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 4ts1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLLAELQWR GLVNQTTDED GLRKLLNEER VTLYCGFDPT ADSLHIGHLA DATA SEQUENCE TILTMRRFQQ AGHRPIALVG GATGLIGDPS GKKSERTLNA KETVEAWSAR DATA SEQUENCE IKEQLGRFLD FEADGNPAKI KNNYDWIGPL DVITFLRDVG KHFSVNYMMA DATA SEQUENCE KESVQSRIET GISFTEFSYM MLQAYDFLRL YETEGCRLQI GGSDQWGNIT DATA SEQUENCE AGLELIRKTK GXXRAFGLTI PLVTKADGTK FGKTESGTIW LDKEKTSPYE DATA SEQUENCE FYQFWINTDD RDVIRYLKYF TFLSKEEIEA LEQELREAPE KRAAQKTLAE DATA SEQUENCE EVTKLVHGEE ALR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 0.254 120.629 120.400 -0.041 0.000 2.240 2 D HA 0.182 4.825 4.640 0.006 0.000 0.206 2 D C 1.722 177.990 176.300 -0.054 0.000 0.963 2 D CA 1.700 55.674 54.000 -0.043 0.000 0.863 2 D CB 0.535 41.310 40.800 -0.041 0.000 0.973 2 D HN 0.453 nan 8.370 nan 0.000 0.501 3 L N -0.033 121.141 121.223 -0.082 0.000 2.095 3 L HA 0.082 4.426 4.340 0.006 0.000 0.204 3 L C 1.873 178.655 176.870 -0.146 0.000 1.080 3 L CA 1.178 55.932 54.840 -0.144 0.000 0.759 3 L CB -0.640 41.276 42.059 -0.239 0.000 0.914 3 L HN 0.094 nan 8.230 nan 0.000 0.439 4 L N 0.048 121.196 121.223 -0.125 0.000 2.017 4 L HA -0.073 4.270 4.340 0.006 0.000 0.208 4 L C 2.553 179.408 176.870 -0.025 0.000 1.073 4 L CA 2.079 56.874 54.840 -0.076 0.000 0.745 4 L CB -1.097 40.922 42.059 -0.067 0.000 0.894 4 L HN 0.316 nan 8.230 nan 0.000 0.432 5 A N -0.897 121.914 122.820 -0.015 0.000 1.883 5 A HA -0.298 4.026 4.320 0.006 0.000 0.217 5 A C 2.319 179.945 177.584 0.069 0.000 1.186 5 A CA 1.921 53.970 52.037 0.019 0.000 0.624 5 A CB -0.833 18.166 19.000 -0.002 0.000 0.822 5 A HN 0.593 nan 8.150 nan 0.000 0.444 6 E N -0.189 120.045 120.200 0.058 0.000 2.058 6 E HA -0.201 4.153 4.350 0.006 0.000 0.194 6 E C 1.987 178.698 176.600 0.185 0.000 0.997 6 E CA 1.281 57.771 56.400 0.149 0.000 0.801 6 E CB -0.233 29.510 29.700 0.072 0.000 0.746 6 E HN 0.602 nan 8.360 nan 0.000 0.450 7 L N 0.322 121.581 121.223 0.059 0.000 2.012 7 L HA -0.259 4.085 4.340 0.006 0.000 0.210 7 L C 2.837 179.722 176.870 0.025 0.000 1.073 7 L CA 1.736 56.589 54.840 0.022 0.000 0.748 7 L CB -0.587 41.469 42.059 -0.005 0.000 0.891 7 L HN 0.327 nan 8.230 nan 0.000 0.431 8 Q N -0.941 118.886 119.800 0.045 0.000 2.061 8 Q HA -0.285 4.058 4.340 0.006 0.000 0.204 8 Q C 2.018 178.051 176.000 0.056 0.000 0.984 8 Q CA 2.427 58.254 55.803 0.040 0.000 0.846 8 Q CB -0.307 28.458 28.738 0.045 0.000 0.902 8 Q HN 0.566 nan 8.270 nan 0.000 0.421 9 W N 0.690 121.959 121.300 -0.052 0.000 2.402 9 W HA -0.107 4.557 4.660 0.006 0.000 0.286 9 W C 1.426 177.898 176.519 -0.077 0.000 1.221 9 W CA 1.088 58.397 57.345 -0.061 0.000 1.257 9 W CB 0.075 29.499 29.460 -0.060 0.000 1.120 9 W HN -0.069 nan 8.180 nan 0.000 0.551 10 R N 0.046 120.380 120.500 -0.277 0.000 2.276 10 R HA 0.134 4.478 4.340 0.006 0.000 0.203 10 R C 1.560 177.645 176.300 -0.358 0.000 1.017 10 R CA 0.810 56.582 56.100 -0.548 0.000 1.010 10 R CB -0.500 29.624 30.300 -0.293 0.000 0.900 10 R HN 0.281 nan 8.270 nan 0.000 0.469 11 G N 0.931 109.616 108.800 -0.192 0.000 2.160 11 G HA2 -0.240 3.724 3.960 0.006 0.000 0.244 11 G HA3 -0.240 3.724 3.960 0.006 0.000 0.244 11 G C 0.377 175.317 174.900 0.067 0.000 1.022 11 G CA -0.146 44.916 45.100 -0.064 0.000 0.741 11 G HN 0.291 nan 8.290 nan 0.000 0.508 12 L N -0.382 120.844 121.223 0.006 0.000 2.628 12 L HA 0.305 4.649 4.340 0.006 0.000 0.229 12 L C 0.419 177.275 176.870 -0.024 0.000 1.137 12 L CA -0.001 54.823 54.840 -0.027 0.000 0.909 12 L CB 0.659 42.701 42.059 -0.029 0.000 1.137 12 L HN 0.131 nan 8.230 nan 0.000 0.470 13 V N 0.228 120.133 119.914 -0.015 0.000 2.407 13 V HA 0.212 4.336 4.120 0.006 0.000 0.291 13 V C 0.510 176.583 176.094 -0.034 0.000 1.018 13 V CA -0.446 61.850 62.300 -0.007 0.000 0.842 13 V CB 1.634 33.462 31.823 0.009 0.000 0.996 13 V HN 0.177 nan 8.190 nan 0.000 0.426 14 N N 3.507 122.178 118.700 -0.049 0.000 2.420 14 N HA 0.147 4.891 4.740 0.006 0.000 0.185 14 N C 0.284 175.716 175.510 -0.130 0.000 1.033 14 N CA 0.734 53.731 53.050 -0.088 0.000 0.879 14 N CB 0.784 39.213 38.487 -0.097 0.000 1.071 14 N HN 0.750 nan 8.380 nan 0.000 0.437 15 Q N -0.608 119.116 119.800 -0.128 0.000 2.482 15 Q HA 0.302 4.646 4.340 0.006 0.000 0.286 15 Q C -1.462 174.535 176.000 -0.004 0.000 1.007 15 Q CA -0.669 55.004 55.803 -0.217 0.000 0.801 15 Q CB 2.441 30.773 28.738 -0.676 0.000 1.455 15 Q HN 0.256 nan 8.270 nan 0.000 0.398 16 T N -2.962 111.642 114.554 0.084 0.000 2.916 16 T HA 0.346 4.699 4.350 0.006 0.000 0.305 16 T C 0.797 175.731 174.700 0.390 0.000 1.119 16 T CA -0.173 62.087 62.100 0.265 0.000 1.008 16 T CB 1.463 70.430 68.868 0.165 0.000 1.129 16 T HN 0.699 nan 8.240 nan 0.000 0.480 17 T N -1.551 113.284 114.554 0.469 0.000 2.857 17 T HA 0.095 4.449 4.350 0.006 0.000 0.266 17 T C 0.361 175.257 174.700 0.326 0.000 1.048 17 T CA 1.420 63.773 62.100 0.421 0.000 1.139 17 T CB -0.314 68.709 68.868 0.260 0.000 0.874 17 T HN 0.796 nan 8.240 nan 0.000 0.455 18 D N 0.075 120.694 120.400 0.365 0.000 2.318 18 D HA 0.182 4.825 4.640 0.006 0.000 0.233 18 D C 0.435 176.864 176.300 0.216 0.000 1.348 18 D CA -0.487 53.693 54.000 0.300 0.000 0.983 18 D CB 1.310 42.348 40.800 0.397 0.000 1.416 18 D HN 0.243 nan 8.370 nan 0.000 0.558 19 E N 2.180 122.455 120.200 0.125 0.000 2.051 19 E HA -0.196 4.157 4.350 0.006 0.000 0.192 19 E C 0.511 177.117 176.600 0.011 0.000 0.991 19 E CA 1.296 57.728 56.400 0.053 0.000 0.799 19 E CB 0.333 30.059 29.700 0.043 0.000 0.748 19 E HN 0.420 nan 8.360 nan 0.000 0.449 20 D N -0.365 120.057 120.400 0.037 0.000 2.117 20 D HA -0.123 4.521 4.640 0.006 0.000 0.197 20 D C 1.803 178.112 176.300 0.015 0.000 0.987 20 D CA 1.381 55.396 54.000 0.025 0.000 0.829 20 D CB -0.728 40.097 40.800 0.043 0.000 0.961 20 D HN 0.368 nan 8.370 nan 0.000 0.460 21 G N 0.715 109.554 108.800 0.065 0.000 2.404 21 G HA2 -0.204 3.760 3.960 0.006 0.000 0.215 21 G HA3 -0.204 3.760 3.960 0.006 0.000 0.215 21 G C 1.584 176.297 174.900 -0.312 0.000 1.174 21 G CA 0.659 45.822 45.100 0.106 0.000 0.780 21 G HN 0.244 nan 8.290 nan 0.000 0.537 22 L N 0.855 121.691 121.223 -0.646 0.000 2.017 22 L HA 0.064 4.408 4.340 0.006 0.000 0.208 22 L C 2.783 179.429 176.870 -0.373 0.000 1.073 22 L CA 2.428 56.730 54.840 -0.895 0.000 0.745 22 L CB -0.729 40.961 42.059 -0.615 0.000 0.894 22 L HN 0.291 nan 8.230 nan 0.000 0.432 23 R N -0.263 120.114 120.500 -0.204 0.000 2.103 23 R HA -0.232 4.112 4.340 0.006 0.000 0.242 23 R C 2.444 178.693 176.300 -0.086 0.000 1.142 23 R CA 1.975 58.007 56.100 -0.113 0.000 0.960 23 R CB -0.399 29.861 30.300 -0.066 0.000 0.858 23 R HN 0.375 nan 8.270 nan 0.000 0.439 24 K N 0.141 120.497 120.400 -0.073 0.000 2.211 24 K HA -0.139 4.184 4.320 0.006 0.000 0.203 24 K C 1.924 178.510 176.600 -0.023 0.000 1.050 24 K CA 1.098 57.368 56.287 -0.029 0.000 0.945 24 K CB -0.017 32.483 32.500 0.001 0.000 0.732 24 K HN 0.228 nan 8.250 nan 0.000 0.451 25 L N 0.985 122.163 121.223 -0.076 0.000 2.162 25 L HA -0.027 4.317 4.340 0.006 0.000 0.205 25 L C 1.847 178.716 176.870 -0.001 0.000 1.086 25 L CA 1.191 56.013 54.840 -0.030 0.000 0.778 25 L CB -0.165 41.852 42.059 -0.071 0.000 0.928 25 L HN 0.102 nan 8.230 nan 0.000 0.446 26 L N -0.302 120.887 121.223 -0.056 0.000 2.046 26 L HA -0.200 4.143 4.340 0.006 0.000 0.208 26 L C 2.009 178.945 176.870 0.109 0.000 1.077 26 L CA 1.903 56.733 54.840 -0.017 0.000 0.747 26 L CB -0.664 41.313 42.059 -0.137 0.000 0.896 26 L HN 0.412 nan 8.230 nan 0.000 0.432 27 N N -0.917 117.807 118.700 0.041 0.000 2.354 27 N HA -0.118 4.625 4.740 0.006 0.000 0.179 27 N C 1.632 177.170 175.510 0.046 0.000 1.021 27 N CA 0.566 53.641 53.050 0.041 0.000 0.887 27 N CB 0.170 38.663 38.487 0.010 0.000 0.974 27 N HN 0.365 nan 8.380 nan 0.000 0.437 28 E N 0.606 120.835 120.200 0.048 0.000 2.030 28 E HA 0.047 4.400 4.350 0.006 0.000 0.189 28 E C 0.266 176.902 176.600 0.060 0.000 0.974 28 E CA 0.726 57.153 56.400 0.046 0.000 0.807 28 E CB 0.303 30.028 29.700 0.042 0.000 0.771 28 E HN 0.346 nan 8.360 nan 0.000 0.451 29 E N 0.276 120.529 120.200 0.088 0.000 2.285 29 E HA 0.345 4.698 4.350 0.006 0.000 0.254 29 E C -0.403 176.289 176.600 0.153 0.000 1.011 29 E CA -0.789 55.670 56.400 0.099 0.000 0.873 29 E CB 1.371 31.131 29.700 0.099 0.000 1.229 29 E HN -0.125 nan 8.360 nan 0.000 0.422 30 R N 1.225 121.798 120.500 0.122 0.000 2.204 30 R HA 0.264 4.608 4.340 0.006 0.000 0.341 30 R C -1.219 175.241 176.300 0.266 0.000 1.035 30 R CA -0.283 55.898 56.100 0.136 0.000 0.887 30 R CB 0.411 30.727 30.300 0.027 0.000 1.114 30 R HN 0.188 nan 8.270 nan 0.000 0.473 31 V N 3.776 124.034 119.914 0.574 0.000 2.546 31 V HA 0.191 4.315 4.120 0.006 0.000 0.284 31 V C 0.293 176.540 176.094 0.255 0.000 1.050 31 V CA -0.225 62.260 62.300 0.309 0.000 0.981 31 V CB 1.807 33.720 31.823 0.150 0.000 0.990 31 V HN 0.741 nan 8.190 nan 0.000 0.474 32 T N 7.019 121.668 114.554 0.159 0.000 2.738 32 T HA 0.575 4.929 4.350 0.006 0.000 0.298 32 T C -0.259 174.506 174.700 0.108 0.000 0.962 32 T CA -0.156 62.016 62.100 0.121 0.000 0.972 32 T CB 0.140 69.059 68.868 0.084 0.000 0.928 32 T HN 0.571 nan 8.240 nan 0.000 0.474 33 L N 2.169 123.428 121.223 0.060 0.000 2.286 33 L HA 0.993 5.337 4.340 0.006 0.000 0.265 33 L C -0.928 175.975 176.870 0.056 0.000 1.012 33 L CA -1.528 53.298 54.840 -0.024 0.000 0.818 33 L CB 1.663 43.548 42.059 -0.289 0.000 1.337 33 L HN 0.620 nan 8.230 nan 0.000 0.438 34 Y N -0.134 120.067 120.300 -0.165 0.000 2.597 34 Y HA 0.765 5.319 4.550 0.007 0.000 0.340 34 Y C -1.531 174.257 175.900 -0.188 0.000 1.097 34 Y CA -1.391 56.628 58.100 -0.135 0.000 1.037 34 Y CB 1.651 40.051 38.460 -0.099 0.000 1.305 34 Y HN 1.014 nan 8.280 nan 0.000 0.463 35 C N 2.834 122.020 119.300 -0.189 0.000 2.811 35 C HA 0.903 5.367 4.460 0.006 0.000 0.352 35 C C -0.037 174.903 174.990 -0.082 0.000 1.098 35 C CA 0.228 59.050 59.018 -0.327 0.000 1.295 35 C CB 0.721 28.311 27.740 -0.249 0.000 1.758 35 C HN 1.359 nan 8.230 nan 0.000 0.488 36 G N 3.064 111.716 108.800 -0.247 0.000 2.432 36 G HA2 0.821 4.785 3.960 0.006 0.000 0.331 36 G HA3 0.821 4.785 3.960 0.006 0.000 0.331 36 G C -1.483 173.155 174.900 -0.437 0.000 1.170 36 G CA -0.358 44.723 45.100 -0.032 0.000 0.943 36 G HN 0.614 nan 8.290 nan 0.000 0.483 37 F N 0.443 120.454 119.950 0.102 0.000 2.539 37 F HA 0.318 4.848 4.527 0.006 0.000 0.328 37 F C -0.537 175.307 175.800 0.072 0.000 1.148 37 F CA -1.008 57.023 58.000 0.052 0.000 0.940 37 F CB 2.454 41.438 39.000 -0.028 0.000 1.194 37 F HN 0.176 nan 8.300 nan 0.000 0.438 38 D N 4.718 125.253 120.400 0.224 0.000 2.225 38 D HA 0.271 4.914 4.640 0.006 0.000 0.248 38 D C -2.373 174.037 176.300 0.182 0.000 1.096 38 D CA -1.666 52.457 54.000 0.206 0.000 0.863 38 D CB 1.388 42.311 40.800 0.205 0.000 1.156 38 D HN 0.124 nan 8.370 nan 0.000 