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 1sct_1_F DATA FIRST_RESID 2 DATA SEQUENCE KVAELANAVV SNADQKDLLR MSWGVLSVDM EGTGLMLMAN LFKTSPSAKG DATA SEQUENCE KFARLGDVSA GKDNSKLRGH SITLMYALQN FVDALDDVER LKCVVEKFAV DATA SEQUENCE NHINRQISAD EFGEIVGPLR QTLKARMGNY FDEDTVAAWA SLVAVVQASL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.585 176.600 -0.026 0.000 0.988 2 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 3 V N 2.778 122.675 119.914 -0.028 0.000 2.332 3 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 3 V C 2.124 178.198 176.094 -0.033 0.000 1.055 3 V CA 2.443 64.722 62.300 -0.035 0.000 1.038 3 V CB -0.785 31.018 31.823 -0.033 0.000 0.651 3 V HN 0.830 nan 8.190 nan 0.000 0.450 4 A N -0.842 121.963 122.820 -0.025 0.000 1.969 4 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 4 A C 2.270 179.839 177.584 -0.024 0.000 1.169 4 A CA 1.752 53.775 52.037 -0.022 0.000 0.635 4 A CB -0.384 18.606 19.000 -0.017 0.000 0.810 4 A HN 0.606 nan 8.150 nan 0.000 0.445 5 E N -0.218 119.968 120.200 -0.024 0.000 2.046 5 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 5 E C 1.919 178.501 176.600 -0.030 0.000 0.982 5 E CA 0.864 57.250 56.400 -0.024 0.000 0.800 5 E CB -0.148 29.539 29.700 -0.021 0.000 0.756 5 E HN 0.623 nan 8.360 nan 0.000 0.449 6 L N 0.280 121.482 121.223 -0.034 0.000 2.093 6 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 6 L C 2.575 179.413 176.870 -0.053 0.000 1.085 6 L CA 0.869 55.683 54.840 -0.043 0.000 0.755 6 L CB -0.416 41.614 42.059 -0.047 0.000 0.904 6 L HN 0.181 nan 8.230 nan 0.000 0.435 7 A N 0.526 123.315 122.820 -0.051 0.000 1.902 7 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 7 A C 2.059 179.616 177.584 -0.045 0.000 1.181 7 A CA 2.160 54.165 52.037 -0.053 0.000 0.623 7 A CB -0.719 18.257 19.000 -0.041 0.000 0.818 7 A HN 0.479 nan 8.150 nan 0.000 0.443 8 N N 0.195 118.874 118.700 -0.035 0.000 2.120 8 N HA -0.075 4.664 4.740 -0.000 0.000 0.188 8 N C 1.746 177.235 175.510 -0.035 0.000 1.024 8 N CA 1.948 54.980 53.050 -0.030 0.000 0.852 8 N CB -0.363 38.109 38.487 -0.024 0.000 1.003 8 N HN 0.341 nan 8.380 nan 0.000 0.424 9 A N -0.017 122.781 122.820 -0.038 0.000 1.908 9 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 9 A C 2.447 180.000 177.584 -0.051 0.000 1.181 9 A CA 1.685 53.698 52.037 -0.040 0.000 0.627 9 A CB -1.012 17.965 19.000 -0.038 0.000 0.818 9 A HN 0.201 nan 8.150 nan 0.000 0.445 10 V N -0.573 119.303 119.914 -0.063 0.000 2.295 10 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 10 V C 2.571 178.621 176.094 -0.074 0.000 1.049 10 V CA 1.970 64.220 62.300 -0.082 0.000 1.024 10 V CB -0.523 31.236 31.823 -0.107 0.000 0.648 10 V HN 0.371 nan 8.190 nan 0.000 0.447 11 V N -0.314 119.565 119.914 -0.058 0.000 2.490 11 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 11 V C 2.474 178.544 176.094 -0.040 0.000 1.061 11 V CA 2.211 64.484 62.300 -0.046 0.000 1.064 11 V CB -0.372 31.431 31.823 -0.034 0.000 0.670 11 V HN 0.562 nan 8.190 nan 0.000 0.461 12 S N -0.396 115.282 115.700 -0.038 0.000 2.428 12 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 12 S C 1.231 175.810 174.600 -0.035 0.000 1.014 12 S CA 0.392 58.572 58.200 -0.032 0.000 0.957 12 S CB -0.293 62.890 63.200 -0.029 0.000 0.784 12 S HN 0.568 nan 8.310 nan 0.000 0.499 13 N N 1.621 120.295 118.700 -0.045 0.000 2.521 13 N HA 0.342 5.081 4.740 -0.000 0.000 0.236 13 N C 0.703 176.183 175.510 -0.050 0.000 1.067 13 N CA 0.011 53.033 53.050 -0.046 0.000 0.939 13 N CB 1.046 39.501 38.487 -0.053 0.000 1.201 13 N HN 0.189 nan 8.380 nan 0.000 0.511 14 A N 3.358 126.155 122.820 -0.039 0.000 1.908 14 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 14 A C 1.567 179.128 177.584 -0.038 0.000 1.181 14 A CA 1.392 53.408 52.037 -0.035 0.000 0.627 14 A CB -0.066 18.919 19.000 -0.025 0.000 0.818 14 A HN 0.586 nan 8.150 nan 0.000 0.445 15 D N -0.574 119.804 120.400 -0.038 0.000 2.144 15 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 15 D C 2.141 178.410 176.300 -0.052 0.000 0.978 15 D CA 1.259 55.236 54.000 -0.037 0.000 0.833 15 D CB -0.413 40.368 40.800 -0.032 0.000 0.961 15 D HN 0.608 nan 8.370 nan 0.000 0.470 16 Q N 0.350 120.109 119.800 -0.068 0.000 2.167 16 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 16 Q C 2.027 177.949 176.000 -0.130 0.000 0.970 16 Q CA 0.833 56.576 55.803 -0.101 0.000 0.855 16 Q CB 0.106 28.777 28.738 -0.111 0.000 0.911 16 Q HN 0.254 nan 8.270 nan 0.000 0.438 17 K N 0.558 120.894 120.400 -0.106 0.000 2.057 17 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 17 K C 1.616 178.169 176.600 -0.079 0.000 1.049 17 K CA 1.453 57.677 56.287 -0.105 0.000 0.931 17 K CB 0.020 32.477 32.500 -0.072 0.000 0.714 17 K HN 0.160 nan 8.250 nan 0.000 0.440 18 D N 1.046 121.415 120.400 -0.052 0.000 2.104 18 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 18 D C 1.923 178.210 176.300 -0.021 0.000 0.994 18 D CA 1.128 55.112 54.000 -0.027 0.000 0.830 18 D CB -0.207 40.581 40.800 -0.019 0.000 0.959 18 D HN 0.150 nan 8.370 nan 0.000 0.452 19 L N 0.140 121.336 121.223 -0.044 0.000 2.141 19 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 19 L C 2.526 179.376 176.870 -0.033 0.000 1.094 19 L CA 0.478 55.302 54.840 -0.027 0.000 0.763 19 L CB -0.278 41.753 42.059 -0.047 0.000 0.908 19 L HN 0.029 nan 8.230 nan 0.000 0.437 20 L N -0.742 120.387 121.223 -0.157 0.000 2.072 20 