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 1hvb_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLPAPDDTGL QAVLHTALSQ GAPGAMVRVD DNGTIHQLSE GVADRATGRA DATA SEQUENCE ITTTDRFRVG SVTKSFSAVV LLQLVDEGKL DLDASVNTYL PGLLPDDRIT DATA SEQUENCE VRQVMSHRSG LYDYTNDMFA QTVPGFESVR NKVFSYQDLI TLSLKHGVTN DATA SEQUENCE APGAAYSYSN TNFVVAGMLI EKLTGHSVAT EYQNRIFTPL NLTDTFYVHP DATA SEQUENCE DTVIPGTHAN GYLTPDEAGG ALVDSTEQTV SWAQSAGAVI SSTQDLDTFF DATA SEQUENCE SALMSGQLMS AAQLAQMQQW TTVNSTQGYG LGLRRRDLSc GISVYGHTGT DATA SEQUENCE VQGYYTYAFA SKDGKRSVTA LANTSNNVNV LNTMARTLES AFcGKP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.321 176.300 0.036 0.000 2.045 2 D CA 0.000 54.018 54.000 0.030 0.000 0.868 2 D CB 0.000 40.816 40.800 0.026 0.000 0.688 3 L N 0.708 121.958 121.223 0.046 0.000 2.395 3 L HA 0.601 4.945 4.340 0.007 0.000 0.269 3 L C -1.721 175.168 176.870 0.031 0.000 1.133 3 L CA -1.680 53.192 54.840 0.054 0.000 0.812 3 L CB 0.768 42.878 42.059 0.086 0.000 1.125 3 L HN 0.074 nan 8.230 nan 0.000 0.452 4 P HA -0.054 nan 4.420 nan 0.000 0.267 4 P C -0.424 176.871 177.300 -0.009 0.000 1.201 4 P CA -0.294 62.810 63.100 0.008 0.000 0.775 4 P CB 0.472 32.176 31.700 0.006 0.000 0.854 5 A N 4.253 127.067 122.820 -0.010 0.000 2.511 5 A HA 0.135 4.460 4.320 0.007 0.000 0.242 5 A C -1.852 175.691 177.584 -0.069 0.000 1.069 5 A CA -0.980 51.045 52.037 -0.020 0.000 0.763 5 A CB -0.516 18.491 19.000 0.012 0.000 1.001 5 A HN 0.089 nan 8.150 nan 0.000 0.498 6 P HA 0.093 nan 4.420 nan 0.000 0.267 6 P C -0.738 176.497 177.300 -0.108 0.000 1.200 6 P CA 0.134 63.085 63.100 -0.249 0.000 0.772 6 P CB 0.469 31.792 31.700 -0.628 0.000 0.855 7 D N 1.566 121.915 120.400 -0.085 0.000 2.473 7 D HA 0.090 4.734 4.640 0.007 0.000 0.226 7 D C 0.179 176.473 176.300 -0.009 0.000 1.089 7 D CA -0.126 53.857 54.000 -0.028 0.000 0.883 7 D CB -0.045 40.735 40.800 -0.033 0.000 1.029 7 D HN 0.078 nan 8.370 nan 0.000 0.517 8 D N 2.327 122.752 120.400 0.041 0.000 2.178 8 D HA -0.109 4.563 4.640 0.053 0.000 0.202 8 D C 1.325 177.635 176.300 0.017 0.000 0.974 8 D CA 0.914 54.947 54.000 0.054 0.000 0.841 8 D CB 0.403 41.258 40.800 0.092 0.000 0.953 8 D HN 0.273 nan 8.370 nan 0.000 0.478 9 T N 0.523 115.080 114.554 0.006 0.000 2.746 9 T HA -0.063 4.291 4.350 0.007 0.000 0.267 9 T C 1.288 175.981 174.700 -0.012 0.000 1.039 9 T CA 0.354 62.449 62.100 -0.008 0.000 1.142 9 T CB 0.488 69.349 68.868 -0.011 0.000 0.866 9 T HN -0.267 nan 8.240 nan 0.000 0.444 10 G N 1.114 109.906 108.800 -0.014 0.000 2.402 10 G HA2 0.056 4.020 3.960 0.007 0.000 0.216 10 G HA3 0.056 4.020 3.960 0.007 0.000 0.216 10 G C 1.327 176.215 174.900 -0.020 0.000 1.162 10 G CA 0.208 45.296 45.100 -0.021 0.000 0.777 10 G HN -0.163 nan 8.290 nan 0.000 0.539 11 L N 0.208 121.419 121.223 -0.020 0.000 2.042 11 L HA -0.141 4.203 4.340 0.007 0.000 0.210 11 L C 2.228 179.099 176.870 0.001 0.000 1.076 11 L CA 0.093 54.924 54.840 -0.016 0.000 0.749 11 L CB -0.165 41.886 42.059 -0.012 0.000 0.893 11 L HN -0.123 nan 8.230 nan 0.000 0.432 12 Q N 0.492 120.295 119.800 0.004 0.000 2.096 12 Q HA -0.159 4.185 4.340 0.007 0.000 0.204 12 Q C 2.801 178.817 176.000 0.026 0.000 0.982 12 Q CA 0.895 56.703 55.803 0.009 0.000 0.850 12 Q CB 0.196 28.927 28.738 -0.012 0.000 0.901 12 Q HN 0.396 nan 8.270 nan 0.000 0.422 13 A N 0.078 122.907 122.820 0.015 0.000 1.933 13 A HA -0.159 4.165 4.320 0.007 0.000 0.218 13 A C 2.047 179.662 177.584 0.052 0.000 1.175 13 A CA 1.080 53.141 52.037 0.040 0.000 0.628 13 A CB -0.996 18.011 19.000 0.013 0.000 0.814 13 A HN 0.228 nan 8.150 nan 0.000 0.444 14 V N -0.049 119.875 119.914 0.016 0.000 2.295 14 V HA -0.224 3.900 4.120 0.007 0.000 0.246 14 V C 2.183 178.288 176.094 0.018 0.000 1.049 14 V CA 0.738 63.037 62.300 -0.002 0.000 1.024 14 V CB -0.506 31.296 31.823 -0.035 0.000 0.648 14 V HN -0.231 nan 8.190 nan 0.000 0.447 15 L N -1.312 119.932 121.223 0.035 0.000 2.046 15 L HA -0.173 4.172 4.340 0.007 0.000 0.208 15 L C 1.701 178.613 176.870 0.070 0.000 1.077 15 L CA 0.746 55.614 54.840 0.046 0.000 0.747 15 L CB -0.363 41.727 42.059 0.051 0.000 0.896 15 L HN -0.201 nan 8.230 nan 0.000 0.432 16 H N -0.752 118.312 119.070 -0.010 0.000 2.387 16 H HA -0.128 4.687 4.556 -0.008 -0.263 0.299 16 H C 2.482 177.803 175.328 -0.011 0.000 1.090 16 H CA 2.074 58.116 56.048 -0.010 0.000 1.332 16 H CB 0.174 29.929 29.762 -0.011 0.000 1.386 16 H HN -0.008 8.381 8.280 0.182 0.000 0.516 17 T N -0.055 114.508 114.554 0.014 0.000 2.746 17 T HA -0.149 4.205 4.350 0.007 0.000 0.267 17 T C 2.211 176.875 174.700 -0.060 0.000 1.039 17 T CA 1.554 63.627 62.100 -0.044 0.000 1.142 17 T CB -0.796 68.067 68.868 -0.008 0.000 0.866 17 T HN 0.344 nan 8.240 nan 0.000 0.444 18 A N 1.215 124.018 122.820 -0.029 0.000 1.908 18 A HA -0.036 4.288 4.320 0.007 0.000 0.218 18 A C 2.181 179.743 177.584 -0.037 0.000 1.181 18 A CA 1.264 53.294 52.037 -0.013 0.000 0.627 18 A CB -0.822 18.188 19.000 0.017 0.000 0.818 18 A HN 0.352 nan 8.150 nan 0.000 0.445 19 L N 0.056 121.238 121.223 -0.069 0.000 2.042 19 L HA -0.134 4.210 4.340 0.007 0.000 0.210 19 L C 2.056 178.850 176.870 -0.126 0.000 1.076 19 L CA 0.663 55.446 54.840 -0.096 0.000 0.749 19 L CB -0.233 41.757 42.059 -0.117 0.000 0.893 19 L HN -0.054 nan 8.230 nan 0.000 0.432 20 S N -0.622 114.972 115.700 -0.176 0.000 2.474 20 S HA -0.051 4.423 4.470 0.007 0.000 0.235 20 S C 1.284 175.832 174.600 -0.087 0.000 0.997 20 S CA 0.617 58.724 58.200 -0.155 0.000 0.949 20 S CB -0.345 62.749 63.200 -0.177 0.000 0.766 20 S HN 0.287 nan 8.310 nan 0.000 0.517 21 Q N 0.092 119.855 119.800 -0.063 0.000 2.319 21 Q HA 0.377 4.721 4.340 0.007 0.000 0.202 21 Q C 1.190 177.176 176.000 -0.023 0.000 0.896 21 Q CA 0.323 56.106 55.803 -0.033 0.000 0.942 21 Q CB 0.681 29.410 28.738 -0.015 0.000 1.083 21 Q HN 0.766 nan 8.270 nan 0.000 0.510 22 G N 0.243 109.021 108.800 -0.037 0.000 2.273 22 G HA2 -0.144 3.820 3.960 0.007 0.000 0.162 22 G HA3 -0.144 3.820 3.960 0.007 0.000 0.162 22 G C 0.087 174.963 174.900 -0.040 0.000 1.006 22 G CA -0.298 44.778 45.100 -0.040 0.000 0.704 22 G HN 0.374 nan 8.290 nan 0.000 0.487 23 A N 0.923 123.729 122.820 -0.023 0.000 2.454 23 A HA 0.678 5.002 4.320 0.007 0.000 0.260 23 A C -0.332 177.224 177.584 -0.045 0.000 1.106 23 A CA -0.259 51.767 52.037 -0.017 0.000 0.780 23 A CB 0.627 19.637 19.000 0.017 0.000 1.044 23 A HN 0.073 nan 8.150 nan 0.000 0.498 24 P HA -0.183 4.163 4.420 -0.123 0.000 0.217 24 P C 0.431 177.707 177.300 -0.040 0.000 1.150 24 P CA 0.327 63.368 63.100 -0.099 0.000 0.832 24 P CB 0.322 31.902 31.700 -0.200 0.000 0.787 25 G N -1.836 106.964 108.800 0.000 0.000 2.696 25 G HA2 0.274 4.238 3.960 0.007 0.000 0.295 25 G HA3 0.274 4.238 3.960 0.007 0.000 0.295 25 G C -1.946 172.968 174.900 0.024 0.000 1.398 25 G CA -0.362 44.749 45.100 0.018 0.000 0.920 25 G HN -0.354 nan 8.290 nan 0.000 0.492 26 A N 0.845 123.680 122.820 0.026 0.000 2.574 26 A HA 0.753 5.077 4.320 0.007 0.000 0.297 26 A C -1.298 176.302 177.584 0.026 0.000 1.062 26 A CA -0.431 51.622 52.037 0.027 0.000 0.686 26 A CB 1.629 20.648 19.000 0.033 0.000 1.285 26 A HN 0.247 nan 8.150 nan 0.000 0.403 27 M N 0.408 120.019 119.600 0.018 0.000 2.773 27 M HA 0.879 5.363 4.480 0.007 0.000 0.270 27 M C -1.353 174.967 176.300 0.032 0.000 1.238 27 M CA -0.933 54.383 55.300 0.027 0.000 0.832 27 M CB 1.556 34.175 32.600 0.032 0.000 1.672 27 M HN 1.459 nan 8.290 nan 0.000 0.480 28 V N 0.247 120.190 119.914 0.048 0.000 3.000 28 V HA 0.796 4.920 4.120 0.007 0.000 0.300 28 V C -1.918 174.220 176.094 0.074 0.000 1.251 28 V CA -0.375 61.961 62.300 0.060 0.000 0.972 28 V CB 2.459 34.303 31.823 0.036 0.000 1.065 28 V HN 1.095 nan 8.190 nan 0.000 0.431 29 R N 6.396 126.952 120.500 0.093 0.000 2.561 29 R HA 0.615 4.959 4.340 0.007 0.000 0.297 29 R C -1.601 174.744 176.300 0.075 0.000 0.969 29 R CA -0.628 55.531 56.100 0.098 0.000 0.879 29 R CB 1.538 31.910 30.300 0.122 0.000 1.178 29 R HN 0.218 nan 8.270 nan 0.000 0.445 30 V N 5.373 125.321 119.914 0.057 0.000 2.448 30 V HA 0.476 4.571 4.120 -0.041 0.000 0.295 30 V C 0.262 176.385 176.094 0.048 0.000 1.025 30 V CA -0.967 61.320 62.300 -0.021 0.000 0.859 30 V CB 0.938 32.648 31.823 -0.189 0.000 0.988 30 V HN 0.338 nan 8.190 nan 0.000 0.431 31 D N 6.670 127.094 120.400 0.039 0.000 2.443 31 D HA 0.042 4.687 4.640 0.007 0.000 0.221 31 D C -0.620 175.702 176.300 0.035 0.000 1.097 31 D CA -0.449 53.590 54.000 0.065 0.000 0.865 31 D CB 0.939 41.787 40.800 0.081 0.000 1.034 31 D HN 0.248 nan 8.370 nan 0.000 0.511 32 D N 3.693 124.122 120.400 0.048 0.000 2.518 32 D HA 0.119 4.763 4.640 0.007 0.000 0.230 32 D C 0.425 176.755 176.300 0.050 0.000 1.138 32 D CA -0.483 53.528 54.000 0.019 0.000 0.964 32 D CB -0.702 40.101 40.800 0.005 0.000 1.011 32 D HN 0.151 nan 8.370 nan 0.000 0.517 33 N N 3.056 121.785 118.700 0.049 0.000 2.716 33 N HA -0.291 4.453 4.740 0.007 0.000 0.250 33 N C 0.792 176.330 175.510 0.047 0.000 1.033 33 N CA 0.757 53.837 53.050 0.049 0.000 0.727 33 N CB -0.846 37.668 38.487 0.045 0.000 0.950 33 N HN 0.728 nan 8.380 nan 0.000 0.541 34 G N -1.871 106.960 108.800 0.052 0.000 2.194 34 G HA2 -0.240 3.724 3.960 0.007 0.000 0.236 34 G HA3 -0.240 3.724 3.960 0.007 0.000 0.236 34 G C 0.058 174.985 174.900 0.046 0.000 0.987 34 G CA 0.458 45.585 45.100 0.045 0.000 0.635 34 G HN 0.479 nan 8.290 nan 0.000 0.520 35 T N 2.252 116.844 114.554 0.063 0.000 2.771 35 T HA 0.240 4.595 4.350 0.007 0.000 0.281 35 T C 0.026 174.792 174.700 0.110 0.000 0.982 35 T CA -0.498 61.640 62.100 0.063 0.000 0.978 35 T CB 0.843 69.755 68.868 0.072 0.000 0.930 35 T HN -0.462 nan 8.240 nan 0.000 0.447 36 I N 3.969 124.573 120.570 0.056 0.000 2.428 36 I HA 0.356 4.530 4.170 0.007 0.000 0.296 36 I C 0.527 176.669 176.117 0.042 0.000 0.985 36 I CA -0.359 60.995 61.300 0.090 0.000 1.260 36 I CB 0.925 38.957 38.000 0.052 0.000 1.389 36 I HN -0.025 nan 8.210 nan 0.000 0.484 37 H N 5.937 125.005 119.070 -0.004 0.000 2.495 37 H HA 0.326 4.879 4.556 -0.006 0.000 0.348 37 H C -0.385 174.946 175.328 0.004 0.000 1.113 37 H CA -0.634 55.409 56.048 -0.009 0.000 1.195 37 H CB 1.067 30.812 29.762 -0.028 0.000 1.521 37 H HN 0.045 nan 8.280 nan 0.000 0.509 38 Q N 3.123 122.981 119.800 0.095 0.000 2.268 38 Q HA 0.445 4.789 4.340 0.007 0.000 0.266 38 Q C -1.239 174.794 176.000 0.054 0.000 1.006 38 Q CA -0.562 55.285 55.803 0.074 0.000 0.824 38 Q CB 1.357 30.131 28.738 0.061 0.000 1.306 38 Q HN 0.097 nan 8.270 nan 0.000 0.424 39 L N 2.204 123.460 121.223 0.054 0.000 2.434 39 L HA 0.723 5.067 4.340 0.007 0.000 0.260 39 L C -2.138 174.757 176.870 0.042 0.000 0.983 39 L CA -0.263 54.602 54.840 0.041 0.000 0.820 39 L CB 3.176 45.258 42.059 0.037 0.000 1.361 39 L HN 0.831 nan 8.230 nan 0.000 0.410 40 S N -0.169 115.554 115.700 0.038 0.000 2.550 40 S HA 0.599 nan 4.470 nan 0.000 0.270 40 S C -1.219 173.404 174.600 0.039 0.000 1.145 40 S CA -0.752 57.471 58.200 0.039 0.000 0.852 40 S CB 2.886 66.111 63.200 0.043 0.000 1.119 40 S HN 0.419 8.749 8.310 0.034 0.000 0.465 41 E N 2.930 123.155 120.200 0.042 0.000 2.331 41 E HA 0.338 4.692 4.350 0.007 0.000 0.275 41 E C 0.261 176.883 176.600 0.036 0.000 0.895 41 E CA 0.158 56.586 56.400 0.047 0.000 0.753 41 E CB 1.050 30.795 29.700 0.075 0.000 1.216 41 E HN 0.456 nan 8.360 nan 0.000 0.434 42 G N 2.454 111.272 108.800 0.030 0.000 2.545 42 G HA2 -0.122 3.843 3.960 0.007 0.000 0.216 42 G HA3 -0.122 3.843 3.960 0.007 0.000 0.216 42 G C -1.366 173.542 174.900 0.013 0.000 1.314 42 G CA -0.898 44.210 45.100 0.013 0.000 0.906 42 G HN -0.131 nan 8.290 nan 0.000 0.563 43 V N -2.918 116.999 119.914 0.005 0.000 2.555 43 V HA 0.875 4.999 4.120 0.007 0.000 0.302 43 V C 1.138 177.263 176.094 0.052 0.000 1.038 43 V CA 0.411 62.719 62.300 0.013 0.000 0.887 43 V CB 0.922 32.734 31.823 -0.018 0.000 0.991 43 V HN 2.555 nan 8.190 nan 0.000 0.434 44 A N 2.360 125.222 122.820 0.070 0.000 1.970 44 A HA 0.110 4.434 4.320 0.007 0.000 0.216 44 A C 0.940 178.629 177.584 0.176 0.000 1.170 44 A CA 1.517 53.621 52.037 0.111 0.000 0.645 44 A CB -0.257 18.787 19.000 0.073 0.000 0.816 44 A HN 0.968 nan 8.150 nan 0.000 0.447 45 D N -0.467 