0.450 39 P HA 0.135 nan 4.420 nan 0.000 0.279 39 P C 0.251 177.711 177.300 0.266 0.000 1.318 39 P CA -0.295 62.926 63.100 0.202 0.000 0.819 39 P CB 0.355 32.240 31.700 0.309 0.000 0.927 40 T N 0.111 114.703 114.554 0.062 0.000 3.040 40 T HA 0.633 4.986 4.350 0.006 0.000 0.266 40 T C 0.438 174.886 174.700 -0.421 0.000 1.005 40 T CA -0.059 62.067 62.100 0.045 0.000 0.906 40 T CB 0.238 69.173 68.868 0.112 0.000 1.082 40 T HN 0.471 nan 8.240 nan 0.000 0.531 41 A N 1.671 123.967 122.820 -0.872 0.000 2.467 41 A HA 0.562 4.886 4.320 0.006 0.000 0.301 41 A C -0.525 176.192 177.584 -1.446 0.000 1.126 41 A CA -0.025 51.262 52.037 -1.251 0.000 0.632 41 A CB 0.110 18.924 19.000 -0.310 0.000 1.331 41 A HN 0.137 nan 8.150 nan 0.000 0.482 42 D N -0.073 119.681 120.400 -1.078 0.000 2.339 42 D HA 0.237 4.881 4.640 0.006 0.000 0.217 42 D C 0.405 176.512 176.300 -0.321 0.000 1.050 42 D CA 0.961 54.548 54.000 -0.688 0.000 0.856 42 D CB 0.507 41.084 40.800 -0.371 0.000 0.922 42 D HN 0.439 nan 8.370 nan 0.000 0.518 43 S N -0.628 114.919 115.700 -0.255 0.000 2.564 43 S HA 0.538 5.012 4.470 0.006 0.000 0.274 43 S C -0.797 173.964 174.600 0.268 0.000 1.124 43 S CA -0.864 57.354 58.200 0.030 0.000 0.869 43 S CB 0.979 64.218 63.200 0.064 0.000 1.105 43 S HN 0.117 nan 8.310 nan 0.000 0.472 44 L N 3.623 124.940 121.223 0.155 0.000 2.439 44 L HA 0.536 4.880 4.340 0.006 0.000 0.261 44 L C 0.184 177.298 176.870 0.405 0.000 1.153 44 L CA -0.518 54.345 54.840 0.037 0.000 0.808 44 L CB 0.569 42.509 42.059 -0.198 0.000 1.126 44 L HN 0.890 nan 8.230 nan 0.000 0.460 45 H N -1.402 117.962 119.070 0.491 0.000 2.906 45 H HA 0.359 4.919 4.556 0.006 0.000 0.337 45 H C 0.682 176.041 175.328 0.051 0.000 1.257 45 H CA -0.948 55.128 56.048 0.045 0.000 1.192 45 H CB 0.563 30.011 29.762 -0.524 0.000 1.912 45 H HN 0.503 nan 8.280 nan 0.000 0.573 46 I N -2.054 118.587 120.570 0.117 0.000 2.530 46 I HA -0.016 4.158 4.170 0.006 0.000 0.257 46 I C 1.758 177.966 176.117 0.153 0.000 1.179 46 I CA 1.642 63.017 61.300 0.125 0.000 1.440 46 I CB -0.629 37.346 38.000 -0.042 0.000 1.087 46 I HN 0.718 nan 8.210 nan 0.000 0.440 47 G N 0.271 109.104 108.800 0.056 0.000 2.559 47 G HA2 -0.154 3.809 3.960 0.006 0.000 0.216 47 G HA3 -0.154 3.809 3.960 0.006 0.000 0.216 47 G C 1.047 175.776 174.900 -0.285 0.000 1.126 47 G CA 0.631 45.700 45.100 -0.052 0.000 0.778 47 G HN 0.623 nan 8.290 nan 0.000 0.543 48 H N -0.900 118.130 119.070 -0.067 0.000 2.575 48 H HA 0.335 4.894 4.556 0.006 0.000 0.267 48 H C 2.289 177.648 175.328 0.050 0.000 0.966 48 H CA -0.406 55.652 56.048 0.016 0.000 1.165 48 H CB 0.417 30.165 29.762 -0.023 0.000 1.433 48 H HN 0.161 nan 8.280 nan 0.000 0.544 49 L N 0.362 121.676 121.223 0.151 0.000 2.017 49 L HA -0.178 4.166 4.340 0.006 0.000 0.208 49 L C 2.629 179.599 176.870 0.167 0.000 1.073 49 L CA 1.121 56.032 54.840 0.118 0.000 0.745 49 L CB -0.493 41.686 42.059 0.199 0.000 0.894 49 L HN 0.414 nan 8.230 nan 0.000 0.432 50 A N -0.813 122.142 122.820 0.225 0.000 1.884 50 A HA -0.325 3.998 4.320 0.006 0.000 0.219 50 A C 2.389 179.982 177.584 0.015 0.000 1.197 50 A CA 2.791 54.849 52.037 0.036 0.000 0.637 50 A CB -1.133 17.781 19.000 -0.144 0.000 0.827 50 A HN 0.425 nan 8.150 nan 0.000 0.450 51 T N -0.622 113.965 114.554 0.054 0.000 2.777 51 T HA -0.066 4.287 4.350 0.006 0.000 0.266 51 T C 1.774 176.562 174.700 0.147 0.000 1.040 51 T CA 1.511 63.655 62.100 0.073 0.000 1.141 51 T CB -0.479 68.413 68.868 0.039 0.000 0.868 51 T HN 0.403 nan 8.240 nan 0.000 0.444 52 I N 0.731 121.401 120.570 0.167 0.000 2.202 52 I HA -0.101 4.072 4.170 0.006 0.000 0.242 52 I C 2.430 178.601 176.117 0.091 0.000 1.091 52 I CA 1.111 62.459 61.300 0.081 0.000 1.368 52 I CB -0.485 37.334 38.000 -0.300 0.000 1.058 52 I HN 0.249 nan 8.210 nan 0.000 0.410 53 L N 0.318 121.589 121.223 0.081 0.000 2.046 53 L HA -0.188 4.156 4.340 0.006 0.000 0.208 53 L C 2.672 179.672 176.870 0.217 0.000 1.077 53 L CA 1.582 56.551 54.840 0.215 0.000 0.747 53 L CB -1.075 41.093 42.059 0.181 0.000 0.896 53 L HN 0.290 nan 8.230 nan 0.000 0.432 54 T N -0.397 114.237 114.554 0.133 0.000 2.788 54 T HA -0.175 4.179 4.350 0.006 0.000 0.268 54 T C 1.973 176.845 174.700 0.286 0.000 1.044 54 T CA 1.218 63.420 62.100 0.171 0.000 1.139 54 T CB -0.135 68.799 68.868 0.111 0.000 0.867 54 T HN 0.225 nan 8.240 nan 0.000 0.454 55 M N 0.462 120.186 119.600 0.206 0.000 2.202 55 M HA -0.097 4.387 4.480 0.006 0.000 0.262 55 M C 2.525 178.989 176.300 0.274 0.000 1.063 55 M CA 1.406 56.816 55.300 0.185 0.000 1.097 55 M CB -0.334 32.353 32.600 0.145 0.000 1.382 55 M HN 0.112 nan 8.290 nan 0.000 0.413 56 R N 0.255 120.943 120.500 0.313 0.000 2.119 56 R HA -0.058 4.285 4.340 0.006 0.000 0.222 56 R C 2.103 178.654 176.300 0.419 0.000 1.088 56 R CA 0.914 57.215 56.100 0.335 0.000 0.984 56 R CB 0.095 30.617 30.300 0.369 0.000 0.884 56 R HN 0.313 nan 8.270 nan 0.000 0.447 57 R N -0.632 120.157 120.500 0.483 0.000 2.081 57 R HA -0.113 4.230 4.340 0.006 0.000 0.235 57 R C 2.081 178.543 176.300 0.270 0.000 1.131 57 R CA 1.699 58.029 56.100 0.383 0.000 0.960 57 R CB -0.380 30.027 30.300 0.179 0.000 0.856 57 R HN 0.201 nan 8.270 nan 0.000 0.436 58 F N 1.136 121.193 119.950 0.178 0.000 2.134 58 F HA -0.231 4.300 4.527 0.006 0.000 0.299 58 F C 2.891 178.822 175.800 0.218 0.000 1.097 58 F CA 1.514 59.633 58.000 0.198 0.000 1.264 58 F CB -0.183 38.899 39.000 0.135 0.000 1.001 58 F HN 0.103 nan 8.300 nan 0.000 0.479 59 Q N 0.163 120.163 119.800 0.333 0.000 2.124 59 Q HA -0.245 4.098 4.340 0.006 0.000 0.202 59 Q C 2.088 178.156 176.000 0.113 0.000 0.977 59 Q CA 1.535 57.447 55.803 0.182 0.000 0.850 59 Q CB -0.102 28.701 28.738 0.108 0.000 0.901 59 Q HN 0.482 nan 8.270 nan 0.000 0.429 60 Q N -0.678 119.203 119.800 0.136 0.000 2.167 60 Q HA -0.074 4.270 4.340 0.006 0.000 0.202 60 Q C 1.724 177.759 176.000 0.059 0.000 0.970 60 Q CA 1.158 57.013 55.803 0.087 0.000 0.855 60 Q CB -0.008 28.802 28.738 0.120 0.000 0.911 60 Q HN 0.445 nan 8.270 nan 0.000 0.438 61 A N -0.350 122.520 122.820 0.083 0.000 2.235 61 A HA 0.247 4.571 4.320 0.006 0.000 0.208 61 A C 1.398 178.908 177.584 -0.125 0.000 1.172 61 A CA 0.904 52.958 52.037 0.028 0.000 0.786 61 A CB -0.202 18.838 19.000 0.068 0.000 0.804 61 A HN 0.465 nan 8.150 nan 0.000 0.479 62 G N -1.718 107.001 108.800 -0.136 0.000 2.163 62 G HA2 -0.183 3.781 3.960 0.006 0.000 0.213 62 G HA3 -0.183 3.781 3.960 0.006 0.000 0.213 62 G C -0.013 174.665 174.900 -0.371 0.000 0.991 62 G CA 0.210 45.156 45.100 -0.257 0.000 0.653 62 G HN 0.735 nan 8.290 nan 0.000 0.518 63 H N -0.501 118.635 119.070 0.110 0.000 2.499 63 H HA 0.691 5.250 4.556 0.006 0.000 0.352 63 H C 0.682 176.076 175.328 0.110 0.000 1.237 63 H CA -0.061 56.075 56.048 0.145 0.000 1.343 63 H CB 0.730 30.661 29.762 0.282 0.000 1.578 63 H HN 0.311 nan 8.280 nan 0.000 0.577 64 R N 2.320 122.952 120.500 0.220 0.000 2.275 64 R HA 0.313 4.657 4.340 0.006 0.000 0.326 64 R C -3.034 173.328 176.300 0.104 0.000 0.973 64 R CA -1.908 54.262 56.100 0.116 0.000 0.854 64 R CB 0.825 31.174 30.300 0.082 0.000 1.156 64 R HN 0.424 nan 8.270 nan 0.000 0.487 65 P HA 0.280 nan 4.420 nan 0.000 0.292 65 P C -0.773 176.563 177.300 0.061 0.000 1.283 65 P CA -0.462 62.676 63.100 0.064 0.000 0.835 65 P CB 1.621 33.361 31.700 0.068 0.000 1.017 66 I N 2.006 122.641 120.570 0.109 0.000 2.420 66 I HA 0.416 4.590 4.170 0.006 0.000 0.282 66 I C 0.275 176.524 176.117 0.219 0.000 1.019 66 I CA -0.899 60.490 61.300 0.149 0.000 1.130 66 I CB 1.590 39.677 38.000 0.145 0.000 1.262 66 I HN 0.306 nan 8.210 nan 0.000 0.454 67 A N 7.490 130.452 122.820 0.237 0.000 2.328 67 A HA 0.691 5.014 4.320 0.006 0.000 0.284 67 A C -0.786 176.992 177.584 0.323 0.000 1.160 67 A CA -0.344 51.892 52.037 0.331 0.000 0.818 67 A CB 0.871 20.048 19.000 0.295 0.000 1.087 67 A HN 0.766 nan 8.150 nan 0.000 0.504 68 L N 3.932 125.385 121.223 0.383 0.000 2.325 68 L HA 0.594 4.938 4.340 0.006 0.000 0.281 68 L C -1.173 175.890 176.870 0.322 0.000 1.004 68 L CA -0.724 54.300 54.840 0.307 0.000 0.823 68 L CB 1.705 43.931 42.059 0.278 0.000 1.236 68 L HN 0.429 nan 8.230 nan 0.000 0.415 69 V N 4.343 124.389 119.914 0.220 0.000 2.364 69 V HA 0.325 4.448 4.120 0.006 0.000 0.272 69 V C 1.001 177.168 176.094 0.121 0.000 1.036 69 V CA -0.320 62.090 62.300 0.185 0.000 0.880 69 V CB 1.189 33.088 31.823 0.126 0.000 0.991 69 V HN 0.916 nan 8.190 nan 0.000 0.460 70 G N 3.513 112.403 108.800 0.149 0.000 3.101 70 G HA2 0.329 4.293 3.960 0.006 0.000 0.272 70 G HA3 0.329 4.293 3.960 0.006 0.000 0.272 70 G C 1.095 176.058 174.900 0.104 0.000 0.801 70 G CA 0.288 45.455 45.100 0.112 0.000 1.978 70 G HN 0.953 nan 8.290 nan 0.000 0.591 71 G N 1.343 110.182 108.800 0.065 0.000 2.442 71 G HA2 -0.025 3.939 3.960 0.006 0.000 0.219 71 G HA3 -0.025 3.939 3.960 0.006 0.000 0.219 71 G C 1.702 176.696 174.900 0.156 0.000 1.141 71 G CA 1.476 46.621 45.100 0.075 0.000 0.763 71 G HN 0.701 nan 8.290 nan 0.000 0.554 72 A N 0.585 123.488 122.820 0.139 0.000 1.871 72 A HA 0.119 4.442 4.320 0.006 0.000 0.211 72 A C 2.613 180.231 177.584 0.055 0.000 1.207 72 A CA 2.158 54.256 52.037 0.102 0.000 0.620 72 A CB -0.944 17.997 19.000 -0.099 0.000 0.860 72 A HN 0.422 nan 8.150 nan 0.000 0.450 73 T N -1.877 112.696 114.554 0.032 0.000 2.849 73 T HA -0.043 4.310 4.350 0.006 0.000 0.270 73 T C 1.763 176.630 174.700 0.279 0.000 1.066 73 T CA 1.448 63.602 62.100 0.090 0.000 1.130 73 T CB -0.819 68.056 68.868 0.011 0.000 0.864 73 T HN 0.445 nan 8.240 nan 0.000 0.481 74 G N 1.110 110.039 108.800 0.215 0.000 2.509 74 G HA2 0.052 4.015 3.960 0.006 0.000 0.218 74 G HA3 0.052 4.015 3.960 0.006 0.000 0.218 74 G C 1.363 176.370 174.900 0.179 0.000 1.124 74 G CA 0.285 45.514 45.100 0.215 0.000 0.776 74 G HN 0.551 nan 8.290 nan 0.000 0.547 75 L N -0.069 121.241 121.223 0.145 0.000 2.529 75 L HA 0.196 4.539 4.340 0.006 0.000 0.223 75 L C 1.994 178.930 176.870 0.110 0.000 1.113 75 L CA -0.117 54.786 54.840 0.105 0.000 0.861 75 L CB -0.019 42.091 42.059 0.084 0.000 1.012 75 L HN 0.111 nan 8.230 nan 0.000 0.461 76 I N -0.559 120.104 120.570 0.156 0.000 3.132 76 I HA 0.316 4.490 4.170 0.006 0.000 0.255 76 I C 0.983 177.222 176.117 0.204 0.000 1.118 76 I CA 0.823 62.233 61.300 0.184 0.000 1.463 76 I CB -1.041 37.083 38.000 0.206 0.000 1.356 76 I HN 0.126 nan 8.210 nan 0.000 0.463 77 G N 2.635 111.582 108.800 0.245 0.000 3.225 77 G HA2 -0.117 3.847 3.960 0.006 0.000 0.686 77 G HA3 -0.117 3.847 3.960 0.006 0.000 0.686 77 G C -0.965 173.755 174.900 -0.299 0.000 1.105 77 G CA -0.603 44.513 45.100 0.026 0.000 0.831 77 G HN 0.280 nan 8.290 nan 0.000 0.578 78 D N 3.267 123.276 120.400 -0.651 0.000 2.280 78 D HA 0.564 5.207 4.640 0.006 0.000 0.243 78 D C -0.519 175.562 176.300 -0.366 0.000 1.129 78 D CA -2.334 51.070 54.000 -0.993 0.000 0.848 78 D CB 1.636 41.733 