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 3be5_1_B DATA FIRST_RESID 19 DATA SEQUENCE EPVQVFTDDL GRKVTVPAHP KRIVSLHDLD ITIPLIELGV PPVASHGRTR DATA SEQUENCE PDGSHFIRSG ALLTGVDFDN SSIAFIGTAD IDIEAIVAAK PDLIITEPTR DATA SEQUENCE NTPIERLEKI APTVSIDHLK GGAPEIYRKL AELTGTQSQL AILERRYQAQ DATA SEQUENCE INALKATLDS QKITVSVIQA NQGKINVXHS YHSLGRVLRD AGFRFPPLIE DATA SEQUENCE SIPEGGRXDV SAERLPELDA DFVFATWRGD TGGKPQDELA TXEKVXPGWc DATA SEQUENCE QFLTAcRSGR YVLISREEAI SNSFASLGLX AAQIQSQIAG RPLP 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.614 176.600 0.023 0.000 1.382 19 E CA 0.000 56.412 56.400 0.020 0.000 0.976 19 E CB 0.000 29.708 29.700 0.014 0.000 0.812 20 P HA 0.125 nan 4.420 nan 0.000 0.268 20 P C -0.882 176.430 177.300 0.020 0.000 1.205 20 P CA -0.024 63.095 63.100 0.031 0.000 0.771 20 P CB 1.085 32.816 31.700 0.051 0.000 0.858 21 V N 2.535 122.456 119.914 0.012 0.000 2.864 21 V HA 0.510 4.630 4.120 0.000 0.000 0.314 21 V C -0.182 175.913 176.094 0.002 0.000 1.073 21 V CA -0.377 61.926 62.300 0.005 0.000 0.956 21 V CB 2.074 33.902 31.823 0.008 0.000 1.023 21 V HN 0.811 nan 8.190 nan 0.000 0.435 22 Q N 2.417 122.219 119.800 0.003 0.000 2.544 22 Q HA 0.808 5.148 4.340 0.000 0.000 0.291 22 Q C -2.049 173.975 176.000 0.040 0.000 1.068 22 Q CA -0.839 54.972 55.803 0.014 0.000 0.785 22 Q CB 2.321 31.059 28.738 0.001 0.000 1.481 22 Q HN 0.363 nan 8.270 nan 0.000 0.430 23 V N 1.771 121.716 119.914 0.052 0.000 2.427 23 V HA 0.549 4.669 4.120 0.000 0.000 0.286 23 V C -1.268 174.907 176.094 0.134 0.000 1.034 23 V CA -0.442 61.900 62.300 0.069 0.000 0.893 23 V CB 1.080 32.920 31.823 0.028 0.000 0.982 23 V HN 0.703 nan 8.190 nan 0.000 0.452 24 F N 3.142 123.079 119.950 -0.021 0.000 2.536 24 F HA 0.538 5.065 4.527 0.000 0.000 0.322 24 F C 0.285 176.074 175.800 -0.018 0.000 1.144 24 F CA -0.229 57.759 58.000 -0.020 0.000 0.924 24 F CB 1.869 40.855 39.000 -0.023 0.000 1.181 24 F HN 0.453 nan 8.300 nan 0.000 0.438 25 T N 5.655 119.874 114.554 -0.559 0.000 2.728 25 T HA 0.239 4.590 4.350 0.000 0.000 0.296 25 T C -0.245 174.094 174.700 -0.601 0.000 0.940 25 T CA -0.600 61.255 62.100 -0.408 0.000 1.013 25 T CB 0.371 69.070 68.868 -0.282 0.000 0.912 25 T HN 0.626 nan 8.240 nan 0.000 0.484 26 D N 1.753 122.042 120.400 -0.186 0.000 2.440 26 D HA 0.120 4.760 4.640 0.000 0.000 0.269 26 D C 0.404 176.679 176.300 -0.042 0.000 1.249 26 D CA -0.764 53.243 54.000 0.012 0.000 1.055 26 D CB 0.530 41.459 40.800 0.215 0.000 1.104 26 D HN 0.158 nan 8.370 nan 0.000 0.561 27 D N -1.142 119.271 120.400 0.020 0.000 2.349 27 D HA 0.069 4.710 4.640 0.000 0.000 0.224 27 D C 1.426 177.714 176.300 -0.019 0.000 1.029 27 D CA 0.245 54.238 54.000 -0.011 0.000 0.879 27 D CB 0.073 40.876 40.800 0.005 0.000 0.906 27 D HN 0.322 nan 8.370 nan 0.000 0.528 28 L N -0.856 120.360 121.223 -0.011 0.000 2.529 28 L HA 0.202 4.542 4.340 0.000 0.000 0.223 28 L C 1.404 178.259 176.870 -0.025 0.000 1.113 28 L CA 0.385 55.216 54.840 -0.016 0.000 0.861 28 L CB 0.083 42.138 42.059 -0.006 0.000 1.012 28 L HN 0.085 nan 8.230 nan 0.000 0.461 29 G N 1.010 109.787 108.800 -0.038 0.000 2.131 29 G HA2 -0.255 3.706 3.960 0.000 0.000 0.223 29 G HA3 -0.255 3.706 3.960 0.000 0.000 0.223 29 G C 0.127 175.001 174.900 -0.043 0.000 0.990 29 G CA -0.400 44.669 45.100 -0.050 0.000 0.671 29 G HN 