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 2hmk_1_B DATA FIRST_RESID 3 DATA SEQUENCE INIQEDKLVS AHDAEEILRF FNCHDSALQQ EATTLLTQEA HLLDIQAYRA DATA SEQUENCE WLEHCVGSEV QYQVISRELR AASERRYKLN EAMNVYNENF QQLKVRVEHQ DATA SEQUENCE LDPQNWGNSP KLRFTRFITN VQAAMDVNDK ELLHIRSNVI LHRARRGNQV DATA SEQUENCE DVFYAAREDK WKRGEGGVRK LVQRFVDYPE RILQTHNLMV FL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.081 176.117 -0.059 0.000 1.063 3 I CA 0.000 61.244 61.300 -0.094 0.000 1.566 3 I CB 0.000 37.937 38.000 -0.106 0.000 1.214 4 N N 6.305 124.980 118.700 -0.042 0.000 2.437 4 N HA 0.325 5.065 4.740 -0.000 0.000 0.243 4 N C 0.706 176.203 175.510 -0.022 0.000 1.041 4 N CA -0.349 52.684 53.050 -0.028 0.000 0.940 4 N CB 0.970 39.445 38.487 -0.020 0.000 1.133 4 N HN 0.713 nan 8.380 nan 0.000 0.506 5 I N 0.472 121.031 120.570 -0.019 0.000 3.291 5 I HA -0.061 4.109 4.170 -0.000 0.000 0.279 5 I C 1.112 177.226 176.117 -0.005 0.000 1.294 5 I CA 0.487 61.781 61.300 -0.011 0.000 1.428 5 I CB 0.078 38.074 38.000 -0.007 0.000 1.070 5 I HN 0.390 nan 8.210 nan 0.000 0.478 6 Q N 1.582 121.378 119.800 -0.006 0.000 2.187 6 Q HA -0.107 4.233 4.340 -0.000 0.000 0.199 6 Q C 1.657 177.655 176.000 -0.003 0.000 0.957 6 Q CA 1.450 57.252 55.803 -0.003 0.000 0.857 6 Q CB 0.080 28.817 28.738 -0.003 0.000 0.929 6 Q HN 0.706 nan 8.270 nan 0.000 0.453 7 E N 0.584 120.781 120.200 -0.005 0.000 2.075 7 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 7 E C 0.269 176.867 176.600 -0.004 0.000 0.969 7 E CA 0.260 56.657 56.400 -0.004 0.000 0.815 7 E CB 0.288 29.985 29.700 -0.006 0.000 0.776 7 E HN 0.075 nan 8.360 nan 0.000 0.457 8 D N 1.260 121.656 120.400 -0.007 0.000 2.517 8 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 8 D C 0.271 176.570 176.300 -0.001 0.000 1.158 8 D CA 0.163 54.160 54.000 -0.006 0.000 0.992 8 D CB 0.481 41.274 40.800 -0.012 0.000 1.058 8 D HN 0.011 nan 8.370 nan 0.000 0.516 9 K N 0.965 121.366 120.400 0.002 0.000 2.280 9 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 9 K C 1.557 178.162 176.600 0.009 0.000 1.047 9 K CA 0.676 56.966 56.287 0.005 0.000 0.942 9 K CB 0.412 32.915 32.500 0.005 0.000 0.739 9 K HN 0.367 nan 8.250 nan 0.000 0.457 10 L N 0.779 122.007 121.223 0.009 0.000 2.558 10 L HA 0.063 4.403 4.340 -0.000 0.000 0.225 10 L C 0.214 177.095 176.870 0.019 0.000 1.128 10 L CA -0.133 54.715 54.840 0.014 0.000 0.868 10 L CB 0.316 42.382 42.059 0.012 0.000 1.006 10 L HN -0.134 nan 8.230 nan 0.000 0.454 11 V N 0.400 120.322 119.914 0.015 0.000 2.465 11 V HA 0.175 4.295 4.120 -0.000 0.000 0.279 11 V C 0.631 176.740 176.094 0.026 0.000 1.045 11 V CA -0.601 61.709 62.300 0.018 0.000 0.938 11 V CB 1.471 33.295 31.823 0.001 0.000 0.986 11 V HN 0.318 nan 8.190 nan 0.000 0.467 12 S N 4.089 119.816 115.700 0.045 0.000 2.601 12 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 12 S C 1.307 175.939 174.600 0.054 0.000 1.305 12 S CA 0.007 58.243 58.200 0.061 0.000 1.022 12 S CB 1.624 64.882 63.200 0.097 0.000 0.940 12 S HN 1.039 nan 8.310 nan 0.000 0.525 13 A N 1.456 124.308 122.820 0.053 0.000 1.908 13 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 13 A C 2.171 179.783 177.584 0.046 0.000 1.181 13 A CA 1.886 53.945 52.037 0.036 0.000 0.627 13 A CB -1.603 17.417 19.000 0.034 0.000 0.818 13 A HN 1.078 nan 8.150 nan 0.000 0.445 14 H N -0.150 118.921 119.070 0.002 0.000 2.319 14 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 14 H C 1.405 176.744 175.328 0.019 0.000 1.092 14 H CA 2.020 58.069 56.048 0.002 0.000 1.302 14 H CB -0.110 29.658 29.762 0.010 0.000 1.373 14 H HN 0.401 nan 8.280 nan 0.000 0.497 15 D N 0.441 120.862 120.400 0.036 0.000 2.144 15 D HA -0.086 4.553 4.640 -0.000 0.000 0.199 15 D C 2.248 178.508 176.300 -0.066 0.000 0.984 15 D CA 1.180 55.176 54.000 -0.007 0.000 0.834 15 D CB -0.469 40.376 40.800 0.075 0.000 0.955 15 D HN 0.489 nan 8.370 nan 0.000 0.465 16 A N 0.821 123.604 122.820 -0.061 0.000 1.930 16 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 16 A C 2.063 179.576 177.584 -0.120 0.000 1.175 16 A CA 1.396 53.380 52.037 -0.087 0.000 0.627 16 A CB -0.460 18.501 19.000 -0.065 0.000 0.815 16 A HN 0.196 nan 8.150 nan 0.000 0.443 17 E N -0.387 119.731 120.200 -0.137 0.000 2.077 17 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 17 E C 1.964 178.447 176.600 -0.196 0.000 0.989 17 E CA 1.134 57.437 56.400 -0.161 0.000 0.800 17 E CB -0.088 29.511 29.700 -0.168 0.000 0.746 17 E HN 0.485 nan 8.360 nan 0.000 0.452 18 E N 0.605 120.672 120.200 -0.223 0.000 2.106 18 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 18 E C 2.089 178.687 176.600 -0.004 0.000 0.984 18 E CA 0.549 56.859 56.400 -0.149 0.000 0.806 18 E CB -0.113 29.525 29.700 -0.104 0.000 0.750 18 E HN 0.318 nan 8.360 nan 0.000 0.458 19 I N 0.472 121.043 120.570 0.001 0.000 2.353 19 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 19 I C 2.184 178.289 176.117 -0.020 0.000 1.119 19 I CA 0.340 61.675 61.300 0.059 0.000 1.417 19 I CB 0.102 38.034 38.000 -0.113 0.000 1.078 19 I HN 0.054 nan 8.210 nan 0.000 0.421 20 L N 1.135 122.283 121.223 -0.125 0.000 2.127 20 L HA -0.244 4.095 4.340 -0.000 0.000 0.211 20 L C 2.535 179.356 176.870 -0.082 0.000 1.089 20 L CA 1.799 56.576 54.840 -0.105 0.000 0.757 20 L CB -0.806 41.181 42.059 -0.120 0.000 0.899 20 L HN 0.201 nan 8.230 nan 0.000 0.434 21 R N -1.634 118.732 120.500 -0.223 0.000 2.120 21 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 21 R C 1.765 177.798 176.300 -0.445 0.000 1.123 21 R CA 1.935 57.760 56.100 -0.458 0.000 0.975 21 R CB -0.250 29.558 30.300 -0.821 0.000 0.866 21 R HN 0.438 nan 8.270 nan 0.000 0.446 22 F N -2.080 117.961 119.950 0.151 0.000 2.678 22 F HA 0.174 4.701 4.527 -0.000 0.000 0.291 22 F C 1.222 177.170 175.800 0.247 0.000 1.123 22 F CA -0.381 57.739 58.000 0.199 0.000 1.395 22 F CB 0.176 39.301 39.000 0.209 0.000 1.121 22 F HN -0.092 nan 8.300 nan 0.000 0.592 23 F N 0.926 120.972 119.950 0.160 0.000 2.367 23 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 23 F C 1.993 177.837 175.800 0.072 0.000 1.094 23 F CA 0.657 58.717 58.000 0.100 0.000 1.409 23 F CB -0.658 38.378 39.000 0.060 0.000 1.064 23 F HN -0.067 nan 8.300 nan 0.000 0.528 24 N N -0.589 118.242 118.700 0.218 0.000 2.083 24 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 24 N C 0.688 176.253 175.510 0.093 0.000 1.047 24 N CA 1.100 54.224 53.050 0.123 0.000 0.845 24 N CB -0.666 37.859 38.487 0.064 0.000 1.025 24 N HN 0.189 nan 8.380 nan 0.000 0.428 25 C N 2.411 121.762 119.300 0.086 0.000 2.239 25 C HA 0.331 4.791 4.460 -0.000 0.000 0.323 25 C C -0.295 174.767 174.990 0.120 0.000 1.205 25 C CA -0.793 58.275 59.018 0.082 0.000 1.584 25 C CB -1.691 26.076 27.740 0.045 0.000 2.201 25 C HN 0.357 nan 8.230 nan 0.000 0.475 26 H N 3.687 122.779 119.070 0.037 0.000 2.723 26 H HA 0.433 4.989 