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_G 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 0.007 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.578 123.825 121.223 0.039 0.000 2.456 2 L HA -0.063 4.277 4.340 0.000 0.000 0.574 2 L C 0.531 177.425 176.870 0.041 0.000 1.000 2 L CA 0.404 55.279 54.840 0.058 0.000 1.269 2 L CB -1.179 40.937 42.059 0.096 0.000 1.865 2 L HN 1.034 nan 8.230 nan 0.000 0.941 3 S N 2.052 117.774 115.700 0.036 0.000 2.634 3 S HA 0.566 5.036 4.470 0.000 0.000 0.254 3 S C 1.285 175.899 174.600 0.024 0.000 1.299 3 S CA 0.096 58.311 58.200 0.026 0.000 0.974 3 S CB 1.384 64.598 63.200 0.023 0.000 1.001 3 S HN 0.853 nan 8.310 nan 0.000 0.584 4 A N 0.702 123.532 122.820 0.017 0.000 1.872 4 A HA 0.270 4.590 4.320 0.000 0.000 0.214 4 A C 2.466 180.058 177.584 0.014 0.000 1.187 4 A CA 1.639 53.684 52.037 0.012 0.000 0.614 4 A CB -1.795 17.210 19.000 0.009 0.000 0.826 4 A HN 1.299 nan 8.150 nan 0.000 0.442 5 A N 0.267 123.097 122.820 0.017 0.000 1.865 5 A HA -0.229 4.091 4.320 0.000 0.000 0.217 5 A C 1.798 179.397 177.584 0.024 0.000 1.191 5 A CA 2.001 54.050 52.037 0.019 0.000 0.623 5 A CB -0.763 18.249 19.000 0.020 0.000 0.826 5 A HN 0.460 nan 8.150 nan 0.000 0.444 6 D N -0.172 120.247 120.400 0.032 0.000 2.116 6 D HA -0.159 4.481 4.640 0.000 0.000 0.193 6 D C 1.947 178.265 176.300 0.029 0.000 0.998 6 D CA 1.554 55.581 54.000 0.045 0.000 0.836 6 D CB -0.287 40.549 40.800 0.061 0.000 0.951 6 D HN 0.517 nan 8.370 nan 0.000 0.449 7 K N -0.011 120.401 120.400 0.020 0.000 2.057 7 K HA -0.082 4.238 4.320 0.000 0.000 0.207 7 K C 2.219 178.808 176.600 -0.019 0.000 1.049 7 K CA 1.241 57.524 56.287 -0.006 0.000 0.931 7 K CB -0.279 32.221 32.500 0.000 0.000 0.714 7 K HN 0.092 nan 8.250 nan 0.000 0.440 8 T N 1.357 115.910 114.554 -0.002 0.000 2.708 8 T HA -0.120 4.230 4.350 0.000 0.000 0.266 8 T C 1.580 176.286 174.700 0.010 0.000 1.037 8 T CA 1.480 63.581 62.100 0.002 0.000 1.146 8 T CB -0.347 68.526 68.868 0.008 0.000 0.865 8 T HN 0.347 nan 8.240 nan 0.000 0.435 9 N N 0.558 119.268 118.700 0.017 0.000 2.084 9 N HA -0.086 4.654 4.740 0.000 0.000 0.190 9 N C 1.951 177.481 175.510 0.033 0.000 1.030 9 N CA 0.988 54.055 53.050 0.028 0.000 0.849 9 N CB -0.269 38.241 38.487 0.038 0.000 1.012 9 N HN 0.127 nan 8.380 nan 0.000 0.423 10 V N 1.923 121.842 119.914 0.008 0.000 2.255 10 V HA -0.274 3.846 4.120 0.000 0.000 0.247 10 V C 2.197 178.336 176.094 0.075 0.000 1.051 10 V CA 1.721 64.016 62.300 -0.008 0.000 1.018 10 V CB -0.478 31.186 31.823 -0.264 0.000 0.641 10 V HN 0.272 nan 8.190 nan 0.000 0.445 11 K N -0.026 120.369 120.400 -0.008 0.000 2.044 11 K HA -0.165 4.155 4.320 0.000 0.000 0.210 11 K C 2.236 178.890 176.600 0.090 0.000 1.049 11 K CA 1.579 57.880 56.287 0.023 0.000 0.927 11 K CB -0.803 31.689 32.500 -0.014 0.000 0.713 11 K HN 0.577 nan 8.250 nan 0.000 0.443 12 G N 0.820 109.655 108.800 0.059 0.000 2.545 12 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 12 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 12 G C 1.455 176.386 174.900 0.052 0.000 1.218 12 G CA 1.013 46.143 45.100 0.051 0.000 0.787 12 G HN 0.268 nan 8.290 nan 0.000 0.571 13 V N -0.351 119.582 119.914 0.032 0.000 2.720 13 V HA -0.018 4.102 4.120 0.000 0.000 0.256 13 V C 2.334 178.352 176.094 -0.127 0.000 1.082 13 V CA 1.605 63.870 62.300 -0.058 0.000 1.101 13 V CB -0.454 31.308 31.823 -0.102 0.000 0.693 13 V HN 0.314 nan 8.190 nan 0.000 0.479 14 F N 0.710 120.645 119.950 -0.026 0.000 2.512 14 F HA -0.001 4.526 4.527 -0.000 0.000 0.296 14 F C 2.649 178.453 175.800 0.008 0.000 1.110 14 F CA 1.237 59.238 58.000 0.002 0.000 1.446 14 F CB -0.191 38.795 39.000 -0.023 0.000 1.092 14 F HN 0.369 nan 8.300 nan 0.000 0.554 15 S N -0.351 115.435 115.700 0.143 0.000 2.402 15 S HA -0.167 4.303 4.470 0.000 0.000 0.229 15 S C 1.915 176.558 174.600 0.072 0.000 1.021 15 S CA 0.944 59.203 58.200 0.098 0.000 0.974 15 S CB -0.264 62.979 63.200 0.072 0.000 0.800 15 S HN 0.197 nan 8.310 nan 0.000 0.484 16 K N 1.614 122.033 120.400 0.032 0.000 2.155 16 K HA 0.259 4.579 4.320 0.000 0.000 0.203 16 K C 2.000 178.574 176.600 -0.044 0.000 1.052 16 K CA 1.235 57.541 56.287 0.031 0.000 0.948 16 K CB -0.406 32.105 32.500 0.020 0.000 0.728 16 K HN 0.794 nan 8.250 nan 0.000 0.448 17 I N -1.730 118.773 120.570 -0.112 0.000 3.427 17 I HA 0.086 4.256 4.170 0.000 0.000 0.288 17 I C 0.395 176.585 176.117 0.122 0.000 1.249 17 I CA -0.479 60.815 61.300 -0.010 0.000 1.421 17 I CB -0.137 37.829 38.000 -0.058 0.000 1.086 17 I HN -0.104 nan 8.210 nan 0.000 0.448 18 S N 1.835 117.597 115.700 0.103 0.000 2.558 18 S HA 0.299 4.769 4.470 0.000 0.000 0.291 18 S C 1.176 175.766 174.600 -0.017 0.000 1.306 18 S CA 0.275 58.526 58.200 0.085 0.000 1.056 18 S CB 0.507 63.762 63.200 0.091 0.000 0.836 18 S HN 1.168 nan 8.310 nan 0.000 0.504 19 G N 1.952 110.690 