0.329 nan 8.290 nan 0.000 0.521 30 R N 0.496 120.979 120.500 -0.029 0.000 2.221 30 R HA 0.424 4.764 4.340 0.000 0.000 0.327 30 R C 0.221 176.512 176.300 -0.014 0.000 1.033 30 R CA -0.416 55.676 56.100 -0.013 0.000 0.887 30 R CB 0.854 31.159 30.300 0.008 0.000 1.057 30 R HN 0.154 nan 8.270 nan 0.000 0.455 31 K N 2.765 123.155 120.400 -0.017 0.000 2.292 31 K HA 0.185 4.506 4.320 0.000 0.000 0.290 31 K C -0.686 175.927 176.600 0.021 0.000 1.083 31 K CA -0.191 56.089 56.287 -0.012 0.000 0.918 31 K CB 0.985 33.473 32.500 -0.021 0.000 1.089 31 K HN 0.229 nan 8.250 nan 0.000 0.473 32 V N 2.816 122.766 119.914 0.060 0.000 2.459 32 V HA 0.152 4.272 4.120 0.000 0.000 0.295 32 V C 0.138 176.277 176.094 0.076 0.000 1.029 32 V CA -0.892 61.451 62.300 0.072 0.000 0.874 32 V CB 1.871 33.754 31.823 0.099 0.000 0.985 32 V HN 0.665 nan 8.190 nan 0.000 0.438 33 T N 5.179 119.760 114.554 0.045 0.000 2.738 33 T HA 0.430 4.780 4.350 0.000 0.000 0.294 33 T C -0.062 174.654 174.700 0.028 0.000 0.914 33 T CA -0.124 61.998 62.100 0.035 0.000 1.052 33 T CB 0.367 69.247 68.868 0.021 0.000 0.897 33 T HN 0.678 nan 8.240 nan 0.000 0.522 34 V N 2.350 122.281 119.914 0.029 0.000 2.960 34 V HA 0.726 4.847 4.120 0.000 0.000 0.315 34 V C -2.876 173.209 176.094 -0.014 0.000 1.087 34 V CA -3.537 58.763 62.300 -0.000 0.000 0.982 34 V CB 1.473 33.282 31.823 -0.024 0.000 1.039 34 V HN 0.353 nan 8.190 nan 0.000 0.437 35 P HA 0.110 nan 4.420 nan 0.000 0.266 35 P C 0.644 177.910 177.300 -0.058 0.000 1.186 35 P CA 0.872 63.959 63.100 -0.023 0.000 0.767 35 P CB 0.670 32.362 31.700 -0.013 0.000 0.820 36 A N 2.758 125.537 122.820 -0.068 0.000 1.929 36 A HA -0.113 4.207 4.320 0.000 0.000 0.216 36 A C 0.363 177.703 177.584 -0.406 0.000 1.176 36 A CA 1.528 53.447 52.037 -0.197 0.000 0.628 36 A CB -0.886 18.029 19.000 -0.141 0.000 0.816 36 A HN 0.702 nan 8.150 nan 0.000 0.444 37 H N -0.564 118.501 119.070 -0.008 0.000 2.761 37 H HA 0.307 4.863 4.556 0.000 0.000 0.263 37 H C -2.830 172.488 175.328 -0.017 0.000 1.292 37 H CA -1.706 54.335 56.048 -0.012 0.000 1.540 37 H CB 1.144 30.902 29.762 -0.006 0.000 1.569 37 H HN 0.245 nan 8.280 nan 0.000 0.510 38 P HA 0.047 nan 4.420 nan 0.000 0.271 38 P C 0.141 177.459 177.300 0.029 0.000 1.220 38 P CA -0.506 62.605 63.100 0.019 0.000 0.768 38 P CB 1.862 33.548 31.700 -0.023 0.000 0.848 39 K N 2.391 122.804 120.400 0.021 0.000 2.370 39 K HA 0.142 4.462 4.320 0.000 0.000 0.194 39 K C 0.762 177.367 176.600 0.009 0.000 1.070 39 K CA 0.462 56.759 56.287 0.017 0.000 0.998 39 K CB 0.746 33.256 32.500 0.016 0.000 0.911 39 K HN 0.479 nan 8.250 nan 0.000 0.533 40 R N 1.079 121.581 120.500 0.003 0.000 2.644 40 R HA 0.396 4.737 4.340 0.000 0.000 0.271 40 R C -0.631 175.666 176.300 -0.006 0.000 1.687 40 R CA -0.204 55.897 56.100 0.001 0.000 1.655 40 R CB 0.577 30.878 30.300 0.002 0.000 1.285 40 R HN -0.032 nan 8.270 nan 0.000 0.643 41 I N 1.634 122.198 120.570 -0.009 0.000 2.441 41 I HA 0.168 4.338 4.170 0.000 0.000 0.287 41 I C 0.338 176.447 176.117 -0.013 0.000 1.049 41 I CA -0.693 60.595 61.300 -0.020 0.000 1.381 41 I CB 1.498 39.480 38.000 -0.030 0.000 1.409 41 I HN -0.033 nan 8.210 nan 0.000 0.523 42 V N 5.421 125.324 119.914 -0.018 0.000 2.394 42 V HA 0.250 4.370 4.120 0.000 0.000 0.282 42 V C 0.164 176.248 176.094 -0.016 0.000 1.031 42 V CA -0.312 61.981 62.300 -0.013 0.000 0.881 42 V CB 1.554 33.366 31.823 -0.018 0.000 0.982 42 V HN 0.791 nan 8.190 nan 0.000 0.451 43 S N 4.584 120.284 115.700 -0.000 0.000 2.456 43 S HA 0.518 4.988 4.470 0.000 0.000 0.316 43 S C 0.136 174.751 174.600 0.024 0.000 1.089 43 S CA -0.585 57.618 58.200 0.004 0.000 1.101 43 S CB 1.055 64.259 63.200 0.007 0.000 0.995 43 S HN 0.530 nan 8.310 nan 0.000 0.468 44 L N 4.769 125.996 121.223 0.008 0.000 2.611 44 L HA 0.403 4.743 4.340 0.000 0.000 0.229 44 L C 0.614 177.451 176.870 -0.054 0.000 1.137 44 L CA 0.462 55.299 54.840 -0.004 0.000 0.901 44 L CB -0.316 41.724 42.059 -0.032 0.000 1.098 44 L HN 0.723 nan 8.230 nan 0.000 0.456 45 H N -0.526 118.471 119.070 -0.122 0.000 3.149 45 H HA 0.084 4.640 4.556 0.000 0.000 0.334 45 H C -0.005 175.336 175.328 0.023 0.000 1.000 45 H CA -0.359 55.562 56.048 -0.212 0.000 1.415 45 H CB 1.695 31.308 29.762 -0.249 0.000 1.819 45 H HN 0.143 nan 8.280 nan 0.000 0.486 46 D N 4.377 124.714 120.400 -0.105 0.000 2.092 46 D HA -0.191 4.449 4.640 0.000 0.000 0.193 46 D C 1.794 178.061 176.300 -0.056 0.000 0.994 46 D CA 0.927 54.893 54.000 -0.057 0.000 0.828 46 D CB 0.011 40.773 40.800 -0.062 0.000 0.963 46 D HN 0.492 nan 8.370 nan 0.000 0.450 47 L N -0.265 120.919 121.223 -0.065 0.000 2.095 47 L HA -0.048 4.292 4.340 0.000 0.000 0.204 47 L C 1.769 178.704 176.870 0.109 0.000 1.080 47 L CA 1.362 56.239 54.840 0.063 0.000 0.759 47 L CB -0.207 41.914 42.059 0.104 0.000 0.914 47 L HN -0.071 nan 8.230 nan 0.000 0.439 48 D N -0.705 119.862 120.400 0.279 0.000 2.305 48 D HA 0.062 4.702 4.640 0.000 0.000 0.206 48 D C 1.925 178.215 176.300 -0.017 0.000 0.974 48 D CA 0.943 54.969 54.000 0.043 0.000 0.871 48 D CB 0.680 41.401 40.800 -0.132 0.000 0.947 48 D HN 0.321 nan 8.370 nan 0.000 0.516 49 I N -0.938 119.643 120.570 0.020 0.000 3.739 49 I HA -0.056 4.114 4.170 0.000 0.000 0.272 49 I C 1.898 177.977 176.117 -0.062 0.000 1.167 49 I CA 0.322 61.594 61.300 -0.047 0.000 1.386 49 I CB 0.077 38.065 38.000 -0.020 0.000 1.490 49 I HN -0.225 nan 8.210 nan 0.000 0.452 50 T N 2.182 116.719 114.554 -0.028 0.000 2.708 50 T HA -0.072 4.278 4.350 0.000 0.000 0.266 50 T C 2.002 176.675 174.700 -0.045 0.000 1.037 50 T CA 1.287 63.364 62.100 -0.039 0.000 1.146 50 T CB -0.050 68.793 68.868 -0.042 0.000 0.865 50 T HN 0.049 nan 8.240 nan 0.000 0.435 51 I N 1.623 122.173 120.570 -0.033 0.000 2.127 51 I HA -0.088 4.082 4.170 0.000 0.000 0.241 51 I C -0.603 175.518 176.117 0.008 0.000 1.075 51 I CA 1.341 62.639 61.300 -0.003 0.000 1.334 51 I CB -2.576 35.436 38.000 0.019 0.000 1.040 51 I HN 0.170 nan 8.210 nan 0.000 0.405 52 P HA -0.169 nan 4.420 nan 0.000 0.216 52 P C 2.334 179.552 177.300 -0.137 0.000 1.157 52 P CA 1.474 64.384 63.100 -0.317 0.000 0.880 52 P CB -0.040 31.231 31.700 -0.716 0.000 0.791 53 L N -1.443 119.713 121.223 -0.111 0.000 2.012 53 L HA -0.193 4.147 4.340 0.000 0.000 0.210 53 L C 2.469 179.335 176.870 -0.008 0.000 1.073 53 L CA 1.504 56.309 54.840 -0.058 0.000 0.748 53 L CB -0.902 41.123 42.059 -0.057 0.000 0.891 53 L HN -0.067 nan 8.230 nan 0.000 0.431 54 I N -0.341 120.228 120.570 -0.001 0.000 2.151 54 I HA -0.317 3.853 4.170 0.000 0.000 0.243 54 I C 2.457 178.606 176.117 0.054 0.000 1.080 54 I CA 1.483 62.793 61.300 0.018 0.000 1.339 54 I CB -0.418 37.587 38.000 0.007 