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 2j03_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 0.000 177.546 177.584 -0.063 0.000 1.274 2 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 3 V N 0.858 120.717 119.914 -0.090 0.000 3.471 3 V HA -0.110 4.010 4.120 -0.000 0.000 0.497 3 V C -0.644 175.383 176.094 -0.112 0.000 0.682 3 V CA 1.266 63.506 62.300 -0.100 0.000 2.046 3 V CB -0.335 31.446 31.823 -0.069 0.000 2.481 3 V HN 0.826 nan 8.190 nan 0.000 0.506 4 K N 3.916 124.228 120.400 -0.147 0.000 2.207 4 K HA 0.790 5.110 4.320 -0.000 0.000 0.255 4 K C -0.574 175.809 176.600 -0.362 0.000 0.941 4 K CA -1.039 55.100 56.287 -0.247 0.000 0.825 4 K CB 2.272 34.600 32.500 -0.287 0.000 1.119 4 K HN 0.463 nan 8.250 nan 0.000 0.430 5 K N 0.858 121.016 120.400 -0.404 0.000 2.393 5 K HA 0.640 4.960 4.320 -0.000 0.000 0.241 5 K C -1.101 175.106 176.600 -0.655 0.000 1.055 5 K CA -0.450 55.644 56.287 -0.320 0.000 0.951 5 K CB 0.700 33.147 32.500 -0.089 0.000 1.285 5 K HN 0.348 nan 8.250 nan 0.000 0.500 6 F N -0.164 119.808 119.950 0.036 0.000 2.619 6 F HA 0.411 4.938 4.527 -0.001 0.000 0.308 6 F C -0.278 175.542 175.800 0.034 0.000 1.097 6 F CA -1.099 56.940 58.000 0.064 0.000 0.953 6 F CB 1.490 40.488 39.000 -0.004 0.000 1.287 6 F HN 0.063 nan 8.300 nan 0.000 0.446 7 K N 3.094 123.683 120.400 0.315 0.000 2.326 7 K HA 0.176 4.496 4.320 -0.000 0.000 0.275 7 K C -2.017 174.654 176.600 0.118 0.000 1.018 7 K CA -1.393 55.018 56.287 0.207 0.000 0.962 7 K CB 0.416 33.058 32.500 0.236 0.000 0.953 7 K HN 0.264 nan 8.250 nan 0.000 0.475 8 P HA -0.113 nan 4.420 nan 0.000 0.271 8 P C -0.273 176.980 177.300 -0.079 0.000 1.601 8 P CA 0.377 63.398 63.100 -0.132 0.000 0.856 8 P CB -0.686 30.929 31.700 -0.142 0.000 1.820 9 Y N -1.300 118.992 120.300 -0.013 0.000 2.751 9 Y HA 0.171 4.721 4.550 0.000 0.000 0.310 9 Y C 0.676 176.555 175.900 -0.034 0.000 1.176 9 Y CA -0.019 58.073 58.100 -0.014 0.000 1.360 9 Y CB -0.882 37.584 38.460 0.008 0.000 0.999 9 Y HN 0.115 nan 8.280 nan 0.000 0.532 10 T N -0.652 113.805 114.554 -0.162 0.000 3.128 10 T HA 0.309 4.658 4.350 -0.000 0.000 0.363 10 T C -3.284 171.287 174.700 -0.216 0.000 1.610 10 T CA -1.570 60.444 62.100 -0.142 0.000 1.126 10 T CB 1.994 70.774 68.868 -0.146 0.000 1.416 10 T HN -0.084 nan 8.240 nan 0.000 0.480 11 P HA 0.170 nan 4.420 nan 0.000 0.274 11 P C 0.867 178.046 177.300 -0.201 0.000 1.264 11 P CA 1.318 64.301 63.100 -0.194 0.000 0.795 11 P CB 0.473 32.100 31.700 -0.122 0.000 1.064 12 S N -1.608 113.985 115.700 -0.178 0.000 2.489 12 S HA -0.306 4.164 4.470 -0.000 0.000 0.243 12 S C 1.261 175.754 174.600 -0.178 0.000 1.283 12 S CA 1.689 59.816 58.200 -0.120 0.000 1.635 12 S CB -2.075 61.060 63.200 -0.110 0.000 2.140 12 S HN 0.730 nan 8.310 nan 0.000 0.658 13 R N 1.224 121.554 120.500 -0.283 0.000 2.509 13 R HA 0.387 4.726 4.340 -0.000 0.000 0.300 13 R C 1.824 177.927 176.300 -0.328 0.000 0.985 13 R CA 0.305 56.172 56.100 -0.388 0.000 1.092 13 R CB 0.166 30.096 30.300 -0.616 0.000 1.237 13 R HN 0.661 nan 8.270 nan 0.000 0.546 14 R N -1.208 119.084 120.500 -0.347 0.000 2.223 14 R HA 0.152 4.491 4.340 -0.000 0.000 0.198 14 R C 0.483 176.595 176.300 -0.314 0.000 0.984 14 R CA 1.289 57.147 56.100 -0.404 0.000 1.018 14 R CB -0.017 29.896 30.300 -0.644 0.000 0.945 14 R HN 0.218 nan 8.270 nan 0.000 0.479 15 F N -0.691 119.240 119.950 -0.032 0.000 2.637 15 F HA 0.340 4.866 4.527 -0.000 0.000 0.284 15 F C 1.137 176.948 175.800 0.018 0.000 1.105 15 F CA -0.945 57.050 58.000 -0.009 0.000 1.356 15 F CB 0.142 39.122 39.000 -0.033 0.000 1.096 15 F HN -0.073 nan 8.300 nan 0.000 0.616 16 M N 1.797 121.495 119.600 0.164 0.000 2.216 16 M HA -0.052 4.428 4.480 -0.000 0.000 0.328 16 M C -0.071 176.404 176.300 0.292 0.000 1.062 16 M CA 1.162 56.530 55.300 0.113 0.000 1.012 16 M CB 0.416 32.961 32.600 -0.092 0.000 1.622 16 M HN 0.075 nan 8.290 nan 0.000 0.448 17 T N 4.505 119.218 114.554 0.266 0.000 3.293 17 T HA 0.446 4.796 4.350 -0.000 0.000 0.320 17 T C -1.354 173.474 174.700 0.213 0.000 0.995 17 T CA -0.782 61.484 62.100 0.276 0.000 1.041 17 T CB 0.961 69.900 68.868 0.118 0.000 1.058 17 T HN 0.512 nan 8.240 nan 0.000 0.453 18 V N 4.631 124.702 119.914 0.263 0.000 2.644 18 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 18 V C 1.099 177.180 176.094 -0.021 0.000 1.053 18 V CA -0.145 62.264 62.300 0.182 0.000 0.987 18 V CB 1.268 33.293 31.823 0.336 0.000 1.006 18 V HN 1.207 nan 8.190 nan 0.000 0.472 19 A N 4.249 126.999 122.820 -0.117 0.000 2.406 19 A HA 0.246 4.566 4.320 -0.000 0.000 0.243 19 A C 0.185 177.413 177.584 -0.593 0.000 1.082 19 A CA -0.143 51.714 52.037 -0.300 0.000 0.786 19 A CB 0.114 18.947 19.000 -0.279 0.000 1.029 19 A HN 0.908 nan 8.150 nan 0.000 0.495 20 D N 0.659 120.789 120.400 -0.451 0.000 2.198 20 D HA 0.357 4.997 4.640 -0.000 0.000 0.245 20 D C -1.163 174.879 176.300 -0.430 0.000 1.079 20 D CA -0.210 53.557 54.000 -0.388 0.000 0.854 20 D CB 0.547 41.253 40.800 -0.157 0.000 1.148 20 D HN 0.333 nan 8.370 nan 0.000 0.456 21 F N 2.601 122.598 119.950 0.079 0.000 2.883 21 F HA 0.089 4.616 4.527 -0.000 0.000 0.312 21 F C 2.049 177.884 175.800 0.060 0.000 1.246 21 F CA -0.721 57.334 58.000 0.091 0.000 1.238 21 F CB 0.400 39.470 39.000 0.117 0.000 1.195 21 F HN 0.319 nan 8.300 nan 0.000 0.526 22 S N -0.155 115.623 115.700 0.131 0.000 2.380 22 S HA -0.150 4.319 4.470 -0.000 0.000 0.213 22 S C 0.931 175.587 174.600 0.093 0.000 1.037 22 S CA 0.802 59.056 58.200 0.092 0.000 1.034 22 S CB -0.457 62.767 63.200 0.041 0.000 1.022 22 S HN 0.481 nan 8.310 nan 0.000 0.418 23 E N 1.458 121.702 120.200 0.073 0.000 2.261 23 E HA 0.252 4.602 4.350 -0.000 0.000 0.308 23 E C -0.710 175.940 176.600 0.083 0.000 1.400 23 E CA -0.153 56.284 56.400 0.061 0.000 1.542 23 E CB 0.028 29.750 29.700 0.036 0.000 1.369 23 E HN 0.333 nan 8.360 nan 0.000 0.493 24 I N 2.498 123.137 120.570 0.114 0.000 2.886 24 I HA 0.010 4.180 4.170 -0.000 0.000 0.311 24 I C 0.093 176.261 176.117 0.086 0.000 1.287 24 I CA -0.107 61.273 61.300 0.134 0.000 0.995 24 I CB -0.185 37.957 38.000 0.236 0.000 1.962 24 I HN 0.128 nan 8.210 nan 0.000 0.586 25 T N 4.325 118.911 114.554 0.053 0.000 1.850 25 T HA -0.235 4.114 4.350 -0.000 0.000 0.500 25 T C 0.655 175.368 174.700 0.022 0.000 1.020 25 T CA 0.401 62.516 62.100 0.025 0.000 2.773 25 T CB -0.388 68.483 68.868 0.004 0.000 1.382 25 T HN 0.585 nan 8.240 nan 0.000 0.375 26 K N 4.347 124.757 120.400 0.016 0.000 1.799 26 K HA 0.061 4.381 4.320 -0.000 0.000 0.215 26 K C 0.947 177.549 176.600 0.002 0.000 1.147 26 K CA 0.863 57.155 56.287 0.009 0.000 1.360 26 K CB -0.537 31.966 32.500 0.005 0.000 0.959 26 K HN 0.552 nan 8.250 nan 0.000 0.292 27 T N 0.046 114.603 114.554 0.005 0.000 3.431 27 T HA 0.088 4.438 4.350 -0.000 0.000 0.207 27 T C -0.006 174.693 174.700 -0.003 0.000 0.979 27 T CA 0.591 62.694 62.100 0.004 0.000 1.141 27 T CB 0.258 69.134 68.868 0.013 0.000 1.278 27 T HN 0.697 nan 8.240 nan 0.000 0.334 28 E N 0.053 120.250 120.200 -0.006 0.000 3.972 28 E HA -0.113 4.237 4.350 -0.000 0.000 0.180 28 E C -2.160 174.426 176.600 -0.024 0.000 1.132 28 E CA 0.830 57.206 56.400 -0.039 0.000 2.479 28 E CB -2.312 27.355 29.700 -0.055 0.000 1.716 28 E HN 0.505 nan 8.360 nan 0.000 0.480 29 P HA 0.123 nan 4.420 nan 0.000 0.276 29 P C -0.438 176.889 177.300 0.045 0.000 1.235 29 P CA 0.372 63.475 63.100 0.005 0.000 0.772 29 P CB 0.714 32.416 31.700 0.003 0.000 0.871 30 E N 2.026 122.261 120.200 0.057 0.000 2.418 30 E HA -0.012 4.337 4.350 -0.000 0.000 0.261 30 E C 0.193 176.875 176.600 0.138 0.000 1.070 30 E CA 0.003 56.477 56.400 0.124 0.000 0.931 30 E CB 0.467 30.207 29.700 0.068 0.000 0.954 30 E HN 0.337 nan 8.360 nan 0.000 0.439 31 K N 1.619 122.164 120.400 0.242 0.000 2.219 31 K HA 0.065 4.385 4.320 -0.000 0.000 0.280 31 K C 0.134 176.829 176.600 0.159 0.000 1.104 31 K CA -0.059 56.324 56.287 0.159 0.000 0.925 31 K CB 0.190 32.746 32.500 0.093 0.000 1.261 31 K HN 0.401 nan 8.250 nan 0.000 0.445 32 S N 3.993 119.746 115.700 0.088 0.000 2.586 32 S HA 0.055 4.524 4.470 -0.000 0.000 0.256 32 S C 0.909 175.548 174.600 0.065 0.000 1.392 32 S CA 0.779 59.017 58.200 0.064 0.000 0.983 32 S CB -0.023 63.200 63.200 0.038 0.000 0.897 32 S HN 0.721 nan 8.310 nan 0.000 0.566 33 L N -1.116 120.135 121.223 0.047 0.000 4.463 33 L HA -0.192 4.148 4.340 -0.000 0.000 0.053 33 L C 0.856 177.759 176.870 0.055 0.000 3.945 33 L CA 1.124 55.987 54.840 0.039 0.000 0.942 33 L CB -1.891 40.185 42.059 0.027 0.000 3.357 33 L HN 0.593 nan 8.230 nan 0.000 1.014 34 V N 3.669 123.632 119.914 0.082 0.000 2.180 34 V HA 0.277 4.397 4.120 -0.000 0.000 0.238 34 V C 0.300 176.495 176.094 0.168 0.000 1.337 34 V CA 0.966 63.336 62.300 0.117 0.000 1.338 34 V CB -1.453 30.455 31.823 0.142 0.000 1.431 34 V HN 0.493 nan 8.190 nan 0.000 0.498 35 K N 4.272 124.707 120.400 0.058 0.000 7.654 35 K HA -0.083 4.237 4.320 -0.000 0.000 0.627 35 K C -2.911 173.700 176.600 0.018 0.000 2.541 35 K CA 0.177 56.446 56.287 -0.030 0.000 1.972 35 K CB -0.885 31.461 32.500 -0.256 0.000 2.454 35 K HN 0.475 nan 8.250 nan 0.000 0.316 36 P HA 0.651 nan 4.420 nan 0.000 0.310 36 P C -1.024 176.312 177.300 0.060 0.000 1.292 36 P CA -0.819 62.282 63.100 0.001 0.000 0.861 36 P CB 1.418 33.102 31.700 -0.026 0.000 1.337 37 L N -1.477 119.816 121.223 0.116 0.000 2.327 37 L HA 0.561 4.901 4.340 -0.000 0.000 0.258 37 L C 0.515 177.435 176.870 0.083 0.000 1.024 