4.556 -0.000 0.000 0.294 26 H C -0.353 174.992 175.328 0.028 0.000 1.079 26 H CA 0.575 56.645 56.048 0.036 0.000 1.411 26 H CB 0.561 30.327 29.762 0.006 0.000 1.439 26 H HN 0.766 nan 8.280 nan 0.000 0.474 27 D N 3.075 123.231 120.400 -0.407 0.000 2.460 27 D HA 0.076 4.716 4.640 -0.000 0.000 0.232 27 D C 0.803 176.850 176.300 -0.422 0.000 1.079 27 D CA -0.113 53.719 54.000 -0.280 0.000 0.864 27 D CB 1.366 42.087 40.800 -0.132 0.000 1.048 27 D HN 0.591 nan 8.370 nan 0.000 0.523 28 S N 2.662 118.177 115.700 -0.308 0.000 2.383 28 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 28 S C 1.897 176.432 174.600 -0.107 0.000 1.030 28 S CA 1.610 59.705 58.200 -0.176 0.000 1.002 28 S CB 0.056 63.252 63.200 -0.007 0.000 0.829 28 S HN 0.608 nan 8.310 nan 0.000 0.467 29 A N 0.718 123.487 122.820 -0.085 0.000 1.930 29 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 29 A C 2.054 179.600 177.584 -0.063 0.000 1.175 29 A CA 1.275 53.279 52.037 -0.056 0.000 0.627 29 A CB -0.668 18.307 19.000 -0.041 0.000 0.815 29 A HN 0.513 nan 8.150 nan 0.000 0.443 30 L N -0.501 120.673 121.223 -0.082 0.000 2.093 30 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 30 L C 2.520 179.349 176.870 -0.068 0.000 1.085 30 L CA 2.058 56.858 54.840 -0.068 0.000 0.755 30 L CB -0.535 41.489 42.059 -0.059 0.000 0.904 30 L HN 0.488 nan 8.230 nan 0.000 0.435 31 Q N -0.897 118.851 119.800 -0.086 0.000 2.124 31 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 31 Q C 2.131 178.105 176.000 -0.042 0.000 0.977 31 Q CA 1.566 57.340 55.803 -0.049 0.000 0.850 31 Q CB 0.101 28.826 28.738 -0.021 0.000 0.901 31 Q HN 0.499 nan 8.270 nan 0.000 0.429 32 Q N 0.658 120.433 119.800 -0.041 0.000 2.046 32 Q HA -0.131 4.208 4.340 -0.000 0.000 0.200 32 Q C 1.761 177.732 176.000 -0.050 0.000 0.975 32 Q CA 1.707 57.490 55.803 -0.034 0.000 0.836 32 Q CB -0.312 28.411 28.738 -0.025 0.000 0.896 32 Q HN 0.510 nan 8.270 nan 0.000 0.428 33 E N -0.191 119.973 120.200 -0.060 0.000 2.058 33 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 33 E C 1.760 178.284 176.600 -0.127 0.000 0.997 33 E CA 1.266 57.618 56.400 -0.079 0.000 0.801 33 E CB -0.140 29.514 29.700 -0.076 0.000 0.746 33 E HN 0.312 nan 8.360 nan 0.000 0.450 34 A N 0.350 123.088 122.820 -0.137 0.000 1.908 34 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 34 A C 2.421 179.905 177.584 -0.168 0.000 1.181 34 A CA 2.195 54.112 52.037 -0.200 0.000 0.627 34 A CB -1.076 17.844 19.000 -0.133 0.000 0.818 34 A HN 0.401 nan 8.150 nan 0.000 0.445 35 T N -0.198 114.300 114.554 -0.093 0.000 2.708 35 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 35 T C 2.026 176.693 174.700 -0.055 0.000 1.037 35 T CA 1.968 64.034 62.100 -0.057 0.000 1.146 35 T CB -0.614 68.237 68.868 -0.028 0.000 0.865 35 T HN 0.576 nan 8.240 nan 0.000 0.435 36 T N 2.495 117.013 114.554 -0.059 0.000 2.684 36 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 36 T C 2.007 176.676 174.700 -0.052 0.000 1.036 36 T CA 0.923 63.000 62.100 -0.038 0.000 1.148 36 T CB -0.549 68.301 68.868 -0.030 0.000 0.863 36 T HN 0.221 nan 8.240 nan 0.000 0.436 37 L N 0.305 121.443 121.223 -0.141 0.000 2.012 37 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 37 L C 2.505 179.289 176.870 -0.144 0.000 1.073 37 L CA 1.358 56.061 54.840 -0.228 0.000 0.748 37 L CB -0.517 41.185 42.059 -0.595 0.000 0.891 37 L HN 0.276 nan 8.230 nan 0.000 0.431 38 L N -1.420 119.719 121.223 -0.141 0.000 2.109 38 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 38 L C 2.547 179.459 176.870 0.070 0.000 1.086 38 L CA 1.114 55.960 54.840 0.010 0.000 0.760 38 L CB -0.729 41.337 42.059 0.012 0.000 0.910 38 L HN 0.245 nan 8.230 nan 0.000 0.437 39 T N -0.792 113.784 114.554 0.037 0.000 2.777 39 T HA -0.196 4.153 4.350 -0.000 0.000 0.266 39 T C 1.913 176.674 174.700 0.100 0.000 1.040 39 T CA 1.234 63.364 62.100 0.051 0.000 1.141 39 T CB -0.104 68.780 68.868 0.026 0.000 0.868 39 T HN 0.373 nan 8.240 nan 0.000 0.444 40 Q N 0.458 120.323 119.800 0.110 0.000 2.079 40 Q HA -0.094 4.245 4.340 -0.000 0.000 0.200 40 Q C 2.432 178.550 176.000 0.197 0.000 0.974 40 Q CA 1.043 56.936 55.803 0.150 0.000 0.840 40 Q CB -0.123 28.695 28.738 0.133 0.000 0.898 40 Q HN 0.591 nan 8.270 nan 0.000 0.430 41 E N 0.680 121.025 120.200 0.242 0.000 2.058 41 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 41 E C 1.914 178.652 176.600 0.229 0.000 0.997 41 E CA 1.114 57.723 56.400 0.347 0.000 0.801 41 E CB -0.051 29.933 29.700 0.472 0.000 0.746 41 E HN 0.324 nan 8.360 nan 0.000 0.450 42 A N 0.318 123.234 122.820 0.161 0.000 1.933 42 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 42 A C 1.992 179.619 177.584 0.072 0.000 1.175 42 A CA 1.775 53.858 52.037 0.076 0.000 0.628 42 A CB -0.887 18.141 19.000 0.046 0.000 0.814 42 A HN 0.551 nan 8.150 nan 0.000 0.444 43 H N -0.528 118.534 119.070 -0.013 0.000 2.321 43 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 43 H C 1.968 177.263 175.328 -0.054 0.000 1.087 43 H CA 1.369 57.394 56.048 -0.037 0.000 1.319 43 H CB -0.087 29.662 29.762 -0.021 0.000 1.379 43 H HN 0.405 nan 8.280 nan 0.000 0.501 44 L N 0.381 121.638 121.223 0.056 0.000 2.012 44 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 44 L C 2.631 179.418 176.870 -0.138 0.000 1.073 44 L CA 1.023 55.838 54.840 -0.041 0.000 0.748 44 L CB -0.338 41.766 42.059 0.075 0.000 0.891 44 L HN 0.362 nan 8.230 nan 0.000 0.431 45 L N -0.741 120.380 121.223 -0.170 0.000 2.056 45 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 45 L C 2.195 178.849 176.870 -0.359 0.000 1.078 45 L CA 1.022 55.637 54.840 -0.375 0.000 0.749 45 L CB -0.583 41.243 42.059 -0.389 0.000 0.901 45 L HN 0.254 nan 8.230 nan 0.000 0.433 46 D N 0.350 120.657 120.400 -0.155 0.000 2.178 46 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 46 D C 1.928 178.210 176.300 -0.029 0.000 0.980 46 D CA 1.289 55.258 54.000 -0.052 0.000 0.842 46 D CB -0.026 40.775 40.800 0.003 0.000 0.948 46 D HN 0.517 nan 8.370 nan 0.000 0.472 47 I N -2.120 118.415 120.570 -0.059 0.000 3.735 47 I HA 0.120 4.290 4.170 -0.000 0.000 0.310 47 I C -0.239 175.766 176.117 -0.186 0.000 1.270 47 I CA 0.029 61.294 61.300 -0.058 0.000 1.207 47 I CB -0.216 37.778 38.000 -0.011 0.000 1.013 47 I HN -0.177 nan 8.210 nan 0.000 0.452 48 Q N 0.630 120.182 119.800 -0.413 0.000 2.494 48 Q HA -0.188 4.152 4.340 -0.000 0.000 0.272 48 Q C 0.510 176.097 176.000 -0.688 0.000 1.145 48 Q CA 0.502 55.816 55.803 -0.815 0.000 0.943 48 Q CB -1.706 26.791 28.738 -0.401 0.000 1.338 48 Q HN 0.788 nan 8.270 nan 0.000 0.492 49 A N -0.034 122.508 122.820 -0.464 0.000 3.118 49 A HA 0.305 4.625 4.320 -0.000 0.000 0.256 49 A C 0.441 177.962 177.584 -0.106 0.000 1.667 49 A CA -0.261 51.649 52.037 -0.213 0.000 1.338 49 A CB -0.536 18.390 19.000 -0.124 0.000 1.127 49 A HN 0.474 nan 8.150 nan 0.000 0.634 50 Y