000 2.351 151 S HA -0.202 4.269 4.470 0.001 0.000 0.220 151 S C 1.650 176.227 174.600 -0.038 0.000 1.035 151 S CA 1.341 59.481 58.200 -0.100 0.000 1.031 151 S CB -0.072 62.974 63.200 -0.257 0.000 0.928 151 S HN 0.456 nan 8.310 nan 0.000 0.433 152 E N 0.554 120.706 120.200 -0.080 0.000 2.038 152 E HA -0.135 4.216 4.350 0.001 0.000 0.195 152 E C 1.875 178.481 176.600 0.010 0.000 1.000 152 E CA 1.570 57.923 56.400 -0.078 0.000 0.803 152 E CB -0.387 29.177 29.700 -0.226 0.000 0.750 152 E HN 0.688 nan 8.360 nan 0.000 0.448 153 H N -0.415 118.778 119.070 0.205 0.000 2.423 153 H HA 0.018 4.574 4.556 0.001 0.000 0.297 153 H C 1.919 177.468 175.328 0.369 0.000 1.075 153 H CA 1.062 57.315 56.048 0.342 0.000 1.342 153 H CB 0.068 29.990 29.762 0.266 0.000 1.395 153 H HN 0.111 nan 8.280 nan 0.000 0.530 154 N N 0.750 119.641 118.700 0.319 0.000 2.270 154 N HA -0.097 4.644 4.740 0.001 0.000 0.181 154 N C 1.992 177.630 175.510 0.213 0.000 1.016 154 N CA 0.830 54.019 53.050 0.233 0.000 0.870 154 N CB 0.075 38.633 38.487 0.118 0.000 0.979 154 N HN 0.351 nan 8.380 nan 0.000 0.431 155 A N 1.673 124.609 122.820 0.193 0.000 1.858 155 A HA -0.072 4.248 4.320 0.001 0.000 0.216 155 A C 2.292 179.988 177.584 0.187 0.000 1.190 155 A CA 0.897 53.047 52.037 0.188 0.000 0.617 155 A CB -0.731 18.399 19.000 0.217 0.000 0.827 155 A HN 0.302 nan 8.150 nan 0.000 0.443 156 I N -1.801 118.871 120.570 0.169 0.000 2.151 156 I HA -0.291 3.880 4.170 0.001 0.000 0.243 156 I C 2.362 178.536 176.117 0.095 0.000 1.080 156 I CA 1.887 63.206 61.300 0.031 0.000 1.339 156 I CB -0.395 37.479 38.000 -0.211 0.000 1.039 156 I HN 0.441 nan 8.210 nan 0.000 0.409 157 F N 1.624 121.681 119.950 0.178 0.000 2.120 157 F HA -0.296 4.232 4.527 0.001 0.000 0.300 157 F C 2.610 178.654 175.800 0.407 0.000 1.095 157 F CA 1.834 60.074 58.000 0.400 0.000 1.249 157 F CB -0.350 38.928 39.000 0.464 0.000 0.995 157 F HN 0.088 nan 8.300 nan 0.000 0.480 158 Q N -1.450 118.636 119.800 0.476 0.000 2.364 158 Q HA -0.148 4.193 4.340 0.001 0.000 0.207 158 Q C 1.774 177.935 176.000 0.269 0.000 0.970 158 Q CA 1.238 57.260 55.803 0.366 0.000 0.888 158 Q CB -0.238 28.603 28.738 0.171 0.000 0.951 158 Q HN 0.445 nan 8.270 nan 0.000 0.469 159 C N -0.673 118.753 119.300 0.210 0.000 3.183 159 C HA 0.280 4.740 4.460 0.001 0.000 0.285 159 C C 0.373 175.458 174.990 0.158 0.000 1.313 159 C CA -0.893 58.230 59.018 0.176 0.000 1.711 159 C CB -0.757 27.065 27.740 0.137 0.000 2.135 159 C HN 0.262 nan 8.230 nan 0.000 0.651 160 F N 4.221 124.099 119.950 -0.120 0.000 2.394 160 F HA 0.413 4.941 4.527 0.001 0.000 0.340 160 F C -1.990 173.585 175.800 -0.376 0.000 1.105 160 F CA -2.317 55.472 58.000 -0.353 0.000 1.124 160 F CB 1.051 39.680 39.000 -0.618 0.000 1.145 160 F HN -0.031 nan 8.300 nan 0.000 0.505 161 P HA 0.125 nan 4.420 nan 0.000 0.241 161 P C -1.267 175.948 177.300 -0.141 0.000 1.780 161 P CA -0.215 62.749 63.100 -0.225 0.000 1.111 161 P CB -0.410 31.257 31.700 -0.055 0.000 1.852 162 H N 1.444 120.687 119.070 0.289 0.000 2.897 162 H HA 0.050 4.607 4.556 0.002 0.000 0.347 162 H C 0.775 176.322 175.328 0.365 0.000 1.068 162 H CA 0.815 57.071 56.048 0.347 0.000 1.426 162 H CB -0.088 29.865 29.762 0.318 0.000 1.410 162 H HN 0.514 nan 8.280 nan 0.000 0.597 163 H N -0.690 118.505 119.070 0.207 0.000 3.428 163 H HA -0.162 4.395 4.556 0.001 0.000 0.204 163 H C -0.495 174.798 175.328 -0.059 0.000 1.078 163 H CA 0.999 57.098 56.048 0.085 0.000 1.183 163 H CB -1.387 28.435 29.762 0.100 0.000 1.132 163 H HN 0.702 nan 8.280 nan 0.000 0.323 164 N N -0.039 118.626 118.700 -0.057 0.000 2.635 164 N HA 0.129 4.870 4.740 0.001 0.000 0.252 164 N C 0.493 175.783 175.510 -0.366 0.000 1.589 164 N CA -0.193 52.618 53.050 -0.398 0.000 0.828 164 N CB 0.640 38.613 38.487 -0.858 0.000 1.403 164 N HN 0.283 nan 8.380 nan 0.000 0.518 165 R N -0.030 120.384 120.500 -0.144 0.000 2.127 165 R HA -0.112 4.229 4.340 0.001 0.000 0.238 165 R C 0.350 176.573 176.300 -0.128 0.000 1.134 165 R CA 1.322 57.385 56.100 -0.061 0.000 0.975 165 R CB 0.009 30.370 30.300 0.102 0.000 0.865 165 R HN 0.162 nan 8.270 nan 0.000 0.447 166 D N -0.467 119.849 120.400 -0.141 0.000 2.351 166 D HA -0.139 4.502 4.640 0.001 0.000 0.216 166 D C 0.928 177.259 176.300 0.053 0.000 0.968 166 D CA 0.849 54.815 54.000 -0.057 0.000 0.899 166 D CB -0.025 40.748 40.800 -0.045 0.000 0.907 166 D HN 0.239 nan 8.370 nan 0.000 0.514 167 Y N 0.109 120.318 120.300 -0.153 0.000 2.544 167 Y HA 0.131 4.682 4.550 0.001 0.000 0.286 167 Y C 0.755 176.453 175.900 -0.337 0.000 1.141 167 Y CA -0.418 57.581 58.100 -0.168 0.000 1.299 167 Y CB -0.398 38.001 38.460 -0.101 0.000 1.030 167 Y HN -0.198 nan 8.280 nan 0.000 0.543 168 V N 1.809 121.553 119.914 -0.283 0.000 2.461 168 V HA 0.155 4.276 4.120 0.001 0.000 0.275 168 V C 1.325 177.274 176.094 -0.241 0.000 1.047 168 V CA -0.276 61.765 62.300 -0.432 0.000 0.955 168 V CB 1.662 33.181 31.823 -0.507 0.000 0.988 168 V HN 0.149 nan 8.190 nan 0.000 0.471 169 R N 4.295 124.660 120.500 -0.226 0.000 2.112 169 R HA 0.182 4.523 4.340 0.001 0.000 0.216 169 R C 0.614 176.825 176.300 -0.147 0.000 1.080 169 R CA 0.553 56.570 56.100 -0.138 0.000 0.996 169 R CB 0.382 30.623 30.300 -0.098 0.000 0.902 169 R HN 0.848 nan 8.270 nan 0.000 0.449 170 R N -0.788 119.597 120.500 -0.191 0.000 2.709 170 R HA 0.360 4.701 4.340 0.001 0.000 0.270 170 R C -1.551 174.614 176.300 -0.225 0.000 1.038 170 R CA -0.807 55.178 56.100 -0.193 0.000 0.872 170 R CB 0.800 31.032 30.300 -0.113 0.000 1.259 170 R HN -0.044 nan 8.270 nan 0.000 0.473 171 I N 2.523 122.934 120.570 -0.264 0.000 2.436 171 I HA 0.420 4.591 4.170 0.001 0.000 0.289 171 I C -0.484 175.612 176.117 -0.034 0.000 1.010 171 I CA -1.027 60.156 61.300 -0.196 0.000 1.098 171 I CB 2.037 39.836 38.000 -0.336 0.000 1.266 171 I HN 0.455 nan 8.210 nan 0.000 0.434 172 I N 7.079 127.654 120.570 0.009 0.000 2.339 172 I HA 0.382 4.552 4.170 0.001 0.000 0.290 172 I C -0.304 175.874 176.117 0.102 0.000 0.994 172 I CA -0.452 60.885 61.300 0.061 0.000 1.191 172 I CB 1.439 39.451 38.000 0.019 0.000 1.343 172 I HN 0.370 nan 8.210 nan 0.000 0.458 173 I N 6.206 126.862 120.570 0.143 0.000 2.306 173 I HA 0.153 4.324 4.170 0.001 0.000 0.288 173 I C 0.685 176.868 176.117 0.110 0.000 1.036 173 I CA -0.381 60.996 61.300 0.129 0.000 1.221 173 I CB 1.139 39.226 38.000 0.144 0.000 1.385 173 I HN 0.585 nan 8.210 nan 0.000 0.472 174 T N 3.235 117.861 114.554 0.120 0.000 2.913 174 T HA 0.690 5.041 4.350 0.001 0.000 0.297 174 T C -0.096 174.674 174.700 0.115 0.000 1.029 174 T CA -0.729 61.464 62.100 0.155 0.000 1.104 174 T CB 1.638 70.639 68.868 0.223 0.000 0.964 174 T HN 0.648 nan 8.240 nan 0.000 0.532 175 A N 1.751 124.629 122.820 0.096 0.000 2.398 175 A HA 0.631 4.952 4.320 0.001 0.000 0.301 175 A C 1.117 178.697 177.584 -0.007 0.000 1.041 175 A CA -0.332 51.717 52.037 0.019 0.000 0.711 175 A CB 1.453 20.432 19.000 -0.034 0.000 1.240 175 A HN 1.184 nan 8.150 nan 0.000 0.420 176 S N 1.697 117.370 115.700 -0.046 0.000 2.442 176 S HA 0.215 4.685 4.470 0.001 0.000 0.236 176 S C 1.541 176.075 174.600 -0.111 0.000 1.007 176 S CA 1.794 59.939 58.200 -0.092 0.000 0.965 176 S CB -0.207 62.935 63.200 -0.097 0.000 0.773 176 S HN 2.747 nan 8.310 nan 0.000 0.504 177 G N 0.195 108.914 108.800 -0.136 0.000 2.213 177 G HA2 0.217 4.177 3.960 0.001 0.000 0.236 177 G HA3 0.217 4.177 3.960 0.001 0.000 0.236 177 G C 1.216 175.977 174.900 -0.232 0.000 0.991 177 G CA 0.251 45.234 45.100 -0.196 0.000 0.629 177 G HN 1.956 nan 8.290 nan 0.000 0.517 178 G N -0.092 108.604 108.800 -0.174 0.000 2.860 178 G HA2 0.175 4.136 3.960 0.001 0.000 0.553 178 G HA3 0.175 4.136 3.960 0.001 0.000 0.553 178 G C -0.614 174.182 174.900 -0.173 0.000 1.439 178 G CA 0.278 45.277 45.100 -0.169 0.000 0.879 178 G HN 0.896 nan 8.290 nan 0.000 0.545 179 P HA -0.018 nan 