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 2bwj_1_F DATA FIRST_RESID 5 DATA SEQUENCE MEDLRKCKII FIIGGPGSGK GTQCEKLVEK YGFTHLSTGE LLREELASES DATA SEQUENCE ERSKLIRDIM ERGDLVPSGI VLELLKEAMV ASLGDTRGFL IDGYPREVKQ DATA SEQUENCE GEEFGRRIGD PQLVICMDCS ADTMTNRLLQ MSRSSLPVDD TTKTIAKRLE DATA SEQUENCE AYYRASIPVI AYYETKTQLH KINAEGTPED VFLQLCTAID SIFL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.290 176.300 -0.017 0.000 1.140 5 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 5 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 6 E N 1.153 121.349 120.200 -0.006 0.000 2.153 6 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 6 E C 0.871 177.480 176.600 0.014 0.000 0.988 6 E CA 2.325 58.727 56.400 0.003 0.000 0.811 6 E CB -0.529 29.173 29.700 0.004 0.000 0.746 6 E HN 0.707 nan 8.360 nan 0.000 0.466 7 D N -0.133 120.279 120.400 0.019 0.000 2.097 7 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 7 D C 2.072 178.404 176.300 0.054 0.000 0.989 7 D CA 1.820 55.841 54.000 0.035 0.000 0.827 7 D CB -0.765 40.058 40.800 0.039 0.000 0.966 7 D HN 0.515 nan 8.370 nan 0.000 0.456 8 L N 0.651 121.901 121.223 0.045 0.000 2.610 8 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 8 L C 2.249 179.142 176.870 0.038 0.000 1.149 8 L CA 0.925 55.800 54.840 0.060 0.000 0.872 8 L CB -1.113 40.941 42.059 -0.009 0.000 0.992 8 L HN 0.002 nan 8.230 nan 0.000 0.447 9 R N 0.034 120.549 120.500 0.025 0.000 2.206 9 R HA 0.105 4.445 4.340 -0.000 0.000 0.198 9 R C 1.996 178.315 176.300 0.032 0.000 0.986 9 R CA 0.810 56.923 56.100 0.021 0.000 1.029 9 R CB 0.114 30.419 30.300 0.008 0.000 0.966 9 R HN 0.582 nan 8.270 nan 0.000 0.487 10 K N 1.021 121.443 120.400 0.037 0.000 2.684 10 K HA 0.177 4.497 4.320 -0.000 0.000 0.215 10 K C 0.159 176.785 176.600 0.044 0.000 1.073 10 K CA 0.167 56.474 56.287 0.034 0.000 1.197 10 K CB -0.922 31.594 32.500 0.028 0.000 0.955 10 K HN 0.441 nan 8.250 nan 0.000 0.473 11 C N -3.398 115.941 119.300 0.065 0.000 3.236 11 C HA 0.917 5.377 4.460 -0.000 0.000 0.312 11 C C 0.189 175.221 174.990 0.070 0.000 1.374 11 C CA -0.858 58.203 59.018 0.071 0.000 1.455 11 C CB 1.103 28.906 27.740 0.104 0.000 1.834 11 C HN 0.639 nan 8.230 nan 0.000 0.460 12 K N 0.821 121.236 120.400 0.025 0.000 2.383 12 K HA 0.643 4.963 4.320 -0.000 0.000 0.286 12 K C -0.739 175.854 176.600 -0.012 0.000 1.051 12 K CA 0.129 56.392 56.287 -0.039 0.000 0.974 12 K CB -0.221 32.218 32.500 -0.102 0.000 0.968 12 K HN 0.713 nan 8.250 nan 0.000 0.475 13 I N 3.135 123.684 120.570 -0.035 0.000 2.389 13 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 13 I C -0.567 175.418 176.117 -0.219 0.000 0.999 13 I CA -0.880 60.408 61.300 -0.019 0.000 1.129 13 I CB 1.593 39.622 38.000 0.048 0.000 1.288 13 I HN 0.561 nan 8.210 nan 0.000 0.444 14 I N 6.108 126.555 120.570 -0.206 0.000 2.436 14 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 14 I C -0.841 175.275 176.117 -0.001 0.000 1.010 14 I CA -0.531 60.631 61.300 -0.230 0.000 1.098 14 I CB 1.473 39.294 38.000 -0.297 0.000 1.266 14 I HN 0.244 nan 8.210 nan 0.000 0.434 15 F N 6.490 126.336 119.950 -0.173 0.000 2.404 15 F HA 0.522 5.049 4.527 -0.000 0.000 0.345 15 F C 0.160 175.907 175.800 -0.088 0.000 1.110 15 F CA -1.246 56.664 58.000 -0.150 0.000 1.130 15 F CB 1.202 40.051 39.000 -0.252 0.000 1.129 15 F HN 0.252 nan 8.300 nan 0.000 0.500 16 I N 4.911 125.574 120.570 0.156 0.000 2.436 16 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 16 I C -1.557 174.621 176.117 0.101 0.000 1.010 16 I CA -0.493 60.869 61.300 0.104 0.000 1.098 16 I CB 1.031 39.078 38.000 0.077 0.000 1.266 16 I HN 0.252 nan 8.210 nan 0.000 0.434 17 I N 6.476 127.114 120.570 0.114 0.000 2.545 17 I HA 0.785 4.955 4.170 -0.000 0.000 0.292 17 I C 0.071 176.281 176.117 0.154 0.000 1.040 17 I CA -0.475 60.915 61.300 0.151 0.000 1.068 17 I CB 1.440 39.543 38.000 0.172 0.000 1.251 17 I HN 0.746 nan 8.210 nan 0.000 0.424 18 G N 3.243 112.107 108.800 0.105 0.000 2.596 18 G HA2 0.524 4.484 3.960 -0.000 0.000 0.296 18 G HA3 0.524 4.484 3.960 -0.000 0.000 0.296 18 G C -0.613 173.877 174.900 -0.682 0.000 1.513 18 G CA -0.486 44.520 45.100 -0.156 0.000 0.851 18 G HN 0.805 nan 8.290 nan 0.000 0.548 19 G N 0.740 108.720 108.800 -1.366 0.000 2.594 19 G HA2 0.555 4.515 3.960 -0.000 0.000 0.243 19 G HA3 0.555 4.515 3.960 -0.000 0.000 0.243 19 G C -2.073 172.516 174.900 -0.519 0.000 1.229 19 G CA -0.810 43.478 45.100 -1.354 0.000 0.843 19 G HN 0.510 nan 8.290 nan 0.000 0.578 20 P HA 0.170 nan 4.420 nan 0.000 0.271 20 P C 0.857 178.073 177.300 -0.141 0.000 1.216 20 P CA 1.110 64.106 63.100 -0.173 0.000 0.771 20 P CB 1.088 32.720 31.700 -0.113 0.000 0.864 21 G N 2.753 111.496 108.800 -0.094 0.000 2.179 21 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 21 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 21 G C 1.049 175.908 174.900 -0.069 0.000 0.977 21 G CA 0.530 45.590 45.100 -0.067 0.000 0.641 21 G HN 0.646 nan 8.290 nan 0.000 0.533 22 S N -0.358 115.281 115.700 -0.102 0.000 2.489 22 S HA 0.384 4.854 4.470 -0.000 0.000 0.228 22 S C 2.223 176.802 174.600 -0.035 0.000 0.995 22 S CA 1.488 59.641 58.200 -0.079 0.000 0.934 22 S CB 0.087 63.211 63.200 -0.127 0.000 0.771 22 S HN 2.400 nan 8.310 nan 0.000 0.522 23 G N 1.558 110.340 108.800 -0.030 0.000 2.144 23 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 23 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 23 G C 0.598 175.500 174.900 0.004 0.000 0.988 23 G CA 0.439 45.535 45.100 -0.007 0.000 0.659 23 G HN 0.615 nan 8.290 nan 0.000 0.522 24 K N 0.424 120.822 120.400 -0.004 0.000 2.097 24 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 24 K C 2.656 179.272 176.600 0.025 0.000 1.050 24 K CA 2.008 58.304 56.287 0.014 0.000 0.938 24 K CB -0.730 31.773 32.500 0.005 0.000 0.718 24 K HN 0.457 nan 8.250 nan 0.000 0.442 25 G N 0.299 109.115 108.800 0.028 0.000 2.446 25 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.217 25 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.217 25 G C 1.595 176.513 174.900 0.030 0.000 1.168 25 G CA 1.612 46.741 45.100 0.050 0.000 0.771 25 G HN 0.560 nan 8.290 nan 0.000 0.551 26 T N -1.946 112.613 114.554 0.009 0.000 2.857 26 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 26 T C 2.229 176.916 174.700 -0.023 0.000 1.048 26 T CA 1.356 63.449 62.100 -0.013 0.000 1.139 26 T CB -0.188 68.668 68.868 -0.021 0.000 0.874 26 T HN 0.152 nan 8.240 nan 0.000 0.455 27 Q N 0.479 120.287 119.800 0.012 0.000 2.124 27 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 27 Q C 2.702 178.736 176.000 0.057 0.000 0.977 27 Q CA 1.245 57.086 55.803 0.063 0.000 0.850 27 Q CB -1.159 27.646 28.738 0.112 0.000 0.901 27 Q HN 0.637 nan 8.270 nan 0.000 0.429 28 C N 0.706 119.997 119.300 -0.016 0.000 2.440 28 C HA -0.096 4.363 4.460 -0.000 0.000 0.278 28 C C 2.526 177.452 174.990 -0.108 0.000 1.295 28 C CA 0.427 59.359 59.018 -0.143 0.000 1.738 28 C CB -0.703 26.776 