N 0.077 120.400 120.300 0.039 0.000 2.293 50 Y HA -0.207 4.342 4.550 -0.000 0.000 0.291 50 Y C 2.579 178.579 175.900 0.166 0.000 1.137 50 Y CA 1.468 59.631 58.100 0.105 0.000 1.202 50 Y CB -0.056 38.453 38.460 0.081 0.000 0.990 50 Y HN 0.482 nan 8.280 nan 0.000 0.537 51 R N -0.006 120.632 120.500 0.231 0.000 2.075 51 R HA -0.128 4.211 4.340 -0.000 0.000 0.232 51 R C 2.567 178.948 176.300 0.135 0.000 1.126 51 R CA 1.056 57.248 56.100 0.153 0.000 0.963 51 R CB -0.596 29.765 30.300 0.101 0.000 0.858 51 R HN 0.307 nan 8.270 nan 0.000 0.435 52 A N 0.647 123.538 122.820 0.118 0.000 1.933 52 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 52 A C 1.870 179.562 177.584 0.180 0.000 1.175 52 A CA 1.216 53.316 52.037 0.104 0.000 0.628 52 A CB -0.797 18.226 19.000 0.038 0.000 0.814 52 A HN 0.598 nan 8.150 nan 0.000 0.444 53 W N 0.718 122.023 121.300 0.008 0.000 2.333 53 W HA -0.186 4.474 4.660 -0.000 0.000 0.316 53 W C 1.775 178.290 176.519 -0.007 0.000 1.215 53 W CA 1.981 59.329 57.345 0.005 0.000 1.278 53 W CB -0.506 28.930 29.460 -0.040 0.000 1.154 53 W HN 0.250 nan 8.180 nan 0.000 0.486 54 L N 0.359 121.526 121.223 -0.092 0.000 2.042 54 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 54 L C 2.480 179.313 176.870 -0.061 0.000 1.076 54 L CA 2.029 56.691 54.840 -0.297 0.000 0.749 54 L CB -0.897 41.054 42.059 -0.179 0.000 0.893 54 L HN 0.072 nan 8.230 nan 0.000 0.432 55 E N -1.291 118.933 120.200 0.041 0.000 2.072 55 E HA -0.239 4.110 4.350 -0.000 0.000 0.190 55 E C 1.889 178.527 176.600 0.063 0.000 0.982 55 E CA 1.212 57.655 56.400 0.071 0.000 0.803 55 E CB 0.004 29.755 29.700 0.086 0.000 0.755 55 E HN 0.482 nan 8.360 nan 0.000 0.453 56 H N -1.616 117.436 119.070 -0.030 0.000 2.582 56 H HA 0.149 4.704 4.556 -0.000 0.000 0.269 56 H C 1.266 176.590 175.328 -0.007 0.000 0.962 56 H CA 0.758 56.803 56.048 -0.006 0.000 1.230 56 H CB 0.355 30.132 29.762 0.025 0.000 1.445 56 H HN 0.084 nan 8.280 nan 0.000 0.528 57 C N -0.255 118.966 119.300 -0.132 0.000 3.364 57 C HA 0.439 4.898 4.460 -0.000 0.000 0.340 57 C C -0.045 174.693 174.990 -0.420 0.000 1.336 57 C CA -0.445 58.466 59.018 -0.179 0.000 1.778 57 C CB 0.554 28.223 27.740 -0.119 0.000 2.398 57 C HN 0.155 nan 8.230 nan 0.000 0.667 58 V N 1.724 121.353 119.914 -0.475 0.000 2.409 58 V HA 0.672 4.792 4.120 -0.000 0.000 0.291 58 V C 0.577 176.567 176.094 -0.173 0.000 1.020 58 V CA -0.142 61.870 62.300 -0.479 0.000 0.848 58 V CB 1.124 32.486 31.823 -0.769 0.000 0.990 58 V HN 0.425 nan 8.190 nan 0.000 0.430 59 G N 2.263 110.947 108.800 -0.192 0.000 2.503 59 G HA2 0.359 4.319 3.960 -0.000 0.000 0.257 59 G HA3 0.359 4.319 3.960 -0.000 0.000 0.257 59 G C 1.128 175.960 174.900 -0.114 0.000 1.214 59 G CA 0.328 45.338 45.100 -0.150 0.000 0.839 59 G HN 0.944 nan 8.290 nan 0.000 0.559 60 S N 0.375 115.919 115.700 -0.260 0.000 2.419 60 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 60 S C 1.174 175.695 174.600 -0.133 0.000 1.019 60 S CA 1.377 59.353 58.200 -0.374 0.000 0.982 60 S CB 0.014 62.979 63.200 -0.391 0.000 0.789 60 S HN 0.512 nan 8.310 nan 0.000 0.490 61 E N 1.391 121.538 120.200 -0.088 0.000 2.394 61 E HA 0.332 4.682 4.350 -0.000 0.000 0.191 61 E C 0.126 176.717 176.600 -0.016 0.000 1.044 61 E CA -0.236 56.139 56.400 -0.042 0.000 0.939 61 E CB 0.066 29.735 29.700 -0.051 0.000 1.089 61 E HN 0.421 nan 8.360 nan 0.000 0.456 62 V N 1.417 121.333 119.914 0.003 0.000 2.872 62 V HA -0.042 4.078 4.120 -0.000 0.000 0.307 62 V C 0.068 176.185 176.094 0.039 0.000 1.072 62 V CA 0.331 62.628 62.300 -0.006 0.000 1.148 62 V CB 1.174 32.981 31.823 -0.026 0.000 0.954 62 V HN 0.239 nan 8.190 nan 0.000 0.490 63 Q N 5.336 125.163 119.800 0.045 0.000 2.341 63 Q HA 0.334 4.674 4.340 -0.000 0.000 0.268 63 Q C -1.834 174.246 176.000 0.133 0.000 1.013 63 Q CA -0.696 55.161 55.803 0.091 0.000 0.798 63 Q CB 1.444 30.226 28.738 0.073 0.000 1.253 63 Q HN 0.855 nan 8.270 nan 0.000 0.457 64 Y N 3.752 124.078 120.300 0.044 0.000 2.402 64 Y HA 0.327 4.877 4.550 -0.000 0.000 0.332 64 Y C -1.225 174.744 175.900 0.115 0.000 0.960 64 Y CA -0.347 57.782 58.100 0.048 0.000 1.228 64 Y CB 1.310 39.776 38.460 0.010 0.000 1.120 64 Y HN 0.640 nan 8.280 nan 0.000 0.491 65 Q N 5.418 125.141 119.800 -0.128 0.000 2.304 65 Q HA 0.690 5.030 4.340 -0.000 0.000 0.270 65 Q C -2.157 173.792 176.000 -0.086 0.000 1.035 65 Q CA -0.856 54.973 55.803 0.043 0.000 0.781 65 Q CB 1.995 30.850 28.738 0.196 0.000 1.261 65 Q HN 0.581 nan 8.270 nan 0.000 0.444 66 V N 6.057 125.993 119.914 0.037 0.000 2.443 66 V HA 0.466 4.585 4.120 -0.000 0.000 0.293 66 V C -0.108 176.019 176.094 0.055 0.000 1.021 66 V CA -0.657 61.644 62.300 0.001 0.000 0.848 66 V CB 1.344 33.263 31.823 0.160 0.000 0.998 66 V HN 0.773 nan 8.190 nan 0.000 0.424 67 I N 1.419 121.977 120.570 -0.019 0.000 2.707 67 I HA 0.870 5.040 4.170 -0.000 0.000 0.309 67 I C -0.130 176.036 176.117 0.081 0.000 1.001 67 I CA -0.300 61.033 61.300 0.056 0.000 1.129 67 I CB 2.272 40.337 38.000 0.107 0.000 1.308 67 I HN 0.526 nan 8.210 nan 0.000 0.466 68 S N 3.423 119.177 115.700 0.090 0.000 2.552 68 S HA 0.451 4.921 4.470 -0.000 0.000 0.314 68 S C -0.612 174.040 174.600 0.088 0.000 1.099 68 S CA -0.793 57.469 58.200 0.103 0.000 1.070 68 S CB 0.851 64.108 63.200 0.094 0.000 0.998 68 S HN 0.764 nan 8.310 nan 0.000 0.474 69 R N 3.272 123.825 120.500 0.088 0.000 2.297 69 R HA 0.285 4.625 4.340 -0.000 0.000 0.308 69 R C -0.035 176.308 176.300 0.071 0.000 1.029 69 R CA -0.446 55.703 56.100 0.081 0.000 0.929 69 R CB 0.746 31.094 30.300 0.080 0.000 1.046 69 R HN 0.753 nan 8.270 nan 0.000 0.461 70 E N 3.705 123.948 120.200 0.072 0.000 2.392 70 E HA 0.003 4.353 4.350 -0.000 0.000 0.264 70 E C -0.590 176.042 176.600 0.054 0.000 1.024 70 E CA -0.247 56.192 56.400 0.064 0.000 0.903 70 E CB 0.649 30.398 29.700 0.081 0.000 0.963 70 E HN 0.476 nan 8.360 nan 0.000 0.432 71 L N 5.633 126.878 121.223 0.037 0.000 2.369 71 L HA 0.246 4.586 4.340 -0.000 0.000 0.279 71 L C 0.539 177.416 176.870 0.013 0.000 1.108 71 L CA -0.021 54.834 54.840 0.024 0.000 0.852 71 L CB 0.084 42.151 42.059 0.013 0.000 1.169 71 L HN 0.430 nan 8.230 nan 0.000 0.452 72 R N 2.402 122.914 120.500 0.020 0.000 2.888 72 R HA 0.676 5.016 4.340 -0.000 0.000 0.266 72 R C -0.554 175.751 176.300 0.008 0.000 1.020 72 R CA -1.006 55.102 56.100 0.012 0.000 0.963 72 R CB 1.853 32.183 30.300 0.050 0.000 1.197 72 R HN 0.616 nan 8.270 nan 0.000 0.481 73 A N 0.715 123.534 122.820 -0.001 0.000 2.462 73 A HA 0.375 4.695 4.320 -0.000 0.000 0.243 73 A C 1.245 178.837 177.584 0.014 0.000 1.076 73 A CA 0.538 52.575 52.037 0.001 0.000 0.773 73 A CB 0.333 19.329 19.000 -0.006 0.000 1.010 73 A HN 0.866 nan 8.150 nan 0.000 0.493 74 A N 1.731 124.559 122.820 0.012 0.000 1.978 74 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 74 A C 2.130 179.724 177.584 0.018 