40.800 -1.171 0.000 1.107 78 D HN 0.104 nan 8.370 nan 0.000 0.471 79 P HA 0.010 nan 4.420 nan 0.000 0.236 79 P C -0.056 177.206 177.300 -0.064 0.000 1.177 79 P CA -0.034 63.016 63.100 -0.084 0.000 0.773 79 P CB 0.177 31.867 31.700 -0.017 0.000 0.878 80 S N 0.656 116.295 115.700 -0.101 0.000 2.571 80 S HA 0.292 4.765 4.470 0.006 0.000 0.297 80 S C 1.634 176.214 174.600 -0.034 0.000 1.234 80 S CA 0.948 59.117 58.200 -0.051 0.000 1.120 80 S CB -1.070 62.098 63.200 -0.053 0.000 0.923 80 S HN 0.479 nan 8.310 nan 0.000 0.504 81 G N 3.397 112.192 108.800 -0.009 0.000 2.162 81 G HA2 -0.262 3.702 3.960 0.006 0.000 0.260 81 G HA3 -0.262 3.702 3.960 0.006 0.000 0.260 81 G C -0.107 174.790 174.900 -0.004 0.000 0.976 81 G CA 0.233 45.332 45.100 -0.003 0.000 0.655 81 G HN 0.591 nan 8.290 nan 0.000 0.533 82 K N -0.313 120.082 120.400 -0.009 0.000 2.138 82 K HA 0.688 5.011 4.320 0.006 0.000 0.263 82 K C 1.121 177.723 176.600 0.004 0.000 0.965 82 K CA 0.081 56.366 56.287 -0.003 0.000 0.868 82 K CB 1.337 33.832 32.500 -0.009 0.000 1.083 82 K HN 0.177 nan 8.250 nan 0.000 0.443 83 K N 0.751 121.156 120.400 0.008 0.000 2.379 83 K HA 0.205 4.528 4.320 0.006 0.000 0.194 83 K C 0.667 177.276 176.600 0.014 0.000 1.031 83 K CA 1.311 57.604 56.287 0.011 0.000 1.037 83 K CB 0.105 32.610 32.500 0.009 0.000 0.824 83 K HN 0.773 nan 8.250 nan 0.000 0.516 84 S N 0.177 115.887 115.700 0.015 0.000 2.579 84 S HA 0.570 5.044 4.470 0.006 0.000 0.272 84 S C -0.650 173.964 174.600 0.023 0.000 1.141 84 S CA -0.551 57.660 58.200 0.020 0.000 0.843 84 S CB 1.148 64.359 63.200 0.019 0.000 1.122 84 S HN 0.274 nan 8.310 nan 0.000 0.468 85 E N 0.664 120.880 120.200 0.028 0.000 2.413 85 E HA 0.439 4.793 4.350 0.006 0.000 0.263 85 E C -0.150 176.471 176.600 0.036 0.000 1.015 85 E CA 0.220 56.640 56.400 0.034 0.000 0.916 85 E CB 0.470 30.193 29.700 0.039 0.000 0.947 85 E HN 0.494 nan 8.360 nan 0.000 0.440 86 R N 2.395 122.919 120.500 0.040 0.000 2.604 86 R HA 0.443 4.787 4.340 0.006 0.000 0.287 86 R C -0.205 176.128 176.300 0.055 0.000 0.970 86 R CA -0.574 55.554 56.100 0.048 0.000 0.946 86 R CB 1.278 31.607 30.300 0.048 0.000 1.127 86 R HN 0.719 nan 8.270 nan 0.000 0.473 87 T N 2.430 117.019 114.554 0.058 0.000 2.932 87 T HA 0.219 4.573 4.350 0.006 0.000 0.312 87 T C 0.599 175.339 174.700 0.067 0.000 1.071 87 T CA -0.061 62.074 62.100 0.058 0.000 1.128 87 T CB 0.177 69.080 68.868 0.058 0.000 0.984 87 T HN 0.251 nan 8.240 nan 0.000 0.549 88 L N 3.621 124.878 121.223 0.057 0.000 2.326 88 L HA 0.313 4.656 4.340 0.006 0.000 0.278 88 L C 0.950 177.846 176.870 0.044 0.000 1.092 88 L CA -0.800 54.074 54.840 0.057 0.000 0.810 88 L CB 0.543 42.631 42.059 0.049 0.000 1.153 88 L HN 0.578 nan 8.230 nan 0.000 0.439 89 N N 1.273 120.001 118.700 0.048 0.000 2.445 89 N HA 0.428 5.172 4.740 0.006 0.000 0.264 89 N C -0.254 175.219 175.510 -0.062 0.000 1.227 89 N CA -0.367 52.677 53.050 -0.009 0.000 0.963 89 N CB 1.472 39.963 38.487 0.006 0.000 1.188 89 N HN 0.637 nan 8.380 nan 0.000 0.491 90 A N 0.183 122.922 122.820 -0.135 0.000 2.316 90 A HA 0.125 4.449 4.320 0.006 0.000 0.284 90 A C 1.346 178.834 177.584 -0.160 0.000 1.115 90 A CA -0.531 51.430 52.037 -0.127 0.000 0.812 90 A CB 0.658 19.575 19.000 -0.139 0.000 1.064 90 A HN 0.562 nan 8.150 nan 0.000 0.489 91 K N 1.020 121.353 120.400 -0.112 0.000 2.152 91 K HA -0.136 4.188 4.320 0.006 0.000 0.206 91 K C 2.189 178.686 176.600 -0.172 0.000 1.048 91 K CA 2.501 58.719 56.287 -0.116 0.000 0.933 91 K CB -0.831 31.624 32.500 -0.076 0.000 0.721 91 K HN 0.990 nan 8.250 nan 0.000 0.447 92 E N -0.367 119.728 120.200 -0.175 0.000 2.072 92 E HA -0.117 4.237 4.350 0.006 0.000 0.191 92 E C 2.144 178.578 176.600 -0.278 0.000 0.985 92 E CA 1.897 58.184 56.400 -0.187 0.000 0.801 92 E CB -1.406 28.206 29.700 -0.146 0.000 0.750 92 E HN 0.706 nan 8.360 nan 0.000 0.452 93 T N 0.281 114.603 114.554 -0.387 0.000 2.737 93 T HA -0.082 4.271 4.350 0.006 0.000 0.265 93 T C 2.200 176.350 174.700 -0.916 0.000 1.038 93 T CA 1.366 63.029 62.100 -0.728 0.000 1.144 93 T CB -0.228 68.114 68.868 -0.876 0.000 0.866 93 T HN 0.246 nan 8.240 nan 0.000 0.434 94 V N 1.377 120.968 119.914 -0.538 0.000 2.490 94 V HA -0.147 3.977 4.120 0.006 0.000 0.250 94 V C 2.461 178.499 176.094 -0.094 0.000 1.061 94 V CA 1.661 63.839 62.300 -0.204 0.000 1.064 94 V CB -0.533 31.262 31.823 -0.047 0.000 0.670 94 V HN 0.524 nan 8.190 nan 0.000 0.461 95 E N 0.071 120.166 120.200 -0.175 0.000 2.072 95 E HA -0.173 4.180 4.350 0.006 0.000 0.191 95 E C 2.281 178.834 176.600 -0.077 0.000 0.985 95 E CA 1.170 57.487 56.400 -0.138 0.000 0.801 95 E CB -0.209 29.381 29.700 -0.182 0.000 0.750 95 E HN 0.582 nan 8.360 nan 0.000 0.452 96 A N 0.566 123.315 122.820 -0.119 0.000 1.877 96 A HA -0.178 4.146 4.320 0.006 0.000 0.216 96 A C 1.753 179.427 177.584 0.150 0.000 1.186 96 A CA 1.259 53.275 52.037 -0.034 0.000 0.620 96 A CB -0.968 17.963 19.000 -0.114 0.000 0.822 96 A HN 0.436 nan 8.150 nan 0.000 0.443 97 W N 0.683 121.964 121.300 -0.032 0.000 2.358 97 W HA -0.073 4.590 4.660 0.006 0.000 0.303 97 W C 2.783 179.292 176.519 -0.017 0.000 1.208 97 W CA 0.860 58.193 57.345 -0.020 0.000 1.274 97 W CB -1.391 28.068 29.460 -0.003 0.000 1.138 97 W HN 0.326 nan 8.180 nan 0.000 0.515 98 S N 0.352 116.189 115.700 0.228 0.000 2.365 98 S HA -0.217 4.257 4.470 0.006 0.000 0.225 98 S C 2.069 176.712 174.600 0.072 0.000 1.039 98 S CA 1.983 60.254 58.200 0.119 0.000 1.033 98 S CB -0.835 62.398 63.200 0.057 0.000 0.887 98 S HN 0.232 nan 8.310 nan 0.000 0.447 99 A N 1.837 124.693 122.820 0.061 0.000 1.877 99 A HA -0.122 4.201 4.320 0.006 0.000 0.216 99 A C 2.175 179.776 177.584 0.027 0.000 1.186 99 A CA 1.263 53.316 52.037 0.028 0.000 0.620 99 A CB -0.487 18.521 19.000 0.014 0.000 0.822 99 A HN 0.390 nan 8.150 nan 0.000 0.443 100 R N -0.731 119.798 120.500 0.049 0.000 2.073 100 R HA -0.091 4.253 4.340 0.006 0.000 0.234 100 R C 2.049 178.353 176.300 0.008 0.000 1.134 100 R CA 1.727 57.844 56.100 0.029 0.000 0.952 100 R CB -0.563 29.758 30.300 0.035 0.000 0.850 100 R HN 0.588 nan 8.270 nan 0.000 0.433 101 I N 0.863 121.439 120.570 0.009 0.000 2.315 101 I HA -0.251 3.923 4.170 0.006 0.000 0.248 101 I C 2.644 178.745 176.117 -0.027 0.000 1.117 101 I CA 1.117 62.399 61.300 -0.030 0.000 1.404 101 I CB -0.231 37.752 38.000 -0.029 0.000 1.071 101 I HN 0.119 nan 8.210 nan 0.000 0.419 102 K N 1.113 121.516 120.400 0.004 0.000 2.103 102 K HA -0.271 4.053 4.320 0.006 0.000 0.207 102 K C 2.276 178.875 176.600 -0.001 0.000 1.048 102 K CA 2.080 58.374 56.287 0.012 0.000 0.930 102 K CB -0.080 32.428 32.500 0.013 0.000 0.716 102 K HN 0.426 nan 8.250 nan 0.000 0.444 103 E N 1.096 121.288 120.200 -0.013 0.000 2.051 103 E HA -0.238 4.115 4.350 0.006 0.000 0.192 103 E C 1.851 178.445 176.600 -0.010 0.000 0.991 103 E CA 1.600 57.984 56.400 -0.026 0.000 0.799 103 E CB -0.642 29.044 29.700 -0.024 0.000 0.748 103 E HN 0.582 nan 8.360 nan 0.000 0.449 104 Q N -0.280 119.527 119.800 0.011 0.000 2.020 104 Q HA -0.037 4.307 4.340 0.006 0.000 0.202 104 Q C 2.618 178.722 176.000 0.174 0.000 0.982 104 Q CA 1.456 57.299 55.803 0.066 0.000 0.838 104 Q CB -0.319 28.462 28.738 0.072 0.000 0.899 104 Q HN 0.535 nan 8.270 nan 0.000 0.423 105 L N 0.132 121.421 121.223 0.109 0.000 1.997 105 L HA -0.211 4.132 4.340 0.006 0.000 0.216 105 L C 2.416 179.455 176.870 0.282 0.000 1.074 105 L CA 1.397 56.324 54.840 0.146 0.000 0.763 105 L CB -1.063 40.992 42.059 -0.007 0.000 0.890 105 L HN 0.402 nan 8.230 nan 0.000 0.434 106 G N -0.184 108.742 108.800 0.210 0.000 2.527 106 G HA2 -0.228 3.736 3.960 0.006 0.000 0.219 106 G HA3 -0.228 3.736 3.960 0.006 0.000 0.219 106 G C 1.574 176.592 174.900 0.198 0.000 1.117 106 G CA 0.455 45.731 45.100 0.294 0.000 0.759 106 G HN 0.446 nan 8.290 nan 0.000 0.556 107 R N -0.799 119.685 120.500 -0.026 0.000 2.193 107 R HA 0.135 4.478 4.340 0.006 0.000 0.213 107 R C 1.497 177.581 176.300 -0.361 0.000 1.055 107 R CA 0.559 56.476 56.100 -0.305 0.000 0.995 107 R CB -0.238 29.658 30.300 -0.672 0.000 0.893 107 R HN 0.414 nan 8.270 nan 0.000 0.459 108 F N 0.686 120.677 119.950 0.068 0.000 2.754 108 F HA 0.263 4.794 4.527 0.006 0.000 0.297 108 F C 0.909 176.725 175.800 0.026 0.000 1.122 108 F CA 0.196 58.224 58.000 0.047 0.000 1.400 108 F CB 0.300 39.335 39.000 0.059 0.000 1.117 108 F HN -0.160 nan 8.300 nan 0.000 0.587 109 L N -0.309 121.000 121.223 0.143 0.000 2.323 109 L HA 0.392 4.736 4.340 0.006 0.000 0.265 109 L C -0.914 175.850 176.870 -0.177 0.000 1.012 109 L CA -1.035 53.763 54.840 -0.070 0.000 0.820 109 L CB 1.811 43.724 42.059 -0.243 0.000 1.334 109 L HN -0.268 nan 8.230 nan 0.000 0.427 110 D N 0.549 120.791 120.400 -0.264 0.000 2.392 110 D HA 0.243 4.887 4.640 0.006 0.000 0.228 110 D C 0.016 176.129 176.300 -0.312 0.000 1.074 110 D CA -0.231 53.670 54.000 -0.165 0.000 0.838 110 D CB 1.002 41.761 40.800 -0.068 0.000 1.067 110 D HN 0.230 nan 8.370 nan 0.000 0.511 111 F N 1.919 121.884 119.950 0.025 0.000 2.765 111 F HA 0.198 4.728 4.527 0.005 0.000 0.302 111 F C 2.308 178.121 175.800 0.021 0.000 1.111 111 F CA 0.497 58.514 58.000 0.028 0.000 1.359 111 F CB 0.254 39.268 39.000 0.024 0.000 1.097 111 F HN 0.529 nan 8.300 nan 0.000 0.577 112 E N 0.845 121.126 120.200 0.137 0.000 2.465 112 E HA 0.535 4.889 4.350 0.006 0.000 0.209 112 E C 1.192 177.818 176.600 0.043 0.000 0.951 112 E CA 0.427 56.880 56.400 0.089 0.000 0.997 112 E CB -0.491 29.260 29.700 0.086 0.000 1.025 112 E HN 0.224 nan 8.360 nan 0.000 0.500 113 A N 1.020 123.851 122.820 0.019 0.000 2.577 113 A HA 0.320 4.644 4.320 0.006 0.000 0.233 113 A C 0.159 177.748 177.584 0.008 0.000 1.076 113 A CA 0.670 52.709 52.037 0.003 0.000 0.767 113 A CB 0.115 19.105 19.000 -0.016 0.000 1.017 113 A HN 0.315 nan 8.150 nan 0.000 0.511 114 D N -0.871 119.530 120.400 0.003 0.000 2.163 114 D HA 0.509 5.153 4.640 0.006 0.000 0.248 114 D C 1.130 177.429 176.300 -0.001 0.000 1.035 114 D CA 0.989 54.991 54.000 0.005 0.000 0.872 114 D CB 1.268 42.070 40.800 0.005 0.000 1.183 114 D HN 1.166 nan 8.370 nan 0.000 0.445 115 G N 3.902 112.703 108.800 0.002 0.000 3.329 115 G HA2 -0.281 3.683 3.960 0.006 0.000 0.220 115 G HA3 -0.281 3.683 3.960 0.006 0.000 0.220 115 G C 0.337 175.236 174.900 -0.001 0.000 1.358 115 G CA 0.451 45.548 45.100 -0.004 0.000 0.856 115 G HN 0.807 nan 8.290 nan 0.000 0.551 116 N N 1.253 119.950 118.700 -0.005 0.000 2.679 116 N HA 0.398 5.142 4.740 0.006 0.000 0.302 116 N C -3.177 172.326 175.510 -0.011 0.000 1.941 116 N CA -1.289 51.761 53.050 0.001 0.000 0.875 116 N CB 1.361 39.848 38.487 0.000 0.000 1.278 116 N HN 0.366 nan 8.380 nan 0.000 0.490 117 P HA 0.129 nan 4.420 nan 0.000 0.269 117 P C 0.236 177.486 177.300 -0.084 0.000 1.209 117 P CA -0.019 63.062 63.100 -0.031 0.000 0.776 117 P CB 0.775 32.490 31.700 0.025 0.000 0.876 