27.740 -0.435 0.000 1.987 28 C HN 0.567 nan 8.230 nan 0.000 0.492 29 E N 0.759 120.929 120.200 -0.050 0.000 2.085 29 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 29 E C 2.183 178.745 176.600 -0.064 0.000 0.994 29 E CA 1.285 57.669 56.400 -0.026 0.000 0.801 29 E CB -0.066 29.618 29.700 -0.026 0.000 0.743 29 E HN 0.628 nan 8.360 nan 0.000 0.453 30 K N 0.298 120.624 120.400 -0.124 0.000 2.103 30 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 30 K C 2.202 178.776 176.600 -0.042 0.000 1.052 30 K CA 0.724 56.829 56.287 -0.304 0.000 0.945 30 K CB -0.038 31.997 32.500 -0.775 0.000 0.722 30 K HN 0.115 nan 8.250 nan 0.000 0.443 31 L N 0.682 122.035 121.223 0.216 0.000 2.093 31 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 31 L C 2.343 179.311 176.870 0.163 0.000 1.085 31 L CA 0.732 55.807 54.840 0.391 0.000 0.755 31 L CB -0.441 41.886 42.059 0.448 0.000 0.904 31 L HN -0.028 nan 8.230 nan 0.000 0.435 32 V N -0.496 119.473 119.914 0.093 0.000 2.270 32 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 32 V C 2.609 178.684 176.094 -0.033 0.000 1.043 32 V CA 1.662 63.992 62.300 0.049 0.000 1.014 32 V CB -0.407 31.464 31.823 0.080 0.000 0.645 32 V HN 0.422 nan 8.190 nan 0.000 0.447 33 E N 0.221 120.392 120.200 -0.049 0.000 2.085 33 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 33 E C 2.259 178.784 176.600 -0.124 0.000 0.994 33 E CA 1.865 58.215 56.400 -0.084 0.000 0.801 33 E CB -0.066 29.569 29.700 -0.108 0.000 0.743 33 E HN 0.601 nan 8.360 nan 0.000 0.453 34 K N -0.809 119.499 120.400 -0.153 0.000 1.991 34 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 34 K C 1.961 178.305 176.600 -0.427 0.000 1.045 34 K CA 1.201 57.312 56.287 -0.293 0.000 0.937 34 K CB -0.174 32.112 32.500 -0.357 0.000 0.720 34 K HN 0.057 nan 8.250 nan 0.000 0.438 35 Y N -0.183 119.904 120.300 -0.356 0.000 2.523 35 Y HA 0.234 4.784 4.550 -0.000 0.000 0.279 35 Y C 1.224 176.773 175.900 -0.585 0.000 1.139 35 Y CA 0.529 58.234 58.100 -0.658 0.000 1.296 35 Y CB 0.537 38.092 38.460 -1.508 0.000 1.045 35 Y HN 0.446 nan 8.280 nan 0.000 0.538 36 G N 0.089 108.744 108.800 -0.242 0.000 2.198 36 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.260 36 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.260 36 G C -0.154 174.744 174.900 -0.002 0.000 1.025 36 G CA -0.245 44.794 45.100 -0.101 0.000 0.769 36 G HN 0.111 nan 8.290 nan 0.000 0.507 37 F N 0.670 120.659 119.950 0.065 0.000 2.450 37 F HA 0.429 4.956 4.527 -0.000 0.000 0.339 37 F C 1.461 177.274 175.800 0.021 0.000 1.146 37 F CA -0.336 57.669 58.000 0.009 0.000 1.267 37 F CB 0.562 39.584 39.000 0.037 0.000 1.178 37 F HN -0.053 nan 8.300 nan 0.000 0.585 38 T N 2.144 116.809 114.554 0.186 0.000 2.739 38 T HA 0.047 4.397 4.350 -0.000 0.000 0.298 38 T C -0.193 174.697 174.700 0.317 0.000 0.929 38 T CA -0.201 62.007 62.100 0.180 0.000 1.014 38 T CB -0.634 68.282 68.868 0.079 0.000 0.914 38 T HN 0.467 nan 8.240 nan 0.000 0.509 39 H N 5.034 124.212 119.070 0.180 0.000 2.782 39 H HA 0.421 4.976 4.556 -0.000 0.000 0.285 39 H C -0.693 174.715 175.328 0.134 0.000 1.093 39 H CA -0.727 55.418 56.048 0.160 0.000 1.410 39 H CB 0.310 30.152 29.762 0.133 0.000 1.439 39 H HN 0.431 nan 8.280 nan 0.000 0.469 40 L N 4.474 125.814 121.223 0.195 0.000 2.346 40 L HA 0.369 4.709 4.340 -0.000 0.000 0.274 40 L C -0.301 176.535 176.870 -0.056 0.000 1.007 40 L CA -0.725 54.124 54.840 0.015 0.000 0.818 40 L CB 2.018 44.118 42.059 0.069 0.000 1.284 40 L HN 0.607 nan 8.230 nan 0.000 0.424 41 S N -1.732 113.888 115.700 -0.133 0.000 2.564 41 S HA 0.316 4.786 4.470 -0.000 0.000 0.274 41 S C 0.578 175.115 174.600 -0.104 0.000 1.124 41 S CA -0.019 58.121 58.200 -0.100 0.000 0.869 41 S CB 1.719 64.861 63.200 -0.096 0.000 1.105 41 S HN 0.754 nan 8.310 nan 0.000 0.472 42 T N -0.378 114.120 114.554 -0.094 0.000 2.833 42 T HA 0.013 4.362 4.350 -0.000 0.000 0.269 42 T C 1.935 176.606 174.700 -0.049 0.000 1.054 42 T CA 1.576 63.625 62.100 -0.085 0.000 1.135 42 T CB -1.237 67.609 68.868 -0.037 0.000 0.869 42 T HN 0.974 nan 8.240 nan 0.000 0.466 43 G N 1.180 109.958 108.800 -0.036 0.000 2.402 43 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 43 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 43 G C 1.538 176.416 174.900 -0.037 0.000 1.162 43 G CA 0.909 45.993 45.100 -0.027 0.000 0.777 43 G HN 0.573 nan 8.290 nan 0.000 0.539 44 E N 0.459 120.625 120.200 -0.056 0.000 2.107 44 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 44 E C 2.473 179.044 176.600 -0.048 0.000 0.982 44 E CA 0.569 56.935 56.400 -0.058 0.000 0.809 44 E CB -0.403 29.242 29.700 -0.091 0.000 0.756 44 E HN 0.435 nan 8.360 nan 0.000 0.459 45 L N -0.127 121.063 121.223 -0.056 0.000 2.056 45 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 45 L C 2.488 179.336 176.870 -0.037 0.000 1.078 45 L CA 0.838 55.649 54.840 -0.049 0.000 0.749 45 L CB -0.395 41.623 42.059 -0.068 0.000 0.901 45 L HN 0.193 nan 8.230 nan 0.000 0.433 46 L N -0.617 120.585 121.223 -0.034 0.000 2.046 46 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 46 L C 2.885 179.744 176.870 -0.018 0.000 1.077 46 L CA 1.148 55.975 54.840 -0.022 0.000 0.747 46 L CB -0.509 41.539 42.059 -0.017 0.000 0.896 46 L HN 0.252 nan 8.230 nan 0.000 0.432 47 R N 0.268 120.757 120.500 -0.020 0.000 2.081 47 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 47 R C 2.187 178.479 176.300 -0.014 0.000 1.131 47 R CA 1.825 57.916 56.100 -0.015 0.000 0.960 47 R CB -0.132 30.157 30.300 -0.017 0.000 0.856 47 R HN 0.410 nan 8.270 nan 0.000 0.436 48 E N 0.035 120.225 120.200 -0.016 0.000 2.072 48 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 48 E C 1.741 178.334 176.600 -0.011 0.000 0.982 48 E CA 1.281 57.673 56.400 -0.013 0.000 0.803 48 E CB 0.065 29.757 29.700 -0.014 0.000 0.755 48 E HN 0.245 nan 8.360 nan 0.000 0.453 49 E N 0.871 121.063 120.200 -0.013 0.000 2.077 49 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 49 E C 2.072 178.667 176.600 -0.008 0.000 0.989 49 E CA 1.100 57.493 56.400 -0.011 0.000 0.800 49 E CB -0.356 29.336 29.700 -0.014 0.000 0.746 49 E HN 0.309 nan 8.360 nan 0.000 0.452 50 L N -0.232 120.986 121.223 -0.009 0.000 2.265 50 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 50 L C 2.118 178.985 176.870 -0.005 0.000 1.117 50 L CA 0.954 55.791 54.840 -0.006 0.000 0.782 50 L CB -0.332 41.724 42.059 -0.006 0.000 0.914 50 L HN 0.217 nan 8.230 nan 0.000 0.441 51 A N -0.939 121.878 122.820 -0.006 0.000 2.251 51 A HA -0.019 4.301 4.320 -0.000 0.000 0.209 51 A C 2.247 179.829 177.584 -0.003 0.000 1.187 51 A CA 0.824 52.859 52.037 -0.004 0.000 0.823 51 A CB -0.247 18.750 19.000 -0.004 0.000 0.846 51 A HN 0.439 nan 8.150 nan 0.000 0.486 52 S N -0.396 115.302 115.700 -0.004 0.000 2.528 52 S HA 0.015 4.485 4.470 -0.000 0.000 0.219 52 S C 0.648 175.247 174.600 -0.002 0.000 0.985 52 S CA 0.750 58.949 58.200 -0.003 0.000 0.914 52 S CB -0.401 62.797 63.200 -0.004 0.000 0.776 52 