120.012 120.400 0.131 0.000 2.542 45 D HA 0.117 4.968 4.640 0.350 0.000 0.252 45 D C 1.426 177.764 176.300 0.064 0.000 1.222 45 D CA -0.603 53.504 54.000 0.177 0.000 0.895 45 D CB 0.746 41.607 40.800 0.101 0.000 1.207 45 D HN 0.148 nan 8.370 nan 0.000 0.558 46 R N 2.771 123.242 120.500 -0.049 0.000 2.236 46 R HA 0.115 4.459 4.340 0.007 0.000 0.208 46 R C 1.144 177.381 176.300 -0.105 0.000 1.036 46 R CA 0.878 56.860 56.100 -0.198 0.000 1.001 46 R CB 0.050 30.042 30.300 -0.514 0.000 0.896 46 R HN 0.200 nan 8.270 nan 0.000 0.464 47 A N 1.479 124.284 122.820 -0.025 0.000 1.943 47 A HA -0.056 4.268 4.320 0.007 0.000 0.213 47 A C 2.205 179.791 177.584 0.003 0.000 1.181 47 A CA 1.241 53.276 52.037 -0.004 0.000 0.653 47 A CB -0.410 18.612 19.000 0.037 0.000 0.833 47 A HN 0.530 nan 8.150 nan 0.000 0.451 48 T N -4.750 109.813 114.554 0.016 0.000 3.054 48 T HA 0.374 4.728 4.350 0.007 0.000 0.259 48 T C 1.517 176.218 174.700 0.001 0.000 1.092 48 T CA 1.242 63.348 62.100 0.010 0.000 1.121 48 T CB 0.097 68.974 68.868 0.014 0.000 0.912 48 T HN 1.646 nan 8.240 nan 0.000 0.489 49 G N 1.844 110.642 108.800 -0.004 0.000 2.176 49 G HA2 -0.311 3.653 3.960 0.007 0.000 0.253 49 G HA3 -0.311 3.653 3.960 0.007 0.000 0.253 49 G C 0.180 175.080 174.900 0.000 0.000 0.979 49 G CA 0.126 45.221 45.100 -0.009 0.000 0.641 49 G HN 0.885 nan 8.290 nan 0.000 0.530 50 R N 1.707 122.212 120.500 0.007 0.000 2.502 50 R HA 0.001 4.345 4.340 0.007 0.000 0.292 50 R C 0.697 177.006 176.300 0.016 0.000 0.998 50 R CA -0.343 55.762 56.100 0.009 0.000 1.056 50 R CB 0.878 31.181 30.300 0.005 0.000 0.939 50 R HN -0.114 nan 8.270 nan 0.000 0.411 51 A N 5.846 128.675 122.820 0.016 0.000 2.498 51 A HA 0.129 4.453 4.320 0.007 0.000 0.239 51 A C 0.524 178.127 177.584 0.033 0.000 1.068 51 A CA -0.636 51.413 52.037 0.021 0.000 0.766 51 A CB 0.364 19.376 19.000 0.020 0.000 1.003 51 A HN 0.331 nan 8.150 nan 0.000 0.497 52 I N 1.108 121.702 120.570 0.040 0.000 2.720 52 I HA 0.414 4.588 4.170 0.007 0.000 0.287 52 I C 0.608 176.757 176.117 0.053 0.000 1.090 52 I CA 0.515 61.848 61.300 0.055 0.000 1.384 52 I CB 1.228 39.263 38.000 0.058 0.000 1.420 52 I HN 0.732 nan 8.210 nan 0.000 0.575 53 T N 2.920 117.515 114.554 0.067 0.000 2.868 53 T HA 0.124 4.478 4.350 0.007 0.000 0.306 53 T C 0.529 175.283 174.700 0.090 0.000 1.224 53 T CA -0.693 61.447 62.100 0.067 0.000 1.012 53 T CB 0.735 69.637 68.868 0.057 0.000 1.221 53 T HN -0.070 nan 8.240 nan 0.000 0.499 54 T N -0.461 114.146 114.554 0.087 0.000 3.098 54 T HA 0.062 4.416 4.350 0.007 0.000 0.266 54 T C 1.104 175.888 174.700 0.140 0.000 1.145 54 T CA 0.516 62.684 62.100 0.113 0.000 1.092 54 T CB 0.006 68.934 68.868 0.100 0.000 0.908 54 T HN 0.098 nan 8.240 nan 0.000 0.526 55 T N -0.721 113.905 114.554 0.120 0.000 3.107 55 T HA 0.047 nan 4.350 nan 0.000 0.249 55 T C 0.584 175.372 174.700 0.147 0.000 1.096 55 T CA -0.274 61.898 62.100 0.121 0.000 1.012 55 T CB -0.127 68.793 68.868 0.087 0.000 0.977 55 T HN 0.029 8.277 8.240 0.101 0.053 0.527 56 D N 2.360 122.865 120.400 0.174 0.000 2.425 56 D HA 0.152 4.796 4.640 0.007 0.000 0.247 56 D C 0.815 177.296 176.300 0.300 0.000 1.147 56 D CA 0.207 54.331 54.000 0.206 0.000 0.879 56 D CB 0.512 41.432 40.800 0.200 0.000 1.179 56 D HN -0.029 nan 8.370 nan 0.000 0.456 57 R N 1.390 122.031 120.500 0.234 0.000 2.679 57 R HA 0.233 4.577 4.340 0.007 0.000 0.269 57 R C 0.843 177.294 176.300 0.252 0.000 1.076 57 R CA -0.006 56.183 56.100 0.149 0.000 1.160 57 R CB 0.702 31.043 30.300 0.069 0.000 1.054 57 R HN 0.040 nan 8.270 nan 0.000 0.507 58 F N -0.381 119.534 119.950 -0.059 0.000 2.741 58 F HA 0.442 4.974 4.527 0.008 0.000 0.313 58 F C -0.849 174.684 175.800 -0.446 0.000 1.153 58 F CA -1.162 56.682 58.000 -0.260 0.000 0.931 58 F CB 0.684 39.625 39.000 -0.098 0.000 1.335 58 F HN -0.038 nan 8.300 nan 0.000 0.460 59 R N 3.114 123.174 120.500 -0.733 0.000 2.267 59 R HA 0.213 4.557 4.340 0.007 0.000 0.319 59 R C 0.843 177.060 176.300 -0.140 0.000 1.067 59 R CA -0.418 55.373 56.100 -0.515 0.000 0.936 59 R CB 0.642 30.611 30.300 -0.551 0.000 1.006 59 R HN 0.224 nan 8.270 nan 0.000 0.452 60 V N 2.039 121.880 119.914 -0.122 0.000 3.541 60 V HA 0.230 4.531 4.120 0.303 0.000 0.267 60 V C 1.088 177.250 176.094 0.113 0.000 1.213 60 V CA -0.421 61.925 62.300 0.078 0.000 1.149 60 V CB -0.383 31.428 31.823 -0.019 0.000 0.822 60 V HN 0.271 nan 8.190 nan 0.000 0.462 61 G N 2.100 110.933 108.800 0.055 0.000 2.596 61 G HA2 -0.348 3.616 3.960 0.007 0.000 0.295 61 G HA3 -0.348 3.616 3.960 0.007 0.000 0.295 61 G C 0.514 175.462 174.900 0.081 0.000 1.240 61 G CA -0.266 44.894 45.100 0.099 0.000 0.985 61 G HN -0.125 nan 8.290 nan 0.000 0.555 62 S N 0.271 116.052 115.700 0.136 0.000 2.537 62 S HA -0.185 nan 4.470 nan 0.000 0.240 62 S C 2.196 176.728 174.600 -0.113 0.000 0.981 62 S CA 0.870 59.122 58.200 0.087 0.000 0.948 62 S CB -0.329 63.027 63.200 0.260 0.000 0.759 62 S HN 0.490 8.911 8.310 0.186 0.000 0.531 63 V N 2.360 122.290 119.914 0.027 0.000 2.568 63 V HA -0.232 3.877 4.120 -0.020 0.000 0.253 63 V C 2.220 178.359 176.094 0.075 0.000 1.072 63 V CA 1.629 63.972 62.300 0.072 0.000 1.084 63 V CB -1.067 30.924 31.823 0.280 0.000 0.676 63 V HN 0.222 nan 8.190 nan 0.000 0.469 64 T N 0.581 115.150 114.554 0.025 0.000 2.760 64 T HA -0.270 nan 4.350 nan 0.000 0.269 64 T C 1.280 176.007 174.700 0.046 0.000 1.047 64 T CA 1.975 64.090 62.100 0.026 0.000 1.139 64 T CB -0.031 68.831 68.868 -0.010 0.000 0.855 64 T HN -0.039 8.174 8.240 0.003 0.029 0.471 65 K N 0.862 121.159 120.400 -0.172 0.000 2.147 65 K HA 0.066 4.390 4.320 0.007 0.000 0.205 65 K C 1.510 178.046 176.600 -0.107 0.000 1.049 65 K CA 0.329 56.391 56.287 -0.375 0.000 0.936 65 K CB 0.100 32.032 32.500 -0.947 0.000 0.722 65 K HN 0.116 nan 8.250 nan 0.000 0.446 66 S N 0.853 116.541 115.700 -0.019 0.000 2.383 66 S HA 0.086 4.560 4.470 0.007 0.000 0.227 66 S C 1.430 176.116 174.600 0.144 0.000 1.026 66 S CA 0.467 58.762 58.200 0.158 0.000 0.981 66 S CB -0.163 63.246 63.200 0.349 0.000 0.818 66 S HN 0.083 nan 8.310 nan 0.000 0.472 67 F N 1.668 121.599 119.950 -0.031 0.000 2.102 67 F HA -0.107 4.403 4.527 -0.027 0.000 0.298 67 F C 2.848 178.738 175.800 0.149 0.000 1.105 67 F CA -0.475 57.453 58.000 -0.119 0.000 1.239 67 F CB -0.379 38.269 39.000 -0.587 0.000 0.991 67 F HN -0.227 nan 8.300 nan 0.000 0.474 68 S N 1.728 117.683 115.700 0.425 0.000 2.370 68 S HA -0.198 4.276 4.470 0.007 0.000 0.226 68 S C 2.628 177.440 174.600 0.353 0.000 1.033 68 S CA 0.795 59.275 58.200 0.467 0.000 1.011 68 S CB -0.613 62.912 63.200 0.542 0.000 0.852 68 S HN 0.353 nan 8.310 nan 0.000 0.457 69 A N 1.519 124.576 122.820 0.395 0.000 1.933 69 A HA -0.174 4.320 4.320 0.291 0.000 0.218 69 A C 2.331 180.020 177.584 0.174 0.000 1.175 69 A CA 1.266 53.487 52.037 0.307 0.000 0.628 69 A CB -0.635 18.568 19.000 0.339 0.000 0.814 69 A HN 0.327 nan 8.150 nan 0.000 0.444 70 V N 0.316 120.333 119.914 0.171 0.000 2.343 70 V HA -0.222 3.902 4.120 0.007 0.000 0.247 70 V C 1.744 177.892 176.094 0.091 0.000 1.051 70 V CA 1.252 63.618 62.300 0.110 0.000 1.036 70 V CB 0.119 32.023 31.823 0.135 0.000 0.654 70 V HN 0.068 nan 8.190 nan 0.000 0.451 71 V N -0.192 119.796 119.914 0.123 0.000 2.287 71 V HA -0.490 3.653 4.120 0.038 0.000 0.248 71 V C 1.838 177.935 176.094 0.004 0.000 1.053 71 V CA 2.669 65.001 62.300 0.055 0.000 1.027 71 V CB -0.085 31.761 31.823 0.037 0.000 0.646 71 V HN -0.249 8.052 8.190 0.184 0.000 0.447 72 L N -1.710 119.519 121.223 0.010 0.000 2.042 72 L HA -0.336 nan 4.340 nan 0.000 0.210 72 L C 2.594 179.443 176.870 -0.035 0.000 1.076 72 L CA 2.406 57.223 54.840 -0.039 0.000 0.749 72 L CB -0.540 41.496 42.059 -0.038 0.000 0.893 72 L HN -0.196 8.065 8.230 0.053 0.000 0.432 73 L N -1.033 120.188 121.223 -0.003 0.000 2.156 73 L HA -0.185 4.159 4.340 0.007 0.000 0.208 73 L C 2.648 179.504 176.870 -0.023 0.000 1.095 73 L CA 1.391 56.222 54.840 -0.014 0.000 0.770 73 L CB -0.759 41.297 42.059 -0.004 0.000 0.914 73 L HN 0.208 nan 8.230 nan 0.000 0.439 74 Q N -0.111 119.679 119.800 -0.017 0.000 2.167 74 Q HA -0.156 4.188 4.340 0.007 0.000 0.202 74 Q C 2.343 178.321 176.000 -0.037 0.000 0.970 74 Q CA 1.141 56.930 55.803 -0.023 0.000 0.855 74 Q CB -0.080 28.650 28.738 -0.014 0.000 0.911 74 Q HN 0.542 nan 8.270 nan 0.000 0.438 75 L N -0.329 120.861 121.223 -0.054 0.000 2.083 75 L HA -0.113 4.231 4.340 0.007 0.000 0.209 75 L C 2.893 179.721 176.870 -0.071 0.000 1.083 75 L CA 0.442 55.236 54.840 -0.077 0.000 0.752 75 L CB -0.460 41.529 42.059 -0.118 0.000 0.899 75 L HN -0.073 nan 8.230 nan 0.000 0.433 76 V N 0.728 120.604 119.914 -0.062 0.000 2.343 76 V HA -0.225 3.899 4.120 0.007 0.000 0.247 76 V C 2.336 178.410 176.094 -0.035 0.000 1.051 76 V CA 1.369 63.641 62.300 -0.046 0.000 1.036 76 V CB -0.922 30.878 31.823 -0.038 0.000 0.654 76 V HN 0.116 nan 8.190 nan 0.000 0.451 77 D N 0.339 120.720 120.400 -0.033 0.000 2.149 77 D HA -0.060 4.584 4.640 0.007 0.000 0.198 77 D C 1.399 177.683 176.300 -0.025 0.000 0.990 77 D CA 1.124 55.107 54.000 -0.027 0.000 0.839 77 D CB -0.007 40.778 40.800 -0.026 0.000 0.948 77 D HN 0.621 nan 8.370 nan 0.000 0.460 78 E N -0.769 119.412 120.200 -0.030 0.000 2.502 78 E HA 0.171 4.507 4.350 -0.023 0.000 0.194 78 E C 1.221 177.804 176.600 -0.028 0.000 1.062 78 E CA 0.403 56.786 56.400 -0.029 0.000 0.867 78 E CB 0.304 29.984 29.700 -0.034 0.000 0.888 78 E HN 0.288 nan 8.360 nan 0.000 0.510 79 G N 1.689 110.473 108.800 -0.028 0.000 2.157 79 G HA2 -0.336 3.628 3.960 0.007 0.000 0.248 79 G HA3 -0.336 3.628 3.960 0.007 0.000 0.248 79 G C 0.832 175.719 174.900 -0.021 0.000 0.979 79 G CA 0.549 45.638 45.100 -0.018 0.000 0.650 79 G HN 0.250 nan 8.290 nan 0.000 0.529 80 K N -0.705 119.666 120.400 -0.048 0.000 2.379 80 K HA 0.142 4.435 4.320 -0.044 0.000 0.194 80 K C -1.403 175.122 176.600 -0.125 0.000 1.031 80 K CA -0.452 55.791 56.287 -0.073 0.000 1.037 80 K CB 0.489 32.928 32.500 -0.102 0.000 0.824 80 K HN 0.271 nan 8.250 nan 0.000 0.516 81 L N -0.810 120.345 121.223 -0.114 0.000 2.464 81 L HA 0.149 4.313 4.340 -0.293 0.000 0.266 81 L C -1.704 175.156 176.870 -0.016 0.000 0.965 81 L CA 0.041 54.777 54.840 -0.173 0.000 0.833 81 L CB 2.322 44.236 42.059 -0.241 0.000 1.296 81 L HN -0.671 7.458 8.230 -0.073 0.057 0.405 82 D N 5.021 125.484 120.400 0.104 0.000 2.344 82 D HA 0.322 4.966 4.640 0.007 0.000 0.239 82 D C 0.815 177.169 176.300 0.091 0.000 1.064 82 D CA -0.247 53.809 54.000 0.094 0.000 0.829 82 D CB 0.879 41.750 40.800 0.118 0.000 1.129 82 D HN 0.128 nan 8.370 nan 0.000 0.506 83 L N 3.993 125.238 121.223 0.037 0.000 2.265 83 L HA -0.057 4.287 4.340 0.007 0.000 0.215 83 L C 1.355 178.249 176.870 0.039 0.000 1.117 83 L CA 0.515 55.371 54.840 0.027 0.000 0.782 83 L CB 0.097 42.160 42.059 0.007 0.000 0.914 83 L HN 0.090 nan 8.230 nan 0.000 0.441 84 D N 0.446 120.870 120.400 0.038 0.000 2.340 84 D HA 0.154 4.798 4.640 0.007 0.000 0.217 84 D C 1.047 177.361 176.300 0.023 0.000 1.081 84 D CA -0.002 54.014 54.000 0.027 0.000 0.842 84 D CB 0.241 41.050 40.800 0.015 0.000 0.934 84 D HN 0.166 nan 8.370 nan 0.000 0.511 85 A N 1.080 123.929 122.820 0.048 0.000 2.351 85 A HA 0.023 4.348 4.320 0.007 0.000 0.257 85 A C 0.543 178.124 177.584 -0.006 0.000 1.087 85 A CA -0.390 51.645 52.037 -0.004 0.000 0.798 85 A CB 0.550 19.532 19.000 -0.029 0.000 1.033 85 A HN -0.492 nan 8.150 nan 0.000 0.488 86 S N 1.268 116.922 115.700 -0.077 0.000 2.549 86 S HA -0.008 4.466 4.470 0.007 0.000 0.286 86 S C 1.749 176.324 174.600 -0.041 0.000 1.314 86 S CA -0.718 57.446 58.200 -0.060 0.000 1.062 86 S CB 0.362 63.509 63.200 -0.089 0.000 0.865 86 S HN 0.008 nan 8.310 nan 0.000 0.498 87 V N 5.110 125.034 119.914 0.017 0.000 2.282 87 V HA -0.201 3.923 4.120 0.007 0.000 0.249 87 V C 2.211 178.319 176.094 0.023 0.000 1.057 87 V CA 2.236 64.571 62.300 0.060 0.000 1.032 87 V CB -0.876 30.960 31.823 0.022 0.000 0.645 87 V HN 0.811 nan 8.190 nan 0.000 0.447 88 N N -0.541 118.143 118.700 -0.027 0.000 2.520 88 N HA -0.121 4.623 4.740 0.007 0.000 0.185 88 N C 1.858 177.311 175.510 -0.094 0.000 1.068 88 N CA 1.438 54.464 53.050 -0.041 0.000 0.911 