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 2ovi_1_C DATA FIRST_RESID 5 DATA SEQUENCE SLQEFLKTEP DGTLEVVAEQ YNTTLLEVVR NLPSSTVVPG DKFDTVWDTV DATA SEQUENCE CEWGNVTTLV HTADVILEFS GELPSGFHRH GYFNLRGKHG MSGHIKAENC DATA SEQUENCE THIALIERKF MGMDTASILF FNKEGSAMLK IFLGRDDHRQ LLSEQVSAFH DATA SEQUENCE TLAASL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.600 174.600 0.000 0.000 1.055 5 S CA 0.000 58.259 58.200 0.099 0.000 1.107 5 S CB 0.000 63.233 63.200 0.054 0.000 0.593 6 L N 4.278 125.271 121.223 -0.383 0.000 1.978 6 L HA -0.206 4.165 4.340 0.052 0.000 0.218 6 L C 2.515 179.267 176.870 -0.197 0.000 1.075 6 L CA 2.071 56.471 54.840 -0.734 0.000 0.767 6 L CB -0.358 41.242 42.059 -0.765 0.000 0.890 6 L HN 0.899 nan 8.230 nan 0.000 0.434 7 Q N -0.737 118.985 119.800 -0.130 0.000 2.135 7 Q HA -0.268 4.104 4.340 0.052 0.000 0.204 7 Q C 2.236 178.230 176.000 -0.010 0.000 0.981 7 Q CA 2.174 57.941 55.803 -0.061 0.000 0.856 7 Q CB -0.263 28.444 28.738 -0.053 0.000 0.902 7 Q HN 0.752 nan 8.270 nan 0.000 0.425 8 E N 0.917 121.133 120.200 0.026 0.000 2.031 8 E HA -0.210 4.171 4.350 0.052 0.000 0.193 8 E C 1.493 178.164 176.600 0.119 0.000 0.994 8 E CA 1.287 57.727 56.400 0.066 0.000 0.800 8 E CB -1.089 28.664 29.700 0.088 0.000 0.752 8 E HN 0.381 nan 8.360 nan 0.000 0.447 9 F N 0.788 120.759 119.950 0.034 0.000 2.065 9 F HA 0.006 4.563 4.527 0.050 0.000 0.298 9 F C 1.174 177.000 175.800 0.043 0.000 1.112 9 F CA 1.057 59.110 58.000 0.088 0.000 1.212 9 F CB -0.468 38.672 39.000 0.233 0.000 0.975 9 F HN 0.142 nan 8.300 nan 0.000 0.476 10 L N -0.256 120.922 121.223 -0.075 0.000 2.472 10 L HA 0.345 4.716 4.340 0.052 0.000 0.260 10 L C 1.425 178.220 176.870 -0.126 0.000 1.209 10 L CA 0.599 55.332 54.840 -0.178 0.000 0.817 10 L CB 0.189 42.204 42.059 -0.073 0.000 1.106 10 L HN 0.324 nan 8.230 nan 0.000 0.479 11 K N -0.404 119.927 120.400 -0.116 0.000 3.030 11 K HA -0.203 4.148 4.320 0.052 0.000 0.384 11 K C 1.381 177.930 176.600 -0.086 0.000 0.560 11 K CA 1.499 57.741 56.287 -0.074 0.000 1.690 11 K CB -2.664 29.809 32.500 -0.045 0.000 1.009 11 K HN 0.693 nan 8.250 nan 0.000 0.444 12 T N 1.338 115.811 114.554 -0.134 0.000 3.160 12 T HA 0.189 4.570 4.350 0.052 0.000 0.257 12 T C 0.229 174.840 174.700 -0.147 0.000 1.147 12 T CA 0.735 62.759 62.100 -0.126 0.000 1.064 12 T CB -0.307 68.470 68.868 -0.150 0.000 0.949 12 T HN 0.728 nan 8.240 nan 0.000 0.526 13 E N 1.348 121.449 120.200 -0.165 0.000 2.240 13 E HA -0.123 4.258 4.350 0.052 0.000 0.194 13 E C -2.453 174.056 176.600 -0.151 0.000 1.385 13 E CA -0.218 56.103 56.400 -0.131 0.000 0.686 13 E CB -1.027 28.634 29.700 -0.066 0.000 1.125 13 E HN 0.442 nan 8.360 nan 0.000 0.359 14 P HA 0.100 nan 4.420 nan 0.000 0.275 14 P C 0.012 177.260 177.300 -0.086 0.000 1.227 14 P CA 0.123 63.082 63.100 -0.234 0.000 0.781 14 P CB 1.028 32.393 31.700 -0.558 0.000 0.906 15 D N 0.849 121.252 120.400 0.005 0.000 2.376 15 D HA 0.492 5.163 4.640 0.052 0.000 0.281 15 D C 0.571 176.927 176.300 0.093 0.000 1.215 15 D CA 0.937 54.983 54.000 0.076 0.000 1.062 15 D CB 0.094 40.976 40.800 0.136 0.000 1.124 15 D HN 0.703 nan 8.370 nan 0.000 0.550 16 G N -1.294 107.644 108.800 0.230 0.000 2.829 16 G HA2 -0.163 3.828 3.960 0.052 0.000 0.628 16 G HA3 -0.163 3.828 3.960 0.052 0.000 0.628 16 G C -0.255 174.626 174.900 -0.032 0.000 1.412 16 G CA -0.287 44.965 45.100 0.253 0.000 0.864 16 G HN 0.530 nan 8.290 nan 0.000 0.544 17 T N 0.680 115.305 114.554 0.119 0.000 2.919 17 T HA 0.355 4.737 4.350 0.052 0.000 0.302 17 T C 2.066 176.746 174.700 -0.033 0.000 1.031 17 T CA 0.247 62.356 62.100 0.016 0.000 1.127 17 T CB 0.789 69.807 68.868 0.249 0.000 0.952 17 T HN 0.527 nan 8.240 nan 0.000 0.540 18 L N 2.458 123.633 121.223 -0.080 0.000 2.141 18 L HA -0.071 4.300 4.340 0.052 0.000 0.209 18 L C 2.416 179.314 176.870 0.047 0.000 1.094 18 L CA 1.178 56.016 54.840 -0.003 0.000 0.763 18 L CB -0.315 41.743 42.059 -0.000 0.000 0.908 18 L HN 0.641 nan 8.230 nan 0.000 0.437 19 E N -0.287 119.926 120.200 0.021 0.000 2.118 19 E HA -0.223 4.158 4.350 0.052 0.000 0.195 19 E C 2.128 178.760 176.600 0.054 0.000 0.992 19 E CA 1.259 57.667 56.400 0.013 0.000 0.804 19 E CB -0.368 29.282 29.700 -0.082 0.000 0.741 19 E HN 0.273 nan 8.360 nan 0.000 0.458 20 V N -0.266 119.695 119.914 0.078 0.000 2.379 20 V HA -0.175 3.976 4.120 0.052 0.000 0.245 20 V C 1.958 178.112 176.094 0.099 0.000 1.044 20 V CA 1.217 63.569 62.300 0.087 0.000 1.036 20 V CB -0.121 31.764 31.823 0.104 0.000 0.664 20 V HN 0.150 nan 8.190 nan 0.000 0.453 21 V N 1.055 121.059 119.914 0.149 0.000 2.324 21 V HA -0.278 3.873 4.120 0.052 0.000 0.250 21 V C 2.915 179.135 176.094 0.210 0.000 1.060 21 V CA 2.434 64.876 62.300 0.238 0.000 1.042 21 V CB -1.377 30.642 31.823 0.325 0.000 0.650 21 V HN 0.677 nan 8.190 nan 0.000 0.450 22 A N -0.340 122.568 122.820 0.147 0.000 1.930 22 A HA -0.155 4.196 4.320 0.052 0.000 0.217 22 A C 2.324 179.965 177.584 0.096 0.000 1.175 22 A CA 2.046 54.158 52.037 0.124 0.000 0.627 22 A CB -0.691 18.360 19.000 0.085 0.000 0.815 22 A HN 0.630 nan 8.150 nan 0.000 0.443 23 E N -0.061 120.179 120.200 0.067 0.000 2.110 23 E HA -0.253 4.128 4.350 0.052 0.000 0.193 23 E C 1.940 178.541 176.600 0.001 0.000 0.988 23 E CA 1.548 57.969 56.400 0.036 0.000 0.804 23 E CB -0.798 28.922 29.700 0.033 0.000 0.745 23 E HN 0.863 nan 8.360 nan 0.000 0.458 24 Q N -1.345 118.438 119.800 -0.029 0.000 2.050 24 Q