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 1hv4_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KGVFSKISGH AEEYGAETLE RMFTAYPQTK TYFPHFDLQH DATA SEQUENCE GSAQIKAHGK KVVAALVEAV NHIDDIAGAL SKLSDLHAQK LRVDPVNFKF DATA SEQUENCE LGHCFLVVVA IHHPSALTAE VHASLDKFLC AVGTVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 L N 2.578 123.824 121.223 0.038 0.000 2.456 2 L HA -0.063 4.277 4.340 0.001 0.000 0.574 2 L C 0.535 177.429 176.870 0.040 0.000 1.000 2 L CA 0.409 55.283 54.840 0.057 0.000 1.269 2 L CB -1.178 40.937 42.059 0.095 0.000 1.865 2 L HN 1.037 nan 8.230 nan 0.000 0.941 3 S N 2.082 117.803 115.700 0.036 0.000 2.634 3 S HA 0.564 5.034 4.470 0.001 0.000 0.254 3 S C 1.289 175.903 174.600 0.023 0.000 1.299 3 S CA 0.111 58.326 58.200 0.025 0.000 0.974 3 S CB 1.389 64.603 63.200 0.023 0.000 1.001 3 S HN 0.857 nan 8.310 nan 0.000 0.584 4 A N 0.706 123.535 122.820 0.016 0.000 1.872 4 A HA 0.271 4.591 4.320 0.001 0.000 0.214 4 A C 2.469 180.061 177.584 0.013 0.000 1.187 4 A CA 1.642 53.686 52.037 0.012 0.000 0.614 4 A CB -1.796 17.209 19.000 0.008 0.000 0.826 4 A HN 1.303 nan 8.150 nan 0.000 0.442 5 A N 0.268 123.098 122.820 0.016 0.000 1.865 5 A HA -0.227 4.094 4.320 0.001 0.000 0.217 5 A C 1.798 179.396 177.584 0.024 0.000 1.191 5 A CA 2.000 54.048 52.037 0.018 0.000 0.623 5 A CB -0.758 18.253 19.000 0.020 0.000 0.826 5 A HN 0.458 nan 8.150 nan 0.000 0.444 6 D N -0.172 120.247 120.400 0.031 0.000 2.116 6 D HA -0.157 4.484 4.640 0.001 0.000 0.193 6 D C 1.948 178.265 176.300 0.028 0.000 0.998 6 D CA 1.543 55.569 54.000 0.044 0.000 0.836 6 D CB -0.285 40.551 40.800 0.060 0.000 0.951 6 D HN 0.517 nan 8.370 nan 0.000 0.449 7 K N -0.019 120.392 120.400 0.019 0.000 2.057 7 K HA -0.078 4.243 4.320 0.001 0.000 0.207 7 K C 2.212 178.800 176.600 -0.020 0.000 1.049 7 K CA 1.209 57.492 56.287 -0.007 0.000 0.931 7 K CB -0.263 32.237 32.500 -0.000 0.000 0.714 7 K HN 0.090 nan 8.250 nan 0.000 0.440 8 T N 1.352 115.905 114.554 -0.002 0.000 2.708 8 T HA -0.116 4.234 4.350 0.001 0.000 0.266 8 T C 1.581 176.286 174.700 0.009 0.000 1.037 8 T CA 1.456 63.557 62.100 0.001 0.000 1.146 8 T CB -0.342 68.530 68.868 0.008 0.000 0.865 8 T HN 0.345 nan 8.240 nan 0.000 0.435 9 N N 0.564 119.274 118.700 0.016 0.000 2.084 9 N HA -0.090 4.650 4.740 0.001 0.000 0.190 9 N C 1.949 177.479 175.510 0.033 0.000 1.030 9 N CA 1.009 54.075 53.050 0.028 0.000 0.849 9 N CB -0.274 38.236 38.487 0.038 0.000 1.012 9 N HN 0.124 nan 8.380 nan 0.000 0.423 10 V N 1.903 121.821 119.914 0.007 0.000 2.255 10 V HA -0.274 3.846 4.120 0.001 0.000 0.247 10 V C 2.193 178.330 176.094 0.071 0.000 1.051 10 V CA 1.722 64.015 62.300 -0.010 0.000 1.018 10 V CB -0.480 31.181 31.823 -0.269 0.000 0.641 10 V HN 0.274 nan 8.190 nan 0.000 0.445 11 K N -0.024 120.370 120.400 -0.011 0.000 2.074 11 K HA -0.166 4.155 4.320 0.001 0.000 0.209 11 K C 2.233 178.886 176.600 0.088 0.000 1.048 11 K CA 1.576 57.875 56.287 0.020 0.000 0.926 11 K CB -0.793 31.698 32.500 -0.015 0.000 0.713 11 K HN 0.579 nan 8.250 nan 0.000 0.444 12 G N 0.806 109.641 108.800 0.059 0.000 2.545 12 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 12 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 12 G C 1.454 176.385 174.900 0.052 0.000 1.218 12 G CA 0.989 46.120 45.100 0.051 0.000 0.787 12 G HN 0.265 nan 8.290 nan 0.000 0.571 13 V N -0.335 119.598 119.914 0.032 0.000 2.720 13 V HA -0.024 4.097 4.120 0.001 0.000 0.256 13 V C 2.340 178.357 176.094 -0.127 0.000 1.082 13 V CA 1.611 63.877 62.300 -0.057 0.000 1.101 13 V CB -0.454 31.309 31.823 -0.099 0.000 0.693 13 V HN 0.315 nan 8.190 nan 0.000 0.479 14 F N 0.703 120.638 119.950 -0.026 0.000 2.512 14 F HA -0.003 4.524 4.527 0.001 0.000 0.296 14 F C 2.649 178.453 175.800 0.007 0.000 1.110 14 F CA 1.236 59.237 58.000 0.001 0.000 1.446 14 F CB -0.197 38.789 39.000 -0.023 0.000 1.092 14 F HN 0.369 nan 8.300 nan 0.000 0.554 15 S N -0.316 115.469 115.700 0.141 0.000 2.383 15 S HA -0.171 4.299 4.470 0.001 0.000 0.227 15 S C 1.916 176.559 174.600 0.071 0.000 1.026 15 S CA 0.956 59.214 58.200 0.097 0.000 0.981 15 S CB -0.277 62.966 63.200 0.071 0.000 0.818 15 S HN 0.198 nan 8.310 nan 0.000 0.472 16 K N 1.620 122.039 120.400 0.032 0.000 2.155 16 K HA 0.252 4.573 4.320 0.001 0.000 0.203 16 K C 2.004 178.576 176.600 -0.046 0.000 1.052 16 K CA 1.247 57.552 56.287 0.031 0.000 0.948 16 K CB -0.410 32.102 32.500 0.020 0.000 0.728 16 K HN 0.797 nan 8.250 nan 0.000 0.448 17 I N -1.756 118.746 120.570 -0.112 0.000 3.427 17 I HA 0.087 4.257 4.170 0.001 0.000 0.288 17 I C 0.394 176.583 176.117 0.119 0.000 1.249 17 I CA -0.478 60.816 61.300 -0.011 0.000 1.421 17 I CB -0.132 37.832 38.000 -0.060 0.000 1.086 17 I HN -0.103 nan 8.210 nan 0.000 0.448 18 S N 1.829 117.589 115.700 0.100 0.000 2.558 18 S HA 0.300 4.771 4.470 0.001 0.000 0.291 18 S C 1.175 175.763 174.600 -0.020 0.000 