0.000 1.039 54 I HN 0.316 nan 8.210 nan 0.000 0.409 55 E N 0.603 120.866 120.200 0.105 0.000 2.153 55 E HA -0.161 4.189 4.350 0.000 0.000 0.194 55 E C 2.070 178.754 176.600 0.141 0.000 0.988 55 E CA 0.983 57.483 56.400 0.166 0.000 0.811 55 E CB -0.073 29.831 29.700 0.339 0.000 0.746 55 E HN 0.523 nan 8.360 nan 0.000 0.466 56 L N -0.246 121.053 121.223 0.127 0.000 2.599 56 L HA 0.099 4.439 4.340 0.000 0.000 0.230 56 L C 1.260 178.160 176.870 0.050 0.000 1.141 56 L CA 0.319 55.216 54.840 0.095 0.000 0.877 56 L CB 0.052 42.162 42.059 0.084 0.000 1.009 56 L HN 0.240 nan 8.230 nan 0.000 0.447 57 G N 0.674 109.498 108.800 0.039 0.000 2.143 57 G HA2 -0.251 3.710 3.960 0.000 0.000 0.248 57 G HA3 -0.251 3.710 3.960 0.000 0.000 0.248 57 G C 0.355 175.266 174.900 0.019 0.000 0.991 57 G CA 0.243 45.357 45.100 0.024 0.000 0.689 57 G HN 0.325 nan 8.290 nan 0.000 0.522 58 V N -2.354 117.569 119.914 0.016 0.000 2.454 58 V HA 0.547 4.667 4.120 0.000 0.000 0.255 58 V C -1.651 174.442 176.094 -0.001 0.000 1.009 58 V CA -1.947 60.358 62.300 0.008 0.000 1.149 58 V CB 0.992 32.820 31.823 0.009 0.000 1.418 58 V HN 0.161 nan 8.190 nan 0.000 0.567 59 P HA 0.259 nan 4.420 nan 0.000 0.267 59 P C -2.448 174.850 177.300 -0.003 0.000 1.200 59 P CA -0.538 62.559 63.100 -0.006 0.000 0.772 59 P CB 0.162 31.860 31.700 -0.004 0.000 0.855 60 P HA 0.005 nan 4.420 nan 0.000 0.274 60 P C 0.910 178.223 177.300 0.022 0.000 1.237 60 P CA -0.170 62.932 63.100 0.004 0.000 0.793 60 P CB 0.531 32.235 31.700 0.006 0.000 0.977 61 V N -2.504 117.425 119.914 0.024 0.000 3.541 61 V HA 0.495 4.615 4.120 0.000 0.000 0.267 61 V C 0.607 176.737 176.094 0.059 0.000 1.213 61 V CA 0.734 63.056 62.300 0.037 0.000 1.149 61 V CB -0.992 30.845 31.823 0.024 0.000 0.822 61 V HN 0.684 nan 8.190 nan 0.000 0.462 62 A N -0.685 122.171 122.820 0.060 0.000 2.589 62 A HA 0.810 5.131 4.320 0.000 0.000 0.296 62 A C -0.667 176.974 177.584 0.095 0.000 1.062 62 A CA 0.143 52.228 52.037 0.081 0.000 0.686 62 A CB 1.869 20.880 19.000 0.020 0.000 1.282 62 A HN 0.462 nan 8.150 nan 0.000 0.404 63 S N -0.265 115.541 115.700 0.177 0.000 2.541 63 S HA 0.548 5.018 4.470 0.000 0.000 0.271 63 S C -0.661 174.061 174.600 0.203 0.000 1.133 63 S CA -0.474 57.839 58.200 0.190 0.000 0.876 63 S CB 0.880 64.187 63.200 0.178 0.000 1.105 63 S HN 1.427 nan 8.310 nan 0.000 0.470 64 H N 1.981 121.055 119.070 0.007 0.000 2.929 64 H HA 0.527 5.083 4.556 0.000 0.000 0.358 64 H C 0.526 175.943 175.328 0.149 0.000 1.111 64 H CA 1.755 57.779 56.048 -0.041 0.000 1.409 64 H CB 0.366 30.073 29.762 -0.092 0.000 1.373 64 H HN 0.871 nan 8.280 nan 0.000 0.610 65 G N 2.699 111.213 108.800 -0.477 0.000 2.490 65 G HA2 0.346 4.306 3.960 0.000 0.000 0.308 65 G HA3 0.346 4.306 3.960 0.000 0.000 0.308 65 G C -1.339 173.329 174.900 -0.387 0.000 1.286 65 G CA -1.091 43.869 45.100 -0.234 0.000 0.825 65 G HN 0.591 nan 8.290 nan 0.000 0.479 66 R N -0.636 119.589 120.500 -0.459 0.000 2.856 66 R HA 0.834 5.174 4.340 0.000 0.000 0.258 66 R C -0.968 175.086 176.300 -0.410 0.000 1.066 66 R CA -0.534 55.230 56.100 -0.559 0.000 1.045 66 R CB 1.158 30.858 30.300 -1.000 0.000 1.178 66 R HN 0.497 nan 8.270 nan 0.000 0.499 67 T N 1.487 115.936 114.554 -0.175 0.000 2.881 67 T HA 0.454 4.804 4.350 0.000 0.000 0.290 67 T C -0.081 174.647 174.700 0.048 0.000 