HA -0.076 4.295 4.340 0.052 0.000 0.202 24 Q C 1.606 177.467 176.000 -0.232 0.000 0.980 24 Q CA 1.523 57.229 55.803 -0.162 0.000 0.840 24 Q CB -0.166 28.411 28.738 -0.268 0.000 0.898 24 Q HN 0.713 nan 8.270 nan 0.000 0.424 25 Y N 1.062 121.310 120.300 -0.086 0.000 2.465 25 Y HA 0.052 4.626 4.550 0.041 0.000 0.311 25 Y C 0.036 175.911 175.900 -0.043 0.000 1.204 25 Y CA -0.110 57.945 58.100 -0.074 0.000 1.272 25 Y CB -0.731 37.692 38.460 -0.063 0.000 1.083 25 Y HN 0.205 nan 8.280 nan 0.000 0.508 26 N N 1.091 119.826 118.700 0.057 0.000 2.678 26 N HA -0.253 4.518 4.740 0.052 0.000 0.268 26 N C -0.150 175.395 175.510 0.059 0.000 1.010 26 N CA 0.764 53.839 53.050 0.041 0.000 0.784 26 N CB -0.271 38.226 38.487 0.017 0.000 0.905 26 N HN 0.405 nan 8.380 nan 0.000 0.552 27 T N -1.147 113.447 114.554 0.067 0.000 2.618 27 T HA 0.489 4.870 4.350 0.052 0.000 0.293 27 T C -0.148 174.575 174.700 0.039 0.000 1.093 27 T CA 0.167 62.294 62.100 0.046 0.000 1.061 27 T CB 1.338 70.230 68.868 0.039 0.000 1.498 27 T HN 0.298 nan 8.240 nan 0.000 0.494 28 T N 0.684 115.249 114.554 0.017 0.000 2.902 28 T HA 0.462 4.843 4.350 0.052 0.000 0.280 28 T C 1.275 175.992 174.700 0.028 0.000 0.992 28 T CA -0.532 61.583 62.100 0.024 0.000 1.015 28 T CB 0.944 69.809 68.868 -0.005 0.000 1.044 28 T HN 0.461 nan 8.240 nan 0.000 0.520 29 L N 1.395 122.669 121.223 0.085 0.000 2.141 29 L HA 0.079 4.450 4.340 0.052 0.000 0.209 29 L C 2.076 178.977 176.870 0.052 0.000 1.094 29 L CA 1.369 56.291 54.840 0.137 0.000 0.763 29 L CB -1.143 41.076 42.059 0.267 0.000 0.908 29 L HN 0.742 nan 8.230 nan 0.000 0.437 30 L N -0.660 120.464 121.223 -0.165 0.000 2.093 30 L HA -0.135 4.236 4.340 0.052 0.000 0.208 30 L C 2.388 179.040 176.870 -0.362 0.000 1.085 30 L CA 1.694 56.154 54.840 -0.632 0.000 0.755 30 L CB -0.844 40.658 42.059 -0.929 0.000 0.904 30 L HN 0.378 nan 8.230 nan 0.000 0.435 31 E N -0.222 119.846 120.200 -0.219 0.000 2.077 31 E HA -0.164 4.217 4.350 0.052 0.000 0.193 31 E C 2.289 178.810 176.600 -0.131 0.000 0.989 31 E CA 1.183 57.483 56.400 -0.166 0.000 0.800 31 E CB -0.260 29.373 29.700 -0.112 0.000 0.746 31 E HN 0.385 nan 8.360 nan 0.000 0.452 32 V N 1.088 120.952 119.914 -0.083 0.000 2.287 32 V HA -0.231 3.920 4.120 0.052 0.000 0.248 32 V C 2.595 178.658 176.094 -0.051 0.000 1.053 32 V CA 1.427 63.700 62.300 -0.046 0.000 1.027 32 V CB -0.557 31.280 31.823 0.024 0.000 0.646 32 V HN 0.068 nan 8.190 nan 0.000 0.447 33 V N -0.219 119.661 119.914 -0.056 0.000 2.343 33 V HA -0.269 3.882 4.120 0.052 0.000 0.247 33 V C 2.578 178.626 176.094 -0.077 0.000 1.051 33 V CA 2.073 64.351 62.300 -0.037 0.000 1.036 33 V CB -0.819 31.008 31.823 0.006 0.000 0.654 33 V HN 0.474 nan 8.190 nan 0.000 0.451 34 R N 0.426 120.843 120.500 -0.139 0.000 2.091 34 R HA -0.173 4.198 4.340 0.052 0.000 0.238 34 R C 1.889 178.136 176.300 -0.089 0.000 1.136 34 R CA 2.016 58.039 56.100 -0.127 0.000 0.959 34 R CB -0.459 29.742 30.300 -0.164 0.000 0.856 34 R HN 0.656 nan 8.270 nan 0.000 0.437 35 N N 0.182 118.828 118.700 -0.090 0.000 2.521 35 N HA -0.024 4.747 4.740 0.052 0.000 0.188 35 N C -0.082 175.393 175.510 -0.058 0.000 1.146 35 N CA -0.413 52.589 53.050 -0.079 0.000 0.893 35 N CB 0.168 38.592 38.487 -0.105 0.000 0.975 35 N HN -0.005 nan 8.380 nan 0.000 0.451 36 L N 1.912 123.107 121.223 -0.046 0.000 2.467 36 L HA 0.111 4.482 4.340 0.052 0.000 0.270 36 L C -1.143 175.712 176.870 -0.026 0.000 1.205 36 L CA -1.331 53.490 54.840 -0.031 0.000 0.828 36 L CB 0.433 42.484 42.059 -0.013 0.000 1.101 36 L HN -0.058 nan 8.230 nan 0.000 0.479 37 P HA -0.123 nan 4.420 nan 0.000 0.214 37 P C 0.842 178.140 177.300 -0.002 0.000 1.163 37 P CA 1.312 64.403 63.100 -0.016 0.000 0.883 37 P CB 0.269 31.958 31.700 -0.018 0.000 0.788 38 S N -0.679 115.032 115.700 0.018 0.000 2.540 38 S HA 0.080 4.581 4.470 0.052 0.000 0.218 38 S C 0.787 175.413 174.600 0.043 0.000 0.977 38 S CA -0.213 58.007 58.200 0.035 0.000 0.918 38 S CB -0.468 62.773 63.200 0.068 0.000 0.806 38 S HN 0.321 nan 8.310 nan 0.000 0.496 39 S N 1.944 117.663 115.700 0.032 0.000 2.552 39 S HA 0.135 4.637 4.470 0.052 0.000 0.289 39 S C -0.069 174.532 174.600 0.001 0.000 1.304 39 S CA -0.116 58.101 58.200 0.028 0.000 1.063 39 S CB 0.378 63.587 63.200 0.016 0.000 0.848 39 S HN 0.136 nan 8.310 nan 0.000 0.499 40 T N 3.493 118.043 114.554 -0.007 0.000 2.791 40 T HA 0.513 4.894 4.350 0.052 0.000 0.288 40 T C -0.154 174.532 174.700 -0.024 0.000 0.999 40 T CA -0.694 61.388 62.100 -0.030 0.000 0.952 40 T CB 0.882 69.711 68.868 -0.065 0.000 0.938 40 T HN 0.978 nan 8.240 nan 0.000 0.444 41 V N 2.496 122.397 119.914 -0.021 0.000 2.384 41 V HA 0.913 5.064 4.120 0.052 0.000 0.287 41 V C 0.101 176.207 176.094 0.019 0.000 1.020 41 V CA -0.911 61.387 62.300 -0.003 0.000 0.850 41 V CB 0.705 32.500 31.823 -0.048 0.000 0.987 41 V HN 0.701 nan 8.190 nan 0.000 0.436 42 V N 2.355 122.291 119.914 0.037 0.000 3.103 42 V HA 0.829 4.980 4.120 0.052 0.000 0.318 42 V C -2.519 173.619 176.094 0.073 0.000 1.114 42 V CA -2.514 59.808 62.300 0.036 0.000 1.020 42 V CB 1.875 33.699 31.823 0.001 0.000 1.085 42 V HN 0.757 nan 8.190 nan 0.000 0.446 43 P HA 0.192 nan 4.420 nan 0.000 0.275 43 P C 1.009 178.320 177.300 0.018 0.000 1.228 43 P CA 0.445 63.546 63.100 0.002 0.000 0.786 43 P CB 1.173 32.863 31.700 -0.017 0.000 0.927 44 G N 2.590 111.381 108.800 -0.014 0.000 2.485 44 G HA2 -0.273 3.719 3.960 0.052 0.000 0.221 44 G HA3 -0.273 3.719 3.960 0.052 0.000 0.221 44 G C 0.858 175.822 174.900 0.107 0.000 1.115 44 G CA 0.852 45.997 45.100 0.075 0.000 0.751 44 G HN 0.617 nan 8.290 nan 0.000 0.567 45 D N 0.043 120.470 120.400 0.045 0.000 2.378 45 D HA -0.006 4.665 4.640 0.052 0.000 0.227 45 D C 1.660 178.009 176.300 0.082 0.000 1.012 45 D CA 0.359 54.388 54.000 0.049 0.000 0.905 45 D CB -0.065 40.737 40.800 0.004 0.000 0.895 45 D HN 0.111 nan 8.370 nan 0.000 0.532 46 K N -0.387 120.070 120.400 0.095 0.000 2.404 46 K HA 0.057 4.408 4.320 0.052 0.000 0.194 46 K C 1.183 177.855 176.600 0.120 0.000 1.023 46 K CA -0.403 55.930 56.287 0.076 0.000 1.094 46 K CB -0.442 32.078 32.500 0.032 0.000 0.841 46 K HN 0.186 nan 8.250 nan 0.000 0.523 47 F N 3.227 123.213 119.950 0.060 0.000 2.045 47 F HA -0.349 4.207 4.527 0.049 0.000 0.297 47 F C 1.588 177.436 175.800 0.079 0.000 1.114 47 F CA 2.015 60.083 58.000 0.112 0.000 1.207 47 F CB 0.032 39.050 39.000 0.030 0.000 0.964 47 F HN 0.101 nan 8.300 nan 0.000 0.486 48 D N -0.693 119.861 120.400 0.256 0.000 2.144 48 D HA -0.148 4.523 4.640 0.052 0.000 0.199 48 D C 2.252 178.591 176.300 0.065 0.000 0.984 48 D CA 1.948 56.042 54.000 0.157 0.000 0.834 48 D CB -0.554 40.388 40.800 0.236 0.000 0.955 48 D HN 0.369 nan 8.370 nan 0.000 0.465 49 T N 0.847 115.428 114.554 0.046 0.000 2.737 49 T HA -0.121 4.260 4.350 0.052 0.000 0.265 49 T C 2.135 176.807 174.700 -0.046 0.000 1.038 49 T CA 1.028 63.136 62.100 0.014 0.000 1.144 49 T CB -0.433 68.444 68.868 0.015 0.000 0.866 49 T HN 0.026 nan 8.240 nan 0.000 0.434 50 V N 0.876 120.742 119.914 -0.079 0.000 2.261 50 V HA -0.137 4.014 4.120 0.052 0.000 0.246 50 V C 1.992 177.952 176.094 -0.223 0.000 1.047 50 V CA 1.683 63.890 62.300 -0.155 0.000 1.015 50 V CB -0.577 31.152 31.823 -0.156 0.000 0.642 50 V HN 0.698 nan 8.190 nan 0.000 0.446 51 W N 0.950 122.012 121.300 -0.396 0.000 2.315 51 W HA -0.208 4.481 4.660 0.048 0.000 0.323 51 W C 2.272 178.639 176.519 -0.255 0.000 1.233 51 W CA 2.461 59.566 57.345 -0.400 0.000 1.267 51 W CB -0.637 28.432 29.460 -0.652 0.000 1.160 51 W HN 0.412 nan 8.180 nan 0.000 0.474 52 D N -0.576 119.871 120.400 0.078 0.000 2.182 52 D HA -0.163 4.509 4.640 0.052 0.000 0.201 52 D C 2.043 178.265 176.300 -0.131 0.000 0.986 52 D CA 2.160 56.187 54.000 0.044 0.000 0.847 52 D CB -0.736 40.125 40.800 0.101 0.000 0.942 52 D HN 0.144 nan 8.370 nan 0.000 0.467 53 T N 0.298 114.720 114.554 -0.220 0.000 2.737 53 T HA -0.066 4.315 4.350 0.052 0.000 0.265 53 T C 2.246 176.482 174.700 -0.773 0.000 1.038 53 T CA 0.651 62.566 62.100 -0.310 0.000 1.144 53 T CB -0.236 68.501 68.868 -0.219 0.000 0.866 53 T HN -0.001 nan 8.240 nan 0.000 0.434 54 V N 1.019 120.311 119.914 -1.036 0.000 2.626 54 V HA -0.153 3.998 4.120 0.052 0.000 0.252 54 V C 2.610 178.241 176.094 -0.773 0.000 1.067 54 V CA 0.946 62.396 62.300 -1.417 0.000 1.081 54 V CB -0.868 30.294 31.823 -1.103 0.000 0.686 54 V HN 0.588 nan 8.190 nan 0.000 0.468 55 C N 0.471 119.453 119.300 -0.529 0.000 2.443 55 C HA -0.089 4.403 4.460 0.052 0.000 0.290 55 C C 2.208 177.121 174.990 -0.128 0.000 1.476 55 C CA 0.887 59.747 59.018 -0.262 0.000 1.772 55 C CB -1.509 26.163 27.740 -0.113 0.000 1.714 55 C HN 0.657 nan 8.230 nan 0.000 0.562 56 E N -1.657 118.458 120.200 -0.141 0.000 2.473 56 E HA -0.011 4.370 4.350 0.052 0.000 0.204 56 E C 1.237 177.977 176.600 0.233 0.000 0.994 56 E CA 0.070 56.500 56.400 0.050 0.000 0.945 56 E CB 0.014 29.769 29.700 0.091 0.000 0.990 56 E HN 0.664 nan 8.360 nan 0.000 0.493 57 W N 1.766 123.050 121.300 -0.027 0.000 2.825 57 W HA 0.227 4.918 4.660 0.051 0.000 0.243 57 W C 1.319 177.829 176.519 -0.015 0.000 1.293 57 W CA 1.059 58.392 57.345 -0.020 0.000 1.403 57 W CB -0.705 28.739 29.460 -0.027 0.000 1.134 57 W HN 0.132 nan 8.180 nan 0.000 0.666 58 G N 0.763 109.679 108.800 0.193 0.000 2.568 58 G HA2 -0.262 3.729 3.960 0.052 0.000 0.222 58 G HA3 -0.262 3.729 3.960 0.052 0.000 0.222 58 G C -0.032 174.930 174.900 0.103 0.000 1.321 58 G CA -0.619 44.551 45.100 0.117 0.000 0.893 58 G HN 0.029 nan 8.290 nan 0.000 0.569 59 N N 0.726 119.475 118.700 0.081 0.000 2.411 59 N HA 0.337 5.108 4.740 0.052 0.000 0.261 59 N C 0.681 176.246 175.510 0.092 0.000 1.248 59 N CA 1.000 54.094 53.050 0.074 0.000 0.885 59 N CB 1.108 39.630 38.487 0.058 0.000 1.062 59 N HN 1.535 nan 8.380 nan 0.000 0.471 60 V N -0.519 119.450 119.914 0.091 0.000 3.156 60 V HA 0.662 4.814 4.120 0.052 0.000 0.310 60 V C -0.146 176.021 176.094 0.121 0.000 1.234 60 V CA -0.842 61.526 62.300 0.113 0.000 1.065 60 V CB 2.037 33.931 31.823 0.119 0.000 1.088 60 V HN 0.457 nan 8.190 nan 0.000 0.451 61 T N 1.504 116.157 114.554 0.165 0.000 2.809 61 T HA 0.582 4.964 4.350 0.052 0.000 0.296 61 T C -0.251 174.606 174.700 0.261 0.000 1.015 61 T CA -0.120 62.092 62.100 0.187 0.000 0.954 61 T CB 0.875 69.834 68.868 0.152 0.000 0.950 61 T HN 0.949 nan 8.240 nan 0.000 0.450 62 T N 5.674 120.385 114.554 0.261 0.000 2.829 62 T HA 0.752 5.133 4.350 0.052 0.000 0.282 62 T C -0.173 174.759 174.700 0.387 0.000 0.990 62 T CA -0.744 61.531 62.100 0.292 0.000 1.028 62 T CB 0.511 69.511 68.868 0.220 0.000 0.951 62 T HN 0.605 nan 8.240 nan 0.000 0.460 63 L N 0.415 121.857 121.223 0.365 0.000 2.568 63 L HA 0.937 5.308 4.340 0.052 0.000 0.257 63 L C -1.272 175.786 176.870 0.313 0.000 1.024 63 L CA -1.445 53.603 54.840 0.346 0.000 0.854 63 L CB 1.903 44.114 42.059 0.253 0.000 1.460 63 L HN 0.471 nan 8.230 nan 