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 1ws2_1_B 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 VGRSS 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 0.000 177.557 177.584 -0.045 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 3.655 123.530 119.914 -0.065 0.000 2.372 3 V HA 0.179 4.299 4.120 -0.000 0.000 0.261 3 V C 1.001 177.035 176.094 -0.100 0.000 1.055 3 V CA -0.166 62.061 62.300 -0.121 0.000 0.930 3 V CB 0.840 32.552 31.823 -0.184 0.000 1.031 3 V HN 0.866 nan 8.190 nan 0.000 0.479 4 K N 3.548 123.894 120.400 -0.090 0.000 2.296 4 K HA 0.302 4.622 4.320 -0.000 0.000 0.200 4 K C 0.561 177.116 176.600 -0.074 0.000 1.048 4 K CA 0.811 57.058 56.287 -0.067 0.000 0.966 4 K CB 0.450 32.919 32.500 -0.051 0.000 0.754 4 K HN 0.712 nan 8.250 nan 0.000 0.466 5 A N 0.277 123.030 122.820 -0.111 0.000 2.573 5 A HA 0.647 4.967 4.320 -0.000 0.000 0.299 5 A C -1.730 175.759 177.584 -0.158 0.000 1.060 5 A CA -0.325 51.653 52.037 -0.099 0.000 0.736 5 A CB 1.317 20.273 19.000 -0.074 0.000 1.280 5 A HN 0.089 nan 8.150 nan 0.000 0.401 6 A N 1.465 124.210 122.820 -0.125 0.000 2.566 6 A HA 0.949 5.269 4.320 -0.000 0.000 0.297 6 A C -0.682 176.910 177.584 0.013 0.000 1.059 6 A CA -0.465 51.479 52.037 -0.155 0.000 0.691 6 A CB 1.521 20.291 19.000 -0.383 0.000 1.282 6 A HN 1.098 nan 8.150 nan 0.000 0.401 7 R N 0.158 120.722 120.500 0.107 0.000 2.561 7 R HA 0.614 4.954 4.340 -0.000 0.000 0.266 7 R C -1.865 174.585 176.300 0.251 0.000 1.091 7 R CA -0.517 55.660 56.100 0.128 0.000 0.927 7 R CB 2.113 32.425 30.300 0.020 0.000 1.240 7 R HN 1.152 nan 8.270 nan 0.000 0.449 8 Y N -0.180 120.117 120.300 -0.005 0.000 2.689 8 Y HA 0.863 5.413 4.550 -0.001 0.000 0.333 8 Y C -0.487 175.363 175.900 -0.083 0.000 1.208 8 Y CA -0.277 57.811 58.100 -0.021 0.000 1.055 8 Y CB 1.300 39.764 38.460 0.006 0.000 1.304 8 Y HN 0.773 nan 8.280 nan 0.000 0.455 9 G N 1.502 110.054 108.800 -0.413 0.000 2.404 9 G HA2 0.379 4.339 3.960 -0.000 0.000 0.253 9 G HA3 0.379 4.339 3.960 -0.000 0.000 0.253 9 G C -2.177 172.590 174.900 -0.221 0.000 1.253 9 G CA -1.109 43.685 45.100 -0.511 0.000 0.917 9 G HN 0.580 nan 8.290 nan 0.000 0.480 10 K N 0.734 121.009 120.400 -0.209 0.000 2.274 10 K HA 0.652 4.971 4.320 -0.000 0.000 0.262 10 K C -1.275 175.271 176.600 -0.089 0.000 0.961 10 K CA -0.653 55.562 56.287 -0.120 0.000 0.833 10 K CB 1.553 33.980 32.500 -0.123 0.000 1.102 10 K HN 0.494 nan 8.250 nan 0.000 0.436 11 D N 1.650 122.019 120.400 -0.053 0.000 2.384 11 D HA 0.367 5.007 4.640 -0.000 0.000 0.250 11 D C -0.548 175.742 176.300 -0.016 0.000 1.029 11 D CA 0.144 54.122 54.000 -0.036 0.000 0.990 11 D CB 0.732 41.517 40.800 -0.025 0.000 1.175 11 D HN 0.610 nan 8.370 nan 0.000 0.532 12 N N 0.325 119.026 118.700 0.001 0.000 2.714 12 N HA -0.142 4.598 4.740 -0.000 0.000 0.253 12 N C -0.974 174.559 175.510 0.038 0.000 1.024 12 N CA 0.295 53.360 53.050 0.026 0.000 0.726 12 N CB -1.325 37.177 38.487 0.025 0.000 0.908 12 N HN 0.100 nan 8.380 nan 0.000 0.542 13 V N 1.492 121.425 119.914 0.032 0.000 2.334 13 V HA 0.158 4.278 4.120 -0.000 0.000 0.267 13 V C 1.117 177.281 176.094 0.117 0.000 1.040 13 V CA -0.442 61.884 62.300 0.043 0.000 0.866 13 V CB 0.769 32.558 31.823 -0.057 0.000 1.019 13 V HN 0.124 nan 8.190 nan 0.000 0.468 14 R N 3.607 124.206 120.500 0.164 0.000 2.347 14 R HA 0.519 4.859 4.340 -0.000 0.000 0.304 14 R C -0.856 175.603 176.300 0.264 0.000 1.072 14 R CA -0.239 55.974 56.100 0.188 0.000 0.980 14 R CB 1.116 31.502 30.300 0.144 0.000 0.986 14 R HN 0.485 nan 8.270 nan 0.000 0.448 15 V N 4.179 124.240 119.914 0.246 0.000 2.656 15 V HA 0.293 4.412 4.120 -0.000 0.000 0.307 15 V C -1.168 175.073 176.094 0.244 0.000 1.051 15 V CA -0.960 61.495 62.300 0.259 0.000 0.893 15 V CB 1.624 33.575 31.823 0.214 0.000 0.999 15 V HN 0.651 nan 8.190 nan 0.000 0.426 16 Y N 4.106 124.443 120.300 0.062 0.000 2.425 16 Y HA 0.734 5.284 4.550 -0.001 0.000 0.344 16 Y C -0.508 175.399 175.900 0.012 0.000 0.969 16 Y CA -0.816 57.309 58.100 0.043 0.000 1.052 16 Y CB 1.721 40.190 38.460 0.014 0.000 1.215 16 Y HN 0.639 nan 8.280 nan 0.000 0.451 17 K N 5.798 125.997 120.400 -0.335 0.000 2.482 17 K HA 0.644 4.963 4.320 -0.000 0.000 0.251 17 K C -2.215 174.109 176.600 -0.460 0.000 0.936 17 K CA -0.923 55.202 56.287 -0.269 0.000 0.791 17 K CB 2.145 34.574 32.500 -0.119 0.000 1.213 17 K HN 0.610 nan 8.250 nan 0.000 0.428 18 V N 4.497 124.227 119.914 -0.306 0.000 2.472 18 V HA 0.340 4.460 4.120 -0.000 0.000 0.290 18 V C -1.078 175.059 176.094 0.073 0.000 1.037 18 V CA -0.347 61.846 62.300 -0.179 0.000 0.908 18 V CB 1.283 33.078 31.823 -0.045 0.000 0.985 18 V HN 0.908 nan 8.190 nan 0.000 0.454 19 H N 5.850 124.920 119.070 -0.001 0.000 2.511 19 H HA 0.489 5.045 4.556 -0.001 0.000 0.328 19 H C -0.600 174.753 175.328 0.041 0.000 1.044 19 H CA -0.935 55.143 56.048 0.050 0.000 1.212 19 H CB 1.097 30.940 29.762 0.135 0.000 1.428 19 H HN 0.636 nan 8.280 nan 0.000 0.483 20 K N 4.193 124.674 120.400 0.135 0.000 2.263 20 K HA 0.069 4.389 4.320 -0.000 0.000 0.272 20 K C -0.788 175.761 176.600 -0.084 0.000 1.033 20 K CA -0.769 55.513 56.287 -0.007 0.000 0.884 20 K CB 1.251 33.779 32.500 0.046 0.000 1.107 20 K HN 0.522 nan 8.250 nan 0.000 0.460 21 D N 4.144 124.446 120.400 -0.165 0.000 2.365 21 D HA -0.004 4.636 4.640 -0.000 0.000 0.237 21 D C 0.778 177.062 176.300 -0.028 0.000 1.190 21 D CA 0.227 54.164 54.000 -0.106 0.000 0.867 21 D CB 0.673 41.392 40.800 -0.136 0.000 1.050 21 D HN 0.482 nan 8.370 nan 0.000 0.491 22 E N 3.574 123.778 120.200 0.006 0.000 2.813 22 E HA -0.338 4.011 4.350 -0.000 0.000 0.233 22 E C 1.657 178.259 176.600 0.002 0.000 0.922 22 E CA 1.964 58.371 56.400 0.013 0.000 1.351 22 E CB -0.248 29.467 29.700 0.026 0.000 1.349 22 E HN 0.669 nan 8.360 nan 0.000 0.485 23 K N -0.592 119.808 120.400 0.001 0.000 1.967 23 K HA -0.068 4.252 4.320 -0.000 0.000 0.212 23 K C 2.302 178.896 176.600 -0.010 0.000 1.044 23 K CA 2.002 58.288 56.287 -0.002 0.000 0.942 23 K CB -0.987 31.513 32.500 -0.000 0.000 0.726 23 K HN 0.428 nan 8.250 nan 0.000 0.440 24 T N -1.821 112.723 114.554 -0.016 0.000 3.035 24 T HA 0.089 4.439 4.350 -0.000 0.000 0.268 24 T C 1.682 176.365 174.700 -0.029 0.000 1.109 24 T CA 0.826 62.911 62.100 -0.025 0.000 1.119 24 T CB -0.510 68.340 68.868 -0.030 0.000 0.900 24 T HN 0.537 nan 8.240 nan 0.000 0.503 25 G N 0.991 109.777 108.800 -0.023 0.000 2.200 25 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.268 25 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.268 25 G C 0.235 175.128 174.900 -0.013 0.000 0.986 25 G CA 0.344 45.437 45.100 -0.013 0.000 0.677 25 G HN 0.723 nan 8.290 nan 0.000 0.532 26 V N 1.225 121.115 119.914 -0.040 0.000 2.529 26 V HA 0.229 4.349 4.120 -0.000 0.000 0.292 26 V C 0.796 176.866 176.094 -0.039 0.000 1.028 26 V CA 0.503 62.778 62.300 -0.041 0.000 1.074 26 V CB 1.200 32.990 31.823 -0.055 0.000 0.958 26 V HN 0.516 nan 8.190 nan 0.000 0.481 27 Q N 2.894 122.718 119.800 0.040 0.000 2.235 27 Q HA 0.583 4.923 4.340 -0.000 0.000 0.256 27 Q C -0.621 175.454 176.000 0.125 0.000 0.951 27 Q CA -0.581 55.260 55.803 0.064 0.000 0.890 27 Q CB 2.117 30.941 28.738 0.144 0.000 1.279 27 Q HN 0.744 nan 8.270 nan 0.000 0.444 28 T N 0.812 115.375 114.554 0.015 0.000 2.848 28 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 28 T C -0.468 173.979 174.700 -0.423 0.000 0.995 28 T CA -0.755 61.293 62.100 -0.087 0.000 0.970 28 T CB 1.329 70.150 68.868 -0.078 0.000 0.976 28 T HN 0.464 nan 8.240 nan 0.000 0.441 29 V N 1.170 120.603 119.914 -0.802 0.000 2.547 29 V HA 0.790 4.909 4.120 -0.000 0.000 0.299 29 V C -1.626 173.857 176.094 -1.019 0.000 1.040 29 V CA -0.916 60.813 62.300 -0.952 0.000 0.913 29 V CB 0.659 31.837 31.823 -1.075 0.000 0.992 29 V HN 0.814 nan 8.190 nan 0.000 0.449 30 Y N 2.082 122.143 120.300 -0.398 0.000 2.376 30 Y HA 0.747 5.297 4.550 -0.001 0.000 0.340 30 Y C 0.072 175.900 175.900 -0.120 0.000 0.965 30 Y CA -0.607 57.372 58.100 -0.201 0.000 1.078 30 Y CB 1.952 40.282 38.460 -0.217 0.000 1.193 30 Y HN 0.883 nan 8.280 nan 0.000 0.452 31 E N 5.262 125.586 120.200 0.206 0.000 2.275 31 E HA 0.699 5.048 4.350 -0.000 0.000 0.270 31 E C -1.454 175.300 176.600 0.256 0.000 0.882 31 E CA -0.836 55.738 56.400 0.289 0.000 0.758 31 E CB 1.391 31.400 29.700 0.514 0.000 1.195 31 E HN 0.762 nan 8.360 nan 0.000 0.419 32 M N 0.980 120.705 119.600 0.210 0.000 2.667 32 M HA 0.558 5.037 4.480 -0.000 0.000 0.286 32 M C -0.956 175.452 176.300 0.179 0.000 1.270 32 M CA -1.034 54.327 55.300 0.102 0.000 0.826 32 M CB 2.162 34.745 32.600 -0.029 0.000 1.743 32 M HN 0.192 nan 8.290 nan 0.000 0.460 33 T N 1.556 116.167 114.554 0.095 0.000 2.792 33 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 33 T C -0.698 174.031 174.700 0.048 0.000 0.990 33 T CA -0.522 61.652 62.100 0.123 0.000 0.960 33 T CB 1.674 70.650 68.868 0.180 0.000 0.939 33 T HN 0.469 nan 8.240 nan 0.000 0.439 34 V N 2.451 122.400 119.914 0.058 0.000 2.555 34 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 34 V C -0.165 175.932 176.094 0.006 0.000 1.038 34 V CA -0.902 61.424 62.300 0.044 0.000 0.887 34 V CB 1.763 33.635 31.823 0.082 0.000 0.991 34 V HN 1.060 nan 8.190 nan 0.000 0.434 35 C N 5.561 124.853 119.300 -0.014 0.000 2.369 35 C HA 0.835 5.295 4.460 -0.000 0.000 0.322 35 C C -0.552 174.395 174.990 -0.072 0.000 1.258 35 C CA -0.171 58.820 59.018 -0.044 0.000 1.487 35 C CB 0.585 28.301 27.740 -0.040 0.000 2.165 35 C HN 0.723 nan 8.230 nan 0.000 0.483 36 V N 7.786 127.625 119.914 -0.125 0.000 2.407 36 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 36 V C -0.339 175.590 176.094 -0.275 0.000 1.018 36 V CA -0.244 61.937 62.300 -0.198 0.000 0.842 36 V CB 1.434 33.089 31.823 -0.279 0.000 0.996 36 V HN 0.795 nan 8.190 nan 0.000 0.426 37 L N 5.890 126.987 121.223 -0.209 0.000 2.317 37 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 37 L C -0.535 176.195 176.870 -0.233 0.000 1.024 37 L CA -0.476 54.228 54.840 -0.227 0.000 0.810 37 L CB 1.556 43.561 42.059 -0.091 0.000 1.240 37 L HN 0.363 nan 8.230 nan 0.000 0.427 38 L N 2.536 123.537 121.223 -0.370 0.000 2.325 38 L HA 0.547 4.886 4.340 -0.000 0.000 0.278 38 L C -0.183 176.654 176.870 -0.056 0.000 1.023 38 L CA -0.539 54.130 54.840 -0.285 0.000 0.811 38 L CB 1.837 43.619 42.059 -0.461 0.000 1.249 38 L HN 0.642 nan 8.230 nan 0.000 0.431 39 E N 0.792 120.993 120.200 0.003 0.000 2.263 39 E HA 0.792 5.142 4.350 -0.000 0.000 0.264 39 E C -0.187 