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 2c1d_1_H DATA FIRST_RESID 21 DATA SEQUENCE CETAPKEVVY VEGAVEASLT GAPGNPEEGV RIMTTNALGN CVACHQIGAL DATA SEQUENCE PDVEFPGTIA PPLDGAGDRW TEAQLRGIVA NAKMTFEGTF MPAFYKVDGF DATA SEQUENCE VRPGDGFSGK AGAEPLAPIL NAQQIEDVVA FLVTLKE 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 21 C HA 0.000 nan 4.460 nan 0.000 0.325 21 C C 0.000 175.002 174.990 0.019 0.000 1.270 21 C CA 0.000 59.027 59.018 0.015 0.000 1.963 21 C CB 0.000 27.748 27.740 0.014 0.000 2.134 22 E N 0.909 121.128 120.200 0.031 0.000 2.413 22 E HA 0.446 4.796 4.350 0.000 0.000 0.277 22 E C -0.847 175.789 176.600 0.060 0.000 0.958 22 E CA -0.032 56.395 56.400 0.045 0.000 0.779 22 E CB 1.193 30.938 29.700 0.074 0.000 1.278 22 E HN 0.241 nan 8.360 nan 0.000 0.456 23 T N -0.092 114.504 114.554 0.069 0.000 2.780 23 T HA 0.640 4.990 4.350 0.000 0.000 0.294 23 T C 0.214 175.029 174.700 0.191 0.000 0.949 23 T CA 0.011 62.165 62.100 0.089 0.000 1.074 23 T CB 0.361 69.258 68.868 0.048 0.000 0.910 23 T HN 0.648 nan 8.240 nan 0.000 0.501 24 A N 6.275 129.166 122.820 0.118 0.000 2.425 24 A HA 0.493 4.813 4.320 0.000 0.000 0.242 24 A C -1.037 176.555 177.584 0.013 0.000 1.077 24 A CA -1.425 50.652 52.037 0.066 0.000 0.781 24 A CB -0.209 18.794 19.000 0.005 0.000 1.020 24 A HN 0.711 nan 8.150 nan 0.000 0.494 25 P HA -0.188 nan 4.420 nan 0.000 0.216 25 P C 0.879 178.137 177.300 -0.069 0.000 1.154 25 P CA 1.805 64.669 63.100 -0.393 0.000 0.865 25 P CB 0.098 31.425 31.700 -0.622 0.000 0.789 26 K N -0.739 119.621 120.400 -0.067 0.000 2.486 26 K HA -0.044 4.276 4.320 0.000 0.000 0.194 26 K C 1.509 178.118 176.600 0.016 0.000 1.033 26 K CA 0.737 57.013 56.287 -0.019 0.000 1.004 26 K CB -0.084 32.392 32.500 -0.040 0.000 0.798 26 K HN 0.319 nan 8.250 nan 0.000 0.495 27 E N 0.356 120.570 120.200 0.023 0.000 2.452 27 E HA 0.027 4.377 4.350 0.000 0.000 0.197 27 E C -0.162 176.453 176.600 0.024 0.000 1.022 27 E CA -0.128 56.288 56.400 0.026 0.000 0.890 27 E CB 0.627 30.340 29.700 0.023 0.000 0.918 27 E HN -0.068 nan 8.360 nan 0.000 0.496 28 V N 2.883 122.822 119.914 0.040 0.000 2.599 28 V HA -0.025 4.095 4.120 0.000 0.000 0.300 28 V C 0.364 176.387 176.094 -0.119 0.000 1.034 28 V CA -0.148 62.112 62.300 -0.068 0.000 1.115 28 V CB 0.801 32.570 31.823 -0.090 0.000 0.934 28 V HN 0.045 nan 8.190 nan 0.000 0.485 29 V N 3.824 123.621 119.914 -0.196 0.000 2.347 29 V HA 0.573 4.693 4.120 0.000 0.000 0.280 29 V C -0.922 175.041 176.094 -0.218 0.000 1.021 29 V CA -0.778 61.457 62.300 -0.109 0.000 0.847 29 V CB 0.615 32.412 31.823 -0.044 0.000 0.990 29 V HN 0.594 nan 8.190 nan 0.000 0.444 30 Y N 3.150 123.457 120.300 0.010 0.000 2.330 30 Y HA 0.707 5.257 4.550 0.000 0.000 0.336 30 Y C 0.225 176.124 175.900 -0.001 0.000 1.036 30 Y CA -0.827 57.275 58.100 0.003 0.000 1.125 30 Y CB 2.207 40.667 38.460 -0.000 0.000 1.194 30 Y HN 0.539 nan 8.280 nan 0.000 0.469 31 V N 3.314 123.301 119.914 0.122 0.000 2.357 31 V HA 0.187 4.307 4.120 0.000 0.000 0.281 31 V C -0.296 175.839 176.094 0.068 0.000 1.015 31 V CA -1.227 61.117 62.300 0.072 0.000 0.827 31 V CB 0.779 32.624 31.823 0.037 0.000 1.018 31 V HN 0.936 nan 8.190 nan 0.000 0.432 32 E N 3.563 123.797 120.200 0.057 0.000 2.360 32 E HA -0.311 4.039 4.350 0.000 0.000 0.238 32 E C 1.347 177.963 176.600 0.027 0.000 1.186 32 E CA 0.647 57.067 56.400 0.033 0.000 0.719 32 E CB -1.224 28.494 29.700 0.031 0.000 1.236 32 E HN 1.441 nan 8.360 nan 0.000 0.386 33 G N -1.248 107.589 108.800 0.062 0.000 2.284 33 G HA2 -0.346 3.614 3.960 0.000 0.000 0.247 33 G HA3 -0.346 3.614 3.960 0.000 0.000 0.247 33 G C 0.414 175.405 174.900 0.152 0.000 1.012 33 G CA 0.269 45.410 45.100 0.068 0.000 0.618 33 G HN 1.027 nan 8.290 nan 0.000 0.521 34 A N -0.158 122.721 122.820 0.097 0.000 2.340 34 A HA 0.716 5.036 4.320 0.000 0.000 0.268 34 A C 0.102 177.688 177.584 0.004 0.000 1.100 34 A CA 0.329 52.400 52.037 0.057 0.000 0.803 34 A CB 1.360 20.389 19.000 0.048 0.000 1.043 34 A HN 1.172 nan 8.150 nan 0.000 0.488 35 V N 2.695 122.576 119.914 -0.055 0.000 2.349 35 V HA 0.203 4.323 4.120 0.000 0.000 0.284 35 V C 1.073 177.118 176.094 -0.082 0.000 1.014 35 V CA -0.226 61.987 62.300 -0.144 0.000 0.826 35 V CB 0.873 32.546 31.823 -0.249 0.000 1.009 35 V HN 1.188 nan 8.190 nan 0.000 0.431 36 E N 3.611 123.772 120.200 -0.064 0.000 2.152 36 E HA 0.015 4.365 4.350 0.000 0.000 0.192 36 E C 0.891 177.468 176.600 -0.039 0.000 0.983 36 E CA 0.957 57.335 56.400 -0.037 0.000 0.818 36 E CB 0.339 30.024 29.700 -0.026 0.000 0.758 36 E HN 0.828 nan 8.360 nan 0.000 0.467 37 A N 0.580 123.367 122.820 -0.054 0.000 2.324 37 A HA 0.358 4.678 4.320 0.000 0.000 0.330 37 A C -0.206 177.344 177.584 -0.057 