4.420 nan 0.000 0.221 179 P C 0.894 177.985 177.300 -0.348 0.000 1.145 179 P CA 1.405 64.261 63.100 -0.406 0.000 0.795 179 P CB -0.031 31.274 31.700 -0.658 0.000 0.775 180 F N -0.424 119.561 119.950 0.057 0.000 2.750 180 F HA 0.375 4.903 4.527 0.001 0.000 0.297 180 F C 2.198 178.141 175.800 0.240 0.000 1.138 180 F CA -1.112 56.962 58.000 0.124 0.000 1.346 180 F CB -0.818 38.276 39.000 0.158 0.000 0.965 180 F HN -0.209 nan 8.300 nan 0.000 0.514 181 R N 0.764 121.405 120.500 0.235 0.000 2.117 181 R HA -0.179 4.162 4.340 0.001 0.000 0.243 181 R C 1.540 177.967 176.300 0.212 0.000 1.143 181 R CA 2.165 58.372 56.100 0.180 0.000 0.968 181 R CB -0.219 30.101 30.300 0.033 0.000 0.863 181 R HN 0.341 nan 8.270 nan 0.000 0.444 182 T N -2.684 111.972 114.554 0.169 0.000 3.174 182 T HA 0.208 4.559 4.350 0.001 0.000 0.269 182 T C -0.070 174.700 174.700 0.117 0.000 1.017 182 T CA -0.510 61.664 62.100 0.122 0.000 0.899 182 T CB 0.589 69.502 68.868 0.074 0.000 1.077 182 T HN -0.033 nan 8.240 nan 0.000 0.552 183 T N 3.085 117.737 114.554 0.164 0.000 2.875 183 T HA 0.561 4.912 4.350 0.001 0.000 0.284 183 T C 0.415 175.112 174.700 -0.004 0.000 0.995 183 T CA -0.608 61.540 62.100 0.080 0.000 1.060 183 T CB 1.505 70.424 68.868 0.085 0.000 0.967 183 T HN 0.530 nan 8.240 nan 0.000 0.476 184 S N 2.498 118.169 115.700 -0.048 0.000 2.617 184 S HA 0.313 4.784 4.470 0.001 0.000 0.269 184 S C 1.439 175.962 174.600 -0.129 0.000 1.292 184 S CA -0.910 57.246 58.200 -0.073 0.000 1.010 184 S CB 0.339 63.509 63.200 -0.050 0.000 0.944 184 S HN 0.644 nan 8.310 nan 0.000 0.536 185 L N 1.490 122.633 121.223 -0.133 0.000 2.081 185 L HA -0.154 4.186 4.340 0.001 0.000 0.212 185 L C 2.937 179.738 176.870 -0.116 0.000 1.080 185 L CA 1.719 56.471 54.840 -0.146 0.000 0.754 185 L CB -0.938 41.046 42.059 -0.124 0.000 0.893 185 L HN 0.986 nan 8.230 nan 0.000 0.433 186 A N -0.761 122.005 122.820 -0.090 0.000 1.930 186 A HA -0.250 4.071 4.320 0.001 0.000 0.217 186 A C 2.248 179.781 177.584 -0.085 0.000 1.175 186 A CA 1.778 53.772 52.037 -0.071 0.000 0.627 186 A CB -0.390 18.579 19.000 -0.051 0.000 0.815 186 A HN 0.482 nan 8.150 nan 0.000 0.443 187 E N -0.820 119.315 120.200 -0.109 0.000 2.216 187 E HA -0.041 4.310 4.350 0.001 0.000 0.192 187 E C 1.941 178.405 176.600 -0.227 0.000 0.988 187 E CA 0.531 56.852 56.400 -0.131 0.000 0.834 187 E CB -0.126 29.507 29.700 -0.111 0.000 0.772 187 E HN 0.645 nan 8.360 nan 0.000 0.479 188 M N 0.140 119.555 119.600 -0.308 0.000 2.296 188 M HA -0.083 4.398 4.480 0.001 0.000 0.265 188 M C 2.340 178.527 176.300 -0.190 0.000 1.064 188 M CA 1.079 56.088 55.300 -0.484 0.000 1.109 188 M CB -0.055 32.313 32.600 -0.387 0.000 1.396 188 M HN 0.152 nan 8.290 nan 0.000 0.430 189 A N 0.230 122.994 122.820 -0.093 0.000 2.024 189 A HA -0.149 4.172 4.320 0.001 0.000 0.220 189 A C 2.099 179.687 177.584 0.008 0.000 1.164 189 A CA 2.110 54.136 52.037 -0.019 0.000 0.643 189 A CB -0.944 18.037 19.000 -0.032 0.000 0.806 189 A HN 0.580 nan 8.150 nan 0.000 0.451 190 T N -3.180 111.357 114.554 -0.029 0.000 3.134 190 T HA 0.400 4.751 4.350 0.001 0.000 0.260 190 T C 0.204 174.919 174.700 0.025 0.000 1.027 190 T CA -0.057 62.049 62.100 0.011 0.000 0.913 190 T CB -0.502 68.364 68.868 -0.004 0.000 1.046 190 T HN -0.031 nan 8.240 nan 0.000 0.553 191 V N 3.903 123.802 119.914 -0.026 0.000 2.763 191 V HA 0.325 4.445 4.120 0.001 0.000 0.306 191 V C 1.203 177.442 176.094 0.242 0.000 1.059 191 V CA 0.045 62.347 62.300 0.005 0.000 1.138 191 V CB 0.668 32.319 31.823 -0.287 0.000 0.940 191 V HN 0.772 nan 8.190 nan 0.000 0.489 192 T N 2.643 117.322 114.554 0.209 0.000 2.943 192 T HA 0.406 4.757 4.350 0.001 0.000 0.284 192 T C -1.917 172.876 174.700 0.155 0.000 1.015 192 T CA -2.096 60.102 62.100 0.164 0.000 1.042 192 T CB 1.792 70.692 68.868 0.054 0.000 1.055 192 T HN 0.398 nan 8.240 nan 0.000 0.500 193 P HA -0.137 nan 4.420 nan 0.000 0.218 193 P C 1.537 178.810 177.300 -0.044 0.000 1.148 193 P CA 0.969 63.878 63.100 -0.318 0.000 0.822 193 P CB 0.100 31.461 31.700 -0.565 0.000 0.784 194 E N -0.163 120.016 120.200 -0.036 0.000 2.110 194 E HA -0.199 4.152 4.350 0.001 0.000 0.193 194 E C 2.105 178.720 176.600 0.024 0.000 0.988 194 E CA 1.121 57.517 56.400 -0.008 0.000 0.804 194 E CB -0.839 28.854 29.700 -0.012 0.000 0.745 194 E HN 0.316 nan 8.360 nan 0.000 0.458 195 R N 1.069 121.605 120.500 0.059 0.000 2.075 195 R HA 0.087 4.428 4.340 0.001 0.000 0.226 195 R C 1.180 177.515 176.300 0.058 0.000 1.114 195 R CA 0.938 57.078 56.100 0.068 0.000 0.972 195 R CB -0.039 30.324 30.300 0.105 0.000 0.869 195 R HN 0.112 nan 8.270 nan 0.000 0.437 196 A N 1.662 124.565 122.820 0.138 0.000 3.074 196 A HA 0.361 4.682 4.320 0.001 0.000 0.251 196 A C -0.605 177.001 177.584 0.036 0.000 1.695 196 A CA -0.144 51.922 52.037 0.049 0.000 1.343 196 A CB -0.187 18.963 19.000 0.251 0.000 1.078 196 A HN 0.106 nan 8.150 nan 0.000 0.644 207 K N 0.331 120.773 120.400 0.071 0.000 2.074 207 K HA -0.125 4.196 4.320 0.001 0.000 0.209 207 K C 1.896 178.539 176.600 0.072 0.000 1.048 207 K CA 2.114 58.447 56.287 0.078 0.000 0.926 207 K CB -0.416 32.118 32.500 0.057 0.000 0.713 207 K HN 0.507 nan 8.250 nan 0.000 0.444 208 I N 0.882 121.482 120.570 0.051 0.000 2.202 208 I HA -0.197 3.973 4.170 0.001 0.000 0.242 208 I C 2.262 178.404 176.117 0.042 0.000 1.091 208 I CA 1.059 62.382 61.300 0.039 0.000 1.368 208 I CB -1.261 36.752 38.000 0.022 0.000 1.058 208 I HN 0.066 nan 8.210 nan 0.000 0.410 209 S N 1.086 116.812 115.700 0.044 0.000 2.370 209 S HA -0.103 4.368 4.470 0.001 0.000 0.226 209 S C 2.003 176.652 174.600 0.081 0.000 1.033 209 S CA 1.040 59.263 58.200 0.037 0.000 1.011 209 S CB -0.127 63.093 63.200 0.033 0.000 0.852 209 S HN 0.268 nan 8.310 nan 0.000 0.457 210 I N 2.028 122.684 120.570 0.145 0.000 2.353 210 I HA -0.095 4.076 4.170 0.001 0.000 0.248 210 I C 1.703 177.935 176.117 0.192 0.000 1.119 210 I CA 1.194 62.637 61.300 0.238 0.000 1.417 210 I CB -1.341 36.837 38.000 0.297 0.000 1.078 210 I HN 0.175 nan 8.210 nan 0.000 0.421 211 D N 0.136 120.608 120.400 0.120 0.000 2.264 211 D HA -0.122 4.519 4.640 0.001 0.000 0.208 211 D C 2.345 178.688 176.300 0.072 0.000 0.966 211 D CA 0.976 55.029 54.000 0.088 0.000 0.864 211 D CB 0.087 40.923 40.800 0.060 0.000 0.933 211 D HN 0.162 nan 8.370 nan 0.000 0.499 212 S N -0.264 115.469 115.700 0.055 0.000 2.371 212 S HA -0.028 4.442 4.470 0.001 0.000 0.224 212 S C 1.995 176.603 174.600 0.013 0.000 1.029 212 S CA 1.100 59.302 58.200 0.003 0.000 0.978 212 S CB 0.015 63.198 63.200 -0.029 0.000 0.833 212 S HN 0.221 nan 8.310 nan 0.000 0.466 213 A N 0.785 123.662 122.820 0.094 0.000 1.898 213 A HA -0.048 4.273 4.320 0.001 0.000 0.216 213 A C 2.378 180.309 177.584 0.578 0.000 1.181 213 A CA 2.165 54.328 52.037 0.210 0.000 0.620 213 A CB -1.358 17.766 19.000 0.207 0.000 0.819 213 A HN 0.729 nan 8.150 nan 0.000 0.442 214 T N -4.906 109.940 114.554 0.486 0.000 3.081 214 T HA 0.209 4.560 4.350 0.001 0.000 0.255 214 T C 0.871 175.744 174.700 0.289 0.000 1.113 214 T CA 0.828 63.181 62.100 0.422 0.000 1.082 214 T CB -0.398 68.524 68.868 0.090 0.000 0.939 214 T HN 0.464 nan 8.240 nan 0.000 0.506 215 M N -1.429 118.230 119.600 0.099 0.000 2.939 215 M HA -0.189 4.292 4.480 0.001 0.000 0.202 215 M C 0.949 177.258 176.300 0.015 0.000 0.592 215 M CA 0.757 56.028 55.300 -0.047 0.000 0.749 215 M CB -1.733 30.735 32.600 -0.218 0.000 2.692 215 M HN 0.444 nan 8.290 nan 0.000 0.382 216 M N 1.963 121.593 119.600 0.050 0.000 2.319 216 M HA -0.043 4.438 4.480 0.001 0.000 0.265 216 M C 1.761 178.083 176.300 0.037 0.000 1.068 216 M CA 2.518 57.846 55.300 0.046 0.000 1.118 216 M CB -0.348 32.279 32.600 0.045 0.000 1.395 216 M HN 0.488 nan 8.290 nan 0.000 0.435 217 N N -0.429 118.288 118.700 0.028 0.000 2.289 217 N HA -0.194 4.547 4.740 0.001 0.000 0.184 217 N C 1.168 