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 2vml_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKTVITEVIA SADSQGRFLN NTELQAANGR FQRATASMEA ARALTSNADS DATA SEQUENCE LVKGAVQEVY NKFPYLTQPG QMGYGDTNQA KCARDISHYL RFITYSLVAG DATA SEQUENCE GTGPLDDYIV AGLREVNRTF NLSPSWYIEA LKHIKGKVGS QLSGQPLTEA DATA SEQUENCE NAYIDYCINA LS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 K N 3.459 123.875 120.400 0.027 0.000 2.378 2 K HA 0.452 4.772 4.320 -0.000 0.000 0.288 2 K C -0.667 175.937 176.600 0.006 0.000 1.057 2 K CA 0.447 56.743 56.287 0.015 0.000 0.971 2 K CB 0.587 33.100 32.500 0.022 0.000 0.975 2 K HN 0.677 nan 8.250 nan 0.000 0.475 3 T N -0.691 113.857 114.554 -0.010 0.000 2.838 3 T HA 0.189 4.539 4.350 -0.000 0.000 0.292 3 T C 1.033 175.708 174.700 -0.042 0.000 1.113 3 T CA -0.951 61.133 62.100 -0.026 0.000 1.008 3 T CB 1.196 70.040 68.868 -0.039 0.000 1.259 3 T HN 0.132 nan 8.240 nan 0.000 0.520 4 V N 0.828 120.701 119.914 -0.067 0.000 2.332 4 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 4 V C 2.492 178.534 176.094 -0.087 0.000 1.055 4 V CA 1.956 64.206 62.300 -0.083 0.000 1.038 4 V CB -0.965 30.784 31.823 -0.123 0.000 0.651 4 V HN 0.769 nan 8.190 nan 0.000 0.450 5 I N 0.607 121.112 120.570 -0.108 0.000 2.286 5 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 5 I C 2.752 178.847 176.117 -0.037 0.000 1.104 5 I CA 1.856 63.106 61.300 -0.084 0.000 1.397 5 I CB -0.627 37.316 38.000 -0.096 0.000 1.072 5 I HN 0.509 nan 8.210 nan 0.000 0.417 6 T N -2.003 112.533 114.554 -0.030 0.000 2.821 6 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 6 T C 1.724 176.415 174.700 -0.016 0.000 1.046 6 T CA 1.284 63.374 62.100 -0.017 0.000 1.139 6 T CB -0.336 68.526 68.868 -0.010 0.000 0.871 6 T HN 0.370 nan 8.240 nan 0.000 0.454 7 E N 0.749 120.937 120.200 -0.019 0.000 2.047 7 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 7 E C 2.482 179.074 176.600 -0.014 0.000 0.987 7 E CA 1.592 57.983 56.400 -0.015 0.000 0.799 7 E CB -0.154 29.536 29.700 -0.016 0.000 0.752 7 E HN 0.586 nan 8.360 nan 0.000 0.449 8 V N -0.856 119.048 119.914 -0.018 0.000 2.515 8 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 8 V C 2.157 178.247 176.094 -0.005 0.000 1.058 8 V CA 1.289 63.583 62.300 -0.010 0.000 1.064 8 V CB -0.595 31.222 31.823 -0.010 0.000 0.675 8 V HN 0.201 nan 8.190 nan 0.000 0.461 9 I N 1.325 121.890 120.570 -0.008 0.000 2.202 9 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 9 I C 3.014 179.122 176.117 -0.016 0.000 1.091 9 I CA 1.605 62.899 61.300 -0.010 0.000 1.368 9 I CB -0.731 37.263 38.000 -0.010 0.000 1.058 9 I HN 0.373 nan 8.210 nan 0.000 0.410 10 A N -0.158 122.654 122.820 -0.014 0.000 1.908 10 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 10 A C 2.487 180.064 177.584 -0.012 0.000 1.181 10 A CA 2.369 54.397 52.037 -0.014 0.000 0.627 10 A CB -0.812 18.182 19.000 -0.010 0.000 0.818 10 A HN 0.374 nan 8.150 nan 0.000 0.445 11 S N -0.814 114.880 115.700 -0.008 0.000 2.343 11 S HA -0.040 4.430 4.470 -0.000 0.000 0.219 11 S C 2.333 176.930 174.600 -0.005 0.000 1.033 11 S CA 1.425 59.622 58.200 -0.004 0.000 1.014 11 S CB -0.478 62.721 63.200 -0.001 0.000 0.915 11 S HN 0.822 nan 8.310 nan 0.000 0.435 12 A N 0.961 123.778 122.820 -0.005 0.000 1.908 12 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 12 A C 1.895 179.464 177.584 -0.025 0.000 1.181 12 A CA 2.170 54.204 52.037 -0.006 0.000 0.627 12 A CB -0.972 18.027 19.000 -0.002 0.000 0.818 12 A HN 0.550 nan 8.150 nan 0.000 0.445 13 D N -0.084 120.295 120.400 -0.035 0.000 2.117 13 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 13 D C 2.323 178.604 176.300 -0.033 0.000 0.987 13 D CA 1.842 55.814 54.000 -0.046 0.000 0.829 13 D CB -0.119 40.654 40.800 -0.044 0.000 0.961 13 D HN 0.486 nan 8.370 nan 0.000 0.460 14 S N -0.744 114.943 115.700 -0.021 0.000 2.440 14 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 14 S C 1.615 176.208 174.600 -0.012 0.000 1.010 14 S CA 0.864 59.055 58.200 -0.015 0.000 0.972 14 S CB -0.377 62.818 63.200 -0.010 0.000 0.774 14 S HN 0.379 nan 8.310 nan 0.000 0.501 15 Q N 0.376 120.170 119.800 -0.010 0.000 2.247 15 Q HA 0.370 4.710 4.340 -0.000 0.000 0.204 15 Q C 0.924 176.921 176.000 -0.006 0.000 0.872 15 Q CA 0.113 55.914 55.803 -0.003 0.000 0.951 15 Q CB 0.475 29.216 28.738 0.005 0.000 1.099 15 Q HN 0.710 nan 8.270 nan 0.000 0.501 16 G N 2.073 110.860 108.800 -0.022 0.000 2.246 16 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.273 16 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.273 16 G C -0.206 174.672 174.900 -0.037 0.000 1.055 16 G CA 0.367 45.446 45.100 -0.035 0.000 0.851 16 G HN 0.232 nan 8.290 nan 0.000 0.500 17 R N -1.292 119.181 120.500 -0.045 0.000 2.686 17 R HA 0.641 4.981 4.340 -0.000 0.000 0.286 17 R C 0.051 176.328 176.300 -0.038 0.000 0.969 17 R CA -0.987 55.119 56.100 0.010 0.000 0.898 17 R CB 0.845 31.166 30.300 0.035 0.000 1.183 17 R HN 0.033 nan 8.270 nan 0.000 0.456 18 F N 2.961 122.915 119.950 0.006 0.000 2.553 18 F HA 0.076 4.603 4.527 -0.000 0.000 0.356 18 F C 0.707 176.513 175.800 0.009 0.000 1.142 18 F CA 0.165 58.170 58.000 0.008 0.000 1.322 18 F CB 0.469 39.474 39.000 0.008 0.000 1.126 18 F HN 0.256 nan 8.300 nan 0.000 0.599 19 L N 3.774 125.106 121.223 0.182 0.000 2.540 19 L HA -0.011 4.329 4.340 -0.000 0.000 0.276 19 L C 0.115 177.061 176.870 0.127 0.000 1.212 19 L CA -0.006 54.907 54.840 0.121 0.000 0.893 19 L CB -0.088 42.030 42.059 0.099 0.000 1.138 19 L HN 0.735 nan 8.230 nan 0.000 0.491 20 N N 1.019 119.771 118.700 0.085 0.000 3.002 20 N HA 0.145 4.885 4.740 -0.000 0.000 0.331 20 N C 0.320 175.859 175.510 0.049 0.000 1.384 20 N CA -0.869 52.220 53.050 0.065 0.000 0.780 20 N CB 0.123 38.644 38.487 0.056 0.000 1.492 20 N HN 0.382 nan 8.380 nan 0.000 0.608 21 N