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 1yon_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITVLGcGA LGQLWLTALC KQGHEVQGWL RVPQPYcSVN LVETDGSIFN DATA SEQUENCE ESLTANDPDF LATSDLLLVT LKAWQVSDAV KSLASTLPVT TPILLIHNGM DATA SEQUENCE GTIEELQNIQ QPLLMGTTTH AARRDGNVII HVANGITHIG PARQQDGDYS DATA SEQUENCE YLADILQTVL PDVAWHNNIR AELWRKLAVN CVINPLTAIW NCPNGELRHH DATA SEQUENCE PQEIMQICEE VAAVIEREGH HTSAEDLRDY VMQVIDATAE NISSMLQDIR DATA SEQUENCE ALRHTEIDYI NGFLLRRARA HGIAVPENTR LFEMVKRKES EY 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 0.000 176.426 176.300 0.210 0.000 1.140 1 M CA 0.000 55.458 55.300 0.263 0.000 0.988 1 M CB 0.000 32.699 32.600 0.165 0.000 1.302 2 K N 4.053 124.515 120.400 0.102 0.000 2.253 2 K HA 0.700 5.094 4.320 0.124 0.000 0.277 2 K C -1.789 174.890 176.600 0.132 0.000 1.053 2 K CA -0.314 56.015 56.287 0.070 0.000 0.892 2 K CB 0.647 33.060 32.500 -0.145 0.000 1.102 2 K HN 0.627 nan 8.250 nan 0.000 0.469 3 I N 2.884 123.615 120.570 0.268 0.000 2.509 3 I HA 0.192 4.437 4.170 0.124 0.000 0.293 3 I C -0.322 176.006 176.117 0.351 0.000 1.020 3 I CA -0.826 60.608 61.300 0.223 0.000 1.088 3 I CB 2.408 40.477 38.000 0.114 0.000 1.267 3 I HN 0.474 nan 8.210 nan 0.000 0.430 4 T N 5.322 120.036 114.554 0.267 0.000 2.744 4 T HA 0.357 4.782 4.350 0.124 0.000 0.291 4 T C -0.159 174.600 174.700 0.099 0.000 0.957 4 T CA -0.389 61.835 62.100 0.206 0.000 1.002 4 T CB 1.032 70.043 68.868 0.238 0.000 0.919 4 T HN 0.184 nan 8.240 nan 0.000 0.468 5 V N 5.445 125.411 119.914 0.087 0.000 2.348 5 V HA 0.293 4.487 4.120 0.124 0.000 0.270 5 V C 0.019 176.163 176.094 0.084 0.000 1.037 5 V CA -0.861 61.469 62.300 0.050 0.000 0.872 5 V CB 0.901 32.759 31.823 0.059 0.000 1.002 5 V HN 0.649 nan 8.190 nan 0.000 0.464 6 L N 5.654 126.905 121.223 0.047 0.000 2.278 6 L HA 0.799 5.213 4.340 0.124 0.000 0.287 6 L C 0.500 177.385 176.870 0.025 0.000 1.072 6 L CA 0.854 55.737 54.840 0.071 0.000 0.819 6 L CB 0.296 42.341 42.059 -0.024 0.000 1.176 6 L HN 0.946 nan 8.230 nan 0.000 0.435 7 G N 3.458 112.287 108.800 0.048 0.000 3.434 7 G HA2 -0.144 3.891 3.960 0.124 0.000 0.686 7 G HA3 -0.144 3.891 3.960 0.124 0.000 0.686 7 G C -0.227 174.690 174.900 0.028 0.000 1.099 7 G CA -0.428 44.677 45.100 0.008 0.000 0.931 7 G HN 0.797 nan 8.290 nan 0.000 0.520 8 c N 3.436 122.047 118.600 0.019 0.000 2.638 8 c HA 0.642 5.287 4.570 0.124 0.000 0.282 8 c C 1.856 175.963 174.090 0.027 0.000 1.473 8 c CA 0.143 56.490 56.329 0.030 0.000 1.781 8 c CB -0.801 41.722 42.510 0.022 0.000 2.780 8 c HN 1.170 nan 8.230 nan 0.000 0.531 9 G N 0.445 109.257 108.800 0.021 0.000 2.504 9 G HA2 0.447 4.482 3.960 0.124 0.000 0.257 9 G HA3 0.447 4.482 3.960 0.124 0.000 0.257 9 G C 1.263 176.184 174.900 0.035 0.000 1.451 9 G CA 0.559 45.672 45.100 0.022 0.000 1.059 9 G HN 0.395 nan 8.290 nan 0.000 0.550 10 A N -0.987 121.854 122.820 0.035 0.000 1.858 10 A HA -0.007 4.388 4.320 0.124 0.000 0.216 10 A C 2.375 179.982 177.584 0.039 0.000 1.190 10 A CA 2.008 54.066 52.037 0.036 0.000 0.617 10 A CB -0.779 18.244 19.000 0.038 0.000 0.827 10 A HN 0.659 nan 8.150 nan 0.000 0.443 11 L N 0.180 121.442 121.223 0.066 0.000 2.046 11 L HA -0.008 4.407 4.340 0.124 0.000 0.208 11 L C 2.394 179.375 176.870 0.185 0.000 1.077 11 L CA 2.350 57.262 54.840 0.120 0.000 0.747 11 L CB -1.115 41.040 42.059 0.160 0.000 0.896 11 L HN 0.315 nan 8.230 nan 0.000 0.432 12 G N -1.410 107.472 108.800 0.137 0.000 2.440 12 G HA2 -0.283 3.752 3.960 0.124 0.000 0.218 12 G HA3 -0.283 3.752 3.960 0.124 0.000 0.218 12 G C 1.474 176.446 174.900 0.121 0.000 1.154 12 G CA 0.792 45.977 45.100 0.142 0.000 0.767 12 G HN 0.549 nan 8.290 nan 0.000 0.552 13 Q N -0.714 119.126 119.800 0.067 0.000 2.172 13 Q HA 0.038 4.453 4.340 0.124 0.000 0.200 13 Q C 2.447 178.425 176.000 -0.038 0.000 0.964 13 Q CA 0.672 56.499 55.803 0.040 0.000 0.855 13 Q CB -0.193 28.572 28.738 0.046 0.000 0.918 13 Q HN 0.424 nan 8.270 nan 0.000 0.444 14 L N -0.288 120.880 121.223 -0.092 0.000 1.989 14 L HA -0.163 4.252 4.340 0.124 0.000 0.211 14 L C 1.648 178.304 176.870 -0.356 0.000 1.071 14 L CA 1.933 56.588 54.840 -0.309 0.000 0.749 14 L CB -0.645 41.162 42.059 -0.420 0.000 0.890 14 L HN 0.249 nan 8.230 nan 0.000 0.431 15 W N -0.503 120.709 121.300 -0.146 0.000 2.358 15 W HA -0.139 4.581 4.660 0.101 0.000 0.303 15 W C 2.486 178.937 176.519 -0.114 0.000 1.208 15 W CA 1.161 58.432 57.345 -0.122 0.000 1.274 15 W CB -0.358 29.058 29.460 -0.072 0.000 1.138 15 W HN 0.109 nan 8.180 nan 0.000 0.515 16 L N -0.562 120.738 121.223 0.129 0.000 2.046 16 L HA -0.234 4.180 4.340 0.124 0.000 0.208 16 L C 2.378 179.191 176.870 -0.095 0.000 1.077 16 L CA 1.538 56.415 54.840 0.062 0.000 0.747 16 L CB -1.170 40.939 42.059 0.083 0.000 0.896 16 L HN -0.048 nan 8.230 nan 0.000 0.432 17 T N -0.322 114.076 114.554 -0.259 0.000 2.701 17 T HA -0.164 4.260 4.350 0.124 0.000 0.263 17 T C 2.006 176.377 174.700 -0.548 0.000 1.040 17 T CA 1.347 63.029 62.100 -0.696 0.000 1.147 17 T CB -0.279 68.227 68.868 -0.603 0.000 0.865 17 T HN 0.442 nan 8.240 nan 0.000 0.426 18 A N 1.131 123.739 122.820 -0.354 0.000 1.908 18 A HA -0.016 4.378 4.320 0.124 0.000 0.218 18 A C 2.323 179.854 177.584 -0.088 0.000 1.181 18 A CA 1.297 53.180 52.037 -0.257 0.000 0.627 18 A CB -0.928 17.872 19.000 -0.335 0.000 0.818 18 A HN 0.461 nan 8.150 nan 0.000 0.445 19 L N -0.903 120.324 121.223 0.007 0.000 2.017 19 L HA -0.268 4.146 4.340 0.124 0.000 0.208 19 L C 2.769 179.720 176.870 0.135 0.000 1.073 19 L CA 1.524 56.453 54.840 0.148 0.000 0.745 19 L CB -0.759 41.401 42.059 0.168 0.000 0.894 19 L HN 0.484 nan 8.230 nan 0.000 0.432 20 C N -0.049 119.263 119.300 0.020 0.000 2.403 20 C HA -0.187 4.347 4.460 0.124 0.000 0.277 20 C C 2.716 177.715 174.990 0.014 0.000 1.248 20 C CA 0.868 59.910 59.018 0.039 0.000 1.762 20 C CB -0.831 26.935 27.740 0.043 0.000 2.014 20 C HN 0.412 nan 8.230 nan 0.000 0.486 21 K N -0.030 120.320 120.400 -0.083 0.000 2.362 21 K HA -0.085 4.310 4.320 0.124 0.000 0.200 21 K C 1.630 178.229 176.600 -0.001 0.000 1.046 21 K CA 0.813 57.073 56.287 -0.044 0.000 0.952 21 K CB -0.027 32.408 32.500 -0.108 0.000 0.753 21 K HN 0.524 nan 8.250 nan 0.000 0.466 22 Q N -0.806 119.011 119.800 0.027 0.000 2.219 22 Q HA 0.128 4.543 4.340 0.124 0.000 0.209 22 Q C 0.759 176.677 176.000 -0.137 0.000 0.854 22 Q CA 0.399 56.204 55.803 0.003 0.000 0.960 22 Q CB 1.474 30.282 28.738 0.117 0.000 1.116 22 Q HN 0.447 nan 8.270 nan 0.000 0.500 23 G N 1.285 110.043 108.800 -0.071 0.000 2.143 23 G HA2 -0.225 3.809 3.960 0.124 0.000 0.249 23 G HA3 -0.225 3.809 3.960 0.124 0.000 0.249 23 G C 0.036 174.849 174.900 -0.145 0.000 0.981 23 G CA -0.076 44.966 45.100 -0.095 0.000 0.665 23 G HN 0.418 nan 8.290 nan 0.000 0.528 24 H N 0.644 119.758 119.070 0.073 0.000 2.732 24 H HA 0.286 4.917 4.556 0.124 0.000 0.351 24 H C 0.559 175.961 175.328 0.123 0.000 1.090 24 H CA 0.293 56.396 56.048 0.092 0.000 1.431 24 H CB 0.997 30.818 29.762 0.097 0.000 1.447 24 H HN 0.502 nan 8.280 nan 0.000 0.582 25 E N 2.794 123.147 120.200 0.256 0.000 2.223 25 E HA 0.282 4.707 4.350 0.124 0.000 0.282 25 E C -0.658 176.201 176.600 0.432 0.000 1.046 25 E CA -0.562 56.010 56.400 0.286 0.000 0.857 25 E CB 0.446 30.271 29.700 0.209 0.000 1.055 25 E HN 0.420 nan 8.360 nan 0.000 0.409 26 V N 1.505 121.651 119.914 0.386 0.000 3.040 26 V HA 0.651 4.845 4.120 0.124 0.000 0.312 26 V C -0.937 175.098 176.094 -0.099 0.000 1.115 26 V CA -0.889 61.572 62.300 0.268 0.000 0.998 26 V CB 1.665 33.587 31.823 0.164 0.000 1.042 26 V HN 0.808 nan 8.190 nan 0.000 0.433 27 Q N 1.624 121.235 119.800 -0.316 0.000 2.501 27 Q HA 0.814 5.229 4.340 0.124 0.000 0.288 27 Q C -0.403 175.512 176.000 -0.142 0.000 1.051 27 Q CA -0.533 55.005 55.803 -0.441 0.000 0.788 27 Q CB 2.119 30.266 28.738 -0.985 0.000 1.469 27 Q HN 1.282 nan 8.270 nan 0.000 0.416 28 G N 0.305 109.045 108.800 -0.100 0.000 2.437 28 G HA2 0.471 4.505 3.960 0.124 0.000 0.319 28 G HA3 0.471 4.505 3.960 0.124 0.000 0.319 28 G C -1.800 173.116 174.900 0.026 0.000 1.158 28 G CA -0.566 44.529 45.100 -0.008 0.000 0.899 28 G HN 0.498 nan 8.290 nan 0.000 0.502 29 W N 2.190 123.450 121.300 -0.066 0.000 2.715 29 W HA 0.556 5.289 4.660 0.122 0.000 0.331 29 W C -1.674 174.808 176.519 -0.062 0.000 1.031 29 W CA -0.764 56.544 57.345 -0.062 0.000 1.237 29 W CB 1.590 31.018 29.460 -0.054 0.000 1.378 29 W HN 0.244 nan 8.180 nan 0.000 0.454 30 L N 6.444 127.556 121.223 -0.184 0.000 2.296 30 L HA 0.399 4.814 4.340 0.124 0.000 0.286 30 L C 1.747 178.628 176.870 0.018 0.000 1.023 30 L CA -0.625 54.171 54.840 -0.072 0.000 0.812 30 L CB 1.795 43.757 42.059 -0.161 0.000 1.223 30 L HN 0.439 nan 8.230 nan 0.000 0.421 31 R N 1.603 122.144 120.500 0.068 0.000 2.083 31 R HA -0.062 4.352 4.340 0.124 0.000 0.237 31 R C 0.129 176.447 176.300 0.029 0.000 1.137 31 R CA 1.101 57.244 56.100 0.073 0.000 0.951 31 R CB -0.065 30.238 30.300 0.004 0.000 0.851 31 R HN 0.361 nan 8.270 nan 0.000 0.434 32 V N 3.687 123.591 119.914 -0.017 0.000 2.320 32 V HA 0.172 4.367 4.120 0.124 0.000 0.265 32 V C -2.171 173.869 176.094 -0.089 0.000 1.048 32 V CA -1.749 60.529 62.300 -0.038 0.000 0.865 32 V CB 0.931 32.733 31.823 -0.034 0.000 1.043 32 V HN 0.075 nan 8.190 nan 0.000 0.474 33 P HA 0.167 nan 4.420 nan 0.000 0.265 33 P C -0.399 176.789 177.300 -0.186 0.000 1.193 33 P CA 0.140 63.126 63.100 -0.190 0.000 0.765 33 P CB 0.474 32.067 31.700 -0.179 0.000 0.823 34 Q N 3.474 123.130 119.800 -0.240 0.000 2.451 34 Q HA 0.298 4.713 4.340 0.124 0.000 0.281 34 Q C -1.714 174.102 176.000 -0.307 0.000 1.099 34 Q CA -1.996 53.641 55.803 -0.276 0.000 0.806 34 Q CB 1.129 29.674 28.738 -0.322 0.000 1.419 34 Q HN 0.241 nan 8.270 nan 0.000 0.427 35 P HA -0.097 nan 4.420 nan 0.000 0.222 35 P C -0.325 176.896 177.300 -0.132 0.000 1.147 35 P CA 1.490 64.463 63.100 -0.211 0.000 0.790 35 P CB 0.214 31.832 31.700 -0.137 0.000 0.780 36 Y N -3.081 117.151 120.300 -0.112 0.000 2.705 36 Y HA 0.565 5.189 4.550 0.123 0.000 0.332 36 Y C -1.306 174.533 175.900 -0.101 0.000 1.221 36 Y CA -2.141 55.893 58.100 -0.110 0.000 1.059 36 Y CB 0.161 38.572 38.460 -0.081 0.000 1.298 36 Y HN -0.213 nan 8.280 nan 0.000 0.459 37 c N 2.392 