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 1r56_1_F DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.039 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 V N 2.881 122.761 119.914 -0.056 0.000 2.318 3 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 3 V C 0.898 176.934 176.094 -0.097 0.000 1.030 3 V CA -0.185 62.048 62.300 -0.113 0.000 0.844 3 V CB 0.868 32.589 31.823 -0.171 0.000 1.015 3 V HN 0.890 nan 8.190 nan 0.000 0.460 4 K N 3.563 123.909 120.400 -0.089 0.000 2.186 4 K HA 0.359 4.679 4.320 -0.000 0.000 0.202 4 K C 0.602 177.160 176.600 -0.071 0.000 1.052 4 K CA 0.894 57.142 56.287 -0.065 0.000 0.965 4 K CB 0.565 33.036 32.500 -0.049 0.000 0.746 4 K HN 0.631 nan 8.250 nan 0.000 0.457 5 A N 0.730 123.487 122.820 -0.104 0.000 2.574 5 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 5 A C -1.718 175.773 177.584 -0.155 0.000 1.062 5 A CA -0.549 51.431 52.037 -0.094 0.000 0.686 5 A CB 1.947 20.908 19.000 -0.064 0.000 1.285 5 A HN 0.118 nan 8.150 nan 0.000 0.403 6 A N 1.432 124.182 122.820 -0.117 0.000 2.517 6 A HA 0.896 5.216 4.320 -0.000 0.000 0.297 6 A C -0.610 177.008 177.584 0.056 0.000 1.050 6 A CA -0.491 51.473 52.037 -0.121 0.000 0.694 6 A CB 1.428 20.218 19.000 -0.348 0.000 1.277 6 A HN 0.915 nan 8.150 nan 0.000 0.400 7 R N -0.119 120.459 120.500 0.130 0.000 2.739 7 R HA 0.755 5.095 4.340 -0.000 0.000 0.271 7 R C -1.743 174.705 176.300 0.246 0.000 1.010 7 R CA -0.600 55.587 56.100 0.146 0.000 0.897 7 R CB 2.359 32.684 30.300 0.041 0.000 1.236 7 R HN 1.104 nan 8.270 nan 0.000 0.466 8 Y N -1.574 118.736 120.300 0.016 0.000 2.662 8 Y HA 0.760 5.310 4.550 -0.000 0.000 0.334 8 Y C -0.722 175.134 175.900 -0.073 0.000 1.185 8 Y CA -0.330 57.764 58.100 -0.011 0.000 1.074 8 Y CB 1.119 39.581 38.460 0.003 0.000 1.330 8 Y HN 0.800 nan 8.280 nan 0.000 0.458 9 G N 1.896 110.473 108.800 -0.371 0.000 2.399 9 G HA2 0.426 4.386 3.960 -0.000 0.000 0.256 9 G HA3 0.426 4.386 3.960 -0.000 0.000 0.256 9 G C -2.236 172.559 174.900 -0.176 0.000 1.236 9 G CA -1.113 43.713 45.100 -0.457 0.000 0.914 9 G HN 0.571 nan 8.290 nan 0.000 0.482 10 K N 0.603 120.898 120.400 -0.175 0.000 2.376 10 K HA 0.639 4.959 4.320 -0.000 0.000 0.257 10 K C -1.430 175.121 176.600 -0.082 0.000 0.939 10 K CA -0.666 55.563 56.287 -0.096 0.000 0.809 10 K CB 1.733 34.176 32.500 -0.095 0.000 1.121 10 K HN 0.497 nan 8.250 nan 0.000 0.425 11 D N 1.564 121.937 120.400 -0.047 0.000 2.384 11 D HA 0.371 5.011 4.640 -0.000 0.000 0.250 11 D C -0.465 175.829 176.300 -0.010 0.000 1.029 11 D CA 0.152 54.134 54.000 -0.030 0.000 0.990 11 D CB 0.751 41.539 40.800 -0.019 0.000 1.175 11 D HN 0.596 nan 8.370 nan 0.000 0.532 12 N N 0.314 119.017 118.700 0.006 0.000 2.725 12 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 12 N C -0.927 174.607 175.510 0.041 0.000 1.031 12 N CA 0.349 53.417 53.050 0.030 0.000 0.720 12 N CB -1.332 37.172 38.487 0.028 0.000 0.930 12 N HN 0.121 nan 8.380 nan 0.000 0.543 13 V N 1.309 121.242 119.914 0.033 0.000 2.353 13 V HA 0.158 4.278 4.120 -0.000 0.000 0.264 13 V C 1.091 177.249 176.094 0.107 0.000 1.049 13 V CA -0.351 61.974 62.300 0.041 0.000 0.896 13 V CB 0.693 32.483 31.823 -0.054 0.000 1.025 13 V HN 0.099 nan 8.190 nan 0.000 0.475 14 R N 3.838 124.431 120.500 0.155 0.000 2.265 14 R HA 0.646 4.986 4.340 -0.000 0.000 0.314 14 R C -1.059 175.395 176.300 0.257 0.000 1.053 14 R CA -0.454 55.755 56.100 0.182 0.000 0.931 14 R CB 1.381 31.761 30.300 0.133 0.000 1.024 14 R HN 0.510 nan 8.270 nan 0.000 0.457 15 V N 3.834 123.896 119.914 0.247 0.000 2.577 15 V HA 0.284 4.404 4.120 -0.000 0.000 0.303 15 V C -1.154 175.088 176.094 0.245 0.000 1.042 15 V CA -1.055 61.404 62.300 0.264 0.000 0.872 15 V CB 1.270 33.214 31.823 0.201 0.000 0.998 15 V HN 0.664 nan 8.190 nan 0.000 0.423 16 Y N 4.006 124.344 120.300 0.063 0.000 2.446 16 Y HA 0.779 5.329 4.550 -0.000 0.000 0.345 16 Y C -0.534 175.369 175.900 0.004 0.000 0.984 16 Y CA -1.103 57.022 58.100 0.041 0.000 1.058 16 Y CB 1.878 40.344 38.460 0.010 0.000 1.220 16 Y HN 0.665 nan 8.280 nan 0.000 0.455 17 K N 5.489 125.656 120.400 -0.389 0.000 2.513 17 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 17 K C -2.317 174.009 176.600 -0.456 0.000 0.939 17 K CA -0.872 55.257 56.287 -0.263 0.000 0.793 17 K CB 2.254 34.662 32.500 -0.154 0.000 1.241 17 K HN 0.640 nan 8.250 nan 0.000 0.431 18 V N 4.079 123.854 119.914 -0.232 0.000 2.581 18 V HA 0.448 4.568 4.120 -0.000 0.000 0.303 18 V C -1.261 174.855 176.094 0.038 0.000 1.041 18 V CA -0.397 61.823 62.300 -0.133 0.000 0.907 18 V CB 1.588 33.417 31.823 0.011 0.000 0.994 18 V HN 0.891 nan 8.190 nan 0.000 0.442 19 H N 5.963 125.035 119.070 0.004 0.000 2.587 19 H HA 0.513 5.069 4.556 -0.000 0.000 0.325 19 H C -1.086 174.267 175.328 0.043 0.000 1.012 19 H CA -0.745 55.327 56.048 0.040 0.000 1.213 19 H CB 1.360 31.182 29.762 0.100 0.000 1.431 19 H HN 0.702 nan 8.280 nan 0.000 0.492 20 K N 3.965 124.250 120.400 -0.192 0.000 2.265 20 K HA 0.161 4.481 4.320 -0.000 0.000 0.267 20 K C -0.587 175.941 176.600 -0.120 0.000 0.994 20 K CA -0.982 55.280 56.287 -0.043 0.000 0.860 20 K CB 1.718 34.199 32.500 -0.033 0.000 1.099 20 K HN 0.420 nan 8.250 nan 0.000 0.448 21 D N 3.232 123.686 120.400 0.090 0.000 2.317 21 D HA 0.049 4.689 4.640 -0.000 0.000 0.252 21 D C 1.064 177.387 176.300 0.038 0.000 1.174 21 D CA 0.138 54.200 54.000 0.103 0.000 0.866 21 D CB 1.319 42.234 40.800 0.192 0.000 1.127 21 D HN 0.702 nan 8.370 nan 0.000 0.467 22 E N 4.583 124.787 120.200 0.007 0.000 2.028 22 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 22 E C 1.756 178.364 176.600 0.013 0.000 0.988 22 E CA 1.814 58.215 56.400 0.001 0.000 0.799 22 E CB -0.560 nan 29.700 nan 0.000 0.755 22 E HN 0.696 nan 8.360 nan 0.000 0.447 23 K N 0.233 120.645 120.400 0.021 0.000 1.988 23 K HA -0.233 4.086 4.320 -0.000 0.000 0.221 23 K C 2.551 179.164 176.600 0.022 0.000 1.053 23 K CA 3.061 59.361 56.287 0.021 0.000 0.959 23 K CB -0.649 31.867 32.500 0.027 0.000 0.728 23 K HN 0.516 nan 8.250 nan 0.000 0.447 24 T N -3.789 110.784 114.554 0.032 0.000 3.014 24 T HA 0.164 4.514 4.350 -0.000 0.000 0.263 24 T C 1.521 176.236 174.700 0.026 0.000 1.078 24 T CA 0.909 63.026 62.100 0.027 0.000 1.135 24 T CB -0.104 68.785 68.868 0.035 0.000 0.895 24 T HN 0.622 nan 8.240 nan 0.000 0.480 25 G N 0.682 109.504 108.800 0.037 0.000 2.179 25 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 25 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 25 G C 0.079 175.022 174.900 0.071 0.000 0.977 25 G CA 0.001 45.126 45.100 0.042 0.000 0.641 25 G HN 0.748 nan 8.290 nan 0.000 0.533 26 V N 2.378 122.339 119.914 0.079 0.000 2.427 26 V HA 0.336 4.456 4.120 -0.000 0.000 0.268 26 V C 0.685 176.883 176.094 0.173 0.000 1.046 26 V CA 0.044 62.406 62.300 0.102 0.000 0.970 26 V CB 1.205 33.071 31.823 0.072 0.000 1.001 26 V HN 0.466 nan 8.190 nan 0.000 0.476 27 Q N 3.092 123.022 119.800 0.217 0.000 2.222 27 Q HA 0.572 4.912 4.340 -0.000 0.000 0.252 27 Q C -0.581 175.621 176.000 0.337 0.000 0.926 27 Q CA -0.501 55.464 55.803 0.270 0.000 0.899 27 Q CB 2.012 30.912 28.738 0.269 0.000 1.250 27 Q HN 0.673 nan 8.270 nan 0.000 0.441 28 T N 1.322 115.997 114.554 0.201 0.000 2.879 28 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 28 T C -0.359 174.146 174.700 -0.325 0.000 0.993 28 T CA -0.675 61.415 62.100 -0.017 0.000 0.975 28 T CB 1.330 70.154 68.868 -0.074 0.000 0.981 28 T HN 0.488 nan 8.240 nan 0.000 0.439 29 V N 1.314 120.754 119.914 -0.791 0.000 2.850 29 V HA 0.852 4.971 4.120 -0.000 0.000 0.315 29 V C -1.707 173.859 176.094 -0.880 0.000 1.064 29 V CA -0.914 60.866 62.300 -0.868 0.000 0.979 29 V CB 1.391 32.594 31.823 -1.033 0.000 1.039 29 V HN 0.832 nan 8.190 nan 0.000 0.452 30 Y N 0.732 120.735 120.300 -0.495 0.000 2.361 30 Y HA 0.656 5.206 4.550 -0.000 0.000 0.328 30 Y C -0.212 175.594 175.900 -0.157 0.000 1.044 30 Y CA -0.440 57.512 58.100 -0.246 0.000 1.085 30 Y CB 2.015 40.322 38.460 -0.256 0.000 1.194 30 Y HN 0.911 nan 8.280 nan 0.000 0.438 31 E N 5.588 125.927 120.200 0.232 0.000 2.234 31 E HA 0.763 5.113 4.350 -0.000 0.000 0.266 31 E C -1.175 175.616 176.600 0.318 0.000 0.877 31 E CA -0.836 55.756 56.400 0.320 0.000 0.758 31 E CB 1.452 31.477 29.700 0.541 0.000 1.170 31 E HN 0.716 nan 8.360 nan 0.000 0.415 32 M N 1.036 120.808 119.600 0.286 0.000 2.683 32 M HA 0.559 5.039 4.480 -0.000 0.000 0.274 32 M C -1.533 174.920 176.300 0.256 0.000 1.272 32 M CA -0.745 54.691 55.300 0.226 0.000 0.833 32 M CB 2.326 34.960 32.600 0.056 0.000 1.708 32 M HN 0.259 nan 8.290 nan 0.000 0.463 33 T N 1.765 116.435 114.554 0.193 0.000 2.809 33 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 33 T C -0.764 173.985 174.700 0.080 0.000 0.992 33 T CA -0.486 61.717 62.100 0.172 0.000 0.957 33 T CB 1.585 70.587 68.868 0.223 0.000 0.942 33 T HN 0.492 nan 8.240 nan 0.000 0.439 34 V N 2.525 122.484 119.914 0.075 0.000 2.483 34 V HA 0.595 4.715 4.120 -0.000 0.000 0.295 34 V C -0.017 176.079 176.094 0.003 0.000 1.035 34 V CA -0.851 61.477 62.300 0.047 0.000 0.896 34 V CB 1.622 33.497 31.823 0.087 0.000 0.986 34 V HN 1.062 nan 8.190 nan 0.000 0.447 35 C N 5.505 124.793 119.300 -0.021 0.000 2.441 35 C HA 0.840 5.300 4.460 -0.000 0.000 0.318 35 C C -0.636 174.305 174.990 -0.082 0.000 1.222 35 C CA -0.175 58.812 59.018 -0.051 0.000 1.474 35 C CB 0.781 28.495 27.740 -0.043 0.000 2.125 35 C HN 0.721 nan 8.230 nan 0.000 0.479 36 V N 7.543 127.374 119.914 -0.137 0.000 2.443 36 V HA 0.489 4.609 4.120 -0.000 0.000 0.293 36 V C -0.465 175.458 176.094 -0.285 0.000 1.021 36 V CA -0.279 61.889 62.300 -0.219 0.000 0.848 36 V CB 1.403 33.044 31.823 -0.303 0.000 0.998 36 V HN 0.788 nan 8.190 nan 0.000 0.424 37 L N 6.037 127.129 121.223 -0.218 0.000 2.341 37 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 37 L C -0.712 176.029 176.870 -0.215 0.000 1.005 37 L CA -0.465 54.243 54.840 -0.219 0.000 0.818 37 L CB 1.965 43.975 42.059 -0.080 0.000 1.259 37 L HN 0.408 nan 8.230 nan 0.000 0.418 38 L N 2.464 123.459 121.223 -0.381 0.000 2.330 38 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 38 L C -0.326 176.476 176.870 -0.113 0.000 1.013 38 L CA -0.603 54.037 54.840 -0.334 0.000 0.816 38 L CB 2.194 43.938 42.059 -0.525 0.000 1.287 38 L HN 0.598 nan 8.230 nan 0.000 0.435 39 E N -0.145 120.023 120.200 -0.054 0.000 2.343 39 E HA 0.762 5.112 4.350 -0.000 0.000 0.270 39 E C -0.483 176.118 176.600 0.003 0.000 0.895 39 E CA -0.473 55.955 