0.000 1.170 74 A CA 2.181 54.228 52.037 0.016 0.000 0.636 74 A CB -0.708 18.299 19.000 0.012 0.000 0.810 74 A HN 1.663 nan 8.150 nan 0.000 0.448 75 S N -0.673 115.035 115.700 0.014 0.000 2.575 75 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 75 S C 0.402 175.015 174.600 0.021 0.000 0.966 75 S CA 0.221 58.430 58.200 0.015 0.000 0.911 75 S CB -0.180 63.026 63.200 0.010 0.000 0.780 75 S HN 0.471 nan 8.310 nan 0.000 0.514 76 E N 2.825 123.041 120.200 0.027 0.000 2.376 76 E HA 0.162 4.512 4.350 -0.000 0.000 0.266 76 E C 1.139 177.768 176.600 0.049 0.000 1.009 76 E CA -0.066 56.359 56.400 0.041 0.000 0.902 76 E CB 0.483 30.214 29.700 0.053 0.000 0.972 76 E HN 0.396 nan 8.360 nan 0.000 0.439 77 R N 4.375 124.907 120.500 0.053 0.000 2.555 77 R HA 0.238 4.578 4.340 -0.000 0.000 0.312 77 R C 0.669 177.001 176.300 0.052 0.000 0.938 77 R CA 0.075 56.203 56.100 0.046 0.000 1.112 77 R CB 0.066 30.385 30.300 0.032 0.000 1.535 77 R HN 0.444 nan 8.270 nan 0.000 0.525 78 R N -0.443 120.101 120.500 0.074 0.000 2.142 78 R HA 0.195 4.535 4.340 -0.000 0.000 0.204 78 R C -0.174 176.188 176.300 0.105 0.000 1.059 78 R CA 0.141 56.287 56.100 0.076 0.000 1.055 78 R CB 0.093 30.438 30.300 0.075 0.000 0.976 78 R HN -0.024 nan 8.270 nan 0.000 0.483 79 Y N 2.954 123.259 120.300 0.008 0.000 2.587 79 Y HA 0.037 4.587 4.550 -0.000 0.000 0.344 79 Y C -0.521 175.385 175.900 0.010 0.000 1.061 79 Y CA 0.395 58.501 58.100 0.008 0.000 1.370 79 Y CB 0.299 38.764 38.460 0.009 0.000 1.163 79 Y HN -0.223 nan 8.280 nan 0.000 0.527 80 K N 7.965 128.204 120.400 -0.268 0.000 2.842 80 K HA 0.367 4.687 4.320 -0.000 0.000 0.176 80 K C -1.380 175.037 176.600 -0.305 0.000 1.080 80 K CA -0.168 56.003 56.287 -0.193 0.000 0.954 80 K CB 0.580 33.024 32.500 -0.093 0.000 1.203 80 K HN 0.576 nan 8.250 nan 0.000 0.611 81 L N 0.419 121.382 121.223 -0.433 0.000 2.301 81 L HA 0.415 4.755 4.340 -0.000 0.000 0.264 81 L C 0.097 176.895 176.870 -0.121 0.000 1.016 81 L CA -1.427 53.233 54.840 -0.300 0.000 0.821 81 L CB 1.270 43.078 42.059 -0.420 0.000 1.346 81 L HN 0.375 nan 8.230 nan 0.000 0.429 82 N N 1.608 120.274 118.700 -0.057 0.000 2.034 82 N HA -0.123 4.617 4.740 -0.000 0.000 0.293 82 N C 0.536 176.067 175.510 0.035 0.000 1.336 82 N CA 0.570 53.618 53.050 -0.003 0.000 0.819 82 N CB 0.601 39.094 38.487 0.010 0.000 1.071 82 N HN 0.632 nan 8.380 nan 0.000 0.495 83 E N 0.735 120.961 120.200 0.042 0.000 2.216 83 E HA 0.058 4.408 4.350 -0.000 0.000 0.192 83 E C 0.205 176.849 176.600 0.074 0.000 0.988 83 E CA 0.520 56.961 56.400 0.068 0.000 0.834 83 E CB 0.308 30.043 29.700 0.059 0.000 0.772 83 E HN 0.676 nan 8.360 nan 0.000 0.479 84 A N 0.501 123.362 122.820 0.067 0.000 2.594 84 A HA 0.622 4.942 4.320 -0.000 0.000 0.291 84 A C -1.043 176.580 177.584 0.065 0.000 1.105 84 A CA -0.929 51.153 52.037 0.074 0.000 0.694 84 A CB 1.116 20.172 19.000 0.093 0.000 1.291 84 A HN 0.087 nan 8.150 nan 0.000 0.410 85 M N 0.027 119.665 119.600 0.063 0.000 2.664 85 M HA 0.617 5.097 4.480 -0.000 0.000 0.314 85 M C -0.953 175.383 176.300 0.059 0.000 1.200 85 M CA -0.630 54.701 55.300 0.052 0.000 0.916 85 M CB 0.935 33.556 32.600 0.036 0.000 1.717 85 M HN 0.326 nan 8.290 nan 0.000 0.470 86 N N 1.106 119.837 118.700 0.051 0.000 2.462 86 N HA 0.265 5.005 4.740 -0.000 0.000 0.242 86 N C 0.572 176.096 175.510 0.022 0.000 1.010 86 N CA -0.197 52.890 53.050 0.063 0.000 0.939 86 N CB 1.543 40.075 38.487 0.075 0.000 1.127 86 N HN 0.650 nan 8.380 nan 0.000 0.509 87 V N 2.276 122.203 119.914 0.022 0.000 2.358 87 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 87 V C 0.030 176.003 176.094 -0.200 0.000 1.047 87 V CA 1.534 63.790 62.300 -0.073 0.000 1.035 87 V CB -0.415 31.392 31.823 -0.026 0.000 0.658 87 V HN 0.536 nan 8.190 nan 0.000 0.452 88 Y N -0.667 119.666 120.300 0.055 0.000 2.462 88 Y HA 0.601 5.150 4.550 -0.000 0.000 0.346 88 Y C 0.022 175.991 175.900 0.114 0.000 0.976 88 Y CA -0.962 57.211 58.100 0.120 0.000 1.044 88 Y CB 1.601 40.209 38.460 0.247 0.000 1.230 88 Y HN 0.012 nan 8.280 nan 0.000 0.455 89 N N 2.167 121.036 118.700 0.281 0.000 2.824 89 N HA 0.114 4.854 4.740 -0.000 0.000 0.224 89 N C -1.972 173.658 175.510 0.199 0.000 1.418 89 N CA -0.325 52.853 53.050 0.213 0.000 0.743 89 N CB 0.454 39.025 38.487 0.140 0.000 1.395 89 N HN 0.516 nan 8.380 nan 0.000 0.548 90 E N 0.600 120.959 120.200 0.264 0.000 2.179 90 E HA 0.301 4.651 4.350 -0.000 0.000 0.275 90 E C 0.044 176.733 176.600 0.149 0.000 0.945 90 E CA -0.652 55.873 56.400 0.208 0.000 0.792 90 E CB 1.367 31.218 29.700 0.252 0.000 1.125 90 E HN 0.664 nan 8.360 nan 0.000 0.397 91 N N 0.732 119.493 118.700 0.101 0.000 2.405 91 N HA 0.069 4.809 4.740 -0.000 0.000 0.269 91 N C 0.597 176.151 175.510 0.072 0.000 1.249 91 N CA -0.599 52.506 53.050 0.091 0.000 0.974 91 N CB 0.348 38.886 38.487 0.085 0.000 1.204 91 N HN 0.385 nan 8.380 nan 0.000 0.565 92 F N -0.419 119.505 119.950 -0.044 0.000 2.126 92 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 92 F C 2.467 178.237 175.800 -0.050 0.000 1.096 92 F CA 1.696 59.647 58.000 -0.082 0.000 1.255 92 F CB -0.130 38.809 39.000 -0.101 0.000 0.997 92 F HN 0.564 nan 8.300 nan 0.000 0.479 93 Q N 0.385 120.293 119.800 0.179 0.000 2.096 93 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 93 Q C 2.128 178.132 176.000 0.007 0.000 0.982 93 Q CA 2.227 58.090 55.803 0.100 0.000 0.850 93 Q CB -0.303 28.491 28.738 0.095 0.000 0.901 93 Q HN 0.601 nan 8.270 nan 0.000 0.422 94 Q N -0.183 119.622 119.800 0.009 0.000 2.083 94 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 94 Q C 2.355 178.350 176.000 -0.008 0.000 0.969 94 Q CA 1.038 56.849 55.803 0.012 0.000 0.838 94 Q CB 0.002 28.769 28.738 0.048 0.000 0.900 94 Q HN 0.355 nan 8.270 nan 0.000 0.436 95 L N 0.555 121.731 121.223 -0.079 0.000 2.042 95 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 95 L C 2.431 179.214 176.870 -0.145 0.000 1.076 95 L CA 1.151 55.914 54.840 -0.127 0.000 0.749 95 L CB -0.363 41.472 42.059 -0.373 0.000 0.893 95 L HN 0.123 nan 8.230 nan 0.000 0.432 96 K N 0.146 120.394 120.400 -0.254 0.000 2.063 96 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 96 K C 1.864 178.439 176.600 -0.040 0.000 1.048 96 K CA 1.335 57.527 56.287 -0.158 0.000 0.928 96 K CB -0.354 32.078 32.500 -0.114 0.000 0.713 96 K HN 0.027 nan 8.250 nan 0.000 0.442 97 V N 1.008 120.908 119.914 -0.022 0.000 2.332 97 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 97 V C 2.337 178.438 176.094 0.012 0.000 1.055 97 V CA 2.197 64.496 62.300 -0.002 0.000 1.038 97 V CB -0.451 31.367 31.823 -0.010 0.000 0.651 97 V HN 0.341 nan 8.190 nan 0.000 0.450 98 R N -0.698 119.812 120.500 0.017 0.000 2.115 98 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 98 R C 2.189 178.499 176.300 0.017 0.000 1.111 98 R CA 1.193 57.305 56.100 0.021 0.000 0.976 98 R CB -0.425 