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 2qko_1_C DATA FIRST_RESID 3 DATA SEQUENCE QNPERRAALV NAAIEVLARE GARGLTFRAV DVEANVPKGT ASNYFPSRDD DATA SEQUENCE LFDQVGKRIH ERLXXXXXXX XXXXXXXXNL ELAIEYXQGL FGRITRDRTG DATA SEQUENCE YLALQELRLE AVRRPELRTT LTRTISENLK RDIGFHLDSG LPGDRSTVLX DATA SEQUENCE LYLAXNALIV EHLTLPGVLE GVDTERLVAD LVTRAVATPD A 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.048 176.000 0.081 0.000 1.003 3 Q CA 0.000 55.827 55.803 0.041 0.000 1.022 3 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 4 N N -0.461 118.288 118.700 0.082 0.000 2.430 4 N HA 0.120 4.860 4.740 -0.000 0.000 0.235 4 N C -1.551 174.027 175.510 0.112 0.000 1.108 4 N CA 0.390 53.527 53.050 0.145 0.000 0.834 4 N CB 0.743 39.282 38.487 0.088 0.000 1.430 4 N HN 0.090 nan 8.380 nan 0.000 0.463 5 P HA 0.090 nan 4.420 nan 0.000 0.227 5 P C 0.828 178.151 177.300 0.038 0.000 1.161 5 P CA 1.142 64.272 63.100 0.051 0.000 0.788 5 P CB 0.479 32.201 31.700 0.038 0.000 0.822 6 E N -0.307 119.908 120.200 0.025 0.000 2.244 6 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 6 E C 2.085 178.672 176.600 -0.021 0.000 0.939 6 E CA 0.249 56.653 56.400 0.007 0.000 0.884 6 E CB -0.221 29.482 29.700 0.005 0.000 0.850 6 E HN 0.218 nan 8.360 nan 0.000 0.481 7 R N 1.244 121.722 120.500 -0.037 0.000 2.236 7 R HA 0.049 4.389 4.340 -0.000 0.000 0.208 7 R C 2.319 178.455 176.300 -0.273 0.000 1.036 7 R CA 0.373 56.402 56.100 -0.118 0.000 1.001 7 R CB 0.194 30.438 30.300 -0.093 0.000 0.896 7 R HN -0.011 nan 8.270 nan 0.000 0.464 8 R N 0.040 120.414 120.500 -0.210 0.000 2.055 8 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 8 R C 1.733 178.027 176.300 -0.010 0.000 1.135 8 R CA 1.357 57.328 56.100 -0.216 0.000 0.959 8 R CB -0.287 30.011 30.300 -0.002 0.000 0.854 8 R HN 0.131 nan 8.270 nan 0.000 0.431 9 A N 0.140 122.976 122.820 0.025 0.000 2.259 9 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 9 A C 1.753 179.343 177.584 0.009 0.000 1.178 9 A CA 1.392 53.455 52.037 0.043 0.000 0.734 9 A CB -0.374 18.647 19.000 0.036 0.000 0.774 9 A HN 0.567 nan 8.150 nan 0.000 0.481 10 A N -1.332 121.474 122.820 -0.024 0.000 2.288 10 A HA 0.444 4.764 4.320 -0.000 0.000 0.216 10 A C 1.703 179.265 177.584 -0.036 0.000 1.199 10 A CA 0.136 52.152 52.037 -0.035 0.000 0.891 10 A CB -0.051 18.919 19.000 -0.050 0.000 0.923 10 A HN 0.390 nan 8.150 nan 0.000 0.500 11 L N -0.777 120.428 121.223 -0.030 0.000 2.270 11 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 11 L C 2.297 179.199 176.870 0.053 0.000 1.104 11 L CA 0.403 55.255 54.840 0.020 0.000 0.804 11 L CB -0.278 41.816 42.059 0.058 0.000 0.937 11 L HN 0.203 nan 8.230 nan 0.000 0.450 12 V N 0.690 120.642 119.914 0.064 0.000 2.255 12 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 12 V C 2.124 178.193 176.094 -0.042 0.000 1.051 12 V CA 2.123 64.419 62.300 -0.007 0.000 1.018 12 V CB -0.574 31.264 31.823 0.025 0.000 0.641 12 V HN 0.516 nan 8.190 nan 0.000 0.445 13 N N 0.529 119.214 118.700 -0.026 0.000 2.244 13 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 13 N C 1.754 177.240 175.510 -0.040 0.000 1.016 13 N CA 1.423 54.452 53.050 -0.035 0.000 0.866 13 N CB -0.588 37.882 38.487 -0.029 0.000 0.980 13 N HN 0.495 nan 8.380 nan 0.000 0.430 14 A N 0.676 123.476 122.820 -0.034 0.000 1.933 14 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 14 A C 2.296 179.847 177.584 -0.055 0.000 1.175 14 A CA 1.829 53.845 52.037 -0.034 0.000 0.628 14 A CB -0.809 18.180 19.000 -0.019 0.000 0.814 14 A HN 0.316 nan 8.150 nan 0.000 0.444 15 A N -0.032 122.739 122.820 -0.082 0.000 1.872 15 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 15 A C 2.110 179.618 177.584 -0.127 0.000 1.187 15 A CA 1.317 53.267 52.037 -0.144 0.000 0.614 15 A CB -0.593 18.265 19.000 -0.236 0.000 0.826 15 A HN 0.460 nan 8.150 nan 0.000 0.442 16 I N -0.121 120.390 120.570 -0.098 0.000 2.151 16 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 16 I C 2.539 178.623 176.117 -0.055 0.000 1.080 16 I CA 1.535 62.793 61.300 -0.071 0.000 1.339 16 I CB -0.426 37.539 38.000 -0.059 0.000 1.039 16 I HN 0.350 nan 8.210 nan 0.000 0.409 17 E N 0.453 120.623 120.200 -0.050 0.000 2.085 17 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 17 E C 2.398 178.976 176.600 -0.037 0.000 0.994 17 E CA 1.238 57.614 56.400 -0.039 0.000 0.801 17 E CB -0.396 29.284 29.700 -0.034 0.000 0.743 17 E HN 0.355 nan 8.360 nan 0.000 0.453 18 V N 1.516 121.400 119.914 -0.049 0.000 2.427 18 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 18 V C 2.548 178.616 176.094 -0.043 0.000 1.051 18 V CA 1.192 63.463 62.300 -0.049 0.000 1.048 18 V CB -0.488 31.294 31.823 -0.067 0.000 0.666 18 V HN 0.170 nan 8.190 nan 0.000 0.456 19 L N 0.088 121.279 121.223 -0.053 0.000 1.994 19 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 19 L C 2.731 179.600 176.870 -0.001 0.000 1.071 19 L CA 1.788 56.615 54.840 -0.022 0.000 0.745 19 L CB -0.740 41.307 42.059 -0.021 0.000 0.892 19 L HN 0.350 nan 8.230 nan 0.000 0.431 20 A N -0.203 122.612 122.820 -0.008 0.000 1.933 20 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 20 A C 2.353 179.937 177.584 0.000 0.000 1.175 20 A CA 1.584 53.621 52.037 0.001 0.000 0.628 20 A CB -0.413 18.584 19.000 -0.005 0.000 0.814 20 A HN 0.363 nan 8.150 nan 0.000 0.444 21 R N -1.288 119.208 120.500 -0.007 0.000 2.080 21 R HA 0.042 4.382 4.340 -0.000 0.000 0.222 21 R C 1.678 177.977 176.300 -0.003 0.000 1.107 21 R CA 1.193 57.290 56.100 -0.006 0.000 0.980 21 R CB -0.037 30.257 30.300 -0.010 0.000 0.879 21 R HN 0.434 nan 8.270 nan 0.000 0.439 22 E N -0.769 119.429 120.200 -0.003 0.000 2.332 22 E HA 0.204 4.554 4.350 -0.000 0.000 0.202 22 E C 0.787 177.393 176.600 0.010 0.000 0.877 22 E CA 0.750 57.151 56.400 0.001 0.000 0.979 22 E CB 1.164 30.862 29.700 -0.003 0.000 0.969 22 E HN 0.323 nan 8.360 nan 0.000 0.495 23 G N 0.402 109.212 108.800 0.016 0.000 