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 1faw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KGVFSKIGGH AEEYGAETLE RMFTAYPQTK TYFPHFDLQH DATA SEQUENCE GSAQIKAHGK KVAAALVEAV NHIDDIAGAL SKLSDLHAQK LRVDPVNFKF DATA SEQUENCE LGHCFLVVVA IHHPSALTPE 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 0.000 176.117 176.094 0.039 0.000 1.182 1 V CA 0.000 62.316 62.300 0.026 0.000 1.235 1 V CB 0.000 31.836 31.823 0.022 0.000 1.184 2 L N 3.709 124.961 121.223 0.048 0.000 2.454 2 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 2 L C 0.895 177.791 176.870 0.042 0.000 1.139 2 L CA 1.003 55.880 54.840 0.062 0.000 0.911 2 L CB 0.395 42.504 42.059 0.083 0.000 1.262 2 L HN 0.991 nan 8.230 nan 0.000 0.453 3 S N 2.172 117.895 115.700 0.038 0.000 2.579 3 S HA 0.225 4.695 4.470 -0.000 0.000 0.275 3 S C 1.448 176.061 174.600 0.022 0.000 1.345 3 S CA -0.081 58.135 58.200 0.027 0.000 1.031 3 S CB 1.559 64.774 63.200 0.025 0.000 0.892 3 S HN 0.628 nan 8.310 nan 0.000 0.529 4 A N 2.386 125.215 122.820 0.015 0.000 1.986 4 A HA 0.008 4.327 4.320 -0.000 0.000 0.220 4 A C 2.353 179.943 177.584 0.009 0.000 1.171 4 A CA 2.063 54.105 52.037 0.009 0.000 0.640 4 A CB -1.618 17.385 19.000 0.006 0.000 0.811 4 A HN 1.357 nan 8.150 nan 0.000 0.451 5 A N -0.216 122.613 122.820 0.014 0.000 1.872 5 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 5 A C 1.824 179.422 177.584 0.022 0.000 1.187 5 A CA 1.618 53.664 52.037 0.017 0.000 0.614 5 A CB -0.517 18.494 19.000 0.019 0.000 0.826 5 A HN 0.464 nan 8.150 nan 0.000 0.442 6 D N 0.130 120.549 120.400 0.031 0.000 2.104 6 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 6 D C 1.859 178.176 176.300 0.029 0.000 0.994 6 D CA 1.512 55.539 54.000 0.045 0.000 0.830 6 D CB -0.308 40.530 40.800 0.063 0.000 0.959 6 D HN 0.493 nan 8.370 nan 0.000 0.452 7 K N 0.086 120.494 120.400 0.013 0.000 2.152 7 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 7 K C 2.171 178.754 176.600 -0.028 0.000 1.048 7 K CA 1.124 57.399 56.287 -0.019 0.000 0.933 7 K CB -0.143 32.347 32.500 -0.017 0.000 0.721 7 K HN 0.068 nan 8.250 nan 0.000 0.447 8 T N 1.322 115.871 114.554 -0.008 0.000 2.737 8 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 8 T C 1.589 176.290 174.700 0.002 0.000 1.038 8 T CA 1.071 63.167 62.100 -0.006 0.000 1.144 8 T CB -0.196 68.672 68.868 0.001 0.000 0.866 8 T HN 0.226 nan 8.240 nan 0.000 0.434 9 N N 1.072 119.781 118.700 0.015 0.000 2.069 9 N HA -0.088 4.652 4.740 -0.000 0.000 0.191 9 N C 2.046 177.578 175.510 0.036 0.000 1.031 9 N CA 0.991 54.058 53.050 0.029 0.000 0.852 9 N CB -0.654 37.862 38.487 0.047 0.000 1.018 9 N HN 0.203 nan 8.380 nan 0.000 0.423 10 V N 2.212 122.139 119.914 0.021 0.000 2.255 10 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 10 V C 2.325 178.468 176.094 0.081 0.000 1.051 10 V CA 1.593 63.904 62.300 0.019 0.000 1.018 10 V CB -0.452 31.240 31.823 -0.217 0.000 0.641 10 V HN 0.307 nan 8.190 nan 0.000 0.445 11 K N 0.211 120.608 120.400 -0.004 0.000 2.103 11 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 11 K C 2.259 178.897 176.600 0.064 0.000 1.048 11 K CA 1.539 57.839 56.287 0.021 0.000 0.930 11 K CB -0.734 31.748 32.500 -0.029 0.000 0.716 11 K HN 0.584 nan 8.250 nan 0.000 0.444 12 G N 1.154 109.974 108.800 0.034 0.000 2.459 12 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 12 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 12 G C 1.487 176.388 174.900 0.001 0.000 1.183 12 G CA 0.839 45.948 45.100 0.016 0.000 0.776 12 G HN 0.248 nan 8.290 nan 0.000 0.552 13 V N -0.443 119.468 119.914 -0.004 0.000 2.759 13 V HA 0.046 4.166 4.120 -0.000 0.000 0.256 13 V C 2.269 178.263 176.094 -0.166 0.000 1.080 13 V CA 1.364 63.609 62.300 -0.092 0.000 1.101 13 V CB -0.442 31.328 31.823 -0.088 0.000 0.698 13 V HN 0.288 nan 8.190 nan 0.000 0.477 14 F N 0.101 120.044 119.950 -0.011 0.000 2.615 14 F HA 0.075 4.602 4.527 -0.000 0.000 0.297 14 F C 2.460 178.257 175.800 -0.005 0.000 1.124 14 F CA 1.348 59.359 58.000 0.018 0.000 1.451 14 F CB 0.013 39.006 39.000 -0.010 0.000 1.103 14 F HN 0.147 nan 8.300 nan 0.000 0.569 15 S N -0.895 114.859 115.700 0.089 0.000 2.478 15 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 15 S C 1.890 176.480 174.600 -0.017 0.000 1.008 15 S CA 0.337 58.561 58.200 0.040 0.000 0.928 15 S CB 0.016 63.230 63.200 0.022 0.000 0.781 15 S HN 0.254 nan 8.310 nan 0.000 0.518 16 K N 0.815 121.163 120.400 -0.086 0.000 2.418 16 K HA 0.250 4.570 4.320 -0.000 0.000 0.195 16 K C 1.562 178.041 176.600 -0.203 0.000 1.035 16 K CA 0.411 56.595 56.287 -0.171 0.000 1.003 16 K CB 0.063 32.390 32.500 -0.289 0.000 0.793 16 K HN 0.286 nan 8.250 nan 0.000 0.494 17 I N -0.273 120.224 120.570 -0.122 0.000 2.385 17 I HA -0.025 4.145 4.170 -0.000 0.000 0.244 17 I C 1.778 177.912 176.117 0.029 0.000 1.089 17 I CA 0.788 62.095 61.300 0.012 0.000 1.410 17 I CB -0.481 37.523 38.000 0.007 0.000 1.117 17 I HN 0.412 nan 8.210 nan 0.000 0.429 18 G N 1.235 110.058 108.800 0.038 0.000 2.684 18 