176.409 176.600 -0.007 0.000 0.923 39 E CA -0.532 55.903 56.400 0.058 0.000 0.802 39 E CB 2.676 32.449 29.700 0.121 0.000 1.228 39 E HN 0.785 nan 8.360 nan 0.000 0.417 40 G N 1.067 109.876 108.800 0.016 0.000 2.441 40 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.222 40 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.222 40 G C -1.259 173.653 174.900 0.019 0.000 1.254 40 G CA -0.870 44.189 45.100 -0.069 0.000 0.959 40 G HN 0.436 nan 8.290 nan 0.000 0.474 41 E N 1.062 121.259 120.200 -0.005 0.000 2.127 41 E HA 0.393 4.742 4.350 -0.000 0.000 0.262 41 E C 0.915 177.601 176.600 0.142 0.000 1.144 41 E CA -0.053 56.416 56.400 0.115 0.000 1.144 41 E CB -0.110 29.688 29.700 0.163 0.000 1.297 41 E HN 0.479 nan 8.360 nan 0.000 0.469 42 I N -2.398 118.243 120.570 0.118 0.000 4.240 42 I HA 0.215 4.384 4.170 -0.000 0.000 0.331 42 I C 0.985 177.202 176.117 0.166 0.000 1.381 42 I CA -0.301 61.080 61.300 0.135 0.000 1.136 42 I CB 0.499 38.575 38.000 0.127 0.000 1.137 42 I HN -0.047 nan 8.210 nan 0.000 0.411 43 E N 2.263 122.536 120.200 0.121 0.000 2.136 43 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 43 E C 2.237 178.933 176.600 0.160 0.000 1.019 43 E CA 2.807 59.274 56.400 0.113 0.000 0.819 43 E CB -0.729 28.997 29.700 0.043 0.000 0.739 43 E HN 0.742 nan 8.360 nan 0.000 0.458 44 T N -1.911 112.702 114.554 0.099 0.000 3.035 44 T HA -0.090 4.259 4.350 -0.000 0.000 0.268 44 T C 1.873 176.594 174.700 0.035 0.000 1.109 44 T CA 1.076 63.212 62.100 0.060 0.000 1.119 44 T CB -0.367 68.518 68.868 0.028 0.000 0.900 44 T HN 0.223 nan 8.240 nan 0.000 0.503 45 S N 0.430 116.147 115.700 0.028 0.000 2.402 45 S HA -0.084 4.385 4.470 -0.000 0.000 0.229 45 S C 1.699 176.203 174.600 -0.160 0.000 1.021 45 S CA 0.444 58.574 58.200 -0.116 0.000 0.974 45 S CB -0.894 62.153 63.200 -0.254 0.000 0.800 45 S HN 0.622 nan 8.310 nan 0.000 0.484 46 Y N 2.783 123.043 120.300 -0.066 0.000 2.286 46 Y HA 0.067 4.617 4.550 -0.000 0.000 0.293 46 Y C 3.172 179.050 175.900 -0.036 0.000 1.124 46 Y CA 1.190 59.259 58.100 -0.052 0.000 1.178 46 Y CB -0.851 37.582 38.460 -0.044 0.000 1.010 46 Y HN 0.543 nan 8.280 nan 0.000 0.536 47 T N -3.357 111.269 114.554 0.121 0.000 3.040 47 T HA 0.118 4.467 4.350 -0.000 0.000 0.252 47 T C 1.140 175.858 174.700 0.030 0.000 1.064 47 T CA 0.418 62.558 62.100 0.067 0.000 1.110 47 T CB 0.143 69.043 68.868 0.055 0.000 0.921 47 T HN 0.039 nan 8.240 nan 0.000 0.480 48 K N 0.763 121.172 120.400 0.015 0.000 2.589 48 K HA 0.617 4.937 4.320 -0.000 0.000 0.198 48 K C 0.693 177.281 176.600 -0.021 0.000 1.114 48 K CA 0.300 56.586 56.287 -0.002 0.000 1.070 48 K CB 1.094 33.593 32.500 -0.000 0.000 0.860 48 K HN 0.347 nan 8.250 nan 0.000 0.536 49 A N 2.042 124.839 122.820 -0.038 0.000 2.832 49 A HA -0.210 4.110 4.320 -0.000 0.000 0.280 49 A C -0.096 177.448 177.584 -0.068 0.000 1.464 49 A CA 1.332 53.328 52.037 -0.067 0.000 0.804 49 A CB -1.907 17.061 19.000 -0.054 0.000 1.020 49 A HN 0.430 nan 8.150 nan 0.000 0.563 50 D N -0.138 120.226 120.400 -0.061 0.000 2.365 50 D HA 0.409 5.049 4.640 -0.000 0.000 0.237 50 D C 0.875 177.128 176.300 -0.079 0.000 1.190 50 D CA -0.280 53.687 54.000 -0.055 0.000 0.867 50 D CB 0.217 40.996 40.800 -0.034 0.000 1.050 50 D HN 0.223 nan 8.370 nan 0.000 0.491 51 N N 1.349 120.002 118.700 -0.079 0.000 2.398 51 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 51 N C 1.395 176.867 175.510 -0.063 0.000 1.122 51 N CA 0.192 53.189 53.050 -0.089 0.000 0.866 51 N CB 0.217 38.658 38.487 -0.078 0.000 0.970 51 N HN 0.442 nan 8.380 nan 0.000 0.462 52 S N -0.671 114.997 115.700 -0.053 0.000 2.515 52 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 52 S C 1.539 176.102 174.600 -0.062 0.000 0.987 52 S CA 0.555 58.726 58.200 -0.048 0.000 0.936 52 S CB -0.350 62.822 63.200 -0.047 0.000 0.766 52 S HN 0.112 nan 8.310 nan 0.000 0.528 53 V N -1.510 118.373 119.914 -0.051 0.000 3.376 53 V HA 0.527 4.647 4.120 -0.000 0.000 0.313 53 V C 0.055 176.221 176.094 0.120 0.000 1.393 53 V CA -0.630 61.660 62.300 -0.017 0.000 1.125 53 V CB -0.600 31.246 31.823 0.038 0.000 1.037 53 V HN 0.335 nan 8.190 nan 0.000 0.440 54 I N 1.685 122.261 120.570 0.010 0.000 2.321 54 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 54 I C 0.044 176.191 176.117 0.050 0.000 0.998 54 I CA -0.412 60.869 61.300 -0.031 0.000 1.227 54 I CB 1.663 39.556 38.000 -0.178 0.000 1.368 54 I HN -0.018 nan 8.210 nan 0.000 0.466 55 V N 6.463 126.431 119.914 0.091 0.000 2.508 55 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 55 V C 0.966 177.130 176.094 0.115 0.000 1.041 55 V CA -0.593 61.708 62.300 0.001 0.000 1.016 55 V CB 1.226 32.915 31.823 -0.224 0.000 0.984 55 V HN 0.875 nan 8.190 nan 0.000 0.478 56 A N 4.105 126.974 122.820 0.082 0.000 2.511 56 A HA 0.285 4.605 4.320 -0.000 0.000 0.242 56 A C 1.690 179.328 177.584 0.089 0.000 1.069 56 A CA 0.435 52.525 52.037 0.089 0.000 0.763 56 A CB 0.174 19.207 19.000 0.055 0.000 1.001 56 A HN 1.173 nan 8.150 nan 0.000 0.498 57 T N -0.027 114.593 114.554 0.110 0.000 2.778 57 T HA -0.277 4.073 4.350 -0.000 0.000 0.269 57 T C 1.233 175.935 174.700 0.003 0.000 1.050 57 T CA 2.245 64.361 62.100 0.027 0.000 1.137 57 T CB -0.574 68.315 68.868 0.035 0.000 0.860 57 T HN 0.749 nan 8.240 nan 0.000 0.468 58 D N 0.678 121.092 120.400 0.024 0.000 2.221 58 D HA -0.077 4.562 4.640 -0.000 0.000 0.204 58 D C 2.118 178.436 176.300 0.030 0.000 0.982 58 D CA 1.238 55.252 54.000 0.023 0.000 0.857 58 D CB -0.308 40.513 40.800 0.035 0.000 0.934 58 D HN 0.471 nan 8.370 nan 0.000 0.475 59 S N -0.800 114.931 115.700 0.052 0.000 2.425 59 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 59 S C 1.965 176.627 174.600 0.104 0.000 1.024 59 S CA 0.100 58.352 58.200 0.085 0.000 0.951 59 S CB -0.064 63.205 63.200 0.115 0.000 0.796 59 S HN 0.338 nan 8.310 nan 0.000 0.498 60 I N 1.803 122.419 120.570 0.075 0.000 2.226 60 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 60 I C 2.565 178.690 176.117 0.013 0.000 1.100 60 I CA 1.225 62.583 61.300 0.096 0.000 1.374 60 I CB -0.283 37.648 38.000 -0.115 0.000 1.057 60 I HN 0.266 nan 8.210 nan 0.000 0.413 61 K N 1.151 121.503 120.400 -0.079 0.000 2.026 61 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 61 K C 1.906 178.323 176.600 -0.305 0.000 1.048 61 K CA 1.788 57.933 56.287 -0.236 0.000 0.929 61 K CB -0.072 32.316 32.500 -0.187 0.000 0.713 61 K HN 0.267 nan 8.250 nan 0.000 0.439 62 N N 0.338 118.988 118.700 -0.084 0.000 2.166 62 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 62 N C 1.706 177.217 175.510 0.002 0.000 1.019 62 N CA 1.722 54.787 53.050 0.025 0.000 0.856 62 N CB -0.765 37.769 38.487 0.078 0.000 0.993 62 N HN 0.246 nan 8.380 nan 0.000 0.426 63 T N 1.902 116.450 114.554 -0.010 0.000 2.788 63 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 63 T C 2.073 176.712 174.700 -0.102 0.000 1.044 63 T CA 0.601 62.652 62.100 -0.082 0.000 1.139 63 T CB -0.142 68.697 68.868 -0.049 0.000 0.867 63 T HN 0.195 nan 8.240 nan 0.000 0.454 64 I N -0.065 120.464 120.570 -0.069 0.000 2.127 64 I HA -0.208 3.961 4.170 -0.000 0.000 0.241 64 I C 2.236 178.402 176.117 0.081 0.000 1.075 64 I CA 1.537 62.819 61.300 -0.028 0.000 1.334 64 I CB -0.448 37.480 38.000 -0.120 0.000 1.040 64 I HN 0.222 nan 8.210 nan 0.000 0.405 65 Y N 0.742 121.084 120.300 0.070 0.000 2.128 65 Y HA -0.232 4.317 4.550 -0.001 0.000 0.284 65 Y C 2.459 178.383 175.900 0.040 0.000 1.154 65 Y CA 1.210 59.345 58.100 0.059 0.000 1.149 65 Y CB -0.911 37.575 38.460 0.044 0.000 0.976 65 Y HN 0.107 nan 8.280 nan 0.000 0.505 66 I N -0.855 119.807 120.570 0.153 0.000 2.202 66 I HA -0.289 3.880 4.170 -0.000 0.000 0.242 66 I C 2.162 178.293 176.117 0.022 0.000 1.091 66 I CA 1.722 63.059 61.300 0.061 0.000 1.368 66 I CB -0.554 37.449 38.000 0.004 0.000 1.058 66 I HN 0.174 nan 8.210 nan 0.000 0.410 67 T N 0.745 115.282 114.554 -0.027 0.000 2.759 67 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 67 T C 1.938 176.731 174.700 0.156 0.000 1.042 67 T CA 1.458 63.537 62.100 -0.035 0.000 1.140 67 T CB -0.325 68.454 68.868 -0.148 0.000 0.864 67 T HN 0.480 nan 8.240 nan 0.000 0.455 68 A N 1.232 124.213 122.820 0.270 0.000 2.014 68 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 68 A C 2.175 179.808 177.584 0.082 0.000 1.163 68 A CA 1.601 53.790 52.037 0.254 0.000 0.652 68 A CB -0.369 18.724 19.000 0.156 0.000 0.808 68 A HN 0.352 nan 8.150 nan 0.000 0.449 69 K N 0.319 120.765 120.400 0.076 0.000 2.103 69 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 69 K C 1.569 178.175 176.600 0.009 0.000 1.052 69 K CA 1.635 57.941 56.287 0.032 0.000 0.945 69 K CB -0.252 32.269 32.500 0.036 0.000 0.722 69 K HN 0.540 nan 8.250 nan 0.000 0.443 70 Q N 0.179 119.986 119.800 0.013 0.000 2.246 70 Q HA 0.216 4.556 4.340 -0.000 0.000 0.202 70 Q C -0.648 175.346 176.000 -0.009 0.000 0.883 70 Q CA -0.157 55.642 55.803 -0.007 0.000 0.952 70 Q CB 0.471 29.201 28.738 -0.014 0.000 1.078 70 Q HN 0.232 nan 8.270 nan 0.000 0.493 71 N N 0.681 119.387 118.700 0.009 0.000 2.610 71 N HA 0.330 5.069 4.740 -0.000 0.000 0.264 71 N C -2.972 172.529 175.510 -0.016 0.000 1.348 71 N CA -1.484 51.574 53.050 0.013 0.000 0.819 71 N CB 2.272 40.798 38.487 0.065 0.000 1.521 71 N HN -0.161 nan 8.380 nan 0.000 0.497 72 P HA 0.049 nan 4.420 nan 0.000 0.271 72 P C 0.868 178.084 177.300 -0.139 0.000 1.216 72 P CA -0.173 62.846 63.100 -0.135 0.000 0.771 72 P CB 0.765 32.392 31.700 -0.122 0.000 0.864 73 V N -0.080 119.603 119.914 -0.385 0.000 3.646 73 V HA 0.184 4.304 4.120 -0.000 0.000 0.277 73 V C 0.664 176.454 176.094 -0.506 0.000 1.274 73 V CA 0.523 62.443 62.300 -0.635 0.000 1.164 73 V CB -0.784 30.533 31.823 -0.844 0.000 0.926 73 V HN 0.631 nan 8.190 nan 0.000 0.442 74 T N 1.686 116.005 114.554 -0.392 0.000 2.993 74 T HA 0.556 4.906 4.350 -0.000 0.000 0.312 74 T C -3.088 171.521 174.700 -0.152 0.000 1.115 74 T CA -1.139 60.778 62.100 -0.306 0.000 1.027 74 T CB 2.148 70.730 68.868 -0.477 0.000 1.116 74 T HN 0.259 nan 8.240 nan 0.000 0.464 75 P HA 0.274 nan 4.420 nan 0.000 0.271 75 P C -2.078 175.137 177.300 -0.141 0.000 1.218 75 P CA -1.387 61.666 63.100 -0.078 0.000 0.780 75 P CB 0.413 32.131 31.700 0.030 0.000 0.901 76 P HA -0.178 nan 4.420 nan 0.000 0.219 76 P C 1.014 178.220 177.300 -0.158 0.000 1.146 76 P CA 1.407 64.447 63.100 -0.100 0.000 0.808 76 P CB 0.255 31.889 31.700 -0.110 0.000 0.779 77 E N -0.114 119.865 120.200 -0.369 0.000 2.097 77 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 