0.000 1.165 37 A CA -0.381 51.629 52.037 -0.046 0.000 0.813 37 A CB 1.514 20.489 19.000 -0.041 0.000 1.197 37 A HN 0.115 nan 8.150 nan 0.000 0.484 38 S N 0.993 116.665 115.700 -0.047 0.000 2.593 38 S HA 0.046 4.516 4.470 0.000 0.000 0.300 38 S C 1.166 175.728 174.600 -0.063 0.000 1.267 38 S CA -0.201 57.966 58.200 -0.054 0.000 1.065 38 S CB -0.358 62.819 63.200 -0.039 0.000 0.807 38 S HN 0.538 nan 8.310 nan 0.000 0.499 39 L N 3.995 125.162 121.223 -0.094 0.000 2.362 39 L HA -0.012 4.328 4.340 0.000 0.000 0.219 39 L C 2.305 179.139 176.870 -0.060 0.000 1.134 39 L CA 1.324 56.102 54.840 -0.103 0.000 0.807 39 L CB -0.759 41.160 42.059 -0.234 0.000 0.927 39 L HN 0.906 nan 8.230 nan 0.000 0.447 40 T N -6.264 108.259 114.554 -0.052 0.000 2.964 40 T HA 0.286 4.636 4.350 0.000 0.000 0.250 40 T C 1.470 176.159 174.700 -0.018 0.000 0.982 40 T CA 0.562 62.646 62.100 -0.028 0.000 0.959 40 T CB 0.979 69.828 68.868 -0.031 0.000 1.141 40 T HN 0.261 nan 8.240 nan 0.000 0.494 41 G N 1.631 110.418 108.800 -0.022 0.000 2.176 41 G HA2 0.068 4.028 3.960 0.000 0.000 0.253 41 G HA3 0.068 4.028 3.960 0.000 0.000 0.253 41 G C 0.193 175.085 174.900 -0.014 0.000 0.979 41 G CA -0.065 45.026 45.100 -0.016 0.000 0.641 41 G HN 1.320 nan 8.290 nan 0.000 0.530 42 A N 0.745 123.555 122.820 -0.017 0.000 2.330 42 A HA 0.858 5.178 4.320 0.000 0.000 0.327 42 A C -2.023 175.552 177.584 -0.016 0.000 1.155 42 A CA -1.415 50.614 52.037 -0.013 0.000 0.803 42 A CB 1.474 20.468 19.000 -0.012 0.000 1.208 42 A HN 0.173 nan 8.150 nan 0.000 0.477 43 P HA 0.157 nan 4.420 nan 0.000 0.265 43 P C 0.521 177.815 177.300 -0.009 0.000 1.193 43 P CA 0.383 63.477 63.100 -0.009 0.000 0.765 43 P CB 0.495 32.192 31.700 -0.004 0.000 0.823 44 G N 2.610 111.404 108.800 -0.009 0.000 2.432 44 G HA2 -0.004 3.956 3.960 0.000 0.000 0.239 44 G HA3 -0.004 3.956 3.960 0.000 0.000 0.239 44 G C 0.085 174.990 174.900 0.007 0.000 1.291 44 G CA -0.264 44.833 45.100 -0.005 0.000 0.863 44 G HN 0.590 nan 8.290 nan 0.000 0.560 45 N N 3.069 121.773 118.700 0.006 0.000 2.546 45 N HA 0.247 4.987 4.740 0.000 0.000 0.238 45 N C -1.377 174.148 175.510 0.026 0.000 0.984 45 N CA -2.225 50.833 53.050 0.012 0.000 0.935 45 N CB 2.323 40.809 38.487 -0.001 0.000 1.122 45 N HN 0.125 nan 8.380 nan 0.000 0.510 46 P HA -0.098 nan 4.420 nan 0.000 0.218 46 P C 0.619 177.947 177.300 0.047 0.000 1.149 46 P CA 1.163 64.342 63.100 0.132 0.000 0.817 46 P CB 0.693 32.519 31.700 0.209 0.000 0.785 47 E N 0.068 120.272 120.200 0.008 0.000 2.077 47 E HA -0.215 4.135 4.350 0.000 0.000 0.193 47 E C 2.131 178.675 176.600 -0.094 0.000 0.989 47 E CA 1.095 57.462 56.400 -0.056 0.000 0.800 47 E CB -0.314 29.367 29.700 -0.030 0.000 0.746 47 E HN 0.193 nan 8.360 nan 0.000 0.452 48 E N 0.488 120.652 120.200 -0.059 0.000 2.106 48 E HA -0.116 4.234 4.350 0.000 0.000 0.192 48 E C 2.004 178.550 176.600 -0.090 0.000 0.984 48 E CA 1.385 57.746 56.400 -0.064 0.000 0.806 48 E CB -0.555 29.122 29.700 -0.039 0.000 0.750 48 E HN 0.255 nan 8.360 nan 0.000 0.458 49 G N 0.119 108.871 108.800 -0.080 0.000 2.440 49 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 49 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 49 G C 1.734 176.502 174.900 -0.221 0.000 1.154 49 G CA 1.136 46.181 45.100 -0.093 0.000 0.767 49 G HN 0.266 nan 8.290 nan 0.000 0.552 50 V N 0.574 120.250 119.914 -0.397 0.000 2.287 50 V HA -0.196 3.924 4.120 0.000 0.000 0.248 50 V C 2.796 178.716 176.094 -0.289 0.000 1.053 50 V CA 2.252 64.219 62.300 -0.556 0.000 1.027 50 V CB -0.507 30.925 31.823 -0.652 0.000 0.646 50 V HN 0.404 nan 8.190 nan 0.000 0.447 51 R N -0.206 120.175 120.500 -0.199 0.000 2.083 51 R HA -0.173 4.167 4.340 0.000 0.000 0.237 51 R C 2.259 178.491 176.300 -0.113 0.000 1.137 51 R CA 2.056 58.079 56.100 -0.129 0.000 0.951 51 R CB -0.373 29.872 30.300 -0.092 0.000 0.851 51 R HN 0.478 nan 8.270 nan 0.000 0.434 52 I N 0.326 120.826 120.570 -0.117 0.000 2.226 52 I HA -0.309 3.861 4.170 0.000 0.000 0.245 52 I C 2.348 178.387 176.117 -0.130 0.000 1.100 52 I CA 1.407 62.644 61.300 -0.106 0.000 1.374 52 I CB -0.113 37.822 38.000 -0.108 0.000 1.057 52 I HN 0.277 nan 8.210 nan 0.000 0.413 53 M N -0.297 119.209 119.600 -0.158 0.000 2.374 53 M HA -0.100 4.380 4.480 0.000 0.000 0.264 53 M C 1.602 177.831 176.300 -0.118 0.000 1.067 53 M CA 1.639 56.842 55.300 -0.162 0.000 1.103 53 M CB -0.325 32.181 32.600 -0.157 0.000 1.402 53 M HN 0.379 nan 8.290 nan 0.000 0.444 54 T N -4.256 110.235 114.554 -0.104 0.000 3.132 54 T HA 0.132 4.482 4.350 0.000 0.000 0.274 54 T C 0.460 175.133 174.700 -0.044 0.000 1.011 54 T CA -0.256 61.803 62.100 -0.068 0.000 0.899 54 T CB -0.185 68.636 68.868 -0.079 0.000 1.089 54 T HN 0.224 nan 8.240 