176.690 175.510 0.020 0.000 1.016 217 N CA 1.196 54.261 53.050 0.025 0.000 0.872 217 N CB -0.558 37.937 38.487 0.013 0.000 0.973 217 N HN 0.306 nan 8.380 nan 0.000 0.433 218 K N 0.331 120.733 120.400 0.005 0.000 2.243 218 K HA 0.126 4.447 4.320 0.001 0.000 0.201 218 K C 2.055 178.675 176.600 0.033 0.000 1.051 218 K CA 0.822 57.113 56.287 0.007 0.000 0.970 218 K CB -0.568 31.917 32.500 -0.026 0.000 0.755 218 K HN 0.406 nan 8.250 nan 0.000 0.465 219 G N 1.321 110.145 108.800 0.039 0.000 2.394 219 G HA2 -0.157 3.804 3.960 0.001 0.000 0.215 219 G HA3 -0.157 3.804 3.960 0.001 0.000 0.215 219 G C 1.653 176.579 174.900 0.044 0.000 1.165 219 G CA 0.214 45.344 45.100 0.049 0.000 0.784 219 G HN 0.125 nan 8.290 nan 0.000 0.535 220 L N 0.162 121.416 121.223 0.052 0.000 2.046 220 L HA -0.065 4.276 4.340 0.001 0.000 0.208 220 L C 2.852 179.781 176.870 0.099 0.000 1.077 220 L CA 1.300 56.179 54.840 0.065 0.000 0.747 220 L CB -0.457 41.640 42.059 0.063 0.000 0.896 220 L HN 0.272 nan 8.230 nan 0.000 0.432 221 E N 0.021 120.287 120.200 0.111 0.000 2.110 221 E HA -0.253 4.098 4.350 0.001 0.000 0.193 221 E C 2.098 178.828 176.600 0.217 0.000 0.988 221 E CA 1.066 57.583 56.400 0.194 0.000 0.804 221 E CB -0.134 29.600 29.700 0.056 0.000 0.745 221 E HN 0.276 nan 8.360 nan 0.000 0.458 222 L N 1.103 122.374 121.223 0.080 0.000 2.017 222 L HA -0.159 4.182 4.340 0.001 0.000 0.208 222 L C 2.003 178.801 176.870 -0.119 0.000 1.073 222 L CA 1.546 56.361 54.840 -0.041 0.000 0.745 222 L CB -0.252 41.778 42.059 -0.047 0.000 0.894 222 L HN 0.093 nan 8.230 nan 0.000 0.432 223 I N -0.304 120.248 120.570 -0.031 0.000 2.127 223 I HA -0.317 3.854 4.170 0.001 0.000 0.241 223 I C 2.450 178.611 176.117 0.073 0.000 1.075 223 I CA 1.740 63.038 61.300 -0.002 0.000 1.334 223 I CB -0.554 37.483 38.000 0.061 0.000 1.040 223 I HN 0.361 nan 8.210 nan 0.000 0.405 224 E N 1.088 121.343 120.200 0.091 0.000 2.070 224 E HA -0.274 4.077 4.350 0.001 0.000 0.197 224 E C 2.336 178.861 176.600 -0.125 0.000 1.004 224 E CA 1.538 57.937 56.400 -0.001 0.000 0.805 224 E CB -0.317 29.342 29.700 -0.068 0.000 0.744 224 E HN 0.560 nan 8.360 nan 0.000 0.451 225 A N 1.099 123.938 122.820 0.032 0.000 1.933 225 A HA -0.187 4.133 4.320 0.001 0.000 0.218 225 A C 1.984 179.628 177.584 0.100 0.000 1.175 225 A CA 1.129 53.291 52.037 0.209 0.000 0.628 225 A CB -0.717 18.602 19.000 0.532 0.000 0.814 225 A HN 0.343 nan 8.150 nan 0.000 0.444 226 F N 0.627 120.357 119.950 -0.367 0.000 2.126 226 F HA -0.209 4.319 4.527 0.001 0.000 0.299 226 F C 2.108 177.788 175.800 -0.200 0.000 1.096 226 F CA 2.232 60.028 58.000 -0.339 0.000 1.255 226 F CB -0.648 38.052 39.000 -0.499 0.000 0.997 226 F HN 0.438 nan 8.300 nan 0.000 0.479 227 H N -0.494 118.401 119.070 -0.292 0.000 2.363 227 H HA -0.013 4.544 4.556 0.002 0.000 0.301 227 H C 2.336 177.412 175.328 -0.419 0.000 1.074 227 H CA 1.668 57.480 56.048 -0.394 0.000 1.354 227 H CB -0.216 29.402 29.762 -0.239 0.000 1.397 227 H HN 0.258 nan 8.280 nan 0.000 0.516 228 L N -0.548 120.436 121.223 -0.399 0.000 2.056 228 L HA -0.160 4.181 4.340 0.001 0.000 0.207 228 L C 1.160 177.501 176.870 -0.882 0.000 1.078 228 L CA 1.178 55.569 54.840 -0.748 0.000 0.749 228 L CB -0.111 41.206 42.059 -1.237 0.000 0.901 228 L HN 0.286 nan 8.230 nan 0.000 0.433 229 F N -1.311 118.529 119.950 -0.184 0.000 2.721 229 F HA 0.138 4.666 4.527 0.002 0.000 0.301 229 F C 0.877 176.571 175.800 -0.177 0.000 1.096 229 F CA -0.535 57.265 58.000 -0.333 0.000 1.308 229 F CB -0.336 38.392 39.000 -0.453 0.000 1.086 229 F HN -0.007 nan 8.300 nan 0.000 0.587 230 Q N 1.089 120.835 119.800 -0.090 0.000 2.443 230 Q HA -0.205 4.136 4.340 0.001 0.000 0.337 230 Q C -0.565 175.460 176.000 0.043 0.000 1.401 230 Q CA 0.444 56.160 55.803 -0.144 0.000 0.943 230 Q CB -1.628 27.035 28.738 -0.126 0.000 1.177 230 Q HN 0.451 nan 8.270 nan 0.000 0.394 231 I N -0.021 120.673 120.570 0.207 0.000 2.569 231 I HA 0.369 4.540 4.170 0.001 0.000 0.296 231 I C -2.111 174.269 176.117 0.438 0.000 1.028 231 I CA -2.669 58.785 61.300 0.257 0.000 1.082 231 I CB 2.076 40.166 38.000 0.150 0.000 1.264 231 I HN -0.095 nan 8.210 nan 0.000 0.429 232 P HA 0.012 nan 4.420 nan 0.000 0.261 232 P C 0.802 178.319 177.300 0.362 0.000 1.173 232 P CA 0.248 63.526 63.100 0.297 0.000 0.760 232 P CB 0.498 32.284 31.700 0.143 0.000 0.783 233 L N 2.894 124.285 121.223 0.279 0.000 2.089 233 L HA -0.246 4.095 4.340 0.001 0.000 0.213 233 L C 2.212 179.228 176.870 0.242 0.000 1.079 233 L CA 1.590 56.557 54.840 0.211 0.000 0.758 233 L CB -0.725 41.242 42.059 -0.153 0.000 0.891 233 L HN 0.524 nan 8.230 nan 0.000 0.433 234 E N 0.399 120.673 120.200 0.123 0.000 2.463 234 E HA -0.225 4.126 4.350 0.001 0.000 0.201 234 E C 1.424 178.064 176.600 0.067 0.000 1.045 234 E CA 0.937 57.383 56.400 0.077 0.000 0.872 234 E CB -0.260 29.461 29.700 0.036 0.000 0.797 234 E HN 0.538 nan 8.360 nan 0.000 0.538 235 K N -0.019 120.415 120.400 0.056 0.000 2.393 235 K HA 0.157 4.478 4.320 0.001 0.000 0.193 235 K C -0.102 176.391 176.600 -0.178 0.000 1.026 235 K CA -0.106 56.125 56.287 -0.093 0.000 1.064 235 K CB 0.187 32.577 32.500 -0.184 0.000 0.833 235 K HN 0.003 nan 8.250 nan 0.000 0.521 236 F N 1.872 121.862 119.950 0.067 0.000 2.394 236 F HA 0.193 4.721 4.527 0.001 0.000 0.340 236 F C 0.383 176.226 175.800 0.072 0.000 1.105 236 F CA -0.367 57.680 58.000 0.079 0.000 1.124 236 F CB 1.033 40.096 39.000 0.105 0.000 1.145 236 F HN -0.162 nan 8.300 nan 0.000 0.505 237 E N 3.136 123.483 120.200 0.245 0.000 2.317 237 E HA 0.540 4.891 4.350 0.001 0.000 0.270 237 E C -1.193 175.518 176.600 0.185 0.000 0.885 237 E CA -0.842 55.670 56.400 0.186 0.000 0.760 237 E CB 3.038 32.805 29.700 0.110 0.000 1.227 237 E HN 0.419 nan 8.360 nan 0.000 0.434 238 I N 2.652 123.326 120.570 0.174 0.000 2.378 238 I HA 0.287 4.457 4.170 0.001 0.000 0.291 238 I C -1.072 175.101 176.117 0.093 0.000 0.992 238 I CA -0.857 60.516 61.300 0.121 0.000 1.154 238 I CB 1.193 39.242 38.000 0.083 0.000 1.315 238 I HN 0.212 nan 8.210 nan 0.000 0.448 239 L N 8.027 129.309 121.223 0.097 0.000 2.333 239 L HA 0.512 4.853 4.340 0.001 0.000 0.280 239 L C -0.661 176.292 176.870 0.137 0.000 1.004 239 L CA -0.473 54.440 54.840 0.121 0.000 0.820 239 L CB 1.802 43.946 42.059 0.142 0.000 1.247 239 L HN 0.258 nan 8.230 nan 0.000 0.416 240 V N 4.840 124.824 119.914 0.117 0.000 2.455 240 V HA 0.225 4.346 4.120 0.001 0.000 0.273 240 V C -0.685 175.512 176.094 0.170 0.000 1.045 240 V CA -0.214 62.137 62.300 0.085 0.000 0.976 240 V CB 0.579 32.414 31.823 0.020 0.000 0.993 240 V HN 0.843 nan 8.190 nan 0.000 0.475 241 H N 7.106 126.177 119.070 0.002 0.000 2.917 241 H HA 0.403 4.959 4.556 0.001 0.000 0.279 241 H C -2.408 172.851 175.328 -0.115 0.000 1.211 241 H CA -1.838 54.154 56.048 -0.093 0.000 1.534 241 H CB 2.015 31.789 29.762 0.019 0.000 1.581 241 H HN 0.300 nan 8.280 nan 0.000 0.510 242 P HA -0.233 nan 4.420 nan 0.000 0.217 242 P C 1.197 178.240 177.300 -0.427 0.000 1.162 242 P CA 1.517 64.428 63.100 -0.314 0.000 0.901 242 P CB 0.451 32.019 31.700 -0.219 0.000 0.793 243 Q N -1.056 118.366 119.800 -0.630 0.000 2.234 243 Q HA -0.069 4.272 4.340 0.001 0.000 0.206 243 Q C 1.036 176.803 176.000 -0.388 0.000 0.980 243 Q CA 1.346 56.870 55.803 -0.466 0.000 0.869 243 Q CB -0.999 27.518 28.738 -0.369 0.000 0.912 243 Q HN 0.073 nan 8.270 nan 0.000 0.436 244 S N -1.712 113.641 115.700 -0.577 0.000 3.561 244 S HA -0.163 4.308 4.470 0.001 0.000 0.318 244 S C 0.942 175.637 174.600 0.158 0.000 1.181 244 S CA 0.561 58.726 58.200 -0.058 0.000 0.916 244 S CB -2.083 61.106 63.200 -0.018 0.000 0.966 244 S HN 0.427 nan 8.310 nan 0.000 0.550 245 V N -2.081 117.956 119.914 0.205 0.000 2.599 245 V HA 0.300 4.421 4.120 0.001 0.000 0.245 245 V C 1.001 177.033 176.094 -0.103 0.000 1.046 245 V CA 0.746 63.084 62.300 0.064 0.000 1.065 245 