0.000 0.409 64 V N -1.368 118.714 119.914 0.281 0.000 2.540 64 V HA 0.570 4.721 4.120 0.052 0.000 0.302 64 V C -0.993 175.252 176.094 0.252 0.000 1.035 64 V CA -0.309 62.141 62.300 0.250 0.000 0.873 64 V CB 1.301 33.253 31.823 0.215 0.000 0.992 64 V HN 0.993 nan 8.190 nan 0.000 0.428 65 H N 3.563 122.723 119.070 0.150 0.000 2.685 65 H HA 0.693 5.288 4.556 0.065 0.000 0.307 65 H C 0.191 175.587 175.328 0.113 0.000 1.017 65 H CA 0.169 56.297 56.048 0.132 0.000 1.237 65 H CB 1.287 31.144 29.762 0.159 0.000 1.409 65 H HN 1.116 nan 8.280 nan 0.000 0.488 66 T N 0.819 115.584 114.554 0.352 0.000 2.844 66 T HA 0.488 4.869 4.350 0.052 0.000 0.274 66 T C 1.420 176.285 174.700 0.274 0.000 0.991 66 T CA -0.263 61.988 62.100 0.252 0.000 0.983 66 T CB 1.156 70.118 68.868 0.155 0.000 1.310 66 T HN 0.527 nan 8.240 nan 0.000 0.596 67 A N -0.266 122.656 122.820 0.170 0.000 2.119 67 A HA 0.076 4.427 4.320 0.052 0.000 0.217 67 A C 1.686 179.339 177.584 0.115 0.000 1.153 67 A CA 1.194 53.318 52.037 0.145 0.000 0.692 67 A CB -0.669 18.390 19.000 0.099 0.000 0.799 67 A HN 0.839 nan 8.150 nan 0.000 0.458 68 D N -1.599 118.859 120.400 0.096 0.000 2.454 68 D HA 0.200 4.871 4.640 0.052 0.000 0.219 68 D C 0.441 176.763 176.300 0.037 0.000 1.081 68 D CA 1.039 55.075 54.000 0.060 0.000 0.867 68 D CB 1.088 41.919 40.800 0.052 0.000 1.054 68 D HN 0.386 nan 8.370 nan 0.000 0.500 69 V N -0.928 119.010 119.914 0.040 0.000 3.147 69 V HA 0.626 4.777 4.120 0.052 0.000 0.306 69 V C -1.872 174.201 176.094 -0.035 0.000 1.209 69 V CA -0.904 61.396 62.300 -0.000 0.000 1.023 69 V CB 2.804 34.637 31.823 0.018 0.000 1.059 69 V HN -0.188 nan 8.190 nan 0.000 0.435 70 I N 4.217 124.731 120.570 -0.094 0.000 2.493 70 I HA 0.512 4.713 4.170 0.052 0.000 0.279 70 I C -0.489 175.579 176.117 -0.082 0.000 1.045 70 I CA -0.034 61.189 61.300 -0.129 0.000 1.106 70 I CB 1.594 39.440 38.000 -0.257 0.000 1.216 70 I HN 0.550 nan 8.210 nan 0.000 0.459 71 L N 6.855 128.067 121.223 -0.018 0.000 2.296 71 L HA 0.573 4.944 4.340 0.052 0.000 0.286 71 L C -0.169 176.616 176.870 -0.142 0.000 1.023 71 L CA -0.477 54.308 54.840 -0.091 0.000 0.812 71 L CB 1.394 43.475 42.059 0.036 0.000 1.223 71 L HN 0.624 nan 8.230 nan 0.000 0.421 72 E N 3.028 122.988 120.200 -0.401 0.000 2.266 72 E HA 0.578 4.959 4.350 0.052 0.000 0.268 72 E C -1.666 174.521 176.600 -0.689 0.000 0.879 72 E CA -0.755 55.451 56.400 -0.324 0.000 0.762 72 E CB 2.089 31.699 29.700 -0.149 0.000 1.199 72 E HN 0.204 nan 8.360 nan 0.000 0.422 73 F N 1.004 120.979 119.950 0.042 0.000 2.460 73 F HA 0.323 4.879 4.527 0.049 0.000 0.341 73 F C 0.151 175.974 175.800 0.039 0.000 1.130 73 F CA -0.973 57.049 58.000 0.037 0.000 0.962 73 F CB 2.319 41.347 39.000 0.046 0.000 1.171 73 F HN 0.384 nan 8.300 nan 0.000 0.436 74 S N 2.621 118.398 115.700 0.128 0.000 2.420 74 S HA 0.856 5.358 4.470 0.052 0.000 0.313 74 S C -0.036 174.623 174.600 0.097 0.000 1.079 74 S CA 0.156 58.412 58.200 0.093 0.000 1.104 74 S CB 0.202 63.423 63.200 0.035 0.000 0.969 74 S HN 1.133 nan 8.310 nan 0.000 0.471 75 G N 3.474 112.332 108.800 0.096 0.000 2.317 75 G HA2 0.221 4.213 3.960 0.052 0.000 0.293 75 G HA3 0.221 4.213 3.960 0.052 0.000 0.293 75 G C -1.735 173.203 174.900 0.063 0.000 1.287 75 G CA -0.894 44.252 45.100 0.077 0.000 0.850 75 G HN 0.573 nan 8.290 nan 0.000 0.515 76 E N -0.443 119.786 120.200 0.049 0.000 2.392 76 E HA 0.246 4.627 4.350 0.052 0.000 0.264 76 E C -0.235 176.365 176.600 0.001 0.000 1.024 76 E CA -0.387 56.029 56.400 0.027 0.000 0.903 76 E CB 1.542 31.260 29.700 0.029 0.000 0.963 76 E HN 0.355 nan 8.360 nan 0.000 0.432 77 L N 6.142 127.324 121.223 -0.068 0.000 2.418 77 L HA 0.148 4.520 4.340 0.052 0.000 0.274 77 L C -2.140 174.724 176.870 -0.010 0.000 1.135 77 L CA -1.259 53.500 54.840 -0.136 0.000 0.870 77 L CB 0.255 42.044 42.059 -0.449 0.000 1.154 77 L HN 0.336 nan 8.230 nan 0.000 0.462 78 P HA 0.177 nan 4.420 nan 0.000 0.274 78 P C -0.918 176.594 177.300 0.354 0.000 1.231 78 P CA -0.469 62.725 63.100 0.157 0.000 0.790 78 P CB 0.811 32.569 31.700 0.096 0.000 0.951 79 S N 0.605 116.457 115.700 0.253 0.000 2.624 79 S HA 0.720 5.221 4.470 0.052 0.000 0.263 79 S C 0.462 175.115 174.600 0.089 0.000 1.287 79 S CA -0.235 58.161 58.200 0.327 0.000 0.990 79 S CB 0.737 64.057 63.200 0.199 0.000 0.950 79 S HN 0.741 nan 8.310 nan 0.000 0.561 80 G N -0.436 108.274 108.800 -0.149 0.000 2.727 80 G HA2 0.712 4.704 3.960 0.052 0.000 0.289 80 G HA3 0.712 4.704 3.960 0.052 0.000 0.289 80 G C -1.484 173.004 174.900 -0.688 0.000 1.418 80 G CA -1.063 43.507 45.100 -0.883 0.000 0.818 80 G HN 1.093 nan 8.290 nan 0.000 0.486 81 F N -1.586 117.845 119.950 -0.865 0.000 2.591 81 F HA 0.713 5.273 4.527 0.055 0.000 0.309 81 F C -0.760 174.809 175.800 -0.385 0.000 1.098 81 F CA -1.473 56.293 58.000 -0.389 0.000 0.937 81 F CB 0.934 39.824 39.000 -0.183 0.000 1.250 81 F HN 0.505 nan 8.300 nan 0.000 0.447 82 H N 1.231 120.330 119.070 0.048 0.000 2.629 82 H HA 0.867 5.453 4.556 0.051 0.000 0.357 82 H C 0.299 175.638 175.328 0.018 0.000 1.121 82 H CA 0.588 56.642 56.048 0.009 0.000 1.406 82 H CB 0.860 30.677 29.762 0.091 0.000 1.456 82 H HN 1.109 nan 8.280 nan 0.000 0.579 83 R N 0.401 120.935 120.500 0.057 0.000 3.513 83 R HA 0.239 4.611 4.340 0.052 0.000 0.243 83 R C -0.846 175.419 176.300 -0.059 0.000 1.033 83 R CA -0.576 55.469 56.100 -0.091 0.000 1.083 83 R CB -0.412 29.839 30.300 -0.082 0.000 1.246 83 R HN 