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 1wkq_1_A DATA FIRST_RESID -2 DATA SEQUENCE HAXMNHETFL KRAVTLACEG VNAGIGGPFG AVIVKDGAII AEGQNNVTTS DATA SEQUENCE NDPTAHAEVT AIRKACKVLG AYQLDDCILY TSCEPCPMCL GAIYWARPKA DATA SEQUENCE VFYAAEHTDA AEAGFDDSFI YKEIDKPAEE RTIPFYQVTL TEHLSPFQAW DATA SEQUENCE RNFANKKEY 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.279 175.328 -0.081 0.000 0.993 -2 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 -2 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 2 N N -1.225 117.256 118.700 -0.365 0.000 2.972 2 N HA 0.503 5.243 4.740 0.000 0.000 0.262 2 N C -0.131 175.179 175.510 -0.333 0.000 1.478 2 N CA -0.773 52.078 53.050 -0.333 0.000 0.841 2 N CB 1.395 39.748 38.487 -0.222 0.000 1.512 2 N HN 0.554 nan 8.380 nan 0.000 0.548 3 H N 0.203 119.201 119.070 -0.119 0.000 2.387 3 H HA -0.058 4.498 4.556 0.000 0.000 0.299 3 H C 0.979 176.239 175.328 -0.114 0.000 1.090 3 H CA 1.666 57.641 56.048 -0.122 0.000 1.332 3 H CB 0.002 29.564 29.762 -0.334 0.000 1.386 3 H HN 0.656 nan 8.280 nan 0.000 0.516 4 E N -0.105 120.097 120.200 0.003 0.000 2.153 4 E HA -0.109 4.241 4.350 0.000 0.000 0.194 4 E C 2.022 178.557 176.600 -0.107 0.000 0.988 4 E CA 1.447 57.839 56.400 -0.013 0.000 0.811 4 E CB 0.036 29.726 29.700 -0.017 0.000 0.746 4 E HN 0.364 nan 8.360 nan 0.000 0.466 5 T N 0.588 114.992 114.554 -0.250 0.000 2.777 5 T HA -0.109 4.241 4.350 0.000 0.000 0.266 5 T C 1.387 175.850 174.700 -0.396 0.000 1.040 5 T CA 0.943 62.831 62.100 -0.353 0.000 1.141 5 T CB -0.240 68.339 68.868 -0.481 0.000 0.868 5 T HN 0.084 nan 8.240 nan 0.000 0.444 6 F N 1.071 120.803 119.950 -0.363 0.000 2.186 6 F HA 0.155 4.682 4.527 0.000 0.000 0.299 6 F C 2.085 177.708 175.800 -0.295 0.000 1.090 6 F CA 0.291 57.985 58.000 -0.510 0.000 1.307 6 F CB -0.826 37.413 39.000 -1.268 0.000 1.019 6 F HN 0.083 nan 8.300 nan 0.000 0.489 7 L N -0.232 120.993 121.223 0.004 0.000 2.093 7 L HA -0.216 4.124 4.340 0.000 0.000 0.208 7 L C 2.332 179.251 176.870 0.081 0.000 1.085 7 L CA 1.372 56.302 54.840 0.151 0.000 0.755 7 L CB -0.556 41.624 42.059 0.201 0.000 0.904 7 L HN 0.082 nan 8.230 nan 0.000 0.435 8 K N -0.398 120.010 120.400 0.013 0.000 2.097 8 K HA -0.216 4.104 4.320 0.000 0.000 0.206 8 K C 2.210 178.813 176.600 0.005 0.000 1.049 8 K CA 1.028 57.315 56.287 -0.000 0.000 0.933 8 K CB -0.105 32.371 32.500 -0.039 0.000 0.717 8 K HN 0.020 nan 8.250 nan 0.000 0.442 9 R N 1.435 121.936 120.500 0.001 0.000 2.081 9 R HA -0.073 4.267 4.340 0.000 0.000 0.235 9 R C 1.921 178.255 176.300 0.056 0.000 1.131 9 R CA 1.750 57.864 56.100 0.022 0.000 0.960 9 R CB -0.691 29.633 30.300 0.040 0.000 0.856 9 R HN 0.184 nan 8.270 nan 0.000 0.436 10 A N -0.295 122.580 122.820 0.091 0.000 1.902 10 A HA -0.082 4.238 4.320 0.000 0.000 0.217 10 A C 2.328 179.961 177.584 0.082 0.000 1.181 10 A CA 1.721 53.827 52.037 0.115 0.000 0.623 10 A CB -0.677 18.430 19.000 0.179 0.000 0.818 10 A HN 0.187 nan 8.150 nan 0.000 0.443 11 V N -0.384 119.570 119.914 0.066 0.000 2.358 11 V HA -0.213 3.907 4.120 0.000 0.000 0.246 11 V C 2.738 178.839 176.094 0.013 0.000 1.047 11 V CA 2.431 64.751 62.300 0.034 0.000 1.035 11 V CB -1.186 30.655 31.823 0.031 0.000 0.658 11 V HN 0.602 nan 8.190 nan 0.000 0.452 12 T N 0.402 114.964 114.554 0.014 0.000 2.720 12 T HA -0.160 4.190 4.350 0.000 0.000 0.268 12 T C 1.894 176.601 174.700 0.010 0.000 1.037 12 T CA 1.563 63.666 62.100 0.005 0.000 1.144 12 T CB -0.313 68.556 68.868 0.001 0.000 0.864 12 T HN 0.288 nan 8.240 nan 0.000 0.444 13 L N 0.600 121.838 121.223 0.025 0.000 2.083 13 L HA -0.113 4.227 4.340 0.000 0.000 0.209 13 L C 2.965 179.848 176.870 0.023 0.000 1.083 13 L CA 1.186 56.045 54.840 0.031 0.000 0.752 13 L CB -0.596 41.494 42.059 0.051 0.000 0.899 13 L HN 0.247 nan 8.230 nan 0.000 0.433 14 A N -0.907 121.920 122.820 0.012 0.000 1.877 14 A HA -0.232 4.088 4.320 0.000 0.000 0.216 14 A C 2.403 179.961 177.584 -0.043 0.000 1.186 14 A CA 1.881 53.902 52.037 -0.027 0.000 0.620 14 A CB -1.180 17.775 19.000 -0.075 0.000 0.822 14 A HN 0.530 nan 8.150 nan 0.000 0.443 15 C N -0.531 118.749 119.300 -0.034 0.000 2.432 15 C HA -0.080 4.380 4.460 0.000 0.000 0.277 15 C C 2.636 177.619 174.990 -0.012 0.000 1.249 15 C CA 1.167 60.168 59.018 -0.028 0.000 1.725 15 C CB -1.315 26.413 27.740 -0.020 0.000 2.028 15 C HN 0.670 nan 8.230 nan 0.000 0.477 16 E N 0.365 120.563 120.200 -0.003 0.000 2.208 16 E HA -0.060 4.290 4.350 0.000 0.000 0.193 16 E C 2.355 178.962 176.600 0.011 0.000 0.988 16 E CA 1.097 57.499 56.400 0.005 0.000 0.828 16 E CB -0.319 29.385 29.700 0.007 0.000 0.763 16 E HN 0.750 nan 8.360 nan 0.000 0.478 17 G N 1.135 109.943 108.800 0.013 0.000 2.402 17 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 17 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 17 G C 1.749 176.662 174.900 0.022 0.000 1.162 17 G CA 0.493 45.607 45.100 0.023 0.000 0.777 17 G HN 0.096 nan 8.290 nan 0.000 0.539 18 V N 1.466 121.387 119.914 0.011 0.000 2.261 18 V HA -0.237 3.883 4.120 0.000 0.000 0.246 18 V C 2.475 178.579 176.094 0.018 0.000 1.047 18 V CA 2.232 64.542 62.300 0.016 0.000 1.015 18 V CB -0.737 31.086 31.823 0.000 0.000 0.642 18 V HN 0.456 nan 8.190 nan 0.000 0.446 19 N N 0.079 118.786 118.700 0.011 0.000 2.381 19 N HA -0.035 4.705 4.740 0.000 0.000 0.182 19 N C 1.470 176.988 175.510 0.014 0.000 1.025 19 N CA 0.903 53.960 53.050 0.011 