88 N CB -0.383 38.082 38.487 -0.037 0.000 0.961 88 N HN 0.518 nan 8.380 nan 0.000 0.446 89 T N -0.790 113.644 114.554 -0.200 0.000 2.821 89 T HA -0.083 4.271 4.350 0.007 0.000 0.267 89 T C 1.274 175.776 174.700 -0.329 0.000 1.046 89 T CA 1.107 63.011 62.100 -0.327 0.000 1.139 89 T CB -0.055 68.495 68.868 -0.531 0.000 0.871 89 T HN 0.183 nan 8.240 nan 0.000 0.454 90 Y N 0.229 120.504 120.300 -0.042 0.000 2.448 90 Y HA 0.453 5.008 4.550 0.007 0.000 0.289 90 Y C 0.970 176.839 175.900 -0.050 0.000 1.114 90 Y CA 0.128 58.197 58.100 -0.050 0.000 1.235 90 Y CB 0.278 38.700 38.460 -0.063 0.000 1.045 90 Y HN 0.114 nan 8.280 nan 0.000 0.554 91 L N 1.711 122.983 121.223 0.082 0.000 2.529 91 L HA 0.382 4.726 4.340 0.007 0.000 0.246 91 L C -2.727 174.147 176.870 0.007 0.000 1.394 91 L CA -1.873 52.987 54.840 0.035 0.000 0.906 91 L CB 1.117 43.191 42.059 0.024 0.000 1.170 91 L HN -0.231 nan 8.230 nan 0.000 0.501 92 P HA 0.079 nan 4.420 nan 0.000 0.265 92 P C 1.023 178.319 177.300 -0.007 0.000 1.193 92 P CA 0.793 63.884 63.100 -0.015 0.000 0.765 92 P CB 0.899 32.588 31.700 -0.018 0.000 0.823 93 G N 1.881 110.675 108.800 -0.009 0.000 2.184 93 G HA2 -0.332 3.632 3.960 0.007 0.000 0.264 93 G HA3 -0.332 3.632 3.960 0.007 0.000 0.264 93 G C 0.704 175.606 174.900 0.002 0.000 0.975 93 G CA 0.374 45.472 45.100 -0.004 0.000 0.642 93 G HN 0.548 nan 8.290 nan 0.000 0.536 94 L N -0.233 120.993 121.223 0.004 0.000 2.005 94 L HA 0.394 4.738 4.340 0.007 0.000 0.207 94 L C 1.468 178.346 176.870 0.013 0.000 1.072 94 L CA 1.833 56.679 54.840 0.010 0.000 0.744 94 L CB -0.099 41.965 42.059 0.008 0.000 0.895 94 L HN 0.387 nan 8.230 nan 0.000 0.433 95 L N -0.027 121.202 121.223 0.010 0.000 2.322 95 L HA 0.356 4.700 4.340 0.007 0.000 0.269 95 L C -1.496 175.381 176.870 0.011 0.000 1.012 95 L CA -1.633 53.216 54.840 0.015 0.000 0.815 95 L CB 1.129 43.196 42.059 0.014 0.000 1.295 95 L HN -0.063 nan 8.230 nan 0.000 0.438 96 P HA -0.006 nan 4.420 nan 0.000 0.245 96 P C -0.502 176.804 177.300 0.009 0.000 1.212 96 P CA 0.640 63.747 63.100 0.012 0.000 0.774 96 P CB 0.362 32.071 31.700 0.016 0.000 0.999 97 D N 0.106 120.512 120.400 0.009 0.000 2.602 97 D HA 0.093 4.737 4.640 0.007 0.000 0.245 97 D C 0.265 176.565 176.300 -0.001 0.000 1.325 97 D CA -0.336 53.667 54.000 0.006 0.000 0.952 97 D CB 1.130 41.938 40.800 0.012 0.000 1.317 97 D HN -0.363 nan 8.370 nan 0.000 0.577 98 D N 2.049 122.444 120.400 -0.008 0.000 2.263 98 D HA -0.082 4.562 4.640 0.007 0.000 0.208 98 D C 1.592 177.882 176.300 -0.016 0.000 0.971 98 D CA 0.704 54.693 54.000 -0.019 0.000 0.867 98 D CB 0.275 41.060 40.800 -0.026 0.000 0.929 98 D HN 0.427 nan 8.370 nan 0.000 0.492 99 R N -0.074 120.422 120.500 -0.006 0.000 2.280 99 R HA 0.116 4.460 4.340 0.007 0.000 0.207 99 R C 0.617 176.918 176.300 0.003 0.000 1.043 99 R CA 0.057 56.156 56.100 -0.003 0.000 1.006 99 R CB 0.135 30.437 30.300 0.004 0.000 0.885 99 R HN 0.194 nan 8.270 nan 0.000 0.467 100 I N 2.405 122.978 120.570 0.004 0.000 2.505 100 I HA -0.055 4.119 4.170 0.007 0.000 0.287 100 I C 0.953 177.073 176.117 0.004 0.000 1.104 100 I CA 0.228 61.533 61.300 0.008 0.000 1.387 100 I CB 0.701 38.707 38.000 0.010 0.000 1.404 100 I HN 0.119 nan 8.210 nan 0.000 0.528 101 T N 2.223 116.782 114.554 0.008 0.000 2.936 101 T HA 0.330 4.684 4.350 0.007 0.000 0.282 101 T C 1.159 175.864 174.700 0.009 0.000 1.003 101 T CA -0.902 61.206 62.100 0.013 0.000 1.005 101 T CB 1.853 70.731 68.868 0.017 0.000 1.097 101 T HN 0.217 nan 8.240 nan 0.000 0.532 102 V N 1.793 121.722 119.914 0.025 0.000 2.343 102 V HA -0.102 4.022 4.120 0.007 0.000 0.247 102 V C 1.569 177.646 176.094 -0.028 0.000 1.051 102 V CA 1.194 63.489 62.300 -0.008 0.000 1.036 102 V CB -0.066 31.768 31.823 0.019 0.000 0.654 102 V HN 0.492 nan 8.190 nan 0.000 0.451 103 R N -0.563 119.938 120.500 0.002 0.000 2.081 103 R HA -0.265 nan 4.340 nan 0.000 0.235 103 R C 2.340 178.657 176.300 0.028 0.000 1.131 103 R CA 2.037 58.146 56.100 0.016 0.000 0.960 103 R CB 0.110 30.424 30.300 0.025 0.000 0.856 103 R HN 0.255 8.533 8.270 0.014 0.000 0.436 104 Q N -0.148 119.665 119.800 0.022 0.000 2.084 104 Q HA -0.143 4.201 4.340 0.007 0.000 0.202 104 Q C 2.161 178.161 176.000 0.001 0.000 0.978 104 Q CA 2.219 58.042 55.803 0.033 0.000 0.844 104 Q CB -0.463 28.294 28.738 0.031 0.000 0.898 104 Q HN 0.308 nan 8.270 nan 0.000 0.426 105 V N -1.822 118.060 119.914 -0.053 0.000 2.343 105 V HA -0.243 3.881 4.120 0.007 0.000 0.247 105 V C 1.930 177.891 176.094 -0.221 0.000 1.051 105 V CA 1.791 64.009 62.300 -0.137 0.000 1.036 105 V CB -0.642 31.069 31.823 -0.187 0.000 0.654 105 V HN 0.309 nan 8.190 nan 0.000 0.451 106 M N 2.132 121.636 119.600 -0.160 0.000 2.476 106 M HA -0.172 4.127 4.480 -0.302 0.000 0.262 106 M C 1.022 177.492 176.300 0.282 0.000 1.079 106 M CA 0.653 55.932 55.300 -0.034 0.000 1.104 106 M CB -0.136 32.484 32.600 0.033 0.000 1.409 106 M HN 0.125 nan 8.290 nan 0.000 0.467 107 S N -2.354 113.456 115.700 0.183 0.000 2.593 107 S HA 0.109 4.583 4.470 0.007 0.000 0.236 107 S C 0.199 174.964 174.600 0.274 0.000 0.991 107 S CA -0.525 57.901 58.200 0.376 0.000 0.963 107 S CB -0.276 63.122 63.200 0.329 0.000 0.865 107 S HN 0.496 nan 8.310 nan 0.000 0.488 108 H N 1.264 120.440 119.070 0.177 0.000 2.770 108 H HA -0.102 4.458 4.556 0.007 0.000 0.309 108 H C 0.127 175.450 175.328 -0.007 0.000 1.206 108 H CA 1.027 57.066 56.048 -0.015 0.000 1.147 108 H CB -1.638 27.953 29.762 -0.284 0.000 1.422 108 H HN 0.615 nan 8.280 nan 0.000 0.420 109 R N -0.059 120.514 120.500 0.121 0.000 2.613 109 R HA 0.124 4.468 4.340 0.007 0.000 0.361 109 R C 1.569 177.908 176.300 0.065 0.000 1.072 109 R CA 0.684 56.850 56.100 0.110 0.000 1.089 109 R CB 0.635 31.019 30.300 0.140 0.000 1.343 109 R HN 0.300 nan 8.270 nan 0.000 0.571 110 S N -0.857 114.869 115.700 0.043 0.000 2.501 110 S HA 0.082 4.556 4.470 0.007 0.000 0.220 110 S C 1.604 176.226 174.600 0.037 0.000 0.997 110 S CA 0.617 58.836 58.200 0.031 0.000 0.919 110 S CB 0.431 63.641 63.200 0.016 0.000 0.778 110 S HN 0.442 nan 8.310 nan 0.000 0.523 111 G N 1.022 109.843 108.800 0.036 0.000 2.179 111 G HA2 -0.238 3.726 3.960 0.007 0.000 0.260 111 G HA3 -0.238 3.726 3.960 0.007 0.000 0.260 111 G C -0.004 174.931 174.900 0.058 0.000 0.977 111 G CA 0.289 45.415 45.100 0.043 0.000 0.641 111 G HN 0.552 nan 8.290 nan 0.000 0.533 112 L N 0.433 121.690 121.223 0.055 0.000 2.455 112 L HA 0.361 4.705 4.340 0.007 0.000 0.272 112 L C 1.074 178.002 176.870 0.097 0.000 1.174 112 L CA -0.988 53.905 54.840 0.089 0.000 0.869 112 L CB 0.373 42.480 42.059 0.080 0.000 1.130 112 L HN 0.249 nan 8.230 nan 0.000 0.474 113 Y N 4.778 125.085 120.300 0.011 0.000 2.497 113 Y HA -0.083 4.471 4.550 0.007 0.000 0.334 113 Y C 0.375 176.237 175.900 -0.064 0.000 1.199 113 Y CA -0.549 57.526 58.100 -0.041 0.000 1.425 113 Y CB 0.466 38.901 38.460 -0.042 0.000 1.291 113 Y HN 0.112 nan 8.280 nan 0.000 0.562 114 D N 7.878 127.903 120.400 -0.624 0.000 2.380 114 D HA 0.005 4.649 4.640 0.007 0.000 0.230 114 D C -0.642 175.295 176.300 -0.604 0.000 1.154 114 D CA -0.784 52.882 54.000 -0.556 0.000 0.859 114 D CB 0.425 40.891 40.800 -0.556 0.000 1.045 114 D HN 0.086 nan 8.370 nan 0.000 0.495 115 Y N 1.791 122.027 120.300 -0.107 0.000 2.403 115 Y HA -0.232 nan 4.550 nan 0.000 0.291 115 Y C 0.696 176.520 175.900 -0.128 0.000 1.143 115 Y CA 0.332 58.425 58.100 -0.012 0.000 1.257 115 Y CB -0.326 38.147 38.460 0.021 0.000 0.984 115 Y HN 0.212 8.401 8.280 -0.152 0.000 0.550 116 T N -0.685 113.465 114.554 -0.674 0.000 2.995 116 T HA -0.186 nan 4.350 nan 0.000 0.269 116 T C 1.706 176.246 174.700 -0.267 0.000 1.091 116 T CA 1.062 62.902 62.100 -0.434 0.000 1.128 116 T CB -1.086 67.642 68.868 -0.232 0.000 0.891 116 T HN 0.118 8.046 8.240 -0.967 -0.268 0.492 117 N N 1.963 120.513 118.700 -0.251 0.000 2.166 117 N HA -0.113 4.631 4.740 0.007 0.000 0.186 117 N C 1.233 176.691 175.510 -0.087 0.000 1.019 117 N CA 1.320 54.283 53.050 -0.145 0.000 0.856 117 N CB -0.919 37.461 38.487 -0.179 0.000 0.993 117 N HN 0.324 nan 8.380 nan 0.000 0.426 118 D N 1.016 121.378 120.400 -0.063 0.000 2.117 118 D HA -0.039 4.605 4.640 0.007 0.000 0.198 118 D C 2.040 178.268 176.300 -0.121 0.000 0.982 118 D CA 0.699 54.696 54.000 -0.006 0.000 0.828 118 D CB -0.309 40.553 40.800 0.103 0.000 0.967 118 D HN 0.249 nan 8.370 nan 0.000 0.464 119 M N -0.509 118.909 119.600 -0.304 0.000 2.117 119 M HA -0.112 4.372 4.480 0.007 0.000 0.262 119 M C 0.606 176.520 176.300 -0.642 0.000 1.065 119 M CA 1.244 56.181 55.300 -0.605 0.000 1.114 119 M CB -0.033 31.831 32.600 -1.227 0.000 1.361 119 M HN -0.058 nan 8.290 nan 0.000 0.408 120 F N -1.042 118.856 119.950 -0.086 0.000 2.772 120 F HA 0.408 4.939 4.527 0.007 0.000 0.302 120 F C 1.654 177.429 175.800 -0.041 0.000 1.136 120 F CA -0.503 57.445 58.000 -0.087 0.000 1.322 120 F CB -1.313 37.592 39.000 -0.157 0.000 0.967 120 F HN -0.030 nan 8.300 nan 0.000 0.513 121 A N -0.364 122.497 122.820 0.068 0.000 1.917 121 A HA -0.175 4.149 4.320 0.007 0.000 0.219 121 A C 1.211 178.839 177.584 0.073 0.000 1.182 121 A CA 1.266 53.339 52.037 0.060 0.000 0.633 121 A CB -0.494 18.529 19.000 0.039 0.000 0.819 121 A HN 0.432 nan 8.150 nan 0.000 0.448 122 Q N -0.478 119.371 119.800 0.082 0.000 2.340 122 Q HA 0.435 4.779 4.340 0.007 0.000 0.259 122 Q C 0.037 176.107 176.000 0.117 0.000 0.964 122 Q CA -0.216 55.636 55.803 0.082 0.000 0.900 122 Q CB 1.272 30.051 28.738 0.068 0.000 1.228 122 Q HN 0.500 nan 8.270 nan 0.000 0.449 123 T N 1.003 115.613 114.554 0.094 0.000 2.622 123 T HA -0.181 4.173 4.350 0.007 0.000 0.266 123 T C 1.334 176.105 174.700 0.119 0.000 1.047 123 T CA 1.244 63.395 62.100 0.085 0.000 1.159 123 T CB 0.293 69.173 68.868 0.021 0.000 0.863 123 T HN 0.219 nan 8.240 nan 0.000 0.422 124 V N 2.064 122.039 119.914 0.103 0.000 2.407 124 V HA -0.060 4.064 4.120 0.007 0.000 0.245 124 V C -0.960 175.245 176.094 0.185 0.000 1.041 124 V CA 1.313 63.703 62.300 0.149 0.000 1.040 124 V CB -1.177 30.706 31.823 0.101 0.000 0.671 124 V HN 0.200 nan 8.190 nan 0.000 0.455 125 P HA -0.124 nan 4.420 nan 0.000 0.216 125 P C 1.720 179.101 177.300 0.136 0.000 1.150 125 P CA 1.858 65.025 63.100 0.111 0.000 0.837 125 P CB -0.284 31.464 31.700 0.080 0.000 0.786 126 G N -0.964 107.951 108.800 0.192 0.000 2.418 126 G HA2 -0.285 3.679 3.960 0.007 0.000 0.217 126 G HA3 -0.285 3.679 3.960 0.007 0.000 0.217 126 G C 1.394 176.521 174.900 0.377 0.000 1.158 126 G CA 0.313 45.567 45.100 0.256 0.000 0.771 126 G HN 0.177 nan 8.290 nan 0.000 0.545 127 F N 1.553 121.630 119.950 0.212 0.000 2.095 127 F HA -0.075 4.456 4.527 0.006 0.000 0.298 127 F C 2.463 178.341 175.800 0.130 0.000 1.104 127 F CA 2.083 60.156 58.000 0.122 0.000 1.232 127 F CB -0.300 38.697 39.000 -0.004 0.000 0.987 127 F HN 0.307 nan 8.300 nan 0.000 0.475 128 E N -0.204 119.971 120.200 -0.041 0.000 2.153 128 E HA -0.205 4.150 4.350 0.007 0.000 0.194 128 E C 2.251 178.786 176.600 -0.108 0.000 0.988 128 E CA 1.299 57.608 56.400 -0.153 0.000 0.811 128 E CB -0.192 29.510 29.700 0.003 0.000 0.746 128 E HN 0.556 nan 8.360 nan 0.000 0.466 129 S N -0.159 115.535 115.700 -0.011 0.000 2.387 129 S HA -0.116 4.358 4.470 0.007 0.000 0.226 129 S C 1.998 176.619 174.600 0.035 0.000 1.026 129 S CA 1.175 59.383 58.200 0.015 0.000 0.972 129 S CB -0.028 63.196 63.200 0.040 0.000 0.814 129 S HN 0.261 nan 8.310 nan 0.000 0.477 130 V N 1.551 121.512 119.914 0.077 0.000 3.605 130 V HA 0.308 4.432 4.120 0.007 0.000 0.284 130 V C 1.834 178.032 176.094 0.173 0.000 1.386 130 V CA -0.547 61.883 62.300 0.216 0.000 1.053 130 V CB -0.581 31.488 31.823 0.411 0.000 0.857 130 V HN -0.242 nan 8.190 nan 0.000 0.436 131 R N 1.554 121.998 120.500 -0.093 0.000 2.127 131 R HA -0.114 4.230 4.340 0.007 0.000 0.238 131 R C 1.490 177.772 176.300 -0.030 0.000 1.134 131 R CA 1.214 57.218 56.100 -0.160 0.000 0.975 131 R CB -0.294 29.541 30.300 -0.776 0.000 0.865 131 R HN 0.504 nan 8.270 nan 0.000 0.447 132 N N 0.429 119.094 118.700 -0.058 0.000 2.234 132 N HA 0.128 4.872 4.740 0.007 0.000 0.227 132 N C -0.028 175.441 175.510 -0.069 0.000 1.151 132 N CA -0.343 52.675 53.050 -0.054 0.000 0.865 132 N CB 0.251 38.694 38.487 -0.072 0.000 1.066 132 N HN 0.212 nan 8.380 nan 0.000 0.515 133 K N 0.757 121.119 120.400 -0.063 0.000 2.110 133 K HA 0.310 4.634 4.320 0.007 0.000 0.263 133 K C -0.869 175.595 176.600 -0.226 0.000 0.975 133 K CA -0.478 55.675 56.287 -0.224 0.000 0.895 133 K CB 1.428 33.678 32.500 -0.418 0.000 1.060 133 K HN -0.575 nan 8.250 nan 0.000 0.448 134 V N 3.376 123.097 119.914 -0.322 0.000 2.384 134 V HA 0.381 4.505 4.120 0.007 0.000 0.287 134 V C -0.120 175.796 176.094 -0.296 0.000 1.020 134 V CA -0.875 61.315 62.300 -0.184 0.000 0.850 134 V CB 0.348 32.093 31.823 -0.131 0.000 0.987 134 V HN 0.005 nan 8.190 nan 0.000 0.436 135 F N 2.131 122.122 119.950 0.069 0.000 2.492 135 F HA 0.614 5.145 4.527 0.007 0.000 0.327 135 F C 0.886 176.671 175.800 -0.025 0.000 1.079 135 F CA -0.484 57.528 58.000 0.021 0.000 0.967 135 F CB 2.064 41.076 39.000 0.020 0.000 1.169 135 F HN 0.543 nan 8.300 nan 0.000 0.472 136 S N 1.466 117.260 115.700 0.156 0.000 2.632 136 S HA 0.209 4.656 4.470 -0.039 0.000 0.267 136 S C 0.935 175.546 174.600 0.019 0.000 1.276 136 S CA -0.201 58.022 58.200 0.038 0.000 0.998 136 S CB 0.314 63.552 63.200 0.063 0.000 0.953 136 S HN 0.125 nan 8.310 nan 0.000 0.547 137 Y N 0.471 120.812 120.300 0.068 0.000 2.165 137 Y HA -0.129 4.425 4.550 0.006 0.000 0.286 137 Y C 2.976 178.879 175.900 0.005 0.000 1.155 137 Y CA 1.893 60.008 58.100 0.024 0.000 1.164 137 Y CB -0.885 37.583 38.460 0.014 0.000 0.978 137 Y HN 0.737 nan 8.280 nan 0.000 0.513 138 Q N 0.688 120.595 119.800 0.178 0.000 2.124 138 Q HA -0.172 4.173 4.340 0.007 0.000 0.202 138 Q C 1.515 177.549 176.000 0.057 0.000 0.977 138 Q CA 1.981 57.843 55.803 0.098 0.000 0.850 138 Q CB -0.365 28.423 28.738 0.084 0.000 0.901 138 Q HN 0.381 nan 8.270 nan 0.000 0.429 139 D N -0.215 120.226 120.400 0.070 0.000 2.133 139 D HA -0.176 4.468 4.640 0.007 0.000 0.195 139 D C 1.847 178.107 176.300 -0.066 0.000 0.997 139 D CA 1.354 55.392 54.000 0.063 0.000 0.840 139 D CB -0.154 40.768 40.800 0.204 0.000 0.947 139 D HN 0.339 nan 8.370 nan 0.000 0.452 140 L N -0.426 120.695 121.223 -0.169 0.000 2.072 140 L HA -0.066 4.278 4.340 0.007 0.000 0.205 140 L C 2.300 178.984 176.870 -0.309 0.000 1.079 140 L CA 0.304 54.849 54.840 -0.492 0.000 0.752 140 L CB -0.081 41.655 42.059 -0.538 0.000 0.906 140 L HN -0.498 nan 8.230 nan 0.000 0.436 141 I N -0.646 119.875 120.570 -0.082 0.000 2.226 141 I HA -0.230 3.944 4.170 0.007 0.000 0.245 141 I C 2.421 178.546 176.117 0.014 0.000 1.100 141 I CA 0.668 61.973 61.300 0.008 0.000 1.374 141 I CB -0.106 37.918 38.000 0.041 0.000 1.057 141 I HN 0.055 nan 8.210 nan 0.000 0.413 142 T N 0.999 115.553 114.554 -0.000 0.000 2.788 142 T HA -0.130 4.224 4.350 0.007 0.000 0.268 142 T C 1.934 176.645 174.700 0.019 0.000 1.044 142 T CA 1.222 63.330 62.100 0.014 0.000 1.139 142 T CB -0.289 68.588 68.868 0.015 0.000 0.867 142 T HN 0.241 nan 8.240 nan 0.000 0.454 143 L N 1.412 122.624 121.223 -0.018 0.000 2.046 143 L HA -0.154 4.191 4.340 0.007 0.000 0.208 143 L C 2.951 179.923 176.870 0.170 0.000 1.077 143 L CA 1.573 56.432 54.840 0.032 0.000 0.747 143 L CB -0.798 41.211 42.059 -0.083 0.000 0.896 143 L HN 0.400 nan 8.230 nan 0.000 0.432 144 S N 0.306 116.124 115.700 0.196 0.000 2.359 144 S HA -0.195 4.279 4.470 0.007 0.000 0.224 144 S C 1.836 176.576 174.600 0.233 0.000 1.035 144 S CA 1.111 59.507 58.200 0.327 0.000 1.018 144 S CB -0.824 62.566 63.200 0.316 0.000 0.876 144 S HN 0.392 nan 8.310 nan 0.000 0.448 145 L N 0.629 121.931 121.223 0.132 0.000 2.622 145 L HA 0.107 4.451 4.340 0.007 0.000 0.233 145 L C 2.075 178.961 176.870 0.026 0.000 1.156 145 L CA 0.388 55.274 54.840 0.077 0.000 0.866 145 L CB -0.370 41.719 42.059 0.050 0.000 0.980 145 L HN 0.196 nan 8.230 nan 0.000 0.448 146 K N -0.644 119.765 120.400 0.015 0.000 2.280 146 K HA 0.002 4.326 4.320 0.007 0.000 0.202 146 K C 0.606 177.029 176.600 -0.295 0.000 1.047 146 K CA 0.868 57.084 56.287 -0.118 0.000 0.942 146 K CB -0.243 32.173 32.500 -0.140 0.000 0.739 146 K HN 0.404 nan 8.250 nan 0.000 0.457 147 H N -0.801 118.138 119.070 -0.218 0.000 2.533 147 H HA 0.307 4.867 4.556 0.007 0.000 0.343 147 H C 0.416 175.651 175.328 -0.155 0.000 1.160 147 H CA -0.668 55.181 56.048 -0.333 0.000 1.218 147 H CB 1.422 30.625 29.762 -0.932 0.000 1.566 147 H HN 0.058 nan 8.280 nan 0.000 0.522 148 G N 0.781 109.583 108.800 0.004 0.000 2.569 148 G HA2 0.283 4.247 3.960 0.007 0.000 0.249 148 G HA3 0.283 4.247 3.960 0.007 0.000 0.249 148 G C 0.479 175.435 174.900 0.095 0.000 1.216 148 G CA -0.410 44.714 45.100 0.039 0.000 0.845 148 G HN 0.502 nan 8.290 nan 0.000 0.568 149 V N -0.553 119.411 119.914 0.085 0.000 3.139 149 V HA 0.362 4.486 4.120 0.007 0.000 0.307 149 V C 1.311 177.465 176.094 0.100 0.000 1.095 149 V CA 0.858 63.217 62.300 0.100 0.000 1.160 149 V CB 0.889 32.754 31.823 0.070 0.000 1.003 149 V HN 0.987 nan 8.190 nan 0.000 0.489 150 T N -1.421 113.193 114.554 0.101 0.000 3.001 150 T HA 0.239 4.593 4.350 0.007 0.000 0.251 150 T C 0.478 175.216 174.700 0.063 0.000 1.040 150 T CA 0.320 62.474 62.100 0.091 0.000 0.985 150 T CB -0.574 68.349 68.868 0.093 0.000 1.011 150 T HN 1.064 nan 8.240 nan 0.000 0.509 151 N N 0.236 118.970 118.700 0.055 0.000 2.708 151 N HA 0.506 5.250 4.740 0.007 0.000 0.257 151 N C -1.137 174.400 175.510 0.045 0.000 1.373 151 N CA -0.853 52.225 53.050 0.048 0.000 0.843 151 N CB 1.591 40.107 38.487 0.048 0.000 1.503 151 N HN 0.163 nan 8.380 nan 0.000 0.504 152 A N 0.441 123.286 122.820 0.042 0.000 2.425 152 A HA 0.413 4.737 4.320 0.007 0.000 0.242 152 A C -2.247 175.361 177.584 0.040 0.000 1.077 152 A CA -0.845 51.215 52.037 0.037 0.000 0.781 152 A CB -0.778 18.242 19.000 0.034 0.000 1.020 152 A HN 0.524 nan 8.150 nan 0.000 0.494 153 P HA 0.199 nan 4.420 nan 0.000 0.261 153 P C 1.013 178.338 177.300 0.042 0.000 1.183 153 P CA 2.074 65.195 63.100 0.035 0.000 0.761 153 P CB 0.457 32.173 31.700 0.026 0.000 0.785 154 G N 3.221 112.052 108.800 0.052 0.000 2.205 154 G HA2 -0.352 3.612 3.960 0.007 0.000 0.261 154 G HA3 -0.352 3.612 3.960 0.007 0.000 0.261 154 G C 1.111 176.056 174.900 0.074 0.000 0.980 154 G CA 0.387 45.525 45.100 0.064 0.000 0.632 154 G HN 0.660 nan 8.290 nan 0.000 0.533 155 A N -0.549 122.312 122.820 0.067 0.000 2.016 155 A HA 0.762 5.086 4.320 0.007 0.000 0.217 155 A C 1.374 179.008 177.584 0.085 0.000 1.162 155 A CA 2.081 54.158 52.037 0.067 0.000 0.662 155 A CB -0.064 18.969 19.000 0.055 0.000 0.812 155 A HN 2.299 nan 8.150 nan 0.000 0.450 156 A N -2.223 120.657 122.820 0.099 0.000 2.604 156 A HA 0.517 4.841 4.320 0.007 0.000 0.295 156 A C -1.172 176.513 177.584 0.170 0.000 1.067 156 A CA -0.562 51.552 52.037 0.128 0.000 0.683 156 A CB 0.203 19.263 19.000 0.099 0.000 1.281 156 A HN 0.602 nan 8.150 nan 0.000 0.407 157 Y N 1.448 121.801 120.300 0.088 0.000 2.402 157 Y HA 0.517 5.071 4.550 0.007 0.000 0.333 157 Y C 0.429 176.375 175.900 0.076 0.000 1.076 157 Y CA 0.940 59.101 58.100 0.101 0.000 1.299 157 Y CB 0.831 39.356 38.460 0.108 0.000 1.197 157 Y HN 0.733 nan 8.280 nan 0.000 0.517 158 S N 7.080 122.483 115.700 -0.496 0.000 2.673 158 S HA 0.173 4.647 4.470 0.007 0.000 0.256 158 S C -1.588 172.696 174.600 -0.527 0.000 1.141 158 S CA -0.638 57.309 58.200 -0.420 0.000 1.109 158 S CB -0.208 62.897 63.200 -0.159 0.000 1.101 158 S HN 0.641 nan 8.310 nan 0.000 0.471 159 Y N 4.672 124.457 120.300 -0.859 0.000 2.712 159 Y HA 0.452 5.005 4.550 0.007 0.000 0.333 159 Y C 0.123 175.764 175.900 -0.430 0.000 1.225 159 Y CA 0.684 58.268 58.100 -0.861 0.000 1.499 159 Y CB 0.560 38.634 38.460 -0.643 0.000 1.288 159 Y HN 0.615 nan 8.280 nan 0.000 0.575 160 S N 5.366 120.615 115.700 -0.752 0.000 2.603 160 S HA 0.307 4.781 4.470 0.007 0.000 0.274 160 S C -0.115 174.259 174.600 -0.376 0.000 1.168 160 S CA -0.991 56.884 58.200 -0.541 0.000 0.963 160 S CB 0.905 63.979 63.200 -0.209 0.000 1.078 160 S HN 0.842 nan 8.310 nan 0.000 0.477 161 N N 4.455 122.883 118.700 -0.453 0.000 2.272 161 N HA -0.103 4.641 4.740 0.007 0.000 0.185 161 N C 1.200 176.788 175.510 0.130 0.000 1.014 161 N CA 0.759 53.748 53.050 -0.102 0.000 0.870 161 N CB -0.139 38.310 38.487 -0.062 0.000 0.975 161 N HN 0.336 nan 8.380 nan 0.000 0.433 162 T N 2.299 116.909 114.554 0.094 0.000 2.737 162 T HA -0.021 4.333 4.350 0.007 0.000 0.269 162 T C 1.074 175.874 174.700 0.166 0.000 1.040 162 T CA 0.145 62.405 62.100 0.267 0.000 1.142 162 T CB 0.017 69.019 68.868 0.223 0.000 0.861 162 T HN 0.253 nan 8.240 nan 0.000 0.456 163 N N 0.793 119.568 118.700 0.126 0.000 2.104 163 N HA -0.048 4.666 4.740 -0.042 0.000 0.190 163 N C 1.331 176.779 175.510 -0.104 0.000 1.024 163 N CA 1.182 54.239 53.050 0.012 0.000 0.853 163 N CB -0.448 38.048 38.487 0.016 0.000 1.008 163 N HN 0.397 nan 8.380 nan 0.000 0.424 164 F N 0.747 120.745 119.950 0.080 0.000 2.789 164 F HA 0.138 4.700 4.527 0.059 0.000 0.300 164 F C 2.229 178.092 175.800 0.105 0.000 1.132 164 F CA -0.484 57.572 58.000 0.094 0.000 1.404 164 F CB -0.011 39.076 39.000 0.145 0.000 1.114 164 F HN -0.300 nan 8.300 nan 0.000 0.584 165 V N 0.203 120.256 119.914 0.232 0.000 2.307 165 V HA -0.206 3.918 4.120 0.007 0.000 0.245 165 V C 2.290 178.385 176.094 0.002 0.000 1.045 165 V CA 2.032 64.457 62.300 0.209 0.000 1.024 165 V CB -0.662 31.322 31.823 0.268 0.000 0.651 165 V HN 0.044 nan 8.190 nan 0.000 0.449 166 V N 1.371 121.264 119.914 -0.034 0.000 2.324 166 V HA -0.228 3.896 4.120 0.007 0.000 0.250 166 V C 2.516 178.474 176.094 -0.226 0.000 1.060 166 V CA 0.969 63.193 62.300 -0.127 0.000 1.042 166 V CB -1.003 30.759 31.823 -0.102 0.000 0.650 166 V HN 0.165 nan 8.190 nan 0.000 0.450 167 A N 0.613 123.272 122.820 -0.269 0.000 1.883 167 A HA -0.088 4.236 4.320 0.007 0.000 0.217 167 A C 2.104 179.537 177.584 -0.252 0.000 1.186 167 A CA 1.333 53.192 52.037 -0.296 0.000 0.624 167 A CB -0.065 18.698 19.000 -0.394 0.000 0.822 167 A HN 0.283 nan 8.150 nan 0.000 0.444 168 G N -1.273 107.372 108.800 -0.259 0.000 2.422 168 G HA2 -0.265 nan 3.960 nan 0.000 0.218 168 G HA3 -0.265 nan 3.960 nan 0.000 0.218 168 G C 1.027 175.449 174.900 -0.798 0.000 1.146 168 G CA 1.080 45.921 45.100 -0.430 0.000 0.769 168 G HN -0.161 8.028 8.290 -0.168 0.000 0.547 169 M N 0.386 119.430 119.600 -0.926 0.000 2.117 169 M HA 0.019 4.503 4.480 0.007 0.000 0.262 169 M C 1.898 177.983 176.300 -0.357 0.000 1.065 169 M CA 0.473 55.361 55.300 -0.686 0.000 1.114 169 M CB -0.289 32.036 32.600 -0.458 0.000 1.361 169 M HN -0.312 nan 8.290 nan 0.000 0.408 170 L N 0.391 121.436 121.223 -0.296 0.000 2.017 170 L HA -0.155 4.189 4.340 0.007 0.000 0.208 170 L C 1.620 178.342 176.870 -0.247 0.000 1.073 170 L CA 0.859 55.557 54.840 -0.237 0.000 0.745 170 L CB 0.016 41.935 42.059 -0.233 0.000 0.894 170 L HN -0.196 nan 8.230 nan 0.000 0.432 171 I N -0.141 120.276 120.570 -0.255 0.000 2.163 171 I HA -0.622 nan 4.170 nan 0.000 0.243 171 I C 2.720 178.711 176.117 -0.211 0.000 1.085 171 I CA 2.460 63.623 61.300 -0.228 0.000 1.347 171 I CB -0.450 37.409 38.000 -0.234 0.000 1.044 171 I HN -0.123 7.925 8.210 -0.271 0.000 0.408 172 E N 0.707 120.781 120.200 -0.209 0.000 2.106 172 E HA -0.207 4.147 4.350 0.007 0.000 0.192 172 E C 1.969 178.492 176.600 -0.130 0.000 0.984 172 E CA 1.590 57.908 56.400 -0.136 0.000 0.806 172 E CB -0.439 29.226 29.700 -0.057 0.000 0.750 172 E HN 0.292 nan 8.360 nan 0.000 0.458 173 K N 0.772 121.090 120.400 -0.138 0.000 2.025 173 K HA -0.134 4.190 4.320 0.007 0.000 0.207 173 K C 1.159 177.683 176.600 -0.127 0.000 1.049 173 K CA 0.880 57.104 56.287 -0.105 0.000 0.933 173 K CB 0.276 32.727 32.500 -0.082 0.000 0.714 173 K HN 0.043 nan 8.250 nan 0.000 0.438 174 L N -1.139 119.983 121.223 -0.167 0.000 2.240 174 L HA -0.120 nan 4.340 nan 0.000 0.211 174 L C 1.827 178.581 176.870 -0.193 0.000 1.106 174 L CA 1.168 55.902 54.840 -0.177 0.000 0.793 174 L CB 0.708 42.624 42.059 -0.239 0.000 0.927 174 L HN -0.124 7.995 8.230 -0.185 0.000 0.446 175 T N -4.771 109.643 114.554 -0.234 0.000 3.037 175 T HA 0.079 nan 4.350 nan 0.000 0.252 175 T C 1.926 176.286 174.700 -0.566 0.000 1.073 175 T CA 0.326 62.216 62.100 -0.349 0.000 1.091 175 