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 20 L C 2.768 179.662 176.870 0.039 0.000 1.079 20 L CA 1.124 55.800 54.840 -0.272 0.000 0.752 20 L CB -0.355 41.373 42.059 -0.551 0.000 0.906 20 L HN 0.151 nan 8.230 nan 0.000 0.436 21 R N -0.697 119.830 120.500 0.046 0.000 2.090 21 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 21 R C 2.293 178.703 176.300 0.184 0.000 1.110 21 R CA 1.142 57.333 56.100 0.151 0.000 0.973 21 R CB -0.193 30.158 30.300 0.085 0.000 0.869 21 R HN 0.305 nan 8.270 nan 0.000 0.440 22 M N 0.684 120.355 119.600 0.119 0.000 2.132 22 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 22 M C 2.006 178.391 176.300 0.141 0.000 1.065 22 M CA 2.017 57.377 55.300 0.100 0.000 1.122 22 M CB 0.034 32.670 32.600 0.060 0.000 1.365 22 M HN 0.171 nan 8.290 nan 0.000 0.411 23 S N -0.715 115.119 115.700 0.225 0.000 2.436 23 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 23 S C 1.872 176.677 174.600 0.341 0.000 1.014 23 S CA 0.383 58.755 58.200 0.286 0.000 0.950 23 S CB -1.167 62.291 63.200 0.430 0.000 0.784 23 S HN 0.801 nan 8.310 nan 0.000 0.504 24 W N 2.668 124.126 121.300 0.265 0.000 2.374 24 W HA -0.049 4.611 4.660 -0.000 0.000 0.288 24 W C 2.068 178.646 176.519 0.099 0.000 1.218 24 W CA 0.970 58.450 57.345 0.225 0.000 1.245 24 W CB -0.649 28.958 29.460 0.244 0.000 1.126 24 W HN 0.475 nan 8.180 nan 0.000 0.545 25 G N 0.746 109.546 108.800 0.000 0.000 2.469 25 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 25 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 25 G C 1.350 176.139 174.900 -0.185 0.000 1.136 25 G CA 1.608 46.639 45.100 -0.116 0.000 0.759 25 G HN 0.227 nan 8.290 nan 0.000 0.562 26 V N 0.651 120.490 119.914 -0.125 0.000 2.346 26 V HA 0.008 4.128 4.120 -0.000 0.000 0.244 26 V C 2.850 178.818 176.094 -0.209 0.000 1.037 26 V CA 1.097 63.322 62.300 -0.124 0.000 1.029 26 V CB -0.400 31.397 31.823 -0.043 0.000 0.663 26 V HN 0.319 nan 8.190 nan 0.000 0.454 27 L N 1.119 122.193 121.223 -0.249 0.000 2.131 27 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 27 L C 2.398 178.908 176.870 -0.600 0.000 1.092 27 L CA 1.849 56.481 54.840 -0.348 0.000 0.759 27 L CB -0.582 41.313 42.059 -0.274 0.000 0.903 27 L HN 0.548 nan 8.230 nan 0.000 0.435 28 S N -2.019 113.148 115.700 -0.888 0.000 2.575 28 S HA 0.023 4.493 4.470 -0.000 0.000 0.215 28 S C 1.748 176.086 174.600 -0.436 0.000 0.966 28 S CA -0.065 57.613 58.200 -0.871 0.000 0.911 28 S CB -0.036 62.404 63.200 -1.266 0.000 0.780 28 S HN 0.107 nan 8.310 nan 0.000 0.514 29 V N 1.893 121.617 119.914 -0.316 0.000 2.324 29 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 29 V C 1.004 177.005 176.094 -0.155 0.000 1.060 29 V CA 2.166 64.352 62.300 -0.190 0.000 1.042 29 V CB -0.541 31.195 31.823 -0.144 0.000 0.650 29 V HN 0.583 nan 8.190 nan 0.000 0.450 30 D N -1.240 119.060 120.400 -0.166 0.000 2.432 30 D HA 0.263 4.903 4.640 -0.000 0.000 0.265 30 D C 1.021 177.234 176.300 -0.144 0.000 1.160 30 D CA -0.265 53.662 54.000 -0.122 0.000 0.911 30 D CB 0.633 41.378 40.800 -0.093 0.000 1.052 30 D HN -0.070 nan 8.370 nan 0.000 0.508 31 M N 1.080 120.592 119.600 -0.147 0.000 2.065 31 M HA -0.134 4.346 4.480 -0.000 0.000 0.259 31 M C 1.832 178.080 176.300 -0.086 0.000 1.069 31 M CA 1.498 56.705 55.300 -0.156 0.000 1.110 31 M CB -0.750 31.761 32.600 -0.149 0.000 1.328 31 M HN 0.541 nan 8.290 nan 0.000 0.405 32 E N -0.091 120.087 120.200 -0.037 0.000 2.051 32 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 32 E C 2.096 178.678 176.600 -0.031 0.000 0.991 32 E CA 1.437 57.830 56.400 -0.012 0.000 0.799 32 E CB -0.227 29.478 29.700 0.009 0.000 0.748 32 E HN 0.528 nan 8.360 nan 0.000 0.449 33 G N -0.214 108.560 108.800 -0.043 0.000 2.421 33 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 33 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 33 G C 1.625 176.486 174.900 -0.065 0.000 1.171 33 G CA 1.382 46.453 45.100 -0.048 0.000 0.775 33 G HN 0.289 nan 8.290 nan 0.000 0.543 34 T N 0.865 115.364 114.554 -0.091 0.000 2.821 34 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 34 T C 2.478 177.121 174.700 -0.095 0.000 1.046 34 T CA 1.268 63.304 62.100 -0.106 0.000 1.139 34 T CB -0.424 68.356 68.868 -0.146 0.000 0.871 34 T HN 0.351 nan 8.240 nan 0.000 0.454 35 G N 1.650 110.402 108.800 -0.080 0.000 2.421 35 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 35 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 35 G C 1.423 176.287 174.900 -0.060 0.000 1.171 35 G CA 0.439 45.497 45.100 -0.069 0.000 0.775 35 G HN 0.316 nan 8.290 nan 0.000 0.543 36 L N 0.255 121.455 121.223 -0.038 0.000 2.083 36 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 36 L C 2.798 179.645 176.870 -0.039 0.000 1.083 36 L CA 1.648 56.477 54.840 -0.018 0.000 0.752 36 L CB -0.599 41.456 42.059 -0.007 0.000 0.899 36 L HN 0.328 nan 8.230 nan 0.000 0.433 37 M N -2.015 117.550 119.600 -0.059 0.000 2.200 37 M HA -0.190 4.290 4.480 -0.000 0.000 0.265 37 M C 2.108 178.347 176.300 -0.101 0.000 1.066 37 M CA 1.428 56.685 55.300 -0.070 0.000 1.127 37 M CB -0.020 32.536 32.600 -0.074 0.000 1.379 37 M HN 0.263 nan 8.290 nan 0.000 0.420 38 L N 0.715 121.865 121.223 -0.122 0.000 2.093 38 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 38 L C 2.167 178.903 176.870 -0.223 0.000 1.085 38 L CA 1.721 56.463 54.840 -0.162 0.000 0.755 38 L CB -0.477 41.486 42.059 -0.161 0.000 0.904 