S HN 0.623 nan 8.310 nan 0.000 0.526 53 E N 0.894 121.092 120.200 -0.003 0.000 3.547 53 E HA -0.212 4.138 4.350 -0.000 0.000 0.300 53 E C 0.179 176.778 176.600 -0.002 0.000 0.857 53 E CA 0.628 57.027 56.400 -0.002 0.000 1.039 53 E CB -2.690 27.009 29.700 -0.002 0.000 1.524 53 E HN 0.845 nan 8.360 nan 0.000 0.457 54 S N 0.342 116.040 115.700 -0.003 0.000 2.576 54 S HA 0.078 4.548 4.470 -0.000 0.000 0.272 54 S C 1.179 175.777 174.600 -0.003 0.000 1.352 54 S CA -0.412 57.786 58.200 -0.003 0.000 1.021 54 S CB 1.403 64.601 63.200 -0.004 0.000 0.887 54 S HN 0.074 nan 8.310 nan 0.000 0.542 55 E N 1.241 121.439 120.200 -0.003 0.000 2.160 55 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 55 E C 2.067 178.665 176.600 -0.003 0.000 0.991 55 E CA 1.093 57.491 56.400 -0.002 0.000 0.810 55 E CB -0.374 29.325 29.700 -0.002 0.000 0.742 55 E HN 0.817 nan 8.360 nan 0.000 0.466 56 R N 0.752 121.249 120.500 -0.003 0.000 2.096 56 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 56 R C 2.387 178.685 176.300 -0.004 0.000 1.127 56 R CA 1.733 57.830 56.100 -0.004 0.000 0.968 56 R CB -0.166 30.131 30.300 -0.005 0.000 0.861 56 R HN 0.187 nan 8.270 nan 0.000 0.440 57 S N 0.114 115.812 115.700 -0.004 0.000 2.419 57 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 57 S C 1.708 176.306 174.600 -0.003 0.000 1.016 57 S CA 1.114 59.312 58.200 -0.004 0.000 0.974 57 S CB -0.076 63.121 63.200 -0.005 0.000 0.786 57 S HN 0.378 nan 8.310 nan 0.000 0.492 58 K N 0.268 120.666 120.400 -0.003 0.000 2.167 58 K HA 0.157 4.477 4.320 -0.000 0.000 0.203 58 K C 2.048 178.647 176.600 -0.002 0.000 1.052 58 K CA 0.910 57.196 56.287 -0.002 0.000 0.956 58 K CB -0.345 32.154 32.500 -0.002 0.000 0.735 58 K HN 0.322 nan 8.250 nan 0.000 0.451 59 L N 1.641 122.863 121.223 -0.002 0.000 1.994 59 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 59 L C 1.859 178.728 176.870 -0.001 0.000 1.071 59 L CA 1.644 56.483 54.840 -0.001 0.000 0.745 59 L CB -0.295 41.764 42.059 -0.001 0.000 0.892 59 L HN 0.108 nan 8.230 nan 0.000 0.431 60 I N -0.626 119.943 120.570 -0.002 0.000 2.208 60 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 60 I C 2.773 178.889 176.117 -0.001 0.000 1.097 60 I CA 1.572 62.871 61.300 -0.001 0.000 1.363 60 I CB -0.410 37.589 38.000 -0.003 0.000 1.051 60 I HN 0.333 nan 8.210 nan 0.000 0.413 61 R N 0.952 121.451 120.500 -0.002 0.000 2.081 61 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 61 R C 1.907 178.206 176.300 -0.001 0.000 1.131 61 R CA 1.958 58.057 56.100 -0.001 0.000 0.960 61 R CB -0.194 30.105 30.300 -0.002 0.000 0.856 61 R HN 0.282 nan 8.270 nan 0.000 0.436 62 D N 0.587 120.987 120.400 -0.001 0.000 2.116 62 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 62 D C 1.921 178.221 176.300 0.000 0.000 0.998 62 D CA 1.539 55.538 54.000 -0.000 0.000 0.836 62 D CB -0.203 40.597 40.800 -0.000 0.000 0.951 62 D HN 0.348 nan 8.370 nan 0.000 0.449 63 I N 0.202 120.772 120.570 0.000 0.000 2.202 63 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 63 I C 2.465 178.583 176.117 0.001 0.000 1.091 63 I CA 0.894 62.195 61.300 0.001 0.000 1.368 63 I CB -0.168 37.833 38.000 0.001 0.000 1.058 63 I HN -0.039 nan 8.210 nan 0.000 0.410 64 M N -0.302 119.299 119.600 0.001 0.000 2.319 64 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 64 M C 1.900 178.201 176.300 0.001 0.000 1.068 64 M CA 1.347 56.648 55.300 0.001 0.000 1.118 64 M CB -0.322 32.278 32.600 0.001 0.000 1.395 64 M HN 0.165 nan 8.290 nan 0.000 0.435 65 E N 0.335 120.535 120.200 0.000 0.000 2.338 65 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 65 E C 1.732 178.332 176.600 0.001 0.000 1.007 65 E CA 0.685 57.085 56.400 0.000 0.000 0.849 65 E CB 0.090 29.790 29.700 -0.000 0.000 0.774 65 E HN 0.472 nan 8.360 nan 0.000 0.506 66 R N -0.791 119.709 120.500 0.001 0.000 2.300 66 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 66 R C 1.188 177.489 176.300 0.001 0.000 0.920 66 R CA 0.523 56.624 56.100 0.001 0.000 1.046 66 R CB 0.570 30.870 30.300 0.001 0.000 0.984 66 R HN 0.181 nan 8.270 nan 0.000 0.493 67 G N 1.772 110.573 108.800 0.001 0.000 2.153 67 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 67 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 67 G C -0.296 174.605 174.900 0.002 0.000 0.994 67 G CA 0.288 45.389 45.100 0.002 0.000 0.698 67 G HN 0.267 nan 8.290 nan 0.000 0.521 68 D N -0.677 119.724 120.400 0.002 0.000 2.383 68 D HA 0.447 5.087 4.640 -0.000 0.000 0.248 68 D C 0.757 177.059 176.300 0.003 0.000 1.170 68 D CA -0.585 53.416 54.000 0.002 0.000 0.977 68 D CB 1.102 41.903 40.800 0.002 0.000 1.120 68 D HN 0.183 nan 8.370 nan 0.000 0.481 69 L N 1.448 122.673 121.223 0.003 0.000 2.418 69 L HA 0.104 4.444 4.340 -0.000 0.000 0.274 69 L C -0.676 176.198 176.870 0.006 0.000 1.135 69 L CA -0.116 54.727 54.840 0.005 0.000 0.870 69 L CB 0.560 42.621 42.059 0.004 0.000 1.154 69 L HN 0.032 nan 8.230 nan 0.000 0.462 70 V N 8.375 128.294 119.914 0.009 0.000 2.427 70 V HA 0.245 4.365 4.120 -0.000 0.000 0.268 70 V C -1.716 174.386 176.094 0.014 0.000 1.046 70 V CA -1.347 60.959 62.300 0.009 0.000 0.970 70 V CB 0.376 32.204 31.823 0.010 0.000 1.001 70 V HN 0.782 nan 8.190 nan 0.000 0.476 71 P HA 0.040 nan 4.420 nan 0.000 0.264 71 P C 1.020 178.335 177.300 0.025 0.000 1.183 71 P CA 0.163 63.272 63.100 0.015 0.000 0.763 71 P CB 0.525 32.231 31.700 0.011 0.000 0.807 72 S N 1.940 117.660 115.700 0.033 0.000 2.400 72 S HA -0.156 4.313 4.470 -0.000 0.000 0.232 72 S C 2.156 176.793 174.600 0.062 0.000 1.025 72 S CA 1.260 59.495 58.200 0.058 0.000 0.993 72 S CB -1.541 61.692 63.200 0.055 0.000 0.808 72 S HN 0.580 nan 8.310 nan 0.000 0.478 73 G N 1.847 110.671 108.800 0.040 0.000 2.440 73 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 73 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 73 G C 1.255 176.167 174.900 0.020 0.000 1.154 73 G CA 1.070 46.188 45.100 0.031 0.000 0.767 73 G HN 0.505 nan 8.290 nan 0.000 0.552 74 I N 0.624 121.203 120.570 0.015 0.000 2.179 74 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 74 I C 2.911 179.028 176.117 0.000 0.000 1.088 74 I CA 0.458 61.761 61.300 0.005 0.000 1.357 74 I CB -0.743 37.260 38.000 0.004 0.000 1.051 74 I HN 0.028 nan 8.210 nan 0.000 0.409 75 V N 0.165 120.086 119.914 0.011 0.000 2.332 75 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 75 V C 2.406 178.484 176.094 -0.026 0.000 1.055 75 V CA 1.633 63.931 62.300 -0.004 0.000 1.038 75 V CB -0.628 31.215 31.823 0.032 0.000 0.651 75 V HN 0.375 nan 8.190 nan 0.000 0.450 76 L N -0.220 121.015 121.223 0.020 0.000 2.093 76 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 76 L C 2.414 179.270 176.870 -0.024 0.000 1.085 76 L CA 1.830 56.684 54.840 0.023 0.000 0.755 76 L CB -0.730 41.384 42.059 0.090 0.000 0.904 76 L HN 0.227 nan 8.230 nan 0.000 0.435 77 E N -0.192 119.995 120.200 -0.022 0.000 2.077 77 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 77 E C 2.259 