V CB -0.248 31.594 31.823 0.032 0.000 0.703 245 V HN 0.568 nan 8.190 nan 0.000 0.464 246 I N 1.297 121.939 120.570 0.120 0.000 2.352 246 I HA 0.245 4.415 4.170 0.001 0.000 0.290 246 I C 1.107 177.278 176.117 0.089 0.000 1.036 246 I CA 0.007 61.289 61.300 -0.029 0.000 1.336 246 I CB 0.856 38.821 38.000 -0.058 0.000 1.407 246 I HN 0.260 nan 8.210 nan 0.000 0.497 247 H N 3.284 122.424 119.070 0.116 0.000 2.548 247 H HA 0.268 4.825 4.556 0.001 0.000 0.265 247 H C 0.089 175.464 175.328 0.078 0.000 0.969 247 H CA -0.234 55.872 56.048 0.096 0.000 1.155 247 H CB 0.518 30.326 29.762 0.078 0.000 1.394 247 H HN 0.613 nan 8.280 nan 0.000 0.570 248 S N -0.366 115.436 115.700 0.171 0.000 2.716 248 S HA 0.174 4.645 4.470 0.001 0.000 0.277 248 S C -1.503 173.143 174.600 0.076 0.000 0.874 248 S CA -0.860 57.409 58.200 0.115 0.000 1.049 248 S CB 0.641 63.909 63.200 0.113 0.000 1.319 248 S HN 0.164 nan 8.310 nan 0.000 0.457 249 M N 1.193 120.819 119.600 0.044 0.000 2.683 249 M HA 0.740 5.221 4.480 0.001 0.000 0.274 249 M C -1.597 174.694 176.300 -0.013 0.000 1.272 249 M CA -0.885 54.426 55.300 0.018 0.000 0.833 249 M CB 2.250 34.844 32.600 -0.009 0.000 1.708 249 M HN 0.347 nan 8.290 nan 0.000 0.463 250 V N 0.638 120.541 119.914 -0.018 0.000 2.567 250 V HA 0.332 4.452 4.120 0.001 0.000 0.298 250 V C -0.953 175.088 176.094 -0.087 0.000 1.047 250 V CA -0.603 61.632 62.300 -0.107 0.000 0.880 250 V CB 1.800 33.532 31.823 -0.153 0.000 1.009 250 V HN 0.843 nan 8.190 nan 0.000 0.429 251 E N 3.303 123.416 120.200 -0.146 0.000 2.227 251 E HA 0.494 4.845 4.350 0.001 0.000 0.282 251 E C -1.375 175.118 176.600 -0.178 0.000 1.015 251 E CA -0.453 55.907 56.400 -0.068 0.000 0.823 251 E CB 1.041 30.702 29.700 -0.066 0.000 1.081 251 E HN 0.581 nan 8.360 nan 0.000 0.396 252 Y N 2.582 122.813 120.300 -0.115 0.000 2.392 252 Y HA 0.121 4.671 4.550 0.001 0.000 0.323 252 Y C 1.374 177.212 175.900 -0.103 0.000 1.291 252 Y CA -0.509 57.519 58.100 -0.120 0.000 1.345 252 Y CB 0.627 39.007 38.460 -0.135 0.000 1.320 252 Y HN 0.534 nan 8.280 nan 0.000 0.518 253 L N 0.206 121.449 121.223 0.033 0.000 2.191 253 L HA -0.180 4.161 4.340 0.001 0.000 0.212 253 L C 0.947 177.806 176.870 -0.017 0.000 1.103 253 L CA 1.530 56.362 54.840 -0.013 0.000 0.769 253 L CB -0.511 41.531 42.059 -0.028 0.000 0.908 253 L HN 0.691 nan 8.230 nan 0.000 0.438 254 D N -0.900 119.492 120.400 -0.013 0.000 2.319 254 D HA 0.121 4.761 4.640 0.001 0.000 0.230 254 D C 1.458 177.743 176.300 -0.025 0.000 1.094 254 D CA 0.631 54.610 54.000 -0.035 0.000 0.856 254 D CB 0.233 40.994 40.800 -0.064 0.000 0.915 254 D HN 0.234 nan 8.370 nan 0.000 0.517 255 G N -0.289 108.507 108.800 -0.007 0.000 2.225 255 G HA2 -0.306 3.655 3.960 0.001 0.000 0.254 255 G HA3 -0.306 3.655 3.960 0.001 0.000 0.254 255 G C 0.459 175.355 174.900 -0.006 0.000 0.988 255 G CA 0.190 45.282 45.100 -0.013 0.000 0.625 255 G HN 0.603 nan 8.290 nan 0.000 0.527 256 S N 0.587 116.288 115.700 0.002 0.000 2.516 256 S HA 0.562 5.033 4.470 0.001 0.000 0.282 256 S C 0.458 175.093 174.600 0.060 0.000 1.286 256 S CA -0.284 57.907 58.200 -0.014 0.000 1.066 256 S CB -0.014 63.131 63.200 -0.090 0.000 0.884 256 S HN 0.440 nan 8.310 nan 0.000 0.491 257 I N 5.975 126.559 120.570 0.023 0.000 2.362 257 I HA 0.353 4.524 4.170 0.001 0.000 0.289 257 I C -0.442 175.698 176.117 0.037 0.000 0.994 257 I CA -0.599 60.731 61.300 0.050 0.000 1.158 257 I CB 1.445 39.438 38.000 -0.012 0.000 1.315 257 I HN 0.415 nan 8.210 nan 0.000 0.451 258 L N 5.991 127.274 121.223 0.099 0.000 2.295 258 L HA 0.776 5.117 4.340 0.001 0.000 0.285 258 L C 0.082 176.989 176.870 0.063 0.000 1.035 258 L CA -0.455 54.426 54.840 0.067 0.000 0.806 258 L CB 1.645 43.767 42.059 0.105 0.000 1.214 258 L HN 0.672 nan 8.230 nan 0.000 0.426 259 A N 3.197 126.043 122.820 0.044 0.000 2.401 259 A HA 0.588 4.909 4.320 0.001 0.000 0.310 259 A C -1.142 176.479 177.584 0.062 0.000 1.075 259 A CA -0.550 51.514 52.037 0.045 0.000 0.746 259 A CB 2.070 21.081 19.000 0.018 0.000 1.277 259 A HN 0.584 nan 8.150 nan 0.000 0.425 260 Q N 2.025 121.869 119.800 0.074 0.000 2.347 260 Q HA 0.612 4.953 4.340 0.001 0.000 0.262 260 Q C -1.411 174.593 176.000 0.007 0.000 0.980 260 Q CA -0.072 55.782 55.803 0.086 0.000 0.867 260 Q CB 0.779 29.601 28.738 0.140 0.000 1.242 260 Q HN 0.693 nan 8.270 nan 0.000 0.453 261 I N 1.540 122.101 120.570 -0.014 0.000 2.846 261 I HA 0.860 5.031 4.170 0.001 0.000 0.307 261 I C 0.346 176.392 176.117 -0.119 0.000 1.053 261 I CA -0.897 60.315 61.300 -0.147 0.000 1.050 261 I CB 2.542 40.570 38.000 0.048 0.000 1.239 261 I HN 0.733 nan 8.210 nan 0.000 0.439 262 G N 1.618 110.277 108.800 -0.236 0.000 2.320 262 G HA2 0.264 4.225 3.960 0.001 0.000 0.297 262 G HA3 0.264 4.225 3.960 0.001 0.000 0.297 262 G C -1.060 173.865 174.900 0.041 0.000 1.344 262 G CA -0.396 44.687 45.100 -0.028 0.000 0.851 262 G HN 0.744 nan 8.290 nan 0.000 0.567 263 S N 0.047 115.790 115.700 0.072 0.000 2.608 263 S HA 0.539 5.010 4.470 0.001 0.000 0.261 263 S C -1.006 173.682 174.600 0.147 0.000 1.314 263 S CA -0.090 58.152 58.200 0.071 0.000 0.992 263 S CB 1.653 64.874 63.200 0.034 0.000 0.935 263 S HN 0.628 nan 8.310 nan 0.000 0.564 264 P HA 0.054 nan 4.420 nan 0.000 0.245 264 P C -0.159 177.154 177.300 0.022 0.000 1.212 264 P CA 0.125 63.255 63.100 0.049 0.000 0.774 264 P CB -0.232 31.483 31.700 0.025 0.000 0.999 265 D N 1.012 121.437 120.400 0.043 0.000 2.389 265 D HA -0.019 4.621 4.640 0.001 0.000 0.263 265 D C 1.322 177.646 176.300 0.039 0.000 1.255 265 D CA 0.093 54.117 54.000 0.040 0.000 0.914 265 D CB 0.705 41.534 40.800 0.048 0.000 1.116 265 D HN -0.138 nan 8.370 nan 0.000 0.502 266 M N 3.739 123.358 119.600 0.031 0.000 2.446 266 M HA -0.116 4.364 4.480 0.001 0.000 0.263 266 M C 1.757 178.092 176.300 0.057 0.000 1.066 266 M CA 0.969 56.289 55.300 0.033 0.000 1.087 266 M CB -0.541 32.078 32.600 0.032 0.000 1.406 266 M HN 0.398 nan 8.290 nan 0.000 0.459 267 R N -1.041 119.496 120.500 0.060 0.000 2.237 267 R HA -0.061 4.280 4.340 0.001 0.000 0.219 267 R C 2.014 178.365 176.300 0.086 0.000 1.080 267 R CA 1.234 57.374 56.100 0.067 0.000 0.995 267 R CB -0.342 29.990 30.300 0.054 0.000 0.875 267 R HN 0.348 nan 8.270 nan 0.000 0.462 268 T N 1.443 116.053 114.554 0.093 0.000 2.639 268 T HA -0.062 4.289 4.350 0.001 0.000 0.261 268 T C -1.023 173.769 174.700 0.154 0.000 1.053 268 T CA 1.164 63.337 62.100 0.121 0.000 1.158 268 T CB -0.848 68.095 68.868 0.125 0.000 0.863 268 T HN 0.229 nan 8.240 nan 0.000 0.413 269 P HA 0.038 nan 4.420 nan 0.000 0.217 269 P C 1.540 178.958 177.300 0.197 0.000 1.150 269 P CA 1.038 64.232 63.100 0.156 0.000 0.832 269 P CB -0.218 31.537 31.700 0.092 0.000 0.787 270 I N 0.053 120.713 120.570 0.151 0.000 2.252 270 I HA -0.140 4.031 4.170 0.001 0.000 0.245 270 I C 2.689 178.902 176.117 0.159 0.000 1.102 270 I CA 1.712 63.109 61.300 0.163 0.000 1.385 270 I CB -1.136 36.939 38.000 0.125 0.000 1.064 270 I HN -0.002 nan 8.210 nan 0.000 0.414 271 G N -0.390 108.490 108.800 0.133 0.000 2.432 271 G HA2 -0.325 3.636 3.960 0.001 0.000 0.219 271 G HA3 -0.325 3.636 3.960 0.001 0.000 0.219 271 G C 1.438 176.425 174.900 0.146 0.000 1.135 271 G CA 1.169 46.331 45.100 0.103 0.000 0.767 271 G HN 0.439 nan 8.290 nan 0.000 0.550 272 H N 1.243 120.389 119.070 0.128 0.000 2.270 272 H HA -0.145 4.412 4.556 0.002 0.000 0.299 272 H C 2.850 178.301 175.328 0.205 0.000 1.077 272 H CA 3.004 59.159 56.048 0.179 0.000 1.294 272 H CB -0.584 29.292 29.762 0.190 0.000 1.371 272 H HN 0.295 nan 8.280 nan 0.000 0.491 273 T N -1.053 113.596 114.554 0.158 0.000 2.803 273 T HA -0.184 4.167 4.350 0.001 0.000 0.269 273 T C 2.056 176.929 174.700 0.289 0.000 1.052 273 T CA 1.413 63.606 62.100 0.155 0.000 1.136 273 T CB -0.622 68.385 68.868 0.232 0.000 0.864 273 T HN 0.279 nan 8.240 nan 0.000 0.467 274 L N 1.131 