nan 0.000 0.543 55 T N 0.179 114.707 114.554 -0.043 0.000 2.797 55 T HA 0.412 4.762 4.350 0.000 0.000 0.279 55 T C 0.755 175.453 174.700 -0.003 0.000 0.991 55 T CA -0.638 61.450 62.100 -0.021 0.000 0.979 55 T CB 1.292 70.147 68.868 -0.022 0.000 0.943 55 T HN -0.102 nan 8.240 nan 0.000 0.444 56 N N 3.140 121.841 118.700 0.002 0.000 2.149 56 N HA -0.040 4.700 4.740 0.000 0.000 0.188 56 N C 1.895 177.429 175.510 0.041 0.000 1.019 56 N CA 1.606 54.662 53.050 0.010 0.000 0.857 56 N CB -0.497 37.978 38.487 -0.020 0.000 0.997 56 N HN 0.845 nan 8.380 nan 0.000 0.426 57 A N -0.343 122.504 122.820 0.046 0.000 2.208 57 A HA 0.210 4.530 4.320 0.000 0.000 0.209 57 A C 1.614 179.269 177.584 0.119 0.000 1.161 57 A CA 0.251 52.349 52.037 0.102 0.000 0.782 57 A CB -0.044 19.007 19.000 0.085 0.000 0.816 57 A HN 0.112 nan 8.150 nan 0.000 0.477 58 L N -2.402 118.868 121.223 0.078 0.000 2.613 58 L HA 0.321 4.661 4.340 0.000 0.000 0.200 58 L C 2.526 179.442 176.870 0.075 0.000 1.467 58 L CA 0.438 55.317 54.840 0.066 0.000 2.933 58 L CB -0.818 41.245 42.059 0.008 0.000 2.750 58 L HN 0.246 nan 8.230 nan 0.000 0.990 59 G N -0.978 107.783 108.800 -0.066 0.000 2.403 59 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 59 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 59 G C 0.704 175.557 174.900 -0.077 0.000 1.154 59 G CA 0.780 45.716 45.100 -0.273 0.000 0.784 59 G HN 0.618 nan 8.290 nan 0.000 0.538 60 N N -1.306 117.382 118.700 -0.020 0.000 2.708 60 N HA -0.214 4.526 4.740 0.000 0.000 0.249 60 N C 1.188 176.703 175.510 0.008 0.000 1.097 60 N CA 0.746 53.813 53.050 0.028 0.000 0.710 60 N CB -1.638 36.908 38.487 0.098 0.000 1.032 60 N HN 0.313 nan 8.380 nan 0.000 0.551 61 C N -1.578 117.671 119.300 -0.086 0.000 2.422 61 C HA -0.084 4.376 4.460 0.000 0.000 0.279 61 C C 2.573 177.512 174.990 -0.086 0.000 1.305 61 C CA 0.802 59.726 59.018 -0.156 0.000 1.757 61 C CB -1.538 26.048 27.740 -0.255 0.000 1.962 61 C HN 0.626 nan 8.230 nan 0.000 0.499 62 V N 0.250 120.152 119.914 -0.020 0.000 3.305 62 V HA 0.119 4.239 4.120 0.000 0.000 0.269 62 V C 2.293 178.436 176.094 0.082 0.000 1.157 62 V CA 1.586 63.912 62.300 0.044 0.000 1.157 62 V CB -1.413 30.432 31.823 0.036 0.000 0.772 62 V HN 0.398 nan 8.190 nan 0.000 0.498 63 A N -0.569 122.296 122.820 0.073 0.000 1.972 63 A HA -0.161 4.159 4.320 0.000 0.000 0.219 63 A C 2.187 179.850 177.584 0.132 0.000 1.169 63 A CA 2.322 54.414 52.037 0.093 0.000 0.635 63 A CB -0.839 18.205 19.000 0.074 0.000 0.810 63 A HN 0.693 nan 8.150 nan 0.000 0.446 64 C N -2.613 116.790 119.300 0.172 0.000 2.937 64 C HA 0.308 4.768 4.460 0.000 0.000 0.426 64 C C 0.812 176.008 174.990 0.344 0.000 1.321 64 C CA -0.471 58.706 59.018 0.265 0.000 2.082 64 C CB -0.686 27.245 27.740 0.318 0.000 2.834 64 C HN 0.605 nan 8.230 nan 0.000 0.593 65 H N 0.415 119.524 119.070 0.064 0.000 2.524 65 H HA 0.354 4.910 4.556 0.000 0.000 0.353 65 H C -0.683 174.680 175.328 0.058 0.000 1.136 65 H CA -0.541 55.543 56.048 0.060 0.000 1.193 65 H CB 1.021 30.818 29.762 0.058 0.000 1.558 65 H HN 0.314 nan 8.280 nan 0.000 0.515 66 Q N 1.658 121.569 119.800 0.184 0.000 2.340 66 Q HA 0.337 4.677 4.340 0.000 0.000 0.249 66 Q C -0.370 175.710 176.000 0.133 0.000 0.957 66 Q CA -0.033 55.843 55.803 0.123 0.000 0.882 66 Q CB 1.297 30.084 28.738 0.082 0.000 1.235 66 Q HN 0.465 nan 8.270 nan 0.000 0.439 67 I N 1.396 122.029 120.570 0.105 0.000 2.563 67 I HA 0.181 4.351 4.170 0.000 0.000 0.276 67 I C 1.074 177.244 176.117 0.089 0.000 1.074 67 I CA -0.379 60.990 61.300 0.116 0.000 1.124 67 I CB 1.228 39.312 38.000 0.141 0.000 1.225 67 I HN 0.890 nan 8.210 nan 0.000 0.482 68 G N 3.526 112.370 108.800 0.073 0.000 2.507 68 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 68 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 68 G C 1.551 176.486 174.900 0.059 0.000 1.119 68 G CA 1.129 46.261 45.100 0.053 0.000 0.751 68 G HN 0.685 nan 8.290 nan 0.000 0.574 69 A N -0.703 122.169 122.820 0.087 0.000 2.216 69 A HA 0.337 4.657 4.320 0.000 0.000 0.214 69 A C 0.722 178.376 177.584 0.118 0.000 1.160 69 A CA 0.588 52.690 52.037 0.108 0.000 0.725 69 A CB 0.032 19.120 19.000 0.147 0.000 0.784 69 A HN 0.239 nan 8.150 nan 0.000 0.472 70 L N 0.498 121.775 121.223 0.091 0.000 2.502 70 L HA 0.312 4.652 4.340 0.000 0.000 0.247 70 L C -1.768 175.113 176.870 0.019 0.000 1.180 70 L CA -1.802 53.065 54.840 0.045 0.000 0.956 70 L CB 1.120 43.193 42.059 0.024 0.000 1.282 70 L HN 0.060 nan 8.230 nan 0.000 0.470 71 P HA -0.064 nan 4.420 nan 0.000 0.226 71 P C 0.327 177.614 177.300 -0.023 0.000 1.153 71 P CA 0.886 63.984 63.100 -0.004 0.000 0.777 71 P CB 0.590 32.289 31.700 -0.002 0.000 0.794 72 D N -0.464 119.923 120.400 -0.022 