56.400 0.046 0.000 0.767 39 E CB 2.850 32.617 29.700 0.112 0.000 1.248 39 E HN 0.770 nan 8.360 nan 0.000 0.440 40 G N 1.023 109.857 108.800 0.057 0.000 2.512 40 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.181 40 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.181 40 G C -1.313 173.672 174.900 0.142 0.000 1.173 40 G CA -0.787 44.345 45.100 0.053 0.000 0.988 40 G HN 0.440 nan 8.290 nan 0.000 0.485 41 E N 1.452 121.738 120.200 0.143 0.000 2.028 41 E HA 0.353 4.703 4.350 -0.000 0.000 0.275 41 E C 0.779 177.502 176.600 0.204 0.000 1.171 41 E CA -0.091 56.428 56.400 0.197 0.000 1.186 41 E CB 0.021 29.861 29.700 0.233 0.000 1.256 41 E HN 0.517 nan 8.360 nan 0.000 0.474 42 I N -2.470 118.207 120.570 0.180 0.000 4.147 42 I HA 0.218 4.388 4.170 -0.000 0.000 0.329 42 I C 0.807 177.061 176.117 0.229 0.000 1.424 42 I CA -0.280 61.131 61.300 0.185 0.000 1.127 42 I CB 0.436 38.545 38.000 0.183 0.000 1.128 42 I HN -0.038 nan 8.210 nan 0.000 0.417 43 E N 2.355 122.669 120.200 0.190 0.000 2.147 43 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 43 E C 2.235 178.962 176.600 0.212 0.000 1.005 43 E CA 2.912 59.423 56.400 0.185 0.000 0.810 43 E CB -0.604 29.147 29.700 0.085 0.000 0.736 43 E HN 0.745 nan 8.360 nan 0.000 0.460 44 T N -1.323 113.308 114.554 0.128 0.000 2.759 44 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 44 T C 2.015 176.738 174.700 0.038 0.000 1.042 44 T CA 1.570 63.714 62.100 0.072 0.000 1.140 44 T CB -0.707 68.185 68.868 0.039 0.000 0.864 44 T HN 0.258 nan 8.240 nan 0.000 0.455 45 S N 0.985 116.685 115.700 0.000 0.000 2.400 45 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 45 S C 1.780 176.240 174.600 -0.233 0.000 1.025 45 S CA 1.022 59.122 58.200 -0.168 0.000 0.993 45 S CB -0.957 62.045 63.200 -0.330 0.000 0.808 45 S HN 0.673 nan 8.310 nan 0.000 0.478 46 Y N 2.650 122.924 120.300 -0.043 0.000 2.201 46 Y HA 0.023 4.573 4.550 -0.000 0.000 0.292 46 Y C 3.412 179.299 175.900 -0.022 0.000 1.119 46 Y CA 1.271 59.352 58.100 -0.032 0.000 1.127 46 Y CB -1.194 37.253 38.460 -0.022 0.000 1.019 46 Y HN 0.482 nan 8.280 nan 0.000 0.514 47 T N -2.267 112.385 114.554 0.163 0.000 2.896 47 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 47 T C 1.447 176.171 174.700 0.041 0.000 1.050 47 T CA 1.028 63.178 62.100 0.084 0.000 1.140 47 T CB -0.009 68.901 68.868 0.070 0.000 0.877 47 T HN 0.004 nan 8.240 nan 0.000 0.457 48 K N 0.705 121.122 120.400 0.027 0.000 2.374 48 K HA 0.606 4.926 4.320 -0.000 0.000 0.202 48 K C 1.107 177.696 176.600 -0.017 0.000 1.040 48 K CA 0.506 56.796 56.287 0.005 0.000 1.085 48 K CB 0.599 33.103 32.500 0.007 0.000 0.873 48 K HN 0.488 nan 8.250 nan 0.000 0.539 49 A N 2.252 125.051 122.820 -0.036 0.000 2.872 49 A HA -0.199 4.121 4.320 -0.000 0.000 0.273 49 A C -0.127 177.416 177.584 -0.069 0.000 1.442 49 A CA 1.056 53.053 52.037 -0.067 0.000 0.801 49 A CB -2.182 16.787 19.000 -0.051 0.000 1.031 49 A HN 0.337 nan 8.150 nan 0.000 0.582 50 D N -0.005 120.358 120.400 -0.063 0.000 2.393 50 D HA 0.400 5.039 4.640 -0.000 0.000 0.232 50 D C 0.954 177.206 176.300 -0.080 0.000 1.192 50 D CA -0.319 53.648 54.000 -0.056 0.000 0.882 50 D CB 0.151 40.932 40.800 -0.032 0.000 1.038 50 D HN 0.231 nan 8.370 nan 0.000 0.499 51 N N 1.463 120.114 118.700 -0.082 0.000 2.515 51 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 51 N C 1.533 177.001 175.510 -0.069 0.000 1.109 51 N CA 0.346 53.339 53.050 -0.094 0.000 0.903 51 N CB 0.131 38.567 38.487 -0.085 0.000 0.969 51 N HN 0.478 nan 8.380 nan 0.000 0.450 52 S N -0.476 115.191 115.700 -0.055 0.000 2.423 52 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 52 S C 1.945 176.507 174.600 -0.063 0.000 1.014 52 S CA 1.007 59.177 58.200 -0.050 0.000 0.965 52 S CB -0.600 62.570 63.200 -0.049 0.000 0.785 52 S HN 0.162 nan 8.310 nan 0.000 0.495 53 V N -1.342 118.541 119.914 -0.052 0.000 3.406 53 V HA 0.362 4.482 4.120 -0.000 0.000 0.263 53 V C 0.700 176.887 176.094 0.155 0.000 1.172 53 V CA -0.200 62.100 62.300 -0.000 0.000 1.140 53 V CB -0.911 30.959 31.823 0.077 0.000 0.784 53 V HN 0.340 nan 8.190 nan 0.000 0.467 54 I N 2.519 123.086 120.570 -0.004 0.000 2.322 54 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 54 I C 0.105 176.227 176.117 0.008 0.000 1.060 54 I CA -0.317 60.937 61.300 -0.076 0.000 1.309 54 I CB 0.966 38.825 38.000 -0.235 0.000 1.415 54 I HN 0.000 nan 8.210 nan 0.000 0.492 55 V N 6.949 126.905 119.914 0.070 0.000 2.470 55 V HA 0.235 4.355 4.120 -0.000 0.000 0.276 55 V C 1.029 177.192 176.094 0.115 0.000 1.040 55 V CA -0.764 61.542 62.300 0.009 0.000 1.008 55 V CB 0.874 32.570 31.823 -0.213 0.000 0.990 55 V HN 0.860 nan 8.190 nan 0.000 0.477 56 A N 4.240 127.104 122.820 0.075 0.000 2.511 56 A HA 0.289 4.609 4.320 -0.000 0.000 0.242 56 A C 1.689 179.332 177.584 0.099 0.000 1.069 56 A CA 0.428 52.513 52.037 0.081 0.000 0.763 56 A CB 0.126 19.155 19.000 0.048 0.000 1.001 56 A HN 1.145 nan 8.150 nan 0.000 0.498 57 T N 0.101 114.723 114.554 0.114 0.000 2.699 57 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 57 T C 1.270 175.986 174.700 0.026 0.000 1.036 57 T CA 2.131 64.267 62.100 0.060 0.000 1.147 57 T CB -0.608 68.300 68.868 0.066 0.000 0.862 57 T HN 0.717 nan 8.240 nan 0.000 0.446 58 D N 1.050 121.474 120.400 0.039 0.000 2.158 58 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 58 D C 2.189 178.519 176.300 0.050 0.000 0.995 58 D CA 1.439 55.463 54.000 0.040 0.000 0.846 58 D CB -0.279 40.548 40.800 0.046 0.000 0.941 58 D HN 0.472 nan 8.370 nan 0.000 0.456 59 S N -0.812 114.928 115.700 0.066 0.000 2.406 59 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 59 S C 2.003 176.670 174.600 0.113 0.000 1.020 59 S CA 0.284 58.542 58.200 0.096 0.000 0.965 59 S CB -0.078 63.193 63.200 0.118 0.000 0.798 59 S HN 0.321 nan 8.310 nan 0.000 0.488 60 I N 1.752 122.374 120.570 0.086 0.000 2.315 60 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 60 I C 2.515 178.648 176.117 0.026 0.000 1.117 60 I CA 1.112 62.472 61.300 0.102 0.000 1.404 60 I CB -0.219 37.719 38.000 -0.103 0.000 1.071 60 I HN 0.242 nan 8.210 nan 0.000 0.419 61 K N 1.161 121.532 120.400 -0.050 0.000 2.002 61 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 61 K C 1.914 178.368 176.600 -0.245 0.000 1.048 61 K CA 1.818 57.993 56.287 -0.186 0.000 0.930 61 K CB -0.101 32.326 32.500 -0.123 0.000 0.714 61 K HN 0.266 nan 8.250 nan 0.000 0.438 62 N N 0.436 119.122 118.700 -0.023 0.000 2.104 62 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 62 N C 1.729 177.259 175.510 0.032 0.000 1.024 62 N CA 1.941 55.041 53.050 0.084 0.000 0.853 62 N CB -0.827 37.724 38.487 0.106 0.000 1.008 62 N HN 0.306 nan 8.380 nan 0.000 0.424 63 T N 1.780 116.337 114.554 0.006 0.000 2.759 63 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 63 T C 2.137 176.783 174.700 -0.091 0.000 1.042 63 T CA 0.756 62.814 62.100 -0.070 0.000 1.140 63 T CB -0.207 68.607 68.868 -0.090 0.000 0.864 63 T HN 0.205 nan 8.240 nan 0.000 0.455 64 I N -0.196 120.326 120.570 -0.080 0.000 2.179 64 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 64 I C 2.241 178.406 176.117 0.079 0.000 1.088 64 I CA 1.378 62.657 61.300 -0.036 0.000 1.357 64 I CB -0.419 37.499 38.000 -0.137 0.000 1.051 64 I HN 0.172 nan 8.210 nan 0.000 0.409 65 Y N 0.557 120.903 120.300 0.076 0.000 2.145 65 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 65 Y C 2.421 178.343 175.900 0.037 0.000 1.145 65 Y CA 1.045 59.178 58.100 0.056 0.000 1.148 65 Y CB -0.887 37.598 38.460 0.042 0.000 0.981 65 Y HN 0.079 nan 8.280 nan 0.000 0.507 66 I N -0.736 119.940 120.570 0.175 0.000 2.179 66 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 66 I C 2.188 178.331 176.117 0.045 0.000 1.088 66 I CA 1.805 63.151 61.300 0.077 0.000 1.357 66 I CB -0.547 37.467 38.000 0.022 0.000 1.051 66 I HN 0.162 nan 8.210 nan 0.000 0.409 67 T N 0.548 115.111 114.554 0.015 0.000 2.788 67 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 67 T C 1.983 176.805 174.700 0.204 0.000 1.044 67 T CA 1.383 63.499 62.100 0.027 0.000 1.139 67 T CB -0.330 68.487 68.868 -0.085 0.000 0.867 67 T HN 0.468 nan 8.240 nan 0.000 0.454 68 A N 1.536 124.518 122.820 0.270 0.000 1.930 68 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 68 A C 2.179 179.784 177.584 0.035 0.000 1.175 68 A CA 1.880 53.999 52.037 0.137 0.000 0.627 68 A CB -0.466 18.541 19.000 0.011 0.000 0.815 68 A HN 0.446 nan 8.150 nan 0.000 0.443 69 K N -0.098 120.339 120.400 0.062 0.000 2.097 69 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 69 K C 1.841 178.450 176.600 0.016 0.000 1.049 69 K CA 1.880 58.184 56.287 0.028 0.000 0.933 69 K CB -0.212 32.309 32.500 0.035 0.000 0.717 69 K HN 0.553 nan 8.250 nan 0.000 0.442 70 Q N -0.288 119.530 119.800 0.029 0.000 2.356 70 Q HA 0.167 4.507 4.340 -0.000 0.000 0.205 70 Q C -0.384 175.628 176.000 0.020 0.000 0.901 70 Q CA -0.037 55.776 55.803 0.017 0.000 0.938 70 Q CB 0.565 29.310 28.738 0.010 0.000 1.081 70 Q HN 0.272 nan 8.270 nan 0.000 0.517 71 N N 0.246 118.972 118.700 0.042 0.000 2.509 71 N HA 0.395 5.135 4.740 -0.000 0.000 0.280 71 N C -2.893 172.624 175.510 0.012 0.000 1.306 71 N CA -1.636 51.444 53.050 0.050 0.000 0.782 71 N CB 1.737 40.292 38.487 0.113 0.000 1.493 71 N HN -0.253 nan 8.380 nan 0.000 0.498 72 P HA 0.087 nan 4.420 nan 0.000 0.282 72 P C 1.034 178.253 177.300 -0.135 0.000 1.262 72 P CA -0.366 62.681 63.100 -0.089 0.000 0.773 72 P CB 0.722 32.387 31.700 -0.058 0.000 0.879 73 V N 0.448 120.125 119.914 -0.395 0.000 3.541 73 V HA 0.095 4.215 4.120 -0.000 0.000 0.267 73 V C 0.718 176.541 176.094 -0.451 0.000 1.213 73 V CA 0.849 62.758 62.300 -0.652 0.000 1.149 73 V CB -0.744 30.543 31.823 -0.894 0.000 0.822 73 V HN 0.562 nan 8.190 nan 0.000 0.462 74 T N 1.791 116.104 114.554 -0.402 0.000 2.876 74 T HA 0.613 4.963 4.350 -0.000 0.000 0.289 74 T C -3.009 171.611 174.700 -0.133 0.000 1.014 74 T CA -1.728 60.203 62.100 -0.281 0.000 0.986 74 T CB 2.111 70.754 68.868 -0.376 0.000 1.021 74 T HN 0.289 nan 8.240 nan 0.000 0.458 75 P HA 0.301 nan 4.420 nan 0.000 0.275 75 P C -2.090 175.139 177.300 -0.118 0.000 1.228 75 P CA -1.517 61.542 63.100 -0.068 0.000 0.786 75 P CB 0.609 32.327 31.700 0.030 0.000 0.927 76 P HA -0.206 nan 4.420 nan 0.000 0.218 76 P C 1.047 178.259 177.300 -0.146 0.000 1.146 76 P CA 1.593 64.645 63.100 -0.080 0.000 0.820 76 P CB 0.177 31.818 31.700 -0.099 0.000 0.778 77 E N -0.753 119.249 120.200 -0.330 0.000 2.106 77 