122.405 121.223 0.084 0.000 2.109 274 L HA 0.435 4.775 4.340 0.001 0.000 0.207 274 L C 2.604 179.299 176.870 -0.292 0.000 1.086 274 L CA 1.612 56.172 54.840 -0.465 0.000 0.760 274 L CB -0.875 40.839 42.059 -0.575 0.000 0.910 274 L HN 0.382 nan 8.230 nan 0.000 0.437 275 A N -2.121 120.661 122.820 -0.062 0.000 2.169 275 A HA 0.019 4.340 4.320 0.001 0.000 0.210 275 A C 0.689 178.296 177.584 0.039 0.000 1.168 275 A CA -0.455 51.578 52.037 -0.005 0.000 0.813 275 A CB -0.862 18.146 19.000 0.012 0.000 0.861 275 A HN 0.487 nan 8.150 nan 0.000 0.481 276 W N 2.612 123.828 121.300 -0.139 0.000 2.391 276 W HA 0.088 4.748 4.660 0.001 0.000 0.339 276 W C -1.323 175.184 176.519 -0.020 0.000 1.252 276 W CA -0.206 57.066 57.345 -0.121 0.000 1.304 276 W CB 0.767 30.103 29.460 -0.208 0.000 1.179 276 W HN 0.146 nan 8.180 nan 0.000 0.567 277 P HA -0.044 nan 4.420 nan 0.000 0.242 277 P C -0.506 176.507 177.300 -0.479 0.000 1.197 277 P CA 1.005 63.375 63.100 -1.216 0.000 0.765 277 P CB 0.251 31.193 31.700 -1.263 0.000 0.936 278 K N 0.155 120.417 120.400 -0.230 0.000 2.148 278 K HA 0.413 4.733 4.320 0.001 0.000 0.239 278 K C 0.628 177.210 176.600 -0.031 0.000 1.018 278 K CA -0.769 55.452 56.287 -0.109 0.000 0.923 278 K CB 1.000 33.453 32.500 -0.078 0.000 1.117 278 K HN -0.153 nan 8.250 nan 0.000 0.477 279 R N 1.022 121.525 120.500 0.005 0.000 2.778 279 R HA 0.508 4.849 4.340 0.001 0.000 0.277 279 R C -0.208 176.115 176.300 0.038 0.000 0.977 279 R CA -0.652 55.480 56.100 0.054 0.000 0.950 279 R CB 1.720 32.066 30.300 0.078 0.000 1.165 279 R HN 0.778 nan 8.270 nan 0.000 0.474 280 M N -1.200 118.433 119.600 0.055 0.000 2.618 280 M HA 0.525 5.006 4.480 0.001 0.000 0.281 280 M C -0.665 175.665 176.300 0.050 0.000 1.267 280 M CA -0.941 54.383 55.300 0.040 0.000 0.845 280 M CB 2.394 35.016 32.600 0.035 0.000 1.732 280 M HN 0.095 nan 8.290 nan 0.000 0.461 281 E N 2.440 122.663 120.200 0.038 0.000 2.338 281 E HA 0.396 4.747 4.350 0.001 0.000 0.272 281 E C -0.643 175.982 176.600 0.042 0.000 1.029 281 E CA 0.391 56.815 56.400 0.039 0.000 0.872 281 E CB 1.594 31.311 29.700 0.028 0.000 1.015 281 E HN 0.762 nan 8.360 nan 0.000 0.417 282 T N -0.741 113.842 114.554 0.047 0.000 2.916 282 T HA 0.356 4.707 4.350 0.001 0.000 0.305 282 T C -2.127 172.599 174.700 0.042 0.000 1.119 282 T CA -1.560 60.567 62.100 0.045 0.000 1.008 282 T CB 1.913 70.816 68.868 0.057 0.000 1.129 282 T HN 0.132 nan 8.240 nan 0.000 0.480 283 P HA 0.164 nan 4.420 nan 0.000 0.239 283 P C 0.718 178.041 177.300 0.038 0.000 1.184 283 P CA -0.027 63.092 63.100 0.033 0.000 0.760 283 P CB -0.665 31.051 31.700 0.027 0.000 0.884 284 A N 0.931 123.779 122.820 0.046 0.000 2.587 284 A HA -0.092 4.229 4.320 0.001 0.000 0.233 284 A C 0.511 178.123 177.584 0.045 0.000 1.049 284 A CA 0.122 52.190 52.037 0.051 0.000 0.754 284 A CB -0.329 18.710 19.000 0.066 0.000 0.977 284 A HN 0.268 nan 8.150 nan 0.000 0.509 285 E N 1.447 121.670 120.200 0.039 0.000 2.366 285 E HA 0.274 4.624 4.350 0.001 0.000 0.266 285 E C -0.504 176.115 176.600 0.032 0.000 1.051 285 E CA -0.230 56.188 56.400 0.030 0.000 0.884 285 E CB 0.526 30.237 29.700 0.019 0.000 1.006 285 E HN 0.577 nan 8.360 nan 0.000 0.417 286 S N 3.969 119.688 115.700 0.032 0.000 2.422 286 S HA 0.133 4.604 4.470 0.001 0.000 0.283 286 S C 0.129 174.736 174.600 0.011 0.000 1.163 286 S CA -0.467 57.757 58.200 0.041 0.000 1.054 286 S CB 0.235 63.470 63.200 0.057 0.000 0.967 286 S HN 0.482 nan 8.310 nan 0.000 0.499 287 L N 4.005 125.211 121.223 -0.030 0.000 2.628 287 L HA -0.032 4.309 4.340 0.001 0.000 0.274 287 L C 0.288 177.064 176.870 -0.157 0.000 1.209 287 L CA 0.379 55.114 54.840 -0.174 0.000 0.930 287 L CB 0.256 42.095 42.059 -0.367 0.000 1.183 287 L HN 0.579 nan 8.230 nan 0.000 0.492 288 D N 5.147 125.470 120.400 -0.129 0.000 2.456 288 D HA 0.044 4.684 4.640 0.001 0.000 0.219 288 D C 0.769 177.045 176.300 -0.040 0.000 1.126 288 D CA -0.286 53.708 54.000 -0.011 0.000 0.890 288 D CB 0.616 41.418 40.800 0.003 0.000 1.025 288 D HN 0.375 nan 8.370 nan 0.000 0.511 289 F N 1.348 121.308 119.950 0.018 0.000 2.365 289 F HA -0.115 4.413 4.527 0.001 0.000 0.300 289 F C 2.486 178.296 175.800 0.016 0.000 1.090 289 F CA 0.722 58.734 58.000 0.019 0.000 1.408 289 F CB -0.214 38.798 39.000 0.020 0.000 1.060 289 F HN 0.304 nan 8.300 nan 0.000 0.534 290 T N -0.402 114.260 114.554 0.180 0.000 2.777 290 T HA -0.117 4.234 4.350 0.001 0.000 0.266 290 T C 1.992 176.729 174.700 0.063 0.000 1.040 290 T CA 0.971 63.135 62.100 0.106 0.000 1.141 290 T CB -0.049 68.867 68.868 0.080 0.000 0.868 290 T HN 0.065 nan 8.240 nan 0.000 0.444 291 K N 0.998 121.421 120.400 0.039 0.000 2.296 291 K HA 0.156 4.476 4.320 0.001 0.000 0.200 291 K C 2.126 178.725 176.600 -0.001 0.000 1.048 291 K CA 0.427 56.721 56.287 0.012 0.000 0.966 291 K CB -0.516 31.982 32.500 -0.003 0.000 0.754 291 K HN 0.272 nan 8.250 nan 0.000 0.466 292 L N 0.980 122.200 121.223 -0.005 0.000 2.068 292 L HA -0.040 4.300 4.340 0.001 0.000 0.204 292 L C 1.274 178.155 176.870 0.018 0.000 1.076 292 L CA 1.478 56.306 54.840 -0.019 0.000 0.753 292 L CB -0.053 41.966 42.059 -0.067 0.000 0.910 292 L HN 0.160 nan 8.230 nan 0.000 0.439 293 R N -1.688 118.847 120.500 0.059 0.000 1.396 293 R HA -0.277 4.064 4.340 0.001 0.000 0.053 293 R C 0.427 176.768 176.300 0.068 0.000 0.951 293 R CA 2.253 58.392 56.100 0.064 0.000 1.960 293 R CB -1.373 28.949 30.300 0.037 0.000 0.309 293 R HN 0.529 nan 8.270 nan 0.000 0.719 294 Q N 0.044 119.870 119.800 0.043 0.000 2.351 294 Q HA 0.711 5.052 4.340 0.001 0.000 0.273 294 Q C -0.824 175.192 176.000 0.027 0.000 1.077 294 Q CA -0.534 55.291 55.803 0.037 0.000 0.843 294 Q CB 2.338 31.082 28.738 0.009 0.000 1.367 294 Q HN 0.115 nan 8.270 nan 0.000 0.449 295 M N 1.492 121.107 119.600 0.025 0.000 2.324 295 M HA 0.362 4.843 4.480 0.001 0.000 0.288 295 M C -1.834 174.342 176.300 -0.206 0.000 1.097 295 M CA -0.543 54.739 55.300 -0.031 0.000 0.928 295 M CB 2.255 34.921 32.600 0.111 0.000 1.648 295 M HN 0.545 nan 8.290 nan 0.000 0.460 296 D N 2.711 122.868 120.400 -0.404 0.000 2.340 296 D HA 0.696 5.336 4.640 0.001 0.000 0.240 296 D C -1.439 174.438 176.300 -0.706 0.000 1.001 296 D CA -0.029 53.742 54.000 -0.381 0.000 0.888 296 D CB 2.394 43.091 40.800 -0.172 0.000 1.310 296 D HN 0.289 nan 8.370 nan 0.000 0.474 297 F N 0.381 120.402 119.950 0.119 0.000 2.591 297 F HA 0.313 4.840 4.527 0.001 0.000 0.309 297 F C 0.148 175.987 175.800 0.065 0.000 1.098 297 F CA -0.854 57.206 58.000 0.100 0.000 0.937 297 F CB 2.320 41.354 39.000 0.056 0.000 1.250 297 F HN 0.239 nan 8.300 nan 0.000 0.447 298 E N 1.058 121.394 120.200 0.226 0.000 2.407 298 E HA 0.789 5.140 4.350 0.001 0.000 0.279 298 E C -1.783 174.889 176.600 0.119 0.000 1.012 298 E CA -1.472 55.012 56.400 0.141 0.000 0.800 298 E CB 1.899 31.654 29.700 0.091 0.000 1.276 298 E HN 0.675 nan 8.360 nan 0.000 0.452 299 A N 1.812 124.689 122.820 0.096 0.000 2.322 299 A HA 0.543 4.863 4.320 0.001 0.000 0.269 299 A C -2.033 175.574 177.584 0.039 0.000 1.094 299 A CA -1.199 50.886 52.037 0.081 0.000 0.807 299 A CB -0.212 18.846 19.000 0.097 0.000 1.047 299 A HN 0.542 nan 8.150 nan 0.000 0.487 300 P HA 0.095 nan 4.420 nan 0.000 0.271 300 P C -1.039 176.183 177.300 -0.130 0.000 1.216 300 P CA -0.149 62.860 63.100 -0.153 0.000 0.776 300 P CB 0.761 32.251 31.700 -0.349 0.000 0.881 301 D N 2.133 122.536 120.400 0.006 0.000 2.468 301 D HA 0.065 4.706 4.640 0.001 0.000 0.218 301 D C 0.541 176.916 176.300 0.125 0.000 1.155 301 D CA -0.458 53.613 54.000 0.119 0.000 0.924 301 D CB -0.082 40.845 40.800 0.211 0.000 1.029 301 D HN 0.213 nan 8.370 nan 0.000 0.515 302 Y N 1.592 121.983 120.300 0.152 0.000 2.483 302 Y HA -0.095 4.456 4.550 0.001 0.000 0.291 302 Y C 2.033 177.984 175.900 0.086 0.000 1.143 302 Y CA 0.870 59.045 58.100 0.125 0.000 1.289 302 Y CB 0.246 