38 L HN 0.336 nan 8.230 nan 0.000 0.435 39 M N -1.023 118.444 119.600 -0.221 0.000 2.156 39 M HA -0.054 4.425 4.480 -0.000 0.000 0.264 39 M C 2.424 178.476 176.300 -0.413 0.000 1.067 39 M CA 1.601 56.663 55.300 -0.396 0.000 1.131 39 M CB -1.534 30.945 32.600 -0.203 0.000 1.368 39 M HN 0.395 nan 8.290 nan 0.000 0.416 40 A N 0.955 123.701 122.820 -0.123 0.000 1.908 40 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 40 A C 1.980 179.524 177.584 -0.067 0.000 1.181 40 A CA 1.838 53.876 52.037 0.001 0.000 0.627 40 A CB -0.784 18.222 19.000 0.009 0.000 0.818 40 A HN 0.482 nan 8.150 nan 0.000 0.445 41 N N -0.309 118.318 118.700 -0.122 0.000 2.244 41 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 41 N C 1.588 176.999 175.510 -0.165 0.000 1.016 41 N CA 1.400 54.380 53.050 -0.118 0.000 0.866 41 N CB -0.530 37.887 38.487 -0.117 0.000 0.980 41 N HN 0.474 nan 8.380 nan 0.000 0.430 42 L N 0.080 121.120 121.223 -0.305 0.000 2.046 42 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 42 L C 1.620 178.306 176.870 -0.306 0.000 1.077 42 L CA 1.514 56.138 54.840 -0.359 0.000 0.747 42 L CB -0.590 41.140 42.059 -0.548 0.000 0.896 42 L HN -0.088 nan 8.230 nan 0.000 0.432 43 F N 0.159 120.060 119.950 -0.081 0.000 2.293 43 F HA -0.085 4.442 4.527 0.000 0.000 0.300 43 F C 2.355 178.133 175.800 -0.036 0.000 1.086 43 F CA 1.089 59.053 58.000 -0.060 0.000 1.375 43 F CB -0.839 38.110 39.000 -0.085 0.000 1.045 43 F HN 0.077 nan 8.300 nan 0.000 0.516 44 K N -0.621 119.840 120.400 0.102 0.000 2.103 44 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 44 K C 2.028 178.648 176.600 0.032 0.000 1.052 44 K CA 1.665 57.985 56.287 0.055 0.000 0.945 44 K CB -0.382 32.130 32.500 0.019 0.000 0.722 44 K HN 0.133 nan 8.250 nan 0.000 0.443 45 T N 0.325 114.884 114.554 0.009 0.000 2.851 45 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 45 T C 0.588 175.300 174.700 0.020 0.000 1.043 45 T CA 0.772 62.871 62.100 -0.002 0.000 1.140 45 T CB 0.170 69.016 68.868 -0.036 0.000 0.872 45 T HN -0.001 nan 8.240 nan 0.000 0.446 46 S N 2.296 118.021 115.700 0.040 0.000 2.516 46 S HA 0.271 4.741 4.470 -0.000 0.000 0.268 46 S C -1.881 172.794 174.600 0.126 0.000 1.251 46 S CA -1.147 57.096 58.200 0.072 0.000 1.153 46 S CB 1.696 64.942 63.200 0.076 0.000 1.009 46 S HN 0.266 nan 8.310 nan 0.000 0.479 47 P HA -0.165 nan 4.420 nan 0.000 0.221 47 P C 1.614 178.984 177.300 0.116 0.000 1.145 47 P CA 1.077 64.241 63.100 0.107 0.000 0.795 47 P CB 0.141 31.878 31.700 0.063 0.000 0.775 48 S N 0.506 116.273 115.700 0.111 0.000 2.368 48 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 48 S C 2.255 176.952 174.600 0.162 0.000 1.029 48 S CA 1.236 59.501 58.200 0.109 0.000 0.988 48 S CB -1.294 61.958 63.200 0.086 0.000 0.838 48 S HN 0.146 nan 8.310 nan 0.000 0.462 49 A N 2.181 125.137 122.820 0.227 0.000 1.940 49 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 49 A C 2.206 180.115 177.584 0.543 0.000 1.176 49 A CA 1.812 54.073 52.037 0.374 0.000 0.631 49 A CB -0.807 18.425 19.000 0.386 0.000 0.814 49 A HN 0.690 nan 8.150 nan 0.000 0.446 50 K N -0.886 119.767 120.400 0.422 0.000 2.173 50 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 50 K C 1.993 178.683 176.600 0.150 0.000 1.046 50 K CA 1.194 57.582 56.287 0.169 0.000 0.929 50 K CB -0.455 32.028 32.500 -0.027 0.000 0.720 50 K HN 0.520 nan 8.250 nan 0.000 0.453 51 G N 1.447 110.331 108.800 0.141 0.000 2.403 51 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 51 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 51 G C 1.357 176.301 174.900 0.073 0.000 1.154 51 G CA 0.313 45.462 45.100 0.082 0.000 0.784 51 G HN 0.076 nan 8.290 nan 0.000 0.538 52 K N 0.224 120.678 120.400 0.089 0.000 2.209 52 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 52 K C 1.052 177.521 176.600 -0.218 0.000 1.048 52 K CA 0.506 56.741 56.287 -0.087 0.000 0.940 52 K CB -0.325 32.074 32.500 -0.168 0.000 0.729 52 K HN 0.463 nan 8.250 nan 0.000 0.451 53 F N 0.215 120.194 119.950 0.049 0.000 2.730 53 F HA 0.246 4.773 4.527 -0.000 0.000 0.295 53 F C 1.653 177.421 175.800 -0.052 0.000 1.143 53 F CA -0.366 57.635 58.000 0.002 0.000 1.367 53 F CB -0.194 38.842 39.000 0.059 0.000 0.970 53 F HN -0.117 nan 8.300 nan 0.000 0.514 54 A N 0.786 123.654 122.820 0.080 0.000 1.958 54 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 54 A C 2.496 180.092 177.584 0.020 0.000 1.178 54 A CA 2.097 54.151 52.037 0.028 0.000 0.642 54 A CB -0.662 18.344 19.000 0.010 0.000 0.816 54 A HN 0.474 nan 8.150 nan 0.000 0.453 55 R N -0.115 120.399 120.500 0.024 0.000 2.091 55 R HA -0.103 4.236 4.340 -0.000 0.000 0.238 55 R C 1.695 178.014 176.300 0.032 0.000 1.136 55 R CA 1.778 57.891 56.100 0.022 0.000 0.959 55 R CB -0.471 29.841 30.300 0.019 0.000 0.856 55 R HN 0.521 nan 8.270 nan 0.000 0.437 56 L N 0.325 121.581 121.223 0.055 0.000 2.456 56 L HA 0.039 4.379 4.340 -0.000 0.000 0.224 56 L C 1.510 178.380 176.870 -0.000 0.000 1.148 56 L CA 0.670 55.535 54.840 0.042 0.000 0.825 56 L CB -0.706 41.389 42.059 0.061 0.000 0.937 56 L HN 0.705 nan 8.230 nan 0.000 0.450 57 G N 0.367 109.158 108.800 -0.015 0.000 2.498 57 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 57 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 57 G C -0.259 174.596 174.900 -0.075 0.000 1.170 57 G CA 0.034 45.114 45.100 -0.035 0.000 0.944 57 G HN 0.242 nan 8.290 nan 0.000 0.567 58 