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.358 18 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.358 18 G C 1.290 176.156 174.900 -0.057 0.000 1.164 18 G CA 0.860 45.970 45.100 0.017 0.000 0.935 18 G HN 0.479 nan 8.290 nan 0.000 0.574 19 G N -1.206 107.499 108.800 -0.158 0.000 2.469 19 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.220 19 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.220 19 G C 1.426 176.093 174.900 -0.388 0.000 1.136 19 G CA 1.650 46.580 45.100 -0.283 0.000 0.759 19 G HN 0.827 nan 8.290 nan 0.000 0.562 20 H N 0.685 119.579 119.070 -0.292 0.000 2.546 20 H HA 0.169 4.725 4.556 -0.000 0.000 0.277 20 H C 2.774 177.731 175.328 -0.618 0.000 1.004 20 H CA 0.610 56.301 56.048 -0.595 0.000 1.231 20 H CB -0.310 28.811 29.762 -1.069 0.000 1.382 20 H HN 0.397 nan 8.280 nan 0.000 0.580 21 A N 1.784 124.486 122.820 -0.197 0.000 1.909 21 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 21 A C 2.305 179.932 177.584 0.070 0.000 1.223 21 A CA 2.290 54.351 52.037 0.040 0.000 0.658 21 A CB -0.553 18.532 19.000 0.143 0.000 0.831 21 A HN 0.521 nan 8.150 nan 0.000 0.462 22 E N -0.728 119.477 120.200 0.008 0.000 2.038 22 E HA -0.236 4.113 4.350 -0.000 0.000 0.195 22 E C 2.067 178.702 176.600 0.058 0.000 1.000 22 E CA 1.454 57.877 56.400 0.037 0.000 0.803 22 E CB -0.308 29.394 29.700 0.005 0.000 0.750 22 E HN 0.795 nan 8.360 nan 0.000 0.448 23 E N 0.253 120.453 120.200 -0.000 0.000 2.085 23 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 23 E C 1.978 178.713 176.600 0.224 0.000 0.994 23 E CA 1.168 57.607 56.400 0.066 0.000 0.801 23 E CB -0.209 29.497 29.700 0.010 0.000 0.743 23 E HN 0.461 nan 8.360 nan 0.000 0.453 24 Y N -0.090 120.240 120.300 0.050 0.000 2.293 24 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 24 Y C 2.645 178.633 175.900 0.147 0.000 1.137 24 Y CA 0.106 58.235 58.100 0.049 0.000 1.202 24 Y CB -0.164 38.304 38.460 0.015 0.000 0.990 24 Y HN 0.167 nan 8.280 nan 0.000 0.537 25 G N -0.176 108.826 108.800 0.336 0.000 2.443 25 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 25 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 25 G C 1.738 176.738 174.900 0.167 0.000 1.131 25 G CA 0.828 46.081 45.100 0.255 0.000 0.775 25 G HN 0.431 nan 8.290 nan 0.000 0.547 26 A N 0.252 123.167 122.820 0.158 0.000 1.975 26 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 26 A C 2.057 179.723 177.584 0.136 0.000 1.170 26 A CA 1.568 53.685 52.037 0.133 0.000 0.656 26 A CB -0.213 18.860 19.000 0.122 0.000 0.821 26 A HN 0.397 nan 8.150 nan 0.000 0.449 27 E N -0.020 120.273 120.200 0.155 0.000 2.107 27 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 27 E C 2.122 178.770 176.600 0.080 0.000 0.982 27 E CA 1.653 58.130 56.400 0.129 0.000 0.809 27 E CB -0.078 29.708 29.700 0.144 0.000 0.756 27 E HN 0.755 nan 8.360 nan 0.000 0.459 28 T N -0.295 114.318 114.554 0.097 0.000 2.746 28 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 28 T C 2.019 176.711 174.700 -0.013 0.000 1.039 28 T CA 0.812 62.958 62.100 0.077 0.000 1.142 28 T CB -0.387 68.610 68.868 0.214 0.000 0.866 28 T HN 0.114 nan 8.240 nan 0.000 0.444 29 L N 0.559 121.754 121.223 -0.047 0.000 2.141 29 L HA 0.003 4.342 4.340 -0.000 0.000 0.209 29 L C 3.049 179.722 176.870 -0.330 0.000 1.094 29 L CA 1.353 56.027 54.840 -0.277 0.000 0.763 29 L CB -0.486 41.479 42.059 -0.157 0.000 0.908 29 L HN 0.360 nan 8.230 nan 0.000 0.437 30 E N -0.058 120.137 120.200 -0.009 0.000 2.107 30 E HA -0.169 4.180 4.350 -0.000 0.000 0.191 30 E C 2.285 178.937 176.600 0.086 0.000 0.982 30 E CA 0.757 57.238 56.400 0.134 0.000 0.809 30 E CB 0.082 29.892 29.700 0.183 0.000 0.756 30 E HN 0.462 nan 8.360 nan 0.000 0.459 31 R N 0.306 120.821 120.500 0.026 0.000 2.090 31 R HA -0.007 4.333 4.340 -0.000 0.000 0.228 31 R C 2.395 178.732 176.300 0.062 0.000 1.110 31 R CA 0.916 57.035 56.100 0.033 0.000 0.973 31 R CB -0.206 30.101 30.300 0.011 0.000 0.869 31 R HN 0.175 nan 8.270 nan 0.000 0.440 32 M N 0.170 119.764 119.600 -0.009 0.000 2.086 32 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 32 M C 1.166 177.535 176.300 0.113 0.000 1.067 32 M CA 1.804 57.127 55.300 0.038 0.000 1.116 32 M CB 0.010 32.494 32.600 -0.194 0.000 1.348 32 M HN 0.018 nan 8.290 nan 0.000 0.407 33 F N 0.140 120.173 119.950 0.139 0.000 2.365 33 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 33 F C 2.395 178.245 175.800 0.084 0.000 1.090 33 F CA 1.392 59.464 58.000 0.119 0.000 1.408 33 F CB -1.397 37.656 39.000 0.088 0.000 1.060 33 F HN 0.216 nan 8.300 nan 0.000 0.534 34 T N -0.937 113.749 114.554 0.220 0.000 2.939 34 T HA 0.125 4.474 4.350 -0.000 0.000 0.254 34 T C 2.258 176.963 174.700 0.010 0.000 1.041 34 T CA 0.978 63.141 62.100 0.105 0.000 1.142 34 T CB -0.376 68.531 68.868 0.066 0.000 0.874 34 T HN 0.207 nan 8.240 nan 0.000 0.452 35 A N 0.356 123.153 122.820 -0.039 0.000 2.021 35 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 35 A C 0.339 177.599 177.584 -0.541 0.000 1.163 35 A