118 A N 3.534 126.198 122.820 -0.259 0.000 2.310 118 A HA 0.401 4.725 4.320 0.006 0.000 0.260 118 A C 0.252 177.754 177.584 -0.136 0.000 1.112 118 A CA 0.144 51.984 52.037 -0.329 0.000 0.804 118 A CB 0.174 18.682 19.000 -0.820 0.000 1.081 118 A HN 0.518 nan 8.150 nan 0.000 0.499 119 K N -0.524 119.883 120.400 0.012 0.000 2.502 119 K HA 0.592 4.916 4.320 0.006 0.000 0.257 119 K C -1.706 175.073 176.600 0.298 0.000 0.938 119 K CA -0.355 56.065 56.287 0.223 0.000 0.819 119 K CB 2.219 34.811 32.500 0.153 0.000 1.333 119 K HN 0.590 nan 8.250 nan 0.000 0.434 120 I N 2.295 123.075 120.570 0.350 0.000 2.465 120 I HA 0.367 4.540 4.170 0.006 0.000 0.291 120 I C -0.493 175.745 176.117 0.201 0.000 1.014 120 I CA -0.680 60.786 61.300 0.276 0.000 1.093 120 I CB 1.817 39.970 38.000 0.255 0.000 1.267 120 I HN 0.305 nan 8.210 nan 0.000 0.431 121 K N 3.933 124.449 120.400 0.193 0.000 2.395 121 K HA 0.449 4.773 4.320 0.006 0.000 0.247 121 K C -1.029 175.639 176.600 0.114 0.000 0.973 121 K CA -1.046 55.351 56.287 0.183 0.000 0.828 121 K CB 2.414 35.078 32.500 0.275 0.000 1.272 121 K HN 0.380 nan 8.250 nan 0.000 0.439 122 N N 1.579 120.291 118.700 0.020 0.000 2.399 122 N HA 0.055 4.799 4.740 0.006 0.000 0.280 122 N C -0.024 175.229 175.510 -0.429 0.000 1.008 122 N CA -0.477 52.519 53.050 -0.089 0.000 0.894 122 N CB 1.010 39.483 38.487 -0.024 0.000 1.273 122 N HN 0.585 nan 8.380 nan 0.000 0.486 123 N N 3.074 121.419 118.700 -0.592 0.000 2.585 123 N HA -0.193 4.551 4.740 0.006 0.000 0.188 123 N C 1.162 176.072 175.510 -1.000 0.000 1.102 123 N CA 0.774 53.025 53.050 -1.332 0.000 0.920 123 N CB -0.573 37.464 38.487 -0.751 0.000 0.963 123 N HN 0.618 nan 8.380 nan 0.000 0.447 124 Y N 1.196 121.162 120.300 -0.556 0.000 2.224 124 Y HA -0.191 4.364 4.550 0.007 0.000 0.289 124 Y C 1.282 177.025 175.900 -0.263 0.000 1.146 124 Y CA 1.606 59.514 58.100 -0.321 0.000 1.182 124 Y CB -0.207 38.143 38.460 -0.183 0.000 0.983 124 Y HN -0.034 nan 8.280 nan 0.000 0.524 125 D N -0.453 119.847 120.400 -0.166 0.000 2.126 125 D HA -0.261 4.383 4.640 0.006 0.000 0.190 125 D C 1.660 177.979 176.300 0.033 0.000 1.001 125 D CA 2.350 56.337 54.000 -0.022 0.000 0.841 125 D CB -0.759 40.095 40.800 0.090 0.000 0.949 125 D HN 0.742 nan 8.370 nan 0.000 0.446 126 W N -0.569 120.724 121.300 -0.011 0.000 3.013 126 W HA 0.420 5.083 4.660 0.005 0.000 0.280 126 W C 1.559 178.109 176.519 0.052 0.000 1.249 126 W CA -0.252 57.108 57.345 0.025 0.000 1.577 126 W CB -0.463 29.005 29.460 0.013 0.000 1.057 126 W HN -0.157 nan 8.180 nan 0.000 0.613 127 I N 1.252 121.724 120.570 -0.163 0.000 3.081 127 I HA 0.167 4.341 4.170 0.006 0.000 0.274 127 I C 2.641 178.547 176.117 -0.351 0.000 1.178 127 I CA 0.960 62.165 61.300 -0.159 0.000 1.460 127 I CB -0.806 37.045 38.000 -0.249 0.000 1.137 127 I HN 0.177 nan 8.210 nan 0.000 0.443 128 G N 3.146 111.540 108.800 -0.677 0.000 2.553 128 G HA2 -0.219 3.744 3.960 0.006 0.000 0.218 128 G HA3 -0.219 3.744 3.960 0.006 0.000 0.218 128 G C -0.441 174.220 174.900 -0.399 0.000 1.195 128 G CA 1.013 45.509 45.100 -1.006 0.000 0.779 128 G HN 0.319 nan 8.290 nan 0.000 0.577 129 P HA 0.190 nan 4.420 nan 0.000 0.249 129 P C 0.365 177.636 177.300 -0.049 0.000 1.229 129 P CA -0.314 62.736 63.100 -0.083 0.000 0.788 129 P CB 0.056 31.746 31.700 -0.017 0.000 1.072 130 L N 3.020 124.208 121.223 -0.059 0.000 2.462 130 L HA 0.111 4.454 4.340 0.006 0.000 0.272 130 L C 0.433 177.267 176.870 -0.061 0.000 1.166 130 L CA -0.085 54.735 54.840 -0.035 0.000 0.880 130 L CB -0.244 41.781 42.059 -0.055 0.000 1.142 130 L HN 0.006 nan 8.230 nan 0.000 0.473 131 D N 3.555 123.946 120.400 -0.015 0.000 2.283 131 D HA 0.064 4.708 4.640 0.006 0.000 0.248 131 D C 1.095 177.404 176.300 0.015 0.000 1.072 131 D CA -0.573 53.422 54.000 -0.008 0.000 0.929 131 D CB 1.340 42.147 40.800 0.012 0.000 1.182 131 D HN 0.340 nan 8.370 nan 0.000 0.433 132 V N 1.167 121.093 119.914 0.020 0.000 2.324 132 V HA -0.267 3.857 4.120 0.006 0.000 0.250 132 V C 2.326 178.499 176.094 0.131 0.000 1.060 132 V CA 1.183 63.531 62.300 0.080 0.000 1.042 132 V CB -0.571 31.288 31.823 0.059 0.000 0.650 132 V HN 0.599 nan 8.190 nan 0.000 0.450 133 I N 0.494 121.111 120.570 0.078 0.000 2.127 133 I HA -0.228 3.946 4.170 0.006 0.000 0.241 133 I C 2.581 178.736 176.117 0.064 0.000 1.075 133 I CA 2.225 63.562 61.300 0.062 0.000 1.334 133 I CB -1.934 36.088 38.000 0.037 0.000 1.040 133 I HN 0.334 nan 8.210 nan 0.000 0.405 134 T N 1.304 115.898 114.554 0.066 0.000 2.708 134 T HA -0.209 4.144 4.350 0.006 0.000 0.266 134 T C 1.793 176.528 174.700 0.059 0.000 1.037 134 T CA 1.452 63.585 62.100 0.055 0.000 1.146 134 T CB -0.623 68.280 68.868 0.057 0.000 0.865 134 T HN 0.236 nan 8.240 nan 0.000 0.435 135 F N 1.883 121.778 119.950 -0.092 0.000 2.065 135 F HA -0.098 4.431 4.527 0.004 0.000 0.298 135 F C 1.967 177.723 175.800 -0.074 0.000 1.112 135 F CA 1.258 59.174 58.000 -0.140 0.000 1.212 135 F CB -0.597 38.320 39.000 -0.140 0.000 0.975 135 F HN 0.050 nan 8.300 nan 0.000 0.476 136 L N -0.280 120.933 121.223 -0.017 0.000 2.046 136 L HA -0.194 4.149 4.340 0.006 0.000 0.208 136 L C 2.678 179.467 176.870 -0.134 0.000 1.077 136 L CA 1.591 56.369 54.840 -0.103 0.000 0.747 136 L CB -0.613 41.482 42.059 0.060 0.000 0.896 136 L HN 0.090 nan 8.230 nan 0.000 0.432 137 R N -0.231 120.222 120.500 -0.079 0.000 2.062 137 R HA -0.096 4.247 4.340 0.006 0.000 0.226 137 R C 1.894 178.116 176.300 -0.130 0.000 1.125 137 R CA 1.422 57.466 56.100 -0.093 0.000 0.966 137 R CB -0.263 30.010 30.300 -0.046 0.000 0.861 137 R HN 0.289 nan 8.270 nan 0.000 0.433 138 D N -0.275 120.074 120.400 -0.085 0.000 2.194 138 D HA -0.064 4.580 4.640 0.006 0.000 0.204 138 D C 1.794 178.101 176.300 0.012 0.000 0.964 138 D CA 0.887 54.873 54.000 -0.023 0.000 0.846 138 D CB 0.162 40.985 40.800 0.039 0.000 0.962 138 D HN 0.016 nan 8.370 nan 0.000 0.490 139 V N 0.038 119.883 119.914 -0.116 0.000 2.627 139 V HA 0.152 4.275 4.120 0.006 0.000 0.239 139 V C 2.453 178.511 176.094 -0.060 0.000 1.077 139 V CA 1.269 63.533 62.300 -0.060 0.000 1.103 139 V CB -0.738 30.881 31.823 -0.340 0.000 0.802 139 V HN 0.185 nan 8.190 nan 0.000 0.482 140 G N 0.327 108.937 108.800 -0.317 0.000 2.476 140 G HA2 -0.368 3.596 3.960 0.006 0.000 0.218 140 G HA3 -0.368 3.596 3.960 0.006 0.000 0.218 140 G C 1.547 176.392 174.900 -0.091 0.000 1.164 140 G CA 1.549 46.518 45.100 -0.219 0.000 0.768 140 G HN 0.410 nan 8.290 nan 0.000 0.560 141 K N 0.127 120.402 120.400 -0.208 0.000 2.211 141 K HA -0.098 4.225 4.320 0.006 0.000 0.204 141 K C 2.020 178.429 176.600 -0.318 0.000 1.047 141 K CA 0.918 57.042 56.287 -0.273 0.000 0.935 141 K CB -0.242 32.034 32.500 -0.373 0.000 0.728 141 K HN 0.459 nan 8.250 nan 0.000 0.452 142 H N -1.581 117.418 119.070 -0.119 0.000 2.551 142 H HA 0.093 4.652 4.556 0.004 0.000 0.266 142 H C -0.384 174.629 175.328 -0.525 0.000 0.977 142 H CA 0.404 56.261 56.048 -0.319 0.000 1.163 142 H CB 0.059 29.537 29.762 -0.473 0.000 1.381 142 H HN 0.008 nan 8.280 nan 0.000 0.581 143 F N 0.876 120.766 119.950 -0.100 0.000 2.507 143 F HA 0.244 4.774 4.527 0.005 0.000 0.325 143 F C 0.470 176.241 175.800 -0.048 0.000 1.116 143 F CA -1.051 56.869 58.000 -0.133 0.000 0.930 143 F CB 1.556 40.480 39.000 -0.127 0.000 1.146 143 F HN -0.190 nan 8.300 nan 0.000 0.447 144 S N 1.142 116.950 115.700 0.179 0.000 2.616 144 S HA 0.375 4.849 4.470 0.006 0.000 0.277 144 S C 0.646 175.397 174.600 0.253 0.000 1.234 144 S CA -0.819 57.487 58.200 0.176 0.000 1.028 144 S CB 1.673 64.952 63.200 0.132 0.000 0.988 144 S HN 0.428 nan 8.310 nan 0.000 0.522 145 V N 2.724 122.772 119.914 0.222 0.000 2.594 145 V HA -0.184 3.940 4.120 0.006 0.000 0.253 145 V C 2.157 178.411 176.094 0.268 0.000 1.069 145 V CA 2.187 64.657 62.300 0.284 0.000 1.082 145 V CB -1.552 30.417 31.823 0.244 0.000 0.680 145 V HN 0.855 nan 8.190 nan 0.000 0.469 146 N N -0.689 118.139 118.700 0.212 0.000 2.080 146 N HA -0.190 4.553 4.740 0.006 0.000 0.189 146 N C 1.806 177.423 175.510 0.178 0.000 1.036 146 N CA 1.545 54.698 53.050 0.171 0.000 0.846 146 N CB -0.398 38.172 38.487 0.138 0.000 1.015 146 N HN 0.610 nan 8.380 nan 0.000 0.423 147 Y N 1.445 121.812 120.300 0.112 0.000 2.069 147 Y HA -0.321 4.233 4.550 0.007 0.000 0.278 147 Y C 2.091 178.056 175.900 0.108 0.000 1.175 147 Y CA 1.813 59.978 58.100 0.109 0.000 1.134 147 Y CB -0.226 38.313 38.460 0.132 0.000 0.965 147 Y HN 0.063 nan 8.280 nan 0.000 0.498 148 M N -0.896 118.841 119.600 0.228 0.000 2.117 148 M HA -0.249 4.235 4.480 0.006 0.000 0.262 148 M C 2.062 178.437 176.300 0.125 0.000 1.065 148 M CA 1.492 56.848 55.300 0.093 0.000 1.114 148 M CB -0.303 32.311 32.600 0.024 0.000 1.361 148 M HN 0.357 nan 8.290 nan 0.000 0.408 149 M N -0.212 119.522 119.600 0.223 0.000 2.296 149 M HA -0.032 4.452 4.480 0.006 0.000 0.265 149 M C 2.197 178.553 176.300 0.094 0.000 1.064 149 M CA 1.173 56.601 55.300 0.213 0.000 1.109 149 M CB -1.160 31.535 32.600 0.160 0.000 1.396 149 M HN 0.288 nan 8.290 nan 0.000 0.430 150 A N -0.311 122.526 122.820 0.027 0.000 2.238 150 A HA 0.001 4.324 4.320 0.006 0.000 0.208 150 A C 0.957 178.519 177.584 -0.038 0.000 1.177 150 A CA 0.267 52.297 52.037 -0.012 0.000 0.804 150 A CB -0.180 18.799 19.000 -0.034 0.000 0.823 150 A HN 0.164 nan 8.150 nan 0.000 0.482 151 K N 0.648 121.015 120.400 -0.055 0.000 2.401 151 K HA 0.037 4.361 4.320 0.006 0.000 0.278 151 K C 0.985 177.595 176.600 0.017 0.000 1.018 151 K CA 0.232 56.491 56.287 -0.046 0.000 0.981 151 K CB 1.088 33.551 32.500 -0.061 0.000 0.933 151 K HN 0.480 nan 8.250 nan 0.000 0.477 152 E N 2.433 122.655 120.200 0.036 0.000 2.097 152 E HA -0.240 4.114 4.350 0.006 0.000 0.196 152 E C 1.411 178.037 176.600 0.043 0.000 1.000 152 E CA 2.322 58.749 56.400 0.045 0.000 0.804 152 E CB -0.046 29.690 29.700 0.060 0.000 0.740 152 E HN 0.594 nan 8.360 nan 0.000 0.454 153 S N -1.022 114.703 115.700 0.043 0.000 2.442 153 S HA -0.112 4.362 4.470 0.006 0.000 0.236 153 S C 1.849 176.485 174.600 0.060 0.000 1.007 153 S CA 1.289 59.512 58.200 0.039 0.000 0.965 153 S CB -0.138 63.078 63.200 0.027 0.000 0.773 153 S HN 0.178 nan 8.310 nan 0.000 0.504 154 V N 0.761 120.724 119.914 0.082 0.000 2.908 154 V HA 0.164 4.288 4.120 0.006 0.000 0.240 154 V C 3.273 179.416 176.094 0.083 0.000 1.117 154 V CA 1.099 63.473 62.300 0.124 0.000 1.133 154 V CB -1.223 30.744 31.823 0.239 0.000 0.857 154 V HN 0.623 nan 8.190 nan 0.000 0.478 155 Q N 0.203 120.043 119.800 0.067 0.000 2.181 155 Q HA -0.293 4.051 4.340 0.006 0.000 0.205 155 Q C 2.420 178.442 176.000 0.037 0.000 0.980 155 Q CA 2.476 58.307 55.803 0.047 0.000 0.862 155 Q CB -1.183 27.578 28.738 0.037 0.000 0.905 155 Q HN 0.709 nan 8.270 nan 0.000 0.429 156 S N -0.331 115.391 115.700 0.037 0.000 2.423 156 S HA -0.137 4.337 4.470 0.006 0.000 0.231 156 S C 1.707 176.323 