1.306 18 S CA 0.278 58.527 58.200 0.082 0.000 1.056 18 S CB 0.513 63.766 63.200 0.089 0.000 0.836 18 S HN 1.164 nan 8.310 nan 0.000 0.504 19 G N 1.936 110.674 108.800 -0.104 0.000 2.142 19 G HA2 -0.170 3.790 3.960 0.001 0.000 0.225 19 G HA3 -0.170 3.790 3.960 0.001 0.000 0.225 19 G C 0.142 174.656 174.900 -0.644 0.000 1.015 19 G CA 0.314 45.237 45.100 -0.294 0.000 0.716 19 G HN 0.978 nan 8.290 nan 0.000 0.508 20 H N -2.313 116.618 119.070 -0.231 0.000 3.627 20 H HA 0.361 4.917 4.556 0.001 0.000 0.262 20 H C 2.117 177.205 175.328 -0.400 0.000 1.166 20 H CA 0.587 56.327 56.048 -0.513 0.000 1.122 20 H CB -0.101 28.927 29.762 -1.224 0.000 1.787 20 H HN 0.526 nan 8.280 nan 0.000 0.783 21 A N 1.641 124.424 122.820 -0.061 0.000 1.870 21 A HA -0.330 3.990 4.320 0.001 0.000 0.219 21 A C 2.278 179.891 177.584 0.048 0.000 1.224 21 A CA 2.615 54.680 52.037 0.046 0.000 0.650 21 A CB -0.466 18.568 19.000 0.056 0.000 0.836 21 A HN 0.412 nan 8.150 nan 0.000 0.454 22 E N -0.142 120.069 120.200 0.019 0.000 2.068 22 E HA -0.295 4.056 4.350 0.001 0.000 0.207 22 E C 2.022 178.665 176.600 0.072 0.000 1.032 22 E CA 2.391 58.814 56.400 0.040 0.000 0.839 22 E CB -0.430 29.281 29.700 0.018 0.000 0.758 22 E HN 0.723 nan 8.360 nan 0.000 0.457 23 E N -1.200 119.033 120.200 0.056 0.000 2.031 23 E HA -0.210 4.140 4.350 0.001 0.000 0.193 23 E C 2.291 179.061 176.600 0.283 0.000 0.994 23 E CA 1.454 57.939 56.400 0.142 0.000 0.800 23 E CB -0.371 29.415 29.700 0.144 0.000 0.752 23 E HN 0.585 nan 8.360 nan 0.000 0.447 24 Y N -0.223 120.137 120.300 0.100 0.000 2.163 24 Y HA -0.109 4.442 4.550 0.001 0.000 0.288 24 Y C 2.597 178.535 175.900 0.064 0.000 1.136 24 Y CA 0.144 58.253 58.100 0.016 0.000 1.147 24 Y CB -0.434 38.011 38.460 -0.025 0.000 0.987 24 Y HN 0.244 nan 8.280 nan 0.000 0.509 25 G N 0.385 109.351 108.800 0.275 0.000 2.476 25 G HA2 -0.337 3.623 3.960 0.001 0.000 0.218 25 G HA3 -0.337 3.623 3.960 0.001 0.000 0.218 25 G C 1.838 176.822 174.900 0.141 0.000 1.164 25 G CA 1.172 46.387 45.100 0.192 0.000 0.768 25 G HN 0.463 nan 8.290 nan 0.000 0.560 26 A N 0.233 123.139 122.820 0.144 0.000 1.933 26 A HA -0.028 4.293 4.320 0.001 0.000 0.218 26 A C 2.177 179.835 177.584 0.123 0.000 1.175 26 A CA 1.995 54.112 52.037 0.133 0.000 0.628 26 A CB -0.376 18.704 19.000 0.134 0.000 0.814 26 A HN 0.468 nan 8.150 nan 0.000 0.444 27 E N -0.753 119.521 120.200 0.123 0.000 2.072 27 E HA -0.149 4.201 4.350 0.001 0.000 0.190 27 E C 2.285 178.894 176.600 0.015 0.000 0.982 27 E CA 1.590 58.032 56.400 0.071 0.000 0.803 27 E CB -0.122 29.602 29.700 0.041 0.000 0.755 27 E HN 0.770 nan 8.360 nan 0.000 0.453 28 T N -0.467 114.104 114.554 0.028 0.000 2.821 28 T HA -0.110 4.240 4.350 0.001 0.000 0.267 28 T C 2.074 176.744 174.700 -0.049 0.000 1.046 28 T CA 0.766 62.874 62.100 0.015 0.000 1.139 28 T CB -0.351 68.601 68.868 0.139 0.000 0.871 28 T HN 0.090 nan 8.240 nan 0.000 0.454 29 L N 0.524 121.704 121.223 -0.071 0.000 2.017 29 L HA -0.024 4.316 4.340 0.001 0.000 0.208 29 L C 3.079 179.743 176.870 -0.344 0.000 1.073 29 L CA 2.067 56.740 54.840 -0.279 0.000 0.745 29 L CB -0.568 41.415 42.059 -0.127 0.000 0.894 29 L HN 0.430 nan 8.230 nan 0.000 0.432 30 E N 0.065 120.244 120.200 -0.034 0.000 2.150 30 E HA -0.204 4.146 4.350 0.001 0.000 0.193 30 E C 2.307 178.926 176.600 0.031 0.000 0.985 30 E CA 0.819 57.276 56.400 0.096 0.000 0.814 30 E CB 0.192 29.974 29.700 0.137 0.000 0.752 30 E HN 0.376 nan 8.360 nan 0.000 0.466 31 R N -0.203 120.280 120.500 -0.030 0.000 2.119 31 R HA -0.029 4.312 4.340 0.001 0.000 0.222 31 R C 2.422 178.711 176.300 -0.019 0.000 1.088 31 R CA 1.117 57.198 56.100 -0.033 0.000 0.984 31 R CB -0.191 30.080 30.300 -0.049 0.000 0.884 31 R HN 0.277 nan 8.270 nan 0.000 0.447 32 M N 0.098 119.658 119.600 -0.066 0.000 2.099 32 M HA -0.130 4.351 4.480 0.001 0.000 0.262 32 M C 1.174 177.495 176.300 0.036 0.000 1.067 32 M CA 1.775 57.072 55.300 -0.006 0.000 1.124 32 M CB 0.035 32.518 32.600 -0.194 0.000 1.353 32 M HN -0.006 nan 8.290 nan 0.000 0.410 33 F N 0.069 120.067 119.950 0.081 0.000 2.293 33 F HA -0.084 4.443 4.527 0.001 0.000 0.300 33 F C 2.450 178.262 175.800 0.020 0.000 1.086 33 F CA 1.329 59.365 58.000 0.060 0.000 1.375 33 F CB -1.464 37.557 39.000 0.036 0.000 1.045 33 F HN 0.179 nan 8.300 nan 0.000 0.516 34 T N -0.791 113.856 114.554 0.155 0.000 2.896 34 T HA 0.064 4.414 4.350 0.001 0.000 0.263 34 T C 2.157 176.822 174.700 -0.059 0.000 1.050 34 T CA 1.181 63.308 62.100 0.045 0.000 1.140 34 T CB -0.252 68.624 68.868 0.013 0.000 0.877 34 T HN 0.249 nan 8.240 nan 0.000 0.457 35 A N -0.220 122.508 122.820 -0.153 0.000 2.115 35 A HA 0.312 4.632 4.320 0.001 0.000 0.211 35 A C 0.382 177.548 177.584 -0.697 0.000 1.169 35 A CA 0.110 51.898 52.037 -0.415 0.000 0.787 35 A CB 0.032 18.722 19.000 -0.517 0.000 0.858 35 A HN 0.567 nan 8.150 nan 0.000 0.474 36 Y N -0.040 