178.832 176.600 -0.046 0.000 0.989 77 E CA 1.510 57.889 56.400 -0.034 0.000 0.800 77 E CB -0.354 29.332 29.700 -0.023 0.000 0.746 77 E HN 0.528 nan 8.360 nan 0.000 0.452 78 L N 0.171 121.367 121.223 -0.045 0.000 2.042 78 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 78 L C 2.578 179.405 176.870 -0.071 0.000 1.076 78 L CA 0.647 55.456 54.840 -0.051 0.000 0.749 78 L CB -0.498 41.532 42.059 -0.049 0.000 0.893 78 L HN 0.163 nan 8.230 nan 0.000 0.432 79 L N 0.305 121.470 121.223 -0.096 0.000 2.017 79 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 79 L C 2.585 179.382 176.870 -0.122 0.000 1.073 79 L CA 1.815 56.584 54.840 -0.118 0.000 0.745 79 L CB -0.634 41.337 42.059 -0.147 0.000 0.894 79 L HN 0.142 nan 8.230 nan 0.000 0.432 80 K N -0.549 119.780 120.400 -0.119 0.000 2.032 80 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 80 K C 1.959 178.494 176.600 -0.107 0.000 1.048 80 K CA 1.946 58.148 56.287 -0.141 0.000 0.927 80 K CB -0.101 32.326 32.500 -0.121 0.000 0.712 80 K HN 0.462 nan 8.250 nan 0.000 0.441 81 E N -0.234 119.923 120.200 -0.071 0.000 2.106 81 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 81 E C 1.932 178.515 176.600 -0.029 0.000 0.984 81 E CA 0.968 57.342 56.400 -0.042 0.000 0.806 81 E CB -0.083 29.599 29.700 -0.030 0.000 0.750 81 E HN 0.423 nan 8.360 nan 0.000 0.458 82 A N 0.895 123.693 122.820 -0.037 0.000 1.902 82 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 82 A C 2.130 179.728 177.584 0.024 0.000 1.181 82 A CA 1.352 53.388 52.037 -0.002 0.000 0.623 82 A CB -0.375 18.619 19.000 -0.010 0.000 0.818 82 A HN 0.136 nan 8.150 nan 0.000 0.443 83 M N -0.968 118.571 119.600 -0.102 0.000 2.156 83 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 83 M C 2.084 178.380 176.300 -0.006 0.000 1.067 83 M CA 1.120 56.274 55.300 -0.244 0.000 1.131 83 M CB -0.354 31.853 32.600 -0.655 0.000 1.368 83 M HN 0.223 nan 8.290 nan 0.000 0.416 84 V N 0.579 120.474 119.914 -0.032 0.000 2.332 84 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 84 V C 2.585 178.715 176.094 0.059 0.000 1.055 84 V CA 2.064 64.373 62.300 0.015 0.000 1.038 84 V CB -1.131 30.685 31.823 -0.012 0.000 0.651 84 V HN 0.526 nan 8.190 nan 0.000 0.450 85 A N -1.493 121.362 122.820 0.058 0.000 2.014 85 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 85 A C 2.382 180.026 177.584 0.099 0.000 1.163 85 A CA 1.864 53.940 52.037 0.065 0.000 0.652 85 A CB -0.348 18.681 19.000 0.049 0.000 0.808 85 A HN 0.449 nan 8.150 nan 0.000 0.449 86 S N -1.040 114.760 115.700 0.166 0.000 2.556 86 S HA 0.339 4.809 4.470 -0.000 0.000 0.216 86 S C 0.560 175.276 174.600 0.194 0.000 0.970 86 S CA -0.479 57.838 58.200 0.194 0.000 0.912 86 S CB -0.464 62.917 63.200 0.303 0.000 0.790 86 S HN 0.439 nan 8.310 nan 0.000 0.504 87 L N 0.971 122.326 121.223 0.220 0.000 2.483 87 L HA 0.302 4.642 4.340 -0.000 0.000 0.276 87 L C 1.649 178.573 176.870 0.090 0.000 1.213 87 L CA 0.956 55.900 54.840 0.174 0.000 0.843 87 L CB 0.442 42.594 42.059 0.155 0.000 1.107 87 L HN 0.484 nan 8.230 nan 0.000 0.487 88 G N 2.446 111.284 108.800 0.064 0.000 4.165 88 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.211 88 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.211 88 G C 0.470 175.384 174.900 0.025 0.000 1.469 88 G CA 0.334 45.458 45.100 0.040 0.000 0.964 88 G HN 0.828 nan 8.290 nan 0.000 0.613 89 D N 1.223 121.638 120.400 0.024 0.000 2.319 89 D HA 0.406 5.046 4.640 -0.000 0.000 0.230 89 D C 0.833 177.126 176.300 -0.013 0.000 1.094 89 D CA 1.103 55.110 54.000 0.011 0.000 0.856 89 D CB 0.320 41.132 40.800 0.019 0.000 0.915 89 D HN 0.499 nan 8.370 nan 0.000 0.517 90 T N -0.292 114.236 114.554 -0.044 0.000 2.907 90 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 90 T C 0.943 175.585 174.700 -0.098 0.000 1.004 90 T CA -0.788 61.226 62.100 -0.142 0.000 1.063 90 T CB 0.974 69.587 68.868 -0.425 0.000 0.992 90 T HN -0.035 nan 8.240 nan 0.000 0.483 91 R N 2.064 122.529 120.500 -0.059 0.000 2.312 91 R HA 0.343 4.683 4.340 -0.000 0.000 0.205 91 R C 0.972 177.329 176.300 0.095 0.000 0.904 91 R CA 0.128 56.256 56.100 0.047 0.000 1.052 91 R CB 0.268 30.624 30.300 0.093 0.000 1.014 91 R HN 0.828 nan 8.270 nan 0.000 0.503 92 G N 0.743 109.460 108.800 -0.138 0.000 2.333 92 G HA2 0.118 4.078 3.960 -0.000 0.000 0.330 92 G HA3 0.118 4.078 3.960 -0.000 0.000 0.330 92 G C -1.674 172.912 174.900 -0.522 0.000 1.465 92 G CA -1.061 43.862 45.100 -0.294 0.000 0.996 92 G HN -0.012 nan 8.290 nan 0.000 0.655 93 F N -0.144 119.726 119.950 -0.133 0.000 2.436 93 F HA 0.675 5.202 4.527 -0.000 0.000 0.340 93 F C 0.281 175.971 175.800 -0.184 0.000 1.113 93 F CA -0.925 57.039 58.000 -0.059 0.000 1.022 93 F CB 2.080 41.107 39.000 0.045 0.000 1.128 93 F HN 0.389 nan 8.300 nan 0.000 0.466 94 L N 5.749 127.030 121.223 0.097 0.000 2.301 94 L HA 0.559 4.898 4.340 -0.000 0.000 0.278 94 L C -0.889 176.125 176.870 0.240 0.000 1.022 94 L CA -0.214 54.664 54.840 0.063 0.000 0.854 94 L CB 0.103 42.213 42.059 0.084 0.000 1.226 94 L HN 0.461 nan 8.230 nan 0.000 0.429 95 I N 4.020 124.727 120.570 0.228 0.000 2.321 95 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 95 I C -0.595 175.610 176.117 0.147 0.000 0.998 95 I CA -0.400 61.017 61.300 0.196 0.000 1.227 95 I CB 1.453 39.556 38.000 0.172 0.000 1.368 95 I HN 0.517 nan 8.210 nan 0.000 0.466 96 D N 5.400 125.888 120.400 0.147 0.000 2.440 96 D HA 0.450 5.089 4.640 -0.000 0.000 0.239 96 D C 0.618 176.978 176.300 0.100 0.000 1.084 96 D CA -0.123 53.976 54.000 0.165 0.000 0.843 96 D CB 1.363 42.376 40.800 0.354 0.000 1.097 96 D HN 0.774 nan 8.370 nan 0.000 0.531 97 G N 2.984 111.828 108.800 0.074 0.000 2.149 97 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 97 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 97 G C -0.499 174.431 174.900 0.049 0.000 1.018 97 G CA 0.395 45.535 45.100 0.067 0.000 0.728 97 G HN 0.569 nan 8.290 nan 0.000 0.508 98 Y N 0.459 120.627 120.300 -0.219 0.000 2.479 98 Y HA 0.612 5.162 4.550 -0.000 0.000 0.338 98 Y C -2.587 172.891 175.900 -0.703 0.000 1.055 98 Y CA -1.829 56.056 58.100 -0.359 0.000 1.023 98 Y CB 2.591 40.834 38.460 -0.362 0.000 1.287 98 Y HN 0.080 nan 8.280 nan 0.000 0.447 99 P HA 0.363 nan 4.420 nan 0.000 0.278 99 P C -0.617 176.380 177.300 -0.505 0.000 1.266 99 P CA -0.358 62.010 63.100 -1.220 0.000 0.807 99 P CB 1.459 32.570 31.700 -0.981 0.000 1.094 100 R N -0.348 119.914 120.500 -0.396 0.000 2.437 100 R HA 0.190 4.530 4.340 -0.000 0.000 0.257 100 R C 0.602 176.802 176.300 -0.167 0.000 0.927 100 R CA 0.258 56.242 56.100 -0.194 0.000 1.078 100 R CB 0.638 30.870 30.300 -0.114 0.000 1.161 100 R HN 0.661 nan 8.270 nan 0.000 0.529 101 E N -1.183 118.890 120.200 -0.212 0.000 2.390 101 E HA 0.187 4.537 4.350 -0.000 0.000 0.277 101 E C 0.141 176.598 176.600 -0.239 0.000 0.939 101 E CA -0.670 55.622 56.400 -0.181 0.000 0.769 101 E CB 1.468 31.083 29.700 -0.140 0.000 1.251 101 E HN -0.303 nan 8.360 nan 0.000 