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 3fs4_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSGTDKTNV KGIFSKISSH AEEYGAETLE RMFITYPQTK TYFPHFDLHH DATA SEQUENCE GSAQIKAHGK KVANALIEAV NHIDDISGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPSALTPE VHASLDKFLC AVGAVLTAKY 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 0.026 0.000 1.182 1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 L N 2.683 123.926 121.223 0.034 0.000 2.282 2 L HA 0.727 5.069 4.340 0.003 0.000 0.288 2 L C 0.697 177.584 176.870 0.029 0.000 1.033 2 L CA -0.134 54.732 54.840 0.044 0.000 0.807 2 L CB 1.734 43.833 42.059 0.066 0.000 1.209 2 L HN 0.955 nan 8.230 nan 0.000 0.423 3 S N 1.383 117.098 115.700 0.025 0.000 2.614 3 S HA 0.242 4.714 4.470 0.003 0.000 0.265 3 S C 1.355 175.962 174.600 0.013 0.000 1.303 3 S CA -0.210 58.000 58.200 0.016 0.000 1.000 3 S CB 1.469 64.678 63.200 0.015 0.000 0.935 3 S HN 0.773 nan 8.310 nan 0.000 0.551 4 G N 0.698 109.502 108.800 0.007 0.000 2.475 4 G HA2 -0.180 3.781 3.960 0.003 0.000 0.220 4 G HA3 -0.180 3.781 3.960 0.003 0.000 0.220 4 G C 1.156 176.057 174.900 0.002 0.000 1.125 4 G CA 1.329 46.431 45.100 0.002 0.000 0.755 4 G HN 0.758 nan 8.290 nan 0.000 0.565 5 T N 0.714 115.272 114.554 0.006 0.000 2.857 5 T HA -0.043 4.308 4.350 0.003 0.000 0.266 5 T C 1.991 176.698 174.700 0.012 0.000 1.048 5 T CA 1.244 63.349 62.100 0.008 0.000 1.139 5 T CB -0.199 68.675 68.868 0.011 0.000 0.874 5 T HN 0.197 nan 8.240 nan 0.000 0.455 6 D N 1.581 121.992 120.400 0.018 0.000 2.078 6 D HA -0.065 4.577 4.640 0.003 0.000 0.193 6 D C 2.184 178.488 176.300 0.006 0.000 0.990 6 D CA 1.134 55.151 54.000 0.028 0.000 0.827 6 D CB -0.201 40.626 40.800 0.045 0.000 0.975 6 D HN 0.366 nan 8.370 nan 0.000 0.451 7 K N 0.081 120.478 120.400 -0.005 0.000 2.074 7 K HA -0.119 4.203 4.320 0.003 0.000 0.209 7 K C 2.216 178.785 176.600 -0.051 0.000 1.048 7 K CA 1.323 57.586 56.287 -0.039 0.000 0.926 7 K CB -0.302 32.181 32.500 -0.029 0.000 0.713 7 K HN 0.039 nan 8.250 nan 0.000 0.444 8 T N 1.182 115.720 114.554 -0.025 0.000 2.788 8 T HA -0.079 4.272 4.350 0.003 0.000 0.268 8 T C 1.604 176.297 174.700 -0.011 0.000 1.044 8 T CA 1.107 63.195 62.100 -0.020 0.000 1.139 8 T CB -0.167 68.696 68.868 -0.009 0.000 0.867 8 T HN 0.207 nan 8.240 nan 0.000 0.454 9 N N 0.827 119.527 118.700 0.001 0.000 2.084 9 N HA -0.063 4.678 4.740 0.003 0.000 0.190 9 N C 1.995 177.521 175.510 0.027 0.000 1.030 9 N CA 0.923 53.985 53.050 0.020 0.000 0.849 9 N CB -0.640 37.869 38.487 0.037 0.000 1.012 9 N HN 0.217 nan 8.380 nan 0.000 0.423 10 V N 1.658 121.569 119.914 -0.004 0.000 2.261 10 V HA -0.209 3.913 4.120 0.003 0.000 0.246 10 V C 2.215 178.318 176.094 0.015 0.000 1.047 10 V CA 1.557 63.839 62.300 -0.029 0.000 1.015 10 V CB -0.454 31.189 31.823 -0.299 0.000 0.642 10 V HN 0.276 nan 8.190 nan 0.000 0.446 11 K N 0.307 120.665 120.400 -0.069 0.000 2.103 11 K HA -0.117 4.204 4.320 0.003 0.000 0.207 11 K C 2.239 178.861 176.600 0.037 0.000 1.048 11 K CA 1.435 57.697 56.287 -0.041 0.000 0.930 11 K CB -0.656 31.801 32.500 -0.071 0.000 0.716 11 K HN 0.572 nan 8.250 nan 0.000 0.444 12 G N 1.429 110.243 108.800 0.024 0.000 2.433 12 G HA2 -0.261 3.701 3.960 0.003 0.000 0.216 12 G HA3 -0.261 3.701 3.960 0.003 0.000 0.216 12 G C 1.490 176.398 174.900 0.014 0.000 1.186 12 G CA 0.658 45.767 45.100 0.016 0.000 0.779 12 G HN 0.247 nan 8.290 nan 0.000 0.543 13 I N -0.848 119.740 120.570 0.030 0.000 2.394 13 I HA 0.012 4.184 4.170 0.003 0.000 0.251 13 I C 2.319 178.401 176.117 -0.059 0.000 1.136 13 I CA 0.847 62.126 61.300 -0.035 0.000 1.425 13 I CB -0.003 37.990 38.000 -0.012 0.000 1.079 13 I HN 0.159 nan 8.210 nan 0.000 0.425 14 F N -0.144 119.780 119.950 -0.043 0.000 2.259 14 F HA -0.170 4.359 4.527 0.002 0.000 0.298 14 F C 2.696 178.482 175.800 -0.022 0.000 1.088 14 F CA 1.329 59.324 58.000 -0.008 0.000 1.358 14 F CB -0.336 38.643 39.000 -0.035 0.000 1.040 14 F HN -0.038 nan 8.300 nan 0.000 0.505 15 S N -0.309 115.457 115.700 0.110 0.000 2.399 15 S HA -0.189 4.283 4.470 0.003 0.000 0.231 15 S C 1.908 176.500 174.600 -0.013 0.000 1.022 15 S CA 1.127 59.351 58.200 0.039 0.000 0.983 15 S CB -0.188 63.023 63.200 0.018 0.000 0.803 15 S HN 0.291 nan 8.310 nan 0.000 0.480 16 K N 0.478 120.824 120.400 -0.089 0.000 2.365 16 K HA 0.115 4.436 4.320 0.003 0.000 0.199 16 K C 1.671 178.135 176.600 -0.226 0.000 1.045 16 K CA 0.395 56.557 56.287 -0.209 0.000 0.962 16 K CB -0.125 32.142 32.500 -0.388 0.000 0.759 16 K HN 0.341 nan 8.250 nan 0.000 0.469 17 I N -0.163 120.339 120.570 -0.113 0.000 2.058 17 I HA -0.348 3.824 4.170 0.003 0.000 0.235 17 I C 2.427 178.638 176.117 0.157 0.000 1.053 17 I CA 1.690 63.030 61.300 0.066 0.000 1.313 17 I CB -0.179 37.826 38.000 0.009 0.000 1.039 17 I HN 0.124 nan 8.210 nan 0.000 0.396 18 S N -0.854 114.872 115.700 0.042 0.000 2.524 18 S HA 0.015 