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 3gmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE YTGFTPERYN KIQFGMDRTL VWQLAGADQS cSDQVERIIc YNNPDHYGPQ DATA SEQUENCE GHFFFNAADK LIHKRQMELF PAPKPTMRLA TYNKTQTGMT EAQFWAAVPS DATA SEQUENCE DTcSALAEQY PNWPATNGNL REYVcPSKAE RFAPSAYFTF TDGKLTSRSQ DATA SEQUENCE SQLP 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.902 175.900 0.004 0.000 1.272 1 Y CA 0.000 58.088 58.100 -0.021 0.000 1.940 1 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 2 T N -0.326 114.359 114.554 0.218 0.000 2.775 2 T HA 0.524 4.883 4.350 0.014 0.000 0.320 2 T C 0.227 175.012 174.700 0.143 0.000 1.597 2 T CA 0.319 62.509 62.100 0.150 0.000 1.022 2 T CB 1.251 70.168 68.868 0.082 0.000 1.485 2 T HN 1.722 nan 8.240 nan 0.000 0.494 3 G N 1.349 110.222 108.800 0.122 0.000 2.195 3 G HA2 -0.158 3.811 3.960 0.014 0.000 0.224 3 G HA3 -0.158 3.811 3.960 0.014 0.000 0.224 3 G C -0.017 174.948 174.900 0.108 0.000 0.990 3 G CA 0.024 45.175 45.100 0.086 0.000 0.639 3 G HN 0.867 nan 8.290 nan 0.000 0.514 4 F N 3.460 123.415 119.950 0.009 0.000 2.518 4 F HA 0.539 5.076 4.527 0.018 0.000 0.359 4 F C 1.030 176.824 175.800 -0.010 0.000 1.118 4 F CA 0.874 58.875 58.000 0.002 0.000 1.287 4 F CB 1.027 40.029 39.000 0.003 0.000 1.132 4 F HN 0.378 nan 8.300 nan 0.000 0.587 5 T N 2.991 117.099 114.554 -0.744 0.000 2.901 5 T HA 0.444 4.802 4.350 0.014 0.000 0.293 5 T C -2.365 171.970 174.700 -0.608 0.000 1.084 5 T CA -1.904 59.901 62.100 -0.491 0.000 1.008 5 T CB 1.880 70.569 68.868 -0.298 0.000 1.170 5 T HN 0.230 nan 8.240 nan 0.000 0.509 6 P HA -0.120 nan 4.420 nan 0.000 0.216 6 P C 1.506 178.789 177.300 -0.028 0.000 1.150 6 P CA 0.835 63.721 63.100 -0.357 0.000 0.843 6 P CB 0.151 31.499 31.700 -0.587 0.000 0.787 7 E N 0.228 120.371 120.200 -0.095 0.000 2.110 7 E HA -0.196 4.162 4.350 0.014 0.000 0.193 7 E C 1.993 178.561 176.600 -0.054 0.000 0.988 7 E CA 1.215 57.598 56.400 -0.028 0.000 0.804 7 E CB -0.177 29.493 29.700 -0.050 0.000 0.745 7 E HN 0.186 nan 8.360 nan 0.000 0.458 8 R N -0.816 119.565 120.500 -0.198 0.000 2.075 8 R HA -0.147 4.201 4.340 0.014 0.000 0.232 8 R C 2.445 178.732 176.300 -0.022 0.000 1.126 8 R CA 1.394 57.386 56.100 -0.180 0.000 0.963 8 R CB -0.567 29.526 30.300 -0.344 0.000 0.858 8 R HN 0.240 nan 8.270 nan 0.000 0.435 9 Y N 2.077 122.277 120.300 -0.167 0.000 2.165 9 Y HA -0.262 4.294 4.550 0.010 0.000 0.286 9 Y C 2.167 178.173 175.900 0.177 0.000 1.155 9 Y CA 1.717 59.968 58.100 0.252 0.000 1.164 9 Y CB -0.303 38.378 38.460 0.368 0.000 0.978 9 Y HN 0.085 nan 8.280 nan 0.000 0.513 10 N N 0.165 119.035 118.700 0.284 0.000 2.396 10 N HA -0.156 4.592 4.740 0.014 0.000 0.180 10 N C 1.484 177.003 175.510 0.014 0.000 1.028 10 N CA 0.788 53.924 53.050 0.144 0.000 0.893 10 N CB -0.061 38.539 38.487 0.189 0.000 0.967 10 N HN 0.437 nan 8.380 nan 0.000 0.440 11 K N 0.168 120.565 120.400 -0.004 0.000 2.288 11 K HA 0.087 4.415 4.320 0.014 0.000 0.201 11 K C 0.448 176.985 176.600 -0.106 0.000 1.048 11 K CA 0.378 56.638 56.287 -0.044 0.000 0.956 11 K CB 0.343 32.820 32.500 -0.038 0.000 0.746 11 K HN 0.204 nan 8.250 nan 0.000 0.461 12 I N 2.424 122.892 120.570 -0.169 0.000 2.371 12 I HA 0.010 4.188 4.170 0.014 0.000 0.290 12 I C -0.035 175.856 176.117 -0.377 0.000 1.028 12 I CA -0.180 60.942 61.300 -0.297 0.000 1.345 12 I CB 0.929 38.660 38.000 -0.448 0.000 1.407 12 I HN 0.019 nan 8.210 nan 0.000 0.501 13 Q N 5.555 125.141 119.800 -0.357 0.000 2.377 13 Q HA 0.471 4.820 4.340 0.014 0.000 0.271 13 Q C -0.727 174.965 176.000 -0.514 0.000 1.077 13 Q CA -0.958 54.610 55.803 -0.392 0.000 0.820 13 Q CB 2.170 30.806 28.738 -0.171 0.000 1.347 13 Q HN 0.318 nan 8.270 nan 0.000 0.444 14 F N 0.499 120.192 119.950 -0.428 0.000 2.595 14 F HA 0.221 4.755 4.527 0.011 0.000 0.359 14 F C 1.763 177.016 175.800 -0.913 0.000 1.147 14 F CA 1.956 59.447 58.000 -0.849 0.000 1.341 14 F CB 0.138 38.294 39.000 -1.406 0.000 1.104 14 F HN 0.849 nan 8.300 nan 0.000 0.603 15 G N 1.949 110.317 108.800 -0.720 0.000 2.234 15 G HA2 -0.324 3.644 3.960 0.014 0.000 0.260 15 G HA3 -0.324 3.644 3.960 0.014 0.000 0.260 15 G C 0.336 175.229 174.900 -0.011 0.000 0.987 15 G CA -0.043 44.911 45.100 -0.244 0.000 0.625 15 G HN 0.504 nan 8.290 nan 0.000 0.532 16 M N 1.688 121.250 119.600 -0.065 0.000 2.245 16 M HA 0.210 4.699 4.480 0.014 0.000 0.344 16 M C 0.173 176.537 176.300 0.107 0.000 1.170 16 M CA -0.085 55.220 55.300 0.009 0.000 1.135 16 M CB 0.216 32.788 32.600 -0.047 0.000 1.574 16 M HN 0.094 nan 8.290 nan 0.000 0.452 17 D N 1.996 122.447 120.400 0.085 0.000 2.423 17 D HA -0.017 4.631 4.640 0.014 0.000 0.238 17 D C 0.959 177.285 176.300 0.043 0.000 1.142 17 D CA 0.194 54.237 54.000 0.073 0.000 0.884 17 D CB 0.649 41.462 40.800 0.021 0.000 1.199 17 D HN 0.560 nan 8.370 nan 0.000 0.438 18 R N 0.835 121.242 120.500 -0.155 0.000 2.119 18 R HA -0.201 4.147 4.340 0.014 0.000 0.246 18 R C 1.952 178.111 176.300 -0.234 0.000 1.146 18 R CA 2.209 57.963 56.100 -0.576 0.000 0.962 18 R CB -0.325 29.401 30.300 -0.957 0.000 0.863 18 R HN 0.657 nan 8.270 nan 0.000 0.442 19 T N -0.518 113.948 114.554 -0.147 0.000 2.788 19 T HA -0.173 4.185 4.350 0.014 0.000 0.268 19 T C 1.842 176.573 174.700 0.052 0.000 1.044 19 T CA 1.186 63.258 