1.036 nan 8.270 nan 0.000 0.526 84 H N 0.132 119.275 119.070 0.122 0.000 2.862 84 H HA -0.207 4.380 4.556 0.051 0.000 0.290 84 H C 1.413 176.838 175.328 0.162 0.000 1.211 84 H CA 2.278 58.401 56.048 0.125 0.000 1.140 84 H CB -1.565 28.269 29.762 0.119 0.000 1.341 84 H HN 2.588 nan 8.280 nan 0.000 0.392 85 G N -1.581 107.287 108.800 0.113 0.000 2.162 85 G HA2 -0.338 3.653 3.960 0.052 0.000 0.260 85 G HA3 -0.338 3.653 3.960 0.052 0.000 0.260 85 G C -0.153 174.612 174.900 -0.225 0.000 0.976 85 G CA 0.752 45.816 45.100 -0.060 0.000 0.655 85 G HN 0.568 nan 8.290 nan 0.000 0.533 86 Y N -1.514 118.784 120.300 -0.003 0.000 2.598 86 Y HA 0.692 5.273 4.550 0.051 0.000 0.340 86 Y C -0.155 175.695 175.900 -0.083 0.000 1.038 86 Y CA -1.646 56.430 58.100 -0.040 0.000 1.100 86 Y CB 1.380 39.815 38.460 -0.041 0.000 1.281 86 Y HN 0.109 nan 8.280 nan 0.000 0.488 87 F N 3.513 123.348 119.950 -0.192 0.000 2.361 87 F HA 0.452 5.010 4.527 0.052 0.000 0.364 87 F C -0.714 174.797 175.800 -0.481 0.000 1.120 87 F CA -0.964 56.700 58.000 -0.559 0.000 1.102 87 F CB 0.360 38.892 39.000 -0.779 0.000 1.183 87 F HN 0.389 nan 8.300 nan 0.000 0.476 88 N N 7.916 125.997 118.700 -1.031 0.000 2.426 88 N HA 0.331 5.102 4.740 0.052 0.000 0.275 88 N C -0.740 174.109 175.510 -1.102 0.000 1.019 88 N CA -0.373 52.092 53.050 -0.976 0.000 0.941 88 N CB 2.021 39.843 38.487 -1.109 0.000 1.123 88 N HN 0.564 nan 8.380 nan 0.000 0.486 89 L N 2.036 122.812 121.223 -0.746 0.000 2.375 89 L HA 0.415 4.786 4.340 0.052 0.000 0.271 89 L C 1.166 177.875 176.870 -0.269 0.000 1.107 89 L CA -0.665 53.886 54.840 -0.483 0.000 0.806 89 L CB 0.676 42.560 42.059 -0.292 0.000 1.146 89 L HN 0.394 nan 8.230 nan 0.000 0.447 90 R N 1.124 121.557 120.500 -0.112 0.000 3.220 90 R HA 0.346 4.717 4.340 0.052 0.000 0.324 90 R C 0.029 176.321 176.300 -0.014 0.000 1.283 90 R CA -0.438 55.653 56.100 -0.015 0.000 1.387 90 R CB 0.073 30.416 30.300 0.071 0.000 1.413 90 R HN 0.676 nan 8.270 nan 0.000 0.610 91 G N 0.381 109.155 108.800 -0.044 0.000 2.441 91 G HA2 0.317 4.308 3.960 0.052 0.000 0.243 91 G HA3 0.317 4.308 3.960 0.052 0.000 0.243 91 G C 0.341 175.235 174.900 -0.009 0.000 1.281 91 G CA -0.260 44.827 45.100 -0.021 0.000 0.854 91 G HN 0.495 nan 8.290 nan 0.000 0.560 92 K N -0.979 119.426 120.400 0.008 0.000 2.706 92 K HA 0.567 4.918 4.320 0.052 0.000 0.203 92 K C 0.657 177.269 176.600 0.019 0.000 1.102 92 K CA 0.713 57.007 56.287 0.011 0.000 1.058 92 K CB -0.372 32.136 32.500 0.014 0.000 0.779 92 K HN 1.609 nan 8.250 nan 0.000 0.483 93 H N -1.868 117.217 119.070 0.024 0.000 2.904 93 H HA 0.596 5.183 4.556 0.052 0.000 0.242 93 H C 1.387 176.747 175.328 0.054 0.000 1.193 93 H CA 0.962 57.032 56.048 0.037 0.000 0.946 93 H CB 0.175 29.962 29.762 0.042 0.000 2.135 93 H HN 1.200 nan 8.280 nan 0.000 0.652 94 G N 0.148 108.977 108.800 0.047 0.000 2.792 94 G HA2 -0.165 3.826 3.960 0.052 0.000 0.201 94 G HA3 -0.165 3.826 3.960 0.052 0.000 0.201 94 G C 0.741 175.679 174.900 0.063 0.000 1.322 94 G CA 0.037 45.184 45.100 0.078 0.000 0.910 94 G HN 0.944 nan 8.290 nan 0.000 0.535 95 M N 2.029 121.646 119.600 0.028 0.000 2.146 95 M HA 0.690 5.202 4.480 0.052 0.000 0.357 95 M C 0.110 176.291 176.300 -0.198 0.000 1.261 95 M CA 0.371 55.558 55.300 -0.189 0.000 1.106 95 M CB 1.342 33.739 32.600 -0.338 0.000 1.612 95 M HN 0.502 nan 8.290 nan 0.000 0.470 96 S N 2.738 118.284 115.700 -0.255 0.000 2.973 96 S HA 1.034 5.535 4.470 0.052 0.000 0.317 96 S C -0.536 173.873 174.600 -0.318 0.000 1.196 96 S CA 0.048 58.105 58.200 -0.239 0.000 0.894 96 S CB 1.628 64.720 63.200 -0.180 0.000 1.292 96 S HN 1.243 nan 8.310 nan 0.000 0.614 97 G N 0.162 108.688 108.800 -0.457 0.000 2.270 97 G HA2 0.269 4.260 3.960 0.052 0.000 0.268 97 G HA3 0.269 4.260 3.960 0.052 0.000 0.268 97 G C -2.170 172.133 174.900 -0.995 0.000 1.312 97 G CA -0.660 44.085 45.100 -0.591 0.000 1.050 97 G HN 0.976 nan 8.290 nan 0.000 0.474 98 H N -0.651 118.322 119.070 -0.162 0.000 2.877 98 H HA 0.621 5.207 4.556 0.050 0.000 0.347 98 H C -0.410 174.920 175.328 0.003 0.000 1.042 98 H CA -0.823 55.140 56.048 -0.141 0.000 1.276 98 H CB 1.647 31.247 29.762 -0.270 0.000 1.681 98 H HN 0.532 nan 8.280 nan 0.000 0.521 99 I N 2.044 122.667 120.570 0.087 0.000 2.354 99 I HA 0.192 4.393 4.170 0.052 0.000 0.292 99 I C 0.397 176.520 176.117 0.010 0.000 0.989 99 I CA -0.964 60.356 61.300 0.032 0.000 1.188 99 I CB 1.565 39.504 38.000 -0.102 0.000 1.342 99 I HN 0.488 nan 8.210 nan 0.000 0.457 100 K N 5.175 125.555 120.400 -0.033 0.000 2.449 100 K HA 0.290 4.641 4.320 0.052 0.000 0.237 100 K C 1.190 177.632 176.600 -0.262 0.000 1.265 100 K CA -0.008 56.132 56.287 -0.244 0.000 1.193 100 K CB -0.295 32.066 32.500 -0.232 0.000 1.515 100 K HN 0.715 nan 8.250 nan 0.000 0.259 101 A N 1.824 124.408 122.820 -0.393 0.000 2.139 101 A HA -0.196 4.156 4.320 0.052 0.000 0.221 101 A C 1.666 179.018 177.584 -0.386 0.000 1.159 101 A CA 1.525 53.170 52.037 -0.655 0.000 0.662 101 A CB -0.286 17.884 19.000 -1.383 0.000 0.796 101 A HN 0.746 nan 8.150 nan 0.000 0.463 102 E N -0.350 119.681 120.200 -0.282 0.000 2.274 102 E HA -0.119 4.263 4.350 0.052 0.000 0.194 102 E C 0.879 177.395 176.600 -0.140 0.000 0.996 102 E CA 0.709 56.989 56.400 -0.201 0.000 0.840 102 E CB -0.074 29.511 29.700 -0.191 0.000 0.772 102 E HN 0.590 nan 8.360 nan 0.000 0.491 103 N N 0.031 118.655 118.700 -0.127 0.000 2.412 103 N HA -0.039 4.732 4.740 0.052 0.000 