CA 0.516 52.381 52.037 -0.287 0.000 0.676 35 A CB -0.268 18.530 19.000 -0.337 0.000 0.818 35 A HN 0.571 nan 8.150 nan 0.000 0.453 36 Y N -1.067 119.185 120.300 -0.080 0.000 2.658 36 Y HA 0.327 4.877 4.550 -0.000 0.000 0.362 36 Y C -2.060 173.864 175.900 0.041 0.000 1.017 36 Y CA -2.323 55.690 58.100 -0.145 0.000 1.134 36 Y CB 0.654 38.887 38.460 -0.379 0.000 1.144 36 Y HN 0.173 nan 8.280 nan 0.000 0.655 37 P HA -0.309 nan 4.420 nan 0.000 0.218 37 P C 1.647 179.079 177.300 0.219 0.000 1.152 37 P CA 1.803 65.007 63.100 0.173 0.000 0.857 37 P CB 0.280 32.034 31.700 0.090 0.000 0.787 38 Q N -0.237 119.691 119.800 0.213 0.000 2.443 38 Q HA -0.146 4.194 4.340 -0.000 0.000 0.213 38 Q C 1.232 177.437 176.000 0.342 0.000 0.982 38 Q CA 2.224 58.169 55.803 0.236 0.000 0.894 38 Q CB -1.777 27.103 28.738 0.237 0.000 0.947 38 Q HN 0.336 nan 8.270 nan 0.000 0.480 39 T N -1.635 113.175 114.554 0.427 0.000 3.067 39 T HA 0.088 4.438 4.350 -0.000 0.000 0.261 39 T C 1.521 176.619 174.700 0.664 0.000 1.110 39 T CA 0.351 62.790 62.100 0.565 0.000 1.113 39 T CB 0.060 69.226 68.868 0.497 0.000 0.917 39 T HN 0.292 nan 8.240 nan 0.000 0.499 40 K N 1.152 121.832 120.400 0.467 0.000 2.280 40 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 40 K C 2.175 178.889 176.600 0.191 0.000 1.047 40 K CA 1.223 57.655 56.287 0.242 0.000 0.942 40 K CB -0.535 32.004 32.500 0.065 0.000 0.739 40 K HN 0.360 nan 8.250 nan 0.000 0.457 41 T N 0.785 115.440 114.554 0.168 0.000 2.803 41 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 41 T C 1.336 175.933 174.700 -0.171 0.000 1.052 41 T CA 1.334 63.413 62.100 -0.034 0.000 1.136 41 T CB -0.256 68.529 68.868 -0.137 0.000 0.864 41 T HN 0.303 nan 8.240 nan 0.000 0.467 42 Y N -0.727 119.535 120.300 -0.064 0.000 2.544 42 Y HA 0.258 4.808 4.550 0.000 0.000 0.286 42 Y C 0.538 176.044 175.900 -0.656 0.000 1.141 42 Y CA -0.054 57.838 58.100 -0.347 0.000 1.299 42 Y CB -0.016 38.169 38.460 -0.458 0.000 1.030 42 Y HN 0.168 nan 8.280 nan 0.000 0.543 43 F N 0.772 120.728 119.950 0.010 0.000 2.627 43 F HA 0.320 4.847 4.527 -0.000 0.000 0.329 43 F C -1.721 174.032 175.800 -0.079 0.000 1.378 43 F CA -2.295 55.573 58.000 -0.220 0.000 1.134 43 F CB 0.558 39.211 39.000 -0.580 0.000 1.229 43 F HN -0.103 nan 8.300 nan 0.000 0.537 44 P HA -0.198 nan 4.420 nan 0.000 0.221 44 P C 1.130 178.564 177.300 0.224 0.000 1.150 44 P CA 1.596 64.778 63.100 0.137 0.000 0.800 44 P CB -0.079 31.661 31.700 0.066 0.000 0.787 45 H N -2.433 116.703 119.070 0.111 0.000 2.539 45 H HA 0.244 4.800 4.556 -0.000 0.000 0.267 45 H C 0.450 176.003 175.328 0.375 0.000 0.982 45 H CA -0.677 55.487 56.048 0.194 0.000 1.146 45 H CB -1.229 28.639 29.762 0.176 0.000 1.382 45 H HN 0.132 nan 8.280 nan 0.000 0.577 46 F N 1.179 121.004 119.950 -0.209 0.000 2.408 46 F HA 0.192 4.719 4.527 -0.000 0.000 0.325 46 F C 0.490 176.216 175.800 -0.123 0.000 1.082 46 F CA -1.301 56.572 58.000 -0.212 0.000 1.032 46 F CB 1.344 40.197 39.000 -0.245 0.000 1.259 46 F HN -0.007 nan 8.300 nan 0.000 0.503 47 D N 2.566 122.966 120.400 0.001 0.000 2.456 47 D HA 0.188 4.828 4.640 -0.000 0.000 0.219 47 D C 0.320 176.605 176.300 -0.025 0.000 1.126 47 D CA 0.035 54.019 54.000 -0.026 0.000 0.890 47 D CB 0.456 41.216 40.800 -0.067 0.000 1.025 47 D HN 0.407 nan 8.370 nan 0.000 0.511 48 L N 2.853 124.052 121.223 -0.040 0.000 2.627 48 L HA 0.040 4.380 4.340 -0.000 0.000 0.233 48 L C 1.158 178.017 176.870 -0.019 0.000 1.144 48 L CA 0.003 54.778 54.840 -0.108 0.000 0.892 48 L CB -0.498 41.391 42.059 -0.283 0.000 1.039 48 L HN 0.435 nan 8.230 nan 0.000 0.442 49 Q N -0.500 119.306 119.800 0.009 0.000 2.293 49 Q HA 0.095 4.435 4.340 -0.000 0.000 0.251 49 Q C -0.039 176.012 176.000 0.085 0.000 0.930 49 Q CA -0.813 55.023 55.803 0.054 0.000 0.893 49 Q CB 0.668 29.427 28.738 0.037 0.000 1.215 49 Q HN 0.156 nan 8.270 nan 0.000 0.425 50 H N 1.096 120.194 119.070 0.047 0.000 3.173 50 H HA 0.068 4.624 4.556 -0.000 0.000 0.311 50 H C 1.190 176.541 175.328 0.038 0.000 0.972 50 H CA 2.312 58.394 56.048 0.055 0.000 1.384 50 H CB 0.064 29.855 29.762 0.048 0.000 1.349 50 H HN 0.946 nan 8.280 nan 0.000 0.582 51 G N 2.807 111.317 108.800 -0.484 0.000 2.308 51 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.221 51 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.221 51 G C 0.447 175.240 174.900 -0.178 0.000 1.032 51 G CA 0.378 45.217 45.100 -0.436 0.000 0.623 51 G HN 1.428 nan 8.290 nan 0.000 0.506 52 S N 0.996 116.628 115.700 -0.114 0.000 2.952 52 S HA 0.277 4.747 4.470 -0.000 0.000 0.351 52 S C 1.660 176.200 174.600 -0.101 0.000 1.211 52 S CA 0.902 59.044 58.200 -0.095 0.000 1.002 52 S CB 1.150 64.298 63.200 -0.087 0.000 0.702 52 S HN 1.994 nan 8.310 nan 0.000 0.495 53 A N 2.811 125.567 122.820 -0.107 0.000 2.125 53 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 53 A C 2.297 179.801 177.584 -0.132 0.000 1.156 53 A CA 1.512 53.492 52.037 -0.096 0.000 0.671 53 A CB -0.537 18.413 19.000 -0.083 0.000 0.794 53 A HN 0.925 nan 8.150 