121.114 118.600 0.203 0.000 2.264 37 c HA 0.754 5.399 4.570 0.124 0.000 0.324 37 c C -0.377 173.832 174.090 0.198 0.000 1.267 37 c CA -0.182 56.215 56.329 0.113 0.000 1.618 37 c CB -0.875 41.653 42.510 0.030 0.000 2.278 37 c HN 0.736 nan 8.230 nan 0.000 0.499 38 S N 4.289 120.107 115.700 0.196 0.000 2.474 38 S HA 0.460 5.005 4.470 0.124 0.000 0.276 38 S C -0.249 174.411 174.600 0.099 0.000 1.227 38 S CA -0.379 57.914 58.200 0.155 0.000 1.050 38 S CB 0.890 64.185 63.200 0.157 0.000 0.939 38 S HN 0.681 nan 8.310 nan 0.000 0.490 39 V N 4.254 124.223 119.914 0.091 0.000 2.448 39 V HA 0.536 4.731 4.120 0.124 0.000 0.295 39 V C -0.281 175.877 176.094 0.107 0.000 1.025 39 V CA -0.753 61.627 62.300 0.133 0.000 0.859 39 V CB 1.674 33.648 31.823 0.251 0.000 0.988 39 V HN 0.822 nan 8.190 nan 0.000 0.431 40 N N 4.250 123.013 118.700 0.106 0.000 2.653 40 N HA 0.442 5.256 4.740 0.124 0.000 0.261 40 N C -1.664 173.899 175.510 0.087 0.000 1.216 40 N CA -0.185 52.910 53.050 0.076 0.000 0.784 40 N CB 1.303 39.812 38.487 0.038 0.000 1.327 40 N HN 0.689 nan 8.380 nan 0.000 0.539 41 L N 2.576 123.875 121.223 0.127 0.000 2.410 41 L HA 0.697 5.112 4.340 0.124 0.000 0.270 41 L C -1.247 175.679 176.870 0.093 0.000 0.983 41 L CA -0.730 54.167 54.840 0.095 0.000 0.822 41 L CB 1.877 43.976 42.059 0.068 0.000 1.285 41 L HN 0.098 nan 8.230 nan 0.000 0.409 42 V N 4.549 124.503 119.914 0.067 0.000 2.347 42 V HA 0.425 4.620 4.120 0.124 0.000 0.280 42 V C 0.259 176.394 176.094 0.069 0.000 1.021 42 V CA -0.724 61.613 62.300 0.061 0.000 0.847 42 V CB 1.066 32.916 31.823 0.044 0.000 0.990 42 V HN 0.693 nan 8.190 nan 0.000 0.444 43 E N 2.291 122.531 120.200 0.067 0.000 2.376 43 E HA 0.141 4.565 4.350 0.124 0.000 0.254 43 E C 1.452 178.084 176.600 0.053 0.000 1.213 43 E CA 0.494 56.945 56.400 0.085 0.000 0.945 43 E CB 1.174 30.910 29.700 0.061 0.000 1.057 43 E HN 0.845 nan 8.360 nan 0.000 0.479 44 T N -1.696 112.877 114.554 0.033 0.000 2.881 44 T HA -0.190 4.234 4.350 0.124 0.000 0.270 44 T C 0.896 175.586 174.700 -0.017 0.000 1.068 44 T CA 1.402 63.475 62.100 -0.046 0.000 1.131 44 T CB -0.120 68.680 68.868 -0.113 0.000 0.871 44 T HN 0.408 nan 8.240 nan 0.000 0.479 45 D N 1.040 121.442 120.400 0.004 0.000 2.319 45 D HA 0.233 4.948 4.640 0.124 0.000 0.230 45 D C 1.638 177.945 176.300 0.011 0.000 1.094 45 D CA 0.440 54.444 54.000 0.006 0.000 0.856 45 D CB -0.775 40.032 40.800 0.011 0.000 0.915 45 D HN 0.581 nan 8.370 nan 0.000 0.517 46 G N 0.403 109.211 108.800 0.015 0.000 2.234 46 G HA2 -0.334 3.700 3.960 0.124 0.000 0.260 46 G HA3 -0.334 3.700 3.960 0.124 0.000 0.260 46 G C 0.493 175.408 174.900 0.026 0.000 0.987 46 G CA 0.602 45.712 45.100 0.018 0.000 0.625 46 G HN 0.904 nan 8.290 nan 0.000 0.532 47 S N 0.127 115.846 115.700 0.032 0.000 2.573 47 S HA 0.593 5.138 4.470 0.124 0.000 0.277 47 S C 0.327 174.963 174.600 0.060 0.000 1.346 47 S CA -0.125 58.101 58.200 0.043 0.000 1.034 47 S CB 1.232 64.460 63.200 0.048 0.000 0.879 47 S HN 0.661 nan 8.310 nan 0.000 0.528 48 I N 2.059 122.669 120.570 0.065 0.000 2.474 48 I HA 0.444 4.688 4.170 0.124 0.000 0.294 48 I C -0.987 175.207 176.117 0.129 0.000 1.005 48 I CA -0.679 60.667 61.300 0.078 0.000 1.113 48 I CB 1.694 39.715 38.000 0.036 0.000 1.289 48 I HN 0.725 nan 8.210 nan 0.000 0.436 49 F N 6.944 126.887 119.950 -0.011 0.000 2.445 49 F HA 0.401 5.009 4.527 0.134 0.000 0.348 49 F C -0.493 175.299 175.800 -0.015 0.000 1.125 49 F CA -0.348 57.643 58.000 -0.014 0.000 0.983 49 F CB 0.847 39.836 39.000 -0.019 0.000 1.198 49 F HN 0.420 nan 8.300 nan 0.000 0.436 50 N N 5.542 124.013 118.700 -0.382 0.000 2.491 50 N HA 0.262 5.076 4.740 0.124 0.000 0.274 50 N C -1.730 173.523 175.510 -0.429 0.000 1.023 50 N CA -0.187 52.700 53.050 -0.271 0.000 0.902 50 N CB 0.997 39.401 38.487 -0.139 0.000 1.267 50 N HN 0.559 nan 8.380 nan 0.000 0.503 51 E N 1.275 121.260 120.200 -0.357 0.000 2.335 51 E HA 0.254 4.678 4.350 0.124 0.000 0.280 51 E C -1.463 175.042 176.600 -0.158 0.000 0.918 51 E CA -0.483 55.717 56.400 -0.334 0.000 0.765 51 E CB 2.215 31.623 29.700 -0.487 0.000 1.218 51 E HN 0.400 nan 8.360 nan 0.000 0.425 52 S N 2.753 118.337 115.700 -0.194 0.000 2.429 52 S HA 0.575 5.120 4.470 0.124 0.000 0.302 52 S C -0.007 174.520 174.600 -0.122 0.000 1.115 52 S CA -0.504 57.567 58.200 -0.216 0.000 1.095 52 S CB 0.417 63.278 63.200 -0.566 0.000 0.987 52 S HN 0.252 nan 8.310 nan 0.000 0.474 53 L N 1.927 123.141 121.223 -0.014 0.000 2.319 53 L HA 0.491 4.906 4.340 0.124 0.000 0.267 53 L C 0.562 177.430 176.870 -0.002 0.000 1.011 53 L CA -0.928 53.912 54.840 0.000 0.000 0.818 53 L CB 1.675 43.756 42.059 0.036 0.000 1.316 53 L HN 0.448 nan 8.230 nan 0.000 0.432 54 T N 1.647 116.167 114.554 -0.057 0.000 2.946 54 T HA 0.320 4.745 4.350 0.124 0.000 0.311 54 T C -0.018 174.590 174.700 -0.153 0.000 1.063 54 T CA -0.101 61.938 62.100 -0.102 0.000 1.139 54 T CB 0.668 69.431 68.868 -0.176 0.000 0.994 54 T HN 0.636 nan 8.240 nan 0.000 0.547 55 A N 2.985 125.706 122.820 -0.165 0.000 2.414 55 A HA 0.682 5.077 4.320 0.124 0.000 0.306 55 A C 0.385 177.714 177.584 -0.426 0.000 1.054 55 A CA -1.029 50.845 52.037 -0.272 0.000 0.724 55 A CB 0.678 19.533 19.000 -0.241 0.000 1.267 55 A HN 0.788 nan 8.150 nan 0.000 0.418 56 N N 0.439 118.690 118.700 -0.749 0.000 2.747 56 N HA -0.144 4.671 4.740 0.124 0.000 0.249 56 N C -0.781 174.306 175.510 -0.706 0.000 1.107 56 N CA 1.415 53.580 53.050 -1.476 0.000 0.707 56 N CB -0.718 37.049 38.487 -1.201 0.000 1.054 56 N HN 0.767 nan 8.380 nan 0.000 0.555 57 D N 0.113 120.365 120.400 -0.246 0.000 2.339 57 D HA 0.141 4.855 4.640 0.124 0.000 0.241 57 D C -1.220 175.281 176.300 0.335 0.000 1.183 57 D CA -2.067 51.962 54.000 0.049 0.000 0.859 57 D CB 1.095 41.942 40.800 0.079 0.000 1.067 57 D HN 0.121 nan 8.370 nan 0.000 0.484 58 P HA -0.063 nan 4.420 nan 0.000 0.222 58 P C 0.580 178.028 177.300 0.247 0.000 1.153 58 P CA 0.625 63.945 63.100 0.366 0.000 0.798 58 P CB 0.689 32.554 31.700 0.274 0.000 0.796 59 D N -0.707 119.818 120.400 0.208 0.000 2.149 59 D HA -0.120 4.594 4.640 0.124 0.000 0.201 59 D C 1.816 178.228 176.300 0.186 0.000 0.972 59 D CA 0.798 54.892 54.000 0.157 0.000 0.835 59 D CB -0.617 40.255 40.800 0.121 0.000 0.966 59 D HN 0.114 nan 8.370 nan 0.000 0.476 60 F N 1.859 121.872 119.950 0.105 0.000 2.102 60 F HA -0.159 4.440 4.527 0.122 0.000 0.298 60 F C 2.180 178.045 175.800 0.108 0.000 1.105 60 F CA 0.702 58.764 58.000 0.104 0.000 1.239 60 F CB -0.334 38.737 39.000 0.119 0.000 0.991 60 F HN -0.142 nan 8.300 nan 0.000 0.474 61 L N 0.982 122.489 121.223 0.473 0.000 2.012 61 L HA -0.103 4.311 4.340 0.124 0.000 0.210 61 L C 2.347 179.282 176.870 0.108 0.000 1.073 61 L CA 2.286 57.289 54.840 0.272 0.000 0.748 61 L CB -1.445 40.706 42.059 0.153 0.000 0.891 61 L HN 0.122 nan 8.230 nan 0.000 0.431 62 A N -1.770 121.104 122.820 0.090 0.000 2.121 62 A HA -0.106 4.289 4.320 0.124 0.000 0.218 62 A C 1.825 179.412 177.584 0.004 0.000 1.154 62 A CA 1.690 53.747 52.037 0.033 0.000 0.679 62 A CB -1.041 17.983 19.000 0.040 0.000 0.795 62 A HN 0.641 nan 8.150 nan 0.000 0.458 63 T N -3.656 110.887 114.554 -0.019 0.000 3.200 63 T HA 0.365 4.790 4.350 0.124 0.000 0.284 63 T C 0.272 174.907 174.700 -0.108 0.000 1.009 63 T CA 0.034 62.092 62.100 -0.071 0.000 0.907 63 T CB 0.014 68.818 68.868 -0.107 0.000 1.120 63 T HN 0.051 nan 8.240 nan 0.000 0.534 64 S N 2.080 117.748 115.700 -0.053 0.000 2.584 64 S HA 0.232 4.776 4.470 0.124 0.000 0.273 64 S C 0.623 175.221 174.600 -0.003 0.000 1.311 64 S CA -0.636 57.548 58.200 -0.026 0.000 1.034 64 S CB 0.867 64.122 63.200 0.092 0.000 0.939 64 S HN 0.335 nan 8.310 nan 0.000 0.513 65 D N 0.599 121.007 120.400 0.013 0.000 2.323 65 D HA 0.130 4.845 4.640 0.124 0.000 0.209 65 D C -0.030 176.302 176.300 0.052 0.000 0.973 65 D CA 0.556 54.582 54.000 0.044 0.000 0.874 65 D CB 0.142 40.982 40.800 0.067 0.000 0.930 65 D HN 0.185 nan 8.370 nan 0.000 0.521 66 L N 0.544 121.785 121.223 0.029 0.000 2.549 66 L HA 0.336 4.750 4.340 0.124 0.000 0.259 66 L C -2.082 174.780 176.870 -0.013 0.000 0.934 66 L CA -0.920 53.915 54.840 -0.009 0.000 0.865 66 L CB 2.239 44.278 42.059 -0.034 0.000 1.352 66 L HN -0.265 nan 8.230 nan 0.000 0.410 67 L N 5.217 126.408 121.223 -0.053 0.000 2.262 67 L HA 0.615 5.030 4.340 0.124 0.000 0.288 67 L C -1.374 175.430 176.870 -0.110 0.000 1.035 67 L CA -0.247 54.551 54.840 -0.070 0.000 0.820 67 L CB 1.168 43.166 42.059 -0.102 0.000 1.204 67 L HN 0.690 nan 8.230 nan 0.000 0.424 68 L N 6.816 127.970 121.223 -0.114 0.000 2.265 68 L HA 0.575 4.989 4.340 0.124 0.000 0.289 68 L C -0.979 175.803 176.870 -0.147 0.000 1.033 68 L CA -0.143 54.585 54.840 -0.185 0.000 0.814 68 L CB 1.485 43.391 42.059 -0.256 0.000 1.203 68 L HN 0.373 nan 8.230 nan 0.000 0.423 69 V N 4.391 124.215 119.914 -0.150 0.000 2.357 69 V HA 0.437 4.632 4.120 0.124 0.000 0.284 69 V C 0.702 176.738 176.094 -0.096 0.000 1.018 69 V CA 0.099 62.329 62.300 -0.116 0.000 0.841 69 V CB 1.189 32.939 31.823 -0.121 0.000 0.991 69 V HN 0.873 nan 8.190 nan 0.000 0.437 70 T N 1.769 116.279 114.554 -0.072 0.000 3.288 70 T HA 0.433 4.858 4.350 0.124 0.000 0.293 70 T C 0.148 174.813 174.700 -0.058 0.000 1.008 70 T CA -0.244 61.837 62.100 -0.031 0.000 0.929 70 T CB -0.246 68.638 68.868 0.027 0.000 1.152 70 T HN 0.256 nan 8.240 nan 0.000 0.517 71 L N 1.597 122.741 121.223 -0.132 0.000 2.464 71 L HA 0.371 4.786 4.340 0.124 0.000 0.264 71 L C 0.852 177.554 176.870 -0.281 0.000 1.199 71 L CA -0.792 53.915 54.840 -0.222 0.000 0.818 71 L CB 0.470 42.351 42.059 -0.296 0.000 1.102 71 L HN 0.083 nan 8.230 nan 0.000 0.473 72 K N 0.863 121.046 120.400 -0.362 0.000 2.319 72 K HA 0.086 4.480 4.320 0.124 0.000 0.265 72 K C 0.924 177.162 176.600 -0.602 0.000 1.000 72 K CA 0.234 56.288 56.287 -0.389 0.000 0.943 72 K CB 0.783 33.047 32.500 -0.393 0.000 0.950 72 K HN 0.744 nan 8.250 nan 0.000 0.485 73 A N 3.782 126.317 122.820 -0.474 0.000 1.892 73 A HA -0.167 4.228 4.320 0.124 0.000 0.218 73 A C 1.805 178.832 177.584 -0.928 0.000 1.188 73 A CA 1.756 53.336 52.037 -0.762 0.000 0.631 73 A CB -0.809 17.912 19.000 -0.466 0.000 0.822 73 A HN 0.999 nan 8.150 nan 0.000 0.447 74 W N -0.481 120.462 121.300 -0.594 0.000 2.525 74 W HA -0.054 4.682 4.660 0.126 0.000 0.259 74 W C 1.163 177.556 176.519 -0.210 0.000 1.253 74 W CA 0.950 58.081 57.345 -0.357 0.000 1.262 74 W CB -0.739 28.808 29.460 0.145 0.000 1.122 74 W HN 0.461 nan 8.180 nan 0.000 0.607 75 Q N 0.767 120.127 119.800 -0.734 0.000 2.402 75 Q HA -0.024 4.390 4.340 0.124 0.000 0.206 75 Q C 2.451 178.226 176.000 -0.376 0.000 0.919 75 Q CA 0.516 55.967 55.803 -0.586 0.000 0.923 75 Q CB 0.218 28.467 28.738 -0.814 0.000 1.048 75 Q HN 0.088 nan 8.270 nan 0.000 0.515 76 V N 0.233 119.885 119.914 -0.437 0.000 2.237 76 V HA -0.272 3.923 4.120 0.124 0.000 0.245 76 V C 1.992 177.946 176.094 -0.233 0.000 1.046 76 V CA 2.220 64.302 62.300 -0.365 0.000 1.007 76 V CB -0.401 31.110 31.823 -0.521 0.000 0.638 76 V HN 0.296 nan 8.190 nan 0.000 0.445 77 S N -0.484 115.105 115.700 -0.184 0.000 2.387 77 S HA -0.160 4.385 4.470 0.124 0.000 0.226 77 S C 1.707 176.265 174.600 -0.069 0.000 1.026 77 S CA 1.179 59.320 58.200 -0.098 0.000 0.972 77 S CB -0.355 62.822 63.200 -0.037 0.000 0.814 77 S HN 0.592 nan 8.310 nan 0.000 0.477 78 D N 2.041 122.408 120.400 -0.055 0.000 2.117 78 D HA 0.007 4.722 4.640 0.124 0.000 0.197 78 D C 2.140 178.402 176.300 -0.063 0.000 0.987 78 D CA 1.230 55.208 54.000 -0.036 0.000 0.829 78 D CB -0.390 40.405 40.800 -0.007 0.000 0.961 78 D HN 0.394 nan 8.370 nan 0.000 0.460 79 A N 0.577 123.340 122.820 -0.096 0.000 1.898 79 A HA -0.099 4.295 4.320 0.124 0.000 0.216 79 A C 2.528 180.023 177.584 -0.149 0.000 1.181 79 A CA 1.008 52.980 52.037 -0.108 0.000 0.620 79 A CB -0.624 18.305 19.000 -0.119 0.000 0.819 79 A HN 0.136 nan 8.150 nan 0.000 0.442 80 V N 0.044 119.869 119.914 -0.148 0.000 2.358 80 V HA -0.238 3.957 4.120 0.124 0.000 0.246 80 V C 2.395 178.409 176.094 -0.133 0.000 1.047 80 V CA 2.304 64.510 62.300 -0.157 0.000 1.035 80 V CB -0.645 31.096 31.823 -0.136 0.000 0.658 80 V HN 0.538 nan 8.190 nan 0.000 0.452 81 K N 0.944 121.286 120.400 -0.095 0.000 2.147 81 K HA -0.149 4.246 4.320 0.124 0.000 0.205 81 K C 2.296 178.849 176.600 -0.078 0.000 1.049 81 K CA 1.627 57.871 56.287 -0.072 0.000 0.936 81 K CB -0.340 32.134 32.500 -0.043 0.000 0.722 81 K HN 0.617 nan 8.250 nan 0.000 0.446 82 S N 0.468 116.115 115.700 -0.087 0.000 2.481 82 S HA -0.028 4.517 4.470 0.124 0.000 0.231 82 S C 1.691 176.213 174.600 -0.130 0.000 0.996 82 S CA 0.689 58.841 58.200 -0.079 0.000 0.942 82 S CB -0.139 63.029 63.200 -0.052 0.000 0.768 82 S HN 0.218 nan 8.310 nan 0.000 0.520 83 L N 0.194 121.294 121.223 -0.205 0.000 2.556 83 L HA 0.408 4.823 4.340 0.124 0.000 0.226 83 L C 2.801 179.551 176.870 -0.200 0.000 1.089 83 L CA 0.562 55.226 54.840 -0.292 0.000 0.864 83 L CB -0.439 41.331 42.059 -0.483 0.000 1.067 83 L HN 0.399 nan 8.230 nan 0.000 0.477 84 A N 0.637 123.372 122.820 -0.142 0.000 1.969 84 A HA -0.184 4.211 4.320 0.124 0.000 0.218 84 A C 2.470 180.009 177.584 -0.077 0.000 1.169 84 A CA 1.805 53.779 52.037 -0.105 0.000 0.635 84 A CB -0.430 18.521 19.000 -0.081 0.000 0.810 84 A HN 0.465 nan 8.150 nan 0.000 0.445 85 S N -1.458 114.202 115.700 -0.066 0.000 2.481 85 S HA -0.067 4.477 4.470 0.124 0.000 0.231 85 S C 1.583 176.159 174.600 -0.040 0.000 0.996 85 S CA 1.674 59.848 58.200 -0.043 0.000 0.942 85 S CB -0.556 62.626 63.200 -0.029 0.000 0.768 85 S HN 0.438 nan 8.310 nan 0.000 0.520 86 T N 1.472 115.990 114.554 -0.060 0.000 3.010 86 T HA 0.320 4.744 4.350 0.124 0.000 0.252 86 T C 0.379 175.052 174.700 -0.045 0.000 1.047 86 T CA -0.138 61.935 62.100 -0.045 0.000 1.140 86 T CB -0.281 68.550 68.868 -0.061 0.000 0.885 86 T HN 0.301 nan 8.240 nan 0.000 0.464 87 L N 3.974 125.152 121.223 -0.074 0.000 2.455 87 L HA 0.254 4.669 4.340 0.124 0.000 0.272 87 L C -2.326 174.520 176.870 -0.039 0.000 1.174 87 L CA -1.959 52.844 54.840 -0.062 0.000 0.869 87 L CB 0.196 42.200 42.059 -0.092 0.000 1.130 87 L HN -0.048 nan 8.230 nan 0.000 0.474 88 P HA -0.071 nan 4.420 nan 0.000 0.267 88 P C 0.630 177.921 177.300 -0.015 0.000 1.200 88 P CA 0.007 63.098 63.100 -0.014 0.000 0.772 88 P CB 0.689 32.385 31.700 -0.007 0.000 0.855 89 V N 2.227 122.136 119.914 -0.008 0.000 2.970 89 V HA -0.137 4.058 4.120 0.124 0.000 0.260 89 V C 1.687 177.785 176.094 0.006 0.000 1.100 89 V CA 2.586 64.882 62.300 -0.006 0.000 1.122 89 V CB -1.279 30.544 31.823 -0.001 0.000 0.721 89 V HN 0.754 nan 8.190 nan 0.000 0.483 90 T N -3.711 110.853 114.554 0.018 0.000 3.081 90 T HA 0.077 4.502 4.350 0.124 0.000 0.250 90 T C 0.857 175.589 174.700 0.053 0.000 1.100 90 T CA 0.310 62.439 62.100 0.048 0.000 1.038 90 T CB -0.309 68.590 68.868 0.051 0.000 0.962 90 T HN 0.388 nan 8.240 nan 0.000 0.516 91 T N 5.490 120.052 114.554 0.013 0.000 2.749 91 T HA 0.372 4.797 4.350 0.124 0.000 0.295 91 T C -2.568 172.102 174.700 -0.050 0.000 0.936 91 T CA -1.277 60.827 62.100 0.007 0.000 1.060 91 T CB 1.240 70.104 68.868 -0.007 0.000 0.904 91 T HN 0.204 nan 8.240 nan 0.000 0.500 92 P HA 0.254 nan 4.420 nan 0.000 0.269 92 P C -0.725 176.483 177.300 -0.152 0.000 1.209 92 P CA -0.191 62.784 63.100 -0.209 0.000 0.776 92 P CB 0.690 32.223 31.700 -0.278 0.000 0.876 93 I N 3.055 123.523 120.570 -0.170 0.000 2.382 93 I HA 0.260 4.504 4.170 0.124 0.000 0.286 93 I C -0.091 175.939 176.117 -0.145 0.000 1.002 93 I CA -0.942 60.273 61.300 -0.141 0.000 1.135 93 I CB 1.614 39.539 38.000 -0.126 0.000 1.288 93 I HN 0.146 nan 8.210 nan 0.000 0.448 94 L N 8.496 129.630 121.223 -0.148 0.000 2.298 94 L HA 0.540 4.954 4.340 0.124 0.000 0.284 94 L C -0.960 175.824 176.870 -0.143 0.000 1.013 94 L CA -0.247 54.502 54.840 -0.152 0.000 0.824 94 L CB 1.058 43.003 42.059 -0.191 0.000 1.221 94 L HN 0.418 nan 8.230 nan 0.000 0.418 95 L N 6.616 127.777 121.223 -0.102 0.000 2.275 95 L HA 0.513 4.928 4.340 0.124 0.000 0.288 95 L C -0.485 176.353 176.870 -0.054 0.000 1.046 95 L CA -0.335 54.484 54.840 -0.034 0.000 0.805 95 L CB 1.075 43.163 42.059 0.048 0.000 1.193 95 L HN 0.531 nan 8.230 nan 0.000 0.426 96 I N 3.795 124.351 120.570 -0.023 0.000 2.420 96 I HA 0.397 4.641 4.170 0.124 0.000 0.282 96 I C -0.529 175.626 176.117 0.063 0.000 1.019 96 I CA -0.447 60.828 61.300 -0.041 0.000 1.130 96 I CB 1.037 39.013 38.000 -0.039 0.000 1.262 96 I HN 0.776 nan 8.210 nan 0.000 0.454 97 H N 3.409 122.425 119.070 -0.091 0.000 2.948 97 H HA 0.518 5.150 4.556 0.126 0.000 0.315 97 H C -1.392 173.886 175.328 -0.084 0.000 1.360 97 H CA -1.092 54.903 56.048 -0.089 0.000 1.125 97 H CB 0.831 30.511 29.762 -0.137 0.000 1.844 97 H HN 0.255 nan 8.280 nan 0.000 0.529 98 N N -0.178 118.549 118.700 0.044 0.000 2.495 98 N HA 0.506 5.321 4.740 0.124 0.000 0.280 98 N C 0.354 175.899 175.510 0.059 0.000 1.168 98 N CA 1.053 54.095 53.050 -0.012 0.000 0.978 98 N CB 1.462 39.963 38.487 0.023 0.000 1.191 98 N HN 1.129 nan 8.380 nan 0.000 0.497 99 G N 0.137 108.923 108.800 -0.024 0.000 2.746 99 G HA2 -0.150 3.885 3.960 0.124 0.000 0.685 99 G HA3 -0.150 3.885 3.960 0.124 0.000 0.685 99 G C -0.936 173.873 174.900 -0.152 0.000 1.350 99 G CA -0.578 44.523 45.100 0.002 0.000 0.837 99 G HN 0.466 nan 8.290 nan 0.000 0.564 100 M N 0.068 119.490 119.600 -0.298 0.000 2.658 100 M HA 0.675 5.230 4.480 0.124 0.000 0.295 100 M C 1.010 176.859 176.300 -0.752 0.000 1.248 100 M CA 0.210 55.090 55.300 -0.699 0.000 0.843 100 M CB 2.277 34.084 32.600 -1.322 0.000 1.749 100 M HN 2.467 nan 8.290 nan 0.000 0.464 101 G N -0.294 108.081 108.800 -0.708 0.000 2.192 101 G HA2 -0.229 3.805 3.960 0.124 0.000 0.193 101 G HA3 -0.229 3.805 3.960 0.124 0.000 0.193 101 G C 0.630 175.624 174.900 0.157 0.000 0.999 101 G CA 0.479 45.458 45.100 -0.202 0.000 0.659 101 G HN 0.846 nan 8.290 nan 0.000 0.503 102 T N -0.764 113.859 114.554 0.115 0.000 2.951 102 T HA 0.155 4.580 4.350 0.124 0.000 0.268 102 T C 2.275 177.005 174.700 0.051 0.000 1.073 102 T CA 1.376 63.522 62.100 0.077 0.000 1.134 102 T CB -0.082 68.750 68.868 -0.060 0.000 0.884 102 T HN 0.171 nan 8.240 nan 0.000 0.479 103 I N 1.821 122.408 120.570 0.028 0.000 2.315 103 I HA 0.000 4.245 4.170 0.124 0.000 0.248 103 I C 2.386 178.539 176.117 0.060 0.000 1.117 103 I CA 1.070 62.386 61.300 0.027 0.000 1.404 103 I CB -1.367 36.639 38.000 0.009 0.000 1.071 103 I HN 0.254 nan 8.210 nan 0.000 0.419 104 E N 1.041 121.300 120.200 0.098 0.000 2.204 104 E HA -0.189 4.236 4.350 0.124 0.000 0.195 104 E C 1.898 178.557 176.600 0.099 0.000 0.990 104 E CA 0.855 57.329 56.400 0.123 0.000 0.821 104 E CB -0.200 29.613 29.700 0.188 0.000 0.750 104 E HN 0.533 nan 8.360 nan 0.000 0.477 105 E N -0.519 119.739 120.200 0.097 0.000 2.478 105 E HA 0.064 4.488 4.350 0.124 0.000 0.194 105 E C 0.522 177.148 176.600 0.043 0.000 1.045 105 E CA 0.227 56.674 56.400 0.079 0.000 0.868 105 E CB 0.321 30.083 29.700 0.103 0.000 0.885 105 E HN 0.205 nan 8.360 nan 0.000 0.505 106 L N 0.968 122.210 121.223 0.032 0.000 3.202 106 L HA 0.143 4.558 4.340 0.124 0.000 0.278 106 L C 1.339 178.217 176.870 0.013 0.000 1.268 106 L CA -0.217 54.628 54.840 0.009 0.000 1.034 106 L CB 0.553 42.606 42.059 -0.011 0.000 1.407 106 L HN -0.047 nan 8.230 nan 0.000 0.581 107 Q N 0.570 120.386 119.800 0.027 0.000 2.226 107 Q HA -0.050 4.364 4.340 0.124 0.000 0.204 107 Q C 1.113 177.125 176.000 0.020 0.000 0.975 107 Q CA 1.184 57.005 55.803 0.030 0.000 0.866 107 Q CB 0.083 28.845 28.738 0.040 0.000 0.915 107 Q HN 0.490 nan 8.270 nan 0.000 0.440 108 N N -0.157 118.552 118.700 0.014 0.000 2.322 108 N HA 0.039 4.853 4.740 0.124 0.000 0.194 108 N C 0.213 175.723 175.510 -0.001 0.000 1.126 108 N CA 0.006 53.061 53.050 0.009 0.000 0.845 108 N CB 0.511 39.003 38.487 0.009 0.000 0.976 108 N HN 0.153 nan 8.380 nan 0.000 0.475 109 I N 1.464 122.030 120.570 -0.007 0.000 2.683 109 I HA -0.064 4.180 4.170 0.124 0.000 0.286 109 I C 1.523 177.631 176.117 -0.015 0.000 1.175 109 I CA 0.610 61.898 61.300 -0.020 0.000 1.429 109 I CB 0.759 38.740 38.000 -0.033 0.000 1.371 109 I HN 0.098 nan 8.210 nan 0.000 0.569 110 Q N 3.486 123.275 119.800 -0.017 0.000 2.339 110 Q HA -0.027 4.388 4.340 0.124 0.000 0.205 110 Q C 0.164 176.157 176.000 -0.013 0.000 0.925 110 Q CA 0.168 55.966 55.803 -0.008 0.000 0.898 110 Q CB 0.336 29.070 28.738 -0.006 0.000 1.013 110 Q HN 0.606 nan 8.270 nan 0.000 0.504 111 Q N 1.247 121.028 119.800 -0.032 0.000 2.474 111 Q HA 0.074 4.488 4.340 0.124 0.000 0.256 111 Q C -2.327 173.631 176.000 -0.071 0.000 1.048 111 Q CA -1.224 54.550 55.803 -0.049 0.000 0.922 111 Q CB -0.075 28.621 28.738 -0.071 0.000 1.288 111 Q HN -0.002 nan 8.270 nan 0.000 0.484 112 P HA 0.001 nan 4.420 nan 0.000 0.268 112 P C -1.284 175.880 177.300 -0.227 0.000 1.204 112 P CA -0.077 62.885 63.100 -0.230 0.000 0.768 112 P CB 0.425 31.742 31.700 -0.639 0.000 0.842 113 L N 4.936 126.069 121.223 -0.150 0.000 2.356 113 L HA 0.497 4.912 4.340 0.124 0.000 0.277 113 L C -1.197 175.619 176.870 -0.090 0.000 0.996 113 L CA -0.328 54.445 54.840 -0.112 0.000 0.822 113 L CB 0.915 42.936 42.059 -0.064 0.000 1.256 113 L HN 0.226 nan 8.230 nan 0.000 0.413 114 L N 4.833 125.996 121.223 -0.101 0.000 2.354 114 L HA 0.678 5.093 4.340 0.124 0.000 0.264 114 L C -0.537 176.274 176.870 -0.100 0.000 1.008 114 L CA -0.677 54.116 54.840 -0.079 0.000 0.819 114 L CB 2.151 44.179 42.059 -0.052 0.000 1.339 114 L HN 0.518 nan 8.230 nan 0.000 0.420 115 M N 0.562 120.090 119.600 -0.121 0.000 2.572 115 M HA 0.717 5.272 4.480 0.124 0.000 0.299 115 M C -0.442 175.769 176.300 -0.149 0.000 1.205 115 M CA -0.390 54.824 55.300 -0.143 0.000 0.876 115 M CB 2.414 34.917 32.600 -0.163 0.000 1.728 115 M HN 0.740 nan 8.290 nan 0.000 0.458 116 G N 0.277 108.987 108.800 -0.151 0.000 2.690 116 G HA2 0.665 4.700 3.960 0.124 0.000 0.293 116 G HA3 0.665 4.700 3.960 0.124 0.000 0.293 116 G C -1.799 173.039 174.900 -0.104 0.000 1.399 116 G CA -0.275 44.767 45.100 -0.098 0.000 0.890 116 G HN 0.640 nan 8.290 nan 0.000 0.485 117 T N -1.273 113.255 114.554 -0.044 0.000 2.883 117 T HA 0.779 5.204 4.350 0.124 0.000 0.301 117 T C -1.064 173.634 174.700 -0.003 0.000 1.158 117 T CA -0.276 61.794 62.100 -0.049 0.000 1.007 117 T CB 2.194 71.009 68.868 -0.088 0.000 1.186 117 T HN 0.890 nan 8.240 nan 0.000 0.499 118 T N 0.139 114.697 114.554 0.007 0.000 2.894 118 T HA 0.532 4.957 4.350 0.124 0.000 0.309 118 T C 0.809 175.485 174.700 -0.040 0.000 1.208 118 T CA 0.087 62.191 62.100 0.008 0.000 1.016 118 T CB 1.440 70.407 68.868 0.166 0.000 1.192 118 T HN 0.794 nan 8.240 nan 0.000 0.491 119 T N -0.035 114.445 114.554 -0.124 0.000 3.105 119 T HA 0.256 4.681 4.350 0.124 0.000 0.253 119 T C 0.669 175.308 174.700 -0.101 0.000 1.047 119 T CA -0.115 61.921 62.100 -0.108 0.000 0.944 119 T CB -0.375 68.416 68.868 -0.128 0.000 1.016 119 T HN 0.621 nan 8.240 nan 0.000 0.544 120 H N 2.136 121.223 119.070 0.028 0.000 2.948 120 H HA 0.505 5.119 4.556 0.096 0.000 0.351 120 H C 0.217 175.576 175.328 0.052 0.000 1.079 120 H CA 0.329 56.412 56.048 0.059 0.000 1.407 120 H CB 0.568 30.367 29.762 0.063 0.000 1.373 120 H HN 0.505 nan 8.280 nan 0.000 0.605 121 A N 1.661 124.603 122.820 0.203 0.000 2.343 121 A HA 0.670 5.064 4.320 0.124 0.000 0.316 121 A C -0.630 177.051 177.584 0.163 0.000 1.104 121 A CA -0.238 51.874 52.037 0.125 0.000 0.768 121 A CB 0.970 20.003 19.000 0.055 0.000 1.213 121 A HN 0.749 nan 8.150 nan 0.000 0.456 122 A N 2.664 125.554 122.820 0.117 0.000 2.353 122 A HA 0.739 5.133 4.320 0.124 0.000 0.299 122 A C -0.294 177.327 177.584 0.062 0.000 1.089 122 A CA -0.567 51.527 52.037 0.095 0.000 0.736 122 A CB 0.867 19.899 19.000 0.053 0.000 1.195 122 A HN 0.911 nan 8.150 nan 0.000 0.447 123 R N 2.120 122.651 120.500 0.052 0.000 2.494 123 R HA 0.508 4.922 4.340 0.124 0.000 0.305 123 R C -0.325 175.996 176.300 0.035 0.000 0.959 123 R CA -0.732 55.391 56.100 0.039 0.000 0.864 123 R CB 1.122 31.441 30.300 0.032 0.000 1.159 123 R HN 0.816 nan 8.270 nan 0.000 0.446 124 R N 1.971 122.490 120.500 0.031 0.000 2.401 124 R HA 0.163 4.578 4.340 0.124 0.000 0.299 124 R C -1.171 175.143 176.300 0.023 0.000 1.064 124 R CA 0.943 57.060 56.100 0.028 0.000 1.000 124 R CB 0.581 30.898 30.300 0.027 0.000 0.973 124 R HN 0.803 nan 8.270 nan 0.000 0.438 125 D N 3.522 123.935 120.400 0.022 0.000 2.420 125 D HA 0.480 5.195 4.640 0.124 0.000 0.255 125 D C 0.615 176.924 176.300 0.016 0.000 1.185 125 D CA -0.128 53.882 54.000 0.018 0.000 0.904 125 D CB 0.969 41.779 40.800 0.017 0.000 1.102 125 D HN 0.868 nan 8.370 nan 0.000 0.534 126 G N 1.644 110.453 108.800 0.014 0.000 2.514 126 G HA2 -0.269 3.766 3.960 0.124 0.000 0.265 126 G HA3 -0.269 3.766 3.960 0.124 0.000 0.265 126 G C 0.623 175.532 174.900 0.015 0.000 1.150 126 G CA 0.223 45.331 45.100 0.012 0.000 0.959 126 G HN 0.788 nan 8.290 nan 0.000 0.556 127 N N 0.729 119.438 118.700 0.015 0.000 2.295 127 N HA 0.352 5.166 4.740 0.124 0.000 0.221 127 N C -0.143 175.381 175.510 0.024 0.000 1.129 127 N CA 0.603 53.664 53.050 0.019 0.000 0.836 127 N CB 0.866 39.363 38.487 0.018 0.000 1.040 127 N HN 0.466 nan 8.380 nan 0.000 0.494 128 V N 1.533 121.461 119.914 0.024 0.000 2.604 128 V HA 0.424 4.619 4.120 0.124 0.000 0.305 128 V C -0.151 175.962 176.094 0.031 0.000 1.043 128 V CA -0.865 61.452 62.300 0.029 0.000 0.888 128 V CB 2.646 34.484 31.823 0.025 0.000 0.995 128 V HN -0.033 nan 8.190 nan 0.000 0.429 129 I N 4.964 125.556 120.570 0.037 0.000 2.359 129 I HA 0.470 4.715 4.170 0.124 0.000 0.294 129 I C -0.338 175.805 176.117 0.043 0.000 0.987 129 I CA -0.588 60.734 61.300 0.037 0.000 1.225 129 I CB 1.441 39.460 38.000 0.032 0.000 1.366 129 I HN 0.396 nan 8.210 nan 0.000 0.466 130 I N 5.282 125.880 120.570 0.046 0.000 2.354 130 I HA 0.212 4.456 4.170 0.124 0.000 0.292 130 I C 0.636 176.810 176.117 0.094 0.000 0.989 130 I CA -0.326 61.008 61.300 0.057 0.000 1.188 130 I CB 0.765 38.786 38.000 0.036 0.000 1.342 130 I HN 0.432 nan 8.210 nan 0.000 0.457 131 H N 6.344 125.394 119.070 -0.033 0.000 3.067 131 H HA 0.187 4.808 4.556 0.108 0.000 0.265 131 H C 0.494 175.806 175.328 -0.027 0.000 1.234 131 H CA -0.343 55.673 56.048 -0.054 0.000 1.452 131 H CB 0.939 30.641 29.762 -0.100 0.000 1.527 131 H HN 0.536 nan 8.280 nan 0.000 0.486 132 V N 4.344 124.235 119.914 -0.039 0.000 2.323 132 V HA -0.009 4.186 4.120 0.124 0.000 0.244 132 V C 1.104 177.098 176.094 -0.167 0.000 1.041 132 V CA 1.583 63.836 62.300 -0.079 0.000 1.025 132 V CB -0.199 31.613 31.823 -0.019 0.000 0.656 132 V HN 0.801 nan 8.190 nan 0.000 0.451 133 A N -0.494 122.205 122.820 -0.202 0.000 2.486 133 A HA 0.606 5.001 4.320 0.124 0.000 0.300 133 A C -0.488 177.016 177.584 -0.134 0.000 1.048 133 A CA -0.705 51.228 52.037 -0.174 0.000 0.696 133 A CB 1.086 20.050 19.000 -0.059 0.000 1.278 133 A HN 0.210 nan 8.150 nan 0.000 0.405 134 N N -0.114 118.545 118.700 -0.069 0.000 2.317 134 N HA 0.665 5.480 4.740 0.124 0.000 0.245 134 N C 0.439 175.947 175.510 -0.004 0.000 1.294 134 N CA 1.126 54.304 53.050 0.214 0.000 0.924 134 N CB 1.234 39.797 38.487 0.127 0.000 1.186 134 N HN 1.176 nan 8.380 nan 0.000 0.495 135 G N -1.041 107.559 108.800 -0.333 0.000 2.348 135 G HA2 0.452 4.487 3.960 0.124 0.000 0.296 135 G HA3 0.452 4.487 3.960 0.124 0.000 0.296 135 G C -1.675 172.910 174.900 -0.524 0.000 1.258 135 G CA -0.614 44.156 45.100 -0.550 0.000 0.868 135 G HN 0.379 nan 8.290 nan 0.000 0.488 136 I N 0.390 120.732 120.570 -0.380 0.000 2.582 136 I HA 0.509 4.754 4.170 0.124 0.000 0.292 136 I C -0.638 175.395 176.117 -0.140 0.000 1.066 136 I CA -0.655 60.542 61.300 -0.171 0.000 1.053 136 I CB 2.685 40.612 38.000 -0.121 0.000 1.241 136 I HN 0.360 nan 8.210 nan 0.000 0.421 137 T N 3.575 118.163 114.554 0.056 0.000 2.807 137 T HA 0.453 4.878 4.350 0.124 0.000 0.279 137 T C -0.776 174.093 174.700 0.282 0.000 0.993 137 T CA -0.500 61.690 62.100 0.150 0.000 0.970 137 T CB 0.792 69.861 68.868 0.336 0.000 0.950 137 T HN 0.441 nan 8.240 nan 0.000 0.441 138 H N 2.272 121.389 119.070 0.079 0.000 2.495 138 H HA 0.685 5.296 4.556 0.091 0.000 0.348 138 H C -0.125 175.205 175.328 0.004 0.000 1.113 138 H CA -1.067 55.032 56.048 0.085 0.000 1.195 138 H CB 1.735 31.545 29.762 0.081 0.000 1.521 138 H HN 0.551 nan 8.280 nan 0.000 0.509 139 I N -0.115 120.503 120.570 0.080 0.000 2.730 139 I HA 0.898 5.143 4.170 0.124 0.000 0.298 139 I C -0.388 175.485 176.117 -0.406 0.000 1.089 139 I CA -0.709 60.543 61.300 -0.081 0.000 1.041 139 I CB 2.508 40.512 38.000 0.008 0.000 1.235 139 I HN 0.704 nan 8.210 nan 0.000 0.423 140 G N 3.117 111.609 108.800 -0.513 0.000 2.619 140 G HA2 0.605 4.640 3.960 0.124 0.000 0.305 140 G HA3 0.605 4.640 3.960 0.124 0.000 0.305 140 G C -3.316 171.286 174.900 -0.495 0.000 1.330 140 G CA -1.130 43.369 45.100 -1.001 0.000 0.789 140 G HN 0.502 nan 8.290 nan 0.000 0.487 141 P HA 0.314 nan 4.420 nan 0.000 0.276 141 P C 0.623 177.896 177.300 -0.045 0.000 1.230 141 P CA 0.446 63.539 63.100 -0.012 0.000 0.776 141 P CB 1.792 33.566 31.700 0.123 0.000 0.888 142 A N 4.964 127.770 122.820 -0.023 0.000 1.929 142 A HA -0.033 4.361 4.320 0.124 0.000 0.216 142 A C 1.123 178.715 177.584 0.014 0.000 1.176 142 A CA 1.098 53.119 52.037 -0.026 0.000 0.628 142 A CB -0.250 18.729 19.000 -0.035 0.000 0.816 142 A HN 0.565 nan 8.150 nan 0.000 0.444 143 R N -2.243 118.279 120.500 0.038 0.000 2.888 143 R HA 0.384 4.799 4.340 0.124 0.000 0.264 143 R C 0.580 176.924 176.300 0.074 0.000 1.045 143 R CA -0.652 55.483 56.100 0.058 0.000 0.962 143 R CB 0.615 30.945 30.300 0.051 0.000 1.210 143 R HN 0.235 nan 8.270 nan 0.000 0.479 144 Q N 1.186 121.032 119.800 0.077 0.000 2.224 144 Q HA -0.181 4.234 4.340 0.124 0.000 0.203 144 Q C 1.504 177.556 176.000 0.086 0.000 0.970 144 Q CA 1.655 57.507 55.803 0.082 0.000 0.865 144 Q CB 0.343 29.124 28.738 0.072 0.000 0.922 144 Q HN 0.613 nan 8.270 nan 0.000 0.445 145 Q N 0.022 119.869 119.800 0.078 0.000 2.364 145 Q HA -0.054 4.361 4.340 0.124 0.000 0.207 145 Q C -0.447 175.619 176.000 0.110 0.000 0.970 145 Q CA 0.573 56.424 55.803 0.081 0.000 0.888 145 Q CB 0.010 28.787 28.738 0.064 0.000 0.951 145 Q HN 0.191 nan 8.270 nan 0.000 0.469 146 D N 1.773 122.248 120.400 0.124 0.000 2.312 146 D HA 0.228 4.943 4.640 0.124 0.000 0.252 146 D C 0.170 176.636 176.300 0.276 0.000 1.150 146 D CA 0.370 54.478 54.000 0.180 0.000 0.870 146 D CB 1.421 42.301 40.800 0.134 0.000 1.153 146 D HN 0.288 nan 8.370 nan 0.000 0.457 147 G N 0.930 109.950 108.800 0.365 0.000 2.582 147 G HA2 0.042 4.076 3.960 0.124 0.000 0.232 147 G HA3 0.042 4.076 3.960 0.124 0.000 0.232 147 G C -0.294 174.799 174.900 0.322 0.000 1.458 147 G CA -0.248 