77 E C 2.013 178.307 176.600 -0.510 0.000 1.000 77 E CA 0.901 56.923 56.400 -0.630 0.000 0.804 77 E CB -1.122 27.665 29.700 -1.522 0.000 0.740 77 E HN 0.139 nan 8.360 nan 0.000 0.454 78 L N -0.103 120.874 121.223 -0.410 0.000 1.948 78 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 78 L C 2.052 178.846 176.870 -0.126 0.000 1.074 78 L CA 1.768 56.481 54.840 -0.212 0.000 0.753 78 L CB -1.025 40.973 42.059 -0.102 0.000 0.888 78 L HN 0.181 nan 8.230 nan 0.000 0.432 79 F N 0.645 120.477 119.950 -0.196 0.000 2.115 79 F HA -0.218 4.308 4.527 -0.001 0.000 0.300 79 F C 2.188 177.912 175.800 -0.127 0.000 1.092 79 F CA 1.994 59.901 58.000 -0.154 0.000 1.245 79 F CB -1.031 37.874 39.000 -0.158 0.000 0.995 79 F HN 0.199 nan 8.300 nan 0.000 0.481 80 G N -1.464 107.231 108.800 -0.175 0.000 2.450 80 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 80 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 80 G C 1.806 176.570 174.900 -0.227 0.000 1.130 80 G CA 1.020 45.990 45.100 -0.217 0.000 0.760 80 G HN 0.451 nan 8.290 nan 0.000 0.557 81 S N -0.043 115.531 115.700 -0.210 0.000 2.388 81 S HA 0.119 4.589 4.470 -0.000 0.000 0.223 81 S C 2.251 176.750 174.600 -0.168 0.000 1.034 81 S CA 0.168 58.273 58.200 -0.159 0.000 0.963 81 S CB -0.083 63.020 63.200 -0.162 0.000 0.827 81 S HN 0.359 nan 8.310 nan 0.000 0.481 82 I N 1.145 121.583 120.570 -0.220 0.000 2.361 82 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 82 I C 2.184 178.161 176.117 -0.234 0.000 1.133 82 I CA 0.859 62.034 61.300 -0.208 0.000 1.413 82 I CB -0.196 37.674 38.000 -0.216 0.000 1.073 82 I HN 0.253 nan 8.210 nan 0.000 0.424 83 L N 0.909 121.922 121.223 -0.350 0.000 2.127 83 L HA 0.132 4.472 4.340 -0.000 0.000 0.203 83 L C 2.335 179.205 176.870 0.000 0.000 1.080 83 L CA 1.749 56.417 54.840 -0.287 0.000 0.768 83 L CB -1.042 40.720 42.059 -0.495 0.000 0.924 83 L HN 0.105 nan 8.230 nan 0.000 0.444 84 G N -1.657 107.133 108.800 -0.016 0.000 2.432 84 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 84 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 84 G C 1.419 176.362 174.900 0.073 0.000 1.135 84 G CA 1.225 46.364 45.100 0.066 0.000 0.767 84 G HN 0.413 nan 8.290 nan 0.000 0.550 85 T N -0.316 114.235 114.554 -0.004 0.000 2.770 85 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 85 T C 2.004 176.678 174.700 -0.042 0.000 1.039 85 T CA 1.318 63.404 62.100 -0.022 0.000 1.142 85 T CB -0.324 68.513 68.868 -0.050 0.000 0.868 85 T HN 0.602 nan 8.240 nan 0.000 0.435 86 H N 0.283 119.244 119.070 -0.182 0.000 2.400 86 H HA -0.154 4.402 4.556 -0.001 0.000 0.295 86 H C 1.719 176.842 175.328 -0.341 0.000 1.118 86 H CA 1.860 57.724 56.048 -0.307 0.000 1.256 86 H CB -0.435 29.060 29.762 -0.445 0.000 1.365 86 H HN 0.357 nan 8.280 nan 0.000 0.502 87 F N 0.377 120.339 119.950 0.020 0.000 2.084 87 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 87 F C 2.635 178.434 175.800 -0.001 0.000 1.111 87 F CA 1.430 59.471 58.000 0.069 0.000 1.224 87 F CB -0.556 38.501 39.000 0.095 0.000 0.991 87 F HN 0.338 nan 8.300 nan 0.000 0.471 88 I N -1.526 119.118 120.570 0.123 0.000 2.493 88 I HA -0.140 4.030 4.170 -0.000 0.000 0.254 88 I C 1.682 177.785 176.117 -0.024 0.000 1.160 88 I CA 1.611 62.947 61.300 0.060 0.000 1.445 88 I CB -0.559 37.473 38.000 0.053 0.000 1.086 88 I HN 0.176 nan 8.210 nan 0.000 0.433 89 E N 1.283 121.408 120.200 -0.124 0.000 2.230 89 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 89 E C 1.714 178.136 176.600 -0.297 0.000 0.987 89 E CA 0.593 56.885 56.400 -0.179 0.000 0.841 89 E CB 0.094 29.679 29.700 -0.191 0.000 0.783 89 E HN 0.411 nan 8.360 nan 0.000 0.481 90 K N -0.038 120.045 120.400 -0.528 0.000 2.426 90 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 90 K C -0.793 175.314 176.600 -0.822 0.000 1.028 90 K CA 0.417 56.215 56.287 -0.815 0.000 1.047 90 K CB 0.348 32.106 32.500 -1.237 0.000 0.821 90 K HN -0.067 nan 8.250 nan 0.000 0.513 91 Y N 0.212 120.490 120.300 -0.037 0.000 2.361 91 Y HA 0.267 4.817 4.550 -0.001 0.000 0.328 91 Y C -0.034 175.920 175.900 0.090 0.000 1.044 91 Y CA -1.572 56.571 58.100 0.071 0.000 1.085 91 Y CB 1.461 39.945 38.460 0.040 0.000 1.194 91 Y HN -0.027 nan 8.280 nan 0.000 0.438 92 N N 1.104 119.989 118.700 0.308 0.000 2.446 92 N HA -0.130 4.610 4.740 -0.000 0.000 0.179 92 N C 1.105 176.755 175.510 0.233 0.000 1.054 92 N CA 0.800 53.984 53.050 0.224 0.000 0.905 92 N CB -0.015 38.574 38.487 0.171 0.000 0.973 92 N HN 0.774 nan 8.380 nan 0.000 0.448 93 H N 0.308 119.377 119.070 -0.001 0.000 2.548 93 H HA 0.197 4.753 4.556 -0.000 0.000 0.268 93 H C 0.286 175.345 175.328 -0.449 0.000 0.975 93 H CA -0.349 55.594 56.048 -0.174 0.000 1.195 93 H CB -0.031 29.692 29.762 -0.066 0.000 1.397 93 H HN 0.005 nan 8.280 nan 0.000 0.572 94 I N 3.038 123.342 120.570 -0.442 0.000 2.325 94 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 94 I C 0.514 176.469 176.117 -0.270 0.000 1.019 94 I CA -0.464 60.604 61.300 -0.386 0.000 1.302 94 I CB 0.960 38.853 38.000 -0.177 0.000 1.401 94 I HN 0.249 nan 8.210 nan 0.000 0.485 95 H N 4.495 123.568 119.070 0.005 0.000 2.874 95 H HA 0.524 5.080 4.556 -0.000 0.000 0.264 95 H C 0.289 175.609 175.328 -0.014 0.000 1.007 95 H CA 0.012 56.067 56.048 0.012 0.000 1.207 95 H CB 1.132 30.908 29.762 0.023 0.000 1.487 95 H HN 0.622 nan 8.280 nan 0.000 0.505 96 A N 0.701 123.539 122.820 0.030 0.000 2.488 96 A HA 0.717 5.036 4.320 -0.000 0.000 0.295 96 A C -1.037 176.424 177.584 -0.204 0.000 1.045 96 A CA -0.181 51.802 52.037 -0.089 0.000 0.703 96 A CB 1.178 20.166 19.000 -0.021 0.000 1.271 96 A HN 0.201 nan 8.150 nan 0.000 0.400 97 A N 2.538 125.171 122.820 -0.312 0.000 2.331 97 A HA 0.775 5.095 4.320 -0.000 0.000 0.320 97 A C -0.779 176.510 177.584 -0.491 0.000 1.138 97 A CA -0.508 51.356 52.037 -0.288 0.000 0.790 97 A CB 0.651 19.605 19.000 -0.077 0.000 1.206 97 A HN 0.835 nan 8.150 nan 0.000 0.470 98 H N 1.893 120.895 119.070 -0.113 0.000 2.587 98 H HA 0.463 5.019 4.556 -0.000 0.000 0.325 98 H C -1.257 174.011 175.328 -0.101 0.000 1.012 98 H CA -0.449 55.547 56.048 -0.085 0.000 1.213 98 H CB 1.680 31.396 29.762 -0.076 0.000 1.431 98 H HN 0.334 nan 8.280 nan 0.000 0.492 99 V N 4.042 123.957 119.914 0.002 0.000 2.409 99 V HA 0.152 4.272 4.120 -0.000 0.000 0.291 99 V C 0.010 176.091 176.094 -0.022 0.000 1.020 99 V CA -0.744 61.535 62.300 -0.035 0.000 0.848 99 V CB 1.732 33.519 31.823 -0.061 0.000 0.990 99 V HN 0.682 nan 8.190 nan 0.000 0.430 100 N N 4.030 122.716 118.700 -0.023 0.000 2.372 100 N HA 0.719 5.459 4.740 -0.000 0.000 0.291 100 N C -1.180 174.316 175.510 -0.023 0.000 1.024 100 N CA -0.450 52.584 53.050 -0.028 0.000 0.873 100 N CB 1.352 39.820 38.487 -0.032 0.000 1.206 100 N HN 0.606 nan 8.380 nan 0.000 0.486 101 I N 2.377 122.925 120.570 -0.037 0.000 2.498 101 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 101 I C -0.922 175.138 176.117 -0.094 0.000 1.032 101 I CA -1.090 60.187 61.300 -0.039 0.000 1.073 101 I CB 1.984 39.982 38.000 -0.002 0.000 1.251 101 I HN 0.104 nan 8.210 nan 0.000 0.426 102 V N 4.756 124.591 119.914 -0.132 0.000 2.444 102 V HA 0.342 4.462 4.120 -0.000 0.000 0.294 102 V C -0.337 175.531 176.094 -0.378 0.000 1.022 102 V CA -0.495 61.663 62.300 -0.237 0.000 0.850 102 V CB 1.685 33.364 31.823 -0.240 0.000 0.992 102 V HN 0.830 nan 8.190 nan 0.000 0.426 103 C N 4.908 123.997 119.300 -0.352 0.000 2.319 103 C HA 0.577 5.037 4.460 -0.000 0.000 0.335 103 C C 0.104 174.848 174.990 -0.410 0.000 1.274 103 C CA -0.815 57.999 59.018 -0.339 0.000 1.806 103 C CB -0.055 27.560 27.740 -0.209 0.000 2.329 103 C HN 0.789 nan 8.230 nan 0.000 0.524 104 H N 1.505 120.516 119.070 -0.099 0.000 2.458 104 H HA 0.330 4.885 4.556 -0.001 0.000 0.330 104 H C 0.002 175.188 175.328 -0.236 0.000 1.111 104 H CA -0.257 55.683 56.048 -0.180 0.000 1.245 104 H CB 0.910 30.527 29.762 -0.240 0.000 1.456 104 H HN 0.543 nan 8.280 nan 0.000 0.488 105 R N 2.094 122.517 120.500 -0.127 0.000 2.421 105 R HA 0.002 4.342 4.340 -0.000 0.000 0.305 105 R C -0.511 175.638 176.300 -0.253 0.000 1.039 105 R CA 0.413 56.440 56.100 -0.122 0.000 1.003 105 R CB 0.357 30.632 30.300 -0.041 0.000 0.959 105 R HN 0.562 nan 8.270 nan 0.000 0.427 106 W N 2.807 124.113 121.300 0.010 0.000 2.317 106 W HA 0.174 4.834 4.660 -0.000 0.000 0.290 106 W C -0.242 176.360 176.519 0.138 0.000 0.937 106 W CA -0.769 56.585 57.345 0.014 0.000 1.790 106 W CB 1.367 30.700 29.460 -0.211 0.000 1.847 106 W HN 0.443 nan 8.180 nan 0.000 0.411 107 T N 1.901 116.685 114.554 0.382 0.000 2.916 107 T HA 0.056 4.406 4.350 -0.000 0.000 0.303 107 T C 0.551 175.498 174.700 0.411 0.000 1.025 107 T CA -0.357 61.951 62.100 0.346 0.000 1.142 107 T CB 0.742 69.741 68.868 0.218 0.000 0.947 107 T HN 0.242 nan 8.240 nan 0.000 0.544 108 R N 2.993 123.675 120.500 0.304 0.000 2.484 108 R HA 0.130 4.470 4.340 -0.000 0.000 0.293 108 R C 0.309 176.588 176.300 -0.036 0.000 1.023 108 R CA -0.104 55.976 56.100 -0.033 0.000 1.037 108 R CB 0.193 30.466 30.300 -0.044 0.000 0.951 108 R HN 0.631 nan 8.270 nan 0.000 0.418 109 M N 3.069 122.590 119.600 -0.132 0.000 2.239 109 M HA -0.012 4.468 4.480 -0.000 0.000 0.348 109 M C -0.373 175.900 176.300 -0.046 0.000 1.239 109 M CA 0.462 55.721 55.300 -0.069 0.000 1.114 109 M CB 0.674 33.195 32.600 -0.131 0.000 1.641 109 M HN 0.435 nan 8.290 nan 0.000 0.453 110 D N 3.673 124.064 120.400 -0.015 0.000 2.313 110 D HA 0.336 4.975 4.640 -0.000 0.000 0.239 110 D C -0.850 175.445 176.300 -0.008 0.000 1.142 110 D CA -0.011 53.986 54.000 -0.006 0.000 0.847 110 D CB 0.692 41.496 40.800 0.006 0.000 1.082 110 D HN 0.195 nan 8.370 nan 0.000 0.480 111 I N 3.157 123.726 120.570 -0.001 0.000 2.382 111 I HA 0.115 4.284 4.170 -0.000 0.000 0.286 111 I C -0.138 175.981 176.117 0.004 0.000 1.002 111 I CA -0.984 60.316 61.300 0.000 0.000 1.135 111 I CB 1.008 39.017 38.000 0.015 0.000 1.288 111 I HN 0.358 nan 8.210 nan 0.000 0.448 112 D N 5.684 126.084 120.400 -0.000 0.000 2.740 112 D HA -0.225 4.415 4.640 -0.000 0.000 0.231 112 D C 1.271 177.570 176.300 -0.001 0.000 1.194 112 D CA 1.114 55.113 54.000 -0.000 0.000 0.673 112 D CB -0.917 39.882 40.800 -0.001 0.000 0.995 112 D HN 1.097 nan 8.370 nan 0.000 0.411 113 G N -0.331 108.469 108.800 -0.000 0.000 2.257 113 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.267 113 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.267 113 G C 0.423 175.321 174.900 -0.004 0.000 0.984 113 G CA 1.001 