nan 0.000 0.459 54 Q N -0.760 118.900 119.800 -0.233 0.000 2.061 54 Q HA 0.078 4.418 4.340 -0.000 0.000 0.195 54 Q C 1.950 177.787 176.000 -0.272 0.000 0.967 54 Q CA 1.032 56.574 55.803 -0.435 0.000 0.829 54 Q CB -0.179 27.999 28.738 -0.934 0.000 0.900 54 Q HN 0.687 nan 8.270 nan 0.000 0.450 55 I N 1.128 121.624 120.570 -0.124 0.000 2.264 55 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 55 I C 1.990 178.183 176.117 0.125 0.000 1.111 55 I CA 1.351 62.728 61.300 0.128 0.000 1.382 55 I CB -0.115 37.988 38.000 0.171 0.000 1.060 55 I HN 0.188 nan 8.210 nan 0.000 0.418 56 K N 0.629 121.056 120.400 0.045 0.000 2.062 56 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 56 K C 2.272 178.908 176.600 0.059 0.000 1.051 56 K CA 1.304 57.620 56.287 0.049 0.000 0.941 56 K CB -0.231 32.276 32.500 0.011 0.000 0.719 56 K HN 0.258 nan 8.250 nan 0.000 0.440 57 A N 1.227 124.070 122.820 0.039 0.000 1.902 57 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 57 A C 1.990 179.659 177.584 0.141 0.000 1.181 57 A CA 1.800 53.871 52.037 0.058 0.000 0.623 57 A CB -0.674 18.334 19.000 0.013 0.000 0.818 57 A HN 0.331 nan 8.150 nan 0.000 0.443 58 H N -0.542 118.584 119.070 0.093 0.000 2.363 58 H HA 0.068 4.624 4.556 0.000 0.000 0.301 58 H C 2.210 177.629 175.328 0.151 0.000 1.074 58 H CA 1.518 57.680 56.048 0.190 0.000 1.354 58 H CB -0.646 29.332 29.762 0.361 0.000 1.397 58 H HN 0.327 nan 8.280 nan 0.000 0.516 59 G N 0.698 109.559 108.800 0.100 0.000 2.475 59 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 59 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 59 G C 1.720 176.636 174.900 0.026 0.000 1.125 59 G CA 1.013 46.138 45.100 0.042 0.000 0.755 59 G HN 0.469 nan 8.290 nan 0.000 0.565 60 K N 0.425 120.847 120.400 0.038 0.000 2.002 60 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 60 K C 2.521 179.132 176.600 0.017 0.000 1.048 60 K CA 1.201 57.511 56.287 0.038 0.000 0.930 60 K CB -0.133 32.391 32.500 0.040 0.000 0.714 60 K HN 0.050 nan 8.250 nan 0.000 0.438 61 K N 0.658 121.054 120.400 -0.006 0.000 2.020 61 K HA -0.150 4.170 4.320 -0.000 0.000 0.212 61 K C 2.230 178.798 176.600 -0.052 0.000 1.050 61 K CA 1.503 57.780 56.287 -0.016 0.000 0.929 61 K CB -0.732 31.770 32.500 0.003 0.000 0.714 61 K HN 0.091 nan 8.250 nan 0.000 0.443 62 V N 1.715 121.540 119.914 -0.148 0.000 2.287 62 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 62 V C 2.585 178.668 176.094 -0.018 0.000 1.053 62 V CA 2.084 64.323 62.300 -0.102 0.000 1.027 62 V CB -0.911 30.830 31.823 -0.137 0.000 0.646 62 V HN 0.354 nan 8.190 nan 0.000 0.447 63 A N -0.056 122.787 122.820 0.039 0.000 1.902 63 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 63 A C 2.441 180.085 177.584 0.100 0.000 1.181 63 A CA 2.184 54.297 52.037 0.125 0.000 0.623 63 A CB -0.850 18.258 19.000 0.180 0.000 0.818 63 A HN 0.596 nan 8.150 nan 0.000 0.443 64 A N -0.103 122.753 122.820 0.059 0.000 1.908 64 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 64 A C 2.507 180.106 177.584 0.025 0.000 1.181 64 A CA 2.278 54.341 52.037 0.044 0.000 0.627 64 A CB -1.035 17.985 19.000 0.035 0.000 0.818 64 A HN 1.114 nan 8.150 nan 0.000 0.445 65 A N -0.426 122.402 122.820 0.013 0.000 1.933 65 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 65 A C 2.180 179.754 177.584 -0.018 0.000 1.175 65 A CA 1.437 53.473 52.037 -0.001 0.000 0.628 65 A CB -0.539 18.458 19.000 -0.005 0.000 0.814 65 A HN 0.482 nan 8.150 nan 0.000 0.444 66 L N -0.745 120.466 121.223 -0.020 0.000 2.005 66 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 66 L C 2.476 179.244 176.870 -0.170 0.000 1.072 66 L CA 1.124 55.942 54.840 -0.037 0.000 0.744 66 L CB -0.654 41.413 42.059 0.014 0.000 0.895 66 L HN 0.221 nan 8.230 nan 0.000 0.433 67 V N -0.278 119.562 119.914 -0.122 0.000 2.568 67 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 67 V C 2.443 178.458 176.094 -0.131 0.000 1.072 67 V CA 1.641 63.831 62.300 -0.183 0.000 1.084 67 V CB -0.433 31.401 31.823 0.020 0.000 0.676 67 V HN 0.460 nan 8.190 nan 0.000 0.469 68 E N -0.408 119.764 120.200 -0.047 0.000 2.318 68 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 68 E C 2.144 178.786 176.600 0.070 0.000 0.998 68 E CA 0.886 57.301 56.400 0.026 0.000 0.859 68 E CB 0.211 29.930 29.700 0.033 0.000 0.812 68 E HN 0.569 nan 8.360 nan 0.000 0.492 69 A N 0.323 123.159 122.820 0.026 0.000 2.081 69 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 69 A C 2.189 179.820 177.584 0.078 0.000 1.158 69 A CA 0.273 52.367 52.037 0.095 0.000 0.724 69 A CB 0.029 19.099 19.000 0.116 0.000 0.826 69 A HN 0.114 nan 8.150 nan 0.000 0.463 70 V N 0.990 120.824 119.914 -0.135 0.000 2.548 70 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 70 V C 1.738 177.702 176.094 -0.216 0.000 1.055 70 V CA 1.737 63.813 62.300 -0.372 0.000 1.065 70 V CB -0.708 30.672 31.823 -0.738 0.000 0.681 70 V HN 0.534 nan 8.190 nan 0.000 0.462 71 N N -0.645 117.971 118.700 -0.139 0.000 2.494 71 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 