N -1.133 117.589 118.700 0.037 0.000 2.272 21 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 21 N C 0.454 175.983 175.510 0.031 0.000 1.014 21 N CA 1.587 54.657 53.050 0.033 0.000 0.870 21 N CB -0.137 38.365 38.487 0.024 0.000 0.975 21 N HN 0.622 nan 8.380 nan 0.000 0.433 22 T N 0.806 115.378 114.554 0.029 0.000 2.652 22 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 22 T C 1.516 176.231 174.700 0.024 0.000 1.039 22 T CA 1.437 63.551 62.100 0.024 0.000 1.153 22 T CB -0.285 68.596 68.868 0.022 0.000 0.863 22 T HN 0.310 nan 8.240 nan 0.000 0.428 23 E N 0.680 120.898 120.200 0.029 0.000 2.158 23 E HA 0.130 4.480 4.350 -0.000 0.000 0.191 23 E C 2.197 178.817 176.600 0.033 0.000 0.982 23 E CA 0.352 56.767 56.400 0.026 0.000 0.823 23 E CB -0.348 29.370 29.700 0.030 0.000 0.766 23 E HN 0.399 nan 8.360 nan 0.000 0.468 24 L N 0.436 121.687 121.223 0.047 0.000 2.093 24 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 24 L C 2.305 179.213 176.870 0.063 0.000 1.085 24 L CA 1.205 56.084 54.840 0.065 0.000 0.755 24 L CB -0.465 41.635 42.059 0.068 0.000 0.904 24 L HN 0.192 nan 8.230 nan 0.000 0.435 25 Q N 0.063 119.890 119.800 0.045 0.000 2.084 25 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 25 Q C 2.494 178.511 176.000 0.027 0.000 0.978 25 Q CA 1.641 57.467 55.803 0.039 0.000 0.844 25 Q CB -0.283 28.471 28.738 0.027 0.000 0.898 25 Q HN 0.546 nan 8.270 nan 0.000 0.426 26 A N 1.405 124.233 122.820 0.012 0.000 1.873 26 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 26 A C 2.357 179.917 177.584 -0.041 0.000 1.193 26 A CA 1.964 53.995 52.037 -0.011 0.000 0.629 26 A CB -1.124 17.867 19.000 -0.015 0.000 0.826 26 A HN 0.432 nan 8.150 nan 0.000 0.447 27 A N 0.041 122.838 122.820 -0.039 0.000 1.917 27 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 27 A C 1.953 179.487 177.584 -0.083 0.000 1.182 27 A CA 2.388 54.354 52.037 -0.119 0.000 0.633 27 A CB -0.945 18.060 19.000 0.008 0.000 0.819 27 A HN 0.689 nan 8.150 nan 0.000 0.448 28 N N -0.180 118.587 118.700 0.112 0.000 2.149 28 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 28 N C 1.719 177.287 175.510 0.097 0.000 1.019 28 N CA 2.018 55.183 53.050 0.191 0.000 0.857 28 N CB -0.566 38.002 38.487 0.134 0.000 0.997 28 N HN 0.337 nan 8.380 nan 0.000 0.426 29 G N 0.605 109.417 108.800 0.020 0.000 2.440 29 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 29 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 29 G C 1.623 176.504 174.900 -0.033 0.000 1.154 29 G CA 0.500 45.600 45.100 -0.000 0.000 0.767 29 G HN 0.238 nan 8.290 nan 0.000 0.552 30 R N -0.159 120.263 120.500 -0.130 0.000 2.080 30 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 30 R C 2.316 178.531 176.300 -0.142 0.000 1.137 30 R CA 1.403 57.374 56.100 -0.215 0.000 0.943 30 R CB -0.674 29.358 30.300 -0.448 0.000 0.846 30 R HN 0.365 nan 8.270 nan 0.000 0.431 31 F N 0.950 120.909 119.950 0.016 0.000 2.186 31 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 31 F C 2.682 178.490 175.800 0.013 0.000 1.090 31 F CA 1.176 59.184 58.000 0.013 0.000 1.307 31 F CB -0.758 38.248 39.000 0.011 0.000 1.019 31 F HN 0.142 nan 8.300 nan 0.000 0.489 32 Q N -0.063 119.852 119.800 0.191 0.000 2.167 32 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 32 Q C 2.179 178.226 176.000 0.078 0.000 0.970 32 Q CA 1.169 57.039 55.803 0.112 0.000 0.855 32 Q CB -0.001 28.787 28.738 0.083 0.000 0.911 32 Q HN 0.067 nan 8.270 nan 0.000 0.438 33 R N -0.530 120.008 120.500 0.065 0.000 2.240 33 R HA 0.146 4.486 4.340 -0.000 0.000 0.203 33 R C 1.705 178.041 176.300 0.060 0.000 1.011 33 R CA 1.001 57.130 56.100 0.049 0.000 1.007 33 R CB -0.408 29.911 30.300 0.032 0.000 0.911 33 R HN 0.296 nan 8.270 nan 0.000 0.468 34 A N -0.529 122.337 122.820 0.077 0.000 1.917 34 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 34 A C 2.038 179.660 177.584 0.064 0.000 1.182 34 A CA 2.268 54.353 52.037 0.080 0.000 0.633 34 A CB -1.056 18.020 19.000 0.126 0.000 0.819 34 A HN 0.428 nan 8.150 nan 0.000 0.448 35 T N 0.189 114.779 114.554 0.060 0.000 2.708 35 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 35 T C 2.253 176.976 174.700 0.040 0.000 1.037 35 T CA 1.714 63.841 62.100 0.045 0.000 1.146 35 T CB -0.520 68.371 68.868 0.039 0.000 0.865 35 T HN 0.637 nan 8.240 nan 0.000 0.435 36 A N 1.413 124.258 122.820 0.042 0.000 1.902 36 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 36 A C 2.617 180.230 177.584 0.048 0.000 1.181 36 A CA 1.994 54.055 52.037 0.040 0.000 0.623 36 A CB -0.890 18.134 19.000 0.039 0.000 0.818 36 A HN 0.444 nan 8.150 nan 0.000 0.443 37 S N -0.420 115.314 115.700 0.057 0.000 2.368 37 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 37 S C 1.996 176.622 174.600 0.044 0.000 1.030 37 S CA 1.778 60.018 58.200 0.066 0.000 0.999 37 S CB -0.371 62.872 63.200 0.072 0.000 0.844 37 S HN 0.582 nan 8.310 nan 0.000 0.459 38 M N 0.797 120.419 119.600 0.037 0.000 2.254 38 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 38 M C 2.331 178.644 176.300 0.022 0.000 1.066 38 M CA 1.046 56.361 55.300 0.026 0.000 1.123 38 M CB -0.316 32.301 32.600 0.028 0.000 1.388 38 M HN 0.345 nan 8.290 nan 0.000 0.425 39 E N 0.827 121.043 120.200 0.025 0.000 2.077 39 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 39 E C 1.945 178.558 176.600 0.022 0.000 0.989 39 E CA 1.374 57.787 56.400 0.021 0.000 0.800 39 E CB 0.069 29.783 29.700 0.022 0.000 0.746 39 E HN 0.459 nan 8.360 nan 0.000 0.452 40 A N 1.232 124.070 122.820 0.030 0.000 1.877 40 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 40 A C 2.436 180.033 177.584 0.022 0.000 1.186 40 A CA 1.860 53.918 52.037 0.034 0.000 0.620 40 A CB -0.938 18.097 19.000 0.058 0.000 0.822 40 A HN 0.421 nan 8.150 nan 0.000 0.443 41 A N -0.286 122.543 122.820 0.015 0.000 1.883 