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 77 E C 1.974 178.254 176.600 -0.533 0.000 0.984 77 E CA 0.596 56.643 56.400 -0.589 0.000 0.806 77 E CB -0.840 28.096 29.700 -1.273 0.000 0.750 77 E HN 0.131 nan 8.360 nan 0.000 0.458 78 L N -0.163 120.824 121.223 -0.394 0.000 2.007 78 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 78 L C 1.967 178.755 176.870 -0.137 0.000 1.073 78 L CA 1.584 56.291 54.840 -0.223 0.000 0.744 78 L CB -0.906 41.092 42.059 -0.102 0.000 0.898 78 L HN 0.138 nan 8.230 nan 0.000 0.435 79 F N 0.632 120.464 119.950 -0.196 0.000 2.120 79 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 79 F C 2.126 177.845 175.800 -0.135 0.000 1.095 79 F CA 1.879 59.786 58.000 -0.155 0.000 1.249 79 F CB -0.918 37.988 39.000 -0.157 0.000 0.995 79 F HN 0.166 nan 8.300 nan 0.000 0.480 80 G N -1.627 107.000 108.800 -0.288 0.000 2.448 80 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 80 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 80 G C 1.807 176.537 174.900 -0.283 0.000 1.135 80 G CA 0.755 45.658 45.100 -0.329 0.000 0.784 80 G HN 0.418 nan 8.290 nan 0.000 0.543 81 S N 0.188 115.735 115.700 -0.255 0.000 2.371 81 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 81 S C 2.285 176.778 174.600 -0.178 0.000 1.029 81 S CA 0.443 58.523 58.200 -0.199 0.000 0.978 81 S CB -0.148 62.919 63.200 -0.221 0.000 0.833 81 S HN 0.382 nan 8.310 nan 0.000 0.466 82 I N 0.906 121.345 120.570 -0.217 0.000 2.179 82 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 82 I C 2.303 178.292 176.117 -0.213 0.000 1.088 82 I CA 0.932 62.118 61.300 -0.191 0.000 1.357 82 I CB -0.348 37.544 38.000 -0.181 0.000 1.051 82 I HN 0.259 nan 8.210 nan 0.000 0.409 83 L N 1.234 122.242 121.223 -0.358 0.000 2.017 83 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 83 L C 2.382 179.240 176.870 -0.020 0.000 1.073 83 L CA 2.232 56.900 54.840 -0.285 0.000 0.745 83 L CB -1.126 40.652 42.059 -0.468 0.000 0.894 83 L HN 0.178 nan 8.230 nan 0.000 0.432 84 G N -2.128 106.648 108.800 -0.039 0.000 2.418 84 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 84 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 84 G C 1.476 176.415 174.900 0.065 0.000 1.158 84 G CA 1.151 46.276 45.100 0.043 0.000 0.771 84 G HN 0.415 nan 8.290 nan 0.000 0.545 85 T N -0.194 114.358 114.554 -0.003 0.000 2.746 85 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 85 T C 1.952 176.650 174.700 -0.003 0.000 1.039 85 T CA 1.595 63.689 62.100 -0.009 0.000 1.142 85 T CB -0.329 68.516 68.868 -0.039 0.000 0.866 85 T HN 0.621 nan 8.240 nan 0.000 0.444 86 H N 0.425 119.411 119.070 -0.140 0.000 2.252 86 H HA -0.157 4.399 4.556 -0.000 0.000 0.292 86 H C 1.874 177.073 175.328 -0.215 0.000 1.082 86 H CA 2.145 58.048 56.048 -0.241 0.000 1.229 86 H CB -0.561 28.953 29.762 -0.413 0.000 1.353 86 H HN 0.339 nan 8.280 nan 0.000 0.488 87 F N 0.674 120.710 119.950 0.142 0.000 2.091 87 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 87 F C 2.703 178.524 175.800 0.034 0.000 1.103 87 F CA 1.749 59.833 58.000 0.140 0.000 1.228 87 F CB -0.662 38.393 39.000 0.092 0.000 0.984 87 F HN 0.405 nan 8.300 nan 0.000 0.477 88 I N -2.101 118.549 120.570 0.134 0.000 2.493 88 I HA -0.139 4.031 4.170 -0.000 0.000 0.254 88 I C 1.858 177.970 176.117 -0.009 0.000 1.160 88 I CA 1.539 62.868 61.300 0.049 0.000 1.445 88 I CB -0.584 37.434 38.000 0.030 0.000 1.086 88 I HN 0.171 nan 8.210 nan 0.000 0.433 89 E N 1.466 121.616 120.200 -0.083 0.000 2.086 89 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 89 E C 2.003 178.467 176.600 -0.227 0.000 0.975 89 E CA 0.754 57.073 56.400 -0.136 0.000 0.813 89 E CB 0.067 29.677 29.700 -0.149 0.000 0.768 89 E HN 0.344 nan 8.360 nan 0.000 0.457 90 K N 0.172 120.325 120.400 -0.411 0.000 2.148 90 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 90 K C -0.318 175.902 176.600 -0.633 0.000 1.050 90 K CA 0.975 56.876 56.287 -0.642 0.000 0.942 90 K CB 0.108 31.965 32.500 -1.071 0.000 0.724 90 K HN 0.013 nan 8.250 nan 0.000 0.446 91 Y N 0.901 121.163 120.300 -0.064 0.000 2.376 91 Y HA 0.303 4.853 4.550 -0.000 0.000 0.326 91 Y C 0.420 176.340 175.900 0.033 0.000 0.970 91 Y CA -1.109 57.017 58.100 0.043 0.000 1.248 91 Y CB 1.278 39.786 38.460 0.080 0.000 1.117 91 Y HN -0.035 nan 8.280 nan 0.000 0.476 92 N N 1.254 120.071 118.700 0.195 0.000 2.192 92 N HA -0.227 4.513 4.740 -0.000 0.000 0.188 92 N C 1.543 177.113 175.510 0.099 0.000 1.013 92 N CA 1.763 54.894 53.050 0.135 0.000 0.863 92 N CB -0.221 38.337 38.487 0.117 0.000 0.990 92 N HN 0.778 nan 8.380 nan 0.000 0.430 93 H N -0.565 118.466 119.070 -0.066 0.000 2.539 93 H HA 0.167 4.723 4.556 -0.000 0.000 0.267 93 H C 0.045 175.094 175.328 -0.465 0.000 0.982 93 H CA -0.170 55.760 56.048 -0.198 0.000 1.146 93 H CB 0.074 29.821 29.762 -0.025 0.000 1.382 93 H HN -0.013 nan 8.280 nan 0.000 0.577 94 I N 3.150 123.333 120.570 -0.645 0.000 2.304 94 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 94 I C 0.535 176.380 176.117 -0.454 0.000 1.018 94 I CA -0.568 60.422 61.300 -0.517 0.000 1.260 94 I CB 0.975 38.805 38.000 -0.284 0.000 1.390 94 I HN 0.288 nan 8.210 nan 0.000 0.475 95 H N 4.431 123.481 119.070 -0.034 0.000 2.740 95 H HA 0.494 5.050 4.556 -0.000 0.000 0.265 95 H C 0.346 175.646 175.328 -0.045 0.000 0.978 95 H CA 0.052 56.090 56.048 -0.017 0.000 1.198 95 H CB 1.304 31.069 29.762 0.004 0.000 1.467 95 H HN 0.609 nan 8.280 nan 0.000 0.511 96 A N 0.988 123.796 122.820 -0.020 0.000 2.427 96 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 96 A C -0.960 176.418 177.584 -0.342 0.000 1.036 96 A CA -0.287 51.653 52.037 -0.163 0.000 0.701 96 A CB 1.376 20.307 19.000 -0.114 0.000 1.250 96 A HN 0.210 nan 8.150 nan 0.000 0.412 97 A N 2.477 125.042 122.820 -0.424 0.000 2.343 97 A HA 0.758 5.078 4.320 -0.000 0.000 0.316 97 A C -0.983 176.256 177.584 -0.574 0.000 1.104 97 A CA -0.547 51.244 52.037 -0.411 0.000 0.768 97 A CB 0.723 19.636 19.000 -0.145 0.000 1.213 97 A HN 0.826 nan 8.150 nan 0.000 0.456 98 H N 2.072 121.065 119.070 -0.127 0.000 2.638 98 H HA 0.450 5.006 4.556 -0.000 0.000 0.317 98 H C -1.118 174.137 175.328 -0.123 0.000 1.006 98 H CA -0.410 55.575 56.048 -0.105 0.000 1.222 98 H CB 1.421 31.124 29.762 -0.098 0.000 1.419 98 H HN 0.325 nan 8.280 nan 0.000 0.489 99 V N 3.939 123.843 119.914 -0.018 0.000 2.409 99 V HA 0.182 4.302 4.120 -0.000 0.000 0.291 99 V C 0.208 176.277 176.094 -0.042 0.000 1.020 99 V CA -0.844 61.422 62.300 -0.056 0.000 0.848 99 V CB 1.641 33.408 31.823 -0.092 0.000 0.990 99 V HN 0.651 nan 8.190 nan 0.000 0.430 100 N N 4.439 123.115 118.700 -0.041 0.000 2.372 100 N HA 0.663 5.403 4.740 -0.000 0.000 0.285 100 N C -1.201 174.290 175.510 -0.032 0.000 1.008 100 N CA -0.448 52.578 53.050 -0.041 0.000 0.880 100 N CB 1.212 39.674 38.487 -0.041 0.000 1.239 100 N HN 0.651 nan 8.380 nan 0.000 0.484 101 I N 3.087 123.633 120.570 -0.039 0.000 2.436 101 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 101 I C -0.727 175.345 176.117 -0.075 0.000 1.010 101 I CA -1.182 60.102 61.300 -0.026 0.000 1.098 101 I CB 1.960 39.966 38.000 0.009 0.000 1.266 101 I HN 0.175 nan 8.210 nan 0.000 0.434 102 V N 5.158 125.012 119.914 -0.100 0.000 2.347 102 V HA 0.280 4.400 4.120 -0.000 0.000 0.280 102 V C -0.121 175.770 176.094 -0.338 0.000 1.021 102 V CA -0.516 61.658 62.300 -0.210 0.000 0.847 102 V CB 1.357 33.045 31.823 -0.225 0.000 0.990 102 V HN 0.810 nan 8.190 nan 0.000 0.444 103 C N 4.681 123.793 119.300 -0.313 0.000 2.369 103 C HA 0.563 5.023 4.460 -0.000 0.000 0.358 103 C C 0.319 175.064 174.990 -0.409 0.000 1.274 103 C CA -0.778 58.066 59.018 -0.290 0.000 1.935 103 C CB -0.536 27.097 27.740 -0.178 0.000 2.431 103 C HN 0.875 nan 8.230 nan 0.000 0.545 104 H N 0.502 119.524 119.070 -0.080 0.000 2.463 104 H HA 0.455 5.011 4.556 -0.000 0.000 0.332 104 H C 0.047 175.226 175.328 -0.248 0.000 1.127 104 H CA -0.352 55.596 56.048 -0.167 0.000 1.238 104 H CB 0.696 30.343 29.762 -0.191 0.000 1.478 104 H HN 0.498 nan 8.280 nan 0.000 0.499 105 R N 2.160 122.554 120.500 -0.177 0.000 2.298 105 R HA 0.103 4.443 4.340 -0.000 0.000 0.310 105 R C -1.007 175.052 176.300 -0.401 0.000 1.068 105 R CA 0.018 56.004 56.100 -0.189 0.000 0.957 105 R CB 0.581 30.829 30.300 -0.087 0.000 1.003 105 R HN 0.617 nan 8.270 nan 0.000 0.454 106 W N 2.268 123.578 121.300 0.017 0.000 2.466 106 W HA 0.223 4.883 4.660 -0.000 0.000 0.303 106 W C -0.479 176.119 176.519 0.132 0.000 0.999 106 W CA -0.595 56.773 57.345 0.038 0.000 1.437 106 W CB 2.062 31.424 29.460 -0.163 0.000 1.274 106 W HN 0.380 nan 8.180 nan 0.000 0.417 107 T N 3.520 118.315 114.554 0.402 0.000 2.837 107 T HA 0.290 4.640 4.350 -0.000 0.000 0.285 107 T C 0.186 175.096 174.700 0.349 0.000 0.984 107 T CA -0.706 61.581 62.100 0.312 0.000 1.049 107 T CB 1.009 69.984 68.868 0.178 0.000 0.947 107 T HN 0.256 nan 8.240 nan 0.000 0.472 108 R N 3.323 123.977 120.500 0.256 0.000 2.570 108 R HA 0.158 4.498 4.340 -0.000 0.000 0.277 108 R C 0.242 176.508 176.300 -0.058 0.000 1.039 108 R CA 0.023 56.100 56.100 -0.039 0.000 1.065 108 R CB 0.272 30.547 30.300 -0.043 0.000 0.964 108 R HN 0.616 nan 8.270 nan 0.000 0.428 109 M N 2.793 122.296 119.600 -0.162 0.000 2.243 109 M HA 0.022 4.502 4.480 -0.000 0.000 0.341 109 M C -0.549 175.718 176.300 -0.055 0.000 1.130 109 M CA 0.604 55.850 55.300 -0.091 0.000 1.162 109 M CB 0.882 33.389 32.600 -0.155 0.000 1.497 109 M HN 0.531 nan 8.290 nan 0.000 0.456 110 D N 2.827 123.211 120.400 -0.026 0.000 2.453 110 D HA 0.375 5.014 4.640 -0.000 0.000 0.238 110 D C -1.029 175.264 176.300 -0.011 0.000 1.088 110 D CA -0.201 53.793 54.000 -0.011 0.000 0.854 110 D CB 0.931 41.731 40.800 -0.000 0.000 1.076 110 D HN 0.233 nan 8.370 nan 0.000 0.533 111 I N 2.575 123.144 120.570 -0.002 0.000 2.330 111 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 111 I C 0.042 176.162 176.117 0.005 0.000 1.001 111 I CA -0.446 60.853 61.300 -0.002 0.000 1.193 111 I CB 1.429 39.434 38.000 0.009 0.000 1.345 111 I HN 0.410 nan 8.210 nan 0.000 0.461 112 D N 5.049 125.449 120.400 0.001 0.000 2.800 112 D HA -0.161 4.479 4.640 -0.000 0.000 0.232 112 D C 1.222 177.523 176.300 0.001 0.000 1.137 112 D CA 1.521 55.522 54.000 0.002 0.000 0.718 112 D CB -1.058 39.744 40.800 0.003 0.000 1.084 112 D HN 1.132 nan 8.370 nan 0.000 0.432 113 G N 0.091 108.892 108.800 0.001 0.000 2.203 113 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 113 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 