T CB 0.076 68.773 68.868 -0.286 0.000 0.935 175 T HN -0.113 7.996 8.240 -0.218 0.000 0.488 176 G N 0.502 109.084 108.800 -0.363 0.000 2.155 176 G HA2 -0.238 3.726 3.960 0.007 0.000 0.257 176 G HA3 -0.238 3.726 3.960 0.007 0.000 0.257 176 G C -0.213 174.539 174.900 -0.246 0.000 0.983 176 G CA 0.462 45.385 45.100 -0.295 0.000 0.676 176 G HN 0.720 nan 8.290 nan 0.000 0.528 177 H N -0.576 118.457 119.070 -0.061 0.000 2.834 177 H HA 0.135 4.696 4.556 0.008 0.000 0.369 177 H C 0.149 175.432 175.328 -0.074 0.000 1.174 177 H CA -1.277 54.733 56.048 -0.064 0.000 1.165 177 H CB 1.620 31.331 29.762 -0.085 0.000 1.820 177 H HN -0.362 nan 8.280 nan 0.000 0.558 178 S N 1.059 116.811 115.700 0.086 0.000 2.593 178 S HA 0.020 4.494 4.470 0.007 0.000 0.269 178 S C 1.620 176.144 174.600 -0.126 0.000 1.334 178 S CA -0.867 57.341 58.200 0.014 0.000 1.015 178 S CB 0.708 63.934 63.200 0.042 0.000 0.912 178 S HN 0.114 nan 8.310 nan 0.000 0.541 179 V N -0.147 119.635 119.914 -0.220 0.000 2.490 179 V HA -0.032 4.092 4.120 0.007 0.000 0.250 179 V C 2.541 178.151 176.094 -0.806 0.000 1.061 179 V CA 1.823 63.739 62.300 -0.640 0.000 1.064 179 V CB -1.960 29.429 31.823 -0.723 0.000 0.670 179 V HN 1.045 nan 8.190 nan 0.000 0.461 180 A N 1.157 123.743 122.820 -0.389 0.000 1.892 180 A HA -0.220 4.036 4.320 -0.106 0.000 0.218 180 A C 1.619 179.109 177.584 -0.156 0.000 1.188 180 A CA 1.429 53.394 52.037 -0.121 0.000 0.631 180 A CB -0.599 18.527 19.000 0.210 0.000 0.822 180 A HN 0.176 nan 8.150 nan 0.000 0.447 181 T N 0.657 115.127 114.554 -0.140 0.000 2.746 181 T HA -0.032 4.249 4.350 -0.114 0.000 0.267 181 T C 1.750 176.328 174.700 -0.202 0.000 1.039 181 T CA 0.357 62.369 62.100 -0.146 0.000 1.142 181 T CB -0.178 68.605 68.868 -0.142 0.000 0.866 181 T HN 0.179 nan 8.240 nan 0.000 0.444 182 E N 0.130 120.178 120.200 -0.252 0.000 2.072 182 E HA -0.064 4.290 4.350 0.007 0.000 0.191 182 E C 2.098 178.535 176.600 -0.270 0.000 0.985 182 E CA 0.941 57.200 56.400 -0.236 0.000 0.801 182 E CB -0.051 29.489 29.700 -0.266 0.000 0.750 182 E HN 0.468 nan 8.360 nan 0.000 0.452 183 Y N 1.118 121.166 120.300 -0.420 0.000 2.128 183 Y HA -0.136 4.418 4.550 0.006 0.000 0.284 183 Y C 2.679 177.977 175.900 -1.004 0.000 1.154 183 Y CA -0.508 57.136 58.100 -0.760 0.000 1.149 183 Y CB -0.536 37.261 38.460 -1.104 0.000 0.976 183 Y HN -0.106 nan 8.280 nan 0.000 0.505 184 Q N 0.877 120.327 119.800 -0.584 0.000 2.050 184 Q HA -0.171 4.173 4.340 0.007 0.000 0.202 184 Q C 1.879 177.786 176.000 -0.155 0.000 0.980 184 Q CA 1.708 57.319 55.803 -0.319 0.000 0.840 184 Q CB -0.439 28.249 28.738 -0.082 0.000 0.898 184 Q HN 0.515 nan 8.270 nan 0.000 0.424 185 N N -1.201 117.415 118.700 -0.140 0.000 2.300 185 N HA -0.020 4.725 4.740 0.007 0.000 0.179 185 N C 1.468 176.948 175.510 -0.051 0.000 1.016 185 N CA 0.654 53.657 53.050 -0.078 0.000 0.876 185 N CB 0.087 38.522 38.487 -0.087 0.000 0.979 185 N HN 0.119 nan 8.380 nan 0.000 0.432 186 R N -0.582 119.879 120.500 -0.064 0.000 2.265 186 R HA 0.294 4.629 4.340 -0.008 0.000 0.194 186 R C 1.244 177.561 176.300 0.028 0.000 0.931 186 R CA 0.408 56.498 56.100 -0.015 0.000 1.032 186 R CB 0.336 30.630 30.300 -0.010 0.000 0.980 186 R HN 0.207 nan 8.270 nan 0.000 0.497 187 I N -1.908 118.676 120.570 0.024 0.000 3.685 187 I HA -0.030 4.144 4.170 0.007 0.000 0.258 187 I C -0.145 176.123 176.117 0.252 0.000 1.135 187 I CA -0.346 61.049 61.300 0.158 0.000 1.436 187 I CB 0.926 39.077 38.000 0.252 0.000 1.670 187 I HN -0.295 nan 8.210 nan 0.000 0.424 188 F N 0.780 120.761 119.950 0.052 0.000 2.113 188 F HA -0.147 nan 4.527 nan 0.000 0.297 188 F C 2.754 178.539 175.800 -0.025 0.000 1.103 188 F CA 1.240 59.229 58.000 -0.019 0.000 1.248 188 F CB -1.534 37.408 39.000 -0.096 0.000 0.999 188 F HN 0.031 8.308 8.300 -0.038 0.000 0.475 189 T N 1.267 115.921 114.554 0.167 0.000 2.701 189 T HA -0.065 4.289 4.350 0.007 0.000 0.263 189 T C -0.351 174.390 174.700 0.067 0.000 1.040 189 T CA 2.157 64.307 62.100 0.084 0.000 1.147 189 T CB -1.709 67.187 68.868 0.047 0.000 0.865 189 T HN 0.091 nan 8.240 nan 0.000 0.426 190 P HA 0.047 nan 4.420 nan 0.000 0.218 190 P C 1.115 178.450 177.300 0.058 0.000 1.148 190 P CA 0.936 64.066 63.100 0.050 0.000 0.822 190 P CB -0.200 31.526 31.700 0.043 0.000 0.784 191 L N -2.054 119.221 121.223 0.087 0.000 2.592 191 L HA 0.172 4.516 4.340 0.007 0.000 0.227 191 L C 0.407 177.314 176.870 0.062 0.000 1.127 191 L CA -0.029 54.861 54.840 0.083 0.000 0.884 191 L CB -1.026 41.109 42.059 0.126 0.000 1.065 191 L HN 0.022 nan 8.230 nan 0.000 0.457 192 N N 1.324 120.055 118.700 0.052 0.000 2.725 192 N HA -0.213 4.531 4.740 0.007 0.000 0.251 192 N C -0.400 175.106 175.510 -0.007 0.000 1.031 192 N CA 0.406 53.469 53.050 0.022 0.000 0.720 192 N CB -1.229 37.270 38.487 0.019 0.000 0.930 192 N HN 0.290 nan 8.380 nan 0.000 0.543 193 L N 1.238 122.445 121.223 -0.026 0.000 2.399 193 L HA 0.156 4.500 4.340 0.007 0.000 0.257 193 L C 1.879 178.591 176.870 -0.262 0.000 1.236 193 L CA 0.284 55.051 54.840 -0.122 0.000 1.144 193 L CB -0.291 41.675 42.059 -0.156 0.000 1.379 193 L HN 0.397 nan 8.230 nan 0.000 0.414 194 T N -4.008 110.441 114.554 -0.176 0.000 3.051 194 T HA -0.096 4.258 4.350 0.007 0.000 0.269 194 T C 0.903 175.453 174.700 -0.250 0.000 1.127 194 T CA 0.674 62.665 62.100 -0.181 0.000 1.107 194 T CB -0.022 68.812 68.868 -0.058 0.000 0.898 194 T HN 0.359 nan 8.240 nan 0.000 0.517 195 D N 1.293 121.536 120.400 -0.261 0.000 2.363 195 D HA 0.189 4.833 4.640 0.007 0.000 0.214 195 D C 0.202 176.259 176.300 -0.405 0.000 1.093 195 D CA 0.193 54.098 54.000 -0.159 0.000 0.837 195 D CB 0.341 41.105 40.800 -0.060 0.000 0.948 195 D HN 0.599 nan 8.370 nan 0.000 0.507 196 T N 0.431 114.442 114.554 -0.904 0.000 2.797 196 T HA 0.460 4.814 4.350 0.007 0.000 0.279 196 T C -0.709 173.077 174.700 -1.525 0.000 0.991 196 T CA -0.385 61.069 62.100 -1.076 0.000 0.979 196 T CB 0.993 69.165 68.868 -1.160 0.000 0.943 196 T HN -0.342 nan 8.240 nan 0.000 0.444 197 F N 2.241 121.802 119.950 -0.648 0.000 2.645 197 F HA 0.337 4.866 4.527 0.004 0.000 0.310 197 F C -1.227 174.555 175.800 -0.030 0.000 1.102 197 F CA -1.036 56.813 58.000 -0.252 0.000 0.952 197 F CB 1.568 40.472 39.000 -0.160 0.000 1.326 197 F HN 0.357 nan 8.300 nan 0.000 0.456 198 Y N 1.990 122.464 120.300 0.290 0.000 2.373 198 Y HA 0.140 4.766 4.550 0.126 0.000 0.327 198 Y C -0.110 175.909 175.900 0.199 0.000 1.036 198 Y CA -0.892 57.345 58.100 0.228 0.000 1.265 198 Y CB 0.891 39.563 38.460 0.354 0.000 1.108 198 Y HN 0.110 nan 8.280 nan 0.000 0.471 199 V N 4.090 123.963 119.914 -0.069 0.000 3.380 199 V HA 0.172 4.297 4.120 0.007 0.000 0.307 199 V C 0.340 176.365 176.094 -0.115 0.000 1.434 199 V CA -0.487 61.794 62.300 -0.032 0.000 1.075 199 V CB -1.108 30.669 31.823 -0.076 0.000 0.954 199 V HN 0.595 nan 8.190 nan 0.000 0.444 200 H N 5.111 123.958 119.070 -0.372 0.000 3.115 200 H HA 0.117 4.677 4.556 0.007 0.000 0.324 200 H C -1.493 173.772 175.328 -0.106 0.000 1.007 200 H CA -0.573 55.301 56.048 -0.290 0.000 1.385 200 H CB 0.640 30.147 29.762 -0.426 0.000 1.351 200 H HN 0.172 nan 8.280 nan 0.000 0.592 201 P HA 0.006 nan 4.420 nan 0.000 0.254 201 P C -1.077 176.047 177.300 -0.293 0.000 1.494 201 P CA -0.683 61.982 63.100 -0.726 0.000 0.961 201 P CB 0.464 31.736 31.700 -0.713 0.000 1.493 202 D N 2.057 122.330 120.400 -0.211 0.000 2.443 202 D HA -0.090 nan 4.640 nan 0.000 0.239 202 D C 2.179 178.404 176.300 -0.125 0.000 1.136 202 D CA 0.822 54.736 54.000 -0.143 0.000 0.879 202 D CB 1.350 42.076 40.800 -0.123 0.000 1.195 202 D HN -0.317 7.851 8.370 -0.212 0.075 0.443 203 T N -0.004 114.493 114.554 -0.095 0.000 3.044 203 T HA 0.153 4.507 4.350 0.007 0.000 0.250 203 T C 0.853 175.499 174.700 -0.089 0.000 1.081 203 T CA -0.092 61.968 62.100 -0.066 0.000 1.040 203 T CB -0.167 68.681 68.868 -0.034 0.000 0.962 203 T HN 0.021 nan 8.240 nan 0.000 0.506 204 V N 2.450 122.293 119.914 -0.117 0.000 2.649 204 V HA 0.358 4.482 4.120 0.007 0.000 0.292 204 V C 0.328 176.275 176.094 -0.245 0.000 1.055 204 V CA -0.877 61.332 62.300 -0.152 0.000 1.023 204 V CB 1.087 32.837 31.823 -0.121 0.000 0.992 204 V HN 0.440 nan 8.190 nan 0.000 0.480 205 I N 6.746 127.091 120.570 -0.374 0.000 2.312 205 I HA 0.295 4.224 4.170 -0.401 0.000 0.291 205 I C -2.172 173.709 176.117 -0.394 0.000 1.031 205 I CA -1.814 59.194 61.300 -0.486 0.000 1.293 205 I CB 1.379 38.928 38.000 -0.753 0.000 1.403 205 I HN 0.442 nan 8.210 nan 0.000 0.484 206 P HA 0.017 nan 4.420 nan 0.000 0.268 206 P C 0.409 177.587 177.300 -0.204 0.000 1.205 206 P CA -0.066 62.790 63.100 -0.407 0.000 0.771 206 P CB 0.570 31.758 31.700 -0.854 0.000 0.858 207 G N 2.602 111.368 108.800 -0.056 0.000 2.752 207 G HA2 -0.141 3.823 3.960 0.007 0.000 0.234 207 G HA3 -0.141 3.823 3.960 0.007 0.000 0.234 207 G C -0.524 174.464 174.900 0.147 0.000 1.367 207 G CA -0.995 44.126 45.100 0.036 0.000 0.879 207 G HN -0.203 nan 8.290 nan 0.000 0.563 208 T N 2.525 117.133 114.554 0.090 0.000 2.853 208 T HA 0.003 4.357 4.350 0.007 0.000 0.298 208 T C 0.190 174.959 174.700 0.115 0.000 0.978 208 T CA 0.254 62.378 62.100 0.039 0.000 1.152 208 T CB 0.072 68.954 68.868 0.024 0.000 0.914 208 T HN 0.091 nan 8.240 nan 0.000 0.539 209 H N 2.484 121.591 119.070 0.062 0.000 2.980 209 H HA 0.293 4.921 4.556 0.121 0.000 0.367 209 H C -1.256 174.156 175.328 0.140 0.000 1.206 209 H CA -0.897 55.212 56.048 0.101 0.000 1.126 209 H CB 1.670 31.473 29.762 0.069 0.000 1.838 209 H HN 0.064 nan 8.280 nan 0.000 0.552 210 A N 1.365 124.389 122.820 0.339 0.000 2.401 210 A HA -0.166 4.266 4.320 0.187 0.000 0.259 210 A C 0.541 178.355 177.584 0.384 0.000 1.103 210 A CA -0.303 51.915 52.037 0.302 0.000 0.789 210 A CB 0.068 19.266 19.000 0.330 0.000 1.035 210 A HN 0.461 8.851 8.150 0.400 0.000 0.491 211 N N 2.475 121.287 118.700 0.187 0.000 2.503 211 N HA 0.063 4.807 4.740 0.007 0.000 0.267 211 N C 0.748 176.004 175.510 -0.424 0.000 1.214 211 N CA 0.023 53.058 53.050 -0.025 0.000 0.959 211 N CB 0.654 39.043 38.487 -0.164 0.000 1.142 211 N HN 0.119 nan 8.380 nan 0.000 0.455 212 G N 0.622 108.967 108.800 -0.758 0.000 2.371 212 G HA2 0.285 4.249 3.960 0.007 0.000 0.326 212 G HA3 0.285 4.249 3.960 0.007 0.000 0.326 212 G C -0.910 173.330 174.900 -1.100 0.000 1.127 212 G CA -0.388 43.988 45.100 -1.207 0.000 0.885 212 G HN 0.020 nan 8.290 nan 0.000 0.477 213 Y N 1.676 121.723 120.300 -0.420 0.000 2.332 213 Y HA 0.055 4.458 4.550 -0.246 0.000 0.326 213 Y C 0.329 176.043 175.900 -0.310 0.000 0.978 213 Y CA -0.751 57.178 58.100 -0.284 0.000 1.205 213 Y CB 0.737 39.078 38.460 -0.198 0.000 1.131 213 Y HN 0.137 nan 8.280 nan 0.000 0.462 214 L N 5.065 126.159 121.223 -0.215 0.000 2.319 214 L HA 0.290 4.634 4.340 0.007 0.000 0.280 214 L C 0.087 176.879 176.870 -0.131 0.000 1.099 214 L CA -0.179 54.508 54.840 -0.255 0.000 0.828 214 L CB 0.126 41.950 42.059 -0.392 0.000 1.150 214 L HN 0.115 nan 8.230 nan 0.000 0.442 215 T N 8.483 122.963 114.554 -0.123 0.000 2.814 215 T HA 0.270 4.590 4.350 -0.050 0.000 0.297 215 T C -1.772 172.899 174.700 -0.049 0.000 0.956 215 T CA -1.199 60.861 62.100 -0.067 0.000 1.123 215 T CB 0.052 68.886 68.868 -0.056 0.000 0.902 215 T HN 0.004 nan 8.240 nan 0.000 0.528 216 P HA 0.129 4.547 4.420 -0.003 0.000 0.274 216 P C 0.190 177.490 177.300 0.001 0.000 1.246 216 P CA -1.013 62.085 63.100 -0.005 0.000 0.795 216 P CB 0.720 32.424 31.700 0.006 0.000 1.006 217 D N 0.298 120.705 120.400 0.013 0.000 2.264 217 D HA 0.008 4.652 4.640 0.007 0.000 0.208 217 D C 0.388 176.697 176.300 0.015 0.000 0.966 217 D CA 0.874 54.885 54.000 0.017 0.000 0.864 217 D CB 0.091 40.907 40.800 0.026 0.000 0.933 217 D HN 0.229 nan 8.370 nan 0.000 0.499 218 E N 0.566 120.774 120.200 0.013 0.000 2.223 218 E HA 0.405 4.759 4.350 0.007 0.000 0.282 218 E C -0.196 176.408 176.600 0.006 0.000 1.046 218 E CA -0.255 56.151 56.400 0.011 0.000 0.857 218 E CB 0.972 30.678 29.700 0.011 0.000 1.055 218 E HN 0.043 nan 8.360 nan 0.000 0.409 219 A N 2.923 125.746 122.820 0.005 0.000 2.540 219 A HA 0.400 4.724 4.320 0.007 0.000 0.239 219 A C 1.509 179.092 177.584 -0.002 0.000 1.061 219 A CA 0.625 