29.918 30.300 0.071 0.000 0.870 98 R HN 0.407 nan 8.270 nan 0.000 0.445 99 V N 1.299 121.232 119.914 0.033 0.000 2.358 99 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 99 V C 2.134 178.237 176.094 0.015 0.000 1.047 99 V CA 1.621 63.925 62.300 0.006 0.000 1.035 99 V CB -0.322 31.542 31.823 0.069 0.000 0.658 99 V HN 0.260 nan 8.190 nan 0.000 0.452 100 E N -0.494 119.722 120.200 0.027 0.000 2.110 100 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 100 E C 2.132 178.741 176.600 0.015 0.000 0.988 100 E CA 1.201 57.615 56.400 0.022 0.000 0.804 100 E CB -0.490 29.223 29.700 0.022 0.000 0.745 100 E HN 0.734 nan 8.360 nan 0.000 0.458 101 H N 0.930 119.956 119.070 -0.075 0.000 2.353 101 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 101 H C 1.812 177.073 175.328 -0.112 0.000 1.090 101 H CA 1.327 57.316 56.048 -0.100 0.000 1.327 101 H CB 0.512 30.211 29.762 -0.105 0.000 1.383 101 H HN 0.058 nan 8.280 nan 0.000 0.508 102 Q N 0.298 120.014 119.800 -0.140 0.000 2.124 102 Q HA -0.086 4.253 4.340 -0.000 0.000 0.202 102 Q C 2.395 178.339 176.000 -0.094 0.000 0.977 102 Q CA 0.707 56.407 55.803 -0.171 0.000 0.850 102 Q CB -0.126 28.482 28.738 -0.217 0.000 0.901 102 Q HN 0.387 nan 8.270 nan 0.000 0.429 103 L N 0.907 122.102 121.223 -0.046 0.000 2.558 103 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 103 L C 0.781 177.609 176.870 -0.071 0.000 1.128 103 L CA 0.334 55.166 54.840 -0.012 0.000 0.868 103 L CB -0.104 41.976 42.059 0.035 0.000 1.006 103 L HN 0.047 nan 8.230 nan 0.000 0.454 104 D N 1.088 121.405 120.400 -0.137 0.000 2.425 104 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 104 D C -1.473 174.698 176.300 -0.215 0.000 1.147 104 D CA -1.155 52.743 54.000 -0.169 0.000 0.879 104 D CB 1.629 42.301 40.800 -0.214 0.000 1.179 104 D HN 0.049 nan 8.370 nan 0.000 0.456 105 P HA -0.081 nan 4.420 nan 0.000 0.234 105 P C 0.428 177.520 177.300 -0.347 0.000 1.167 105 P CA 0.790 63.787 63.100 -0.172 0.000 0.763 105 P CB 0.353 32.003 31.700 -0.082 0.000 0.835 106 Q N -0.585 118.869 119.800 -0.576 0.000 2.204 106 Q HA 0.088 4.428 4.340 -0.000 0.000 0.209 106 Q C 0.439 175.525 176.000 -1.523 0.000 0.861 106 Q CA -0.299 54.691 55.803 -1.356 0.000 0.971 106 Q CB -0.117 28.077 28.738 -0.908 0.000 1.095 106 Q HN 0.074 nan 8.270 nan 0.000 0.486 107 N N 0.344 118.551 118.700 -0.823 0.000 2.549 107 N HA -0.036 4.704 4.740 -0.000 0.000 0.267 107 N C -0.138 175.133 175.510 -0.397 0.000 1.182 107 N CA 0.032 52.706 53.050 -0.626 0.000 1.019 107 N CB 0.044 38.231 38.487 -0.500 0.000 1.380 107 N HN 0.286 nan 8.380 nan 0.000 0.505 108 W N 1.964 123.232 121.300 -0.052 0.000 2.392 108 W HA 0.060 4.720 4.660 -0.000 0.000 0.279 108 W C 2.178 178.677 176.519 -0.033 0.000 1.225 108 W CA 0.203 57.529 57.345 -0.033 0.000 1.233 108 W CB -0.078 29.369 29.460 -0.021 0.000 1.122 108 W HN 0.522 nan 8.180 nan 0.000 0.561 109 G N 0.367 109.240 108.800 0.121 0.000 2.598 109 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.215 109 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.215 109 G C 1.169 176.087 174.900 0.030 0.000 1.131 109 G CA 0.549 45.689 45.100 0.066 0.000 0.785 109 G HN 0.108 nan 8.290 nan 0.000 0.539 110 N N 0.122 118.826 118.700 0.008 0.000 2.370 110 N HA 0.111 4.851 4.740 -0.000 0.000 0.198 110 N C -0.148 175.383 175.510 0.035 0.000 1.156 110 N CA 0.129 53.188 53.050 0.015 0.000 0.839 110 N CB 0.648 39.129 38.487 -0.010 0.000 0.989 110 N HN 0.147 nan 8.380 nan 0.000 0.468 111 S N 1.265 116.999 115.700 0.058 0.000 2.707 111 S HA 0.451 4.921 4.470 -0.000 0.000 0.303 111 S C -2.676 171.956 174.600 0.053 0.000 1.132 111 S CA -1.293 56.944 58.200 0.063 0.000 1.046 111 S CB 1.111 64.369 63.200 0.096 0.000 1.004 111 S HN -0.043 nan 8.310 nan 0.000 0.483 112 P HA 0.190 nan 4.420 nan 0.000 0.272 112 P C -0.661 176.652 177.300 0.021 0.000 1.230 112 P CA -0.528 62.586 63.100 0.024 0.000 0.788 112 P CB 0.429 32.137 31.700 0.013 0.000 0.949 113 K N 1.451 121.867 120.400 0.025 0.000 2.489 113 K HA 0.033 4.352 4.320 -0.000 0.000 0.278 113 K C -0.045 176.566 176.600 0.019 0.000 1.000 113 K CA -0.391 55.917 56.287 0.034 0.000 1.012 113 K CB -0.003 32.520 32.500 0.038 0.000 0.903 113 K HN 0.200 nan 8.250 nan 0.000 0.485 114 L N 3.718 124.957 121.223 0.027 0.000 2.476 114 L HA 0.175 4.515 4.340 -0.000 0.000 0.264 114 L C 0.520 177.360 176.870 -0.049 0.000 1.224 114 L CA 0.614 55.420 54.840 -0.057 0.000 0.821 114 L CB 0.443 42.451 42.059 -0.085 0.000 1.101 114 L HN 0.605 nan 8.230 nan 0.000 0.488 115 R N 1.652 122.044 120.500 -0.181 0.000 2.476 115 R HA 0.471 4.811 4.340 -0.000 0.000 0.305 115 R C -1.405 174.768 176.300 -0.212 0.000 0.965 115 R CA -0.426 55.628 56.100 -0.078 0.000 0.867 115 R CB 1.158 31.454 30.300 -0.007 0.000 1.176 115 R HN 0.290 nan 8.270 nan 0.000 0.447 116 F N 0.324 120.307 119.950 0.055 0.000 2.508 116 F HA 0.507 5.034 4.527 -0.000 0.000 0.325 116 F C 0.375 176.203 175.800 0.047 0.000 1.090 116 F CA -0.400 57.639 58.000 0.065 0.000 0.945 116 F CB 2.462 41.471 39.000 0.015 0.000 1.156 116 F HN 0.192 nan 8.300 nan 0.000 0.463 117 T N 2.809 117.515 114.554 0.252 0.000 3.011 117 T HA 0.476 4.826 4.350 -0.000 0.000 0.303 117 T C -0.606 174.032 174.700 -0.102 0.000 0.997 117 T CA -0.864 61.236 62.100 -0.001 0.000 1.007 117 T CB 1.347 70.207 68.868 -0.013 0.000 1.017 117 T HN 0.436 nan 8.240 nan 0.000 0.443 118 R N 1.675 121.985 120.500 -0.317 0.000 2.589 118 R HA 0.679 5.019 4.340 -0.000 0.000 0.293 118 R C -1.257 174.724 176.300 -0.532 0.000 0.963 118 R CA -0.742 55.227 56.100 -0.220 0.000 0.905 118 R CB 1.422 31.688 30.300 -0.057 0.000 1.144 118 R HN 0.500 nan 8.270 nan 0.000 0.459 119 F N 3.674 123.656 119.950 0.052 0.000 2.445 119 F HA 0.420 4.947 4.527 -0.000 0.000 0.348 119 F C -0.217 175.613 175.800 0.048 0.000 1.125 119 F CA -0.945 57.077 58.000 0.037 0.000 0.983 119 F CB 1.155 40.170 39.000 0.026 0.000 1.198 119 F HN 0.090 nan 8.300 nan 0.000 0.436 120 I N 3.111 123.774 120.570 0.155 0.000 2.354 120 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 120 I C 0.277 176.458 176.117 0.107 0.000 0.989 120 I CA -0.336 61.037 61.300 0.121 0.000 1.188 120 I CB 1.323 39.374 38.000 0.085 0.000 1.342 120 I HN 0.674 nan 8.210 nan 0.000 0.457 121 T N 1.530 116.142 114.554 0.098 0.000 2.778 121 T HA 0.477 4.827 4.350 -0.000 0.000 0.293 121 T C -0.029 174.699 174.700 0.047 0.000 1.144 121 T CA -0.701 61.442 62.100 0.072 0.000 1.010 121 T CB 1.437 70.352 68.868 0.079 0.000 1.325 121 T HN 0.440 nan 8.240 nan 0.000 0.515 122 N N -0.779 117.937 118.700 0.026 0.000 2.740 122 N HA -0.113 4.627 4.740 -0.000 0.000 0.248 122 N C -0.342 175.150 175.510 -0.029 0.000 1.062 122 N CA 0.722 53.773 53.050 0.000 0.000 0.704 122 N CB -1.828 36.665 38.487 0.010 0.000 0.968 122 N HN 0.678 nan 8.380 nan 0.000 0.547 123 V N 0.439 120.339 119.914 -0.022 0.000 2.521 123 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 123 V C 0.733 176.774 176.094 -0.087 0.000 1.034 123 V CA 0.389 62.665 62.300 -0.041 0.000 1.045 123 V CB 1.155 32.965 31.823 -0.021 0.000 0.974 123 V HN 0.209 nan 8.190 nan 0.000 0.480 124 Q N 2.825 122.518 119.800 -0.178 0.000 2.372 124 Q HA 0.815 5.155 4.340 -0.000 0.000 0.273 124 Q C -0.806 175.130 176.000 -0.107 0.000 1.078 124 Q CA -0.718 54.917 55.803 -0.280 0.000 0.806 124 Q CB 2.734 30.971 28.738 -0.834 0.000 1.332 124 Q HN 0.854 nan 8.270 nan 0.000 0.435 125 A N 0.981 123.888 122.820 0.145 0.000 2.422 125 A HA 0.931 5.251 4.320 -0.000 0.000 0.302 125 A C -1.623 176.197 177.584 0.394 0.000 1.041 125 A CA -0.404 51.813 52.037 0.300 0.000 0.708 125 A CB 1.775 20.832 19.000 0.095 0.000 1.257 125 A HN 0.693 nan 8.150 nan 0.000 0.414 126 A N 2.588 125.635 122.820 0.378 0.000 2.488 126 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 126 A C -0.613 177.071 177.584 0.167 0.000 1.044 126 A CA -0.606 51.541 52.037 0.183 0.000 0.693 126 A CB 0.945 19.952 19.000 0.012 0.000 1.272 126 A HN 0.760 nan 8.150 nan 0.000 0.402 127 M N 1.501 121.165 119.600 0.106 0.000 2.243 127 M HA 0.152 4.632 4.480 -0.000 0.000 0.341 127 M C 0.156 176.545 176.300 0.148 0.000 1.130 127 M CA -0.109 55.256 55.300 0.108 0.000 1.162 127 M CB -0.033 32.601 32.600 0.056 0.000 1.497 127 M HN 0.898 nan 8.290 nan 0.000 0.456 128 D N 0.754 121.271 120.400 0.195 0.000 2.414 128 D HA 0.129 4.768 4.640 -0.000 0.000 0.242 128 D C 0.955 177.306 176.300 0.085 0.000 1.129 128 D CA -0.165 53.961 54.000 0.210 0.000 0.885 128 D CB 1.147 42.064 40.800 0.195 0.000 1.198 128 D HN 0.339 nan 8.370 nan 0.000 0.437 129 V N 3.558 123.501 119.914 0.048 0.000 2.358 129 V HA -0.173 3.946 4.120 -0.000 0.000 0.246 129 V C 1.708 177.815 176.094 0.022 0.000 1.047 129 V CA 1.489 63.800 62.300 0.019 0.000 1.035 129 V CB -0.529 31.292 31.823 -0.003 0.000 0.658 129 V HN 0.612 nan 8.190 nan 0.000 0.452 130 N N -0.471 118.246 118.700 0.028 0.000 2.305 130 N HA -0.021 4.719 4.740 -0.000 0.000 0.179 130 N C 0.802 176.324 175.510 0.020 0.000 1.019 130 N CA 0.707 53.769 53.050 0.020 0.000 0.869 130 N CB -0.093 38.405 38.487 0.019 0.000 1.000 130 N HN 0.379 nan 8.380 nan 0.000 0.431 131 D N 1.203 121.620 120.400 0.029 0.000 2.467 131 D HA 0.161 4.801 4.640 -0.000 0.000 0.220 131 D C 0.223 176.535 176.300 0.020 0.000 1.103 131 D CA -0.162 53.849 54.000 0.018 0.000 0.886 131 D CB 0.554 41.362 40.800 0.012 0.000 1.025 131 D HN -0.030 nan 8.370 nan 0.000 0.514 132 K N 1.630 122.039 120.400 0.015 0.000 2.574 132 K HA -0.040 4.280 4.320 -0.000 0.000 0.193 132 K C 0.704 177.312 176.600 0.012 0.000 1.035 132 K CA 0.689 56.986 56.287 0.016 0.000 0.982 132 K CB 0.515 33.022 32.500 0.011 0.000 0.795 132 K HN 0.471 nan 8.250 nan 0.000 0.491 133 E N 0.513 120.717 120.200 0.007 0.000 2.481 133 E HA 0.111 4.461 4.350 -0.000 0.000 0.198 133 E C -0.251 176.351 176.600 0.002 0.000 1.027 133 E CA -0.153 56.250 56.400 0.004 0.000 0.900 133 E CB 0.530 30.229 29.700 -0.001 0.000 0.993 133 E HN 0.154 nan 8.360 nan 0.000 0.482 134 L N 2.233 123.451 121.223 -0.008 0.000 2.272 134 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 134 L C -1.202 175.636 176.870 -0.053 0.000 1.032 134 L CA -0.873 53.938 54.840 -0.047 0.000 0.810 134 L CB 0.889 42.895 42.059 -0.090 0.000 1.205 134 L HN 0.022 nan 8.230 nan 0.000 0.422 135 L N 5.373 126.584 121.223 -0.021 0.000 2.287 135 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 135 L C -0.466 176.423 176.870 0.032 0.000 1.022 135 L CA -0.119 54.744 54.840 0.039 0.000 0.814 135 L CB 0.911 43.018 42.059 0.081 0.000 1.217 135 L HN 0.486 nan 8.230 nan 0.000 0.420 136 H N 6.730 125.900 119.070 0.166 0.000 2.690 136 H HA 0.414 4.969 4.556 -0.000 0.000 0.314 136 H C -0.619 174.912 175.328 0.338 0.000 1.069 136 H CA 0.053 56.240 56.048 0.231 0.000 1.436 136 H CB 1.152 30.981 29.762 0.112 0.000 1.462 136 H HN 0.539 nan 8.280 nan 0.000 0.511 137 I N 3.324 124.169 120.570 0.459 0.000 2.466 137 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 137 I C 0.142 176.459 176.117 0.334 0.000 1.026 137 I CA -0.587 60.915 61.300 0.338 0.000 1.078 137 I CB 2.403 40.501 38.000 0.163 0.000 1.249 137 I HN 0.304 nan 8.210 nan 0.000 0.429 138 R N 4.374 124.974 120.500 0.166 0.000 2.514 138 R HA 0.758 5.098 4.340 -0.000 0.000 0.301 138 R C -0.910 175.401 176.300 0.019 0.000 0.962 138 R CA -0.216 55.934 56.100 0.084 0.000 0.882 138 R CB 1.793 32.043 30.300 -0.084 0.000 1.143 138 R HN 0.866 nan 8.270 nan 0.000 0.452 139 S N 2.409 118.156 115.700 0.079 0.000 2.565 139 S HA 0.495 4.964 4.470 -0.000 0.000 0.269 139 S C -1.503 173.152 174.600 0.092 0.000 1.153 139 S CA -1.202 57.038 58.200 0.068 0.000 0.835 139 S CB 1.669 64.922 63.200 0.088 0.000 1.122 139 S HN 0.601 nan 8.310 nan 0.000 0.462 140 N N 0.007 118.760 118.700 0.087 0.000 2.370 140 N HA 0.717 5.457 4.740 -0.000 0.000 0.303 140 N C -1.483 174.104 175.510 0.129 0.000 1.103 140 N CA -0.606 52.508 53.050 0.106 0.000 0.848 140 N CB 1.872 40.416 38.487 0.095 0.000 1.235 140 N HN 0.659 nan 8.380 nan 0.000 0.496 141 V N 2.162 122.165 119.914 0.149 0.000 2.709 141 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 141 V C -1.001 175.196 176.094 0.172 0.000 1.062 141 V CA -0.726 61.675 62.300 0.168 0.000 0.901 141 V CB 1.322 33.243 31.823 0.163 0.000 1.003 141 V HN 0.537 nan 8.190 nan 0.000 0.425 142 I N 7.129 127.812 120.570 0.188 0.000 2.354 142 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 142 I C -0.593 175.688 176.117 0.272 0.000 0.989 142 I CA -0.477 60.880 61.300 0.094 0.000 1.188 142 I CB 1.685 39.683 38.000 -0.003 0.000 1.342 142 I HN 0.464 nan 8.210 nan 0.000 0.457 143 L N 6.811 128.172 121.223 0.230 0.000 2.349 143 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 143 L C -0.792 176.329 176.870 0.417 0.000 0.996 143 L CA -0.491 54.552 54.840 0.339 0.000 0.825 143 L CB 1.233 43.460 42.059 0.279 0.000 1.243 143 L HN 0.614 nan 8.230 nan 0.000 0.412 144 H N 6.130 125.382 119.070 0.304 0.000 2.504 144 H HA 0.385 4.940 4.556 -0.000 0.000 0.322 144 H C -1.380 174.034 175.328 0.142 0.000 1.055 144 H CA -0.671 55.510 56.048 0.222 0.000 1.231 144 H CB 1.348 31.258 29.762 0.248 0.000 1.417 144 H HN 0.660 nan 8.280 nan 0.000 0.472 145 R N 3.961 124.339 120.500 -0.203 0.000 2.439 145 R HA 0.605 4.945 4.340 -0.000 0.000 0.310 145 R C -1.732 174.291 176.300 -0.462 0.000 0.955 145 R CA -0.716 55.155 56.100 -0.381 0.000 0.853 145 R CB 1.028 31.188 30.300 -0.232 0.000 1.171 145 R HN 0.635 nan 8.270 nan 0.000 0.449 146 A N 5.174 127.753 122.820 -0.401 0.000 2.355 146 A HA 0.712 5.032 4.320 -0.000 0.000 0.317 146 A C -0.984 176.485 177.584 -0.191 0.000 1.094 146 A CA -0.887 50.998 52.037 -0.254 0.000 0.764 146 A CB 1.040 19.987 19.000 -0.088 0.000 1.230 146 