38.755 38.460 0.081 0.000 0.983 302 Y HN 0.462 nan 8.280 nan 0.000 0.556 303 E N -0.638 119.669 120.200 0.179 0.000 2.190 303 E HA -0.042 4.309 4.350 0.001 0.000 0.191 303 E C 1.992 178.579 176.600 -0.022 0.000 0.978 303 E CA 0.339 56.784 56.400 0.076 0.000 0.839 303 E CB 0.021 29.753 29.700 0.053 0.000 0.787 303 E HN 0.401 nan 8.360 nan 0.000 0.473 304 R N -0.218 120.231 120.500 -0.085 0.000 2.200 304 R HA 0.077 4.418 4.340 0.001 0.000 0.208 304 R C -0.011 175.849 176.300 -0.733 0.000 1.033 304 R CA 0.543 56.401 56.100 -0.404 0.000 1.000 304 R CB 0.337 30.347 30.300 -0.483 0.000 0.906 304 R HN 0.025 nan 8.270 nan 0.000 0.462 305 F N 0.674 120.642 119.950 0.032 0.000 2.622 305 F HA 0.298 4.825 4.527 0.001 0.000 0.338 305 F C -1.695 174.130 175.800 0.041 0.000 1.334 305 F CA -2.239 55.777 58.000 0.027 0.000 1.179 305 F CB 1.688 40.694 39.000 0.010 0.000 1.471 305 F HN -0.176 nan 8.300 nan 0.000 0.576 306 P HA -0.222 nan 4.420 nan 0.000 0.221 306 P C 1.524 178.896 177.300 0.120 0.000 1.145 306 P CA 1.311 64.480 63.100 0.115 0.000 0.795 306 P CB 0.315 32.037 31.700 0.036 0.000 0.775 307 A N 0.603 123.491 122.820 0.113 0.000 1.948 307 A HA -0.175 4.146 4.320 0.001 0.000 0.220 307 A C 2.386 180.040 177.584 0.117 0.000 1.177 307 A CA 1.400 53.490 52.037 0.088 0.000 0.636 307 A CB -1.593 17.455 19.000 0.081 0.000 0.815 307 A HN 0.172 nan 8.150 nan 0.000 0.449 308 L N -1.095 120.232 121.223 0.173 0.000 2.083 308 L HA -0.166 4.175 4.340 0.001 0.000 0.209 308 L C 2.719 179.746 176.870 0.261 0.000 1.083 308 L CA 1.757 56.733 54.840 0.226 0.000 0.752 308 L CB -0.840 41.360 42.059 0.235 0.000 0.899 308 L HN 0.347 nan 8.230 nan 0.000 0.433 309 T N 0.002 114.698 114.554 0.236 0.000 2.812 309 T HA -0.045 4.306 4.350 0.001 0.000 0.264 309 T C 1.995 176.727 174.700 0.053 0.000 1.042 309 T CA 0.836 63.004 62.100 0.114 0.000 1.140 309 T CB -0.087 68.836 68.868 0.090 0.000 0.870 309 T HN 0.172 nan 8.240 nan 0.000 0.445 310 L N 0.846 122.103 121.223 0.057 0.000 2.046 310 L HA -0.108 4.233 4.340 0.001 0.000 0.208 310 L C 3.025 179.909 176.870 0.022 0.000 1.077 310 L CA 1.278 56.136 54.840 0.030 0.000 0.747 310 L CB -0.682 41.394 42.059 0.029 0.000 0.896 310 L HN 0.237 nan 8.230 nan 0.000 0.432 311 A N -0.459 122.383 122.820 0.037 0.000 1.877 311 A HA -0.269 4.051 4.320 0.001 0.000 0.216 311 A C 2.244 179.821 177.584 -0.013 0.000 1.186 311 A CA 1.929 53.978 52.037 0.021 0.000 0.620 311 A CB -0.504 18.520 19.000 0.041 0.000 0.822 311 A HN 0.321 nan 8.150 nan 0.000 0.443 312 M N 0.412 120.010 119.600 -0.002 0.000 2.080 312 M HA -0.168 4.313 4.480 0.001 0.000 0.260 312 M C 1.794 178.047 176.300 -0.077 0.000 1.068 312 M CA 2.084 57.356 55.300 -0.047 0.000 1.109 312 M CB -0.806 31.771 32.600 -0.038 0.000 1.342 312 M HN 0.567 nan 8.290 nan 0.000 0.405 313 E N -1.121 119.048 120.200 -0.052 0.000 2.051 313 E HA -0.163 4.187 4.350 0.001 0.000 0.192 313 E C 1.971 178.535 176.600 -0.059 0.000 0.991 313 E CA 1.632 58.000 56.400 -0.054 0.000 0.799 313 E CB -0.320 29.361 29.700 -0.032 0.000 0.748 313 E HN 0.481 nan 8.360 nan 0.000 0.449 314 S N 1.133 116.807 115.700 -0.044 0.000 2.365 314 S HA -0.186 4.284 4.470 0.001 0.000 0.225 314 S C 2.114 176.674 174.600 -0.066 0.000 1.039 314 S CA 1.255 59.432 58.200 -0.039 0.000 1.033 314 S CB -0.319 62.872 63.200 -0.015 0.000 0.887 314 S HN 0.229 nan 8.310 nan 0.000 0.447 315 I N 1.092 121.594 120.570 -0.114 0.000 2.315 315 I HA -0.140 4.031 4.170 0.001 0.000 0.248 315 I C 2.427 178.394 176.117 -0.250 0.000 1.117 315 I CA 1.139 62.314 61.300 -0.209 0.000 1.404 315 I CB -0.344 37.439 38.000 -0.361 0.000 1.071 315 I HN 0.171 nan 8.210 nan 0.000 0.419 316 K N 1.149 121.425 120.400 -0.206 0.000 2.057 316 K HA -0.183 4.137 4.320 0.001 0.000 0.207 316 K C 2.365 178.902 176.600 -0.106 0.000 1.049 316 K CA 1.831 58.017 56.287 -0.168 0.000 0.931 316 K CB -0.247 32.179 32.500 -0.123 0.000 0.714 316 K HN 0.155 nan 8.250 nan 0.000 0.440 317 S N -1.145 114.508 115.700 -0.079 0.000 2.345 317 S HA 0.101 4.572 4.470 0.001 0.000 0.220 317 S C 0.914 175.490 174.600 -0.040 0.000 1.031 317 S CA 1.341 59.510 58.200 -0.050 0.000 0.996 317 S CB -0.772 62.403 63.200 -0.041 0.000 0.882 317 S HN 0.734 nan 8.310 nan 0.000 0.445 318 G N -0.625 108.151 108.800 -0.039 0.000 2.545 318 G HA2 0.313 4.274 3.960 0.001 0.000 0.216 318 G HA3 0.313 4.274 3.960 0.001 0.000 0.216 318 G C 0.847 175.748 174.900 0.003 0.000 1.314 318 G CA -0.124 44.973 45.100 -0.005 0.000 0.906 318 G HN 1.728 nan 8.290 nan 0.000 0.563 319 G N -0.888 107.924 108.800 0.021 0.000 2.591 319 G HA2 0.153 4.114 3.960 0.001 0.000 0.298 319 G HA3 0.153 4.114 3.960 0.001 0.000 0.298 319 G C 1.595 176.491 174.900 -0.006 0.000 1.195 319 G CA 2.594 47.695 45.100 0.001 0.000 0.989 319 G HN 2.578 nan 8.290 nan 0.000 0.551 320 A N -0.104 122.692 122.820 -0.040 0.000 2.251 320 A HA 0.320 4.641 4.320 0.001 0.000 0.209 320 A C 2.297 179.858 177.584 -0.038 0.000 1.187 320 A CA 1.468 53.475 52.037 -0.050 0.000 0.823 320 A CB -0.229 18.709 19.000 -0.104 0.000 0.846 320 A HN 0.517 nan 8.150 nan 0.000 0.486 321 R N 0.912 121.395 120.500 -0.029 0.000 2.132 321 R HA -0.159 4.182 4.340 0.001 0.000 0.233 321 R C -0.583 175.722 176.300 0.009 0.000 1.125 321 R CA 2.191 58.281 56.100 -0.016 0.000 0.914 321 R CB -2.107 28.182 30.300 -0.018 0.000 0.845 321 R HN 0.432 nan 8.270 nan 0.000 0.431 322 P HA -0.140 nan 4.420 nan 0.000 0.216 322 P C 1.109 178.434 177.300 0.041 0.000 1.150 322 P CA 1.957 65.079 63.100 0.037 0.000 0.843 322 P CB -0.175 31.565 31.700 0.066 0.000 0.787 323 A N 0.025 122.866 122.820 0.035 0.000 1.883 323 A HA -0.135 4.186 4.320 0.001 0.000 0.217 323 A C 2.534 180.155 177.584 0.063 0.000 1.186 323 A CA 2.107 54.167 52.037 0.039 0.000 0.624 323 A CB -1.658 17.357 19.000 0.025 0.000 0.822 323 A HN 0.082 nan 8.150 nan 0.000 0.444 324 V N 0.082 120.035 119.914 0.066 0.000 2.261 324 V HA -0.334 3.786 4.120 0.001 0.000 0.246 324 V C 2.625 178.772 176.094 0.089 0.000 1.047 324 V CA 2.329 64.697 62.300 0.112 0.000 1.015 324 V CB -0.781 31.106 31.823 0.107 0.000 0.642 324 V HN 0.755 nan 8.190 nan 0.000 0.446 325 M N 0.837 120.473 119.600 0.060 0.000 2.065 325 M HA -0.265 4.216 4.480 0.001 0.000 0.259 325 M C 2.122 178.449 176.300 0.046 0.000 1.069 325 M CA 2.810 58.138 55.300 0.047 0.000 1.110 325 M CB -0.537 32.084 32.600 0.035 0.000 1.328 325 M HN 0.468 nan 8.290 nan 0.000 0.405 326 N N 0.450 119.178 118.700 0.048 0.000 2.069 326 N HA -0.124 4.617 4.740 0.001 0.000 0.191 326 N C 1.684 177.223 175.510 0.049 0.000 1.031 326 N CA 2.391 55.468 53.050 0.046 0.000 0.852 326 N CB -0.359 38.156 38.487 0.046 0.000 1.018 326 N HN 0.504 nan 8.380 nan 0.000 0.423 327 A N 0.397 123.252 122.820 0.058 0.000 1.865 327 A HA 0.009 4.330 4.320 0.001 0.000 0.217 327 A C 2.401 180.014 177.584 0.048 0.000 1.191 327 A CA 2.176 54.249 52.037 0.059 0.000 0.623 327 A CB -1.466 17.581 19.000 0.079 0.000 0.826 327 A HN 0.469 nan 8.150 nan 0.000 0.444 328 A N 0.173 123.024 122.820 0.052 0.000 1.908 328 A HA -0.272 4.049 4.320 0.001 0.000 0.218 328 A C 1.972 179.572 177.584 0.027 0.000 1.181 328 A CA 2.359 54.418 52.037 0.037 0.000 0.627 328 A CB -0.858 18.167 19.000 0.041 0.000 0.818 328 A HN 0.656 nan 8.150 nan 0.000 0.445 329 N N -0.245 118.473 118.700 0.029 0.000 2.120 329 N HA -0.168 4.573 4.740 0.001 0.000 0.188 329 N C 1.676 177.207 175.510 0.035 0.000 1.024 329 N CA 1.716 54.781 53.050 0.025 0.000 0.852 329 N CB -0.216 38.288 38.487 0.029 0.000 1.003 329 N HN 0.473 nan 8.380 nan 0.000 0.424 330 E N 0.284 120.508 120.200 0.039 0.000 2.049 330 E HA -0.193 4.157 4.350 0.001 0.000 0.198 330 E C 1.979 178.603 176.600 0.041 0.000 1.007 330 E CA 1.008 57.433 56.400 0.042 0.000 0.809 330 E CB -0.293 29.430 29.700 0.038 0.000 0.749 330 E HN 0.467 nan 8.360 nan 0.000 0.450 331 I N 0.900 121.489 