41 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 41 A C 2.257 179.837 177.584 -0.006 0.000 1.186 41 A CA 1.663 53.697 52.037 -0.004 0.000 0.624 41 A CB -0.533 18.462 19.000 -0.008 0.000 0.822 41 A HN 0.542 nan 8.150 nan 0.000 0.444 42 R N -0.778 119.723 120.500 0.001 0.000 2.091 42 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 42 R C 2.446 178.745 176.300 -0.001 0.000 1.136 42 R CA 1.279 57.379 56.100 -0.000 0.000 0.959 42 R CB -0.425 29.877 30.300 0.004 0.000 0.856 42 R HN 0.543 nan 8.270 nan 0.000 0.437 43 A N 0.617 123.439 122.820 0.003 0.000 1.929 43 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 43 A C 1.978 179.562 177.584 0.000 0.000 1.176 43 A CA 0.950 52.989 52.037 0.003 0.000 0.628 43 A CB -0.189 18.816 19.000 0.008 0.000 0.816 43 A HN 0.088 nan 8.150 nan 0.000 0.444 44 L N -0.284 120.939 121.223 -0.000 0.000 2.109 44 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 44 L C 2.644 179.503 176.870 -0.018 0.000 1.086 44 L CA 2.174 57.012 54.840 -0.004 0.000 0.760 44 L CB -1.024 41.035 42.059 -0.001 0.000 0.910 44 L HN 0.334 nan 8.230 nan 0.000 0.437 45 T N -1.270 113.269 114.554 -0.025 0.000 2.737 45 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 45 T C 2.042 176.729 174.700 -0.022 0.000 1.038 45 T CA 1.587 63.667 62.100 -0.033 0.000 1.144 45 T CB -0.307 68.542 68.868 -0.032 0.000 0.866 45 T HN 0.518 nan 8.240 nan 0.000 0.434 46 S N 1.823 117.515 115.700 -0.013 0.000 2.428 46 S HA -0.018 4.452 4.470 -0.000 0.000 0.230 46 S C 1.405 176.001 174.600 -0.007 0.000 1.014 46 S CA 0.838 59.032 58.200 -0.009 0.000 0.957 46 S CB -0.547 62.650 63.200 -0.006 0.000 0.784 46 S HN 0.540 nan 8.310 nan 0.000 0.499 47 N N 1.214 119.911 118.700 -0.005 0.000 2.276 47 N HA 0.487 5.227 4.740 -0.000 0.000 0.212 47 N C 1.396 176.906 175.510 -0.001 0.000 1.127 47 N CA 0.392 53.441 53.050 -0.002 0.000 0.834 47 N CB 0.274 38.762 38.487 0.001 0.000 1.014 47 N HN 0.504 nan 8.380 nan 0.000 0.491 48 A N 1.075 123.890 122.820 -0.008 0.000 1.877 48 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 48 A C 1.685 179.266 177.584 -0.005 0.000 1.186 48 A CA 1.492 53.523 52.037 -0.010 0.000 0.620 48 A CB -0.244 18.741 19.000 -0.025 0.000 0.822 48 A HN 0.131 nan 8.150 nan 0.000 0.443 49 D N 0.019 120.415 120.400 -0.007 0.000 2.104 49 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 49 D C 2.492 178.792 176.300 -0.001 0.000 0.994 49 D CA 2.076 56.072 54.000 -0.007 0.000 0.830 49 D CB -0.451 40.344 40.800 -0.008 0.000 0.959 49 D HN 0.582 nan 8.370 nan 0.000 0.452 50 S N -0.149 115.554 115.700 0.004 0.000 2.428 50 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 50 S C 2.227 176.844 174.600 0.029 0.000 1.014 50 S CA 0.281 58.489 58.200 0.013 0.000 0.957 50 S CB -0.466 62.742 63.200 0.013 0.000 0.784 50 S HN 0.205 nan 8.310 nan 0.000 0.499 51 L N 0.963 122.203 121.223 0.029 0.000 2.056 51 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 51 L C 2.739 179.637 176.870 0.048 0.000 1.078 51 L CA 1.034 55.904 54.840 0.050 0.000 0.749 51 L CB -0.613 41.468 42.059 0.037 0.000 0.901 51 L HN 0.246 nan 8.230 nan 0.000 0.433 52 V N -0.045 119.881 119.914 0.020 0.000 2.261 52 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 52 V C 2.455 178.532 176.094 -0.028 0.000 1.047 52 V CA 1.808 64.109 62.300 0.000 0.000 1.015 52 V CB -0.538 31.282 31.823 -0.005 0.000 0.642 52 V HN 0.398 nan 8.190 nan 0.000 0.446 53 K N 0.336 120.723 120.400 -0.023 0.000 2.044 53 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 53 K C 2.226 178.784 176.600 -0.069 0.000 1.049 53 K CA 1.735 58.000 56.287 -0.038 0.000 0.927 53 K CB -0.774 31.715 32.500 -0.018 0.000 0.713 53 K HN 0.562 nan 8.250 nan 0.000 0.443 54 G N 0.700 109.476 108.800 -0.039 0.000 2.408 54 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 54 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 54 G C 1.590 176.279 174.900 -0.352 0.000 1.150 54 G CA 0.864 45.913 45.100 -0.086 0.000 0.776 54 G HN 0.362 nan 8.290 nan 0.000 0.542 55 A N 0.227 122.939 122.820 -0.180 0.000 1.873 55 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 55 A C 2.601 179.997 177.584 -0.313 0.000 1.186 55 A CA 1.750 53.659 52.037 -0.213 0.000 0.616 55 A CB -0.659 18.323 19.000 -0.029 0.000 0.823 55 A HN 0.229 nan 8.150 nan 0.000 0.442 56 V N -0.100 119.639 119.914 -0.291 0.000 2.295 56 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 56 V C 2.757 178.469 176.094 -0.637 0.000 1.049 56 V CA 2.365 64.395 62.300 -0.449 0.000 1.024 56 V CB -0.752 30.894 31.823 -0.296 0.000 0.648 56 V HN 0.669 nan 8.190 nan 0.000 0.447 57 Q N 0.297 119.881 119.800 -0.359 0.000 2.170 57 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 57 Q C 2.021 177.856 176.000 -0.275 0.000 0.976 57 Q CA 1.961 57.631 55.803 -0.221 0.000 0.858 57 Q CB -0.356 28.316 28.738 -0.110 0.000 0.907 57 Q HN 0.679 nan 8.270 nan 0.000 0.433 58 E N -1.079 118.877 120.200 -0.406 0.000 2.152 58 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 58 E C 1.710 178.143 176.600 -0.279 0.000 0.983 58 E CA 0.990 57.169 56.400 -0.368 0.000 0.818 58 E CB -0.206 29.157 29.700 -0.563 0.000 0.758 58 E HN 0.226 nan 8.360 nan 0.000 0.467 59 V N 0.437 120.148 119.914 -0.339 0.000 2.287 59 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 59 V C 1.950 177.948 176.094 -0.160 0.000 1.053 59 V CA 2.029 64.184 62.300 -0.241 0.000 1.027 59 V CB -0.791 30.776 31.823 -0.427 0.000 0.646 59 V HN 0.317 nan 8.190 nan 0.000 0.447 60 Y N 0.739 120.940 120.300 -0.164 0.000 2.293 60 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 60 Y C 2.478 178.280 175.900 -0.162 0.000 1.137 60 Y CA 0.528 58.523 58.100 -0.176 0.000 1.202 60 Y CB -1.071 37.290 38.460 -0.166 0.000 0.990 60 Y HN 0.329 nan 8.280 nan 0.000 0.537 61 N N 0.353 119.030 118.700 -0.038 