4.487 4.470 0.003 0.000 0.222 18 S C 1.550 176.111 174.600 -0.065 0.000 1.040 18 S CA 0.304 58.510 58.200 0.009 0.000 0.915 18 S CB -0.056 63.157 63.200 0.021 0.000 0.831 18 S HN 0.423 nan 8.310 nan 0.000 0.492 19 S N 0.633 116.222 115.700 -0.185 0.000 2.763 19 S HA 0.273 4.745 4.470 0.003 0.000 0.237 19 S C 0.308 174.556 174.600 -0.588 0.000 0.966 19 S CA -0.410 57.592 58.200 -0.329 0.000 1.017 19 S CB -0.558 62.430 63.200 -0.353 0.000 0.780 19 S HN 0.585 nan 8.310 nan 0.000 0.476 20 H N -0.068 118.828 119.070 -0.291 0.000 2.567 20 H HA 0.494 5.052 4.556 0.003 0.000 0.267 20 H C 1.789 176.816 175.328 -0.502 0.000 1.148 20 H CA 0.207 55.910 56.048 -0.576 0.000 1.031 20 H CB 0.398 29.451 29.762 -1.181 0.000 1.691 20 H HN 0.508 nan 8.280 nan 0.000 0.588 21 A N 1.304 124.051 122.820 -0.122 0.000 1.859 21 A HA -0.246 4.075 4.320 0.003 0.000 0.217 21 A C 2.212 179.824 177.584 0.047 0.000 1.198 21 A CA 1.941 53.993 52.037 0.024 0.000 0.629 21 A CB -0.126 18.909 19.000 0.057 0.000 0.830 21 A HN 0.275 nan 8.150 nan 0.000 0.446 22 E N -0.061 120.146 120.200 0.012 0.000 2.033 22 E HA -0.239 4.113 4.350 0.003 0.000 0.199 22 E C 2.031 178.676 176.600 0.075 0.000 1.011 22 E CA 1.986 58.411 56.400 0.042 0.000 0.815 22 E CB -0.361 29.352 29.700 0.022 0.000 0.755 22 E HN 0.927 nan 8.360 nan 0.000 0.451 23 E N -0.598 119.636 120.200 0.056 0.000 2.150 23 E HA -0.201 4.151 4.350 0.003 0.000 0.193 23 E C 1.622 178.373 176.600 0.252 0.000 0.985 23 E CA 0.996 57.471 56.400 0.125 0.000 0.814 23 E CB -0.370 29.401 29.700 0.119 0.000 0.752 23 E HN 0.260 nan 8.360 nan 0.000 0.466 24 Y N 1.314 121.611 120.300 -0.005 0.000 2.263 24 Y HA 0.154 4.707 4.550 0.004 0.000 0.292 24 Y C 2.689 178.637 175.900 0.081 0.000 1.130 24 Y CA 0.752 58.827 58.100 -0.041 0.000 1.179 24 Y CB -1.108 37.301 38.460 -0.086 0.000 0.998 24 Y HN 0.239 nan 8.280 nan 0.000 0.532 25 G N -0.261 108.712 108.800 0.289 0.000 2.418 25 G HA2 -0.187 3.775 3.960 0.003 0.000 0.217 25 G HA3 -0.187 3.775 3.960 0.003 0.000 0.217 25 G C 1.961 176.955 174.900 0.156 0.000 1.158 25 G CA 1.197 46.432 45.100 0.224 0.000 0.771 25 G HN 0.437 nan 8.290 nan 0.000 0.545 26 A N 0.576 123.485 122.820 0.149 0.000 1.873 26 A HA -0.011 4.311 4.320 0.003 0.000 0.215 26 A C 2.149 179.802 177.584 0.115 0.000 1.186 26 A CA 1.974 54.092 52.037 0.135 0.000 0.616 26 A CB -0.495 18.588 19.000 0.139 0.000 0.823 26 A HN 0.444 nan 8.150 nan 0.000 0.442 27 E N -0.765 119.506 120.200 0.119 0.000 2.110 27 E HA -0.162 4.190 4.350 0.003 0.000 0.193 27 E C 1.967 178.585 176.600 0.031 0.000 0.988 27 E CA 1.591 58.037 56.400 0.077 0.000 0.804 27 E CB -0.136 29.608 29.700 0.072 0.000 0.745 27 E HN 0.577 nan 8.360 nan 0.000 0.458 28 T N 1.203 115.790 114.554 0.054 0.000 2.720 28 T HA -0.167 4.184 4.350 0.003 0.000 0.268 28 T C 1.851 176.517 174.700 -0.057 0.000 1.037 28 T CA 1.200 63.331 62.100 0.050 0.000 1.144 28 T CB -0.135 68.848 68.868 0.193 0.000 0.864 28 T HN 0.142 nan 8.240 nan 0.000 0.444 29 L N 0.421 121.575 121.223 -0.116 0.000 2.095 29 L HA -0.001 4.341 4.340 0.003 0.000 0.204 29 L C 2.782 179.324 176.870 -0.546 0.000 1.080 29 L CA 1.118 55.692 54.840 -0.443 0.000 0.759 29 L CB -0.485 41.363 42.059 -0.351 0.000 0.914 29 L HN 0.260 nan 8.230 nan 0.000 0.439 30 E N 0.251 120.372 120.200 -0.132 0.000 2.058 30 E HA -0.258 4.094 4.350 0.003 0.000 0.194 30 E C 2.319 178.919 176.600 0.000 0.000 0.997 30 E CA 1.236 57.665 56.400 0.049 0.000 0.801 30 E CB -0.177 29.597 29.700 0.124 0.000 0.746 30 E HN 0.441 nan 8.360 nan 0.000 0.450 31 R N 0.389 120.861 120.500 -0.046 0.000 2.091 31 R HA -0.110 4.231 4.340 0.003 0.000 0.238 31 R C 2.472 178.733 176.300 -0.064 0.000 1.136 31 R CA 1.504 57.571 56.100 -0.055 0.000 0.959 31 R CB -0.330 29.939 30.300 -0.052 0.000 0.856 31 R HN 0.216 nan 8.270 nan 0.000 0.437 32 M N 0.016 119.556 119.600 -0.101 0.000 2.108 32 M HA -0.187 4.295 4.480 0.003 0.000 0.261 32 M C 1.396 177.729 176.300 0.056 0.000 1.066 32 M CA 1.789 57.078 55.300 -0.018 0.000 1.107 32 M CB -0.027 32.476 32.600 -0.162 0.000 1.356 32 M HN 0.033 nan 8.290 nan 0.000 0.406 33 F N -0.023 119.956 119.950 0.049 0.000 2.186 33 F HA -0.133 4.396 4.527 0.003 0.000 0.299 33 F C 2.288 178.095 175.800 0.012 0.000 1.090 33 F CA 1.164 59.181 58.000 0.028 0.000 1.307 33 F CB -0.928 38.060 39.000 -0.020 0.000 1.019 33 F HN 0.180 nan 8.300 nan 0.000 0.489 34 I N -0.874 119.789 120.570 0.156 0.000 2.480 34 I HA -0.202 3.969 4.170 0.003 0.000 0.251 34 I C 2.013 178.105 176.117 -0.040 0.000 1.124 34 I CA 1.180 62.511 61.300 0.052 0.000 1.444 34 I CB -0.233 37.780 38.000 0.021 0.000 1.098 34 I HN 0.046 nan 8.210 nan 0.000 0.428 35 T N 0.080 114.546 114.554 -0.147 0.000 2.942 35 T HA -0.063 4.288 4.350 0.003 0.000 0.265 35 T C -0.254 174.144 174.700 -0.503 0.000 1.062 35 T CA 1.108 62.951 62.100 -0.428 0.000 1.139 35 T CB -0.137 68.316 68.868 -0.693 0.000 0.883 35 T HN 0.224 nan 8.240 nan 0.000 0.468 36 Y N 0.493 120.830 120.300 0.063 0.000 2.584 36 Y HA 0.330 4.880 4.550 0.001 0.000 0.358 36 Y C -2.165 173.807 175.900 0.120 0.000 1.028 36 Y CA -3.283 54.863 58.100 0.076 0.000 1.148 36 Y CB 1.013 39.513 38.460 0.066 0.000 1.126 36 Y HN 0.023 nan 8.280 nan 0.000 0.658 37 P HA -0.239 nan 4.420 nan 0.000 0.219 37 P C 1.455 178.857 177.300 0.170 0.000 1.146 37 P CA 1.403 64.602 63.100 0.164 0.000 0.808 37 P CB 0.374 32.127 31.700 0.089 0.000 0.779 38 Q N 0.682 120.587 119.800 0.175 0.000 2.297 38 Q HA -0.151 4.191 4.340 0.003 0.000 0.208 38 Q C 1.471 177.602 176.000 0.218 0.000 0.981 38 Q CA 2.440 58.334 55.803 0.152 0.000 0.876 38 Q CB -1.944 26.873 28.738 0.132 0.000 0.921 38 Q HN 0.334 nan 8.270 nan 0.000 0.446 39 T N -1.648 113.096 114.554 0.316 0.000 3.072 39 T HA 0.037 4.388 4.350 0.003 0.000 0.266 39 T C 1.522 176.564 174.700 0.570 0.000 1.127 39 T CA 0.654 63.034 62.100 0.466 0.000 1.107 39 T CB -0.038 69.082 68.868 0.420 0.000 0.910 39 T HN 0.341 nan 8.240 nan 0.000 0.513 40 K N 0.680 121.283 120.400 0.339 0.000 2.360 40 K HA -0.058 4.263 4.320 0.003 0.000 0.201 40 K C 2.394 179.055 176.600 0.102 0.000 1.046 40 K CA 1.254 57.590 56.287 0.082 0.000 0.945 40 K CB -0.405 32.037 32.500 -0.095 0.000 0.750 40 K HN 0.383 nan 8.250 nan 0.000 0.464 41 T N -0.188 114.406 114.554 0.067 0.000 2.962 41 T HA -0.123 4.229 4.350 0.003 0.000 0.270 41 T C 1.236 175.794 174.700 -0.236 0.000 1.088 41 T CA 1.028 63.050 62.100 -0.130 0.000 1.127 41 T CB -0.117 68.594 68.868 -0.262 0.000 0.883 41 T HN 0.227 nan 8.240 nan 0.000 0.493 42 Y N -0.509 119.775 120.300 -0.026 0.000 2.546 42 Y HA 0.312 4.863 4.550 0.003 0.000 0.287 42 Y C 0.514 176.060 175.900 -0.591 0.000 1.158 42 Y CA 0.001 57.922 58.100 -0.300 0.000 1.307 42 Y CB 0.086 38.306 38.460 -0.401 0.000 1.036 42 Y HN 0.245 nan 8.280 nan 0.000 0.532 43 F N 0.026 119.944 119.950 -0.054 0.000 2.831 43 F HA 0.330 4.859 4.527 0.003 0.000 0.355 43 F C -1.709 174.024 175.800 -0.112 0.000 1.341 43 F CA -2.123 55.705 58.000 -0.288 0.000 1.201 43 F CB 0.407 38.972 39.000 -0.725 0.000 1.058 43 F HN -0.107 nan 8.300 nan 0.000 0.514 44 P HA -0.225 nan 4.420 nan 0.000 0.219 44 P C 1.386 178.814 177.300 0.214 0.000 1.146 44 P CA 1.756 64.942 63.100 0.145 0.000 0.808 44 P CB -0.155 31.597 31.700 0.087 0.000 0.779 45 H N -2.636 116.504 119.070 0.117 0.000 2.529 45 H HA 0.104 4.661 4.556 0.003 0.000 0.277 45 H C 0.470 175.992 175.328 0.323 0.000 0.999 45 H CA -0.297 55.862 56.048 0.185 0.000 1.256 45 H CB -1.139 28.727 29.762 0.175 0.000 1.402 45 H HN 0.018 nan 8.280 nan 0.000 0.566 46 F N 2.477 122.263 119.950 -0.274 0.000 2.389 46 F HA 0.166 4.694 4.527 0.003 0.000 0.337 46 F C 0.770 176.508 175.800 -0.103 0.000 1.112 46 F CA -1.394 56.487 58.000 -0.199 0.000 1.192 46 F CB 0.732 39.599 39.000 -0.222 0.000 1.185 46 F HN 0.013 nan 8.300 nan 0.000 0.552 47 D N 3.083 123.518 120.400 0.058 0.000 2.358 47 D HA 0.083 4.725 4.640 0.003 0.000 0.258 47 D C 0.464 176.792 176.300 0.047 0.000 1.223 47 D CA 0.357 54.397 54.000 0.066 0.000 0.886 47 D CB 0.493 41.328 40.800 0.058 0.000 1.120 47 D HN 0.508 nan 8.370 nan 0.000 0.482 48 L N 3.194 124.380 121.223 -0.061 0.000 2.607 48 L HA 0.118 4.460 4.340 0.003 0.000 0.228 48 L C 0.419 177.212 176.870 -0.128 0.000 1.123 48 L CA -0.356 54.388 54.840 -0.161 0.000 0.890 48 L CB -0.273 41.571 42.059 -0.357 0.000 1.103 48 L HN 0.413 nan 8.230 nan 0.000 0.468 49 H N -0.532 118.540 119.070 0.004 0.000 3.064 49 H HA -0.062 4.495 4.556 0.003 0.000 0.329 49 H C 0.454 175.811 175.328 0.048 0.000 1.020 49 H CA -0.051 56.014 56.048 0.028 0.000 1.402 49 H CB 0.048 29.809 29.762 -0.001 0.000 1.379 49 H HN 0.113 nan 8.280 nan 0.000 0.594 50 H N 1.954 121.117 119.070 0.154 0.000 3.140 50 H HA 0.041 4.599 4.556 0.003 0.000 0.316 50 H C 1.375 176.767 175.328 0.108 0.000 0.986 50 H CA 0.698 56.818 56.048 0.121 0.000 1.397 50 H CB -0.100 29.718 29.762 0.093 0.000 1.377 50 H HN 0.900 nan 8.280 nan 0.000 0.585 51 G N 3.180 111.845 108.800 -0.226 0.000 2.159 51 G HA2 -0.328 3.634 3.960 0.003 0.000 0.256 51 G HA3 -0.328 3.634 3.960 0.003 0.000 0.256 51 G C 0.444 175.265 174.900 -0.132 0.000 0.977 51 G CA 0.577 45.504 45.100 -0.289 0.000 0.652 51 G HN 1.289 nan 8.290 nan 0.000 0.531 52 S N -0.199 115.469 115.700 -0.053 0.000 2.566 52 S HA 0.588 5.060 4.470 0.003 0.000 0.280 52 S C 1.812 176.389 174.600 -0.039 0.000 1.343 52 S CA 0.601 58.782 58.200 -0.032 0.000 1.036 52 S CB 1.597 64.800 63.200 0.005 0.000 0.866 52 S HN 1.763 nan 8.310 nan 0.000 0.526 53 A N 2.146 124.929 122.820 -0.062 0.000 1.898 53 A HA -0.094 4.227 4.320 0.003 0.000 0.216 53 A C 2.347 179.872 177.584 -0.099 0.000 1.181 53 A CA 1.626 53.626 52.037 -0.062 0.000 0.620 53 A CB -1.106 17.858 19.000 -0.061 0.000 0.819 53 A HN 0.942 nan 8.150 nan 0.000 0.442 54 Q N -0.424 119.246 119.800 -0.217 0.000 2.077 54 Q HA -0.169 4.173 4.340 0.003 0.000 0.206 54 Q C 1.996 177.841 176.000 -0.258 0.000 0.989 54 Q CA 1.858 57.378 55.803 -0.473 0.000 0.853 54 Q CB -0.389 27.706 28.738 -1.072 0.000 0.907 54 Q HN 0.750 nan 8.270 nan 0.000 0.418 55 I N 0.469 121.026 120.570 -0.023 0.000 2.286 55 I HA -0.301 3.870 4.170 0.003 0.000 0.248 55 I C 2.199 178.439 176.117 0.206 0.000 1.115 55 I CA 1.193 62.648 61.300 0.259 0.000 1.392 55 I CB -0.193 37.972 38.000 0.276 0.000 1.065 55 I HN 0.152 nan 8.210 nan 0.000 0.418 56 K N 0.766 121.230 120.400 0.107 0.000 2.025 56 K HA -0.121 4.201 4.320 0.003 0.000 0.207 56 K C 2.306 178.964 176.600 0.097 0.000 1.049 56 K CA 1.469 57.812 56.287 0.092 0.000 0.933 56 K CB -0.241 32.289 32.500 0.050 0.000 0.714 56 K HN 0.291 nan 8.250 nan 0.000 0.438 57 A N 0.652 123.520 122.820 0.079 0.000 1.902 57 A HA -0.233 4.089 4.320 0.003 0.000 0.217 57 A C 1.944 179.632 177.584 0.172 0.000 1.181 57 A CA 1.906 53.998 52.037 0.091 0.000 0.623 57 A CB -0.722 18.307 19.000 0.048 0.000 0.818 57 A HN 0.390 nan 8.150 nan 0.000 0.443 58 H N -0.629 118.545 119.070 0.174 0.000 2.363 58 H HA 0.065 4.622 4.556 0.003 0.000 0.301 58 H C 2.174 177.635 175.328 0.221 0.000 1.074 58 H CA 1.668 57.889 56.048 0.288 0.000 1.354 58 H CB -0.564 29.529 29.762 0.551 0.000 1.397 58 H HN 0.327 nan 8.280 nan 0.000 0.516 59 G N 0.522 109.408 108.800 0.144 0.000 2.450 59 G HA2 -0.337 3.625 3.960 0.003 0.000 0.220 59 G HA3 -0.337 3.625 3.960 0.003 0.000 0.220 59 G C 1.702 176.631 174.900 0.049 0.000 1.130 59 G CA 0.895 46.039 45.100 0.074 0.000 0.760 59 G HN 0.463 nan 8.290 nan 0.000 0.557 60 K N 0.616 121.051 120.400 0.059 0.000 2.057 60 K HA -0.076 4.246 4.320 0.003 0.000 0.207 60 K C 2.453 179.074 176.600 0.034 0.000 1.049 60 K CA 1.299 57.618 56.287 0.053 0.000 0.931 60 K CB -0.159 32.373 32.500 0.053 0.000 0.714 60 K HN 0.228 nan 8.250 nan 0.000 0.440 61 K N 0.294 120.697 120.400 0.005 0.000 2.025 61 K HA -0.089 4.233 4.320 0.003 0.000 0.207 61 K C 2.067 178.650 176.600 -0.028 0.000 1.049 61 K CA 1.438 57.724 56.287 -0.002 0.000 0.933 61 K CB -0.158 32.350 32.500 0.013 0.000 0.714 61 K HN 0.000 nan 8.250 nan 0.000 0.438 62 V N 1.732 121.577 119.914 -0.116 0.000 2.392 62 V HA -0.281 3.841 4.120 0.003 0.000 0.249 62 V C 2.432 178.540 176.094 0.023 0.000 1.059 62 V CA 2.137 64.400 62.300 -0.062 0.000 1.051 62 V CB -0.789 30.981 31.823 -0.088 0.000 0.658 62 V HN 0.368 nan 8.190 nan 0.000 0.455 63 A N 0.228 123.091 122.820 0.072 0.000 1.897 63 A HA -0.147 4.175 4.320 0.003 0.000 0.215 63 A C 2.084 179.760 177.584 0.152 0.000 1.181 63 A CA 1.575 53.706 52.037 0.156 0.000 0.620 63 A CB -0.575 18.539 19.000 0.189 0.000 0.821 63 A HN 0.563 nan 8.150 nan 0.000 0.443 64 N N 0.840 119.600 118.700 0.100 0.000 2.166 64 N HA -0.123 4.619 4.740 0.003 0.000 0.186 64 N C 1.877 177.431 175.510 0.073 0.000 1.019 64 N CA 1.531 54.632 53.050 0.085 0.000 0.856 64 N CB -0.606 37.918 38.487 0.062 0.000 0.993 64 N HN 0.463 nan 8.380 nan 0.000 0.426 65 A N 1.425 124.279 122.820 0.056 0.000 1.908 65 A HA -0.096 4.226 4.320 0.003 0.000 0.218 65 A C 2.393 179.999 177.584 0.036 0.000 1.181 65 A CA 1.053 53.114 52.037 0.039 0.000 0.627 65 A CB -0.785 18.230 19.000 0.025 0.000 0.818 65 A HN 0.224 nan 8.150 nan 0.000 0.445 66 L N -0.909 120.345 121.223 0.052 0.000 2.056 66 L HA -0.158 4.184 4.340 0.003 0.000 0.207 66 L C 2.493 179.360 176.870 -0.004 0.000 1.078 66 L CA 1.185 56.069 54.840 0.072 0.000 0.749 66 L CB -0.503 41.641 42.059 0.142 0.000 0.901 66 L HN 0.366 nan 8.230 nan 0.000 0.433 67 I N -0.056 120.557 120.570 0.072 0.000 2.226 67 I HA -0.287 3.884 4.170 0.003 0.000 0.245 67 I C 2.608 178.708 176.117 -0.029 0.000 1.100 67 I CA 1.248 62.548 61.300 0.001 0.000 1.374 67 I CB -0.177 37.903 38.000 0.135 0.000 1.057 67 I HN 0.253 nan 8.210 nan 0.000 0.413 68 E N 1.410 121.634 120.200 0.040 0.000 2.118 68 E HA -0.239 4.113 4.350 0.003 0.000 0.195 68 E C 2.047 178.731 176.600 0.140 0.000 0.992 68 E CA 1.722 58.184 56.400 0.103 0.000 0.804 68 E CB -0.117 29.646 29.700 0.105 0.000 0.741 68 E HN 0.457 nan 8.360 nan 0.000 0.458 69 A N -0.133 122.735 122.820 0.079 0.000 1.929 69 A HA -0.055 4.267 4.320 0.003 0.000 0.216 69 A C 2.437 180.071 177.584 0.084 0.000 1.176 69 A CA 1.290 53.399 52.037 0.119 0.000 0.628 69 A CB -0.538 18.538 19.000 0.127 0.000 0.816 69 A HN 0.193 nan 8.150 nan 0.000 0.444 70 V N 1.205 121.033 119.914 -0.143 0.000 2.343 70 V HA -0.264 3.857 4.120 0.003 0.000 0.247 70 V C 2.206 178.159 176.094 -0.235 0.000 1.051 70 V CA 2.101 64.154 62.300 -0.411 0.000 1.036 70 V CB -1.076 30.269 31.823 -0.798 0.000 0.654 70 V HN 0.527 nan 8.190 nan 0.000 0.451 71 N N -0.244 118.344 118.700 -0.187 0.000 2.149 71 N HA -0.133 4.609 4.740 0.003 0.000 0.188 71 N C 1.303 176.574 175.510 -0.398 0.000 1.019 71 N CA 1.283 54.170 53.050 -0.272 