0.450 102 V N 1.342 121.093 119.914 -0.272 0.000 2.407 102 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 102 V C 2.590 178.436 176.094 -0.413 0.000 1.055 102 V CA 2.637 64.655 62.300 -0.471 0.000 1.049 102 V CB -1.002 30.518 31.823 -0.506 0.000 0.662 102 V HN 0.765 nan 8.190 nan 0.000 0.455 103 K N -0.556 119.696 120.400 -0.248 0.000 2.209 103 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 103 K C 1.820 178.354 176.600 -0.109 0.000 1.048 103 K CA 1.532 57.722 56.287 -0.161 0.000 0.940 103 K CB -0.761 31.678 32.500 -0.102 0.000 0.729 103 K HN 0.694 nan 8.250 nan 0.000 0.451 104 Q N 0.069 119.788 119.800 -0.136 0.000 2.083 104 Q HA 0.106 4.446 4.340 -0.000 0.000 0.198 104 Q C 2.572 178.558 176.000 -0.023 0.000 0.969 104 Q CA 1.506 57.251 55.803 -0.098 0.000 0.838 104 Q CB -0.484 28.074 28.738 -0.300 0.000 0.900 104 Q HN 0.721 nan 8.270 nan 0.000 0.436 105 G N 0.716 109.465 108.800 -0.086 0.000 2.408 105 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 105 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 105 G C 1.042 176.079 174.900 0.228 0.000 1.150 105 G CA 0.620 45.812 45.100 0.153 0.000 0.776 105 G HN 0.296 nan 8.290 nan 0.000 0.542 106 E N 0.004 120.208 120.200 0.008 0.000 2.051 106 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 106 E C 2.362 179.044 176.600 0.136 0.000 0.991 106 E CA 1.118 57.559 56.400 0.069 0.000 0.799 106 E CB -0.062 29.613 29.700 -0.042 0.000 0.748 106 E HN 0.383 nan 8.360 nan 0.000 0.449 107 E N 0.448 120.716 120.200 0.113 0.000 2.110 107 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 107 E C 1.613 178.325 176.600 0.186 0.000 0.988 107 E CA 0.852 57.325 56.400 0.121 0.000 0.804 107 E CB -0.248 29.510 29.700 0.096 0.000 0.745 107 E HN 0.240 nan 8.360 nan 0.000 0.458 108 F N -0.098 119.942 119.950 0.150 0.000 2.102 108 F HA -0.062 4.464 4.527 -0.000 0.000 0.298 108 F C 2.044 177.954 175.800 0.183 0.000 1.105 108 F CA 1.926 60.050 58.000 0.208 0.000 1.239 108 F CB -0.537 38.677 39.000 0.356 0.000 0.991 108 F HN 0.128 nan 8.300 nan 0.000 0.474 109 G N -0.066 108.999 108.800 0.442 0.000 2.432 109 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 109 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 109 G C 1.785 176.751 174.900 0.110 0.000 1.135 109 G CA 0.677 45.952 45.100 0.292 0.000 0.767 109 G HN 0.345 nan 8.290 nan 0.000 0.550 110 R N 0.061 120.615 120.500 0.090 0.000 2.062 110 R HA 0.089 4.429 4.340 -0.000 0.000 0.229 110 R C 2.572 178.863 176.300 -0.014 0.000 1.128 110 R CA 0.779 56.904 56.100 0.040 0.000 0.960 110 R CB -0.105 30.224 30.300 0.048 0.000 0.855 110 R HN 0.229 nan 8.270 nan 0.000 0.432 111 R N -0.942 119.527 120.500 -0.052 0.000 2.237 111 R HA 0.197 4.537 4.340 -0.000 0.000 0.195 111 R C 1.688 177.871 176.300 -0.195 0.000 0.956 111 R CA 0.530 56.571 56.100 -0.099 0.000 1.029 111 R CB 0.454 30.706 30.300 -0.079 0.000 0.972 111 R HN 0.280 nan 8.270 nan 0.000 0.493 112 I N -1.449 118.915 120.570 -0.343 0.000 3.674 112 I HA 0.280 4.450 4.170 -0.000 0.000 0.248 112 I C 0.857 176.773 176.117 -0.335 0.000 1.134 112 I CA 0.187 61.193 61.300 -0.490 0.000 1.519 112 I CB 0.954 38.317 38.000 -1.062 0.000 1.598 112 I HN 0.128 nan 8.210 nan 0.000 0.442 113 G N 0.084 108.689 108.800 -0.324 0.000 2.349 113 G HA2 0.252 4.212 3.960 -0.000 0.000 0.294 113 G HA3 0.252 4.212 3.960 -0.000 0.000 0.294 113 G C -2.312 172.698 174.900 0.184 0.000 1.380 113 G CA -0.588 44.491 45.100 -0.036 0.000 0.811 113 G HN -0.043 nan 8.290 nan 0.000 0.519 114 D N 1.328 121.820 120.400 0.154 0.000 2.163 114 D HA 0.509 5.149 4.640 -0.000 0.000 0.248 114 D C -2.174 174.127 176.300 0.001 0.000 1.035 114 D CA -0.855 53.237 54.000 0.153 0.000 0.872 114 D CB 2.388 43.249 40.800 0.102 0.000 1.183 114 D HN 0.185 nan 8.370 nan 0.000 0.445 115 P HA 0.157 nan 4.420 nan 0.000 0.279 115 P C -0.117 177.005 177.300 -0.295 0.000 1.239 115 P CA -0.220 62.574 63.100 -0.511 0.000 0.789 115 P CB 1.408 32.323 31.700 -1.308 0.000 0.933 116 Q N 0.792 120.451 119.800 -0.235 0.000 2.354 116 Q HA 0.211 4.551 4.340 -0.000 0.000 0.203 116 Q C 0.121 176.026 176.000 -0.157 0.000 0.933 116 Q CA 0.829 56.541 55.803 -0.150 0.000 0.901 116 Q CB -0.009 28.661 28.738 -0.113 0.000 1.007 116 Q HN 0.321 nan 8.270 nan 0.000 0.495 117 L N -0.594 120.495 121.223 -0.225 0.000 2.482 117 L HA 0.526 4.866 4.340 -0.000 0.000 0.263 117 L C -1.716 175.027 176.870 -0.213 0.000 0.957 117 L CA -0.908 53.826 54.840 -0.176 0.000 0.836 117 L CB 2.336 44.289 42.059 -0.176 0.000 1.324 117 L HN -0.274 nan 8.230 nan 0.000 0.406 118 V N 6.092 125.937 119.914 -0.115 0.000 2.378 118 V HA 0.500 4.620 4.120 -0.000 0.000 0.288 118 V C -0.009 176.110 176.094 0.042 0.000 1.016 118 V CA -0.386 61.881 62.300 -0.054 0.000 0.840 118 V CB 1.402 33.187 31.823 -0.063 0.000 0.994 118 V HN 0.589 nan 8.190 nan 0.000 0.431 119 I N 4.368 124.968 120.570 0.050 0.000 2.315 119 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 119 I C -0.319 175.860 176.117 0.104 0.000 1.006 119 I CA -0.067 61.279 61.300 0.077 0.000 1.265 119 I CB 1.144 39.173 38.000 0.049 0.000 1.387 119 I HN 0.543 nan 8.210 nan 0.000 0.475 120 C N 7.102 126.474 119.300 0.121 0.000 2.281 120 C HA 0.480 4.940 4.460 -0.000 0.000 0.323 120 C C 0.313 175.378 174.990 0.125 0.000 1.270 120 C CA -0.900 58.201 59.018 0.139 0.000 1.559 120 C CB 0.255 28.083 27.740 0.147 0.000 2.239 120 C HN 0.675 nan 8.230 nan 0.000 0.488 121 M N 2.822 122.491 119.600 0.115 0.000 2.151 121 M HA 0.171 4.651 4.480 -0.000 0.000 0.349 121 M C -0.529 175.823 176.300 0.086 0.000 1.284 121 M CA 0.295 55.644 55.300 0.080 0.000 1.173 121 M CB -0.147 32.479 32.600 0.043 0.000 1.469 121 M HN 0.676 nan 8.290 nan 0.000 0.439 122 D N 1.958 122.418 120.400 0.099 0.000 2.308 122 D HA 0.335 4.975 4.640 -0.000 0.000 0.251 122 D C -1.118 175.231 176.300 0.082 0.000 1.127 122 D CA 0.438 54.506 54.000 0.113 0.000 0.876 122 D CB 0.982 41.847 40.800 0.108 0.000 1.176 122 D HN 0.529 nan 8.370 nan 0.000 0.446 123 C N 2.462 121.819 119.300 0.094 0.000 3.082 123 C HA 0.555 5.015 4.460 -0.000 0.000 0.324 123 C C -0.254 174.800 174.990 0.106 0.000 1.210 123 C CA -0.632 58.427 59.018 0.069 0.000 1.366 123 C CB 0.668 28.419 27.740 0.018 0.000 1.756 123 C HN 0.753 nan 8.230 nan 0.000 0.485 124 S N 3.280 119.032 115.700 0.087 0.000 2.593 124 S HA 0.489 4.959 4.470 -0.000 0.000 0.269 124 S C 1.082 175.750 174.600 0.113 0.000 1.334 124 S CA 0.308 58.569 58.200 0.102 0.000 1.015 124 S CB 1.417 64.658 63.200 0.068 0.000 0.912 124 S HN 1.580 nan 8.310 nan 0.000 0.541 125 A N 1.605 124.518 122.820 0.155 0.000 1.902 125 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 125 A C 1.784 179.418 177.584 0.083 0.000 1.181 125 A CA 1.691 53.819 52.037 0.153 0.000 0.623 125 A CB -1.089 18.030 19.000 0.199 0.000 0.818 125 A HN 0.887 nan 8.150 nan 0.000 0.443 126 D N -0.523 119.917 120.400 0.067 0.000 2.123 126 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 