0.000 0.888 19 N CB -0.170 38.320 38.487 0.006 0.000 0.965 19 N HN 0.487 nan 8.380 nan 0.000 0.438 20 A N 0.311 123.141 122.820 0.016 0.000 2.307 20 A HA 0.379 4.699 4.320 0.000 0.000 0.218 20 A C 1.524 179.121 177.584 0.022 0.000 1.228 20 A CA 0.472 52.519 52.037 0.017 0.000 0.857 20 A CB -0.268 18.743 19.000 0.017 0.000 0.897 20 A HN 0.280 nan 8.150 nan 0.000 0.495 21 G N -0.384 108.431 108.800 0.025 0.000 2.155 21 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 21 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 21 G C 0.829 175.751 174.900 0.036 0.000 0.983 21 G CA 0.633 45.752 45.100 0.031 0.000 0.676 21 G HN 0.467 nan 8.290 nan 0.000 0.528 22 I N 0.020 120.613 120.570 0.037 0.000 2.286 22 I HA 0.302 4.472 4.170 0.000 0.000 0.245 22 I C 1.923 178.072 176.117 0.054 0.000 1.104 22 I CA 1.848 63.173 61.300 0.042 0.000 1.397 22 I CB -0.132 37.891 38.000 0.039 0.000 1.072 22 I HN 0.623 nan 8.210 nan 0.000 0.417 23 G N -0.962 107.874 108.800 0.060 0.000 2.485 23 G HA2 0.366 4.326 3.960 0.000 0.000 0.182 23 G HA3 0.366 4.326 3.960 0.000 0.000 0.182 23 G C -0.540 174.417 174.900 0.094 0.000 1.172 23 G CA -0.148 45.001 45.100 0.081 0.000 0.996 23 G HN 0.286 nan 8.290 nan 0.000 0.496 24 G N -0.065 108.810 108.800 0.124 0.000 2.616 24 G HA2 0.544 4.504 3.960 0.000 0.000 0.268 24 G HA3 0.544 4.504 3.960 0.000 0.000 0.268 24 G C -1.863 173.055 174.900 0.030 0.000 1.213 24 G CA -0.692 44.498 45.100 0.149 0.000 0.926 24 G HN 0.458 nan 8.290 nan 0.000 0.523 25 P HA 0.223 nan 4.420 nan 0.000 0.225 25 P C -1.220 175.472 177.300 -1.013 0.000 1.768 25 P CA 0.190 62.970 63.100 -0.533 0.000 0.943 25 P CB -0.669 30.733 31.700 -0.496 0.000 1.936 26 F N -0.099 119.785 119.950 -0.110 0.000 2.596 26 F HA 0.655 5.182 4.527 0.000 0.000 0.311 26 F C 0.572 176.351 175.800 -0.036 0.000 1.116 26 F CA -0.635 57.307 58.000 -0.096 0.000 0.957 26 F CB 2.383 41.271 39.000 -0.187 0.000 1.250 26 F HN -0.004 nan 8.300 nan 0.000 0.444 27 G N 0.646 109.543 108.800 0.162 0.000 2.672 27 G HA2 0.879 4.839 3.960 0.000 0.000 0.292 27 G HA3 0.879 4.839 3.960 0.000 0.000 0.292 27 G C -2.092 172.898 174.900 0.150 0.000 1.375 27 G CA -0.907 44.269 45.100 0.126 0.000 0.890 27 G HN 0.969 nan 8.290 nan 0.000 0.476 28 A N -0.735 122.167 122.820 0.137 0.000 2.604 28 A HA 0.897 5.217 4.320 0.000 0.000 0.295 28 A C -0.866 176.805 177.584 0.144 0.000 1.067 28 A CA -0.126 52.006 52.037 0.157 0.000 0.683 28 A CB 1.645 20.730 19.000 0.141 0.000 1.281 28 A HN 2.282 nan 8.150 nan 0.000 0.407 29 V N -0.904 119.118 119.914 0.181 0.000 2.925 29 V HA 0.852 4.972 4.120 0.000 0.000 0.311 29 V C -0.909 175.281 176.094 0.161 0.000 1.104 29 V CA -0.760 61.629 62.300 0.148 0.000 0.954 29 V CB 1.648 33.551 31.823 0.134 0.000 1.022 29 V HN 0.792 nan 8.190 nan 0.000 0.427 30 I N 3.302 123.926 120.570 0.089 0.000 2.378 30 I HA 0.642 4.812 4.170 0.000 0.000 0.291 30 I C -0.692 175.424 176.117 -0.001 0.000 0.992 30 I CA -0.915 60.420 61.300 0.057 0.000 1.154 30 I CB 2.061 40.084 38.000 0.039 0.000 1.315 30 I HN 0.482 nan 8.210 nan 0.000 0.448 31 V N 6.518 126.414 119.914 -0.030 0.000 2.555 31 V HA 0.505 4.625 4.120 0.000 0.000 0.302 31 V C -0.325 175.729 176.094 -0.068 0.000 1.038 31 V CA -0.686 61.527 62.300 -0.144 0.000 0.887 31 V CB 2.122 33.702 31.823 -0.405 0.000 0.991 31 V HN 0.647 nan 8.190 nan 0.000 0.434 32 K N 2.552 122.920 120.400 -0.054 0.000 2.501 32 K HA 0.383 4.703 4.320 0.000 0.000 0.252 32 K C -0.815 175.782 176.600 -0.005 0.000 0.934 32 K CA -0.510 55.767 56.287 -0.018 0.000 0.797 32 K CB 1.472 33.967 32.500 -0.007 0.000 1.270 32 K HN 0.710 nan 8.250 nan 0.000 0.431 33 D N 2.931 123.338 120.400 0.010 0.000 2.772 33 D HA -0.191 4.449 4.640 0.000 0.000 0.233 33 D C 0.589 176.911 176.300 0.037 0.000 1.143 33 D CA 1.821 55.835 54.000 0.024 0.000 0.700 33 D CB -1.194 39.618 40.800 0.020 0.000 1.076 33 D HN 1.101 nan 8.370 nan 0.000 0.430 34 G N -1.440 107.384 108.800 0.040 0.000 2.162 34 G HA2 -0.059 3.901 3.960 0.000 0.000 0.260 34 G HA3 -0.059 3.901 3.960 0.000 0.000 0.260 34 G C 0.313 175.296 174.900 0.138 0.000 0.976 34 G CA 0.776 45.937 45.100 0.102 0.000 0.655 34 G HN 1.304 nan 8.290 nan 0.000 0.533 35 A N -0.593 122.253 122.820 0.044 0.000 2.401 35 A HA 0.816 5.136 4.320 0.000 0.000 0.310 35 A C 0.066 177.641 177.584 -0.016 0.000 1.075 35 A CA -0.747 51.327 52.037 0.063 0.000 0.746 35 A CB 1.173 20.204 19.000 0.053 0.000 1.277 35 A HN 0.673 nan 8.150 nan 0.000 0.425 36 I N 2.577 123.164 120.570 0.029 0.000 2.533 36 I HA 0.071 4.241 4.170 0.000 0.000 0.284 36 I C 1.134 177.259 176.117 0.012 0.000 1.109 36 I CA 0.328 61.627 61.300 -0.002 0.000 1.412 36 I CB 0.763 38.799 38.000 0.060 0.000 1.396 36 I HN 0.741 nan 8.210 nan 0.000 0.543 37 I N 3.376 123.948 120.570 0.004 0.000 4.070 37 I HA 0.574 4.744 4.170 0.000 0.000 0.328 37 I C 0.608 176.738 176.117 0.022 0.000 1.298 37 I CA -0.012 61.297 61.300 0.014 0.000 1.173 37 I CB 0.444 38.450 38.000 0.009 0.000 1.051 37 I HN 0.498 nan 8.210 nan 0.000 0.409 38 A N 0.880 123.717 122.820 0.028 0.000 2.594 38 A HA 0.726 5.046 4.320 0.000 0.000 0.296 38 A C -1.325 176.288 177.584 0.049 0.000 1.061 38 A CA -0.544 51.515 52.037 0.037 0.000 0.689 38 A CB 1.329 20.351 19.000 0.037 0.000 1.280 38 A HN 0.275 nan 8.150 nan 0.000 0.406 39 E N -0.003 120.228 120.200 0.052 0.000 2.288 39 E HA 0.637 4.987 4.350 0.000 0.000 0.268 39 E C -0.284 176.353 176.600 0.062 0.000 0.885 39 E CA -0.918 55.519 56.400 0.062 0.000 0.767 39 E CB 2.614 32.348 29.700 0.057 0.000 1.220 39 E HN 0.946 nan 8.360 nan 0.000 0.427 40 G N 1.347 110.191 108.800 0.073 0.000 2.620 40 G HA2 0.484 4.444 3.960 0.000 0.000 0.301 40 G HA3 0.484 4.444 3.960 0.000 0.000 0.301 40 G C -1.196 173.751 174.900 0.080 0.000 1.347 40 G CA -0.429 44.715 45.100 0.073 0.000 0.971 40 G HN 0.310 nan 8.290 nan 0.000 0.488 41 Q N 0.635 120.478 119.800 0.073 0.000 2.365 41 Q HA 0.266 4.606 4.340 0.000 0.000 0.269 41 Q C -0.259 175.790 176.000 0.082 0.000 1.061 41 Q CA -1.027 54.822 55.803 0.077 0.000 0.816 41 Q CB 2.497 31.271 28.738 0.060 0.000 1.325 41 Q HN 0.635 nan 8.270 nan 0.000 0.446 42 N N 1.755 120.512 118.700 0.096 0.000 2.412 42 N HA -0.079 4.661 4.740 0.000 0.000 0.258 42 N C -0.730 174.826 175.510 0.077 0.000 1.236 42 N CA 0.745 53.842 53.050 0.078 0.000 0.882 42 N CB 0.412 38.948 38.487 0.082 0.000 1.066 42 N HN 0.789 nan 8.380 nan 0.000 0.465 43 N N 1.516 120.262 118.700 0.078 0.000 2.475 43 N HA 0.096 4.836 4.740 0.000 0.000 0.272 43 N C 0.672 176.226 175.510 0.074 0.000 1.482 43 N CA -0.585 52.507 53.050 0.070 0.000 0.863 43 N CB 0.331 38.852 38.487 0.058 0.000 1.400 43 N HN 0.102 nan 8.380 nan 0.000 0.489 44 V N 0.433 120.402 119.914 0.092 0.000 2.252 44 V HA -0.305 3.815 4.120 0.000 0.000 0.249 44 V C 2.748 178.888 176.094 0.077 0.000 1.056 44 V CA 2.710 65.068 62.300 0.097 0.000 1.022 44 V CB -0.813 31.088 31.823 0.130 0.000 0.641 44 V HN 0.800 nan 8.190 nan 0.000 0.445 45 T N -2.203 112.398 114.554 0.078 0.000 3.043 45 T HA -0.107 4.243 4.350 0.000 0.000 0.263 45 T C 1.646 176.377 174.700 0.051 0.000 1.094 45 T CA 1.429 63.568 62.100 0.065 0.000 1.127 45 T CB -0.409 68.501 68.868 0.071 0.000 0.905 45 T HN 0.637 nan 8.240 nan 0.000 0.490 46 T N 0.110 114.694 114.554 0.050 0.000 3.054 46 T HA 0.085 4.435 4.350 0.000 0.000 0.259 46 T C 2.034 176.755 174.700 0.035 0.000 1.092 46 T CA 0.721 62.845 62.100 0.040 0.000 1.121 46 T CB -0.365 68.526 68.868 0.039 0.000 0.912 46 T HN 0.534 nan 8.240 nan 0.000 0.489 47 S N 0.848 116.571 115.700 0.038 0.000 2.540 47 S HA 0.213 4.683 4.470 0.000 0.000 0.218 47 S C 0.455 175.072 174.600 0.027 0.000 0.977 47 S CA -0.347 57.871 58.200 0.031 0.000 0.918 47 S CB -0.903 62.317 63.200 0.033 0.000 0.806 47 S HN 0.608 nan 8.310 nan 0.000 0.496 48 N N 1.893 120.612 118.700 0.031 0.000 2.714 48 N HA -0.167 4.573 4.740 0.000 0.000 0.253 48 N C -1.411 174.112 175.510 0.023 0.000 1.024 48 N CA 0.847 53.913 53.050 0.026 0.000 0.726 48 N CB -0.723 37.775 38.487 0.018 0.000 0.908 48 N HN 0.546 nan 8.380 nan 0.000 0.542 49 D N -0.828 119.591 120.400 0.032 0.000 2.323 49 D HA 0.172 4.812 4.640 0.000 0.000 0.242 49 D C -2.011 174.311 176.300 0.038 0.000 1.347 49 D CA -1.876 52.139 54.000 0.024 0.000 0.988 49 D CB 1.290 42.103 40.800 0.021 0.000 1.314 49 D HN -0.081 nan 8.370 nan 0.000 0.564 50 P HA -0.072 nan 4.420 nan 0.000 0.234 50 P C 1.007 178.301 177.300 -0.010 0.000 1.167 50 P CA 0.805 63.930 63.100 0.040 0.000 0.763 50 P CB -0.003 31.714 31.700 0.028 0.000 0.835 51 T N -4.035 110.498 114.554 -0.036 0.000 3.107 51 T HA 0.290 4.640 4.350 0.000 0.000 0.249 51 T C 1.348 176.023 174.700 -0.041 0.000 1.096 51 T CA 0.155 62.194 62.100 -0.101 0.000 1.012 51 T CB -0.588 68.232 68.868 -0.080 0.000 0.977 51 T HN 0.015 nan 8.240 nan 0.000 0.527 52 A N 1.630 124.482 122.820 0.052 0.000 3.033 52 A HA 0.257 4.577 4.320 0.000 0.000 0.250 52 A C 0.256 177.945 177.584 0.176 0.000 1.633 52 A CA -0.530 51.562 52.037 0.091 0.000 1.290 52 A CB -1.250 17.793 19.000 0.072 0.000 1.048 52 A HN 0.748 nan 8.150 nan 0.000 0.648 53 H N -0.658 118.396 119.070 -0.027 0.000 2.671 53 H HA 0.226 4.782 4.556 0.000 0.000 0.372 53 H C 1.736 177.058 175.328 -0.010 0.000 1.227 53 H CA -0.160 55.853 56.048 -0.058 0.000 1.426 53 H CB 1.043 30.732 29.762 -0.121 0.000 1.480 53 H HN 0.476 nan 8.280 nan 0.000 0.611 54 A N 2.519 125.394 122.820 0.091 0.000 1.892 54 A HA -0.252 4.068 4.320 0.000 0.000 0.218 54 A C 2.091 179.737 177.584 0.102 0.000 1.188 54 A CA 2.051 54.149 52.037 0.102 0.000 0.631 54 A CB -0.447 18.631 19.000 0.130 0.000 0.822 54 A HN 0.797 nan 8.150 nan 0.000 0.447 55 E N -0.476 119.785 120.200 0.102 0.000 2.047 55 E HA -0.088 4.262 4.350 0.000 0.000 0.191 55 E C 1.955 178.601 176.600 0.077 0.000 0.987 55 E CA 1.197 57.651 56.400 0.089 0.000 0.799 55 E CB -0.437 29.311 29.700 0.079 0.000 0.752 55 E HN 0.325 nan 8.360 nan 0.000 0.449 56 V N 0.919 120.879 119.914 0.077 0.000 2.343 56 V HA -0.289 3.831 4.120 0.000 0.000 0.247 56 V C 2.168 178.295 176.094 0.056 0.000 1.051 56 V CA 2.254 64.588 62.300 0.055 0.000 1.036 56 V CB -0.773 31.067 31.823 0.029 0.000 0.654 56 V HN 0.364 nan 8.190 nan 0.000 0.451 57 T N 0.279 114.872 114.554 0.065 0.000 2.746 57 T HA -0.150 4.200 4.350 0.000 0.000 0.267 57 T C 2.050 176.783 174.700 0.056 0.000 1.039 57 T CA 1.597 63.732 62.100 0.057 0.000 1.142 57 T CB -0.421 68.485 68.868 0.063 0.000 0.866 57 T HN 0.573 nan 8.240 nan 0.000 0.444 58 A N 1.007 123.866 122.820 0.064 0.000 1.902 58 A HA -0.007 4.313 4.320 0.000 0.000 0.217 58 A C 2.284 179.901 177.584 0.054 0.000 1.181 58 A CA 1.157 53.231 52.037 0.062 0.000 0.623 58 A CB -0.761 18.283 19.000 0.074 0.000 0.818 58 A HN 0.514 nan 8.150 nan 0.000 0.443 59 I N -0.924 119.680 120.570 0.056 0.000 2.179 59 I HA -0.282 3.888 4.170 0.000 0.000 0.242 59 I C 2.799 178.947 176.117 0.051 0.000 1.088 59 I CA 1.454 62.786 61.300 0.054 0.000 1.357 59 I CB -0.310 37.727 38.000 0.062 0.000 1.051 59 I HN 0.292 nan 8.210 nan 0.000 0.409 60 R N 0.757 121.285 120.500 0.047 0.000 2.091 60 R HA -0.181 4.159 4.340 0.000 0.000 0.238 60 R C 2.307 178.630 176.300 0.038 0.000 1.136 60 R CA 1.448 57.572 56.100 0.040 0.000 0.959 60 R CB -0.248 30.070 30.300 0.031 0.000 0.856 60 R HN 0.334 nan 8.270 nan 0.000 0.437 61 K N 0.113 120.536 120.400 0.038 0.000 2.057 61 K HA -0.055 4.265 4.320 0.000 0.000 0.206 61 K C 2.167 178.787 176.600 0.034 0.000 1.050 61 K CA 1.277 57.584 56.287 0.035 0.000 0.935 61 K CB -0.107 32.415 32.500 0.036 0.000 0.715 61 K HN 0.149 nan 8.250 nan 0.000 0.439 62 A N 0.931 123.772 122.820 0.035 0.000 1.902 62 A HA -0.176 4.144 4.320 0.000 0.000 0.217 62 A C 2.362 179.964 177.584 0.030 0.000 1.181 62 A CA 1.385 53.440 52.037 0.030 0.000 0.623 62 A CB -0.945 18.073 19.000 0.030 0.000 0.818 62 A HN 0.406 nan 8.150 nan 0.000 0.443 63 C N -0.467 118.856 119.300 0.038 0.000 2.425 63 C HA -0.045 4.415 4.460 0.000 0.000 0.277 63 C C 2.719 177.734 174.990 0.042 0.000 1.280 63 C CA 1.125 60.170 59.018 0.045 0.000 1.744 63 C CB -0.722 27.058 27.740 0.066 0.000 1.989 63 C HN 0.487 nan 8.230 nan 0.000 0.491 64 K N 0.669 121.092 120.400 0.037 0.000 2.057 64 K HA -0.049 4.271 4.320 0.000 0.000 0.206 64 K C 1.986 178.603 176.600 0.028 0.000 1.050 64 K CA 0.913 57.220 56.287 0.033 0.000 0.935 64 K CB -0.875 31.642 32.500 0.028 0.000 0.715 64 K HN 0.387 nan 8.250 nan 0.000 0.439 65 V N 1.722 121.651 119.914 0.025 0.000 2.343 65 V HA -0.199 3.921 4.120 0.000 0.000 0.247 65 V C 2.247 178.352 176.094 0.019 0.000 1.051 65 V CA 1.480 63.792 62.300 0.021 0.000 1.036 65 V CB -0.334 31.501 31.823 0.020 0.000 0.654 65 V HN 0.207 nan 8.190 nan 0.000 0.451 66 L N 0.101 121.335 121.223 0.018 0.000 2.492 66 L HA 0.255 4.595 4.340 0.000 0.000 0.223 66 L C 1.608 178.487 176.870 0.015 0.000 1.132 66 L CA 0.738 55.585 54.840 0.012 0.000 0.850 66 L CB -0.680 41.382 42.059 0.005 0.000 0.966 66 L HN 0.541 nan 8.230 nan 0.000 0.454 67 G N 0.925 109.741 108.800 0.026 0.000 2.338 67 G HA2 -0.122 3.838 3.960 0.000 0.000 0.296 67 G HA3 -0.122 3.838 3.960 0.000 0.000 0.296 67 G C 0.059 174.983 174.900 0.041 0.000 1.040 67 G CA 0.360 45.481 45.100 0.036 0.000 1.004 67 G HN 0.594 nan 8.290 nan 0.000 0.509 68 A N -1.004 121.841 122.820 0.042 0.000 2.583 68 A HA 0.882 5.202 4.320 0.000 0.000 0.289 68 A C -0.094 177.539 177.584 0.082 0.000 1.151 68 A CA -0.091 51.953 52.037 0.011 0.000 0.695 68 A CB 0.622 19.576 19.000 -0.076 0.000 1.290 68 A HN 1.451 nan 8.150 nan 0.000 0.419 69 Y N -1.275 119.055 120.300 0.050 0.000 2.584 69 Y HA 0.520 5.070 4.550 0.000 0.000 0.254 69 Y C 0.135 176.085 175.900 0.083 0.000 1.177 69 Y CA -0.531 57.602 58.100 0.055 0.000 1.216 69 Y CB 0.330 38.818 38.460 0.047 0.000 1.172 69 Y HN 0.392 nan 8.280 nan 0.000 0.529 70 Q N 1.110 120.834 119.800 -0.126 0.000 2.423 70 Q HA 0.490 4.830 4.340 0.000 0.000 0.278 70 Q C -0.947 175.031 176.000 -0.038 0.000 1.097 70 Q CA -0.732 55.033 55.803 -0.062 0.000 0.809 70 Q CB 3.141 31.790 28.738 -0.148 0.000 1.391 70 Q HN 0.444 nan 8.270 nan 0.000 0.428 71 L N 2.023 123.240 121.223 -0.011 0.000 2.959 71 L HA 0.238 4.578 4.340 0.000 0.000 0.236 71 L C -0.572 176.284 176.870 -0.023 0.000 1.296 71 L CA -0.571 54.262 54.840 -0.013 0.000 1.047 71 L CB 0.311 42.369 42.059 -0.002 0.000 1.395 71 L HN 0.322 nan 8.230 nan 0.000 0.492 72 D N 1.776 122.158 120.400 -0.031 0.000 2.531 72 D HA -0.048 4.592 4.640 0.000 0.000 0.239 72 D C 0.684 176.973 176.300 -0.018 0.000 1.144 72 D CA 0.781 54.764 54.000 -0.028 0.000 0.869 72 D CB 0.481 41.262 40.800 -0.032 0.000 1.160 72 D HN 0.320 nan 8.370 nan 0.000 0.484 73 D N 0.008 120.399 120.400 -0.015 0.000 3.012 73 D HA -0.197 4.443 4.640 0.000 0.000 0.222 73 D C -0.281 176.017 176.300 -0.003 0.000 1.167 73 D CA 0.565 54.562 54.000 -0.005 0.000 0.854 73 D CB -1.509 39.291 40.800 0.001 0.000 1.107 73 D HN 0.323 nan 8.370 nan 0.000 0.421 74 C N 0.343 119.636 119.300 -0.012 0.000 2.351 74 C HA 0.734 5.194 4.460 0.000 0.000 0.359 74 C C 1.000 175.977 174.990 -0.021 0.000 1.193 74 C CA -0.683 58.327 59.018 -0.013 0.000 2.270 74 C CB 1.260 28.992 27.740 -0.013 0.000 2.369 74 C HN 0.178 nan 8.230 nan 0.000 0.553 75 I N 2.016 122.572 120.570 -0.023 0.000 2.509 75 I HA 0.452 4.622 4.170 0.000 0.000 0.293 75 I C -0.575 175.472 176.117 -0.117 0.000 1.020 75 I CA -0.415 60.841 61.300 -0.074 0.000 1.088 75 I CB 1.452 39.420 38.000 -0.053 0.000 1.267 75 I HN 0.457 nan 8.210 nan 0.000 0.430 76 L N 6.441 127.566 121.223 -0.163 0.000 2.307 76 L HA 0.509 4.849 4.340 0.000 0.000 0.284 76 L C -1.537 175.228 176.870 -0.174 0.000 1.023 76 L CA -0.312 54.479 54.840 -0.082 0.000 0.810 76 L CB 0.934 42.978 42.059 -0.026 0.000 1.231 76 L HN 0.418 nan 8.230 nan 0.000 0.423 77 Y N 2.946 123.329 120.300 0.138 0.000 2.341 77 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 77 Y C 0.248 176.254 175.900 0.178 0.000 0.965 77 Y CA -0.500 57.719 58.100 0.198 0.000 1.108 77 Y CB 2.240 40.807 38.460 0.178 0.000 1.180 77 Y HN 0.471 nan 8.280 nan 0.000 0.458 78 T N 0.398 115.152 114.554 0.333 0.000 2.912 78 T HA 0.250 4.600 4.350 0.000 0.000 0.299 78 T C 0.818 175.688 174.700 0.283 0.000 1.052 78 T CA -0.188 62.073 62.100 