113 G C 0.119 175.018 174.900 -0.001 0.000 1.012 113 G CA 1.060 46.161 45.100 0.002 0.000 0.749 113 G HN 0.722 nan 8.290 nan 0.000 0.512 114 K N -0.909 119.490 120.400 -0.003 0.000 2.482 114 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 114 K C -3.432 173.160 176.600 -0.014 0.000 0.936 114 K CA -2.565 53.716 56.287 -0.010 0.000 0.791 114 K CB 2.887 35.378 32.500 -0.016 0.000 1.213 114 K HN -0.064 nan 8.250 nan 0.000 0.428 115 P HA -0.013 nan 4.420 nan 0.000 0.271 115 P C -0.872 176.389 177.300 -0.066 0.000 1.233 115 P CA 0.034 63.114 63.100 -0.033 0.000 0.764 115 P CB 0.258 31.942 31.700 -0.027 0.000 0.825 116 H N 6.933 125.899 119.070 -0.172 0.000 2.764 116 H HA 0.050 4.606 4.556 -0.000 0.000 0.341 116 H C -1.238 173.925 175.328 -0.274 0.000 1.072 116 H CA -1.338 54.564 56.048 -0.243 0.000 1.444 116 H CB 1.062 30.636 29.762 -0.312 0.000 1.458 116 H HN 0.323 nan 8.280 nan 0.000 0.572 117 P HA -0.096 nan 4.420 nan 0.000 0.221 117 P C 0.435 177.745 177.300 0.017 0.000 1.150 117 P CA 1.456 64.444 63.100 -0.186 0.000 0.800 117 P CB 0.330 31.936 31.700 -0.157 0.000 0.787 118 H N -3.774 115.344 119.070 0.080 0.000 3.043 118 H HA 0.485 5.041 4.556 -0.000 0.000 0.244 118 H C -0.828 174.492 175.328 -0.013 0.000 1.199 118 H CA -0.377 55.744 56.048 0.122 0.000 0.956 118 H CB -0.011 29.853 29.762 0.170 0.000 2.305 118 H HN -0.199 nan 8.280 nan 0.000 0.665 119 S N 1.127 116.556 115.700 -0.452 0.000 2.502 119 S HA 0.609 5.079 4.470 -0.000 0.000 0.304 119 S C -1.148 172.962 174.600 -0.816 0.000 1.097 119 S CA -0.428 57.472 58.200 -0.499 0.000 1.045 119 S CB 1.080 63.875 63.200 -0.675 0.000 1.019 119 S HN 0.278 nan 8.310 nan 0.000 0.481 120 F N 2.026 121.970 119.950 -0.010 0.000 2.588 120 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 120 F C -0.155 175.786 175.800 0.236 0.000 1.069 120 F CA -0.905 57.163 58.000 0.113 0.000 0.931 120 F CB 1.335 40.408 39.000 0.121 0.000 1.260 120 F HN 0.383 nan 8.300 nan 0.000 0.465 121 I N 1.569 122.430 120.570 0.486 0.000 2.582 121 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 121 I C -0.603 175.714 176.117 0.334 0.000 1.066 121 I CA -1.063 60.471 61.300 0.390 0.000 1.053 121 I CB 1.709 39.818 38.000 0.182 0.000 1.241 121 I HN 0.677 nan 8.210 nan 0.000 0.421 122 R N 5.581 126.170 120.500 0.149 0.000 2.609 122 R HA 0.084 4.424 4.340 -0.000 0.000 0.271 122 R C 0.708 176.978 176.300 -0.051 0.000 1.403 122 R CA -0.028 55.966 56.100 -0.178 0.000 1.138 122 R CB -0.033 30.012 30.300 -0.424 0.000 1.142 122 R HN 0.717 nan 8.270 nan 0.000 0.559 123 D N 0.862 121.261 120.400 -0.002 0.000 2.312 123 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 123 D C -0.178 176.126 176.300 0.006 0.000 0.964 123 D CA 0.401 54.415 54.000 0.023 0.000 0.877 123 D CB 0.295 41.127 40.800 0.054 0.000 0.924 123 D HN 0.302 nan 8.370 nan 0.000 0.515 124 S N -1.337 114.352 115.700 -0.018 0.000 2.552 124 S HA 0.240 4.710 4.470 -0.000 0.000 0.272 124 S C -0.716 173.865 174.600 -0.032 0.000 1.150 124 S CA -0.557 57.636 58.200 -0.012 0.000 0.849 124 S CB 1.708 64.918 63.200 0.016 0.000 1.113 124 S HN -0.166 nan 8.310 nan 0.000 0.458 125 E N 1.622 121.810 120.200 -0.021 0.000 2.476 125 E HA 0.169 4.519 4.350 -0.000 0.000 0.191 125 E C 0.364 176.963 176.600 -0.000 0.000 1.064 125 E CA 0.116 56.505 56.400 -0.017 0.000 0.866 125 E CB 0.059 29.752 29.700 -0.012 0.000 0.952 125 E HN 0.636 nan 8.360 nan 0.000 0.492 126 E N 1.221 121.427 120.200 0.011 0.000 2.384 126 E HA -0.001 4.349 4.350 -0.000 0.000 0.266 126 E C -0.403 176.217 176.600 0.033 0.000 1.012 126 E CA -0.003 56.418 56.400 0.035 0.000 0.901 126 E CB 0.472 30.212 29.700 0.067 0.000 0.967 126 E HN -0.239 nan 8.360 nan 0.000 0.435 127 K N 3.317 123.735 120.400 0.030 0.000 2.208 127 K HA 0.377 4.697 4.320 -0.000 0.000 0.247 127 K C -0.480 176.147 176.600 0.044 0.000 0.953 127 K CA -0.787 55.487 56.287 -0.020 0.000 0.837 127 K CB 1.696 34.152 32.500 -0.073 0.000 1.131 127 K HN 0.503 nan 8.250 nan 0.000 0.431 128 R N 1.858 122.337 120.500 -0.036 0.000 2.343 128 R HA 0.337 4.677 4.340 -0.000 0.000 0.320 128 R C -0.953 175.280 176.300 -0.112 0.000 0.956 128 R CA -0.258 55.818 56.100 -0.040 0.000 0.836 128 R CB 0.578 30.714 30.300 -0.274 0.000 1.151 128 R HN 0.714 nan 8.270 nan 0.000 0.450 129 N N 1.675 120.319 118.700 -0.093 0.000 2.453 129 N HA 0.597 5.337 4.740 -0.000 0.000 0.290 129 N C -1.508 173.915 175.510 -0.146 0.000 1.250 129 N CA -0.893 52.082 53.050 -0.125 0.000 0.815 129 N CB 2.488 40.906 38.487 -0.116 0.000 1.381 129 N HN 0.332 nan 8.380 nan 0.000 0.510 130 V N -2.443 117.395 119.914 -0.128 0.000 3.012 130 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 130 V C -1.439 174.597 176.094 -0.097 0.000 1.166 130 V CA -0.826 61.398 62.300 -0.128 0.000 0.974 130 V CB 1.770 33.515 31.823 -0.129 0.000 1.040 130 V HN 0.759 nan 8.190 nan 0.000 0.428 131 Q N 2.152 121.903 119.800 -0.082 0.000 2.327 131 Q HA 0.764 5.103 4.340 -0.000 0.000 0.270 131 Q C -1.945 174.040 176.000 -0.025 0.000 1.022 131 Q CA -0.599 55.174 55.803 -0.049 0.000 0.773 131 Q CB 2.262 30.973 28.738 -0.044 0.000 1.251 131 Q HN 0.861 nan 8.270 nan 0.000 0.457 132 V N 4.197 124.095 119.914 -0.026 0.000 2.409 132 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 132 V C -0.818 175.281 176.094 0.009 0.000 1.020 132 V CA -0.729 61.559 62.300 -0.021 0.000 0.848 132 V CB 1.818 33.593 31.823 -0.080 0.000 0.990 132 V HN 0.780 nan 8.190 nan 0.000 0.430 133 D N 3.963 124.388 120.400 0.041 0.000 2.414 133 D HA 0.362 5.002 4.640 -0.000 0.000 0.232 133 D C -0.623 175.672 176.300 -0.007 0.000 1.070 133 D CA -0.138 53.891 54.000 0.047 0.000 0.839 133 D CB 2.427 43.312 40.800 0.142 0.000 1.079 133 D HN 0.260 nan 8.370 nan 0.000 0.521 134 V N 2.919 122.784 119.914 -0.082 0.000 2.333 134 V HA 0.245 4.365 4.120 -0.000 0.000 0.274 134 V C 0.337 176.390 176.094 -0.068 0.000 1.028 134 V CA -0.640 61.628 62.300 -0.053 0.000 0.851 134 V CB 1.510 33.303 31.823 -0.050 0.000 1.000 134 V HN 0.226 nan 8.190 nan 0.000 0.456 135 V N 3.991 123.896 119.914 -0.015 0.000 2.495 135 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 135 V C 0.362 176.471 176.094 0.026 0.000 1.031 135 V CA -0.792 61.508 62.300 0.001 0.000 0.871 135 V CB 1.888 33.725 31.823 0.023 0.000 0.988 135 V HN 0.909 nan 8.190 nan 0.000 0.432 136 E N 2.755 122.983 120.200 0.047 0.000 2.498 136 E HA 0.301 4.651 4.350 -0.000 0.000 0.252 136 E C 1.261 177.883 176.600 0.036 0.000 1.025 136 E CA 1.182 57.618 56.400 0.059 0.000 0.938 136 E CB 0.223 29.998 29.700 0.125 0.000 0.947 136 E HN 1.012 nan 8.360 nan 0.000 0.478 137 G N 5.106 113.924 108.800 0.030 0.000 2.527 137 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 137 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 137 G C 0.904 175.819 174.900 0.025 0.000 1.177 137 G CA 0.323 45.436 45.100 0.022 0.000 0.695 137 G HN 0.590 nan 8.290 nan 0.000 0.517 138 K N 2.012 122.428 120.400 0.027 0.000 2.555 138 K HA 0.386 4.706 4.320 -0.000 0.000 0.193 138 K C 1.498 178.124 176.600 0.044 0.000 1.032 138 K CA 0.750 57.056 56.287 0.032 0.000 1.004 138 K CB 0.001 32.520 32.500 0.031 0.000 0.804 138 K HN 1.622 nan 8.250 nan 0.000 0.496 139 G N 1.854 110.684 108.800 0.050 0.000 2.681 139 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 139 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 139 G C -0.634 174.315 174.900 0.082 0.000 1.353 139 G CA -0.813 44.331 45.100 0.073 0.000 0.872 139 G HN 0.166 nan 8.290 nan 0.000 0.557 140 I N 1.112 121.762 120.570 0.133 0.000 2.328 140 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 140 I C -0.844 175.402 176.117 0.215 0.000 1.012 140 I CA -0.584 60.801 61.300 0.142 0.000 1.195 140 I CB 1.600 39.673 38.000 0.123 0.000 1.350 140 I HN 0.267 nan 8.210 nan 0.000 0.464 141 D N 7.704 128.191 120.400 0.146 0.000 2.313 141 D HA 0.483 5.123 4.640 -0.000 0.000 0.239 141 D C -0.313 176.085 176.300 0.164 0.000 1.142 141 D CA 0.091 54.184 54.000 0.156 0.000 0.847 141 D CB 1.510 42.373 40.800 0.104 0.000 1.082 141 D HN 0.294 nan 8.370 nan 0.000 0.480 142 I N 2.608 123.333 120.570 0.258 0.000 2.389 142 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 142 I C 0.194 176.499 176.117 0.313 0.000 0.999 142 I CA -0.677 60.773 61.300 0.250 0.000 1.129 142 I CB 1.403 39.538 38.000 0.226 0.000 1.288 142 I HN -0.114 nan 8.210 nan 0.000 0.444 143 K N 4.494 124.969 120.400 0.125 0.000 2.307 143 K HA 0.525 4.845 4.320 -0.000 0.000 0.263 143 K C -0.782 175.737 176.600 -0.134 0.000 0.973 143 K CA -0.383 55.904 56.287 0.001 0.000 0.846 143 K CB 1.790 34.256 32.500 -0.056 0.000 1.100 143 K HN 0.498 nan 8.250 nan 0.000 0.438 144 S N 0.956 116.430 115.700 -0.376 0.000 2.608 144 S HA 0.607 5.077 4.470 -0.000 0.000 0.291 144 S C -0.658 173.234 174.600 -1.179 0.000 1.146 144 S CA -0.816 56.964 58.200 -0.699 0.000 1.043 144 S CB 1.518 64.287 63.200 -0.718 0.000 1.037 144 S HN 0.708 nan 8.310 nan 0.000 0.520 145 S N 0.540 115.725 115.700 -0.859 0.000 2.587 145 S HA 0.709 5.179 4.470 -0.000 0.000 0.269 145 S C -1.668 172.868 174.600 -0.108 0.000 1.154 145 S CA -1.092 56.730 58.200 -0.630 0.000 0.824 145 S CB 0.471 63.466 63.200 -0.342 0.000 1.118 145 S HN 0.702 nan 8.310 nan 0.000 0.462 146 L N -0.185 121.100 121.223 0.103 0.000 2.362 146 L HA 1.027 5.367 4.340 -0.000 0.000 0.271 146 L C -0.333 176.588 176.870 0.085 0.000 1.002 146 L CA -0.510 54.459 54.840 0.215 0.000 0.818 146 L CB 1.718 43.988 42.059 0.352 0.000 1.298 146 L HN 1.065 nan 8.230 nan 0.000 0.420 147 S N -0.326 115.414 115.700 0.067 0.000 2.607 147 S HA 0.806 5.276 4.470 -0.000 0.000 0.273 147 S C 0.428 175.041 174.600 0.022 0.000 1.148 147 S CA -0.302 57.911 58.200 0.023 0.000 0.833 147 S CB 1.132 64.328 63.200 -0.008 0.000 1.130 147 S HN 2.223 nan 8.310 nan 0.000 0.470 148 G N -0.216 108.586 108.800 0.004 0.000 2.198 148 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 148 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 148 G C -0.336 174.562 174.900 -0.004 0.000 1.025 148 G CA 0.364 45.463 45.100 -0.002 0.000 0.769 148 G HN 1.350 nan 8.290 nan 0.000 0.507 149 L N 1.835 123.053 121.223 -0.009 0.000 2.261 149 L HA 0.710 5.050 4.340 -0.000 0.000 0.289 149 L C 0.220 177.044 176.870 -0.076 0.000 1.059 149 L CA -0.262 54.561 54.840 -0.028 0.000 0.816 149 L CB 1.022 43.068 42.059 -0.022 0.000 1.191 149 L HN 0.073 nan 8.230 nan 0.000 0.431 150 T N 5.727 120.234 114.554 -0.078 0.000 2.758 