120.194 120.300 -0.109 0.000 2.495 36 Y HA 0.245 4.795 4.550 0.000 0.000 0.362 36 Y C -1.665 174.206 175.900 -0.048 0.000 0.956 36 Y CA -1.973 55.978 58.100 -0.248 0.000 1.127 36 Y CB 0.880 39.010 38.460 -0.551 0.000 1.173 36 Y HN 0.215 nan 8.280 nan 0.000 0.639 37 P HA -0.329 nan 4.420 nan 0.000 0.217 37 P C 1.283 178.687 177.300 0.172 0.000 1.151 37 P CA 1.767 64.948 63.100 0.135 0.000 0.849 37 P CB 0.375 32.111 31.700 0.061 0.000 0.787 38 Q N 0.582 120.472 119.800 0.149 0.000 2.368 38 Q HA -0.122 4.218 4.340 0.001 0.000 0.210 38 Q C 1.550 177.719 176.000 0.282 0.000 0.982 38 Q CA 2.261 58.168 55.803 0.174 0.000 0.884 38 Q CB -1.980 26.851 28.738 0.155 0.000 0.933 38 Q HN 0.363 nan 8.270 nan 0.000 0.460 39 T N -1.953 112.821 114.554 0.366 0.000 3.072 39 T HA 0.029 4.379 4.350 0.001 0.000 0.266 39 T C 1.535 176.617 174.700 0.636 0.000 1.127 39 T CA 0.762 63.178 62.100 0.527 0.000 1.107 39 T CB 0.020 69.184 68.868 0.493 0.000 0.910 39 T HN 0.320 nan 8.240 nan 0.000 0.513 40 K N 0.906 121.573 120.400 0.446 0.000 2.063 40 K HA -0.076 4.244 4.320 0.001 0.000 0.208 40 K C 2.473 179.225 176.600 0.253 0.000 1.048 40 K CA 1.606 58.044 56.287 0.252 0.000 0.928 40 K CB -0.701 31.834 32.500 0.058 0.000 0.713 40 K HN 0.256 nan 8.250 nan 0.000 0.442 41 T N 0.381 115.044 114.554 0.181 0.000 2.795 41 T HA -0.217 4.133 4.350 0.001 0.000 0.266 41 T C 1.112 175.755 174.700 -0.095 0.000 1.056 41 T CA 1.560 63.668 62.100 0.013 0.000 1.141 41 T CB -0.311 68.515 68.868 -0.071 0.000 0.840 41 T HN 0.295 nan 8.240 nan 0.000 0.493 42 Y N -1.203 119.087 120.300 -0.018 0.000 2.511 42 Y HA 0.273 4.823 4.550 0.000 0.000 0.279 42 Y C 0.376 175.890 175.900 -0.642 0.000 1.157 42 Y CA -0.141 57.761 58.100 -0.330 0.000 1.300 42 Y CB 0.310 38.493 38.460 -0.463 0.000 1.052 42 Y HN 0.169 nan 8.280 nan 0.000 0.529 43 F N -0.857 119.089 119.950 -0.006 0.000 2.597 43 F HA 0.366 4.893 4.527 0.001 0.000 0.336 43 F C -2.072 173.680 175.800 -0.079 0.000 1.432 43 F CA -2.589 55.269 58.000 -0.236 0.000 1.120 43 F CB 0.499 39.132 39.000 -0.613 0.000 1.253 43 F HN -0.104 nan 8.300 nan 0.000 0.546 44 P HA -0.190 nan 4.420 nan 0.000 0.218 44 P C 1.291 178.726 177.300 0.225 0.000 1.149 44 P CA 1.481 64.673 63.100 0.153 0.000 0.817 44 P CB -0.132 31.626 31.700 0.097 0.000 0.785 45 H N -2.400 116.747 119.070 0.129 0.000 2.555 45 H HA 0.212 4.769 4.556 0.001 0.000 0.283 45 H C -0.136 175.451 175.328 0.431 0.000 1.037 45 H CA -0.549 55.626 56.048 0.211 0.000 1.169 45 H CB -1.347 28.525 29.762 0.184 0.000 1.375 45 H HN 0.167 nan 8.280 nan 0.000 0.582 46 F N 1.007 120.846 119.950 -0.186 0.000 2.492 46 F HA 0.176 4.704 4.527 0.001 0.000 0.327 46 F C 0.658 176.380 175.800 -0.130 0.000 1.079 46 F CA -1.297 56.578 58.000 -0.208 0.000 0.967 46 F CB 1.910 40.763 39.000 -0.245 0.000 1.169 46 F HN 0.041 nan 8.300 nan 0.000 0.472 47 D N 3.918 124.278 120.400 -0.067 0.000 2.402 47 D HA 0.083 4.723 4.640 0.001 0.000 0.235 47 D C 0.318 176.586 176.300 -0.054 0.000 1.226 47 D CA -0.082 53.877 54.000 -0.069 0.000 0.918 47 D CB 0.920 41.651 40.800 -0.115 0.000 1.043 47 D HN 0.367 nan 8.370 nan 0.000 0.506 48 L N 3.443 124.639 121.223 -0.045 0.000 2.591 48 L HA -0.019 4.321 4.340 0.001 0.000 0.228 48 L C 0.926 177.801 176.870 0.007 0.000 1.133 48 L CA 0.387 55.188 54.840 -0.065 0.000 0.880 48 L CB -0.357 41.593 42.059 -0.181 0.000 1.033 48 L HN 0.450 nan 8.230 nan 0.000 0.450 49 Q N 0.065 119.871 119.800 0.009 0.000 2.300 49 Q HA -0.076 4.264 4.340 0.001 0.000 0.280 49 Q C 0.095 176.140 176.000 0.074 0.000 1.033 49 Q CA -0.224 55.602 55.803 0.039 0.000 0.903 49 Q CB -0.435 28.308 28.738 0.009 0.000 1.195 49 Q HN 0.263 nan 8.270 nan 0.000 0.386 50 H N 2.173 121.261 119.070 0.030 0.000 3.209 50 H HA 0.041 4.598 4.556 0.001 0.000 0.297 50 H C 1.220 176.569 175.328 0.035 0.000 0.936 50 H CA 1.714 57.788 56.048 0.043 0.000 1.392 50 H CB -0.124 29.660 29.762 0.037 0.000 1.349 50 H HN 0.949 nan 8.280 nan 0.000 0.568 51 G N 3.558 112.301 108.800 -0.094 0.000 2.160 51 G HA2 -0.295 3.666 3.960 0.001 0.000 0.251 51 G HA3 -0.295 3.666 3.960 0.001 0.000 0.251 51 G C 0.420 175.248 174.900 -0.120 0.000 1.008 51 G CA 0.738 45.699 45.100 -0.231 0.000 0.724 51 G HN 1.245 nan 8.290 nan 0.000 0.514 52 S N -0.714 114.953 115.700 -0.054 0.000 2.579 52 S HA 0.649 5.120 4.470 0.001 0.000 0.275 52 S C 1.817 176.381 174.600 -0.059 0.000 1.345 52 S CA 0.519 58.682 58.200 -0.061 0.000 1.031 52 S CB 1.685 64.849 63.200 -0.061 0.000 0.892 52 S HN 1.725 nan 8.310 nan 0.000 0.529 53 A N 1.804 124.579 122.820 -0.076 0.000 1.930 53 A HA -0.084 4.236 4.320 0.001 0.000 0.217 53 A C 2.354 179.880 177.584 -0.097 0.000 1.175 53 A CA 1.512 53.508 52.037 -0.067 0.000 0.627 53 A CB -0.975 17.985 19.000 -0.065 0.000 0.815 53 A HN 0.938 nan 8.150 nan 0.000 0.443 54 Q N -0.541 119.145 119.800 -0.190 0.000 2.020 54 