71 N C 1.036 176.364 175.510 -0.302 0.000 1.076 71 N CA 0.783 53.721 53.050 -0.185 0.000 0.908 71 N CB -0.096 38.293 38.487 -0.164 0.000 0.967 71 N HN 0.570 nan 8.380 nan 0.000 0.449 72 H N -0.428 118.611 119.070 -0.053 0.000 2.575 72 H HA 0.230 4.786 4.556 -0.000 0.000 0.256 72 H C 1.292 176.614 175.328 -0.010 0.000 1.162 72 H CA -0.237 55.795 56.048 -0.027 0.000 0.969 72 H CB 0.566 30.316 29.762 -0.019 0.000 1.796 72 H HN 0.089 nan 8.280 nan 0.000 0.607 73 I N 0.522 121.118 120.570 0.043 0.000 2.623 73 I HA -0.259 3.911 4.170 -0.000 0.000 0.261 73 I C 0.964 177.117 176.117 0.060 0.000 1.204 73 I CA 1.457 62.792 61.300 0.058 0.000 1.444 73 I CB 0.248 38.228 38.000 -0.034 0.000 1.094 73 I HN 0.088 nan 8.210 nan 0.000 0.451 74 D N 0.203 120.628 120.400 0.041 0.000 2.323 74 D HA -0.065 4.575 4.640 -0.000 0.000 0.209 74 D C 0.238 176.567 176.300 0.048 0.000 0.973 74 D CA 0.883 54.904 54.000 0.035 0.000 0.874 74 D CB 0.104 40.914 40.800 0.016 0.000 0.930 74 D HN 0.248 nan 8.370 nan 0.000 0.521 75 D N -0.580 119.865 120.400 0.075 0.000 2.846 75 D HA 0.150 4.790 4.640 -0.000 0.000 0.279 75 D C 0.774 177.107 176.300 0.055 0.000 1.222 75 D CA -0.197 53.837 54.000 0.057 0.000 0.769 75 D CB -0.153 40.683 40.800 0.060 0.000 1.299 75 D HN -0.051 nan 8.370 nan 0.000 0.537 76 I N 0.662 121.262 120.570 0.050 0.000 2.394 76 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 76 I C 2.427 178.530 176.117 -0.023 0.000 1.136 76 I CA 0.991 62.311 61.300 0.034 0.000 1.425 76 I CB -0.032 37.994 38.000 0.044 0.000 1.079 76 I HN 0.314 nan 8.210 nan 0.000 0.425 77 A N 0.982 123.783 122.820 -0.030 0.000 1.940 77 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 77 A C 2.394 179.944 177.584 -0.057 0.000 1.176 77 A CA 2.106 54.112 52.037 -0.052 0.000 0.631 77 A CB -1.264 17.709 19.000 -0.044 0.000 0.814 77 A HN 0.473 nan 8.150 nan 0.000 0.446 78 G N -1.362 107.406 108.800 -0.054 0.000 2.494 78 G HA2 0.236 4.196 3.960 -0.000 0.000 0.216 78 G HA3 0.236 4.196 3.960 -0.000 0.000 0.216 78 G C 1.357 176.188 174.900 -0.115 0.000 1.140 78 G CA 0.831 45.888 45.100 -0.072 0.000 0.801 78 G HN 0.809 nan 8.290 nan 0.000 0.536 79 A N -0.202 122.533 122.820 -0.142 0.000 2.259 79 A HA 0.564 4.884 4.320 -0.000 0.000 0.208 79 A C 1.463 178.979 177.584 -0.115 0.000 1.201 79 A CA 0.365 52.277 52.037 -0.209 0.000 0.824 79 A CB -0.165 18.675 19.000 -0.267 0.000 0.838 79 A HN 0.346 nan 8.150 nan 0.000 0.485 80 L N -1.549 119.624 121.223 -0.084 0.000 3.689 80 L HA 0.018 4.357 4.340 -0.000 0.000 0.344 80 L C 2.101 178.941 176.870 -0.050 0.000 1.221 80 L CA 0.715 55.519 54.840 -0.061 0.000 1.171 80 L CB 0.052 42.067 42.059 -0.072 0.000 1.540 80 L HN 0.373 nan 8.230 nan 0.000 0.631 81 S N 1.227 116.893 115.700 -0.057 0.000 2.407 81 S HA -0.281 4.189 4.470 -0.000 0.000 0.235 81 S C 1.837 176.420 174.600 -0.029 0.000 1.036 81 S CA 1.822 59.992 58.200 -0.049 0.000 1.013 81 S CB -0.373 62.797 63.200 -0.049 0.000 0.820 81 S HN 0.628 nan 8.310 nan 0.000 0.476 82 K N 1.504 121.893 120.400 -0.018 0.000 2.057 82 K HA 0.021 4.340 4.320 -0.000 0.000 0.207 82 K C 2.140 178.759 176.600 0.033 0.000 1.049 82 K CA 1.482 57.770 56.287 0.002 0.000 0.931 82 K CB -0.748 31.754 32.500 0.003 0.000 0.714 82 K HN 0.404 nan 8.250 nan 0.000 0.440 83 L N 1.872 123.133 121.223 0.063 0.000 2.376 83 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 83 L C 2.268 179.285 176.870 0.244 0.000 1.133 83 L CA 0.542 55.490 54.840 0.180 0.000 0.816 83 L CB -0.344 41.830 42.059 0.190 0.000 0.933 83 L HN 0.227 nan 8.230 nan 0.000 0.449 84 S N -0.125 115.615 115.700 0.068 0.000 2.356 84 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 84 S C 1.534 176.128 174.600 -0.010 0.000 1.032 84 S CA 1.411 59.608 58.200 -0.005 0.000 1.005 84 S CB -0.243 62.909 63.200 -0.080 0.000 0.867 84 S HN 0.475 nan 8.310 nan 0.000 0.449 85 D N 1.199 121.591 120.400 -0.013 0.000 2.123 85 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 85 D C 1.986 178.272 176.300 -0.024 0.000 0.992 85 D CA 0.789 54.772 54.000 -0.028 0.000 0.833 85 D CB -0.397 40.390 40.800 -0.021 0.000 0.954 85 D HN 0.219 nan 8.370 nan 0.000 0.455 86 L N 0.795 122.005 121.223 -0.022 0.000 2.012 86 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 86 L C 2.036 178.803 176.870 -0.171 0.000 1.073 86 L CA 1.980 56.755 54.840 -0.108 0.000 0.748 86 L CB -0.678 41.282 42.059 -0.165 0.000 0.891 86 L HN 0.024 nan 8.230 nan 0.000 0.431 87 H N -0.962 118.118 119.070 0.016 0.000 2.343 87 H HA 0.145 4.701 4.556 -0.000 0.000 0.303 87 H C 2.082 177.421 175.328 0.019 0.000 1.068 87 H CA 1.448 57.531 56.048 0.058 0.000 1.359 87 H CB -0.260 29.586 29.762 0.140 0.000 1.402 87 H HN 0.487 nan 8.280 nan 0.000 0.515 88 A N 0.245 123.046 122.820 -0.033 0.000 1.903 88 A HA -0.073 4.247 4.320 -0.000 0.000 0.213 88 A C 2.046 179.607 177.584 -0.039 0.000 1.185 88 A CA 0.877 52.725 52.037 -0.315 0.000 0.628 88 A CB 0.056 18.626 19.000 -0.717 0.000 0.830 88 A HN 0.214 nan 8.150 nan 0.000 