52.663 52.037 0.001 0.000 0.758 219 A CB -0.444 18.557 19.000 0.002 0.000 0.991 219 A HN 0.954 nan 8.150 nan 0.000 0.502 220 G N 1.548 110.344 108.800 -0.007 0.000 2.179 220 G HA2 -0.025 3.939 3.960 0.007 0.000 0.260 220 G HA3 -0.025 3.939 3.960 0.007 0.000 0.260 220 G C 0.945 175.838 174.900 -0.010 0.000 0.977 220 G CA 0.616 45.710 45.100 -0.010 0.000 0.641 220 G HN 2.003 nan 8.290 nan 0.000 0.533 221 G N 0.780 109.576 108.800 -0.007 0.000 2.569 221 G HA2 -0.033 3.931 3.960 0.007 0.000 0.249 221 G HA3 -0.033 3.931 3.960 0.007 0.000 0.249 221 G C 0.398 175.293 174.900 -0.009 0.000 1.216 221 G CA -0.522 44.576 45.100 -0.004 0.000 0.845 221 G HN -0.218 nan 8.290 nan 0.000 0.568 222 A N 1.300 124.117 122.820 -0.005 0.000 2.462 222 A HA 0.143 4.467 4.320 0.007 0.000 0.243 222 A C 0.427 178.009 177.584 -0.002 0.000 1.076 222 A CA -0.401 51.631 52.037 -0.008 0.000 0.773 222 A CB 0.372 19.373 19.000 0.000 0.000 1.010 222 A HN -0.079 nan 8.150 nan 0.000 0.493 223 L N 2.070 123.286 121.223 -0.011 0.000 2.439 223 L HA 0.137 4.481 4.340 0.007 0.000 0.269 223 L C 0.663 177.572 176.870 0.066 0.000 1.179 223 L CA -0.485 54.363 54.840 0.014 0.000 0.828 223 L CB 0.263 42.316 42.059 -0.009 0.000 1.106 223 L HN -0.250 nan 8.230 nan 0.000 0.467 224 V N 3.996 123.949 119.914 0.066 0.000 2.398 224 V HA 0.151 4.275 4.120 0.007 0.000 0.286 224 V C -1.244 174.881 176.094 0.051 0.000 1.026 224 V CA -0.868 61.473 62.300 0.068 0.000 0.868 224 V CB 1.256 33.103 31.823 0.041 0.000 0.982 224 V HN 0.051 nan 8.190 nan 0.000 0.443 225 D N 3.730 124.177 120.400 0.077 0.000 2.382 225 D HA -0.102 nan 4.640 nan 0.000 0.259 225 D C 0.697 176.936 176.300 -0.101 0.000 1.224 225 D CA 0.569 54.511 54.000 -0.098 0.000 0.894 225 D CB 0.618 41.422 40.800 0.007 0.000 1.127 225 D HN 0.084 8.527 8.370 0.121 0.000 0.487 226 S N 2.124 117.645 115.700 -0.298 0.000 2.663 226 S HA 0.176 4.650 4.470 0.007 0.000 0.243 226 S C 1.348 175.921 174.600 -0.044 0.000 1.009 226 S CA -0.284 57.737 58.200 -0.299 0.000 0.988 226 S CB -0.401 62.230 63.200 -0.947 0.000 0.896 226 S HN 0.368 nan 8.310 nan 0.000 0.502 227 T N 2.463 116.986 114.554 -0.052 0.000 2.684 227 T HA -0.131 4.223 4.350 0.007 0.000 0.267 227 T C 0.081 174.865 174.700 0.140 0.000 1.036 227 T CA 1.195 63.345 62.100 0.083 0.000 1.148 227 T CB -0.021 68.881 68.868 0.056 0.000 0.863 227 T HN 0.400 nan 8.240 nan 0.000 0.436 228 E N 2.639 122.921 120.200 0.136 0.000 2.055 228 E HA 0.179 4.533 4.350 0.007 0.000 0.274 228 E C -0.657 176.037 176.600 0.156 0.000 0.949 228 E CA -0.359 56.100 56.400 0.098 0.000 0.775 228 E CB 1.022 30.754 29.700 0.054 0.000 1.097 228 E HN 0.345 nan 8.360 nan 0.000 0.404 229 Q N 1.087 120.976 119.800 0.148 0.000 2.590 229 Q HA 0.175 4.580 4.340 0.107 0.000 0.295 229 Q C 0.379 176.442 176.000 0.105 0.000 0.973 229 Q CA -0.774 55.132 55.803 0.170 0.000 0.768 229 Q CB 0.823 29.786 28.738 0.376 0.000 1.479 229 Q HN 0.131 nan 8.270 nan 0.000 0.419 230 T N -2.795 111.824 114.554 0.110 0.000 2.985 230 T HA 0.015 4.369 4.350 0.007 0.000 0.266 230 T C 1.100 175.861 174.700 0.101 0.000 1.076 230 T CA 0.825 62.962 62.100 0.062 0.000 1.135 230 T CB -0.449 68.452 68.868 0.056 0.000 0.890 230 T HN 1.005 nan 8.240 nan 0.000 0.480 231 V N 1.198 121.189 119.914 0.129 0.000 4.112 231 V HA -0.238 3.886 4.120 0.007 0.000 0.233 231 V C 0.435 176.396 176.094 -0.222 0.000 0.458 231 V CA 0.141 62.345 62.300 -0.160 0.000 0.909 231 V CB -1.649 30.044 31.823 -0.217 0.000 0.963 231 V HN 0.198 nan 8.190 nan 0.000 1.260 232 S N 0.884 116.678 115.700 0.156 0.000 2.453 232 S HA -0.127 nan 4.470 nan 0.000 0.231 232 S C 1.683 176.460 174.600 0.294 0.000 1.005 232 S CA 1.178 59.566 58.200 0.313 0.000 0.949 232 S CB 0.062 63.572 63.200 0.516 0.000 0.774 232 S HN 0.345 8.780 8.310 0.266 0.035 0.510 233 W N 0.229 121.767 121.300 0.396 0.000 2.611 233 W HA 0.230 4.895 4.660 0.008 0.000 0.251 233 W C 1.239 177.908 176.519 0.251 0.000 1.265 233 W CA 0.909 58.369 57.345 0.191 0.000 1.295 233 W CB -1.031 28.609 29.460 0.300 0.000 1.129 233 W HN 0.311 nan 8.180 nan 0.000 0.630 234 A N 0.577 123.114 122.820 -0.472 0.000 1.988 234 A HA 0.005 4.329 4.320 0.007 0.000 0.198 234 A C 0.437 177.955 177.584 -0.111 0.000 1.507 234 A CA -0.359 51.471 52.037 -0.345 0.000 0.901 234 A CB 0.024 18.480 19.000 -0.906 0.000 1.007 234 A HN -0.384 nan 8.150 nan 0.000 0.502 235 Q N -0.632 119.050 119.800 -0.198 0.000 2.015 235 Q HA -0.204 4.140 4.340 0.007 0.000 0.393 235 Q C 1.436 177.599 176.000 0.271 0.000 0.701 235 Q CA 0.220 56.006 55.803 -0.029 0.000 0.921 235 Q CB -0.706 27.940 28.738 -0.154 0.000 2.909 235 Q HN 0.159 nan 8.270 nan 0.000 0.814 236 S N 0.073 115.986 115.700 0.355 0.000 2.595 236 S HA 0.161 4.635 4.470 0.007 0.000 0.235 236 S C 1.396 176.200 174.600 0.340 0.000 0.974 236 S CA 0.870 59.289 58.200 0.365 0.000 0.942 236 S CB 0.119 63.499 63.200 0.299 0.000 0.766 236 S HN 0.626 nan 8.310 nan 0.000 0.536 237 A N 1.344 124.327 122.820 0.272 0.000 2.238 237 A HA 0.198 4.522 4.320 0.007 0.000 0.210 237 A C 1.307 178.947 177.584 0.094 0.000 1.179 237 A CA -0.165 52.008 52.037 0.227 0.000 0.827 237 A CB 0.224 19.383 19.000 0.265 0.000 0.856 237 A HN 0.145 nan 8.150 nan 0.000 0.488 238 G N -1.714 107.103 108.800 0.028 0.000 3.988 238 G HA2 -0.019 3.946 3.960 0.007 0.000 0.195 238 G HA3 -0.019 3.946 3.960 0.007 0.000 0.195 238 G C 0.258 175.096 174.900 -0.103 0.000 1.060 238 G CA -0.112 44.952 45.100 -0.061 0.000 0.847 238 G HN -0.215 nan 8.290 nan 0.000 0.515 239 A N 1.492 124.284 122.820 -0.047 0.000 2.345 239 A HA 0.193 4.393 4.320 -0.199 0.000 0.225 239 A C 0.974 178.461 177.584 -0.162 0.000 1.243 239 A CA -0.252 51.686 52.037 -0.164 0.000 0.875 239 A CB 0.235 19.039 19.000 -0.325 0.000 0.929 239 A HN -0.177 nan 8.150 nan 0.000 0.502 240 V N 1.248 121.107 119.914 -0.092 0.000 2.740 240 V HA -0.026 4.098 4.120 0.007 0.000 0.303 240 V C 0.436 176.352 176.094 -0.297 0.000 1.054 240 V CA -0.451 61.717 62.300 -0.220 0.000 1.106 240 V CB 0.045 31.545 31.823 -0.537 0.000 0.957 240 V HN -0.366 nan 8.190 nan 0.000 0.486 241 I N 6.947 127.337 120.570 -0.300 0.000 2.412 241 I HA 0.367 4.541 4.170 0.007 0.000 0.296 241 I C -1.600 174.264 176.117 -0.422 0.000 0.987 241 I CA -0.093 61.011 61.300 -0.327 0.000 1.180 241 I CB 1.381 39.274 38.000 -0.177 0.000 1.340 241 I HN 0.228 nan 8.210 nan 0.000 0.455 242 S N 3.652 119.000 115.700 -0.587 0.000 2.929 242 S HA 0.435 nan 4.470 nan 0.000 0.311 242 S C -1.376 172.828 174.600 -0.661 0.000 1.213 242 S CA -0.657 57.207 58.200 -0.559 0.000 0.908 242 S CB 1.088 63.984 63.200 -0.507 0.000 1.287 242 S HN 0.523 8.387 8.310 -0.744 0.000 0.594 243 S N 0.217 115.686 115.700 -0.385 0.000 2.661 243 S HA 0.509 4.946 4.470 -0.056 0.000 0.285 243 S C 1.596 176.285 174.600 0.149 0.000 1.138 243 S CA -0.386 57.766 58.200 -0.082 0.000 0.855 243 S CB 0.271 63.488 63.200 0.029 0.000 1.136 243 S HN -0.040 nan 8.310 nan 0.000 0.484 244 T N -0.719 114.061 114.554 0.376 0.000 2.746 244 T HA -0.227 4.127 4.350 0.007 0.000 0.267 244 T C 1.551 176.381 174.700 0.217 0.000 1.039 244 T CA 0.768 63.069 62.100 0.335 0.000 1.142 244 T CB -0.247 68.790 68.868 0.282 0.000 0.866 244 T HN 0.157 nan 8.240 nan 0.000 0.444 245 Q N 0.805 120.700 119.800 0.159 0.000 2.084 245 Q HA -0.170 4.174 4.340 0.007 0.000 0.202 245 Q C 2.155 178.222 176.000 0.112 0.000 0.978 245 Q CA 1.343 57.219 55.803 0.121 0.000 0.844 245 Q CB 0.089 28.880 28.738 0.088 0.000 0.898 245 Q HN 0.335 nan 8.270 nan 0.000 0.426 246 D N 0.173 120.619 120.400 0.077 0.000 2.149 246 D HA -0.092 4.552 4.640 0.007 0.000 0.201 246 D C 1.899 178.281 176.300 0.138 0.000 0.972 246 D CA 0.796 54.828 54.000 0.054 0.000 0.835 246 D CB -0.060 40.702 40.800 -0.062 0.000 0.966 246 D HN 0.292 nan 8.370 nan 0.000 0.476 247 L N 0.594 121.928 121.223 0.186 0.000 2.093 247 L HA -0.140 4.204 4.340 0.007 0.000 0.208 247 L C 1.816 178.920 176.870 0.390 0.000 1.085 247 L CA 0.884 55.919 54.840 0.325 0.000 0.755 247 L CB -0.269 42.035 42.059 0.409 0.000 0.904 247 L HN -0.072 nan 8.230 nan 0.000 0.435 248 D N -0.378 120.201 120.400 0.298 0.000 2.097 248 D HA -0.191 4.639 4.640 0.316 0.000 0.195 248 D C 2.059 178.483 176.300 0.206 0.000 0.989 248 D CA 0.848 55.006 54.000 0.263 0.000 0.827 248 D CB -0.035 40.881 40.800 0.194 0.000 0.966 248 D HN 0.269 nan 8.370 nan 0.000 0.456 249 T N 0.127 114.779 114.554 0.164 0.000 2.708 249 T HA -0.238 4.170 4.350 0.097 0.000 0.266 249 T C 1.522 176.281 174.700 0.099 0.000 1.037 249 T CA 0.750 62.921 62.100 0.117 0.000 1.146 249 T CB -0.205 68.723 68.868 0.100 0.000 0.865 249 T HN -0.120 nan 8.240 nan 0.000 0.435 250 F N 1.239 121.153 119.950 -0.060 0.000 2.075 250 F HA -0.043 4.488 4.527 0.007 0.000 0.297 250 F C 1.703 177.314 175.800 -0.315 0.000 1.113 250 F CA 1.147 58.995 58.000 -0.253 0.000 1.218 250 F CB -0.572 38.167 39.000 -0.435 0.000 0.984 250 F HN 0.093 nan 8.300 nan 0.000 0.472 251 F N -0.180 119.676 119.950 -0.157 0.000 2.259 251 F HA -0.072 4.459 4.527 0.008 0.000 0.298 251 F C 2.954 178.660 175.800 -0.156 0.000 1.088 251 F CA 1.355 59.200 58.000 -0.260 0.000 1.358 251 F CB -1.282 37.692 39.000 -0.042 0.000 1.040 251 F HN 0.070 nan 8.300 nan 0.000 0.505 252 S N -0.001 115.753 115.700 0.090 0.000 2.368 252 S HA -0.183 4.291 4.470 0.007 0.000 0.225 252 S C 2.375 176.957 174.600 -0.030 0.000 1.030 252 S CA 1.197 59.431 58.200 0.057 0.000 0.999 252 S CB -0.525 62.723 63.200 0.081 0.000 0.844 252 S HN 0.292 nan 8.310 nan 0.000 0.459 253 A N 1.370 124.134 122.820 -0.093 0.000 1.902 253 A HA -0.017 4.307 4.320 0.007 0.000 0.217 253 A C 2.159 179.631 177.584 -0.187 0.000 1.181 253 A CA 1.703 53.666 52.037 -0.122 0.000 0.623 253 A CB -0.939 17.991 19.000 -0.117 0.000 0.818 253 A HN 0.574 nan 8.150 nan 0.000 0.443 254 L N -0.990 120.028 121.223 -0.342 0.000 1.994 254 L HA -0.157 3.997 4.340 -0.309 0.000 0.208 254 L C 2.299 179.071 176.870 -0.163 0.000 1.071 254 L CA 2.205 56.848 54.840 -0.328 0.000 0.745 254 L CB -0.452 41.295 42.059 -0.518 0.000 0.892 254 L HN 0.296 nan 8.230 nan 0.000 0.431 255 M N -0.685 118.857 119.600 -0.098 0.000 2.319 255 M HA -0.010 4.475 4.480 0.007 0.000 0.265 255 M C 2.220 178.481 176.300 -0.065 0.000 1.068 255 M CA 1.426 56.685 55.300 -0.069 0.000 1.118 255 M CB -1.580 31.012 32.600 -0.014 0.000 1.395 255 M HN 0.603 nan 8.290 nan 0.000 0.435 256 S N -0.862 114.808 115.700 -0.050 0.000 2.631 256 S HA 0.337 4.811 4.470 0.007 0.000 0.217 256 S C 1.374 175.946 174.600 -0.047 0.000 0.958 256 S CA 0.411 58.589 58.200 -0.036 0.000 0.920 256 S CB -0.474 62.716 63.200 -0.017 0.000 0.776 256 S HN 0.653 nan 8.310 nan 0.000 0.517 257 G N 1.040 109.800 108.800 -0.066 0.000 2.131 257 G HA2 -0.236 3.728 3.960 0.007 0.000 0.223 257 G HA3 -0.236 3.728 3.960 0.007 0.000 0.223 257 G C 0.446 175.312 174.900 -0.056 0.000 0.990 257 G CA 0.246 45.309 45.100 -0.062 0.000 0.671 257 G HN 0.557 nan 8.290 nan 0.000 0.521 258 Q N -0.928 118.833 119.800 -0.065 0.000 2.425 258 Q HA 0.394 4.712 4.340 -0.037 0.000 0.204 258 Q C 2.187 178.156 176.000 -0.052 0.000 0.933 258 Q CA 0.424 56.197 55.803 -0.050 0.000 0.939 258 Q CB 0.295 29.006 28.738 -0.044 0.000 1.044 258 Q HN 0.629 nan 8.270 nan 0.000 0.513 259 L N -0.187 120.992 121.223 -0.073 0.000 2.766 259 L HA 0.250 4.594 4.340 0.007 0.000 0.242 259 L C -0.217 176.626 176.870 -0.045 0.000 1.136 259 L CA -0.266 54.537 54.840 -0.061 0.000 0.933 259 L CB 0.480 42.474 42.059 -0.109 0.000 1.241 259 L HN -0.328 nan 8.230 nan 0.000 0.522 260 M N -3.294 116.278 119.600 -0.047 0.000 3.069 260 M HA 0.183 4.667 4.480 0.007 0.000 0.274 260 M C -0.951 175.325 176.300 -0.040 0.000 1.146 260 M CA -0.536 54.741 55.300 -0.039 0.000 0.807 260 M CB 0.933 33.508 32.600 -0.041 0.000 1.621 260 M HN -0.586 nan 8.290 nan 0.000 0.521 261 S N 0.910 116.589 115.700 -0.036 0.000 2.589 261 S HA 0.544 5.018 4.470 0.007 0.000 0.265 261 S C 1.119 175.694 174.600 -0.042 0.000 1.342 261 S CA 0.006 58.186 58.200 -0.035 0.000 1.005 261 S CB 1.107 64.289 63.200 -0.030 0.000 0.909 261 S HN 1.108 nan 8.310 nan 0.000 0.555 262 A N 2.038 124.834 122.820 -0.040 0.000 1.908 262 