150 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 150 T C -0.348 174.269 174.700 -0.138 0.000 0.981 150 T CA -0.362 61.678 62.100 -0.100 0.000 0.965 150 T CB 1.131 69.966 68.868 -0.054 0.000 0.927 150 T HN 0.555 nan 8.240 nan 0.000 0.448 151 V N 2.105 121.880 119.914 -0.232 0.000 3.102 151 V HA 0.932 5.052 4.120 -0.000 0.000 0.312 151 V C -1.070 174.917 176.094 -0.177 0.000 1.135 151 V CA -1.216 60.907 62.300 -0.293 0.000 1.022 151 V CB 2.145 33.530 31.823 -0.730 0.000 1.056 151 V HN 0.850 nan 8.190 nan 0.000 0.436 152 L N 1.890 123.122 121.223 0.016 0.000 2.549 152 L HA 0.709 5.049 4.340 -0.000 0.000 0.259 152 L C -1.184 175.803 176.870 0.194 0.000 0.934 152 L CA -0.575 54.324 54.840 0.098 0.000 0.865 152 L CB 2.103 44.115 42.059 -0.078 0.000 1.352 152 L HN 1.053 nan 8.230 nan 0.000 0.410 153 K N 1.555 122.035 120.400 0.133 0.000 2.376 153 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 153 K C 0.054 176.582 176.600 -0.120 0.000 0.939 153 K CA -0.191 56.074 56.287 -0.037 0.000 0.809 153 K CB 1.908 34.269 32.500 -0.232 0.000 1.121 153 K HN 0.564 nan 8.250 nan 0.000 0.425 154 S N 1.279 116.908 115.700 -0.119 0.000 2.522 154 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 154 S C 0.692 175.223 174.600 -0.115 0.000 0.986 154 S CA 0.584 58.691 58.200 -0.155 0.000 0.929 154 S CB -0.062 63.068 63.200 -0.118 0.000 0.769 154 S HN 0.784 nan 8.310 nan 0.000 0.529 155 T N 0.201 114.703 114.554 -0.087 0.000 2.661 155 T HA 0.444 4.794 4.350 -0.000 0.000 0.305 155 T C -1.572 173.092 174.700 -0.060 0.000 1.441 155 T CA -0.414 61.659 62.100 -0.045 0.000 0.999 155 T CB 0.523 69.389 68.868 -0.005 0.000 1.650 155 T HN 0.053 nan 8.240 nan 0.000 0.489 156 N N 0.297 118.986 118.700 -0.018 0.000 2.783 156 N HA -0.109 4.631 4.740 -0.000 0.000 0.247 156 N C -1.179 174.297 175.510 -0.056 0.000 1.089 156 N CA 1.366 54.401 53.050 -0.027 0.000 0.690 156 N CB -1.271 37.180 38.487 -0.061 0.000 0.991 156 N HN 0.668 nan 8.380 nan 0.000 0.552 157 S N -0.591 115.097 115.700 -0.019 0.000 2.546 157 S HA 0.732 5.202 4.470 -0.000 0.000 0.272 157 S C -0.988 173.637 174.600 0.040 0.000 1.140 157 S CA -0.543 57.640 58.200 -0.028 0.000 0.920 157 S CB 1.354 64.513 63.200 -0.070 0.000 1.083 157 S HN 0.230 nan 8.310 nan 0.000 0.476 158 Q N 1.583 121.407 119.800 0.040 0.000 2.587 158 Q HA 0.741 5.081 4.340 -0.000 0.000 0.293 158 Q C -1.847 174.189 176.000 0.060 0.000 1.083 158 Q CA -0.798 55.040 55.803 0.059 0.000 0.792 158 Q CB 2.097 30.888 28.738 0.089 0.000 1.484 158 Q HN 0.569 nan 8.270 nan 0.000 0.446 159 F N 2.296 122.129 119.950 -0.195 0.000 3.240 159 F HA 0.484 5.011 4.527 -0.000 0.000 0.370 159 F C -2.179 173.573 175.800 -0.081 0.000 1.271 159 F CA -0.436 57.435 58.000 -0.215 0.000 1.224 159 F CB 0.850 39.792 39.000 -0.097 0.000 1.624 159 F HN 0.627 nan 8.300 nan 0.000 0.658 160 W N 3.027 124.054 121.300 -0.456 0.000 3.018 160 W HA 0.617 5.277 4.660 -0.000 0.000 0.352 160 W C 0.393 176.613 176.519 -0.498 0.000 1.230 160 W CA -1.376 55.604 57.345 -0.607 0.000 1.162 160 W CB 1.040 29.962 29.460 -0.896 0.000 1.483 160 W HN 1.194 nan 8.180 nan 0.000 0.584 161 G N 0.598 109.321 108.800 -0.128 0.000 2.162 161 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 161 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 161 G C -0.278 174.479 174.900 -0.239 0.000 0.976 161 G CA 0.425 45.498 45.100 -0.046 0.000 0.655 161 G HN 0.872 nan 8.290 nan 0.000 0.533 162 F N -0.695 119.073 119.950 -0.304 0.000 2.378 162 F HA 0.744 5.271 4.527 -0.000 0.000 0.319 162 F C 0.875 176.617 175.800 -0.097 0.000 1.155 162 F CA -1.767 56.090 58.000 -0.238 0.000 1.157 162 F CB 0.530 39.311 39.000 -0.366 0.000 1.252 162 F HN 0.122 nan 8.300 nan 0.000 0.550 163 L N 2.437 123.772 121.223 0.186 0.000 2.490 163 L HA 0.281 4.620 4.340 -0.000 0.000 0.274 163 L C -0.354 176.612 176.870 0.160 0.000 1.201 163 L CA 0.090 55.000 54.840 0.117 0.000 0.869 163 L CB 0.232 42.359 42.059 0.114 0.000 1.123 163 L HN 0.718 nan 8.230 nan 0.000 0.484 164 R N 4.046 124.591 120.500 0.074 0.000 2.534 164 R HA 0.491 4.831 4.340 -0.000 0.000 0.301 164 R C -1.409 174.938 176.300 0.078 0.000 0.961 164 R CA -0.770 55.380 56.100 0.084 0.000 0.871 164 R CB 1.803 32.105 30.300 0.004 0.000 1.170 164 R HN 0.782 nan 8.270 nan 0.000 0.446 165 D N 0.146 120.607 120.400 0.102 0.000 3.103 165 D HA -0.070 4.570 4.640 -0.000 0.000 0.337 165 D C 0.438 176.771 176.300 0.056 0.000 1.356 165 D CA -0.648 53.403 54.000 0.086 0.000 0.951 165 D CB 0.060 40.939 40.800 0.131 0.000 1.438 165 D HN 0.397 nan 8.370 nan 0.000 0.562 166 E N -0.449 119.744 120.200 -0.012 0.000 2.515 166 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 166 E C 0.284 176.701 176.600 -0.306 0.000 1.071 166 E CA 0.849 57.144 56.400 -0.175 0.000 0.880 166 E CB -0.489 29.045 29.700 -0.276 0.000 0.828 166 E HN 0.560 nan 8.360 nan 0.000 0.540 167 Y N 0.896 121.216 120.300 0.035 0.000 2.467 167 Y HA 0.217 4.767 4.550 -0.000 0.000 0.250 167 Y C 0.519 176.445 175.900 0.042 0.000 1.155 167 Y CA 0.006 58.126 58.100 0.033 0.000 1.249 167 Y CB 0.895 39.373 38.460 0.030 0.000 1.146 167 Y HN -0.150 nan 8.280 nan 0.000 0.524 168 T N 0.196 114.844 114.554 0.156 0.000 2.767 168 T HA 0.242 4.592 4.350 -0.000 0.000 0.288 168 T C 1.065 175.831 174.700 0.110 0.000 0.963 168 T CA 0.008 62.198 62.100 0.151 0.000 1.019 168 T CB 1.244 70.225 68.868 0.188 0.000 0.923 168 T HN 0.353 nan 8.240 nan 0.000 0.468 169 T N 0.397 115.011 114.554 0.101 0.000 2.958 169 T HA 0.237 4.587 4.350 -0.000 0.000 0.256 169 T C 0.507 175.259 174.700 0.088 0.000 0.983 169 T CA -0.438 61.705 62.100 0.071 0.000 0.924 169 T CB -0.053 68.837 68.868 0.037 0.000 1.136 169 T HN 0.298 nan 8.240 nan 0.000 0.506 170 L N 2.832 124.127 121.223 0.120 0.000 2.455 170 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 170 L C -0.068 176.963 176.870 0.269 0.000 1.174 170 L CA 0.066 54.987 54.840 0.134 0.000 0.869 170 L CB 0.300 42.383 42.059 0.040 0.000 1.130 170 L HN 0.083 nan 8.230 nan 0.000 0.474 171 K N 4.106 124.629 120.400 0.204 0.000 2.144 171 K HA 0.276 4.596 4.320 -0.000 0.000 0.270 171 K C -0.301 176.479 176.600 0.299 0.000 1.005 171 K CA -0.493 55.923 56.287 0.215 0.000 0.932 171 K CB 0.671 33.259 32.500 0.147 0.000 1.021 171 K HN 0.590 nan 8.250 nan 0.000 0.462 172 E N 0.769 121.100 120.200 0.218 0.000 2.390 172 E HA 0.059 4.409 4.350 -0.000 0.000 0.261 172 E C -0.277 176.400 176.600 0.128 0.000 1.076 172 E CA 0.120 56.595 56.400 0.125 0.000 0.905 172 E CB 1.254 30.905 29.700 -0.081 0.000 0.984 172 E HN 0.371 nan 8.360 nan 0.000 0.427 173 T N 1.000 115.552 114.554 -0.004 0.000 2.916 173 T HA 0.255 4.605 4.350 -0.000 0.000 0.305 173 T C -0.845 173.844 174.700 -0.019 0.000 1.119 173 T CA -0.651 61.532 62.100 0.139 0.000 1.008 173 T CB 0.669 69.667 68.868 0.216 0.000 1.129 173 T HN 0.565 nan 8.240 nan 0.000 0.480 174 W N 1.976 123.406 121.300 0.216 0.000 3.132 174 W HA 0.301 4.961 4.660 -0.000 0.000 0.364 174 W C 0.019 176.636 176.519 0.165 0.000 1.129 174 W CA -0.294 57.177 57.345 0.210 0.000 1.815 174 W CB 0.593 30.114 29.460 0.102 0.000 1.099 174 W HN 0.605 nan 8.180 nan 0.000 0.605 175 D N 0.834 121.406 120.400 0.288 0.000 2.591 175 D HA 0.198 4.838 4.640 -0.000 0.000 0.222 175 D C -0.634 175.772 176.300 0.177 0.000 1.360 175 D CA -0.054 54.069 54.000 0.205 0.000 0.967 175 D CB 1.010 41.929 40.800 0.198 0.000 1.456 175 D HN 0.053 nan 8.370 nan 0.000 0.588 176 R N 1.952 122.523 120.500 0.118 0.000 2.781 176 R HA 0.676 5.016 4.340 -0.000 0.000 0.269 176 R C -0.859 175.438 176.300 -0.005 0.000 1.025 176 R CA -0.949 55.209 56.100 0.098 0.000 0.914 176 R CB 0.785 31.165 30.300 0.133 0.000 1.236 176 R HN 0.157 nan 8.270 nan 0.000 0.465 177 I N 1.526 122.051 120.570 -0.075 0.000 2.474 177 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 177 I C -0.642 175.414 176.117 -0.101 0.000 1.048 177 I CA -0.779 60.407 61.300 -0.189 0.000 1.383 177 I CB 1.375 39.125 38.000 -0.417 0.000 1.412 177 I HN 0.412 nan 8.210 nan 0.000 0.531 178 L N 6.736 127.902 121.223 -0.095 0.000 2.343 178 L HA 0.548 4.888 4.340 -0.000 0.000 0.278 178 L C -0.568 176.350 176.870 0.080 0.000 0.996 178 L CA 0.350 55.184 54.840 -0.010 0.000 0.831 178 L CB 1.501 43.543 42.059 -0.027 0.000 1.232 178 L HN 0.542 nan 8.230 nan 0.000 0.413 179 S N 3.106 118.826 115.700 0.033 0.000 2.542 179 S HA 0.902 5.372 4.470 -0.000 0.000 0.293 179 S C -0.872 173.720 174.600 -0.013 0.000 1.089 179 S CA -0.210 58.005 58.200 0.026 0.000 0.961 179 S CB 1.505 64.715 63.200 0.016 0.000 1.062 179 S HN 0.865 nan 8.310 nan 0.000 0.483 180 T N 2.212 116.719 114.554 -0.078 0.000 2.893 180 T HA 0.353 4.703 4.350 -0.000 0.000 0.337 180 T C -2.305 172.317 174.700 -0.129 0.000 1.587 180 T CA -0.650 61.389 62.100 -0.101 0.000 1.066 180 T CB 1.182 70.002 68.868 -0.080 0.000 1.414 180 T HN 0.586 nan 8.240 nan 0.000 0.488 181 D N 1.627 121.975 120.400 -0.087 0.000 2.225 181 D HA 0.534 5.174 4.640 -0.000 0.000 0.249 181 D C -0.353 175.912 176.300 -0.059 0.000 1.052 181 D CA -0.077 53.879 54.000 -0.074 0.000 0.909 181 D CB 1.845 42.618 40.800 -0.045 0.000 1.186 181 D HN 0.287 nan 8.370 nan 0.000 0.431 182 V N 2.255 122.140 119.914 -0.049 0.000 2.448 182 V HA 0.222 4.342 4.120 -0.000 0.000 0.295 182 V C -0.145 175.965 176.094 0.027 0.000 1.025 182 V CA -0.657 61.648 62.300 0.008 0.000 0.859 182 V CB 1.967 33.794 31.823 0.007 0.000 0.988 182 V HN 0.423 nan 8.190 nan 0.000 0.431 183 D N 3.720 124.144 120.400 0.041 0.000 2.481 183 D HA 0.680 5.320 4.640 -0.000 0.000 0.246 183 D C -0.680 175.573 176.300 -0.077 0.000 1.109 183 D CA -0.050 53.947 54.000 -0.005 0.000 0.845 183 D CB 2.160 42.953 40.800 -0.012 0.000 1.160 183 D HN 0.698 nan 8.370 nan 0.000 0.534 184 A N 2.705 125.448 122.820 -0.127 0.000 2.359 184 A HA 0.634 4.954 4.320 -0.000 0.000 0.303 184 A C -0.440 177.069 177.584 -0.124 0.000 1.066 184 A CA -0.552 51.277 52.037 -0.346 0.000 0.730 184 A CB 1.532 20.277 19.000 -0.425 0.000 1.211 184 A HN 0.357 nan 8.150 nan 0.000 0.439 185 T N 2.398 116.850 114.554 -0.170 0.000 2.807 185 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 185 T C -0.891 173.821 174.700 0.020 0.000 0.993 185 T CA -0.065 61.935 62.100 -0.168 0.000 0.970 185 T CB 0.601 69.368 68.868 -0.168 0.000 0.950 185 T HN 0.750 nan 8.240 nan 0.000 0.441 186 W N 2.425 123.628 121.300 -0.162 0.000 2.538 186 W HA 0.691 5.351 4.660 -0.000 0.000 0.322 186 W C -0.439 175.927 176.519 -0.254 