0.268 0.000 0.996 78 T CB 0.992 69.987 68.868 0.212 0.000 1.070 78 T HN 0.714 nan 8.240 nan 0.000 0.465 79 S N 2.273 118.114 115.700 0.236 0.000 2.419 79 S HA 0.025 4.495 4.470 0.000 0.000 0.233 79 S C 0.995 175.733 174.600 0.230 0.000 1.016 79 S CA 0.188 58.507 58.200 0.197 0.000 0.974 79 S CB -0.463 62.807 63.200 0.117 0.000 0.786 79 S HN 0.738 nan 8.310 nan 0.000 0.492 80 C N 1.305 120.779 119.300 0.291 0.000 2.797 80 C HA 0.536 4.996 4.460 0.000 0.000 0.306 80 C C -0.203 174.911 174.990 0.207 0.000 1.207 80 C CA -1.061 58.136 59.018 0.299 0.000 1.507 80 C CB 1.468 29.459 27.740 0.418 0.000 2.028 80 C HN 0.671 nan 8.230 nan 0.000 0.475 81 E N 3.375 123.613 120.200 0.064 0.000 2.608 81 E HA 0.054 4.404 4.350 0.000 0.000 0.259 81 E C -2.102 174.427 176.600 -0.119 0.000 0.951 81 E CA -0.450 55.702 56.400 -0.413 0.000 0.945 81 E CB 0.583 29.965 29.700 -0.531 0.000 0.916 81 E HN 0.385 nan 8.360 nan 0.000 0.477 82 P HA -0.047 nan 4.420 nan 0.000 0.268 82 P C -0.285 177.059 177.300 0.074 0.000 1.204 82 P CA -0.340 62.760 63.100 -0.001 0.000 0.768 82 P CB 0.284 31.990 31.700 0.010 0.000 0.842 83 C N 3.723 123.041 119.300 0.030 0.000 2.640 83 C HA 0.277 4.737 4.460 0.000 0.000 0.330 83 C C -1.034 173.815 174.990 -0.236 0.000 1.416 83 C CA -1.272 57.719 59.018 -0.045 0.000 2.396 83 C CB -0.712 27.002 27.740 -0.043 0.000 2.330 83 C HN 0.453 nan 8.230 nan 0.000 0.704 84 P HA -0.147 nan 4.420 nan 0.000 0.217 84 P C 2.057 179.219 177.300 -0.231 0.000 1.150 84 P CA 1.673 64.435 63.100 -0.563 0.000 0.832 84 P CB -0.231 31.029 31.700 -0.734 0.000 0.787 85 M N -1.201 118.277 119.600 -0.203 0.000 2.086 85 M HA -0.196 4.284 4.480 0.000 0.000 0.261 85 M C 1.575 177.836 176.300 -0.065 0.000 1.067 85 M CA 2.061 57.280 55.300 -0.136 0.000 1.116 85 M CB -0.643 31.819 32.600 -0.230 0.000 1.348 85 M HN -0.052 nan 8.290 nan 0.000 0.407 86 C N 0.165 119.429 119.300 -0.060 0.000 2.457 86 C HA -0.055 4.405 4.460 0.000 0.000 0.278 86 C C 2.611 177.628 174.990 0.046 0.000 1.309 86 C CA 0.632 59.655 59.018 0.007 0.000 1.735 86 C CB -1.169 26.591 27.740 0.032 0.000 1.992 86 C HN 0.723 nan 8.230 nan 0.000 0.493 87 L N 1.446 122.696 121.223 0.044 0.000 2.042 87 L HA -0.037 4.303 4.340 0.000 0.000 0.210 87 L C 2.474 179.437 176.870 0.154 0.000 1.076 87 L CA 2.122 57.028 54.840 0.110 0.000 0.749 87 L CB -0.805 41.329 42.059 0.125 0.000 0.893 87 L HN 0.387 nan 8.230 nan 0.000 0.432 88 G N -0.926 107.929 108.800 0.091 0.000 2.421 88 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 88 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 88 G C 1.634 176.679 174.900 0.241 0.000 1.171 88 G CA 0.718 45.894 45.100 0.126 0.000 0.775 88 G HN 0.597 nan 8.290 nan 0.000 0.543 89 A N 0.746 123.701 122.820 0.225 0.000 1.908 89 A HA -0.015 4.305 4.320 0.000 0.000 0.218 89 A C 2.406 180.103 177.584 0.187 0.000 1.181 89 A CA 1.416 53.599 52.037 0.244 0.000 0.627 89 A CB -0.395 18.684 19.000 0.132 0.000 0.818 89 A HN 0.388 nan 8.150 nan 0.000 0.445 90 I N -2.192 118.439 120.570 0.102 0.000 2.163 90 I HA -0.296 3.874 4.170 0.000 0.000 0.243 90 I C 2.326 178.393 176.117 -0.085 0.000 1.085 90 I CA 1.564 62.864 61.300 0.000 0.000 1.347 90 I CB -0.374 37.597 38.000 -0.047 0.000 1.044 90 I HN 0.412 nan 8.210 nan 0.000 0.408 91 Y N -0.919 119.318 120.300 -0.104 0.000 2.352 91 Y HA -0.230 4.320 4.550 0.000 0.000 0.292 91 Y C 2.033 177.771 175.900 -0.270 0.000 1.136 91 Y CA 1.492 59.449 58.100 -0.239 0.000 1.227 91 Y CB -0.325 37.902 38.460 -0.388 0.000 0.991 91 Y HN 0.180 nan 8.280 nan 0.000 0.545 92 W N -1.678 119.721 121.300 0.164 0.000 2.576 92 W HA 0.043 4.703 4.660 0.000 0.000 0.270 92 W C 2.393 178.991 176.519 0.132 0.000 1.255 92 W CA 0.817 58.255 57.345 0.155 0.000 1.314 92 W CB -0.195 29.353 29.460 0.147 0.000 1.101 92 W HN -0.116 nan 8.180 nan 0.000 0.595 93 A N 0.302 123.279 122.820 0.262 0.000 2.021 93 A HA 0.050 4.370 4.320 0.000 0.000 0.216 93 A C 1.075 178.705 177.584 0.076 0.000 1.163 93 A CA 0.501 52.638 52.037 0.165 0.000 0.676 93 A CB -0.346 18.720 19.000 0.110 0.000 0.818 93 A HN 0.275 nan 8.150 nan 0.000 0.453 94 R N -1.571 118.930 120.500 0.002 0.000 3.261 94 R HA -0.111 4.229 4.340 0.000 0.000 0.257 94 R C -2.490 173.764 176.300 -0.076 0.000 1.014 94 R CA 0.521 56.582 56.100 -0.066 0.000 0.681 94 R CB -2.286 28.005 30.300 -0.014 0.000 1.155 94 R HN 0.494 nan 8.270 nan 0.000 0.424 95 P HA 0.059 nan 4.420 nan 0.000 0.277 95 P C 0.313 177.548 177.300 -0.107 0.000 1.276 95 P CA -0.324 62.729 63.100 -0.078 0.000 0.788 95 P CB 0.638 32.292 31.700 -0.078 0.000 1.114 96 K N -0.925 119.427 120.400 -0.080 0.000 2.167 96 K HA 0.243 4.563 4.320 0.000 0.000 0.203 96 K C 0.894 177.427 176.600 -0.112 0.000 1.052 96 K CA 0.826 57.066 56.287 -0.078 0.000 0.956 96 K CB -0.206 32.276 32.500 -0.030 0.000 0.735 96 K HN 0.628 nan 8.250 nan 0.000 0.451 97 A N -0.071 122.671 122.820 -0.131 0.000 2.601 97 A HA 0.558 4.878 4.320 0.000 0.000 0.291 97 A C -1.487 175.956 177.584 -0.236 0.000 1.075 97 A CA -0.683 51.231 52.037 -0.205 0.000 0.671 97 A CB 1.495 20.384 19.000 -0.185 0.000 1.277 97 A HN -0.145 nan 8.150 nan 0.000 0.417 98 V N 0.575 120.283 119.914 -0.343 0.000 2.656 98 V HA 0.699 4.819 4.120 0.000 0.000 0.307 98 V C -1.375 174.453 176.094 -0.444 0.000 1.051 98 V CA -0.328 61.820 62.300 -0.253 0.000 0.893 98 V CB 1.488 33.246 31.823 -0.108 0.000 0.999 98 V HN 0.707 