A HA 0.086 4.410 4.320 0.007 0.000 0.218 262 A C 2.437 179.992 177.584 -0.050 0.000 1.181 262 A CA 1.958 53.968 52.037 -0.046 0.000 0.627 262 A CB -1.729 17.248 19.000 -0.038 0.000 0.818 262 A HN 1.391 nan 8.150 nan 0.000 0.445 263 A N -1.409 121.386 122.820 -0.042 0.000 1.902 263 A HA -0.182 4.142 4.320 0.007 0.000 0.217 263 A C 2.115 179.667 177.584 -0.052 0.000 1.181 263 A CA 2.009 54.020 52.037 -0.043 0.000 0.623 263 A CB -0.445 18.535 19.000 -0.034 0.000 0.818 263 A HN 0.465 nan 8.150 nan 0.000 0.443 264 Q N -1.137 118.633 119.800 -0.049 0.000 2.172 264 Q HA 0.012 4.356 4.340 0.007 0.000 0.200 264 Q C 1.947 177.906 176.000 -0.068 0.000 0.964 264 Q CA 0.962 56.734 55.803 -0.052 0.000 0.855 264 Q CB -0.499 28.215 28.738 -0.041 0.000 0.918 264 Q HN 0.567 nan 8.270 nan 0.000 0.444 265 L N 0.136 121.314 121.223 -0.075 0.000 2.083 265 L HA -0.105 4.240 4.340 0.007 0.000 0.209 265 L C 1.877 178.672 176.870 -0.126 0.000 1.083 265 L CA 2.013 56.795 54.840 -0.096 0.000 0.752 265 L CB -0.868 41.135 42.059 -0.092 0.000 0.899 265 L HN 0.176 nan 8.230 nan 0.000 0.433 266 A N -1.284 121.469 122.820 -0.112 0.000 1.902 266 A HA -0.216 4.108 4.320 0.007 0.000 0.217 266 A C 2.130 179.616 177.584 -0.163 0.000 1.181 266 A CA 1.543 53.502 52.037 -0.130 0.000 0.623 266 A CB -0.510 18.436 19.000 -0.091 0.000 0.818 266 A HN 0.572 nan 8.150 nan 0.000 0.443 267 Q N -0.940 118.785 119.800 -0.125 0.000 2.096 267 Q HA -0.180 4.164 4.340 0.007 0.000 0.204 267 Q C 2.082 177.981 176.000 -0.168 0.000 0.982 267 Q CA 1.653 57.384 55.803 -0.121 0.000 0.850 267 Q CB -0.530 28.165 28.738 -0.071 0.000 0.901 267 Q HN 0.802 nan 8.270 nan 0.000 0.422 268 M N 0.159 119.660 119.600 -0.166 0.000 2.279 268 M HA -0.177 4.307 4.480 0.007 0.000 0.264 268 M C 0.797 176.853 176.300 -0.406 0.000 1.062 268 M CA 1.387 56.578 55.300 -0.181 0.000 1.099 268 M CB 0.213 32.748 32.600 -0.109 0.000 1.394 268 M HN 0.101 nan 8.290 nan 0.000 0.426 269 Q N 0.067 119.536 119.800 -0.551 0.000 2.201 269 Q HA 0.136 4.480 4.340 0.007 0.000 0.217 269 Q C -0.619 174.568 176.000 -1.355 0.000 0.860 269 Q CA -0.170 54.944 55.803 -1.147 0.000 0.984 269 Q CB 0.514 28.913 28.738 -0.565 0.000 1.095 269 Q HN 0.488 nan 8.270 nan 0.000 0.477 270 Q N 0.408 119.752 119.800 -0.760 0.000 2.344 270 Q HA 0.065 4.410 4.340 0.007 0.000 0.253 270 Q C -1.134 174.621 176.000 -0.409 0.000 1.050 270 Q CA -0.103 55.410 55.803 -0.484 0.000 0.912 270 Q CB 0.401 29.013 28.738 -0.210 0.000 1.258 270 Q HN 0.259 nan 8.270 nan 0.000 0.443 271 W N 2.137 123.475 121.300 0.064 0.000 2.311 271 W HA 0.162 4.826 4.660 0.006 0.000 0.310 271 W C 0.341 176.905 176.519 0.075 0.000 1.274 271 W CA -0.645 56.741 57.345 0.068 0.000 1.215 271 W CB 0.874 30.362 29.460 0.046 0.000 1.227 271 W HN 0.290 nan 8.180 nan 0.000 0.523 272 T N 5.523 120.286 114.554 0.349 0.000 2.780 272 T HA 0.100 4.454 4.350 0.007 0.000 0.294 272 T C 0.557 175.353 174.700 0.160 0.000 0.949 272 T CA -0.593 61.655 62.100 0.247 0.000 1.074 272 T CB 0.471 69.520 68.868 0.300 0.000 0.910 272 T HN -0.014 nan 8.240 nan 0.000 0.501 273 T N 4.622 119.233 114.554 0.095 0.000 2.902 273 T HA 0.066 4.420 4.350 0.007 0.000 0.301 273 T C 1.476 176.107 174.700 -0.114 0.000 1.012 273 T CA -0.107 61.998 62.100 0.008 0.000 1.151 273 T CB 0.553 69.436 68.868 0.024 0.000 0.946 273 T HN -0.028 nan 8.240 nan 0.000 0.542 274 V N 2.919 122.710 119.914 -0.204 0.000 2.806 274 V HA 0.181 4.305 4.120 0.007 0.000 0.239 274 V C 0.724 176.737 176.094 -0.135 0.000 1.113 274 V CA 0.656 62.767 62.300 -0.314 0.000 1.137 274 V CB -0.189 31.387 31.823 -0.412 0.000 0.865 274 V HN 1.003 nan 8.190 nan 0.000 0.482 275 N N -1.110 117.521 118.700 -0.115 0.000 3.277 275 N HA -0.031 4.713 4.740 0.007 0.000 0.278 275 N C 0.350 175.809 175.510 -0.085 0.000 1.544 275 N CA -0.542 52.461 53.050 -0.078 0.000 0.869 275 N CB 0.604 39.048 38.487 -0.071 0.000 1.584 275 N HN -0.536 nan 8.380 nan 0.000 0.564 276 S N -2.333 113.323 115.700 -0.073 0.000 2.507 276 S HA 0.027 4.501 4.470 0.007 0.000 0.235 276 S C 0.986 175.523 174.600 -0.106 0.000 0.988 276 S CA 0.422 58.577 58.200 -0.074 0.000 0.944 276 S CB -0.225 62.940 63.200 -0.059 0.000 0.762 276 S HN 0.324 nan 8.310 nan 0.000 0.526 277 T N -2.262 112.213 114.554 -0.131 0.000 3.231 277 T HA 0.426 4.780 4.350 0.007 0.000 0.292 277 T C -0.132 174.433 174.700 -0.226 0.000 1.001 277 T CA -0.612 61.383 62.100 -0.175 0.000 0.920 277 T CB 0.060 68.827 68.868 -0.167 0.000 1.140 277 T HN 0.378 nan 8.240 nan 0.000 0.525 278 Q N -0.236 119.436 119.800 -0.214 0.000 2.391 278 Q HA 0.630 4.974 4.340 0.007 0.000 0.279 278 Q C -1.086 174.777 176.000 -0.229 0.000 1.028 278 Q CA -1.150 54.503 55.803 -0.249 0.000 0.836 278 Q CB 2.521 31.142 28.738 -0.197 0.000 1.414 278 Q HN 0.445 nan 8.270 nan 0.000 0.397 279 G N -0.061 108.574 108.800 -0.275 0.000 2.658 279 G HA2 0.380 4.304 3.960 -0.058 0.000 0.292 279 G HA3 0.380 4.265 3.960 -0.124 0.000 0.292 279 G C -2.096 172.860 174.900 0.093 0.000 1.320 279 G CA 0.037 45.073 45.100 -0.107 0.000 0.933 279 G HN 0.117 nan 8.290 nan 0.000 0.476 280 Y N 1.125 121.552 120.300 0.213 0.000 2.361 280 Y HA 0.495 5.281 4.550 0.394 0.000 0.337 280 Y C 1.068 177.281 175.900 0.522 0.000 0.965 280 Y CA -0.720 57.603 58.100 0.371 0.000 1.091 280 Y CB 1.598 40.236 38.460 0.297 0.000 1.182 280 Y HN -0.076 nan 8.280 nan 0.000 0.450 281 G N 3.896 112.847 108.800 0.252 0.000 3.411 281 G HA2 0.287 4.251 3.960 0.007 0.000 0.186 281 G HA3 0.287 4.251 3.960 0.007 0.000 0.186 281 G C -0.945 174.032 174.900 0.130 0.000 1.766 281 G CA -0.657 44.422 45.100 -0.035 0.000 0.971 281 G HN 0.513 nan 8.290 nan 0.000 0.590 282 L N 1.102 122.352 121.223 0.045 0.000 2.337 282 L HA 0.487 4.831 4.340 0.007 0.000 0.269 282 L C 0.970 178.002 176.870 0.271 0.000 1.018 282 L CA -0.017 54.947 54.840 0.207 0.000 0.876 282 L CB 1.152 43.279 42.059 0.113 0.000 1.236 282 L HN 0.833 nan 8.230 nan 0.000 0.436 283 G N 2.853 111.944 108.800 0.485 0.000 2.305 283 G HA2 -0.268 3.696 3.960 0.007 0.000 0.287 283 G HA3 -0.268 3.696 3.960 0.007 0.000 0.287 283 G C -0.740 174.278 174.900 0.196 0.000 1.036 283 G CA 0.343 45.656 45.100 0.354 0.000 0.887 283 G HN 0.445 nan 8.290 nan 0.000 0.505 284 L N -0.276 120.848 121.223 -0.165 0.000 2.549 284 L HA 0.409 4.753 4.340 0.007 0.000 0.259 284 L C -1.100 175.603 176.870 -0.278 0.000 0.934 284 L CA -0.679 54.143 54.840 -0.029 0.000 0.865 284 L CB 1.308 43.447 42.059 0.134 0.000 1.352 284 L HN -0.382 nan 8.230 nan 0.000 0.410 285 R N 2.516 122.911 120.500 -0.175 0.000 2.604 285 R HA 0.599 4.943 4.340 0.007 0.000 0.287 285 R C -0.109 176.146 176.300 -0.076 0.000 0.970 285 R CA -0.665 55.357 56.100 -0.130 0.000 0.946 285 R CB 1.823 32.054 30.300 -0.115 0.000 1.127 285 R HN 0.185 nan 8.270 nan 0.000 0.473 286 R N 2.813 123.058 120.500 -0.426 0.000 2.445 286 R HA 0.466 4.810 4.340 0.007 0.000 0.308 286 R C -0.418 175.545 176.300 -0.562 0.000 0.961 286 R CA -0.679 54.951 56.100 -0.783 0.000 0.862 286 R CB 1.251 30.611 30.300 -1.566 0.000 1.144 286 R HN 0.181 nan 8.270 nan 0.000 0.447 287 R N 2.497 122.639 120.500 -0.597 0.000 2.534 287 R HA 0.269 4.613 4.340 0.007 0.000 0.301 287 R C -1.287 174.684 176.300 -0.549 0.000 0.961 287 R CA -0.932 54.841 56.100 -0.545 0.000 0.871 287 R CB 1.813 31.715 30.300 -0.664 0.000 1.170 287 R HN 0.523 nan 8.270 nan 0.000 0.446 288 D N 4.335 124.484 120.400 -0.418 0.000 2.317 288 D HA 0.233 4.651 4.640 -0.371 0.000 0.234 288 D C 0.592 176.723 176.300 -0.282 0.000 1.112 288 D CA -0.271 53.525 54.000 -0.340 0.000 0.840 288 D CB 0.688 41.326 40.800 -0.269 0.000 1.078 288 D HN 0.161 nan 8.370 nan 0.000 0.486 289 L N 1.959 123.019 121.223 -0.271 0.000 2.416 289 L HA 0.226 4.434 4.340 -0.219 0.000 0.262 289 L C 2.129 178.908 176.870 -0.152 0.000 1.093 289 L CA -0.522 54.189 54.840 -0.215 0.000 0.801 289 L CB 0.407 42.340 42.059 -0.211 0.000 1.191 289 L HN 0.126 nan 8.230 nan 0.000 0.459 290 S N -0.762 114.866 115.700 -0.121 0.000 2.419 290 S HA -0.159 4.315 4.470 0.007 0.000 0.233 290 S C 1.498 176.052 174.600 -0.076 0.000 1.016 290 S CA 0.872 59.016 58.200 -0.093 0.000 0.974 290 S CB -0.767 62.385 63.200 -0.080 0.000 0.786 290 S HN 0.853 nan 8.310 nan 0.000 0.492 291 c N 0.392 118.950 118.600 -0.070 0.000 2.578 291 c HA 0.756 5.330 4.570 0.007 0.000 0.285 291 c C 1.846 175.904 174.090 -0.054 0.000 1.297 291 c CA -0.611 55.688 56.329 -0.051 0.000 1.690 291 c CB -1.318 41.171 42.510 -0.034 0.000 1.773 291 c HN 0.996 nan 8.230 nan 0.000 0.594 292 G N 0.899 109.654 108.800 -0.076 0.000 2.141 292 G HA2 -0.188 3.776 3.960 0.007 0.000 0.231 292 G HA3 -0.188 3.776 3.960 0.007 0.000 0.231 292 G C -0.258 174.592 174.900 -0.084 0.000 0.984 292 G CA 0.200 45.256 45.100 -0.074 0.000 0.660 292 G HN 0.676 nan 8.290 nan 0.000 0.525 293 I N 1.826 122.329 120.570 -0.111 0.000 2.392 293 I HA 0.136 4.310 4.170 0.007 0.000 0.295 293 I C 0.259 176.231 176.117 -0.241 0.000 0.985 293 I CA -0.463 60.756 61.300 -0.136 0.000 1.221 293 I CB 1.154 39.086 38.000 -0.114 0.000 1.366 293 I HN -0.397 nan 8.210 nan 0.000 0.467 294 S N 5.903 121.442 115.700 -0.268 0.000 2.565 294 S HA 0.524 4.998 4.470 0.007 0.000 0.290 294 S C -0.242 173.940 174.600 -0.696 0.000 1.150 294 S CA -0.907 56.996 58.200 -0.495 0.000 1.058 294 S CB 0.732 63.631 63.200 -0.501 0.000 1.032 294 S HN 0.079 nan 8.310 nan 0.000 0.510 295 V N 0.570 119.914 119.914 -0.950 0.000 3.102 295 V HA 0.645 4.379 4.120 -0.643 0.000 0.312 295 V C -1.761 173.846 176.094 -0.812 0.000 1.135 295 V CA -1.090 60.706 62.300 -0.841 0.000 1.022 295 V CB 0.934 32.229 31.823 -0.880 0.000 1.056 295 V HN 0.488 nan 8.190 nan 0.000 0.436 296 Y N 1.653 122.002 120.300 0.082 0.000 2.421 296 Y HA 1.015 5.613 4.550 0.080 0.000 0.339 296 Y C 0.899 176.692 175.900 -0.178 0.000 0.996 296 Y CA -0.661 57.481 58.100 0.070 0.000 1.046 296 Y CB 1.695 40.205 38.460 0.084 0.000 1.226 296 Y HN 0.449 nan 8.280 nan 0.000 0.445 297 G N 1.822 110.375 108.800 -0.411 0.000 2.566 297 G HA2 0.003 3.967 3.960 0.007 0.000 0.138 297 G HA3 0.003 3.967 3.960 0.007 0.000 0.138 297 G C -2.026 172.225 174.900 -1.081 0.000 1.133 297 G CA -0.057 44.220 45.100 -1.371 0.000 1.037 297 G HN 0.102 nan 8.290 nan 0.000 0.491 298 H N -0.438 117.780 119.070 -1.418 0.000 3.037 298 H HA 0.375 4.727 4.556 -0.340 0.000 0.336 298 H C -0.522 174.592 175.328 -0.357 0.000 1.323 298 H CA -0.358 55.374 56.048 -0.527 0.000 1.159 298 H CB 2.922 32.649 29.762 -0.058 0.000 1.882 298 H HN 0.001 nan 8.280 nan 0.000 0.535 299 T N 0.370 114.970 114.554 0.078 0.000 2.943 299 T HA 0.508 4.862 4.350 0.007 0.000 0.284 299 T C 0.841 175.655 174.700 0.190 0.000 1.015 299 T CA -1.040 61.072 62.100 0.020 0.000 1.042 299 T CB 0.821 69.560 68.868 -0.216 0.000 1.055 299 T HN 0.055 nan 8.240 nan 0.000 0.500 300 G N 0.099 108.959 108.800 0.099 0.000 2.638 300 G HA2 0.284 4.248 3.960 0.007 0.000 0.302 300 G HA3 0.284 4.248 3.960 0.007 0.000 0.302 300 G C -0.963 174.068 174.900 0.217 0.000 1.365 300 G CA 0.179 45.389 45.100 0.184 0.000 0.987 300 G HN -0.168 nan 8.290 nan 0.000 0.495 301 T N 2.561 117.268 114.554 0.255 0.000 2.949 301 T HA 0.403 4.757 4.350 0.007 0.000 0.300 301 T C -0.605 174.260 174.700 0.275 0.000 0.988 301 T CA -0.239 62.037 62.100 0.292 0.000 0.993 301 T CB 1.166 70.210 68.868 0.293 0.000 0.984 301 T HN -0.291 nan 8.240 nan 0.000 0.442 302 V N 3.143 123.207 119.914 0.250 0.000 3.114 302 V HA 0.394 4.721 4.120 0.346 0.000 0.308 302 V C -1.091 175.093 176.094 0.150 0.000 1.168 302 V CA -0.324 62.141 62.300 0.276 0.000 1.015 302 V CB 2.353 34.340 31.823 0.274 0.000 1.050 302 V HN 0.134 nan 8.190 nan 0.000 0.433 303 Q N 2.577 122.415 119.800 0.064 0.000 2.247 303 Q HA 0.459 4.803 4.340 0.007 0.000 0.288 303 Q C 1.050 176.900 176.000 -0.250 0.000 1.079 303 Q CA 1.564 57.234 55.803 -0.223 0.000 0.932 303 Q CB 0.520 28.951 28.738 -0.511 0.000 1.133 303 Q HN 1.528 nan 8.270 nan 0.000 0.377 304 G N 2.782 111.346 108.800 -0.393 0.000 2.176 304 G HA2 -0.279 3.377 3.960 -0.506 0.000 0.253 304 G HA3 -0.279 3.258 3.960 -0.705 0.000 0.253 304 G C -0.929 173.543 174.900 -0.712 0.000 0.979 304 G CA -0.506 44.247 45.100 -0.579 0.000 0.641 304 G HN 0.551 nan 8.290 nan 0.000 0.530 305 Y N -0.223 119.963 120.300 -0.191 0.000 2.361 305 Y HA 0.140 4.641 4.550 -0.082 0.000 0.328 305 Y C -1.889 174.002 175.900 -0.015 0.000 1.044 305 Y CA -0.718 57.337 58.100 -0.076 0.000 1.085 305 Y CB 2.265 40.763 38.460 0.064 0.000 1.194 305 Y HN -0.620 nan 8.280 nan 0.000 0.438 306 Y N 2.285 122.676 120.300 0.152 0.000 2.331 306 Y HA 0.205 nan 4.550 nan 0.000 0.338 306 Y C 0.764 176.730 175.900 0.110 0.000 0.976 306 Y CA -1.402 56.763 58.100 0.108 0.000 1.137 306 Y CB 1.319 39.840 38.460 0.102 0.000 1.172 306 Y HN 0.353 8.740 8.280 0.179 0.000 0.478 307 T N 7.155 121.863 114.554 0.257 0.000 2.829 307 T HA 0.379 4.734 4.350 0.007 0.000 0.280 307 T C -0.595 174.159 174.700 0.090 0.000 0.999 307 T CA -0.761 61.475 62.100 0.226 0.000 0.983 307 T CB 0.577 69.645 68.868 0.333 0.000 0.968 307 T HN -0.134 nan 8.240 nan 0.000 0.446 308 Y N 2.587 123.025 120.300 0.229 0.000 2.350 308 Y HA 0.259 4.813 4.550 0.007 0.000 0.338 308 Y C -1.778 174.298 175.900 0.293 0.000 0.961 308 Y CA -0.291 57.993 58.100 0.308 0.000 1.100 308 Y CB 2.108 40.734 38.460 0.276 0.000 1.179 308 Y HN 0.205 nan 8.280 nan 0.000 0.454 309 A N 3.890 126.852 122.820 0.236 0.000 2.411 309 A HA 0.265 nan 4.320 nan 0.000 0.285 309 A C -1.756 175.501 177.584 -0.544 0.000 1.129 309 A CA 0.044 52.121 52.037 0.066 0.000 0.736 309 A CB 0.868 19.998 19.000 0.216 0.000 1.186 309 A HN 0.412 8.581 8.150 0.033 0.000 0.445 310 F N 2.769 122.697 119.950 -0.037 0.000 2.613 310 F HA 0.283 4.814 4.527 0.007 0.000 0.310 310 F C -0.251 175.644 175.800 0.158 0.000 1.085 310 F CA -0.359 57.582 58.000 -0.099 0.000 0.945 310 F CB 1.664 40.626 39.000 -0.063 0.000 1.298 310 F HN -0.175 nan 8.300 nan 0.000 0.455 311 A N 1.828 124.817 122.820 0.282 0.000 2.469 311 A HA 0.437 4.761 4.320 0.007 0.000 0.299 311 A C -0.241 177.513 177.584 0.284 0.000 1.098 311 A CA -0.619 51.641 52.037 0.373 0.000 0.737 311 A CB 1.281 20.457 19.000 0.293 0.000 1.312 311 A HN 0.107 nan 8.150 nan 0.000 0.414 312 S N 0.172 116.069 115.700 0.328 0.000 2.596 312 S HA 0.116 4.590 4.470 0.007 0.000 0.260 312 S C 1.162 175.906 174.600 0.240 0.000 1.336 312 S CA -0.146 58.191 58.200 0.228 0.000 0.993 312 S CB 0.869 64.226 63.200 0.262 0.000 0.923 312 S HN 0.285 nan 8.310 nan 0.000 0.567 313 K N 1.027 121.558 120.400 0.217 0.000 2.113 313 K HA -0.259 3.884 4.320 -0.295 0.000 0.208 313 K C 0.614 177.189 176.600 -0.042 0.000 1.047 313 K CA 1.071 57.345 56.287 -0.022 0.000 0.928 313 K CB -0.388 32.121 32.500 0.015 0.000 0.716 313 K HN 0.409 nan 8.250 nan 0.000 0.446 314 D N -2.108 118.312 120.400 0.032 0.000 2.340 314 D HA 0.138 4.782 4.640 0.007 0.000 0.217 314 D C 1.026 177.348 176.300 0.038 0.000 1.081 314 D CA 0.536 54.547 54.000 0.018 0.000 0.842 314 D CB 0.137 40.953 40.800 0.028 0.000 0.934 314 D HN 0.320 nan 8.370 nan 0.000 0.511 315 G N 1.458 110.302 108.800 0.073 0.000 2.184 315 G HA2 -0.362 3.602 3.960 0.007 0.000 0.264 315 G HA3 -0.362 3.602 3.960 0.007 0.000 0.264 315 G C 0.697 175.661 174.900 0.106 0.000 0.975 315 G CA -0.119 45.036 45.100 0.091 0.000 0.642 315 G HN -0.190 nan 8.290 nan 0.000 0.536 316 K N -0.543 119.920 120.400 0.104 0.000 2.296 316 K HA 0.029 4.353 4.320 0.007 0.000 0.200 316 K C 0.810 177.473 176.600 0.105 0.000 1.048 316 K CA -0.234 56.107 56.287 0.090 0.000 0.966 316 K CB 0.450 32.995 32.500 0.074 0.000 0.754 316 K HN 0.069 nan 8.250 nan 0.000 0.466 317 R N 1.185 121.781 120.500 0.160 0.000 2.534 317 R HA 0.185 4.565 4.340 0.068 0.000 0.301 317 R C -0.696 175.741 176.300 0.228 0.000 0.961 317 R CA -0.596 55.584 56.100 0.133 0.000 0.871 317 R CB 1.295 31.643 30.300 0.079 0.000 1.170 317 R HN -0.098 nan 8.270 nan 0.000 0.446 318 S N 3.726 119.508 115.700 0.136 0.000 2.570 318 S HA 0.493 4.968 4.470 0.007 0.000 0.286 318 S C -0.948 173.717 174.600 0.107 0.000 1.099 318 S CA -0.812 57.522 58.200 0.222 0.000 0.913 318 S CB 1.763 65.102 63.200 0.231 0.000 1.085 318 S HN 0.019 nan 8.310 nan 0.000 0.480 319 V N 1.753 121.785 119.914 0.197 0.000 2.733 319 V HA 0.699 4.863 4.120 0.074 0.000 0.306 319 V C 0.119 176.360 176.094 0.245 0.000 1.084 319 V CA -0.124 62.254 62.300 0.130 0.000 0.905 319 V CB 1.767 33.612 31.823 0.036 0.000 1.010 319 V HN 0.434 nan 8.190 nan 0.000 0.424 320 T N 3.574 118.260 114.554 0.220 0.000 2.879 320 T HA 0.796 5.150 4.350 0.007 0.000 0.290 320 T C -0.378 174.451 174.700 0.216 0.000 0.993 320 T CA -0.308 61.959 62.100 0.277 0.000 0.975 320 T CB 1.721 70.790 68.868 0.335 0.000 0.981 320 T HN 1.022 nan 8.240 nan 0.000 0.439 321 A N 3.524 126.483 122.820 0.231 0.000 2.374 321 A HA 0.920 5.244 4.320 0.007 0.000 0.317 321 A C -1.391 176.260 177.584 0.113 0.000 1.094 321 A CA -0.753 51.373 52.037 0.148 0.000 0.765 321 A CB 1.374 20.454 19.000 0.133 0.000 1.268 321 A HN 0.708 nan 8.150 nan 0.000 0.438 322 L N 2.199 123.412 121.223 -0.017 0.000 2.464 322 L HA 0.778 5.080 4.340 -0.064 0.000 0.266 322 L C -0.931 175.925 176.870 -0.024 0.000 0.965 322 L CA -0.380 54.370 54.840 -0.151 0.000 0.833 322 L CB 1.664 43.323 42.059 -0.667 0.000 1.296 322 L HN 0.336 nan 8.230 nan 0.000 0.405 323 A N 4.672 127.537 122.820 0.075 0.000 2.331 323 A HA 0.419 4.765 4.320 0.044 0.000 0.320 323 A C 0.425 178.032 177.584 0.038 0.000 1.138 323 A CA -0.944 51.142 52.037 0.081 0.000 0.790 323 A CB 1.212 20.309 19.000 0.161 0.000 1.206 323 A HN 0.379 nan 8.150 nan 0.000 0.470 324 N N 2.477 121.173 118.700 -0.007 0.000 2.802 324 N HA 0.114 4.859 4.740 0.007 0.000 0.288 324 N C -0.196 175.221 175.510 -0.155 0.000 1.268 324 N CA -0.125 52.854 53.050 -0.118 0.000 1.035 324 N CB -0.273 38.181 38.487 -0.054 0.000 1.353 324 N HN 0.217 nan 8.380 nan 0.000 0.522 325 T N -0.236 114.203 114.554 -0.192 0.000 2.865 325 T HA 0.257 4.611 4.350 0.007 0.000 0.294 325 T C -1.367 172.969 174.700 -0.607 0.000 1.119 325 T CA -0.494 61.440 62.100 -0.278 0.000 1.007 325 T CB 1.331 70.118 68.868 -0.135 0.000 1.225 325 T HN -0.315 nan 8.240 nan 0.000 0.515 326 S N 0.920 116.242 115.700 -0.631 0.000 2.705 326 S HA 0.210 3.537 4.470 -1.906 0.000 0.280 326 S C 0.112 174.478 174.600 -0.389 0.000 1.174 326 S CA -0.176 57.446 58.200 -0.962 0.000 0.823 326 S CB 0.905 63.648 63.200 -0.762 0.000 1.162 326 S HN -0.019 nan 8.310 nan 0.000 0.487 327 N N 0.318 118.919 118.700 -0.165 0.000 2.740 327 N HA -0.132 4.612 4.740 0.007 0.000 0.248 327 N C -1.234 174.313 175.510 0.061 0.000 1.062 327 N CA 0.073 53.128 53.050 0.009 0.000 0.704 327 N CB -0.367 38.089 38.487 -0.051 0.000 0.968 327 N HN 0.176 nan 8.380 nan 0.000 0.547 328 N N 0.876 119.696 118.700 0.200 0.000 2.653 328 N HA 0.099 4.903 4.740 0.106 0.000 0.261 328 N C 0.643 176.295 175.510 0.236 0.000 1.216 328 N CA -0.262 52.895 53.050 0.178 0.000 0.784 328 N CB 1.134 39.699 38.487 0.130 0.000 1.327 328 N HN -0.299 nan 8.380 nan 0.000 0.539 329 V N 2.804 122.793 119.914 0.125 0.000 2.490 329 V HA -0.095 4.029 4.120 0.007 0.000 0.250 329 V C 1.091 177.199 176.094 0.024 0.000 1.061 329 V CA 0.335 62.667 62.300 0.054 0.000 1.064 329 V CB -0.298 31.541 31.823 0.027 0.000 0.670 329 V HN 0.263 nan 8.190 nan 0.000 0.461 330 N N 0.559 119.281 118.700 0.037 0.000 2.084 330 N HA -0.097 4.647 4.740 0.007 0.000 0.190 330 N C 2.002 177.525 175.510 0.022 0.000 1.030 330 N CA 0.386 53.445 53.050 0.016 0.000 0.849 330 N CB -0.310 38.184 38.487 0.012 0.000 1.012 330 N HN 0.360 nan 8.380 nan 0.000 0.423 331 V N 1.681 121.640 119.914 0.075 0.000 2.295 331 V HA -0.167 3.991 4.120 0.063 0.000 0.246 331 V C 3.050 179.174 176.094 0.051 0.000 1.049 331 V CA 0.861 63.225 62.300 0.106 0.000 1.024 331 V CB -0.649 31.300 31.823 0.211 0.000 0.648 331 V HN 0.167 nan 8.190 nan 0.000 0.447 332 L N 0.932 122.113 121.223 -0.070 0.000 2.013 332 L HA -0.193 4.151 4.340 0.007 0.000 0.212 332 L C 2.184 178.988 176.870 -0.110 0.000 1.073 332 L CA 2.101 56.711 54.840 -0.384 0.000 0.753 332 L CB -0.973 40.679 42.059 -0.678 0.000 0.890 332 L HN 0.331 nan 8.230 nan 0.000 0.432 333 N N -1.199 117.452 118.700 -0.082 0.000 2.142 333 N HA -0.126 4.618 4.740 0.007 0.000 0.186 333 N C 1.745 177.197 175.510 -0.097 0.000 1.023 333 N CA 1.748 54.754 53.050 -0.072 0.000 0.852 333 N CB -0.606 37.847 38.487 -0.058 0.000 0.998 333 N HN 0.396 nan 8.380 nan 0.000 0.424 334 T N 1.657 116.167 114.554 -0.073 0.000 2.746 334 T HA -0.054 4.300 4.350 0.007 0.000 0.267 334 T C 1.847 176.468 174.700 -0.131 0.000 1.039 334 T CA 0.731 62.783 62.100 -0.080 0.000 1.142 334 T CB 0.154 68.999 68.868 -0.039 0.000 0.866 334 T HN -0.151 nan 8.240 nan 0.000 0.444 335 M N 0.824 120.348 119.600 -0.126 0.000 2.279 335 M HA 0.061 4.545 4.480 0.007 0.000 0.264 335 M C 3.103 179.034 176.300 -0.615 0.000 1.062 335 M CA -0.307 54.872 55.300 -0.202 0.000 1.099 335 M CB -0.974 31.644 32.600 0.030 0.000 1.394 335 M HN 0.129 nan 8.290 nan 0.000 0.426 336 A N 1.072 123.423 122.820 -0.782 0.000 2.019 336 A HA -0.120 4.204 4.320 0.007 0.000 0.219 336 A C 1.898 179.179 177.584 -0.507 0.000 1.164 336 A CA 1.445 52.908 52.037 -0.958 0.000 0.644 336 A CB -0.602 18.113 19.000 -0.475 0.000 0.805 336 A HN 0.442 nan 8.150 nan 0.000 0.449 337 R N 0.064 120.370 120.500 -0.323 0.000 2.237 337 R HA -0.094 4.250 4.340 0.007 0.000 0.219 337 R C 1.003 177.198 176.300 -0.176 0.000 1.080 337 R CA 0.475 56.452 56.100 -0.204 0.000 0.995 337 R CB -0.092 30.125 30.300 -0.139 0.000 0.875 337 R HN 0.496 nan 8.270 nan 0.000 0.462 338 T N -0.218 114.214 114.554 -0.202 0.000 2.803 338 T HA -0.233 nan 4.350 nan 0.000 0.269 338 T C 2.103 176.746 174.700 -0.096 0.000 1.052 338 T CA 1.396 63.417 62.100 -0.131 0.000 1.136 338 T CB -0.412 68.392 68.868 -0.106 0.000 0.864 338 T HN -0.054 7.995 8.240 -0.263 0.033 0.467 339 L N -0.159 120.993 121.223 -0.118 0.000 2.093 339 L HA 0.014 4.358 4.340 0.007 0.000 0.208 339 L C 3.218 180.133 176.870 0.076 0.000 1.085 339 L CA 1.449 56.314 54.840 0.042 0.000 0.755 339 L CB -0.991 41.001 42.059 -0.110 0.000 0.904 339 L HN 0.168 nan 8.230 nan 0.000 0.435 340 E N 0.319 120.488 120.200 -0.051 0.000 2.038 340 E HA -0.177 4.177 4.350 0.007 0.000 0.195 340 E C 2.370 178.955 176.600 -0.026 0.000 1.000 340 E CA 1.627 58.002 56.400 -0.042 0.000 0.803 340 E CB -0.210 29.441 29.700 -0.081 0.000 0.750 340 E HN 0.363 nan 8.360 nan 0.000 0.448 341 S N 0.782 116.450 115.700 -0.055 0.000 2.382 341 S HA -0.102 4.372 4.470 0.007 0.000 0.228 341 S C 2.040 176.581 174.600 -0.098 0.000 1.027 341 S CA 1.049 59.210 58.200 -0.064 0.000 0.991 341 S CB -0.093 63.068 63.200 -0.066 0.000 0.823 341 S HN 0.389 nan 8.310 nan 0.000 0.469 342 A N 0.118 122.855 122.820 -0.137 0.000 1.930 342 A HA -0.124 4.011 4.320 -0.308 0.000 0.215 342 A C 1.279 178.630 177.584 -0.388 0.000 1.176 342 A CA 0.690 52.541 52.037 -0.310 0.000 0.632 342 A CB -0.331 18.422 19.000 -0.412 0.000 0.819 342 A HN 0.359 nan 8.150 nan 0.000 0.445 343 F N -0.965 118.929 119.950 -0.094 0.000 2.453 343 F HA -0.062 4.423 4.527 -0.069 0.000 0.284 343 F C 1.989 177.744 175.800 -0.074 0.000 1.065 343 F CA -0.191 57.762 58.000 -0.080 0.000 1.411 343 F CB -0.389 38.561 39.000 -0.084 0.000 1.131 343 F HN -0.167 nan 8.300 nan 0.000 0.582 344 c N -0.136 118.523 118.600 0.099 0.000 2.533 344 c HA 0.523 5.097 4.570 0.007 0.000 0.272 344 c C 1.547 175.636 174.090 -0.001 0.000 1.371 344 c CA 0.384 56.732 56.329 0.032 0.000 1.758 344 c CB -1.261 41.249 42.510 -0.000 0.000 1.972 344 c HN 0.752 nan 8.230 nan 0.000 0.522 345 G N 0.820 109.607 108.800 -0.021 0.000 2.645 345 G HA2 -0.215 3.749 3.960 0.007 0.000 0.239 345 G HA3 -0.215 3.749 3.960 0.007 0.000 0.239 345 G C -0.568 174.316 174.900 -0.027 0.000 1.331 345 G CA -0.592 44.488 45.100 -0.033 0.000 0.890 345 G HN 0.502 nan 8.290 nan 0.000 0.572 346 K N 1.543 121.931 120.400 -0.021 0.000 2.401 346 K HA 0.358 4.682 4.320 0.007 0.000 0.278 346 K C -1.429 175.160 176.600 -0.018 0.000 1.018 346 K CA -0.542 55.734 56.287 -0.018 0.000 0.981 346 K CB 0.156 32.648 32.500 -0.013 0.000 0.933 346 K HN 0.410 nan 8.250 nan 0.000 0.477 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 347 P CB 0.000 31.687 31.700 -0.022 0.000 0.726