0.000 0.857 71 N CB -0.329 37.983 38.487 -0.293 0.000 0.997 71 N HN 0.601 nan 8.380 nan 0.000 0.426 72 H N -0.510 118.537 119.070 -0.038 0.000 2.481 72 H HA 0.238 4.796 4.556 0.003 0.000 0.273 72 H C 1.148 176.470 175.328 -0.010 0.000 1.145 72 H CA -0.261 55.774 56.048 -0.022 0.000 0.964 72 H CB 0.112 29.864 29.762 -0.016 0.000 1.722 72 H HN 0.120 nan 8.280 nan 0.000 0.573 73 I N 0.526 121.120 120.570 0.040 0.000 2.800 73 I HA -0.234 3.938 4.170 0.003 0.000 0.266 73 I C 1.198 177.345 176.117 0.050 0.000 1.249 73 I CA 1.182 62.513 61.300 0.051 0.000 1.458 73 I CB 0.236 38.222 38.000 -0.024 0.000 1.093 73 I HN 0.143 nan 8.210 nan 0.000 0.466 74 D N 0.142 120.566 120.400 0.042 0.000 2.333 74 D HA -0.035 4.606 4.640 0.003 0.000 0.208 74 D C 0.214 176.534 176.300 0.034 0.000 0.984 74 D CA 0.825 54.844 54.000 0.032 0.000 0.873 74 D CB 0.119 40.932 40.800 0.022 0.000 0.935 74 D HN 0.285 nan 8.370 nan 0.000 0.521 75 D N -0.071 120.359 120.400 0.050 0.000 2.517 75 D HA 0.167 4.809 4.640 0.003 0.000 0.263 75 D C 1.067 177.382 176.300 0.025 0.000 1.233 75 D CA -0.287 53.730 54.000 0.027 0.000 0.849 75 D CB 0.064 40.874 40.800 0.017 0.000 1.261 75 D HN -0.118 nan 8.370 nan 0.000 0.516 76 I N 0.349 120.930 120.570 0.019 0.000 2.226 76 I HA -0.228 3.943 4.170 0.003 0.000 0.245 76 I C 2.085 178.178 176.117 -0.041 0.000 1.100 76 I CA 0.719 62.021 61.300 0.002 0.000 1.374 76 I CB -0.080 37.908 38.000 -0.019 0.000 1.057 76 I HN 0.209 nan 8.210 nan 0.000 0.413 77 S N 1.180 116.851 115.700 -0.049 0.000 2.359 77 S HA -0.201 4.270 4.470 0.003 0.000 0.222 77 S C 2.267 176.830 174.600 -0.062 0.000 1.038 77 S CA 1.507 59.669 58.200 -0.063 0.000 1.051 77 S CB -1.321 61.846 63.200 -0.055 0.000 0.944 77 S HN 0.613 nan 8.310 nan 0.000 0.433 78 G N 1.441 110.208 108.800 -0.055 0.000 2.547 78 G HA2 -0.195 3.767 3.960 0.003 0.000 0.221 78 G HA3 -0.195 3.767 3.960 0.003 0.000 0.221 78 G C 1.426 176.265 174.900 -0.103 0.000 1.140 78 G CA 1.295 46.353 45.100 -0.069 0.000 0.760 78 G HN 0.677 nan 8.290 nan 0.000 0.583 79 A N -0.676 122.077 122.820 -0.111 0.000 2.095 79 A HA 0.506 4.828 4.320 0.003 0.000 0.212 79 A C 1.867 179.400 177.584 -0.085 0.000 1.162 79 A CA 0.466 52.414 52.037 -0.148 0.000 0.753 79 A CB 0.143 19.049 19.000 -0.158 0.000 0.840 79 A HN 0.332 nan 8.150 nan 0.000 0.468 80 L N 0.052 121.234 121.223 -0.068 0.000 3.122 80 L HA 0.094 4.435 4.340 0.003 0.000 0.274 80 L C 1.975 178.810 176.870 -0.057 0.000 1.222 80 L CA 0.708 55.514 54.840 -0.057 0.000 1.028 80 L CB 0.369 42.383 42.059 -0.074 0.000 1.386 80 L HN 0.461 nan 8.230 nan 0.000 0.578 81 S N 0.455 116.120 115.700 -0.059 0.000 2.423 81 S HA -0.204 4.268 4.470 0.003 0.000 0.231 81 S C 1.890 176.466 174.600 -0.040 0.000 1.014 81 S CA 1.133 59.298 58.200 -0.058 0.000 0.965 81 S CB -0.145 63.021 63.200 -0.057 0.000 0.785 81 S HN 0.613 nan 8.310 nan 0.000 0.495 82 K N 1.358 121.744 120.400 -0.024 0.000 2.209 82 K HA 0.049 4.371 4.320 0.003 0.000 0.204 82 K C 2.011 178.625 176.600 0.024 0.000 1.048 82 K CA 1.305 57.589 56.287 -0.005 0.000 0.940 82 K CB -0.717 31.782 32.500 -0.001 0.000 0.729 82 K HN 0.392 nan 8.250 nan 0.000 0.451 83 L N 1.321 122.573 121.223 0.048 0.000 2.275 83 L HA -0.081 4.261 4.340 0.003 0.000 0.215 83 L C 2.730 179.719 176.870 0.198 0.000 1.119 83 L CA 0.834 55.769 54.840 0.159 0.000 0.790 83 L CB -0.404 41.745 42.059 0.150 0.000 0.919 83 L HN 0.336 nan 8.230 nan 0.000 0.443 84 S N -0.182 115.534 115.700 0.028 0.000 2.355 84 S HA -0.191 4.281 4.470 0.003 0.000 0.222 84 S C 1.644 176.211 174.600 -0.055 0.000 1.031 84 S CA 1.239 59.408 58.200 -0.051 0.000 0.993 84 S CB -0.123 62.996 63.200 -0.134 0.000 0.859 84 S HN 0.378 nan 8.310 nan 0.000 0.453 85 D N 1.079 121.453 120.400 -0.043 0.000 2.154 85 D HA -0.142 4.499 4.640 0.003 0.000 0.190 85 D C 1.903 178.180 176.300 -0.039 0.000 1.003 85 D CA 1.367 55.341 54.000 -0.044 0.000 0.849 85 D CB -0.610 40.173 40.800 -0.028 0.000 0.942 85 D HN 0.357 nan 8.370 nan 0.000 0.446 86 L N 0.317 121.525 121.223 -0.024 0.000 1.976 86 L HA -0.187 4.154 4.340 0.003 0.000 0.209 86 L C 2.173 178.957 176.870 -0.143 0.000 1.071 86 L CA 1.996 56.779 54.840 -0.095 0.000 0.746 86 L CB -0.786 41.195 42.059 -0.130 0.000 0.890 86 L HN 0.099 nan 8.230 nan 0.000 0.432 87 H N -0.934 118.131 119.070 -0.009 0.000 2.357 87 H HA 0.065 4.623 4.556 0.003 0.000 0.301 87 H C 1.962 177.290 175.328 -0.000 0.000 1.082 87 H CA 1.646 57.715 56.048 0.034 0.000 1.342 87 H CB -0.266 29.593 29.762 0.161 0.000 1.389 87 H HN 0.514 nan 8.280 nan 0.000 0.511 88 A N -0.187 122.593 122.820 -0.068 0.000 1.920 88 A HA -0.024 4.297 4.320 0.003 0.000 0.209 88 A C 2.126 179.634 177.584 -0.126 0.000 1.229 88 A CA 0.826 52.622 52.037 -0.402 0.000 0.671 88 A CB -0.166 18.191 19.000 -1.072 0.000 0.886 88 A HN 0.279 nan 8.150 nan 0.000 0.461 89 Q N -0.259 119.481 119.800 -0.100 0.000 