120.570 0.033 0.000 2.202 331 I HA -0.198 3.973 4.170 0.001 0.000 0.242 331 I C 2.537 178.677 176.117 0.038 0.000 1.091 331 I CA 1.052 62.369 61.300 0.028 0.000 1.368 331 I CB -1.442 36.568 38.000 0.015 0.000 1.058 331 I HN -0.037 nan 8.210 nan 0.000 0.410 332 A N 0.674 123.515 122.820 0.034 0.000 1.908 332 A HA -0.147 4.173 4.320 0.001 0.000 0.218 332 A C 2.552 180.186 177.584 0.084 0.000 1.181 332 A CA 1.860 53.920 52.037 0.037 0.000 0.627 332 A CB -0.927 18.075 19.000 0.003 0.000 0.818 332 A HN 0.256 nan 8.150 nan 0.000 0.445 333 V N -0.304 119.665 119.914 0.091 0.000 2.307 333 V HA -0.204 3.917 4.120 0.001 0.000 0.245 333 V C 3.061 179.263 176.094 0.179 0.000 1.045 333 V CA 1.831 64.228 62.300 0.163 0.000 1.024 333 V CB -1.224 30.680 31.823 0.134 0.000 0.651 333 V HN 0.611 nan 8.190 nan 0.000 0.449 334 A N 0.010 122.894 122.820 0.106 0.000 1.978 334 A HA -0.165 4.156 4.320 0.001 0.000 0.220 334 A C 2.403 180.028 177.584 0.069 0.000 1.170 334 A CA 2.202 54.282 52.037 0.072 0.000 0.636 334 A CB -0.725 18.302 19.000 0.044 0.000 0.810 334 A HN 0.579 nan 8.150 nan 0.000 0.448 335 A N -0.896 121.976 122.820 0.088 0.000 1.858 335 A HA -0.030 4.291 4.320 0.001 0.000 0.216 335 A C 2.041 179.700 177.584 0.124 0.000 1.190 335 A CA 1.658 53.745 52.037 0.084 0.000 0.617 335 A CB -0.790 18.257 19.000 0.079 0.000 0.827 335 A HN 0.770 nan 8.150 nan 0.000 0.443 336 F N 0.797 120.769 119.950 0.036 0.000 2.126 336 F HA -0.153 4.375 4.527 0.002 0.000 0.299 336 F C 1.843 177.685 175.800 0.071 0.000 1.096 336 F CA 1.717 59.755 58.000 0.063 0.000 1.255 336 F CB -0.460 38.597 39.000 0.095 0.000 0.997 336 F HN 0.135 nan 8.300 nan 0.000 0.479 337 L N -0.139 120.995 121.223 -0.148 0.000 2.131 337 L HA -0.179 4.162 4.340 0.001 0.000 0.210 337 L C 1.591 178.350 176.870 -0.186 0.000 1.092 337 L CA 1.605 56.290 54.840 -0.258 0.000 0.759 337 L CB -0.743 41.278 42.059 -0.064 0.000 0.903 337 L HN 0.066 nan 8.230 nan 0.000 0.435 338 D N 0.541 120.888 120.400 -0.089 0.000 2.323 338 D HA -0.043 4.598 4.640 0.001 0.000 0.239 338 D C 0.536 176.798 176.300 -0.063 0.000 1.129 338 D CA 0.093 54.058 54.000 -0.059 0.000 0.865 338 D CB -0.046 40.742 40.800 -0.020 0.000 0.913 338 D HN 0.063 nan 8.370 nan 0.000 0.517 339 K N -0.723 119.607 120.400 -0.116 0.000 3.020 339 K HA -0.267 4.053 4.320 0.001 0.000 0.266 339 K C 0.908 177.505 176.600 -0.006 0.000 1.067 339 K CA 0.684 56.921 56.287 -0.084 0.000 0.780 339 K CB -0.780 31.673 32.500 -0.078 0.000 1.220 339 K HN 0.293 nan 8.250 nan 0.000 0.483 340 K N 0.188 120.600 120.400 0.021 0.000 2.314 340 K HA 0.120 4.440 4.320 0.001 0.000 0.198 340 K C 1.226 177.865 176.600 0.065 0.000 1.045 340 K CA 0.943 57.251 56.287 0.036 0.000 0.988 340 K CB 0.120 32.637 32.500 0.028 0.000 0.783 340 K HN 0.436 nan 8.250 nan 0.000 0.484 341 I N -4.229 116.413 120.570 0.121 0.000 3.264 341 I HA 0.534 4.705 4.170 0.001 0.000 0.315 341 I C -0.100 176.172 176.117 0.258 0.000 1.154 341 I CA -1.498 59.889 61.300 0.144 0.000 0.962 341 I CB 1.529 39.598 38.000 0.114 0.000 1.265 341 I HN -0.200 nan 8.210 nan 0.000 0.463 342 G N 0.108 109.018 108.800 0.184 0.000 2.477 342 G HA2 0.315 4.276 3.960 0.001 0.000 0.304 342 G HA3 0.315 4.276 3.960 0.001 0.000 0.304 342 G C -0.152 174.801 174.900 0.089 0.000 1.175 342 G CA -0.463 44.764 45.100 0.212 0.000 0.907 342 G HN 0.734 nan 8.290 nan 0.000 0.509 343 F N 0.622 120.449 119.950 -0.205 0.000 2.095 343 F HA -0.097 4.430 4.527 0.001 0.000 0.298 343 F C 2.314 177.881 175.800 -0.389 0.000 1.104 343 F CA 1.503 59.069 58.000 -0.723 0.000 1.232 343 F CB -0.079 38.574 39.000 -0.577 0.000 0.987 343 F HN 0.217 nan 8.300 nan 0.000 0.475 344 L N -0.051 120.997 121.223 -0.292 0.000 2.549 344 L HA -0.141 4.200 4.340 0.001 0.000 0.229 344 L C 1.596 178.313 176.870 -0.255 0.000 1.158 344 L CA 0.621 55.273 54.840 -0.312 0.000 0.842 344 L CB -0.755 41.225 42.059 -0.132 0.000 0.952 344 L HN 0.134 nan 8.230 nan 0.000 0.452 345 D N 0.336 120.612 120.400 -0.205 0.000 2.234 345 D HA -0.069 4.572 4.640 0.001 0.000 0.205 345 D C 2.281 178.490 176.300 -0.152 0.000 0.962 345 D CA 0.849 54.772 54.000 -0.129 0.000 0.855 345 D CB 0.189 40.958 40.800 -0.053 0.000 0.951 345 D HN 0.311 nan 8.370 nan 0.000 0.500 346 I N 1.562 121.988 120.570 -0.240 0.000 2.113 346 I HA -0.320 3.851 4.170 0.001 0.000 0.242 346 I C 2.473 178.495 176.117 -0.159 0.000 1.064 346 I CA 1.440 62.620 61.300 -0.201 0.000 1.320 346 I CB -0.260 37.555 38.000 -0.309 0.000 1.028 346 I HN -0.059 nan 8.210 nan 0.000 0.406 347 A N 0.337 123.037 122.820 -0.201 0.000 2.015 347 A HA -0.178 4.143 4.320 0.001 0.000 0.219 347 A C 2.272 179.805 177.584 -0.084 0.000 1.163 347 A CA 1.369 53.333 52.037 -0.122 0.000 0.646 347 A CB -0.362 18.564 19.000 -0.123 0.000 0.806 347 A HN 0.356 nan 8.150 nan 0.000 0.448 348 K N -0.246 120.096 120.400 -0.096 0.000 2.001 348 K HA -0.023 4.298 4.320 0.001 0.000 0.208 348 K C 1.757 178.323 176.600 -0.058 0.000 1.048 348 K CA 1.554 57.799 56.287 -0.069 0.000 0.932 348 K CB -0.363 32.094 32.500 -0.071 0.000 0.715 348 K HN 0.503 nan 8.250 nan 0.000 0.437 349 I N 0.912 121.446 120.570 -0.059 0.000 2.179 349 I HA -0.280 3.891 4.170 0.001 0.000 0.242 349 I C 2.223 178.319 176.117 -0.035 0.000 1.088 349 I CA 1.095 62.366 61.300 -0.048 0.000 1.357 349 I CB -0.364 37.613 38.000 -0.037 0.000 1.051 349 I HN -0.057 nan 8.210 nan 0.000 0.409 350 V N 0.837 120.734 119.914 -0.029 0.000 2.392 350 V HA -0.307 3.813 4.120 0.001 0.000 0.249 350 V C 2.490 178.584 176.094 -0.000 0.000 1.059 350 V CA 2.235 64.531 62.300 -0.008 0.000 1.051 350 V CB -0.733 31.086 31.823 -0.007 0.000 0.658 350 V HN 0.524 nan 8.190 nan 0.000 0.455 351 E N 0.335 120.528 120.200 -0.012 0.000 2.047 351 E HA -0.232 4.118 4.350 0.001 0.000 0.191 351 E C 2.257 178.859 176.600 0.004 0.000 0.987 351 E CA 1.252 57.651 56.400 -0.001 0.000 0.799 351 E CB -0.048 29.647 29.700 -0.008 0.000 0.752 351 E HN 0.587 nan 8.360 nan 0.000 0.449 352 K N -0.077 120.306 120.400 -0.029 0.000 1.991 352 K HA -0.140 4.181 4.320 0.001 0.000 0.212 352 K C 2.316 178.891 176.600 -0.042 0.000 1.049 352 K CA 2.089 58.332 56.287 -0.074 0.000 0.932 352 K CB -0.406 32.004 32.500 -0.151 0.000 0.717 352 K HN 0.126 nan 8.250 nan 0.000 0.441 353 T N 2.201 116.742 114.554 -0.022 0.000 2.653 353 T HA -0.176 4.175 4.350 0.001 0.000 0.268 353 T C 1.846 176.623 174.700 0.127 0.000 1.035 353 T CA 1.349 63.480 62.100 0.051 0.000 1.154 353 T CB -0.331 68.566 68.868 0.048 0.000 0.862 353 T HN 0.133 nan 8.240 nan 0.000 0.441 354 L N 0.808 122.085 121.223 0.091 0.000 2.189 354 L HA -0.156 4.185 4.340 0.001 0.000 0.214 354 L C 2.245 179.175 176.870 0.099 0.000 1.097 354 L CA 1.171 56.062 54.840 0.086 0.000 0.764 354 L CB -0.461 41.627 42.059 0.049 0.000 0.900 354 L HN 0.265 nan 8.230 nan 0.000 0.436 355 D N -1.837 118.647 120.400 0.140 0.000 2.271 355 D HA -0.087 4.554 4.640 0.001 0.000 0.206 355 D C 1.679 178.126 176.300 0.244 0.000 0.967 355 D CA 0.907 55.014 54.000 0.177 0.000 0.867 355 D CB 0.102 41.026 40.800 0.207 0.000 0.960 355 D HN 0.388 nan 8.370 nan 0.000 0.509 356 H N -1.598 117.512 119.070 0.067 0.000 2.592 356 H HA 0.119 4.676 4.556 0.001 0.000 0.265 356 H C -0.555 174.872 175.328 0.166 0.000 0.955 356 H CA 0.128 56.227 56.048 0.086 0.000 1.175 356 H CB 0.249 30.050 29.762 0.065 0.000 1.433 356 H HN 0.035 nan 8.280 nan 0.000 0.537 357 Y N 1.219 121.583 120.300 0.106 0.000 2.329 357 Y HA 0.383 4.934 4.550 0.001 0.000 0.328 357 Y C -0.599 175.323 175.900 0.036 0.000 0.992 357 Y CA -1.595 56.540 58.100 0.057 0.000 1.151 357 Y CB 1.279 39.772 38.460 0.055 0.000 1.150 357 Y HN 0.004 nan 8.280 nan 0.000 0.450 358 T N 5.097 119.473 114.554 -0.296 0.000 3.658 358 T HA 0.374 4.725 4.350 0.001 0.000 0.245 358 T C -2.496 171.990 174.700 -0.356 0.000 1.292 358 T CA -1.233 60.684 62.100 -0.306 