1.000 67 T CA -0.719 61.358 62.100 -0.038 0.000 0.978 67 T CB 2.041 70.937 68.868 0.048 0.000 0.997 67 T HN 0.237 nan 8.240 nan 0.000 0.443 68 R N 2.541 123.081 120.500 0.068 0.000 2.528 68 R HA 0.315 4.655 4.340 0.000 0.000 0.271 68 R C -1.547 174.755 176.300 0.003 0.000 1.056 68 R CA -2.035 54.111 56.100 0.077 0.000 1.117 68 R CB 0.409 30.753 30.300 0.073 0.000 1.085 68 R HN 0.327 nan 8.270 nan 0.000 0.530 69 P HA -0.199 nan 4.420 nan 0.000 0.218 69 P C 0.372 177.658 177.300 -0.024 0.000 1.146 69 P CA 1.332 64.431 63.100 -0.002 0.000 0.813 69 P CB 0.080 31.784 31.700 0.005 0.000 0.778 70 D N -1.753 118.625 120.400 -0.037 0.000 2.347 70 D HA 0.011 4.652 4.640 0.000 0.000 0.215 70 D C 1.511 177.756 176.300 -0.092 0.000 0.976 70 D CA 1.121 55.088 54.000 -0.055 0.000 0.884 70 D CB -0.881 39.887 40.800 -0.053 0.000 0.915 70 D HN 0.271 nan 8.370 nan 0.000 0.526 71 G N -0.196 108.526 108.800 -0.129 0.000 2.195 71 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 71 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 71 G C 0.377 174.991 174.900 -0.477 0.000 0.990 71 G CA 0.283 45.251 45.100 -0.220 0.000 0.639 71 G HN 0.802 nan 8.290 nan 0.000 0.514 72 S N -0.035 115.443 115.700 -0.370 0.000 2.593 72 S HA 0.652 5.123 4.470 0.000 0.000 0.269 72 S C -0.090 174.188 174.600 -0.537 0.000 1.334 72 S CA -0.026 57.909 58.200 -0.440 0.000 1.015 72 S CB 1.038 64.139 63.200 -0.164 0.000 0.912 72 S HN 0.568 nan 8.310 nan 0.000 0.541 73 H N 0.244 119.204 119.070 -0.184 0.000 2.679 73 H HA 0.722 5.279 4.556 0.000 0.000 0.367 73 H C -0.642 174.832 175.328 0.244 0.000 1.162 73 H CA -0.879 54.984 56.048 -0.308 0.000 1.181 73 H CB 1.476 30.572 29.762 -1.110 0.000 1.693 73 H HN 0.723 nan 8.280 nan 0.000 0.538 74 F N -0.925 119.208 119.950 0.305 0.000 2.654 74 F HA 0.527 5.054 4.527 0.000 0.000 0.308 74 F C -1.769 174.127 175.800 0.160 0.000 1.108 74 F CA -1.353 56.810 58.000 0.272 0.000 0.957 74 F CB 0.909 39.952 39.000 0.072 0.000 1.309 74 F HN 0.306 nan 8.300 nan 0.000 0.446 75 I N 3.188 123.738 120.570 -0.033 0.000 2.337 75 I HA 0.298 4.468 4.170 0.000 0.000 0.291 75 I C 0.514 176.684 176.117 0.088 0.000 1.046 75 I CA -0.497 60.700 61.300 -0.172 0.000 1.324 75 I CB 0.960 38.745 38.000 -0.358 0.000 1.409 75 I HN 0.689 nan 8.210 nan 0.000 0.494 76 R N 5.082 125.595 120.500 0.021 0.000 2.502 76 R HA -0.002 4.338 4.340 0.000 0.000 0.292 76 R C 0.751 177.110 176.300 0.099 0.000 0.998 76 R CA 0.808 57.011 56.100 0.171 0.000 1.056 76 R CB 0.303 30.640 30.300 0.063 0.000 0.939 76 R HN 0.850 nan 8.270 nan 0.000 0.411 77 S N 1.528 117.294 115.700 0.110 0.000 2.929 77 S HA -0.212 4.258 4.470 0.000 0.000 0.271 77 S C 1.229 175.839 174.600 0.016 0.000 1.295 77 S CA 1.193 59.414 58.200 0.035 0.000 1.277 77 S CB -1.394 61.812 63.200 0.011 0.000 1.557 77 S HN 0.995 nan 8.310 nan 0.000 0.666 78 G N 1.069 109.880 108.800 0.018 0.000 2.453 78 G HA2 0.062 4.022 3.960 0.000 0.000 0.215 78 G HA3 0.062 4.022 3.960 0.000 0.000 0.215 78 G C 1.531 176.420 174.900 -0.017 0.000 1.201 78 G CA 1.360 46.447 45.100 -0.022 0.000 0.784 78 G HN 0.949 nan 8.290 nan 0.000 0.545 79 A N 0.377 123.190 122.820 -0.012 0.000 1.858 79 A HA 0.031 4.351 4.320 0.000 0.000 0.216 79 A C 2.406 179.982 177.584 -0.014 0.000 1.190 79 A CA 1.833 53.861 52.037 -0.016 0.000 0.617 79 A CB -0.668 