2.062 89 Q HA -0.006 4.336 4.340 0.003 0.000 0.196 89 Q C 1.939 177.943 176.000 0.006 0.000 0.967 89 Q CA 1.921 57.710 55.803 -0.024 0.000 0.832 89 Q CB -0.057 28.657 28.738 -0.040 0.000 0.899 89 Q HN 0.494 nan 8.270 nan 0.000 0.442 90 K N -0.644 119.747 120.400 -0.014 0.000 2.020 90 K HA 0.116 4.438 4.320 0.003 0.000 0.206 90 K C 1.801 178.401 176.600 0.000 0.000 1.038 90 K CA 0.947 57.223 56.287 -0.017 0.000 0.947 90 K CB -0.114 32.358 32.500 -0.046 0.000 0.744 90 K HN 0.115 nan 8.250 nan 0.000 0.442 91 L N 0.078 121.297 121.223 -0.007 0.000 2.313 91 L HA 0.073 4.415 4.340 0.003 0.000 0.214 91 L C 0.236 177.199 176.870 0.156 0.000 1.119 91 L CA 0.201 55.061 54.840 0.033 0.000 0.809 91 L CB -0.179 41.851 42.059 -0.047 0.000 0.933 91 L HN 0.202 nan 8.230 nan 0.000 0.449 92 R N -0.140 120.470 120.500 0.183 0.000 3.322 92 R HA -0.146 4.196 4.340 0.003 0.000 0.253 92 R C -0.523 176.004 176.300 0.379 0.000 0.987 92 R CA -0.032 56.252 56.100 0.306 0.000 0.666 92 R CB -1.867 28.564 30.300 0.218 0.000 1.072 92 R HN 0.040 nan 8.270 nan 0.000 0.447 93 V N 1.180 121.289 119.914 0.325 0.000 2.540 93 V HA -0.054 4.068 4.120 0.003 0.000 0.297 93 V C 1.135 177.404 176.094 0.292 0.000 1.024 93 V CA 0.157 62.518 62.300 0.102 0.000 1.105 93 V CB 0.816 32.562 31.823 -0.130 0.000 0.938 93 V HN 0.239 nan 8.190 nan 0.000 0.482 94 D N 7.235 127.760 120.400 0.207 0.000 2.450 94 D HA 0.060 4.702 4.640 0.003 0.000 0.247 94 D C -1.435 174.979 176.300 0.189 0.000 1.162 94 D CA -1.491 52.599 54.000 0.151 0.000 0.879 94 D CB 1.845 42.730 40.800 0.142 0.000 1.163 94 D HN 0.264 nan 8.370 nan 0.000 0.472 95 P HA -0.181 nan 4.420 nan 0.000 0.218 95 P C 1.515 178.968 177.300 0.255 0.000 1.146 95 P CA 0.966 64.266 63.100 0.332 0.000 0.813 95 P CB 0.036 31.812 31.700 0.126 0.000 0.778 96 V N -2.750 117.227 119.914 0.105 0.000 2.594 96 V HA -0.263 3.859 4.120 0.003 0.000 0.253 96 V C 1.634 177.720 176.094 -0.014 0.000 1.069 96 V CA 2.053 64.377 62.300 0.041 0.000 1.082 96 V CB -1.920 29.908 31.823 0.007 0.000 0.680 96 V HN 0.090 nan 8.190 nan 0.000 0.469 97 N N 0.260 118.923 118.700 -0.063 0.000 2.309 97 N HA 0.015 4.757 4.740 0.003 0.000 0.182 97 N C 1.537 176.863 175.510 -0.306 0.000 1.018 97 N CA 1.459 54.372 53.050 -0.229 0.000 0.876 97 N CB -0.351 37.935 38.487 -0.335 0.000 0.972 97 N HN 0.543 nan 8.380 nan 0.000 0.434 98 F N 1.886 121.794 119.950 -0.070 0.000 2.126 98 F HA -0.138 4.390 4.527 0.002 0.000 0.299 98 F C 2.108 177.867 175.800 -0.068 0.000 1.096 98 F CA 1.027 58.983 58.000 -0.073 0.000 1.255 98 F CB -0.277 38.678 39.000 -0.075 0.000 0.997 98 F HN -0.029 nan 8.300 nan 0.000 0.479 99 K N 0.551 121.000 120.400 0.081 0.000 2.103 99 K HA -0.161 4.161 4.320 0.003 0.000 0.207 99 K C 1.978 178.549 176.600 -0.048 0.000 1.048 99 K CA 1.494 57.794 56.287 0.021 0.000 0.930 99 K CB -0.718 31.781 32.500 -0.001 0.000 0.716 99 K HN 0.349 nan 8.250 nan 0.000 0.444 100 L N 0.970 122.086 121.223 -0.177 0.000 2.027 100 L HA -0.140 4.202 4.340 0.003 0.000 0.206 100 L C 2.625 179.457 176.870 -0.063 0.000 1.074 100 L CA 0.905 55.528 54.840 -0.361 0.000 0.745 100 L CB -0.568 41.066 42.059 -0.707 0.000 0.898 100 L HN 0.162 nan 8.230 nan 0.000 0.433 101 L N 0.038 121.232 121.223 -0.048 0.000 2.027 101 L HA -0.062 4.280 4.340 0.003 0.000 0.206 101 L C 2.482 179.411 176.870 0.098 0.000 1.074 101 L CA 1.624 56.476 54.840 0.019 0.000 0.745 101 L CB -0.623 41.413 42.059 -0.039 0.000 0.898 101 L HN 0.194 nan 8.230 nan 0.000 0.433 102 G N -0.795 108.058 108.800 0.088 0.000 2.476 102 G HA2 -0.423 3.539 3.960 0.003 0.000 0.218 102 G HA3 -0.423 3.539 3.960 0.003 0.000 0.218 102 G C 1.408 176.415 174.900 0.179 0.000 1.164 102 G CA 1.021 46.207 45.100 0.143 0.000 0.768 102 G HN 0.485 nan 8.290 nan 0.000 0.560 103 Q N 0.051 119.932 119.800 0.135 0.000 2.077 103 Q HA -0.156 4.186 4.340 0.003 0.000 0.206 103 Q C 2.454 178.537 176.000 0.138 0.000 0.989 103 Q CA 2.270 58.160 55.803 0.144 0.000 0.853 103 Q CB -0.977 27.863 28.738 0.170 0.000 0.907 103 Q HN 0.434 nan 8.270 nan 0.000 0.418 104 C N -0.361 119.036 119.300 0.162 0.000 2.440 104 C HA -0.023 4.439 4.460 0.003 0.000 0.278 104 C C 2.358 177.399 174.990 0.086 0.000 1.295 104 C CA 0.445 59.528 59.018 0.108 0.000 1.738 104 C CB -1.437 26.365 27.740 0.103 0.000 1.987 104 C HN 0.655 nan 8.230 nan 0.000 0.492 105 F N 1.526 121.487 119.950 0.017 0.000 2.102 105 F HA -0.106 4.422 4.527 0.003 0.000 0.298 105 F C 2.142 177.934 175.800 -0.014 0.000 1.105 105 F CA 1.510 59.518 58.000 0.014 0.000 1.239 105 F CB -0.452 38.588 39.000 0.067 0.000 0.991 105 F HN 0.111 nan 8.300 nan 0.000 0.474 106 L N -0.871 120.391 121.223 0.066 0.000 2.012 106 L HA -0.249 4.092 4.340 0.003 0.000 0.210 106 L C 2.392 179.150 176.870 -0.186 0.000 1.073 106 L CA 1.185 55.985 54.840 -0.067 0.000 0.748 106 L CB -0.985 41.066 42.059 -0.013 0.000 0.891 106 L HN 0.004 