nan 8.190 nan 0.000 0.426 99 F N 4.449 124.281 119.950 -0.196 0.000 2.520 99 F HA 0.794 5.321 4.527 0.000 0.000 0.322 99 F C -0.306 175.565 175.800 0.118 0.000 1.103 99 F CA -0.693 57.240 58.000 -0.111 0.000 0.926 99 F CB 1.846 40.745 39.000 -0.168 0.000 1.154 99 F HN 0.594 nan 8.300 nan 0.000 0.453 100 Y N 0.119 120.529 120.300 0.184 0.000 2.588 100 Y HA 0.856 5.406 4.550 0.000 0.000 0.343 100 Y C -0.320 175.681 175.900 0.168 0.000 1.065 100 Y CA -1.288 56.914 58.100 0.171 0.000 1.038 100 Y CB 1.036 39.564 38.460 0.114 0.000 1.297 100 Y HN 0.569 nan 8.280 nan 0.000 0.467 101 A N 1.878 124.868 122.820 0.284 0.000 2.134 101 A HA 0.732 5.052 4.320 0.000 0.000 0.223 101 A C 1.070 178.784 177.584 0.216 0.000 1.738 101 A CA 0.332 52.469 52.037 0.167 0.000 0.722 101 A CB -1.135 17.953 19.000 0.147 0.000 1.346 101 A HN 1.214 nan 8.150 nan 0.000 0.557 102 A N 0.090 123.043 122.820 0.223 0.000 2.386 102 A HA 0.489 4.809 4.320 0.000 0.000 0.246 102 A C -0.032 177.727 177.584 0.291 0.000 1.089 102 A CA -0.005 52.151 52.037 0.199 0.000 0.790 102 A CB -0.059 19.024 19.000 0.139 0.000 1.042 102 A HN 0.593 nan 8.150 nan 0.000 0.497 103 E N -1.454 118.865 120.200 0.199 0.000 2.264 103 E HA 0.339 4.689 4.350 0.000 0.000 0.260 103 E C 0.571 177.226 176.600 0.092 0.000 0.961 103 E CA -0.162 56.332 56.400 0.156 0.000 0.834 103 E CB 0.953 30.705 29.700 0.087 0.000 1.230 103 E HN 0.878 nan 8.360 nan 0.000 0.412 104 H N -0.799 118.315 119.070 0.074 0.000 2.422 104 H HA -0.169 4.387 4.556 0.000 0.000 0.298 104 H C 1.609 177.020 175.328 0.138 0.000 1.098 104 H CA 2.158 58.273 56.048 0.112 0.000 1.315 104 H CB -0.637 29.181 29.762 0.093 0.000 1.382 104 H HN 0.524 nan 8.280 nan 0.000 0.523 105 T N -1.866 112.451 114.554 -0.396 0.000 2.833 105 T HA -0.178 4.172 4.350 0.000 0.000 0.269 105 T C 1.497 176.205 174.700 0.013 0.000 1.054 105 T CA 1.217 63.211 62.100 -0.177 0.000 1.135 105 T CB -0.217 68.509 68.868 -0.236 0.000 0.869 105 T HN 0.386 nan 8.240 nan 0.000 0.466 106 D N 1.977 122.402 120.400 0.041 0.000 2.117 106 D HA 0.052 4.692 4.640 0.000 0.000 0.198 106 D C 2.525 178.928 176.300 0.172 0.000 0.982 106 D CA 1.382 55.437 54.000 0.091 0.000 0.828 106 D CB -0.524 40.327 40.800 0.086 0.000 0.967 106 D HN 0.567 nan 8.370 nan 0.000 0.464 107 A N 1.334 124.302 122.820 0.247 0.000 1.902 107 A HA -0.045 4.275 4.320 0.000 0.000 0.217 107 A C 2.346 180.182 177.584 0.419 0.000 1.181 107 A CA 2.135 54.417 52.037 0.408 0.000 0.623 107 A CB -0.639 18.615 19.000 0.423 0.000 0.818 107 A HN 0.236 nan 8.150 nan 0.000 0.443 108 A N -0.125 122.870 122.820 0.292 0.000 1.902 108 A HA -0.174 4.146 4.320 0.000 0.000 0.217 108 A C 1.880 179.557 177.584 0.155 0.000 1.181 108 A CA 1.664 53.840 52.037 0.233 0.000 0.623 108 A CB -0.555 18.570 19.000 0.210 0.000 0.818 108 A HN 0.628 nan 8.150 nan 0.000 0.443 109 E N -0.335 119.941 120.200 0.128 0.000 2.204 109 E HA -0.055 4.295 4.350 0.000 0.000 0.195 109 E C 1.849 178.494 176.600 0.076 0.000 0.990 109 E CA 0.791 57.239 56.400 0.080 0.000 0.821 109 E CB -0.212 29.525 29.700 0.062 0.000 0.750 109 E HN 0.614 nan 8.360 nan 0.000 0.477 110 A N -0.007 122.897 122.820 0.139 0.000 2.238 110 A HA 0.284 4.604 4.320 0.000 0.000 0.208 110 A C 1.603 179.151 177.584 -0.061 0.000 1.177 110 A CA 0.761 52.869 52.037 0.118 0.000 0.804 110 A CB -0.142 19.025 19.000 0.278 0.000 0.823 110 A HN 0.323 nan 8.150 nan 0.000 0.482 111 G N -2.216 106.543 108.800 -0.068 0.000 2.163 111 G HA2 -0.197 3.763 3.960 0.000 0.000 0.213 111 G HA3 -0.197 3.763 3.960 0.000 0.000 0.213 111 G C -0.085 174.613 174.900 -0.336 0.000 0.991 111 G CA -0.057 44.901 45.100 -0.237 0.000 0.653 111 G HN 0.284 nan 8.290 nan 0.000 0.518 112 F N 0.759 120.778 119.950 0.116 0.000 2.378 112 F HA 0.545 5.072 4.527 0.000 0.000 0.325 112 F C 1.109 176.988 175.800 0.131 0.000 1.097 112 F CA -0.771 57.307 58.000 0.130 0.000 1.079 112 F CB 0.891 40.003 39.000 0.187 0.000 1.240 112 F HN -0.152 nan 8.300 nan 0.000 0.519 113 D N 0.600 121.198 120.400 0.329 0.000 2.336 113 D HA -0.028 4.612 4.640 0.000 0.000 0.229 113 D C 1.128 177.613 176.300 0.309 0.000 1.061 113 D CA 0.528 54.710 54.000 0.303 0.000 0.875 113 D CB -0.334 40.656 40.800 0.318 0.000 0.904 113 D HN 0.485 nan 8.370 nan 0.000 0.525 114 D N -0.292 120.276 120.400 0.281 0.000 2.106 114 D HA -0.153 4.487 4.640 0.000 0.000 0.191 114 D C 1.939 178.407 176.300 0.280 0.000 0.997 114 D CA 1.277 55.412 54.000 0.225 0.000 0.834 114 D CB -0.186 40.765 40.800 0.252 0.000 0.956 114 D HN 0.012 nan 8.370 nan 0.000 0.448 115 S N -0.439 115.480 115.700 0.366 0.000 2.383 115 S HA -0.101 4.369 4.470 0.000 0.000 0.227 115 S C 1.653 176.424 174.600 0.285 0.000 1.026 115 S CA 0.343 58.764 58.200 0.367 0.000 0.981 115 S CB -0.388 63.067 63.200 0.425 0.000 0.818 115 S HN 0.286 nan 8.310 nan 0.000 0.472 116 F N 2.633 122.658 119.950 0.125 0.000 2.126 116 F HA -0.109 4.418 4.527 0.000 0.000 0.299 116 F C 1.756 177.575 175.800 0.032 0.000 1.096 116 F CA 1.163 59.206 58.000 0.072 0.000 1.255 116 F CB -0.489 38.548 39.000 0.063 0.000 0.997 116 F HN 0.121 nan 8.300 nan 0.000 0.479 117 I N -1.195 119.291 120.570 -0.140 0.000 2.315 117 I HA -0.319 3.851 4.170 0.000 0.000 0.248 117 I C 2.077 178.005 176.117 -0.316 0.000 1.117 117 I CA 1.166 62.261 61.300 -0.342 0.000 1.404 117 I CB -0.766 37.100 38.000 -0.222 0.000 1.071 117 I HN 0.097 nan 8.210 nan 0.000 