174.600 0.026 0.000 1.014 156 S CA 1.155 59.372 58.200 0.028 0.000 0.965 156 S CB -0.058 63.158 63.200 0.027 0.000 0.785 156 S HN 0.683 nan 8.310 nan 0.000 0.495 157 R N 0.129 120.648 120.500 0.031 0.000 2.397 157 R HA 0.305 4.649 4.340 0.006 0.000 0.241 157 R C 1.678 177.991 176.300 0.022 0.000 0.914 157 R CA 0.177 56.294 56.100 0.028 0.000 1.071 157 R CB -0.622 29.700 30.300 0.037 0.000 1.116 157 R HN 0.412 nan 8.270 nan 0.000 0.524 158 I N 1.696 122.278 120.570 0.021 0.000 2.614 158 I HA -0.172 4.002 4.170 0.006 0.000 0.258 158 I C 2.846 178.967 176.117 0.007 0.000 1.189 158 I CA 1.877 63.183 61.300 0.010 0.000 1.462 158 I CB -0.584 37.421 38.000 0.008 0.000 1.092 158 I HN 0.503 nan 8.210 nan 0.000 0.442 159 E N -0.207 119.999 120.200 0.010 0.000 2.076 159 E HA -0.208 4.146 4.350 0.006 0.000 0.190 159 E C 2.140 178.745 176.600 0.008 0.000 0.979 159 E CA 1.539 57.944 56.400 0.008 0.000 0.807 159 E CB -1.193 28.512 29.700 0.008 0.000 0.761 159 E HN 0.690 nan 8.360 nan 0.000 0.454 160 T N -0.764 113.796 114.554 0.011 0.000 2.737 160 T HA 0.363 4.717 4.350 0.006 0.000 0.265 160 T C 1.300 176.008 174.700 0.013 0.000 1.038 160 T CA 1.229 63.336 62.100 0.012 0.000 1.144 160 T CB -0.432 68.445 68.868 0.016 0.000 0.866 160 T HN 1.488 nan 8.240 nan 0.000 0.434 161 G N 0.601 109.408 108.800 0.012 0.000 2.674 161 G HA2 0.096 4.059 3.960 0.006 0.000 0.686 161 G HA3 0.096 4.059 3.960 0.006 0.000 0.686 161 G C -1.182 173.731 174.900 0.021 0.000 1.195 161 G CA -0.542 44.565 45.100 0.011 0.000 0.776 161 G HN 0.617 nan 8.290 nan 0.000 0.654 162 I N 0.773 121.354 120.570 0.017 0.000 2.769 162 I HA 0.778 4.952 4.170 0.006 0.000 0.298 162 I C 0.536 176.682 176.117 0.048 0.000 1.128 162 I CA -0.388 60.936 61.300 0.040 0.000 1.031 162 I CB 2.138 40.170 38.000 0.054 0.000 1.235 162 I HN 1.230 nan 8.210 nan 0.000 0.423 163 S N 4.932 120.682 115.700 0.084 0.000 2.632 163 S HA 0.265 4.739 4.470 0.006 0.000 0.271 163 S C 0.743 175.456 174.600 0.188 0.000 1.260 163 S CA -0.413 57.862 58.200 0.125 0.000 1.010 163 S CB 1.067 64.342 63.200 0.124 0.000 0.965 163 S HN 0.725 nan 8.310 nan 0.000 0.534 164 F N 1.873 121.872 119.950 0.080 0.000 2.250 164 F HA -0.075 4.455 4.527 0.005 0.000 0.301 164 F C 2.218 178.148 175.800 0.216 0.000 1.077 164 F CA 1.929 60.025 58.000 0.160 0.000 1.348 164 F CB -0.746 38.321 39.000 0.112 0.000 1.040 164 F HN 0.726 nan 8.300 nan 0.000 0.509 165 T N -0.391 114.287 114.554 0.207 0.000 2.674 165 T HA -0.203 4.151 4.350 0.006 0.000 0.265 165 T C 1.763 176.514 174.700 0.085 0.000 1.039 165 T CA 1.719 63.892 62.100 0.123 0.000 1.150 165 T CB -0.345 68.610 68.868 0.145 0.000 0.864 165 T HN 0.369 nan 8.240 nan 0.000 0.427 166 E N -0.169 120.103 120.200 0.120 0.000 2.208 166 E HA -0.003 4.351 4.350 0.006 0.000 0.193 166 E C 1.806 178.496 176.600 0.150 0.000 0.988 166 E CA 0.311 56.788 56.400 0.128 0.000 0.828 166 E CB -0.145 29.613 29.700 0.097 0.000 0.763 166 E HN 0.427 nan 8.360 nan 0.000 0.478 167 F N 1.282 121.207 119.950 -0.041 0.000 2.134 167 F HA -0.153 4.378 4.527 0.006 0.000 0.299 167 F C 2.258 177.981 175.800 -0.129 0.000 1.097 167 F CA 1.244 59.198 58.000 -0.078 0.000 1.264 167 F CB -0.133 38.798 39.000 -0.114 0.000 1.001 167 F HN -0.155 nan 8.300 nan 0.000 0.479 168 S N -0.764 114.790 115.700 -0.245 0.000 2.428 168 S HA -0.179 4.295 4.470 0.006 0.000 0.230 168 S C 1.715 176.241 174.600 -0.122 0.000 1.014 168 S CA 0.748 58.765 58.200 -0.304 0.000 0.957 168 S CB -0.798 62.237 63.200 -0.276 0.000 0.784 168 S HN 0.617 nan 8.310 nan 0.000 0.499 169 Y N 3.377 123.602 120.300 -0.125 0.000 2.062 169 Y HA -0.389 4.166 4.550 0.008 0.000 0.276 169 Y C 2.293 178.154 175.900 -0.065 0.000 1.189 169 Y CA 2.352 60.416 58.100 -0.060 0.000 1.130 169 Y CB -0.534 37.912 38.460 -0.024 0.000 0.959 169 Y HN 0.377 nan 8.280 nan 0.000 0.499 170 M N -1.135 118.507 119.600 0.069 0.000 2.337 170 M HA -0.240 4.244 4.480 0.006 0.000 0.261 170 M C 1.560 177.761 176.300 -0.165 0.000 1.067 170 M CA 1.847 57.130 55.300 -0.029 0.000 1.074 170 M CB -0.407 32.138 32.600 -0.092 0.000 1.395 170 M HN 0.273 nan 8.290 nan 0.000 0.431 171 M N 0.810 120.274 119.600 -0.227 0.000 2.200 171 M HA 0.006 4.489 4.480 0.006 0.000 0.265 171 M C 2.186 178.516 176.300 0.051 0.000 1.066 171 M CA 1.316 56.487 55.300 -0.215 0.000 1.127 171 M CB -0.946 31.582 32.600 -0.121 0.000 1.379 171 M HN 0.462 nan 8.290 nan 0.000 0.420 172 L N -0.078 121.153 121.223 0.013 0.000 1.988 172 L HA -0.234 4.110 4.340 0.006 0.000 0.207 172 L C 2.699 179.605 176.870 0.060 0.000 1.071 172 L CA 1.617 56.466 54.840 0.015 0.000 0.744 172 L CB -0.885 41.011 42.059 -0.271 0.000 0.893 172 L HN 0.376 nan 8.230 nan 0.000 0.433 173 Q N 0.125 119.874 119.800 -0.084 0.000 2.167 173 Q HA -0.189 4.155 4.340 0.006 0.000 0.202 173 Q C 2.191 178.311 176.000 0.200 0.000 0.970 173 Q CA 1.483 57.333 55.803 0.078 0.000 0.855 173 Q CB -0.013 28.779 28.738 0.089 0.000 0.911 173 Q HN 0.480 nan 8.270 nan 0.000 0.438 174 A N 0.176 123.089 122.820 0.154 0.000 1.908 174 A HA -0.230 4.094 4.320 0.006 0.000 0.218 174 A C 1.882 179.641 177.584 0.292 0.000 1.181 174 A CA 1.469 53.637 52.037 0.218 0.000 0.627 174 A CB -1.082 18.003 19.000 0.143 0.000 0.818 174 A HN 0.687 nan 8.150 nan 0.000 0.445 175 Y N 1.236 121.629 120.300 0.156 0.000 2.200 175 Y HA -0.187 4.365 4.550 0.003 0.000 0.290 175 Y C 1.868 177.861 175.900 0.155 0.000 1.137 175 Y CA 1.741 59.940 58.100 0.164 0.000 1.163 175 Y CB -0.259 38.337 38.460 0.227 0.000 0.988 175 Y HN 0.371 nan 8.280 nan 0.000 0.518 176 D N -0.260 120.281 120.400 0.234 0.000 2.116 176 D HA -0.232 4.412 4.640 0.006 0.000 0.193 176 D C 2.081 178.354 176.300 -0.045 0.000 0.998 176 D CA 1.426 55.520 54.000 0.157 0.000 0.836 176 D CB -0.807 40.159 40.800 0.278 0.000 0.951 176 D HN 0.314 nan 8.370 nan 0.000 0.449 177 F N 1.186 121.140 119.950 0.006 0.000 2.069 177 F HA -0.144 4.387 4.527 0.006 0.000 0.298 177 F C 2.243 178.013 175.800 -0.051 0.000 1.113 177 F CA 0.671 58.727 58.000 0.094 0.000 1.214 177 F CB -0.978 38.130 39.000 0.180 0.000 0.978 177 F HN -0.068 nan 8.300 nan 0.000 0.474 178 L N 0.823 122.095 121.223 0.082 0.000 1.989 178 L HA -0.210 4.134 4.340 0.006 0.000 0.211 178 L C 2.597 179.351 176.870 -0.194 0.000 1.071 178 L CA 1.735 56.505 54.840 -0.117 0.000 0.749 178 L CB -0.774 41.215 42.059 -0.116 0.000 0.890 178 L HN -0.064 nan 8.230 nan 0.000 0.431 179 R N 0.007 120.223 120.500 -0.474 0.000 2.094 179 R HA -0.167 4.177 4.340 0.006 0.000 0.239 179 R C 2.315 178.322 176.300 -0.489 0.000 1.137 179 R CA 2.038 57.732 56.100 -0.677 0.000 0.943 179 R CB -1.493 27.981 30.300 -1.377 0.000 0.850 179 R HN 0.453 nan 8.270 nan 0.000 0.433 180 L N -0.507 120.447 121.223 -0.448 0.000 2.191 180 L HA -0.189 4.155 4.340 0.006 0.000 0.212 180 L C 2.470 179.318 176.870 -0.036 0.000 1.103 180 L CA 1.233 55.910 54.840 -0.271 0.000 0.769 180 L CB -0.530 41.333 42.059 -0.327 0.000 0.908 180 L HN 0.159 nan 8.230 nan 0.000 0.438 181 Y N 0.841 121.099 120.300 -0.071 0.000 2.220 181 Y HA -0.199 4.354 4.550 0.004 0.000 0.291 181 Y C 2.525 178.372 175.900 -0.088 0.000 1.129 181 Y CA 1.581 59.664 58.100 -0.028 0.000 1.161 181 Y CB 0.089 38.503 38.460 -0.076 0.000 0.997 181 Y HN 0.123 nan 8.280 nan 0.000 0.522 182 E N -0.673 119.572 120.200 0.075 0.000 2.028 182 E HA -0.181 4.172 4.350 0.006 0.000 0.191 182 E C 2.132 178.671 176.600 -0.102 0.000 0.988 182 E CA 2.113 58.505 56.400 -0.013 0.000 0.799 182 E CB -0.169 29.502 29.700 -0.048 0.000 0.755 182 E HN 0.608 nan 8.360 nan 0.000 0.447 183 T N -1.311 113.157 114.554 -0.142 0.000 3.014 183 T HA 0.035 4.389 4.350 0.006 0.000 0.263 183 T C 1.419 176.056 174.700 -0.105 0.000 1.078 183 T CA 0.562 62.585 62.100 -0.128 0.000 1.135 183 T CB 0.206 68.972 68.868 -0.169 0.000 0.895 183 T HN -0.063 nan 8.240 nan 0.000 0.480 184 E N 0.530 120.663 120.200 -0.112 0.000 2.562 184 E HA 0.292 4.646 4.350 0.006 0.000 0.214 184 E C 1.416 177.970 176.600 -0.077 0.000 0.979 184 E CA 0.399 56.754 56.400 -0.074 0.000 1.002 184 E CB 0.660 30.328 29.700 -0.053 0.000 1.048 184 E HN 0.631 nan 8.360 nan 0.000 0.488 185 G N 1.913 110.625 108.800 -0.148 0.000 2.155 185 G HA2 -0.334 3.629 3.960 0.006 0.000 0.257 185 G HA3 -0.334 3.629 3.960 0.006 0.000 0.257 185 G C 0.571 175.405 174.900 -0.110 0.000 0.983 185 G CA 0.455 45.443 45.100 -0.187 0.000 0.676 185 G HN 0.401 nan 8.290 nan 0.000 0.528 186 C N 0.999 120.291 119.300 -0.015 0.000 2.648 186 C HA 0.570 5.034 4.460 0.006 0.000 0.415 186 C C 1.761 176.942 174.990 0.317 0.000 1.366 186 C CA 0.230 59.351 59.018 0.171 0.000 1.756 186 C CB -0.357 27.520 27.740 0.228 0.000 2.549 186 C HN 0.527 nan 8.230 nan 0.000 0.597 187 R N 3.176 123.878 120.500 0.337 0.000 2.509 187 R HA 0.270 4.614 4.340 0.006 0.000 0.297 187 R C -0.711 175.900 176.300 0.518 0.000 0.951 187 R CA -0.320 56.035 56.100 0.425 0.000 1.103 187 R CB 0.342 30.837 30.300 0.327 0.000 1.283 187 R HN 0.607 nan 8.270 nan 0.000 0.534 188 L N 0.498 121.976 121.223 0.425 0.000 2.431 188 L HA 0.410 4.753 4.340 0.006 0.000 0.266 188 L C -1.552 175.309 176.870 -0.015 0.000 0.978 188 L CA -0.474 54.531 54.840 0.276 0.000 0.822 188 L CB 2.359 44.484 42.059 0.111 0.000 1.310 188 L HN -0.099 nan 8.230 nan 0.000 0.409 189 Q N 4.628 124.306 119.800 -0.203 0.000 2.337 189 Q HA 0.675 5.018 4.340 0.006 0.000 0.270 189 Q C -1.400 174.350 176.000 -0.416 0.000 1.043 189 Q CA -0.784 54.605 55.803 -0.690 0.000 0.794 189 Q CB 2.098 30.067 28.738 -1.281 0.000 1.281 189 Q HN 0.813 nan 8.270 nan 0.000 0.446 190 I N -0.334 119.957 120.570 -0.466 0.000 2.863 190 I HA 1.024 5.197 4.170 0.006 0.000 0.311 190 I C -0.189 175.750 176.117 -0.297 0.000 1.026 190 I CA -0.666 60.459 61.300 -0.292 0.000 1.077 190 I CB 2.334 40.178 38.000 -0.261 0.000 1.262 190 I HN 0.654 nan 8.210 nan 0.000 0.461 191 G N 1.144 109.837 108.800 -0.178 0.000 2.356 191 G HA2 0.504 4.468 3.960 0.006 0.000 0.294 191 G HA3 0.504 4.468 3.960 0.006 0.000 0.294 191 G C -0.961 173.887 174.900 -0.086 0.000 1.423 191 G CA -0.378 44.620 45.100 -0.169 0.000 0.806 191 G HN 0.998 nan 8.290 nan 0.000 0.527 192 G N -0.455 108.297 108.800 -0.080 0.000 2.539 192 G HA2 0.436 4.400 3.960 0.006 0.000 0.258 192 G HA3 0.436 4.400 3.960 0.006 0.000 0.258 192 G C 1.281 176.178 174.900 -0.005 0.000 1.202 192 G CA 0.821 45.892 45.100 -0.050 0.000 0.851 192 G HN 0.991 nan 8.290 nan 0.000 0.556 193 S N 0.561 116.256 115.700 -0.008 0.000 2.389 193 S HA -0.237 4.237 4.470 0.006 0.000 0.231 193 S C 2.017 176.658 174.600 0.069 0.000 1.052 193 S CA 2.203 60.415 58.200 0.020 0.000 1.053 193 S CB -0.291 62.895 63.200 -0.023 0.000 0.886 193 S HN 0.863 nan 8.310 nan 0.000 0.456 194 D N 0.300 120.727 120.400 0.045 0.000 2.371 194 D HA -0.062 4.581 4.640 0.006 0.000 0.221 194 D C 1.467 177.814 176.300 0.079 0.000 0.986 194 