37 L CA -1.281 53.610 54.840 0.085 0.000 0.825 37 L CB 1.793 43.898 42.059 0.076 0.000 1.386 37 L HN 0.332 nan 8.230 nan 0.000 0.417 38 K N 2.012 122.440 120.400 0.046 0.000 2.448 38 K HA 0.055 4.375 4.320 -0.000 0.000 0.278 38 K C -0.536 176.086 176.600 0.037 0.000 1.009 38 K CA 0.033 56.345 56.287 0.041 0.000 0.995 38 K CB 0.650 33.164 32.500 0.023 0.000 0.917 38 K HN 0.508 nan 8.250 nan 0.000 0.481 39 K N 3.351 123.783 120.400 0.054 0.000 2.265 39 K HA 0.141 4.461 4.320 -0.000 0.000 0.267 39 K C -1.123 175.488 176.600 0.018 0.000 0.994 39 K CA -0.494 55.811 56.287 0.031 0.000 0.860 39 K CB 1.193 33.756 32.500 0.106 0.000 1.099 39 K HN 0.509 nan 8.250 nan 0.000 0.448 40 T N 3.014 117.562 114.554 -0.010 0.000 2.743 40 T HA 0.167 4.516 4.350 -0.000 0.000 0.290 40 T C 0.461 175.167 174.700 0.011 0.000 0.908 40 T CA -0.451 61.649 62.100 -0.000 0.000 1.092 40 T CB 0.897 69.757 68.868 -0.013 0.000 0.882 40 T HN 0.709 nan 8.240 nan 0.000 0.531 41 G N 1.327 110.143 108.800 0.027 0.000 2.537 41 G HA2 0.602 4.562 3.960 -0.000 0.000 0.273 41 G HA3 0.602 4.562 3.960 -0.000 0.000 0.273 41 G C 0.110 175.027 174.900 0.029 0.000 1.189 41 G CA -0.449 44.673 45.100 0.037 0.000 0.881 41 G HN 1.038 nan 8.290 nan 0.000 0.535 42 G N 0.056 108.876 108.800 0.034 0.000 2.026 42 G HA2 0.346 4.306 3.960 -0.000 0.000 0.208 42 G HA3 0.346 4.306 3.960 -0.000 0.000 0.208 42 G C 0.186 175.103 174.900 0.029 0.000 1.640 42 G CA -0.313 44.803 45.100 0.027 0.000 0.946 42 G HN 0.859 nan 8.290 nan 0.000 0.709 43 R N 0.955 121.474 120.500 0.032 0.000 2.313 43 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 43 R C 0.731 177.043 176.300 0.020 0.000 0.958 43 R CA 0.480 56.600 56.100 0.033 0.000 1.047 43 R CB -0.189 30.135 30.300 0.040 0.000 0.955 43 R HN 0.549 nan 8.270 nan 0.000 0.481 44 N N 0.734 119.442 118.700 0.013 0.000 2.292 44 N HA 0.104 4.843 4.740 -0.000 0.000 0.303 44 N C -0.528 174.983 175.510 0.003 0.000 1.140 44 N CA -0.692 52.361 53.050 0.005 0.000 0.788 44 N CB 1.081 39.569 38.487 0.002 0.000 1.361 44 N HN 0.025 nan 8.380 nan 0.000 0.489 45 N N 1.512 120.211 118.700 -0.002 0.000 2.075 45 N HA -0.116 4.624 4.740 -0.000 0.000 0.192 45 N C -0.474 175.033 175.510 -0.005 0.000 1.081 45 N CA 0.929 53.976 53.050 -0.005 0.000 0.985 45 N CB -0.695 37.786 38.487 -0.010 0.000 1.154 45 N HN 0.708 nan 8.380 nan 0.000 0.484 46 Q N -0.115 119.681 119.800 -0.006 0.000 2.560 46 Q HA 0.587 4.927 4.340 -0.000 0.000 0.238 46 Q C -0.034 175.963 176.000 -0.005 0.000 1.079 46 Q CA -0.195 55.605 55.803 -0.006 0.000 0.866 46 Q CB 1.061 29.794 28.738 -0.007 0.000 1.153 46 Q HN 0.838 nan 8.270 nan 0.000 0.530 47 G N 1.142 109.940 108.800 -0.003 0.000 2.222 47 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 47 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 47 G C -0.506 174.392 174.900 -0.002 0.000 1.450 47 G CA -0.954 44.144 45.100 -0.002 0.000 1.361 47 G HN 0.351 nan 8.290 nan 0.000 0.474 48 R N 1.574 122.073 120.500 -0.002 0.000 2.822 48 R HA 0.524 4.864 4.340 -0.000 0.000 0.277 48 R C 1.022 177.320 176.300 -0.003 0.000 1.102 48 R CA 0.156 56.255 56.100 -0.002 0.000 1.207 48 R CB -0.565 29.736 30.300 0.002 0.000 1.139 48 R HN 1.051 nan 8.270 nan 0.000 0.557 49 I N -2.034 118.533 120.570 -0.005 0.000 2.428 49 I HA 0.302 4.472 4.170 -0.000 0.000 0.296 49 I C 0.785 176.903 176.117 0.003 0.000 0.985 49 I CA -0.467 60.830 61.300 -0.006 0.000 1.260 49 I CB 1.838 39.823 38.000 -0.024 0.000 1.389 49 I HN 0.684 nan 8.210 nan 0.000 0.484 50 T N 1.670 116.227 114.554 0.005 0.000 3.003 50 T HA 0.304 4.654 4.350 -0.000 0.000 0.261 50 T C 0.313 175.026 174.700 0.020 0.000 1.003 50 T CA -0.083 62.019 62.100 0.003 0.000 0.917 50 T CB 0.088 68.947 68.868 -0.015 0.000 1.084 50 T HN 0.430 nan 8.240 nan 0.000 0.522 51 V N 2.472 122.406 119.914 0.034 0.000 2.419 51 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 51 V C -0.171 175.950 176.094 0.045 0.000 1.017 51 V CA -1.269 61.072 62.300 0.068 0.000 0.844 51 V CB 1.321 33.187 31.823 0.072 0.000 1.011 51 V HN 0.299 nan 8.190 nan 0.000 0.429 52 R N 3.040 123.557 120.500 0.029 0.000 2.784 52 R HA 0.353 4.692 4.340 -0.000 0.000 0.266 52 R C 0.266 176.539 176.300 -0.045 0.000 1.044 52 R CA -0.114 55.845 56.100 -0.236 0.000 1.151 52 R CB -0.024 29.920 30.300 -0.593 0.000 1.037 52 R HN 0.620 nan 8.270 nan 0.000 0.478 53 F N -1.764 118.189 119.950 0.004 0.000 3.069 53 F HA -0.293 4.234 4.527 -0.000 0.000 0.285 53 F C 0.126 175.958 175.800 0.054 0.000 0.827 53 F CA 0.656 58.667 58.000 0.018 0.000 1.108 53 F CB -1.287 37.713 39.000 -0.001 0.000 1.252 53 F HN 0.396 nan 8.300 nan 0.000 0.483 54 R N 0.721 121.319 120.500 0.163 0.000 2.668 54 R HA 0.888 5.227 4.340 -0.000 0.000 0.279 54 R C 0.604 176.968 176.300 0.107 0.000 0.976 54 R CA -0.228 55.955 56.100 0.139 0.000 0.978 54 R CB 1.511 31.877 30.300 0.110 0.000 1.133 54 R HN 0.400 nan 8.270 nan 0.000 0.484 55 G N -0.907 107.958 108.800 0.107 0.000 2.321 55 G HA2 0.381 4.340 3.960 -0.000 0.000 0.339 55 G HA3 0.381 4.340 3.960 -0.000 0.000 0.339 55 G C -0.180 174.780 174.900 0.100 0.000 1.518 55 G CA 0.275 45.429 45.100 0.091 0.000 0.994 55 G HN 0.840 nan 8.290 nan 0.000 0.668 56 G N -0.783 108.069 108.800 0.087 0.000 2.697 56 G HA2 0.469 4.429 3.960 -0.000 0.000 0.240 56 G HA3 0.469 4.429 3.960 -0.000 0.000 0.240 56 G C 1.371 176.341 174.900 0.117 0.000 1.346 56 G CA 1.366 46.523 45.100 0.094 0.000 0.887 56 G HN 3.207 nan 8.290 nan 0.000 0.569 57 G N -2.426 106.458 108.800 0.140 0.000 2.640 57 G HA2 0.414 4.374 3.960 -0.000 0.000 0.686 57 G HA3 0.414 4.374 3.960 -0.000 0.000 0.686 57 G C -0.306 174.701 174.900 0.178 0.000 1.229 57 G CA 0.567 45.776 45.100 0.181 0.000 0.796 57 G HN 2.140 nan 8.290 nan 0.000 0.654 58 H N 0.889 120.012 119.070 0.088 0.000 2.948 58 H HA 0.387 4.943 4.556 -0.001 0.000 0.351 58 H C 1.199 176.549 175.328 0.037 0.000 1.079 58 H CA 0.557 56.624 56.048 0.031 0.000 1.407 58 H CB 0.587 30.352 29.762 0.004 0.000 1.373 58 H HN 0.753 nan 8.280 nan 0.000 0.605 59 K N 2.486 123.121 120.400 0.391 0.000 2.508 59 K HA -0.038 4.282 4.320 -0.000 0.000 0.273 59 K C -0.547 176.214 176.600 0.269 0.000 0.964 59 K CA 0.420 56.874 56.287 0.278 0.000 0.948 59 K CB 0.433 33.051 32.500 0.197 0.000 0.917 59 K HN 0.725 nan 8.250 nan 0.000 0.512 60 R N 3.784 124.369 120.500 0.142 0.000 2.585 60 R HA 0.241 4.581 4.340 -0.000 0.000 0.288 60 R C -1.735 174.616 176.300 0.085 0.000 1.194 60 R CA -0.723 55.433 56.100 0.094 0.000 1.006 60 R CB 0.487 30.847 30.300 0.100 0.000 1.229 60 R HN 0.485 nan 8.270 nan 0.000 0.412 61 L N 4.501 125.760 121.223 0.059 0.000 2.331 61 L HA 0.279 4.618 4.340 -0.000 0.000 0.278 61 L C -0.711 176.199 176.870 0.067 0.000 1.106 61 L CA -0.055 54.820 54.840 0.059 0.000 0.824 61 L CB 0.565 42.640 42.059 0.026 0.000 1.142 61 L HN 0.520 nan 8.230 nan 0.000 0.443 62 Y N 4.666 124.950 120.300 -0.027 0.000 2.336 62 Y HA 0.450 5.000 4.550 -0.000 0.000 0.335 62 Y C -0.029 175.813 175.900 -0.097 0.000 1.046 62 Y CA -0.473 57.596 58.100 -0.051 0.000 1.198 62 Y CB 0.472 38.908 38.460 -0.039 0.000 1.182 62 Y HN 0.552 nan 8.280 nan 0.000 0.502 63 R N 7.279 127.211 120.500 -0.947 0.000 2.229 63 R HA 0.317 4.657 4.340 -0.000 0.000 0.328 63 R C -0.410 175.152 176.300 -1.229 0.000 1.009 63 R CA -0.671 54.903 56.100 -0.875 0.000 0.864 63 R CB 0.982 30.811 30.300 -0.784 0.000 1.085 63 R HN 0.821 nan 8.270 nan 0.000 0.453 64 I N 6.119 126.373 120.570 -0.526 0.000 2.357 64 I HA 0.081 4.251 4.170 -0.000 0.000 0.300 64 I C 0.132 176.100 176.117 -0.249 0.000 1.159 64 I CA -0.521 60.706 61.300 -0.121 0.000 1.339 64 I CB -0.037 38.021 38.000 0.096 0.000 1.458 64 I HN 0.539 nan 8.210 nan 0.000 0.577 65 I N 4.833 125.176 120.570 -0.379 0.000 2.886 65 I HA 0.418 4.588 4.170 -0.000 0.000 0.299 65 I C -0.452 175.405 176.117 -0.434 0.000 1.044 65 I CA -0.349 60.698 61.300 -0.422 0.000 1.310 65 I CB 0.954 38.577 38.000 -0.628 0.000 1.441 65 I HN 0.516 nan 8.210 nan 0.000 0.578 66 D N 2.698 122.916 120.400 -0.304 0.000 2.274 66 D HA 0.327 4.967 4.640 -0.000 0.000 0.239 66 D C -0.083 176.123 176.300 -0.156 0.000 1.104 66 D CA -0.121 53.753 54.000 -0.209 0.000 0.840 66 D CB 0.288 41.033 40.800 -0.092 0.000 1.100 66 D HN 0.477 nan 8.370 nan 0.000 0.477 67 F N 2.036 121.923 119.950 -0.105 0.000 2.712 67 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 67 F C 0.839 176.514 175.800 -0.209 0.000 1.114 67 F CA -0.484 57.454 58.000 -0.103 0.000 1.305 67 F CB 0.565 39.537 39.000 -0.046 0.000 1.086 67 F HN 0.200 nan 8.300 nan 0.000 0.599 68 K N 0.935 121.194 120.400 -0.236 0.000 2.293 68 K HA 0.377 4.697 4.320 -0.000 0.000 0.267 68 K C 0.171 176.235 176.600 -0.893 0.000 1.010 68 K CA -0.635 55.160 56.287 -0.820 0.000 0.875 68 K CB 1.950 33.675 32.500 -1.291 0.000 1.106 68 K HN -0.011 nan 8.250 nan 0.000 0.450 69 R N 2.094 122.187 120.500 -0.680 0.000 2.362 69 R HA 0.047 4.387 4.340 -0.000 0.000 0.227 69 R C 0.428 176.471 176.300 -0.430 0.000 0.905 69 R CA 0.034 55.871 56.100 -0.438 0.000 1.067 69 R CB 0.156 30.375 30.300 -0.136 0.000 1.078 69 R HN 0.917 nan 8.270 nan 0.000 0.516 70 W N 0.341 121.398 121.300 -0.404 0.000 2.595 70 W HA 0.037 4.697 4.660 -0.000 0.000 0.257 70 W C 0.726 177.133 176.519 -0.186 0.000 1.267 70 W CA 0.081 57.203 57.345 -0.371 0.000 1.300 70 W CB -0.308 28.880 29.460 -0.454 0.000 1.120 70 W HN -0.108 nan 8.180 nan 0.000 0.618 71 D N 1.749 121.913 120.400 -0.394 