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 54 Q C 2.078 177.951 176.000 -0.211 0.000 0.982 54 Q CA 1.687 57.269 55.803 -0.368 0.000 0.838 54 Q CB -0.317 27.969 28.738 -0.753 0.000 0.899 54 Q HN 0.724 nan 8.270 nan 0.000 0.423 55 I N 0.805 121.321 120.570 -0.090 0.000 2.194 55 I HA -0.340 3.830 4.170 0.001 0.000 0.246 55 I C 2.210 178.402 176.117 0.125 0.000 1.093 55 I CA 1.352 62.719 61.300 0.112 0.000 1.355 55 I CB -0.192 37.900 38.000 0.153 0.000 1.046 55 I HN 0.192 nan 8.210 nan 0.000 0.413 56 K N 0.699 121.138 120.400 0.065 0.000 2.002 56 K HA -0.142 4.178 4.320 0.001 0.000 0.209 56 K C 2.302 178.950 176.600 0.079 0.000 1.048 56 K CA 1.539 57.867 56.287 0.070 0.000 0.930 56 K CB -0.335 32.188 32.500 0.037 0.000 0.714 56 K HN 0.294 nan 8.250 nan 0.000 0.438 57 A N 1.184 124.041 122.820 0.061 0.000 1.883 57 A HA -0.248 4.073 4.320 0.001 0.000 0.217 57 A C 2.021 179.696 177.584 0.153 0.000 1.186 57 A CA 1.973 54.058 52.037 0.079 0.000 0.624 57 A CB -0.820 18.208 19.000 0.046 0.000 0.822 57 A HN 0.355 nan 8.150 nan 0.000 0.444 58 H N -0.522 118.608 119.070 0.100 0.000 2.326 58 H HA 0.025 4.581 4.556 0.001 0.000 0.301 58 H C 2.254 177.675 175.328 0.154 0.000 1.081 58 H CA 1.626 57.789 56.048 0.192 0.000 1.334 58 H CB -0.706 29.270 29.762 0.358 0.000 1.385 58 H HN 0.352 nan 8.280 nan 0.000 0.504 59 G N 0.641 109.525 108.800 0.140 0.000 2.553 59 G HA2 -0.404 3.556 3.960 0.001 0.000 0.218 59 G HA3 -0.404 3.556 3.960 0.001 0.000 0.218 59 G C 1.735 176.661 174.900 0.043 0.000 1.195 59 G CA 1.106 46.251 45.100 0.074 0.000 0.779 59 G HN 0.461 nan 8.290 nan 0.000 0.577 60 K N 0.275 120.712 120.400 0.061 0.000 2.074 60 K HA -0.178 4.142 4.320 0.001 0.000 0.209 60 K C 2.553 179.171 176.600 0.029 0.000 1.048 60 K CA 1.520 57.838 56.287 0.052 0.000 0.926 60 K CB -0.086 32.444 32.500 0.050 0.000 0.713 60 K HN 0.124 nan 8.250 nan 0.000 0.444 61 K N 0.401 120.803 120.400 0.004 0.000 2.057 61 K HA -0.104 4.216 4.320 0.001 0.000 0.207 61 K C 2.202 178.770 176.600 -0.053 0.000 1.049 61 K CA 1.163 57.442 56.287 -0.013 0.000 0.931 61 K CB -0.478 32.022 32.500 -0.000 0.000 0.714 61 K HN 0.060 nan 8.250 nan 0.000 0.440 62 V N 1.511 121.345 119.914 -0.133 0.000 2.220 62 V HA -0.228 3.893 4.120 0.001 0.000 0.246 62 V C 2.480 178.550 176.094 -0.039 0.000 1.049 62 V CA 2.058 64.290 62.300 -0.114 0.000 1.003 62 V CB -0.693 31.047 31.823 -0.139 0.000 0.634 62 V HN 0.194 nan 8.190 nan 0.000 0.444 63 V N 0.290 120.213 119.914 0.016 0.000 2.490 63 V HA -0.169 3.952 4.120 0.001 0.000 0.250 63 V C 2.479 178.635 176.094 0.103 0.000 1.061 63 V CA 2.161 64.516 62.300 0.091 0.000 1.064 63 V CB -0.638 31.310 31.823 0.208 0.000 0.670 63 V HN 0.483 nan 8.190 nan 0.000 0.461 64 A N 0.258 123.116 122.820 0.063 0.000 1.940 64 A HA -0.060 4.260 4.320 0.001 0.000 0.219 64 A C 2.480 180.081 177.584 0.028 0.000 1.176 64 A CA 2.416 54.484 52.037 0.051 0.000 0.631 64 A CB -1.059 17.962 19.000 0.035 0.000 0.814 64 A HN 1.005 nan 8.150 nan 0.000 0.446 65 A N -0.527 122.298 122.820 0.008 0.000 1.929 65 A HA 0.095 4.416 4.320 0.001 0.000 0.216 65 A C 2.131 179.700 177.584 -0.025 0.000 1.176 65 A CA 1.244 53.272 52.037 -0.016 0.000 0.628 65 A CB -0.508 18.478 19.000 -0.023 0.000 0.816 65 A HN 0.454 nan 8.150 nan 0.000 0.444 66 L N -0.509 120.709 121.223 -0.008 0.000 2.083 66 L HA -0.158 4.182 4.340 0.001 0.000 0.209 66 L C 2.507 179.314 176.870 -0.105 0.000 1.083 66 L CA 0.963 55.809 54.840 0.009 0.000 0.752 66 L CB -0.555 41.553 42.059 0.081 0.000 0.899 66 L HN 0.237 nan 8.230 nan 0.000 0.433 67 V N -0.301 119.575 119.914 -0.063 0.000 2.261 67 V HA -0.281 3.839 4.120 0.001 0.000 0.246 67 V C 2.523 178.562 176.094 -0.092 0.000 1.047 67 V CA 1.933 64.154 62.300 -0.132 0.000 1.015 67 V CB -0.430 31.424 31.823 0.053 0.000 0.642 67 V HN 0.403 nan 8.190 nan 0.000 0.446 68 E N 0.689 120.872 120.200 -0.028 0.000 2.097 68 E HA -0.245 4.105 4.350 0.001 0.000 0.196 68 E C 2.103 178.709 176.600 0.009 0.000 1.000 68 E CA 1.814 58.208 56.400 -0.010 0.000 0.804 68 E CB -0.533 29.132 29.700 -0.058 0.000 0.740 68 E HN 0.550 nan 8.360 nan 0.000 0.454 69 A N -0.330 122.483 122.820 -0.012 0.000 1.969 69 A HA -0.114 4.206 4.320 0.001 0.000 0.218 69 A C 2.449 180.094 177.584 0.101 0.000 1.169 69 A CA 1.473 53.540 52.037 0.050 0.000 0.635 69 A CB -0.505 18.538 19.000 0.072 0.000 0.810 69 A HN 0.192 nan 8.150 nan 0.000 0.445 70 V N 1.152 121.031 119.914 -0.058 0.000 2.427 70 V HA -0.238 3.882 4.120 0.001 0.000 0.248 70 V C 2.125 178.181 176.094 -0.062 0.000 1.051 70 V CA 1.936 64.118 62.300 -0.198 0.000 1.048 70 V CB -0.960 30.547 31.823 -0.526 0.000 0.666 70 V HN 0.559 nan 8.190 nan 0.000 0.456 71 N N 0.292 119.007 118.700 0.024 0.000 2.223 71 N HA -0.137 4.603 4.740 0.001 0.000 0.185 71 N C 1.008 176.473 175.510 -0.075 0.000 1.016 71 N CA 1.262 54.321 53.050 0.015 0.000 0.863 71 N CB -0.302 