0.000 2.340 72 D HA 0.031 4.671 4.640 0.000 0.000 0.220 72 D C 0.466 176.742 176.300 -0.040 0.000 1.039 72 D CA 0.141 54.120 54.000 -0.034 0.000 0.866 72 D CB 0.208 40.992 40.800 -0.027 0.000 0.913 72 D HN 0.044 nan 8.370 nan 0.000 0.523 73 V N 2.090 121.984 119.914 -0.033 0.000 2.485 73 V HA -0.024 4.096 4.120 0.000 0.000 0.287 73 V C 0.839 176.901 176.094 -0.052 0.000 1.022 73 V CA 0.112 62.396 62.300 -0.027 0.000 1.067 73 V CB 0.708 32.525 31.823 -0.010 0.000 0.967 73 V HN -0.036 nan 8.190 nan 0.000 0.479 74 E N 3.840 124.011 120.200 -0.049 0.000 2.313 74 E HA 0.388 4.738 4.350 0.000 0.000 0.272 74 E C -0.219 176.372 176.600 -0.014 0.000 1.038 74 E CA -0.624 55.683 56.400 -0.154 0.000 0.863 74 E CB 0.616 30.249 29.700 -0.112 0.000 1.060 74 E HN 0.573 nan 8.360 nan 0.000 0.402 75 F N 0.292 120.249 119.950 0.012 0.000 2.943 75 F HA -0.187 4.340 4.527 0.000 0.000 0.258 75 F C -1.723 174.092 175.800 0.025 0.000 0.995 75 F CA -0.500 57.511 58.000 0.017 0.000 0.896 75 F CB -1.364 37.643 39.000 0.012 0.000 0.821 75 F HN 0.340 nan 8.300 nan 0.000 0.828 76 P HA 0.255 nan 4.420 nan 0.000 0.271 76 P C 0.699 178.076 177.300 0.128 0.000 1.218 76 P CA 0.303 63.470 63.100 0.112 0.000 0.780 76 P CB 0.889 32.635 31.700 0.076 0.000 0.901 77 G N 0.600 109.479 108.800 0.131 0.000 2.616 77 G HA2 0.405 4.365 3.960 0.000 0.000 0.268 77 G HA3 0.405 4.365 3.960 0.000 0.000 0.268 77 G C 0.462 175.427 174.900 0.109 0.000 1.213 77 G CA -0.267 44.910 45.100 0.128 0.000 0.926 77 G HN 0.579 nan 8.290 nan 0.000 0.523 78 T N -1.390 113.220 114.554 0.092 0.000 3.252 78 T HA 0.226 4.576 4.350 0.000 0.000 0.286 78 T C 1.622 176.354 174.700 0.054 0.000 1.013 78 T CA -0.356 61.781 62.100 0.062 0.000 0.914 78 T CB 0.054 68.952 68.868 0.049 0.000 1.131 78 T HN 0.226 nan 8.240 nan 0.000 0.529 79 I N 1.896 122.519 120.570 0.089 0.000 2.226 79 I HA 0.191 4.361 4.170 0.000 0.000 0.245 79 I C 1.496 177.635 176.117 0.037 0.000 1.100 79 I CA 0.721 62.087 61.300 0.110 0.000 1.374 79 I CB -1.125 37.022 38.000 0.245 0.000 1.057 79 I HN 0.533 nan 8.210 nan 0.000 0.413 80 A N 0.201 122.989 122.820 -0.053 0.000 2.469 80 A HA 0.691 5.011 4.320 0.000 0.000 0.299 80 A C -2.528 174.904 177.584 -0.253 0.000 1.098 80 A CA -1.236 50.664 52.037 -0.229 0.000 0.737 80 A CB 0.887 19.576 19.000 -0.518 0.000 1.312 80 A HN -0.088 nan 8.150 nan 0.000 0.414 81 P HA 0.309 nan 4.420 nan 0.000 0.269 81 P C -2.513 174.731 177.300 -0.092 0.000 1.215 81 P CA -0.659 62.377 63.100 -0.106 0.000 0.780 81 P CB -0.417 31.250 31.700 -0.055 0.000 0.898 82 P HA 0.042 nan 4.420 nan 0.000 0.268 82 P C 0.636 178.012 177.300 0.126 0.000 1.208 82 P CA 0.302 63.450 63.100 0.080 0.000 0.777 82 P CB 0.314 32.054 31.700 0.066 0.000 0.875 83 L N 0.251 121.590 121.223 0.194 0.000 2.478 83 L HA -0.008 4.332 4.340 0.000 0.000 0.223 83 L C 0.162 177.109 176.870 0.127 0.000 1.140 83 L CA 0.512 55.474 54.840 0.204 0.000 0.842 83 L CB -0.720 41.467 42.059 0.214 0.000 0.953 83 L HN 0.385 nan 8.230 nan 0.000 0.452 84 D N 0.479 120.936 120.400 0.094 0.000 2.493 84 D HA 0.272 4.912 4.640 0.000 0.000 0.240 84 D C 1.206 177.536 176.300 0.049 0.000 1.142 84 D CA 1.208 55.239 54.000 0.053 0.000 0.872 84 D CB 0.580 41.406 40.800 0.044 0.000 1.173 84 D HN 0.235 nan 8.370 nan 0.000 0.467 85 G N 1.487 110.302 108.800 0.025 0.000 2.176 85 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 85 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 85 G C 1.224 176.160 174.900 0.060 0.000 0.979 85 G CA 0.416 45.531 45.100 0.025 0.000 0.641 85 G HN 0.696 nan 8.290 nan 0.000 0.530 86 A N 0.397 123.284 122.820 0.112 0.000 1.933 86 A HA 0.308 4.628 4.320 0.000 0.000 0.218 86 A C 2.725 180.445 177.584 0.227 0.000 1.175 86 A CA 2.260 54.444 52.037 0.245 0.000 0.628 86 A CB -0.875 18.269 19.000 0.240 0.000 0.814 86 A HN 1.625 nan 8.150 nan 0.000 0.444 87 G N -0.765 108.087 108.800 0.088 0.000 2.509 87 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 87 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 87 G C 0.980 175.901 174.900 0.035 0.000 1.124 87 G CA 1.063 46.194 45.100 0.051 0.000 0.776 87 G HN 0.488 nan 8.290 nan 0.000 0.547 88 D N 0.037 120.444 120.400 0.013 0.000 2.305 88 D HA 0.046 4.686 4.640 0.000 0.000 0.206 88 D C 2.520 178.772 176.300 -0.080 0.000 0.974 88 D CA 0.258 54.243 54.000 -0.026 0.000 0.871 88 D CB 0.076 40.855 40.800 -0.035 0.000 0.947 88 D HN 0.281 nan 8.370 nan 0.000 0.516 89 R N -0.918 119.509 120.500 -0.122 0.000 2.223 89 R HA 0.087 4.427 4.340 0.000 0.000 0.198 89 R C 0.051 175.950 176.300 -0.669 0.000 0.984 89 R CA 0.433 56.269 56.100 -0.441 0.000 1.018 89 R CB 0.463 30.430 30.300 -0.555 0.000 0.945 89 R HN 0.094 nan 8.270 nan 0.000 0.479 