2.384 23 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.668 23 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.668 23 G C 0.595 175.537 174.900 0.070 0.000 1.280 23 G CA 0.014 45.135 45.100 0.036 0.000 0.992 23 G HN 0.227 nan 8.290 nan 0.000 0.512 24 A N -0.674 122.210 122.820 0.107 0.000 1.873 24 A HA 0.328 4.648 4.320 -0.000 0.000 0.215 24 A C 2.880 180.589 177.584 0.207 0.000 1.186 24 A CA 3.550 55.721 52.037 0.223 0.000 0.616 24 A CB -1.087 17.983 19.000 0.117 0.000 0.823 24 A HN 2.315 nan 8.150 nan 0.000 0.442 25 R N -0.621 119.930 120.500 0.087 0.000 2.120 25 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 25 R C 2.387 178.717 176.300 0.050 0.000 1.123 25 R CA 1.944 58.078 56.100 0.057 0.000 0.975 25 R CB -2.004 28.309 30.300 0.021 0.000 0.866 25 R HN 0.737 nan 8.270 nan 0.000 0.446 26 G N -0.158 108.666 108.800 0.040 0.000 2.534 26 G HA2 0.162 4.122 3.960 -0.000 0.000 0.217 26 G HA3 0.162 4.122 3.960 -0.000 0.000 0.217 26 G C 0.654 175.550 174.900 -0.007 0.000 1.128 26 G CA 0.142 45.251 45.100 0.015 0.000 0.784 26 G HN 0.451 nan 8.290 nan 0.000 0.542 27 L N 2.045 123.266 121.223 -0.002 0.000 2.433 27 L HA 0.494 4.834 4.340 -0.000 0.000 0.284 27 L C 0.161 176.944 176.870 -0.145 0.000 1.120 27 L CA 0.279 55.048 54.840 -0.118 0.000 0.879 27 L CB 0.583 42.475 42.059 -0.279 0.000 1.232 27 L HN -0.066 nan 8.230 nan 0.000 0.454 28 T N 3.057 117.526 114.554 -0.142 0.000 2.901 28 T HA 0.352 4.702 4.350 -0.000 0.000 0.293 28 T C 1.093 175.724 174.700 -0.116 0.000 1.084 28 T CA -0.418 61.594 62.100 -0.147 0.000 1.008 28 T CB 0.693 69.542 68.868 -0.032 0.000 1.170 28 T HN 0.397 nan 8.240 nan 0.000 0.509 29 F N 0.927 120.881 119.950 0.007 0.000 2.171 29 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 29 F C 2.595 178.409 175.800 0.022 0.000 1.090 29 F CA 0.919 58.933 58.000 0.024 0.000 1.293 29 F CB 0.052 39.083 39.000 0.052 0.000 1.013 29 F HN 0.436 nan 8.300 nan 0.000 0.486 30 R N 0.387 121.010 120.500 0.206 0.000 2.070 30 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 30 R C 2.417 178.763 176.300 0.077 0.000 1.138 30 R CA 1.434 57.605 56.100 0.119 0.000 0.936 30 R CB -0.959 29.393 30.300 0.087 0.000 0.839 30 R HN 0.237 nan 8.270 nan 0.000 0.429 31 A N 0.805 123.655 122.820 0.050 0.000 2.067 31 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 31 A C 2.301 179.895 177.584 0.017 0.000 1.158 31 A CA 1.065 53.116 52.037 0.022 0.000 0.661 31 A CB -0.326 18.676 19.000 0.003 0.000 0.801 31 A HN 0.131 nan 8.150 nan 0.000 0.452 32 V N 0.311 120.244 119.914 0.032 0.000 2.515 32 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 32 V C 2.045 178.168 176.094 0.049 0.000 1.058 32 V CA 2.030 64.349 62.300 0.033 0.000 1.064 32 V CB -0.656 31.206 31.823 0.065 0.000 0.675 32 V HN 0.486 nan 8.190 nan 0.000 0.461 33 D N 0.429 120.870 120.400 0.068 0.000 2.084 33 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 33 D C 2.293 178.610 176.300 0.028 0.000 0.985 33 D CA 1.424 55.454 54.000 0.051 0.000 0.826 33 D CB -0.370 40.465 40.800 0.058 0.000 0.978 33 D HN 0.298 nan 8.370 nan 0.000 0.456 34 V N 1.228 121.158 119.914 0.026 0.000 2.250 34 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 34 V C 2.395 178.493 176.094 0.007 0.000 1.065 34 V CA 2.278 64.587 62.300 0.015 0.000 1.039 34 V CB -0.567 31.265 31.823 0.014 0.000 0.647 34 V HN 0.162 nan 8.190 nan 0.000 0.446 35 E N 0.275 120.477 120.200 0.004 0.000 2.358 35 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 35 E C 0.980 177.576 176.600 -0.007 0.000 1.010 35 E CA 0.614 57.011 56.400 -0.005 0.000 0.856 35 E CB -0.174 29.519 29.700 -0.012 0.000 0.795 35 E HN 0.697 nan 8.360 nan 0.000 0.504 36 A N 0.513 123.332 122.820 -0.002 0.000 2.425 36 A HA 0.123 4.443 4.320 -0.000 0.000 0.242 36 A C 0.438 178.013 177.584 -0.015 0.000 1.077 36 A CA 0.007 52.039 52.037 -0.009 0.000 0.781 36 A CB 0.135 19.133 19.000 -0.003 0.000 1.020 36 A HN 0.337 nan 8.150 nan 0.000 0.494 37 N N -0.416 118.269 118.700 -0.025 0.000 2.550 37 N HA 0.077 4.817 4.740 -0.000 0.000 0.186 37 N C -0.103 175.393 175.510 -0.025 0.000 1.110 37 N CA 0.934 53.968 53.050 -0.025 0.000 0.912 37 N CB 0.354 38.822 38.487 -0.032 0.000 0.968 37 N HN 0.387 nan 8.380 nan 0.000 0.448 38 V N 0.963 120.861 119.914 -0.026 0.000 2.558 38 V HA 0.344 4.464 4.120 -0.000 0.000 0.261 38 V C -2.641 173.450 176.094 -0.005 0.000 0.958 38 V CA -1.791 60.499 62.300 -0.016 0.000 0.852 38 V CB 1.464 33.274 31.823 -0.022 0.000 1.067 38 V HN -0.084 nan 8.190 nan 0.000 0.468 39 P HA 0.281 nan 4.420 nan 0.000 0.246 39 P C 0.752 178.060 177.300 0.014 0.000 1.686 39 P CA 0.749 63.854 63.100 0.009 0.000 0.867 39 P CB 0.221 31.925 31.700 0.006 0.000 1.733 40 K N 0.268 120.677 120.400 0.016 0.000 2.103 40 K HA 0.433 4.753 4.320 -0.000 0.000 0.215 40 K C 1.595 178.208 176.600 0.022 0.000 1.027 40 K CA 1.133 57.430 56.287 0.017 0.000 0.953 40 K CB -1.131 31.378 32.500 0.016 0.000 0.904 40 K HN 0.243 nan 8.250 nan 0.000 0.454 41 G N -0.684 108.131 108.800 0.024 0.000 5.284 41 G HA2 0.251 4.211 3.960 -0.000 0.000 0.236 41 G HA3 0.251 4.211 3.960 -0.000 0.000 0.236 41 G C 0.951 175.864 174.900 0.021 0.000 0.870 41 G CA 0.877 45.990 45.100 0.022 0.000 0.724 41 G HN 0.359 nan 8.290 nan 0.000 0.336 42 T N 1.049 115.628 114.554 0.043 0.000 2.812 42 T HA 0.043 4.393 4.350 -0.000 0.000 0.264 42 T C 2.796 177.565 174.700 0.115 0.000 1.042 42 T CA 1.602 63.751 62.100 0.081 0.000 1.140 42 T CB -0.033 68.877 68.868 0.071 0.000 0.870 42 T HN 0.422 nan 8.240 nan 0.000 0.445 43 A N 1.439 124.320 122.820 0.101 0.000 1.892 43 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 43 A C 2.547 180.147 177.584 0.027 0.000 1.188 43 A CA 2.113 54.262 52.037 0.186 0.000 0.631 43 A CB -1.253 17.941 19.000 0.324 0.000 0.822 43 A HN 0.430 nan 8.150 nan 0.000 0.447 44 S N 0.133 115.657 115.700 -0.293 0.000 2.462 44 S HA -0.143 4.327 4.470 -0.000 0.000 