38.245 38.487 0.100 0.000 0.983 71 N HN 0.631 nan 8.380 nan 0.000 0.429 72 H N -0.348 118.704 119.070 -0.030 0.000 2.481 72 H HA 0.320 4.877 4.556 0.001 0.000 0.273 72 H C 1.008 176.336 175.328 -0.001 0.000 1.145 72 H CA -0.394 55.645 56.048 -0.016 0.000 0.964 72 H CB -0.206 29.546 29.762 -0.016 0.000 1.722 72 H HN 0.071 nan 8.280 nan 0.000 0.573 73 I N 0.228 120.852 120.570 0.090 0.000 3.102 73 I HA -0.224 3.947 4.170 0.001 0.000 0.278 73 I C 0.161 176.321 176.117 0.073 0.000 1.316 73 I CA 1.380 62.738 61.300 0.098 0.000 1.425 73 I CB 0.156 38.181 38.000 0.042 0.000 1.073 73 I HN 0.334 nan 8.210 nan 0.000 0.503 74 D N -0.414 120.017 120.400 0.052 0.000 2.392 74 D HA 0.002 4.643 4.640 0.001 0.000 0.206 74 D C 0.307 176.627 176.300 0.033 0.000 1.046 74 D CA 0.269 54.288 54.000 0.032 0.000 0.865 74 D CB 0.354 41.160 40.800 0.011 0.000 0.969 74 D HN 0.119 nan 8.370 nan 0.000 0.509 75 D N 0.059 120.490 120.400 0.052 0.000 3.060 75 D HA 0.163 4.803 4.640 0.001 0.000 0.326 75 D C 1.003 177.315 176.300 0.020 0.000 1.253 75 D CA -0.223 53.797 54.000 0.033 0.000 0.737 75 D CB -0.100 40.725 40.800 0.043 0.000 1.260 75 D HN -0.011 nan 8.370 nan 0.000 0.542 76 I N 0.439 121.010 120.570 0.002 0.000 2.194 76 I HA -0.292 3.879 4.170 0.001 0.000 0.246 76 I C 2.409 178.479 176.117 -0.079 0.000 1.093 76 I CA 1.376 62.651 61.300 -0.041 0.000 1.355 76 I CB -0.186 37.763 38.000 -0.085 0.000 1.046 76 I HN 0.249 nan 8.210 nan 0.000 0.413 77 A N 1.244 124.019 122.820 -0.075 0.000 1.851 77 A HA -0.162 4.158 4.320 0.001 0.000 0.216 77 A C 2.497 180.038 177.584 -0.071 0.000 1.195 77 A CA 2.134 54.120 52.037 -0.085 0.000 0.622 77 A CB -1.593 17.363 19.000 -0.073 0.000 0.831 77 A HN 0.443 nan 8.150 nan 0.000 0.444 78 G N -0.557 108.215 108.800 -0.048 0.000 2.476 78 G HA2 -0.079 3.881 3.960 0.001 0.000 0.218 78 G HA3 -0.079 3.881 3.960 0.001 0.000 0.218 78 G C 1.783 176.643 174.900 -0.067 0.000 1.164 78 G CA 1.885 46.960 45.100 -0.042 0.000 0.768 78 G HN 0.966 nan 8.290 nan 0.000 0.560 79 A N 0.017 122.786 122.820 -0.085 0.000 1.978 79 A HA 0.109 4.429 4.320 0.001 0.000 0.220 79 A C 2.032 179.534 177.584 -0.137 0.000 1.170 79 A CA 1.439 53.376 52.037 -0.166 0.000 0.636 79 A CB -0.220 18.671 19.000 -0.181 0.000 0.810 79 A HN 0.415 nan 8.150 nan 0.000 0.448 80 L N -0.207 120.952 121.223 -0.107 0.000 3.014 80 L HA 0.097 4.437 4.340 0.001 0.000 0.263 80 L C 1.977 178.802 176.870 -0.075 0.000 1.207 80 L CA 0.570 55.353 54.840 -0.094 0.000 1.017 80 L CB 0.416 42.404 42.059 -0.118 0.000 1.360 80 L HN 0.359 nan 8.230 nan 0.000 0.560 81 S N -0.334 115.325 115.700 -0.069 0.000 2.374 81 S HA -0.252 4.218 4.470 0.001 0.000 0.227 81 S C 2.066 176.643 174.600 -0.037 0.000 1.037 81 S CA 1.127 59.292 58.200 -0.058 0.000 1.024 81 S CB -0.220 62.951 63.200 -0.049 0.000 0.861 81 S HN 0.309 nan 8.310 nan 0.000 0.456 82 K N 1.390 121.775 120.400 -0.025 0.000 2.147 82 K HA 0.120 4.441 4.320 0.001 0.000 0.205 82 K C 1.960 178.576 176.600 0.027 0.000 1.049 82 K CA 1.065 57.351 56.287 -0.002 0.000 0.936 82 K CB -0.559 31.941 32.500 -0.001 0.000 0.722 82 K HN 0.521 nan 8.250 nan 0.000 0.446 83 L N 0.698 121.944 121.223 0.037 0.000 2.341 83 L HA -0.068 4.273 4.340 0.001 0.000 0.214 83 L C 2.194 179.162 176.870 0.164 0.000 1.115 83 L CA 0.872 55.789 54.840 0.129 0.000 0.820 83 L CB -0.258 41.862 42.059 0.103 0.000 0.944 83 L HN 0.124 nan 8.230 nan 0.000 0.452 84 S N -1.526 114.188 115.700 0.023 0.000 2.428 84 S HA -0.126 4.345 4.470 0.001 0.000 0.230 84 S C 1.430 176.023 174.600 -0.011 0.000 1.014 84 S CA 0.754 58.934 58.200 -0.034 0.000 0.957 84 S CB -0.186 62.936 63.200 -0.130 0.000 0.784 84 S HN 0.296 nan 8.310 nan 0.000 0.499 85 D N 1.877 122.278 120.400 0.003 0.000 2.077 85 D HA 0.011 4.652 4.640 0.001 0.000 0.196 85 D C 1.933 178.248 176.300 0.024 0.000 0.986 85 D CA 0.910 54.911 54.000 0.001 0.000 0.829 85 D CB -0.554 40.247 40.800 0.001 0.000 0.983 85 D HN 0.275 nan 8.370 nan 0.000 0.453 86 L N 0.099 121.346 121.223 0.039 0.000 1.990 86 L HA -0.273 4.067 4.340 0.001 0.000 0.213 86 L C 2.099 178.940 176.870 -0.047 0.000 1.072 86 L CA 1.800 56.633 54.840 -0.011 0.000 0.755 86 L CB -0.249 41.797 42.059 -0.022 0.000 0.889 86 L HN 0.212 nan 8.230 nan 0.000 0.432 87 H N -1.260 117.842 119.070 0.052 0.000 2.502 87 H HA 0.047 4.603 4.556 0.001 0.000 0.283 87 H C 1.761 177.155 175.328 0.109 0.000 1.015 87 H CA 1.010 57.120 56.048 0.103 0.000 1.298 87 H CB 0.100 29.982 29.762 0.199 0.000 1.411 87 H HN 0.467 nan 8.280 nan 0.000 0.556 88 A N 0.214 123.114 122.820 0.134 0.000 1.941 88 A HA -0.023 4.297 4.320 0.001 0.000 0.214 88 A C 2.027 179.701 177.584 0.149 0.000 1.368 88 A CA 0.252 52.346 52.037 0.095 0.000 0.651 88 A CB -0.029 18.849 19.000 -0.203 0.000 1.064 88 A HN 0.154 nan 8.150 nan 0.000 0.492 89 Q N 0.021 119.867 119.800 0.078 0.000 2.050 89 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 