62.100 -0.046 0.000 1.139 19 T CB -0.314 68.525 68.868 -0.048 0.000 0.867 19 T HN 0.226 nan 8.240 nan 0.000 0.454 20 L N 1.305 122.542 121.223 0.024 0.000 2.072 20 L HA 0.166 4.515 4.340 0.014 0.000 0.205 20 L C 2.603 179.484 176.870 0.019 0.000 1.079 20 L CA 1.156 56.011 54.840 0.026 0.000 0.752 20 L CB -0.779 41.286 42.059 0.010 0.000 0.906 20 L HN 0.156 nan 8.230 nan 0.000 0.436 21 V N -0.674 119.251 119.914 0.018 0.000 2.287 21 V HA -0.347 3.782 4.120 0.014 0.000 0.248 21 V C 2.253 178.354 176.094 0.012 0.000 1.053 21 V CA 2.341 64.613 62.300 -0.047 0.000 1.027 21 V CB -1.111 30.717 31.823 0.008 0.000 0.646 21 V HN 0.727 nan 8.190 nan 0.000 0.447 22 W N 0.735 121.962 121.300 -0.121 0.000 2.335 22 W HA -0.300 4.369 4.660 0.014 0.000 0.311 22 W C 2.529 179.016 176.519 -0.054 0.000 1.213 22 W CA 2.344 59.633 57.345 -0.094 0.000 1.274 22 W CB -0.176 29.220 29.460 -0.107 0.000 1.148 22 W HN 0.361 nan 8.180 nan 0.000 0.498 23 Q N 0.383 120.235 119.800 0.086 0.000 2.020 23 Q HA -0.233 4.116 4.340 0.014 0.000 0.202 23 Q C 2.500 178.463 176.000 -0.062 0.000 0.982 23 Q CA 2.131 57.926 55.803 -0.013 0.000 0.838 23 Q CB -0.632 28.131 28.738 0.043 0.000 0.899 23 Q HN 0.343 nan 8.270 nan 0.000 0.423 24 L N 0.142 121.340 121.223 -0.040 0.000 2.201 24 L HA -0.100 4.249 4.340 0.014 0.000 0.212 24 L C 2.401 179.265 176.870 -0.011 0.000 1.105 24 L CA 0.766 55.584 54.840 -0.037 0.000 0.775 24 L CB -0.419 41.610 42.059 -0.049 0.000 0.913 24 L HN 0.291 nan 8.230 nan 0.000 0.440 25 A N -0.636 122.173 122.820 -0.017 0.000 2.119 25 A HA 0.203 4.532 4.320 0.014 0.000 0.216 25 A C 1.813 179.437 177.584 0.067 0.000 1.152 25 A CA 1.101 53.221 52.037 0.139 0.000 0.708 25 A CB -0.256 18.748 19.000 0.006 0.000 0.805 25 A HN 0.520 nan 8.150 nan 0.000 0.460 26 G N -3.060 105.663 108.800 -0.128 0.000 2.192 26 G HA2 0.255 4.224 3.960 0.014 0.000 0.193 26 G HA3 0.255 4.224 3.960 0.014 0.000 0.193 26 G C 0.848 175.533 174.900 -0.357 0.000 0.999 26 G CA 0.777 45.783 45.100 -0.158 0.000 0.659 26 G HN 2.052 nan 8.290 nan 0.000 0.503 27 A N 0.189 122.545 122.820 -0.774 0.000 5.585 27 A HA -0.266 4.062 4.320 0.014 0.000 0.295 27 A C 1.334 178.406 177.584 -0.853 0.000 1.985 27 A CA 2.008 53.245 52.037 -1.333 0.000 0.716 27 A CB -1.337 17.285 19.000 -0.630 0.000 1.237 27 A HN 0.801 nan 8.150 nan 0.000 0.371 28 D N -0.618 119.618 120.400 -0.273 0.000 2.312 28 D HA -0.020 4.629 4.640 0.014 0.000 0.211 28 D C 1.824 178.195 176.300 0.119 0.000 0.964 28 D CA 1.543 55.575 54.000 0.053 0.000 0.877 28 D CB -0.132 40.796 40.800 0.212 0.000 0.924 28 D HN 0.522 nan 8.370 nan 0.000 0.515 29 Q N 0.146 119.959 119.800 0.021 0.000 2.167 29 Q HA -0.012 4.337 4.340 0.014 0.000 0.202 29 Q C 1.776 177.881 176.000 0.176 0.000 0.970 29 Q CA 0.995 56.845 55.803 0.078 0.000 0.855 29 Q CB 0.186 28.938 28.738 0.023 0.000 0.911 29 Q HN 0.048 nan 8.270 nan 0.000 0.438 30 S N -1.815 113.931 115.700 0.076 0.000 2.549 30 S HA 0.219 4.697 4.470 0.014 0.000 0.225 30 S C 0.053 174.571 174.600 -0.135 0.000 1.039 30 S CA -0.359 57.888 58.200 0.079 0.000 0.942 30 S CB 0.815 64.049 63.200 0.057 0.000 0.881 30 S HN 0.228 nan 8.310 nan 0.000 0.503 31 c N 1.047 119.433 118.600 -0.356 0.000 2.707 31 c HA 0.827 5.405 4.570 0.014 0.000 0.313 31 c C 0.176 174.022 174.090 -0.408 0.000 1.209 31 c CA -1.068 54.941 56.329 -0.532 0.000 1.635 31 c CB 1.548 43.674 42.510 -0.641 0.000 2.206 31 c HN 0.330 nan 8.230 nan 0.000 0.485 32 S N 0.892 116.412 115.700 -0.300 0.000 2.478 32 S HA 0.411 4.889 4.470 0.014 0.000 0.312 32 S C -1.189 173.479 174.600 0.114 0.000 1.094 32 S CA -0.186 58.007 58.200 -0.011 0.000 1.081 32 S CB 0.702 63.831 63.200 -0.118 0.000 1.007 32 S HN 0.812 nan 8.310 nan 0.000 0.475 33 D N 3.614 124.093 120.400 0.131 0.000 2.428 33 D HA 0.228 4.877 4.640 0.014 0.000 0.221 33 D C 0.398 176.646 176.300 -0.086 0.000 1.123 33 D CA -0.072 53.881 54.000 -0.079 0.000 0.869 33 D CB 1.052 41.593 40.800 -0.431 0.000 1.032 33 D HN 0.658 nan 8.370 nan 0.000 0.506 34 Q N 2.297 122.042 119.800 -0.093 0.000 2.280 34 Q HA 0.131 4.480 4.340 0.014 0.000 0.202 34 Q C 1.179 177.136 176.000 -0.070 0.000 0.903 34 Q CA -0.309 55.449 55.803 -0.074 0.000 0.948 34 Q CB 0.809 29.491 28.738 -0.094 0.000 1.058 34 Q HN 0.433 nan 8.270 nan 0.000 0.493 35 V N -0.178 119.683 119.914 -0.087 0.000 0.575 35 V HA -0.478 3.651 4.120 0.014 0.000 0.092 35 V C 1.884 177.964 176.094 -0.023 0.000 1.919 35 V CA 2.336 64.598 62.300 -0.064 0.000 3.435 35 V CB -1.174 30.623 31.823 -0.042 0.000 0.726 35 V HN 0.546 nan 8.190 nan 0.000 0.753 36 E N 2.373 122.566 120.200 -0.011 0.000 2.204 36 E HA -0.164 4.195 4.350 0.014 0.000 0.195 36 E C 0.911 177.484 176.600 -0.045 0.000 0.990 36 E CA 1.756 58.176 56.400 0.034 0.000 0.821 36 E CB 0.217 29.949 29.700 0.054 0.000 0.750 36 E HN 0.847 nan 8.360 nan 0.000 0.477 37 R N -1.343 119.035 120.500 -0.202 0.000 2.712 37 R HA 0.446 4.794 4.340 0.014 0.000 0.272 37 R C -1.071 175.070 176.300 -0.264 0.000 1.032 37 R CA -0.763 55.063 56.100 -0.456 0.000 0.874 37 R CB 0.394 29.986 30.300 -1.180 0.000 1.256 37 R HN -0.119 nan 8.270 nan 0.000 0.468 38 I N 2.052 122.522 120.570 -0.166 0.000 2.392 38 I HA 0.405 4.584 4.170 0.014 0.000 0.295 38 I C -0.192 175.727 176.117 -0.329 0.000 0.985 