126 D C 1.976 178.296 176.300 0.033 0.000 0.992 126 D CA 1.887 55.913 54.000 0.044 0.000 0.833 126 D CB -0.654 40.168 40.800 0.037 0.000 0.954 126 D HN 0.413 nan 8.370 nan 0.000 0.455 127 T N 0.632 115.207 114.554 0.034 0.000 2.770 127 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 127 T C 2.158 176.865 174.700 0.012 0.000 1.039 127 T CA 0.712 62.825 62.100 0.023 0.000 1.142 127 T CB -0.099 68.784 68.868 0.024 0.000 0.868 127 T HN 0.108 nan 8.240 nan 0.000 0.435 128 M N 0.997 120.603 119.600 0.010 0.000 2.108 128 M HA -0.130 4.349 4.480 -0.000 0.000 0.261 128 M C 2.572 178.867 176.300 -0.009 0.000 1.066 128 M CA 1.506 56.797 55.300 -0.015 0.000 1.107 128 M CB -0.880 31.698 32.600 -0.036 0.000 1.356 128 M HN 0.236 nan 8.290 nan 0.000 0.406 129 T N 0.408 114.966 114.554 0.008 0.000 2.708 129 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 129 T C 1.661 176.365 174.700 0.007 0.000 1.037 129 T CA 1.657 63.762 62.100 0.010 0.000 1.146 129 T CB -0.611 68.271 68.868 0.023 0.000 0.865 129 T HN 0.452 nan 8.240 nan 0.000 0.435 130 N N 1.104 119.810 118.700 0.009 0.000 2.104 130 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 130 N C 2.009 177.521 175.510 0.002 0.000 1.024 130 N CA 1.187 54.241 53.050 0.007 0.000 0.853 130 N CB -0.073 38.420 38.487 0.010 0.000 1.008 130 N HN 0.378 nan 8.380 nan 0.000 0.424 131 R N 0.231 120.731 120.500 -0.001 0.000 2.075 131 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 131 R C 2.488 178.783 176.300 -0.008 0.000 1.126 131 R CA 0.891 56.988 56.100 -0.005 0.000 0.963 131 R CB -0.229 30.066 30.300 -0.010 0.000 0.858 131 R HN 0.263 nan 8.270 nan 0.000 0.435 132 L N 0.535 121.751 121.223 -0.011 0.000 2.093 132 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 132 L C 2.296 179.163 176.870 -0.006 0.000 1.085 132 L CA 1.041 55.874 54.840 -0.012 0.000 0.755 132 L CB -0.327 41.722 42.059 -0.016 0.000 0.904 132 L HN 0.218 nan 8.230 nan 0.000 0.435 133 L N -0.786 120.436 121.223 -0.002 0.000 2.083 133 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 133 L C 2.648 179.518 176.870 -0.000 0.000 1.083 133 L CA 1.224 56.064 54.840 0.000 0.000 0.752 133 L CB -0.451 41.610 42.059 0.003 0.000 0.899 133 L HN 0.352 nan 8.230 nan 0.000 0.433 134 Q N -0.807 118.992 119.800 -0.001 0.000 2.291 134 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 134 Q C 1.659 177.657 176.000 -0.003 0.000 0.976 134 Q CA 1.005 56.807 55.803 -0.001 0.000 0.875 134 Q CB 0.019 28.757 28.738 -0.001 0.000 0.927 134 Q HN 0.468 nan 8.270 nan 0.000 0.450 135 M N -0.349 119.248 119.600 -0.004 0.000 2.428 135 M HA 0.146 4.626 4.480 -0.000 0.000 0.239 135 M C 0.527 176.825 176.300 -0.004 0.000 1.121 135 M CA 0.086 55.383 55.300 -0.004 0.000 1.019 135 M CB 0.165 32.761 32.600 -0.006 0.000 1.485 135 M HN -0.134 nan 8.290 nan 0.000 0.484 136 S N 1.303 117.002 115.700 -0.003 0.000 2.564 136 S HA 0.253 4.723 4.470 -0.000 0.000 0.278 136 S C 0.982 175.581 174.600 -0.001 0.000 1.333 136 S CA -0.032 58.167 58.200 -0.002 0.000 1.048 136 S CB 0.715 63.914 63.200 -0.001 0.000 0.900 136 S HN 0.426 nan 8.310 nan 0.000 0.505 137 R N 2.049 122.549 120.500 -0.001 0.000 2.652 137 R HA 0.175 4.515 4.340 -0.000 0.000 0.372 137 R C 0.042 176.342 176.300 0.000 0.000 1.104 137 R CA -0.170 55.930 56.100 -0.001 0.000 1.072 137 R CB 0.631 30.930 30.300 -0.001 0.000 1.367 137 R HN 0.519 nan 8.270 nan 0.000 0.577 138 S N -0.017 115.683 115.700 0.001 0.000 2.549 138 S HA 0.073 4.543 4.470 -0.000 0.000 0.283 138 S C 0.892 175.493 174.600 0.002 0.000 1.320 138 S CA -0.095 58.106 58.200 0.001 0.000 1.058 138 S CB 1.035 64.236 63.200 0.002 0.000 0.882 138 S HN 0.210 nan 8.310 nan 0.000 0.498 139 S N 3.990 119.691 115.700 0.002 0.000 2.572 139 S HA 0.330 4.799 4.470 -0.000 0.000 0.228 139 S C 0.080 174.681 174.600 0.002 0.000 0.963 139 S CA -0.374 57.827 58.200 0.002 0.000 0.939 139 S CB -0.267 62.934 63.200 0.002 0.000 0.804 139 S HN 0.600 nan 8.310 nan 0.000 0.480 140 L N 1.775 123.000 121.223 0.003 0.000 2.334 140 L HA 0.505 4.845 4.340 -0.000 0.000 0.270 140 L C -2.406 174.466 176.870 0.004 0.000 1.018 140 L CA -2.723 52.119 54.840 0.003 0.000 0.811 140 L CB 0.357 42.418 42.059 0.004 0.000 1.271 140 L HN -0.125 nan 8.230 nan 0.000 0.443 141 P HA -0.077 nan 4.420 nan 0.000 0.267 141 P C 0.706 178.009 177.300 0.005 0.000 1.201 141 P CA -0.050 63.053 63.100 0.005 0.000 0.775 141 P CB 0.723 32.426 31.700 0.005 0.000 0.854 142 V N 1.479 121.396 119.914 0.006 0.000 2.490 142 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 142 V C 1.361 177.460 176.094 0.008 0.000 1.061 142 V CA 2.222 64.526 62.300 0.006 0.000 1.064 142 V CB -0.820 31.006 31.823 0.006 0.000 0.670 142 V HN 0.457 nan 8.190 nan 0.000 0.461 143 D N 0.221 120.626 120.400 0.008 0.000 2.097 143 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 143 D C 1.867 178.173 176.300 0.010 0.000 0.989 143 D CA 1.766 55.771 54.000 0.009 0.000 0.827 143 D CB -0.394 40.411 40.800 0.009 0.000 0.966 143 D HN 0.541 nan 8.370 nan 0.000 0.456 144 D N -0.305 120.100 120.400 0.008 0.000 2.117 144 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 144 D C 1.997 178.302 176.300 0.009 0.000 0.987 144 D CA 1.163 55.167 54.000 0.008 0.000 0.829 144 D CB -0.773 40.031 40.800 0.007 0.000 0.961 144 D HN 0.145 nan 8.370 nan 0.000 0.460 145 T N 0.158 114.717 114.554 0.008 0.000 2.720 145 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 145 T C 1.984 176.689 174.700 0.009 0.000 1.037 145 T CA 1.735 63.839 62.100 0.007 0.000 1.144 145 T CB -0.540 68.331 68.868 0.005 0.000 0.864 145 T HN 0.169 nan 8.240 nan 0.000 0.444 146 T N 1.726 116.286 114.554 0.011 0.000 2.867 146 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 146 T C 1.968 176.679 174.700 0.018 0.000 1.057 146 T CA 0.921 63.029 62.100 0.014 0.000 1.136 146 T CB -0.131 68.746 68.868 0.015 0.000 0.874 146 T HN 0.423 nan 8.240 nan 0.000 0.466 147 K N 0.583 120.993 120.400 0.017 0.000 2.148 147 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 147 K C 2.430 179.041 176.600 0.019 0.000 1.050 147 K CA 1.224 57.522 56.287 0.019 0.000 0.942 147 K CB -0.124 32.386 32.500 0.017 0.000 0.724 147 K HN 0.229 nan 8.250 nan 0.000 0.446 148 T N 1.349 115.911 114.554 0.014 0.000 2.857 148 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 148 T C 1.852 176.558 174.700 0.011 0.000 1.048 148 T CA 0.781 62.888 62.100 0.012 0.000 1.139 148 T CB -0.093 68.780 68.868 0.008 0.000 0.874 148 T HN 0.098 nan 8.240 nan 0.000 0.455 149 I N 1.629 122.205 120.570 0.010 0.000 2.163 149 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 149 I C 2.909 179.035 176.117 0.014 0.000 1.085 149 I CA 1.182 62.486 61.300 0.007 0.000 1.347 149 I CB -0.461 37.543 38.000 0.006 0.000 1.044 149 I HN 0.188 nan 8.210 nan 0.000 0.408 150 A N 0.588 123.425 122.820 0.028 0.000 1.940 150 A HA -0.263 4.056 4.320 -0.000 0.000 0.219 150 A C 2.300 179.914 177.584 0.049 0.000 1.176 150 