89 Q C 1.975 178.010 176.000 0.059 0.000 0.980 89 Q CA 1.961 57.809 55.803 0.075 0.000 0.840 89 Q CB -0.329 28.431 28.738 0.037 0.000 0.898 89 Q HN 0.578 nan 8.270 nan 0.000 0.424 90 K N 0.879 121.301 120.400 0.036 0.000 1.992 90 K HA 0.010 4.330 4.320 0.001 0.000 0.210 90 K C 2.113 178.722 176.600 0.015 0.000 1.036 90 K CA 0.770 57.063 56.287 0.011 0.000 0.946 90 K CB -0.341 32.148 32.500 -0.017 0.000 0.742 90 K HN 0.065 nan 8.250 nan 0.000 0.442 91 L N 0.815 122.045 121.223 0.011 0.000 2.291 91 L HA 0.053 4.394 4.340 0.001 0.000 0.214 91 L C -0.036 176.917 176.870 0.139 0.000 1.120 91 L CA 0.150 55.016 54.840 0.042 0.000 0.799 91 L CB -0.360 41.697 42.059 -0.003 0.000 0.925 91 L HN 0.276 nan 8.230 nan 0.000 0.446 92 R N -0.249 120.348 120.500 0.160 0.000 3.205 92 R HA -0.127 4.213 4.340 0.001 0.000 0.249 92 R C -0.686 175.789 176.300 0.293 0.000 0.937 92 R CA 0.162 56.388 56.100 0.211 0.000 0.641 92 R CB -2.889 27.491 30.300 0.132 0.000 1.114 92 R HN 0.089 nan 8.270 nan 0.000 0.451 93 V N 1.557 121.663 119.914 0.321 0.000 2.572 93 V HA 0.017 4.137 4.120 0.001 0.000 0.291 93 V C 1.306 177.584 176.094 0.307 0.000 1.039 93 V CA -0.332 62.133 62.300 0.275 0.000 1.055 93 V CB 1.248 33.133 31.823 0.102 0.000 0.969 93 V HN 0.253 nan 8.190 nan 0.000 0.482 94 D N 8.292 128.857 120.400 0.275 0.000 2.434 94 D HA 0.053 4.693 4.640 0.001 0.000 0.252 94 D C -1.026 175.393 176.300 0.198 0.000 1.185 94 D CA -1.562 52.562 54.000 0.207 0.000 0.886 94 D CB 1.738 42.654 40.800 0.194 0.000 1.148 94 D HN 0.308 nan 8.370 nan 0.000 0.483 95 P HA -0.195 nan 4.420 nan 0.000 0.219 95 P C 1.544 178.908 177.300 0.105 0.000 1.144 95 P CA 0.432 63.669 63.100 0.229 0.000 0.806 95 P CB 0.379 32.148 31.700 0.115 0.000 0.771 96 V N 0.310 120.205 119.914 -0.032 0.000 2.515 96 V HA -0.210 3.910 4.120 0.001 0.000 0.250 96 V C 1.927 177.621 176.094 -0.666 0.000 1.058 96 V CA 2.102 64.248 62.300 -0.257 0.000 1.064 96 V CB -1.365 30.355 31.823 -0.172 0.000 0.675 96 V HN 0.086 nan 8.190 nan 0.000 0.461 97 N N -0.624 117.790 118.700 -0.476 0.000 2.396 97 N HA -0.069 4.672 4.740 0.001 0.000 0.180 97 N C 1.495 176.676 175.510 -0.549 0.000 1.028 97 N CA 1.195 53.880 53.050 -0.608 0.000 0.893 97 N CB -0.233 38.081 38.487 -0.290 0.000 0.967 97 N HN 0.506 nan 8.380 nan 0.000 0.440 98 F N 1.355 121.107 119.950 -0.330 0.000 2.269 98 F HA -0.074 4.453 4.527 0.000 0.000 0.301 98 F C 2.082 177.737 175.800 -0.241 0.000 1.082 98 F CA 1.000 58.861 58.000 -0.231 0.000 1.360 98 F CB -0.030 38.854 39.000 -0.195 0.000 1.041 98 F HN -0.049 nan 8.300 nan 0.000 0.512 99 K N -0.105 120.153 120.400 -0.237 0.000 2.001 99 K HA -0.142 4.178 4.320 0.001 0.000 0.208 99 K C 1.975 178.479 176.600 -0.160 0.000 1.048 99 K CA 1.740 57.894 56.287 -0.222 0.000 0.932 99 K CB -0.560 31.735 32.500 -0.341 0.000 0.715 99 K HN 0.189 nan 8.250 nan 0.000 0.437 100 F N 1.073 120.859 119.950 -0.274 0.000 2.087 100 F HA -0.286 4.241 4.527 0.000 0.000 0.299 100 F C 2.382 178.126 175.800 -0.093 0.000 1.100 100 F CA 0.615 58.340 58.000 -0.459 0.000 1.226 100 F CB -0.388 38.171 39.000 -0.735 0.000 0.983 100 F HN 0.028 nan 8.300 nan 0.000 0.479 101 L N 0.331 121.601 121.223 0.078 0.000 2.093 101 L HA -0.075 4.265 4.340 0.001 0.000 0.208 101 L C 2.568 179.513 176.870 0.124 0.000 1.085 101 L CA 1.616 56.493 54.840 0.061 0.000 0.755 101 L CB -0.834 41.192 42.059 -0.054 0.000 0.904 101 L HN 0.161 nan 8.230 nan 0.000 0.435 102 G N -1.866 107.009 108.800 0.126 0.000 2.408 102 G HA2 -0.350 3.610 3.960 0.001 0.000 0.217 102 G HA3 -0.350 3.610 3.960 0.001 0.000 0.217 102 G C 1.323 176.387 174.900 0.273 0.000 1.150 102 G CA 0.933 46.145 45.100 0.187 0.000 0.776 102 G HN 0.522 nan 8.290 nan 0.000 0.542 103 H N 0.256 119.417 119.070 0.152 0.000 2.293 103 H HA -0.086 4.471 4.556 0.001 0.000 0.300 103 H C 2.507 177.927 175.328 0.152 0.000 1.082 103 H CA 1.778 57.926 56.048 0.167 0.000 1.308 103 H CB -0.714 29.175 29.762 0.211 0.000 1.375 103 H HN 0.243 nan 8.280 nan 0.000 0.495 104 C N -0.033 119.339 119.300 0.118 0.000 2.413 104 C HA -0.116 4.344 4.460 0.001 0.000 0.276 104 C C 2.736 177.714 174.990 -0.018 0.000 1.248 104 C CA 1.030 60.042 59.018 -0.010 0.000 1.742 104 C CB -1.632 26.158 27.740 0.083 0.000 2.017 104 C HN 0.655 nan 8.230 nan 0.000 0.481 105 F N 1.323 121.231 119.950 -0.070 0.000 2.095 105 F HA -0.186 4.341 4.527 0.001 0.000 0.298 105 F C 2.141 177.845 175.800 -0.160 0.000 1.104 105 F CA 1.634 59.578 58.000 -0.094 0.000 1.232 105 F CB -0.242 38.747 39.000 -0.019 0.000 0.987 105 F HN 0.121 nan 8.300 nan 0.000 0.475 106 L N -0.744 120.415 121.223 -0.107 0.000 2.083 106 L HA -0.230 4.110 4.340 0.001 0.000 0.209 106 L C 2.331 178.991 176.870 -0.351 0.000 1.083 106 L CA 0.756 55.439 54.840 -0.262 0.000 0.752 106 L CB -0.850 41.128 42.059 -0.134 0.000 0.899 106 L HN 0.030 nan 8.230 nan 