0.446 89 Q N 0.056 119.842 119.800 -0.025 0.000 2.063 89 Q HA 0.010 4.350 4.340 -0.000 0.000 0.194 89 Q C 2.000 178.020 176.000 0.034 0.000 0.974 89 Q CA 1.455 57.271 55.803 0.022 0.000 0.827 89 Q CB -0.379 28.356 28.738 -0.005 0.000 0.902 89 Q HN 0.669 nan 8.270 nan 0.000 0.462 90 K N 0.462 120.864 120.400 0.004 0.000 1.991 90 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 90 K C 2.296 178.898 176.600 0.003 0.000 1.045 90 K CA 0.921 57.204 56.287 -0.008 0.000 0.937 90 K CB -0.192 32.287 32.500 -0.035 0.000 0.720 90 K HN 0.035 nan 8.250 nan 0.000 0.438 91 L N 0.262 121.485 121.223 -0.001 0.000 2.217 91 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 91 L C 0.368 177.324 176.870 0.145 0.000 1.107 91 L CA 0.223 55.085 54.840 0.036 0.000 0.783 91 L CB -0.207 41.843 42.059 -0.015 0.000 0.919 91 L HN 0.180 nan 8.230 nan 0.000 0.442 92 R N -0.119 120.492 120.500 0.185 0.000 3.205 92 R HA -0.133 4.207 4.340 -0.000 0.000 0.249 92 R C -0.925 175.593 176.300 0.363 0.000 0.937 92 R CA 0.036 56.306 56.100 0.282 0.000 0.641 92 R CB -1.763 28.645 30.300 0.180 0.000 1.114 92 R HN 0.016 nan 8.270 nan 0.000 0.451 93 V N 1.381 121.527 119.914 0.387 0.000 2.508 93 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 93 V C 0.967 177.261 176.094 0.334 0.000 1.041 93 V CA -0.321 62.148 62.300 0.282 0.000 1.016 93 V CB 1.279 33.134 31.823 0.053 0.000 0.984 93 V HN 0.293 nan 8.190 nan 0.000 0.478 94 D N 7.079 127.623 120.400 0.241 0.000 2.487 94 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 94 D C -1.444 174.956 176.300 0.167 0.000 1.154 94 D CA -1.434 52.660 54.000 0.156 0.000 0.876 94 D CB 1.800 42.683 40.800 0.139 0.000 1.161 94 D HN 0.255 nan 8.370 nan 0.000 0.478 95 P HA -0.201 nan 4.420 nan 0.000 0.218 95 P C 1.490 178.860 177.300 0.117 0.000 1.146 95 P CA 1.215 64.457 63.100 0.238 0.000 0.820 95 P CB 0.086 31.833 31.700 0.080 0.000 0.778 96 V N -2.756 117.109 119.914 -0.081 0.000 2.407 96 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 96 V C 1.719 177.353 176.094 -0.767 0.000 1.055 96 V CA 2.126 64.210 62.300 -0.359 0.000 1.049 96 V CB -1.980 29.631 31.823 -0.353 0.000 0.662 96 V HN 0.085 nan 8.190 nan 0.000 0.455 97 N N 0.443 118.808 118.700 -0.559 0.000 2.205 97 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 97 N C 1.572 176.758 175.510 -0.540 0.000 1.015 97 N CA 1.760 54.450 53.050 -0.601 0.000 0.862 97 N CB -0.410 37.820 38.487 -0.427 0.000 0.986 97 N HN 0.540 nan 8.380 nan 0.000 0.429 98 F N 1.406 121.168 119.950 -0.314 0.000 2.216 98 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 98 F C 2.165 177.841 175.800 -0.206 0.000 1.085 98 F CA 0.989 58.857 58.000 -0.220 0.000 1.326 98 F CB -0.083 38.805 39.000 -0.186 0.000 1.027 98 F HN -0.062 nan 8.300 nan 0.000 0.497 99 K N -0.259 120.055 120.400 -0.144 0.000 2.097 99 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 99 K C 2.055 178.656 176.600 0.002 0.000 1.050 99 K CA 1.372 57.603 56.287 -0.093 0.000 0.938 99 K CB -0.474 31.930 32.500 -0.161 0.000 0.718 99 K HN 0.274 nan 8.250 nan 0.000 0.442 100 F N 0.842 120.655 119.950 -0.228 0.000 2.075 100 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 100 F C 2.385 178.049 175.800 -0.225 0.000 1.113 100 F CA 0.010 57.721 58.000 -0.481 0.000 1.218 100 F CB -0.300 38.208 39.000 -0.821 0.000 0.984 100 F HN 0.023 nan 8.300 nan 0.000 0.472 101 L N 1.307 122.541 121.223 0.019 0.000 2.012 101 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 101 L C 2.372 179.294 176.870 0.087 0.000 1.073 101 L CA 2.190 57.036 54.840 0.009 0.000 0.748 101 L CB -1.666 40.347 42.059 -0.076 0.000 0.891 101 L HN 0.098 nan 8.230 nan 0.000 0.431 102 G N -1.481 107.373 108.800 0.091 0.000 2.440 102 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 102 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 102 G C 1.705 176.736 174.900 0.218 0.000 1.154 102 G CA 0.913 46.098 45.100 0.142 0.000 0.767 102 G HN 0.682 nan 8.290 nan 0.000 0.552 103 H N -0.264 118.881 119.070 0.125 0.000 2.423 103 H HA -0.081 4.475 4.556 -0.000 0.000 0.297 103 H C 2.230 177.634 175.328 0.127 0.000 1.075 103 H CA 1.403 57.533 56.048 0.136 0.000 1.342 103 H CB -0.003 29.860 29.762 0.167 0.000 1.395 103 H HN 0.340 nan 8.280 nan 0.000 0.530 104 C N 0.226 119.546 119.300 0.034 0.000 2.450 104 C HA -0.063 4.397 4.460 -0.000 0.000 0.279 104 C C 2.619 177.605 174.990 -0.007 0.000 1.335 104 C CA 0.349 59.350 59.018 -0.028 0.000 1.749 104 C CB -1.479 26.302 27.740 0.069 0.000 1.963 104 C HN 0.587 nan 8.230 nan 0.000 0.501 105 F N 1.220 121.136 119.950 -0.057 0.000 2.186 105 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 105 F C 2.099 177.848 175.800 -0.086 0.000 1.090 105 F CA 1.430 59.409 58.000 -0.035 0.000 1.307 105 F CB -0.169 38.852 39.000 0.035 0.000 1.019 105 F HN 0.099 nan 8.300 nan 0.000 0.489 106 L N -0.749 120.448 121.223 -0.043 0.000 2.027 106 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 106 L C 2.360 179.052 176.870 -0.297 0.000 1.074 106 L CA 