38 I CA -0.989 60.271 61.300 -0.066 0.000 1.221 38 I CB 1.662 39.822 38.000 0.266 0.000 1.366 38 I HN 0.384 nan 8.210 nan 0.000 0.467 39 I N 5.345 125.639 120.570 -0.459 0.000 2.433 39 I HA 0.389 4.567 4.170 0.014 0.000 0.292 39 I C -0.879 174.727 176.117 -0.852 0.000 1.001 39 I CA -0.446 60.374 61.300 -0.799 0.000 1.119 39 I CB 1.778 39.172 38.000 -1.010 0.000 1.289 39 I HN 0.503 nan 8.210 nan 0.000 0.438 40 c N 5.571 123.612 118.600 -0.933 0.000 2.408 40 c HA 0.566 5.144 4.570 0.014 0.000 0.321 40 c C -0.606 173.003 174.090 -0.801 0.000 1.245 40 c CA -0.805 54.978 56.329 -0.909 0.000 1.523 40 c CB 0.656 42.475 42.510 -1.152 0.000 2.178 40 c HN 0.502 nan 8.230 nan 0.000 0.488 41 Y N 1.406 121.565 120.300 -0.234 0.000 2.377 41 Y HA 0.293 4.853 4.550 0.015 0.000 0.339 41 Y C 1.192 177.148 175.900 0.093 0.000 1.011 41 Y CA -0.405 57.648 58.100 -0.078 0.000 1.093 41 Y CB 0.941 39.329 38.460 -0.121 0.000 1.201 41 Y HN 0.730 nan 8.280 nan 0.000 0.455 42 N N 1.762 120.618 118.700 0.260 0.000 2.331 42 N HA -0.132 4.616 4.740 0.014 0.000 0.180 42 N C -0.327 175.266 175.510 0.139 0.000 1.019 42 N CA 0.866 54.026 53.050 0.183 0.000 0.881 42 N CB 0.159 38.709 38.487 0.105 0.000 0.972 42 N HN 0.819 nan 8.380 nan 0.000 0.435 43 N N -2.451 116.340 118.700 0.151 0.000 3.039 43 N HA 0.332 5.081 4.740 0.014 0.000 0.257 43 N C -2.748 172.811 175.510 0.082 0.000 1.497 43 N CA -1.567 51.543 53.050 0.100 0.000 0.861 43 N CB 0.757 39.286 38.487 0.070 0.000 1.479 43 N HN -0.288 nan 8.380 nan 0.000 0.547 44 P HA 0.067 nan 4.420 nan 0.000 0.242 44 P C -0.851 176.468 177.300 0.033 0.000 1.197 44 P CA 0.748 63.861 63.100 0.022 0.000 0.765 44 P CB -0.017 31.691 31.700 0.014 0.000 0.936 45 D N -0.799 119.630 120.400 0.050 0.000 2.295 45 D HA 0.005 4.654 4.640 0.014 0.000 0.248 45 D C 0.987 177.321 176.300 0.055 0.000 1.154 45 D CA -0.190 53.867 54.000 0.094 0.000 0.857 45 D CB 0.185 41.057 40.800 0.120 0.000 1.117 45 D HN 0.248 nan 8.370 nan 0.000 0.468 46 H N 3.216 122.178 119.070 -0.180 0.000 2.543 46 H HA -0.137 4.428 4.556 0.015 0.000 0.286 46 H C 0.162 175.200 175.328 -0.483 0.000 1.037 46 H CA 0.820 56.650 56.048 -0.363 0.000 1.250 46 H CB 0.576 30.116 29.762 -0.370 0.000 1.373 46 H HN 0.534 nan 8.280 nan 0.000 0.580 47 Y N -0.351 120.119 120.300 0.283 0.000 2.612 47 Y HA 0.249 4.808 4.550 0.014 0.000 0.250 47 Y C 1.499 177.499 175.900 0.166 0.000 1.175 47 Y CA -0.319 57.940 58.100 0.266 0.000 1.205 47 Y CB 0.622 39.271 38.460 0.315 0.000 1.201 47 Y HN 0.038 nan 8.280 nan 0.000 0.532 48 G N 1.050 109.967 108.800 0.195 0.000 2.588 48 G HA2 0.288 4.257 3.960 0.014 0.000 0.278 48 G HA3 0.288 4.257 3.960 0.014 0.000 0.278 48 G C -2.595 172.365 174.900 0.101 0.000 1.307 48 G CA -1.346 43.832 45.100 0.130 0.000 1.016 48 G HN -0.120 nan 8.290 nan 0.000 0.503 49 P HA 0.136 nan 4.420 nan 0.000 0.265 49 P C -0.489 176.843 177.300 0.054 0.000 1.193 49 P CA 0.457 63.567 63.100 0.015 0.000 0.765 49 P CB 0.558 32.247 31.700 -0.019 0.000 0.823 50 Q N 1.009 120.811 119.800 0.004 0.000 2.578 50 Q HA 0.701 5.049 4.340 0.014 0.000 0.284 50 Q C -1.348 174.602 176.000 -0.083 0.000 0.960 50 Q CA -1.232 54.538 55.803 -0.054 0.000 0.809 50 Q CB 1.216 29.860 28.738 -0.156 0.000 1.462 50 Q HN 0.419 nan 8.270 nan 0.000 0.392 51 G N 0.664 109.344 108.800 -0.200 0.000 2.448 51 G HA2 0.643 4.612 3.960 0.014 0.000 0.324 51 G HA3 0.643 4.612 3.960 0.014 0.000 0.324 51 G C -1.374 173.212 174.900 -0.522 0.000 1.203 51 G CA -0.385 44.555 45.100 -0.266 0.000 0.954 51 G HN 0.571 nan 8.290 nan 0.000 0.480 52 H N 0.000 118.540 119.070 -0.884 0.000 2.572 52 H HA 0.506 5.070 4.556 0.013 0.000 0.359 52 H C -1.300 173.351 175.328 -1.128 0.000 1.134 52 H CA -0.539 54.987 56.048 -0.869 0.000 1.187 52 H CB 2.473 31.971 29.762 -0.440 0.000 1.597 52 H HN 0.320 nan 8.280 nan 0.000 0.524 53 F N 2.152 121.982 119.950 -0.200 0.000 2.547 53 F HA 0.396 4.930 4.527 0.013 0.000 0.316 53 F C -0.963 174.632 175.800 -0.343 0.000 1.121 53 F CA -0.797 57.094 58.000 -0.182 0.000 0.911 53 F CB 1.158 40.099 39.000 -0.099 0.000 1.179 53 F HN 0.329 nan 8.300 nan 0.000 0.443 54 F N 2.080 121.828 119.950 -0.338 0.000 2.577 54 F HA 0.764 5.298 4.527 0.012 0.000 0.318 54 F C -0.927 174.515 175.800 -0.597 0.000 1.065 54 F CA -1.694 56.162 58.000 -0.240 0.000 0.929 54 F CB 1.727 40.694 39.000 -0.054 0.000 1.237 54 F HN 0.151 nan 8.300 nan 0.000 0.468 55 F N 0.518 120.648 119.950 0.299 0.000 2.588 55 F HA 0.450 4.985 4.527 0.013 0.000 0.314 55 F C 0.068 175.973 175.800 0.176 0.000 1.069 55 F CA -1.093 57.021 58.000 0.191 0.000 0.931 55 F CB 1.460 40.523 39.000 0.106 0.000 1.260 55 F HN 0.502 nan 8.300 nan 0.000 0.465 56 N N 0.804 119.687 118.700 0.305 0.000 2.431 56 N HA 0.433 5.181 4.740 0.014 0.000 0.289 56 N C 0.683 176.311 175.510 0.196 0.000 1.277 56 N CA -0.116 53.069 53.050 0.225 0.000 0.972 56 N CB -0.028 38.581 38.487 0.203 0.000 1.143 56 N HN 0.626 nan 8.380 nan 0.000 0.578 57 A N -1.153 121.754 122.820 0.145 0.000 2.070 57 A HA 0.103 4.431 4.320 0.014 0.000 0.220 57 A C 1.860 179.503 177.584 0.098 0.000 1.159 57 A CA 1.650 53.751 52.037 0.108 0.000 0.656 57 A CB -1.316 17.735 19.000 0.084 0.000 0.800 57 A HN 0.842 nan 8.150 nan 0.000 0.453 58 A N -1.559 121.332 122.820 0.118 