90 W N 0.136 121.454 121.300 0.031 0.000 3.032 90 W HA 0.230 4.890 4.660 0.000 0.000 0.335 90 W C 0.054 176.582 176.519 0.016 0.000 1.154 90 W CA -1.016 56.348 57.345 0.032 0.000 1.204 90 W CB 0.889 30.381 29.460 0.052 0.000 1.416 90 W HN -0.183 nan 8.180 nan 0.000 0.521 91 T N -2.570 112.140 114.554 0.261 0.000 2.726 91 T HA 0.076 4.426 4.350 0.000 0.000 0.294 91 T C 0.999 175.781 174.700 0.135 0.000 1.013 91 T CA -0.003 62.185 62.100 0.147 0.000 0.996 91 T CB 1.348 70.279 68.868 0.105 0.000 1.016 91 T HN 0.700 nan 8.240 nan 0.000 0.529 92 E N 0.473 120.718 120.200 0.076 0.000 2.085 92 E HA -0.184 4.166 4.350 0.000 0.000 0.194 92 E C 2.299 178.919 176.600 0.033 0.000 0.994 92 E CA 1.223 57.650 56.400 0.046 0.000 0.801 92 E CB -0.625 29.089 29.700 0.023 0.000 0.743 92 E HN 0.795 nan 8.360 nan 0.000 0.453 93 A N 0.667 123.508 122.820 0.035 0.000 1.933 93 A HA -0.230 4.090 4.320 0.000 0.000 0.218 93 A C 2.077 179.677 177.584 0.026 0.000 1.175 93 A CA 1.609 53.657 52.037 0.017 0.000 0.628 93 A CB -0.504 18.506 19.000 0.017 0.000 0.814 93 A HN 0.351 nan 8.150 nan 0.000 0.444 94 Q N -0.416 119.428 119.800 0.073 0.000 2.084 94 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 94 Q C 2.054 178.016 176.000 -0.062 0.000 0.978 94 Q CA 1.521 57.363 55.803 0.064 0.000 0.844 94 Q CB -0.342 28.561 28.738 0.275 0.000 0.898 94 Q HN 0.685 nan 8.270 nan 0.000 0.426 95 L N 0.137 121.347 121.223 -0.022 0.000 2.093 95 L HA -0.179 4.161 4.340 0.000 0.000 0.208 95 L C 2.641 179.477 176.870 -0.057 0.000 1.085 95 L CA 1.126 55.917 54.840 -0.082 0.000 0.755 95 L CB -0.424 41.632 42.059 -0.005 0.000 0.904 95 L HN 0.188 nan 8.230 nan 0.000 0.435 96 R N 0.457 120.939 120.500 -0.030 0.000 2.091 96 R HA -0.157 4.183 4.340 0.000 0.000 0.238 96 R C 2.247 178.549 176.300 0.002 0.000 1.136 96 R CA 1.673 57.753 56.100 -0.033 0.000 0.959 96 R CB -0.535 29.734 30.300 -0.051 0.000 0.856 96 R HN 0.372 nan 8.270 nan 0.000 0.437 97 G N 0.809 109.622 108.800 0.022 0.000 2.408 97 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 97 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 97 G C 1.482 176.465 174.900 0.139 0.000 1.150 97 G CA 0.771 45.962 45.100 0.151 0.000 0.776 97 G HN 0.290 nan 8.290 nan 0.000 0.542 98 I N 0.309 120.875 120.570 -0.007 0.000 2.252 98 I HA -0.133 4.037 4.170 0.000 0.000 0.245 98 I C 2.734 178.903 176.117 0.088 0.000 1.102 98 I CA 0.480 61.772 61.300 -0.014 0.000 1.385 98 I CB -0.113 37.779 38.000 -0.180 0.000 1.064 98 I HN 0.028 nan 8.210 nan 0.000 0.414 99 V N 0.877 120.828 119.914 0.062 0.000 2.358 99 V HA -0.240 3.880 4.120 0.000 0.000 0.246 99 V C 2.650 178.882 176.094 0.229 0.000 1.047 99 V CA 1.931 64.291 62.300 0.100 0.000 1.035 99 V CB -0.993 30.819 31.823 -0.019 0.000 0.658 99 V HN 0.467 nan 8.190 nan 0.000 0.452 100 A N -0.238 122.703 122.820 0.201 0.000 1.873 100 A HA -0.088 4.232 4.320 0.000 0.000 0.215 100 A C 1.397 179.188 177.584 0.345 0.000 1.186 100 A CA 1.841 54.060 52.037 0.303 0.000 0.616 100 A CB -0.211 18.954 19.000 0.275 0.000 0.823 100 A HN 0.549 nan 8.150 nan 0.000 0.442 101 N N -2.158 116.707 118.700 0.276 0.000 2.793 101 N HA 0.389 5.129 4.740 0.000 0.000 0.251 101 N C 0.183 175.711 175.510 0.031 0.000 1.308 101 N CA 0.408 53.518 53.050 0.100 0.000 0.781 101 N CB 0.927 39.373 38.487 -0.069 0.000 1.439 101 N HN 0.128 nan 8.380 nan 0.000 0.562 102 A N 2.666 125.546 122.820 0.101 0.000 2.024 102 A HA -0.143 4.177 4.320 0.000 0.000 0.220 102 A C 1.775 179.435 177.584 0.126 0.000 1.164 102 A CA 1.356 53.485 52.037 0.154 0.000 0.643 102 A CB -0.135 19.006 19.000 0.236 0.000 0.806 102 A HN 0.652 nan 8.150 nan 0.000 0.451 103 K N -0.848 119.578 120.400 0.043 0.000 2.360 103 K HA -0.015 4.305 4.320 0.000 0.000 0.201 103 K C 1.474 178.035 176.600 -0.065 0.000 1.046 103 K CA 1.060 57.357 56.287 0.017 0.000 0.945 103 K CB -0.112 32.382 32.500 -0.011 0.000 0.750 103 K HN 0.370 nan 8.250 nan 0.000 0.464 104 M N -0.265 119.233 119.600 -0.169 0.000 2.558 104 M HA 0.005 4.485 4.480 0.000 0.000 0.255 104 M C 1.318 177.519 176.300 -0.164 0.000 1.113 104 M CA 1.260 56.424 55.300 -0.228 0.000 1.097 104 M CB -0.169 32.137 32.600 -0.491 0.000 1.426 104 M HN 0.003 nan 8.290 nan 0.000 0.488 105 T N -0.973 113.452 114.554 -0.216 0.000 3.056 105 T HA 0.199 4.549 4.350 0.000 0.000 0.241 105 T C -0.002 174.382 174.700 -0.526 0.000 1.006 105 T CA 0.372 62.202 62.100 -0.450 0.000 1.115 105 T CB 0.257 68.672 68.868 -0.754 0.000 0.939 105 T HN 0.135 nan 8.240 nan 0.000 0.462 106 F N 2.379 122.336 119.950 0.012 0.000 2.443 106 F HA 0.424 4.951 4.527 0.000 0.000 0.369 106 F C 0.146 175.961 175.800 0.025 0.000 1.090 106 F CA -1.307 56.715 58.000 0.037 0.000 1.129 106 F CB 