D N 1.012 121.369 120.400 -0.072 0.000 2.483 58 D HA 0.437 5.077 4.640 -0.000 0.000 0.220 58 D C 1.521 177.744 176.300 -0.129 0.000 1.173 58 D CA 0.308 54.249 54.000 -0.098 0.000 0.964 58 D CB 0.835 41.596 40.800 -0.065 0.000 1.046 58 D HN 0.326 nan 8.370 nan 0.000 0.517 59 V N 2.906 122.681 119.914 -0.232 0.000 2.913 59 V HA -0.172 3.948 4.120 -0.000 0.000 0.260 59 V C 2.030 177.976 176.094 -0.246 0.000 1.098 59 V CA 2.043 64.142 62.300 -0.335 0.000 1.121 59 V CB -0.214 31.172 31.823 -0.729 0.000 0.714 59 V HN 0.594 nan 8.190 nan 0.000 0.487 60 S N -0.460 115.130 115.700 -0.184 0.000 2.593 60 S HA 0.199 4.669 4.470 -0.000 0.000 0.217 60 S C 1.700 176.274 174.600 -0.044 0.000 0.966 60 S CA 0.569 58.715 58.200 -0.090 0.000 0.914 60 S CB 0.269 63.421 63.200 -0.080 0.000 0.776 60 S HN 0.526 nan 8.310 nan 0.000 0.523 61 A N 1.188 123.980 122.820 -0.046 0.000 2.208 61 A HA 0.567 4.887 4.320 -0.000 0.000 0.209 61 A C 1.660 179.239 177.584 -0.008 0.000 1.161 61 A CA 0.530 52.553 52.037 -0.024 0.000 0.782 61 A CB -1.223 17.762 19.000 -0.026 0.000 0.816 61 A HN 1.269 nan 8.150 nan 0.000 0.477 62 G N 0.389 109.190 108.800 0.001 0.000 2.550 62 G HA2 -0.436 3.523 3.960 -0.000 0.000 0.277 62 G HA3 -0.436 3.523 3.960 -0.000 0.000 0.277 62 G C 1.048 175.960 174.900 0.019 0.000 1.190 62 G CA 0.688 45.799 45.100 0.019 0.000 0.971 62 G HN 0.664 nan 8.290 nan 0.000 0.559 63 K N 0.396 120.806 120.400 0.017 0.000 2.286 63 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 63 K C 1.626 178.235 176.600 0.015 0.000 1.045 63 K CA 2.167 58.465 56.287 0.018 0.000 0.935 63 K CB -0.299 32.208 32.500 0.012 0.000 0.737 63 K HN 0.458 nan 8.250 nan 0.000 0.460 64 D N 0.744 121.149 120.400 0.009 0.000 2.347 64 D HA -0.096 4.544 4.640 -0.000 0.000 0.215 64 D C 0.199 176.502 176.300 0.006 0.000 0.976 64 D CA 0.512 54.516 54.000 0.005 0.000 0.884 64 D CB -0.144 40.656 40.800 0.000 0.000 0.915 64 D HN 0.188 nan 8.370 nan 0.000 0.526 65 N N 0.550 119.255 118.700 0.008 0.000 2.439 65 N HA -0.012 4.728 4.740 -0.000 0.000 0.249 65 N C 0.951 176.476 175.510 0.025 0.000 1.003 65 N CA -0.062 52.994 53.050 0.009 0.000 0.942 65 N CB 1.178 39.664 38.487 -0.002 0.000 1.115 65 N HN -0.200 nan 8.380 nan 0.000 0.505 66 S N 3.467 119.183 115.700 0.026 0.000 2.461 66 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 66 S C 1.481 176.112 174.600 0.053 0.000 1.005 66 S CA 0.631 58.853 58.200 0.036 0.000 0.942 66 S CB 0.043 63.260 63.200 0.029 0.000 0.776 66 S HN 0.545 nan 8.310 nan 0.000 0.514 67 K N 0.571 121.003 120.400 0.053 0.000 2.026 67 K HA 0.066 4.386 4.320 -0.000 0.000 0.208 67 K C 2.044 178.713 176.600 0.116 0.000 1.048 67 K CA 1.322 57.654 56.287 0.077 0.000 0.929 67 K CB -0.394 32.143 32.500 0.062 0.000 0.713 67 K HN 0.300 nan 8.250 nan 0.000 0.439 68 L N 1.320 122.599 121.223 0.094 0.000 2.093 68 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 68 L C 2.270 179.227 176.870 0.144 0.000 1.085 68 L CA 1.553 56.469 54.840 0.125 0.000 0.755 68 L CB -0.289 41.815 42.059 0.073 0.000 0.904 68 L HN 0.040 nan 8.230 nan 0.000 0.435 69 R N -0.797 119.760 120.500 0.095 0.000 2.066 69 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 69 R C 2.185 178.537 176.300 0.087 0.000 1.131 69 R CA 1.308 57.453 56.100 0.076 0.000 0.955 69 R CB -0.779 29.552 30.300 0.052 0.000 0.851 69 R HN 0.526 nan 8.270 nan 0.000 0.432 70 G N -0.349 108.509 108.800 0.096 0.000 2.446 70 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 70 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 70 G C 1.262 176.234 174.900 0.119 0.000 1.168 70 G CA 1.463 46.622 45.100 0.097 0.000 0.771 70 G HN 0.523 nan 8.290 nan 0.000 0.551 71 H N 0.907 120.029 119.070 0.087 0.000 2.321 71 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 71 H C 2.790 178.173 175.328 0.092 0.000 1.087 71 H CA 2.101 58.215 56.048 0.109 0.000 1.319 71 H CB -0.192 29.655 29.762 0.141 0.000 1.379 71 H HN 0.288 nan 8.280 nan 0.000 0.501 72 S N -0.180 115.519 115.700 -0.001 0.000 2.370 72 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 72 S C 2.268 176.837 174.600 -0.052 0.000 1.033 72 S CA 1.474 59.646 58.200 -0.047 0.000 1.011 72 S CB -0.221 63.002 63.200 0.038 0.000 0.852 72 S HN 0.411 nan 8.310 nan 0.000 0.457 73 I N 1.130 121.710 120.570 0.017 0.000 2.286 73 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 73 I C 2.461 178.679 176.117 0.168 0.000 1.104 73 I CA 1.052 62.409 61.300 0.093 0.000 1.397 73 I CB -0.730 37.350 38.000 0.134 0.000 1.072 73 I HN 0.231 nan 8.210 nan 0.000 0.417 74 T N 1.748 116.357 114.554 0.092 0.000 2.788 74 T HA -0.126 4.223 4.350 -0.000 0.000 0.268 74 T C 1.983 176.701 174.700 0.030 0.000 1.044 74 T CA 0.869 63.038 62.100 0.115 0.000 1.139 74 T CB -0.248 68.645 68.868 0.042 0.000 0.867 74 T HN 0.173 nan 8.240 nan 0.000 0.454 75 L N 1.032 122.171 121.223 -0.141 0.000 2.043 75 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 75 L C 1.966 178.775 176.870 -0.101 0.000 1.075 75 L CA 1.984 56.718 54.840 -0.178 0.000 0.752 75 L CB -1.070 40.841 42.059 -0.248 0.000 0.891 75 L HN 0.245 nan 8.230 nan 0.000 0.432 76 M N -1.701 117.874 119.600 -0.041 0.000 2.319 76 M HA -0.168 4.312 4.480 -0.000 0.000 0.265 76 M C 2.209 178.459 176.300 -0.084 0.000 1.068 76 M CA 1.178 56.476 55.300 -0.004 0.000 1.118 76 M CB -1.144 31.425 32.600 -0.051 0.000 1.395 76 M HN 0.246 nan 8.290 nan 0.000 0.435 