45.024 45.100 0.286 0.000 1.062 147 G HN 0.383 nan 8.290 nan 0.000 0.566 148 D N -0.656 119.720 120.400 -0.040 0.000 2.365 148 D HA 0.231 4.946 4.640 0.124 0.000 0.237 148 D C -0.881 174.988 176.300 -0.718 0.000 1.190 148 D CA -0.322 53.469 54.000 -0.347 0.000 0.867 148 D CB 0.232 40.843 40.800 -0.314 0.000 1.050 148 D HN 0.216 nan 8.370 nan 0.000 0.491 149 Y N 1.479 121.313 120.300 -0.776 0.000 2.720 149 Y HA 0.082 4.704 4.550 0.120 0.000 0.268 149 Y C 2.108 177.449 175.900 -0.933 0.000 1.142 149 Y CA -0.254 57.508 58.100 -0.564 0.000 1.193 149 Y CB 0.288 38.643 38.460 -0.174 0.000 1.176 149 Y HN 0.401 nan 8.280 nan 0.000 0.542 150 S N -1.051 113.905 115.700 -1.241 0.000 2.442 150 S HA -0.299 4.246 4.470 0.124 0.000 0.236 150 S C 1.889 176.300 174.600 -0.315 0.000 1.007 150 S CA 1.339 59.036 58.200 -0.838 0.000 0.965 150 S CB -1.045 61.602 63.200 -0.922 0.000 0.773 150 S HN 0.696 nan 8.310 nan 0.000 0.504 151 Y N 1.510 121.655 120.300 -0.258 0.000 2.298 151 Y HA -0.007 4.621 4.550 0.130 0.000 0.287 151 Y C 1.833 177.716 175.900 -0.029 0.000 1.164 151 Y CA 0.788 58.817 58.100 -0.118 0.000 1.229 151 Y CB -0.728 37.661 38.460 -0.117 0.000 0.977 151 Y HN 0.207 nan 8.280 nan 0.000 0.538 152 L N 0.372 121.195 121.223 -0.666 0.000 2.109 152 L HA -0.078 4.336 4.340 0.124 0.000 0.207 152 L C 2.900 179.710 176.870 -0.099 0.000 1.086 152 L CA 0.922 55.518 54.840 -0.408 0.000 0.760 152 L CB -0.733 41.081 42.059 -0.408 0.000 0.910 152 L HN 0.459 nan 8.230 nan 0.000 0.437 153 A N -0.191 122.624 122.820 -0.009 0.000 1.930 153 A HA -0.213 4.181 4.320 0.124 0.000 0.217 153 A C 1.866 179.498 177.584 0.080 0.000 1.175 153 A CA 1.810 53.902 52.037 0.092 0.000 0.627 153 A CB -0.398 18.711 19.000 0.182 0.000 0.815 153 A HN 0.333 nan 8.150 nan 0.000 0.443 154 D N 0.010 120.442 120.400 0.054 0.000 2.144 154 D HA -0.087 4.628 4.640 0.124 0.000 0.200 154 D C 1.841 178.192 176.300 0.085 0.000 0.978 154 D CA 1.056 55.097 54.000 0.068 0.000 0.833 154 D CB -0.288 40.550 40.800 0.063 0.000 0.961 154 D HN 0.525 nan 8.370 nan 0.000 0.470 155 I N 0.468 121.089 120.570 0.084 0.000 2.202 155 I HA -0.199 4.045 4.170 0.124 0.000 0.242 155 I C 2.272 178.443 176.117 0.089 0.000 1.091 155 I CA 0.726 62.083 61.300 0.094 0.000 1.368 155 I CB -0.083 37.965 38.000 0.080 0.000 1.058 155 I HN -0.059 nan 8.210 nan 0.000 0.410 156 L N 0.194 121.468 121.223 0.084 0.000 2.291 156 L HA -0.170 4.244 4.340 0.124 0.000 0.214 156 L C 2.523 179.512 176.870 0.199 0.000 1.120 156 L CA 0.567 55.504 54.840 0.161 0.000 0.799 156 L CB -0.508 41.657 42.059 0.177 0.000 0.925 156 L HN 0.301 nan 8.230 nan 0.000 0.446 157 Q N 0.869 120.762 119.800 0.154 0.000 2.135 157 Q HA -0.207 4.207 4.340 0.124 0.000 0.204 157 Q C 2.094 178.165 176.000 0.117 0.000 0.981 157 Q CA 2.521 58.407 55.803 0.139 0.000 0.856 157 Q CB -0.435 28.370 28.738 0.112 0.000 0.902 157 Q HN 0.518 nan 8.270 nan 0.000 0.425 158 T N -3.324 111.299 114.554 0.116 0.000 3.085 158 T HA 0.056 4.480 4.350 0.124 0.000 0.263 158 T C 1.542 176.309 174.700 0.112 0.000 1.127 158 T CA 0.825 62.990 62.100 0.107 0.000 1.103 158 T CB -0.038 68.900 68.868 0.117 0.000 0.921 158 T HN 0.077 nan 8.240 nan 0.000 0.510 159 V N 0.045 120.035 119.914 0.126 0.000 2.436 159 V HA 0.428 4.623 4.120 0.124 0.000 0.240 159 V C 0.749 176.838 176.094 -0.008 0.000 1.040 159 V CA 0.446 62.808 62.300 0.103 0.000 1.052 159 V CB 0.118 32.042 31.823 0.168 0.000 0.707 159 V HN 0.472 nan 8.190 nan 0.000 0.469 160 L N 1.980 123.197 121.223 -0.009 0.000 2.470 160 L HA 0.526 4.940 4.340 0.124 0.000 0.256 160 L C -2.849 174.055 176.870 0.056 0.000 1.357 160 L CA -1.688 53.056 54.840 -0.159 0.000 0.902 160 L CB 1.244 42.923 42.059 -0.633 0.000 1.121 160 L HN 0.042 nan 8.230 nan 0.000 0.507 161 P HA 0.159 nan 4.420 nan 0.000 0.266 161 P C -1.088 176.329 177.300 0.195 0.000 1.195 161 P CA 0.191 63.371 63.100 0.133 0.000 0.768 161 P CB 0.589 32.346 31.700 0.095 0.000 0.838 162 D N 0.982 121.464 120.400 0.138 0.000 2.198 162 D HA 0.445 5.160 4.640 0.124 0.000 0.247 162 D C -0.572 175.833 176.300 0.175 0.000 1.010 162 D CA -0.210 53.870 54.000 0.132 0.000 0.880 162 D CB 1.712 42.575 40.800 0.104 0.000 1.209 162 D HN -0.033 nan 8.370 nan 0.000 0.451 163 V N 0.414 120.443 119.914 0.191 0.000 2.709 163 V HA 0.824 5.019 4.120 0.124 0.000 0.308 163 V C -0.406 175.802 176.094 0.190 0.000 1.062 163 V CA -0.788 61.649 62.300 0.228 0.000 0.901 163 V CB 1.684 33.650 31.823 0.239 0.000 1.003 163 V HN 0.738 nan 8.190 nan 0.000 0.425 164 A N 3.701 126.646 122.820 0.209 0.000 2.486 164 A HA 0.722 5.116 4.320 0.124 0.000 0.300 164 A C -1.284 176.331 177.584 0.051 0.000 1.048 164 A CA -0.579 51.505 52.037 0.079 0.000 0.696 164 A CB 1.738 20.704 19.000 -0.056 0.000 1.278 164 A HN 0.974 nan 8.150 nan 0.000 0.405 165 W N 3.776 124.977 121.300 -0.166 0.000 2.272 165 W HA 0.460 5.185 4.660 0.108 0.000 0.318 165 W C -1.438 174.876 176.519 -0.342 0.000 1.255 165 W CA 0.554 57.807 57.345 -0.154 0.000 1.200 165 W CB 0.530 29.925 29.460 -0.108 0.000 1.170 165 W HN 0.669 nan 8.180 nan 0.000 0.549 166 H N 5.749 124.365 119.070 -0.755 0.000 3.078 166 H HA 0.084 4.707 4.556 0.111 0.000 0.319 166 H C 1.025 175.944 175.328 -0.680 0.000 0.995 166 H CA -0.384 55.342 56.048 -0.537 0.000 1.417 166 H CB 1.209 30.735 29.762 -0.393 0.000 1.598 166 H HN 0.525 nan 8.280 nan 0.000 0.515 167 N N 1.758 120.264 118.700 -0.324 0.000 2.289 167 N HA -0.135 4.679 4.740 0.124 0.000 0.184 167 N C 0.629 176.093 175.510 -0.077 0.000 1.016 167 N CA 0.731 53.682 53.050 -0.164 0.000 0.872 167 N CB 0.306 38.852 38.487 0.098 0.000 0.973 167 N HN 0.569 nan 8.380 nan 0.000 0.433 168 N N 1.027 119.717 118.700 -0.017 0.000 2.575 168 N HA -0.016 4.799 4.740 0.124 0.000 0.275 168 N C 1.004 176.491 175.510 -0.038 0.000 1.202 168 N CA -0.227 52.833 53.050 0.017 0.000 0.945 168 N CB -0.284 38.238 38.487 0.058 0.000 1.247 168 N HN 0.101 nan 8.380 nan 0.000 0.510 169 I N 0.627 121.139 120.570 -0.097 0.000 2.335 169 I HA -0.182 4.063 4.170 0.124 0.000 0.251 169 I C 2.382 178.442 176.117 -0.095 0.000 1.129 169 I CA 1.236 62.464 61.300 -0.119 0.000 1.402 169 I CB -0.034 37.859 38.000 -0.178 0.000 1.069 169 I HN 0.255 nan 8.210 nan 0.000 0.424 170 R N 0.197 120.672 120.500 -0.042 0.000 2.092 170 R HA -0.109 4.306 4.340 0.124 0.000 0.231 170 R C 2.281 178.531 176.300 -0.084 0.000 1.119 170 R CA 1.282 57.368 56.100 -0.023 0.000 0.970 170 R CB -0.349 30.027 30.300 0.127 0.000 0.864 170 R HN 0.462 nan 8.270 nan 0.000 0.440 171 A N 1.049 123.794 122.820 -0.125 0.000 1.933 171 A HA -0.180 4.215 4.320 0.124 0.000 0.218 171 A C 1.824 179.359 177.584 -0.082 0.000 1.175 171 A CA 1.571 53.489 52.037 -0.199 0.000 0.628 171 A CB -0.376 18.616 19.000 -0.014 0.000 0.814 171 A HN 0.484 nan 8.150 nan 0.000 0.444 172 E N -0.074 120.072 120.200 -0.090 0.000 2.106 172 E HA -0.127 4.297 4.350 0.124 0.000 0.192 172 E C 1.928 178.484 176.600 -0.072 0.000 0.984 172 E CA 1.051 57.396 56.400 -0.091 0.000 0.806 172 E CB -0.308 29.326 29.700 -0.110 0.000 0.750 172 E HN 0.637 nan 8.360 nan 0.000 0.458 173 L N -0.639 120.515 121.223 -0.115 0.000 2.093 173 L HA -0.128 4.287 4.340 0.124 0.000 0.208 173 L C 2.251 179.011 176.870 -0.183 0.000 1.085 173 L CA 1.055 55.783 54.840 -0.187 0.000 0.755 173 L CB -0.419 41.465 42.059 -0.292 0.000 0.904 173 L HN 0.243 nan 8.230 nan 0.000 0.435 174 W N 0.397 121.620 121.300 -0.128 0.000 2.358 174 W HA -0.176 4.559 4.660 0.124 0.000 0.303 174 W C 2.931 179.429 176.519 -0.035 0.000 1.208 174 W CA 1.054 58.348 57.345 -0.084 0.000 1.274 174 W CB -0.084 29.271 29.460 -0.175 0.000 1.138 174 W HN 0.027 nan 8.180 nan 0.000 0.515 175 R N 0.773 121.390 120.500 0.195 0.000 2.075 175 R HA -0.137 4.277 4.340 0.124 0.000 0.232 175 R C 2.203 178.648 176.300 0.241 0.000 1.126 175 R CA 1.348 57.548 56.100 0.168 0.000 0.963 175 R CB -0.271 30.039 30.300 0.016 0.000 0.858 175 R HN -0.006 nan 8.270 nan 0.000 0.435 176 K N 0.294 120.791 120.400 0.161 0.000 2.057 176 K HA -0.174 4.221 4.320 0.124 0.000 0.207 176 K C 2.064 178.704 176.600 0.067 0.000 1.049 176 K CA 1.169 57.535 56.287 0.132 0.000 0.931 176 K CB -0.230 32.288 32.500 0.030 0.000 0.714 176 K HN 0.134 nan 8.250 nan 0.000 0.440 177 L N 0.987 122.229 121.223 0.031 0.000 2.079 177 L HA -0.186 4.228 4.340 0.124 0.000 0.210 177 L C 2.202 179.136 176.870 0.107 0.000 1.081 177 L CA 1.801 56.655 54.840 0.023 0.000 0.752 177 L CB -0.493 41.518 42.059 -0.080 0.000 0.896 177 L HN 0.119 nan 8.230 nan 0.000 0.433 178 A N -1.258 121.666 122.820 0.173 0.000 1.877 178 A HA -0.172 4.223 4.320 0.124 0.000 0.216 178 A C 2.239 179.879 177.584 0.093 0.000 1.186 178 A CA 2.084 54.218 52.037 0.161 0.000 0.620 178 A CB -1.112 18.000 19.000 0.186 0.000 0.822 178 A HN 0.287 nan 8.150 nan 0.000 0.443 179 V N 0.891 120.848 119.914 0.072 0.000 2.343 179 V HA -0.266 3.929 4.120 0.124 0.000 0.247 179 V C 2.330 178.411 176.094 -0.021 0.000 1.051 179 V CA 2.079 64.365 62.300 -0.022 0.000 1.036 179 V CB -0.966 30.773 31.823 -0.140 0.000 0.654 179 V HN 0.606 nan 8.190 nan 0.000 0.451 180 N N -0.480 118.222 118.700 0.002 0.000 2.188 180 N HA -0.172 4.643 4.740 0.124 0.000 0.184 180 N C 1.805 177.322 175.510 0.013 0.000 1.018 180 N CA 1.795 54.847 53.050 0.003 0.000 0.858 180 N CB -0.141 38.355 38.487 0.014 0.000 0.989 180 N HN 0.454 nan 8.380 nan 0.000 0.426 181 C N 0.070 119.391 119.300 0.035 0.000 2.419 181 C HA -0.009 4.525 4.460 0.124 0.000 0.283 181 C C 2.685 177.675 174.990 0.000 0.000 1.373 181 C CA 0.204 59.244 59.018 0.037 0.000 1.781 181 C CB -0.875 26.905 27.740 0.068 0.000 1.886 181 C HN 0.218 nan 8.230 nan 0.000 0.520 182 V N 0.430 120.338 119.914 -0.009 0.000 2.326 182 V HA -0.053 4.141 4.120 0.124 0.000 0.238 182 V C 2.136 178.191 176.094 -0.065 0.000 1.038 182 V CA 1.578 63.857 62.300 -0.036 0.000 1.032 182 V CB -0.476 31.338 31.823 -0.016 0.000 0.675 182 V HN 0.403 nan 8.190 nan 0.000 0.467 183 I N 0.539 121.079 120.570 -0.050 0.000 2.252 183 I HA -0.193 4.051 4.170 0.124 0.000 0.245 183 I C 2.444 178.524 176.117 -0.063 0.000 1.102 183 I CA 1.379 62.648 61.300 -0.052 0.000 1.385 183 I CB -0.461 37.513 38.000 -0.044 0.000 1.064 183 I HN 0.359 nan 8.210 