A CA 1.809 53.875 52.037 0.048 0.000 0.631 150 A CB -0.508 18.523 19.000 0.052 0.000 0.814 150 A HN 0.357 nan 8.150 nan 0.000 0.446 151 K N -0.788 119.632 120.400 0.034 0.000 2.097 151 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 151 K C 2.289 178.902 176.600 0.023 0.000 1.049 151 K CA 1.449 57.755 56.287 0.031 0.000 0.933 151 K CB -0.161 32.352 32.500 0.022 0.000 0.717 151 K HN 0.436 nan 8.250 nan 0.000 0.442 152 R N 0.567 121.073 120.500 0.010 0.000 2.090 152 R HA -0.010 4.330 4.340 -0.000 0.000 0.228 152 R C 2.321 178.608 176.300 -0.020 0.000 1.110 152 R CA 0.861 56.959 56.100 -0.003 0.000 0.973 152 R CB -0.236 30.055 30.300 -0.015 0.000 0.869 152 R HN 0.147 nan 8.270 nan 0.000 0.440 153 L N 0.615 121.816 121.223 -0.037 0.000 2.017 153 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 153 L C 2.172 178.948 176.870 -0.156 0.000 1.073 153 L CA 1.525 56.283 54.840 -0.137 0.000 0.745 153 L CB -0.538 41.492 42.059 -0.049 0.000 0.894 153 L HN 0.225 nan 8.230 nan 0.000 0.432 154 E N 0.366 120.603 120.200 0.061 0.000 2.097 154 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 154 E C 2.282 178.931 176.600 0.083 0.000 1.000 154 E CA 1.356 57.853 56.400 0.162 0.000 0.804 154 E CB -0.203 29.571 29.700 0.122 0.000 0.740 154 E HN 0.507 nan 8.360 nan 0.000 0.454 155 A N 0.653 123.493 122.820 0.034 0.000 1.902 155 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 155 A C 2.050 179.637 177.584 0.004 0.000 1.181 155 A CA 1.441 53.491 52.037 0.021 0.000 0.623 155 A CB -0.763 18.250 19.000 0.022 0.000 0.818 155 A HN 0.435 nan 8.150 nan 0.000 0.443 156 Y N -0.523 119.692 120.300 -0.141 0.000 2.181 156 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 156 Y C 2.078 177.897 175.900 -0.134 0.000 1.146 156 Y CA 1.798 59.789 58.100 -0.182 0.000 1.164 156 Y CB -0.570 37.708 38.460 -0.304 0.000 0.982 156 Y HN 0.378 nan 8.280 nan 0.000 0.515 157 Y N 0.254 120.451 120.300 -0.170 0.000 2.181 157 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 157 Y C 2.652 178.424 175.900 -0.213 0.000 1.146 157 Y CA 1.585 59.540 58.100 -0.242 0.000 1.164 157 Y CB -0.807 37.616 38.460 -0.061 0.000 0.982 157 Y HN 0.029 nan 8.280 nan 0.000 0.515 158 R N -0.335 120.175 120.500 0.016 0.000 2.105 158 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 158 R C 2.392 178.645 176.300 -0.077 0.000 1.135 158 R CA 1.326 57.413 56.100 -0.021 0.000 0.967 158 R CB -0.561 29.737 30.300 -0.003 0.000 0.861 158 R HN 0.347 nan 8.270 nan 0.000 0.442 159 A N 0.496 123.241 122.820 -0.125 0.000 1.975 159 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 159 A C 2.186 179.669 177.584 -0.167 0.000 1.170 159 A CA 1.431 53.391 52.037 -0.127 0.000 0.656 159 A CB -0.188 18.758 19.000 -0.091 0.000 0.821 159 A HN 0.412 nan 8.150 nan 0.000 0.449 160 S N -0.145 115.367 115.700 -0.313 0.000 2.388 160 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 160 S C 1.883 176.403 174.600 -0.133 0.000 1.034 160 S CA 0.933 58.952 58.200 -0.301 0.000 0.963 160 S CB -0.686 62.054 63.200 -0.767 0.000 0.827 160 S HN 0.401 nan 8.310 nan 0.000 0.481 161 I N 2.804 123.305 120.570 -0.115 0.000 2.127 161 I HA -0.081 4.089 4.170 -0.000 0.000 0.241 161 I C -0.752 175.356 176.117 -0.015 0.000 1.075 161 I CA 1.255 62.531 61.300 -0.040 0.000 1.334 161 I CB -1.170 36.814 38.000 -0.027 0.000 1.040 161 I HN 0.291 nan 8.210 nan 0.000 0.405 162 P HA -0.069 nan 4.420 nan 0.000 0.217 162 P C 1.923 179.226 177.300 0.006 0.000 1.151 162 P CA 0.948 64.037 63.100 -0.019 0.000 0.828 162 P CB 0.064 31.735 31.700 -0.049 0.000 0.788 163 V N -0.157 119.762 119.914 0.009 0.000 2.307 163 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 163 V C 2.363 178.593 176.094 0.227 0.000 1.045 163 V CA 1.577 63.934 62.300 0.095 0.000 1.024 163 V CB -1.013 30.869 31.823 0.099 0.000 0.651 163 V HN 0.032 nan 8.190 nan 0.000 0.449 164 I N 0.496 121.164 120.570 0.162 0.000 2.163 164 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 164 I C 2.642 178.842 176.117 0.138 0.000 1.085 164 I CA 1.614 63.018 61.300 0.173 0.000 1.347 164 I CB -0.564 37.503 38.000 0.110 0.000 1.044 164 I HN 0.295 nan 8.210 nan 0.000 0.408 165 A N -0.138 122.734 122.820 0.088 0.000 1.972 165 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 165 A C 2.253 179.866 177.584 0.049 0.000 1.169 165 A CA 1.476 53.547 52.037 0.055 0.000 0.635 165 A CB -0.895 18.126 19.000 0.036 0.000 0.810 165 A HN 0.544 nan 8.150 nan 0.000 0.446 166 Y N -0.919 119.330 120.300 -0.085 0.000 2.109 166 Y HA -0.228 4.322 4.550 -0.000 0.000 0.285 166 Y C 2.097 177.878 175.900 -0.199 0.000 1.131 166 Y CA 1.904 59.884 58.100 -0.200 0.000 1.121 166 Y CB -0.603 37.640 38.460 -0.362 0.000 0.987 166 Y HN 0.364 nan 8.280 nan 0.000 0.495 167 Y N 0.577 120.869 120.300 -0.014 0.000 2.421 167 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 167 Y C 2.354 178.198 175.900 -0.094 0.000 1.136 167 Y CA 1.180 59.223 58.100 -0.095 0.000 1.255 167 Y CB -0.219 38.285 38.460 0.074 0.000 0.991 167 Y HN 0.245 nan 8.280 nan 0.000 0.552 168 E N -0.350 119.892 120.200 0.070 0.000 2.118 168 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 168 E C 2.208 178.788 176.600 -0.033 0.000 0.992 168 E CA 1.921 58.334 56.400 0.022 0.000 0.804 168 E CB -0.139 29.572 29.700 0.018 0.000 0.741 168 E HN 0.528 nan 8.360 nan 0.000 0.458 169 T N -1.654 112.841 114.554 -0.098 0.000 3.023 169 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 169 T C 1.705 176.322 174.700 -0.139 0.000 1.093 169 T CA 0.672 62.699 62.100 -0.122 0.000 1.129 169 T CB 0.189 68.963 68.868 -0.157 0.000 0.899 169 T HN -0.130 nan 8.240 nan 0.000 0.491 170 K N 0.093 120.394 120.400 -0.164 0.000 2.329 170 K HA 0.404 4.724 4.320 -0.000 0.000 0.198 170 K C 1.049 177.636 176.600 -0.021 0.000 1.085 170 K CA 0.447 56.653 56.287 -0.134 0.000 0.961 170 K CB 0.707 33.052 32.500 -0.258 0.000 0.971 170 K HN 0.385 nan 8.250 nan 0.000 0.502 171 T N -1.681 112.886 114.554 0.021 0.000 2.618 171 T HA 0.283 4.633 4.350 -0.000 0.000 0.293 171 T C -1.597 173.114 174.700 0.018 0.000 1.093 171 T CA -0.619 61.491 62.100 0.017 0.000 1.061 171 T CB 1.077 69.945 68.868 0.001 0.000 1.498 171 T HN -0.212 nan 8.240 nan 0.000 0.494 172 Q N 1.497 121.305 119.800 0.014 0.000 2.307 172 Q HA 0.601 4.941 4.340 -0.000 0.000 0.259 172 Q C -1.186 174.868 176.000 0.090 0.000 0.998 172 Q CA 0.094 55.932 55.803 0.059 0.000 0.923 172 Q CB 0.428 29.213 28.738 0.078 0.000 1.196 172 Q HN 0.514 nan 8.270 nan 0.000 0.416 173 L N 4.077 125.358 121.223 0.098 0.000 2.356 173 L HA 0.509 4.849 4.340 -0.000 0.000 0.277 173 L C -1.484 175.443 176.870 0.095 0.000 0.996 173 L CA -0.667 54.239 54.840 0.110 0.000 0.822 173 L CB 1.165 43.274 42.059 0.084 0.000 1.256 173 L HN 0.710 nan 8.230 nan 0.000 0.413 174 H N 3.246 122.323 119.070 0.013 0.000 2.589 174 H HA 0.416 4.972 4.556 -0.000 0.000 0.335 174 H C -1.013 174.334 175.328 0.032 0.000 1.019 174 H CA -0.607 55.450 56.048 0.016 