0.419 118 Y N 1.515 121.705 120.300 -0.183 0.000 2.165 118 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 118 Y C 2.549 178.329 175.900 -0.199 0.000 1.155 118 Y CA 1.299 59.281 58.100 -0.197 0.000 1.164 118 Y CB -0.318 38.000 38.460 -0.237 0.000 0.978 118 Y HN 0.006 nan 8.280 nan 0.000 0.513 119 K N 0.169 120.550 120.400 -0.032 0.000 2.097 119 K HA -0.131 4.189 4.320 0.000 0.000 0.205 119 K C 1.780 178.269 176.600 -0.184 0.000 1.050 119 K CA 1.066 57.306 56.287 -0.078 0.000 0.938 119 K CB -0.317 32.169 32.500 -0.024 0.000 0.718 119 K HN 0.385 nan 8.250 nan 0.000 0.442 120 E N 0.894 120.884 120.200 -0.350 0.000 2.153 120 E HA -0.101 4.249 4.350 0.000 0.000 0.194 120 E C 2.122 178.535 176.600 -0.310 0.000 0.988 120 E CA 0.553 56.718 56.400 -0.393 0.000 0.811 120 E CB -0.219 29.129 29.700 -0.587 0.000 0.746 120 E HN 0.346 nan 8.360 nan 0.000 0.466 121 I N 1.554 121.964 120.570 -0.267 0.000 2.264 121 I HA -0.261 3.909 4.170 0.000 0.000 0.248 121 I C 1.463 177.464 176.117 -0.193 0.000 1.111 121 I CA 1.199 62.357 61.300 -0.236 0.000 1.382 121 I CB -0.158 37.740 38.000 -0.170 0.000 1.060 121 I HN -0.072 nan 8.210 nan 0.000 0.418 122 D N 0.786 121.097 120.400 -0.149 0.000 2.355 122 D HA 0.027 4.667 4.640 0.000 0.000 0.218 122 D C 0.637 176.867 176.300 -0.116 0.000 1.004 122 D CA 0.552 54.483 54.000 -0.115 0.000 0.880 122 D CB 0.090 40.842 40.800 -0.080 0.000 0.911 122 D HN 0.309 nan 8.370 nan 0.000 0.528 123 K N 1.398 121.711 120.400 -0.145 0.000 2.185 123 K HA 0.272 4.592 4.320 0.000 0.000 0.271 123 K C -2.463 174.053 176.600 -0.140 0.000 1.013 123 K CA -1.666 54.546 56.287 -0.126 0.000 0.943 123 K CB 0.660 33.081 32.500 -0.131 0.000 0.998 123 K HN -0.175 nan 8.250 nan 0.000 0.468 124 P HA -0.104 nan 4.420 nan 0.000 0.264 124 P C 0.089 177.312 177.300 -0.128 0.000 1.183 124 P CA 0.285 63.329 63.100 -0.094 0.000 0.763 124 P CB 0.723 32.390 31.700 -0.055 0.000 0.807 125 A N 4.152 126.886 122.820 -0.143 0.000 1.903 125 A HA -0.284 4.036 4.320 0.000 0.000 0.219 125 A C 1.742 179.240 177.584 -0.144 0.000 1.191 125 A CA 1.883 53.811 52.037 -0.183 0.000 0.638 125 A CB -1.102 17.835 19.000 -0.105 0.000 0.823 125 A HN 0.666 nan 8.150 nan 0.000 0.451 126 E N -0.633 119.510 120.200 -0.094 0.000 2.347 126 E HA -0.104 4.246 4.350 0.000 0.000 0.196 126 E C 1.392 177.949 176.600 -0.072 0.000 1.008 126 E CA 0.875 57.208 56.400 -0.112 0.000 0.852 126 E CB -0.060 29.661 29.700 0.036 0.000 0.783 126 E HN 0.768 nan 8.360 nan 0.000 0.505 127 E N 0.512 120.677 120.200 -0.058 0.000 2.479 127 E HA 0.060 4.410 4.350 0.000 0.000 0.193 127 E C 0.208 176.784 176.600 -0.041 0.000 1.049 127 E CA -0.207 56.174 56.400 -0.031 0.000 0.870 127 E CB 0.355 30.041 29.700 -0.024 0.000 0.944 127 E HN 0.068 nan 8.360 nan 0.000 0.492 128 R N 0.485 120.936 120.500 -0.082 0.000 2.738 128 R HA 0.068 4.408 4.340 0.000 0.000 0.268 128 R C 1.243 177.546 176.300 0.005 0.000 1.062 128 R CA 0.185 56.237 56.100 -0.081 0.000 1.158 128 R CB 0.435 30.633 30.300 -0.170 0.000 1.046 128 R HN -0.037 nan 8.270 nan 0.000 0.493 129 T N 1.486 116.075 114.554 0.058 0.000 2.759 129 T HA -0.074 4.276 4.350 0.000 0.000 0.269 129 T C 0.910 175.681 174.700 0.118 0.000 1.042 129 T CA 1.099 63.280 62.100 0.135 0.000 1.140 129 T CB 0.013 69.059 68.868 0.298 0.000 0.864 129 T HN 0.374 nan 8.240 nan 0.000 0.455 130 I N 3.602 124.248 120.570 0.128 0.000 2.337 130 I HA 0.242 4.412 4.170 0.000 0.000 0.285 130 I C -2.287 173.926 176.117 0.160 0.000 1.041 130 I CA -2.622 58.759 61.300 0.135 0.000 1.199 130 I CB 1.445 39.552 38.000 0.178 0.000 1.370 130 I HN -0.037 nan 8.210 nan 0.000 0.470 131 P HA 0.073 nan 4.420 nan 0.000 0.268 131 P C -1.016 176.172 177.300 -0.187 0.000 1.204 131 P CA 0.124 63.122 63.100 -0.170 0.000 0.768 131 P CB 0.515 31.970 31.700 -0.409 0.000 0.842 132 F N 2.595 122.245 119.950 -0.501 0.000 2.375 132 F HA 0.329 4.856 4.527 0.000 0.000 0.361 132 F C 0.044 175.609 175.800 -0.391 0.000 1.117 132 F CA -0.582 57.211 58.000 -0.345 0.000 1.037 132 F CB 0.673 39.565 39.000 -0.180 0.000 1.192 132 F HN 0.190 nan 8.300 nan 0.000 0.452 133 Y N 2.332 122.698 120.300 0.110 0.000 2.335 133 Y HA 0.334 4.884 4.550 0.000 0.000 0.339 133 Y C 0.361 176.283 175.900 0.037 0.000 0.987 133 Y CA -0.867 57.267 58.100 0.057 0.000 1.140 133 Y CB 0.981 39.454 38.460 0.021 0.000 1.173 133 Y HN 0.417 nan 8.280 nan 0.000 0.486 134 Q N 3.166 123.074 119.800 0.179 0.000 2.267 134 Q HA 0.504 4.844 4.340 0.000 0.000 0.255 134 Q C -1.515 174.526 176.000 0.068 0.000 0.923 134 Q CA -0.374 55.485 55.803 0.093 0.000 0.925 134 Q CB 1.481 30.251 28.738 0.054 0.000 1.195 134 Q HN 0.615 nan 8.270 nan 0.000 0.417 135 V N 3.296 123.229 119.914 0.032 0.000 2.588 135 V HA 0.286 4.406 4.120 0.000 0.000 0.304 135 V C -0.247 175.832 176.094 -0.024 0.000 1.042 135 V CA -0.741 61.564 62.300 0.008 0.000 0.877 135 V CB 2.113 33.943 31.823 0.011 0.000 0.996 135 V HN 0.793 nan 8.190 nan 0.000 0.425 136 T N 6.864 121.398 114.554 -0.033 0.000 2.761 136 T HA 0.540 4.890 4.350 0.000 0.000 0.296 136 T C -0.288 174.408 174.700 -0.006 0.000 0.934 136 T CA 0.104 62.170 62.100 -0.058 0.000 1.091 136 T CB 0.034 68.876 68.868 -0.044 0.000 0.896 136 T HN 0.333 nan 8.240 nan 0.000 0.515 137 L N 2.996 124.236 121.223 0.027 0.000 2.362 137 L HA 0.315 4.655 4.340 0.000 0.000 0.275 137 L C 1.555 178.537 176.870 0.187 0.000 0.998 137 L CA -0.810 