D CA 0.426 54.460 54.000 0.057 0.000 0.899 194 D CB -0.288 40.526 40.800 0.023 0.000 0.902 194 D HN 0.225 nan 8.370 nan 0.000 0.530 195 Q N -0.818 119.032 119.800 0.084 0.000 2.403 195 Q HA 0.012 4.355 4.340 0.006 0.000 0.203 195 Q C 1.320 177.384 176.000 0.107 0.000 0.932 195 Q CA -0.093 55.749 55.803 0.066 0.000 0.945 195 Q CB -0.448 28.294 28.738 0.006 0.000 1.045 195 Q HN 0.588 nan 8.270 nan 0.000 0.511 196 W N 1.118 122.415 121.300 -0.005 0.000 2.318 196 W HA -0.222 4.442 4.660 0.008 0.000 0.313 196 W C 1.527 178.067 176.519 0.036 0.000 1.221 196 W CA 1.927 59.279 57.345 0.012 0.000 1.266 196 W CB -0.362 29.101 29.460 0.005 0.000 1.150 196 W HN 0.217 nan 8.180 nan 0.000 0.496 197 G N 0.246 109.025 108.800 -0.036 0.000 2.408 197 G HA2 -0.297 3.667 3.960 0.006 0.000 0.217 197 G HA3 -0.297 3.667 3.960 0.006 0.000 0.217 197 G C 1.261 176.118 174.900 -0.072 0.000 1.150 197 G CA 1.076 46.118 45.100 -0.097 0.000 0.776 197 G HN 0.215 nan 8.290 nan 0.000 0.542 198 N N 0.495 119.188 118.700 -0.012 0.000 2.270 198 N HA 0.023 4.766 4.740 0.006 0.000 0.181 198 N C 2.142 177.670 175.510 0.030 0.000 1.016 198 N CA 0.500 53.575 53.050 0.041 0.000 0.870 198 N CB -0.130 38.418 38.487 0.100 0.000 0.979 198 N HN 0.363 nan 8.380 nan 0.000 0.431 199 I N 0.397 120.935 120.570 -0.054 0.000 2.233 199 I HA -0.208 3.966 4.170 0.006 0.000 0.243 199 I C 2.301 178.377 176.117 -0.069 0.000 1.093 199 I CA 1.386 62.656 61.300 -0.050 0.000 1.380 199 I CB -0.662 37.264 38.000 -0.124 0.000 1.067 199 I HN 0.221 nan 8.210 nan 0.000 0.413 200 T N -0.624 113.746 114.554 -0.307 0.000 2.915 200 T HA -0.066 4.287 4.350 0.006 0.000 0.269 200 T C 1.946 176.651 174.700 0.008 0.000 1.071 200 T CA 0.959 62.892 62.100 -0.277 0.000 1.132 200 T CB -0.383 68.144 68.868 -0.569 0.000 0.878 200 T HN 0.322 nan 8.240 nan 0.000 0.479 201 A N 1.709 124.600 122.820 0.120 0.000 1.930 201 A HA 0.289 4.613 4.320 0.006 0.000 0.217 201 A C 2.726 180.476 177.584 0.277 0.000 1.175 201 A CA 1.517 53.750 52.037 0.327 0.000 0.627 201 A CB -1.572 17.565 19.000 0.228 0.000 0.815 201 A HN 0.612 nan 8.150 nan 0.000 0.443 202 G N -0.195 108.728 108.800 0.204 0.000 2.418 202 G HA2 -0.173 3.791 3.960 0.006 0.000 0.217 202 G HA3 -0.173 3.791 3.960 0.006 0.000 0.217 202 G C 1.566 176.406 174.900 -0.100 0.000 1.158 202 G CA 1.011 46.232 45.100 0.203 0.000 0.771 202 G HN 0.416 nan 8.290 nan 0.000 0.545 203 L N -0.100 121.012 121.223 -0.185 0.000 2.017 203 L HA -0.060 4.283 4.340 0.006 0.000 0.208 203 L C 2.829 179.511 176.870 -0.313 0.000 1.073 203 L CA 1.604 56.229 54.840 -0.358 0.000 0.745 203 L CB -0.319 41.599 42.059 -0.234 0.000 0.894 203 L HN 0.275 nan 8.230 nan 0.000 0.432 204 E N 0.393 120.466 120.200 -0.211 0.000 2.110 204 E HA -0.259 4.095 4.350 0.006 0.000 0.193 204 E C 1.994 178.325 176.600 -0.448 0.000 0.988 204 E CA 1.095 57.303 56.400 -0.319 0.000 0.804 204 E CB -0.186 29.305 29.700 -0.348 0.000 0.745 204 E HN 0.239 nan 8.360 nan 0.000 0.458 205 L N 0.229 121.264 121.223 -0.313 0.000 2.017 205 L HA -0.077 4.267 4.340 0.006 0.000 0.208 205 L C 2.100 178.723 176.870 -0.413 0.000 1.073 205 L CA 1.677 56.322 54.840 -0.325 0.000 0.745 205 L CB -0.444 41.648 42.059 0.056 0.000 0.894 205 L HN 0.267 nan 8.230 nan 0.000 0.432 206 I N -0.765 119.540 120.570 -0.441 0.000 2.315 206 I HA -0.265 3.909 4.170 0.006 0.000 0.248 206 I C 2.740 178.557 176.117 -0.501 0.000 1.117 206 I CA 1.313 62.276 61.300 -0.561 0.000 1.404 206 I CB -0.370 37.126 38.000 -0.841 0.000 1.071 206 I HN 0.301 nan 8.210 nan 0.000 0.419 207 R N 1.523 121.753 120.500 -0.450 0.000 2.073 207 R HA -0.184 4.160 4.340 0.006 0.000 0.234 207 R C 2.106 178.202 176.300 -0.339 0.000 1.134 207 R CA 1.616 57.500 56.100 -0.360 0.000 0.952 207 R CB -0.074 30.032 30.300 -0.322 0.000 0.850 207 R HN 0.261 nan 8.270 nan 0.000 0.433 208 K N -0.918 119.233 120.400 -0.414 0.000 2.288 208 K HA -0.013 4.311 4.320 0.006 0.000 0.201 208 K C 1.520 177.840 176.600 -0.467 0.000 1.048 208 K CA 1.391 57.428 56.287 -0.418 0.000 0.956 208 K CB 0.282 32.486 32.500 -0.493 0.000 0.746 208 K HN 0.199 nan 8.250 nan 0.000 0.461 209 T N 0.222 114.471 114.554 -0.509 0.000 3.015 209 T HA 0.090 4.444 4.350 0.006 0.000 0.250 209 T C 1.200 175.752 174.700 -0.246 0.000 1.057 209 T CA 0.476 62.329 62.100 -0.412 0.000 1.066 209 T CB 0.381 69.004 68.868 -0.410 0.000 0.959 209 T HN 0.022 nan 8.240 nan 0.000 0.488 210 K N 0.187 120.433 120.400 -0.256 0.000 3.334 210 K HA 0.626 4.950 4.320 0.006 0.000 0.249 210 K C 0.856 177.367 176.600 -0.148 0.000 1.231 210 K CA 0.220 56.400 56.287 -0.178 0.000 1.266 210 K CB 0.013 32.395 32.500 -0.197 0.000 2.012 210 K HN 0.284 nan 8.250 nan 0.000 0.440 215 A N 0.043 122.672 122.820 -0.318 0.000 2.469 215 A HA 0.996 5.319 4.320 0.006 0.000 0.299 215 A C -1.224 175.993 177.584 -0.611 0.000 1.098 215 A CA -0.684 51.196 52.037 -0.262 0.000 0.737 215 A CB 1.133 19.980 19.000 -0.256 0.000 1.312 215 A HN 0.553 nan 8.150 nan 0.000 0.414 216 F N -0.278 119.764 119.950 0.152 0.000 2.611 216 F HA 0.781 5.312 4.527 0.006 0.000 0.324 216 F C 0.761 176.685 175.800 0.208 0.000 1.061 216 F CA -0.591 57.498 58.000 0.148 0.000 0.954 216 F CB 2.357 41.433 39.000 0.126 0.000 1.301 216 F HN 0.791 nan 8.300 nan 0.000 0.482 217 G N 0.793 109.803 108.800 0.350 0.000 2.571 217 G HA2 0.694 4.658 3.960 0.006 0.000 0.304 217 G HA3 0.694 4.658 3.960 0.006 0.000 0.304 217 G C -2.355 172.707 174.900 0.270 0.000 1.314 217 G CA -0.769 44.462 45.100 0.218 0.000 0.975 217 G HN 0.783 nan 8.290 nan 0.000 0.485 218 L N 1.360 122.695 121.223 0.188 0.000 2.482 218 L HA 0.837 5.180 4.340 0.006 0.000 0.263 218 L C -0.260 176.700 176.870 0.150 0.000 0.957 218 L CA -0.639 54.319 54.840 0.196 0.000 0.836 218 L CB 2.617 44.757 42.059 0.135 0.000 1.324 218 L HN 0.789 nan 8.230 nan 0.000 0.406 219 T N 1.515 116.158 114.554 0.148 0.000 2.887 219 T HA 0.698 5.052 4.350 0.006 0.000 0.288 219 T C -0.505 174.200 174.700 0.008 0.000 1.021 219 T CA -0.627 61.522 62.100 0.082 0.000 1.000 219 T CB 1.684 70.647 68.868 0.157 0.000 1.034 219 T HN 0.356 nan 8.240 nan 0.000 0.467 220 I N 3.752 124.303 120.570 -0.032 0.000 2.359 220 I HA 0.424 4.598 4.170 0.006 0.000 0.294 220 I C -2.177 173.875 176.117 -0.108 0.000 0.987 220 I CA -2.499 58.754 61.300 -0.078 0.000 1.225 220 I CB 1.752 39.693 38.000 -0.099 0.000 1.366 220 I HN 0.498 nan 8.210 nan 0.000 0.466 221 P HA 0.201 nan 4.420 nan 0.000 0.274 221 P C -0.138 177.043 177.300 -0.197 0.000 1.231 221 P CA -0.375 62.643 63.100 -0.136 0.000 0.790 221 P CB 0.347 31.983 31.700 -0.108 0.000 0.951 222 L N 3.191 124.329 121.223 -0.143 0.000 2.467 222 L HA 0.198 4.541 4.340 0.006 0.000 0.270 222 L C 0.731 177.479 176.870 -0.204 0.000 1.205 222 L CA -0.437 54.322 54.840 -0.134 0.000 0.828 222 L CB -0.612 41.413 42.059 -0.056 0.000 1.101 222 L HN 0.212 nan 8.230 nan 0.000 0.479 223 V N 2.045 121.816 119.914 -0.239 0.000 2.530 223 V HA 0.467 4.591 4.120 0.006 0.000 0.282 223 V C 0.847 176.902 176.094 -0.064 0.000 1.048 223 V CA -0.195 61.890 62.300 -0.358 0.000 0.997 223 V CB 0.892 32.242 31.823 -0.788 0.000 0.987 223 V HN 1.023 nan 8.190 nan 0.000 0.477 224 T N 4.760 119.345 114.554 0.053 0.000 2.918 224 T HA 0.471 4.825 4.350 0.006 0.000 0.286 224 T C -0.419 174.430 174.700 0.247 0.000 1.026 224 T CA -0.677 61.509 62.100 0.144 0.000 1.031 224 T CB 1.243 70.166 68.868 0.092 0.000 1.046 224 T HN 0.638 nan 8.240 nan 0.000 0.479 225 K N 1.816 122.335 120.400 0.198 0.000 2.339 225 K HA 0.581 4.905 4.320 0.006 0.000 0.264 225 K C 0.960 177.601 176.600 0.068 0.000 0.986 225 K CA -0.511 55.879 56.287 0.172 0.000 0.866 225 K CB 1.268 33.884 32.500 0.193 0.000 1.103 225 K HN 0.633 nan 8.250 nan 0.000 0.441 226 A N 2.793 125.622 122.820 0.014 0.000 1.927 226 A HA -0.241 4.082 4.320 0.006 0.000 0.220 226 A C 1.496 179.075 177.584 -0.009 0.000 1.185 226 A CA 2.362 54.388 52.037 -0.019 0.000 0.639 226 A CB -0.499 18.462 19.000 -0.066 0.000 0.820 226 A HN 0.924 nan 8.150 nan 0.000 0.451 227 D N -1.550 118.848 120.400 -0.004 0.000 2.392 227 D HA 0.208 4.852 4.640 0.006 0.000 0.228 227 D C 1.171 177.476 176.300 0.009 0.000 1.003 227 D CA 1.166 55.164 54.000 -0.003 0.000 0.917 227 D CB -0.856 39.940 40.800 -0.007 0.000 0.890 227 D HN 0.986 nan 8.370 nan 0.000 0.532 228 G N -1.038 107.775 108.800 0.021 0.000 2.159 228 G HA2 -0.279 3.685 3.960 0.006 0.000 0.256 228 G HA3 -0.279 3.685 3.960 0.006 0.000 0.256 228 G C 0.538 175.458 174.900 0.033 0.000 0.977 228 G CA 0.571 45.686 45.100 0.024 0.000 0.652 228 G HN 0.524 nan 8.290 nan 0.000 0.531 229 T N 0.510 115.091 114.554 0.045 0.000 2.771 229 T HA 0.659 5.012 4.350 0.006 0.000 0.290 229 T C 0.746 175.494 174.700 0.080 0.000 1.005 229 T CA 0.584 62.713 62.100 0.048 0.000 0.944 229 T CB 0.796 69.688 68.868 0.039 0.000 1.147 229 T HN 1.049 nan 8.240 nan 0.000 0.534 230 K N 0.725 121.164 120.400 0.064 0.000 2.183 230 K HA 0.496 4.820 4.320 0.006 0.000 0.274 230 K C -0.704 175.955 176.600 0.099 0.000 1.009 230 K CA -0.636 55.696 56.287 0.074 0.000 0.888 230 K CB 0.045 32.553 32.500 0.012 0.000 1.078 230 K HN 0.570 nan 8.250 nan 0.000 0.459 231 F N 2.015 121.976 119.950 0.019 0.000 2.467 231 F HA 0.439 4.969 4.527 0.006 0.000 0.362 231 F C 1.473 177.241 175.800 -0.052 0.000 1.090 231 F CA 0.894 58.913 58.000 0.032 0.000 1.202 231 F CB 0.744 39.783 39.000 0.067 0.000 1.113 231 F HN 0.992 nan 8.300 nan 0.000 0.541 232 G N 2.842 110.986 108.800 -1.092 0.000 2.176 232 G HA2 -0.214 3.749 3.960 0.006 0.000 0.253 232 G HA3 -0.214 3.749 3.960 0.006 0.000 0.253 232 G C 0.185 174.697 174.900 -0.647 0.000 0.979 232 G CA 0.178 44.632 45.100 -1.077 0.000 0.641 232 G HN 1.040 nan 8.290 nan 0.000 0.530 233 K N 0.217 120.381 120.400 -0.394 0.000 2.183 233 K HA 0.814 5.137 4.320 0.006 0.000 0.272 233 K C 0.680 177.175 176.600 -0.175 0.000 1.113 233 K CA 1.358 57.493 56.287 -0.252 0.000 0.949 233 K CB -0.472 31.939 32.500 -0.149 0.000 1.365 233 K HN 1.537 nan 8.250 nan 0.000 0.420 234 T N -0.344 114.094 114.554 -0.194 0.000 2.892 234 T HA 0.649 5.003 4.350 0.006 0.000 0.280 234 T C 1.162 175.810 174.700 -0.086 0.000 1.004 234 T CA 0.517 62.547 62.100 -0.117 0.000 0.950 234 T CB 0.484 69.268 68.868 -0.140 0.000 1.309 234 T HN 0.659 nan 8.240 nan 0.000 0.592 235 E N -0.298 119.871 120.200 -0.050 0.000 2.538 235 E HA 0.423 4.777 4.350 0.006 0.000 0.207 235 E C 1.650 178.239 176.600 -0.019 0.000 1.002 235 E CA 0.773 57.154 56.400 -0.032 0.000 0.952 235 E CB 0.081 29.771 29.700 -0.017 0.000 1.031 235 E HN 0.622 nan 8.360 nan 0.000 0.476 236 S N -0.727 114.958 115.700 -0.024 0.000 2.557 236 S HA 0.474 4.948 4.470 0.006 0.000 0.223 236 S C 1.429 176.019 174.600 -0.017 0.000 0.969 236 S CA 1.127 59.325 58.200 -0.002 0.000 0.927 236 S CB -0.611 62.601 63.200 0.020 0.000 0.806 236 S HN 1.548 nan 8.310 