nan 0.000 0.414 184 N N 0.870 119.540 118.700 -0.050 0.000 2.062 184 N HA -0.092 4.722 4.740 0.124 0.000 0.191 184 N C -0.795 174.667 175.510 -0.081 0.000 1.042 184 N CA 1.595 54.619 53.050 -0.043 0.000 0.845 184 N CB -1.487 36.993 38.487 -0.011 0.000 1.024 184 N HN 0.249 nan 8.380 nan 0.000 0.424 185 P HA -0.053 nan 4.420 nan 0.000 0.217 185 P C 1.798 178.925 177.300 -0.288 0.000 1.151 185 P CA 0.924 63.931 63.100 -0.156 0.000 0.828 185 P CB 0.038 31.664 31.700 -0.124 0.000 0.788 186 L N -0.000 121.001 121.223 -0.370 0.000 2.027 186 L HA -0.127 4.288 4.340 0.124 0.000 0.206 186 L C 2.877 179.447 176.870 -0.500 0.000 1.074 186 L CA 2.489 56.898 54.840 -0.718 0.000 0.745 186 L CB -1.855 39.784 42.059 -0.700 0.000 0.898 186 L HN 0.117 nan 8.230 nan 0.000 0.433 187 T N -2.251 112.187 114.554 -0.193 0.000 2.746 187 T HA -0.172 4.253 4.350 0.124 0.000 0.267 187 T C 1.922 176.597 174.700 -0.040 0.000 1.039 187 T CA 1.069 63.147 62.100 -0.037 0.000 1.142 187 T CB -0.436 68.430 68.868 -0.003 0.000 0.866 187 T HN 0.320 nan 8.240 nan 0.000 0.444 188 A N 1.255 124.021 122.820 -0.091 0.000 1.930 188 A HA 0.189 4.584 4.320 0.124 0.000 0.217 188 A C 2.387 179.932 177.584 -0.067 0.000 1.175 188 A CA 1.169 53.171 52.037 -0.058 0.000 0.627 188 A CB -0.733 18.228 19.000 -0.064 0.000 0.815 188 A HN 0.594 nan 8.150 nan 0.000 0.443 189 I N -2.297 118.170 120.570 -0.171 0.000 2.286 189 I HA -0.199 4.046 4.170 0.124 0.000 0.245 189 I C 1.984 178.122 176.117 0.035 0.000 1.104 189 I CA 0.768 61.971 61.300 -0.163 0.000 1.397 189 I CB -0.183 37.595 38.000 -0.370 0.000 1.072 189 I HN 0.463 nan 8.210 nan 0.000 0.417 190 W N 0.467 121.749 121.300 -0.030 0.000 3.197 190 W HA 0.152 4.886 4.660 0.124 0.000 0.274 190 W C 0.871 177.384 176.519 -0.011 0.000 1.297 190 W CA -0.204 57.125 57.345 -0.026 0.000 1.662 190 W CB -1.293 28.132 29.460 -0.058 0.000 1.106 190 W HN 0.245 nan 8.180 nan 0.000 0.663 191 N N 0.468 119.280 118.700 0.186 0.000 2.725 191 N HA -0.209 4.606 4.740 0.124 0.000 0.251 191 N C -0.608 174.970 175.510 0.113 0.000 1.031 191 N CA 1.151 54.270 53.050 0.115 0.000 0.720 191 N CB -1.403 37.139 38.487 0.091 0.000 0.930 191 N HN 0.128 nan 8.380 nan 0.000 0.543 192 C N -2.601 116.780 119.300 0.136 0.000 2.779 192 C HA 0.891 5.425 4.460 0.124 0.000 0.314 192 C C -2.340 172.707 174.990 0.094 0.000 1.231 192 C CA -2.131 56.958 59.018 0.119 0.000 1.652 192 C CB 1.403 29.241 27.740 0.163 0.000 2.198 192 C HN 0.260 nan 8.230 nan 0.000 0.483 193 P HA 0.212 nan 4.420 nan 0.000 0.270 193 P C 0.406 177.749 177.300 0.071 0.000 1.223 193 P CA 0.158 63.294 63.100 0.061 0.000 0.785 193 P CB 0.625 32.357 31.700 0.053 0.000 0.923 194 N N 0.910 119.639 118.700 0.049 0.000 2.149 194 N HA -0.113 4.702 4.740 0.124 0.000 0.188 194 N C 1.955 177.499 175.510 0.057 0.000 1.019 194 N CA 1.814 54.889 53.050 0.043 0.000 0.857 194 N CB -1.076 37.419 38.487 0.014 0.000 0.997 194 N HN 0.592 nan 8.380 nan 0.000 0.426 195 G N 0.362 109.194 108.800 0.054 0.000 2.509 195 G HA2 -0.232 3.802 3.960 0.124 0.000 0.218 195 G HA3 -0.232 3.802 3.960 0.124 0.000 0.218 195 G C 1.459 176.413 174.900 0.091 0.000 1.124 195 G CA 0.574 45.705 45.100 0.051 0.000 0.776 195 G HN 0.338 nan 8.290 nan 0.000 0.547 196 E N 0.251 120.537 120.200 0.144 0.000 2.268 196 E HA -0.052 4.372 4.350 0.124 0.000 0.195 196 E C 2.134 178.904 176.600 0.284 0.000 0.995 196 E CA 0.377 56.923 56.400 0.244 0.000 0.836 196 E CB -0.325 29.488 29.700 0.188 0.000 0.763 196 E HN 0.260 nan 8.360 nan 0.000 0.491 197 L N 0.590 121.940 121.223 0.212 0.000 2.265 197 L HA -0.038 4.377 4.340 0.124 0.000 0.215 197 L C 2.267 179.256 176.870 0.198 0.000 1.117 197 L CA 1.308 56.288 54.840 0.233 0.000 0.782 197 L CB -0.659 41.489 42.059 0.148 0.000 0.914 197 L HN 0.120 nan 8.230 nan 0.000 0.441 198 R N -0.989 119.551 120.500 0.066 0.000 2.154 198 R HA -0.217 4.198 4.340 0.124 0.000 0.248 198 R C 1.641 177.878 176.300 -0.104 0.000 1.155 198 R CA 1.535 57.588 56.100 -0.078 0.000 0.979 198 R CB -0.332 29.791 30.300 -0.294 0.000 0.869 198 R HN 0.509 nan 8.270 nan 0.000 0.452 199 H N -1.925 117.235 119.070 0.149 0.000 2.547 199 H HA 0.085 4.716 4.556 0.125 0.000 0.266 199 H C -0.095 175.207 175.328 -0.044 0.000 0.988 199 H CA 0.432 56.507 56.048 0.044 0.000 1.147 199 H CB 0.263 30.020 29.762 -0.009 0.000 1.365 199 H HN 0.258 nan 8.280 nan 0.000 0.589 200 H N 0.291 119.424 119.070 0.105 0.000 2.471 200 H HA 0.091 4.721 4.556 0.124 0.000 0.234 200 H C -1.813 173.578 175.328 0.106 0.000 1.388 200 H CA -1.553 54.567 56.048 0.120 0.000 1.198 200 H CB 1.038 30.938 29.762 0.230 0.000 1.714 200 H HN 0.374 nan 8.280 nan 0.000 0.536 201 P HA -0.151 nan 4.420 nan 0.000 0.220 201 P C 1.187 178.544 177.300 0.095 0.000 1.148 201 P CA 0.987 64.143 63.100 0.094 0.000 0.803 201 P CB 0.638 32.366 31.700 0.047 0.000 0.782 202 Q N 0.545 120.404 119.800 0.098 0.000 2.079 202 Q HA -0.129 4.285 4.340 0.124 0.000 0.200 202 Q C 2.260 178.326 176.000 0.109 0.000 0.974 202 Q CA 1.615 57.470 55.803 0.086 0.000 0.840 202 Q CB -0.718 28.063 28.738 0.070 0.000 0.898 202 Q HN 0.407 nan 8.270 nan 0.000 0.430 203 E N 0.031 120.332 120.200 0.168 0.000 2.072 203 E HA -0.130 4.294 4.350 0.124 0.000 0.191 203 E C 1.908 178.580 176.600 0.120 0.000 0.985 203 E CA 0.920 57.422 56.400 0.170 0.000 0.801 203 E CB -0.127 29.741 29.700 0.281 0.000 0.750 203 E HN 0.307 nan 8.360 nan 0.000 0.452 204 I N 0.550 121.198 120.570 0.129 0.000 2.127 204 I HA -0.309 3.936 4.170 0.124 0.000 0.241 204 I C 2.531 178.685 176.117 0.062 0.000 1.075 204 I CA 1.026 62.376 61.300 0.083 0.000 1.334 204 I CB -0.209 37.842 38.000 0.085 0.000 1.040 204 I HN 0.213 nan 8.210 nan 0.000 0.405 205 M N 0.589 120.227 119.600 0.063 0.000 2.117 205 M HA -0.255 4.300 4.480 0.124 0.000 0.262 205 M C 2.265 178.589 176.300 0.041 0.000 1.065 205 M CA 1.814 57.143 55.300 0.047 0.000 1.114 205 M CB -0.695 31.932 32.600 0.044 0.000 1.361 205 M HN 0.155 nan 8.290 nan 0.000 0.408 206 Q N -0.307 119.521 119.800 0.047 0.000 2.096 206 Q HA -0.188 4.226 4.340 0.124 0.000 0.204 206 Q C 2.047 178.065 176.000 0.031 0.000 0.982 206 Q CA 2.178 58.004 55.803 0.038 0.000 0.850 206 Q CB -0.267 28.499 28.738 0.047 0.000 0.901 206 Q HN 0.645 nan 8.270 nan 0.000 0.422 207 I N -0.179 120.412 120.570 0.035 0.000 2.226 207 I HA -0.348 3.896 4.170 0.124 0.000 0.245 207 I C 2.458 178.593 176.117 0.029 0.000 1.100 207 I CA 0.772 62.089 61.300 0.028 0.000 1.374 207 I CB -0.249 37.764 38.000 0.022 0.000 1.057 207 I HN 0.351 nan 8.210 nan 0.000 0.413 208 C N 0.402 119.722 119.300 0.033 0.000 2.422 208 C HA -0.105 4.430 4.460 0.124 0.000 0.279 208 C C 2.714 177.714 174.990 0.017 0.000 1.305 208 C CA 0.559 59.597 59.018 0.034 0.000 1.757 208 C CB -0.950 26.814 27.740 0.040 0.000 1.962 208 C HN 0.473 nan 8.230 nan 0.000 0.499 209 E N 0.948 121.155 120.200 0.013 0.000 2.072 209 E HA -0.162 4.263 4.350 0.124 0.000 0.191 209 E C 2.009 178.601 176.600 -0.014 0.000 0.985 209 E CA 1.154 57.553 56.400 -0.002 0.000 0.801 209 E CB -0.369 29.333 29.700 0.003 0.000 0.750 209 E HN 0.704 nan 8.360 nan 0.000 0.452 210 E N 0.390 120.586 120.200 -0.006 0.000 2.051 210 E HA -0.133 4.292 4.350 0.124 0.000 0.192 210 E C 2.250 178.833 176.600 -0.027 0.000 0.991 210 E CA 1.142 57.532 56.400 -0.017 0.000 0.799 210 E CB 0.022 29.718 29.700 -0.006 0.000 0.748 210 E HN 0.018 nan 8.360 nan 0.000 0.449 211 V N 1.264 121.177 119.914 -0.002 0.000 2.427 211 V HA -0.228 3.966 4.120 0.124 0.000 0.248 211 V C 2.287 178.347 176.094 -0.057 0.000 1.051 211 V CA 1.702 64.009 62.300 0.012 0.000 1.048 211 V CB -0.623 31.249 31.823 0.081 0.000 0.666 211 V HN 0.314 nan 8.190 nan 0.000 0.456 212 A N 0.012 122.800 122.820 -0.053 0.000 1.972 212 A HA -0.094 4.300 4.320 0.124 0.000 0.219 212 A C 2.402 179.898 177.584 -0.147 0.000 1.169 212 A CA 1.960 53.940 52.037 -0.095 0.000 0.635 212 A CB -0.625 18.335 19.000 -0.066 0.000 0.810 212 A HN 0.557 nan 8.150 nan 0.000 0.446 213 A N -0.597 122.150 122.820 -0.122 0.000 1.898 213 A HA 0.037 4.431 4.320 0.124 0.000 0.216 213 A C 2.217 179.685 177.584 -0.193 0.000 1.181 213 A CA 1.720 53.679 52.037 -0.130 0.000 0.620 213 A CB -0.809 18.139 19.000 -0.086 0.000 0.819 213 A HN 0.362 nan 8.150 nan 0.000 0.442 214 V N 0.219 119.993 119.914 -0.233 0.000 2.307 214 V HA -0.234 3.961 4.120 0.124 0.000 0.245 214 V C 2.417 178.167 176.094 -0.574 0.000 1.045 214 V CA 1.885 63.960 62.300 -0.375 0.000 1.024 214 V CB -0.669 30.968 31.823 -0.310 0.000 0.651 214 V HN 0.557 nan 8.190 nan 0.000 0.449 215 I N 0.090 120.301 120.570 -0.598 0.000 2.226 215 I HA -0.264 3.981 4.170 0.124 0.000 0.245 215 I C 2.624 178.486 176.117 -0.426 0.000 1.100 215 I CA 1.807 62.665 61.300 -0.737 0.000 1.374 215 I CB -0.324 37.381 38.000 -0.493 0.000 1.057 215 I HN 0.360 nan 8.210 nan 0.000 0.413 216 E N 1.355 121.368 120.200 -0.311 0.000 2.058 216 E HA -0.246 4.178 4.350 0.124 0.000 0.194 216 E C 2.195 178.685 176.600 -0.184 0.000 0.997 216 E CA 1.631 57.887 56.400 -0.240 0.000 0.801 216 E CB -0.033 29.532 29.700 -0.225 0.000 0.746 216 E HN 0.238 nan 8.360 nan 0.000 0.450 217 R N -0.050 120.337 120.500 -0.188 0.000 2.236 217 R HA 0.038 4.453 4.340 0.124 0.000 0.208 217 R C 1.609 177.899 176.300 -0.017 0.000 1.036 217 R CA 0.885 56.956 56.100 -0.050 0.000 1.001 217 R CB 0.135 30.480 30.300 0.076 0.000 0.896 217 R HN 0.136 nan 8.270 nan 0.000 0.464 218 E N -0.555 119.501 120.200 -0.240 0.000 2.511 218 E HA 0.033 4.458 4.350 0.124 0.000 0.196 218 E C 0.815 177.292 176.600 -0.204 0.000 1.066 218 E CA 0.809 57.117 56.400 -0.153 0.000 0.871 218 E CB 0.657 30.168 29.700 -0.315 0.000 0.863 218 E HN 0.503 nan 8.360 nan 0.000 0.520 219 G N 1.684 110.339 108.800 -0.242 0.000 2.144 219 G HA2 -0.171 3.863 3.960 0.124 0.000 0.218 219 G HA3 -0.171 3.863 3.960 0.124 0.000 0.218 219 G C -0.042 174.595 174.900 -0.438 0.000 0.988 219 G CA -0.281 44.632 45.100 -0.311 0.000 0.659 219 G HN 0.337 nan 8.290 nan 0.000 0.522 220 H N 0.083 119.087 119.070 -0.110 0.000 2.505 220 H HA 0.380 5.012 4.556 0.125 0.000 0.338 220 H C -0.575 174.706 175.328 -0.080 0.000 1.057 220 H CA -0.659 55.346 56.048 -0.071 0.000 1.202 220 H CB 1.334 31.042 29.762 -0.090 0.000 