0.934 55.662 54.840 -0.187 0.000 0.745 106 L CB -0.972 40.997 42.059 -0.150 0.000 0.898 106 L HN -0.039 nan 8.230 nan 0.000 0.433 107 V N -0.530 119.197 119.914 -0.313 0.000 2.453 107 V HA -0.261 3.858 4.120 -0.000 0.000 0.252 107 V C 2.383 178.295 176.094 -0.305 0.000 1.068 107 V CA 1.392 63.511 62.300 -0.303 0.000 1.070 107 V CB -0.306 31.330 31.823 -0.312 0.000 0.664 107 V HN 0.198 nan 8.190 nan 0.000 0.461 108 V N 0.260 119.971 119.914 -0.339 0.000 2.239 108 V HA -0.173 3.946 4.120 -0.000 0.000 0.242 108 V C 2.554 178.360 176.094 -0.479 0.000 1.038 108 V CA 2.061 64.124 62.300 -0.395 0.000 1.002 108 V CB -0.235 31.342 31.823 -0.411 0.000 0.641 108 V HN 0.528 nan 8.190 nan 0.000 0.449 109 V N -0.136 119.438 119.914 -0.568 0.000 2.828 109 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 109 V C 2.163 178.098 176.094 -0.265 0.000 1.101 109 V CA 2.173 64.218 62.300 -0.424 0.000 1.123 109 V CB -0.980 30.600 31.823 -0.405 0.000 0.704 109 V HN 0.406 nan 8.190 nan 0.000 0.493 110 A N -0.051 122.597 122.820 -0.287 0.000 2.072 110 A HA 0.250 4.570 4.320 -0.000 0.000 0.216 110 A C 2.086 179.517 177.584 -0.255 0.000 1.156 110 A CA 1.347 53.252 52.037 -0.221 0.000 0.701 110 A CB -0.416 18.461 19.000 -0.205 0.000 0.816 110 A HN 0.605 nan 8.150 nan 0.000 0.458 111 I N -1.500 118.848 120.570 -0.371 0.000 2.480 111 I HA -0.081 4.089 4.170 -0.000 0.000 0.251 111 I C 2.044 177.811 176.117 -0.583 0.000 1.124 111 I CA 0.766 61.782 61.300 -0.472 0.000 1.444 111 I CB -0.289 37.346 38.000 -0.608 0.000 1.098 111 I HN 0.354 nan 8.210 nan 0.000 0.428 112 H N -0.497 118.304 119.070 -0.447 0.000 2.547 112 H HA 0.185 4.741 4.556 -0.000 0.000 0.272 112 H C 0.298 175.118 175.328 -0.846 0.000 0.971 112 H CA 0.830 56.495 56.048 -0.639 0.000 1.245 112 H CB 0.495 29.767 29.762 -0.816 0.000 1.440 112 H HN 0.340 nan 8.280 nan 0.000 0.540 113 H N 0.074 119.091 119.070 -0.089 0.000 2.825 113 H HA 0.122 4.678 4.556 -0.000 0.000 0.226 113 H C -1.751 173.527 175.328 -0.084 0.000 1.414 113 H CA -1.350 54.658 56.048 -0.066 0.000 1.198 113 H CB 1.247 30.976 29.762 -0.055 0.000 2.013 113 H HN 0.231 nan 8.280 nan 0.000 0.530 114 P HA -0.217 nan 4.420 nan 0.000 0.214 114 P C 1.628 178.927 177.300 -0.001 0.000 1.169 114 P CA 1.800 64.878 63.100 -0.037 0.000 0.908 114 P CB 0.082 31.748 31.700 -0.056 0.000 0.791 115 S N -0.731 114.977 115.700 0.013 0.000 2.571 115 S HA 0.036 4.506 4.470 -0.000 0.000 0.245 115 S C 1.958 176.573 174.600 0.025 0.000 0.976 115 S CA 0.966 59.177 58.200 0.019 0.000 0.954 115 S CB -0.998 62.215 63.200 0.021 0.000 0.756 115 S HN 0.274 nan 8.310 nan 0.000 0.535 116 A N 0.414 123.254 122.820 0.033 0.000 2.085 116 A HA 0.504 4.824 4.320 -0.000 0.000 0.208 116 A C 1.069 178.660 177.584 0.011 0.000 1.191 116 A CA -0.142 51.904 52.037 0.016 0.000 0.799 116 A CB -0.127 18.872 19.000 -0.001 0.000 0.877 116 A HN 0.464 nan 8.150 nan 0.000 0.473 117 L N 2.952 124.181 121.223 0.009 0.000 2.480 117 L HA 0.238 4.578 4.340 -0.000 0.000 0.243 117 L C 0.680 177.576 176.870 0.043 0.000 1.315 117 L CA 0.197 55.042 54.840 0.008 0.000 1.231 117 L CB -0.610 41.422 42.059 -0.045 0.000 1.444 117 L HN 0.347 nan 8.230 nan 0.000 0.409 118 T N -0.465 114.120 114.554 0.053 0.000 2.913 118 T HA 0.278 4.628 4.350 -0.000 0.000 0.297 118 T C -1.338 173.419 174.700 0.094 0.000 1.029 118 T CA -1.442 60.694 62.100 0.059 0.000 1.104 118 T CB 0.844 69.737 68.868 0.042 0.000 0.964 118 T HN 0.311 nan 8.240 nan 0.000 0.532 119 P HA -0.214 nan 4.420 nan 0.000 0.218 119 P C 0.888 178.227 177.300 0.064 0.000 1.150 119 P CA 1.459 64.606 63.100 0.079 0.000 0.841 119 P CB 0.204 31.925 31.700 0.034 0.000 0.784 120 E N -0.430 119.804 120.200 0.056 0.000 2.107 120 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 120 E C 2.174 178.820 176.600 0.076 0.000 0.982 120 E CA 0.719 57.149 56.400 0.050 0.000 0.809 120 E CB -1.002 28.721 29.700 0.037 0.000 0.756 120 E HN 0.089 nan 8.360 nan 0.000 0.459 121 V N 0.470 120.439 119.914 0.091 0.000 2.453 121 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 121 V C 2.224 178.419 176.094 0.168 0.000 1.048 121 V CA 2.005 64.367 62.300 0.103 0.000 1.049 121 V CB -0.604 31.263 31.823 0.073 0.000 0.672 121 V HN 0.419 nan 8.190 nan 0.000 0.457 122 H N 0.604 119.707 119.070 0.056 0.000 2.319 122 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 122 H C 2.280 177.659 175.328 0.086 0.000 1.092 122 H CA 1.588 57.677 56.048 0.069 0.000 1.302 122 H CB 0.045 29.840 29.762 0.054 0.000 1.373 122 H HN 0.398 nan 8.280 nan 0.000 0.497 123 A N 0.166 123.090 122.820 0.175 0.000 1.892 123 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 123 A C 2.596 180.263 177.584 0.139 0.000 1.188 123 A CA 2.040 54.128 52.037 0.085 0.000 0.631 123 A CB -0.900 18.117 19.000 0.027 0.000 0.822 123 A HN 0.524 nan 8.150 nan 0.000 0.447 124 S N -0.455 115.331 115.700 0.144 0.000 2.345 124 S HA -0.062 4.408 4.470 -0.000 0.000 0.220 124 S C 1.871 176.602 174.600 0.219 0.000 1.031 124 S CA 1.193 59.483 