46.102 45.100 0.000 0.000 0.626 113 G HN 0.535 nan 8.290 nan 0.000 0.540 114 K N 1.743 122.138 120.400 -0.009 0.000 2.118 114 K HA 0.485 4.805 4.320 -0.000 0.000 0.267 114 K C -2.365 174.222 176.600 -0.021 0.000 0.991 114 K CA -1.680 54.595 56.287 -0.019 0.000 0.916 114 K CB 1.672 34.154 32.500 -0.030 0.000 1.041 114 K HN 0.086 nan 8.250 nan 0.000 0.455 115 P HA 0.022 nan 4.420 nan 0.000 0.287 115 P C -1.076 176.176 177.300 -0.081 0.000 1.294 115 P CA -0.135 62.941 63.100 -0.040 0.000 0.776 115 P CB 0.641 32.321 31.700 -0.033 0.000 0.889 116 H N 6.797 125.752 119.070 -0.191 0.000 2.848 116 H HA 0.071 4.627 4.556 -0.001 0.000 0.317 116 H C -1.142 173.984 175.328 -0.336 0.000 1.046 116 H CA -1.228 54.657 56.048 -0.272 0.000 1.470 116 H CB 1.026 30.605 29.762 -0.305 0.000 1.483 116 H HN 0.304 nan 8.280 nan 0.000 0.548 117 P HA -0.135 nan 4.420 nan 0.000 0.219 117 P C 0.319 177.535 177.300 -0.139 0.000 1.146 117 P CA 1.544 64.447 63.100 -0.330 0.000 0.808 117 P CB 0.210 31.706 31.700 -0.340 0.000 0.779 118 H N -3.735 115.326 119.070 -0.016 0.000 3.233 118 H HA 0.572 5.128 4.556 -0.000 0.000 0.232 118 H C -0.964 174.303 175.328 -0.101 0.000 1.322 118 H CA -0.461 55.595 56.048 0.014 0.000 1.043 118 H CB -0.017 29.800 29.762 0.093 0.000 2.572 118 H HN -0.198 nan 8.280 nan 0.000 0.597 119 S N 0.792 116.167 115.700 -0.542 0.000 2.546 119 S HA 0.690 5.159 4.470 -0.000 0.000 0.274 119 S C -1.430 172.641 174.600 -0.881 0.000 1.121 119 S CA -0.445 57.461 58.200 -0.489 0.000 0.887 119 S CB 1.804 64.708 63.200 -0.493 0.000 1.094 119 S HN 0.309 nan 8.310 nan 0.000 0.474 120 F N 1.002 120.932 119.950 -0.032 0.000 2.686 120 F HA 0.655 5.181 4.527 -0.001 0.000 0.311 120 F C -0.623 175.304 175.800 0.212 0.000 1.128 120 F CA -0.893 57.160 58.000 0.089 0.000 0.946 120 F CB 1.206 40.277 39.000 0.118 0.000 1.336 120 F HN 0.458 nan 8.300 nan 0.000 0.457 121 I N 1.453 122.333 120.570 0.518 0.000 2.582 121 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 121 I C -0.650 175.713 176.117 0.411 0.000 1.066 121 I CA -1.052 60.501 61.300 0.423 0.000 1.053 121 I CB 1.639 39.765 38.000 0.209 0.000 1.241 121 I HN 0.663 nan 8.210 nan 0.000 0.421 122 R N 5.690 126.335 120.500 0.242 0.000 2.441 122 R HA 0.105 4.444 4.340 -0.000 0.000 0.300 122 R C 0.171 176.459 176.300 -0.020 0.000 1.284 122 R CA 0.023 56.045 56.100 -0.130 0.000 1.069 122 R CB -0.209 29.892 30.300 -0.331 0.000 1.087 122 R HN 0.647 nan 8.270 nan 0.000 0.519 123 D N 1.056 121.470 120.400 0.024 0.000 2.336 123 D HA 0.071 4.710 4.640 -0.000 0.000 0.228 123 D C -0.628 175.686 176.300 0.024 0.000 1.120 123 D CA -0.184 53.842 54.000 0.043 0.000 0.839 123 D CB 0.256 41.102 40.800 0.076 0.000 0.932 123 D HN 0.283 nan 8.370 nan 0.000 0.509 124 S N -0.767 114.929 115.700 -0.007 0.000 2.614 124 S HA 0.125 4.595 4.470 -0.000 0.000 0.280 124 S C -0.679 173.906 174.600 -0.024 0.000 1.111 124 S CA -0.489 57.711 58.200 -0.000 0.000 0.847 124 S CB 1.406 64.624 63.200 0.029 0.000 1.079 124 S HN -0.118 nan 8.310 nan 0.000 0.452 125 E N 1.546 121.737 120.200 -0.015 0.000 2.511 125 E HA 0.141 4.490 4.350 -0.000 0.000 0.196 125 E C 0.451 177.054 176.600 0.007 0.000 1.066 125 E CA 0.225 56.616 56.400 -0.015 0.000 0.871 125 E CB 0.103 29.794 29.700 -0.015 0.000 0.863 125 E HN 0.560 nan 8.360 nan 0.000 0.520 126 E N 1.203 121.415 120.200 0.021 0.000 2.413 126 E HA -0.026 4.323 4.350 -0.000 0.000 0.263 126 E C -0.436 176.193 176.600 0.048 0.000 1.015 126 E CA 0.216 56.645 56.400 0.047 0.000 0.916 126 E CB 0.429 30.178 29.700 0.082 0.000 0.947 126 E HN -0.143 nan 8.360 nan 0.000 0.440 127 K N 3.761 124.191 120.400 0.049 0.000 2.395 127 K HA 0.398 4.718 4.320 -0.000 0.000 0.247 127 K C -0.586 176.045 176.600 0.051 0.000 0.973 127 K CA -0.887 55.404 56.287 0.006 0.000 0.828 127 K CB 1.894 34.359 32.500 -0.059 0.000 1.272 127 K HN 0.463 nan 8.250 nan 0.000 0.439 128 R N 1.963 122.441 120.500 -0.037 0.000 2.310 128 R HA 0.288 4.628 4.340 -0.000 0.000 0.324 128 R C -1.120 175.105 176.300 -0.124 0.000 0.955 128 R CA -0.306 55.761 56.100 -0.054 0.000 0.830 128 R CB 0.555 30.677 30.300 -0.296 0.000 1.154 128 R HN 0.711 nan 8.270 nan 0.000 0.458 129 N N 1.860 120.497 118.700 -0.105 0.000 2.362 129 N HA 0.489 5.229 4.740 -0.000 0.000 0.299 129 N C -1.240 174.179 175.510 -0.151 0.000 1.170 129 N CA -0.873 52.098 53.050 -0.132 0.000 0.825 129 N CB 2.452 40.868 38.487 -0.119 0.000 1.299 129 N HN 0.305 nan 8.380 nan 0.000 0.502 130 V N -2.148 117.690 119.914 -0.128 0.000 2.789 130 V HA 0.521 4.641 4.120 -0.000 0.000 0.311 130 V C -0.952 175.089 176.094 -0.088 0.000 1.073 130 V CA -0.824 61.403 62.300 -0.121 0.000 0.921 130 V CB 1.787 33.538 31.823 -0.120 0.000 1.009 130 V HN 0.667 nan 8.190 nan 0.000 0.426 131 Q N 2.354 122.109 119.800 -0.075 0.000 2.325 131 Q HA 0.702 5.042 4.340 -0.000 0.000 0.262 131 Q C -1.519 174.473 176.000 -0.013 0.000 0.968 131 Q CA -0.578 55.202 55.803 -0.038 0.000 0.877 131 Q CB 2.079 30.797 28.738 -0.033 0.000 1.253 131 Q HN 0.842 nan 8.270 nan 0.000 0.448 132 V N 4.213 124.119 119.914 -0.013 0.000 2.409 132 V HA 0.269 4.389 4.120 -0.000 0.000 0.291 132 V C -0.781 175.313 176.094 -0.001 0.000 1.020 132 V CA -0.779 61.515 62.300 -0.010 0.000 0.848 132 V CB 1.776 33.566 31.823 -0.055 0.000 0.990 132 V HN 0.720 nan 8.190 nan 0.000 0.430 133 D N 4.026 124.439 120.400 0.022 0.000 2.427 133 D HA 0.341 4.980 4.640 -0.000 0.000 0.226 133 D C -0.435 175.826 176.300 -0.066 0.000 1.076 133 D CA -0.071 53.919 54.000 -0.018 0.000 0.849 133 D CB 2.129 42.998 40.800 0.116 0.000 1.052 133 D HN 0.268 nan 8.370 nan 0.000 0.515 134 V N 3.006 122.833 119.914 -0.146 0.000 2.318 134 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 134 V C 0.334 176.366 176.094 -0.105 0.000 1.030 134 V CA -0.700 61.548 62.300 -0.086 0.000 0.844 134 V CB 1.290 33.076 31.823 -0.062 0.000 1.015 134 V HN 0.194 nan 8.190 nan 0.000 0.460 135 V N 3.622 123.510 119.914 -0.043 0.000 2.417 135 V HA 0.354 4.473 4.120 -0.000 0.000 0.291 135 V C 0.309 176.412 176.094 0.015 0.000 1.024 135 V CA -0.881 61.412 62.300 -0.013 0.000 0.861 135 V CB 1.618 33.449 31.823 0.014 0.000 0.985 135 V HN 0.923 nan 8.190 nan 0.000 0.436 136 E N 3.255 123.478 120.200 0.038 0.000 2.529 136 E HA 0.248 4.597 4.350 -0.000 0.000 0.259 136 E C 1.278 177.886 176.600 0.013 0.000 0.966 136 E CA 0.989 57.412 56.400 0.039 0.000 0.937 136 E CB 0.363 30.108 29.700 0.075 0.000 0.923 136 E HN 1.152 nan 8.360 nan 0.000 0.468 137 G N 4.174 112.981 108.800 0.011 0.000 2.379 137 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.297 137 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.297 137 G C 0.457 175.364 174.900 0.011 0.000 1.004 137 G CA 1.109 46.213 45.100 0.007 0.000 0.921 137 G HN 0.579 nan 8.290 nan 0.000 0.511 138 K N -1.230 119.181 120.400 0.019 0.000 2.553 138 K HA 0.488 4.808 4.320 -0.000 0.000 0.205 138 K C 1.591 178.213 176.600 0.035 0.000 1.168 138 K CA 0.776 57.078 56.287 0.024 0.000 1.043 138 K CB 0.780 33.294 32.500 0.023 0.000 0.967 138 K HN 1.396 nan 8.250 nan 0.000 0.585 139 G N 1.459 110.283 108.800 0.040 0.000 2.547 139 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.271 139 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.271 139 G C -0.467 174.473 174.900 0.066 0.000 1.209 139 G CA -0.071 45.066 45.100 0.061 0.000 0.959 139 G HN 0.122 nan 8.290 nan 0.000 0.563 140 I N 1.431 122.069 120.570 0.114 0.000 2.468 140 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 140 I C -1.232 174.980 176.117 0.158 0.000 1.038 140 I CA -0.648 60.730 61.300 0.129 0.000 1.083 140 I CB 1.848 39.944 38.000 0.161 0.000 1.223 140 I HN 0.292 nan 8.210 nan 0.000 0.443 141 D N 7.839 128.300 120.400 0.102 0.000 2.249 141 D HA 0.479 5.119 4.640 -0.000 0.000 0.246 141 D C -0.191 176.186 176.300 0.129 0.000 1.114 141 D CA 0.050 54.113 54.000 0.105 0.000 0.854 141 D CB 2.260 43.103 40.800 0.071 0.000 1.132 141 D HN 0.323 nan 8.370 nan 0.000 0.461 142 I N 2.065 122.756 120.570 0.202 0.000 2.389 142 I HA 0.241 4.410 4.170 -0.000 0.000 0.288 142 I C 0.212 176.491 176.117 0.270 0.000 0.999 142 I CA -0.710 60.723 61.300 0.222 0.000 1.129 142 I CB 1.525 39.674 38.000 0.249 0.000 1.288 142 I HN -0.092 nan 8.210 nan 0.000 0.444 143 K N 4.099 124.559 120.400 0.100 0.000 2.265 143 K HA 0.498 4.818 4.320 -0.000 0.000 0.267 143 K C -0.670 175.843 176.600 -0.145 0.000 0.994 143 K CA -0.296 55.981 56.287 -0.017 0.000 0.860 143 K CB 1.912 34.378 32.500 -0.056 0.000 1.099 143 K HN 0.471 nan 8.250 nan 0.000 0.448 144 S N 1.216 116.666 115.700 -0.416 0.000 2.509 144 S HA 0.575 5.044 4.470 -0.000 0.000 0.297 144 S C -0.889 172.990 174.600 -1.201 0.000 1.118 144 S CA -0.652 57.128 58.200 -0.699 0.000 1.074 144 S CB 1.313 64.079 63.200 -0.724 0.000 1.038 144 S HN 0.717 nan 8.310 nan 0.000 0.498 145 S N 1.678 116.927 115.700 -0.752 0.000 2.656 145 S HA 0.799 5.268 4.470 -0.000 0.000 0.273 145 S C -1.673 172.863 174.600 -0.106 0.000 1.168 145 S CA -1.038 56.764 58.200 -0.663 0.000 0.817 145 S CB 0.668 63.643 63.200 -0.375 0.000 1.146 145 S HN 0.618 nan 8.310 nan 0.000 0.475 146 L N -0.500 120.796 121.223 0.122 0.000 2.386 146 L HA 1.008 5.348 4.340 -0.000 0.000 0.271 146 L C -0.396 176.538 176.870 0.106 0.000 0.993 146 L CA -0.541 54.444 54.840 0.243 0.000 0.819 146 L CB 1.638 43.943 42.059 0.410 0.000 1.294 146 L HN 1.037 nan 8.230 nan 0.000 0.414 147 S N -0.145 115.600 115.700 0.074 0.000 2.651 147 S HA 0.865 5.335 4.470 -0.000 0.000 0.279 147 S C 0.492 175.112 174.600 0.033 0.000 1.148 147 S CA -0.265 57.954 58.200 0.032 0.000 0.837 147 S CB 1.241 64.439 63.200 -0.003 0.000 1.138 147 S HN 2.278 nan 8.310 nan 0.000 0.478 148 G N -0.402 108.406 108.800 0.014 0.000 2.143 148 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.248 148 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.248 148 G C -0.379 174.526 174.900 0.008 0.000 0.991 148 G CA 0.306 45.411 45.100 0.008 0.000 0.689 148 G HN 1.332 nan 8.290 nan 0.000 0.522 149 L N 2.030 123.256 121.223 0.005 0.000 2.255 149 L HA 0.757 5.097 4.340 -0.000 0.000 0.289 149 L C 0.089 176.924 176.870 -0.058 0.000 1.046 149 L CA -0.228 54.606 54.840 -0.009 0.000 0.816 149 L CB 1.289 43.351 42.059 0.004 0.000 1.197 149 L HN 0.079 nan 8.230 nan 0.000 0.427 150 T N 5.450 119.966 114.554 -0.063 0.000 2.779 150 T HA 0.689 5.038 4.350 -0.000 0.000 0.280 150 T C -0.526 174.105 174.700 -0.115 0.000 0.987 150 T CA -0.438 61.613 62.100 -0.082 0.000 0.966 