A HN 0.947 nan 8.150 nan 0.000 0.448 147 R N 1.517 121.931 120.500 -0.143 0.000 2.680 147 R HA 0.691 5.030 4.340 -0.000 0.000 0.269 147 R C -0.639 175.615 176.300 -0.076 0.000 1.026 147 R CA -0.961 55.073 56.100 -0.109 0.000 0.889 147 R CB 0.874 31.098 30.300 -0.126 0.000 1.241 147 R HN 0.656 nan 8.270 nan 0.000 0.463 148 R N 0.591 121.061 120.500 -0.051 0.000 3.422 148 R HA -0.250 4.089 4.340 -0.000 0.000 0.267 148 R C 0.714 176.996 176.300 -0.030 0.000 1.074 148 R CA 1.033 57.110 56.100 -0.039 0.000 0.718 148 R CB -1.982 28.288 30.300 -0.049 0.000 1.157 148 R HN 1.304 nan 8.270 nan 0.000 0.440 149 G N 0.694 109.480 108.800 -0.022 0.000 3.329 149 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.220 149 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.220 149 G C 0.350 175.245 174.900 -0.008 0.000 1.358 149 G CA 0.699 45.793 45.100 -0.011 0.000 0.856 149 G HN 0.626 nan 8.290 nan 0.000 0.551 150 N N 0.451 119.143 118.700 -0.014 0.000 2.240 150 N HA 0.238 4.978 4.740 -0.000 0.000 0.240 150 N C 0.146 175.649 175.510 -0.012 0.000 1.277 150 N CA 0.606 53.652 53.050 -0.006 0.000 0.873 150 N CB 0.229 38.718 38.487 0.003 0.000 1.222 150 N HN 0.713 nan 8.380 nan 0.000 0.507 151 Q N 1.018 120.794 119.800 -0.040 0.000 2.274 151 Q HA 0.515 4.855 4.340 -0.000 0.000 0.256 151 Q C -1.385 174.568 176.000 -0.078 0.000 0.927 151 Q CA -0.469 55.300 55.803 -0.056 0.000 0.939 151 Q CB 1.083 29.744 28.738 -0.130 0.000 1.201 151 Q HN 0.058 nan 8.270 nan 0.000 0.426 152 V N 4.641 124.521 119.914 -0.058 0.000 2.569 152 V HA 0.369 4.488 4.120 -0.000 0.000 0.301 152 V C -1.109 174.921 176.094 -0.107 0.000 1.044 152 V CA -0.872 61.349 62.300 -0.132 0.000 0.874 152 V CB 2.052 33.835 31.823 -0.066 0.000 1.002 152 V HN 0.807 nan 8.190 nan 0.000 0.424 153 D N 3.401 123.699 120.400 -0.169 0.000 2.649 153 D HA 0.603 5.243 4.640 -0.000 0.000 0.249 153 D C -0.962 175.207 176.300 -0.218 0.000 1.112 153 D CA -0.217 53.676 54.000 -0.179 0.000 0.850 153 D CB 2.932 43.669 40.800 -0.105 0.000 1.399 153 D HN 0.277 nan 8.370 nan 0.000 0.503 154 V N 2.749 122.497 119.914 -0.276 0.000 2.444 154 V HA 0.446 4.566 4.120 -0.000 0.000 0.294 154 V C -0.617 175.293 176.094 -0.308 0.000 1.022 154 V CA -0.760 61.441 62.300 -0.164 0.000 0.850 154 V CB 0.967 32.758 31.823 -0.054 0.000 0.992 154 V HN 0.325 nan 8.190 nan 0.000 0.426 155 F N 3.790 123.718 119.950 -0.038 0.000 2.458 155 F HA 0.746 5.273 4.527 -0.000 0.000 0.330 155 F C -0.480 175.266 175.800 -0.091 0.000 1.082 155 F CA -0.791 57.297 58.000 0.146 0.000 0.995 155 F CB 1.571 40.706 39.000 0.225 0.000 1.170 155 F HN 0.342 nan 8.300 nan 0.000 0.478 156 Y N 1.048 121.566 120.300 0.363 0.000 2.386 156 Y HA 0.729 5.278 4.550 -0.000 0.000 0.334 156 Y C -0.239 175.674 175.900 0.022 0.000 1.002 156 Y CA -1.116 57.073 58.100 0.148 0.000 1.068 156 Y CB 1.961 40.441 38.460 0.034 0.000 1.203 156 Y HN 0.789 nan 8.280 nan 0.000 0.443 157 A N 1.503 124.435 122.820 0.187 0.000 2.608 157 A HA 0.902 5.222 4.320 -0.000 0.000 0.292 157 A C -1.721 175.920 177.584 0.095 0.000 1.066 157 A CA -0.505 51.582 52.037 0.082 0.000 0.676 157 A CB 0.821 19.924 19.000 0.171 0.000 1.277 157 A HN 0.967 nan 8.150 nan 0.000 0.413 158 A N 1.018 123.874 122.820 0.060 0.000 2.305 158 A HA 0.778 5.098 4.320 -0.000 0.000 0.322 158 A C -0.070 177.566 177.584 0.086 0.000 1.187 158 A CA -0.575 51.511 52.037 0.082 0.000 0.825 158 A CB 0.553 19.602 19.000 0.082 0.000 1.164 158 A HN 0.739 nan 8.150 nan 0.000 0.498 159 R N 2.085 122.656 120.500 0.118 0.000 2.437 159 R HA 0.414 4.754 4.340 -0.000 0.000 0.310 159 R C -1.173 175.250 176.300 0.205 0.000 0.955 159 R CA -0.389 55.792 56.100 0.135 0.000 0.851 159 R CB 2.027 32.415 30.300 0.147 0.000 1.161 159 R HN 0.754 nan 8.270 nan 0.000 0.446 160 E N 2.625 122.983 120.200 0.262 0.000 2.055 160 E HA 0.166 4.516 4.350 -0.000 0.000 0.274 160 E C -0.978 175.814 176.600 0.320 0.000 0.949 160 E CA -0.516 56.091 56.400 0.344 0.000 0.775 160 E CB 1.212 31.179 29.700 0.446 0.000 1.097 160 E HN 0.337 nan 8.360 nan 0.000 0.404 161 D N 2.421 123.023 120.400 0.336 0.000 2.269 161 D HA 0.344 4.984 4.640 -0.000 0.000 0.244 161 D C -0.471 176.009 176.300 0.300 0.000 0.992 161 D CA -0.560 53.621 54.000 0.303 0.000 0.894 161 D CB 1.527 42.626 40.800 0.498 0.000 1.248 161 D HN 0.112 nan 8.370 nan 0.000 0.468 162 K N 0.888 121.367 120.400 0.132 0.000 2.345 162 K HA 0.490 4.810 4.320 -0.000 0.000 0.255 162 K C -1.080 175.525 176.600 0.008 0.000 0.934 162 K CA -0.773 55.546 56.287 0.053 0.000 0.801 162 K CB 1.911 34.365 32.500 -0.077 0.000 1.137 162 K HN 0.284 nan 8.250 nan 0.000 0.424 163 W N 1.960 123.229 121.300 -0.053 0.000 2.761 163 W HA 0.501 5.161 4.660 -0.000 0.000 0.340 163 W C -0.279 176.203 176.519 -0.062 0.000 1.072 163 W CA -0.549 56.772 57.345 -0.041 0.000 1.215 163 W CB 1.741 31.191 29.460 -0.018 0.000 1.420 163 W HN 0.350 nan 8.180 nan 0.000 0.519 164 K N 1.803 122.291 120.400 0.146 0.000 2.502 164 K HA 0.503 4.823 4.320 -0.000 0.000 0.257 164 K C -0.449 176.180 176.600 0.049 0.000 0.938 164 K CA -0.933 55.392 56.287 0.063 0.000 0.819 164 K CB 1.535 34.035 32.500 0.000 0.000 1.333 164 K HN 0.482 nan 8.250 nan 0.000 0.434 165 R N 1.462 121.979 120.500 0.029 0.000 2.449 165 R HA 0.158 4.498 4.340 -0.000 0.000 0.296 165 R C 0.248 176.539 176.300 -0.015 0.000 1.047 165 R CA 0.377 56.483 56.100 0.009 0.000 1.018 165 R CB 0.942 31.244 30.300 0.003 0.000 0.962 165 R HN 0.810 nan 8.270 nan 0.000 0.428 166 G N 1.762 110.544 108.800 -0.029 0.000 3.234 166 G HA2 0.109 4.069 3.960 -0.000 0.000 0.159 166 G HA3 0.109 4.069 3.960 -0.000 0.000 0.159 166 G C -0.842 174.030 174.900 -0.047 0.000 1.175 166 G CA -0.565 44.505 45.100 -0.050 0.000 0.900 166 G HN 0.541 nan 8.290 nan 0.000 0.621 167 E N 0.169 120.333 120.200 -0.059 0.000 2.652 167 E HA 0.300 4.650 4.350 -0.000 0.000 0.255 167 E C 1.190 177.772 176.600 -0.031 0.000 0.952 167 E CA 1.141 57.512 56.400 -0.048 0.000 0.947 167 E CB 0.222 29.888 29.700 -0.056 0.000 0.912 167 E HN 1.032 nan 8.360 nan 0.000 0.489 168 G N 3.007 111.795 108.800 -0.021 0.000 2.168 168 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 168 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 168 G C 0.856 175.751 174.900 -0.007 0.000 0.997 168 G CA 0.408 45.502 45.100 -0.009 0.000 0.708 168 G HN 1.286 nan 8.290 nan 0.000 0.520 169 G N -2.561 106.231 108.800 -0.014 0.000 2.153 169 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.252 169 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.252 169 G C 0.438 175.330 174.900 -0.012 0.000 0.994 169 G CA 0.639 45.732 45.100 -0.011 0.000 0.698 169 G HN 1.662 nan 8.290 nan 0.000 0.521 170 V N 1.977 121.877 119.914 -0.025 0.000 2.488 170 V HA 0.310 4.429 4.120 -0.000 0.000 0.277 170 V C 1.243 177.319 176.094 -0.031 0.000 1.046 170 V CA -0.649 61.623 