0.000 1.028 186 W CA -1.213 55.987 57.345 -0.242 0.000 1.228 186 W CB 0.731 29.991 29.460 -0.334 0.000 1.356 186 W HN 0.540 nan 8.180 nan 0.000 0.452 187 Q N 3.672 123.432 119.800 -0.068 0.000 2.331 187 Q HA 0.314 4.654 4.340 -0.000 0.000 0.257 187 Q C -0.856 175.130 176.000 -0.023 0.000 0.957 187 Q CA -0.478 55.301 55.803 -0.040 0.000 0.923 187 Q CB 0.764 29.503 28.738 0.002 0.000 1.212 187 Q HN 0.624 nan 8.270 nan 0.000 0.443 188 W N 3.426 124.809 121.300 0.138 0.000 2.126 188 W HA 0.150 4.810 4.660 -0.000 0.000 0.346 188 W C 0.562 177.046 176.519 -0.058 0.000 1.279 188 W CA -0.390 57.028 57.345 0.122 0.000 1.259 188 W CB 0.456 30.118 29.460 0.336 0.000 1.133 188 W HN 0.452 nan 8.180 nan 0.000 0.592 189 K N 3.539 123.980 120.400 0.068 0.000 2.382 189 K HA -0.061 4.259 4.320 -0.000 0.000 0.275 189 K C 0.354 176.733 176.600 -0.369 0.000 1.009 189 K CA -0.483 55.721 56.287 -0.139 0.000 0.970 189 K CB 0.429 32.825 32.500 -0.172 0.000 0.934 189 K HN 0.565 nan 8.250 nan 0.000 0.479 190 N N 2.986 121.565 118.700 -0.202 0.000 2.353 190 N HA -0.071 4.669 4.740 -0.000 0.000 0.248 190 N C -1.265 174.065 175.510 -0.301 0.000 1.240 190 N CA 0.442 53.399 53.050 -0.155 0.000 0.862 190 N CB 0.079 38.546 38.487 -0.033 0.000 1.086 190 N HN 0.362 nan 8.380 nan 0.000 0.453 191 F N 0.540 120.545 119.950 0.090 0.000 2.450 191 F HA 0.195 4.722 4.527 -0.000 0.000 0.332 191 F C 1.833 177.669 175.800 0.060 0.000 1.093 191 F CA -0.665 57.387 58.000 0.087 0.000 1.003 191 F CB 1.651 40.706 39.000 0.092 0.000 1.151 191 F HN 0.548 nan 8.300 nan 0.000 0.474 192 S N 0.719 116.561 115.700 0.236 0.000 2.383 192 S HA 0.344 4.813 4.470 -0.000 0.000 0.227 192 S C 0.810 175.479 174.600 0.114 0.000 1.026 192 S CA 0.718 58.999 58.200 0.136 0.000 0.981 192 S CB -0.334 62.929 63.200 0.104 0.000 0.818 192 S HN 0.980 nan 8.310 nan 0.000 0.472 193 G N -0.609 108.266 108.800 0.124 0.000 2.489 193 G HA2 0.484 4.444 3.960 -0.000 0.000 0.305 193 G HA3 0.484 4.444 3.960 -0.000 0.000 0.305 193 G C -0.018 174.903 174.900 0.034 0.000 1.311 193 G CA -0.350 44.788 45.100 0.064 0.000 0.813 193 G HN 0.159 nan 8.290 nan 0.000 0.480 194 L N 0.086 121.304 121.223 -0.009 0.000 2.042 194 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 194 L C 3.064 179.904 176.870 -0.051 0.000 1.076 194 L CA 2.150 56.960 54.840 -0.049 0.000 0.749 194 L CB -0.133 41.895 42.059 -0.052 0.000 0.893 194 L HN 0.771 nan 8.230 nan 0.000 0.432 195 Q N -0.075 119.709 119.800 -0.027 0.000 2.135 195 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 195 Q C 2.006 177.981 176.000 -0.042 0.000 0.981 195 Q CA 2.030 57.814 55.803 -0.032 0.000 0.856 195 Q CB 0.005 28.732 28.738 -0.018 0.000 0.902 195 Q HN 0.531 nan 8.270 nan 0.000 0.425 196 E N -0.773 119.427 120.200 0.001 0.000 2.047 196 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 196 E C 2.075 178.651 176.600 -0.040 0.000 0.987 196 E CA 1.199 57.624 56.400 0.043 0.000 0.799 196 E CB 0.131 29.976 29.700 0.240 0.000 0.752 196 E HN 0.219 nan 8.360 nan 0.000 0.449 197 V N 1.691 121.509 119.914 -0.160 0.000 2.231 197 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 197 V C 2.458 178.469 176.094 -0.138 0.000 1.058 197 V CA 2.335 64.423 62.300 -0.355 0.000 1.022 197 V CB -0.643 30.966 31.823 -0.356 0.000 0.640 197 V HN 0.320 nan 8.190 nan 0.000 0.445 198 R N 0.683 121.121 120.500 -0.104 0.000 2.117 198 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 198 R C 2.508 178.748 176.300 -0.100 0.000 1.143 198 R CA 1.805 57.864 56.100 -0.069 0.000 0.968 198 R CB -0.784 29.478 30.300 -0.063 0.000 0.863 198 R HN 0.745 nan 8.270 nan 0.000 0.444 199 S N 0.051 115.644 115.700 -0.179 0.000 2.447 199 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 199 S C 1.353 175.735 174.600 -0.364 0.000 1.006 199 S CA 0.840 58.871 58.200 -0.281 0.000 0.957 199 S CB -0.160 62.815 63.200 -0.376 0.000 0.773 199 S HN 0.394 nan 8.310 nan 0.000 0.507 200 H N -0.041 118.943 119.070 -0.145 0.000 2.652 200 H HA 0.396 4.952 4.556 -0.000 0.000 0.274 200 H C 1.921 176.985 175.328 -0.441 0.000 1.021 200 H CA 0.105 55.979 56.048 -0.290 0.000 1.187 200 H CB 0.050 29.575 29.762 -0.395 0.000 1.505 200 H HN 0.228 nan 8.280 nan 0.000 0.530 201 V N 2.220 122.080 119.914 -0.090 0.000 2.252 201 V HA -0.266 3.854 4.120 -0.000 0.000 0.255 201 V C -0.436 175.661 176.094 0.005 0.000 1.071 201 V CA 2.429 64.763 62.300 0.056 0.000 1.050 201 V CB -1.133 30.738 31.823 0.080 0.000 0.654 201 V HN 0.362 nan 8.190 nan 0.000 0.448 202 P HA -0.123 nan 4.420 nan 0.000 0.222 202 P C 1.477 178.784 177.300 0.013 0.000 1.147 202 P CA 1.262 64.374 63.100 0.019 0.000 0.790 202 P CB -0.076 31.634 31.700 0.018 0.000 0.780 203 K N -1.609 118.724 120.400 -0.112 0.000 2.148 203 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 203 K C 1.776 178.416 176.600 0.068 0.000 1.050 203 K CA 1.116 57.360 56.287 -0.071 0.000 0.942 203 K CB -0.505 31.896 32.500 -0.165 0.000 0.724 203 K HN 0.107 nan 8.250 nan 0.000 0.446 204 F N 2.179 122.231 119.950 0.170 0.000 2.046 204 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 204 F C 2.085 178.116 175.800 0.385 0.000 1.123 204 F CA 1.362 59.528 58.000 0.276 0.000 1.199 204 F CB -0.809 38.223 39.000 0.053 0.000 0.972 204 F HN 0.013 nan 8.300 nan 0.000 0.474 205 D N -0.123 120.537 120.400 0.433 0.000 2.144 205 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 205 D C 2.295 178.853 176.300 0.429 0.000 0.984 205 D CA 1.419 55.650 54.000 0.385 0.000 0.834 205 D CB -0.552 40.397 40.800 0.247 0.000 0.955 205 D HN 0.230 nan 8.370 nan 0.000 0.465 206 A N -0.076 122.928 122.820 0.307 0.000 1.929 206 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 206 A C 2.327 180.020 177.584 0.182 0.000 1.176 206 A CA 1.724 53.891 52.037 0.216 0.000 0.628 206 A CB -0.677 18.407 19.000 0.140 0.000 0.816 206 A HN 0.188 nan 8.150 nan 0.000 0.444 207 T N -1.516 113.189 114.554 0.252 0.000 2.821 207 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 207 T C 1.483 176.155 174.700 -0.047 0.000 1.046 207 T CA 1.381 63.540 62.100 0.098 0.000 1.139 207 T CB -0.333 68.688 68.868 0.254 0.000 0.871 207 T HN 0.774 nan 8.240 nan 0.000 0.454 208 W N 2.285 123.683 121.300 0.164 0.000 2.358 208 W HA -0.052 4.608 4.660 -0.000 0.000 0.303 208 W C 2.438 178.970 176.519 0.022 0.000 1.208 208 W CA 1.065 58.543 57.345 0.222 0.000 1.274 208 W CB -0.481 29.258 29.460 0.465 0.000 1.138 208 W HN 0.211 nan 8.180 nan 0.000 0.515 209 A N -0.272 122.550 122.820 0.003 0.000 1.933 209 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 209 A C 1.918 179.295 177.584 -0.344 0.000 1.175 209 A CA 2.251 54.095 52.037 -0.321 0.000 0.628 209 A CB -1.273 17.751 19.000 0.040 0.000 0.814 209 A HN 0.326 nan 8.150 nan 0.000 0.444 210 T N -0.121 114.280 114.554 -0.255 0.000 2.812 210 T HA 0.097 4.447 4.350 -0.000 0.000 0.264 210 T C 2.238 176.735 174.700 -0.338 0.000 1.042 210 T CA 1.249 63.201 62.100 -0.247 0.000 1.140 210 T CB -0.332 68.415 68.868 -0.203 0.000 0.870 210 T HN 0.566 nan 8.240 nan 0.000 0.445 211 A N 1.616 124.125 122.820 -0.518 0.000 1.933 211 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 211 A C 2.279 179.643 177.584 -0.366 0.000 1.175 211 A CA 1.654 53.358 52.037 -0.556 0.000 0.628 211 A CB -0.513 17.833 19.000 -1.090 0.000 0.814 211 A HN 0.385 nan 8.150 nan 0.000 0.444 212 R N -0.195 120.024 120.500 -0.468 0.000 2.075 212 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 212 R C 2.308 178.463 176.300 -0.242 0.000 1.126 212 R CA 1.637 57.507 56.100 -0.384 0.000 0.963 212 R CB -0.261 29.645 30.300 -0.657 0.000 0.858 212 R HN 0.767 nan 8.270 nan 0.000 0.435 213 E N 0.023 120.075 120.200 -0.247 0.000 2.107 213 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 213 E C 1.771 178.305 176.600 -0.109 0.000 0.982 213 E CA 1.269 57.577 56.400 -0.153 0.000 0.809 213 E CB 0.064 29.679 29.700 -0.142 0.000 0.756 213 E HN 0.203 nan 8.360 nan 0.000 0.459 214 V N 1.383 121.221 119.914 -0.126 0.000 2.358 214 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 214 V C 2.422 178.485 176.094 -0.051 0.000 1.047 214 V CA 2.145 64.392 62.300 -0.089 0.000 1.035 214 V CB -0.700 31.058 31.823 -0.107 0.000 0.658 214 V HN 0.387 nan 8.190 nan 0.000 0.452 215 T N 0.331 114.862 114.554 -0.038 0.000 2.674 215 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 215 T C 1.867 176.581 174.700 0.023 0.000 1.039 215 T CA 1.387 63.497 62.100 0.017 0.000 1.150 215 T CB -0.301 68.608 68.868 0.068 0.000 0.864 215 T HN 0.144 nan 8.240 nan 0.000 0.427 216 L N 1.039 122.258 121.223 -0.006 0.000 2.083 216 L HA 0.056 4.396 4.340 -0.000 0.000 0.209 216 L C 2.348 179.261 176.870 0.072 0.000 1.083 216 L CA 1.643 56.498 54.840 0.024 0.000 0.752 216 L CB -0.790 41.257 42.059 -0.020 0.000 0.899 216 L HN 0.193 nan 8.230 nan 0.000 0.433 217 K N -1.260 119.154 120.400 0.023 0.000 2.031 217 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 217 K C 1.917 178.526 176.600 0.016 0.000 1.049 217 K CA 1.664 57.959 56.287 0.013 0.000 0.939 217 K CB -0.003 32.486 32.500 -0.017 0.000 0.717 217 K HN 0.245 nan 8.250 nan 0.000 0.438 218 T N 0.740 115.301 114.554 0.011 0.000 2.821 218 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 218 T C 1.400 176.108 174.700 0.013 0.000 1.046 218 T CA 1.235 63.331 62.100 -0.007 0.000 1.139 218 T CB -0.367 68.481 68.868 -0.033 0.000 0.871 218 T HN 0.257 nan 8.240 nan 0.000 0.454 219 F N 2.436 122.341 119.950 -0.074 0.000 2.075 219 F HA -0.026 4.501 4.527 -0.000 0.000 0.297 219 F C 2.486 178.253 175.800 -0.055 0.000 1.113 219 F CA 1.152 59.110 58.000 -0.070 0.000 1.218 219 F CB -0.702 38.260 39.000 -0.064 0.000 0.984 219 F HN 0.142 nan 8.300 nan 0.000 0.472 220 A N -0.117 122.726 122.820 0.038 0.000 1.902 220 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 220 A C 2.090 179.601 177.584 -0.120 0.000 1.181 220 A CA 1.906 53.908 52.037 -0.058 0.000 0.623 220 A CB -0.726 18.306 19.000 0.053 0.000 0.818 220 A HN 0.597 nan 8.150 nan 0.000 0.443 221 E N -0.609 119.542 120.200 -0.081 0.000 2.340 221 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 221 E C -0.360 176.191 176.600 -0.082 0.000 0.996 221 E CA -0.081 56.278 56.400 -0.068 0.000 0.869 221 E CB 0.044 29.721 29.700 -0.038 0.000 0.835 221 E HN 0.486 nan 8.360 nan 0.000 0.493 222 D N 1.627 121.961 120.400 -0.110 0.000 2.371 222 D HA 0.006 4.646 4.640 -0.000 0.000 0.256 222 D C -0.548 175.680 176.300 -0.120 0.000 1.193 222 D CA 0.070 54.010 