0.000 2.191 71 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 71 D C 1.031 177.274 176.300 -0.094 0.000 1.007 71 D CA 1.764 55.658 54.000 -0.177 0.000 0.865 71 D CB -0.372 40.248 40.800 -0.301 0.000 0.929 71 D HN 0.202 nan 8.370 nan 0.000 0.447 72 K N 1.297 121.607 120.400 -0.150 0.000 3.045 72 K HA 0.209 4.529 4.320 -0.000 0.000 0.214 72 K C -0.469 176.150 176.600 0.033 0.000 1.213 72 K CA -0.292 55.927 56.287 -0.113 0.000 1.111 72 K CB 0.899 33.183 32.500 -0.360 0.000 1.454 72 K HN 0.018 nan 8.250 nan 0.000 0.498 73 V N -1.402 118.551 119.914 0.065 0.000 2.673 73 V HA 0.319 4.439 4.120 -0.000 0.000 0.303 73 V C 1.510 177.658 176.094 0.090 0.000 1.046 73 V CA 0.423 62.785 62.300 0.103 0.000 1.126 73 V CB 0.343 32.237 31.823 0.118 0.000 0.934 73 V HN 0.801 nan 8.190 nan 0.000 0.487 74 G N 3.540 112.400 108.800 0.100 0.000 2.396 74 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.242 74 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.242 74 G C 0.129 175.086 174.900 0.095 0.000 1.069 74 G CA 0.208 45.358 45.100 0.083 0.000 0.633 74 G HN 0.769 nan 8.290 nan 0.000 0.517 75 I N 3.963 124.605 120.570 0.119 0.000 2.517 75 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 75 I C -1.402 174.839 176.117 0.207 0.000 1.106 75 I CA -2.668 58.726 61.300 0.157 0.000 1.402 75 I CB 0.047 38.153 38.000 0.176 0.000 1.399 75 I HN 0.107 nan 8.210 nan 0.000 0.535 76 P HA 0.524 nan 4.420 nan 0.000 0.279 76 P C -1.126 176.160 177.300 -0.023 0.000 1.252 76 P CA -0.470 62.658 63.100 0.047 0.000 0.811 76 P CB 2.183 33.900 31.700 0.029 0.000 1.035 77 A N 1.045 123.744 122.820 -0.202 0.000 2.574 77 A HA 0.543 4.863 4.320 -0.000 0.000 0.297 77 A C -0.954 176.476 177.584 -0.257 0.000 1.062 77 A CA -0.770 51.040 52.037 -0.377 0.000 0.686 77 A CB 1.443 19.717 19.000 -1.210 0.000 1.285 77 A HN 0.527 nan 8.150 nan 0.000 0.403 78 K N 1.826 122.119 120.400 -0.178 0.000 2.185 78 K HA 0.546 4.866 4.320 -0.000 0.000 0.269 78 K C -0.880 175.611 176.600 -0.183 0.000 0.987 78 K CA -0.480 55.723 56.287 -0.141 0.000 0.865 78 K CB 1.272 33.717 32.500 -0.092 0.000 1.090 78 K HN 0.453 nan 8.250 nan 0.000 0.450 79 V N 5.038 124.854 119.914 -0.162 0.000 2.400 79 V HA -0.018 4.102 4.120 -0.000 0.000 0.263 79 V C 1.227 177.192 176.094 -0.216 0.000 1.026 79 V CA 0.461 62.660 62.300 -0.168 0.000 1.077 79 V CB 0.050 31.807 31.823 -0.110 0.000 1.054 79 V HN 0.974 nan 8.190 nan 0.000 0.477 80 A N 4.294 126.905 122.820 -0.348 0.000 2.016 80 A HA 0.594 4.914 4.320 -0.000 0.000 0.217 80 A C 1.080 178.494 177.584 -0.284 0.000 1.162 80 A CA 1.129 52.877 52.037 -0.481 0.000 0.662 80 A CB 0.077 18.375 19.000 -1.169 0.000 0.812 80 A HN 1.354 nan 8.150 nan 0.000 0.450 81 A N -1.634 121.061 122.820 -0.208 0.000 2.549 81 A HA 0.550 4.870 4.320 -0.000 0.000 0.291 81 A C -1.346 176.193 177.584 -0.075 0.000 1.034 81 A CA -0.545 51.420 52.037 -0.119 0.000 0.655 81 A CB 0.038 18.977 19.000 -0.102 0.000 1.299 81 A HN 0.270 nan 8.150 nan 0.000 0.427 82 I N 2.251 122.808 120.570 -0.022 0.000 2.460 82 I HA 0.233 4.402 4.170 -0.000 0.000 0.277 82 I C 0.215 176.371 176.117 0.064 0.000 1.057 82 I CA -0.103 61.209 61.300 0.019 0.000 1.179 82 I CB 0.885 38.898 38.000 0.022 0.000 1.329 82 I HN 0.740 nan 8.210 nan 0.000 0.478 83 E N 3.990 124.251 120.200 0.101 0.000 2.622 83 E HA 0.219 4.569 4.350 -0.000 0.000 0.255 83 E C -1.030 175.678 176.600 0.181 0.000 1.313 83 E CA -0.601 55.889 56.400 0.151 0.000 1.011 83 E CB 1.262 31.086 29.700 0.207 0.000 1.173 83 E HN 0.422 nan 8.360 nan 0.000 0.601 84 Y N 0.768 121.089 120.300 0.036 0.000 2.330 84 Y HA 0.182 4.732 4.550 -0.000 0.000 0.336 84 Y C -0.873 175.014 175.900 -0.023 0.000 1.036 84 Y CA -0.736 57.375 58.100 0.018 0.000 1.125 84 Y CB 1.232 39.675 38.460 -0.029 0.000 1.194 84 Y HN 0.319 nan 8.280 nan 0.000 0.469 85 D N 8.535 128.824 120.400 -0.186 0.000 2.381 85 D HA 0.252 4.892 4.640 -0.000 0.000 0.235 85 D C -2.048 174.128 176.300 -0.206 0.000 1.068 85 D CA -2.586 51.332 54.000 -0.137 0.000 0.832 85 D CB 2.233 42.913 40.800 -0.199 0.000 1.101 85 D HN 0.391 nan 8.370 nan 0.000 0.515 86 P HA -0.013 nan 4.420 nan 0.000 0.234 86 P C 0.111 177.433 177.300 0.037 0.000 1.167 86 P CA 0.439 63.623 63.100 0.140 0.000 0.763 86 P CB 0.482 32.286 31.700 0.174 0.000 0.835 87 N N 0.448 119.133 118.700 -0.025 0.000 2.203 87 N HA 0.079 4.819 4.740 -0.000 0.000 0.207 87 N C 0.496 176.009 175.510 0.005 0.000 1.130 87 N CA 0.036 53.098 53.050 0.020 0.000 0.861 87 N CB 0.768 39.286 38.487 0.052 0.000 1.005 87 N HN 0.410 nan 8.380 nan 0.000 0.507 88 R N -0.966 119.498 120.500 -0.060 0.000 2.629 88 R HA 0.289 4.629 4.340 -0.000 0.000 0.266 88 R C 0.626 176.833 176.300 -0.154 0.000 1.051 88 R CA -0.562 55.498 56.100 -0.067 0.000 0.895 88 R CB 0.564 30.843 30.300 -0.036 0.000 1.246 88 R HN -0.135 nan 8.270 nan 0.000 0.459 89 S N 1.480 117.058 115.700 -0.204 0.000 2.359 89 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 89 S C 1.200 175.608 174.600 -0.321 0.000 1.035 89 S CA 0.778 58.716 58.200 -0.437 0.000 1.018 89 S CB -0.367 62.422 63.200 -0.686 0.000 0.876 89 S HN 0.801 nan 8.310 nan 0.000 0.448 90 A N 3.054 125.759 122.820 -0.192 0.000 2.440 90 A HA 0.440 4.760 4.320 -0.000 0.000 0.251 90 A C 0.722 178.237 177.584 -0.114 0.000 1.089 90 A CA -0.639 51.325 52.037 -0.121 0.000 0.779 90 A CB 0.173 19.142 19.000 -0.052 0.000 1.022 90 A HN 0.470 nan 8.150 nan 0.000 0.492 91 R N 0.224 120.670 120.500 -0.090 0.000 2.738 91 R HA 0.416 4.755 4.340 -0.000 0.000 0.275 91 R C -0.325 175.961 176.300 -0.023 0.000 1.121 91 R CA -0.286 55.768 56.100 -0.076 0.000 1.207 91 R CB 0.137 30.427 30.300 -0.017 0.000 1.141 91 R HN 0.745 nan 8.270 nan 0.000 0.571 92 I N -2.928 117.652 120.570 0.016 0.000 3.002 92 I HA 0.691 4.861 4.170 -0.000 0.000 0.310 92 I C -0.900 175.284 176.117 0.113 0.000 1.087 92 I CA -1.371 59.973 61.300 0.073 0.000 1.017 92 I CB 2.002 40.053 38.000 0.086 0.000 1.226 92 I HN 0.575 nan 8.210 nan 0.000 0.443 93 A N 4.545 127.432 122.820 0.112 0.000 2.343 93 A HA 0.784 5.104 4.320 -0.000 0.000 0.316 93 A C -0.926 176.654 177.584 -0.008 0.000 1.104 93 A CA -0.662 51.399 52.037 0.041 0.000 0.768 93 A CB 1.233 20.239 19.000 0.011 0.000 1.213 93 A HN 1.024 nan 8.150 nan 0.000 0.456 94 L N 3.521 124.632 121.223 -0.188 0.000 2.334 94 L HA 0.934 5.274 4.340 -0.000 0.000 0.275 94 L C -1.535 175.189 176.870 -0.243 0.000 1.036 94 L CA -0.636 53.929 54.840 -0.459 0.000 0.807 94 L CB 0.982 42.495 42.059 -0.910 0.000 1.231 94 L HN 0.690 nan 8.230 nan 0.000 0.438 95 L N 1.685 122.819 121.223 -0.148 0.000 2.493 95 L HA 0.518 4.858 4.340 -0.000 0.000 0.265 95 L C -0.866 176.046 176.870 0.069 0.000 0.954 95 L CA -0.726 54.042 54.840 -0.120 0.000 0.844 95 L CB 1.305 43.247 42.059 -0.196 0.000 1.302 95 L HN 0.443 nan 8.230 nan 0.000 0.405 96 H N 2.214 121.207 119.070 -0.129 0.000 2.934 96 H HA 0.371 4.926 4.556 -0.001 0.000 0.273 96 H C -0.871 174.421 175.328 -0.061 0.000 1.121 96 H CA -0.455 55.560 56.048 -0.055 0.000 1.451 96 H CB -0.152 29.581 29.762 -0.049 0.000 1.469 96 H HN 0.521 nan 8.280 nan 0.000 0.476 97 Y N 1.447 121.783 120.300 0.060 0.000 2.397 97 Y HA -0.092 4.457 4.550 -0.000 0.000 0.335 97 Y C 1.811 177.725 175.900 0.022 0.000 1.213 97 Y CA -0.094 58.022 58.100 0.026 0.000 1.391 97 Y CB 0.717 39.177 38.460 0.001 0.000 1.293 97 Y HN 0.361 nan 8.280 nan 0.000 0.557 98 V N 1.285 121.292 119.914 0.155 0.000 2.332 98 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 98 V C 1.954 178.103 176.094 0.091 0.000 1.055 98 V CA 2.213 64.570 62.300 0.095 0.000 1.038 98 V CB -0.481 31.387 31.823 0.075 0.000 0.651 98 V HN 0.861 nan 8.190 nan 0.000 0.450 99 D N 0.388 120.861 120.400 0.122 0.000 2.292 99 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 99 D C 1.749 178.073 176.300 0.041 0.000 0.994 99 D CA 1.612 55.653 54.000 0.068 0.000 0.897 99 D CB -0.343 40.486 40.800 0.048 0.000 0.907 99 D HN 0.624 nan 8.370 nan 0.000 0.467 100 G N 0.086 108.920 108.800 0.058 0.000 2.176 100 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.232 100 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.232 100 G C 0.172 175.065 174.900 -0.011 0.000 0.986 100 G CA 0.348 45.454 45.100 0.009 0.000 0.643 100 G HN 0.570 nan 8.290 nan 0.000 0.522 101 E N 0.571 120.788 120.200 0.028 0.000 2.248 101 E HA 0.676 5.026 4.350 -0.000 0.000 0.272 101 E C 0.025 176.675 176.600 0.083 0.000 1.008 101 E CA -0.747 55.653 56.400 -0.000 0.000 0.856 101 E CB 0.655 30.309 29.700 -0.077 0.000 1.120 101 E HN 0.294 nan 8.360 nan 0.000 0.397 102 K N 2.868 123.287 120.400 0.032 0.000 2.318 102 K HA 0.605 4.925 4.320 -0.000 0.000 0.249 102 K C -0.559 176.095 176.600 0.089 0.000 0.942 102 K CA -0.862 55.467 56.287 0.070 0.000 0.808 102 K CB 2.021 34.483 32.500 -0.064 0.000 1.189 102 K HN 0.460 nan 8.250 nan 0.000 0.428 103 R N 1.112 121.679 120.500 0.111 0.000 2.741 103 R HA 0.356 4.696 4.340 -0.000 0.000 0.274 103 R C -1.374 174.961 176.300 0.059 0.000 1.029 103 R CA -1.025 55.150 56.100 0.124 0.000 0.880 103 R CB 0.669 31.063 30.300 0.157 0.000 1.264 103 R HN 0.443 nan 8.270 nan 0.000 0.465 104 Y N 0.251 120.547 120.300 -0.006 0.000 2.549 104 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 104 Y C 0.043 175.911 175.900 -0.053 0.000 1.053 104 Y CA -0.985 57.094 58.100 -0.034 0.000 1.105 104 Y CB 1.978 40.389 38.460 -0.082 0.000 1.258 104 Y HN 0.478 nan 8.280 nan 0.000 0.478 105 I