77 Y N 0.056 120.374 120.300 0.030 0.000 2.457 77 Y HA 0.036 4.586 4.550 -0.000 0.000 0.292 77 Y C 2.453 178.299 175.900 -0.091 0.000 1.125 77 Y CA 1.007 59.120 58.100 0.022 0.000 1.254 77 Y CB -0.607 37.871 38.460 0.031 0.000 1.012 77 Y HN 0.251 nan 8.280 nan 0.000 0.555 78 A N -0.206 122.542 122.820 -0.120 0.000 1.968 78 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 78 A C 2.073 179.287 177.584 -0.617 0.000 1.169 78 A CA 1.063 52.813 52.037 -0.478 0.000 0.638 78 A CB -0.760 17.672 19.000 -0.946 0.000 0.812 78 A HN 0.453 nan 8.150 nan 0.000 0.446 79 L N -1.137 119.859 121.223 -0.379 0.000 2.109 79 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 79 L C 2.759 179.234 176.870 -0.659 0.000 1.086 79 L CA 1.415 56.041 54.840 -0.356 0.000 0.760 79 L CB -0.517 41.358 42.059 -0.306 0.000 0.910 79 L HN 0.431 nan 8.230 nan 0.000 0.437 80 Q N 1.054 120.505 119.800 -0.581 0.000 2.061 80 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 80 Q C 2.000 177.873 176.000 -0.212 0.000 0.984 80 Q CA 2.045 57.627 55.803 -0.369 0.000 0.846 80 Q CB -0.341 28.423 28.738 0.044 0.000 0.902 80 Q HN 0.331 nan 8.270 nan 0.000 0.421 81 N N -0.710 117.894 118.700 -0.159 0.000 2.069 81 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 81 N C 1.359 176.843 175.510 -0.043 0.000 1.031 81 N CA 1.471 54.469 53.050 -0.087 0.000 0.852 81 N CB -0.370 38.068 38.487 -0.082 0.000 1.018 81 N HN 0.254 nan 8.380 nan 0.000 0.423 82 F N 0.645 120.572 119.950 -0.038 0.000 2.102 82 F HA -0.045 4.481 4.527 -0.000 0.000 0.298 82 F C 2.538 178.262 175.800 -0.126 0.000 1.105 82 F CA 0.462 58.433 58.000 -0.048 0.000 1.239 82 F CB -1.060 37.914 39.000 -0.043 0.000 0.991 82 F HN -0.128 nan 8.300 nan 0.000 0.474 83 V N 0.121 120.009 119.914 -0.044 0.000 2.332 83 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 83 V C 1.812 177.864 176.094 -0.070 0.000 1.055 83 V CA 2.086 64.285 62.300 -0.168 0.000 1.038 83 V CB -0.589 30.942 31.823 -0.487 0.000 0.651 83 V HN 0.204 nan 8.190 nan 0.000 0.450 84 D N 0.145 120.523 120.400 -0.038 0.000 2.350 84 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 84 D C 1.744 178.061 176.300 0.027 0.000 0.968 84 D CA 1.192 55.199 54.000 0.012 0.000 0.894 84 D CB 0.006 40.825 40.800 0.031 0.000 0.909 84 D HN 0.493 nan 8.370 nan 0.000 0.520 85 A N -0.179 122.667 122.820 0.044 0.000 2.308 85 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 85 A C 1.901 179.501 177.584 0.026 0.000 1.216 85 A CA -0.226 51.845 52.037 0.056 0.000 0.864 85 A CB -0.249 18.821 19.000 0.116 0.000 0.902 85 A HN 0.156 nan 8.150 nan 0.000 0.499 86 L N -0.458 120.765 121.223 -0.000 0.000 2.450 86 L HA -0.106 4.234 4.340 -0.000 0.000 0.224 86 L C 0.839 177.695 176.870 -0.023 0.000 1.149 86 L CA 0.874 55.697 54.840 -0.028 0.000 0.816 86 L CB -0.131 41.894 42.059 -0.056 0.000 0.932 86 L HN 0.336 nan 8.230 nan 0.000 0.449 87 D N -1.125 119.270 120.400 -0.009 0.000 2.369 87 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 87 D C 0.088 176.385 176.300 -0.004 0.000 1.077 87 D CA 0.376 54.371 54.000 -0.008 0.000 0.842 87 D CB 0.680 41.478 40.800 -0.003 0.000 0.947 87 D HN 0.126 nan 8.370 nan 0.000 0.509 88 D N 0.887 121.288 120.400 0.000 0.000 2.402 88 D HA 0.062 4.702 4.640 -0.000 0.000 0.252 88 D C 1.462 177.764 176.300 0.003 0.000 1.294 88 D CA -0.486 53.516 54.000 0.003 0.000 0.948 88 D CB 1.885 42.690 40.800 0.010 0.000 1.202 88 D HN -0.296 nan 8.370 nan 0.000 0.561 89 V N 3.531 123.442 119.914 -0.004 0.000 2.282 89 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 89 V C 2.258 178.352 176.094 -0.000 0.000 1.057 89 V CA 1.441 63.737 62.300 -0.007 0.000 1.032 89 V CB -0.261 31.555 31.823 -0.011 0.000 0.645 89 V HN 0.532 nan 8.190 nan 0.000 0.447 90 E N -0.070 120.131 120.200 0.002 0.000 2.106 90 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 90 E C 2.334 178.942 176.600 0.013 0.000 0.984 90 E CA 1.187 57.590 56.400 0.005 0.000 0.806 90 E CB -0.303 29.398 29.700 0.002 0.000 0.750 90 E HN 0.596 nan 8.360 nan 0.000 0.458 91 R N 0.569 121.080 120.500 0.018 0.000 2.066 91 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 91 R C 2.492 178.825 176.300 0.055 0.000 1.131 91 R CA 0.793 56.912 56.100 0.031 0.000 0.955 91 R CB -0.316 30.003 30.300 0.032 0.000 0.851 91 R HN 0.147 nan 8.270 nan 0.000 0.432 92 L N 1.143 122.398 121.223 0.053 0.000 2.046 92 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 92 L C 2.396 179.308 176.870 0.071 0.000 1.077 92 L CA 1.750 56.636 54.840 0.076 0.000 0.747 92 L CB -0.440 41.632 42.059 0.023 0.000 0.896 92 L HN 0.328 nan 8.230 nan 0.000 0.432 93 K N -0.396 120.024 120.400 0.033 0.000 2.026 93 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 93 K C 2.263 178.883 176.600 0.033 0.000 1.048 93 K CA 1.924 58.223 56.287 0.020 0.000 0.929 93 K CB -0.176 32.326 32.500 0.004 0.000 0.713 93 K HN 0.636 nan 8.250 nan 0.000 0.439 94 C N -0.076 119.241 119.300 0.029 0.000 2.448 94 C HA 0.060 4.519 4.460 -0.000 0.000 0.280 94 C C 2.434 177.434 174.990 0.016 0.000 1.398 94 C CA 0.278 59.303 59.018 0.012 0.000 1.774 94 C CB -1.071 26.669 27.740 -0.001 0.000 1.888 94 C HN 0.331 nan 8.230 nan 0.000 0.519 95 V N -0.290 119.672 119.914 0.081 0.000 2.649 95 V HA 0.036 4.156 4.120 -0.000 0.000 0.248 95 V C 2.391 178.670 176.094 0.308 0.000 1.054 95 V CA 1.641 64.004 62.300 0.106 0.000 1.073 95 V CB -1.294 30.651 31.823 0.203 