1.466 220 H HN 0.275 nan 8.280 nan 0.000 0.499 221 H N 2.062 121.150 119.070 0.029 0.000 2.646 221 H HA 0.244 4.874 4.556 0.123 0.000 0.325 221 H C -0.469 174.858 175.328 -0.000 0.000 1.075 221 H CA 0.496 56.542 56.048 -0.004 0.000 1.421 221 H CB 1.148 30.905 29.762 -0.008 0.000 1.461 221 H HN 0.656 nan 8.280 nan 0.000 0.525 222 T N 2.316 116.684 114.554 -0.310 0.000 2.731 222 T HA 0.337 4.762 4.350 0.124 0.000 0.300 222 T C -1.377 173.233 174.700 -0.150 0.000 1.283 222 T CA -0.565 61.476 62.100 -0.098 0.000 1.005 222 T CB 1.482 70.307 68.868 -0.072 0.000 1.420 222 T HN 0.537 nan 8.240 nan 0.000 0.503 223 S N -0.178 115.500 115.700 -0.036 0.000 2.536 223 S HA 0.676 5.221 4.470 0.124 0.000 0.287 223 S C 1.216 175.813 174.600 -0.005 0.000 1.101 223 S CA 0.088 58.278 58.200 -0.017 0.000 0.950 223 S CB 1.190 64.410 63.200 0.033 0.000 1.056 223 S HN 0.995 nan 8.310 nan 0.000 0.481 224 A N 3.402 126.218 122.820 -0.008 0.000 1.917 224 A HA -0.115 4.280 4.320 0.124 0.000 0.219 224 A C 1.659 179.259 177.584 0.028 0.000 1.182 224 A CA 2.284 54.326 52.037 0.009 0.000 0.633 224 A CB -0.935 18.068 19.000 0.005 0.000 0.819 224 A HN 0.865 nan 8.150 nan 0.000 0.448 225 E N 0.345 120.562 120.200 0.028 0.000 2.077 225 E HA -0.140 4.285 4.350 0.124 0.000 0.193 225 E C 1.614 178.243 176.600 0.048 0.000 0.989 225 E CA 1.347 57.769 56.400 0.036 0.000 0.800 225 E CB -0.224 29.495 29.700 0.032 0.000 0.746 225 E HN 0.577 nan 8.360 nan 0.000 0.452 226 D N -0.179 120.249 120.400 0.048 0.000 2.117 226 D HA -0.117 4.598 4.640 0.124 0.000 0.197 226 D C 1.722 178.077 176.300 0.092 0.000 0.987 226 D CA 0.684 54.719 54.000 0.059 0.000 0.829 226 D CB -0.061 40.765 40.800 0.044 0.000 0.961 226 D HN 0.074 nan 8.370 nan 0.000 0.460 227 L N 0.910 122.184 121.223 0.085 0.000 2.056 227 L HA -0.055 4.359 4.340 0.124 0.000 0.207 227 L C 2.365 179.308 176.870 0.122 0.000 1.078 227 L CA 1.185 56.101 54.840 0.127 0.000 0.749 227 L CB -0.889 41.227 42.059 0.095 0.000 0.901 227 L HN 0.001 nan 8.230 nan 0.000 0.433 228 R N -0.179 120.369 120.500 0.080 0.000 2.081 228 R HA -0.173 4.242 4.340 0.124 0.000 0.235 228 R C 1.757 178.096 176.300 0.065 0.000 1.131 228 R CA 1.761 57.898 56.100 0.061 0.000 0.960 228 R CB -0.197 30.132 30.300 0.048 0.000 0.856 228 R HN 0.312 nan 8.270 nan 0.000 0.436 229 D N -0.298 120.151 120.400 0.082 0.000 2.123 229 D HA -0.197 4.517 4.640 0.124 0.000 0.196 229 D C 1.629 178.008 176.300 0.133 0.000 0.992 229 D CA 1.118 55.171 54.000 0.087 0.000 0.833 229 D CB -0.433 40.416 40.800 0.082 0.000 0.954 229 D HN 0.279 nan 8.370 nan 0.000 0.455 230 Y N 1.439 121.747 120.300 0.013 0.000 2.242 230 Y HA -0.143 4.479 4.550 0.120 0.000 0.291 230 Y C 2.157 178.064 175.900 0.011 0.000 1.137 230 Y CA 0.593 58.699 58.100 0.010 0.000 1.181 230 Y CB -0.421 38.046 38.460 0.011 0.000 0.989 230 Y HN -0.211 nan 8.280 nan 0.000 0.527 231 V N 0.038 119.914 119.914 -0.063 0.000 2.287 231 V HA -0.368 3.826 4.120 0.124 0.000 0.248 231 V C 2.413 178.445 176.094 -0.102 0.000 1.053 231 V CA 2.116 64.337 62.300 -0.132 0.000 1.027 231 V CB -0.688 31.112 31.823 -0.038 0.000 0.646 231 V HN 0.349 nan 8.190 nan 0.000 0.447 232 M N -0.507 119.071 119.600 -0.037 0.000 2.159 232 M HA -0.191 4.363 4.480 0.124 0.000 0.263 232 M C 2.200 178.480 176.300 -0.034 0.000 1.063 232 M CA 1.583 56.868 55.300 -0.024 0.000 1.110 232 M CB -1.375 31.226 32.600 0.001 0.000 1.374 232 M HN 0.446 nan 8.290 nan 0.000 0.411 233 Q N -0.518 119.266 119.800 -0.027 0.000 2.084 233 Q HA -0.102 4.313 4.340 0.124 0.000 0.202 233 Q C 2.272 178.229 176.000 -0.072 0.000 0.978 233 Q CA 1.341 57.134 55.803 -0.017 0.000 0.844 233 Q CB -0.245 28.525 28.738 0.054 0.000 0.898 233 Q HN 0.328 nan 8.270 nan 0.000 0.426 234 V N 0.941 120.749 119.914 -0.178 0.000 2.358 234 V HA -0.244 3.950 4.120 0.124 0.000 0.246 234 V C 2.108 178.137 176.094 -0.109 0.000 1.047 234 V CA 1.450 63.633 62.300 -0.196 0.000 1.035 234 V CB -0.392 31.225 31.823 -0.344 0.000 0.658 234 V HN 0.338 nan 8.190 nan 0.000 0.452 235 I N 0.006 120.522 120.570 -0.090 0.000 2.142 235 I HA -0.243 4.001 4.170 0.124 0.000 0.240 235 I C 2.350 178.449 176.117 -0.031 0.000 1.078 235 I CA 1.688 62.960 61.300 -0.047 0.000 1.343 235 I CB -0.500 37.483 38.000 -0.029 0.000 1.046 235 I HN 0.306 nan 8.210 nan 0.000 0.405 236 D N 1.080 121.463 120.400 -0.029 0.000 2.149 236 D HA -0.217 4.497 4.640 0.124 0.000 0.194 236 D C 2.145 178.436 176.300 -0.016 0.000 1.001 236 D CA 1.787 55.776 54.000 -0.018 0.000 0.849 236 D CB -0.216 40.576 40.800 -0.013 0.000 0.939 236 D HN 0.397 nan 8.370 nan 0.000 0.449 237 A N -0.202 122.603 122.820 -0.024 0.000 2.066 237 A HA -0.037 4.358 4.320 0.124 0.000 0.218 237 A C 1.774 179.347 177.584 -0.019 0.000 1.157 237 A CA 1.807 53.832 52.037 -0.020 0.000 0.670 237 A CB -0.178 18.807 19.000 -0.025 0.000 0.804 237 A HN 0.331 nan 8.150 nan 0.000 0.453 238 T N -4.795 109.746 114.554 -0.022 0.000 3.339 238 T HA 0.569 4.993 4.350 0.124 0.000 0.292 238 T C 1.232 175.929 174.700 -0.004 0.000 1.012 238 T CA 0.602 62.693 62.100 -0.015 0.000 0.937 238 T CB 0.292 69.146 68.868 -0.023 0.000 1.164 238 T HN 0.420 nan 8.240 nan 0.000 0.509 239 A N 1.774 124.593 122.820 -0.001 0.000 1.997 239 A HA -0.137 4.257 4.320 0.124 0.000 0.221 239 A C 2.133 179.729 177.584 0.020 0.000 1.172 239 A CA 1.822 53.865 52.037 0.010 0.000 0.645 239 A CB -0.488 18.518 19.000 0.010 0.000 0.813 239 A HN 0.535 nan 8.150 nan 0.000 0.454 240 E N -0.318 119.892 120.200 0.016 0.000 2.472 240 E HA 0.082 4.507 4.350 0.124 0.000 0.196 240 E C -0.212 176.399 176.600 0.018 0.000 1.033 240 E CA -0.278 56.134 56.400 0.019 0.000 0.886 240 E CB 0.051 29.760 29.700 0.015 0.000 0.944 240 E HN 0.587 nan 8.360 nan 0.000 0.492 241 N N 0.358 119.066 118.700 0.014 0.000 2.444 241 N HA 0.063 4.877 4.740 0.124 0.000 0.255 241 N C -0.465 175.056 175.510 0.019 0.000 1.255 241 N CA 0.044 53.102 53.050 0.013 0.000 0.933 241 N CB 0.494 38.985 38.487 0.007 0.000 1.143 241 N HN -0.038 nan 8.380 nan 0.000 0.453 242 I N 0.613 121.194 120.570 0.018 0.000 2.331 242 I HA 0.144 4.388 4.170 0.124 0.000 0.292 242 I C 0.864 176.991 176.117 0.017 0.000 0.998 242 I CA -0.753 60.560 61.300 0.021 0.000 1.267 242 I CB 0.107 38.119 38.000 0.020 0.000 1.386 242 I HN 0.521 nan 8.210 nan 0.000 0.476 243 S N 3.967 119.676 115.700 0.015 0.000 2.584 243 S HA 0.077 4.621 4.470 0.124 0.000 0.270 243 S C 1.412 176.022 174.600 0.017 0.000 1.346 243 S CA 0.051 58.258 58.200 0.010 0.000 1.018 243 S CB 0.809 64.010 63.200 0.002 0.000 0.899 243 S HN 0.718 nan 8.310 nan 0.000 0.542 244 S N 2.461 118.174 115.700 0.022 0.000 2.370 244 S HA -0.246 4.299 4.470 0.124 0.000 0.226 244 S C 1.853 176.475 174.600 0.037 0.000 1.033 244 S CA 1.403 59.623 58.200 0.034 0.000 1.011 244 S CB -0.825 62.401 63.200 0.044 0.000 0.852 244 S HN 0.773 nan 8.310 nan 0.000 0.457 245 M N 0.353 119.970 119.600 0.028 0.000 2.132 245 M HA 0.020 4.574 4.480 0.124 0.000 0.263 245 M C 2.127 178.436 176.300 0.015 0.000 1.065 245 M CA 1.376 56.689 55.300 0.022 0.000 1.122 245 M CB -0.254 32.348 32.600 0.003 0.000 1.365 245 M HN 0.443 nan 8.290 nan 0.000 0.411 246 L N 0.660 121.889 121.223 0.010 0.000 2.056 246 L HA -0.203 4.211 4.340 0.124 0.000 0.207 246 L C 2.134 179.015 176.870 0.018 0.000 1.078 246 L CA 1.923 56.771 54.840 0.014 0.000 0.749 246 L CB -0.863 41.206 42.059 0.016 0.000 0.901 246 L HN 0.391 nan 8.230 nan 0.000 0.433 247 Q N -0.591 119.220 119.800 0.018 0.000 2.135 247 Q HA -0.234 4.180 4.340 0.124 0.000 0.204 247 Q C 1.790 177.795 176.000 0.008 0.000 0.981 247 Q CA 1.808 57.619 55.803 0.014 0.000 0.856 247 Q CB -0.218 28.532 28.738 0.020 0.000 0.902 247 Q HN 0.573 nan 8.270 nan 0.000 0.425 248 D N 0.280 120.694 120.400 0.024 0.000 2.117 248 D HA -0.126 4.588 4.640 0.124 0.000 0.197 248 D C 1.811 178.109 176.300 -0.004 0.000 0.987 248 D CA 0.804 54.819 54.000 0.025 0.000 0.829 248 D CB -0.046 40.790 40.800 0.061 0.000 0.961 248 D HN 0.160 nan 8.370 nan 0.000 0.460 249 I N 0.813 121.405 120.570 0.036 0.000 2.202 249 I HA -0.162 4.083 4.170 0.124 0.000 0.242 249 I C 2.325 178.438 176.117 -0.007 0.000 1.091 249 I CA 1.003 62.361 61.300 0.096 0.000 1.368 249 I CB -0.737 37.320 38.000 0.094 0.000 1.058 249 I HN 0.002 nan 8.210 nan 0.000 0.410 250 R N 0.511 121.002 120.500 -0.016 0.000 2.127 250 R HA -0.099 4.316 4.340 0.124 0.000 0.238 250 R C 1.835 178.078 176.300 -0.095 0.000 1.134 250 R CA 1.443 57.522 56.100 -0.034 0.000 0.975 250 R CB -0.202 30.091 30.300 -0.012 0.000 0.865 250 R HN 0.345 nan 8.270 nan 0.000 0.447 251 A N 0.374 123.116 122.820 -0.131 0.000 2.348 251 A HA 0.210 4.605 4.320 0.124 0.000 0.224 251 A C 0.706 178.113 177.584 -0.295 0.000 1.227 251 A CA -0.229 51.717 52.037 -0.152 0.000 0.885 251 A CB 0.134 19.085 19.000 -0.081 0.000 0.933 251 A HN 0.325 nan 8.150 nan 0.000 0.506 252 L N -0.786 120.080 121.223 -0.595 0.000 3.717 252 L HA -0.218 4.197 4.340 0.124 0.000 0.411 252 L C -0.122 176.296 176.870 -0.755 0.000 1.233 252 L CA 0.291 54.355 54.840 -1.293 0.000 0.917 252 L CB -2.047 39.538 42.059 -0.789 0.000 1.902 252 L HN 0.514 nan 8.230 nan 0.000 0.894 253 R N -0.573 119.709 120.500 -0.362 0.000 2.598 253 R HA 0.496 4.911 4.340 0.124 0.000 0.279 253 R C 0.262 176.646 176.300 0.141 0.000 0.984 253 R CA -1.097 54.991 56.100 -0.019 0.000 0.999 253 R CB 1.256 31.586 30.300 0.050 0.000 1.114 253 R HN 0.067 nan 8.270 nan 0.000 0.493 254 H N 0.859 119.922 119.070 -0.011 0.000 2.897 254 H HA -0.004 4.626 4.556 0.124 0.000 0.347 254 H C 0.151 175.394 175.328 -0.142 0.000 1.068 254 H CA 0.700 56.626 56.048 -0.203 0.000 1.426 254 H CB 0.755 30.105 29.762 -0.687 0.000 1.410 254 H HN 0.654 nan 8.280 nan 0.000 0.597 255 T N 0.831 115.094 114.554 -0.485 0.000 2.884 255 T HA 0.205 4.629 4.350 0.124 0.000 0.277 255 T C 0.733 175.366 174.700 -0.111 0.000 0.976 255 T CA -0.819 61.175 62.100 -0.177 0.000 0.956 255 T CB 1.028 69.812 68.868 -0.140 0.000 1.113 255 T HN 0.780 nan 8.240 nan 0.000 0.554 256 E N -0.378 119.908 120.200 0.144 0.000 2.403 256 E HA 0.148 4.573 4.350 0.124 0.000 0.187 256 E C 1.234 177.989 176.600 0.258 0.000 1.073 256 E CA -0.212 56.375 56.400 0.312 0.000 0.888 256 E CB -0.157 