54.000 -0.099 0.000 0.881 222 D CB 0.411 41.155 40.800 -0.093 0.000 1.143 222 D HN -0.137 nan 8.370 nan 0.000 0.473 223 N N 2.436 121.097 118.700 -0.065 0.000 2.817 223 N HA 0.210 4.950 4.740 -0.000 0.000 0.234 223 N C -1.675 173.831 175.510 -0.007 0.000 1.066 223 N CA -0.376 52.649 53.050 -0.040 0.000 0.926 223 N CB 0.435 38.919 38.487 -0.004 0.000 1.176 223 N HN 0.168 nan 8.380 nan 0.000 0.506 224 S N 1.424 117.104 115.700 -0.033 0.000 2.599 224 S HA 0.754 5.224 4.470 -0.000 0.000 0.294 224 S C 0.288 174.860 174.600 -0.046 0.000 1.094 224 S CA -0.485 57.699 58.200 -0.027 0.000 0.931 224 S CB 1.289 64.457 63.200 -0.054 0.000 1.093 224 S HN 0.445 nan 8.310 nan 0.000 0.488 225 A N 1.763 124.522 122.820 -0.103 0.000 2.345 225 A HA 0.504 4.824 4.320 -0.000 0.000 0.225 225 A C 0.612 178.099 177.584 -0.163 0.000 1.243 225 A CA 0.111 51.999 52.037 -0.248 0.000 0.875 225 A CB -0.282 18.260 19.000 -0.764 0.000 0.929 225 A HN 0.824 nan 8.150 nan 0.000 0.502 226 S N -0.487 115.148 115.700 -0.109 0.000 2.775 226 S HA 0.359 4.829 4.470 -0.000 0.000 0.277 226 S C 0.800 175.358 174.600 -0.069 0.000 1.156 226 S CA -0.386 57.771 58.200 -0.073 0.000 1.081 226 S CB 0.845 63.993 63.200 -0.086 0.000 1.054 226 S HN 0.127 nan 8.310 nan 0.000 0.482 227 V N 5.268 125.132 119.914 -0.082 0.000 2.392 227 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 227 V C 2.508 178.573 176.094 -0.049 0.000 1.059 227 V CA 2.085 64.345 62.300 -0.067 0.000 1.051 227 V CB -0.791 30.984 31.823 -0.080 0.000 0.658 227 V HN 0.771 nan 8.190 nan 0.000 0.455 228 Q N 0.363 120.137 119.800 -0.044 0.000 2.077 228 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 228 Q C 2.345 178.340 176.000 -0.007 0.000 0.989 228 Q CA 2.300 58.090 55.803 -0.022 0.000 0.853 228 Q CB -0.755 27.966 28.738 -0.027 0.000 0.907 228 Q HN 0.673 nan 8.270 nan 0.000 0.418 229 A N -0.346 122.461 122.820 -0.023 0.000 1.930 229 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 229 A C 2.215 179.815 177.584 0.027 0.000 1.175 229 A CA 1.808 53.847 52.037 0.002 0.000 0.627 229 A CB -0.812 18.172 19.000 -0.026 0.000 0.815 229 A HN 0.409 nan 8.150 nan 0.000 0.443 230 T N 1.139 115.680 114.554 -0.022 0.000 2.777 230 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 230 T C 2.027 176.667 174.700 -0.100 0.000 1.040 230 T CA 1.826 63.897 62.100 -0.048 0.000 1.141 230 T CB -0.439 68.396 68.868 -0.055 0.000 0.868 230 T HN 0.722 nan 8.240 nan 0.000 0.444 231 M N -0.049 119.475 119.600 -0.126 0.000 2.175 231 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 231 M C 2.273 178.460 176.300 -0.188 0.000 1.063 231 M CA 1.745 56.868 55.300 -0.295 0.000 1.119 231 M CB -1.054 31.384 32.600 -0.271 0.000 1.377 231 M HN 0.182 nan 8.290 nan 0.000 0.415 232 Y N 1.747 121.968 120.300 -0.131 0.000 2.181 232 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 232 Y C 2.326 178.183 175.900 -0.071 0.000 1.146 232 Y CA 1.865 59.924 58.100 -0.068 0.000 1.164 232 Y CB -0.207 38.227 38.460 -0.042 0.000 0.982 232 Y HN 0.197 nan 8.280 nan 0.000 0.515 233 K N -0.500 119.897 120.400 -0.005 0.000 2.097 233 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 233 K C 2.147 178.659 176.600 -0.147 0.000 1.049 233 K CA 1.757 57.998 56.287 -0.075 0.000 0.933 233 K CB -0.191 32.298 32.500 -0.019 0.000 0.717 233 K HN 0.386 nan 8.250 nan 0.000 0.442 234 M N -0.074 119.417 119.600 -0.182 0.000 2.086 234 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 234 M C 2.331 178.576 176.300 -0.093 0.000 1.067 234 M CA 1.757 56.947 55.300 -0.182 0.000 1.116 234 M CB -0.259 32.089 32.600 -0.421 0.000 1.348 234 M HN 0.208 nan 8.290 nan 0.000 0.407 235 A N -0.127 122.638 122.820 -0.091 0.000 1.902 235 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 235 A C 1.942 179.432 177.584 -0.157 0.000 1.181 235 A CA 1.773 53.798 52.037 -0.020 0.000 0.623 235 A CB -0.746 18.243 19.000 -0.019 0.000 0.818 235 A HN 0.523 nan 8.150 nan 0.000 0.443 236 E N -0.655 119.370 120.200 -0.290 0.000 2.077 236 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 236 E C 2.301 178.801 176.600 -0.167 0.000 0.989 236 E CA 1.401 57.634 56.400 -0.278 0.000 0.800 236 E CB -0.150 29.344 29.700 -0.344 0.000 0.746 236 E HN 0.742 nan 8.360 nan 0.000 0.452 237 Q N 0.075 119.790 119.800 -0.142 0.000 2.119 237 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 237 Q C 2.151 178.077 176.000 -0.123 0.000 0.972 237 Q CA 0.928 56.663 55.803 -0.113 0.000 0.847 237 Q CB 0.042 28.721 28.738 -0.098 0.000 0.903 237 Q HN 0.298 nan 8.270 nan 0.000 0.433 238 I N 0.108 120.597 120.570 -0.135 0.000 2.353 238 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 238 I C 1.942 177.955 176.117 -0.174 0.000 1.119 238 I CA 0.845 62.036 61.300 -0.181 0.000 1.417 238 I CB -0.022 37.853 38.000 -0.209 0.000 1.078 238 I HN 0.188 nan 8.210 nan 0.000 0.421 239 L N 0.261 121.399 121.223 -0.141 0.000 2.093 239 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 239 L C 2.716 179.525 176.870 -0.102 0.000 1.085 239 L CA 1.254 56.021 54.840 -0.122 0.000 0.755 239 L CB -0.603 41.392 42.059 -0.106 0.000 0.904 239 L HN 0.237 nan 8.230 nan 0.000 0.435 240 A N -0.307 122.455 122.820 -0.097 0.000 2.067 240 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 240 A C 2.256 179.798 177.584 -0.070 0.000 1.158 240 A CA 1.064 53.056 52.037 -0.075 0.000 0.661 240 A CB -0.294 18.664 19.000 -0.070 0.000 0.801 240 A HN 0.341 nan 8.150 nan 0.000 0.452 241 R N -1.722 118.723 120.500 -0.091 0.000 2.290 241 R HA 0.097 4.437 4.340 -0.000 0.000 0.197 241 R C 0.087 176.339 176.300 -0.079 0.000 0.913 241 R CA 0.392 56.442 56.100 -0.083 0.000 1.040 241 R CB 0.267 30.506 30.300 -0.101 0.000 0.992 241 R HN 0.447 nan 8.270 nan 0.000 0.500 242 Q N 0.456 120.198 119.800 -0.097 0.000 2.444 242 Q HA 0.086 4.426 4.340 -0.000 0.000 0.251 242 Q C -0.141 175.819 176.000 -0.067 0.000 0.939 242 Q CA -0.176 55.578 55.803 -0.081 0.000 0.740 242 Q CB 1.820 30.465 28.738 -0.154 0.000 1.308 242 Q HN -0.164 nan 8.270 nan 0.000 0.461 243 Q N 2.967 122.753 119.800 -0.023 0.000 2.297 243 Q HA 0.049 4.389 4.340 -0.000 0.000 0.204 243 Q C 0.610 176.608 176.000 -0.004 0.000 0.962 243 Q CA 1.055 56.848 55.803 -0.016 0.000 0.879 243 Q CB 0.196 28.933 28.738 -0.001 0.000 0.947 243 Q HN 0.698 nan 8.270 nan 0.000 0.462 244 L N 0.235 121.480 121.223 0.037 0.000 2.551 244 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 244 L C -0.018 176.915 176.870 0.104 0.000 1.153 244 L CA 0.616 55.519 54.840 0.106 0.000 0.851 244 L CB -0.313 41.896 42.059 0.249 0.000 0.959 244 L HN 0.203 nan 8.230 nan 0.000 0.451 245 I N -0.540 119.990 120.570 -0.068 0.000 2.365 245 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 245 I C 1.420 177.487 176.117 -0.084 0.000 1.004 245 I CA 0.163 61.356 61.300 -0.179 0.000 1.311 245 I CB 1.325 39.146 38.000 -0.298 0.000 1.401 245 I HN 0.195 nan 8.210 nan 0.000 0.491 246 E N 2.825 122.992 120.200 -0.056 0.000 2.127 246 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 246 E C 0.019 176.602 176.600 -0.028 0.000 0.964 246 E CA 0.712 57.093 56.400 -0.031 0.000 0.832 246 E CB 0.547 30.240 29.700 -0.012 0.000 0.790 246 E HN 0.784 nan 8.360 nan 0.000 0.465 247 T N -1.832 112.706 114.554 -0.026 0.000 2.900 247 T HA 0.594 4.944 4.350 -0.000 0.000 0.303 247 T C -0.656 174.042 174.700 -0.003 0.000 1.142 247 T CA -0.924 61.170 62.100 -0.011 0.000 1.007 247 T CB 2.179 71.049 68.868 0.003 0.000 1.156 247 T HN -0.175 nan 8.240 nan 0.000 0.490 248 V N 1.289 121.211 119.914 0.013 0.000 2.604 248 V HA 0.695 4.815 4.120 -0.000 0.000 0.305 248 V C -0.384 175.734 176.094 0.039 0.000 1.043 248 V CA -0.730 61.589 62.300 0.031 0.000 0.888 248 V CB 1.636 33.487 31.823 0.048 0.000 0.995 248 V HN 1.082 nan 8.190 nan 0.000 0.429 249 E N 2.593 122.781 120.200 -0.020 0.000 2.248 249 E HA 0.580 4.930 4.350 -0.000 0.000 0.267 249 E C -2.096 174.441 176.600 -0.104 0.000 0.877 249 E CA -0.565 55.834 56.400 -0.001 0.000 0.759 249 E CB 1.956 31.644 29.700 -0.019 0.000 1.182 249 E HN 0.626 nan 8.360 nan 0.000 0.418 250 Y N 1.311 121.631 120.300 0.034 0.000 2.446 250 Y HA 0.403 4.953 4.550 -0.000 0.000 0.345 250 Y C -0.204 175.707 175.900 0.017 0.000 0.984 250 Y CA -0.518 57.600 58.100 0.030 0.000 1.058 250 Y CB 2.473 40.949 38.460 0.027 0.000 1.220 250 Y HN 0.381 nan 8.280 nan 0.000 0.455 251 S N 4.624 120.412 115.700 0.147 0.000 2.707 251 S HA 0.615 5.085 4.470 -0.000 0.000 0.303 251 S C -1.700 172.950 174.600 0.084 0.000 1.132 251 S CA -0.630 57.621 58.200 0.085 0.000 1.046 251 S CB 0.137 63.355 63.200 0.031 0.000 1.004 251 S HN 0.610 nan 8.310 nan 0.000 0.483 252 L N 6.229 127.490 121.223 0.064 0.000 2.324 252 L HA 0.455 4.795 4.340 -0.000 0.000 0.274 252 L C -2.604 174.261 176.870 -0.007 0.000 1.012 252 L CA -2.021 52.837 54.840 0.030 0.000 0.859 252 L CB 1.830 43.903 42.059 0.024 0.000 1.224 252 L HN 0.445 nan 8.230 nan 0.000 0.429 253 P HA 0.180 nan 4.420 nan 0.000 0.283 253 P C -0.273 176.983 177.300 -0.073 0.000 1.412 253 P CA -0.293 62.786 63.100 -0.036 0.000 0.912 253 P CB 0.451 32.133 31.700 -0.029 0.000 1.132 254 N N 3.210 121.845 118.700 -0.109 0.000 2.267 254 N HA 0.033 4.773 4.740 -0.000 0.000 0.226 254 N C -0.086 175.246 175.510 -0.297 0.000 1.314 254 N CA 0.453 53.373 53.050 -0.217 0.000 0.887 254 N CB 0.504 38.794 38.487 -0.329 0.000 1.120 254 N HN 0.294 nan 8.380 nan 0.000 0.440 255 K N 1.591 121.789 120.400 -0.336 0.000 2.637 255 K HA 0.269 4.589 4.320 -0.000 0.000 0.248 255 K C -1.259 175.217 176.600 -0.207 0.000 0.971 255 K CA -0.655 55.487 56.287 -0.242 0.000 0.858 255 K CB 1.464 33.944 32.500 -0.034 0.000 1.170 255 K HN 0.473 nan 8.250 nan 0.000 0.443 256 H N 1.898 120.968 119.070 0.001 0.000 2.582 256 H HA 0.178 4.734 4.556 -0.000 0.000 0.345 256 H C -0.754 174.544 175.328 -0.051 0.000 1.104 256 H CA 0.131 56.207 56.048 0.048 0.000 1.390 256 H CB 0.682 30.434 29.762 -0.017 0.000 1.461 256 H HN 0.445 nan 8.280 nan 0.000 0.551 257 Y N 2.243 122.633 120.300 0.150 0.000 2.363 257 Y HA 0.169 4.719 4.550 -0.000 0.000 0.325 257 Y C -0.465 175.734 175.900 0.499 0.000 0.984 257 Y CA -0.760 57.439 58.100 0.164 0.000 1.248 257 Y CB 0.555 39.026 38.460 0.018 0.000 1.116 257 Y HN 0.392 nan 8.280 nan 0.000 0.470 258 F N 1.749 121.911 119.950 0.353 0.000 2.384 258 F HA 0.297 4.824 4.527 -0.000 0.000 0.338 258 F C 0.936 176.941 175.800 0.342 0.000 1.103 258 F CA -1.575 56.606 58.000 0.301 0.000 1.157 258 F CB 0.770 39.864 39.000 