0.000 2.251 58 A HA 0.312 4.640 4.320 0.014 0.000 0.209 58 A C 0.588 178.238 177.584 0.110 0.000 1.187 58 A CA 0.781 52.880 52.037 0.104 0.000 0.823 58 A CB -0.221 18.850 19.000 0.118 0.000 0.846 58 A HN 0.365 nan 8.150 nan 0.000 0.486 59 D N -0.676 119.809 120.400 0.142 0.000 2.800 59 D HA -0.095 4.553 4.640 0.014 0.000 0.232 59 D C -0.478 175.973 176.300 0.252 0.000 1.137 59 D CA 0.989 55.068 54.000 0.133 0.000 0.718 59 D CB -0.679 40.098 40.800 -0.038 0.000 1.084 59 D HN 0.414 nan 8.370 nan 0.000 0.432 60 K N 0.124 120.727 120.400 0.339 0.000 2.203 60 K HA 0.486 4.814 4.320 0.014 0.000 0.251 60 K C 0.153 176.934 176.600 0.303 0.000 0.944 60 K CA -1.140 55.340 56.287 0.323 0.000 0.829 60 K CB 1.699 34.334 32.500 0.226 0.000 1.125 60 K HN 0.065 nan 8.250 nan 0.000 0.430 61 L N 3.772 125.062 121.223 0.111 0.000 2.462 61 L HA 0.124 4.472 4.340 0.014 0.000 0.272 61 L C 0.842 177.659 176.870 -0.088 0.000 1.166 61 L CA 0.582 55.256 54.840 -0.277 0.000 0.880 61 L CB -0.067 41.792 42.059 -0.332 0.000 1.142 61 L HN 0.743 nan 8.230 nan 0.000 0.473 62 I N 0.964 121.547 120.570 0.021 0.000 4.327 62 I HA 0.365 4.544 4.170 0.014 0.000 0.331 62 I C -0.056 176.307 176.117 0.409 0.000 1.348 62 I CA -0.393 61.054 61.300 0.244 0.000 1.152 62 I CB -0.059 38.057 38.000 0.194 0.000 1.151 62 I HN 0.665 nan 8.210 nan 0.000 0.410 63 H N 1.795 121.025 119.070 0.267 0.000 3.099 63 H HA 0.488 5.052 4.556 0.012 0.000 0.342 63 H C -1.560 173.931 175.328 0.272 0.000 1.054 63 H CA -0.765 55.425 56.048 0.238 0.000 1.328 63 H CB 1.577 31.297 29.762 -0.070 0.000 1.876 63 H HN 0.062 nan 8.280 nan 0.000 0.495 64 K N 4.639 125.330 120.400 0.485 0.000 2.270 64 K HA 0.537 4.866 4.320 0.014 0.000 0.255 64 K C -0.700 176.082 176.600 0.303 0.000 0.936 64 K CA -0.892 55.547 56.287 0.255 0.000 0.809 64 K CB 2.582 35.132 32.500 0.083 0.000 1.131 64 K HN 0.504 nan 8.250 nan 0.000 0.427 65 R N 1.679 122.271 120.500 0.153 0.000 2.795 65 R HA 0.303 4.652 4.340 0.014 0.000 0.275 65 R C -1.191 175.143 176.300 0.056 0.000 0.981 65 R CA -1.161 55.007 56.100 0.113 0.000 0.917 65 R CB 2.131 32.419 30.300 -0.019 0.000 1.202 65 R HN 0.623 nan 8.270 nan 0.000 0.469 66 Q N 1.188 120.982 119.800 -0.011 0.000 2.345 66 Q HA 0.578 4.926 4.340 0.014 0.000 0.275 66 Q C -1.475 174.461 176.000 -0.107 0.000 1.063 66 Q CA -0.863 54.852 55.803 -0.148 0.000 0.819 66 Q CB 2.114 30.622 28.738 -0.383 0.000 1.356 66 Q HN 0.417 nan 8.270 nan 0.000 0.418 67 M N 2.452 121.974 119.600 -0.129 0.000 2.142 67 M HA 0.459 4.947 4.480 0.014 0.000 0.299 67 M C -0.662 175.581 176.300 -0.095 0.000 0.960 67 M CA -0.191 55.053 55.300 -0.094 0.000 0.920 67 M CB 1.906 34.448 32.600 -0.097 0.000 1.541 67 M HN 0.786 nan 8.290 nan 0.000 0.429 68 E N 0.550 120.700 120.200 -0.083 0.000 3.496 68 E HA -0.218 4.140 4.350 0.014 0.000 0.300 68 E C 0.514 177.029 176.600 -0.141 0.000 0.877 68 E CA 0.832 57.178 56.400 -0.090 0.000 1.050 68 E CB -1.815 27.832 29.700 -0.089 0.000 1.532 68 E HN 0.850 nan 8.360 nan 0.000 0.447 69 L N -1.449 119.651 121.223 -0.205 0.000 2.131 69 L HA 0.008 4.357 4.340 0.014 0.000 0.206 69 L C 0.924 177.373 176.870 -0.701 0.000 1.087 69 L CA 1.035 55.606 54.840 -0.448 0.000 0.767 69 L CB -0.001 41.738 42.059 -0.534 0.000 0.917 69 L HN -0.026 nan 8.230 nan 0.000 0.441 70 F N -0.257 119.627 119.950 -0.110 0.000 2.660 70 F HA 0.376 4.910 4.527 0.011 0.000 0.352 70 F C -2.321 173.462 175.800 -0.028 0.000 1.257 70 F CA -2.364 55.601 58.000 -0.058 0.000 1.200 70 F CB 0.154 39.127 39.000 -0.044 0.000 1.473 70 F HN -0.224 nan 8.300 nan 0.000 0.561 71 P HA 0.133 nan 4.420 nan 0.000 0.270 71 P C -0.167 177.185 177.300 0.087 0.000 1.223 71 P CA -0.339 62.794 63.100 0.056 0.000 0.785 71 P CB 0.714 32.421 31.700 0.011 0.000 0.923 72 A N 3.750 126.619 122.820 0.081 0.000 2.545 72 A HA 0.157 4.486 4.320 0.014 0.000 0.253 72 A C -1.117 176.501 177.584 0.056 0.000 1.074 72 A CA -0.467 51.620 52.037 0.084 0.000 0.760 72 A CB -0.950 18.103 19.000 0.089 0.000 1.005 72 A HN 0.440 nan 8.150 nan 0.000 0.506 73 P HA -0.037 nan 4.420 nan 0.000 0.219 73 P C -0.007 177.307 177.300 0.024 0.000 1.150 73 P CA 1.321 64.440 63.100 0.031 0.000 0.814 73 P CB 0.178 31.891 31.700 0.022 0.000 0.787 74 K N -0.230 120.186 120.400 0.026 0.000 2.814 74 K HA 0.333 4.661 4.320 0.014 0.000 0.205 74 K C -2.870 173.749 176.600 0.033 0.000 1.093 74 K CA -1.847 54.454 56.287 0.023 0.000 1.035 74 K CB 1.614 34.122 32.500 0.014 0.000 1.220 74 K HN -0.038 nan 8.250 nan 0.000 0.576 75 P HA -0.011 nan 4.420 nan 0.000 0.266 75 P C 0.290 177.614 177.300 0.040 0.000 1.215 75 P CA 0.251 63.378 63.100 0.044 0.000 0.763 75 P CB 0.733 32.456 31.700 0.038 0.000 0.806 76 T N -1.021 113.562 114.554 0.047 0.000 3.407 76 T HA 0.254 4.612 4.350 0.014 0.000 0.308 76 T C 0.296 175.028 174.700 0.052 0.000 0.919 76 T CA -0.289 61.836 62.100 0.041 0.000 0.960 76 T CB -0.459 68.428 68.868 0.032 0.000 1.193 76 T HN 0.085 nan 8.240 nan 0.000 0.568 77 M N 3.303 122.944 119.600 0.069 0.000 2.248 77 M HA 0.442 4.930 4.480 0.014 0.000 0.345 77 M C -0.262 176.085 176.300 0.078 0.000 1.243 77 M CA 0.051 55.405 55.300 0.090 0.000 1.090 77 M CB 0.126 32.798 32.600 0.120 0.000 1.683 77 M HN 0.061 nan 8.290 nan 0.000 0.450 78 R N 3.353 123.906 120.500 