N 2.759 123.416 120.570 0.145 0.000 2.692 105 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 105 I C -1.169 175.016 176.117 0.113 0.000 1.200 105 I CA -1.099 60.257 61.300 0.093 0.000 1.036 105 I CB 1.194 39.252 38.000 0.097 0.000 1.258 105 I HN 0.614 nan 8.210 nan 0.000 0.421 106 I N 6.809 127.461 120.570 0.138 0.000 2.919 106 I HA 0.003 4.173 4.170 -0.000 0.000 0.299 106 I C 0.251 176.458 176.117 0.150 0.000 1.221 106 I CA 0.634 62.027 61.300 0.155 0.000 1.424 106 I CB 0.473 38.636 38.000 0.271 0.000 1.358 106 I HN 0.714 nan 8.210 nan 0.000 0.551 107 A N 10.704 133.571 122.820 0.078 0.000 2.396 107 A HA 0.497 4.817 4.320 -0.000 0.000 0.279 107 A C -2.178 175.399 177.584 -0.012 0.000 1.165 107 A CA -1.223 50.843 52.037 0.048 0.000 0.824 107 A CB -0.456 18.560 19.000 0.028 0.000 1.100 107 A HN 0.674 nan 8.150 nan 0.000 0.516 108 P HA 0.053 nan 4.420 nan 0.000 0.274 108 P C -0.627 176.615 177.300 -0.096 0.000 1.231 108 P CA -0.287 62.711 63.100 -0.170 0.000 0.790 108 P CB 0.732 32.421 31.700 -0.019 0.000 0.951 109 D N 0.889 121.214 120.400 -0.124 0.000 2.363 109 D HA 0.217 4.857 4.640 -0.000 0.000 0.263 109 D C 1.418 177.698 176.300 -0.032 0.000 1.258 109 D CA 1.542 55.504 54.000 -0.063 0.000 0.907 109 D CB -0.665 40.098 40.800 -0.061 0.000 1.107 109 D HN 0.691 nan 8.370 nan 0.000 0.495 110 G N 3.784 112.573 108.800 -0.017 0.000 2.316 110 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.203 110 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.203 110 G C 0.260 175.159 174.900 -0.001 0.000 0.999 110 G CA -0.128 44.969 45.100 -0.005 0.000 0.649 110 G HN 0.549 nan 8.290 nan 0.000 0.489 111 L N 1.928 123.151 121.223 -0.000 0.000 2.578 111 L HA 0.379 4.718 4.340 -0.000 0.000 0.279 111 L C 0.307 177.174 176.870 -0.006 0.000 1.227 111 L CA 1.273 56.115 54.840 0.002 0.000 0.900 111 L CB 0.250 42.313 42.059 0.007 0.000 1.144 111 L HN 0.541 nan 8.230 nan 0.000 0.496 112 Q N 2.916 122.709 119.800 -0.012 0.000 2.394 112 Q HA 0.427 4.767 4.340 -0.000 0.000 0.273 112 Q C -0.809 175.173 176.000 -0.030 0.000 1.089 112 Q CA -1.003 54.790 55.803 -0.016 0.000 0.812 112 Q CB 2.649 31.380 28.738 -0.012 0.000 1.353 112 Q HN 0.437 nan 8.270 nan 0.000 0.438 113 V N 1.769 121.663 119.914 -0.033 0.000 2.485 113 V HA 0.261 4.380 4.120 -0.000 0.000 0.287 113 V C 1.178 177.241 176.094 -0.053 0.000 1.022 113 V CA 1.707 63.976 62.300 -0.052 0.000 1.067 113 V CB 0.087 31.880 31.823 -0.050 0.000 0.967 113 V HN 1.152 nan 8.190 nan 0.000 0.479 114 G N 3.425 112.183 108.800 -0.069 0.000 2.339 114 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.209 114 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.209 114 G C 0.391 175.259 174.900 -0.053 0.000 1.015 114 G CA 0.165 45.230 45.100 -0.060 0.000 0.635 114 G HN 0.751 nan 8.290 nan 0.000 0.499 115 Q N 1.307 121.079 119.800 -0.047 0.000 2.304 115 Q HA 0.358 4.698 4.340 -0.000 0.000 0.301 115 Q C 0.312 176.281 176.000 -0.052 0.000 1.063 115 Q CA 0.476 56.256 55.803 -0.038 0.000 0.947 115 Q CB 0.299 29.020 28.738 -0.029 0.000 1.201 115 Q HN 0.585 nan 8.270 nan 0.000 0.389 116 Q N 2.107 121.882 119.800 -0.043 0.000 2.214 116 Q HA 0.639 4.978 4.340 -0.000 0.000 0.251 116 Q C -1.559 174.412 176.000 -0.048 0.000 0.936 116 Q CA -0.633 55.137 55.803 -0.054 0.000 0.894 116 Q CB 1.863 30.579 28.738 -0.036 0.000 1.252 116 Q HN 0.557 nan 8.270 nan 0.000 0.448 117 V N 3.081 122.951 119.914 -0.073 0.000 3.206 117 V HA 0.844 4.964 4.120 -0.000 0.000 0.305 117 V C -1.674 174.388 176.094 -0.054 0.000 1.257 117 V CA -0.455 61.814 62.300 -0.052 0.000 1.057 117 V CB 2.406 34.194 31.823 -0.058 0.000 1.075 117 V HN 0.669 nan 8.190 nan 0.000 0.443 118 V N 2.056 121.972 119.914 0.003 0.000 3.301 118 V HA 0.981 5.101 4.120 -0.000 0.000 0.291 118 V C -1.183 174.969 176.094 0.097 0.000 1.549 118 V CA 0.159 62.489 62.300 0.051 0.000 1.061 118 V CB 2.228 34.087 31.823 0.061 0.000 1.154 118 V HN 1.904 nan 8.190 nan 0.000 0.466 119 A N 0.670 123.573 122.820 0.139 0.000 2.498 119 A HA 1.078 5.398 4.320 -0.000 0.000 0.298 119 A C -0.066 177.635 177.584 0.194 0.000 1.075 119 A CA 0.097 52.243 52.037 0.182 0.000 0.714 119 A CB 1.741 20.853 19.000 0.186 0.000 1.299 119 A HN 2.620 nan 8.150 nan 0.000 0.407 120 G N -0.217 108.737 108.800 0.257 0.000 2.369 120 G HA2 0.388 4.348 3.960 -0.000 0.000 0.293 120 G HA3 0.388 4.348 3.960 -0.000 0.000 0.293 120 G C -3.145 171.752 174.900 -0.005 0.000 1.301 120 G CA 0.059 45.267 45.100 0.180 0.000 0.913 120 G HN 0.386 nan 8.290 nan 0.000 0.540 121 P HA 0.160 nan 4.420 nan 0.000 0.239 121 P C 0.967 178.178 177.300 -0.148 0.000 1.188 121 P CA 1.397 64.195 63.100 -0.503 0.000 0.794 121 P CB 0.164 31.367 31.700 -0.828 0.000 0.937 122 D N -0.329 120.052 120.400 -0.031 0.000 2.249 122 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 122 D C 0.849 177.181 176.300 0.055 0.000 0.962 122 D CA -0.034 53.991 54.000 0.042 0.000 0.860 122 D CB -1.055 39.770 40.800 0.041 0.000 0.955 122 D HN -0.010 nan 8.370 nan 0.000 0.505 123 A N 1.748 124.597 122.820 0.048 0.000 2.609 123 A HA 0.227 4.547 4.320 -0.000 0.000 0.232 123 A C -1.884 175.738 177.584 0.063 0.000 1.041 123 A CA -0.608 51.465 52.037 0.060 0.000 0.753 123 A CB -0.322 18.722 19.000 0.073 0.000 0.966 123 A HN 0.234 nan 8.150 nan 0.000 0.510 124 P HA 0.193 nan 4.420 nan 0.000 0.284 124 P C -0.388 176.946 177.300 0.055 0.000 1.253 124 P CA -0.453 62.679 63.100 0.054 0.000 0.800 124 P CB 0.756 32.482 31.700 0.042 0.000 0.961 125 I N 3.027 123.630 120.570 0.055 0.000 2.501 125 I HA 0.093 4.263 4.170 -0.000 0.000 0.305 125 I C 0.835 176.981 176.117 0.047 0.000 1.197 125 I CA 0.883 62.216 61.300 0.055 0.000 1.793 125 I CB -1.800 36.231 38.000 0.052 0.000 1.521 125 I HN 0.351 nan 8.210 nan 0.000 0.843 126 Q N 2.549 122.379 119.800 0.049 0.000 2.315 126 Q HA 0.359 4.698 4.340 -0.000 0.000 0.273 126 Q C -0.642 175.390 176.000 0.053 0.000 1.053 126 Q CA -0.802 55.027 55.803 0.044 0.000 0.817 126 Q CB 3.536 32.294 28.738 0.035 0.000 1.326 126 Q HN 0.166 nan 8.270 nan 0.000 0.423 127 V N 2.001 121.948 119.914 0.055 0.000 2.923 127 V HA -0.160 3.960 4.120 -0.000 0.000 0.286 127 V C 1.435 177.572 176.094 0.072 0.000 1.376 127 V CA 2.352 64.694 62.300 0.071 0.000 1.423 127 V CB -0.176 31.680 31.823 0.054 0.000 0.865 127 V HN 1.192 nan 8.190 nan 0.000 0.514 128 G N 3.540 112.405 108.800 0.108 0.000 2.284 128 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.230 128 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.230 128 G C 0.193 175.139 174.900 0.077 0.000 1.021 128 G CA 0.124 45.281 45.100 0.094 0.000 0.619 128 G HN 0.667 nan 8.290 nan 0.000 0.510 129 N N 1.534 120.279 118.700 0.073 0.000 2.518 129 N HA 0.609 5.349 4.740 -0.000 0.000 0.283 129 N C 0.117 175.685 175.510 0.097 0.000 1.119 129 N CA 0.671 53.768 53.050 0.079 0.000 0.983 129 N CB 1.617 40.146 38.487 0.071 0.000 1.139 129 N HN 0.781 nan 8.380 nan 0.000 0.465 130 A N 2.043 124.946 122.820 0.138 0.000 2.317 130 A HA 0.763 5.083 4.320 -0.000 0.000 0.327 130 A C -0.730 177.020 177.584 0.277 0.000 1.178 130 A CA -0.414 51.748 52.037 0.209 0.000 0.817 130 A CB 0.395 19.550 19.000 0.259 0.000 1.189 130 A HN 0.529 nan 8.150 nan 0.000 0.489 131 L N 1.081 122.381 121.223 0.128 0.000 2.491 131 L HA 0.602 4.942 4.340 -0.000 0.000 0.254 131 L C -2.884 173.636 176.870 -0.585 0.000 1.048 131 L CA -1.939 52.782 54.840 -0.198 0.000 0.855 131 L CB 1.470 43.476 42.059 -0.088 0.000 1.466 131 L HN 0.269 nan 8.230 nan 0.000 0.409 132 P HA 0.334 nan 4.420 nan 0.000 0.282 132 P C 0.937 178.185 177.300 -0.087 0.000 1.262 132 P CA -0.374 62.381 63.100 -0.576 0.000 0.773 132 P CB 0.704 32.077 31.700 -0.545 0.000 0.879 133 L N 2.617 123.830 121.223 -0.017 0.000 2.119 133 L HA -0.373 3.967 4.340 -0.000 0.000 0.226 133 L C 2.347 179.282 176.870 0.109 0.000 1.093 133 L CA 1.988 56.864 54.840 0.059 0.000 0.806 133 L CB -0.826 41.276 42.059 0.071 0.000 0.902 133 L HN 0.495 nan 8.230 nan 0.000 0.444 134 R N -0.779 119.818 120.500 0.161 0.000 2.153 134 R HA -0.220 4.120 4.340 -0.000 0.000 0.252 134 R C 1.834 178.146 176.300 0.019 0.000 1.158 134 R CA 1.908 58.072 56.100 0.106 0.000 0.975 134 R CB -0.445 29.962 30.300 0.178 0.000 0.871 134 R HN 0.291 nan 8.270 nan 0.000 0.450 135 F N -0.284 119.630 119.950 -0.060 0.000 2.727 135 F HA 0.217 4.744 4.527 -0.000 0.000 0.302 135 F C 0.243 176.025 175.800 -0.031 0.000 1.097 135 F CA -0.527 57.447 58.000 -0.044 0.000 1.330 135 F CB 0.141 39.111 39.000 -0.051 0.000 1.084 135 F HN -0.179 nan 8.300 nan 0.000 0.578 136 I N 1.805 122.454 120.570 0.131 0.000 2.331 136 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 136 I C -2.208 173.934 176.117 0.042 0.000 0.998 136 I CA -2.888 58.459 61.300 0.079 0.000 1.267 136 I CB 0.332 38.369 38.000 0.063 0.000 1.386 136 I HN -0.215 nan 8.210 nan 0.000 0.476 137 P HA -0.041 nan 4.420 nan 0.000 0.262 137 P C -0.218 177.089 177.300 0.012 0.000 1.182 137 P CA -0.049 63.059 63.100 0.013 0.000 0.761 137 P CB 0.340 32.051 31.700 0.018 0.000 0.795 138 V N 3.955 123.869 119.914 0.000 0.000 2.901 138 V HA 0.271 4.390 4.120 -0.000 0.000 0.307 138 V C 1.385 177.483 176.094 0.007 0.000 1.084 138 V CA 1.931 64.232 62.300 0.002 0.000 1.184 138 V CB -0.094 31.725 31.823 -0.007 0.000 0.941 138 V HN 0.971 nan 8.190 nan 0.000 0.493 139 G N 3.827 112.633 108.800 0.011 0.000 2.659 139 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.212 139 