0.243 44 S C 1.114 175.516 174.600 -0.331 0.000 1.003 44 S CA 1.456 59.257 58.200 -0.665 0.000 0.970 44 S CB -0.558 62.331 63.200 -0.517 0.000 0.762 44 S HN 0.719 nan 8.310 nan 0.000 0.510 45 N N -0.604 117.999 118.700 -0.163 0.000 2.203 45 N HA 0.156 4.896 4.740 -0.000 0.000 0.207 45 N C -0.038 175.276 175.510 -0.328 0.000 1.130 45 N CA 0.112 53.046 53.050 -0.192 0.000 0.861 45 N CB 0.129 38.519 38.487 -0.162 0.000 1.005 45 N HN 0.459 nan 8.380 nan 0.000 0.507 46 Y N -0.738 119.357 120.300 -0.343 0.000 2.430 46 Y HA 0.359 4.909 4.550 0.000 0.000 0.254 46 Y C -0.310 175.057 175.900 -0.888 0.000 1.088 46 Y CA -0.186 57.536 58.100 -0.630 0.000 1.267 46 Y CB 0.647 38.610 38.460 -0.827 0.000 1.204 46 Y HN -0.181 nan 8.280 nan 0.000 0.515 47 F N -0.060 119.960 119.950 0.117 0.000 2.612 47 F HA 0.372 4.899 4.527 -0.000 0.000 0.332 47 F C -1.927 173.930 175.800 0.095 0.000 1.167 47 F CA -2.422 55.670 58.000 0.153 0.000 0.970 47 F CB 1.525 40.709 39.000 0.307 0.000 1.234 47 F HN -0.224 nan 8.300 nan 0.000 0.453 48 P HA -0.175 nan 4.420 nan 0.000 0.217 48 P C 0.060 177.505 177.300 0.241 0.000 1.158 48 P CA 1.593 64.785 63.100 0.153 0.000 0.887 48 P CB 0.190 31.973 31.700 0.137 0.000 0.792 49 S N -4.289 111.645 115.700 0.391 0.000 2.638 49 S HA 0.434 4.904 4.470 -0.000 0.000 0.274 49 S C 0.676 175.543 174.600 0.446 0.000 1.157 49 S CA -0.999 57.474 58.200 0.455 0.000 0.826 49 S CB 1.802 65.149 63.200 0.246 0.000 1.139 49 S HN -0.165 nan 8.310 nan 0.000 0.474 50 R N 0.311 120.892 120.500 0.134 0.000 2.105 50 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 50 R C 1.477 177.852 176.300 0.124 0.000 1.135 50 R CA 2.157 58.139 56.100 -0.196 0.000 0.967 50 R CB -0.682 29.501 30.300 -0.196 0.000 0.861 50 R HN 0.845 nan 8.270 nan 0.000 0.442 51 D N -0.021 120.473 120.400 0.157 0.000 2.123 51 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 51 D C 1.459 177.856 176.300 0.161 0.000 0.992 51 D CA 1.741 55.834 54.000 0.155 0.000 0.833 51 D CB -0.128 40.729 40.800 0.095 0.000 0.954 51 D HN 0.300 nan 8.370 nan 0.000 0.455 52 D N -1.334 119.165 120.400 0.166 0.000 2.234 52 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 52 D C 1.971 178.323 176.300 0.086 0.000 0.962 52 D CA 0.379 54.480 54.000 0.167 0.000 0.855 52 D CB -0.096 40.846 40.800 0.236 0.000 0.951 52 D HN 0.198 nan 8.370 nan 0.000 0.500 53 L N -0.275 120.929 121.223 -0.030 0.000 1.976 53 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 53 L C 1.832 178.483 176.870 -0.365 0.000 1.071 53 L CA 1.790 56.358 54.840 -0.453 0.000 0.746 53 L CB -1.181 40.557 42.059 -0.535 0.000 0.890 53 L HN 0.048 nan 8.230 nan 0.000 0.432 54 F N 0.442 120.275 119.950 -0.196 0.000 2.154 54 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 54 F C 2.284 178.030 175.800 -0.089 0.000 1.087 54 F CA 2.032 59.952 58.000 -0.134 0.000 1.274 54 F CB -0.782 38.160 39.000 -0.097 0.000 1.009 54 F HN 0.249 nan 8.300 nan 0.000 0.485 55 D N -0.612 119.864 120.400 0.126 0.000 2.144 55 D HA -0.152 4.487 4.640 -0.000 0.000 0.200 55 D C 2.497 178.826 176.300 0.050 0.000 0.978 55 D CA 1.492 55.542 54.000 0.083 0.000 0.833 55 D CB -0.312 40.541 40.800 0.087 0.000 0.961 55 D HN 0.346 nan 8.370 nan 0.000 0.470 56 Q N 0.157 119.962 119.800 0.007 0.000 2.002 56 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 56 Q C 2.457 178.457 176.000 0.000 0.000 0.988 56 Q CA 2.052 57.867 55.803 0.020 0.000 0.843 56 Q CB -1.301 27.424 28.738 -0.023 0.000 0.908 56 Q HN 0.279 nan 8.270 nan 0.000 0.420 57 V N 0.888 120.764 119.914 -0.063 0.000 2.332 57 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 57 V C 2.708 178.818 176.094 0.027 0.000 1.055 57 V CA 1.842 64.122 62.300 -0.033 0.000 1.038 57 V CB -1.519 30.255 31.823 -0.080 0.000 0.651 57 V HN 0.744 nan 8.190 nan 0.000 0.450 58 G N 0.095 108.924 108.800 0.050 0.000 2.503 58 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.221 58 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.221 58 G C 1.749 176.683 174.900 0.055 0.000 1.131 58 G CA 1.762 46.903 45.100 0.067 0.000 0.756 58 G HN 0.622 nan 8.290 nan 0.000 0.572 59 K N -0.360 120.069 120.400 0.048 0.000 2.314 59 K HA 0.422 4.742 4.320 -0.000 0.000 0.198 59 K C 2.444 179.072 176.600 0.048 0.000 1.045 59 K CA 1.410 57.722 56.287 0.041 0.000 0.988 59 K CB -0.574 31.953 32.500 0.045 0.000 0.783 59 K HN 0.582 nan 8.250 nan 0.000 0.484 60 R N 0.099 120.631 120.500 0.053 0.000 2.265 60 R HA 0.401 4.741 4.340 -0.000 0.000 0.194 60 R C 2.059 178.398 176.300 0.066 0.000 0.931 60 R CA 0.855 56.986 56.100 0.053 0.000 1.032 60 R CB -0.770 29.555 30.300 0.041 0.000 0.980 60 R HN 0.444 nan 8.270 nan 0.000 0.497 61 I N 0.546 121.171 120.570 0.091 0.000 2.226 61 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 61 I C 1.535 177.709 176.117 0.096 0.000 1.100 61 I CA 1.520 62.875 61.300 0.092 0.000 1.374 61 I CB -0.187 37.885 38.000 0.121 0.000 1.057 61 I HN 0.490 nan 8.210 nan 0.000 0.413 62 H N 0.743 119.815 119.070 0.004 0.000 2.567 62 H HA 0.108 4.664 4.556 0.000 0.000 0.276 62 H C 2.072 177.395 175.328 -0.008 0.000 1.016 62 H CA 1.104 57.156 56.048 0.006 0.000 1.186 62 H CB -0.317 29.465 29.762 0.033 0.000 1.351 62 H HN 0.601 nan 8.280 nan 0.000 0.605 63 E N 0.646 120.886 120.200 0.066 0.000 2.230 63 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 63 E C 1.954 178.535 176.600 -0.031 0.000 0.987 63 E CA 0.583 56.996 56.400 0.022 0.000 0.841 63 E CB -0.140 29.575 29.700 0.025 0.000 0.783 63 E HN 0.394 nan 8.360 nan 0.000 0.481 64 R N -0.865 119.593 120.500 -0.070 0.000 2.334 64 R HA 0.409 4.749 4.340 -0.000 0.000 0.216 64 R C 0.882 177.040 176.300 -0.237 0.000 0.905 64 R CA 0.553 56.577 56.100 -0.126 0.000 1.064 64 R CB -0.159 30.071 30.300 -0.116 0.000 1.046 64 R HN 0.452 nan 8.270 nan 0.000 0.508 82 L N 2.703 123.953 121.223 0.046 0.000 2.083 82 L HA 0.089 4.429 4.340 -0.000 0.000 0.209 82 L C 1.699 178.607 