0.000 0.699 95 V HN 0.382 nan 8.190 nan 0.000 0.463 96 V N 1.112 121.245 119.914 0.364 0.000 2.255 96 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 96 V C 2.824 179.016 176.094 0.163 0.000 1.051 96 V CA 2.767 65.241 62.300 0.290 0.000 1.018 96 V CB -0.682 31.176 31.823 0.058 0.000 0.641 96 V HN 0.617 nan 8.190 nan 0.000 0.445 97 E N -0.184 120.056 120.200 0.067 0.000 2.070 97 E HA -0.334 4.016 4.350 -0.000 0.000 0.197 97 E C 2.178 178.775 176.600 -0.006 0.000 1.004 97 E CA 1.853 58.264 56.400 0.019 0.000 0.805 97 E CB -0.220 29.479 29.700 -0.002 0.000 0.744 97 E HN 0.510 nan 8.360 nan 0.000 0.451 98 K N 0.677 121.028 120.400 -0.081 0.000 2.009 98 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 98 K C 1.739 178.227 176.600 -0.187 0.000 1.049 98 K CA 1.537 57.698 56.287 -0.211 0.000 0.929 98 K CB -0.442 31.813 32.500 -0.408 0.000 0.714 98 K HN 0.003 nan 8.250 nan 0.000 0.440 99 F N 0.815 120.855 119.950 0.151 0.000 2.234 99 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 99 F C 2.373 178.337 175.800 0.273 0.000 1.087 99 F CA 0.894 59.037 58.000 0.238 0.000 1.340 99 F CB -1.049 38.160 39.000 0.349 0.000 1.031 99 F HN 0.202 nan 8.300 nan 0.000 0.500 100 A N -0.146 122.840 122.820 0.278 0.000 1.902 100 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 100 A C 2.430 180.098 177.584 0.140 0.000 1.181 100 A CA 1.883 53.997 52.037 0.129 0.000 0.623 100 A CB -1.239 17.768 19.000 0.011 0.000 0.818 100 A HN 0.160 nan 8.150 nan 0.000 0.443 101 V N 0.835 120.803 119.914 0.089 0.000 2.392 101 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 101 V C 2.136 178.261 176.094 0.052 0.000 1.059 101 V CA 2.376 64.705 62.300 0.048 0.000 1.051 101 V CB -1.238 30.590 31.823 0.010 0.000 0.658 101 V HN 0.673 nan 8.190 nan 0.000 0.455 102 N N -0.736 118.012 118.700 0.081 0.000 2.223 102 N HA -0.174 4.566 4.740 -0.000 0.000 0.185 102 N C 1.703 177.121 175.510 -0.154 0.000 1.016 102 N CA 1.481 54.523 53.050 -0.013 0.000 0.863 102 N CB -0.199 38.303 38.487 0.025 0.000 0.983 102 N HN 0.643 nan 8.380 nan 0.000 0.429 103 H N -0.483 118.655 119.070 0.114 0.000 2.486 103 H HA 0.232 4.788 4.556 -0.000 0.000 0.287 103 H C 1.760 177.115 175.328 0.045 0.000 1.010 103 H CA 0.399 56.505 56.048 0.097 0.000 1.324 103 H CB 0.204 30.045 29.762 0.132 0.000 1.446 103 H HN 0.101 nan 8.280 nan 0.000 0.537 104 I N 0.779 121.413 120.570 0.107 0.000 2.208 104 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 104 I C 1.446 177.580 176.117 0.030 0.000 1.097 104 I CA 1.094 62.427 61.300 0.055 0.000 1.363 104 I CB -0.110 37.910 38.000 0.034 0.000 1.051 104 I HN 0.289 nan 8.210 nan 0.000 0.413 105 N N 0.634 119.342 118.700 0.014 0.000 2.453 105 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 105 N C 1.271 176.771 175.510 -0.016 0.000 1.041 105 N CA 0.795 53.842 53.050 -0.004 0.000 0.900 105 N CB -0.055 38.424 38.487 -0.013 0.000 0.961 105 N HN 0.221 nan 8.380 nan 0.000 0.443 106 R N 0.447 120.934 120.500 -0.022 0.000 2.468 106 R HA 0.216 4.556 4.340 -0.000 0.000 0.280 106 R C -0.164 176.129 176.300 -0.011 0.000 0.963 106 R CA -0.251 55.825 56.100 -0.040 0.000 1.083 106 R CB -0.348 29.894 30.300 -0.095 0.000 1.200 106 R HN 0.254 nan 8.270 nan 0.000 0.541 107 Q N 0.694 120.504 119.800 0.017 0.000 2.470 107 Q HA -0.150 4.190 4.340 -0.000 0.000 0.294 107 Q C -0.672 175.361 176.000 0.055 0.000 1.356 107 Q CA 0.461 56.282 55.803 0.031 0.000 0.805 107 Q CB -0.955 27.793 28.738 0.017 0.000 1.157 107 Q HN 0.154 nan 8.270 nan 0.000 0.431 108 I N 1.313 121.941 120.570 0.097 0.000 2.325 108 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 108 I C 1.367 177.560 176.117 0.126 0.000 1.019 108 I CA 0.163 61.550 61.300 0.146 0.000 1.302 108 I CB 1.023 39.191 38.000 0.279 0.000 1.401 108 I HN 0.247 nan 8.210 nan 0.000 0.485 109 S N 5.133 120.898 115.700 0.109 0.000 2.634 109 S HA 0.451 4.921 4.470 -0.000 0.000 0.261 109 S C 1.295 175.958 174.600 0.105 0.000 1.271 109 S CA -0.064 58.186 58.200 0.084 0.000 0.985 109 S CB 1.150 64.391 63.200 0.069 0.000 0.968 109 S HN 0.676 nan 8.310 nan 0.000 0.568 110 A N 0.330 123.191 122.820 0.068 0.000 1.969 110 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 110 A C 1.763 179.424 177.584 0.128 0.000 1.169 110 A CA 1.511 53.594 52.037 0.076 0.000 0.635 110 A CB -0.917 18.105 19.000 0.035 0.000 0.810 110 A HN 0.850 nan 8.150 nan 0.000 0.445 111 D N -0.417 120.041 120.400 0.098 0.000 2.123 111 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 111 D C 1.865 178.225 176.300 0.100 0.000 0.976 111 D CA 1.267 55.320 54.000 0.088 0.000 0.831 111 D CB -0.283 40.554 40.800 0.062 0.000 0.974 111 D HN 0.605 nan 8.370 nan 0.000 0.469 112 E N -0.224 120.044 120.200 0.114 0.000 2.150 112 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 112 E C 1.745 178.422 176.600 0.129 0.000 0.985 112 E CA 0.377 56.844 56.400 0.112 0.000 0.814 112 E CB -0.114 29.659 29.700 0.121 0.000 0.752 112 E HN 0.181 nan 8.360 nan 0.000 0.466 113 F N 0.639 120.602 119.950 0.021 0.000 2.186 113 F HA -0.026 4.500 4.527 -0.000 0.000 0.299 113 F C 2.200 177.998 175.800 -0.004 0.000 1.090 113 F CA 1.528 59.523 58.000 -0.007 0.000 1.307 113 F CB -0.380 38.596 39.000 -0.041 0.000 1.019 113 F HN 0.008 nan 8.300 nan 0.000 0.489 114 G N -0.701 108.190 108.800 0.151 0.000 2.498 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 114 G C 1.442 176.338 