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.212 139 G C 0.593 175.505 174.900 0.020 0.000 1.226 139 G CA 0.551 45.658 45.100 0.013 0.000 0.739 139 G HN 1.991 nan 8.290 nan 0.000 0.528 140 T N 0.288 114.856 114.554 0.025 0.000 2.854 140 T HA 0.424 4.774 4.350 -0.000 0.000 0.336 140 T C 0.651 175.375 174.700 0.040 0.000 1.095 140 T CA 0.535 62.655 62.100 0.034 0.000 1.118 140 T CB 1.356 70.248 68.868 0.040 0.000 1.025 140 T HN 1.907 nan 8.240 nan 0.000 0.549 141 V N 0.157 120.100 119.914 0.048 0.000 2.547 141 V HA 0.917 5.037 4.120 -0.000 0.000 0.299 141 V C -0.086 176.059 176.094 0.086 0.000 1.040 141 V CA -0.927 61.408 62.300 0.058 0.000 0.913 141 V CB 1.147 33.000 31.823 0.051 0.000 0.992 141 V HN 1.061 nan 8.190 nan 0.000 0.449 142 V N 4.335 124.311 119.914 0.103 0.000 3.178 142 V HA 0.684 4.804 4.120 -0.000 0.000 0.302 142 V C -1.159 175.039 176.094 0.175 0.000 1.262 142 V CA -0.301 62.085 62.300 0.144 0.000 1.030 142 V CB 2.296 34.166 31.823 0.079 0.000 1.074 142 V HN 1.463 nan 8.190 nan 0.000 0.438 143 H N 3.096 122.195 119.070 0.048 0.000 2.771 143 H HA 0.795 5.350 4.556 -0.000 0.000 0.344 143 H C 0.329 175.686 175.328 0.050 0.000 1.260 143 H CA -0.412 55.661 56.048 0.041 0.000 1.276 143 H CB 1.481 31.265 29.762 0.038 0.000 1.881 143 H HN 2.066 nan 8.280 nan 0.000 0.615 144 A N 0.285 123.100 122.820 -0.009 0.000 2.560 144 A HA -0.126 4.194 4.320 -0.000 0.000 0.299 144 A C 0.076 177.617 177.584 -0.071 0.000 1.484 144 A CA 0.798 52.782 52.037 -0.088 0.000 0.749 144 A CB -2.660 16.267 19.000 -0.122 0.000 1.072 144 A HN 0.507 nan 8.150 nan 0.000 0.426 145 V N -0.049 119.852 119.914 -0.020 0.000 3.133 145 V HA 0.340 4.459 4.120 -0.000 0.000 0.305 145 V C 0.988 177.106 176.094 0.040 0.000 1.084 145 V CA -0.192 62.126 62.300 0.030 0.000 1.089 145 V CB 1.117 32.965 31.823 0.042 0.000 1.073 145 V HN 0.668 nan 8.190 nan 0.000 0.477 146 E N 0.243 120.504 120.200 0.101 0.000 2.239 146 E HA 0.384 4.733 4.350 -0.000 0.000 0.261 146 E C 0.108 176.769 176.600 0.102 0.000 1.016 146 E CA -0.762 55.706 56.400 0.113 0.000 0.882 146 E CB 1.721 31.542 29.700 0.202 0.000 1.190 146 E HN 0.407 nan 8.360 nan 0.000 0.415 147 L N 0.263 121.541 121.223 0.091 0.000 2.467 147 L HA 0.182 4.522 4.340 -0.000 0.000 0.213 147 L C -0.129 176.814 176.870 0.121 0.000 1.053 147 L CA 1.088 55.982 54.840 0.090 0.000 0.847 147 L CB 0.620 42.709 42.059 0.050 0.000 1.075 147 L HN 0.425 nan 8.230 nan 0.000 0.479 148 E N 1.136 121.397 120.200 0.102 0.000 2.234 148 E HA 0.320 4.669 4.350 -0.000 0.000 0.266 148 E C -2.460 174.174 176.600 0.058 0.000 0.877 148 E CA -2.325 54.125 56.400 0.083 0.000 0.758 148 E CB 1.617 31.346 29.700 0.048 0.000 1.170 148 E HN -0.093 nan 8.360 nan 0.000 0.415 149 P HA -0.155 nan 4.420 nan 0.000 0.263 149 P C -0.052 177.209 177.300 -0.065 0.000 1.175 149 P CA 0.341 63.409 63.100 -0.053 0.000 0.761 149 P CB 0.596 32.169 31.700 -0.212 0.000 0.794 150 K N 1.029 121.365 120.400 -0.106 0.000 3.595 150 K HA -0.200 4.119 4.320 -0.000 0.000 0.284 150 K C 1.173 177.944 176.600 0.285 0.000 1.150 150 K CA 1.623 57.822 56.287 -0.146 0.000 1.056 150 K CB -1.805 30.535 32.500 -0.265 0.000 1.354 150 K HN 0.569 nan 8.250 nan 0.000 0.448 151 K N 0.969 121.482 120.400 0.188 0.000 2.504 151 K HA 0.058 4.378 4.320 -0.000 0.000 0.195 151 K C 0.783 177.497 176.600 0.190 0.000 1.036 151 K CA 0.779 57.166 56.287 0.167 0.000 0.984 151 K CB 0.141 32.695 32.500 0.090 0.000 0.788 151 K HN 0.501 nan 8.250 nan 0.000 0.488 152 G N 0.482 109.440 108.800 0.264 0.000 2.697 152 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.686 152 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.686 152 G C -0.611 174.328 174.900 0.065 0.000 1.179 152 G CA -0.707 44.485 45.100 0.154 0.000 0.765 152 G HN 0.243 nan 8.290 nan 0.000 0.649 153 A N 0.829 123.641 122.820 -0.014 0.000 2.531 153 A HA 0.623 4.943 4.320 -0.000 0.000 0.236 153 A C 1.107 178.533 177.584 -0.262 0.000 1.062 153 A CA 1.238 53.191 52.037 -0.141 0.000 0.760 153 A CB 0.219 19.070 19.000 -0.249 0.000 0.995 153 A HN 1.139 nan 8.150 nan 0.000 0.501 154 K N 0.512 120.806 120.400 -0.178 0.000 2.617 154 K HA 0.246 4.566 4.320 -0.000 0.000 0.184 154 K C -1.454 175.087 176.600 -0.098 0.000 1.295 154 K CA -0.107 56.085 56.287 -0.158 0.000 1.112 154 K CB 0.332 32.785 32.500 -0.078 0.000 1.069 154 K HN 0.479 nan 8.250 nan 0.000 0.570 155 L N 0.313 121.489 121.223 -0.079 0.000 2.424 155 L HA 0.572 4.912 4.340 -0.000 0.000 0.258 155 L C -0.621 176.246 176.870 -0.005 0.000 0.995 155 L CA -0.645 54.178 54.840 -0.028 0.000 0.821 155 L CB 1.716 43.775 42.059 0.001 0.000 1.383 155 L HN 0.162 nan 8.230 nan 0.000 0.410 156 A N 2.282 125.114 122.820 0.020 0.000 1.867 156 A HA -0.181 4.138 4.320 -0.000 0.000 0.248 156 A C 0.769 178.407 177.584 0.090 0.000 1.313 156 A CA 1.600 53.671 52.037 0.058 0.000 0.732 156 A CB -1.032 18.021 19.000 0.088 0.000 1.196 156 A HN 0.854 nan 8.150 nan 0.000 0.275 157 R N 0.386 120.919 120.500 0.056 0.000 2.504 157 R HA 0.471 4.811 4.340 -0.000 0.000 0.341 157 R C 0.791 177.121 176.300 0.050 0.000 0.905 157 R CA 0.313 56.464 56.100 0.085 0.000 1.133 157 R CB 0.017 30.331 30.300 0.024 0.000 1.704 157 R HN 1.197 nan 8.270 nan 0.000 0.503 158 A N 2.059 124.892 122.820 0.022 0.000 2.648 158 A HA 0.626 4.946 4.320 -0.000 0.000 0.269 158 A C 0.619 178.181 177.584 -0.038 0.000 1.392 158 A CA 0.217 52.250 52.037 -0.006 0.000 1.019 158 A CB -0.475 18.529 19.000 0.007 0.000 1.009 158 A HN 0.594 nan 8.150 nan 0.000 0.565 159 A N -1.388 121.403 122.820 -0.049 0.000 1.736 159 A HA 0.399 4.719 4.320 -0.000 0.000 0.241 159 A C 1.576 179.142 177.584 -0.030 0.000 1.265 159 A CA 0.865 52.859 52.037 -0.072 0.000 0.638 159 A CB -1.495 17.408 19.000 -0.161 0.000 1.317 159 A HN 2.577 nan 8.150 nan 0.000 0.231 160 G N 0.968 109.745 108.800 -0.039 0.000 2.179 160 G HA2 0.071 4.031 3.960 -0.000 0.000 0.260 160 G HA3 0.071 4.031 3.960 -0.000 0.000 0.260 160 G C 1.396 176.290 174.900 -0.009 0.000 0.977 160 G CA 1.551 46.639 45.100 -0.020 0.000 0.641 160 G HN 3.026 nan 8.290 nan 0.000 0.533 161 T N -1.148 113.402 114.554 -0.006 0.000 2.816 161 T HA 0.760 5.110 4.350 -0.000 0.000 0.282 161 T C 0.224 174.939 174.700 0.025 0.000 0.993 161 T CA 0.855 62.964 62.100 0.015 0.000 0.994 161 T CB 1.866 70.750 68.868 0.026 0.000 1.025 161 T HN 1.997 nan 8.240 nan 0.000 0.529 162 S N -0.903 114.824 115.700 0.045 0.000 2.614 162 S HA 0.640 5.109 4.470 -0.000 0.000 0.280 162 S C -0.965 173.670 174.600 0.059 0.000 1.111 162 S CA -0.832 57.408 58.200 0.067 0.000 0.847 162 S CB 0.588 63.817 63.200 0.048 0.000 1.079 162 S HN 1.564 nan 8.310 nan 0.000 0.452 163 A N 1.022 123.883 122.820 0.070 0.000 2.356 163 A HA 0.881 5.201 4.320 -0.000 0.000 0.323 163 A C -0.723 176.891 177.584 0.049 0.000 1.119 163 A CA -0.746 51.322 52.037 0.052 0.000 0.790 163 A CB 1.889 20.919 19.000 0.051 0.000 1.273 163 A HN 0.879 nan 8.150 nan 0.000 0.452 164 Q N 1.816 121.638 119.800 0.037 0.000 2.310 164 Q HA 0.438 4.777 4.340 -0.000 0.000 0.270 164 Q C -1.078 174.938 176.000 0.027 0.000 1.025 164 Q CA -0.793 55.030 55.803 0.032 0.000 0.772 164 Q CB 1.071 29.824 28.738 0.026 0.000 1.253 164 Q HN 0.674 nan 8.270 nan 0.000 0.450 165 I N 3.621 124.208 120.570 0.028 0.000 2.752 165 I HA -0.124 4.046 4.170 -0.000 0.000 0.289 165 I C 0.750 176.875 176.117 0.014 0.000 1.197 165 I CA 0.923 62.236 61.300 0.022 0.000 1.432 165 I CB 1.014 39.028 38.000 0.024 0.000 1.359 165 I HN 0.878 nan 8.210 nan 0.000 0.571 166 Q N 3.964 123.769 119.800 0.008 0.000 2.431 166 Q HA 0.322 4.661 4.340 -0.000 0.000 0.244 166 Q C 0.463 176.460 176.000 -0.004 0.000 0.880 166 Q CA 0.683 56.487 55.803 0.002 0.000 0.954 166 Q CB 1.160 29.897 28.738 -0.001 0.000 1.105 166 Q HN 0.933 nan 8.270 nan 0.000 0.558 167 G N -1.001 107.795 108.800 -0.006 0.000 2.500 167 G HA2 0.538 4.498 3.960 -0.000 0.000 0.299 167 G HA3 0.538 4.498 3.960 -0.000 0.000 0.299 167 G C -1.538 173.354 174.900 -0.013 0.000 1.242 167 G CA -0.908 44.185 45.100 -0.012 0.000 0.859 167 G HN -0.079 nan 8.290 nan 0.000 0.481 168 R N -0.050 120.438 120.500 -0.019 0.000 2.740 168 R HA 0.591 4.931 4.340 -0.000 0.000 0.273 168 R C -1.490 174.797 176.300 -0.022 0.000 0.998 168 R CA -0.735 55.352 56.100 -0.022 0.000 0.900 168 R CB 2.335 32.612 30.300 -0.038 0.000 1.223 168 R HN 0.566 nan 8.270 nan 0.000 0.466 169 E N 1.155 121.346 120.200 -0.015 0.000 4.139 169 E HA 0.213 4.563 4.350 -0.000 0.000 0.227 169 E C 0.546 177.114 176.600 -0.054 0.000 1.187 169 E CA 0.196 56.587 56.400 -0.015 0.000 1.324 169 E CB 1.155 30.869 29.700 0.023 0.000 1.207 169 E HN 0.986 nan 8.360 nan 0.000 0.422 170 G N 2.342 111.092 108.800 -0.083 0.000 2.595 170 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.297 170 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.297 170 G C 0.688 175.467 174.900 -0.201 0.000 1.181 170 G CA 0.433 45.457 45.100 -0.127 0.000 0.963 170 G HN 0.385 nan 8.290 nan 0.000 0.541 171 D N 0.321 120.518 120.400 -0.339 0.000 2.348 171 D HA 0.147 4.787 4.640 -0.000 0.000 0.216 171 D C 0.751 176.613 176.300 -0.730 0.000 0.970 171 D CA 1.044 54.705 54.000 -0.566 0.000 0.889 171 D CB 0.081 40.446 40.800 -0.725 0.000 0.912 171 D HN 0.293 nan 8.370 nan 0.000 0.524 172 Y N -0.496 119.642 120.300 -0.271 0.000 2.654 172 Y HA 0.459 5.008 4.550 -0.000 0.000 0.328 172 Y C 0.198 176.014 175.900 -0.141 0.000 1.174 172 Y CA -1.588 56.377 