108.800 -0.103 0.000 2.142 19 G HA2 -0.170 3.790 3.960 0.000 0.000 0.225 19 G HA3 -0.170 3.790 3.960 0.000 0.000 0.225 19 G C 0.150 174.661 174.900 -0.647 0.000 1.015 19 G CA 0.313 45.236 45.100 -0.295 0.000 0.716 19 G HN 0.971 nan 8.290 nan 0.000 0.508 20 H N -2.278 116.651 119.070 -0.235 0.000 3.627 20 H HA 0.361 4.917 4.556 0.000 0.000 0.262 20 H C 2.146 177.234 175.328 -0.400 0.000 1.166 20 H CA 0.602 56.339 56.048 -0.518 0.000 1.122 20 H CB -0.087 28.932 29.762 -1.239 0.000 1.787 20 H HN 0.527 nan 8.280 nan 0.000 0.783 21 A N 1.677 124.461 122.820 -0.061 0.000 1.870 21 A HA -0.337 3.983 4.320 0.000 0.000 0.219 21 A C 2.277 179.891 177.584 0.050 0.000 1.224 21 A CA 2.645 54.711 52.037 0.049 0.000 0.650 21 A CB -0.488 18.547 19.000 0.059 0.000 0.836 21 A HN 0.416 nan 8.150 nan 0.000 0.454 22 E N -0.158 120.054 120.200 0.020 0.000 2.068 22 E HA -0.293 4.057 4.350 0.000 0.000 0.207 22 E C 2.023 178.668 176.600 0.074 0.000 1.032 22 E CA 2.382 58.806 56.400 0.041 0.000 0.839 22 E CB -0.415 29.296 29.700 0.019 0.000 0.758 22 E HN 0.729 nan 8.360 nan 0.000 0.457 23 E N -1.185 119.050 120.200 0.058 0.000 2.031 23 E HA -0.205 4.145 4.350 0.000 0.000 0.193 23 E C 2.286 179.060 176.600 0.290 0.000 0.994 23 E CA 1.399 57.886 56.400 0.146 0.000 0.800 23 E CB -0.374 29.416 29.700 0.150 0.000 0.752 23 E HN 0.583 nan 8.360 nan 0.000 0.447 24 Y N -0.168 120.193 120.300 0.101 0.000 2.163 24 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 24 Y C 2.598 178.536 175.900 0.064 0.000 1.136 24 Y CA 0.169 58.278 58.100 0.016 0.000 1.147 24 Y CB -0.445 38.001 38.460 -0.024 0.000 0.987 24 Y HN 0.248 nan 8.280 nan 0.000 0.509 25 G N 0.340 109.306 108.800 0.278 0.000 2.476 25 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 25 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 25 G C 1.833 176.819 174.900 0.142 0.000 1.164 25 G CA 1.154 46.371 45.100 0.194 0.000 0.768 25 G HN 0.464 nan 8.290 nan 0.000 0.560 26 A N 0.215 123.122 122.820 0.145 0.000 1.933 26 A HA -0.014 4.306 4.320 0.000 0.000 0.218 26 A C 2.172 179.830 177.584 0.123 0.000 1.175 26 A CA 1.970 54.088 52.037 0.134 0.000 0.628 26 A CB -0.361 18.720 19.000 0.135 0.000 0.814 26 A HN 0.466 nan 8.150 nan 0.000 0.444 27 E N -0.715 119.559 120.200 0.123 0.000 2.072 27 E HA -0.149 4.201 4.350 0.000 0.000 0.190 27 E C 2.283 178.891 176.600 0.012 0.000 0.982 27 E CA 1.584 58.025 56.400 0.069 0.000 0.803 27 E CB -0.118 29.605 29.700 0.038 0.000 0.755 27 E HN 0.767 nan 8.360 nan 0.000 0.453 28 T N -0.448 114.122 114.554 0.025 0.000 2.821 28 T HA -0.112 4.238 4.350 0.000 0.000 0.267 28 T C 2.081 176.751 174.700 -0.050 0.000 1.046 28 T CA 0.776 62.883 62.100 0.013 0.000 1.139 28 T CB -0.365 68.586 68.868 0.138 0.000 0.871 28 T HN 0.092 nan 8.240 nan 0.000 0.454 29 L N 0.547 121.728 121.223 -0.071 0.000 2.017 29 L HA -0.034 4.306 4.340 0.000 0.000 0.208 29 L C 3.082 179.746 176.870 -0.342 0.000 1.073 29 L CA 2.095 56.770 54.840 -0.275 0.000 0.745 29 L CB -0.570 41.417 42.059 -0.121 0.000 0.894 29 L HN 0.436 nan 8.230 nan 0.000 0.432 30 E N 0.049 120.228 120.200 -0.035 0.000 2.150 30 E HA -0.203 4.147 4.350 0.000 0.000 0.193 30 E C 2.311 178.929 176.600 0.030 0.000 0.985 30 E CA 0.805 57.262 56.400 0.094 0.000 0.814 30 E CB 0.192 29.972 29.700 0.135 0.000 0.752 30 E HN 0.377 nan 8.360 nan 0.000 0.466 31 R N -0.171 120.311 120.500 -0.031 0.000 2.115 31 R HA -0.037 4.303 4.340 0.000 0.000 0.226 31 R C 2.438 178.725 176.300 -0.021 0.000 1.100 31 R CA 1.184 57.263 56.100 -0.034 0.000 0.980 31 R CB -0.208 30.061 30.300 -0.051 0.000 0.875 31 R HN 0.278 nan 8.270 nan 0.000 0.445 32 M N 0.097 119.656 119.600 -0.068 0.000 2.099 32 M HA -0.131 4.349 4.480 0.000 0.000 0.262 32 M C 1.160 177.477 176.300 0.027 0.000 1.067 32 M CA 1.771 57.067 55.300 -0.007 0.000 1.124 32 M CB 0.039 32.524 32.600 -0.191 0.000 1.353 32 M HN -0.004 nan 8.290 nan 0.000 0.410 33 F N 0.043 120.042 119.950 0.081 0.000 2.293 33 F HA -0.072 4.455 4.527 0.000 0.000 0.300 33 F C 2.438 178.250 175.800 0.020 0.000 1.086 33 F CA 1.304 59.340 58.000 0.059 0.000 1.375 33 F CB -1.424 37.597 39.000 0.034 0.000 1.045 33 F HN 0.177 nan 8.300 nan 0.000 0.516 34 T N -0.796 113.849 114.554 0.153 0.000 2.937 34 T HA 0.066 4.416 4.350 0.000 0.000 0.260 34 T C 2.160 176.825 174.700 -0.059 0.000 1.051 34 T CA 1.176 63.302 62.100 0.045 0.000 1.141 34 T CB -0.247 68.628 68.868 0.012 0.000 0.879 34 T HN 0.245 nan 8.240 nan 0.000 0.459 35 A N -0.207 122.521 122.820 -0.154 0.000 2.115 35 A HA 0.309 4.629 4.320 0.000 0.000 0.211 35 A C 0.402 177.568 177.584 -0.696 0.000 1.169 35 A CA 0.118 51.905 52.037 -0.416 0.000 0.787 35 A CB 0.018 18.705 19.000 -0.522 0.000 0.858 35 A HN 0.568 nan 8.150 nan 0.000 0.474 36 Y N -0.025 120.208 120.300 -0.112 0.000 2.495 36 Y HA 0.244 4.794 4.550 -0.000 0.000 0.362 36 Y C -1.646 174.225 175.900 -0.049 0.000 0.956 36 Y CA -1.977 55.974 58.100 -0.249 0.000 1.127 36 Y CB 0.859 38.990 38.460 -0.548 0.000 1.173 36 Y HN 0.220 nan 8.280 nan 0.000 0.639 37 P HA -0.332 nan 4.420 nan 0.000 0.218 37 P C 1.277 178.682 177.300 0.175 0.000 1.152 37 P CA 1.767 64.949 63.100 0.137 0.000 0.857 37 P CB 0.376 32.113 31.700 0.062 0.000 0.787 38 Q N 0.564 120.456 119.800 0.153 0.000 2.364 38 Q HA -0.117 4.223 4.340 0.000 0.000 0.209 38 Q C 1.546 177.717 176.000 0.285 0.000 0.977 38 Q CA 2.229 58.139 55.803 0.177 0.000 0.885 38 Q CB -1.959 26.874 28.738 0.158 0.000 0.941 38 Q HN 0.361 nan 8.270 nan 0.000 0.464 39 T N -1.953 112.822 114.554 0.368 0.000 3.072 39 T HA 0.031 4.381 4.350 0.000 0.000 0.266 39 T C 1.524 176.609 174.700 0.641 0.000 1.127 39 T CA 0.748 63.164 62.100 0.528 0.000 1.107 39 T CB 0.022 69.185 68.868 0.491 0.000 0.910 39 T HN 0.318 nan 8.240 nan 0.000 0.513 40 K N 0.905 121.575 120.400 0.449 0.000 2.063 40 K HA -0.073 4.247 4.320 0.000 0.000 0.208 40 K C 2.480 179.235 176.600 0.258 0.000 1.048 40 K CA 1.599 58.039 56.287 0.255 0.000 0.928 40 K CB -0.693 31.844 32.500 0.061 0.000 0.713 40 K HN 0.253 nan 8.250 nan 0.000 0.442 41 T N 0.396 115.062 114.554 0.187 0.000 2.795 41 T HA -0.217 4.133 4.350 0.000 0.000 0.266 41 T C 1.113 175.762 174.700 -0.085 0.000 1.056 41 T CA 1.554 63.666 62.100 0.020 0.000 1.141 41 T CB -0.313 68.514 68.868 -0.068 0.000 0.840 41 T HN 0.292 nan 8.240 nan 0.000 0.493 42 Y N -1.146 119.148 120.300 -0.010 0.000 2.511 42 Y HA 0.268 4.818 4.550 0.000 0.000 0.279 42 Y C 0.346 175.862 175.900 -0.640 0.000 1.157 42 Y CA -0.135 57.774 58.100 -0.319 0.000 1.300 42 Y CB 0.282 38.474 38.460 -0.447 0.000 1.052 42 Y HN 0.169 nan 8.280 nan 0.000 0.529 43 F N -0.934 119.010 119.950 -0.009 0.000 2.597 43 F HA 0.365 4.892 4.527 -0.000 0.000 0.336 43 F C -2.085 173.664 175.800 -0.085 0.000 1.432 43 F CA -2.573 55.282 58.000 -0.242 0.000 1.120 43 F CB 0.521 39.145 39.000 -0.626 0.000 1.253 43 F HN -0.108 nan 8.300 nan 0.000 0.546 44 P HA -0.186 nan 4.420 nan 0.000 0.218 44 P C 1.294 178.728 177.300 0.224 0.000 1.149 44 P CA 1.474 64.665 63.100 0.151 0.000 0.817 44 P CB -0.130 31.628 31.700 0.097 0.000 0.785 45 H N -2.424 116.722 119.070 0.126 0.000 2.555 45 H HA 0.212 4.768 4.556 -0.000 0.000 0.283 45 H C -0.117 175.468 175.328 0.429 0.000 1.037 45 H CA -0.550 55.623 56.048 0.209 0.000 1.169 45 H CB -1.322 28.549 29.762 0.183 0.000 1.375 45 H HN 0.166 nan 8.280 nan 0.000 0.582 46 F N 1.035 120.872 119.950 -0.187 0.000 2.492 46 F HA 0.176 4.703 4.527 0.000 0.000 0.327 46 F C 0.669 176.390 175.800 -0.132 0.000 1.079 46 F CA -1.294 56.580 58.000 -0.210 0.000 0.967 46 F CB 1.901 40.751 39.000 -0.251 0.000 1.169 46 F HN 0.041 nan 8.300 nan 0.000 0.472 47 D N 3.907 124.271 120.400 -0.060 0.000 2.402 47 D HA 0.085 4.725 4.640 0.000 0.000 0.235 47 D C 0.313 176.581 176.300 -0.054 0.000 1.226 47 D CA -0.094 53.866 54.000 -0.066 0.000 0.918 47 D CB 0.919 41.652 40.800 -0.113 0.000 1.043 47 D HN 0.365 nan 8.370 nan 0.000 0.506 48 L N 3.421 124.616 121.223 -0.046 0.000 2.591 48 L HA -0.019 4.321 4.340 0.000 0.000 0.228 48 L C 0.928 177.802 176.870 0.006 0.000 1.133 48 L CA 0.390 55.190 54.840 -0.066 0.000 0.880 48 L CB -0.366 41.583 42.059 -0.183 0.000 1.033 48 L HN 0.450 nan 8.230 nan 0.000 0.450 49 Q N 0.062 119.867 119.800 0.009 0.000 2.286 49 Q HA -0.078 4.262 4.340 0.000 0.000 0.290 49 Q C 0.100 176.145 176.000 0.075 0.000 1.049 49 Q CA -0.217 55.609 55.803 0.039 0.000 0.923 49 Q CB -0.441 28.303 28.738 0.009 0.000 1.183 49 Q HN 0.262 nan 8.270 nan 0.000 0.383 50 H N 2.161 121.249 119.070 0.030 0.000 3.209 50 H HA 0.042 4.598 4.556 -0.000 0.000 0.297 50 H C 1.218 176.567 175.328 0.035 0.000 0.936 50 H CA 1.702 57.775 56.048 0.042 0.000 1.392 50 H CB -0.129 29.655 29.762 0.037 0.000 1.349 50 H HN 0.948 nan 8.280 nan 0.000 0.568 51 G N 3.579 112.332 108.800 -0.079 0.000 2.160 51 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 51 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 51 G C 0.414 175.244 174.900 -0.117 0.000 1.008 51 G CA 0.732 45.699 45.100 -0.222 0.000 0.724 51 G HN 1.242 nan 8.290 nan 0.000 0.514 52 S N -0.730 114.939 115.700 -0.051 0.000 2.579 52 S HA 0.653 5.123 4.470 0.000 0.000 0.275 52 S C 1.817 176.382 174.600 -0.058 0.000 1.345 52 S CA 0.514 58.678 58.200 -0.060 0.000 1.031 52 S CB 1.696 64.860 63.200 -0.060 0.000 0.892 52 S HN 1.725 nan 8.310 nan 0.000 0.529 53 A N 1.840 124.615 122.820 -0.075 0.000 1.933 53 A HA -0.091 4.229 4.320 0.000 0.000 0.218 53 A C 2.354 179.880 177.584 -0.096 0.000 1.175 53 A CA 1.543 53.540 52.037 -0.067 0.000 0.628 53 A CB -0.995 17.966 19.000 -0.065 0.000 0.814 53 A HN 0.940 nan 8.150 nan 0.000 0.444 54 Q N -0.561 119.125 119.800 -0.190 0.000 2.020 54 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 54 Q C 2.079 177.951 176.000 -0.213 0.000 