150 T CB 1.345 70.190 68.868 -0.039 0.000 0.933 150 T HN 0.551 nan 8.240 nan 0.000 0.442 151 V N 1.881 121.677 119.914 -0.196 0.000 2.962 151 V HA 0.922 5.041 4.120 -0.000 0.000 0.313 151 V C -1.088 174.936 176.094 -0.116 0.000 1.099 151 V CA -1.188 60.959 62.300 -0.255 0.000 0.971 151 V CB 2.000 33.397 31.823 -0.710 0.000 1.028 151 V HN 0.850 nan 8.190 nan 0.000 0.430 152 L N 2.571 123.820 121.223 0.043 0.000 2.445 152 L HA 0.802 5.142 4.340 -0.000 0.000 0.262 152 L C -0.876 176.123 176.870 0.215 0.000 0.974 152 L CA -0.518 54.387 54.840 0.109 0.000 0.822 152 L CB 2.131 44.161 42.059 -0.048 0.000 1.339 152 L HN 1.047 nan 8.230 nan 0.000 0.409 153 K N 1.252 121.743 120.400 0.150 0.000 2.443 153 K HA 0.459 4.778 4.320 -0.000 0.000 0.252 153 K C -0.224 176.318 176.600 -0.095 0.000 0.933 153 K CA -0.231 56.055 56.287 -0.002 0.000 0.792 153 K CB 1.934 34.340 32.500 -0.155 0.000 1.185 153 K HN 0.548 nan 8.250 nan 0.000 0.425 154 S N 1.120 116.765 115.700 -0.092 0.000 2.496 154 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 154 S C 0.731 175.282 174.600 -0.082 0.000 0.996 154 S CA 0.455 58.582 58.200 -0.121 0.000 0.927 154 S CB 0.006 63.163 63.200 -0.072 0.000 0.774 154 S HN 0.764 nan 8.310 nan 0.000 0.524 155 T N 0.501 115.019 114.554 -0.060 0.000 2.671 155 T HA 0.471 4.821 4.350 -0.000 0.000 0.300 155 T C -1.584 173.092 174.700 -0.040 0.000 1.238 155 T CA -0.555 61.532 62.100 -0.023 0.000 1.020 155 T CB 0.683 69.557 68.868 0.009 0.000 1.503 155 T HN 0.046 nan 8.240 nan 0.000 0.497 156 N N 0.583 119.283 118.700 -0.001 0.000 2.771 156 N HA -0.114 4.626 4.740 -0.000 0.000 0.249 156 N C -1.216 174.271 175.510 -0.039 0.000 1.069 156 N CA 1.332 54.376 53.050 -0.010 0.000 0.688 156 N CB -1.306 37.153 38.487 -0.047 0.000 0.928 156 N HN 0.689 nan 8.380 nan 0.000 0.551 157 S N -0.358 115.346 115.700 0.007 0.000 2.562 157 S HA 0.673 5.143 4.470 -0.000 0.000 0.274 157 S C -1.273 173.376 174.600 0.082 0.000 1.160 157 S CA -0.631 57.572 58.200 0.004 0.000 0.933 157 S CB 1.158 64.329 63.200 -0.049 0.000 1.100 157 S HN 0.243 nan 8.310 nan 0.000 0.468 158 Q N 2.204 122.066 119.800 0.103 0.000 2.544 158 Q HA 0.744 5.083 4.340 -0.000 0.000 0.291 158 Q C -1.749 174.360 176.000 0.181 0.000 1.068 158 Q CA -0.873 55.021 55.803 0.153 0.000 0.785 158 Q CB 2.042 30.917 28.738 0.229 0.000 1.481 158 Q HN 0.558 nan 8.270 nan 0.000 0.430 159 F N 2.487 122.408 119.950 -0.048 0.000 3.164 159 F HA 0.531 5.057 4.527 -0.000 0.000 0.375 159 F C -2.082 173.779 175.800 0.102 0.000 1.257 159 F CA -0.416 57.544 58.000 -0.067 0.000 1.171 159 F CB 0.971 39.935 39.000 -0.059 0.000 1.588 159 F HN 0.652 nan 8.300 nan 0.000 0.604 160 W N 3.003 124.015 121.300 -0.480 0.000 3.047 160 W HA 0.658 5.318 4.660 -0.000 0.000 0.341 160 W C 0.377 176.543 176.519 -0.588 0.000 1.225 160 W CA -1.456 55.492 57.345 -0.662 0.000 1.150 160 W CB 0.984 29.862 29.460 -0.969 0.000 1.470 160 W HN 1.090 nan 8.180 nan 0.000 0.578 161 G N 0.505 109.022 108.800 -0.472 0.000 2.176 161 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 161 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 161 G C -0.190 174.446 174.900 -0.440 0.000 0.979 161 G CA 0.258 45.154 45.100 -0.340 0.000 0.641 161 G HN 0.831 nan 8.290 nan 0.000 0.530 162 F N -0.129 119.577 119.950 -0.407 0.000 2.440 162 F HA 0.712 5.239 4.527 -0.000 0.000 0.323 162 F C 0.962 176.688 175.800 -0.124 0.000 1.192 162 F CA -1.642 56.190 58.000 -0.281 0.000 1.252 162 F CB 0.287 39.071 39.000 -0.359 0.000 1.214 162 F HN 0.159 nan 8.300 nan 0.000 0.578 163 L N 2.047 123.343 121.223 0.122 0.000 2.506 163 L HA 0.268 4.607 4.340 -0.000 0.000 0.281 163 L C -0.224 176.726 176.870 0.133 0.000 1.228 163 L CA 0.183 55.071 54.840 0.080 0.000 0.850 163 L CB 0.291 42.414 42.059 0.108 0.000 1.110 163 L HN 0.731 nan 8.230 nan 0.000 0.496 164 R N 3.216 123.752 120.500 0.061 0.000 2.621 164 R HA 0.535 4.875 4.340 -0.000 0.000 0.292 164 R C -1.459 174.887 176.300 0.076 0.000 0.969 164 R CA -0.762 55.386 56.100 0.080 0.000 0.887 164 R CB 1.857 32.159 30.300 0.002 0.000 1.180 164 R HN 0.812 nan 8.270 nan 0.000 0.450 165 D N -0.116 120.341 120.400 0.095 0.000 3.650 165 D HA -0.067 4.572 4.640 -0.000 0.000 0.341 165 D C 0.104 176.413 176.300 0.015 0.000 1.479 165 D CA -0.622 53.415 54.000 0.061 0.000 0.963 165 D CB -0.075 40.789 40.800 0.108 0.000 1.449 165 D HN 0.387 nan 8.370 nan 0.000 0.601 166 E N -0.474 119.665 120.200 -0.100 0.000 2.445 166 E HA 0.003 4.352 4.350 -0.000 0.000 0.189 166 E C 0.028 176.369 176.600 -0.432 0.000 1.069 166 E CA 0.300 56.550 56.400 -0.250 0.000 0.871 166 E CB -0.423 29.110 29.700 -0.278 0.000 0.991 166 E HN 0.531 nan 8.360 nan 0.000 0.481 167 Y N 0.595 120.918 120.300 0.040 0.000 2.445 167 Y HA 0.239 4.789 4.550 -0.000 0.000 0.247 167 Y C 0.646 176.577 175.900 0.052 0.000 1.129 167 Y CA -0.114 58.011 58.100 0.041 0.000 1.251 167 Y CB 0.720 39.204 38.460 0.041 0.000 1.176 167 Y HN -0.136 nan 8.280 nan 0.000 0.522 168 T N -0.005 114.652 114.554 0.171 0.000 2.909 168 T HA 0.388 4.737 4.350 -0.000 0.000 0.286 168 T C 0.988 175.758 174.700 0.116 0.000 1.002 168 T CA 0.307 62.506 62.100 0.165 0.000 1.074 168 T CB 1.476 70.464 68.868 0.200 0.000 0.984 168 T HN 0.335 nan 8.240 nan 0.000 0.495 169 T N -1.011 113.611 114.554 0.113 0.000 3.207 169 T HA 0.159 4.508 4.350 -0.000 0.000 0.277 169 T C 0.256 175.007 174.700 0.085 0.000 0.865 169 T CA -0.499 61.648 62.100 0.078 0.000 0.857 169 T CB -0.233 68.661 68.868 0.043 0.000 1.240 169 T HN 0.298 nan 8.240 nan 0.000 0.618 170 L N 3.260 124.548 121.223 0.109 0.000 2.540 170 L HA 0.312 4.651 4.340 -0.000 0.000 0.276 170 L C 0.297 177.305 176.870 0.231 0.000 1.212 170 L CA 0.402 55.312 54.840 0.117 0.000 0.893 170 L CB 0.122 42.208 42.059 0.045 0.000 1.138 170 L HN 0.152 nan 8.230 nan 0.000 0.491 171 K N 4.104 124.608 120.400 0.173 0.000 2.168 171 K HA 0.217 4.537 4.320 -0.000 0.000 0.258 171 K C -0.033 176.733 176.600 0.277 0.000 1.010 171 K CA -0.548 55.852 56.287 0.189 0.000 0.929 171 K CB 0.639 33.219 32.500 0.133 0.000 0.998 171 K HN 0.637 nan 8.250 nan 0.000 0.479 172 E N 0.319 120.641 120.200 0.204 0.000 2.376 172 E HA 0.150 4.500 4.350 -0.000 0.000 0.254 172 E C -0.259 176.379 176.600 0.063 0.000 1.213 172 E CA -0.153 56.306 56.400 0.098 0.000 0.945 172 E CB 1.258 30.861 29.700 -0.162 0.000 1.057 172 E HN 0.433 nan 8.360 nan 0.000 0.479 173 T N -0.761 113.699 114.554 -0.157 0.000 3.087 173 T HA 0.169 4.519 4.350 -0.000 0.000 0.351 173 T C -1.168 173.527 174.700 -0.009 0.000 1.520 173 T CA -0.661 61.493 62.100 0.090 0.000 1.111 173 T CB 0.428 69.412 68.868 0.192 0.000 1.353 173 T HN 0.606 nan 8.240 nan 0.000 0.481 174 W N 1.676 123.084 121.300 0.181 0.000 3.103 174 W HA 0.294 4.954 4.660 -0.000 0.000 0.325 174 W C 0.006 176.615 176.519 0.150 0.000 1.170 174 W CA -0.195 57.251 57.345 0.168 0.000 1.712 174 W CB 0.709 30.184 29.460 0.025 0.000 1.068 174 W HN 0.590 nan 8.180 nan 0.000 0.592 175 D N 0.724 121.300 120.400 0.294 0.000 2.788 175 D HA 0.303 4.943 4.640 -0.000 0.000 0.247 175 D C -0.511 175.892 176.300 0.172 0.000 1.236 175 D CA -0.138 53.982 54.000 0.200 0.000 0.898 175 D CB 1.333 42.239 40.800 0.177 0.000 1.401 175 D HN -0.027 nan 8.370 nan 0.000 0.549 176 R N 2.257 122.826 120.500 0.115 0.000 2.734 176 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 176 R C -0.721 175.570 176.300 -0.015 0.000 1.021 176 R CA -0.895 55.257 56.100 0.087 0.000 0.893 176 R CB 0.815 31.190 30.300 0.124 0.000 1.244 176 R HN 0.170 nan 8.270 nan 0.000 0.464 177 I N 1.717 122.220 120.570 -0.112 0.000 2.575 177 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 177 I C -0.421 175.631 176.117 -0.108 0.000 1.085 177 I CA -0.623 60.542 61.300 -0.224 0.000 1.403 177 I CB 1.085 38.788 38.000 -0.496 0.000 1.409 177 I HN 0.518 nan 8.210 nan 0.000 0.557 178 L N 5.888 127.056 121.223 -0.091 0.000 2.406 178 L HA 0.443 4.782 4.340 -0.000 0.000 0.270 178 L C -0.615 176.319 176.870 0.107 0.000 0.982 178 L CA 0.235 55.083 54.840 0.013 0.000 0.843 178 L CB 1.647 43.707 42.059 0.002 0.000 1.225 178 L HN 0.594 nan 8.230 nan 0.000 0.412 179 S N 3.270 119.021 115.700 0.086 0.000 2.526 179 S HA 0.907 5.377 4.470 -0.000 0.000 0.293 179 S C -0.784 173.847 174.600 0.050 0.000 1.092 179 S CA -0.064 58.191 58.200 0.091 0.000 0.980 179 S CB 1.670 64.936 63.200 0.110 0.000 1.048 179 S HN 0.890 nan 8.310 nan 0.000 0.483 180 T N 2.028 116.569 114.554 -0.022 0.000 2.769 180 T HA 0.463 4.812 4.350 -0.000 0.000 0.306 180 T C -2.269 172.378 174.700 -0.089 0.000 1.400 180 T CA -0.618 61.450 62.100 -0.055 0.000 1.007 180 T CB 1.474 70.319 68.868 -0.038 0.000 1.392 180 T HN 0.618 nan 8.240 nan 0.000 0.500 181 D N 1.254 121.615 120.400 -0.064 0.000 2.163 181 D HA 0.577 5.216 4.640 -0.000 0.000 0.248 181 D C -0.623 175.655 176.300 -0.038 0.000 1.035 181 D CA -0.142 53.824 54.000 -0.057 0.000 0.872 181 D CB 2.026 42.805 40.800 -0.036 0.000 1.183 181 D HN 0.291 nan 8.370 nan 0.000 0.445 182 V N 2.213 122.110 119.914 -0.028 0.000 2.417 182 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 182 V C -0.269 175.846 176.094 0.034 0.000 1.024 182 V CA -0.640 61.674 62.300 0.024 0.000 0.861 182 V CB 1.924 33.763 31.823 0.027 0.000 0.985 182 V HN 0.414 nan 8.190 nan 0.000 0.436 183 D N 3.817 124.242 120.400 0.042 0.000 2.381 183 D HA 0.700 5.339 4.640 -0.000 0.000 0.235 183 D C -0.577 175.684 176.300 -0.066 0.000 1.068 183 D CA -0.030 53.971 54.000 0.001 0.000 0.832 183 D CB 2.047 42.843 40.800 -0.006 0.000 1.101 183 D HN 0.699 nan 8.370 nan 0.000 0.515 184 A N 2.706 125.457 122.820 -0.116 0.000 2.359 184 A HA 0.636 4.955 4.320 -0.000 0.000 0.303 184 A C -0.530 176.980 177.584 -0.122 0.000 1.066 184 A CA -0.584 51.255 52.037 -0.330 0.000 0.730 184 A CB 1.500 20.208 19.000 -0.487 0.000 1.211 184 A HN 0.353 nan 8.150 nan 0.000 0.439 185 T N 2.534 116.988 114.554 -0.167 0.000 2.812 185 T HA 0.586 4.935 4.350 -0.000 0.000 0.282 185 T C -0.917 173.785 174.700 0.004 0.000 0.990 185 T CA -0.061 61.943 62.100 -0.160 0.000 0.960 185 T CB 0.510 69.276 68.868 -0.169 0.000 0.948 185 T HN 0.733 nan 8.240 nan 0.000 0.438 186 W N 2.377 123.583 121.300 -0.157 0.000 2.417 186 W HA 0.676 5.336 4.660 -0.000 0.000 0.315 186 W C -0.335 176.050 176.519 -0.223 0.000 1.045 186 W CA -1.098 56.110 57.345 -0.228 0.000 1.221 186 W CB 0.751 30.012 29.460 -0.332 0.000 1.309 186 W HN 0.458 nan 8.180 nan 0.000 0.453 187 Q N 3.267 123.026 119.800 -0.068 0.000 