176.870 0.064 0.000 1.083 82 L CA 2.065 56.942 54.840 0.062 0.000 0.752 82 L CB -0.377 41.712 42.059 0.051 0.000 0.899 82 L HN 0.135 nan 8.230 nan 0.000 0.433 83 E N -0.829 119.402 120.200 0.051 0.000 2.160 83 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 83 E C 2.104 178.744 176.600 0.067 0.000 0.991 83 E CA 1.455 57.885 56.400 0.050 0.000 0.810 83 E CB -0.237 29.486 29.700 0.039 0.000 0.742 83 E HN 0.398 nan 8.360 nan 0.000 0.466 84 L N 0.295 121.562 121.223 0.073 0.000 2.095 84 L HA -0.015 4.325 4.340 -0.000 0.000 0.204 84 L C 2.214 179.166 176.870 0.135 0.000 1.080 84 L CA 1.385 56.280 54.840 0.091 0.000 0.759 84 L CB -0.462 41.641 42.059 0.072 0.000 0.914 84 L HN 0.059 nan 8.230 nan 0.000 0.439 85 A N -0.043 122.860 122.820 0.138 0.000 1.873 85 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 85 A C 2.256 179.951 177.584 0.186 0.000 1.193 85 A CA 2.352 54.501 52.037 0.187 0.000 0.629 85 A CB -0.985 18.123 19.000 0.179 0.000 0.826 85 A HN 0.433 nan 8.150 nan 0.000 0.447 86 I N -0.744 119.899 120.570 0.123 0.000 2.091 86 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 86 I C 2.656 178.824 176.117 0.084 0.000 1.061 86 I CA 2.051 63.402 61.300 0.084 0.000 1.317 86 I CB -0.379 37.654 38.000 0.055 0.000 1.031 86 I HN 0.552 nan 8.210 nan 0.000 0.401 87 E N 0.205 120.463 120.200 0.097 0.000 2.153 87 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 87 E C 1.020 177.690 176.600 0.117 0.000 0.988 87 E CA 0.649 57.102 56.400 0.090 0.000 0.811 87 E CB -0.029 29.723 29.700 0.087 0.000 0.746 87 E HN 0.372 nan 8.360 nan 0.000 0.466 91 G N 1.352 110.116 108.800 -0.060 0.000 2.394 91 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.214 91 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.214 91 G C 1.250 176.067 174.900 -0.137 0.000 1.176 91 G CA 0.943 45.998 45.100 -0.076 0.000 0.786 91 G HN 0.110 nan 8.290 nan 0.000 0.533 92 L N -0.124 120.926 121.223 -0.288 0.000 2.043 92 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 92 L C 2.431 179.244 176.870 -0.095 0.000 1.075 92 L CA 1.803 56.482 54.840 -0.268 0.000 0.752 92 L CB -0.585 41.188 42.059 -0.478 0.000 0.891 92 L HN 0.261 nan 8.230 nan 0.000 0.432 93 F N -0.337 119.489 119.950 -0.206 0.000 2.407 93 F HA 0.099 4.626 4.527 -0.000 0.000 0.299 93 F C 2.034 177.719 175.800 -0.190 0.000 1.097 93 F CA 1.004 58.882 58.000 -0.202 0.000 1.422 93 F CB -0.599 38.280 39.000 -0.201 0.000 1.067 93 F HN 0.076 nan 8.300 nan 0.000 0.539 94 G N 0.068 108.742 108.800 -0.210 0.000 2.403 94 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 94 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 94 G C 1.653 176.417 174.900 -0.227 0.000 1.154 94 G CA 0.085 45.033 45.100 -0.253 0.000 0.784 94 G HN 0.302 nan 8.290 nan 0.000 0.538 95 R N 0.411 120.823 120.500 -0.146 0.000 2.386 95 R HA 0.235 4.575 4.340 -0.000 0.000 0.216 95 R C 1.701 177.970 176.300 -0.051 0.000 1.119 95 R CA -0.118 55.932 56.100 -0.083 0.000 1.158 95 R CB -0.341 29.932 30.300 -0.046 0.000 1.057 95 R HN 0.488 nan 8.270 nan 0.000 0.489 96 I N -1.021 119.458 120.570 -0.150 0.000 2.494 96 I HA -0.142 4.028 4.170 -0.000 0.000 0.250 96 I C 1.139 177.251 176.117 -0.009 0.000 1.112 96 I CA 1.060 62.305 61.300 -0.092 0.000 1.438 96 I CB 0.230 37.937 38.000 -0.488 0.000 1.111 96 I HN 0.122 nan 8.210 nan 0.000 0.431 97 T N 0.747 115.251 114.554 -0.084 0.000 2.904 97 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 97 T C 1.892 176.588 174.700 -0.007 0.000 1.059 97 T CA 1.011 63.099 62.100 -0.019 0.000 1.137 97 T CB -0.207 68.645 68.868 -0.026 0.000 0.879 97 T HN 0.324 nan 8.240 nan 0.000 0.467 98 R N 1.394 121.880 120.500 -0.024 0.000 2.057 98 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 98 R C 1.100 177.383 176.300 -0.029 0.000 1.136 98 R CA 1.436 57.520 56.100 -0.026 0.000 0.952 98 R CB -0.069 30.210 30.300 -0.035 0.000 0.848 98 R HN 0.260 nan 8.270 nan 0.000 0.430 99 D N 0.534 120.914 120.400 -0.033 0.000 2.344 99 D HA -0.063 4.577 4.640 -0.000 0.000 0.242 99 D C 1.240 177.515 176.300 -0.042 0.000 1.159 99 D CA 0.039 53.973 54.000 -0.110 0.000 0.859 99 D CB 0.102 40.758 40.800 -0.240 0.000 0.925 99 D HN 0.289 nan 8.370 nan 0.000 0.510 100 R N 0.837 121.373 120.500 0.060 0.000 2.134 100 R HA -0.198 4.142 4.340 -0.000 0.000 0.248 100 R C 1.723 178.064 176.300 0.068 0.000 1.143 100 R CA 1.881 58.046 56.100 0.108 0.000 0.957 100 R CB -0.262 30.071 30.300 0.054 0.000 0.867 100 R HN -0.044 nan 8.270 nan 0.000 0.441 101 T N -0.673 113.879 114.554 -0.003 0.000 2.821 101 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 101 T C 1.591 176.263 174.700 -0.046 0.000 1.046 101 T CA 1.310 63.398 62.100 -0.020 0.000 1.139 101 T CB -0.391 68.457 68.868 -0.033 0.000 0.871 101 T HN 0.644 nan 8.240 nan 0.000 0.454 102 G N -0.389 108.335 108.800 -0.126 0.000 2.402 102 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 102 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 102 G C 1.223 176.035 174.900 -0.147 0.000 1.162 102 G CA 0.357 45.347 45.100 -0.184 0.000 0.777 102 G HN 0.533 nan 8.290 nan 0.000 0.539 103 Y N 0.350 120.625 120.300 -0.042 0.000 2.224 103 Y HA 0.015 4.565 4.550 -0.000 0.000 0.289 103 Y C 2.749 178.638 175.900 -0.018 0.000 1.146 103 Y CA 0.463 58.540 58.100 -0.038 0.000 1.182 103 Y CB -0.116 38.322 38.460 -0.038 0.000 0.983 103 Y HN 0.072 nan 8.280 nan 0.000 0.524 104 L N -0.951 120.355 121.223 0.139 0.000 2.109 104 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 104 L C 2.696 179.599 176.870 0.054 0.000 1.086 104 L CA 0.847 55.736 54.840 0.081 0.000 0.760 104 L CB -0.671 41.422 42.059 0.056 0.000 0.910 104 L HN 0.205 nan 8.230 nan 0.000 0.437 105 A N 0.001 122.841 122.820 0.034 0.000 1.930 105 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 105 A C 2.185 179.799 177.584 0.050 0.000 1.175 105 A CA 1.376 53.429 52.037 0.028 0.000 0.627 105 A CB -0.624 18.375 19.000 -0.003 0.000 0.815 105 A HN 0.305 nan 8.150 nan 0.000 0.443 106 L N -0.418 120.837 121.223 0.054 0.000 2.013 106 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 106 L C 2.391 179.311 176.870 0.083 0.000 1.073 106 L CA 2.273 57.161 54.840 0.080 0.000 0.753 106 L CB -0.742 41.373 42.059 0.093 0.000 0.890 106 L HN 0.351 nan 8.230 nan 0.000 0.432 107 Q N -0.140 119.706 119.800 0.076 0.000 2.061 107 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 107 Q C 2.156 178.186 176.000 0.049 0.000 0.984 107 Q CA 1.713 57.550 55.803 0.058 0.000 0.846 107 Q CB -0.430 28.337 28.738 0.048 0.000 0.902 107 Q HN 0.616 nan 8.270 nan 0.000 0.421 108 E N 0.438 120.670 120.200 0.054 0.000 2.110 108 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 108 E C 2.262 178.903 176.600 0.070 0.000 0.988 108 E CA 0.597 57.031 56.400 0.057 0.000 0.804 108 E CB -0.175 29.565 29.700 0.068 0.000 0.745 108 E HN 0.363 nan 8.360 nan 0.000 0.458 109 L N 0.359 121.634 121.223 0.087 0.000 2.027 109 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 109 L C 2.736 179.633 176.870 0.046 0.000 1.074 109 L CA 1.089 55.985 54.840 0.094 0.000 0.745 109 L CB -0.395 41.732 42.059 0.113 0.000 0.898 109 L HN 0.052 nan 8.230 nan 0.000 0.433 110 R N 0.094 120.624 120.500 0.050 0.000 2.096 110 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 110 R C 2.288 178.593 176.300 0.009 0.000 1.139 110 R CA 1.405 57.527 56.100 0.036 0.000 0.952 110 R CB -0.475 29.853 30.300 0.047 0.000 0.854 110 R HN 0.338 nan 8.270 nan 0.000 0.436 111 L N 0.019 121.244 121.223 0.004 0.000 2.093 111 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 111 L C 2.431 179.273 176.870 -0.047 0.000 1.085 111 L CA 1.038 55.869 54.840 -0.014 0.000 0.755 111 L CB -0.333 41.722 42.059 -0.007 0.000 0.904 111 L HN 0.124 nan 8.230 nan 0.000 0.435 112 E N 0.626 120.785 120.200 -0.069 0.000 2.204 112 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 112 E C 2.107 178.609 176.600 -0.163 0.000 0.989 112 E CA 1.213 57.515 56.400 -0.164 0.000 0.824 112 E CB -0.040 29.489 29.700 -0.285 0.000 0.756 112 E HN 0.369 nan 8.360 nan 0.000 0.477 113 A N -0.051 122.712 122.820 -0.094 0.000 1.933 113 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 113 A C 2.397 179.945 177.584 -0.059 0.000 1.175 113 A CA 1.529 53.525 52.037 -0.067 0.000 0.628 113 A CB -0.720 18.267 19.000 -0.021 0.000 0.814 113 A HN 0.194 nan 8.150 nan 0.000 0.444 114 V N -0.239 119.645 119.914 -0.050 0.000 2.453 114 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 114 V C 2.502 178.562 176.094 -0.056 0.000 1.068 114 V CA 2.347 64.621 62.300 -0.042 0.000 1.070 114 V CB -0.810 30.994 31.823 -0.032 0.000 0.664 114 V HN 0.557 nan 8.190 nan 0.000 0.461 115 R N -0.876 119.573 120.500 -0.085 0.000 2.265 115 R HA 0.230 4.570 4.340 -0.000 0.000 0.194 115 R C 0.582 176.817 176.300 -0.108 0.000 0.931 115 R CA 0.073 56.117 56.100 -0.094 0.000 1.032 115 R CB 0.333 30.566 30.300 -0.113 0.000 0.980 115 R HN 0.395 nan 8.270 nan 0.000 0.497 116 R N 0.615 121.038 120.500 -0.128 0.000 2.422 116 R HA 0.211 4.551 4.340 -0.000 0.000 0.307 116 R C -2.225 174.030 176.300 -0.075 0.000 1.004 116 R CA -1.802 54.225 56.100 -0.121 0.000 0.882 116 R CB 1.723 31.903 30.300 -0.199 0.000 1.164 116 R HN -0.114 nan 8.270 nan 0.000 0.489 117 P HA -0.161 nan 4.420 nan 0.000 0.218 117 P C 0.924 178.214 177.300 -0.016 0.000 1.149 117 P CA 0.902 63.986 63.100 -0.027 0.000 0.817 117 P CB 0.497 32.187 31.700 -0.018 0.000 0.785 118 E N -0.046 120.147 120.200 -0.013 0.000 2.047 118 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 118 E C 1.812 178.418 176.600 0.009 0.000 0.987 118 E CA 0.807 57.210 56.400 0.005 0.000 0.799 118 E CB -1.271 28.439 29.700 0.018 0.000 0.752 118 E HN -0.002 nan 8.360 nan 0.000 0.449 119 L N 1.074 122.295 121.223 -0.003 0.000 2.012 119 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 119 L C 2.471 179.343 176.870 0.004 0.000 1.073 119 L CA 2.177 57.021 54.840 0.006 0.000 0.748 119 L CB -0.632 41.408 42.059 -0.033 0.000 0.891 119 L HN 0.115 nan 8.230 nan 0.000 0.431 120 R N -1.308 119.185 120.500 -0.012 0.000 2.091 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 120 R C 2.035 178.337 176.300 0.003 0.000 1.136 120 R CA 2.108 58.205 56.100 -0.005 0.000 0.959 120 R CB -0.443 29.849 30.300 -0.013 0.000 0.856 120 R HN 0.470 nan 8.270 nan 0.000 0.437 121 T N -0.187 114.369 114.554 0.003 0.000 2.708 121 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 121 T C 1.750 176.455 174.700 0.008 0.000 1.037 121 T CA 1.951 64.055 62.100 0.005 0.000 1.146 121 T CB -0.412 68.460 68.868 0.007 0.000 0.865 121 T HN 0.376 nan 8.240 nan 0.000 0.435 122 T N 2.186 116.749 114.554 0.014 0.000 2.674 122 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 122 T C 1.908 176.616 174.700 0.013 0.000 1.039 122 T CA 0.766 62.877 62.100 0.018 0.000 1.150 122 T CB -0.497 68.391 68.868 0.032 0.000 0.864 122 T HN 0.039 nan 8.240 nan 0.000 0.427 123 L N 1.088 122.323 121.223 0.021 0.000 2.046 123 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 123 L C 2.646 179.520 176.870 0.008 0.000 1.077 123 L CA 1.793 56.648 54.840 0.026 0.000 0.747 123 L CB -1.261 40.825 42.059 0.045 0.000 0.896 123 L HN 0.244 nan 8.230 nan 0.000 0.432 124 T N -0.535 114.023 114.554 0.007 0.000 2.720 124 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 124 T C 1.987 176.675 174.700 -0.021 0.000 1.037 124 T CA 1.486 63.585 62.100 -0.002 0.000 1.144 124 T CB -0.164 68.705 68.868 0.001 0.000 0.864 124 T HN 0.349 nan 8.240 nan 0.000 0.444 125 R N 0.634 121.121 120.500 -0.022 0.000 2.070 125 R HA -0.059 4.281 4.340 -0.000 0.000 0.233 125 R C 2.791 179.056 176.300 -0.059 0.000 1.137 125 R CA 1.690 57.771 56.100 -0.031 0.000 0.945 125 R CB -1.180 29.109 30.300 -0.018 0.000 0.845 125 R HN 0.347 nan 8.270 nan 0.000 0.430 126 T N 1.960 116.470 114.554 -0.073 0.000 2.665 126 