0.000 0.433 107 V N -0.707 119.014 119.914 -0.321 0.000 2.343 107 V HA -0.251 3.869 4.120 0.001 0.000 0.247 107 V C 2.414 178.300 176.094 -0.348 0.000 1.051 107 V CA 1.537 63.651 62.300 -0.310 0.000 1.036 107 V CB -0.095 31.549 31.823 -0.299 0.000 0.654 107 V HN 0.191 nan 8.190 nan 0.000 0.451 108 V N -0.477 119.178 119.914 -0.431 0.000 2.295 108 V HA -0.223 3.898 4.120 0.001 0.000 0.246 108 V C 2.403 178.027 176.094 -0.782 0.000 1.049 108 V CA 1.983 63.919 62.300 -0.608 0.000 1.024 108 V CB -0.357 31.099 31.823 -0.611 0.000 0.648 108 V HN 0.404 nan 8.190 nan 0.000 0.447 109 V N 0.272 119.718 119.914 -0.780 0.000 2.343 109 V HA -0.272 3.848 4.120 0.001 0.000 0.247 109 V C 2.711 178.572 176.094 -0.389 0.000 1.051 109 V CA 2.000 63.894 62.300 -0.676 0.000 1.036 109 V CB -1.163 30.245 31.823 -0.692 0.000 0.654 109 V HN 0.568 nan 8.190 nan 0.000 0.451 110 A N -0.058 122.559 122.820 -0.339 0.000 1.908 110 A HA -0.214 4.107 4.320 0.001 0.000 0.218 110 A C 2.186 179.682 177.584 -0.146 0.000 1.181 110 A CA 2.112 54.021 52.037 -0.213 0.000 0.627 110 A CB -0.565 18.314 19.000 -0.202 0.000 0.818 110 A HN 0.517 nan 8.150 nan 0.000 0.445 111 I N -1.428 119.046 120.570 -0.159 0.000 2.315 111 I HA -0.244 3.926 4.170 0.001 0.000 0.248 111 I C 2.260 178.437 176.117 0.099 0.000 1.117 111 I CA 1.519 62.801 61.300 -0.030 0.000 1.404 111 I CB -0.500 37.503 38.000 0.004 0.000 1.071 111 I HN 0.509 nan 8.210 nan 0.000 0.419 112 H N -1.527 117.417 119.070 -0.211 0.000 2.553 112 H HA 0.094 4.651 4.556 0.001 0.000 0.276 112 H C 0.257 175.486 175.328 -0.165 0.000 0.979 112 H CA 0.346 56.298 56.048 -0.160 0.000 1.268 112 H CB 0.535 30.195 29.762 -0.171 0.000 1.450 112 H HN 0.350 nan 8.280 nan 0.000 0.527 113 H N -0.031 118.977 119.070 -0.102 0.000 2.716 113 H HA 0.109 4.665 4.556 0.001 0.000 0.230 113 H C -1.844 173.422 175.328 -0.104 0.000 1.401 113 H CA -1.855 54.139 56.048 -0.089 0.000 1.168 113 H CB 0.582 30.290 29.762 -0.090 0.000 1.935 113 H HN 0.226 nan 8.280 nan 0.000 0.538 114 P HA -0.215 nan 4.420 nan 0.000 0.219 114 P C 1.279 178.566 177.300 -0.023 0.000 1.144 114 P CA 1.515 64.592 63.100 -0.039 0.000 0.806 114 P CB 0.442 32.114 31.700 -0.047 0.000 0.771 115 S N -0.448 115.247 115.700 -0.008 0.000 2.425 115 S HA 0.170 4.640 4.470 0.001 0.000 0.225 115 S C 2.213 176.821 174.600 0.013 0.000 1.024 115 S CA 0.573 58.773 58.200 -0.000 0.000 0.951 115 S CB -1.016 62.183 63.200 -0.002 0.000 0.796 115 S HN 0.143 nan 8.310 nan 0.000 0.498 116 A N 0.782 123.620 122.820 0.031 0.000 2.067 116 A HA 0.355 4.675 4.320 0.001 0.000 0.217 116 A C 1.362 178.935 177.584 -0.018 0.000 1.156 116 A CA 0.455 52.505 52.037 0.022 0.000 0.683 116 A CB -0.375 18.654 19.000 0.049 0.000 0.808 116 A HN 0.469 nan 8.150 nan 0.000 0.455 117 L N 2.156 123.357 121.223 -0.037 0.000 2.923 117 L HA 0.236 4.577 4.340 0.001 0.000 0.231 117 L C 0.798 177.658 176.870 -0.016 0.000 1.300 117 L CA 0.085 54.888 54.840 -0.061 0.000 1.184 117 L CB -0.582 41.395 42.059 -0.136 0.000 1.511 117 L HN 0.323 nan 8.230 nan 0.000 0.448 118 T N -2.458 112.104 114.554 0.013 0.000 2.856 118 T HA 0.331 4.681 4.350 0.001 0.000 0.306 118 T C 1.586 176.331 174.700 0.076 0.000 1.062 118 T CA -0.028 62.093 62.100 0.035 0.000 1.083 118 T CB 1.197 70.083 68.868 0.030 0.000 0.984 118 T HN 0.410 nan 8.240 nan 0.000 0.542 119 A N 0.542 123.415 122.820 0.087 0.000 1.986 119 A HA -0.132 4.188 4.320 0.001 0.000 0.220 119 A C 2.325 179.969 177.584 0.100 0.000 1.171 119 A CA 2.011 54.119 52.037 0.118 0.000 0.640 119 A CB -1.079 17.962 19.000 0.068 0.000 0.811 119 A HN 1.024 nan 8.150 nan 0.000 0.451 120 E N -0.556 119.686 120.200 0.069 0.000 2.028 120 E HA -0.115 4.236 4.350 0.001 0.000 0.191 120 E C 1.971 178.618 176.600 0.079 0.000 0.988 120 E CA 1.320 57.755 56.400 0.057 0.000 0.799 120 E CB -0.118 29.607 29.700 0.041 0.000 0.755 120 E HN 0.357 nan 8.360 nan 0.000 0.447 121 V N 0.578 120.540 119.914 0.081 0.000 2.332 121 V HA -0.308 3.813 4.120 0.001 0.000 0.248 121 V C 2.239 178.420 176.094 0.145 0.000 1.055 121 V CA 2.334 64.685 62.300 0.085 0.000 1.038 121 V CB -0.781 31.071 31.823 0.049 0.000 0.651 121 V HN 0.468 nan 8.190 nan 0.000 0.450 122 H N 0.039 119.127 119.070 0.031 0.000 2.357 122 H HA -0.260 4.296 4.556 0.001 0.000 0.296 122 H C 2.196 177.562 175.328 0.064 0.000 1.108 122 H CA 1.534 57.608 56.048 0.043 0.000 1.273 122 H CB 0.122 29.903 29.762 0.031 0.000 1.367 122 H HN 0.460 nan 8.280 nan 0.000 0.498 123 A N -0.295 122.619 122.820 0.156 0.000 1.897 123 A HA -0.103 4.217 4.320 0.001 0.000 0.215 123 A C 2.565 180.219 177.584 0.116 0.000 1.181 123 A CA 1.310 53.390 52.037 0.072 0.000 0.620 123 A CB -0.502 18.511 19.000 0.020 0.000 0.821 123 A HN 0.456 nan 8.150 nan 0.000 0.443 124 S N 0.016 115.787 115.700 0.119 0.000 2.368 124 S HA -0.080 4.390 4.470 0.001 0.000 0.225 124 S C 1.827 176.537 174.600 