nan 0.000 0.489 237 G N 0.933 109.696 108.800 -0.061 0.000 2.512 237 G HA2 -0.242 3.721 3.960 0.006 0.000 0.254 237 G HA3 -0.242 3.721 3.960 0.006 0.000 0.254 237 G C -0.169 174.596 174.900 -0.224 0.000 1.199 237 G CA -0.198 44.841 45.100 -0.102 0.000 0.941 237 G HN 0.588 nan 8.290 nan 0.000 0.569 238 T N 2.109 116.481 114.554 -0.303 0.000 2.916 238 T HA 0.441 4.794 4.350 0.006 0.000 0.303 238 T C 0.801 175.119 174.700 -0.637 0.000 1.025 238 T CA 0.127 61.840 62.100 -0.645 0.000 1.142 238 T CB 0.442 68.685 68.868 -1.042 0.000 0.947 238 T HN 0.509 nan 8.240 nan 0.000 0.544 239 I N 3.837 123.989 120.570 -0.696 0.000 2.301 239 I HA 0.248 4.421 4.170 0.006 0.000 0.292 239 I C -0.110 175.850 176.117 -0.261 0.000 1.046 239 I CA -0.696 60.345 61.300 -0.433 0.000 1.282 239 I CB 0.170 37.699 38.000 -0.786 0.000 1.409 239 I HN 0.681 nan 8.210 nan 0.000 0.484 240 W N 5.901 127.257 121.300 0.093 0.000 2.298 240 W HA 0.411 5.074 4.660 0.006 0.000 0.358 240 W C 1.028 177.658 176.519 0.184 0.000 1.241 240 W CA -0.671 56.761 57.345 0.144 0.000 1.385 240 W CB 0.693 30.204 29.460 0.084 0.000 1.225 240 W HN 0.303 nan 8.180 nan 0.000 0.654 241 L N 0.919 122.378 121.223 0.392 0.000 2.607 241 L HA 0.099 4.442 4.340 0.006 0.000 0.228 241 L C 0.275 177.253 176.870 0.180 0.000 1.123 241 L CA 0.122 55.067 54.840 0.176 0.000 0.890 241 L CB -0.456 41.705 42.059 0.170 0.000 1.103 241 L HN 0.338 nan 8.230 nan 0.000 0.468 242 D N 1.301 121.847 120.400 0.243 0.000 2.339 242 D HA -0.006 4.638 4.640 0.006 0.000 0.241 242 D C 1.239 177.633 176.300 0.156 0.000 1.183 242 D CA -0.038 54.049 54.000 0.146 0.000 0.859 242 D CB 1.354 42.183 40.800 0.049 0.000 1.067 242 D HN -0.076 nan 8.370 nan 0.000 0.484 243 K N 2.607 123.091 120.400 0.141 0.000 2.574 243 K HA 0.003 4.327 4.320 0.006 0.000 0.193 243 K C 0.705 177.307 176.600 0.002 0.000 1.035 243 K CA 0.823 57.126 56.287 0.027 0.000 0.982 243 K CB -0.512 31.932 32.500 -0.094 0.000 0.795 243 K HN 0.636 nan 8.250 nan 0.000 0.491 244 E N -0.312 119.896 120.200 0.013 0.000 2.526 244 E HA 0.204 4.557 4.350 0.006 0.000 0.208 244 E C 1.175 177.764 176.600 -0.018 0.000 0.997 244 E CA -0.059 56.336 56.400 -0.008 0.000 0.961 244 E CB 0.553 30.238 29.700 -0.025 0.000 1.030 244 E HN 0.463 nan 8.360 nan 0.000 0.483 245 K N 0.019 120.414 120.400 -0.008 0.000 2.350 245 K HA 0.143 4.467 4.320 0.006 0.000 0.196 245 K C 0.196 176.865 176.600 0.115 0.000 1.084 245 K CA 0.692 56.952 56.287 -0.045 0.000 0.967 245 K CB 1.166 33.495 32.500 -0.284 0.000 0.950 245 K HN -0.175 nan 8.250 nan 0.000 0.512 246 T N 1.785 116.446 114.554 0.179 0.000 3.186 246 T HA 0.106 4.460 4.350 0.006 0.000 0.320 246 T C -0.620 174.189 174.700 0.183 0.000 0.955 246 T CA -0.668 61.577 62.100 0.240 0.000 1.030 246 T CB 1.550 70.632 68.868 0.357 0.000 1.013 246 T HN 0.176 nan 8.240 nan 0.000 0.454 247 S N 3.504 119.296 115.700 0.154 0.000 2.593 247 S HA 0.288 4.761 4.470 0.006 0.000 0.269 247 S C -1.634 173.032 174.600 0.111 0.000 1.334 247 S CA -0.921 57.331 58.200 0.088 0.000 1.015 247 S CB 0.794 64.070 63.200 0.127 0.000 0.912 247 S HN 0.238 nan 8.310 nan 0.000 0.541 248 P HA -0.171 nan 4.420 nan 0.000 0.216 248 P C 1.192 178.664 177.300 0.287 0.000 1.154 248 P CA 1.466 64.549 63.100 -0.028 0.000 0.865 248 P CB -0.212 31.395 31.700 -0.155 0.000 0.789 249 Y N 1.009 121.388 120.300 0.133 0.000 2.070 249 Y HA -0.269 4.284 4.550 0.006 0.000 0.280 249 Y C 2.351 178.400 175.900 0.247 0.000 1.148 249 Y CA 1.896 60.084 58.100 0.147 0.000 1.125 249 Y CB -0.742 37.761 38.460 0.071 0.000 0.975 249 Y HN -0.058 nan 8.280 nan 0.000 0.492 250 E N -0.545 119.835 120.200 0.300 0.000 2.070 250 E HA -0.263 4.090 4.350 0.006 0.000 0.197 250 E C 2.008 178.734 176.600 0.210 0.000 1.004 250 E CA 1.552 58.078 56.400 0.209 0.000 0.805 250 E CB -0.457 29.398 29.700 0.258 0.000 0.744 250 E HN 0.546 nan 8.360 nan 0.000 0.451 251 F N 0.186 120.246 119.950 0.183 0.000 2.075 251 F HA -0.270 4.260 4.527 0.006 0.000 0.297 251 F C 2.262 178.312 175.800 0.417 0.000 1.113 251 F CA 1.723 59.895 58.000 0.287 0.000 1.218 251 F CB -0.503 38.751 39.000 0.423 0.000 0.984 251 F HN 0.057 nan 8.300 nan 0.000 0.472 252 Y N 1.081 121.643 120.300 0.438 0.000 2.128 252 Y HA -0.280 4.274 4.550 0.006 0.000 0.284 252 Y C 2.520 178.476 175.900 0.094 0.000 1.154 252 Y CA 2.064 60.345 58.100 0.301 0.000 1.149 252 Y CB -0.700 37.884 38.460 0.206 0.000 0.976 252 Y HN 0.103 nan 8.280 nan 0.000 0.505 253 Q N -0.244 119.681 119.800 0.208 0.000 2.096 253 Q HA -0.250 4.093 4.340 0.006 0.000 0.204 253 Q C 2.284 178.264 176.000 -0.034 0.000 0.982 253 Q CA 2.038 57.851 55.803 0.017 0.000 0.850 253 Q CB -1.165 27.449 28.738 -0.206 0.000 0.901 253 Q HN 0.691 nan 8.270 nan 0.000 0.422 254 F N -0.343 119.464 119.950 -0.239 0.000 2.065 254 F HA -0.276 4.254 4.527 0.006 0.000 0.298 254 F C 1.785 177.289 175.800 -0.494 0.000 1.112 254 F CA 1.708 59.443 58.000 -0.441 0.000 1.212 254 F CB -0.468 38.112 39.000 -0.700 0.000 0.975 254 F HN 0.056 nan 8.300 nan 0.000 0.476 255 W N 0.457 121.522 121.300 -0.391 0.000 2.358 255 W HA -0.127 4.536 4.660 0.006 0.000 0.303 255 W C 2.440 178.737 176.519 -0.370 0.000 1.208 255 W CA 1.110 58.178 57.345 -0.462 0.000 1.274 255 W CB -0.576 28.679 29.460 -0.341 0.000 1.138 255 W HN 0.045 nan 8.180 nan 0.000 0.515 256 I N 0.548 121.021 120.570 -0.161 0.000 2.493 256 I HA -0.266 3.907 4.170 0.006 0.000 0.254 256 I C 0.957 177.009 176.117 -0.108 0.000 1.160 256 I CA 1.362 62.583 61.300 -0.132 0.000 1.445 256 I CB -0.290 37.653 38.000 -0.096 0.000 1.086 256 I HN 0.026 nan 8.210 nan 0.000 0.433 257 N N -0.451 118.150 118.700 -0.164 0.000 2.362 257 N HA 0.008 4.752 4.740 0.006 0.000 0.204 257 N C -0.020 175.369 175.510 -0.202 0.000 1.166 257 N CA -0.103 52.853 53.050 -0.156 0.000 0.831 257 N CB 0.178 38.581 38.487 -0.140 0.000 1.008 257 N HN 0.132 nan 8.380 nan 0.000 0.472 258 T N 1.000 115.430 114.554 -0.206 0.000 2.916 258 T HA -0.068 4.285 4.350 0.006 0.000 0.303 258 T C 0.008 174.627 174.700 -0.135 0.000 1.025 258 T CA 0.019 62.015 62.100 -0.174 0.000 1.142 258 T CB 0.659 69.504 68.868 -0.039 0.000 0.947 258 T HN 0.126 nan 8.240 nan 0.000 0.544 259 D N 2.401 122.713 120.400 -0.148 0.000 2.390 259 D HA 0.011 4.655 4.640 0.006 0.000 0.249 259 D C 0.993 177.206 176.300 -0.145 0.000 1.144 259 D CA -0.479 53.446 54.000 -0.126 0.000 0.880 259 D CB 0.729 41.463 40.800 -0.110 0.000 1.182 259 D HN 0.362 nan 8.370 nan 0.000 0.451 260 D N 3.506 123.843 120.400 -0.104 0.000 2.170 260 D HA -0.225 4.419 4.640 0.006 0.000 0.193 260 D C 1.794 178.022 176.300 -0.121 0.000 1.004 260 D CA 1.309 55.252 54.000 -0.096 0.000 0.860 260 D CB 0.051 40.811 40.800 -0.067 0.000 0.931 260 D HN 0.557 nan 8.370 nan 0.000 0.448 261 R N 0.165 120.591 120.500 -0.123 0.000 2.148 261 R HA -0.084 4.259 4.340 0.006 0.000 0.227 261 R C 1.409 177.591 176.300 -0.197 0.000 1.103 261 R CA 0.931 56.953 56.100 -0.130 0.000 0.983 261 R CB 0.046 30.286 30.300 -0.100 0.000 0.874 261 R HN 0.183 nan 8.270 nan 0.000 0.451 262 D N -0.183 120.044 120.400 -0.288 0.000 2.262 262 D HA -0.056 4.587 4.640 0.006 0.000 0.212 262 D C 1.828 177.770 176.300 -0.597 0.000 0.964 262 D CA 0.352 54.026 54.000 -0.542 0.000 0.875 262 D CB -0.232 40.134 40.800 -0.723 0.000 0.996 262 D HN -0.092 nan 8.370 nan 0.000 0.497 263 V N 1.552 121.252 119.914 -0.357 0.000 2.252 263 V HA -0.281 3.843 4.120 0.006 0.000 0.255 263 V C 2.057 178.081 176.094 -0.117 0.000 1.071 263 V CA 1.544 63.731 62.300 -0.188 0.000 1.050 263 V CB -0.289 31.475 31.823 -0.099 0.000 0.654 263 V HN 0.139 nan 8.190 nan 0.000 0.448 264 I N -0.301 120.184 120.570 -0.143 0.000 2.439 264 I HA -0.152 4.022 4.170 0.006 0.000 0.251 264 I C 2.571 178.563 176.117 -0.208 0.000 1.139 264 I CA 1.950 63.173 61.300 -0.128 0.000 1.438 264 I CB -1.417 36.516 38.000 -0.112 0.000 1.085 264 I HN 0.418 nan 8.210 nan 0.000 0.427 265 R N 0.303 120.639 120.500 -0.274 0.000 2.081 265 R HA -0.218 4.125 4.340 0.006 0.000 0.235 265 R C 2.460 178.489 176.300 -0.452 0.000 1.131 265 R CA 1.652 57.484 56.100 -0.447 0.000 0.960 265 R CB -0.241 29.826 30.300 -0.388 0.000 0.856 265 R HN 0.143 nan 8.270 nan 0.000 0.436 266 Y N 0.913 121.052 120.300 -0.269 0.000 2.181 266 Y HA -0.172 4.382 4.550 0.006 0.000 0.288 266 Y C 2.196 178.086 175.900 -0.016 0.000 1.146 266 Y CA 0.763 58.887 58.100 0.040 0.000 1.164 266 Y CB -0.789 37.891 38.460 0.367 0.000 0.982 266 Y HN 0.085 nan 8.280 nan 0.000 0.515 267 L N -0.234 121.032 121.223 0.071 0.000 2.042 267 L HA -0.259 4.084 4.340 0.006 0.000 0.210 267 L C 2.422 179.231 176.870 -0.101 0.000 1.076 267 L CA 1.516 56.362 54.840 0.010 0.000 0.749 267 L CB -0.452 41.608 42.059 0.001 0.000 0.893 267 L HN 0.146 nan 8.230 nan 0.000 0.432 268 K N -0.864 119.377 120.400 -0.264 0.000 2.057 268 K HA -0.172 4.151 4.320 0.006 0.000 0.206 268 K C 2.073 178.443 176.600 -0.383 0.000 1.050 268 K CA 1.568 57.595 56.287 -0.433 0.000 0.935 268 K CB -0.198 31.867 32.500 -0.726 0.000 0.715 268 K HN 0.309 nan 8.250 nan 0.000 0.439 269 Y N -1.016 118.999 120.300 -0.475 0.000 2.153 269 Y HA -0.155 4.399 4.550 0.006 0.000 0.289 269 Y C 1.826 177.308 175.900 -0.697 0.000 1.127 269 Y CA 0.457 58.125 58.100 -0.720 0.000 1.131 269 Y CB 0.087 37.770 38.460 -1.294 0.000 0.995 269 Y HN -0.025 nan 8.280 nan 0.000 0.505 270 F N -0.722 119.219 119.950 -0.015 0.000 2.746 270 F HA 0.099 4.629 4.527 0.006 0.000 0.297 270 F C 1.088 176.807 175.800 -0.135 0.000 1.113 270 F CA 0.044 57.981 58.000 -0.105 0.000 1.367 270 F CB -0.365 38.529 39.000 -0.177 0.000 1.111 270 F HN -0.179 nan 8.300 nan 0.000 0.590 271 T N -3.815 110.723 114.554 -0.026 0.000 2.940 271 T HA 0.430 4.784 4.350 0.006 0.000 0.288 271 T C -0.028 174.599 174.700 -0.121 0.000 1.045 271 T CA -0.450 61.672 62.100 0.037 0.000 1.018 271 T CB 1.223 70.137 68.868 0.077 0.000 1.151 271 T HN -0.043 nan 8.240 nan 0.000 0.529 272 F N 0.352 120.349 119.950 0.079 0.000 2.639 272 F HA 0.411 4.941 4.527 0.006 0.000 0.300 272 F C 0.688 176.534 175.800 0.077 0.000 1.109 272 F CA -0.771 57.277 58.000 0.080 0.000 1.335 272 F CB 0.021 39.066 39.000 0.076 0.000 1.014 272 F HN 0.191 nan 8.300 nan 0.000 0.537 273 L N 0.445 121.776 121.223 0.179 0.000 2.467 273 L HA 0.113 4.456 4.340 0.006 0.000 0.270 273 L C 1.096 178.049 176.870 0.138 0.000 1.205 273 L CA -0.337 54.586 54.840 0.139 0.000 0.828 273 L CB 0.521 42.648 42.059 0.112 0.000 1.101 273 L HN 0.184 nan 8.230 nan 0.000 0.479 274 S N 1.193 116.954 115.700 0.101 0.000 2.645 274 S HA 0.131 4.605 4.470 0.006 0.000 0.266 274 S C 0.870 175.499 174.600 0.048 0.000 1.258 274 S CA -0.549 57.684 58.200 0.055 0.000 0.990 274 S CB 1.335 64.540 63.200 0.008 0.000 0.967 274 S HN 0.708 nan 8.310 nan 0.000 0.556 275 K N 0.532 120.850 120.400 -0.136 0.000 2.063 275 K HA -0.139 4.185 4.320 0.006 0.000 