0.673 39.703 39.000 0.051 0.000 1.367 106 F HN -0.037 nan 8.300 nan 0.000 0.465 107 E N 1.898 122.184 120.200 0.144 0.000 2.558 107 E HA 0.262 4.612 4.350 0.000 0.000 0.255 107 E C 1.290 177.952 176.600 0.103 0.000 0.968 107 E CA 1.150 57.602 56.400 0.086 0.000 0.939 107 E CB 0.427 30.160 29.700 0.054 0.000 0.921 107 E HN 0.940 nan 8.360 nan 0.000 0.477 108 G N 3.329 112.179 108.800 0.083 0.000 2.155 108 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 108 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 108 G C 0.430 175.396 174.900 0.110 0.000 0.983 108 G CA 0.530 45.679 45.100 0.082 0.000 0.676 108 G HN 0.708 nan 8.290 nan 0.000 0.528 109 T N -0.971 113.665 114.554 0.136 0.000 2.932 109 T HA 0.309 4.659 4.350 0.000 0.000 0.312 109 T C 1.358 176.164 174.700 0.177 0.000 1.071 109 T CA 0.518 62.707 62.100 0.148 0.000 1.128 109 T CB 0.217 69.176 68.868 0.152 0.000 0.984 109 T HN 0.687 nan 8.240 nan 0.000 0.549 110 F N 4.042 124.002 119.950 0.016 0.000 2.234 110 F HA 0.162 4.689 4.527 0.000 0.000 0.299 110 F C 1.274 177.087 175.800 0.022 0.000 1.087 110 F CA 0.651 58.660 58.000 0.015 0.000 1.340 110 F CB -0.533 38.473 39.000 0.010 0.000 1.031 110 F HN 0.640 nan 8.300 nan 0.000 0.500 111 M N 3.595 123.168 119.600 -0.046 0.000 2.284 111 M HA 0.117 4.597 4.480 0.000 0.000 0.351 111 M C -2.243 173.974 176.300 -0.138 0.000 1.443 111 M CA -1.505 53.730 55.300 -0.109 0.000 1.031 111 M CB 0.256 32.888 32.600 0.053 0.000 1.893 111 M HN -0.137 nan 8.290 nan 0.000 0.456 112 P HA 0.220 nan 4.420 nan 0.000 0.276 112 P C -1.504 175.569 177.300 -0.379 0.000 1.244 112 P CA -0.493 62.395 63.100 -0.353 0.000 0.801 112 P CB 0.633 32.017 31.700 -0.527 0.000 1.006 113 A N 1.713 124.394 122.820 -0.231 0.000 2.354 113 A HA 0.291 4.611 4.320 0.000 0.000 0.281 113 A C 0.390 177.866 177.584 -0.180 0.000 1.174 113 A CA -0.344 51.639 52.037 -0.089 0.000 0.828 113 A CB -0.909 18.109 19.000 0.030 0.000 1.099 113 A HN 0.457 nan 8.150 nan 0.000 0.516 114 F N 0.780 120.794 119.950 0.107 0.000 2.789 114 F HA 0.104 4.631 4.527 0.000 0.000 0.300 114 F C 0.458 176.397 175.800 0.231 0.000 1.132 114 F CA 0.780 58.851 58.000 0.118 0.000 1.404 114 F CB 0.257 39.302 39.000 0.076 0.000 1.114 114 F HN 0.672 nan 8.300 nan 0.000 0.584 115 Y N 1.344 121.760 120.300 0.194 0.000 2.477 115 Y HA 0.407 4.957 4.550 0.000 0.000 0.340 115 Y C -0.482 175.500 175.900 0.137 0.000 0.987 115 Y CA -1.211 56.982 58.100 0.155 0.000 1.127 115 Y CB -0.063 38.489 38.460 0.153 0.000 1.139 115 Y HN -0.200 nan 8.280 nan 0.000 0.637 116 K N 1.027 121.470 120.400 0.070 0.000 2.501 116 K HA 0.559 4.879 4.320 0.000 0.000 0.252 116 K C -0.356 176.323 176.600 0.132 0.000 0.934 116 K CA -0.360 55.962 56.287 0.058 0.000 0.797 116 K CB 1.698 34.279 32.500 0.135 0.000 1.270 116 K HN 0.120 nan 8.250 nan 0.000 0.431 117 V N -1.190 118.728 119.914 0.006 0.000 3.451 117 V HA 0.333 4.453 4.120 0.000 0.000 0.288 117 V C -0.390 175.697 176.094 -0.011 0.000 1.502 117 V CA 0.286 62.626 62.300 0.067 0.000 1.026 117 V CB 0.161 31.958 31.823 -0.043 0.000 0.840 117 V HN 0.829 nan 8.190 nan 0.000 0.437 118 D N -1.084 119.084 120.400 -0.387 0.000 2.677 118 D HA 0.508 5.148 4.640 0.000 0.000 0.298 118 D C 0.719 176.470 176.300 -0.915 0.000 1.250 118 D CA 0.003 53.685 54.000 -0.530 0.000 0.888 118 D CB 0.912 41.573 40.800 -0.232 0.000 1.397 118 D HN 1.063 nan 8.370 nan 0.000 0.461 119 G N -0.782 107.672 108.800 -0.577 0.000 2.160 119 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 119 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 119 G C -0.378 174.258 174.900 -0.439 0.000 1.022 119 G CA 0.222 45.055 45.100 -0.446 0.000 0.741 119 G HN 0.371 nan 8.290 nan 0.000 0.508 120 F N -0.932 118.993 119.950 -0.041 0.000 2.403 120 F HA 0.642 5.169 4.527 0.000 0.000 0.326 120 F C 0.813 176.593 175.800 -0.033 0.000 1.081 120 F CA -1.397 56.578 58.000 -0.042 0.000 1.041 120 F CB 1.718 40.686 39.000 -0.053 0.000 1.234 120 F HN -0.048 nan 8.300 nan 0.000 0.503 121 V N 1.902 121.931 119.914 0.192 0.000 2.370 121 V HA 0.347 4.467 4.120 0.000 0.000 0.279 121 V C -0.060 176.076 176.094 0.070 0.000 1.029 121 V CA -1.105 61.251 62.300 0.093 0.000 0.870 121 V CB 0.921 32.781 31.823 0.062 0.000 0.984 121 V HN 0.712 nan 8.190 nan 0.000 0.451 122 R N 2.491 123.021 120.500 0.050 0.000 3.205 122 R HA -0.117 4.223 4.340 0.000 0.000 0.249 122 R C -2.235 174.073 176.300 0.013 0.000 0.937 122 R CA -0.035 56.080 56.100 0.025 0.000 0.641 122 R CB -1.478 28.827 30.300 0.009 0.000 1.114 122 R HN 0.613 nan 8.270 nan 0.000 0.451 123 P HA 0.062 nan 4.420 nan 0.000 0.265 123 P C 0.474 177.747 177.300 -0.044 0.000 1.193 123 P CA 0.369 63.481 63.100 0.019 0.000 0.765 123 P CB 