2.296 187 Q HA 0.215 4.555 4.340 -0.000 0.000 0.257 187 Q C -0.743 175.217 176.000 -0.066 0.000 0.942 187 Q CA -0.658 55.114 55.803 -0.051 0.000 0.939 187 Q CB 0.868 29.598 28.738 -0.014 0.000 1.198 187 Q HN 0.684 nan 8.270 nan 0.000 0.429 188 W N 3.072 124.419 121.300 0.078 0.000 2.093 188 W HA 0.138 4.798 4.660 -0.000 0.000 0.352 188 W C 0.581 177.004 176.519 -0.160 0.000 1.294 188 W CA -0.205 57.152 57.345 0.019 0.000 1.290 188 W CB 0.326 29.869 29.460 0.138 0.000 1.149 188 W HN 0.458 nan 8.180 nan 0.000 0.606 189 K N 2.887 123.269 120.400 -0.031 0.000 2.382 189 K HA -0.074 4.246 4.320 -0.000 0.000 0.275 189 K C 0.572 176.942 176.600 -0.384 0.000 1.009 189 K CA -0.525 55.655 56.287 -0.178 0.000 0.970 189 K CB 0.342 32.745 32.500 -0.161 0.000 0.934 189 K HN 0.557 nan 8.250 nan 0.000 0.479 190 N N 3.244 121.817 118.700 -0.211 0.000 2.292 190 N HA -0.104 4.636 4.740 -0.000 0.000 0.258 190 N C -1.211 174.129 175.510 -0.283 0.000 1.261 190 N CA 0.477 53.416 53.050 -0.185 0.000 0.845 190 N CB 0.166 38.621 38.487 -0.053 0.000 1.064 190 N HN 0.294 nan 8.380 nan 0.000 0.471 191 F N 0.847 120.855 119.950 0.095 0.000 2.425 191 F HA 0.184 4.711 4.527 -0.000 0.000 0.331 191 F C 1.869 177.703 175.800 0.057 0.000 1.085 191 F CA -0.730 57.322 58.000 0.088 0.000 1.028 191 F CB 1.568 40.624 39.000 0.093 0.000 1.177 191 F HN 0.553 nan 8.300 nan 0.000 0.487 192 S N 0.447 116.302 115.700 0.257 0.000 2.387 192 S HA 0.366 4.835 4.470 -0.000 0.000 0.226 192 S C 0.782 175.443 174.600 0.102 0.000 1.026 192 S CA 0.667 58.950 58.200 0.137 0.000 0.972 192 S CB -0.365 62.897 63.200 0.102 0.000 0.814 192 S HN 0.969 nan 8.310 nan 0.000 0.477 193 G N -0.585 108.272 108.800 0.095 0.000 2.554 193 G HA2 0.496 4.456 3.960 -0.000 0.000 0.306 193 G HA3 0.496 4.456 3.960 -0.000 0.000 0.306 193 G C 0.008 174.913 174.900 0.009 0.000 1.320 193 G CA -0.379 44.745 45.100 0.041 0.000 0.800 193 G HN 0.163 nan 8.290 nan 0.000 0.481 194 L N -0.415 120.792 121.223 -0.026 0.000 2.089 194 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 194 L C 3.090 179.911 176.870 -0.082 0.000 1.079 194 L CA 2.212 57.014 54.840 -0.064 0.000 0.758 194 L CB -0.126 41.894 42.059 -0.065 0.000 0.891 194 L HN 0.691 nan 8.230 nan 0.000 0.433 195 Q N 0.435 120.199 119.800 -0.060 0.000 1.998 195 Q HA -0.325 4.015 4.340 -0.000 0.000 0.209 195 Q C 1.985 177.926 176.000 -0.099 0.000 1.002 195 Q CA 2.450 58.213 55.803 -0.066 0.000 0.858 195 Q CB -0.357 28.358 28.738 -0.038 0.000 0.932 195 Q HN 0.425 nan 8.270 nan 0.000 0.416 196 E N -1.271 118.890 120.200 -0.065 0.000 2.118 196 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 196 E C 1.877 178.329 176.600 -0.247 0.000 0.992 196 E CA 1.279 57.634 56.400 -0.076 0.000 0.804 196 E CB 0.054 29.829 29.700 0.124 0.000 0.741 196 E HN 0.255 nan 8.360 nan 0.000 0.458 197 V N 0.688 120.423 119.914 -0.298 0.000 2.261 197 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 197 V C 2.438 178.394 176.094 -0.229 0.000 1.047 197 V CA 1.952 63.994 62.300 -0.429 0.000 1.015 197 V CB -0.495 31.121 31.823 -0.346 0.000 0.642 197 V HN 0.251 nan 8.190 nan 0.000 0.446 198 R N 0.419 120.819 120.500 -0.167 0.000 2.117 198 R HA -0.190 4.149 4.340 -0.000 0.000 0.243 198 R C 2.573 178.783 176.300 -0.149 0.000 1.143 198 R CA 1.859 57.888 56.100 -0.119 0.000 0.968 198 R CB -0.343 29.897 30.300 -0.101 0.000 0.863 198 R HN 0.720 nan 8.270 nan 0.000 0.444 199 S N -1.153 114.405 115.700 -0.237 0.000 2.414 199 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 199 S C 1.187 175.545 174.600 -0.403 0.000 1.022 199 S CA 0.724 58.741 58.200 -0.305 0.000 0.958 199 S CB -0.188 62.805 63.200 -0.346 0.000 0.797 199 S HN 0.478 nan 8.310 nan 0.000 0.493 200 H N 0.593 119.520 119.070 -0.238 0.000 2.555 200 H HA 0.382 4.938 4.556 -0.000 0.000 0.283 200 H C 1.579 176.614 175.328 -0.488 0.000 1.037 200 H CA 0.213 56.048 56.048 -0.356 0.000 1.169 200 H CB -0.037 29.445 29.762 -0.466 0.000 1.375 200 H HN 0.171 nan 8.280 nan 0.000 0.582 201 V N 1.779 121.608 119.914 -0.142 0.000 2.277 201 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 201 V C -0.466 175.617 176.094 -0.019 0.000 1.067 201 V CA 2.162 64.476 62.300 0.023 0.000 1.047 201 V CB -0.871 30.991 31.823 0.065 0.000 0.649 201 V HN 0.483 nan 8.190 nan 0.000 0.447 202 P HA -0.050 nan 4.420 nan 0.000 0.229 202 P C 1.366 178.674 177.300 0.013 0.000 1.160 202 P CA 0.853 63.967 63.100 0.025 0.000 0.777 202 P CB -0.102 31.617 31.700 0.031 0.000 0.814 203 K N -1.259 119.078 120.400 -0.105 0.000 2.360 203 K HA -0.115 4.204 4.320 -0.000 0.000 0.201 203 K C 1.508 178.171 176.600 0.105 0.000 1.046 203 K CA 1.154 57.412 56.287 -0.049 0.000 0.940 203 K CB -0.508 31.916 32.500 -0.125 0.000 0.748 203 K HN 0.204 nan 8.250 nan 0.000 0.465 204 F N 1.776 121.856 119.950 0.217 0.000 2.094 204 F HA -0.105 4.422 4.527 -0.000 0.000 0.291 204 F C 2.152 178.201 175.800 0.415 0.000 1.109 204 F CA 1.051 59.233 58.000 0.304 0.000 1.221 204 F CB -0.644 38.404 39.000 0.080 0.000 1.014 204 F HN -0.033 nan 8.300 nan 0.000 0.473 205 D N 0.250 120.934 120.400 0.473 0.000 2.084 205 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 205 D C 2.383 178.954 176.300 0.453 0.000 0.990 205 D CA 1.553 55.820 54.000 0.444 0.000 0.826 205 D CB -0.951 40.035 40.800 0.310 0.000 0.971 205 D HN 0.163 nan 8.370 nan 0.000 0.453 206 A N 0.525 123.529 122.820 0.307 0.000 1.915 206 A HA -0.264 4.055 4.320 -0.000 0.000 0.220 206 A C 2.354 180.053 177.584 0.192 0.000 1.198 206 A CA 2.809 54.975 52.037 0.214 0.000 0.647 206 A CB -1.110 17.976 19.000 0.143 0.000 0.825 206 A HN 0.319 nan 8.150 nan 0.000 0.456 207 T N -2.324 112.403 114.554 0.287 0.000 2.942 207 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 207 T C 1.392 176.053 174.700 -0.064 0.000 1.062 207 T CA 1.143 63.299 62.100 0.094 0.000 1.139 207 T CB -0.315 68.663 68.868 0.183 0.000 0.883 207 T HN 0.752 nan 8.240 nan 0.000 0.468 208 W N 2.733 124.139 121.300 0.177 0.000 2.315 208 W HA -0.146 4.514 4.660 -0.000 0.000 0.323 208 W C 2.542 179.069 176.519 0.013 0.000 1.233 208 W CA 1.549 59.026 57.345 0.219 0.000 1.267 208 W CB -0.910 28.812 29.460 0.436 0.000 1.160 208 W HN 0.230 nan 8.180 nan 0.000 0.474 209 A N 0.352 123.083 122.820 -0.147 0.000 1.881 209 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 209 A C 1.955 179.316 177.584 -0.370 0.000 1.215 209 A CA 3.466 55.265 52.037 -0.397 0.000 0.648 209 A CB -1.643 17.344 19.000 -0.022 0.000 0.832 209 A HN 0.417 nan 8.150 nan 0.000 0.455 210 T N 0.220 114.630 114.554 -0.241 0.000 2.665 210 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 210 T C 2.196 176.690 174.700 -0.343 0.000 1.035 210 T CA 2.139 64.091 62.100 -0.247 0.000 1.151 210 T CB -0.642 68.102 68.868 -0.206 0.000 0.862 210 T HN 0.707 nan 8.240 nan 0.000 0.438 211 A N 1.381 123.892 122.820 -0.515 0.000 1.908 211 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 211 A C 2.308 179.675 177.584 -0.361 0.000 1.181 211 A CA 1.959 53.662 52.037 -0.557 0.000 0.627 211 A CB -0.632 17.719 19.000 -1.081 0.000 0.818 211 A HN 0.424 nan 8.150 nan 0.000 0.445 212 R N -0.566 119.650 120.500 -0.474 0.000 2.082 212 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 212 R C 2.311 178.476 176.300 -0.224 0.000 1.136 212 R CA 1.786 57.662 56.100 -0.374 0.000 0.935 212 R CB -0.374 29.554 30.300 -0.619 0.000 0.842 212 R HN 0.725 nan 8.270 nan 0.000 0.430 213 E N -0.280 119.777 120.200 -0.238 0.000 2.048 213 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 213 E C 1.875 178.416 176.600 -0.099 0.000 1.021 213 E CA 2.218 58.531 56.400 -0.146 0.000 0.825 213 E CB -0.034 29.576 29.700 -0.150 0.000 0.756 213 E HN 0.204 nan 8.360 nan 0.000 0.454 214 V N 0.720 120.566 119.914 -0.114 0.000 2.380 214 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 214 V C 2.376 178.449 176.094 -0.034 0.000 1.063 214 V CA 2.218 64.473 62.300 -0.074 0.000 1.055 214 V CB -0.857 30.911 31.823 -0.093 0.000 0.657 214 V HN 0.361 nan 8.190 nan 0.000 0.455 215 T N 0.119 114.662 114.554 -0.019 0.000 2.701 215 T HA -0.095 4.254 4.350 -0.000 0.000 0.263 215 T C 1.886 176.614 174.700 0.047 0.000 1.040 215 T CA 1.242 63.364 62.100 0.035 0.000 1.147 215 T CB -0.309 68.607 68.868 0.080 0.000 0.865 215 T HN 0.154 nan 8.240 nan 0.000 0.426 216 L N 1.492 122.722 121.223 0.012 0.000 1.971 216 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 216 L C 2.464 179.385 176.870 0.087 0.000 1.072 216 L CA 1.842 56.706 54.840 0.040 0.000 0.758 216 L CB -0.887 41.165 42.059 -0.011 0.000 0.889 216 L HN 0.228 nan 8.230 nan 0.000 0.433 217 K N -1.424 118.995 120.400 0.031 0.000 2.057 217 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 217 K C 1.832 178.449 176.600 0.029 0.000 1.049 217 K CA 1.905 58.205 56.287 0.022 0.000 0.931 217 K CB -0.111 32.384 32.500 -0.008 0.000 0.714 217 K HN 0.343 nan 8.250 nan 0.000 0.440 218 T N 0.436 115.007 114.554 0.028 0.000 2.867 218 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 218 T C 1.348 176.068 174.700 0.033 0.000 1.057 218 T CA 1.137 63.245 62.100 0.013 0.000 1.136 218 T CB -0.316 68.543 68.868 -0.015 0.000 0.874 218 T HN 0.294 nan 8.240 nan 0.000 0.466 219 F N 2.234 122.150 119.950 -0.057 0.000 2.163 219 F HA 0.154 4.681 4.527 -0.000 0.000 0.297 219 F C 2.421 178.199 175.800 -0.037 0.000 1.094 219 F CA 0.747 58.715 58.000 -0.052 0.000 1.290 219 F CB -0.580 38.393 39.000 -0.046 0.000 1.017 219 F HN 0.133 nan 8.300 nan 0.000 0.483 220 A N 0.029 122.861 122.820 0.020 0.000 1.877 220 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 220 A C 2.128 179.641 177.584 -0.118 0.000 1.186 220 A CA 2.000 54.002 52.037 -0.058 0.000 0.620 220 A CB -0.798 18.224 19.000 0.036 0.000 0.822 220 A HN 0.541 nan 8.150 nan 0.000 0.443 221 E N -0.634 119.523 120.200 -0.072 0.000 2.250 221 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 221 E C -0.198 176.361 176.600 -0.069 0.000 0.986 221 E CA 0.111 56.478 56.400 -0.056 0.000 0.849 221 E CB 0.082 29.765 29.700 -0.028 0.000 0.797 221 E HN 0.553 nan 8.360 nan 0.000 0.482 222 D N 1.041 121.383 120.400 -0.096 0.000 2.343 222 D HA -0.035 4.605 4.640 -0.000 0.000 0.255 222 D C -0.307 175.940 176.300 -0.089 0.000 1.187 222 D CA -0.014 53.940 54.000 -0.078 0.000 0.875 222 D CB 0.438 41.190 40.800 -0.080 0.000 1.136 222 D HN -0.146 nan 8.370 nan 0.000 0.469 223 N N 3.294 121.969 118.700 -0.041 0.000 2.968 223 N HA 0.027 4.767 4.740 -0.000 0.000 0.271 223 N C -1.162 174.348 