0.982 54 Q CA 1.697 57.279 55.803 -0.369 0.000 0.838 54 Q CB -0.319 27.965 28.738 -0.757 0.000 0.899 54 Q HN 0.729 nan 8.270 nan 0.000 0.423 55 I N 0.786 121.303 120.570 -0.089 0.000 2.208 55 I HA -0.334 3.836 4.170 0.000 0.000 0.245 55 I C 2.202 178.394 176.117 0.126 0.000 1.097 55 I CA 1.334 62.702 61.300 0.113 0.000 1.363 55 I CB -0.187 37.906 38.000 0.155 0.000 1.051 55 I HN 0.184 nan 8.210 nan 0.000 0.413 56 K N 0.724 121.163 120.400 0.066 0.000 2.002 56 K HA -0.143 4.177 4.320 0.000 0.000 0.209 56 K C 2.301 178.948 176.600 0.078 0.000 1.048 56 K CA 1.546 57.875 56.287 0.070 0.000 0.930 56 K CB -0.336 32.187 32.500 0.038 0.000 0.714 56 K HN 0.295 nan 8.250 nan 0.000 0.438 57 A N 1.173 124.030 122.820 0.061 0.000 1.883 57 A HA -0.244 4.076 4.320 0.000 0.000 0.217 57 A C 2.018 179.692 177.584 0.150 0.000 1.186 57 A CA 1.947 54.031 52.037 0.078 0.000 0.624 57 A CB -0.801 18.225 19.000 0.044 0.000 0.822 57 A HN 0.351 nan 8.150 nan 0.000 0.444 58 H N -0.514 118.616 119.070 0.099 0.000 2.357 58 H HA 0.029 4.585 4.556 0.000 0.000 0.301 58 H C 2.250 177.672 175.328 0.156 0.000 1.082 58 H CA 1.602 57.765 56.048 0.192 0.000 1.342 58 H CB -0.699 29.278 29.762 0.358 0.000 1.389 58 H HN 0.351 nan 8.280 nan 0.000 0.511 59 G N 0.650 109.532 108.800 0.136 0.000 2.553 59 G HA2 -0.404 3.556 3.960 0.000 0.000 0.218 59 G HA3 -0.404 3.556 3.960 0.000 0.000 0.218 59 G C 1.736 176.661 174.900 0.043 0.000 1.195 59 G CA 1.105 46.249 45.100 0.074 0.000 0.779 59 G HN 0.459 nan 8.290 nan 0.000 0.577 60 K N 0.272 120.709 120.400 0.061 0.000 2.074 60 K HA -0.178 4.142 4.320 0.000 0.000 0.209 60 K C 2.559 179.177 176.600 0.030 0.000 1.048 60 K CA 1.516 57.834 56.287 0.052 0.000 0.926 60 K CB -0.085 32.445 32.500 0.050 0.000 0.713 60 K HN 0.125 nan 8.250 nan 0.000 0.444 61 K N 0.401 120.804 120.400 0.004 0.000 2.057 61 K HA -0.106 4.214 4.320 0.000 0.000 0.207 61 K C 2.204 178.774 176.600 -0.051 0.000 1.049 61 K CA 1.175 57.455 56.287 -0.013 0.000 0.931 61 K CB -0.495 32.005 32.500 -0.000 0.000 0.714 61 K HN 0.058 nan 8.250 nan 0.000 0.440 62 V N 1.536 121.371 119.914 -0.132 0.000 2.219 62 V HA -0.232 3.888 4.120 0.000 0.000 0.248 62 V C 2.483 178.554 176.094 -0.037 0.000 1.053 62 V CA 2.076 64.309 62.300 -0.111 0.000 1.009 62 V CB -0.719 31.023 31.823 -0.136 0.000 0.636 62 V HN 0.195 nan 8.190 nan 0.000 0.445 63 V N 0.320 120.245 119.914 0.018 0.000 2.490 63 V HA -0.184 3.936 4.120 0.000 0.000 0.250 63 V C 2.485 178.642 176.094 0.105 0.000 1.061 63 V CA 2.203 64.559 62.300 0.093 0.000 1.064 63 V CB -0.672 31.279 31.823 0.213 0.000 0.670 63 V HN 0.489 nan 8.190 nan 0.000 0.461 64 A N 0.224 123.083 122.820 0.065 0.000 1.940 64 A HA -0.064 4.256 4.320 0.000 0.000 0.219 64 A C 2.481 180.083 177.584 0.029 0.000 1.176 64 A CA 2.433 54.502 52.037 0.052 0.000 0.631 64 A CB -1.061 17.961 19.000 0.036 0.000 0.814 64 A HN 1.006 nan 8.150 nan 0.000 0.446 65 A N -0.511 122.315 122.820 0.009 0.000 1.897 65 A HA 0.090 4.410 4.320 0.000 0.000 0.215 65 A C 2.135 179.704 177.584 -0.025 0.000 1.181 65 A CA 1.257 53.285 52.037 -0.015 0.000 0.620 65 A CB -0.518 18.469 19.000 -0.021 0.000 0.821 65 A HN 0.453 nan 8.150 nan 0.000 0.443 66 L N -0.478 120.740 121.223 -0.008 0.000 2.083 66 L HA -0.161 4.179 4.340 0.000 0.000 0.209 66 L C 2.509 179.314 176.870 -0.110 0.000 1.083 66 L CA 0.977 55.822 54.840 0.008 0.000 0.752 66 L CB -0.560 41.547 42.059 0.080 0.000 0.899 66 L HN 0.238 nan 8.230 nan 0.000 0.433 67 V N -0.303 119.570 119.914 -0.068 0.000 2.261 67 V HA -0.282 3.838 4.120 0.000 0.000 0.246 67 V C 2.522 178.559 176.094 -0.096 0.000 1.047 67 V CA 1.939 64.156 62.300 -0.139 0.000 1.015 67 V CB -0.437 31.416 31.823 0.051 0.000 0.642 67 V HN 0.404 nan 8.190 nan 0.000 0.446 68 E N 0.688 120.871 120.200 -0.029 0.000 2.097 68 E HA -0.244 4.106 4.350 0.000 0.000 0.196 68 E C 2.101 178.707 176.600 0.009 0.000 1.000 68 E CA 1.803 58.197 56.400 -0.010 0.000 0.804 68 E CB -0.528 29.137 29.700 -0.058 0.000 0.740 68 E HN 0.552 nan 8.360 nan 0.000 0.454 69 A N -0.345 122.468 122.820 -0.013 0.000 1.969 69 A HA -0.108 4.212 4.320 0.000 0.000 0.218 69 A C 2.440 180.084 177.584 0.099 0.000 1.169 69 A CA 1.447 53.514 52.037 0.050 0.000 0.635 69 A CB -0.477 18.566 19.000 0.072 0.000 0.810 69 A HN 0.191 nan 8.150 nan 0.000 0.445 70 V N 1.133 121.011 119.914 -0.061 0.000 2.427 70 V HA -0.234 3.886 4.120 0.000 0.000 0.248 70 V C 2.123 178.179 176.094 -0.063 0.000 1.051 70 V CA 1.922 64.103 62.300 -0.198 0.000 1.048 70 V CB -0.953 30.554 31.823 -0.526 0.000 0.666 70 V HN 0.557 nan 8.190 nan 0.000 0.456 71 N N 0.308 119.021 118.700 0.021 0.000 2.223 71 N HA -0.138 4.602 4.740 0.000 0.000 0.185 71 N C 1.005 176.467 175.510 -0.080 0.000 1.016 71 N CA 1.266 54.322 53.050 0.011 0.000 0.863 71 N CB -0.303 38.241 38.487 0.094 0.000 0.983 71 N HN 0.629 nan 8.380 nan 0.000 0.429 72 H