0.000 1.598 358 T CB 0.080 68.874 68.868 -0.123 0.000 0.861 358 T HN 0.456 nan 8.240 nan 0.000 0.663 359 P HA 0.425 nan 4.420 nan 0.000 0.273 359 P C 0.123 177.310 177.300 -0.188 0.000 1.258 359 P CA -0.428 62.459 63.100 -0.355 0.000 0.802 359 P CB 0.386 31.838 31.700 -0.412 0.000 1.040 360 A N 0.420 123.176 122.820 -0.106 0.000 2.322 360 A HA 0.433 4.754 4.320 0.001 0.000 0.269 360 A C 0.732 178.279 177.584 -0.062 0.000 1.094 360 A CA -0.114 51.882 52.037 -0.068 0.000 0.807 360 A CB -0.554 18.421 19.000 -0.041 0.000 1.047 360 A HN 0.689 nan 8.150 nan 0.000 0.487 361 T N 0.764 115.290 114.554 -0.047 0.000 2.933 361 T HA 0.356 4.706 4.350 0.001 0.000 0.306 361 T C -2.306 172.371 174.700 -0.038 0.000 1.045 361 T CA -0.753 61.324 62.100 -0.038 0.000 1.143 361 T CB -0.383 68.472 68.868 -0.022 0.000 1.003 361 T HN 0.417 nan 8.240 nan 0.000 0.540 362 P HA 0.275 nan 4.420 nan 0.000 0.269 362 P C 0.162 177.430 177.300 -0.053 0.000 1.209 362 P CA -0.515 62.553 63.100 -0.053 0.000 0.776 362 P CB 0.726 32.382 31.700 -0.073 0.000 0.876 363 S N -1.008 114.661 115.700 -0.053 0.000 2.549 363 S HA 0.171 4.641 4.470 0.001 0.000 0.225 363 S C 0.467 175.031 174.600 -0.060 0.000 1.039 363 S CA -0.055 58.117 58.200 -0.047 0.000 0.942 363 S CB 0.075 63.256 63.200 -0.033 0.000 0.881 363 S HN 0.675 nan 8.310 nan 0.000 0.503 364 S N -0.220 115.433 115.700 -0.080 0.000 2.625 364 S HA 0.554 5.024 4.470 0.001 0.000 0.271 364 S C 0.305 174.798 174.600 -0.178 0.000 1.161 364 S CA -0.800 57.338 58.200 -0.103 0.000 0.820 364 S CB 0.433 63.592 63.200 -0.069 0.000 1.137 364 S HN 0.061 nan 8.310 nan 0.000 0.470 365 L N 0.607 121.679 121.223 -0.251 0.000 2.265 365 L HA -0.056 4.284 4.340 0.001 0.000 0.215 365 L C 2.143 178.643 176.870 -0.617 0.000 1.117 365 L CA 1.262 55.785 54.840 -0.529 0.000 0.782 365 L CB -0.590 41.122 42.059 -0.579 0.000 0.914 365 L HN 0.713 nan 8.230 nan 0.000 0.441 366 E N -0.048 120.021 120.200 -0.218 0.000 2.106 366 E HA -0.176 4.174 4.350 0.001 0.000 0.192 366 E C 1.809 178.405 176.600 -0.007 0.000 0.984 366 E CA 0.940 57.339 56.400 -0.002 0.000 0.806 366 E CB -0.155 29.571 29.700 0.044 0.000 0.750 366 E HN 0.378 nan 8.360 nan 0.000 0.458 367 D N -0.153 120.210 120.400 -0.063 0.000 2.097 367 D HA -0.111 4.530 4.640 0.001 0.000 0.195 367 D C 2.040 178.321 176.300 -0.032 0.000 0.989 367 D CA 0.996 54.979 54.000 -0.029 0.000 0.827 367 D CB -0.197 40.577 40.800 -0.044 0.000 0.966 367 D HN 0.029 nan 8.370 nan 0.000 0.456 368 V N 1.176 121.010 119.914 -0.133 0.000 2.252 368 V HA -0.265 3.856 4.120 0.001 0.000 0.249 368 V C 2.364 178.458 176.094 0.000 0.000 1.056 368 V CA 1.537 63.759 62.300 -0.130 0.000 1.022 368 V CB -0.838 30.816 31.823 -0.281 0.000 0.641 368 V HN 0.171 nan 8.190 nan 0.000 0.445 369 F N 0.290 120.245 119.950 0.009 0.000 2.192 369 F HA -0.234 4.294 4.527 0.001 0.000 0.301 369 F C 2.450 178.264 175.800 0.023 0.000 1.079 369 F CA 0.874 58.880 58.000 0.011 0.000 1.303 369 F CB -0.469 38.532 39.000 0.002 0.000 1.024 369 F HN 0.169 nan 8.300 nan 0.000 0.494 370 A N 1.086 124.031 122.820 0.210 0.000 1.832 370 A HA -0.147 4.174 4.320 0.001 0.000 0.214 370 A C 2.088 179.764 177.584 0.153 0.000 1.200 370 A CA 1.534 53.659 52.037 0.146 0.000 0.610 370 A CB -1.098 17.971 19.000 0.115 0.000 0.842 370 A HN 0.316 nan 8.150 nan 0.000 0.444 371 I N -0.035 120.635 120.570 0.167 0.000 2.145 371 I HA -0.341 3.830 4.170 0.001 0.000 0.244 371 I C 2.330 178.588 176.117 0.235 0.000 1.075 371 I CA 2.159 63.612 61.300 0.255 0.000 1.332 371 I CB -0.651 37.443 38.000 0.156 0.000 1.033 371 I HN 0.483 nan 8.210 nan 0.000 0.410 372 D N 1.143 121.639 120.400 0.161 0.000 2.106 372 D HA -0.279 4.362 4.640 0.001 0.000 0.191 372 D C 1.901 178.256 176.300 0.091 0.000 0.997 372 D CA 2.055 56.133 54.000 0.130 0.000 0.834 372 D CB -0.181 40.703 40.800 0.139 0.000 0.956 372 D HN 0.261 nan 8.370 nan 0.000 0.448 373 N N -0.306 118.444 118.700 0.083 0.000 2.149 373 N HA -0.225 4.516 4.740 0.001 0.000 0.188 373 N C 1.610 177.107 175.510 -0.021 0.000 1.019 373 N CA 1.606 54.675 53.050 0.032 0.000 0.857 373 N CB -0.138 38.370 38.487 0.034 0.000 0.997 373 N HN 0.152 nan 8.380 nan 0.000 0.426 374 E N 0.087 120.262 120.200 -0.041 0.000 2.028 374 E HA 0.032 4.383 4.350 0.001 0.000 0.191 374 E C 1.900 178.292 176.600 -0.347 0.000 0.988 374 E CA 1.444 57.701 56.400 -0.239 0.000 0.799 374 E CB -0.745 28.740 29.700 -0.358 0.000 0.755 374 E HN 0.418 nan 8.360 nan 0.000 0.447 375 A N 0.879 123.578 122.820 -0.202 0.000 1.917 375 A HA -0.273 4.048 4.320 0.001 0.000 0.219 375 A C 2.235 179.791 177.584 -0.048 0.000 1.182 375 A CA 2.041 54.046 52.037 -0.053 0.000 0.633 375 A CB -0.630 18.475 19.000 0.175 0.000 0.819 375 A HN 0.232 nan 8.150 nan 0.000 0.448 376 R N -0.700 119.784 120.500 -0.027 0.000 2.081 376 R HA -0.056 4.285 4.340 0.001 0.000 0.235 376 R C 2.031 178.305 176.300 -0.043 0.000 1.131 376 R CA 1.659 57.748 56.100 -0.018 0.000 0.960 376 R CB -0.444 29.854 30.300 -0.004 0.000 0.856 376 R HN 0.608 nan 8.270 nan 0.000 0.436 377 I N 0.685 121.210 120.570 -0.074 0.000 2.202 377 I HA -0.269 3.902 4.170 0.001 0.000 0.242 377 I C 2.427 178.493 176.117 -0.085 0.000 1.091 377 I CA 1.107 62.362 61.300 -0.076 0.000 1.368 377 I CB -0.354 37.591 38.000 -0.092 0.000 1.058 377 I HN 0.212 nan 8.210 nan 0.000 0.410 378 Q N 0.912 120.634 119.800 -0.131 0.000 2.030 378 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 378 Q C 2.488 178.453 176.000 -0.058 0.000 0.986 378 Q CA 2.020 57.759 55.803 -0.108 0.000 0.843 378 Q CB -0.594 28.051 28.738 -0.156 0.000 0.904 378 Q HN 0.562 nan 8.270 nan 0.000 0.420 379 A N 1.514 124.308 122.820 -0.043 0.000 1.865 379 A HA -0.162 4.159 4.320 0.001 0.000 0.217 379 A C 2.422 179.990 177.584 -0.027 0.000 1.191 379 A CA 2.344 54.366 52.037 -0.025 0.000 0.623 379 A CB -0.954 18.042 19.000 -0.007 0.000 0.826 379 A HN 0.414 nan 8.150 nan 0.000 0.444 380 A N -0.359 122.447 122.820 -0.024 0.000 1.986 380 A HA 0.074 4.395 4.320 0.001 0.000 0.220 380 A C 2.454 180.025 177.584 -0.022 0.000 1.171 380 A CA 2.392 54.418 52.037 -0.018 0.000 0.640 380 A CB -1.000 17.989 19.000 -0.018 0.000 0.811 380 A HN 1.091 nan 8.150 nan 0.000 0.451 381 A N -0.018 122.784 122.820 -0.030 0.000 1.825 381 A HA -0.027 4.294 4.320 0.001 0.000 0.214 381 A C 2.120 179.685 177.584 -0.032 0.000 1.206 381 A CA 1.471 53.491 52.037 -0.028 0.000 0.609 381 A CB -0.870 18.112 19.000 -0.030 0.000 0.851 381 A HN 0.477 nan 8.150 nan 0.000 0.445 382 L N -0.746 120.448 121.223 -0.048 0.000 2.081 382 L HA -0.270 4.070 4.340 0.001 0.000 0.212 382 L C 2.819 179.661 176.870 -0.046 0.000 1.080 382 L CA 1.759 56.559 54.840 -0.066 0.000 0.754 382 L CB -0.634 41.362 42.059 -0.104 0.000 0.893 382 L HN 0.527 nan 8.230 nan 0.000 0.433 383 M N 0.395 119.975 119.600 -0.033 0.000 2.195 383 M HA -0.194 4.287 4.480 0.001 0.000 0.260 383 M C 0.630 176.923 176.300 -0.011 0.000 1.066 383 M CA 1.824 57.114 55.300 -0.018 0.000 1.089 383 M CB -0.300 32.296 32.600 -0.007 0.000 1.377 383 M HN 0.275 nan 8.290 nan 0.000 0.411 384 E N -0.087 120.105 120.200 -0.013 0.000 2.462 384 E HA 0.160 4.511 4.350 0.001 0.000 0.255 384 E C 0.266 176.860 176.600 -0.011 0.000 1.311 384 E CA -0.487 55.908 56.400 -0.008 0.000 1.629 384 E CB 0.438 30.134 29.700 -0.007 0.000 1.510 384 E HN 0.297 nan 8.360 nan 0.000 0.438 385 S N -0.346 115.345 115.700 -0.015 0.000 3.429 385 S HA 0.209 4.680 4.470 0.001 0.000 0.237 385 S C 0.788 175.381 174.600 -0.012 0.000 1.037 385 S CA -0.282 57.909 58.200 -0.016 0.000 0.806 385 S CB 0.438 63.623 63.200 -0.026 0.000 0.882 385 S HN 0.170 nan 8.310 nan 0.000 0.556 386 L N 0.000 121.214 121.223 -0.015 0.000 2.949 386 L HA 0.000 4.341 4.340 0.001 0.000 0.249 386 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 386 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502