29.715 29.700 0.287 0.000 1.035 256 E HN 0.551 nan 8.360 nan 0.000 0.471 257 I N 1.464 122.099 120.570 0.109 0.000 2.361 257 I HA -0.253 3.991 4.170 0.124 0.000 0.251 257 I C 1.374 177.646 176.117 0.259 0.000 1.133 257 I CA 1.487 62.866 61.300 0.132 0.000 1.413 257 I CB 0.112 38.099 38.000 -0.022 0.000 1.073 257 I HN 0.017 nan 8.210 nan 0.000 0.424 258 D N -0.546 119.999 120.400 0.242 0.000 2.310 258 D HA -0.166 4.548 4.640 0.124 0.000 0.212 258 D C 1.027 177.200 176.300 -0.212 0.000 0.965 258 D CA 1.284 55.347 54.000 0.106 0.000 0.879 258 D CB -0.045 40.760 40.800 0.009 0.000 0.921 258 D HN 0.476 nan 8.370 nan 0.000 0.510 259 Y N -0.622 119.790 120.300 0.186 0.000 2.584 259 Y HA 0.320 4.945 4.550 0.125 0.000 0.254 259 Y C 1.459 177.410 175.900 0.086 0.000 1.177 259 Y CA -0.232 57.940 58.100 0.119 0.000 1.216 259 Y CB 0.492 39.007 38.460 0.091 0.000 1.172 259 Y HN -0.111 nan 8.280 nan 0.000 0.529 260 I N -1.246 119.448 120.570 0.207 0.000 4.786 260 I HA 0.046 4.291 4.170 0.124 0.000 0.248 260 I C 1.064 177.274 176.117 0.155 0.000 0.841 260 I CA -0.163 61.230 61.300 0.154 0.000 2.395 260 I CB -0.084 37.992 38.000 0.126 0.000 1.493 260 I HN -0.182 nan 8.210 nan 0.000 0.494 261 N N 1.534 120.323 118.700 0.148 0.000 2.244 261 N HA -0.097 4.717 4.740 0.124 0.000 0.183 261 N C 1.707 177.218 175.510 0.002 0.000 1.016 261 N CA 1.353 54.471 53.050 0.113 0.000 0.866 261 N CB -0.396 38.184 38.487 0.155 0.000 0.980 261 N HN 0.526 nan 8.380 nan 0.000 0.430 262 G N 0.199 109.011 108.800 0.019 0.000 2.440 262 G HA2 -0.292 3.743 3.960 0.124 0.000 0.218 262 G HA3 -0.292 3.743 3.960 0.124 0.000 0.218 262 G C 1.323 176.097 174.900 -0.210 0.000 1.154 262 G CA 0.474 45.365 45.100 -0.347 0.000 0.767 262 G HN 0.332 nan 8.290 nan 0.000 0.552 263 F N 0.880 120.725 119.950 -0.174 0.000 2.146 263 F HA 0.080 4.683 4.527 0.127 0.000 0.298 263 F C 2.237 178.002 175.800 -0.057 0.000 1.096 263 F CA 0.841 58.764 58.000 -0.130 0.000 1.275 263 F CB -0.134 38.801 39.000 -0.107 0.000 1.008 263 F HN 0.072 nan 8.300 nan 0.000 0.480 264 L N 0.456 121.667 121.223 -0.021 0.000 2.079 264 L HA -0.223 4.192 4.340 0.124 0.000 0.210 264 L C 2.145 178.923 176.870 -0.154 0.000 1.081 264 L CA 1.780 56.601 54.840 -0.032 0.000 0.752 264 L CB -0.933 41.178 42.059 0.087 0.000 0.896 264 L HN 0.296 nan 8.230 nan 0.000 0.433 265 L N -0.610 120.490 121.223 -0.204 0.000 2.027 265 L HA -0.221 4.194 4.340 0.124 0.000 0.206 265 L C 2.832 179.569 176.870 -0.223 0.000 1.074 265 L CA 1.240 55.942 54.840 -0.230 0.000 0.745 265 L CB -0.572 41.271 42.059 -0.361 0.000 0.898 265 L HN 0.306 nan 8.230 nan 0.000 0.433 266 R N -0.379 119.960 120.500 -0.269 0.000 2.081 266 R HA -0.109 4.305 4.340 0.124 0.000 0.235 266 R C 2.379 178.550 176.300 -0.214 0.000 1.131 266 R CA 0.906 56.872 56.100 -0.223 0.000 0.960 266 R CB -0.198 29.975 30.300 -0.212 0.000 0.856 266 R HN 0.295 nan 8.270 nan 0.000 0.436 267 R N 0.383 120.684 120.500 -0.332 0.000 2.115 267 R HA 0.037 4.451 4.340 0.124 0.000 0.226 267 R C 2.067 178.271 176.300 -0.160 0.000 1.100 267 R CA 1.224 57.179 56.100 -0.241 0.000 0.980 267 R CB -0.734 29.394 30.300 -0.286 0.000 0.875 267 R HN 0.231 nan 8.270 nan 0.000 0.445 268 A N 1.568 124.298 122.820 -0.151 0.000 1.873 268 A HA -0.162 4.232 4.320 0.124 0.000 0.215 268 A C 2.664 180.225 177.584 -0.038 0.000 1.186 268 A CA 2.302 54.278 52.037 -0.102 0.000 0.616 268 A CB -0.705 18.240 19.000 -0.092 0.000 0.823 268 A HN 0.339 nan 8.150 nan 0.000 0.442 269 R N -0.518 119.951 120.500 -0.053 0.000 2.112 269 R HA -0.064 4.350 4.340 0.124 0.000 0.242 269 R C 2.565 178.871 176.300 0.010 0.000 1.137 269 R CA 2.678 58.760 56.100 -0.030 0.000 0.944 269 R CB -1.841 28.428 30.300 -0.053 0.000 0.857 269 R HN 1.102 nan 8.270 nan 0.000 0.435 270 A N -0.100 122.745 122.820 0.042 0.000 2.024 270 A HA -0.149 4.245 4.320 0.124 0.000 0.220 270 A C 1.827 179.464 177.584 0.087 0.000 1.164 270 A CA 1.416 53.500 52.037 0.079 0.000 0.643 270 A CB -0.495 18.583 19.000 0.130 0.000 0.806 270 A HN 0.845 nan 8.150 nan 0.000 0.451 271 H N -1.425 117.608 119.070 -0.062 0.000 2.505 271 H HA 0.296 4.927 4.556 0.125 0.000 0.286 271 H C 1.241 176.537 175.328 -0.054 0.000 1.072 271 H CA -0.037 55.975 56.048 -0.060 0.000 1.141 271 H CB 0.070 29.787 29.762 -0.075 0.000 1.550 271 H HN 0.596 nan 8.280 nan 0.000 0.547 272 G N 2.318 111.146 108.800 0.046 0.000 2.371 272 G HA2 -0.255 3.780 3.960 0.124 0.000 0.299 272 G HA3 -0.255 3.780 3.960 0.124 0.000 0.299 272 G C -0.085 174.820 174.900 0.008 0.000 1.014 272 G CA 0.093 45.200 45.100 0.011 0.000 1.097 272 G HN 0.285 nan 8.290 nan 0.000 0.512 273 I N 0.194 120.765 120.570 0.002 0.000 2.441 273 I HA 0.610 4.855 4.170 0.124 0.000 0.295 273 I C 0.725 176.827 176.117 -0.025 0.000 0.994 273 I CA -1.003 60.286 61.300 -0.017 0.000 1.144 273 I CB 1.685 39.663 38.000 -0.037 0.000 1.314 273 I HN 0.352 nan 8.210 nan 0.000 0.445 274 A N 6.217 129.025 122.820 -0.021 0.000 2.320 274 A HA 0.536 4.931 4.320 0.124 0.000 0.287 274 A C 0.114 177.685 177.584 -0.020 0.000 1.181 274 A CA -0.374 51.652 52.037 -0.019 0.000 0.831 274 A CB 0.366 19.359 19.000 -0.011 0.000 1.102 274 A HN 0.646 nan 8.150 nan 0.000 0.513 275 V N 1.687 121.588 119.914 -0.022 0.000 2.405 275 V HA 0.333 4.528 4.120 0.124 0.000 0.253 275 V C -2.028 174.061 176.094 -0.007 0.000 0.963 275 V CA -1.121 61.167 62.300 -0.019 0.000 1.003 275 V CB 0.592 32.395 31.823 -0.032 0.000 1.251 275 V HN 0.638 nan 8.190 nan 0.000 0.520 276 P HA -0.160 nan 4.420 nan 0.000 0.216 276 P C 1.410 178.722 177.300 0.019 0.000 1.153 276 P CA 1.753 64.859 63.100 0.011 0.000 0.848 276 P CB 0.678 32.386 31.700 0.013 0.000 0.787 277 E N 0.163 120.374 120.200 0.019 0.000 2.072 277 E HA -0.118 4.307 4.350 0.124 0.000 0.190 277 E C 2.089 178.702 176.600 0.021 0.000 0.982 277 E CA 1.093 57.507 56.400 0.023 0.000 0.803 277 E CB -0.910 28.806 29.700 0.027 0.000 0.755 277 E HN 0.045 nan 8.360 nan 0.000 0.453 278 N N -0.382 118.329 118.700 0.019 0.000 2.166 278 N HA -0.119 4.696 4.740 0.124 0.000 0.186 278 N C 1.580 177.126 175.510 0.059 0.000 1.019 278 N CA 1.813 54.880 53.050 0.028 0.000 0.856 278 N CB -0.255 38.241 38.487 0.014 0.000 0.993 278 N HN 0.253 nan 8.380 nan 0.000 0.426 279 T N 1.242 115.823 114.554 0.045 0.000 2.746 279 T HA -0.071 4.354 4.350 0.124 0.000 0.267 279 T C 1.994 176.766 174.700 0.121 0.000 1.039 279 T CA 0.919 63.069 62.100 0.084 0.000 1.142 279 T CB -0.010 68.882 68.868 0.041 0.000 0.866 279 T HN 0.283 nan 8.240 nan 0.000 0.444 280 R N 0.410 120.948 120.500 0.063 0.000 2.075 280 R HA 0.074 4.488 4.340 0.124 0.000 0.232 280 R C 2.500 178.808 176.300 0.013 0.000 1.126 280 R CA 0.929 57.051 56.100 0.037 0.000 0.963 280 R CB -0.510 29.803 30.300 0.023 0.000 0.858 280 R HN 0.379 nan 8.270 nan 0.000 0.435 281 L N -0.352 120.878 121.223 0.011 0.000 2.046 281 L HA -0.202 4.213 4.340 0.124 0.000 0.208 281 L C 2.375 179.243 176.870 -0.004 0.000 1.077 281 L CA 1.299 56.118 54.840 -0.035 0.000 0.747 281 L CB -0.570 41.463 42.059 -0.042 0.000 0.896 281 L HN 0.140 nan 8.230 nan 0.000 0.432 282 F N 1.332 121.242 119.950 -0.067 0.000 2.075 282 F HA -0.207 4.394 4.527 0.123 0.000 0.297 282 F C 2.470 178.229 175.800 -0.069 0.000 1.113 282 F CA 1.731 59.693 58.000 -0.063 0.000 1.218 282 F CB -0.248 38.724 39.000 -0.047 0.000 0.984 282 F HN 0.024 nan 8.300 nan 0.000 0.472 283 E N -0.262 119.892 120.200 -0.076 0.000 2.110 283 E HA -0.282 4.143 4.350 0.124 0.000 0.193 283 E C 2.076 178.549 176.600 -0.211 0.000 0.988 283 E CA 1.597 57.889 56.400 -0.180 0.000 0.804 283 E CB -0.338 29.361 29.700 -0.002 0.000 0.745 283 E HN 0.454 nan 8.360 nan 0.000 0.458 284 M N 0.422 119.933 119.600 -0.148 0.000 2.132 284 M HA -0.123 4.431 4.480 0.124 0.000 0.263 284 M C 2.048 178.234 176.300 -0.190 0.000 1.065 284 M CA 1.306 56.523 55.300 -0.139 0.000 1.122 284 M CB 0.053 32.590 32.600 -0.104 0.000 1.365 284 M HN -0.075 nan 8.290 nan 0.000 0.411 285 V N 0.227 120.001 119.914 -0.234 0.000 2.427 285 V HA -0.215 3.979 4.120 0.124 0.000 0.248 285 V C 2.470 178.368 176.094 -0.326 0.000 1.051 285 V CA 1.363 63.515 62.300 -0.247 0.000 1.048 285 V CB -0.861 30.827 31.823 -0.225 0.000 0.666 285 V HN 0.378 nan 8.190 nan 0.000 0.456 286 K N 0.311 120.445 120.400 -0.443 0.000 2.097 286 K HA -0.109 4.285 4.320 0.124 0.000 0.206 286 K C 2.292 178.699 176.600 -0.320 0.000 1.049 286 K CA 1.320 57.337 56.287 -0.449 0.000 0.933 286 K CB -0.340 31.800 32.500 -0.599 0.000 0.717 286 K HN 0.438 nan 8.250 nan 0.000 0.442 287 R N 0.793 121.136 120.500 -0.261 0.000 2.066 287 R HA -0.069 4.346 4.340 0.124 0.000 0.232 287 R C 2.326 178.494 176.300 -0.221 0.000 1.131 287 R CA 1.358 57.339 56.100 -0.199 0.000 0.955 287 R CB -0.138 30.077 30.300 -0.141 0.000 0.851 287 R HN 0.158 nan 8.270 nan 0.000 0.432 288 K N 0.501 120.768 120.400 -0.222 0.000 2.147 288 K HA -0.170 4.225 4.320 0.124 0.000 0.205 288 K C 1.989 178.316 176.600 -0.454 0.000 1.049 288 K CA 1.197 57.348 56.287 -0.227 0.000 0.936 288 K CB -0.016 32.401 32.500 -0.138 0.000 0.722 288 K HN 0.272 nan 8.250 nan 0.000 0.446 289 E N 0.727 120.619 120.200 -0.514 0.000 2.047 289 E HA -0.109 4.315 4.350 0.124 0.000 0.191 289 E C 1.111 177.213 176.600 -0.829 0.000 0.987 289 E CA 1.301 57.221 56.400 -0.799 0.000 0.799 289 E CB 0.125 29.543 29.700 -0.471 0.000 0.752 289 E HN 0.217 nan 8.360 nan 0.000 0.449 290 S N 0.241 115.671 115.700 -0.451 0.000 2.930 290 S HA 0.107 4.651 4.470 0.124 0.000 0.257 290 S C 0.521 174.976 174.600 -0.243 0.000 1.208 290 S CA -0.099 57.926 58.200 -0.293 0.000 1.233 290 S CB 0.014 63.102 63.200 -0.186 0.000 0.900 290 S HN 0.170 nan 8.310 nan 0.000 0.472 291 E N 0.187 120.193 120.200 -0.325 0.000 2.526 291 E HA 0.194 4.619 4.350 0.124 0.000 0.208 291 E C -0.473 176.101 176.600 -0.044 0.000 0.997 291 E CA -0.191 56.116 56.400 -0.156 0.000 0.961 291 E CB 0.541 30.176 29.700 -0.109 0.000 1.030 291 E HN 0.870 nan 8.360 nan 0.000 0.483 292 Y N 0.000 120.281 120.300 -0.032 0.000 2.660 292 Y HA 0.000 4.624 4.550 0.124 0.000 0.201 292 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 292 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 292 Y HN 0.000 nan 8.280 nan 0.000 0.758