0.088 0.000 2.888 78 R HA 0.344 4.692 4.340 0.014 0.000 0.266 78 R C 0.396 176.763 176.300 0.113 0.000 1.020 78 R CA -0.873 55.274 56.100 0.078 0.000 0.963 78 R CB 0.457 30.793 30.300 0.060 0.000 1.197 78 R HN 0.828 nan 8.270 nan 0.000 0.481 79 L N 2.174 123.452 121.223 0.092 0.000 2.042 79 L HA -0.137 4.211 4.340 0.014 0.000 0.210 79 L C 1.912 178.879 176.870 0.162 0.000 1.076 79 L CA 2.550 57.465 54.840 0.126 0.000 0.749 79 L CB -0.771 41.334 42.059 0.076 0.000 0.893 79 L HN 0.858 nan 8.230 nan 0.000 0.432 80 A N -1.579 121.302 122.820 0.102 0.000 1.940 80 A HA -0.217 4.111 4.320 0.014 0.000 0.219 80 A C 2.225 179.856 177.584 0.079 0.000 1.176 80 A CA 2.325 54.410 52.037 0.079 0.000 0.631 80 A CB -1.207 17.822 19.000 0.048 0.000 0.814 80 A HN 0.563 nan 8.150 nan 0.000 0.446 81 T N -1.581 113.027 114.554 0.090 0.000 2.737 81 T HA -0.186 4.172 4.350 0.014 0.000 0.265 81 T C 1.820 176.580 174.700 0.101 0.000 1.038 81 T CA 1.528 63.667 62.100 0.065 0.000 1.144 81 T CB -0.536 68.373 68.868 0.068 0.000 0.866 81 T HN 0.561 nan 8.240 nan 0.000 0.434 82 Y N 3.007 123.364 120.300 0.095 0.000 2.165 82 Y HA -0.205 4.353 4.550 0.013 0.000 0.286 82 Y C 2.038 178.015 175.900 0.128 0.000 1.155 82 Y CA 1.325 59.530 58.100 0.174 0.000 1.164 82 Y CB -0.605 37.945 38.460 0.150 0.000 0.978 82 Y HN 0.090 nan 8.280 nan 0.000 0.513 83 N N 0.544 119.278 118.700 0.058 0.000 2.453 83 N HA -0.122 4.627 4.740 0.014 0.000 0.183 83 N C 1.362 176.820 175.510 -0.087 0.000 1.041 83 N CA 1.169 54.199 53.050 -0.033 0.000 0.900 83 N CB -0.215 38.312 38.487 0.066 0.000 0.961 83 N HN 0.501 nan 8.380 nan 0.000 0.443 84 K N 0.059 120.410 120.400 -0.081 0.000 2.288 84 K HA -0.022 4.307 4.320 0.014 0.000 0.201 84 K C 0.885 177.409 176.600 -0.127 0.000 1.048 84 K CA 0.587 56.819 56.287 -0.091 0.000 0.956 84 K CB -0.046 32.399 32.500 -0.090 0.000 0.746 84 K HN 0.275 nan 8.250 nan 0.000 0.461 85 T N 0.038 114.484 114.554 -0.179 0.000 2.899 85 T HA 0.247 4.605 4.350 0.014 0.000 0.284 85 T C -0.384 174.236 174.700 -0.132 0.000 1.004 85 T CA -0.901 61.107 62.100 -0.153 0.000 1.043 85 T CB 1.242 70.030 68.868 -0.134 0.000 1.013 85 T HN 0.125 nan 8.240 nan 0.000 0.518 86 Q N 0.197 119.949 119.800 -0.079 0.000 2.340 86 Q HA 0.468 4.816 4.340 0.014 0.000 0.276 86 Q C -0.794 175.174 176.000 -0.053 0.000 1.048 86 Q CA -1.207 54.559 55.803 -0.061 0.000 0.832 86 Q CB 1.254 29.965 28.738 -0.046 0.000 1.373 86 Q HN 0.845 nan 8.270 nan 0.000 0.409 87 T N -1.234 113.292 114.554 -0.048 0.000 2.932 87 T HA 0.405 4.764 4.350 0.014 0.000 0.312 87 T C 1.209 175.882 174.700 -0.046 0.000 1.071 87 T CA 0.713 62.778 62.100 -0.058 0.000 1.128 87 T CB 0.702 69.542 68.868 -0.046 0.000 0.984 87 T HN 1.315 nan 8.240 nan 0.000 0.549 88 G N 2.031 110.799 108.800 -0.053 0.000 2.217 88 G HA2 -0.256 3.713 3.960 0.014 0.000 0.246 88 G HA3 -0.256 3.713 3.960 0.014 0.000 0.246 88 G C 0.229 175.130 174.900 0.002 0.000 0.990 88 G CA 0.041 45.128 45.100 -0.022 0.000 0.627 88 G HN 0.864 nan 8.290 nan 0.000 0.522 89 M N 2.578 122.177 119.600 -0.002 0.000 2.250 89 M HA 0.299 4.787 4.480 0.014 0.000 0.337 89 M C 1.652 178.031 176.300 0.131 0.000 1.161 89 M CA 1.134 56.464 55.300 0.050 0.000 1.088 89 M CB 0.397 33.036 32.600 0.064 0.000 1.639 89 M HN 0.531 nan 8.290 nan 0.000 0.447 90 T N -0.585 114.038 114.554 0.116 0.000 2.788 90 T HA 0.148 4.507 4.350 0.014 0.000 0.287 90 T C 0.844 175.616 174.700 0.120 0.000 1.007 90 T CA -0.631 61.543 62.100 0.124 0.000 1.005 90 T CB 0.741 69.646 68.868 0.062 0.000 1.012 90 T HN 0.727 nan 8.240 nan 0.000 0.530 91 E N 0.582 120.735 120.200 -0.079 0.000 2.085 91 E HA -0.125 4.233 4.350 0.014 0.000 0.194 91 E C 2.494 179.081 176.600 -0.021 0.000 0.994 91 E CA 1.238 57.436 56.400 -0.336 0.000 0.801 91 E CB -0.496 28.985 29.700 -0.365 0.000 0.743 91 E HN 0.777 nan 8.360 nan 0.000 0.453 92 A N 1.228 124.094 122.820 0.077 0.000 1.883 92 A HA -0.299 4.029 4.320 0.014 0.000 0.217 92 A C 2.082 179.725 177.584 0.097 0.000 1.186 92 A CA 1.696 53.810 52.037 0.128 0.000 0.624 92 A CB -0.543 18.505 19.000 0.079 0.000 0.822 92 A HN 0.200 nan 8.150 nan 0.000 0.444 93 Q N -1.892 117.947 119.800 0.066 0.000 2.084 93 Q HA -0.170 4.178 4.340 0.014 0.000 0.202 93 Q C 1.940 177.952 176.000 0.020 0.000 0.978 93 Q CA 1.676 57.505 55.803 0.042 0.000 0.844 93 Q CB -0.333 28.430 28.738 0.041 0.000 0.898 93 Q HN 0.759 nan 8.270 nan 0.000 0.426 94 F N -0.348 119.504 119.950 -0.164 0.000 2.102 94 F HA -0.208 4.327 4.527 0.013 0.000 0.298 94 F C 1.327 176.929 175.800 -0.330 0.000 1.105 94 F CA 1.523 59.327 58.000 -0.327 0.000 1.239 94 F CB -0.296 38.461 39.000 -0.405 0.000 0.991 94 F HN 0.089 nan 8.300 nan 0.000 0.474 95 W N -0.118 121.142 121.300 -0.066 0.000 2.595 95 W HA 0.074 4.744 4.660 0.018 0.000 0.257 95 W C 2.354 178.758 176.519 -0.191 0.000 1.267 95 W CA 0.540 57.765 57.345 -0.199 0.000 1.300 95 W CB -0.456 28.951 29.460 -0.089 0.000 1.120 95 W HN 0.091 nan 8.180 nan 0.000 0.618 96 A N 0.175 123.022 122.820 0.045 0.000 2.067 96 A HA 0.155 4.484 4.320 0.014 0.000 0.217 96 A C 1.996 179.537 177.584 -0.072 0.000 1.156 96 A CA 1.573 53.607 52.037 -0.004 0.000 0.683 96 A CB -0.608 18.393 19.000 0.002 0.000 0.808 96 A HN 0.171 nan 8.150 nan 0.000 0.455 97 A N -1.088 121.632 