0.000 2.142 61 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 61 N C 1.867 177.287 175.510 -0.151 0.000 1.023 61 N CA 1.227 54.228 53.050 -0.081 0.000 0.852 61 N CB -0.197 38.234 38.487 -0.094 0.000 0.998 61 N HN 0.217 nan 8.380 nan 0.000 0.424 62 K N 0.143 120.378 120.400 -0.274 0.000 2.116 62 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 62 K C -0.299 175.900 176.600 -0.668 0.000 1.052 62 K CA 0.850 56.816 56.287 -0.536 0.000 0.952 62 K CB 0.038 32.069 32.500 -0.781 0.000 0.729 62 K HN 0.024 nan 8.250 nan 0.000 0.446 63 F N 0.443 120.320 119.950 -0.121 0.000 2.449 63 F HA 0.356 4.883 4.527 -0.000 0.000 0.329 63 F C -2.061 173.444 175.800 -0.492 0.000 1.245 63 F CA -2.546 55.258 58.000 -0.327 0.000 1.193 63 F CB 1.469 40.222 39.000 -0.412 0.000 1.425 63 F HN -0.032 nan 8.300 nan 0.000 0.544 64 P HA -0.206 nan 4.420 nan 0.000 0.220 64 P C 1.578 178.828 177.300 -0.083 0.000 1.148 64 P CA 1.394 64.450 63.100 -0.072 0.000 0.803 64 P CB -0.245 31.461 31.700 0.010 0.000 0.782 65 Y N -1.232 119.118 120.300 0.084 0.000 2.384 65 Y HA -0.094 4.456 4.550 -0.000 0.000 0.289 65 Y C 1.920 177.839 175.900 0.032 0.000 1.152 65 Y CA 0.538 58.671 58.100 0.055 0.000 1.258 65 Y CB -1.960 36.545 38.460 0.075 0.000 0.979 65 Y HN -0.153 nan 8.280 nan 0.000 0.549 66 L N 0.820 121.832 121.223 -0.351 0.000 2.191 66 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 66 L C 2.333 179.118 176.870 -0.142 0.000 1.103 66 L CA 1.895 56.605 54.840 -0.217 0.000 0.769 66 L CB -0.751 41.097 42.059 -0.352 0.000 0.908 66 L HN 0.534 nan 8.230 nan 0.000 0.438 67 T N -4.177 110.273 114.554 -0.174 0.000 3.129 67 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 67 T C 0.881 175.616 174.700 0.059 0.000 1.117 67 T CA -0.261 61.740 62.100 -0.166 0.000 1.034 67 T CB 0.042 68.709 68.868 -0.334 0.000 0.968 67 T HN 0.054 nan 8.240 nan 0.000 0.526 68 Q N 2.284 122.095 119.800 0.018 0.000 2.340 68 Q HA 0.338 4.678 4.340 -0.000 0.000 0.249 68 Q C -2.573 173.252 176.000 -0.291 0.000 0.957 68 Q CA -2.567 53.204 55.803 -0.054 0.000 0.882 68 Q CB 0.690 29.414 28.738 -0.024 0.000 1.235 68 Q HN 0.198 nan 8.270 nan 0.000 0.439 69 P HA -0.064 nan 4.420 nan 0.000 0.263 69 P C 0.626 177.653 177.300 -0.455 0.000 1.175 69 P CA 1.300 63.746 63.100 -1.090 0.000 0.761 69 P CB 0.300 31.579 31.700 -0.702 0.000 0.794 70 G N 0.762 109.364 108.800 -0.330 0.000 2.225 70 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 70 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 70 G C 0.212 175.109 174.900 -0.005 0.000 0.988 70 G CA -0.197 44.844 45.100 -0.098 0.000 0.625 70 G HN 0.539 nan 8.290 nan 0.000 0.527 71 Q N -0.679 119.126 119.800 0.007 0.000 2.180 71 Q HA 0.643 4.983 4.340 -0.000 0.000 0.241 71 Q C 1.572 177.628 176.000 0.092 0.000 0.970 71 Q CA -0.724 55.127 55.803 0.079 0.000 0.919 71 Q CB 0.699 29.493 28.738 0.093 0.000 1.222 71 Q HN 0.350 nan 8.270 nan 0.000 0.482 72 M N 0.100 119.746 119.600 0.076 0.000 2.618 72 M HA 0.091 4.571 4.480 -0.000 0.000 0.240 72 M C 1.012 177.253 176.300 -0.098 0.000 1.123 72 M CA 0.460 55.782 55.300 0.036 0.000 1.060 72 M CB 0.269 32.954 32.600 0.141 0.000 1.535 72 M HN 0.685 nan 8.290 nan 0.000 0.507 73 G N -1.015 107.708 108.800 -0.128 0.000 3.502 73 G HA2 0.030 3.990 3.960 -0.000 0.000 0.267 73 G HA3 0.030 3.990 3.960 -0.000 0.000 0.267 73 G C -0.609 174.165 174.900 -0.209 0.000 1.090 73 G CA -0.192 44.803 45.100 -0.175 0.000 0.795 73 G HN 0.298 nan 8.290 nan 0.000 0.535 74 Y N 1.531 121.723 120.300 -0.179 0.000 2.330 74 Y HA 0.506 5.055 4.550 -0.000 0.000 0.336 74 Y C 0.565 176.405 175.900 -0.099 0.000 1.036 74 Y CA 0.140 58.149 58.100 -0.151 0.000 1.125 74 Y CB 1.277 39.680 38.460 -0.095 0.000 1.194 74 Y HN 0.492 nan 8.280 nan 0.000 0.469 75 G N 4.863 113.237 108.800 -0.710 0.000 2.663 75 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 75 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 75 G C -0.101 174.652 174.900 -0.245 0.000 1.246 75 G CA -0.323 44.495 45.100 -0.470 0.000 0.795 75 G HN 0.589 nan 8.290 nan 0.000 0.627 76 D N 0.150 120.442 120.400 -0.181 0.000 2.144 76 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 76 D C 2.530 178.792 176.300 -0.064 0.000 0.984 76 D CA 2.030 55.964 54.000 -0.111 0.000 0.834 76 D CB -0.188 40.561 40.800 -0.084 0.000 0.955 76 D HN 0.487 nan 8.370 nan 0.000 0.465 77 T N 1.209 115.735 114.554 -0.047 0.000 2.812 77 T HA -0.075 4.274 4.350 -0.000 0.000 0.264 77 T C 1.694 176.394 174.700 -0.000 0.000 1.042 77 T CA 0.687 62.779 62.100 -0.013 0.000 1.140 77 T CB -0.091 68.779 68.868 0.004 0.000 0.870 77 T HN 0.052 nan 8.240 nan 0.000 0.445 78 N N 1.618 120.316 118.700 -0.004 0.000 2.069 78 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 78 N C 2.054 177.570 175.510 0.010 0.000 1.031 78 N CA 1.193 54.250 53.050 0.012 0.000 0.852 78 N CB -0.313 38.176 38.487 0.003 0.000 1.018 78 N HN 0.542 nan 8.380 nan 0.000 0.423 79 Q N 0.024 119.819 119.800 -0.010 0.000 2.167 79 Q HA 0.085 4.425 4.340 -0.000 0.000 0.202 79 Q C 1.973 177.986 176.000 0.021 0.000 0.970 79 Q CA 1.147 56.973 55.803 0.038 0.000 0.855 79 Q CB -0.056 28.683 28.738 0.001 0.000 0.911 79 Q HN 0.376 nan 8.270 nan 0.000 0.438 80 A N 1.613 124.432 122.820 -0.002 0.000 1.929 80 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 80 A C 1.917 179.500 177.584 -0.002 0.000 1.176 80 A CA 1.154 53.187 52.037 -0.006 0.000 0.628 80 A CB -0.169 18.824 19.000 -0.012 0.000 0.816 80 A HN 0.140 nan 8.150 nan 0.000 0.444 81 K N -0.991 119.417 120.400 0.014 0.000 2.148 81 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 81 K C 2.080 178.713 176.600 0.054 0.000 1.050 81 K CA 1.112 57.418 56.287 0.031 0.000 0.942 81 K CB -0.484 32.047 32.500 0.051 0.000 0.724 81 K HN 0.566 nan 8.250 nan 0.000 0.446 82 C N 0.811 120.136 