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 126 T C 2.026 176.575 174.700 -0.251 0.000 1.035 126 T CA 1.450 63.464 62.100 -0.143 0.000 1.151 126 T CB -0.198 68.592 68.868 -0.130 0.000 0.862 126 T HN 0.167 nan 8.240 nan 0.000 0.438 127 I N 0.614 121.063 120.570 -0.202 0.000 2.233 127 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 127 I C 2.780 178.819 176.117 -0.130 0.000 1.093 127 I CA 0.834 62.029 61.300 -0.176 0.000 1.380 127 I CB -0.394 37.609 38.000 0.005 0.000 1.067 127 I HN 0.186 nan 8.210 nan 0.000 0.413 128 S N 0.417 116.059 115.700 -0.097 0.000 2.359 128 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 128 S C 1.880 176.428 174.600 -0.087 0.000 1.035 128 S CA 1.589 59.734 58.200 -0.091 0.000 1.018 128 S CB -0.241 62.923 63.200 -0.059 0.000 0.876 128 S HN 0.444 nan 8.310 nan 0.000 0.448 129 E N 0.897 121.051 120.200 -0.077 0.000 2.072 129 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 129 E C 2.129 178.698 176.600 -0.051 0.000 0.985 129 E CA 0.583 56.950 56.400 -0.055 0.000 0.801 129 E CB -0.196 29.478 29.700 -0.045 0.000 0.750 129 E HN 0.427 nan 8.360 nan 0.000 0.452 130 N N 0.855 119.507 118.700 -0.080 0.000 2.104 130 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 130 N C 2.001 177.500 175.510 -0.019 0.000 1.024 130 N CA 0.736 53.764 53.050 -0.038 0.000 0.853 130 N CB 0.036 38.486 38.487 -0.062 0.000 1.008 130 N HN 0.075 nan 8.380 nan 0.000 0.424 131 L N 2.161 123.331 121.223 -0.087 0.000 2.056 131 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 131 L C 2.342 179.166 176.870 -0.077 0.000 1.078 131 L CA 1.637 56.389 54.840 -0.147 0.000 0.749 131 L CB -0.755 41.094 42.059 -0.350 0.000 0.901 131 L HN 0.024 nan 8.230 nan 0.000 0.433 132 K N -0.618 119.747 120.400 -0.058 0.000 2.044 132 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 132 K C 2.248 178.860 176.600 0.021 0.000 1.049 132 K CA 1.773 58.048 56.287 -0.020 0.000 0.927 132 K CB -0.063 32.425 32.500 -0.019 0.000 0.713 132 K HN 0.350 nan 8.250 nan 0.000 0.443 133 R N 0.358 120.875 120.500 0.029 0.000 2.096 133 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 133 R C 1.868 178.239 176.300 0.119 0.000 1.127 133 R CA 1.534 57.675 56.100 0.068 0.000 0.968 133 R CB -0.212 30.122 30.300 0.056 0.000 0.861 133 R HN 0.304 nan 8.270 nan 0.000 0.440 134 D N 0.718 121.175 120.400 0.095 0.000 2.144 134 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 134 D C 1.957 178.371 176.300 0.190 0.000 0.978 134 D CA 1.031 55.114 54.000 0.138 0.000 0.833 134 D CB -0.122 40.735 40.800 0.095 0.000 0.961 134 D HN 0.232 nan 8.370 nan 0.000 0.470 135 I N 1.268 121.905 120.570 0.113 0.000 2.179 135 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 135 I C 2.655 178.863 176.117 0.151 0.000 1.088 135 I CA 1.367 62.736 61.300 0.114 0.000 1.357 135 I CB -0.562 37.465 38.000 0.045 0.000 1.051 135 I HN 0.005 nan 8.210 nan 0.000 0.409 136 G N 0.682 109.553 108.800 0.118 0.000 2.446 136 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 136 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 136 G C 1.653 176.621 174.900 0.113 0.000 1.168 136 G CA 0.800 45.957 45.100 0.095 0.000 0.771 136 G HN 0.345 nan 8.290 nan 0.000 0.551 137 F N 1.058 121.035 119.950 0.044 0.000 2.065 137 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 137 F C 2.496 178.325 175.800 0.048 0.000 1.112 137 F CA 2.430 60.452 58.000 0.037 0.000 1.212 137 F CB -0.518 38.505 39.000 0.038 0.000 0.975 137 F HN 0.316 nan 8.300 nan 0.000 0.476 138 H N 0.087 119.298 119.070 0.236 0.000 2.319 138 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 138 H C 2.144 177.455 175.328 -0.028 0.000 1.092 138 H CA 2.566 58.683 56.048 0.116 0.000 1.302 138 H CB -0.470 29.384 29.762 0.154 0.000 1.373 138 H HN 0.365 nan 8.280 nan 0.000 0.497 139 L N -0.077 121.175 121.223 0.047 0.000 2.131 139 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 139 L C 1.656 178.451 176.870 -0.125 0.000 1.092 139 L CA 1.286 56.110 54.840 -0.027 0.000 0.759 139 L CB -0.205 41.875 42.059 0.034 0.000 0.903 139 L HN 0.369 nan 8.230 nan 0.000 0.435 140 D N -1.089 119.209 120.400 -0.169 0.000 2.289 140 D HA -0.098 4.542 4.640 -0.000 0.000 0.207 140 D C 2.356 178.461 176.300 -0.325 0.000 0.966 140 D CA 1.250 55.120 54.000 -0.217 0.000 0.868 140 D CB 0.040 40.716 40.800 -0.206 0.000 0.943 140 D HN 0.282 nan 8.370 nan 0.000 0.514 141 S N -0.307 115.112 115.700 -0.468 0.000 2.419 141 S HA -0.001 4.469 4.470 -0.000 0.000 0.233 141 S C 1.951 176.374 174.600 -0.295 0.000 1.016 141 S CA 1.381 59.284 58.200 -0.495 0.000 0.974 141 S CB -0.253 62.622 63.200 -0.542 0.000 0.786 141 S HN 0.318 nan 8.310 nan 0.000 0.492 142 G N 0.553 109.198 108.800 -0.258 0.000 2.176 142 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 142 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 142 G C 0.021 174.814 174.900 -0.178 0.000 0.979 142 G CA 0.263 45.255 45.100 -0.180 0.000 0.641 142 G HN 0.571 nan 8.290 nan 0.000 0.530 143 L N 2.591 123.652 121.223 -0.269 0.000 2.483 143 L HA 0.343 4.683 4.340 -0.000 0.000 0.275 143 L C -0.822 175.950 176.870 -0.164 0.000 1.220 143 L CA -1.403 53.308 54.840 -0.215 0.000 0.833 143 L CB 0.179 42.085 42.059 -0.254 0.000 1.102 143 L HN 0.062 nan 8.230 nan 0.000 0.490 144 P HA 0.372 nan 4.420 nan 0.000 0.274 144 P C -0.189 177.232 177.300 0.201 0.000 1.237 144 P CA -0.014 63.116 63.100 0.049 0.000 0.793 144 P CB 1.140 32.870 31.700 0.051 0.000 0.977 145 G N 0.889 109.805 108.800 0.193 0.000 2.406 145 G HA2 0.270 4.230 3.960 -0.000 0.000 0.680 145 G HA3 0.270 4.230 3.960 -0.000 0.000 0.680 145 G C -1.492 173.535 174.900 0.211 0.000 1.338 145 G CA -0.321 44.930 45.100 0.252 0.000 0.941 145 G HN 0.756 nan 8.290 nan 0.000 0.633 146 D N -1.043 119.426 120.400 0.116 0.000 2.726 146 D HA 0.505 5.145 4.640 -0.000 0.000 0.241 146 D C 1.519 177.850 176.300 0.052 0.000 1.150 146 D CA -0.762 53.289 54.000 0.085 0.000 