122.820 -0.167 0.000 2.014 97 A HA 0.476 4.804 4.320 0.014 0.000 0.210 97 A C 0.552 177.976 177.584 -0.267 0.000 1.188 97 A CA 0.727 52.637 52.037 -0.211 0.000 0.731 97 A CB 0.214 19.063 19.000 -0.251 0.000 0.858 97 A HN 0.350 nan 8.150 nan 0.000 0.464 98 V N 2.187 121.850 119.914 -0.419 0.000 2.483 98 V HA 0.356 4.485 4.120 0.014 0.000 0.297 98 V C -2.789 173.239 176.094 -0.110 0.000 1.027 98 V CA -2.049 60.018 62.300 -0.389 0.000 0.855 98 V CB 1.816 33.099 31.823 -0.900 0.000 0.995 98 V HN 0.195 nan 8.190 nan 0.000 0.424 99 P HA 0.096 nan 4.420 nan 0.000 0.271 99 P C 0.924 178.290 177.300 0.110 0.000 1.220 99 P CA 0.283 63.407 63.100 0.040 0.000 0.768 99 P CB 1.216 32.921 31.700 0.009 0.000 0.848 100 S N 2.532 118.224 115.700 -0.014 0.000 2.387 100 S HA -0.190 4.288 4.470 0.014 0.000 0.230 100 S C 1.260 175.801 174.600 -0.099 0.000 1.035 100 S CA 1.626 59.648 58.200 -0.296 0.000 1.014 100 S CB -0.724 62.027 63.200 -0.749 0.000 0.836 100 S HN 0.374 nan 8.310 nan 0.000 0.466 101 D N 0.206 120.571 120.400 -0.058 0.000 2.309 101 D HA -0.023 4.625 4.640 0.014 0.000 0.212 101 D C 1.608 177.932 176.300 0.039 0.000 0.968 101 D CA 0.900 54.891 54.000 -0.016 0.000 0.882 101 D CB -0.384 40.405 40.800 -0.018 0.000 0.918 101 D HN 0.397 nan 8.370 nan 0.000 0.503 102 T N -0.727 113.872 114.554 0.075 0.000 3.144 102 T HA 0.099 4.458 4.350 0.014 0.000 0.249 102 T C 0.054 174.851 174.700 0.162 0.000 1.089 102 T CA -0.137 62.024 62.100 0.103 0.000 0.989 102 T CB -0.238 68.686 68.868 0.094 0.000 0.992 102 T HN 0.037 nan 8.240 nan 0.000 0.540 103 c N 0.877 119.602 118.600 0.209 0.000 2.563 103 c HA 0.773 5.352 4.570 0.014 0.000 0.314 103 c C 0.196 174.459 174.090 0.287 0.000 1.199 103 c CA -1.228 55.288 56.329 0.311 0.000 1.564 103 c CB 1.393 44.205 42.510 0.502 0.000 2.173 103 c HN 0.370 nan 8.230 nan 0.000 0.485 104 S N 1.276 117.157 115.700 0.302 0.000 2.489 104 S HA 0.667 5.145 4.470 0.014 0.000 0.291 104 S C 0.031 174.873 174.600 0.403 0.000 1.151 104 S CA -0.322 58.043 58.200 0.275 0.000 1.082 104 S CB 0.877 64.176 63.200 0.165 0.000 1.019 104 S HN 1.035 nan 8.310 nan 0.000 0.492 105 A N 5.230 128.259 122.820 0.349 0.000 2.797 105 A HA 0.280 4.609 4.320 0.014 0.000 0.296 105 A C 0.966 178.626 177.584 0.126 0.000 1.580 105 A CA -0.386 51.804 52.037 0.256 0.000 1.277 105 A CB -0.634 18.500 19.000 0.223 0.000 1.101 105 A HN 0.947 nan 8.150 nan 0.000 0.562 106 L N 2.480 123.752 121.223 0.082 0.000 2.056 106 L HA 0.322 4.671 4.340 0.014 0.000 0.207 106 L C 0.971 177.893 176.870 0.087 0.000 1.078 106 L CA 2.232 57.123 54.840 0.086 0.000 0.749 106 L CB -0.232 41.895 42.059 0.114 0.000 0.901 106 L HN 0.718 nan 8.230 nan 0.000 0.433 107 A N -1.037 121.809 122.820 0.045 0.000 2.604 107 A HA 0.661 4.989 4.320 0.014 0.000 0.295 107 A C -1.369 176.232 177.584 0.028 0.000 1.067 107 A CA -0.497 51.605 52.037 0.108 0.000 0.683 107 A CB 1.112 20.197 19.000 0.141 0.000 1.281 107 A HN 0.080 nan 8.150 nan 0.000 0.407 108 E N 0.760 121.032 120.200 0.120 0.000 2.260 108 E HA 0.567 4.925 4.350 0.014 0.000 0.266 108 E C -1.157 175.425 176.600 -0.030 0.000 0.887 108 E CA -0.123 56.283 56.400 0.010 0.000 0.777 108 E CB 1.350 31.160 29.700 0.185 0.000 1.205 108 E HN 0.560 nan 8.360 nan 0.000 0.414 109 Q N 2.973 122.525 119.800 -0.413 0.000 2.375 109 Q HA 0.427 4.775 4.340 0.014 0.000 0.271 109 Q C -1.219 174.328 176.000 -0.755 0.000 1.074 109 Q CA -0.936 54.584 55.803 -0.472 0.000 0.808 109 Q CB 2.296 30.700 28.738 -0.558 0.000 1.327 109 Q HN 0.567 nan 8.270 nan 0.000 0.441 110 Y N 0.934 121.073 120.300 -0.268 0.000 2.748 110 Y HA 0.251 4.808 4.550 0.012 0.000 0.359 110 Y C -1.946 173.965 175.900 0.019 0.000 1.030 110 Y CA -2.057 55.973 58.100 -0.117 0.000 1.169 110 Y CB 1.077 39.525 38.460 -0.022 0.000 1.127 110 Y HN 0.564 nan 8.280 nan 0.000 0.644 111 P HA -0.121 nan 4.420 nan 0.000 0.219 111 P C 0.658 178.038 177.300 0.132 0.000 1.146 111 P CA 1.486 64.628 63.100 0.070 0.000 0.808 111 P CB 0.428 32.125 31.700 -0.005 0.000 0.779 112 N N -2.469 116.318 118.700 0.146 0.000 2.268 112 N HA -0.031 4.717 4.740 0.014 0.000 0.204 112 N C 0.185 175.777 175.510 0.137 0.000 1.124 112 N CA -0.128 52.989 53.050 0.113 0.000 0.838 112 N CB -0.188 38.332 38.487 0.055 0.000 0.994 112 N HN 0.255 nan 8.380 nan 0.000 0.489 113 W N 4.450 125.779 121.300 0.047 0.000 2.409 113 W HA -0.020 4.645 4.660 0.009 0.000 0.338 113 W C -1.398 175.139 176.519 0.030 0.000 1.273 113 W CA -0.287 57.073 57.345 0.026 0.000 1.299 113 W CB 0.653 30.152 29.460 0.064 0.000 1.192 113 W HN 0.114 nan 8.180 nan 0.000 0.565 114 P HA 0.066 nan 4.420 nan 0.000 0.249 114 P C -0.040 176.792 177.300 -0.780 0.000 1.229 114 P CA 0.194 62.689 63.100 -1.008 0.000 0.788 114 P CB 0.059 31.414 31.700 -0.575 0.000 1.072 115 A N 0.713 123.307 122.820 -0.376 0.000 2.340 115 A HA 0.419 4.748 4.320 0.014 0.000 0.268 115 A C 1.211 178.674 177.584 -0.201 0.000 1.100 115 A CA 0.155 52.035 52.037 -0.262 0.000 0.803 115 A CB 0.232 19.160 19.000 -0.119 0.000 1.043 115 A HN 0.193 nan 8.150 nan 0.000 0.488 116 T N -1.385 113.077 114.554 -0.154 0.000 3.044 116 T HA 0.118 4.476 4.350 0.014 0.000 0.260 116 T C 0.408 175.202 174.700 0.157 0.000 1.019 116 T CA -0.031 62.061 62.100 -0.013 0.000 0.921 116 T CB -0.603 68.154 68.868 -0.185 0.000 1.053 116 T HN 0.762 nan 8.240 nan 0.000 0.533 117 N N 1.258 119.996 118.700 0.064 0.000 2.448 117 N HA 0.447 5.196 4.740 0.014 0.000 0.274 117 N C 1.241 176.779 175.510 0.047 0.000 1.239 117 N CA 0.033 53.116 53.050 0.054 0.000 0.982 117 N CB -0.057 38.441 38.487 0.018 0.000 1.199 117 N HN 0.294 nan 8.380 nan 0.000 0.576 118 G N -1.136 107.672 108.800 0.014 0.000 2.203 118 G HA2 -0.342 3.627 3.960 0.014 0.000 0.263 118 G HA3 -0.342 3.627 3.960 0.014 0.000 0.263 118 G C -0.022 174.846 174.900 -0.052 0.000 1.012 118 G CA 0.412 45.505 45.100 -0.012 0.000 0.749 118 G HN 1.085 nan 8.290 nan 0.000 0.512 119 N N -0.135 118.530 118.700 -0.059 0.000 2.454 119 N HA 0.283 5.031 4.740 0.014 0.000 0.260 119 N C 0.114 175.504 175.510 -0.201 0.000 1.218 119 N CA 0.109 53.030 53.050 -0.214 0.000 0.904 119 N CB 0.183 38.566 38.487 -0.174 0.000 1.065 119 N HN 0.333 nan 8.380 nan 0.000 0.462 120 L N 3.567 124.617 121.223 -0.288 0.000 2.325 120 L HA 0.441 4.789 4.340 0.014 0.000 0.281 120 L C 0.260 176.991 176.870 -0.231 0.000 1.004 120 L CA -0.676 54.035 54.840 -0.215 0.000 0.823 120 L CB 1.725 43.643 42.059 -0.235 0.000 1.236 120 L HN 0.501 nan 8.230 nan 0.000 0.415 121 R N 3.130 123.554 120.500 -0.127 0.000 2.451 121 R HA 0.456 4.804 4.340 0.014 0.000 0.307 121 R C -1.089 175.111 176.300 -0.167 0.000 0.965 121 R CA -0.406 55.600 56.100 -0.157 0.000 0.865 121 R CB 1.396 31.643 30.300 -0.088 0.000 1.174 121 R HN 0.625 nan 8.270 nan 0.000 0.455 122 E N 3.298 123.326 120.200 -0.287 0.000 2.212 122 E HA 0.297 4.656 4.350 0.014 0.000 0.268 122 E C -1.457 174.917 176.600 -0.377 0.000 0.902 122 E CA -0.780 55.509 56.400 -0.185 0.000 0.779 122 E CB 1.972 31.654 29.700 -0.030 0.000 1.172 122 E HN 0.403 nan 8.360 nan 0.000 0.409 123 Y N 0.257 120.702 120.300 0.242 0.000 2.462 123 Y HA 0.450 5.007 4.550 0.011 0.000 0.346 123 Y C -0.451 175.558 175.900 0.181 0.000 0.976 123 Y CA -0.995 57.268 58.100 0.272 0.000 1.044 123 Y CB 1.918 40.609 38.460 0.385 0.000 1.230 123 Y HN 0.267 nan 8.280 nan 0.000 0.455 124 V N 2.752 122.793 119.914 0.212 0.000 2.495 124 V HA 0.606 4.735 4.120 0.014 0.000 0.298 124 V C -1.302 174.822 176.094 0.051 0.000 1.031 124 V CA -0.639 61.562 62.300 -0.165 0.000 0.871 124 V CB 0.953 32.510 31.823 -0.444 0.000 0.988 124 V HN 0.936 nan 8.190 nan 0.000 0.432 125 c N 8.873 127.489 118.600 0.026 0.000 2.521 125 c HA 0.502 5.081 4.570 0.014 0.000 0.291 125 c C -2.481 171.649 174.090 0.067 0.000 1.074 125 c CA -1.215 55.211 56.329 0.161 0.000 1.495 125 c CB 0.473 43.198 42.510 0.358 0.000 1.862 125 c HN 0.773 nan 8.230 nan 0.000 0.418 126 P HA 0.183 nan 4.420 nan 0.000 0.276 126 P C 0.592 177.924 177.300 0.053 0.000 1.244 126 P CA 0.136 63.257 63.100 0.035 0.000 0.801 126 P CB 1.179 32.897 31.700 0.029 0.000 1.006 127 S N 0.921 116.649 115.700 0.046 0.000 2.501 127 S HA 0.032 4.511 4.470 0.014 0.000 0.220 127 S C 0.634 175.257 174.600 0.039 0.000 0.997 127 S CA 0.309 58.536 58.200 0.045 0.000 0.919 127 S CB -0.517 62.707 63.200 0.040 0.000 0.778 127 S HN 0.633 nan 8.310 nan 0.000 0.523 128 K N -0.800 119.622 120.400 0.037 0.000 2.548 128 K HA 0.722 5.051 4.320 0.014 0.000 0.282 128 K C -1.381 175.236 176.600 0.028 0.000 1.006 128 K CA -0.810 55.495 56.287 0.031 0.000 0.892 128 K CB 1.234 33.752 32.500 0.030 0.000 1.499 128 K HN -0.062 nan 8.250 nan 0.000 0.433 129 A N 1.547 124.381 122.820 0.023 0.000 3.126 129 A HA 0.204 4.532 4.320 0.014 0.000 0.268 129 A C -0.554 177.038 177.584 0.014 0.000 1.605 129 A CA -0.196 51.851 52.037 0.016 0.000 1.305 129 A CB -0.951 18.057 19.000 0.013 0.000 1.160 129 A HN 0.674 nan 8.150 nan 0.000 0.609 130 E N 0.021 120.231 120.200 0.017 0.000 2.367 130 E HA 0.520 4.879 4.350 0.014 0.000 0.273 130 E C -0.340 176.264 176.600 0.006 0.000 0.903 130 E CA -1.148 55.264 56.400 0.019 0.000 0.764 130 E CB 1.156 30.878 29.700 0.037 0.000 1.252 130 E HN 0.341 nan 8.360 nan 0.000 0.446 131 R N 1.573 122.066 120.500 -0.012 0.000 2.585 131 R HA 0.044 4.392 4.340 0.014 0.000 0.275 131 R C -0.716 175.585 176.300 0.001 0.000 1.018 131 R CA 0.088 56.125 56.100 -0.106 0.000 1.072 131 R CB -0.020 30.220 30.300 -0.101 0.000 0.953 131 R HN 0.688 nan 8.270 nan 0.000 0.419 132 F N 0.535 120.525 119.950 0.066 0.000 3.048 132 F HA -0.281 4.256 4.527 0.015 0.000 0.269 132 F C 0.591 176.421 175.800 0.050 0.000 0.960 132 F CA 0.788 58.829 58.000 0.067 0.000 0.909 132 F CB -2.306 36.726 39.000 0.053 0.000 0.837 132 F HN 0.686 nan 8.300 nan 0.000 0.768 133 A N -0.447 122.469 122.820 0.160 0.000 2.429 133 A HA 0.505 4.834 4.320 0.014 0.000 0.242 133 A C -1.812 175.837 177.584 0.109 0.000 1.088 133 A CA -1.019 51.083 52.037 0.108 0.000 0.784 133 A CB -0.142 18.896 19.000 0.064 0.000 1.038 133 A HN 0.099 nan 8.150 nan 0.000 0.501 134 P HA 0.206 nan 4.420 nan 0.000 0.263 134 P C -0.633 176.695 177.300 0.045 0.000 1.195 134 P CA 0.618 63.751 63.100 0.056 0.000 0.762 134 P CB 0.687 32.407 31.700 0.032 0.000 0.799 135 S N 1.272 116.999 115.700 0.044 0.000 2.588 135 S HA 0.762 5.241 4.470 0.014 0.000 0.275 135 S C -0.814 173.757 174.600 -0.048 0.000 1.130 135 S CA -0.624 57.569 58.200 -0.011 0.000 0.855 135 S CB 1.967 65.122 63.200 -0.075 0.000 1.116 135 S HN 0.459 nan 8.310 nan 0.000 