119.300 0.041 0.000 2.436 82 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 82 C C 2.869 177.862 174.990 0.006 0.000 1.241 82 C CA 1.312 60.341 59.018 0.019 0.000 1.721 82 C CB -0.811 26.895 27.740 -0.057 0.000 2.043 82 C HN 0.555 nan 8.230 nan 0.000 0.472 83 A N 0.311 123.119 122.820 -0.019 0.000 1.902 83 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 83 A C 2.378 179.936 177.584 -0.043 0.000 1.181 83 A CA 1.846 53.865 52.037 -0.031 0.000 0.623 83 A CB -0.804 18.178 19.000 -0.030 0.000 0.818 83 A HN 0.743 nan 8.150 nan 0.000 0.443 84 R N -0.312 120.145 120.500 -0.071 0.000 2.073 84 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 84 R C 1.458 177.563 176.300 -0.325 0.000 1.134 84 R CA 2.026 58.007 56.100 -0.199 0.000 0.952 84 R CB -0.475 29.725 30.300 -0.167 0.000 0.850 84 R HN 0.436 nan 8.270 nan 0.000 0.433 85 D N 0.578 120.941 120.400 -0.061 0.000 2.104 85 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 85 D C 1.964 178.478 176.300 0.357 0.000 0.994 85 D CA 1.427 55.546 54.000 0.199 0.000 0.830 85 D CB -0.227 40.853 40.800 0.467 0.000 0.959 85 D HN 0.337 nan 8.370 nan 0.000 0.452 86 I N 0.283 121.011 120.570 0.263 0.000 2.361 86 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 86 I C 2.433 178.663 176.117 0.188 0.000 1.133 86 I CA 0.701 62.146 61.300 0.241 0.000 1.413 86 I CB -0.154 37.900 38.000 0.089 0.000 1.073 86 I HN -0.057 nan 8.210 nan 0.000 0.424 87 S N -0.052 115.690 115.700 0.070 0.000 2.382 87 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 87 S C 2.137 176.792 174.600 0.091 0.000 1.027 87 S CA 1.269 59.483 58.200 0.024 0.000 0.991 87 S CB -0.295 62.870 63.200 -0.059 0.000 0.823 87 S HN 0.419 nan 8.310 nan 0.000 0.469 88 H N -0.115 119.037 119.070 0.137 0.000 2.290 88 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 88 H C 1.946 177.396 175.328 0.204 0.000 1.087 88 H CA 1.966 58.113 56.048 0.165 0.000 1.291 88 H CB -1.073 28.794 29.762 0.175 0.000 1.369 88 H HN 0.541 nan 8.280 nan 0.000 0.492 89 Y N -0.010 120.465 120.300 0.292 0.000 2.128 89 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 89 Y C 2.711 178.689 175.900 0.130 0.000 1.154 89 Y CA 1.065 59.294 58.100 0.216 0.000 1.149 89 Y CB -0.508 38.060 38.460 0.180 0.000 0.976 89 Y HN 0.071 nan 8.280 nan 0.000 0.505 90 L N 0.233 121.595 121.223 0.232 0.000 2.046 90 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 90 L C 2.498 179.312 176.870 -0.094 0.000 1.077 90 L CA 1.665 56.550 54.840 0.076 0.000 0.747 90 L CB -0.618 41.470 42.059 0.048 0.000 0.896 90 L HN 0.076 nan 8.230 nan 0.000 0.432 91 R N -1.616 118.756 120.500 -0.213 0.000 2.083 91 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 91 R C 2.206 177.892 176.300 -1.023 0.000 1.137 91 R CA 2.005 57.714 56.100 -0.651 0.000 0.951 91 R CB -0.390 29.490 30.300 -0.700 0.000 0.851 91 R HN 0.321 nan 8.270 nan 0.000 0.434 92 F N 0.173 119.856 119.950 -0.445 0.000 2.407 92 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 92 F C 1.930 177.634 175.800 -0.159 0.000 1.097 92 F CA 0.732 58.560 58.000 -0.288 0.000 1.422 92 F CB -0.063 38.846 39.000 -0.151 0.000 1.067 92 F HN 0.035 nan 8.300 nan 0.000 0.539 93 I N -0.318 120.250 120.570 -0.002 0.000 2.286 93 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 93 I C 2.650 178.679 176.117 -0.146 0.000 1.104 93 I CA 1.759 63.048 61.300 -0.019 0.000 1.397 93 I CB -0.757 37.298 38.000 0.091 0.000 1.072 93 I HN 0.199 nan 8.210 nan 0.000 0.417 94 T N -1.276 113.173 114.554 -0.174 0.000 2.788 94 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 94 T C 1.918 176.569 174.700 -0.080 0.000 1.044 94 T CA 1.183 63.194 62.100 -0.148 0.000 1.139 94 T CB -0.601 68.167 68.868 -0.166 0.000 0.867 94 T HN 0.161 nan 8.240 nan 0.000 0.454 95 Y N 2.208 122.385 120.300 -0.205 0.000 2.145 95 Y HA 0.054 4.604 4.550 -0.000 0.000 0.286 95 Y C 3.254 179.028 175.900 -0.210 0.000 1.145 95 Y CA 0.293 58.271 58.100 -0.205 0.000 1.148 95 Y CB -1.146 37.170 38.460 -0.239 0.000 0.981 95 Y HN 0.267 nan 8.280 nan 0.000 0.507 96 S N 0.238 115.864 115.700 -0.123 0.000 2.356 96 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 96 S C 2.254 176.504 174.600 -0.585 0.000 1.032 96 S CA 1.177 59.133 58.200 -0.407 0.000 1.005 96 S CB -0.731 62.053 63.200 -0.693 0.000 0.867 96 S HN 0.313 nan 8.310 nan 0.000 0.449 97 L N 1.066 121.934 121.223 -0.592 0.000 1.971 97 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 97 L C 2.381 179.191 176.870 -0.099 0.000 1.072 97 L CA 1.238 55.915 54.840 -0.272 0.000 0.758 97 L CB -0.795 41.194 42.059 -0.116 0.000 0.889 97 L HN 0.197 nan 8.230 nan 0.000 0.433 98 V N -0.246 119.627 119.914 -0.068 0.000 2.490 98 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 98 V C 2.536 178.615 176.094 -0.025 0.000 1.061 98 V CA 1.726 64.013 62.300 -0.021 0.000 1.064 98 V CB -0.859 30.964 31.823 -0.001 0.000 0.670 98 V HN 0.511 nan 8.190 nan 0.000 0.461 99 A N -0.554 122.234 122.820 -0.053 0.000 2.067 99 A HA 0.337 4.657 4.320 -0.000 0.000 0.217 99 A C 1.975 179.535 177.584 -0.040 0.000 1.156 99 A CA 1.098 53.107 52.037 -0.046 0.000 0.683 99 A CB -0.474 18.496 19.000 -0.051 0.000 0.808 99 A HN 1.299 nan 8.150 nan 0.000 0.455 100 G N -2.227 106.555 108.800 -0.031 0.000 2.182 100 G HA2 0.305 4.265 3.960 -0.000 0.000 0.248 100 G HA3 0.305 4.265 3.960 -0.000 0.000 0.248 100 G C 0.604 175.513 174.900 0.016 0.000 1.042 100 G CA 0.423 45.517 45.100 -0.010 0.000 0.775 100 G HN 2.003 nan 8.290 nan 0.000 0.501 101 G N -2.509 106.317 108.800 0.045 0.000 2.356 101 G HA2 0.655 4.615 3.960 -0.000 0.000 0.294 101 G HA3 0.655 4.615 3.960 -0.000 0.000 0.294 101 G C 0.557 175.496 174.900 0.065 0.000 1.423 101 G CA 0.794 45.937 45.100 0.071 0.000 0.806 101 G HN 1.343 nan 8.290 nan 0.000 0.527 102 T N -1.779 112.802 114.554 0.044 0.000 