175.510 -0.001 0.000 1.174 223 N CA -0.032 53.006 53.050 -0.020 0.000 1.096 223 N CB 0.009 38.508 38.487 0.020 0.000 1.403 223 N HN 0.231 nan 8.380 nan 0.000 0.522 224 S N 0.607 116.287 115.700 -0.033 0.000 2.681 224 S HA 0.717 5.186 4.470 -0.000 0.000 0.299 224 S C 0.478 175.077 174.600 -0.001 0.000 1.113 224 S CA -0.517 57.674 58.200 -0.015 0.000 1.013 224 S CB 1.368 64.546 63.200 -0.036 0.000 1.076 224 S HN 0.443 nan 8.310 nan 0.000 0.534 225 A N 1.530 124.334 122.820 -0.025 0.000 2.535 225 A HA 0.587 4.907 4.320 -0.000 0.000 0.273 225 A C 0.260 177.824 177.584 -0.033 0.000 1.267 225 A CA -0.209 51.785 52.037 -0.072 0.000 0.940 225 A CB -0.118 18.691 19.000 -0.318 0.000 1.101 225 A HN 0.609 nan 8.150 nan 0.000 0.521 226 S N -0.959 114.731 115.700 -0.017 0.000 2.649 226 S HA 0.354 4.823 4.470 -0.000 0.000 0.274 226 S C 0.853 175.438 174.600 -0.026 0.000 1.176 226 S CA -0.316 57.888 58.200 0.006 0.000 0.988 226 S CB 1.193 64.384 63.200 -0.016 0.000 1.071 226 S HN 0.233 nan 8.310 nan 0.000 0.478 227 V N 5.273 125.156 119.914 -0.052 0.000 2.332 227 V HA -0.192 3.927 4.120 -0.000 0.000 0.248 227 V C 2.427 178.503 176.094 -0.029 0.000 1.055 227 V CA 1.978 64.251 62.300 -0.046 0.000 1.038 227 V CB -0.939 30.844 31.823 -0.066 0.000 0.651 227 V HN 0.791 nan 8.190 nan 0.000 0.450 228 Q N 0.887 120.675 119.800 -0.020 0.000 2.029 228 Q HA -0.226 4.114 4.340 -0.000 0.000 0.209 228 Q C 2.418 178.426 176.000 0.013 0.000 0.999 228 Q CA 2.428 58.233 55.803 0.003 0.000 0.857 228 Q CB -1.072 27.668 28.738 0.003 0.000 0.926 228 Q HN 0.625 nan 8.270 nan 0.000 0.415 229 A N -0.084 122.731 122.820 -0.008 0.000 1.927 229 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 229 A C 2.290 179.883 177.584 0.014 0.000 1.185 229 A CA 2.321 54.355 52.037 -0.006 0.000 0.639 229 A CB -1.145 17.834 19.000 -0.035 0.000 0.820 229 A HN 0.470 nan 8.150 nan 0.000 0.451 230 T N -0.445 114.097 114.554 -0.019 0.000 2.812 230 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 230 T C 1.949 176.589 174.700 -0.100 0.000 1.042 230 T CA 1.538 63.612 62.100 -0.043 0.000 1.140 230 T CB -0.270 68.571 68.868 -0.045 0.000 0.870 230 T HN 0.442 nan 8.240 nan 0.000 0.445 231 M N 0.095 119.617 119.600 -0.131 0.000 2.073 231 M HA -0.134 4.346 4.480 -0.000 0.000 0.258 231 M C 2.174 178.347 176.300 -0.212 0.000 1.070 231 M CA 1.953 57.073 55.300 -0.300 0.000 1.103 231 M CB -0.554 31.956 32.600 -0.149 0.000 1.321 231 M HN 0.268 nan 8.290 nan 0.000 0.405 232 Y N 1.115 121.338 120.300 -0.128 0.000 2.128 232 Y HA -0.300 4.249 4.550 -0.000 0.000 0.284 232 Y C 2.211 178.069 175.900 -0.070 0.000 1.154 232 Y CA 1.839 59.900 58.100 -0.066 0.000 1.149 232 Y CB -0.100 38.339 38.460 -0.035 0.000 0.976 232 Y HN 0.087 nan 8.280 nan 0.000 0.505 233 K N -0.296 120.148 120.400 0.074 0.000 2.044 233 K HA -0.267 4.052 4.320 -0.000 0.000 0.210 233 K C 2.189 178.720 176.600 -0.115 0.000 1.049 233 K CA 2.154 58.435 56.287 -0.010 0.000 0.927 233 K CB -0.336 32.171 32.500 0.011 0.000 0.713 233 K HN 0.409 nan 8.250 nan 0.000 0.443 234 M N 0.312 119.806 119.600 -0.177 0.000 2.080 234 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 234 M C 2.350 178.596 176.300 -0.089 0.000 1.068 234 M CA 1.863 57.050 55.300 -0.188 0.000 1.109 234 M CB -0.281 32.039 32.600 -0.466 0.000 1.342 234 M HN 0.275 nan 8.290 nan 0.000 0.405 235 A N -0.321 122.440 122.820 -0.098 0.000 1.883 235 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 235 A C 1.942 179.430 177.584 -0.161 0.000 1.186 235 A CA 1.895 53.919 52.037 -0.021 0.000 0.624 235 A CB -0.851 18.109 19.000 -0.067 0.000 0.822 235 A HN 0.540 nan 8.150 nan 0.000 0.444 236 E N -0.428 119.592 120.200 -0.299 0.000 2.070 236 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 236 E C 2.309 178.820 176.600 -0.148 0.000 1.004 236 E CA 1.798 58.041 56.400 -0.262 0.000 0.805 236 E CB -0.212 29.345 29.700 -0.238 0.000 0.744 236 E HN 0.792 nan 8.360 nan 0.000 0.451 237 Q N -0.091 119.638 119.800 -0.119 0.000 2.167 237 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 237 Q C 2.228 178.162 176.000 -0.110 0.000 0.970 237 Q CA 0.921 56.668 55.803 -0.094 0.000 0.855 237 Q CB -0.064 28.626 28.738 -0.079 0.000 0.911 237 Q HN 0.358 nan 8.270 nan 0.000 0.438 238 I N 0.520 121.017 120.570 -0.123 0.000 2.163 238 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 238 I C 2.171 178.190 176.117 -0.164 0.000 1.081 238 I CA 0.971 62.169 61.300 -0.170 0.000 1.353 238 I CB -0.329 37.545 38.000 -0.210 0.000 1.054 238 I HN 0.144 nan 8.210 nan 0.000 0.407 239 L N 0.897 122.039 121.223 -0.136 0.000 1.997 239 L HA -0.306 4.034 4.340 -0.000 0.000 0.216 239 L C 2.903 179.713 176.870 -0.100 0.000 1.074 239 L CA 1.756 56.524 54.840 -0.119 0.000 0.763 239 L CB -0.869 41.127 42.059 -0.106 0.000 0.890 239 L HN 0.300 nan 8.230 nan 0.000 0.434 240 A N -0.528 122.238 122.820 -0.090 0.000 1.958 240 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 240 A C 2.325 179.869 177.584 -0.067 0.000 1.178 240 A CA 1.754 53.751 52.037 -0.068 0.000 0.642 240 A CB -0.481 18.486 19.000 -0.056 0.000 0.816 240 A HN 0.374 nan 8.150 nan 0.000 0.453 241 R N -1.892 118.556 120.500 -0.087 0.000 2.312 241 R HA 0.102 4.441 4.340 -0.000 0.000 0.205 241 R C -0.051 176.202 176.300 -0.078 0.000 0.904 241 R CA 0.295 56.348 56.100 -0.079 0.000 1.052 241 R CB 0.318 30.561 30.300 -0.096 0.000 1.014 241 R HN 0.466 nan 8.270 nan 0.000 0.503 242 Q N 0.178 119.920 119.800 -0.096 0.000 2.350 242 Q HA 0.104 4.443 4.340 -0.000 0.000 0.255 242 Q C 0.023 175.979 176.000 -0.072 0.000 0.951 242 Q CA -0.220 55.531 55.803 -0.086 0.000 0.751 242 Q CB 1.710 30.353 28.738 -0.158 0.000 1.296 242 Q HN -0.219 nan 8.270 nan 0.000 0.453 243 Q N 2.649 122.433 119.800 -0.028 0.000 2.045 243 Q HA -0.093 4.247 4.340 -0.000 0.000 0.206 243 Q C 0.864 176.858 176.000 -0.010 0.000 0.991 243 Q CA 1.631 57.425 55.803 -0.014 0.000 0.851 243 Q CB -0.048 28.694 28.738 0.007 0.000 0.911 243 Q HN 0.715 nan 8.270 nan 0.000 0.418 244 L N 0.253 121.495 121.223 0.031 0.000 2.642 244 L HA -0.056 4.284 4.340 -0.000 0.000 0.236 244 L C 0.107 177.004 176.870 0.046 0.000 1.169 244 L CA 0.649 55.543 54.840 0.089 0.000 0.851 244 L CB -0.720 41.499 42.059 0.267 0.000 0.968 244 L HN 0.162 nan 8.230 nan 0.000 0.453 245 I N -0.664 119.839 120.570 -0.111 0.000 2.396 245 I HA 0.079 4.249 4.170 -0.000 0.000 0.292 245 I C 1.526 177.583 176.117 -0.100 0.000 0.999 245 I CA -0.034 61.146 61.300 -0.200 0.000 1.310 245 I CB 0.994 38.821 38.000 -0.288 0.000 1.404 245 I HN 0.213 nan 8.210 nan 0.000 0.496 246 E N 2.643 122.799 120.200 -0.074 0.000 2.244 246 E HA 0.061 4.410 4.350 -0.000 0.000 0.196 246 E C -0.021 176.555 176.600 -0.041 0.000 0.939 246 E CA 0.579 56.951 56.400 -0.047 0.000 0.884 246 E CB 0.539 30.221 29.700 -0.030 0.000 0.850 246 E HN 0.751 nan 8.360 nan 0.000 0.481 247 T N -1.002 113.527 114.554 -0.041 0.000 2.906 247 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 247 T C -0.478 174.213 174.700 -0.016 0.000 1.061 247 T CA -0.829 61.256 62.100 -0.024 0.000 1.000 247 T CB 2.425 71.286 68.868 -0.011 0.000 1.103 247 T HN -0.182 nan 8.240 nan 0.000 0.486 248 V N 1.501 121.413 119.914 -0.004 0.000 2.540 248 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 248 V C -0.283 175.824 176.094 0.022 0.000 1.035 248 V CA -0.711 61.598 62.300 0.015 0.000 0.873 248 V CB 1.613 33.453 31.823 0.027 0.000 0.992 248 V HN 1.026 nan 8.190 nan 0.000 0.428 249 E N 2.523 122.703 120.200 -0.034 0.000 2.199 249 E HA 0.583 4.932 4.350 -0.000 0.000 0.269 249 E C -1.991 174.534 176.600 -0.125 0.000 0.899 249 E CA -0.626 55.761 56.400 -0.022 0.000 0.772 249 E CB 2.087 31.764 29.700 -0.038 0.000 1.155 249 E HN 0.645 nan 8.360 nan 0.000 0.408 250 Y N 0.887 121.203 120.300 0.027 0.000 2.409 250 Y HA 0.326 4.876 4.550 -0.000 0.000 0.343 250 Y C -0.145 175.764 175.900 0.015 0.000 0.973 250 Y CA -0.497 57.619 58.100 0.026 0.000 1.064 250 Y CB 2.419 40.893 38.460 0.023 0.000 1.207 250 Y HN 0.293 nan 8.280 nan 0.000 0.452 251 S N 4.843 120.626 115.700 0.139 0.000 2.605 251 S HA 0.687 5.157 4.470 -0.000 0.000 0.308 251 S C -1.603 173.048 174.600 0.085 0.000 1.113 251 S CA -0.574 57.676 58.200 0.084 0.000 1.049 251 S CB 0.192 63.409 63.200 0.028 0.000 1.001 251 S HN 0.594 nan 8.310 nan 0.000 0.480 252 L N 5.970 127.231 121.223 0.062 0.000 2.377 252 L HA 0.450 4.790 4.340 -0.000 0.000 0.270 252 L C -2.608 174.256 176.870 -0.011 0.000 0.991 252 L CA -2.132 52.728 54.840 0.033 0.000 0.851 252 L CB 2.064 44.147 42.059 0.040 0.000 1.218 252 L HN 0.418 nan 8.230 nan 0.000 0.420 253 P HA 0.044 nan 4.420 nan 0.000 0.271 253 P C -0.813 176.429 177.300 -0.097 0.000 1.216 253 P CA -0.112 62.950 63.100 -0.065 0.000 0.771 253 P CB 0.500 32.163 31.700 -0.062 0.000 0.864 254 N N 2.447 121.051 118.700 -0.160 0.000 2.621 254 N HA 0.099 4.838 4.740 -0.000 0.000 0.237 254 N C -0.671 174.571 175.510 -0.446 0.000 0.997 254 N CA -0.590 52.330 53.050 -0.217 0.000 0.918 254 N CB 0.406 38.799 38.487 -0.157 0.000 1.122 254 N HN 0.035 nan 8.380 nan 0.000 0.510 255 K N 3.065 123.314 120.400 -0.253 0.000 2.378 255 K HA 0.099 4.419 4.320 -0.000 0.000 0.288 255 K C -0.363 176.147 176.600 -0.151 0.000 1.057 255 K CA -0.269 55.878 56.287 -0.233 0.000 0.971 255 K CB 0.292 32.752 32.500 -0.067 0.000 0.975 255 K HN 0.611 nan 8.250 nan 0.000 0.475 256 H N 2.287 121.348 119.070 -0.016 0.000 2.487 256 H HA 0.176 4.732 4.556 -0.000 0.000 0.333 256 H C -0.573 174.723 175.328 -0.054 0.000 1.114 256 H CA -0.187 55.906 56.048 0.075 0.000 1.310 256 H CB 0.569 30.393 29.762 0.104 0.000 1.462 256 H HN 0.379 nan 8.280 nan 0.000 0.516 257 Y N 2.220 122.610 120.300 0.149 0.000 2.356 257 Y HA 0.160 4.709 4.550 -0.000 0.000 0.334 257 Y C -0.190 175.985 175.900 0.459 0.000 0.958 257 Y CA -0.723 57.450 58.100 0.122 0.000 1.196 257 Y CB 0.431 38.845 38.460 -0.076 0.000 1.137 257 Y HN 0.379 nan 8.280 nan 0.000 0.485 258 F N 1.847 121.987 119.950 0.317 0.000 2.399 258 F HA 0.230 4.757 4.527 -0.000 0.000 0.342 258 F C 0.932 177.012 175.800 0.466 0.000 1.106 258 F CA -1.543 56.649 58.000 0.321 0.000 1.196 258 F CB 0.582 39.688 39.000 0.177 0.000 1.163 258 F HN 0.450 nan 8.300 nan 0.000 0.547 259 E N 2.623 123.137 120.200 0.523 0.000 2.392 259 E HA 0.226 4.575 4.350 -0.000 0.000 0.264 259 E C -0.692 175.978 176.600 0.116 0.000 1.024 259 E CA -0.011 56.479 56.400 0.151 0.000 0.903 259 E CB 0.933 30.681 29.700 0.081 0.000 0.963 259 E HN 0.353 nan 8.360 