0.184 103 N C 0.037 175.546 175.510 -0.001 0.000 1.101 103 N CA 0.196 53.212 53.050 -0.057 0.000 0.881 103 N CB -0.086 38.376 38.487 -0.041 0.000 0.969 103 N HN 0.041 nan 8.380 nan 0.000 0.459 104 C N 2.384 121.683 119.300 -0.003 0.000 2.520 104 C HA 0.206 4.697 4.460 0.052 0.000 0.369 104 C C 2.073 177.103 174.990 0.068 0.000 1.244 104 C CA -0.225 58.858 59.018 0.108 0.000 1.677 104 C CB -1.372 26.498 27.740 0.215 0.000 2.324 104 C HN 0.547 nan 8.230 nan 0.000 0.557 105 T N 1.898 116.487 114.554 0.058 0.000 3.009 105 T HA 0.164 4.545 4.350 0.052 0.000 0.258 105 T C 0.355 174.820 174.700 -0.392 0.000 1.063 105 T CA 0.810 62.809 62.100 -0.170 0.000 1.139 105 T CB -0.111 68.646 68.868 -0.185 0.000 0.890 105 T HN 0.829 nan 8.240 nan 0.000 0.471 106 H N -0.793 118.388 119.070 0.186 0.000 2.961 106 H HA 0.731 5.317 4.556 0.050 0.000 0.371 106 H C -1.240 174.258 175.328 0.284 0.000 1.190 106 H CA -0.931 55.219 56.048 0.171 0.000 1.138 106 H CB 1.843 31.644 29.762 0.065 0.000 1.816 106 H HN 0.111 nan 8.280 nan 0.000 0.551 107 I N 1.256 121.994 120.570 0.280 0.000 2.545 107 I HA 0.684 4.885 4.170 0.052 0.000 0.292 107 I C -0.701 175.475 176.117 0.098 0.000 1.040 107 I CA -0.841 60.508 61.300 0.082 0.000 1.068 107 I CB 1.908 39.828 38.000 -0.134 0.000 1.251 107 I HN 0.686 nan 8.210 nan 0.000 0.424 108 A N 6.413 129.288 122.820 0.092 0.000 2.386 108 A HA 0.870 5.221 4.320 0.052 0.000 0.311 108 A C -1.480 176.104 177.584 -0.001 0.000 1.068 108 A CA -0.445 51.648 52.037 0.094 0.000 0.743 108 A CB 1.332 20.488 19.000 0.260 0.000 1.258 108 A HN 0.507 nan 8.150 nan 0.000 0.429 109 L N 3.024 124.239 121.223 -0.013 0.000 2.305 109 L HA 0.671 5.042 4.340 0.052 0.000 0.284 109 L C -0.068 176.888 176.870 0.144 0.000 1.013 109 L CA -0.015 54.838 54.840 0.021 0.000 0.819 109 L CB 1.158 43.057 42.059 -0.266 0.000 1.227 109 L HN 0.705 nan 8.230 nan 0.000 0.417 110 I N -0.677 120.053 120.570 0.266 0.000 3.002 110 I HA 0.820 5.021 4.170 0.052 0.000 0.310 110 I C -0.952 175.303 176.117 0.229 0.000 1.087 110 I CA -0.720 60.708 61.300 0.213 0.000 1.017 110 I CB 2.544 40.602 38.000 0.097 0.000 1.226 110 I HN 0.617 nan 8.210 nan 0.000 0.443 111 E N 3.689 123.985 120.200 0.160 0.000 2.287 111 E HA 0.578 4.959 4.350 0.052 0.000 0.274 111 E C -1.358 175.283 176.600 0.068 0.000 0.896 111 E CA -0.682 55.779 56.400 0.101 0.000 0.788 111 E CB 1.719 31.538 29.700 0.199 0.000 1.244 111 E HN 0.852 nan 8.360 nan 0.000 0.408 112 R N 2.148 122.677 120.500 0.049 0.000 2.902 112 R HA 0.524 4.895 4.340 0.052 0.000 0.264 112 R C -1.188 175.147 176.300 0.059 0.000 1.059 112 R CA -1.189 54.932 56.100 0.035 0.000 0.935 112 R CB 1.020 31.319 30.300 -0.001 0.000 1.325 112 R HN 0.184 nan 8.270 nan 0.000 0.438 113 K N 0.785 121.216 120.400 0.052 0.000 2.274 113 K HA 0.413 4.764 4.320 0.052 0.000 0.262 113 K C -1.578 175.121 176.600 0.165 0.000 0.961 113 K CA -0.402 55.943 56.287 0.096 0.000 0.833 113 K CB 1.814 34.350 32.500 0.061 0.000 1.102 113 K HN 0.385 nan 8.250 nan 0.000 0.436 114 F N 3.986 123.961 119.950 0.042 0.000 2.518 114 F HA 0.236 4.795 4.527 0.054 0.000 0.323 114 F C 0.290 176.102 175.800 0.020 0.000 1.129 114 F CA -1.079 56.948 58.000 0.045 0.000 0.920 114 F CB 1.099 40.139 39.000 0.068 0.000 1.160 114 F HN 0.576 nan 8.300 nan 0.000 0.440 115 M N 5.379 125.191 119.600 0.353 0.000 2.206 115 M HA -0.264 4.247 4.480 0.052 0.000 0.197 115 M C 0.923 177.257 176.300 0.056 0.000 0.375 115 M CA 1.279 56.629 55.300 0.083 0.000 0.410 115 M CB -1.772 30.750 32.600 -0.132 0.000 1.204 115 M HN 1.078 nan 8.290 nan 0.000 0.932 116 G N -2.664 106.190 108.800 0.090 0.000 2.162 116 G HA2 -0.152 3.839 3.960 0.052 0.000 0.260 116 G HA3 -0.152 3.839 3.960 0.052 0.000 0.260 116 G C -0.108 174.821 174.900 0.050 0.000 0.976 116 G CA 0.841 45.975 45.100 0.056 0.000 0.655 116 G HN 1.321 nan 8.290 nan 0.000 0.533 117 M N -0.299 119.343 119.600 0.070 0.000 2.465 117 M HA 0.748 5.260 4.480 0.052 0.000 0.316 117 M C -0.264 176.085 176.300 0.083 0.000 1.121 117 M CA -0.538 54.796 55.300 0.057 0.000 0.934 117 M CB 0.801 33.420 32.600 0.032 0.000 1.692 117 M HN 0.099 nan 8.290 nan 0.000 0.444 118 D N 2.861 123.294 120.400 0.055 0.000 2.383 118 D HA 0.548 5.220 4.640 0.052 0.000 0.252 118 D C 0.488 176.826 176.300 0.063 0.000 1.166 118 D CA 1.058 55.090 54.000 0.053 0.000 0.879 118 D CB 1.060 41.876 40.800 0.026 0.000 1.164 118 D HN 0.880 nan 8.370 nan 0.000 0.462 119 T N -0.578 114.030 114.554 0.091 0.000 2.893 119 T HA 0.801 5.183 4.350 0.052 0.000 0.293 119 T C -0.827 173.883 174.700 0.016 0.000 1.027 119 T CA -1.063 61.114 62.100 0.129 0.000 0.988 119 T CB 1.804 70.870 68.868 0.331 0.000 1.043 119 T HN 0.239 nan 8.240 nan 0.000 0.461 120 A N 2.264 125.018 122.820 -0.110 0.000 2.335 120 A HA 0.854 5.205 4.320 0.052 0.000 0.304 120 A C 0.026 177.376 177.584 -0.390 0.000 1.118 120 A CA -0.687 51.077 52.037 -0.455 0.000 0.757 120 A CB 1.059 19.470 19.000 -0.982 0.000 1.188 120 A HN 1.606 nan 8.150 nan 0.000 0.460 121 S N 1.608 117.115 115.700 -0.322 0.000 2.627 121 S HA 0.839 5.341 4.470 0.052 0.000 0.283 121 S C -0.846 173.701 174.600 -0.088 0.000 1.127 121 S CA -0.667 57.289 58.200 -0.406 0.000 0.863 121 S CB 1.201 63.782 63.200 -1.031 0.000 1.121 121 S HN 0.588 nan 8.310 nan 0.000 0.479 122 I N 1.580 122.062 120.570 -0.148 0.000 2.406 122 I HA 0.414 4.615 4.170 0.052 0.000 0.290 122 I C -1.498 174.478 176.117 -0.236 0.000 