N -0.333 118.719 119.070 -0.031 0.000 2.481 72 H HA 0.319 4.875 4.556 0.000 0.000 0.273 72 H C 1.003 176.331 175.328 -0.001 0.000 1.145 72 H CA -0.386 55.652 56.048 -0.016 0.000 0.964 72 H CB -0.205 29.547 29.762 -0.017 0.000 1.722 72 H HN 0.074 nan 8.280 nan 0.000 0.573 73 I N 0.222 120.845 120.570 0.088 0.000 3.102 73 I HA -0.218 3.952 4.170 0.000 0.000 0.278 73 I C 0.154 176.315 176.117 0.073 0.000 1.316 73 I CA 1.357 62.715 61.300 0.097 0.000 1.425 73 I CB 0.157 38.182 38.000 0.042 0.000 1.073 73 I HN 0.332 nan 8.210 nan 0.000 0.503 74 D N -0.397 120.034 120.400 0.052 0.000 2.392 74 D HA 0.004 4.644 4.640 0.000 0.000 0.206 74 D C 0.302 176.622 176.300 0.033 0.000 1.046 74 D CA 0.267 54.286 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 0.118 nan 8.370 nan 0.000 0.509 75 D N 0.061 120.492 120.400 0.052 0.000 3.060 75 D HA 0.163 4.803 4.640 0.000 0.000 0.326 75 D C 1.014 177.326 176.300 0.021 0.000 1.253 75 D CA -0.223 53.797 54.000 0.033 0.000 0.737 75 D CB -0.101 40.725 40.800 0.043 0.000 1.260 75 D HN -0.012 nan 8.370 nan 0.000 0.542 76 I N 0.442 121.014 120.570 0.002 0.000 2.194 76 I HA -0.296 3.874 4.170 0.000 0.000 0.246 76 I C 2.413 178.483 176.117 -0.078 0.000 1.093 76 I CA 1.390 62.666 61.300 -0.041 0.000 1.355 76 I CB -0.195 37.755 38.000 -0.084 0.000 1.046 76 I HN 0.248 nan 8.210 nan 0.000 0.413 77 A N 1.250 124.025 122.820 -0.074 0.000 1.841 77 A HA -0.166 4.154 4.320 0.000 0.000 0.216 77 A C 2.498 180.039 177.584 -0.071 0.000 1.199 77 A CA 2.151 54.137 52.037 -0.084 0.000 0.621 77 A CB -1.601 17.355 19.000 -0.073 0.000 0.835 77 A HN 0.445 nan 8.150 nan 0.000 0.445 78 G N -0.565 108.206 108.800 -0.048 0.000 2.476 78 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 78 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 78 G C 1.781 176.641 174.900 -0.067 0.000 1.164 78 G CA 1.892 46.967 45.100 -0.042 0.000 0.768 78 G HN 0.969 nan 8.290 nan 0.000 0.560 79 A N 0.009 122.778 122.820 -0.085 0.000 1.978 79 A HA 0.115 4.435 4.320 0.000 0.000 0.220 79 A C 2.035 179.537 177.584 -0.137 0.000 1.170 79 A CA 1.431 53.369 52.037 -0.166 0.000 0.636 79 A CB -0.216 18.675 19.000 -0.181 0.000 0.810 79 A HN 0.415 nan 8.150 nan 0.000 0.448 80 L N -0.212 120.947 121.223 -0.107 0.000 3.014 80 L HA 0.096 4.436 4.340 0.000 0.000 0.263 80 L C 1.980 178.806 176.870 -0.074 0.000 1.207 80 L CA 0.573 55.357 54.840 -0.093 0.000 1.017 80 L CB 0.414 42.403 42.059 -0.117 0.000 1.360 80 L HN 0.357 nan 8.230 nan 0.000 0.560 81 S N -0.327 115.331 115.700 -0.069 0.000 2.374 81 S HA -0.254 4.216 4.470 0.000 0.000 0.227 81 S C 2.066 176.644 174.600 -0.037 0.000 1.037 81 S CA 1.136 59.302 58.200 -0.058 0.000 1.024 81 S CB -0.220 62.950 63.200 -0.049 0.000 0.861 81 S HN 0.310 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 0.123 4.443 4.320 0.000 0.000 0.205 82 K C 1.962 178.578 176.600 0.026 0.000 1.049 82 K CA 1.069 57.354 56.287 -0.003 0.000 0.936 82 K CB -0.557 31.942 32.500 -0.001 0.000 0.722 82 K HN 0.520 nan 8.250 nan 0.000 0.446 83 L N 0.723 121.968 121.223 0.037 0.000 2.341 83 L HA -0.067 4.273 4.340 0.000 0.000 0.214 83 L C 2.191 179.161 176.870 0.165 0.000 1.115 83 L CA 0.865 55.783 54.840 0.130 0.000 0.820 83 L CB -0.255 41.868 42.059 0.107 0.000 0.944 83 L HN 0.125 nan 8.230 nan 0.000 0.452 84 S N -1.528 114.186 115.700 0.023 0.000 2.428 84 S HA -0.127 4.343 4.470 0.000 0.000 0.230 84 S C 1.430 176.022 174.600 -0.012 0.000 1.014 84 S CA 0.756 58.935 58.200 -0.035 0.000 0.957 84 S CB -0.186 62.935 63.200 -0.131 0.000 0.784 84 S HN 0.296 nan 8.310 nan 0.000 0.499 85 D N 1.871 122.272 120.400 0.002 0.000 2.077 85 D HA 0.009 4.649 4.640 0.000 0.000 0.196 85 D C 1.932 178.246 176.300 0.023 0.000 0.986 85 D CA 0.911 54.911 54.000 0.000 0.000 0.829 85 D CB -0.548 40.253 40.800 0.000 0.000 0.983 85 D HN 0.277 nan 8.370 nan 0.000 0.453 86 L N 0.097 121.343 121.223 0.038 0.000 1.990 86 L HA -0.270 4.070 4.340 0.000 0.000 0.213 86 L C 2.103 178.944 176.870 -0.048 0.000 1.072 86 L CA 1.797 56.629 54.840 -0.013 0.000 0.755 86 L CB -0.251 41.792 42.059 -0.027 0.000 0.889 86 L HN 0.208 nan 8.230 nan 0.000 0.432 87 H N -1.206 117.895 119.070 0.052 0.000 2.502 87 H HA 0.039 4.595 4.556 0.000 0.000 0.283 87 H C 1.783 177.176 175.328 0.108 0.000 1.015 87 H CA 1.032 57.141 56.048 0.103 0.000 1.298 87 H CB 0.087 29.968 29.762 0.199 0.000 1.411 87 H HN 0.471 nan 8.280 nan 0.000 0.556 88 A N 0.253 123.153 122.820 0.133 0.000 1.982 88 A HA -0.029 4.291 4.320 0.000 0.000 0.217 88 A C 2.037 179.710 177.584 0.149 0.000 1.457 88 A CA 0.287 52.380 52.037 0.094 0.000 0.654 88 A CB -0.059 18.819 19.000 -0.203 0.000 1.150 88 A HN 0.160 nan 8.150 nan 0.000 0.509 89 Q N -0.005 119.841 119.800 0.078 0.000 2.084 89 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 89 Q C 1.971 178.006 176.000 0.059 0.000 0.978 89 Q CA 1.968 57.816 