18.319 19.000 -0.023 0.000 0.827 79 A HN 0.462 nan 8.150 nan 0.000 0.443 80 L N -0.676 120.537 121.223 -0.017 0.000 2.042 80 L HA -0.109 4.232 4.340 0.000 0.000 0.210 80 L C 2.082 178.948 176.870 -0.007 0.000 1.076 80 L CA 1.918 56.748 54.840 -0.017 0.000 0.749 80 L CB -0.281 41.761 42.059 -0.028 0.000 0.893 80 L HN 0.414 nan 8.230 nan 0.000 0.432 81 L N -2.244 118.978 121.223 -0.002 0.000 2.515 81 L HA 0.091 4.431 4.340 0.000 0.000 0.223 81 L C 1.812 178.693 176.870 0.018 0.000 1.079 81 L CA 0.932 55.777 54.840 0.008 0.000 0.857 81 L CB -0.194 41.871 42.059 0.010 0.000 1.050 81 L HN 0.448 nan 8.230 nan 0.000 0.476 82 T N -5.841 108.720 114.554 0.011 0.000 2.954 82 T HA 0.271 4.621 4.350 0.000 0.000 0.252 82 T C 1.464 176.167 174.700 0.006 0.000 0.983 82 T CA 0.674 62.783 62.100 0.014 0.000 0.941 82 T CB 1.114 69.989 68.868 0.012 0.000 1.141 82 T HN 0.258 nan 8.240 nan 0.000 0.500 83 G N 1.071 109.870 108.800 -0.002 0.000 2.225 83 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 83 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 83 G C 0.051 174.944 174.900 -0.011 0.000 0.988 83 G CA 0.051 45.148 45.100 -0.004 0.000 0.625 83 G HN 0.807 nan 8.290 nan 0.000 0.527 84 V N 1.411 121.312 119.914 -0.021 0.000 2.407 84 V HA 0.693 4.813 4.120 0.000 0.000 0.278 84 V C 0.010 176.059 176.094 -0.075 0.000 1.037 84 V CA -0.208 62.069 62.300 -0.039 0.000 0.900 84 V CB 1.690 33.488 31.823 -0.043 0.000 0.983 84 V HN 0.359 nan 8.190 nan 0.000 0.459 85 D N 1.864 122.219 120.400 -0.075 0.000 2.610 85 D HA 0.413 5.053 4.640 0.000 0.000 0.271 85 D C 0.507 176.753 176.300 -0.089 0.000 1.174 85 D CA -0.618 53.309 54.000 -0.121 0.000 0.949 85 D CB 1.675 42.465 40.800 -0.016 0.000 1.430 85 D HN 0.167 nan 8.370 nan 0.000 0.467 86 F N 0.738 120.734 119.950 0.078 0.000 2.134 86 F HA -0.096 4.431 4.527 0.000 0.000 0.299 86 F C 2.033 177.867 175.800 0.057 0.000 1.097 86 F CA 1.359 59.404 58.000 0.076 0.000 1.264 86 F CB -0.501 38.557 39.000 0.096 0.000 1.001 86 F HN 0.368 nan 8.300 nan 0.000 0.479 87 D N -0.860 119.673 120.400 0.223 0.000 2.363 87 D HA -0.110 4.530 4.640 0.000 0.000 0.220 87 D C 0.765 177.114 176.300 0.082 0.000 0.994 87 D CA 0.660 54.738 54.000 0.130 0.000 0.890 87 D CB -0.949 39.905 40.800 0.090 0.000 0.906 87 D HN 0.401 nan 8.370 nan 0.000 0.530 88 N N -0.231 118.512 118.700 0.073 0.000 2.299 88 N HA 0.030 4.770 4.740 0.000 0.000 0.246 88 N C -0.655 174.882 175.510 0.044 0.000 1.254 88 N CA -0.234 52.843 53.050 0.046 0.000 0.879 88 N CB 0.242 38.745 38.487 0.027 0.000 1.214 88 N HN 0.172 nan 8.380 nan 0.000 0.510 89 S N -0.984 114.756 115.700 0.066 0.000 2.776 89 S HA 0.503 4.973 4.470 0.000 0.000 0.292 89 S C 0.021 174.674 174.600 0.088 0.000 1.187 89 S CA -0.123 58.114 58.200 0.062 0.000 0.834 89 S CB 0.847 64.074 63.200 0.046 0.000 1.199 89 S HN 0.149 nan 8.310 nan 0.000 0.514 90 S N -0.345 115.402 115.700 0.079 0.000 2.575 90 S HA 0.396 4.867 4.470 0.000 0.000 0.237 90 S C 0.168 174.835 174.600 0.111 0.000 0.975 90 S CA -0.589 57.663 58.200 0.086 0.000 0.960 90 S CB -0.946 62.287 63.200 0.056 0.000 0.822 90 S HN 0.623 nan 8.310 nan 0.000 0.472 91 I N 2.918 123.575 120.570 0.146 0.000 2.668 91 I HA 0.229 4.400 4.170 0.000 0.000 0.285 91 I C 0.843 177.149 176.117 0.315 0.000 1.168 91 I CA -0.195 61.224 61.300 0.199 0.000 