0.908 32.686 31.700 0.131 0.000 0.823 124 G N 1.086 109.814 108.800 -0.119 0.000 2.471 124 G HA2 0.349 4.309 3.960 0.000 0.000 0.332 124 G HA3 0.349 4.309 3.960 0.000 0.000 0.332 124 G C -1.115 173.706 174.900 -0.131 0.000 1.176 124 G CA -0.375 44.653 45.100 -0.121 0.000 0.949 124 G HN 0.458 nan 8.290 nan 0.000 0.488 125 D N 0.139 120.479 120.400 -0.100 0.000 2.479 125 D HA 0.469 5.109 4.640 0.000 0.000 0.218 125 D C 1.282 177.510 176.300 -0.119 0.000 1.131 125 D CA 0.952 54.899 54.000 -0.088 0.000 0.916 125 D CB 0.131 40.905 40.800 -0.044 0.000 1.022 125 D HN 0.877 nan 8.370 nan 0.000 0.515 126 G N 3.312 111.991 108.800 -0.201 0.000 2.611 126 G HA2 -0.337 3.623 3.960 0.000 0.000 0.301 126 G HA3 -0.337 3.623 3.960 0.000 0.000 0.301 126 G C 0.546 175.164 174.900 -0.468 0.000 1.233 126 G CA 0.454 45.367 45.100 -0.311 0.000 0.993 126 G HN 0.498 nan 8.290 nan 0.000 0.553 127 F N 2.119 122.051 119.950 -0.031 0.000 2.684 127 F HA 0.348 4.875 4.527 0.000 0.000 0.298 127 F C 2.396 178.183 175.800 -0.022 0.000 1.120 127 F CA 0.750 58.732 58.000 -0.030 0.000 1.332 127 F CB 0.789 39.775 39.000 -0.024 0.000 0.986 127 F HN 0.445 nan 8.300 nan 0.000 0.524 128 S N -0.373 115.375 115.700 0.080 0.000 2.423 128 S HA 0.055 4.525 4.470 0.000 0.000 0.231 128 S C 2.119 176.740 174.600 0.036 0.000 1.014 128 S CA 0.949 59.180 58.200 0.051 0.000 0.965 128 S CB -0.435 62.778 63.200 0.020 0.000 0.785 128 S HN 0.597 nan 8.310 nan 0.000 0.495 129 G N 0.904 109.716 108.800 0.020 0.000 2.179 129 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 129 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 129 G C 0.040 174.938 174.900 -0.003 0.000 0.977 129 G CA 0.474 45.580 45.100 0.010 0.000 0.641 129 G HN 0.564 nan 8.290 nan 0.000 0.533 130 K N 0.533 120.928 120.400 -0.008 0.000 2.087 130 K HA 0.742 5.062 4.320 0.000 0.000 0.255 130 K C 0.677 177.265 176.600 -0.020 0.000 0.988 130 K CA -0.019 56.262 56.287 -0.010 0.000 0.915 130 K CB 1.147 33.643 32.500 -0.006 0.000 1.043 130 K HN 0.723 nan 8.250 nan 0.000 0.457 131 A N 1.006 123.818 122.820 -0.013 0.000 2.520 131 A HA 0.380 4.700 4.320 0.000 0.000 0.245 131 A C 0.550 178.124 177.584 -0.017 0.000 1.072 131 A CA 0.372 52.401 52.037 -0.013 0.000 0.761 131 A CB -0.289 18.708 19.000 -0.005 0.000 1.004 131 A HN 0.641 nan 8.150 nan 0.000 0.499 132 G N 0.887 109.674 108.800 -0.021 0.000 2.379 132 G HA2 0.607 4.567 3.960 0.000 0.000 0.327 132 G HA3 0.607 4.567 3.960 0.000 0.000 0.327 132 G C 0.015 174.916 174.900 0.002 0.000 1.145 132 G CA 0.125 45.214 45.100 -0.018 0.000 0.905 132 G HN 1.386 nan 8.290 nan 0.000 0.466 133 A N 2.674 125.495 122.820 0.002 0.000 2.354 133 A HA 0.478 4.798 4.320 0.000 0.000 0.281 133 A C 0.504 178.097 177.584 0.015 0.000 1.174 133 A CA -0.327 51.715 52.037 0.007 0.000 0.828 133 A CB 0.174 19.174 19.000 0.001 0.000 1.099 133 A HN 0.700 nan 8.150 nan 0.000 0.516 134 E N 2.931 123.144 120.200 0.023 0.000 2.383 134 E HA 0.260 4.610 4.350 0.000 0.000 0.264 134 E C -1.929 174.669 176.600 -0.003 0.000 1.050 134 E CA -1.325 55.088 56.400 0.022 0.000 0.896 134 E CB 0.391 30.100 29.700 0.015 0.000 0.982 134 E HN 0.563 nan 8.360 nan 0.000 0.424 135 P HA 0.068 nan 4.420 nan 0.000 0.271 135 P C -0.536 176.771 177.300 0.011 0.000 1.220 135 P CA 0.109 63.204 63.100 -0.008 0.000 0.768 135 P CB 0.534 32.216 31.700 -0.031 0.000 0.848 136 L N 1.752 123.003 121.223 0.047 0.000 2.466 136 L HA 0.358 4.698 4.340 0.000 0.000 0.257 136 L C 1.171 178.048 176.870 0.012 0.000 1.189 136 L CA -0.958 53.903 54.840 0.035 0.000 0.813 136 L CB 0.112 42.212 42.059 0.067 0.000 1.118 136 L HN 0.437 nan 8.230 nan 0.000 0.471 137 A N 2.687 125.506 122.820 -0.002 0.000 2.511 137 A HA 0.328 4.648 4.320 0.000 0.000 0.242 137 A C -2.055 175.534 177.584 0.007 0.000 1.069 137 A CA -0.890 51.148 52.037 0.001 0.000 0.763 137 A CB -0.727 18.277 19.000 0.006 0.000 1.001 137 A HN 0.480 nan 8.150 nan 0.000 0.498 138 P HA 0.174 nan 4.420 nan 0.000 0.272 138 P C 0.748 178.106 177.300 0.096 0.000 1.230 138 P CA -0.288 62.842 63.100 0.049 0.000 0.788 138 P CB 0.557 32.280 31.700 0.037 0.000 0.949 139 I N 0.036 120.674 120.570 0.114 0.000 2.226 139 I HA -0.160 4.010 4.170 0.000 0.000 0.245 139 I C 1.167 177.412 176.117 0.213 0.000 1.100 139 I CA 1.429 62.813 61.300 0.141 0.000 1.374 139 I CB -0.321 37.763 38.000 0.140 0.000 1.057 139 I HN 0.194 nan 8.210 nan 0.000 0.413 140 L N 0.944 122.337 121.223 0.283 0.000 2.334 140 L HA 0.282 4.622 4.340 0.000 0.000 0.276 140 L C -0.326 176.695 176.870 0.251 0.000 1.014 140 L CA -0.958 54.009 54.840 0.212 0.000 0.815 140 L CB 1.447 43.600 42.059 0.156 0.000 1.268 140 L HN 0.212 nan 8.230 nan 0.000 0.428 141 N N 1.394 120.194 118.700 