55.803 0.074 0.000 0.844 89 Q CB -0.322 28.439 28.738 0.037 0.000 0.898 89 Q HN 0.581 nan 8.270 nan 0.000 0.426 90 K N 0.875 121.298 120.400 0.037 0.000 1.992 90 K HA 0.013 4.333 4.320 0.000 0.000 0.210 90 K C 2.109 178.719 176.600 0.016 0.000 1.036 90 K CA 0.738 57.032 56.287 0.012 0.000 0.946 90 K CB -0.340 32.150 32.500 -0.017 0.000 0.742 90 K HN 0.062 nan 8.250 nan 0.000 0.442 91 L N 0.833 122.064 121.223 0.013 0.000 2.291 91 L HA 0.050 4.390 4.340 0.000 0.000 0.214 91 L C -0.035 176.920 176.870 0.141 0.000 1.120 91 L CA 0.164 55.030 54.840 0.044 0.000 0.799 91 L CB -0.363 41.697 42.059 0.001 0.000 0.925 91 L HN 0.278 nan 8.230 nan 0.000 0.446 92 R N -0.259 120.339 120.500 0.162 0.000 3.205 92 R HA -0.127 4.213 4.340 0.000 0.000 0.249 92 R C -0.695 175.782 176.300 0.295 0.000 0.937 92 R CA 0.163 56.390 56.100 0.211 0.000 0.641 92 R CB -2.885 27.494 30.300 0.132 0.000 1.114 92 R HN 0.087 nan 8.270 nan 0.000 0.451 93 V N 1.592 121.702 119.914 0.326 0.000 2.521 93 V HA 0.014 4.134 4.120 0.000 0.000 0.286 93 V C 1.307 177.590 176.094 0.315 0.000 1.034 93 V CA -0.335 62.137 62.300 0.286 0.000 1.045 93 V CB 1.239 33.136 31.823 0.123 0.000 0.974 93 V HN 0.254 nan 8.190 nan 0.000 0.480 94 D N 8.385 128.956 120.400 0.285 0.000 2.434 94 D HA 0.047 4.687 4.640 0.000 0.000 0.252 94 D C -1.022 175.399 176.300 0.203 0.000 1.185 94 D CA -1.538 52.589 54.000 0.211 0.000 0.886 94 D CB 1.724 42.642 40.800 0.196 0.000 1.148 94 D HN 0.310 nan 8.370 nan 0.000 0.483 95 P HA -0.192 nan 4.420 nan 0.000 0.219 95 P C 1.536 178.899 177.300 0.105 0.000 1.144 95 P CA 0.420 63.655 63.100 0.225 0.000 0.806 95 P CB 0.381 32.147 31.700 0.109 0.000 0.771 96 V N 0.309 120.204 119.914 -0.032 0.000 2.515 96 V HA -0.206 3.914 4.120 0.000 0.000 0.250 96 V C 1.937 177.623 176.094 -0.679 0.000 1.058 96 V CA 2.078 64.222 62.300 -0.260 0.000 1.064 96 V CB -1.359 30.358 31.823 -0.178 0.000 0.675 96 V HN 0.084 nan 8.190 nan 0.000 0.461 97 N N -0.600 117.807 118.700 -0.488 0.000 2.309 97 N HA -0.076 4.664 4.740 0.000 0.000 0.182 97 N C 1.499 176.675 175.510 -0.555 0.000 1.018 97 N CA 1.220 53.899 53.050 -0.618 0.000 0.876 97 N CB -0.236 38.076 38.487 -0.292 0.000 0.972 97 N HN 0.509 nan 8.380 nan 0.000 0.434 98 F N 1.338 121.089 119.950 -0.333 0.000 2.269 98 F HA -0.078 4.449 4.527 0.000 0.000 0.301 98 F C 2.086 177.743 175.800 -0.239 0.000 1.082 98 F CA 0.996 58.857 58.000 -0.232 0.000 1.360 98 F CB -0.026 38.857 39.000 -0.195 0.000 1.041 98 F HN -0.048 nan 8.300 nan 0.000 0.512 99 K N -0.082 120.176 120.400 -0.237 0.000 2.001 99 K HA -0.140 4.180 4.320 0.000 0.000 0.208 99 K C 1.972 178.485 176.600 -0.146 0.000 1.048 99 K CA 1.739 57.897 56.287 -0.215 0.000 0.932 99 K CB -0.565 31.736 32.500 -0.332 0.000 0.715 99 K HN 0.187 nan 8.250 nan 0.000 0.437 100 F N 1.087 120.871 119.950 -0.277 0.000 2.087 100 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 100 F C 2.384 178.126 175.800 -0.096 0.000 1.100 100 F CA 0.605 58.327 58.000 -0.464 0.000 1.226 100 F CB -0.390 38.164 39.000 -0.744 0.000 0.983 100 F HN 0.033 nan 8.300 nan 0.000 0.479 101 L N 0.346 121.614 121.223 0.076 0.000 2.056 101 L HA -0.076 4.264 4.340 0.000 0.000 0.207 101 L C 2.587 179.531 176.870 0.122 0.000 1.078 101 L CA 1.637 56.511 54.840 0.057 0.000 0.749 101 L CB -0.855 41.167 42.059 -0.061 0.000 0.901 101 L HN 0.158 nan 8.230 nan 0.000 0.433 102 G N -1.867 107.007 108.800 0.124 0.000 2.422 102 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 102 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 102 G C 1.327 176.389 174.900 0.270 0.000 1.146 102 G CA 0.957 46.169 45.100 0.186 0.000 0.769 102 G HN 0.523 nan 8.290 nan 0.000 0.547 103 H N 0.245 119.407 119.070 0.153 0.000 2.293 103 H HA -0.084 4.473 4.556 0.000 0.000 0.300 103 H C 2.512 177.931 175.328 0.152 0.000 1.082 103 H CA 1.759 57.907 56.048 0.167 0.000 1.308 103 H CB -0.711 29.178 29.762 0.213 0.000 1.375 103 H HN 0.245 nan 8.280 nan 0.000 0.495 104 C N -0.033 119.335 119.300 0.113 0.000 2.413 104 C HA -0.115 4.345 4.460 0.000 0.000 0.276 104 C C 2.734 177.710 174.990 -0.023 0.000 1.248 104 C CA 1.023 60.033 59.018 -0.013 0.000 1.742 104 C CB -1.629 26.158 27.740 0.079 0.000 2.017 104 C HN 0.653 nan 8.230 nan 0.000 0.481 105 F N 1.328 121.233 119.950 -0.075 0.000 2.095 105 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 105 F C 2.147 177.849 175.800 -0.165 0.000 1.104 105 F CA 1.641 59.583 58.000 -0.098 0.000 1.232 105 F CB -0.249 38.738 39.000 -0.022 0.000 0.987 105 F HN 0.121 nan 8.300 nan 0.000 0.475 106 L N -0.743 120.415 121.223 -0.108 0.000 2.083 106 L HA -0.233 4.107 4.340 0.000 0.000 0.209 106 L C 2.338 178.997 176.870 -0.353 0.000 1.083 106 L CA 0.785 55.467 54.840 -0.263 0.000 0.752 106 L CB -0.854 41.122 42.059 -0.137 0.000 0.899 106 L HN 0.030 nan 8.230 nan 0.000 0.433 107 V N -0.698 119.022 119.914 -0.324 0.000 2.343 107 V HA -0.255 3.865 4.120 0.000 0.000 0.247 107 V C 2.416 178.299 176.094 -0.351 0.000 1.051 107 V CA 1.555 63.668 62.300 -0.312 0.000 1.036 107 V CB -0.107 31.536 31.823 -0.301 0.000 0.654 107 V HN 0.191 nan 8.190 nan 0.000 0.451 108 V N -0.489 119.163 119.914 -0.436 0.000 2.295 108 V HA -0.224 3.896 4.120 0.000 0.000 0.246 108 V C 2.401 178.023 176.094 -0.787 0.000 1.049 108 V CA 1.994 63.924 62.300 -0.616 0.000 1.024 108 V CB -0.357 31.094 31.823 -0.621 0.000 0.648 108 V HN 0.404 nan 8.190 nan 0.000 0.447 109 V N 0.259 119.703 119.914 -0.783 0.000 2.343 109 V HA -0.273 3.847 4.120 0.000 0.000 0.247 109 V C 2.710 178.568 176.094 -0.394 0.000 1.051 109 V CA 2.006 63.897 62.300 -0.680 0.000 1.036 109 V CB -1.161 30.244 31.823 -0.697 0.000 0.654 109 V HN 0.568 nan 8.190 nan 0.000 0.451 110 A N -0.057 122.558 122.820 -0.342 0.000 1.908 110 A HA -0.215 4.105 4.320 0.000 0.000 0.218 110 A C 2.185 179.682 177.584 -0.146 0.000 1.181 110 A CA 2.120 54.028 52.037 -0.214 0.000 0.627 110 A CB -0.570 18.310 19.000 -0.201 0.000 0.818 110 A HN 0.516 nan 8.150 nan 0.000 0.445 111 I N -1.421 119.052 120.570 -0.161 0.000 2.315 111 I HA -0.247 3.923 4.170 0.000 0.000 0.248 111 I C 2.252 178.429 176.117 0.100 0.000 1.117 111 I CA 1.527 62.809 61.300 -0.031 0.000 1.404 111 I CB -0.494 37.507 38.000 0.003 0.000 1.071 111 I HN 0.509 nan 8.210 nan 0.000 0.419 112 H N -1.571 117.373 119.070 -0.211 0.000 2.553 112 H HA 0.098 4.654 4.556 0.000 0.000 0.276 112 H C 0.239 175.473 175.328 -0.158 0.000 0.979 112 H CA 0.325 56.278 56.048 -0.158 0.000 1.268 112 H CB 0.546 30.204 29.762 -0.173 0.000 1.450 112 H HN 0.349 nan 8.280 nan 0.000 0.527 113 H N -0.029 118.979 119.070 -0.103 0.000 2.616 113 H HA 0.108 4.664 4.556 0.000 0.000 0.229 113 H C -1.849 173.417 175.328 -0.104 0.000 1.418 113 H CA -1.842 54.152 56.048 -0.090 0.000 1.248 113 H CB 0.597 30.304 29.762 -0.091 0.000 1.822 113 H HN 0.222 nan 8.280 nan 0.000 0.522 114 P HA -0.215 nan 4.420 nan 0.000 0.218 114 P C 1.282 178.569 177.300 -0.022 0.000 1.146 114 P CA 1.514 64.591 63.100 -0.038 0.000 0.820 114 P CB 0.444 32.117 31.700 -0.046 0.000 0.778 115 S N -0.463 115.233 115.700 -0.008 0.000 2.446 115 S HA 0.170 4.640 4.470 0.000 0.000 0.225 115 S C 2.211 176.818 174.600 0.012 0.000 1.016 115 S CA 0.573 58.773 58.200 0.000 0.000 0.943 115 S CB -1.003 62.196 63.200 -0.002 0.000 0.786 115 S HN 0.142 nan 8.310 nan 0.000 0.508 116 A N 0.800 123.638 122.820 0.030 0.000 2.067 116 A HA 0.359 4.679 4.320 0.000 0.000 0.217 116 A C 1.380 178.953 177.584 -0.019 0.000 1.156 116 A CA 0.440 52.490 52.037 0.021 0.000 0.683 116 A CB -0.378 18.650 19.000 0.047 0.000 0.808 116 A HN 0.467 nan 8.150 nan 0.000 0.455 117 L N 2.190 123.390 121.223 -0.038 0.000 2.923 117 L HA 0.229 4.569 4.340 0.000 0.000 0.231 117 L C 0.833 177.693 176.870 -0.016 0.000 1.300 117 L CA 0.100 54.902 54.840 -0.062 0.000 1.184 117 L CB -0.683 41.294 42.059 -0.137 0.000 1.511 117 L HN 0.331 nan 8.230 nan 0.000 0.448 118 T N -2.596 111.966 114.554 0.013 0.000 2.856 118 T HA 0.310 4.660 4.350 0.000 0.000 0.306 118 T C 1.597 176.343 174.700 0.076 0.000 1.062 118 T CA -0.013 62.108 62.100 0.035 0.000 1.083 118 T CB 1.151 70.037 68.868 0.030 0.000 0.984 118 T HN 0.410 nan 8.240 nan 0.000 0.542 119 A N 0.569 123.442 122.820 0.087 0.000 1.986 119 A HA -0.137 4.183 4.320 0.000 0.000 0.220 119 A C 2.329 179.973 177.584 0.100 0.000 1.171 119 A CA 2.033 54.140 52.037 0.116 0.000 0.640 119 A CB -1.081 17.957 19.000 0.065 0.000 0.811 119 A HN 1.024 nan 8.150 nan 0.000 0.451 120 E N -0.565 119.677 120.200 0.070 0.000 2.028 120 E HA -0.112 4.238 4.350 0.000 0.000 0.191 120 E C 1.978 178.626 176.600 0.080 0.000 0.988 120 E CA 1.301 57.736 56.400 0.058 0.000 0.799 120 E CB -0.117 29.608 29.700 0.041 0.000 0.755 120 E HN 0.357 nan 8.360 nan 0.000 0.447 121 V N 0.577 120.539 119.914 0.081 0.000 2.287 121 V HA -0.313 3.807 4.120 0.000 0.000 0.248 121 V C 2.236 178.417 176.094 0.144 0.000 1.053 121 V CA 2.358 64.708 62.300 0.084 0.000 1.027 121 V CB -0.794 31.057 31.823 0.047 0.000 0.646 121 V HN 0.469 nan 8.190 nan 0.000 0.447 122 H N 0.031 119.120 119.070 0.031 0.000 2.357 122 H HA -0.271 4.285 4.556 -0.000 0.000 0.296 122 H C 2.192 177.558 175.328 0.064 0.000 1.108 122 H CA 1.581 57.655 56.048 0.043 0.000 1.273 122 H CB 0.106 29.887 29.762 0.032 0.000 1.367 122 H HN 0.460 nan 8.280 nan 0.000 0.498 123 A N -0.356 122.565 122.820 0.168 0.000 1.897 123 A HA -0.103 4.217 4.320 0.000 0.000 0.215 123 A C 2.562 180.219 177.584 0.121 0.000 1.181 123 A CA 1.320 53.406 52.037 0.081 0.000 0.620 123 A CB -0.486 18.530 19.000 0.026 0.000 0.821 123 A HN 0.456 nan 8.150 nan 0.000 0.443 124 S N -0.016 115.757 115.700 0.122 0.000 2.382 124 S HA -0.070 4.400 4.470 0.000 0.000 0.228 124 S C 1.821 176.531 174.600 0.184 0.000 1.027 124 S CA 