0.999 122 I CA -0.817 60.397 61.300 -0.143 0.000 1.124 122 I CB 1.552 39.466 38.000 -0.144 0.000 1.289 122 I HN 0.427 nan 8.210 nan 0.000 0.441 123 L N 6.667 127.715 121.223 -0.292 0.000 2.346 123 L HA 0.507 4.878 4.340 0.052 0.000 0.276 123 L C -0.859 175.711 176.870 -0.501 0.000 1.006 123 L CA -0.134 54.499 54.840 -0.346 0.000 0.817 123 L CB 1.254 43.050 42.059 -0.438 0.000 1.272 123 L HN 0.268 nan 8.230 nan 0.000 0.421 124 F N 2.932 122.712 119.950 -0.283 0.000 2.411 124 F HA 0.552 5.106 4.527 0.046 0.000 0.352 124 F C -0.222 175.438 175.800 -0.234 0.000 1.123 124 F CA -0.459 57.490 58.000 -0.084 0.000 1.044 124 F CB 0.753 39.816 39.000 0.105 0.000 1.135 124 F HN 0.144 nan 8.300 nan 0.000 0.461 125 F N 2.269 122.373 119.950 0.256 0.000 2.425 125 F HA 0.402 4.945 4.527 0.027 0.000 0.331 125 F C 0.657 176.569 175.800 0.187 0.000 1.085 125 F CA -0.889 57.233 58.000 0.203 0.000 1.028 125 F CB 1.108 40.216 39.000 0.180 0.000 1.177 125 F HN 0.495 nan 8.300 nan 0.000 0.487 126 N N 0.063 118.971 118.700 0.348 0.000 2.476 126 N HA 0.389 5.160 4.740 0.052 0.000 0.287 126 N C 0.841 176.487 175.510 0.228 0.000 1.262 126 N CA -0.391 52.792 53.050 0.221 0.000 0.980 126 N CB 0.642 39.218 38.487 0.148 0.000 1.163 126 N HN 0.531 nan 8.380 nan 0.000 0.592 127 K N 0.017 120.503 120.400 0.143 0.000 2.152 127 K HA -0.134 4.217 4.320 0.052 0.000 0.206 127 K C 1.616 178.287 176.600 0.119 0.000 1.048 127 K CA 1.496 57.856 56.287 0.123 0.000 0.933 127 K CB -0.955 31.586 32.500 0.068 0.000 0.721 127 K HN 0.642 nan 8.250 nan 0.000 0.447 128 E N -0.956 119.314 120.200 0.115 0.000 2.409 128 E HA 0.020 4.401 4.350 0.052 0.000 0.198 128 E C 1.340 178.003 176.600 0.104 0.000 1.024 128 E CA 0.727 57.185 56.400 0.097 0.000 0.861 128 E CB -0.266 29.490 29.700 0.094 0.000 0.788 128 E HN 0.781 nan 8.360 nan 0.000 0.521 129 G N 1.791 110.680 108.800 0.150 0.000 2.147 129 G HA2 -0.281 3.710 3.960 0.052 0.000 0.244 129 G HA3 -0.281 3.710 3.960 0.052 0.000 0.244 129 G C 0.311 175.386 174.900 0.290 0.000 1.005 129 G CA 0.655 45.821 45.100 0.109 0.000 0.713 129 G HN 0.422 nan 8.290 nan 0.000 0.515 130 S N -0.839 115.070 115.700 0.349 0.000 2.578 130 S HA 0.857 5.358 4.470 0.052 0.000 0.301 130 S C 0.264 175.040 174.600 0.294 0.000 1.091 130 S CA 0.196 58.584 58.200 0.314 0.000 1.032 130 S CB 2.322 65.623 63.200 0.168 0.000 1.064 130 S HN 1.865 nan 8.310 nan 0.000 0.508 131 A N 2.964 125.829 122.820 0.075 0.000 2.404 131 A HA 0.457 4.808 4.320 0.052 0.000 0.273 131 A C 1.014 178.595 177.584 -0.004 0.000 1.144 131 A CA -0.668 51.250 52.037 -0.199 0.000 0.806 131 A CB -0.410 18.440 19.000 -0.250 0.000 1.080 131 A HN 0.984 nan 8.150 nan 0.000 0.509 132 M N 1.666 121.287 119.600 0.034 0.000 2.193 132 M HA 0.122 4.633 4.480 0.052 0.000 0.265 132 M C 0.323 176.692 176.300 0.115 0.000 1.071 132 M CA 1.383 56.740 55.300 0.096 0.000 1.140 132 M CB -0.129 32.540 32.600 0.114 0.000 1.369 132 M HN 0.623 nan 8.290 nan 0.000 0.423 133 L N -0.852 120.459 121.223 0.146 0.000 2.671 133 L HA 0.506 4.877 4.340 0.052 0.000 0.259 133 L C -1.804 175.228 176.870 0.270 0.000 1.021 133 L CA -0.586 54.371 54.840 0.196 0.000 0.871 133 L CB 2.006 44.145 42.059 0.134 0.000 1.472 133 L HN -0.072 nan 8.230 nan 0.000 0.410 134 K N 3.026 123.591 120.400 0.274 0.000 2.477 134 K HA 0.701 5.052 4.320 0.052 0.000 0.255 134 K C -1.659 175.082 176.600 0.235 0.000 0.952 134 K CA -0.625 55.795 56.287 0.222 0.000 0.826 134 K CB 2.651 35.279 32.500 0.213 0.000 1.331 134 K HN 0.479 nan 8.250 nan 0.000 0.437 135 I N 2.400 123.024 120.570 0.090 0.000 2.478 135 I HA 0.343 4.545 4.170 0.052 0.000 0.287 135 I C -1.157 174.920 176.117 -0.067 0.000 1.042 135 I CA -0.705 60.654 61.300 0.099 0.000 1.067 135 I CB 1.005 39.039 38.000 0.057 0.000 1.233 135 I HN 0.371 nan 8.210 nan 0.000 0.431 136 F N 5.740 125.748 119.950 0.096 0.000 2.421 136 F HA 0.420 4.975 4.527 0.048 0.000 0.337 136 F C 0.146 175.974 175.800 0.047 0.000 1.105 136 F CA -0.749 57.289 58.000 0.064 0.000 1.049 136 F CB 1.216 40.255 39.000 0.066 0.000 1.139 136 F HN 0.184 nan 8.300 nan 0.000 0.479 137 L N 2.386 123.688 121.223 0.131 0.000 2.483 137 L HA 0.289 4.660 4.340 0.052 0.000 0.276 137 L C 0.958 177.881 176.870 0.088 0.000 1.213 137 L CA 0.312 55.194 54.840 0.071 0.000 0.843 137 L CB 0.121 42.112 42.059 -0.114 0.000 1.107 137 L HN 0.740 nan 8.230 nan 0.000 0.487 138 G N 3.367 112.211 108.800 0.073 0.000 2.667 138 G HA2 0.285 4.276 3.960 0.052 0.000 0.250 138 G HA3 0.285 4.276 3.960 0.052 0.000 0.250 138 G C -0.138 174.776 174.900 0.023 0.000 1.212 138 G CA -0.635 44.498 45.100 0.055 0.000 0.874 138 G HN 0.452 nan 8.290 nan 0.000 0.561 139 R N -0.138 120.374 120.500 0.020 0.000 2.604 139 R HA 0.287 4.658 4.340 0.052 0.000 0.287 139 R C -0.296 176.015 176.300 0.018 0.000 0.970 139 R CA -0.714 55.394 56.100 0.013 0.000 0.946 139 R CB 1.761 32.067 30.300 0.009 0.000 1.127 139 R HN 0.771 nan 8.270 nan 0.000 0.473 140 D N -0.055 120.360 120.400 0.025 0.000 2.393 140 D HA -0.096 4.575 4.640 0.052 0.000 0.246 140 D C 1.060 177.401 176.300 0.069 0.000 1.275 140 D CA -0.167 53.858 54.000 0.043 0.000 0.979 140 D CB 0.654 41.480 40.800 0.043 0.000 1.101 140 D HN 0.431 nan 8.370 nan 0.000 0.505 141 D N -1.175 119.284 120.400 0.098 0.000 2.203 141 D HA -0.199 4.472 4.640 0.052 0.000 0.199 141 D C 0.817 177.138 176.300 0.036 0.000 0.997 141 D CA 1.503 55.549 54.000 0.076 0.000 0.863 141 D