58.100 -0.226 0.000 1.293 172 Y CB 1.197 39.523 38.460 -0.223 0.000 1.464 172 Y HN -0.370 nan 8.280 nan 0.000 0.559 173 V N 2.241 122.238 119.914 0.138 0.000 2.739 173 V HA 0.417 4.537 4.120 -0.000 0.000 0.293 173 V C -1.321 174.778 176.094 0.010 0.000 1.199 173 V CA -0.797 61.530 62.300 0.045 0.000 0.931 173 V CB 0.636 32.485 31.823 0.043 0.000 1.052 173 V HN 0.553 nan 8.190 nan 0.000 0.441 174 I N 6.968 127.530 120.570 -0.013 0.000 2.813 174 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 174 I C 0.195 176.306 176.117 -0.009 0.000 1.196 174 I CA 0.711 61.993 61.300 -0.029 0.000 1.421 174 I CB 0.416 38.398 38.000 -0.029 0.000 1.365 174 I HN 0.522 nan 8.210 nan 0.000 0.591 175 L N 4.574 125.792 121.223 -0.008 0.000 2.422 175 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 175 L C -0.427 176.448 176.870 0.007 0.000 0.984 175 L CA -1.137 53.707 54.840 0.007 0.000 0.819 175 L CB 2.152 44.221 42.059 0.017 0.000 1.330 175 L HN 0.539 nan 8.230 nan 0.000 0.410 176 R N 3.687 124.195 120.500 0.013 0.000 2.230 176 R HA 0.518 4.857 4.340 -0.000 0.000 0.337 176 R C -1.301 175.010 176.300 0.019 0.000 1.063 176 R CA -0.132 55.976 56.100 0.013 0.000 0.935 176 R CB 0.024 30.333 30.300 0.014 0.000 1.121 176 R HN 0.492 nan 8.270 nan 0.000 0.486 177 L N 6.686 127.919 121.223 0.017 0.000 2.439 177 L HA 0.403 4.742 4.340 -0.000 0.000 0.259 177 L C -1.343 175.539 176.870 0.020 0.000 1.129 177 L CA -2.475 52.377 54.840 0.020 0.000 0.803 177 L CB 1.056 43.126 42.059 0.017 0.000 1.161 177 L HN 0.483 nan 8.230 nan 0.000 0.462 178 P HA -0.171 nan 4.420 nan 0.000 0.216 178 P C 1.559 178.870 177.300 0.018 0.000 1.157 178 P CA 1.323 64.437 63.100 0.022 0.000 0.880 178 P CB 0.219 31.934 31.700 0.024 0.000 0.791 179 S N -1.866 113.844 115.700 0.017 0.000 2.402 179 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 179 S C 1.752 176.360 174.600 0.013 0.000 1.030 179 S CA 1.658 59.867 58.200 0.015 0.000 1.003 179 S CB -1.137 62.071 63.200 0.012 0.000 0.813 179 S HN 0.436 nan 8.310 nan 0.000 0.477 180 G N 1.047 109.855 108.800 0.013 0.000 2.179 180 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 180 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 180 G C -0.100 174.805 174.900 0.009 0.000 0.990 180 G CA 0.186 45.292 45.100 0.011 0.000 0.646 180 G HN 0.597 nan 8.290 nan 0.000 0.517 181 E N 0.592 120.798 120.200 0.009 0.000 2.354 181 E HA 0.516 4.866 4.350 -0.000 0.000 0.269 181 E C 0.172 176.776 176.600 0.006 0.000 1.036 181 E CA -0.689 55.715 56.400 0.008 0.000 0.876 181 E CB 0.341 30.046 29.700 0.008 0.000 1.009 181 E HN 0.299 nan 8.360 nan 0.000 0.416 182 L N 4.588 125.813 121.223 0.003 0.000 2.257 182 L HA 0.441 4.780 4.340 -0.000 0.000 0.290 182 L C 0.127 176.993 176.870 -0.007 0.000 1.044 182 L CA -0.530 54.308 54.840 -0.003 0.000 0.810 182 L CB 1.071 43.125 42.059 -0.008 0.000 1.193 182 L HN 0.533 nan 8.230 nan 0.000 0.425 183 R N 3.085 123.580 120.500 -0.009 0.000 2.599 183 R HA 0.357 4.697 4.340 -0.000 0.000 0.295 183 R C -0.886 175.379 176.300 -0.059 0.000 0.963 183 R CA -0.647 55.446 56.100 -0.012 0.000 0.883 183 R CB 1.431 31.739 30.300 0.013 0.000 1.171 183 R HN 0.370 nan 8.270 nan 0.000 0.450 184 K N 2.978 123.293 120.400 -0.142 0.000 2.312 184 K HA 0.274 4.594 4.320 -0.000 0.000 0.287 184 K C -0.792 175.609 176.600 -0.331 0.000 1.062 184 K CA -0.374 55.723 56.287 -0.317 0.000 0.934 184 K CB 1.410 33.539 32.500 -0.619 0.000 1.027 184 K HN 0.256 nan 8.250 nan 0.000 0.478 185 V N 2.212 122.035 119.914 -0.151 0.000 2.815 185 V HA 0.139 4.258 4.120 -0.000 0.000 0.314 185 V C -0.278 176.001 176.094 0.308 0.000 1.064 185 V CA -1.016 61.308 62.300 0.040 0.000 0.952 185 V CB 1.647 33.526 31.823 0.093 0.000 1.020 185 V HN 0.745 nan 8.190 nan 0.000 0.439 186 H N 1.454 120.768 119.070 0.407 0.000 2.764 186 H HA 0.301 4.857 4.556 -0.000 0.000 0.341 186 H C 1.322 176.777 175.328 0.211 0.000 1.072 186 H CA 0.924 57.252 56.048 0.466 0.000 1.444 186 H CB 1.557 31.528 29.762 0.349 0.000 1.458 186 H HN 0.789 nan 8.280 nan 0.000 0.572 187 G N 3.641 112.450 108.800 0.016 0.000 2.450 187 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 187 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 187 G C 1.294 176.319 174.900 0.209 0.000 1.130 187 G CA 0.469 45.619 45.100 0.082 0.000 0.760 187 G HN 0.635 nan 8.290 nan 0.000 0.557 188 E N -0.052 120.426 120.200 0.463 0.000 2.106 188 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 188 E C 1.359 178.039 176.600 0.134 0.000 0.984 188 E CA -0.007 56.536 56.400 0.237 0.000 0.806 188 E CB -0.638 29.152 29.700 0.150 0.000 0.750 188 E HN 0.269 nan 8.360 nan 0.000 0.458 189 C N 2.408 121.833 119.300 0.207 0.000 2.465 189 C HA -0.088 4.371 4.460 -0.000 0.000 0.402 189 C C 0.846 175.937 174.990 0.169 0.000 1.448 189 C CA -0.334 58.805 59.018 0.202 0.000 1.589 189 C CB -1.612 26.254 27.740 0.210 0.000 2.535 189 C HN 0.163 nan 8.230 nan 0.000 0.600 190 Y N 1.380 121.771 120.300 0.152 0.000 2.299 190 Y HA 0.489 5.039 4.550 -0.000 0.000 0.335 190 Y C 0.677 176.635 175.900 0.098 0.000 1.287 190 Y CA 0.775 58.963 58.100 0.146 0.000 1.424 190 Y CB 0.625 39.226 38.460 0.235 0.000 1.326 190 Y HN 0.846 nan 8.280 nan 0.000 0.567 191 A N 0.645 123.584 122.820 0.200 0.000 2.602 191 A HA 0.603 4.923 4.320 -0.000 0.000 0.290 191 A C -1.180 176.439 177.584 0.059 0.000 1.114 191 A CA -0.549 51.541 52.037 0.088 0.000 0.683 191 A CB 1.557 20.585 19.000 0.047 0.000 1.281 191 A HN 0.514 nan 8.150 nan 0.000 0.416 192 T N 0.707 115.211 114.554 -0.084 0.000 3.009 192 T HA 0.444 4.794 4.350 -0.000 0.000 0.346 192 T C -0.346 174.316 174.700 -0.064 0.000 1.092 192 T CA 0.017 62.054 62.100 -0.105 0.000 1.080 192 T CB -0.056 68.682 68.868 -0.216 0.000 1.037 192 T HN 2.027 nan 8.240 nan 0.000 0.487 193 V N 5.667 125.615 119.914 0.056 0.000 2.889 193 V HA 0.351 4.471 4.120 -0.000 0.000 0.293 193 V C 0.872 177.086 176.094 0.201 0.000 1.273 193 V CA 2.337 64.704 62.300 0.111 0.000 1.365 193 V CB -0.745 31.132 31.823 0.089 0.000 0.837 193 V HN 1.582 nan 8.190 nan 0.000 0.492 194 G N 3.760 112.686 108.800 0.210 0.000 2.479 194 G HA2 0.474 4.434 3.960 -0.000 0.000 0.686 194 G HA3 0.474 4.434 3.960 -0.000 0.000 0.686 194 G C -0.452 174.559 174.900 0.186 0.000 1.295 194 G CA -0.417 44.794 45.100 0.185 0.000 0.922 194 G HN 2.174 nan 8.290 nan 0.000 0.582 195 A N -0.882 121.930 122.820 -0.014 0.000 2.279 195 A HA 0.798 5.118 4.320 -0.000 0.000 0.303 195 A C 1.584 178.956 177.584 -0.354 0.000 1.108 195 A CA 0.394 52.367 52.037 -0.106 0.000 0.830 195 A CB 1.303 20.273 19.000 -0.050 0.000 1.106 195 A HN 1.824 nan 8.150 nan 0.000 0.493 196 V N 1.254 120.971 119.914 -0.330 0.000 2.427 196 V HA 0.241 4.361 4.120 -0.000 0.000 0.248 196 V C 1.465 177.437 176.094 -0.203 0.000 1.051 196 V CA 1.580 63.663 62.300 -0.362 0.000 1.048 196 V CB -2.094 29.633 31.823 -0.160 0.000 0.666 196 V HN 2.082 nan 8.190 nan 0.000 0.456 197 G N -0.089 108.638 108.800 -0.120 0.000 2.663 197 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.686 197 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.686 197 G C 0.024 174.895 174.900 -0.048 0.000 1.246 197 G CA 0.005 45.061 45.100 -0.074 0.000 0.795 197 G HN 0.829 nan 8.290 nan 0.000 0.627 198 N N -1.476 117.209 118.700 -0.025 0.000 2.780 198 N HA -0.111 4.629 4.740 -0.000 0.000 0.247 198 N C 1.429 176.950 175.510 0.019 0.000 1.076 198 N CA 1.136 54.183 53.050 -0.006 0.000 0.688 198 N CB -1.043 37.431 38.487 -0.022 0.000 0.957 198 N HN 2.059 nan 8.380 nan 0.000 0.551 199 A N -0.211 122.615 122.820 0.009 0.000 2.168 199 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 199 A C 1.688 179.294 177.584 0.036 0.000 1.152 199 A CA 1.341 53.391 52.037 0.021 0.000 0.716 199 A CB -0.001 19.001 19.000 0.004 0.000 0.794 199 A HN 0.597 nan 8.150 nan 0.000 0.465 200 D N -0.965 119.452 120.400 0.028 0.000 2.178 200 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 200 D C 1.561 177.877 176.300 0.027 0.000 0.974 200 D CA 1.518 55.525 54.000 0.011 0.000 0.841 200 D CB -0.384 40.408 40.800 -0.014 0.000 0.953 200 D HN 0.735 nan 8.370 nan 0.000 0.478 201 H N 2.452 121.502 119.070 -0.033 0.000 2.337 201 H HA -0.233 4.323 4.556 -0.000 0.000 0.288 201 H C 1.943 177.264 175.328 -0.013 0.000 1.117 201 H CA 2.814 58.848 56.048 -0.023 0.000 1.205 201 H CB -0.062 29.689 29.762 -0.018 0.000 1.353 201 H HN 0.158 nan 8.280 nan 0.000 0.480 202 K N -0.509 119.893 120.400 0.003 0.000 2.442 202 K HA -0.143 4.177 4.320 -0.000 0.000 0.199 202 K C 1.009 177.549 176.600 -0.099 0.000 1.044 202 K CA 1.720 57.974 56.287 -0.054 0.000 0.941 202 K CB 0.020 32.531 32.500 0.018 0.000 0.759 202 K HN 0.403 nan 8.250 nan 0.000 0.472 203 N N 1.483 120.126 118.700 -0.094 0.000 2.299 203 N HA 0.096 4.836 4.740 -0.000 0.000 0.187 203 N C 0.731 176.189 175.510 -0.088 0.000 1.099 203 N CA 0.143 53.146 53.050 -0.077 0.000 0.867 203 N CB 0.150 38.608 38.487 -0.048 0.000 0.974 203 N HN 0.428 nan 8.380 nan 0.000 0.477 204 I N -0.577 119.916 120.570 -0.129 0.000 2.648 204 I HA 0.140 4.309 4.170 -0.000 0.000 0.284 204 I C 0.007 176.081 176.117 -0.073 0.000 1.153 204 I CA -0.271 60.976 61.300 -0.089 0.000 1.426 204 I CB 0.661 38.605 38.000 -0.094 0.000 1.381 204 I HN -0.396 nan 8.210 nan 0.000 0.571 205 V N 7.595 127.495 119.914 -0.025 0.000 2.350 205 V HA 0.162 4.282 4.120 -0.000 0.000 0.276 205 V C 1.089 177.180 176.094 -0.005 0.000 1.028 205 V CA -0.335 61.952 62.300 -0.022 0.000 0.860 205 V CB 1.286 33.109 31.823 0.001 0.000 0.990 205 V HN 0.847 nan 8.190 nan 0.000 0.453 206 L N 4.434 125.636 121.223 -0.034 0.000 1.963 206 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 206 L C 1.975 178.810 176.870 -0.059 0.000 1.076 206 L CA 2.450 57.261 54.840 -0.049 0.000 0.772 206 L CB -0.492 41.523 42.059 -0.074 0.000 0.892 206 L HN 0.970 nan 8.230 nan 0.000 0.435 207 G N -0.876 107.896 108.800 -0.046 0.000 3.349 207 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.202 207 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.202 207 G C 0.193 175.053 174.900 -0.067 0.000 1.588 207 G CA 0.162 45.243 45.100 -0.033 0.000 1.198 207 G HN 0.432 nan 8.290 nan 0.000 0.588 208 K N 0.134 120.441 120.400 -0.154 0.000 2.331 208 K HA 0.892 5.212 4.320 -0.000 0.000 0.238 208 K C 1.354 177.848 176.600 -0.177 0.000 1.058 208 K CA 0.006 56.199 56.287 -0.156 0.000 0.871 208 K CB 1.713 34.100 32.500 -0.189 0.000 1.292 208 K HN 0.809 nan 8.250 nan 0.000 0.470 209 A N 0.849 123.584 122.820 -0.142 0.000 1.969 209 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 209 A C 1.307 178.781 177.584 -0.184 0.000 1.169 209 A CA 1.502 53.464 52.037 -0.125 0.000 0.635 209 A CB -1.233 17.721 19.000 -0.077 0.000 0.810 209 A HN 0.795 nan 8.150 nan 0.000 0.445 210 G N -2.609 106.031 108.800 -0.265 0.000 2.479 210 G HA2 0.288 4.248 3.960 -0.000 0.000 0.275 210 G HA3 0.288 4.248 3.960 -0.000 0.000 0.275 210 G C 0.695 175.140 174.900 -0.758 0.000 1.421 210 G CA 0.665 45.504 45.100 -0.435 0.000 1.059 210 G HN 0.600 nan 8.290 nan 0.000 0.535 211 R N -2.693 116.828 120.500 -1.631 0.000 1.300 211 R HA -0.279 4.061 4.340 -0.000 0.000 0.029 211 R C 2.466 178.595 176.300 -0.286 0.000 0.959 211 R CA 2.544 58.013 56.100 -1.052 0.000 1.961 211 R CB -1.809 28.059 30.300 -0.719 0.000 0.177 211 R HN 0.471 nan 8.270 nan 0.000 0.727 212 S N -0.155 115.418 115.700 -0.211 0.000 2.399 212 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 212 S C 1.609 176.221 174.600 0.020 0.000 1.063 212 S CA 1.774 59.941 58.200 -0.056 0.000 1.070 212 S CB -0.281 62.882 63.200 -0.063 0.000 0.904 212 S HN 0.326 nan 8.310 nan 0.000 0.456 213 R N 0.086 120.580 120.500 -0.010 0.000 2.062 213 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 213 R C 1.941 178.404 176.300 0.271 0.000 1.128 213 R CA 1.031 57.199 56.100 0.113 0.000 0.960 213 R CB -1.099 29.266 30.300 0.108 0.000 0.855 213 R HN 0.517 nan 8.270 nan 0.000 0.432 214 W N 1.168 122.518 121.300 0.083 0.000 2.321 214 W HA -0.099 4.561 4.660 -0.000 0.000 0.285 214 W C 1.516 178.111 176.519 0.127 0.000 1.213 214 W CA 0.507 57.917 57.345 0.109 0.000 1.205 214 W CB -0.830 28.701 29.460 0.117 0.000 1.134 214 W HN 0.030 nan 8.180 nan 0.000 0.549 215 L N 0.338 121.760 121.223 0.332 0.000 2.688 215 L HA 0.286 4.626 4.340 -0.000 0.000 0.234 215 L C 1.575 178.559 176.870 0.190 0.000 1.192 215 L CA 0.359 55.343 54.840 0.239 0.000 0.984 215 L CB -0.913 41.259 42.059 0.188 0.000 1.232 215 L HN 0.127 nan 8.230 nan 0.000 0.465 216 G N 1.205 110.123 108.800 0.196 0.000 2.305 216 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.287 216 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.287 216 G C 0.251 175.237 174.900 0.144 0.000 1.036 216 G CA 0.004 45.200 45.100 0.160 0.000 0.887 216 G HN 0.468 nan 8.290 nan 0.000 0.505 217 R N 0.429 121.011 120.500 0.137 0.000 2.312 217 R HA 0.264 4.604 4.340 -0.000 0.000 0.310 217 R C 0.662 177.039 176.300 0.129 0.000 1.064 217 R CA -0.935 55.244 56.100 0.132 0.000 0.983 217 R CB 0.912 31.278 30.300 0.109 0.000 1.139 217 R HN 0.196 nan 8.270 nan 0.000 0.536 218 R N 2.610 123.210 120.500 0.166 0.000 2.811 218 R HA 0.086 4.425 4.340 -0.000 0.000 0.265 218 R C -1.961 174.436 176.300 0.160 0.000 1.026 218 R CA -1.273 54.933 56.100 0.176 0.000 1.142 218 R CB -0.040 30.396 30.300 0.227 0.000 1.027 218 R HN 0.383 nan 8.270 nan 0.000 0.465 219 P HA -0.001 nan 4.420 nan 0.000 0.268 219 P C -0.855 176.388 177.300 -0.095 0.000 1.204 219 P CA 0.317 63.434 63.100 0.029 0.000 0.768 219 P CB 0.450 32.175 31.700 0.043 0.000 0.842 220 H N 1.679 120.438 119.070 -0.518 0.000 2.459 220 H HA 0.471 5.027 4.556 -0.000 0.000 0.332 220 H C -0.718 174.217 175.328 -0.654 0.000 1.094 220 H CA -1.069 54.194 56.048 -1.308 0.000 1.224 220 H CB 1.395 30.547 29.762 -1.018 0.000 1.449 220 H HN 0.235 nan 8.280 nan 0.000 0.484 221 V N 6.304 126.064 119.914 -0.258 0.000 2.459 221 V HA 0.433 4.552 4.120 -0.000 0.000 0.295 221 V C -0.212 175.949 176.094 0.112 0.000 1.029 221 V CA -0.830 61.502 62.300 0.054 0.000 0.874 221 V CB 1.145 33.027 31.823 0.099 0.000 0.985 221 V HN 0.903 nan 8.190 nan 0.000 0.438 222 R N 4.587 125.105 120.500 0.031 0.000 2.698 222 R HA 0.235 4.575 4.340 -0.000 0.000 0.266 222 R C 1.384 177.614 176.300 -0.117 0.000 1.026 222 R CA 0.442 56.526 56.100 -0.026 0.000 1.102 222 R CB 0.217 30.488 30.300 -0.048 0.000 0.978 222 R HN 0.981 nan 8.270 nan 0.000 0.436 223 G N 1.788 110.416 108.800 -0.287 0.000 2.798 223 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.202 223 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.202 223 G C 0.015 174.692 174.900 -0.372 0.000 1.432 223 G CA 0.366 44.994 45.100 -0.786 0.000 0.861 223 G HN 0.796 nan 8.290 nan 0.000 0.598 224 A N -0.451 122.254 122.820 -0.191 0.000 2.522 224 A HA 0.420 4.740 4.320 -0.000 0.000 0.275 224 A C 1.081 178.625 177.584 -0.067 0.000 1.058 224 A CA 1.635 53.644 52.037 -0.047 0.000 0.880 224 A CB -1.059 17.942 19.000 0.001 0.000 0.946 224 A HN 2.199 nan 8.150 nan 0.000 0.526 225 A N 1.953 124.735 122.820 -0.063 0.000 2.424 225 A HA 0.255 4.575 4.320 -0.000 0.000 0.220 225 A C 0.088 177.649 177.584 -0.039 0.000 2.882 225 A CA 0.415 52.425 52.037 -0.044 0.000 1.589 225 A CB -1.464 17.509 19.000 -0.044 0.000 0.160 225 A HN 0.922 nan 8.150 nan 0.000 0.566 226 M N -0.622 118.949 119.600 -0.047 0.000 2.779 226 M HA 0.496 4.975 4.480 -0.000 0.000 0.277 226 M C -0.718 175.573 176.300 -0.015 0.000 1.284 226 M CA -0.905 54.377 55.300 -0.030 0.000 0.801 226 M CB 1.186 33.764 32.600 -0.036 0.000 1.712 226 M HN 0.223 nan 8.290 nan 0.000 0.453 227 N N 1.294 119.990 118.700 -0.006 0.000 2.489 227 N HA 0.390 5.130 4.740 -0.000 0.000 0.284 227 N C -2.069 173.446 175.510 0.008 0.000 1.158 227 N CA -1.346 51.705 53.050 0.000 0.000 0.965 227 N CB 0.460 38.946 38.487 -0.002 0.000 1.195 227 N HN 0.392 nan 8.380 nan 0.000 0.506 228 P HA -0.209 nan 4.420 nan 0.000 0.218 228 P C 0.797 178.095 177.300 -0.003 0.000 1.146 228 P CA 1.196 64.302 63.100 0.011 0.000 0.820 228 P CB 0.155 31.860 31.700 0.009 0.000 0.778 229 V N 0.982 120.892 119.914 -0.007 0.000 2.427 229 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 229 V C 2.078 178.155 176.094 -0.029 0.000 1.051 229 V CA 2.109 64.399 62.300 -0.016 0.000 1.048 229 V CB -1.089 30.726 31.823 -0.012 0.000 0.666 229 V HN 0.121 nan 8.190 nan 0.000 0.456 230 D N -1.952 118.435 120.400 -0.021 0.000 2.346 230 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 230 D C 0.624 176.903 176.300 -0.035 0.000 1.001 230 D CA 0.592 54.571 54.000 -0.035 0.000 0.871 230 D CB 0.471 41.259 40.800 -0.021 0.000 0.943 230 D HN 0.476 nan 8.370 nan 0.000 0.518 231 H N -1.290 117.688 119.070 -0.153 0.000 3.060 231 H HA 0.130 4.686 4.556 -0.000 0.000 0.330 231 H C -2.286 172.931 175.328 -0.186 0.000 1.305 231 H CA -0.991 54.921 56.048 -0.226 0.000 1.209 231 H CB 2.047 31.657 29.762 -0.252 0.000 1.913 231 H HN -0.382 nan 8.280 nan 0.000 0.534 232 P HA -0.117 nan 4.420 nan 0.000 0.213 232 P C -0.116 177.323 177.300 0.231 0.000 1.176 232 P CA 1.562 64.654 63.100 -0.013 0.000 0.919 232 P CB -0.009 31.575 31.700 -0.194 0.000 0.791 233 H N -1.613 117.636 119.070 0.299 0.000 2.671 233 H HA 0.448 5.004 4.556 -0.000 0.000 0.372 233 H C 0.618 175.960 175.328 0.024 0.000 1.227 233 H CA -0.429 55.654 56.048 0.058 0.000 1.426 233 H CB 0.002 29.724 29.762 -0.067 0.000 1.480 233 H HN 0.218 nan 8.280 nan 0.000 0.611 234 G N 0.030 108.893 108.800 0.106 0.000 2.673 234 G HA2 0.371 4.331 3.960 -0.000 0.000 0.566 234 G HA3 0.371 4.331 3.960 -0.000 0.000 0.566 234 G C -0.063 174.853 174.900 0.027 0.000 1.170 234 G CA -0.260 44.861 45.100 0.036 0.000 1.242 234 G HN 1.120 nan 8.290 nan 0.000 0.568 235 G N 0.247 109.054 108.800 0.013 0.000 2.295 235 G HA2 0.571 4.531 3.960 -0.000 0.000 0.155 235 G HA3 0.571 4.531 3.960 -0.000 0.000 0.155 235 G C 1.211 176.114 174.900 0.003 0.000 1.307 235 G CA 1.309 46.414 45.100 0.008 0.000 1.140 235 G HN 2.414 nan 8.290 nan 0.000 0.470 236 G N 0.957 109.759 108.800 0.004 0.000 2.040 236 G HA2 0.044 4.004 3.960 -0.000 0.000 0.246 236 G HA3 0.044 4.004 3.960 -0.000 0.000 0.246 236 G C 0.346 175.244 174.900 -0.004 0.000 0.758 236 G CA 1.624 46.724 45.100 0.000 0.000 1.069 236 G HN 0.656 nan 8.290 nan 0.000 0.367 237 E N -0.290 119.907 120.200 -0.004 0.000 2.345 237 E HA 0.546 4.896 4.350 -0.000 0.000 0.259 237 E C 0.913 177.508 176.600 -0.009 0.000 1.117 237 E CA 0.553 56.949 56.400 -0.007 0.000 0.913 237 E CB 1.371 31.067 29.700 -0.007 0.000 1.057 237 E HN 1.191 nan 8.360 nan 0.000 0.432 238 G N 2.238 111.032 108.800 -0.011 0.000 2.511 238 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.205 238 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.205 238 G C -0.263 174.628 174.900 -0.015 0.000 1.098 238 G CA -0.370 44.724 45.100 -0.011 0.000 0.812 238 G HN 0.373 nan 8.290 