54.081 54.840 0.086 0.000 0.820 137 L CB 1.951 44.060 42.059 0.083 0.000 1.270 137 L HN 0.627 nan 8.230 nan 0.000 0.415 138 T N -0.450 114.179 114.554 0.126 0.000 2.803 138 T HA -0.147 4.203 4.350 0.000 0.000 0.269 138 T C 1.286 176.048 174.700 0.103 0.000 1.052 138 T CA 1.545 63.721 62.100 0.127 0.000 1.136 138 T CB -0.074 68.832 68.868 0.063 0.000 0.864 138 T HN 0.694 nan 8.240 nan 0.000 0.467 139 E N 2.077 122.325 120.200 0.079 0.000 2.403 139 E HA -0.083 4.267 4.350 0.000 0.000 0.188 139 E C 1.489 178.101 176.600 0.019 0.000 1.056 139 E CA 0.034 56.446 56.400 0.021 0.000 0.892 139 E CB -0.604 29.101 29.700 0.010 0.000 1.049 139 E HN 0.768 nan 8.360 nan 0.000 0.465 140 H N 0.803 119.893 119.070 0.033 0.000 2.489 140 H HA -0.019 4.537 4.556 0.000 0.000 0.293 140 H C 1.389 176.780 175.328 0.104 0.000 1.066 140 H CA 0.681 56.761 56.048 0.053 0.000 1.305 140 H CB -0.239 29.569 29.762 0.075 0.000 1.386 140 H HN 0.236 nan 8.280 nan 0.000 0.551 141 L N 0.477 121.486 121.223 -0.356 0.000 2.585 141 L HA 0.073 4.413 4.340 0.000 0.000 0.226 141 L C 2.298 179.160 176.870 -0.014 0.000 1.113 141 L CA 0.015 54.815 54.840 -0.067 0.000 0.876 141 L CB 0.060 42.020 42.059 -0.164 0.000 1.072 141 L HN 0.121 nan 8.230 nan 0.000 0.468 142 S N 1.011 116.663 115.700 -0.079 0.000 2.374 142 S HA -0.117 4.353 4.470 0.000 0.000 0.227 142 S C -0.520 174.015 174.600 -0.108 0.000 1.037 142 S CA 1.520 59.680 58.200 -0.065 0.000 1.024 142 S CB -0.859 62.305 63.200 -0.060 0.000 0.861 142 S HN 0.319 nan 8.310 nan 0.000 0.456 143 P HA -0.039 nan 4.420 nan 0.000 0.216 143 P C 0.905 178.023 177.300 -0.302 0.000 1.153 143 P CA 0.976 63.849 63.100 -0.377 0.000 0.848 143 P CB -0.115 31.194 31.700 -0.652 0.000 0.787 144 F N -0.451 119.523 119.950 0.039 0.000 2.234 144 F HA -0.087 4.440 4.527 0.000 0.000 0.299 144 F C 2.429 178.314 175.800 0.142 0.000 1.087 144 F CA 1.132 59.189 58.000 0.096 0.000 1.340 144 F CB -1.459 37.570 39.000 0.049 0.000 1.031 144 F HN -0.037 nan 8.300 nan 0.000 0.500 145 Q N 0.195 120.118 119.800 0.205 0.000 2.079 145 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 145 Q C 2.578 178.665 176.000 0.144 0.000 0.974 145 Q CA 1.346 57.237 55.803 0.147 0.000 0.840 145 Q CB -0.489 28.297 28.738 0.080 0.000 0.898 145 Q HN 0.413 nan 8.270 nan 0.000 0.430 146 A N 1.163 124.052 122.820 0.115 0.000 1.883 146 A HA -0.222 4.098 4.320 0.000 0.000 0.217 146 A C 1.780 179.505 177.584 0.235 0.000 1.186 146 A CA 1.238 53.350 52.037 0.125 0.000 0.624 146 A CB -1.236 17.791 19.000 0.046 0.000 0.822 146 A HN 0.712 nan 8.150 nan 0.000 0.444 147 W N 0.705 122.035 121.300 0.050 0.000 2.335 147 W HA -0.215 4.445 4.660 0.000 0.000 0.311 147 W C 2.437 179.047 176.519 0.152 0.000 1.213 147 W CA 1.968 59.378 57.345 0.108 0.000 1.274 147 W CB -0.266 29.262 29.460 0.113 0.000 1.148 147 W HN 0.418 nan 8.180 nan 0.000 0.498 148 R N 0.642 121.286 120.500 0.240 0.000 2.105 148 R HA -0.185 4.155 4.340 0.000 0.000 0.239 148 R C 1.425 177.734 176.300 0.016 0.000 1.135 148 R CA 1.914 58.060 56.100 0.078 0.000 0.967 148 R CB -0.573 29.804 30.300 0.129 0.000 0.861 148 R HN 0.090 nan 8.270 nan 0.000 0.442 149 N N -0.286 118.457 118.700 0.072 0.000 2.398 149 N HA -0.070 4.670 4.740 0.000 0.000 0.188 149 N C -0.693 174.858 175.510 0.069 0.000 1.122 149 N CA 0.232 53.314 53.050 0.053 0.000 0.866 149 N CB 0.161 38.690 38.487 0.071 0.000 0.970 149 N HN 0.082 nan 8.380 nan 0.000 0.462 150 F N 1.742 121.627 119.950 -0.109 0.000 2.368 150 F HA 0.373 4.900 4.527 0.000 0.000 0.362 150 F C 1.375 177.065 175.800 -0.184 0.000 1.137 150 F CA -1.138 56.788 58.000 -0.122 0.000 1.161 150 F CB 0.527 39.465 39.000 -0.105 0.000 1.265 150 F HN -0.030 nan 8.300 nan 0.000 0.530 151 A N 4.253 126.789 122.820 -0.474 0.000 1.908 151 A HA -0.261 4.059 4.320 0.000 0.000 0.218 151 A C 1.644 178.968 177.584 -0.432 0.000 1.181 151 A CA 1.963 53.769 52.037 -0.385 0.000 0.627 151 A CB -0.598 18.222 19.000 -0.301 0.000 0.818 151 A HN 0.765 nan 8.150 nan 0.000 0.445 152 N N 0.144 118.422 118.700 -0.702 0.000 2.362 152 N HA 0.111 4.851 4.740 0.000 0.000 0.211 152 N C -0.044 175.356 175.510 -0.183 0.000 1.170 152 N CA 0.152 52.943 53.050 -0.432 0.000 0.828 152 N CB -0.011 38.233 38.487 -0.406 0.000 1.034 152 N HN 0.692 nan 8.380 nan 0.000 0.475 153 K N 0.299 120.605 120.400 -0.157 0.000 2.380 153 K HA 0.115 4.435 4.320 0.000 0.000 0.267 153 K C -0.418 176.176 176.600 -0.011 0.000 0.990 153 K CA 0.071 56.324 56.287 -0.058 0.000 0.946 153 K CB 0.749 32.794 32.500 -0.759 0.000 0.937 153 K HN -0.094 nan 8.250 nan 0.000 0.491 154 K N 2.608 123.115 120.400 0.178 0.000 2.425 154 K HA 0.143 4.463 4.320 0.000 0.000 0.259 154 K C -0.885 175.984 176.600 0.449 0.000 0.978 154 K CA -0.470 55.967 56.287 0.251 0.000 0.883 154 K CB 1.655 34.287 32.500 0.219 0.000 1.110 154 K HN 0.589 nan 8.250 nan 0.000 0.436 155 E N 1.963 122.394 120.200 0.385 0.000 2.390 155 E HA 0.107 4.457 4.350 0.000 0.000 0.261 155 E C -0.621 176.272 176.600 0.488 0.000 1.076 155 E CA 0.120 56.788 56.400 0.448 0.000 0.905 155 E CB 0.486 30.357 29.700 0.286 0.000 0.984 155 E HN 0.429 nan 8.360 nan 0.000 0.427 156 Y N 0.000 120.510 120.300 0.349 0.000 2.660 156 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 156 Y CA 0.000 58.314 58.100 0.357 0.000 1.940 156 Y CB 0.000 38.545 38.460 0.142 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758