1.424 91 I CB 0.417 38.521 38.000 0.174 0.000 1.377 91 I HN 0.321 nan 8.210 nan 0.000 0.560 92 A N 7.376 130.318 122.820 0.203 0.000 2.366 92 A HA 0.315 4.635 4.320 0.000 0.000 0.272 92 A C -0.467 177.159 177.584 0.071 0.000 1.135 92 A CA -0.375 51.730 52.037 0.115 0.000 0.804 92 A CB 0.190 19.211 19.000 0.035 0.000 1.064 92 A HN 0.589 nan 8.150 nan 0.000 0.499 93 F N 3.805 123.502 119.950 -0.422 0.000 2.504 93 F HA 0.354 4.881 4.527 0.000 0.000 0.369 93 F C 0.927 176.484 175.800 -0.404 0.000 1.082 93 F CA -0.248 57.280 58.000 -0.787 0.000 1.216 93 F CB 0.600 38.818 39.000 -1.305 0.000 1.108 93 F HN 0.545 nan 8.300 nan 0.000 0.554 94 I N 3.085 123.087 120.570 -0.947 0.000 4.081 94 I HA 0.689 4.859 4.170 0.000 0.000 0.333 94 I C 0.354 175.967 176.117 -0.840 0.000 1.413 94 I CA 0.181 61.069 61.300 -0.687 0.000 1.110 94 I CB -0.020 37.794 38.000 -0.310 0.000 1.082 94 I HN 0.789 nan 8.210 nan 0.000 0.402 95 G N 0.392 108.229 108.800 -1.606 0.000 2.362 95 G HA2 0.047 4.007 3.960 0.000 0.000 0.656 95 G HA3 0.047 4.007 3.960 0.000 0.000 0.656 95 G C -0.392 174.182 174.900 -0.544 0.000 1.376 95 G CA -0.088 44.447 45.100 -0.941 0.000 0.971 95 G HN 0.022 nan 8.290 nan 0.000 0.636 96 T N 0.286 114.760 114.554 -0.132 0.000 3.311 96 T HA 0.476 4.827 4.350 0.000 0.000 0.239 96 T C 2.605 177.359 174.700 0.091 0.000 0.976 96 T CA 1.950 64.032 62.100 -0.031 0.000 1.283 96 T CB -0.253 68.645 68.868 0.050 0.000 1.113 96 T HN 1.454 nan 8.240 nan 0.000 0.392 97 A N 2.085 124.941 122.820 0.060 0.000 1.878 97 A HA 0.193 4.513 4.320 0.000 0.000 0.213 97 A C 0.273 177.874 177.584 0.029 0.000 1.192 97 A CA 0.913 52.983 52.037 0.055 0.000 0.619 97 A CB -0.362 18.665 19.000 0.045 0.000 0.837 97 A HN 0.633 nan 8.150 nan 0.000 0.446 98 D N -0.382 120.018 120.400 0.000 0.000 2.481 98 D HA 0.446 5.086 4.640 0.000 0.000 0.246 98 D C -0.638 175.621 176.300 -0.068 0.000 1.109 98 D CA -0.618 53.368 54.000 -0.023 0.000 0.845 98 D CB 0.722 41.512 40.800 -0.016 0.000 1.160 98 D HN -0.015 nan 8.370 nan 0.000 0.534 99 I N 1.657 122.186 120.570 -0.068 0.000 2.598 99 I HA 0.075 4.245 4.170 0.000 0.000 0.284 99 I C 0.518 176.566 176.117 -0.115 0.000 1.140 99 I CA -0.064 61.171 61.300 -0.109 0.000 1.420 99 I CB 0.267 38.222 38.000 -0.074 0.000 1.387 99 I HN 0.543 nan 8.210 nan 0.000 0.553 100 D N 7.120 127.418 120.400 -0.169 0.000 2.402 100 D HA 0.158 4.798 4.640 0.000 0.000 0.235 100 D C 1.282 177.517 176.300 -0.108 0.000 1.226 100 D CA -0.128 53.788 54.000 -0.140 0.000 0.918 100 D CB 0.460 41.146 40.800 -0.190 0.000 1.043 100 D HN 0.362 nan 8.370 nan 0.000 0.506 101 I N 1.974 122.500 120.570 -0.074 0.000 2.493 101 I HA -0.147 4.023 4.170 0.000 0.000 0.254 101 I C 1.938 178.026 176.117 -0.049 0.000 1.160 101 I CA 0.604 61.870 61.300 -0.057 0.000 1.445 101 I CB -0.011 37.964 38.000 -0.042 0.000 1.086 101 I HN 0.460 nan 8.210 nan 0.000 0.433 102 E N 1.143 121.314 120.200 -0.049 0.000 2.152 102 E HA -0.106 4.244 4.350 0.000 0.000 0.192 102 E C 2.288 178.862 176.600 -0.042 0.000 0.983 102 E CA 0.888 57.264 56.400 -0.039 0.000 0.818 102 E CB 0.103 29.784 29.700 -0.033 0.000 0.758 102 E HN 0.454 nan 8.360 nan 0.000 0.467 103 A N 0.478 123.261 122.820 -0.061 0.000 2.066 103 A HA -0.070 4.250 4.320 0.000 0.000 0.218 103 A C 1.954 179.504 177.584 -0.057 0.000 1.157 103 A CA 