3.118 102 T HA 0.187 4.537 4.350 -0.000 0.000 0.260 102 T C 2.414 177.134 174.700 0.033 0.000 1.139 102 T CA 1.712 63.791 62.100 -0.035 0.000 1.085 102 T CB -0.005 68.646 68.868 -0.362 0.000 0.934 102 T HN 1.362 nan 8.240 nan 0.000 0.518 103 G N 3.043 111.870 108.800 0.045 0.000 2.574 103 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 103 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 103 G C -0.549 174.438 174.900 0.145 0.000 1.173 103 G CA 1.046 46.194 45.100 0.079 0.000 0.772 103 G HN 0.472 nan 8.290 nan 0.000 0.585 104 P HA -0.050 nan 4.420 nan 0.000 0.215 104 P C 2.121 179.578 177.300 0.262 0.000 1.153 104 P CA 0.742 64.013 63.100 0.285 0.000 0.853 104 P CB -0.139 31.733 31.700 0.288 0.000 0.788 105 L N -0.651 120.686 121.223 0.189 0.000 2.017 105 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 105 L C 2.083 179.015 176.870 0.104 0.000 1.073 105 L CA 1.558 56.478 54.840 0.134 0.000 0.745 105 L CB -1.000 41.214 42.059 0.258 0.000 0.894 105 L HN -0.042 nan 8.230 nan 0.000 0.432 106 D N 0.067 120.567 120.400 0.167 0.000 2.104 106 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 106 D C 1.723 178.040 176.300 0.029 0.000 0.994 106 D CA 1.466 55.542 54.000 0.126 0.000 0.830 106 D CB -0.209 40.670 40.800 0.133 0.000 0.959 106 D HN 0.309 nan 8.370 nan 0.000 0.452 107 D N -1.320 119.104 120.400 0.041 0.000 2.213 107 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 107 D C 1.561 177.712 176.300 -0.248 0.000 0.961 107 D CA 0.656 54.609 54.000 -0.079 0.000 0.853 107 D CB -0.086 40.683 40.800 -0.053 0.000 0.967 107 D HN 0.367 nan 8.370 nan 0.000 0.496 108 Y N -0.823 119.286 120.300 -0.318 0.000 2.498 108 Y HA 0.336 4.886 4.550 -0.000 0.000 0.259 108 Y C 1.949 177.495 175.900 -0.590 0.000 1.086 108 Y CA 0.048 57.818 58.100 -0.550 0.000 1.287 108 Y CB 0.887 38.680 38.460 -1.111 0.000 1.146 108 Y HN -0.124 nan 8.280 nan 0.000 0.523 109 I N -2.111 118.249 120.570 -0.349 0.000 3.570 109 I HA -0.060 4.110 4.170 -0.000 0.000 0.270 109 I C 1.675 177.677 176.117 -0.192 0.000 1.162 109 I CA 0.291 61.384 61.300 -0.346 0.000 1.413 109 I CB -0.032 37.672 38.000 -0.493 0.000 1.437 109 I HN -0.158 nan 8.210 nan 0.000 0.457 110 V N 1.674 121.522 119.914 -0.110 0.000 2.379 110 V HA 0.001 4.121 4.120 -0.000 0.000 0.245 110 V C 1.371 177.427 176.094 -0.064 0.000 1.044 110 V CA 0.949 63.212 62.300 -0.062 0.000 1.036 110 V CB -0.840 30.978 31.823 -0.008 0.000 0.664 110 V HN 0.363 nan 8.190 nan 0.000 0.453 111 A N 0.398 123.175 122.820 -0.070 0.000 2.484 111 A HA 0.472 4.792 4.320 -0.000 0.000 0.268 111 A C 1.451 178.987 177.584 -0.079 0.000 1.114 111 A CA 0.693 52.688 52.037 -0.070 0.000 0.780 111 A CB -0.691 18.262 19.000 -0.078 0.000 1.061 111 A HN 1.316 nan 8.150 nan 0.000 0.505 112 G N 1.508 110.273 108.800 -0.058 0.000 2.175 112 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.244 112 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.244 112 G C 0.816 175.693 174.900 -0.038 0.000 0.982 112 G CA 0.569 45.642 45.100 -0.046 0.000 0.641 112 G HN 1.343 nan 8.290 nan 0.000 0.527 113 L N 0.797 121.990 121.223 -0.051 0.000 1.990 113 L HA 0.095 4.435 4.340 -0.000 0.000 0.213 113 L C 2.780 179.633 176.870 -0.029 0.000 1.072 113 L CA 3.163 57.972 54.840 -0.051 0.000 0.755 113 L CB -0.603 41.422 42.059 -0.057 0.000 0.889 113 L HN 0.425 nan 8.230 nan 0.000 0.432 114 R N -0.775 119.708 120.500 -0.028 0.000 2.073 114 R HA -0.142 4.198 4.340 -0.000 0.000 0.229 114 R C 2.251 178.545 176.300 -0.010 0.000 1.120 114 R CA 1.315 57.401 56.100 -0.022 0.000 0.967 114 R CB -0.423 29.861 30.300 -0.027 0.000 0.862 114 R HN 0.527 nan 8.270 nan 0.000 0.436 115 E N 0.564 120.759 120.200 -0.008 0.000 2.033 115 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 115 E C 1.912 178.530 176.600 0.030 0.000 1.011 115 E CA 1.854 58.253 56.400 -0.001 0.000 0.815 115 E CB 0.060 29.757 29.700 -0.005 0.000 0.755 115 E HN 0.080 nan 8.360 nan 0.000 0.451 116 V N 1.746 121.699 119.914 0.064 0.000 2.255 116 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 116 V C 2.070 178.299 176.094 0.226 0.000 1.051 116 V CA 2.125 64.530 62.300 0.175 0.000 1.018 116 V CB -0.704 31.196 31.823 0.128 0.000 0.641 116 V HN 0.326 nan 8.190 nan 0.000 0.445 117 N N -0.234 118.533 118.700 0.111 0.000 2.223 117 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 117 N C 1.921 177.470 175.510 0.065 0.000 1.016 117 N CA 1.266 54.373 53.050 0.094 0.000 0.863 117 N CB -0.454 38.038 38.487 0.009 0.000 0.983 117 N HN 0.436 nan 8.380 nan 0.000 0.429 118 R N 0.211 120.726 120.500 0.026 0.000 2.075 118 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 118 R C 1.556 177.840 176.300 -0.028 0.000 1.126 118 R CA 1.491 57.584 56.100 -0.012 0.000 0.963 118 R CB -0.160 30.126 30.300 -0.025 0.000 0.858 118 R HN 0.144 nan 8.270 nan 0.000 0.435 119 T N 0.056 114.577 114.554 -0.055 0.000 2.821 119 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 119 T C 0.956 175.459 174.700 -0.328 0.000 1.046 119 T CA 1.166 63.131 62.100 -0.225 0.000 1.139 119 T CB -0.115 68.541 68.868 -0.352 0.000 0.871 119 T HN 0.161 nan 8.240 nan 0.000 0.454 120 F N 1.400 121.374 119.950 0.039 0.000 2.693 120 F HA 0.348 4.875 4.527 -0.000 0.000 0.303 120 F C 0.845 176.699 175.800 0.089 0.000 1.097 120 F CA -0.590 57.453 58.000 0.071 0.000 1.330 120 F CB -0.488 38.567 39.000 0.092 0.000 1.067 120 F HN 0.026 nan 8.300 nan 0.000 0.565 121 N N 1.492 120.283 118.700 0.152 0.000 2.738 121 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 121 N C -0.879 174.673 175.510 0.070 0.000 1.047 121 N CA 0.475 53.581 53.050 0.093 0.000 0.707 121 N CB -1.474 37.086 38.487 0.121 0.000 0.937 121 N HN 0.301 nan 8.380 nan 0.000 0.545 122 L N 0.714 121.949 121.223 0.020 0.000 2.272 122 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 