nan 8.230 nan 0.000 0.431 107 V N -0.534 119.301 119.914 -0.132 0.000 2.255 107 V HA -0.290 3.831 4.120 0.003 0.000 0.247 107 V C 2.464 178.430 176.094 -0.213 0.000 1.051 107 V CA 1.784 63.995 62.300 -0.149 0.000 1.018 107 V CB -0.417 31.350 31.823 -0.093 0.000 0.641 107 V HN 0.205 nan 8.190 nan 0.000 0.445 108 V N -0.321 119.441 119.914 -0.255 0.000 2.380 108 V HA -0.251 3.870 4.120 0.003 0.000 0.251 108 V C 2.378 178.219 176.094 -0.421 0.000 1.063 108 V CA 1.997 64.103 62.300 -0.323 0.000 1.055 108 V CB -0.455 31.127 31.823 -0.403 0.000 0.657 108 V HN 0.421 nan 8.190 nan 0.000 0.455 109 V N 0.047 119.654 119.914 -0.511 0.000 2.307 109 V HA -0.230 3.891 4.120 0.003 0.000 0.245 109 V C 2.692 178.662 176.094 -0.207 0.000 1.045 109 V CA 1.951 64.022 62.300 -0.381 0.000 1.024 109 V CB -1.100 30.495 31.823 -0.379 0.000 0.651 109 V HN 0.565 nan 8.190 nan 0.000 0.449 110 A N -0.048 122.647 122.820 -0.209 0.000 1.908 110 A HA -0.207 4.114 4.320 0.003 0.000 0.218 110 A C 2.187 179.656 177.584 -0.192 0.000 1.181 110 A CA 2.068 54.005 52.037 -0.166 0.000 0.627 110 A CB -0.586 18.313 19.000 -0.169 0.000 0.818 110 A HN 0.514 nan 8.150 nan 0.000 0.445 111 I N -1.325 119.090 120.570 -0.259 0.000 2.179 111 I HA -0.242 3.929 4.170 0.003 0.000 0.242 111 I C 2.376 178.192 176.117 -0.502 0.000 1.088 111 I CA 1.428 62.504 61.300 -0.374 0.000 1.357 111 I CB -0.543 37.184 38.000 -0.455 0.000 1.051 111 I HN 0.451 nan 8.210 nan 0.000 0.409 112 H N -0.826 117.984 119.070 -0.433 0.000 2.497 112 H HA 0.115 4.672 4.556 0.003 0.000 0.282 112 H C 0.410 175.313 175.328 -0.709 0.000 1.003 112 H CA 0.849 56.539 56.048 -0.598 0.000 1.307 112 H CB 0.424 29.690 29.762 -0.826 0.000 1.437 112 H HN 0.388 nan 8.280 nan 0.000 0.544 113 H N 0.071 119.102 119.070 -0.064 0.000 2.716 113 H HA 0.141 4.698 4.556 0.002 0.000 0.230 113 H C -1.773 173.516 175.328 -0.065 0.000 1.401 113 H CA -1.514 54.505 56.048 -0.048 0.000 1.168 113 H CB 1.046 30.784 29.762 -0.041 0.000 1.935 113 H HN 0.286 nan 8.280 nan 0.000 0.538 114 P HA -0.160 nan 4.420 nan 0.000 0.218 114 P C 1.703 179.003 177.300 -0.001 0.000 1.148 114 P CA 1.313 64.393 63.100 -0.034 0.000 0.822 114 P CB 0.326 31.988 31.700 -0.064 0.000 0.784 115 S N -0.600 115.110 115.700 0.017 0.000 2.470 115 S HA 0.138 4.610 4.470 0.003 0.000 0.225 115 S C 2.064 176.684 174.600 0.033 0.000 1.006 115 S CA 0.639 58.852 58.200 0.022 0.000 0.934 115 S CB -0.955 62.258 63.200 0.021 0.000 0.778 115 S HN 0.115 nan 8.310 nan 0.000 0.517 116 A N 0.590 123.438 122.820 0.048 0.000 2.132 116 A HA 0.452 4.774 4.320 0.003 0.000 0.213 116 A C 1.250 178.857 177.584 0.038 0.000 1.154 116 A CA 0.090 52.150 52.037 0.038 0.000 0.753 116 A CB -0.367 18.649 19.000 0.026 0.000 0.826 116 A HN 0.512 nan 8.150 nan 0.000 0.469 117 L N 2.607 123.852 121.223 0.038 0.000 2.648 117 L HA 0.206 4.547 4.340 0.003 0.000 0.238 117 L C 0.789 177.700 176.870 0.068 0.000 1.316 117 L CA 0.056 54.921 54.840 0.041 0.000 1.241 117 L CB -0.559 41.494 42.059 -0.011 0.000 1.499 117 L HN 0.345 nan 8.230 nan 0.000 0.411 118 T N -0.810 113.787 114.554 0.073 0.000 2.860 118 T HA 0.232 4.584 4.350 0.003 0.000 0.299 118 T C -1.550 173.215 174.700 0.107 0.000 1.045 118 T CA -1.360 60.783 62.100 0.072 0.000 1.071 118 T CB 0.663 69.561 68.868 0.050 0.000 0.985 118 T HN 0.175 nan 8.240 nan 0.000 0.537 119 P HA -0.102 nan 4.420 nan 0.000 0.216 119 P C 1.208 178.530 177.300 0.036 0.000 1.150 119 P CA 1.153 64.289 63.100 0.061 0.000 0.843 119 P CB 0.055 31.767 31.700 0.021 0.000 0.787 120 E N -1.047 119.178 120.200 0.041 0.000 2.107 120 E HA -0.086 4.266 4.350 0.003 0.000 0.191 120 E C 1.982 178.620 176.600 0.063 0.000 0.982 120 E CA 0.795 57.216 56.400 0.035 0.000 0.809 120 E CB -0.882 28.835 29.700 0.028 0.000 0.756 120 E HN 0.021 nan 8.360 nan 0.000 0.459 121 V N 0.694 120.659 119.914 0.085 0.000 2.379 121 V HA -0.259 3.862 4.120 0.003 0.000 0.245 121 V C 2.269 178.466 176.094 0.172 0.000 1.044 121 V CA 2.041 64.404 62.300 0.105 0.000 1.036 121 V CB -0.596 31.277 31.823 0.084 0.000 0.664 121 V HN 0.445 nan 8.190 nan 0.000 0.453 122 H N 0.481 119.588 119.070 0.062 0.000 2.319 122 H HA -0.212 4.344 4.556 0.001 0.000 0.299 122 H C 2.251 177.630 175.328 0.084 0.000 1.092 122 H CA 1.539 57.631 56.048 0.074 0.000 1.302 122 H CB 0.120 29.913 29.762 0.052 0.000 1.373 122 H HN 0.414 nan 8.280 nan 0.000 0.497 123 A N 0.285 123.134 122.820 0.049 0.000 1.902 123 A HA -0.170 4.152 4.320 0.003 0.000 0.217 123 A C 2.619 180.256 177.584 0.089 0.000 1.181 123 A CA 1.829 53.868 52.037 0.004 0.000 0.623 123 A CB -0.748 18.233 19.000 -0.032 0.000 0.818 123 A HN 0.519 nan 8.150 nan 0.000 0.443 124 S N -0.548 115.216 115.700 0.107 0.000 2.383 124 S HA -0.097 4.375 4.470 0.003 0.000 0.227 124 S C 1.809 176.524 174.600 0.192 0.000 1.026 124 S CA 1.284 59.557 58.200 0.121 0.000 0.981 124 S CB -0.362 62.894 