174.900 -0.007 0.000 1.119 114 G CA 0.659 45.803 45.100 0.073 0.000 0.766 114 G HN 0.422 nan 8.290 nan 0.000 0.552 115 E N -0.617 119.567 120.200 -0.027 0.000 2.409 115 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 115 E C 2.061 178.603 176.600 -0.097 0.000 1.024 115 E CA -0.046 56.329 56.400 -0.042 0.000 0.861 115 E CB -0.036 29.652 29.700 -0.019 0.000 0.788 115 E HN 0.468 nan 8.360 nan 0.000 0.521 116 I N -0.031 120.434 120.570 -0.176 0.000 2.756 116 I HA -0.199 3.971 4.170 -0.000 0.000 0.262 116 I C 1.715 177.752 176.117 -0.133 0.000 1.225 116 I CA 0.775 61.952 61.300 -0.205 0.000 1.472 116 I CB 0.170 37.971 38.000 -0.332 0.000 1.094 116 I HN -0.082 nan 8.210 nan 0.000 0.454 117 V N 0.772 120.641 119.914 -0.074 0.000 2.343 117 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 117 V C 2.559 178.640 176.094 -0.022 0.000 1.051 117 V CA 1.969 64.257 62.300 -0.021 0.000 1.036 117 V CB -1.747 30.089 31.823 0.021 0.000 0.654 117 V HN 0.568 nan 8.190 nan 0.000 0.451 118 G N 0.503 109.285 108.800 -0.030 0.000 2.453 118 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 118 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 118 G C -0.138 174.726 174.900 -0.059 0.000 1.201 118 G CA 1.118 46.200 45.100 -0.031 0.000 0.784 118 G HN 0.506 nan 8.290 nan 0.000 0.545 119 P HA -0.140 nan 4.420 nan 0.000 0.218 119 P C 1.973 179.200 177.300 -0.123 0.000 1.154 119 P CA 0.717 63.745 63.100 -0.120 0.000 0.872 119 P CB -0.080 31.525 31.700 -0.160 0.000 0.790 120 L N -0.705 120.444 121.223 -0.124 0.000 2.093 120 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 120 L C 2.571 179.396 176.870 -0.075 0.000 1.085 120 L CA 1.707 56.458 54.840 -0.149 0.000 0.755 120 L CB -1.301 40.654 42.059 -0.172 0.000 0.904 120 L HN -0.133 nan 8.230 nan 0.000 0.435 121 R N -1.095 119.398 120.500 -0.013 0.000 2.073 121 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 121 R C 2.271 178.525 176.300 -0.077 0.000 1.134 121 R CA 1.591 57.721 56.100 0.050 0.000 0.952 121 R CB -0.148 30.196 30.300 0.072 0.000 0.850 121 R HN 0.311 nan 8.270 nan 0.000 0.433 122 Q N 0.060 119.797 119.800 -0.104 0.000 2.096 122 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 122 Q C 1.749 177.674 176.000 -0.126 0.000 0.982 122 Q CA 2.607 58.329 55.803 -0.136 0.000 0.850 122 Q CB -0.329 28.345 28.738 -0.107 0.000 0.901 122 Q HN 0.359 nan 8.270 nan 0.000 0.422 123 T N 0.444 114.934 114.554 -0.107 0.000 2.821 123 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 123 T C 1.688 176.345 174.700 -0.071 0.000 1.046 123 T CA 1.150 63.190 62.100 -0.100 0.000 1.139 123 T CB -0.196 68.597 68.868 -0.125 0.000 0.871 123 T HN 0.208 nan 8.240 nan 0.000 0.454 124 L N 0.306 121.510 121.223 -0.033 0.000 2.141 124 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 124 L C 2.640 179.565 176.870 0.091 0.000 1.094 124 L CA 1.260 56.150 54.840 0.084 0.000 0.763 124 L CB -0.345 41.859 42.059 0.241 0.000 0.908 124 L HN 0.204 nan 8.230 nan 0.000 0.437 125 K N -0.121 120.199 120.400 -0.133 0.000 2.025 125 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 125 K C 2.237 178.773 176.600 -0.107 0.000 1.049 125 K CA 1.316 57.431 56.287 -0.286 0.000 0.933 125 K CB -0.251 31.926 32.500 -0.538 0.000 0.714 125 K HN 0.264 nan 8.250 nan 0.000 0.438 126 A N 1.624 124.388 122.820 -0.095 0.000 1.933 126 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 126 A C 2.030 179.597 177.584 -0.029 0.000 1.175 126 A CA 1.288 53.289 52.037 -0.061 0.000 0.628 126 A CB -0.208 18.752 19.000 -0.067 0.000 0.814 126 A HN 0.137 nan 8.150 nan 0.000 0.444 127 R N -1.574 118.917 120.500 -0.016 0.000 2.112 127 R HA 0.161 4.501 4.340 -0.000 0.000 0.216 127 R C 1.675 177.997 176.300 0.037 0.000 1.080 127 R CA 0.842 56.938 56.100 -0.006 0.000 0.996 127 R CB -0.322 29.962 30.300 -0.027 0.000 0.902 127 R HN 0.440 nan 8.270 nan 0.000 0.449 128 M N -0.064 119.592 119.600 0.093 0.000 2.514 128 M HA 0.141 4.621 4.480 -0.000 0.000 0.258 128 M C 1.340 177.753 176.300 0.188 0.000 1.119 128 M CA 0.631 56.027 55.300 0.160 0.000 1.111 128 M CB -0.862 31.888 32.600 0.251 0.000 1.390 128 M HN 0.263 nan 8.290 nan 0.000 0.475 129 G N 2.273 111.148 108.800 0.125 0.000 2.660 129 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.321 129 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.321 129 G C 0.747 175.725 174.900 0.130 0.000 1.246 129 G CA 0.731 45.889 45.100 0.096 0.000 1.000 129 G HN 0.460 nan 8.290 nan 0.000 0.550 130 N N 0.332 119.100 118.700 0.114 0.000 2.571 130 N HA 0.038 4.778 4.740 -0.000 0.000 0.189 130 N C 1.176 176.628 175.510 -0.096 0.000 1.154 130 N CA 1.026 54.079 53.050 0.006 0.000 0.907 130 N CB -0.043 38.401 38.487 -0.072 0.000 0.977 130 N HN 0.572 nan 8.380 nan 0.000 0.449 131 Y N -0.833 119.525 120.300 0.097 0.000 2.531 131 Y HA 0.205 4.755 4.550 -0.000 0.000 0.249 131 Y C 0.352 176.310 175.900 0.097 0.000 1.168 131 Y CA -0.936 57.210 58.100 0.077 0.000 1.226 131 Y CB -0.050 38.439 38.460 0.050 0.000 1.177 131 Y HN -0.101 nan 8.280 nan 0.000 0.527 132 F N 3.045 123.062 119.950 0.112 0.000 2.602 132 F HA 0.222 4.749 4.527 0.000 0.000 0.367 132 F C -0.221 175.614 175.800 0.060 0.000 1.126 132 F CA -0.368 57.679 58.000 0.079 0.000 1.321 132 F CB 0.421 39.448 39.000 0.045 0.000 1.094 132 F HN 0.169 nan 8.300 nan 0.000 0.594 133 D N 2.502 122.348 120.400 -0.922 0.000 2.661 133 D HA 0.201 4.841 4.640 -0.000 