nan 0.000 0.432 260 I N 2.154 122.723 120.570 -0.000 0.000 2.362 260 I HA 0.077 4.246 4.170 -0.000 0.000 0.289 260 I C -0.125 176.020 176.117 0.047 0.000 0.994 260 I CA -0.738 60.609 61.300 0.078 0.000 1.158 260 I CB 1.288 39.337 38.000 0.080 0.000 1.315 260 I HN 0.339 nan 8.210 nan 0.000 0.451 261 D N 7.295 127.763 120.400 0.113 0.000 2.344 261 D HA 0.165 4.804 4.640 -0.000 0.000 0.253 261 D C 0.266 176.656 176.300 0.150 0.000 1.255 261 D CA 0.191 54.259 54.000 0.113 0.000 0.894 261 D CB 0.886 41.769 40.800 0.139 0.000 1.067 261 D HN 0.474 nan 8.370 nan 0.000 0.492 262 L N 3.077 124.283 121.223 -0.029 0.000 2.791 262 L HA 0.047 4.387 4.340 -0.000 0.000 0.239 262 L C 1.915 178.509 176.870 -0.460 0.000 1.203 262 L CA -0.092 54.581 54.840 -0.279 0.000 1.002 262 L CB -0.039 41.868 42.059 -0.252 0.000 1.295 262 L HN 0.347 nan 8.230 nan 0.000 0.504 263 S N -0.554 115.021 115.700 -0.208 0.000 2.489 263 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 263 S C 1.615 176.149 174.600 -0.109 0.000 0.995 263 S CA -0.223 57.903 58.200 -0.123 0.000 0.934 263 S CB -0.300 62.898 63.200 -0.004 0.000 0.771 263 S HN 0.679 nan 8.310 nan 0.000 0.522 264 W N 1.618 122.953 121.300 0.059 0.000 2.937 264 W HA 0.271 4.931 4.660 -0.001 0.000 0.245 264 W C 0.492 177.062 176.519 0.084 0.000 1.306 264 W CA -0.032 57.346 57.345 0.055 0.000 1.470 264 W CB -1.081 28.410 29.460 0.053 0.000 1.132 264 W HN 0.489 nan 8.180 nan 0.000 0.675 265 H N 1.660 120.326 119.070 -0.674 0.000 2.638 265 H HA 0.258 4.813 4.556 -0.000 0.000 0.303 265 H C 0.498 175.632 175.328 -0.322 0.000 1.034 265 H CA -0.753 54.957 56.048 -0.563 0.000 1.225 265 H CB 0.341 29.418 29.762 -1.141 0.000 1.394 265 H HN -0.034 nan 8.280 nan 0.000 0.477 266 K N 3.873 124.020 120.400 -0.422 0.000 3.156 266 K HA -0.199 4.121 4.320 -0.000 0.000 0.266 266 K C 0.624 177.127 176.600 -0.162 0.000 0.966 266 K CA 0.660 56.768 56.287 -0.298 0.000 0.719 266 K CB -1.633 30.636 32.500 -0.386 0.000 1.333 266 K HN 1.138 nan 8.250 nan 0.000 0.468 267 G N 0.692 109.421 108.800 -0.118 0.000 2.357 267 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.282 267 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.282 267 G C -0.130 174.715 174.900 -0.091 0.000 0.910 267 G CA 0.255 45.305 45.100 -0.082 0.000 1.267 267 G HN 0.280 nan 8.290 nan 0.000 0.476 268 L N 0.438 121.584 121.223 -0.128 0.000 2.312 268 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 268 L C 0.087 176.901 176.870 -0.094 0.000 1.070 268 L CA -0.997 53.781 54.840 -0.104 0.000 0.805 268 L CB 1.478 43.471 42.059 -0.111 0.000 1.174 268 L HN 0.295 nan 8.230 nan 0.000 0.434 269 Q N 3.860 123.620 119.800 -0.067 0.000 2.377 269 Q HA 0.261 4.601 4.340 -0.000 0.000 0.249 269 Q C -0.263 175.699 176.000 -0.064 0.000 1.005 269 Q CA 0.308 56.079 55.803 -0.053 0.000 0.912 269 Q CB 0.396 29.113 28.738 -0.035 0.000 1.223 269 Q HN 0.598 nan 8.270 nan 0.000 0.459 270 N N 0.726 119.381 118.700 -0.074 0.000 2.307 270 N HA 0.038 4.778 4.740 -0.000 0.000 0.248 270 N C -1.088 174.345 175.510 -0.128 0.000 1.322 270 N CA 0.098 53.083 53.050 -0.107 0.000 0.861 270 N CB 0.874 39.285 38.487 -0.126 0.000 1.303 270 N HN 0.498 nan 8.380 nan 0.000 0.498 271 T N -4.502 110.010 114.554 -0.069 0.000 2.888 271 T HA 0.780 5.130 4.350 -0.000 0.000 0.288 271 T C 0.956 175.657 174.700 0.003 0.000 1.063 271 T CA -0.154 61.922 62.100 -0.040 0.000 1.010 271 T CB 1.468 70.335 68.868 -0.003 0.000 1.214 271 T HN 0.179 nan 8.240 nan 0.000 0.533 272 G N 1.531 110.358 108.800 0.045 0.000 2.614 272 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.303 272 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.303 272 G C 0.784 175.727 174.900 0.071 0.000 1.270 272 G CA 0.954 46.097 45.100 0.072 0.000 0.988 272 G HN 1.081 nan 8.290 nan 0.000 0.551 273 K N 0.773 121.207 120.400 0.057 0.000 2.362 273 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 273 K C 2.162 178.787 176.600 0.042 0.000 1.045 273 K CA 2.360 58.678 56.287 0.052 0.000 0.936 273 K CB -0.420 32.099 32.500 0.031 0.000 0.747 273 K HN 0.532 nan 8.250 nan 0.000 0.467 274 N N -0.889 117.824 118.700 0.021 0.000 2.368 274 N HA 0.158 4.898 4.740 -0.000 0.000 0.178 274 N C -0.582 174.908 175.510 -0.034 0.000 1.076 274 N CA 0.157 53.206 53.050 -0.003 0.000 0.889 274 N CB 0.336 38.813 38.487 -0.016 0.000 1.040 274 N HN 0.087 nan 8.380 nan 0.000 0.463 275 A N 1.436 124.218 122.820 -0.064 0.000 2.572 275 A HA -0.121 4.199 4.320 -0.000 0.000 0.256 275 A C 0.723 178.228 177.584 -0.132 0.000 1.041 275 A CA 0.878 52.787 52.037 -0.214 0.000 0.790 275 A CB 0.032 18.894 19.000 -0.229 0.000 0.947 275 A HN 0.365 nan 8.150 nan 0.000 0.518 276 E N 1.474 121.563 120.200 -0.185 0.000 2.441 276 E HA 0.139 4.489 4.350 -0.000 0.000 0.207 276 E C -0.616 176.006 176.600 0.036 0.000 0.803 276 E CA 0.160 56.558 56.400 -0.003 0.000 1.240 276 E CB 0.785 30.486 29.700 0.003 0.000 1.233 276 E HN 0.493 nan 8.360 nan 0.000 0.590 277 V N 2.158 121.985 119.914 -0.146 0.000 2.417 277 V HA 0.399 4.518 4.120 -0.000 0.000 0.291 277 V C -0.971 175.039 176.094 -0.140 0.000 1.024 277 V CA -0.379 61.913 62.300 -0.013 0.000 0.861 277 V CB 0.832 32.648 31.823 -0.011 0.000 0.985 277 V HN 0.039 nan 8.190 nan 0.000 0.436 278 F N 1.952 121.984 119.950 0.136 0.000 2.588 278 F HA 0.737 5.263 4.527 -0.000 0.000 0.310 278 F C 0.352 176.252 175.800 0.167 0.000 1.082 278 F CA -0.852 57.259 58.000 0.186 0.000 0.929 278 F CB 1.956 41.114 39.000 0.263 0.000 1.254 278 F HN 0.481 nan 8.300 nan 0.000 0.455 279 A N 3.552 126.587 122.820 0.358 0.000 2.415 279 A HA 0.603 4.923 4.320 -0.000 0.000 0.309 279 A C -2.654 174.907 177.584 -0.037 0.000 1.356 279 A CA -1.610 50.519 52.037 0.153 0.000 0.998 279 A CB -0.588 18.477 19.000 0.108 0.000 1.145 279 A HN 0.339 nan 8.150 nan 0.000 0.545 280 P HA 0.082 nan 4.420 nan 0.000 0.264 280 P C -0.548 176.439 177.300 -0.522 0.000 1.193 280 P CA 0.244 62.893 63.100 -0.751 0.000 0.763 280 P CB 0.523 31.798 31.700 -0.708 0.000 0.810 281 Q N 1.803 121.253 119.800 -0.583 0.000 2.257 281 Q HA 0.217 4.556 4.340 -0.000 0.000 0.255 281 Q C 0.957 176.770 176.000 -0.310 0.000 0.920 281 Q CA -0.118 55.408 55.803 -0.462 0.000 0.927 281 Q CB 1.360 29.730 28.738 -0.614 0.000 1.229 281 Q HN 0.372 nan 8.270 nan 0.000 0.433 282 S N 1.827 117.396 115.700 -0.218 0.000 2.387 282 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 282 S C 0.022 174.549 174.600 -0.122 0.000 1.026 282 S CA 1.339 59.447 58.200 -0.153 0.000 0.972 282 S CB 0.176 63.311 63.200 -0.109 0.000 0.814 282 S HN 0.768 nan 8.310 nan 0.000 0.477 283 D N -1.087 119.247 120.400 -0.109 0.000 2.622 283 D HA 0.507 5.147 4.640 -0.000 0.000 0.255 283 D C -3.111 173.162 176.300 -0.046 0.000 1.246 283 D CA -1.521 52.441 54.000 -0.063 0.000 0.795 283 D CB 0.260 41.036 40.800 -0.040 0.000 1.369 283 D HN -0.121 nan 8.370 nan 0.000 0.425 284 P HA 0.292 nan 4.420 nan 0.000 0.286 284 P C -0.948 176.380 177.300 0.045 0.000 1.293 284 P CA -0.714 62.405 63.100 0.032 0.000 0.770 284 P CB 0.334 32.072 31.700 0.064 0.000 1.206 285 N N -2.032 116.679 118.700 0.019 0.000 2.277 285 N HA 0.360 5.100 4.740 -0.000 0.000 0.286 285 N C -0.515 174.989 175.510 -0.010 0.000 1.140 285 N CA -0.795 52.223 53.050 -0.055 0.000 0.799 285 N CB 1.562 39.967 38.487 -0.136 0.000 1.596 285 N HN 0.429 nan 8.380 nan 0.000 0.473 286 G N 0.061 108.841 108.800 -0.034 0.000 2.527 286 G HA2 0.434 4.394 3.960 -0.000 0.000 0.248 286 G HA3 0.434 4.394 3.960 -0.000 0.000 0.248 286 G C -0.846 174.019 174.900 -0.059 0.000 1.231 286 G CA -0.260 44.834 45.100 -0.011 0.000 0.838 286 G HN 0.515 nan 8.290 nan 0.000 0.570 287 L N 1.587 122.787 121.223 -0.038 0.000 2.476 287 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 287 L C -1.386 175.472 176.870 -0.020 0.000 0.965 287 L CA -0.829 53.992 54.840 -0.031 0.000 0.845 287 L CB 1.880 43.926 42.059 -0.022 0.000 1.259 287 L HN 0.359 nan 8.230 nan 0.000 0.403 288 I N 4.737 125.300 120.570 -0.012 0.000 2.499 288 I HA 0.544 4.713 4.170 -0.000 0.000 0.288 288 I C -0.465 175.670 176.117 0.030 0.000 1.048 288 I CA -0.285 61.015 61.300 0.000 0.000 1.062 288 I CB 2.025 40.016 38.000 -0.014 0.000 1.238 288 I HN 0.485 nan 8.210 nan 0.000 0.426 289 K N 4.962 125.385 120.400 0.038 0.000 2.385 289 K HA 0.942 5.262 4.320 -0.000 0.000 0.248 289 K C -1.313 175.331 176.600 0.073 0.000 0.955 289 K CA -0.742 55.581 56.287 0.059 0.000 0.816 289 K CB 2.628 35.150 32.500 0.036 0.000 1.250 289 K HN 0.831 nan 8.250 nan 0.000 0.434 290 C N -1.468 117.893 119.300 0.102 0.000 3.284 290 C HA 0.545 5.005 4.460 -0.000 0.000 0.338 290 C C -0.754 174.295 174.990 0.098 0.000 1.237 290 C CA -0.877 58.199 59.018 0.096 0.000 1.276 290 C CB 1.095 28.903 27.740 0.113 0.000 1.601 290 C HN 0.738 nan 8.230 nan 0.000 0.494 291 T N 1.878 116.476 114.554 0.074 0.000 2.794 291 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 291 T C -0.401 174.338 174.700 0.065 0.000 0.987 291 T CA -0.388 61.748 62.100 0.059 0.000 0.993 291 T CB 1.405 70.293 68.868 0.033 0.000 0.939 291 T HN 0.844 nan 8.240 nan 0.000 0.449 292 V N 2.530 122.472 119.914 0.047 0.000 2.531 292 V HA 0.833 4.953 4.120 -0.000 0.000 0.301 292 V C 0.517 176.608 176.094 -0.004 0.000 1.034 292 V CA -0.533 61.781 62.300 0.024 0.000 0.865 292 V CB 1.729 33.517 31.823 -0.058 0.000 0.995 292 V HN 1.073 nan 8.190 nan 0.000 0.424 293 G N 3.896 112.698 108.800 0.003 0.000 3.140 293 G HA2 0.736 4.696 3.960 -0.000 0.000 0.271 293 G HA3 0.736 4.696 3.960 -0.000 0.000 0.271 293 G C -0.951 173.944 174.900 -0.008 0.000 1.370 293 G CA -0.992 44.102 45.100 -0.010 0.000 1.014 293 G HN 0.568 nan 8.290 nan 0.000 0.541 294 R N -0.558 119.936 120.500 -0.009 0.000 2.546 294 R HA 0.554 4.894 4.340 -0.000 0.000 0.266 294 R C -0.003 176.303 176.300 0.010 0.000 1.086 294 R CA -0.374 55.724 56.100 -0.003 0.000 1.160 294 R CB 0.901 31.195 30.300 -0.010 0.000 1.138 294 R HN 0.318 nan 8.270 nan 0.000 0.567 295 S N 1.021 116.730 115.700 0.015 0.000 2.681 295 S HA 0.553 5.022 4.470 -0.000 0.000 0.313 295 S C -0.320 174.287 174.600 0.013 0.000 1.137 295 S CA 0.246 58.458 58.200 0.019 0.000 1.045 295 S CB -0.380 62.835 63.200 0.025 0.000 1.208 295 S HN 0.698 nan 8.310 nan 0.000 0.523 296 S N 0.000 115.707 115.700 0.011 0.000 2.498 296 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 296 S CA 0.000 nan 58.200 nan 0.000 1.107 296 S CB 0.000 nan 63.200 nan 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517