0.183 0.000 1.030 124 S CA 1.242 59.515 58.200 0.122 0.000 0.999 124 S CB -0.411 62.843 63.200 0.090 0.000 0.844 124 S HN 0.488 nan 8.310 nan 0.000 0.459 125 L N 1.024 122.371 121.223 0.207 0.000 2.083 125 L HA -0.175 4.165 4.340 0.001 0.000 0.209 125 L C 2.355 179.421 176.870 0.327 0.000 1.083 125 L CA 1.598 56.611 54.840 0.287 0.000 0.752 125 L CB -0.492 41.718 42.059 0.252 0.000 0.899 125 L HN 0.324 nan 8.230 nan 0.000 0.433 126 D N -0.167 120.393 120.400 0.266 0.000 2.144 126 D HA -0.199 4.442 4.640 0.001 0.000 0.199 126 D C 2.119 178.514 176.300 0.158 0.000 0.984 126 D CA 1.220 55.349 54.000 0.215 0.000 0.834 126 D CB 0.231 41.137 40.800 0.176 0.000 0.955 126 D HN 0.147 nan 8.370 nan 0.000 0.465 127 K N -0.718 119.774 120.400 0.153 0.000 2.155 127 K HA -0.091 4.230 4.320 0.001 0.000 0.203 127 K C 1.928 178.608 176.600 0.135 0.000 1.052 127 K CA 0.488 56.842 56.287 0.111 0.000 0.948 127 K CB -0.223 32.336 32.500 0.099 0.000 0.728 127 K HN 0.214 nan 8.250 nan 0.000 0.448 128 F N 2.258 122.239 119.950 0.052 0.000 2.075 128 F HA -0.133 4.395 4.527 0.001 0.000 0.297 128 F C 1.790 177.601 175.800 0.018 0.000 1.113 128 F CA 1.293 59.316 58.000 0.038 0.000 1.218 128 F CB -0.292 38.757 39.000 0.082 0.000 0.984 128 F HN -0.155 nan 8.300 nan 0.000 0.472 129 L N -1.069 120.171 121.223 0.029 0.000 2.046 129 L HA -0.264 4.076 4.340 0.001 0.000 0.208 129 L C 2.751 179.541 176.870 -0.133 0.000 1.077 129 L CA 1.223 56.008 54.840 -0.092 0.000 0.747 129 L CB -1.143 40.971 42.059 0.091 0.000 0.896 129 L HN 0.304 nan 8.230 nan 0.000 0.432 130 C N -0.197 119.062 119.300 -0.067 0.000 2.440 130 C HA -0.095 4.366 4.460 0.001 0.000 0.278 130 C C 3.113 178.009 174.990 -0.157 0.000 1.295 130 C CA 0.683 59.648 59.018 -0.089 0.000 1.738 130 C CB -0.727 26.988 27.740 -0.041 0.000 1.987 130 C HN 0.594 nan 8.230 nan 0.000 0.492 131 A N -0.374 122.342 122.820 -0.173 0.000 1.877 131 A HA -0.086 4.234 4.320 0.001 0.000 0.216 131 A C 2.290 179.694 177.584 -0.301 0.000 1.186 131 A CA 2.180 54.093 52.037 -0.206 0.000 0.620 131 A CB -0.866 18.029 19.000 -0.174 0.000 0.822 131 A HN 0.358 nan 8.150 nan 0.000 0.443 132 V N 0.008 119.663 119.914 -0.432 0.000 2.233 132 V HA -0.211 3.910 4.120 0.001 0.000 0.247 132 V C 2.863 178.711 176.094 -0.410 0.000 1.050 132 V CA 2.177 64.203 62.300 -0.456 0.000 1.010 132 V CB -1.504 29.972 31.823 -0.579 0.000 0.637 132 V HN 0.620 nan 8.190 nan 0.000 0.444 133 G N -1.073 107.491 108.800 -0.394 0.000 2.450 133 G HA2 -0.265 3.695 3.960 0.001 0.000 0.220 133 G HA3 -0.265 3.695 3.960 0.001 0.000 0.220 133 G C 1.658 176.172 174.900 -0.644 0.000 1.130 133 G CA 1.616 46.340 45.100 -0.625 0.000 0.760 133 G HN 0.475 nan 8.290 nan 0.000 0.557 134 T N 0.730 115.049 114.554 -0.392 0.000 2.595 134 T HA -0.143 4.207 4.350 0.001 0.000 0.264 134 T C 2.547 177.041 174.700 -0.344 0.000 1.058 134 T CA 1.453 63.368 62.100 -0.309 0.000 1.166 134 T CB -0.465 68.280 68.868 -0.204 0.000 0.863 134 T HN 0.039 nan 8.240 nan 0.000 0.415 135 V N 1.965 121.692 119.914 -0.312 0.000 2.324 135 V HA -0.139 3.981 4.120 0.001 0.000 0.250 135 V C 2.413 178.306 176.094 -0.336 0.000 1.060 135 V CA 1.282 63.412 62.300 -0.283 0.000 1.042 135 V CB -0.620 31.062 31.823 -0.235 0.000 0.650 135 V HN 0.428 nan 8.190 nan 0.000 0.450 136 L N 0.636 121.597 121.223 -0.435 0.000 2.549 136 L HA -0.058 4.283 4.340 0.001 0.000 0.229 136 L C 2.150 178.761 176.870 -0.431 0.000 1.158 136 L CA 2.392 56.973 54.840 -0.432 0.000 0.842 136 L CB -1.514 40.222 42.059 -0.539 0.000 0.952 136 L HN 0.747 nan 8.230 nan 0.000 0.452 137 T N -6.436 107.792 114.554 -0.545 0.000 2.966 137 T HA 0.197 4.547 4.350 0.001 0.000 0.254 137 T C 1.820 175.956 174.700 -0.941 0.000 0.961 137 T CA 0.476 62.233 62.100 -0.572 0.000 0.915 137 T CB 0.125 68.844 68.868 -0.248 0.000 1.186 137 T HN 0.036 nan 8.240 nan 0.000 0.505 138 A N 2.260 124.749 122.820 -0.551 0.000 2.171 138 A HA -0.248 4.073 4.320 0.001 0.000 0.223 138 A C 2.140 179.473 177.584 -0.420 0.000 1.166 138 A CA 2.345 54.144 52.037 -0.396 0.000 0.668 138 A CB -0.973 17.869 19.000 -0.263 0.000 0.807 138 A HN 0.476 nan 8.150 nan 0.000 0.475 139 K N -0.162 119.898 120.400 -0.567 0.000 2.207 139 K HA -0.215 4.106 4.320 0.001 0.000 0.208 139 K C 0.928 177.414 176.600 -0.191 0.000 1.046 139 K CA 2.028 58.104 56.287 -0.352 0.000 0.929 139 K CB -0.806 31.493 32.500 -0.335 0.000 0.720 139 K HN 0.762 nan 8.250 nan 0.000 0.463 140 Y N -0.673 119.602 120.300 -0.042 0.000 2.473 140 Y HA 0.206 4.757 4.550 0.001 0.000 0.329 140 Y C 0.627 176.503 175.900 -0.041 0.000 1.207 140 Y CA -0.839 57.239 58.100 -0.036 0.000 1.266 140 Y CB 0.135 38.575 38.460 -0.034 0.000 1.091 140 Y HN -0.141 nan 8.280 nan 0.000 0.501 141 R N 0.000 120.506 120.500 0.010 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 141 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535