1.209 59.484 58.200 0.124 0.000 0.991 124 S CB -0.398 62.857 63.200 0.091 0.000 0.823 124 S HN 0.491 nan 8.310 nan 0.000 0.469 125 L N 1.007 122.354 121.223 0.207 0.000 2.093 125 L HA -0.170 4.170 4.340 0.000 0.000 0.208 125 L C 2.334 179.400 176.870 0.326 0.000 1.085 125 L CA 1.560 56.570 54.840 0.285 0.000 0.755 125 L CB -0.476 41.731 42.059 0.247 0.000 0.904 125 L HN 0.327 nan 8.230 nan 0.000 0.435 126 D N -0.177 120.383 120.400 0.267 0.000 2.144 126 D HA -0.194 4.446 4.640 0.000 0.000 0.200 126 D C 2.121 178.518 176.300 0.162 0.000 0.978 126 D CA 1.179 55.310 54.000 0.218 0.000 0.833 126 D CB 0.239 41.150 40.800 0.184 0.000 0.961 126 D HN 0.141 nan 8.370 nan 0.000 0.470 127 K N -0.678 119.815 120.400 0.155 0.000 2.155 127 K HA -0.094 4.226 4.320 0.000 0.000 0.203 127 K C 1.929 178.612 176.600 0.138 0.000 1.052 127 K CA 0.508 56.863 56.287 0.114 0.000 0.948 127 K CB -0.230 32.331 32.500 0.102 0.000 0.728 127 K HN 0.216 nan 8.250 nan 0.000 0.448 128 F N 2.261 122.243 119.950 0.054 0.000 2.075 128 F HA -0.135 4.392 4.527 0.000 0.000 0.297 128 F C 1.792 177.604 175.800 0.020 0.000 1.113 128 F CA 1.295 59.319 58.000 0.040 0.000 1.218 128 F CB -0.292 38.758 39.000 0.083 0.000 0.984 128 F HN -0.155 nan 8.300 nan 0.000 0.472 129 L N -1.055 120.188 121.223 0.033 0.000 2.046 129 L HA -0.264 4.076 4.340 0.000 0.000 0.208 129 L C 2.757 179.549 176.870 -0.130 0.000 1.077 129 L CA 1.223 56.010 54.840 -0.089 0.000 0.747 129 L CB -1.145 40.969 42.059 0.092 0.000 0.896 129 L HN 0.310 nan 8.230 nan 0.000 0.432 130 C N -0.184 119.077 119.300 -0.064 0.000 2.440 130 C HA -0.103 4.357 4.460 0.000 0.000 0.278 130 C C 3.125 178.022 174.990 -0.154 0.000 1.295 130 C CA 0.693 59.660 59.018 -0.086 0.000 1.738 130 C CB -0.726 26.991 27.740 -0.038 0.000 1.987 130 C HN 0.597 nan 8.230 nan 0.000 0.492 131 A N -0.347 122.372 122.820 -0.170 0.000 1.858 131 A HA -0.098 4.222 4.320 0.000 0.000 0.216 131 A C 2.292 179.697 177.584 -0.299 0.000 1.190 131 A CA 2.238 54.153 52.037 -0.204 0.000 0.617 131 A CB -0.897 17.998 19.000 -0.174 0.000 0.827 131 A HN 0.364 nan 8.150 nan 0.000 0.443 132 V N -0.014 119.641 119.914 -0.430 0.000 2.233 132 V HA -0.216 3.904 4.120 0.000 0.000 0.247 132 V C 2.861 178.714 176.094 -0.403 0.000 1.050 132 V CA 2.200 64.228 62.300 -0.453 0.000 1.010 132 V CB -1.510 29.966 31.823 -0.578 0.000 0.637 132 V HN 0.623 nan 8.190 nan 0.000 0.444 133 G N -1.143 107.426 108.800 -0.385 0.000 2.450 133 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 133 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 133 G C 1.652 176.169 174.900 -0.639 0.000 1.130 133 G CA 1.597 46.330 45.100 -0.612 0.000 0.760 133 G HN 0.478 nan 8.290 nan 0.000 0.557 134 T N 0.723 115.043 114.554 -0.389 0.000 2.614 134 T HA -0.139 4.211 4.350 0.000 0.000 0.263 134 T C 2.552 177.045 174.700 -0.346 0.000 1.055 134 T CA 1.436 63.351 62.100 -0.309 0.000 1.162 134 T CB -0.459 68.287 68.868 -0.203 0.000 0.863 134 T HN 0.038 nan 8.240 nan 0.000 0.414 135 V N 1.997 121.724 119.914 -0.312 0.000 2.324 135 V HA -0.142 3.978 4.120 0.000 0.000 0.250 135 V C 2.418 178.309 176.094 -0.338 0.000 1.060 135 V CA 1.296 63.426 62.300 -0.283 0.000 1.042 135 V CB -0.625 31.057 31.823 -0.235 0.000 0.650 135 V HN 0.428 nan 8.190 nan 0.000 0.450 136 L N 0.637 121.598 121.223 -0.436 0.000 2.549 136 L HA -0.060 4.280 4.340 0.000 0.000 0.229 136 L C 2.139 178.743 176.870 -0.443 0.000 1.158 136 L CA 2.400 56.978 54.840 -0.437 0.000 0.842 136 L CB -1.526 40.209 42.059 -0.540 0.000 0.952 136 L HN 0.752 nan 8.230 nan 0.000 0.452 137 T N -6.482 107.739 114.554 -0.555 0.000 2.980 137 T HA 0.195 4.545 4.350 0.000 0.000 0.252 137 T C 1.817 175.947 174.700 -0.950 0.000 0.962 137 T CA 0.474 62.223 62.100 -0.584 0.000 0.932 137 T CB 0.117 68.823 68.868 -0.269 0.000 1.188 137 T HN 0.035 nan 8.240 nan 0.000 0.500 138 A N 2.258 124.744 122.820 -0.557 0.000 2.171 138 A HA -0.252 4.068 4.320 0.000 0.000 0.223 138 A C 2.137 179.468 177.584 -0.421 0.000 1.166 138 A CA 2.354 54.151 52.037 -0.399 0.000 0.668 138 A CB -0.978 17.863 19.000 -0.264 0.000 0.807 138 A HN 0.478 nan 8.150 nan 0.000 0.475 139 K N -0.168 119.891 120.400 -0.568 0.000 2.207 139 K HA -0.214 4.106 4.320 0.000 0.000 0.208 139 K C 0.936 177.422 176.600 -0.189 0.000 1.046 139 K CA 2.029 58.105 56.287 -0.352 0.000 0.929 139 K CB -0.803 31.496 32.500 -0.334 0.000 0.720 139 K HN 0.761 nan 8.250 nan 0.000 0.463 140 Y N -0.678 119.595 120.300 -0.044 0.000 2.473 140 Y HA 0.200 4.750 4.550 0.000 0.000 0.329 140 Y C 0.642 176.516 175.900 -0.043 0.000 1.207 140 Y CA -0.833 57.244 58.100 -0.038 0.000 1.266 140 Y CB 0.137 38.575 38.460 -0.036 0.000 1.091 140 Y HN -0.139 nan 8.280 nan 0.000 0.501 141 R N 0.000 120.505 120.500 0.009 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 141 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535