122 L C 0.586 177.154 176.870 -0.504 0.000 1.032 122 L CA -0.463 54.297 54.840 -0.134 0.000 0.810 122 L CB 1.499 43.710 42.059 0.253 0.000 1.205 122 L HN -0.052 nan 8.230 nan 0.000 0.422 123 S N 4.740 119.592 115.700 -1.414 0.000 2.505 123 S HA 0.152 4.622 4.470 -0.000 0.000 0.276 123 S C -1.412 172.820 174.600 -0.613 0.000 1.274 123 S CA -1.030 56.513 58.200 -1.096 0.000 1.053 123 S CB 1.046 63.330 63.200 -1.527 0.000 0.919 123 S HN 0.482 nan 8.310 nan 0.000 0.490 124 P HA -0.162 nan 4.420 nan 0.000 0.217 124 P C 1.601 178.904 177.300 0.006 0.000 1.148 124 P CA 1.215 64.310 63.100 -0.008 0.000 0.828 124 P CB -0.212 31.468 31.700 -0.034 0.000 0.783 125 S N -1.705 113.919 115.700 -0.126 0.000 2.383 125 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 125 S C 1.857 176.534 174.600 0.128 0.000 1.030 125 S CA 0.885 59.083 58.200 -0.003 0.000 1.002 125 S CB -1.570 61.601 63.200 -0.047 0.000 0.829 125 S HN 0.087 nan 8.310 nan 0.000 0.467 126 W N 1.163 122.359 121.300 -0.173 0.000 2.355 126 W HA 0.053 4.713 4.660 0.000 0.000 0.309 126 W C 2.228 178.602 176.519 -0.241 0.000 1.206 126 W CA 0.218 57.416 57.345 -0.246 0.000 1.284 126 W CB -1.706 27.449 29.460 -0.508 0.000 1.145 126 W HN 0.389 nan 8.180 nan 0.000 0.502 127 Y N -0.164 120.213 120.300 0.129 0.000 2.263 127 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 127 Y C 2.504 178.349 175.900 -0.092 0.000 1.130 127 Y CA 1.065 59.122 58.100 -0.072 0.000 1.179 127 Y CB -1.186 37.153 38.460 -0.202 0.000 0.998 127 Y HN -0.185 nan 8.280 nan 0.000 0.532 128 I N -0.095 120.549 120.570 0.123 0.000 2.163 128 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 128 I C 2.457 178.630 176.117 0.092 0.000 1.085 128 I CA 1.740 63.093 61.300 0.088 0.000 1.347 128 I CB -0.212 37.844 38.000 0.094 0.000 1.044 128 I HN 0.156 nan 8.210 nan 0.000 0.408 129 E N 1.284 121.567 120.200 0.139 0.000 2.077 129 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 129 E C 2.105 178.746 176.600 0.067 0.000 0.989 129 E CA 1.611 58.083 56.400 0.120 0.000 0.800 129 E CB -0.192 29.631 29.700 0.204 0.000 0.746 129 E HN 0.414 nan 8.360 nan 0.000 0.452 130 A N 0.351 123.188 122.820 0.028 0.000 1.908 130 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 130 A C 2.314 179.925 177.584 0.045 0.000 1.181 130 A CA 1.595 53.627 52.037 -0.009 0.000 0.627 130 A CB -0.769 18.189 19.000 -0.069 0.000 0.818 130 A HN 0.344 nan 8.150 nan 0.000 0.445 131 L N -0.960 120.279 121.223 0.028 0.000 2.109 131 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 131 L C 2.558 179.464 176.870 0.061 0.000 1.086 131 L CA 1.481 56.344 54.840 0.040 0.000 0.760 131 L CB -0.345 41.724 42.059 0.018 0.000 0.910 131 L HN 0.323 nan 8.230 nan 0.000 0.437 132 K N -1.109 119.329 120.400 0.064 0.000 2.103 132 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 132 K C 2.182 178.816 176.600 0.055 0.000 1.048 132 K CA 1.219 57.539 56.287 0.056 0.000 0.930 132 K CB -0.309 32.224 32.500 0.055 0.000 0.716 132 K HN 0.370 nan 8.250 nan 0.000 0.444 133 H N 1.060 120.125 119.070 -0.008 0.000 2.326 133 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 133 H C 2.066 177.389 175.328 -0.008 0.000 1.081 133 H CA 1.509 57.547 56.048 -0.017 0.000 1.334 133 H CB 0.022 29.763 29.762 -0.036 0.000 1.385 133 H HN 0.106 nan 8.280 nan 0.000 0.504 134 I N 0.928 121.549 120.570 0.084 0.000 2.194 134 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 134 I C 2.858 178.965 176.117 -0.016 0.000 1.093 134 I CA 1.371 62.692 61.300 0.035 0.000 1.355 134 I CB -0.266 37.777 38.000 0.071 0.000 1.046 134 I HN 0.216 nan 8.210 nan 0.000 0.413 135 K N 0.962 121.361 120.400 -0.002 0.000 2.032 135 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 135 K C 2.154 178.728 176.600 -0.042 0.000 1.048 135 K CA 1.661 57.946 56.287 -0.004 0.000 0.927 135 K CB -0.435 32.074 32.500 0.015 0.000 0.712 135 K HN 0.408 nan 8.250 nan 0.000 0.441 136 G N 1.614 110.361 108.800 -0.087 0.000 2.446 136 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 136 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 136 G C 1.452 176.275 174.900 -0.130 0.000 1.168 136 G CA 0.725 45.754 45.100 -0.120 0.000 0.771 136 G HN 0.200 nan 8.290 nan 0.000 0.551 137 K N 0.154 120.449 120.400 -0.175 0.000 2.062 137 K HA 0.064 4.384 4.320 -0.000 0.000 0.205 137 K C 2.633 179.196 176.600 -0.061 0.000 1.051 137 K CA 0.556 56.765 56.287 -0.130 0.000 0.941 137 K CB -0.771 31.645 32.500 -0.141 0.000 0.719 137 K HN 0.268 nan 8.250 nan 0.000 0.440 138 V N 1.106 120.996 119.914 -0.040 0.000 2.490 138 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 138 V C 2.355 178.443 176.094 -0.011 0.000 1.061 138 V CA 2.049 64.342 62.300 -0.013 0.000 1.064 138 V CB -0.962 30.866 31.823 0.007 0.000 0.670 138 V HN 0.413 nan 8.190 nan 0.000 0.461 139 G N -0.505 108.283 108.800 -0.020 0.000 2.479 139 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 139 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 139 G C 1.595 176.485 174.900 -0.016 0.000 1.115 139 G CA 1.225 46.315 45.100 -0.016 0.000 0.757 139 G HN 0.586 nan 8.290 nan 0.000 0.560 140 S N -0.427 115.260 115.700 -0.022 0.000 2.517 140 S HA 0.080 4.550 4.470 -0.000 0.000 0.214 140 S C 1.961 176.555 174.600 -0.011 0.000 0.991 140 S CA 0.147 58.337 58.200 -0.017 0.000 0.906 140 S CB 0.303 63.490 63.200 -0.023 0.000 0.789 140 S HN 0.498 nan 8.310 nan 0.000 0.513 141 Q N 0.217 120.011 119.800 -0.009 0.000 2.376 141 Q HA 0.338 4.678 4.340 -0.000 0.000 0.206 141 Q C -0.043 175.958 176.000 0.001 0.000 0.921 141 Q CA 0.527 56.328 55.803 -0.004 0.000 0.911 141 Q CB 0.391 29.127 28.738 -0.003 0.000 1.032 141 Q HN 0.395 nan 8.270 nan 0.000 0.510 142 L N -0.267 120.958 121.223 0.003 0.000 2.350 142 L HA 0.525 4.865 4.340 -0.000 0.000 0.260 142 