63.200 0.092 0.000 0.818 124 S HN 0.385 nan 8.310 nan 0.000 0.472 125 L N 2.364 123.729 121.223 0.235 0.000 2.056 125 L HA -0.082 4.260 4.340 0.003 0.000 0.207 125 L C 2.002 179.082 176.870 0.350 0.000 1.078 125 L CA 1.813 56.855 54.840 0.337 0.000 0.749 125 L CB -1.026 41.231 42.059 0.330 0.000 0.901 125 L HN 0.211 nan 8.230 nan 0.000 0.433 126 D N -0.626 119.948 120.400 0.289 0.000 2.106 126 D HA -0.248 4.394 4.640 0.003 0.000 0.191 126 D C 2.117 178.516 176.300 0.164 0.000 0.997 126 D CA 1.717 55.851 54.000 0.223 0.000 0.834 126 D CB 0.051 40.961 40.800 0.184 0.000 0.956 126 D HN 0.267 nan 8.370 nan 0.000 0.448 127 K N -0.893 119.598 120.400 0.153 0.000 2.032 127 K HA -0.171 4.151 4.320 0.003 0.000 0.209 127 K C 2.209 178.890 176.600 0.135 0.000 1.048 127 K CA 1.250 57.607 56.287 0.117 0.000 0.927 127 K CB -0.525 32.040 32.500 0.108 0.000 0.712 127 K HN 0.224 nan 8.250 nan 0.000 0.441 128 F N 2.000 121.979 119.950 0.048 0.000 2.126 128 F HA -0.201 4.327 4.527 0.002 0.000 0.299 128 F C 1.821 177.630 175.800 0.015 0.000 1.096 128 F CA 1.384 59.399 58.000 0.025 0.000 1.255 128 F CB -0.267 38.760 39.000 0.045 0.000 0.997 128 F HN -0.089 nan 8.300 nan 0.000 0.479 129 L N -0.968 120.216 121.223 -0.066 0.000 2.056 129 L HA -0.253 4.089 4.340 0.003 0.000 0.207 129 L C 2.653 179.421 176.870 -0.170 0.000 1.078 129 L CA 1.253 55.981 54.840 -0.186 0.000 0.749 129 L CB -0.970 41.116 42.059 0.045 0.000 0.901 129 L HN 0.236 nan 8.230 nan 0.000 0.433 130 C N -0.190 119.068 119.300 -0.068 0.000 2.403 130 C HA -0.206 4.256 4.460 0.003 0.000 0.277 130 C C 3.108 178.023 174.990 -0.125 0.000 1.248 130 C CA 0.811 59.789 59.018 -0.067 0.000 1.762 130 C CB -1.214 26.517 27.740 -0.015 0.000 2.014 130 C HN 0.623 nan 8.230 nan 0.000 0.486 131 A N -0.002 122.729 122.820 -0.149 0.000 1.969 131 A HA -0.033 4.288 4.320 0.003 0.000 0.218 131 A C 2.281 179.720 177.584 -0.243 0.000 1.169 131 A CA 1.746 53.687 52.037 -0.160 0.000 0.635 131 A CB -0.597 18.340 19.000 -0.105 0.000 0.810 131 A HN 0.369 nan 8.150 nan 0.000 0.445 132 V N -0.029 119.662 119.914 -0.373 0.000 2.295 132 V HA -0.195 3.927 4.120 0.003 0.000 0.246 132 V C 2.821 178.725 176.094 -0.316 0.000 1.049 132 V CA 2.022 64.091 62.300 -0.384 0.000 1.024 132 V CB -1.370 30.137 31.823 -0.526 0.000 0.648 132 V HN 0.599 nan 8.190 nan 0.000 0.447 133 G N -0.539 108.089 108.800 -0.287 0.000 2.422 133 G HA2 -0.211 3.751 3.960 0.003 0.000 0.218 133 G HA3 -0.211 3.751 3.960 0.003 0.000 0.218 133 G C 1.760 176.394 174.900 -0.444 0.000 1.146 133 G CA 1.039 45.914 45.100 -0.375 0.000 0.769 133 G HN 0.612 nan 8.290 nan 0.000 0.547 134 A N 0.133 122.787 122.820 -0.277 0.000 1.902 134 A HA 0.076 4.397 4.320 0.003 0.000 0.217 134 A C 2.589 180.034 177.584 -0.231 0.000 1.181 134 A CA 1.819 53.724 52.037 -0.219 0.000 0.623 134 A CB -0.557 18.359 19.000 -0.140 0.000 0.818 134 A HN 0.263 nan 8.150 nan 0.000 0.443 135 V N -0.581 119.193 119.914 -0.233 0.000 2.427 135 V HA -0.195 3.927 4.120 0.003 0.000 0.248 135 V C 2.431 178.375 176.094 -0.250 0.000 1.051 135 V CA 1.744 63.922 62.300 -0.203 0.000 1.048 135 V CB -0.670 31.049 31.823 -0.172 0.000 0.666 135 V HN 0.470 nan 8.190 nan 0.000 0.456 136 L N 0.680 121.688 121.223 -0.359 0.000 2.217 136 L HA -0.072 4.270 4.340 0.003 0.000 0.211 136 L C 2.411 179.004 176.870 -0.461 0.000 1.107 136 L CA 2.229 56.827 54.840 -0.405 0.000 0.783 136 L CB -0.799 40.939 42.059 -0.536 0.000 0.919 136 L HN 0.595 nan 8.230 nan 0.000 0.442 137 T N -4.788 109.442 114.554 -0.539 0.000 3.122 137 T HA 0.251 4.602 4.350 0.003 0.000 0.250 137 T C 1.754 176.282 174.700 -0.287 0.000 1.067 137 T CA 0.367 62.208 62.100 -0.432 0.000 0.966 137 T CB 0.026 68.771 68.868 -0.204 0.000 1.002 137 T HN 0.137 nan 8.240 nan 0.000 0.542 138 A N 2.580 125.253 122.820 -0.245 0.000 1.978 138 A HA -0.065 4.257 4.320 0.003 0.000 0.220 138 A C 2.161 179.669 177.584 -0.128 0.000 1.170 138 A CA 0.973 52.921 52.037 -0.148 0.000 0.636 138 A CB -0.394 18.528 19.000 -0.131 0.000 0.810 138 A HN 0.334 nan 8.150 nan 0.000 0.448 139 K N -0.714 119.558 120.400 -0.213 0.000 2.589 139 K HA -0.009 4.312 4.320 0.003 0.000 0.192 139 K C 0.384 176.921 176.600 -0.106 0.000 1.029 139 K CA 0.452 56.638 56.287 -0.168 0.000 1.031 139 K CB -0.354 32.028 32.500 -0.197 0.000 0.821 139 K HN 0.685 nan 8.250 nan 0.000 0.502 140 Y N 0.124 120.406 120.300 -0.030 0.000 2.478 140 Y HA 0.165 4.717 4.550 0.002 0.000 0.261 140 Y C 0.902 176.789 175.900 -0.022 0.000 1.127 140 Y CA -0.192 57.896 58.100 -0.020 0.000 1.288 140 Y CB 0.407 38.853 38.460 -0.023 0.000 1.084 140 Y HN -0.060 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.564 120.500 0.106 0.000 2.786 141 R HA 0.000 4.342 4.340 0.003 0.000 0.208 141 R CA 0.000 56.131 56.100 0.052 0.000 0.921 141 R CB 0.000 30.317 30.300 0.028 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535