1.089 146 D CB 0.355 41.184 40.800 0.049 0.000 1.260 146 D HN 0.449 nan 8.370 nan 0.000 0.637 147 R N -0.401 120.119 120.500 0.034 0.000 2.081 147 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 147 R C 2.255 178.551 176.300 -0.007 0.000 1.131 147 R CA 1.510 57.618 56.100 0.013 0.000 0.960 147 R CB -0.389 29.918 30.300 0.012 0.000 0.856 147 R HN 0.340 nan 8.270 nan 0.000 0.436 148 S N -0.112 115.588 115.700 0.000 0.000 2.387 148 S HA -0.159 4.311 4.470 -0.000 0.000 0.230 148 S C 1.822 176.413 174.600 -0.014 0.000 1.035 148 S CA 1.814 60.014 58.200 -0.000 0.000 1.014 148 S CB -0.267 62.937 63.200 0.006 0.000 0.836 148 S HN 0.423 nan 8.310 nan 0.000 0.466 149 T N 1.792 116.324 114.554 -0.038 0.000 2.665 149 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 149 T C 1.883 176.513 174.700 -0.118 0.000 1.035 149 T CA 1.586 63.635 62.100 -0.085 0.000 1.151 149 T CB -0.405 68.380 68.868 -0.139 0.000 0.862 149 T HN 0.247 nan 8.240 nan 0.000 0.438 150 V N 0.936 120.764 119.914 -0.144 0.000 2.488 150 V HA 0.085 4.205 4.120 -0.000 0.000 0.246 150 V C 1.535 177.645 176.094 0.026 0.000 1.046 150 V CA 0.758 63.001 62.300 -0.094 0.000 1.053 150 V CB -0.681 31.089 31.823 -0.087 0.000 0.679 150 V HN 0.342 nan 8.190 nan 0.000 0.458 154 Y N 1.911 122.207 120.300 -0.006 0.000 2.145 154 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 154 Y C 2.135 178.039 175.900 0.005 0.000 1.145 154 Y CA 2.216 60.324 58.100 0.013 0.000 1.148 154 Y CB -0.084 38.391 38.460 0.025 0.000 0.981 154 Y HN 0.050 nan 8.280 nan 0.000 0.507 155 L N 0.320 121.515 121.223 -0.047 0.000 2.005 155 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 155 L C 2.061 178.840 176.870 -0.153 0.000 1.072 155 L CA 0.548 55.303 54.840 -0.143 0.000 0.744 155 L CB -1.204 40.870 42.059 0.025 0.000 0.895 155 L HN 0.305 nan 8.230 nan 0.000 0.433 159 A N 0.924 123.652 122.820 -0.153 0.000 1.929 159 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 159 A C 2.073 179.609 177.584 -0.080 0.000 1.176 159 A CA 1.164 53.141 52.037 -0.100 0.000 0.628 159 A CB -0.437 18.512 19.000 -0.085 0.000 0.816 159 A HN 0.185 nan 8.150 nan 0.000 0.444 160 L N 0.181 121.342 121.223 -0.103 0.000 2.012 160 L HA -0.147 4.192 4.340 -0.000 0.000 0.210 160 L C 2.218 179.113 176.870 0.043 0.000 1.073 160 L CA 1.853 56.637 54.840 -0.093 0.000 0.748 160 L CB -0.452 41.462 42.059 -0.242 0.000 0.891 160 L HN 0.439 nan 8.230 nan 0.000 0.431 161 I N -1.792 118.772 120.570 -0.009 0.000 2.179 161 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 161 I C 2.309 178.395 176.117 -0.052 0.000 1.088 161 I CA 1.226 62.493 61.300 -0.055 0.000 1.357 161 I CB -0.354 37.410 38.000 -0.395 0.000 1.051 161 I HN 0.070 nan 8.210 nan 0.000 0.409 162 V N 0.536 120.407 119.914 -0.072 0.000 2.343 162 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 162 V C 2.474 178.571 176.094 0.005 0.000 1.051 162 V CA 2.100 64.380 62.300 -0.033 0.000 1.036 162 V CB -0.619 31.181 31.823 -0.038 0.000 0.654 162 V HN 0.406 nan 8.190 nan 0.000 0.451 163 E N -0.276 119.934 120.200 0.017 0.000 2.038 163 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 163 E C 2.314 178.943 176.600 0.048 0.000 1.000 163 E CA 1.669 58.084 56.400 0.025 0.000 0.803 163 E CB -0.413 29.300 29.700 0.022 0.000 0.750 163 E HN 0.692 nan 8.360 nan 0.000 0.448 164 H N 0.093 119.187 119.070 0.041 0.000 2.352 164 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 164 H C 2.004 177.330 175.328 -0.004 0.000 1.097 164 H CA 1.785 57.864 56.048 0.052 0.000 1.311 164 H CB -0.071 29.767 29.762 0.127 0.000 1.377 164 H HN 0.224 nan 8.280 nan 0.000 0.504 165 L N 0.221 121.474 121.223 0.050 0.000 2.240 165 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 165 L C 2.703 179.550 176.870 -0.038 0.000 1.106 165 L CA 1.379 56.222 54.840 0.006 0.000 0.793 165 L CB -0.195 41.893 42.059 0.049 0.000 0.927 165 L HN 0.404 nan 8.230 nan 0.000 0.446 166 T N -2.923 111.612 114.554 -0.033 0.000 2.988 166 T HA 0.147 4.497 4.350 -0.000 0.000 0.240 166 T C 0.878 175.548 174.700 -0.050 0.000 1.014 166 T CA 0.100 62.180 62.100 -0.032 0.000 1.155 166 T CB -0.092 68.767 68.868 -0.016 0.000 0.872 166 T HN 0.081 nan 8.240 nan 0.000 0.440 167 L N 2.914 124.105 121.223 -0.053 0.000 2.502 167 L HA 0.404 4.744 4.340 -0.000 0.000 0.247 167 L C -1.906 174.916 176.870 -0.080 0.000 1.180 167 L CA -2.075 52.732 54.840 -0.056 0.000 0.956 167 L CB 1.613 43.652 42.059 -0.033 0.000 1.282 167 L HN 0.066 nan 8.230 nan 0.000 0.470 168 P HA -0.153 nan 4.420 nan 0.000 0.219 168 P C 1.539 178.782 177.300 -0.094 0.000 1.146 168 P CA 1.194 64.165 63.100 -0.216 0.000 0.808 168 P CB 0.340 31.834 31.700 -0.344 0.000 0.779 169 G N 0.213 108.973 108.800 -0.067 0.000 2.498 169 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 169 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 169 G C 1.621 176.510 174.900 -0.019 0.000 1.119 169 G CA 0.333 45.412 45.100 -0.035 0.000 0.766 169 G HN 0.203 nan 8.290 nan 0.000 0.552 170 V N 0.334 120.237 119.914 -0.018 0.000 2.548 170 V HA 0.027 4.147 4.120 -0.000 0.000 0.249 170 V C 2.422 178.517 176.094 0.001 0.000 1.055 170 V CA 1.157 63.451 62.300 -0.009 0.000 1.065 170 V CB -0.089 31.727 31.823 -0.011 0.000 0.681 170 V HN 0.365 nan 8.190 nan 0.000 0.462 171 L N -0.451 120.783 121.223 0.017 0.000 2.640 171 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 171 L C 2.133 179.028 176.870 0.042 0.000 1.123 171 L CA 0.258 55.119 54.840 0.035 0.000 0.900 171 L CB -0.220 41.889 42.059 0.083 0.000 1.146 171 L HN 0.336 nan 8.230 nan 0.000 0.484 172 E N 1.443 121.659 120.200 0.028 0.000 2.114 172 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 172 E C 1.904 178.518 176.600 0.023 0.000 1.008 172 E CA 1.487 57.903 56.400 0.027 0.000 0.810 172 E CB -0.020 29.686 29.700 0.009 0.000 0.739 172 E HN 0.484 nan 8.360 nan 0.000 0.456 173 G N 0.258 109.066 108.800 0.013 0.000 3.088 