L C -0.459 176.415 176.870 0.007 0.000 1.015 142 L CA -0.786 54.059 54.840 0.008 0.000 0.821 142 L CB 2.283 44.351 42.059 0.015 0.000 1.370 142 L HN -0.029 nan 8.230 nan 0.000 0.416 143 S N -0.560 115.146 115.700 0.009 0.000 2.720 143 S HA 0.922 5.392 4.470 -0.000 0.000 0.287 143 S C 0.011 174.617 174.600 0.010 0.000 1.168 143 S CA -0.144 58.061 58.200 0.008 0.000 0.832 143 S CB 1.596 64.799 63.200 0.005 0.000 1.166 143 S HN 1.306 nan 8.310 nan 0.000 0.493 144 G N 1.158 109.963 108.800 0.009 0.000 2.566 144 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 144 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 144 G C 0.541 175.448 174.900 0.013 0.000 1.225 144 G CA 0.746 45.852 45.100 0.010 0.000 0.966 144 G HN 0.770 nan 8.290 nan 0.000 0.560 145 Q N 0.924 120.733 119.800 0.015 0.000 2.123 145 Q HA 0.010 4.350 4.340 -0.000 0.000 0.199 145 Q C 0.528 176.544 176.000 0.027 0.000 0.966 145 Q CA 2.289 58.103 55.803 0.018 0.000 0.845 145 Q CB -1.295 27.454 28.738 0.019 0.000 0.907 145 Q HN 0.486 nan 8.270 nan 0.000 0.439 146 P HA -0.167 nan 4.420 nan 0.000 0.216 146 P C 1.602 178.925 177.300 0.038 0.000 1.153 146 P CA 0.880 64.002 63.100 0.036 0.000 0.858 146 P CB -0.100 31.617 31.700 0.029 0.000 0.789 147 L N -0.816 120.424 121.223 0.028 0.000 2.017 147 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 147 L C 2.091 178.977 176.870 0.026 0.000 1.073 147 L CA 2.220 57.075 54.840 0.026 0.000 0.745 147 L CB -1.703 40.365 42.059 0.016 0.000 0.894 147 L HN -0.047 nan 8.230 nan 0.000 0.432 148 T N -0.471 114.094 114.554 0.018 0.000 2.720 148 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 148 T C 1.758 176.461 174.700 0.004 0.000 1.037 148 T CA 1.527 63.631 62.100 0.007 0.000 1.144 148 T CB -0.189 68.679 68.868 0.001 0.000 0.864 148 T HN 0.373 nan 8.240 nan 0.000 0.444 149 E N 1.027 121.246 120.200 0.031 0.000 2.031 149 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 149 E C 2.647 179.332 176.600 0.141 0.000 0.994 149 E CA 1.285 57.729 56.400 0.074 0.000 0.800 149 E CB -0.574 29.200 29.700 0.122 0.000 0.752 149 E HN 0.485 nan 8.360 nan 0.000 0.447 150 A N 2.105 125.003 122.820 0.131 0.000 1.873 150 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 150 A C 1.986 179.645 177.584 0.125 0.000 1.193 150 A CA 1.942 54.067 52.037 0.146 0.000 0.629 150 A CB -0.694 18.359 19.000 0.088 0.000 0.826 150 A HN 0.178 nan 8.150 nan 0.000 0.447 151 N N 0.272 119.012 118.700 0.066 0.000 2.149 151 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 151 N C 1.875 177.401 175.510 0.027 0.000 1.019 151 N CA 1.574 54.651 53.050 0.046 0.000 0.857 151 N CB -0.637 37.863 38.487 0.022 0.000 0.997 151 N HN 0.496 nan 8.380 nan 0.000 0.426 152 A N 0.281 123.074 122.820 -0.044 0.000 1.883 152 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 152 A C 1.892 179.376 177.584 -0.166 0.000 1.186 152 A CA 1.315 53.250 52.037 -0.169 0.000 0.624 152 A CB -0.972 17.806 19.000 -0.370 0.000 0.822 152 A HN 0.331 nan 8.150 nan 0.000 0.444 153 Y N -0.361 119.984 120.300 0.075 0.000 2.314 153 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 153 Y C 2.188 178.195 175.900 0.178 0.000 1.129 153 Y CA 0.870 59.037 58.100 0.111 0.000 1.201 153 Y CB -0.431 38.069 38.460 0.066 0.000 0.999 153 Y HN 0.210 nan 8.280 nan 0.000 0.541 154 I N -0.136 120.587 120.570 0.255 0.000 2.179 154 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 154 I C 1.750 177.970 176.117 0.173 0.000 1.088 154 I CA 1.497 62.916 61.300 0.199 0.000 1.357 154 I CB -0.294 37.786 38.000 0.133 0.000 1.051 154 I HN 0.144 nan 8.210 nan 0.000 0.409 155 D N -0.065 120.417 120.400 0.137 0.000 2.144 155 D HA -0.216 4.424 4.640 -0.000 0.000 0.200 155 D C 1.914 178.300 176.300 0.145 0.000 0.978 155 D CA 1.154 55.219 54.000 0.109 0.000 0.833 155 D CB -0.340 40.502 40.800 0.070 0.000 0.961 155 D HN 0.327 nan 8.370 nan 0.000 0.470 156 Y N 1.250 121.584 120.300 0.057 0.000 2.128 156 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 156 Y C 2.408 178.374 175.900 0.109 0.000 1.154 156 Y CA 1.225 59.369 58.100 0.073 0.000 1.149 156 Y CB -0.441 38.078 38.460 0.099 0.000 0.976 156 Y HN 0.014 nan 8.280 nan 0.000 0.505 157 C N 0.054 119.499 119.300 0.241 0.000 2.432 157 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 157 C C 2.771 177.819 174.990 0.097 0.000 1.249 157 C CA 1.221 60.360 59.018 0.203 0.000 1.725 157 C CB -1.419 26.526 27.740 0.342 0.000 2.028 157 C HN 0.596 nan 8.230 nan 0.000 0.477 158 I N 1.278 121.899 120.570 0.085 0.000 2.194 158 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 158 I C 2.448 178.572 176.117 0.013 0.000 1.093 158 I CA 1.482 62.811 61.300 0.049 0.000 1.355 158 I CB -0.626 37.406 38.000 0.053 0.000 1.046 158 I HN 0.489 nan 8.210 nan 0.000 0.413 159 N N 0.874 119.563 118.700 -0.019 0.000 2.142 159 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 159 N C 1.932 177.381 175.510 -0.102 0.000 1.023 159 N CA 1.568 54.580 53.050 -0.063 0.000 0.852 159 N CB -0.103 38.330 38.487 -0.090 0.000 0.998 159 N HN 0.336 nan 8.380 nan 0.000 0.424 160 A N 0.944 123.666 122.820 -0.162 0.000 2.024 160 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 160 A C 2.127 179.676 177.584 -0.059 0.000 1.164 160 A CA 0.937 52.882 52.037 -0.153 0.000 0.643 160 A CB -0.454 18.433 19.000 -0.189 0.000 0.806 160 A HN 0.235 nan 8.150 nan 0.000 0.451 161 L N -0.418 120.795 121.223 -0.017 0.000 2.591 161 L HA 0.094 4.434 4.340 -0.000 0.000 0.228 161 L C 0.631 177.497 176.870 -0.007 0.000 1.133 161 L CA -0.188 54.655 54.840 0.004 0.000 0.880 161 L CB 0.114 42.195 42.059 0.037 0.000 1.033 161 L HN 0.198 nan 8.230 nan 0.000 0.450 162 S N 0.000 115.690 115.700 -0.016 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 162 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517