nan 0.000 0.497 239 R N -2.112 118.378 120.500 -0.017 0.000 3.683 239 R HA 0.111 4.451 4.340 -0.000 0.000 0.557 239 R C 0.036 176.322 176.300 -0.024 0.000 0.304 239 R CA 1.563 57.650 56.100 -0.022 0.000 1.724 239 R CB -1.284 29.002 30.300 -0.023 0.000 1.069 239 R HN 2.374 nan 8.270 nan 0.000 0.564 240 A N 1.131 123.932 122.820 -0.031 0.000 2.590 240 A HA 0.528 4.848 4.320 -0.000 0.000 0.294 240 A C -2.563 174.989 177.584 -0.053 0.000 1.046 240 A CA -0.807 51.210 52.037 -0.035 0.000 0.684 240 A CB 1.580 20.564 19.000 -0.026 0.000 1.279 240 A HN 0.508 nan 8.150 nan 0.000 0.415 241 P HA 0.455 nan 4.420 nan 0.000 0.219 241 P C 0.477 177.709 177.300 -0.114 0.000 1.847 241 P CA -0.246 62.806 63.100 -0.080 0.000 1.059 241 P CB 0.498 32.163 31.700 -0.059 0.000 1.900 242 R N 1.781 122.177 120.500 -0.173 0.000 3.692 242 R HA -0.266 4.074 4.340 -0.000 0.000 0.302 242 R C 1.374 177.615 176.300 -0.100 0.000 0.595 242 R CA 2.850 58.793 56.100 -0.263 0.000 1.154 242 R CB -2.238 27.845 30.300 -0.363 0.000 0.832 242 R HN 0.597 nan 8.270 nan 0.000 0.575 243 G N -0.318 108.435 108.800 -0.078 0.000 2.559 243 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.202 243 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.202 243 G C -0.476 174.415 174.900 -0.015 0.000 0.992 243 G CA 0.486 45.569 45.100 -0.027 0.000 0.764 243 G HN 0.551 nan 8.290 nan 0.000 0.525 244 R N -0.535 119.946 120.500 -0.032 0.000 0.961 244 R HA -0.044 4.296 4.340 -0.000 0.000 0.431 244 R C -3.328 172.988 176.300 0.028 0.000 1.361 244 R CA 0.655 56.750 56.100 -0.009 0.000 1.076 244 R CB -1.159 29.140 30.300 -0.001 0.000 3.235 244 R HN 0.263 nan 8.270 nan 0.000 0.516 245 P HA 0.423 nan 4.420 nan 0.000 0.312 245 P C -2.640 174.709 177.300 0.082 0.000 1.499 245 P CA -1.723 61.402 63.100 0.041 0.000 1.128 245 P CB 1.734 33.464 31.700 0.050 0.000 1.264 246 P HA 0.045 nan 4.420 nan 0.000 0.251 246 P C -0.735 176.691 177.300 0.210 0.000 1.105 246 P CA 1.353 64.546 63.100 0.155 0.000 0.775 246 P CB -0.242 31.514 31.700 0.093 0.000 0.689 247 A N 2.991 126.005 122.820 0.323 0.000 2.485 247 A HA 0.774 5.093 4.320 -0.000 0.000 0.292 247 A C 0.036 177.449 177.584 -0.284 0.000 1.147 247 A CA -0.256 51.777 52.037 -0.006 0.000 0.750 247 A CB 1.380 20.357 19.000 -0.038 0.000 1.331 247 A HN 0.437 nan 8.150 nan 0.000 0.419 248 S N -0.302 115.022 115.700 -0.626 0.000 2.730 248 S HA 0.600 5.070 4.470 -0.000 0.000 0.284 248 S C -2.169 171.767 174.600 -1.107 0.000 1.153 248 S CA -1.125 56.549 58.200 -0.877 0.000 0.995 248 S CB 1.071 63.370 63.200 -1.502 0.000 1.058 248 S HN 0.301 nan 8.310 nan 0.000 0.552 249 P HA -0.087 nan 4.420 nan 0.000 0.217 249 P C 0.846 177.460 177.300 -1.144 0.000 1.148 249 P CA 1.385 63.612 63.100 -1.456 0.000 0.828 249 P CB -0.044 30.682 31.700 -1.623 0.000 0.783 250 W N -1.842 119.181 121.300 -0.462 0.000 2.770 250 W HA 0.322 4.982 4.660 -0.000 0.000 0.256 250 W C 1.365 177.712 176.519 -0.286 0.000 1.291 250 W CA 1.110 58.291 57.345 -0.273 0.000 1.396 250 W CB -1.020 28.409 29.460 -0.051 0.000 1.114 250 W HN 0.151 nan 8.180 nan 0.000 0.637 251 G N -0.392 108.195 108.800 -0.356 0.000 2.179 251 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 251 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 251 G C -0.064 174.811 174.900 -0.042 0.000 0.990 251 G CA -0.255 44.727 45.100 -0.197 0.000 0.646 251 G HN 0.176 nan 8.290 nan 0.000 0.517 252 W N 1.844 123.204 121.300 0.100 0.000 2.351 252 W HA 0.681 5.341 4.660 -0.000 0.000 0.311 252 W C 0.384 176.955 176.519 0.086 0.000 1.168 252 W CA -1.308 56.090 57.345 0.088 0.000 1.200 252 W CB 0.142 29.660 29.460 0.096 0.000 1.221 252 W HN 0.186 nan 8.180 nan 0.000 0.519 253 Q N 1.763 121.745 119.800 0.304 0.000 2.342 253 Q HA -0.090 4.250 4.340 -0.000 0.000 0.330 253 Q C 0.720 176.931 176.000 0.351 0.000 1.117 253 Q CA 0.920 56.859 55.803 0.226 0.000 1.010 253 Q CB 0.543 29.387 28.738 0.177 0.000 1.204 253 Q HN 0.589 nan 8.270 nan 0.000 0.400 254 T N 0.580 115.283 114.554 0.249 0.000 3.252 254 T HA 0.189 4.539 4.350 -0.000 0.000 0.286 254 T C -0.814 174.017 174.700 0.218 0.000 1.013 254 T CA -0.523 61.766 62.100 0.315 0.000 0.914 254 T CB 0.114 69.093 68.868 0.186 0.000 1.131 254 T HN 0.465 nan 8.240 nan 0.000 0.529 255 K N 0.118 120.618 120.400 0.167 0.000 2.842 255 K HA 0.707 5.027 4.320 -0.000 0.000 0.176 255 K C 0.733 177.391 176.600 0.097 0.000 1.080 255 K CA -0.604 55.753 56.287 0.117 0.000 0.954 255 K CB 0.319 32.871 32.500 0.087 0.000 1.203 255 K HN 0.103 nan 8.250 nan 0.000 0.611 256 G N 0.798 109.658 108.800 0.100 0.000 2.138 256 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.193 256 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.193 256 G C -0.668 174.274 174.900 0.070 0.000 0.998 256 G CA -0.212 44.932 45.100 0.073 0.000 0.668 256 G HN 0.511 nan 8.290 nan 0.000 0.516 257 L N 1.391 122.670 121.223 0.092 0.000 2.268 257 L HA 0.509 4.848 4.340 -0.000 0.000 0.289 257 L C 0.731 177.626 176.870 0.042 0.000 1.064 257 L CA -0.770 54.116 54.840 0.077 0.000 0.824 257 L CB 0.218 42.349 42.059 0.121 0.000 1.202 257 L HN 0.098 nan 8.230 nan 0.000 0.433 258 K N 2.746 123.159 120.400 0.021 0.000 2.489 258 K HA -0.018 4.302 4.320 -0.000 0.000 0.278 258 K C 0.657 177.238 176.600 -0.032 0.000 1.000 258 K CA 0.212 56.498 56.287 -0.003 0.000 1.012 258 K CB 1.089 33.588 32.500 -0.001 0.000 0.903 258 K HN 0.604 nan 8.250 nan 0.000 0.485 259 T N 1.986 116.505 114.554 -0.058 0.000 3.038 259 T HA -0.009 4.341 4.350 -0.000 0.000 0.244 259 T C 0.309 174.955 174.700 -0.090 0.000 1.016 259 T CA -0.049 61.989 62.100 -0.104 0.000 1.098 259 T CB 0.181 68.947 68.868 -0.169 0.000 0.954 259 T HN 0.633 nan 8.240 nan 0.000 0.469 260 R N 3.046 123.505 120.500 -0.067 0.000 2.619 260 R HA -0.021 4.319 4.340 -0.000 0.000 0.268 260 R C -0.171 176.096 176.300 -0.054 0.000 0.990 260 R CA 0.274 56.338 56.100 -0.059 0.000 1.092 260 R CB 0.252 30.527 30.300 -0.042 0.000 0.935 260 R HN 0.225 nan 8.270 nan 0.000 0.415 261 K N 4.233 124.600 120.400 -0.056 0.000 2.312 261 K HA 0.093 4.412 4.320 -0.000 0.000 0.287 261 K C 0.566 177.144 176.600 -0.037 0.000 1.062 261 K CA -0.710 55.548 56.287 -0.048 0.000 0.934 261 K CB 1.503 33.972 32.500 -0.052 0.000 1.027 261 K HN 0.700 nan 8.250 nan 0.000 0.478 262 R N 2.875 123.358 120.500 -0.028 0.000 2.171 262 R HA -0.247 4.093 4.340 -0.000 0.000 0.232 262 R C 1.817 178.104 176.300 -0.022 0.000 1.116 262 R CA 2.330 58.418 56.100 -0.020 0.000 0.901 262 R CB -0.152 30.140 30.300 -0.014 0.000 0.850 262 R HN 0.774 nan 8.270 nan 0.000 0.431 263 R N 0.968 121.455 120.500 -0.022 0.000 2.165 263 R HA -0.194 4.146 4.340 -0.000 0.000 0.254 263 R C 0.763 177.045 176.300 -0.031 0.000 1.153 263 R CA 1.478 57.564 56.100 -0.022 0.000 0.971 263 R CB -0.646 29.640 30.300 -0.022 0.000 0.878 263 R HN 0.259 nan 8.270 nan 0.000 0.449 264 K N 1.126 121.502 120.400 -0.040 0.000 2.538 264 K HA -0.155 4.164 4.320 -0.000 0.000 0.264 264 K C -1.487 175.073 176.600 -0.067 0.000 1.010 264 K CA -0.167 56.088 56.287 -0.055 0.000 1.107 264 K CB 0.567 33.032 32.500 -0.059 0.000 0.780 264 K HN -0.000 nan 8.250 nan 0.000 0.466 265 P HA -0.109 nan 4.420 nan 0.000 0.218 265 P C -0.099 177.079 177.300 -0.202 0.000 1.148 265 P CA 0.899 63.925 63.100 -0.124 0.000 0.822 265 P CB 0.191 31.811 31.700 -0.135 0.000 0.784 266 S N -0.391 115.183 115.700 -0.210 0.000 2.576 266 S HA 0.333 4.803 4.470 -0.000 0.000 0.272 266 S C 0.377 174.919 174.600 -0.096 0.000 1.352 266 S CA 0.335 58.387 58.200 -0.247 0.000 1.021 266 S CB -0.006 63.099 63.200 -0.159 0.000 0.887 266 S HN 0.299 nan 8.310 nan 0.000 0.542 267 S N 0.210 115.914 115.700 0.007 0.000 3.958 267 S HA -0.006 4.464 4.470 -0.000 0.000 0.632 267 S C 0.382 175.128 174.600 0.245 0.000 0.679 267 S CA -0.360 57.891 58.200 0.085 0.000 1.019 267 S CB -0.368 62.855 63.200 0.039 0.000 0.750 267 S HN 0.876 nan 8.310 nan 0.000 0.653 268 R N -1.134 119.484 120.500 0.197 0.000 3.997 268 R HA -0.243 4.097 4.340 -0.000 0.000 0.431 268 R C -0.022 176.416 176.300 0.230 0.000 1.066 268 R CA 2.198 58.436 56.100 0.230 0.000 1.382 268 R CB -1.455 29.054 30.300 0.348 0.000 1.978 268 R HN 0.497 nan 8.270 nan 0.000 0.550 269 F N -0.445 119.456 119.950 -0.081 0.000 2.798 269 F HA 0.323 4.850 4.527 -0.000 0.000 0.328 269 F C 0.393 176.129 175.800 -0.108 0.000 1.098 269 F CA -0.569 57.347 58.000 -0.141 0.000 1.172 269 F CB 0.729 39.636 39.000 -0.155 0.000 1.072 269 F HN -0.061 nan 8.300 nan 0.000 0.555 270 I N -1.465 119.164 120.570 0.098 0.000 2.828 270 I HA 0.706 4.875 4.170 -0.000 0.000 0.302 270 I C -1.026 175.101 176.117 0.017 0.000 1.101 270 I CA -1.693 59.632 61.300 0.042 0.000 1.031 270 I CB 1.948 39.972 38.000 0.040 0.000 1.231 270 I HN -0.087 nan 8.210 nan 0.000 0.427 271 I N 4.311 124.885 120.570 0.005 0.000 2.595 271 I HA 0.789 4.959 4.170 -0.000 0.000 0.276 271 I C 0.282 176.400 176.117 0.002 0.000 1.109 271 I CA -0.060 61.241 61.300 0.001 0.000 1.084 271 I CB 0.896 38.891 38.000 -0.009 0.000 1.206 271 I HN 1.188 nan 8.210 nan 0.000 0.486 272 A N 3.001 125.824 122.820 0.005 0.000 6.131 272 A HA 0.351 4.671 4.320 -0.000 0.000 0.421 272 A C 0.299 177.887 177.584 0.005 0.000 1.585 272 A CA 0.934 52.974 52.037 0.005 0.000 0.641 272 A CB -0.713 18.290 19.000 0.004 0.000 2.282 272 A HN 1.988 nan 8.150 nan 0.000 0.449 273 R N 0.000 120.504 120.500 0.006 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535