58.200 0.150 0.000 0.996 124 S CB -0.494 62.776 63.200 0.117 0.000 0.882 124 S HN 0.493 nan 8.310 nan 0.000 0.445 125 L N 1.700 123.071 121.223 0.247 0.000 2.081 125 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 125 L C 2.458 179.532 176.870 0.341 0.000 1.080 125 L CA 1.646 56.685 54.840 0.333 0.000 0.754 125 L CB -0.446 41.781 42.059 0.280 0.000 0.893 125 L HN 0.424 nan 8.230 nan 0.000 0.433 126 D N -0.074 120.499 120.400 0.288 0.000 2.178 126 D HA -0.186 4.454 4.640 -0.000 0.000 0.202 126 D C 1.957 178.358 176.300 0.168 0.000 0.974 126 D CA 1.077 55.220 54.000 0.239 0.000 0.841 126 D CB 0.244 41.201 40.800 0.262 0.000 0.953 126 D HN 0.345 nan 8.370 nan 0.000 0.478 127 K N -0.451 120.052 120.400 0.172 0.000 2.103 127 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 127 K C 2.111 178.794 176.600 0.138 0.000 1.052 127 K CA 0.671 57.034 56.287 0.127 0.000 0.945 127 K CB -0.286 32.288 32.500 0.122 0.000 0.722 127 K HN 0.123 nan 8.250 nan 0.000 0.443 128 F N 1.985 121.978 119.950 0.072 0.000 2.134 128 F HA -0.115 4.412 4.527 0.000 0.000 0.299 128 F C 1.666 177.489 175.800 0.039 0.000 1.097 128 F CA 1.227 59.261 58.000 0.057 0.000 1.264 128 F CB -0.245 38.811 39.000 0.094 0.000 1.001 128 F HN -0.125 nan 8.300 nan 0.000 0.479 129 L N -0.804 120.300 121.223 -0.198 0.000 2.141 129 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 129 L C 2.807 179.546 176.870 -0.218 0.000 1.094 129 L CA 1.144 55.808 54.840 -0.293 0.000 0.763 129 L CB -0.851 41.191 42.059 -0.028 0.000 0.908 129 L HN 0.425 nan 8.230 nan 0.000 0.437 130 C N -0.142 119.091 119.300 -0.111 0.000 2.446 130 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 130 C C 3.096 177.997 174.990 -0.147 0.000 1.275 130 C CA 0.680 59.643 59.018 -0.091 0.000 1.727 130 C CB -0.666 27.056 27.740 -0.030 0.000 2.010 130 C HN 0.567 nan 8.230 nan 0.000 0.486 131 A N 0.378 123.102 122.820 -0.159 0.000 1.851 131 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 131 A C 2.343 179.786 177.584 -0.235 0.000 1.195 131 A CA 2.574 54.516 52.037 -0.159 0.000 0.622 131 A CB -1.140 17.797 19.000 -0.104 0.000 0.831 131 A HN 0.466 nan 8.150 nan 0.000 0.444 132 V N 0.158 119.858 119.914 -0.357 0.000 2.282 132 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 132 V C 2.838 178.742 176.094 -0.316 0.000 1.057 132 V CA 2.218 64.307 62.300 -0.351 0.000 1.032 132 V CB -1.736 29.809 31.823 -0.463 0.000 0.645 132 V HN 0.652 nan 8.190 nan 0.000 0.447 133 G N -0.845 107.778 108.800 -0.294 0.000 2.440 133 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 133 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 133 G C 1.682 176.263 174.900 -0.532 0.000 1.154 133 G CA 1.665 46.526 45.100 -0.398 0.000 0.767 133 G HN 0.477 nan 8.290 nan 0.000 0.552 134 T N 0.683 115.041 114.554 -0.327 0.000 2.674 134 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 134 T C 2.577 177.109 174.700 -0.280 0.000 1.039 134 T CA 1.362 63.303 62.100 -0.267 0.000 1.150 134 T CB -0.376 68.393 68.868 -0.165 0.000 0.864 134 T HN 0.049 nan 8.240 nan 0.000 0.427 135 V N 1.615 121.382 119.914 -0.245 0.000 2.469 135 V HA -0.113 4.007 4.120 -0.000 0.000 0.251 135 V C 2.358 178.297 176.094 -0.258 0.000 1.064 135 V CA 1.417 63.591 62.300 -0.210 0.000 1.066 135 V CB -0.653 31.071 31.823 -0.166 0.000 0.667 135 V HN 0.458 nan 8.190 nan 0.000 0.461 136 L N 0.434 121.438 121.223 -0.365 0.000 2.478 136 L HA -0.032 4.308 4.340 -0.000 0.000 0.223 136 L C 2.059 178.649 176.870 -0.465 0.000 1.140 136 L CA 1.561 56.167 54.840 -0.389 0.000 0.842 136 L CB -0.453 41.328 42.059 -0.463 0.000 0.953 136 L HN 0.593 nan 8.230 nan 0.000 0.452 137 T N -5.371 108.849 114.554 -0.556 0.000 3.084 137 T HA 0.292 4.642 4.350 -0.000 0.000 0.270 137 T C 1.651 176.088 174.700 -0.438 0.000 1.008 137 T CA 0.362 62.124 62.100 -0.564 0.000 0.900 137 T CB 0.595 69.238 68.868 -0.374 0.000 1.084 137 T HN 0.125 nan 8.240 nan 0.000 0.538 138 A N 2.323 124.954 122.820 -0.315 0.000 1.958 138 A HA -0.109 4.211 4.320 -0.000 0.000 0.221 138 A C 1.913 179.396 177.584 -0.167 0.000 1.178 138 A CA 1.368 53.289 52.037 -0.193 0.000 0.642 138 A CB -0.613 18.294 19.000 -0.156 0.000 0.816 138 A HN 0.386 nan 8.150 nan 0.000 0.453 139 K N -0.687 119.557 120.400 -0.260 0.000 2.878 139 K HA 0.159 4.479 4.320 -0.000 0.000 0.242 139 K C 0.293 176.853 176.600 -0.066 0.000 0.985 139 K CA 0.455 56.639 56.287 -0.171 0.000 1.168 139 K CB -0.673 31.720 32.500 -0.178 0.000 0.993 139 K HN 0.811 nan 8.250 nan 0.000 0.476 140 Y N -1.332 118.946 120.300 -0.037 0.000 2.638 140 Y HA 0.221 4.771 4.550 0.000 0.000 0.275 140 Y C 0.560 176.441 175.900 -0.031 0.000 1.122 140 Y CA -0.739 57.343 58.100 -0.030 0.000 1.266 140 Y CB 0.785 39.221 38.460 -0.040 0.000 1.317 140 Y HN -0.098 nan 8.280 nan 0.000 0.501 141 R N 0.000 120.573 120.500 0.121 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.131 56.100 0.052 0.000 0.921 141 R CB 0.000 30.321 30.300 0.036 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535