173 G HA2 0.120 4.080 3.960 -0.000 0.000 0.212 173 G HA3 0.120 4.080 3.960 -0.000 0.000 0.212 173 G C 0.047 174.951 174.900 0.007 0.000 1.173 173 G CA -0.186 44.919 45.100 0.008 0.000 0.779 173 G HN 0.049 nan 8.290 nan 0.000 0.540 174 V N 1.003 120.923 119.914 0.011 0.000 2.407 174 V HA 0.189 4.309 4.120 -0.000 0.000 0.278 174 V C -0.407 175.689 176.094 0.003 0.000 1.037 174 V CA -1.076 61.224 62.300 -0.001 0.000 0.900 174 V CB 1.863 33.678 31.823 -0.012 0.000 0.983 174 V HN 0.109 nan 8.190 nan 0.000 0.459 175 D N 3.770 124.165 120.400 -0.009 0.000 2.455 175 D HA 0.031 4.671 4.640 -0.000 0.000 0.234 175 D C 1.530 177.809 176.300 -0.036 0.000 1.224 175 D CA 0.247 54.241 54.000 -0.010 0.000 0.999 175 D CB 1.008 41.802 40.800 -0.011 0.000 1.072 175 D HN 0.776 nan 8.370 nan 0.000 0.514 176 T N -0.127 114.406 114.554 -0.036 0.000 2.995 176 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 176 T C 1.544 176.158 174.700 -0.143 0.000 1.091 176 T CA 0.681 62.703 62.100 -0.129 0.000 1.128 176 T CB 0.099 68.880 68.868 -0.144 0.000 0.891 176 T HN 0.382 nan 8.240 nan 0.000 0.492 177 E N 1.075 121.244 120.200 -0.050 0.000 2.072 177 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 177 E C 2.487 179.062 176.600 -0.042 0.000 0.982 177 E CA 0.517 56.897 56.400 -0.032 0.000 0.803 177 E CB -0.040 29.663 29.700 0.005 0.000 0.755 177 E HN 0.533 nan 8.360 nan 0.000 0.453 178 R N 0.318 120.796 120.500 -0.037 0.000 2.090 178 R HA -0.120 4.220 4.340 -0.000 0.000 0.228 178 R C 2.409 178.678 176.300 -0.050 0.000 1.110 178 R CA 0.803 56.883 56.100 -0.033 0.000 0.973 178 R CB -0.207 30.080 30.300 -0.023 0.000 0.869 178 R HN 0.190 nan 8.270 nan 0.000 0.440 179 L N 0.817 121.995 121.223 -0.076 0.000 2.012 179 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 179 L C 2.059 178.865 176.870 -0.107 0.000 1.073 179 L CA 1.623 56.406 54.840 -0.096 0.000 0.748 179 L CB -0.523 41.459 42.059 -0.129 0.000 0.891 179 L HN 0.023 nan 8.230 nan 0.000 0.431 180 V N 0.065 119.898 119.914 -0.136 0.000 2.407 180 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 180 V C 2.802 178.859 176.094 -0.061 0.000 1.055 180 V CA 1.521 63.746 62.300 -0.125 0.000 1.049 180 V CB -1.280 30.449 31.823 -0.157 0.000 0.662 180 V HN 0.627 nan 8.190 nan 0.000 0.455 181 A N -0.046 122.749 122.820 -0.042 0.000 1.877 181 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 181 A C 2.008 179.584 177.584 -0.014 0.000 1.186 181 A CA 2.081 54.108 52.037 -0.015 0.000 0.620 181 A CB -0.639 18.356 19.000 -0.008 0.000 0.822 181 A HN 0.535 nan 8.150 nan 0.000 0.443 182 D N -0.500 119.885 120.400 -0.025 0.000 2.144 182 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 182 D C 1.837 178.125 176.300 -0.021 0.000 0.984 182 D CA 1.217 55.205 54.000 -0.021 0.000 0.834 182 D CB -0.378 40.406 40.800 -0.027 0.000 0.955 182 D HN 0.349 nan 8.370 nan 0.000 0.465 183 L N 0.742 121.945 121.223 -0.034 0.000 1.994 183 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 183 L C 2.241 179.103 176.870 -0.014 0.000 1.071 183 L CA 1.439 56.258 54.840 -0.034 0.000 0.745 183 L CB -0.709 41.315 42.059 -0.059 0.000 0.892 183 L HN -0.126 nan 8.230 nan 0.000 0.431 184 V N -0.469 119.443 119.914 -0.004 0.000 2.295 184 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 184 V C 2.471 178.583 176.094 0.029 0.000 1.049 184 V CA 2.248 64.562 62.300 0.022 0.000 1.024 184 V CB -1.276 30.572 31.823 0.041 0.000 0.648 184 V HN 0.564 nan 8.190 nan 0.000 0.447 185 T N -0.316 114.251 114.554 0.022 0.000 2.788 185 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 185 T C 2.045 176.757 174.700 0.019 0.000 1.044 185 T CA 1.519 63.633 62.100 0.023 0.000 1.139 185 T CB -0.228 68.649 68.868 0.016 0.000 0.867 185 T HN 0.429 nan 8.240 nan 0.000 0.454 186 R N 0.667 121.173 120.500 0.010 0.000 2.119 186 R HA 0.248 4.588 4.340 -0.000 0.000 0.222 186 R C 2.827 179.133 176.300 0.010 0.000 1.088 186 R CA 0.863 56.968 56.100 0.007 0.000 0.984 186 R CB -0.309 29.991 30.300 -0.001 0.000 0.884 186 R HN 0.342 nan 8.270 nan 0.000 0.447 187 A N 1.130 123.956 122.820 0.009 0.000 1.898 187 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 187 A C 2.289 179.883 177.584 0.016 0.000 1.181 187 A CA 1.698 53.738 52.037 0.005 0.000 0.620 187 A CB -0.688 18.309 19.000 -0.005 0.000 0.819 187 A HN 0.234 nan 8.150 nan 0.000 0.442 188 V N -2.439 117.499 119.914 0.039 0.000 2.759 188 V HA 0.260 4.380 4.120 -0.000 0.000 0.256 188 V C 1.384 177.516 176.094 0.063 0.000 1.080 188 V CA 0.371 62.717 62.300 0.077 0.000 1.101 188 V CB -1.960 29.930 31.823 0.113 0.000 0.698 188 V HN 0.626 nan 8.190 nan 0.000 0.477 189 A N 1.646 124.490 122.820 0.040 0.000 2.445 189 A HA 0.497 4.817 4.320 -0.000 0.000 0.242 189 A C 0.848 178.449 177.584 0.029 0.000 1.075 189 A CA 0.635 52.691 52.037 0.031 0.000 0.777 189 A CB -0.125 18.888 19.000 0.021 0.000 1.013 189 A HN 1.005 nan 8.150 nan 0.000 0.493 190 T N 0.719 115.288 114.554 0.026 0.000 3.630 190 T HA 0.490 4.840 4.350 -0.000 0.000 0.238 190 T C -2.167 172.543 174.700 0.017 0.000 1.195 190 T CA -0.934 61.180 62.100 0.023 0.000 1.433 190 T CB -0.191 68.694 68.868 0.028 0.000 0.940 190 T HN 0.616 nan 8.240 nan 0.000 0.641 191 P HA 0.415 nan 4.420 nan 0.000 0.274 191 P C -0.776 176.529 177.300 0.009 0.000 1.237 191 P CA -0.303 62.803 63.100 0.010 0.000 0.793 191 P CB 0.678 32.383 31.700 0.008 0.000 0.977 192 D N 0.032 120.437 120.400 0.008 0.000 2.371 192 D HA 0.381 5.021 4.640 -0.000 0.000 0.256 192 D C 0.455 176.759 176.300 0.006 0.000 1.193 192 D CA 0.252 54.256 54.000 0.007 0.000 0.881 192 D CB 0.521 41.325 40.800 0.006 0.000 1.143 192 D HN 0.457 nan 8.370 nan 0.000 0.473 193 A N 0.000 122.824 122.820 0.006 0.000 2.254 193 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 193 A CA 0.000 52.040 52.037 0.005 0.000 0.836 193 A CB 0.000 19.003 19.000 0.005 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486