0.000 1.213 174 H CB 1.482 31.246 29.762 0.003 0.000 1.472 174 H HN 0.396 nan 8.280 nan 0.000 0.508 175 K N 3.344 123.802 120.400 0.097 0.000 2.262 175 K HA 0.318 4.638 4.320 -0.000 0.000 0.282 175 K C -0.561 176.095 176.600 0.093 0.000 1.066 175 K CA -0.475 55.866 56.287 0.091 0.000 0.901 175 K CB 0.897 33.433 32.500 0.061 0.000 1.089 175 K HN 0.329 nan 8.250 nan 0.000 0.476 176 I N 2.615 123.243 120.570 0.097 0.000 2.428 176 I HA 0.069 4.239 4.170 -0.000 0.000 0.296 176 I C 0.105 176.265 176.117 0.071 0.000 0.985 176 I CA -0.583 60.767 61.300 0.083 0.000 1.260 176 I CB 1.228 39.277 38.000 0.081 0.000 1.389 176 I HN 0.460 nan 8.210 nan 0.000 0.484 177 N N 4.780 123.516 118.700 0.061 0.000 2.439 177 N HA 0.280 5.020 4.740 -0.000 0.000 0.243 177 N C 0.274 175.814 175.510 0.051 0.000 1.088 177 N CA -0.066 53.016 53.050 0.054 0.000 0.940 177 N CB 0.991 39.505 38.487 0.045 0.000 1.180 177 N HN 0.672 nan 8.380 nan 0.000 0.505 178 A N 3.433 126.283 122.820 0.049 0.000 2.302 178 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 178 A C 1.371 178.975 177.584 0.033 0.000 1.243 178 A CA 0.063 52.124 52.037 0.041 0.000 0.856 178 A CB -0.082 18.937 19.000 0.031 0.000 0.893 178 A HN 0.656 nan 8.150 nan 0.000 0.491 179 E N 0.493 120.715 120.200 0.035 0.000 2.285 179 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 179 E C 1.359 177.976 176.600 0.028 0.000 0.997 179 E CA 0.613 57.032 56.400 0.030 0.000 0.845 179 E CB -0.101 29.618 29.700 0.032 0.000 0.782 179 E HN 0.574 nan 8.360 nan 0.000 0.491 180 G N 1.320 110.140 108.800 0.033 0.000 2.525 180 G HA2 0.139 4.099 3.960 -0.000 0.000 0.276 180 G HA3 0.139 4.099 3.960 -0.000 0.000 0.276 180 G C 0.190 175.110 174.900 0.032 0.000 1.388 180 G CA 0.002 45.122 45.100 0.033 0.000 1.050 180 G HN 0.153 nan 8.290 nan 0.000 0.520 181 T N -1.565 113.009 114.554 0.034 0.000 2.899 181 T HA 0.316 4.666 4.350 -0.000 0.000 0.295 181 T C -1.666 173.060 174.700 0.044 0.000 1.033 181 T CA -1.087 61.032 62.100 0.032 0.000 1.084 181 T CB 1.622 70.507 68.868 0.029 0.000 0.979 181 T HN 0.144 nan 8.240 nan 0.000 0.532 182 P HA -0.082 nan 4.420 nan 0.000 0.217 182 P C 1.031 178.380 177.300 0.083 0.000 1.148 182 P CA 1.035 64.162 63.100 0.045 0.000 0.828 182 P CB 0.063 31.769 31.700 0.010 0.000 0.783 183 E N -1.067 119.176 120.200 0.072 0.000 2.158 183 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 183 E C 1.713 178.391 176.600 0.130 0.000 0.982 183 E CA 0.889 57.355 56.400 0.110 0.000 0.823 183 E CB -0.786 28.952 29.700 0.064 0.000 0.766 183 E HN 0.263 nan 8.360 nan 0.000 0.468 184 D N -0.164 120.289 120.400 0.087 0.000 2.123 184 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 184 D C 1.714 178.063 176.300 0.081 0.000 0.976 184 D CA 0.742 54.785 54.000 0.071 0.000 0.831 184 D CB 0.174 41.004 40.800 0.050 0.000 0.974 184 D HN -0.002 nan 8.370 nan 0.000 0.469 185 V N 0.289 120.262 119.914 0.097 0.000 2.358 185 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 185 V C 2.173 178.352 176.094 0.143 0.000 1.047 185 V CA 1.474 63.835 62.300 0.102 0.000 1.035 185 V CB -0.748 31.133 31.823 0.097 0.000 0.658 185 V HN 0.231 nan 8.190 nan 0.000 0.452 186 F N 0.560 120.524 119.950 0.025 0.000 2.126 186 F HA -0.184 4.342 4.527 -0.000 0.000 0.299 186 F C 2.045 177.867 175.800 0.037 0.000 1.096 186 F CA 1.571 59.589 58.000 0.030 0.000 1.255 186 F CB -0.404 38.603 39.000 0.012 0.000 0.997 186 F HN 0.028 nan 8.300 nan 0.000 0.479 187 L N -0.187 121.017 121.223 -0.031 0.000 2.079 187 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 187 L C 2.536 179.345 176.870 -0.101 0.000 1.081 187 L CA 1.559 56.329 54.840 -0.117 0.000 0.752 187 L CB -0.759 41.293 42.059 -0.012 0.000 0.896 187 L HN 0.243 nan 8.230 nan 0.000 0.433 188 Q N -0.296 119.483 119.800 -0.034 0.000 2.050 188 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 188 Q C 2.397 178.375 176.000 -0.036 0.000 0.980 188 Q CA 1.333 57.130 55.803 -0.009 0.000 0.840 188 Q CB -0.187 28.570 28.738 0.031 0.000 0.898 188 Q HN 0.500 nan 8.270 nan 0.000 0.424 189 L N -0.149 121.044 121.223 -0.050 0.000 2.042 189 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 189 L C 2.557 179.363 176.870 -0.108 0.000 1.076 189 L CA 0.851 55.659 54.840 -0.053 0.000 0.749 189 L CB -0.426 41.644 42.059 0.017 0.000 0.893 189 L HN 0.400 nan 8.230 nan 0.000 0.432 190 C N -1.064 118.106 119.300 -0.217 0.000 2.440 190 C HA -0.137 4.323 4.460 -0.000 0.000 0.278 190 C C 2.911 177.861 174.990 -0.067 0.000 1.295 190 C CA 1.169 60.110 59.018 -0.129 0.000 1.738 190 C CB -0.876 26.666 27.740 -0.330 0.000 1.987 190 C HN 0.520 nan 8.230 nan 0.000 0.492 191 T N 1.346 115.849 114.554 -0.085 0.000 2.684 191 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 191 T C 2.134 176.779 174.700 -0.092 0.000 1.036 191 T CA 1.890 63.958 62.100 -0.053 0.000 1.148 191 T CB -0.437 68.419 68.868 -0.019 0.000 0.863 191 T HN 0.652 nan 8.240 nan 0.000 0.436 192 A N 0.769 123.493 122.820 -0.160 0.000 1.902 192 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 192 A C 2.283 179.647 177.584 -0.368 0.000 1.181 192 A CA 1.307 53.083 52.037 -0.437 0.000 0.623 192 A CB -0.699 18.006 19.000 -0.491 0.000 0.818 192 A HN 0.540 nan 8.150 nan 0.000 0.443 193 I N -0.397 120.034 120.570 -0.231 0.000 2.333 193 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 193 I C 1.769 177.787 176.117 -0.166 0.000 1.106 193 I CA 1.124 62.285 61.300 -0.233 0.000 1.411 193 I CB -0.394 37.407 38.000 -0.332 0.000 1.082 193 I HN 0.210 nan 8.210 nan 0.000 0.420 194 D N 0.757 121.111 120.400 -0.078 0.000 2.123 194 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 194 D C 2.355 178.633 176.300 -0.037 0.000 0.992 194 D CA 1.909 55.900 54.000 -0.015 0.000 0.833 194 D CB -0.371 40.444 40.800 0.024 0.000 0.954 194 D HN 0.336 nan 8.370 nan 0.000 0.455 195 S N -0.351 115.314 115.700 -0.059 0.000 2.440 195 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 195 S C 1.844 176.419 174.600 -0.042 0.000 1.010 195 S CA 0.623 58.801 58.200 -0.037 0.000 0.972 195 S CB -0.130 63.060 63.200 -0.017 0.000 0.774 195 S HN 0.091 nan 8.310 nan 0.000 0.501 196 I N 0.850 121.373 120.570 -0.079 0.000 2.685 196 I HA 0.229 4.399 4.170 -0.000 0.000 0.251 196 I C 2.857 178.943 176.117 -0.051 0.000 1.102 196 I CA 1.077 62.335 61.300 -0.070 0.000 1.442 196 I CB -1.070 36.863 38.000 -0.111 0.000 1.194 196 I HN 0.351 nan 8.210 nan 0.000 0.448 197 F N 1.276 121.192 119.950 -0.057 0.000 2.333 197 F HA 0.301 4.827 4.527 -0.000 0.000 0.300 197 F C 1.563 177.363 175.800 -0.000 0.000 1.083 197 F CA 0.918 58.905 58.000 -0.023 0.000 1.395 197 F CB -1.806 37.186 39.000 -0.013 0.000 1.056 197 F HN 0.063 nan 8.300 nan 0.000 0.529 198 L N 0.000 121.221 121.223 -0.003 0.000 2.949 198 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 198 L CA 0.000 54.843 54.840 0.005 0.000 0.813 198 L CB 0.000 42.061 42.059 0.004 0.000 0.961 198 L HN 0.000 nan 8.230 nan 0.000 0.502