0.167 0.000 2.408 141 N HA 0.229 4.969 4.740 0.000 0.000 0.260 141 N C 0.677 176.229 175.510 0.071 0.000 1.242 141 N CA 0.040 53.207 53.050 0.195 0.000 0.959 141 N CB 0.819 39.379 38.487 0.121 0.000 1.201 141 N HN 0.638 nan 8.380 nan 0.000 0.511 142 A N -0.309 122.532 122.820 0.035 0.000 1.908 142 A HA -0.255 4.065 4.320 0.000 0.000 0.218 142 A C 2.056 179.546 177.584 -0.157 0.000 1.181 142 A CA 1.989 53.878 52.037 -0.246 0.000 0.627 142 A CB -1.104 17.821 19.000 -0.125 0.000 0.818 142 A HN 0.789 nan 8.150 nan 0.000 0.445 143 Q N -0.292 119.470 119.800 -0.063 0.000 2.167 143 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 143 Q C 2.098 178.065 176.000 -0.055 0.000 0.970 143 Q CA 1.945 57.717 55.803 -0.051 0.000 0.855 143 Q CB -0.391 28.333 28.738 -0.023 0.000 0.911 143 Q HN 0.769 nan 8.270 nan 0.000 0.438 144 Q N -0.394 119.379 119.800 -0.045 0.000 2.050 144 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 144 Q C 1.987 177.939 176.000 -0.080 0.000 0.980 144 Q CA 1.515 57.288 55.803 -0.049 0.000 0.840 144 Q CB -0.156 28.567 28.738 -0.025 0.000 0.898 144 Q HN 0.440 nan 8.270 nan 0.000 0.424 145 I N 1.096 121.601 120.570 -0.108 0.000 2.163 145 I HA -0.269 3.901 4.170 0.000 0.000 0.243 145 I C 2.123 178.176 176.117 -0.107 0.000 1.085 145 I CA 1.307 62.527 61.300 -0.133 0.000 1.347 145 I CB -0.813 37.053 38.000 -0.223 0.000 1.044 145 I HN 0.281 nan 8.210 nan 0.000 0.408 146 E N 0.888 121.026 120.200 -0.105 0.000 2.110 146 E HA -0.208 4.142 4.350 0.000 0.000 0.193 146 E C 1.747 178.324 176.600 -0.038 0.000 0.988 146 E CA 1.159 57.517 56.400 -0.070 0.000 0.804 146 E CB -0.323 29.338 29.700 -0.065 0.000 0.745 146 E HN 0.507 nan 8.360 nan 0.000 0.458 147 D N 0.214 120.591 120.400 -0.038 0.000 2.144 147 D HA -0.093 4.547 4.640 0.000 0.000 0.200 147 D C 2.119 178.422 176.300 0.006 0.000 0.978 147 D CA 0.538 54.529 54.000 -0.016 0.000 0.833 147 D CB -0.116 40.667 40.800 -0.029 0.000 0.961 147 D HN 0.013 nan 8.370 nan 0.000 0.470 148 V N 0.600 120.500 119.914 -0.024 0.000 2.307 148 V HA -0.181 3.939 4.120 0.000 0.000 0.245 148 V C 2.650 178.765 176.094 0.036 0.000 1.045 148 V CA 0.915 63.210 62.300 -0.009 0.000 1.024 148 V CB -0.353 31.415 31.823 -0.092 0.000 0.651 148 V HN 0.048 nan 8.190 nan 0.000 0.449 149 V N 0.398 120.310 119.914 -0.003 0.000 2.332 149 V HA -0.289 3.831 4.120 0.000 0.000 0.248 149 V C 2.724 178.833 176.094 0.024 0.000 1.055 149 V CA 2.070 64.371 62.300 0.002 0.000 1.038 149 V CB -1.128 30.682 31.823 -0.021 0.000 0.651 149 V HN 0.569 nan 8.190 nan 0.000 0.450 150 A N -0.626 122.215 122.820 0.034 0.000 1.908 150 A HA -0.270 4.050 4.320 0.000 0.000 0.218 150 A C 2.110 179.741 177.584 0.079 0.000 1.181 150 A CA 2.202 54.266 52.037 0.046 0.000 0.627 150 A CB -0.699 18.329 19.000 0.046 0.000 0.818 150 A HN 0.543 nan 8.150 nan 0.000 0.445 151 F N 0.417 120.355 119.950 -0.021 0.000 2.163 151 F HA -0.044 4.483 4.527 0.000 0.000 0.297 151 F C 1.895 177.694 175.800 -0.001 0.000 1.094 151 F CA 1.338 59.330 58.000 -0.015 0.000 1.290 151 F CB -0.317 38.667 39.000 -0.026 0.000 1.017 151 F HN 0.129 nan 8.300 nan 0.000 0.483 152 L N -0.628 120.561 121.223 -0.057 0.000 2.042 152 L HA -0.249 4.091 4.340 0.000 0.000 0.210 152 L C 2.383 179.181 176.870 -0.119 0.000 1.076 152 L CA 1.079 55.856 54.840 -0.105 0.000 0.749 152 L CB -0.963 41.102 42.059 0.010 0.000 0.893 152 L HN -0.009 nan 8.230 nan 0.000 0.432 153 V N 0.014 119.886 119.914 -0.070 0.000 2.469 153 V HA -0.280 3.840 4.120 0.000 0.000 0.251 153 V C 2.616 178.653 176.094 -0.095 0.000 1.064 153 V CA 2.306 64.580 62.300 -0.045 0.000 1.066 153 V CB -0.929 30.884 31.823 -0.016 0.000 0.667 153 V HN 0.708 nan 8.190 nan 0.000 0.461 154 T N -2.499 111.944 114.554 -0.186 0.000 3.113 154 T HA 0.085 4.435 4.350 0.000 0.000 0.256 154 T C 0.823 175.377 174.700 -0.242 0.000 1.131 154 T CA 0.213 62.192 62.100 -0.202 0.000 1.074 154 T CB -0.421 68.314 68.868 -0.221 0.000 0.944 154 T HN 0.346 nan 8.240 nan 0.000 0.516 155 L N 1.973 123.024 121.223 -0.288 0.000 2.382 155 L HA 0.329 4.669 4.340 0.000 0.000 0.259 155 L C 0.134 176.950 176.870 -0.089 0.000 1.291 155 L CA -0.008 54.705 54.840 -0.211 0.000 1.176 155 L CB -0.332 41.607 42.059 -0.201 0.000 1.373 155 L HN 0.126 nan 8.230 nan 0.000 0.426 156 K N 2.770 123.125 120.400 -0.074 0.000 2.270 156 K HA 0.731 5.051 4.320 0.000 0.000 0.255 156 K C -0.647 175.935 176.600 -0.030 0.000 0.936 156 K CA -0.696 55.567 56.287 -0.041 0.000 0.809 156 K CB 2.336 34.813 32.500 -0.038 0.000 1.131 156 K HN 0.277 nan 8.250 nan 0.000 0.427 157 E N 0.000 120.188 120.200 -0.020 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 157 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440