0.157 0.000 1.167 258 F HN 0.444 nan 8.300 nan 0.000 0.529 259 E N 2.223 122.655 120.200 0.386 0.000 2.404 259 E HA 0.274 4.624 4.350 -0.000 0.000 0.261 259 E C -0.712 175.907 176.600 0.033 0.000 1.074 259 E CA -0.091 56.307 56.400 -0.002 0.000 0.917 259 E CB 0.975 30.673 29.700 -0.003 0.000 0.965 259 E HN 0.366 nan 8.360 nan 0.000 0.433 260 I N 2.130 122.656 120.570 -0.072 0.000 2.382 260 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 260 I C -0.278 175.853 176.117 0.023 0.000 1.002 260 I CA -0.750 60.568 61.300 0.030 0.000 1.135 260 I CB 1.433 39.462 38.000 0.048 0.000 1.288 260 I HN 0.320 nan 8.210 nan 0.000 0.448 261 D N 7.144 127.598 120.400 0.090 0.000 2.339 261 D HA 0.194 4.834 4.640 -0.000 0.000 0.256 261 D C 0.299 176.706 176.300 0.178 0.000 1.214 261 D CA 0.242 54.307 54.000 0.109 0.000 0.877 261 D CB 1.186 42.073 40.800 0.146 0.000 1.111 261 D HN 0.491 nan 8.370 nan 0.000 0.478 262 L N 2.959 124.187 121.223 0.007 0.000 2.769 262 L HA 0.015 4.355 4.340 -0.000 0.000 0.240 262 L C 2.088 178.702 176.870 -0.426 0.000 1.163 262 L CA -0.078 54.615 54.840 -0.245 0.000 0.962 262 L CB 0.115 42.042 42.059 -0.219 0.000 1.258 262 L HN 0.340 nan 8.230 nan 0.000 0.513 263 S N 0.020 115.641 115.700 -0.132 0.000 2.442 263 S HA -0.171 4.299 4.470 -0.000 0.000 0.236 263 S C 1.702 176.276 174.600 -0.042 0.000 1.007 263 S CA 0.380 58.535 58.200 -0.074 0.000 0.965 263 S CB -0.463 62.749 63.200 0.020 0.000 0.773 263 S HN 0.700 nan 8.310 nan 0.000 0.504 264 W N 1.409 122.740 121.300 0.051 0.000 2.595 264 W HA 0.189 4.849 4.660 -0.000 0.000 0.257 264 W C 0.600 177.159 176.519 0.067 0.000 1.267 264 W CA 0.279 57.653 57.345 0.048 0.000 1.300 264 W CB -0.993 28.498 29.460 0.052 0.000 1.120 264 W HN 0.459 nan 8.180 nan 0.000 0.618 265 H N 2.124 120.746 119.070 -0.747 0.000 2.690 265 H HA 0.235 4.790 4.556 -0.000 0.000 0.280 265 H C 0.585 175.704 175.328 -0.348 0.000 1.138 265 H CA -0.552 55.075 56.048 -0.702 0.000 1.241 265 H CB -0.053 28.950 29.762 -1.265 0.000 1.394 265 H HN -0.002 nan 8.280 nan 0.000 0.489 266 K N 3.458 123.576 120.400 -0.470 0.000 3.020 266 K HA -0.230 4.090 4.320 -0.000 0.000 0.266 266 K C 0.887 177.385 176.600 -0.170 0.000 1.067 266 K CA 0.718 56.823 56.287 -0.303 0.000 0.780 266 K CB -1.652 30.639 32.500 -0.350 0.000 1.220 266 K HN 1.063 nan 8.250 nan 0.000 0.483 267 G N 0.151 108.870 108.800 -0.135 0.000 2.283 267 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.280 267 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.280 267 G C 0.057 174.905 174.900 -0.086 0.000 1.029 267 G CA 0.173 45.223 45.100 -0.083 0.000 0.840 267 G HN 0.220 nan 8.290 nan 0.000 0.505 268 L N 0.230 121.381 121.223 -0.119 0.000 2.490 268 L HA 0.301 4.641 4.340 -0.000 0.000 0.274 268 L C 0.490 177.313 176.870 -0.079 0.000 1.201 268 L CA 0.307 55.092 54.840 -0.092 0.000 0.869 268 L CB 0.784 42.781 42.059 -0.104 0.000 1.123 268 L HN 0.305 nan 8.230 nan 0.000 0.484 269 Q N 3.938 123.706 119.800 -0.053 0.000 2.372 269 Q HA 0.262 4.602 4.340 -0.000 0.000 0.259 269 Q C -0.303 175.672 176.000 -0.042 0.000 0.993 269 Q CA -0.019 55.761 55.803 -0.038 0.000 0.854 269 Q CB 1.071 29.796 28.738 -0.022 0.000 1.231 269 Q HN 0.557 nan 8.270 nan 0.000 0.462 270 N N 1.031 119.699 118.700 -0.053 0.000 2.390 270 N HA 0.024 4.764 4.740 -0.000 0.000 0.259 270 N C -1.269 174.178 175.510 -0.105 0.000 1.395 270 N CA 0.060 53.061 53.050 -0.082 0.000 0.852 270 N CB 0.837 39.265 38.487 -0.099 0.000 1.371 270 N HN 0.493 nan 8.380 nan 0.000 0.491 271 T N -3.821 110.702 114.554 -0.052 0.000 2.924 271 T HA 0.782 5.132 4.350 -0.000 0.000 0.291 271 T C 0.952 175.661 174.700 0.015 0.000 1.045 271 T CA -0.065 62.016 62.100 -0.032 0.000 1.015 271 T CB 1.689 70.556 68.868 -0.002 0.000 1.103 271 T HN 0.268 nan 8.240 nan 0.000 0.496 272 G N 2.657 111.490 108.800 0.055 0.000 2.611 272 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.301 272 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.301 272 G C 0.806 175.763 174.900 0.095 0.000 1.233 272 G CA 1.108 46.263 45.100 0.092 0.000 0.993 272 G HN 1.488 nan 8.290 nan 0.000 0.553 273 K N 0.973 121.419 120.400 0.077 0.000 2.442 273 K HA 0.092 4.412 4.320 -0.000 0.000 0.198 273 K C 1.577 178.213 176.600 0.061 0.000 1.044 273 K CA 2.190 58.521 56.287 0.073 0.000 0.948 273 K CB -0.262 32.270 32.500 0.054 0.000 0.762 273 K HN 0.478 nan 8.250 nan 0.000 0.472 274 N N 0.395 119.120 118.700 0.042 0.000 2.236 274 N HA 0.161 4.901 4.740 -0.000 0.000 0.196 274 N C -0.685 174.831 175.510 0.010 0.000 1.114 274 N CA 0.081 53.145 53.050 0.024 0.000 0.859 274 N CB 0.862 39.353 38.487 0.005 0.000 0.982 274 N HN 0.285 nan 8.380 nan 0.000 0.493 275 A N 0.912 123.740 122.820 0.012 0.000 2.522 275 A HA 0.070 4.390 4.320 -0.000 0.000 0.256 275 A C 0.687 178.283 177.584 0.021 0.000 1.086 275 A CA 0.383 52.358 52.037 -0.102 0.000 0.763 275 A CB 0.197 19.126 19.000 -0.119 0.000 1.024 275 A HN 0.338 nan 8.150 nan 0.000 0.502 276 E N 1.511 121.684 120.200 -0.045 0.000 2.441 276 E HA 0.130 4.480 4.350 -0.000 0.000 0.207 276 E C -0.640 176.079 176.600 0.197 0.000 0.803 276 E CA 0.124 56.607 56.400 0.138 0.000 1.240 276 E CB 0.807 30.554 29.700 0.078 0.000 1.233 276 E HN 0.486 nan 8.360 nan 0.000 0.590 277 V N 2.552 122.469 119.914 0.006 0.000 2.370 277 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 277 V C -0.838 175.250 176.094 -0.008 0.000 1.023 277 V CA -0.345 62.011 62.300 0.093 0.000 0.857 277 V CB 0.524 32.370 31.823 0.040 0.000 0.985 277 V HN 0.033 nan 8.190 nan 0.000 0.443 278 F N 2.004 122.037 119.950 0.138 0.000 2.598 278 F HA 0.802 5.329 4.527 -0.000 0.000 0.327 278 F C 0.408 176.299 175.800 0.152 0.000 1.057 278 F CA -1.017 57.094 58.000 0.184 0.000 0.957 278 F CB 1.871 41.032 39.000 0.269 0.000 1.278 278 F HN 0.457 nan 8.300 nan 0.000 0.484 279 A N 2.630 125.647 122.820 0.329 0.000 2.322 279 A HA 0.666 4.986 4.320 -0.000 0.000 0.327 279 A C -2.748 174.807 177.584 -0.048 0.000 1.394 279 A CA -1.743 50.372 52.037 0.130 0.000 0.921 279 A CB -0.291 18.775 19.000 0.109 0.000 1.153 279 A HN 0.344 nan 8.150 nan 0.000 0.523 280 P HA 0.095 nan 4.420 nan 0.000 0.264 280 P C -0.609 176.407 177.300 -0.473 0.000 1.193 280 P CA 0.321 62.985 63.100 -0.726 0.000 0.763 280 P CB 0.540 31.839 31.700 -0.669 0.000 0.810 281 Q N 1.770 121.247 119.800 -0.538 0.000 2.271 281 Q HA 0.231 4.571 4.340 -0.000 0.000 0.258 281 Q C 0.861 176.695 176.000 -0.276 0.000 0.936 281 Q CA -0.196 55.358 55.803 -0.414 0.000 0.909 281 Q CB 1.441 29.821 28.738 -0.597 0.000 1.253 281 Q HN 0.368 nan 8.270 nan 0.000 0.440 282 S N 1.725 117.312 115.700 -0.187 0.000 2.428 282 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 282 S C 0.113 174.660 174.600 -0.088 0.000 1.014 282 S CA 1.182 59.307 58.200 -0.124 0.000 0.957 282 S CB 0.100 63.247 63.200 -0.089 0.000 0.784 282 S HN 0.790 nan 8.310 nan 0.000 0.499 283 D N -0.941 119.409 120.400 -0.083 0.000 2.683 283 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 283 D C -3.136 173.142 176.300 -0.037 0.000 1.238 283 D CA -1.410 52.568 54.000 -0.037 0.000 0.759 283 D CB 0.290 41.074 40.800 -0.025 0.000 1.349 283 D HN -0.115 nan 8.370 nan 0.000 0.426 284 P HA 0.346 nan 4.420 nan 0.000 0.289 284 P C -0.982 176.380 177.300 0.104 0.000 1.299 284 P CA -0.639 62.479 63.100 0.031 0.000 0.766 284 P CB 0.339 32.055 31.700 0.027 0.000 1.226 285 N N -2.232 116.539 118.700 0.119 0.000 2.264 285 N HA 0.316 5.056 4.740 -0.000 0.000 0.288 285 N C -0.322 175.304 175.510 0.193 0.000 1.094 285 N CA -0.704 52.473 53.050 0.212 0.000 0.817 285 N CB 1.643 40.157 38.487 0.046 0.000 1.604 285 N HN 0.459 nan 8.380 nan 0.000 0.473 286 G N 0.173 109.175 108.800 0.335 0.000 2.544 286 G HA2 0.414 4.374 3.960 -0.000 0.000 0.242 286 G HA3 0.414 4.374 3.960 -0.000 0.000 0.242 286 G C -0.806 174.113 174.900 0.032 0.000 1.247 286 G CA -0.250 44.931 45.100 0.135 0.000 0.840 286 G HN 0.510 nan 8.290 nan 0.000 0.578 287 L N 1.650 122.879 121.223 0.010 0.000 2.439 287 L HA 0.684 5.024 4.340 -0.000 0.000 0.270 287 L C -0.954 175.913 176.870 -0.004 0.000 0.972 287 L CA -0.666 54.173 54.840 -0.001 0.000 0.836 287 L CB 1.730 43.791 42.059 0.003 0.000 1.255 287 L HN 0.439 nan 8.230 nan 0.000 0.404 288 I N 4.620 125.189 120.570 -0.002 0.000 2.498 288 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 288 I C -0.621 175.515 176.117 0.031 0.000 1.032 288 I CA -0.449 60.854 61.300 0.004 0.000 1.073 288 I CB 1.927 39.918 38.000 -0.014 0.000 1.251 288 I HN 0.500 nan 8.210 nan 0.000 0.426 289 K N 5.083 125.506 120.400 0.037 0.000 2.477 289 K HA 0.875 5.195 4.320 -0.000 0.000 0.255 289 K C -1.411 175.231 176.600 0.071 0.000 0.952 289 K CA -0.743 55.581 56.287 0.062 0.000 0.826 289 K CB 2.548 35.074 32.500 0.043 0.000 1.331 289 K HN 0.811 nan 8.250 nan 0.000 0.437 290 C N -1.493 117.870 119.300 0.104 0.000 3.170 290 C HA 0.702 5.162 4.460 -0.000 0.000 0.319 290 C C -0.873 174.186 174.990 0.115 0.000 1.260 290 C CA -0.708 58.374 59.018 0.106 0.000 1.374 290 C CB 1.354 29.171 27.740 0.128 0.000 1.739 290 C HN 0.742 nan 8.230 nan 0.000 0.479 291 T N 2.005 116.615 114.554 0.093 0.000 2.809 291 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 291 T C -0.551 174.202 174.700 0.089 0.000 0.992 291 T CA -0.316 61.831 62.100 0.079 0.000 0.957 291 T CB 1.371 70.267 68.868 0.047 0.000 0.942 291 T HN 0.770 nan 8.240 nan 0.000 0.439 292 V N 3.216 123.181 119.914 0.086 0.000 2.384 292 V HA 0.772 4.892 4.120 -0.000 0.000 0.287 292 V C 0.714 176.825 176.094 0.028 0.000 1.020 292 V CA -0.459 61.886 62.300 0.074 0.000 0.850 292 V CB 1.476 33.322 31.823 0.038 0.000 0.987 292 V HN 1.023 nan 8.190 nan 0.000 0.436 293 G N 4.286 113.106 108.800 0.034 0.000 2.887 293 G HA2 0.632 4.592 3.960 -0.000 0.000 0.277 293 G HA3 0.632 4.592 3.960 -0.000 0.000 0.277 293 G C -0.649 174.254 174.900 0.005 0.000 1.346 293 G CA -0.991 44.117 45.100 0.013 0.000 1.058 293 G HN 0.560 nan 8.290 nan 0.000 0.535 294 R N -0.054 120.446 120.500 0.000 0.000 2.404 294 R HA 0.453 4.793 4.340 -0.000 0.000 0.291 294 R C 0.466 176.773 176.300 0.012 0.000 1.025 294 R CA -0.320 55.779 56.100 -0.002 0.000 0.991 294 R CB 1.306 31.600 30.300 -0.010 0.000 1.053 294 R HN 0.534 nan 8.270 nan 0.000 0.479 295 S N 0.000 115.710 115.700 0.016 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.214 58.200 0.023 0.000 1.107 295 S CB 0.000 63.214 63.200 0.024 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517