0.208 275 K C 2.468 178.989 176.600 -0.133 0.000 1.048 275 K CA 1.838 57.893 56.287 -0.387 0.000 0.928 275 K CB -0.919 31.032 32.500 -0.915 0.000 0.713 275 K HN 0.840 nan 8.250 nan 0.000 0.442 276 E N 1.314 121.445 120.200 -0.116 0.000 2.072 276 E HA -0.203 4.151 4.350 0.006 0.000 0.191 276 E C 1.735 178.334 176.600 -0.002 0.000 0.985 276 E CA 1.574 57.939 56.400 -0.059 0.000 0.801 276 E CB -0.562 29.100 29.700 -0.064 0.000 0.750 276 E HN 0.637 nan 8.360 nan 0.000 0.452 277 E N -0.195 120.017 120.200 0.019 0.000 2.051 277 E HA -0.072 4.282 4.350 0.006 0.000 0.192 277 E C 2.256 178.893 176.600 0.062 0.000 0.991 277 E CA 1.158 57.583 56.400 0.042 0.000 0.799 277 E CB -0.282 29.449 29.700 0.052 0.000 0.748 277 E HN 0.583 nan 8.360 nan 0.000 0.449 278 I N 1.427 122.059 120.570 0.103 0.000 2.264 278 I HA -0.289 3.884 4.170 0.006 0.000 0.248 278 I C 2.159 178.332 176.117 0.093 0.000 1.111 278 I CA 1.347 62.718 61.300 0.119 0.000 1.382 278 I CB -0.239 37.885 38.000 0.207 0.000 1.060 278 I HN 0.090 nan 8.210 nan 0.000 0.418 279 E N 0.825 121.082 120.200 0.094 0.000 2.110 279 E HA -0.219 4.135 4.350 0.006 0.000 0.193 279 E C 2.380 179.001 176.600 0.035 0.000 0.988 279 E CA 1.174 57.612 56.400 0.065 0.000 0.804 279 E CB -0.250 29.479 29.700 0.048 0.000 0.745 279 E HN 0.541 nan 8.360 nan 0.000 0.458 280 A N 1.563 124.401 122.820 0.028 0.000 1.869 280 A HA -0.251 4.072 4.320 0.006 0.000 0.218 280 A C 2.225 179.820 177.584 0.019 0.000 1.203 280 A CA 1.584 53.633 52.037 0.020 0.000 0.638 280 A CB -1.012 18.000 19.000 0.020 0.000 0.831 280 A HN 0.188 nan 8.150 nan 0.000 0.450 281 L N -1.038 120.200 121.223 0.025 0.000 2.081 281 L HA -0.265 4.079 4.340 0.006 0.000 0.212 281 L C 2.671 179.547 176.870 0.009 0.000 1.080 281 L CA 1.980 56.832 54.840 0.019 0.000 0.754 281 L CB -0.567 41.506 42.059 0.025 0.000 0.893 281 L HN 0.651 nan 8.230 nan 0.000 0.433 282 E N 0.062 120.269 120.200 0.013 0.000 2.051 282 E HA -0.265 4.089 4.350 0.006 0.000 0.192 282 E C 2.210 178.810 176.600 -0.000 0.000 0.991 282 E CA 1.317 57.718 56.400 0.002 0.000 0.799 282 E CB 0.049 29.756 29.700 0.012 0.000 0.748 282 E HN 0.497 nan 8.360 nan 0.000 0.449 283 Q N 0.281 120.085 119.800 0.005 0.000 2.096 283 Q HA -0.218 4.126 4.340 0.006 0.000 0.204 283 Q C 2.064 178.064 176.000 0.000 0.000 0.982 283 Q CA 1.741 57.545 55.803 0.002 0.000 0.850 283 Q CB -0.104 28.637 28.738 0.004 0.000 0.901 283 Q HN 0.293 nan 8.270 nan 0.000 0.422 284 E N 0.191 120.392 120.200 0.003 0.000 2.268 284 E HA -0.164 4.189 4.350 0.006 0.000 0.195 284 E C 1.651 178.250 176.600 -0.001 0.000 0.995 284 E CA 0.429 56.831 56.400 0.003 0.000 0.836 284 E CB 0.082 29.787 29.700 0.007 0.000 0.763 284 E HN 0.237 nan 8.360 nan 0.000 0.491 285 L N 0.206 121.426 121.223 -0.006 0.000 2.179 285 L HA 0.008 4.352 4.340 0.006 0.000 0.208 285 L C 2.314 179.175 176.870 -0.014 0.000 1.096 285 L CA 2.078 56.910 54.840 -0.013 0.000 0.779 285 L CB -0.720 41.326 42.059 -0.021 0.000 0.922 285 L HN -0.018 nan 8.230 nan 0.000 0.443 286 R N 0.334 120.827 120.500 -0.012 0.000 2.055 286 R HA -0.097 4.247 4.340 0.006 0.000 0.228 286 R C 2.257 178.551 176.300 -0.009 0.000 1.143 286 R CA 1.768 57.861 56.100 -0.012 0.000 0.945 286 R CB -1.937 28.357 30.300 -0.010 0.000 0.841 286 R HN 0.638 nan 8.270 nan 0.000 0.429 287 E N -0.437 119.760 120.200 -0.006 0.000 2.274 287 E HA 0.307 4.660 4.350 0.006 0.000 0.194 287 E C 0.605 177.204 176.600 -0.002 0.000 0.996 287 E CA 0.978 57.376 56.400 -0.003 0.000 0.840 287 E CB 0.061 29.760 29.700 -0.001 0.000 0.772 287 E HN 1.315 nan 8.360 nan 0.000 0.491 288 A N 0.207 123.026 122.820 -0.002 0.000 3.208 288 A HA 0.392 4.715 4.320 0.006 0.000 0.252 288 A C -1.892 175.692 177.584 -0.001 0.000 1.225 288 A CA -0.257 51.780 52.037 -0.000 0.000 0.980 288 A CB 0.808 19.810 19.000 0.003 0.000 1.414 288 A HN 0.252 nan 8.150 nan 0.000 0.721 289 P HA 0.000 nan 4.420 nan 0.000 0.225 289 P C 1.210 178.507 177.300 -0.005 0.000 1.156 289 P CA 1.694 64.789 63.100 -0.008 0.000 0.787 289 P CB 0.214 31.906 31.700 -0.014 0.000 0.802 290 E N 1.020 121.219 120.200 -0.002 0.000 2.268 290 E HA -0.145 4.209 4.350 0.006 0.000 0.195 290 E C 2.230 178.834 176.600 0.007 0.000 0.995 290 E CA 1.908 58.309 56.400 0.001 0.000 0.836 290 E CB -1.434 28.268 29.700 0.003 0.000 0.763 290 E HN 0.434 nan 8.360 nan 0.000 0.491 291 K N 0.339 120.743 120.400 0.007 0.000 2.097 291 K HA -0.022 4.302 4.320 0.006 0.000 0.205 291 K C 1.563 178.172 176.600 0.015 0.000 1.050 291 K CA 0.983 57.277 56.287 0.013 0.000 0.938 291 K CB -0.259 32.248 32.500 0.012 0.000 0.718 291 K HN 0.325 nan 8.250 nan 0.000 0.442 292 R N -1.812 118.693 120.500 0.008 0.000 3.422 292 R HA -0.183 4.161 4.340 0.006 0.000 0.267 292 R C 1.308 177.617 176.300 0.014 0.000 1.074 292 R CA 0.682 56.786 56.100 0.006 0.000 0.718 292 R CB -2.843 27.463 30.300 0.009 0.000 1.157 292 R HN 0.726 nan 8.270 nan 0.000 0.440 293 A N 0.408 123.236 122.820 0.014 0.000 1.872 293 A HA 0.087 4.411 4.320 0.006 0.000 0.214 293 A C 2.283 179.879 177.584 0.020 0.000 1.187 293 A CA 1.661 53.711 52.037 0.022 0.000 0.614 293 A CB -0.349 18.665 19.000 0.023 0.000 0.826 293 A HN 0.577 nan 8.150 nan 0.000 0.442 294 A N -0.512 122.315 122.820 0.012 0.000 1.884 294 A HA -0.317 4.007 4.320 0.006 0.000 0.219 294 A C 2.090 179.683 177.584 0.014 0.000 1.197 294 A CA 2.293 54.337 52.037 0.011 0.000 0.637 294 A CB -0.811 18.188 19.000 -0.001 0.000 0.827 294 A HN 0.554 nan 8.150 nan 0.000 0.450 295 Q N -0.731 119.072 119.800 0.004 0.000 2.135 295 Q HA -0.164 4.180 4.340 0.006 0.000 0.204 295 Q C 2.121 178.111 176.000 -0.017 0.000 0.981 295 Q CA 2.030 57.833 55.803 -0.000 0.000 0.856 295 Q CB -0.234 28.492 28.738 -0.019 0.000 0.902 295 Q HN 0.765 nan 8.270 nan 0.000 0.425 296 K N -0.530 119.871 120.400 0.002 0.000 2.148 296 K HA -0.080 4.244 4.320 0.006 0.000 0.204 296 K C 1.666 178.274 176.600 0.013 0.000 1.050 296 K CA 1.458 57.753 56.287 0.014 0.000 0.942 296 K CB 0.094 32.634 32.500 0.067 0.000 0.724 296 K HN 0.157 nan 8.250 nan 0.000 0.446 297 T N 1.673 116.240 114.554 0.023 0.000 2.812 297 T HA -0.117 4.236 4.350 0.006 0.000 0.264 297 T C 1.564 176.270 174.700 0.010 0.000 1.042 297 T CA 0.958 63.078 62.100 0.034 0.000 1.140 297 T CB -0.177 68.716 68.868 0.042 0.000 0.870 297 T HN 0.124 nan 8.240 nan 0.000 0.445 298 L N 2.087 123.307 121.223 -0.005 0.000 1.970 298 L HA -0.017 4.326 4.340 0.006 0.000 0.212 298 L C 2.674 179.457 176.870 -0.146 0.000 1.071 298 L CA 2.214 57.034 54.840 -0.034 0.000 0.751 298 L CB -1.397 40.696 42.059 0.057 0.000 0.889 298 L HN 0.235 nan 8.230 nan 0.000 0.432 299 A N -0.880 121.850 122.820 -0.149 0.000 1.892 299 A HA -0.279 4.044 4.320 0.006 0.000 0.218 299 A C 2.184 179.656 177.584 -0.187 0.000 1.188 299 A CA 2.170 54.025 52.037 -0.302 0.000 0.631 299 A CB -0.773 17.788 19.000 -0.732 0.000 0.822 299 A HN 0.669 nan 8.150 nan 0.000 0.447 300 E N -0.850 119.329 120.200 -0.035 0.000 2.072 300 E HA -0.136 4.217 4.350 0.006 0.000 0.190 300 E C 2.111 178.781 176.600 0.117 0.000 0.982 300 E CA 0.922 57.422 56.400 0.166 0.000 0.803 300 E CB -0.087 29.725 29.700 0.187 0.000 0.755 300 E HN 0.489 nan 8.360 nan 0.000 0.453 301 E N 0.418 120.648 120.200 0.051 0.000 2.051 301 E HA -0.142 4.212 4.350 0.006 0.000 0.192 301 E C 2.289 178.921 176.600 0.054 0.000 0.991 301 E CA 0.835 57.273 56.400 0.064 0.000 0.799 301 E CB -0.228 29.509 29.700 0.062 0.000 0.748 301 E HN 0.123 nan 8.360 nan 0.000 0.449 302 V N 1.073 120.943 119.914 -0.072 0.000 2.427 302 V HA -0.190 3.934 4.120 0.006 0.000 0.248 302 V C 2.327 178.520 176.094 0.166 0.000 1.051 302 V CA 1.975 64.205 62.300 -0.117 0.000 1.048 302 V CB -0.825 30.532 31.823 -0.777 0.000 0.666 302 V HN 0.248 nan 8.190 nan 0.000 0.456 303 T N -0.140 114.572 114.554 0.264 0.000 2.777 303 T HA -0.158 4.196 4.350 0.006 0.000 0.266 303 T C 1.918 176.766 174.700 0.248 0.000 1.040 303 T CA 1.317 63.683 62.100 0.444 0.000 1.141 303 T CB -0.178 69.043 68.868 0.589 0.000 0.868 303 T HN 0.490 nan 8.240 nan 0.000 0.444 304 K N 0.992 121.503 120.400 0.186 0.000 2.009 304 K HA -0.008 4.316 4.320 0.006 0.000 0.210 304 K C 2.329 178.964 176.600 0.058 0.000 1.049 304 K CA 1.078 57.436 56.287 0.118 0.000 0.929 304 K CB -0.595 31.964 32.500 0.099 0.000 0.714 304 K HN 0.265 nan 8.250 nan 0.000 0.440 305 L N 0.874 122.143 121.223 0.076 0.000 2.013 305 L HA -0.243 4.100 4.340 0.006 0.000 0.212 305 L C 2.474 179.329 176.870 -0.025 0.000 1.073 305 L CA 1.317 56.205 54.840 0.080 0.000 0.753 305 L CB -0.395 41.806 42.059 0.238 0.000 0.890 305 L HN 0.042 nan 8.230 nan 0.000 0.432 306 V N -1.745 118.157 119.914 -0.019 0.000 2.446 306 V HA -0.176 3.947 4.120 0.006 0.000 0.244 306 V C 2.033 177.801 176.094 -0.543 0.000 1.039 306 V CA 1.325 63.457 62.300 -0.280 0.000 1.045 306 V CB -0.429 31.161 31.823 -0.389 0.000 0.681 306 V HN 0.447 nan 8.190 nan 0.000 0.459 307 H N -0.596 118.411 119.070 -0.105 0.000 2.750 307 H HA 0.447 5.006 4.556 0.006 0.000 0.263 307 H C 1.129 176.426 175.328 -0.053 0.000 0.964 307 H CA 0.890 56.883 56.048 -0.092 0.000 1.205 307 H CB 0.846 30.565 29.762 -0.073 0.000 1.454 307 H HN 0.472 nan 8.280 nan 0.000 0.503 308 G N 0.182 109.008 108.800 0.043 0.000 2.663 308 G HA2 -0.179 3.785 3.960 0.006 0.000 0.686 308 G HA3 -0.179 3.785 3.960 0.006 0.000 0.686 308 G C 0.702 175.643 174.900 0.068 0.000 1.288 308 G CA 0.269 45.386 45.100 0.029 0.000 0.836 308 G HN 0.339 nan 8.290 nan 0.000 0.584 309 E N -0.899 119.329 120.200 0.047 0.000 2.152 309 E HA 0.197 4.551 4.350 0.006 0.000 0.192 309 E C 2.638 179.270 176.600 0.053 0.000 0.983 309 E CA 2.475 58.908 56.400 0.055 0.000 0.818 309 E CB -1.039 28.684 29.700 0.039 0.000 0.758 309 E HN 1.990 nan 8.360 nan 0.000 0.467 310 E N 0.367 120.591 120.200 0.040 0.000 2.072 310 E HA 0.202 4.555 4.350 0.006 0.000 0.191 310 E C 2.476 179.099 176.600 0.039 0.000 0.985 310 E CA 1.652 58.072 56.400 0.032 0.000 0.801 310 E CB -0.875 28.837 29.700 0.020 0.000 0.750 310 E HN 0.901 nan 8.360 nan 0.000 0.452 311 A N -0.176 122.677 122.820 0.055 0.000 2.067 311 A HA 0.168 4.491 4.320 0.006 0.000 0.219 311 A C 2.320 179.955 177.584 0.085 0.000 1.158 311 A CA 1.514 53.586 52.037 0.058 0.000 0.661 311 A CB -0.302 18.751 19.000 0.090 0.000 0.801 311 A HN 0.458 nan 8.150 nan 0.000 0.452 312 L N -0.048 121.238 121.223 0.105 0.000 1.988 312 L HA 0.049 4.393 4.340 0.006 0.000 0.207 312 L C 2.068 178.971 176.870 0.055 0.000 1.071 312 L CA 1.918 56.832 54.840 0.123 0.000 0.744 312 L CB -1.624 40.514 42.059 0.133 0.000 0.893 312 L HN 0.561 nan 8.230 nan 0.000 0.433 313 R N 0.000 120.527 120.500 0.044 0.000 2.786 313 R HA 0.000 4.344 4.340 0.006 0.000 0.208 313 R CA 0.000 56.113 56.100 0.021 0.000 0.921 313 R CB 0.000 30.312 30.300 0.020 0.000 0.687 313 R HN 0.000 nan 8.270 nan 0.000 0.535