CB 0.152 41.019 40.800 0.112 0.000 0.928 141 D HN 0.394 nan 8.370 nan 0.000 0.458 142 H N -1.556 117.505 119.070 -0.014 0.000 3.352 142 H HA 0.434 5.021 4.556 0.052 0.000 0.258 142 H C 1.677 176.994 175.328 -0.018 0.000 1.429 142 H CA 1.584 57.623 56.048 -0.015 0.000 1.923 142 H CB -0.192 29.562 29.762 -0.014 0.000 1.517 142 H HN -0.035 nan 8.280 nan 0.000 0.639 143 R N 0.944 121.534 120.500 0.151 0.000 2.538 143 R HA 0.189 4.560 4.340 0.052 0.000 0.372 143 R C 0.148 176.469 176.300 0.035 0.000 0.950 143 R CA -0.096 56.039 56.100 0.058 0.000 1.168 143 R CB -0.462 29.861 30.300 0.039 0.000 1.542 143 R HN 0.566 nan 8.270 nan 0.000 0.536 144 Q N 0.800 120.622 119.800 0.036 0.000 2.222 144 Q HA 0.453 4.824 4.340 0.052 0.000 0.252 144 Q C -0.506 175.491 176.000 -0.006 0.000 0.926 144 Q CA -0.623 55.183 55.803 0.004 0.000 0.899 144 Q CB 1.158 29.886 28.738 -0.017 0.000 1.250 144 Q HN 0.339 nan 8.270 nan 0.000 0.441 145 L N 2.167 123.376 121.223 -0.024 0.000 2.540 145 L HA 0.041 4.412 4.340 0.052 0.000 0.276 145 L C 0.495 177.331 176.870 -0.057 0.000 1.212 145 L CA -0.237 54.575 54.840 -0.048 0.000 0.893 145 L CB -0.235 41.772 42.059 -0.086 0.000 1.138 145 L HN 0.521 nan 8.230 nan 0.000 0.491 146 L N 3.515 124.703 121.223 -0.057 0.000 2.615 146 L HA -0.092 4.279 4.340 0.052 0.000 0.271 146 L C 1.703 178.516 176.870 -0.095 0.000 1.183 146 L CA 0.112 54.916 54.840 -0.060 0.000 0.933 146 L CB 0.677 42.705 42.059 -0.052 0.000 1.199 146 L HN 0.908 nan 8.230 nan 0.000 0.487 147 S N 1.422 117.077 115.700 -0.075 0.000 2.383 147 S HA -0.216 4.285 4.470 0.052 0.000 0.229 147 S C 1.430 175.965 174.600 -0.108 0.000 1.030 147 S CA 1.283 59.436 58.200 -0.079 0.000 1.002 147 S CB -0.139 63.030 63.200 -0.051 0.000 0.829 147 S HN 0.742 nan 8.310 nan 0.000 0.467 148 E N 1.532 121.665 120.200 -0.111 0.000 2.204 148 E HA -0.032 4.349 4.350 0.052 0.000 0.194 148 E C 2.285 178.724 176.600 -0.269 0.000 0.989 148 E CA 1.180 57.495 56.400 -0.141 0.000 0.824 148 E CB -0.368 29.273 29.700 -0.098 0.000 0.756 148 E HN 0.715 nan 8.360 nan 0.000 0.477 149 Q N -0.054 119.569 119.800 -0.296 0.000 2.096 149 Q HA -0.023 4.348 4.340 0.052 0.000 0.197 149 Q C 2.181 177.865 176.000 -0.527 0.000 0.964 149 Q CA 1.057 56.552 55.803 -0.514 0.000 0.838 149 Q CB 0.137 28.684 28.738 -0.318 0.000 0.906 149 Q HN 0.174 nan 8.270 nan 0.000 0.444 150 V N 0.663 120.373 119.914 -0.339 0.000 2.490 150 V HA -0.255 3.896 4.120 0.052 0.000 0.250 150 V C 2.101 178.044 176.094 -0.251 0.000 1.061 150 V CA 1.818 63.917 62.300 -0.335 0.000 1.064 150 V CB -0.485 31.210 31.823 -0.212 0.000 0.670 150 V HN 0.268 nan 8.190 nan 0.000 0.461 151 S N 0.546 116.136 115.700 -0.183 0.000 2.345 151 S HA -0.133 4.369 4.470 0.052 0.000 0.220 151 S C 2.272 176.793 174.600 -0.132 0.000 1.031 151 S CA 1.421 59.571 58.200 -0.083 0.000 0.996 151 S CB -0.555 62.600 63.200 -0.076 0.000 0.882 151 S HN 0.648 nan 8.310 nan 0.000 0.445 152 A N 0.889 123.517 122.820 -0.320 0.000 1.972 152 A HA -0.071 4.281 4.320 0.052 0.000 0.219 152 A C 1.881 179.315 177.584 -0.250 0.000 1.169 152 A CA 1.349 53.189 52.037 -0.329 0.000 0.635 152 A CB -0.858 17.722 19.000 -0.700 0.000 0.810 152 A HN 0.514 nan 8.150 nan 0.000 0.446 153 F N 0.245 119.803 119.950 -0.654 0.000 2.069 153 F HA -0.251 4.305 4.527 0.049 0.000 0.298 153 F C 2.291 177.997 175.800 -0.157 0.000 1.113 153 F CA 2.480 60.260 58.000 -0.367 0.000 1.214 153 F CB -0.444 38.262 39.000 -0.491 0.000 0.978 153 F HN 0.415 nan 8.300 nan 0.000 0.474 154 H N -1.022 118.070 119.070 0.038 0.000 2.389 154 H HA -0.128 4.459 4.556 0.051 0.000 0.299 154 H C 2.177 177.446 175.328 -0.099 0.000 1.081 154 H CA 1.657 57.660 56.048 -0.074 0.000 1.345 154 H CB -0.394 29.390 29.762 0.037 0.000 1.393 154 H HN 0.248 nan 8.280 nan 0.000 0.520 155 T N 1.339 115.926 114.554 0.056 0.000 2.684 155 T HA -0.181 4.200 4.350 0.052 0.000 0.267 155 T C 2.011 176.721 174.700 0.017 0.000 1.036 155 T CA 1.365 63.485 62.100 0.034 0.000 1.148 155 T CB -0.374 68.516 68.868 0.038 0.000 0.863 155 T HN 0.131 nan 8.240 nan 0.000 0.436 156 L N 1.605 122.847 121.223 0.032 0.000 2.046 156 L HA 0.110 4.482 4.340 0.052 0.000 0.208 156 L C 2.576 179.404 176.870 -0.070 0.000 1.077 156 L CA 1.946 56.804 54.840 0.030 0.000 0.747 156 L CB -1.174 40.973 42.059 0.146 0.000 0.896 156 L HN 0.220 nan 8.230 nan 0.000 0.432 157 A N -0.505 122.204 122.820 -0.185 0.000 1.972 157 A HA -0.045 4.306 4.320 0.052 0.000 0.219 157 A C 2.429 179.955 177.584 -0.098 0.000 1.169 157 A CA 1.709 53.624 52.037 -0.203 0.000 0.635 157 A CB -1.048 17.755 19.000 -0.330 0.000 0.810 157 A HN 0.617 nan 8.150 nan 0.000 0.446 158 A N -0.415 122.369 122.820 -0.061 0.000 1.841 158 A HA -0.041 4.310 4.320 0.052 0.000 0.214 158 A C 2.432 180.001 177.584 -0.024 0.000 1.195 158 A CA 1.937 53.955 52.037 -0.032 0.000 0.611 158 A CB -1.079 17.913 19.000 -0.013 0.000 0.835 158 A HN 0.451 nan 8.150 nan 0.000 0.443 159 S N 0.063 115.754 115.700 -0.015 0.000 2.378 159 S HA -0.148 4.353 4.470 0.052 0.000 0.229 159 S C 1.115 175.708 174.600 -0.012 0.000 1.052 159 S CA 1.209 59.405 58.200 -0.006 0.000 1.084 159 S CB -0.833 62.371 63.200 0.006 0.000 0.950 159 S HN 0.452 nan 8.310 nan 0.000 0.440 160 L N 0.000 121.209 121.223 -0.024 0.000 2.949 160 L HA 0.000 4.371 4.340 0.052 0.000 0.249 160 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 160 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502