62.300 -0.048 0.000 0.986 170 V CB 1.143 32.905 31.823 -0.102 0.000 0.989 170 V HN 0.345 nan 8.190 nan 0.000 0.475 171 R N 4.720 125.223 120.500 0.005 0.000 2.449 171 R HA 0.357 4.697 4.340 -0.000 0.000 0.296 171 R C -0.337 176.107 176.300 0.241 0.000 1.047 171 R CA 0.007 56.174 56.100 0.112 0.000 1.018 171 R CB 0.494 30.859 30.300 0.108 0.000 0.962 171 R HN 0.652 nan 8.270 nan 0.000 0.428 172 K N 1.869 122.398 120.400 0.214 0.000 2.435 172 K HA 0.309 4.629 4.320 -0.000 0.000 0.251 172 K C -0.788 175.632 176.600 -0.300 0.000 0.954 172 K CA -1.190 55.109 56.287 0.020 0.000 0.820 172 K CB 1.972 34.399 32.500 -0.121 0.000 1.292 172 K HN 0.152 nan 8.250 nan 0.000 0.436 173 L N 2.914 123.588 121.223 -0.915 0.000 2.418 173 L HA 0.034 4.374 4.340 -0.000 0.000 0.274 173 L C 0.559 177.107 176.870 -0.537 0.000 1.135 173 L CA 0.400 54.521 54.840 -1.198 0.000 0.870 173 L CB 0.981 42.314 42.059 -1.209 0.000 1.154 173 L HN 0.627 nan 8.230 nan 0.000 0.462 174 V N 1.442 121.126 119.914 -0.384 0.000 3.635 174 V HA 0.359 4.479 4.120 -0.000 0.000 0.266 174 V C 0.342 176.362 176.094 -0.124 0.000 1.316 174 V CA 0.140 62.325 62.300 -0.192 0.000 1.060 174 V CB -0.329 31.419 31.823 -0.125 0.000 0.820 174 V HN 0.852 nan 8.190 nan 0.000 0.447 175 Q N 0.790 120.507 119.800 -0.137 0.000 2.295 175 Q HA 0.553 4.893 4.340 -0.000 0.000 0.268 175 Q C -1.209 174.774 176.000 -0.029 0.000 1.010 175 Q CA -0.603 55.178 55.803 -0.037 0.000 0.856 175 Q CB 2.663 31.410 28.738 0.014 0.000 1.349 175 Q HN 0.551 nan 8.270 nan 0.000 0.412 176 R N 3.442 123.942 120.500 -0.001 0.000 2.561 176 R HA 0.585 4.925 4.340 -0.000 0.000 0.297 176 R C -2.073 174.251 176.300 0.039 0.000 0.969 176 R CA -0.390 55.708 56.100 -0.004 0.000 0.879 176 R CB 1.214 31.439 30.300 -0.124 0.000 1.178 176 R HN 0.545 nan 8.270 nan 0.000 0.445 177 F N 5.042 124.973 119.950 -0.031 0.000 2.518 177 F HA 0.550 5.077 4.527 -0.000 0.000 0.323 177 F C -1.657 174.157 175.800 0.023 0.000 1.129 177 F CA -0.640 57.355 58.000 -0.009 0.000 0.920 177 F CB 1.737 40.766 39.000 0.048 0.000 1.160 177 F HN 0.186 nan 8.300 nan 0.000 0.440 178 V N 5.108 124.583 119.914 -0.730 0.000 2.588 178 V HA 0.292 4.412 4.120 -0.000 0.000 0.304 178 V C -1.170 174.462 176.094 -0.770 0.000 1.042 178 V CA -0.777 61.196 62.300 -0.545 0.000 0.877 178 V CB 1.778 33.493 31.823 -0.180 0.000 0.996 178 V HN 0.660 nan 8.190 nan 0.000 0.425 179 D N 3.333 123.402 120.400 -0.552 0.000 2.443 179 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 179 D C -0.651 175.615 176.300 -0.057 0.000 1.097 179 D CA -0.365 53.479 54.000 -0.261 0.000 0.865 179 D CB 0.543 41.289 40.800 -0.091 0.000 1.034 179 D HN 0.448 nan 8.370 nan 0.000 0.511 180 Y N 5.130 125.393 120.300 -0.062 0.000 2.526 180 Y HA 0.142 4.692 4.550 -0.000 0.000 0.330 180 Y C -1.152 174.774 175.900 0.043 0.000 1.156 180 Y CA -1.306 56.806 58.100 0.021 0.000 1.419 180 Y CB 1.114 39.613 38.460 0.065 0.000 1.250 180 Y HN 0.365 nan 8.280 nan 0.000 0.540 181 P HA -0.069 nan 4.420 nan 0.000 0.227 181 P C -0.794 176.442 177.300 -0.107 0.000 1.161 181 P CA 0.969 63.928 63.100 -0.236 0.000 0.788 181 P CB 0.395 31.940 31.700 -0.259 0.000 0.822 182 E N 0.173 120.345 120.200 -0.046 0.000 2.146 182 E HA 0.180 4.530 4.350 -0.000 0.000 0.282 182 E C 0.883 177.602 176.600 0.198 0.000 0.989 182 E CA -0.473 55.996 56.400 0.115 0.000 0.799 182 E CB 1.449 31.267 29.700 0.198 0.000 1.088 182 E HN -0.188 nan 8.360 nan 0.000 0.397 183 R N 3.453 124.019 120.500 0.110 0.000 2.062 183 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 183 R C 0.347 176.703 176.300 0.092 0.000 1.128 183 R CA 1.293 57.453 56.100 0.100 0.000 0.960 183 R CB 0.127 30.463 30.300 0.060 0.000 0.855 183 R HN 0.525 nan 8.270 nan 0.000 0.432 184 I N 2.496 123.109 120.570 0.071 0.000 2.312 184 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 184 I C -0.391 175.760 176.117 0.058 0.000 1.008 184 I CA -0.711 60.619 61.300 0.049 0.000 1.226 184 I CB 1.517 39.530 38.000 0.022 0.000 1.371 184 I HN 0.017 nan 8.210 nan 0.000 0.468 185 L N 6.887 128.142 121.223 0.053 0.000 2.416 185 L HA 0.170 4.509 4.340 -0.000 0.000 0.272 185 L C 0.707 177.570 176.870 -0.010 0.000 1.161 185 L CA 0.057 54.925 54.840 0.047 0.000 0.845 185 L CB 0.256 42.334 42.059 0.033 0.000 1.119 185 L HN 0.666 nan 8.230 nan 0.000 0.464 186 Q N 1.420 121.199 119.800 -0.036 0.000 2.182 186 Q HA 0.114 4.454 4.340 -0.000 0.000 0.270 186 Q C 0.335 176.240 176.000 -0.158 0.000 0.861 186 Q CA -0.026 55.719 55.803 -0.097 0.000 1.098 186 Q CB 0.665 29.363 28.738 -0.067 0.000 1.188 186 Q HN 0.836 nan 8.270 nan 0.000 0.464 187 T N -4.036 110.433 114.554 -0.141 0.000 3.200 187 T HA 0.157 4.507 4.350 -0.000 0.000 0.284 187 T C 0.576 175.351 174.700 0.125 0.000 1.009 187 T CA -0.272 61.761 62.100 -0.112 0.000 0.907 187 T CB -0.003 68.644 68.868 -0.368 0.000 1.120 187 T HN 0.367 nan 8.240 nan 0.000 0.534 188 H N 0.994 120.064 119.070 -0.001 0.000 4.912 188 H HA -0.232 4.324 4.556 -0.000 0.000 0.078 188 H C 0.259 175.608 175.328 0.035 0.000 0.572 188 H CA 2.268 58.327 56.048 0.017 0.000 1.083 188 H CB -1.596 28.177 29.762 0.019 0.000 0.482 188 H HN 0.751 nan 8.280 nan 0.000 0.736 189 N N -0.188 118.632 118.700 0.201 0.000 3.261 189 N HA 0.338 5.077 4.740 -0.000 0.000 0.248 189 N C -0.881 174.751 175.510 0.203 0.000 1.498 189 N CA -0.577 52.553 53.050 0.134 0.000 0.884 189 N CB 0.709 39.251 38.487 0.091 0.000 1.428 189 N HN 0.120 nan 8.380 nan 0.000 0.517 190 L N 0.094 121.369 121.223 0.087 0.000 3.094 190 L HA 0.393 4.732 4.340 -0.000 0.000 0.254 190 L C 0.016 176.861 176.870 -0.041 0.000 1.298 190 L CA -0.299 54.568 54.840 0.045 0.000 1.050 190 L CB -0.034 41.999 42.059 -0.042 0.000 1.420 190 L HN 0.570 nan 8.230 nan 0.000 0.548 191 M N 1.935 121.513 119.600 -0.037 0.000 3.663 191 M HA 0.166 4.646 4.480 -0.000 0.000 0.198 191 M C -0.259 175.947 176.300 -0.156 0.000 1.365 191 M CA 0.147 55.398 55.300 -0.082 0.000 1.595 191 M CB -0.690 31.882 32.600 -0.046 0.000 1.120 191 M HN 0.086 nan 8.290 nan 0.000 0.522 192 V N -2.573 117.193 119.914 -0.246 0.000 2.876 192 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 192 V C -0.873 174.989 176.094 -0.387 0.000 1.085 192 V CA -1.051 61.044 62.300 -0.343 0.000 0.945 192 V CB 2.051 33.635 31.823 -0.398 0.000 1.017 192 V HN 0.254 nan 8.190 nan 0.000 0.428 193 F N 3.729 123.479 119.950 -0.333 0.000 2.405 193 F HA 0.525 5.051 4.527 -0.000 0.000 0.358 193 F C 0.633 176.313 175.800 -0.200 0.000 1.151 193 F CA -0.443 57.336 58.000 -0.368 0.000 1.161 193 F CB 0.838 39.432 39.000 -0.676 0.000 1.245 193 F HN 0.395 nan 8.300 nan 0.000 0.545 194 L N 0.000 121.286 121.223 0.105 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.898 54.840 0.096 0.000 0.813 194 L CB 0.000 42.104 42.059 0.075 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502