0.000 0.228 133 D C -0.037 175.599 176.300 -1.105 0.000 1.183 133 D CA -0.679 52.818 54.000 -0.839 0.000 0.844 133 D CB 1.290 41.902 40.800 -0.314 0.000 1.555 133 D HN 0.452 nan 8.370 nan 0.000 0.453 134 E N 0.176 119.974 120.200 -0.671 0.000 2.268 134 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 134 E C 0.622 177.126 176.600 -0.160 0.000 0.995 134 E CA 1.216 57.432 56.400 -0.307 0.000 0.836 134 E CB -0.090 29.578 29.700 -0.054 0.000 0.763 134 E HN 0.464 nan 8.360 nan 0.000 0.491 135 D N -0.918 119.383 120.400 -0.166 0.000 2.182 135 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 135 D C 1.559 177.829 176.300 -0.050 0.000 0.986 135 D CA 1.529 55.478 54.000 -0.085 0.000 0.847 135 D CB -0.345 40.406 40.800 -0.081 0.000 0.942 135 D HN 0.199 nan 8.370 nan 0.000 0.467 136 T N -0.197 114.320 114.554 -0.061 0.000 2.746 136 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 136 T C 2.152 176.978 174.700 0.211 0.000 1.039 136 T CA 0.686 62.824 62.100 0.063 0.000 1.142 136 T CB -0.185 68.727 68.868 0.074 0.000 0.866 136 T HN -0.008 nan 8.240 nan 0.000 0.444 137 V N 1.644 121.656 119.914 0.162 0.000 2.427 137 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 137 V C 2.858 179.061 176.094 0.181 0.000 1.051 137 V CA 1.569 64.011 62.300 0.236 0.000 1.048 137 V CB -1.174 30.774 31.823 0.209 0.000 0.666 137 V HN 0.506 nan 8.190 nan 0.000 0.456 138 A N 0.199 123.072 122.820 0.089 0.000 1.902 138 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 138 A C 2.448 180.047 177.584 0.026 0.000 1.181 138 A CA 2.056 54.123 52.037 0.050 0.000 0.623 138 A CB -0.813 18.195 19.000 0.013 0.000 0.818 138 A HN 0.560 nan 8.150 nan 0.000 0.443 139 A N -1.510 121.301 122.820 -0.014 0.000 1.908 139 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 139 A C 1.987 179.463 177.584 -0.180 0.000 1.181 139 A CA 1.412 53.375 52.037 -0.124 0.000 0.627 139 A CB -0.914 17.972 19.000 -0.189 0.000 0.818 139 A HN 0.752 nan 8.150 nan 0.000 0.445 140 W N -0.406 120.898 121.300 0.006 0.000 2.388 140 W HA -0.007 4.653 4.660 0.000 0.000 0.294 140 W C 2.711 179.227 176.519 -0.006 0.000 1.212 140 W CA 1.268 58.617 57.345 0.007 0.000 1.271 140 W CB -0.030 29.448 29.460 0.031 0.000 1.126 140 W HN 0.395 nan 8.180 nan 0.000 0.535 141 A N -0.637 122.297 122.820 0.190 0.000 1.969 141 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 141 A C 1.975 179.589 177.584 0.050 0.000 1.169 141 A CA 1.976 54.081 52.037 0.113 0.000 0.635 141 A CB -0.949 18.102 19.000 0.085 0.000 0.810 141 A HN 0.154 nan 8.150 nan 0.000 0.445 142 S N -0.459 115.242 115.700 0.002 0.000 2.399 142 S HA -0.043 4.426 4.470 -0.000 0.000 0.231 142 S C 1.802 176.363 174.600 -0.064 0.000 1.022 142 S CA 1.074 59.251 58.200 -0.037 0.000 0.983 142 S CB -0.288 62.872 63.200 -0.067 0.000 0.803 142 S HN 0.537 nan 8.310 nan 0.000 0.480 143 L N 1.140 122.312 121.223 -0.084 0.000 2.068 143 L HA -0.017 4.322 4.340 -0.000 0.000 0.204 143 L C 2.147 178.964 176.870 -0.087 0.000 1.076 143 L CA 1.022 55.778 54.840 -0.141 0.000 0.753 143 L CB -0.372 41.563 42.059 -0.206 0.000 0.910 143 L HN 0.183 nan 8.230 nan 0.000 0.439 144 V N 0.415 120.357 119.914 0.047 0.000 2.392 144 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 144 V C 2.761 178.918 176.094 0.106 0.000 1.059 144 V CA 1.676 64.064 62.300 0.148 0.000 1.051 144 V CB -0.868 31.057 31.823 0.171 0.000 0.658 144 V HN 0.557 nan 8.190 nan 0.000 0.455 145 A N -0.335 122.510 122.820 0.041 0.000 2.019 145 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 145 A C 2.323 179.887 177.584 -0.033 0.000 1.164 145 A CA 1.790 53.836 52.037 0.015 0.000 0.644 145 A CB -0.488 18.514 19.000 0.003 0.000 0.805 145 A HN 0.389 nan 8.150 nan 0.000 0.449 146 V N -0.399 119.470 119.914 -0.075 0.000 2.427 146 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 146 V C 2.494 178.515 176.094 -0.122 0.000 1.051 146 V CA 1.893 64.132 62.300 -0.102 0.000 1.048 146 V CB -0.765 30.972 31.823 -0.142 0.000 0.666 146 V HN 0.386 nan 8.190 nan 0.000 0.456 147 V N -0.418 119.400 119.914 -0.159 0.000 2.379 147 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 147 V C 2.408 178.324 176.094 -0.297 0.000 1.044 147 V CA 1.704 63.851 62.300 -0.255 0.000 1.036 147 V CB -0.815 30.773 31.823 -0.391 0.000 0.664 147 V HN 0.529 nan 8.190 nan 0.000 0.453 148 Q N 0.188 119.878 119.800 -0.183 0.000 2.234 148 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 148 Q C 2.319 178.272 176.000 -0.078 0.000 0.980 148 Q CA 1.600 57.341 55.803 -0.104 0.000 0.869 148 Q CB -0.389 28.363 28.738 0.024 0.000 0.912 148 Q HN 0.687 nan 8.270 nan 0.000 0.436 149 A N 0.715 123.493 122.820 -0.071 0.000 2.067 149 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 149 A C 2.090 179.640 177.584 -0.056 0.000 1.158 149 A CA 1.438 53.445 52.037 -0.051 0.000 0.661 149 A CB -0.176 18.797 19.000 -0.046 0.000 0.801 149 A HN 0.400 nan 8.150 nan 0.000 0.452 150 S N -1.253 114.399 115.700 -0.080 0.000 2.535 150 S HA 0.371 4.841 4.470 -0.000 0.000 0.214 150 S C 0.670 175.232 174.600 -0.063 0.000 0.980 150 S CA -0.407 57.755 58.200 -0.064 0.000 0.907 150 S CB -0.363 62.800 63.200 -0.062 0.000 0.790 150 S HN 0.357 nan 8.310 nan 0.000 0.510 151 L N 0.000 121.170 121.223 -0.088 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 151 L CB 0.000 41.995 42.059 -0.106 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502