0.472 136 A N 1.156 123.915 122.820 -0.102 0.000 2.295 136 A HA 0.821 5.149 4.320 0.014 0.000 0.318 136 A C -1.693 175.651 177.584 -0.400 0.000 1.134 136 A CA -0.316 51.592 52.037 -0.215 0.000 0.827 136 A CB 0.329 19.270 19.000 -0.098 0.000 1.136 136 A HN 0.693 nan 8.150 nan 0.000 0.493 137 Y N -0.182 119.838 120.300 -0.466 0.000 2.409 137 Y HA 0.658 5.216 4.550 0.014 0.000 0.343 137 Y C -0.880 174.665 175.900 -0.591 0.000 0.973 137 Y CA -0.313 57.594 58.100 -0.322 0.000 1.064 137 Y CB 2.107 40.480 38.460 -0.145 0.000 1.207 137 Y HN 0.571 nan 8.280 nan 0.000 0.452 138 F N 0.356 120.416 119.950 0.184 0.000 2.578 138 F HA 0.638 5.173 4.527 0.013 0.000 0.311 138 F C -0.324 175.429 175.800 -0.078 0.000 1.094 138 F CA -0.921 57.066 58.000 -0.020 0.000 0.923 138 F CB 2.459 41.358 39.000 -0.169 0.000 1.230 138 F HN 0.198 nan 8.300 nan 0.000 0.450 139 T N 2.843 117.372 114.554 -0.043 0.000 2.848 139 T HA 0.580 4.939 4.350 0.014 0.000 0.285 139 T C -1.152 173.364 174.700 -0.307 0.000 0.995 139 T CA -0.516 61.527 62.100 -0.094 0.000 0.970 139 T CB 0.712 69.537 68.868 -0.071 0.000 0.976 139 T HN 0.179 nan 8.240 nan 0.000 0.441 140 F N 1.676 121.570 119.950 -0.092 0.000 2.420 140 F HA 0.472 5.009 4.527 0.017 0.000 0.342 140 F C 0.989 176.731 175.800 -0.096 0.000 1.113 140 F CA -0.707 57.233 58.000 -0.100 0.000 1.059 140 F CB 1.648 40.590 39.000 -0.097 0.000 1.128 140 F HN 0.334 nan 8.300 nan 0.000 0.475 141 T N 3.114 117.710 114.554 0.070 0.000 2.788 141 T HA 0.182 4.541 4.350 0.014 0.000 0.296 141 T C -0.654 174.071 174.700 0.042 0.000 1.009 141 T CA -0.639 61.471 62.100 0.017 0.000 0.949 141 T CB 0.470 69.327 68.868 -0.019 0.000 0.946 141 T HN 0.555 nan 8.240 nan 0.000 0.453 142 D N 2.803 123.218 120.400 0.025 0.000 2.702 142 D HA -0.198 4.450 4.640 0.014 0.000 0.233 142 D C 1.310 177.644 176.300 0.058 0.000 1.164 142 D CA 1.913 55.933 54.000 0.033 0.000 0.638 142 D CB -1.211 39.603 40.800 0.023 0.000 1.041 142 D HN 1.219 nan 8.370 nan 0.000 0.422 143 G N -0.714 108.141 108.800 0.092 0.000 2.159 143 G HA2 -0.347 3.621 3.960 0.014 0.000 0.256 143 G HA3 -0.347 3.621 3.960 0.014 0.000 0.256 143 G C 0.211 175.241 174.900 0.217 0.000 0.977 143 G CA 0.632 45.783 45.100 0.086 0.000 0.652 143 G HN 0.488 nan 8.290 nan 0.000 0.531 144 K N -0.417 120.134 120.400 0.252 0.000 2.324 144 K HA 0.604 4.933 4.320 0.014 0.000 0.253 144 K C -0.466 176.177 176.600 0.071 0.000 0.932 144 K CA -1.179 55.227 56.287 0.197 0.000 0.799 144 K CB 2.336 34.879 32.500 0.072 0.000 1.154 144 K HN 0.074 nan 8.250 nan 0.000 0.425 145 L N 3.444 124.582 121.223 -0.141 0.000 2.456 145 L HA 0.049 4.398 4.340 0.014 0.000 0.277 145 L C 0.869 177.568 176.870 -0.284 0.000 1.124 145 L CA 1.011 55.493 54.840 -0.595 0.000 0.880 145 L CB 0.246 41.931 42.059 -0.623 0.000 1.192 145 L HN 0.868 nan 8.230 nan 0.000 0.463 146 T N -1.016 113.386 114.554 -0.254 0.000 2.990 146 T HA 0.300 4.659 4.350 0.014 0.000 0.250 146 T C 0.625 175.263 174.700 -0.104 0.000 1.041 146 T CA 0.064 62.085 62.100 -0.132 0.000 1.010 146 T CB 0.087 68.900 68.868 -0.091 0.000 1.003 146 T HN 0.467 nan 8.240 nan 0.000 0.499 147 S N 1.512 117.140 115.700 -0.121 0.000 2.547 147 S HA 0.719 5.198 4.470 0.014 0.000 0.281 147 S C -1.022 173.577 174.600 -0.003 0.000 1.118 147 S CA -1.119 57.048 58.200 -0.055 0.000 0.947 147 S CB 2.004 65.174 63.200 -0.050 0.000 1.053 147 S HN 0.681 nan 8.310 nan 0.000 0.482 148 R N 0.151 120.678 120.500 0.046 0.000 2.584 148 R HA 0.847 5.195 4.340 0.014 0.000 0.276 148 R C -1.429 174.943 176.300 0.119 0.000 1.046 148 R CA -0.691 55.476 56.100 0.111 0.000 0.906 148 R CB 1.720 32.185 30.300 0.275 0.000 1.215 148 R HN 0.473 nan 8.270 nan 0.000 0.449 149 S N 1.404 117.120 115.700 0.027 0.000 2.535 149 S HA 0.407 4.885 4.470 0.014 0.000 0.272 149 S C -1.944 172.493 174.600 -0.273 0.000 1.149 149 S CA -0.587 57.584 58.200 -0.048 0.000 0.888 149 S CB 1.864 65.029 63.200 -0.059 0.000 1.110 149 S HN 0.766 nan 8.310 nan 0.000 0.463 150 Q N 1.078 120.596 119.800 -0.470 0.000 2.456 150 Q HA 0.829 5.177 4.340 0.014 0.000 0.284 150 Q C -1.283 174.560 176.000 -0.262 0.000 1.061 150 Q CA -0.767 54.765 55.803 -0.451 0.000 0.799 150 Q CB 1.698 29.939 28.738 -0.828 0.000 1.445 150 Q HN 0.445 nan 8.270 nan 0.000 0.411 151 S N 1.263 116.877 115.700 -0.143 0.000 2.614 151 S HA 0.391 4.869 4.470 0.014 0.000 0.288 151 S C -0.882 173.682 174.600 -0.061 0.000 1.137 151 S CA -0.295 57.850 58.200 -0.092 0.000 0.992 151 S CB 0.610 63.778 63.200 -0.053 0.000 1.026 151 S HN 0.670 nan 8.310 nan 0.000 0.486 152 Q N 1.491 121.258 119.800 -0.056 0.000 2.489 152 Q HA -0.164 4.185 4.340 0.014 0.000 0.259 152 Q C -0.388 175.600 176.000 -0.020 0.000 0.934 152 Q CA 0.735 56.521 55.803 -0.028 0.000 1.131 152 Q CB -2.087 26.643 28.738 -0.013 0.000 1.472 152 Q HN 0.786 nan 8.270 nan 0.000 0.560 153 L N 2.416 123.616 121.223 -0.038 0.000 2.485 153 L HA 0.124 4.473 4.340 0.014 0.000 0.275 153 L C -0.917 175.957 176.870 0.005 0.000 1.207 153 L CA -0.980 53.852 54.840 -0.012 0.000 0.855 153 L CB -0.060 41.990 42.059 -0.015 0.000 1.114 153 L HN -0.026 nan 8.230 nan 0.000 0.485 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.112 63.100 0.021 0.000 0.800 154 P CB 0.000 31.714 31.700 0.023 0.000 0.726