0.620 52.617 52.037 -0.066 0.000 0.670 103 A CB -0.265 18.671 19.000 -0.107 0.000 0.804 103 A HN 0.185 nan 8.150 nan 0.000 0.453 104 I N -0.903 119.632 120.570 -0.059 0.000 2.406 104 I HA -0.133 4.037 4.170 0.000 0.000 0.249 104 I C 2.249 178.348 176.117 -0.030 0.000 1.122 104 I CA 0.618 61.891 61.300 -0.045 0.000 1.431 104 I CB -0.231 37.740 38.000 -0.049 0.000 1.087 104 I HN 0.116 nan 8.210 nan 0.000 0.424 105 V N 1.310 121.206 119.914 -0.029 0.000 2.261 105 V HA -0.299 3.822 4.120 0.000 0.000 0.246 105 V C 2.773 178.857 176.094 -0.016 0.000 1.047 105 V CA 2.112 64.400 62.300 -0.021 0.000 1.015 105 V CB -1.000 30.811 31.823 -0.020 0.000 0.642 105 V HN 0.491 nan 8.190 nan 0.000 0.446 106 A N -0.103 122.706 122.820 -0.018 0.000 2.024 106 A HA -0.110 4.210 4.320 0.000 0.000 0.220 106 A C 2.259 179.838 177.584 -0.008 0.000 1.164 106 A CA 1.924 53.954 52.037 -0.012 0.000 0.643 106 A CB -0.625 18.367 19.000 -0.013 0.000 0.806 106 A HN 0.619 nan 8.150 nan 0.000 0.451 107 A N -1.041 121.773 122.820 -0.011 0.000 2.206 107 A HA 0.149 4.470 4.320 0.000 0.000 0.211 107 A C 0.831 178.413 177.584 -0.003 0.000 1.158 107 A CA 0.573 52.608 52.037 -0.004 0.000 0.761 107 A CB -0.248 18.748 19.000 -0.005 0.000 0.801 107 A HN 0.343 nan 8.150 nan 0.000 0.473 108 K N -0.620 119.776 120.400 -0.006 0.000 4.040 108 K HA -0.135 4.186 4.320 0.000 0.000 0.279 108 K C -2.698 173.899 176.600 -0.005 0.000 0.890 108 K CA 0.851 57.135 56.287 -0.005 0.000 0.782 108 K CB -1.716 30.783 32.500 -0.002 0.000 1.613 108 K HN 0.485 nan 8.250 nan 0.000 0.440 109 P HA 0.108 nan 4.420 nan 0.000 0.278 109 P C 0.215 177.510 177.300 -0.009 0.000 1.238 109 P CA -0.121 62.974 63.100 -0.009 0.000 0.794 109 P CB 0.731 32.422 31.700 -0.014 0.000 0.955 110 D N 1.095 121.489 120.400 -0.010 0.000 2.379 110 D HA 0.167 4.807 4.640 0.000 0.000 0.208 110 D C 0.076 176.365 176.300 -0.018 0.000 1.065 110 D CA 0.074 54.068 54.000 -0.010 0.000 0.848 110 D CB -0.118 40.680 40.800 -0.004 0.000 0.949 110 D HN 0.165 nan 8.370 nan 0.000 0.509 111 L N 0.275 121.483 121.223 -0.025 0.000 2.588 111 L HA 0.461 4.801 4.340 0.000 0.000 0.263 111 L C -2.028 174.819 176.870 -0.039 0.000 0.935 111 L CA -0.759 54.057 54.840 -0.039 0.000 0.891 111 L CB 2.026 44.048 42.059 -0.060 0.000 1.318 111 L HN -0.086 nan 8.230 nan 0.000 0.409 112 I N 5.851 126.398 120.570 -0.038 0.000 2.378 112 I HA 0.486 4.656 4.170 0.000 0.000 0.291 112 I C -0.558 175.532 176.117 -0.046 0.000 0.992 112 I CA -0.471 60.807 61.300 -0.036 0.000 1.154 112 I CB 1.638 39.621 38.000 -0.027 0.000 1.315 112 I HN 0.473 nan 8.210 nan 0.000 0.448 113 I N 5.329 125.870 120.570 -0.048 0.000 2.362 113 I HA 0.378 4.548 4.170 0.000 0.000 0.289 113 I C 0.161 176.256 176.117 -0.036 0.000 0.994 113 I CA -0.151 61.116 61.300 -0.055 0.000 1.158 113 I CB 1.862 39.816 38.000 -0.077 0.000 1.315 113 I HN 0.530 nan 8.210 nan 0.000 0.451 114 T N 4.589 119.126 114.554 -0.030 0.000 2.807 114 T HA 0.708 5.058 4.350 0.000 0.000 0.277 114 T C -1.324 173.358 174.700 -0.030 0.000 1.006 114 T CA -0.429 61.654 62.100 -0.029 0.000 1.006 114 T CB 1.651 70.504 68.868 -0.026 0.000 1.274 114 T HN 0.722 nan 8.240 nan 0.000 0.569 115 E N 0.243 120.417 120.200 -0.043 0.000 2.390 115 E HA 0.455 4.805 4.350 0.000 0.000 0.277 115 E C -2.498 174.072 176.600 -0.050 0.000 0.939 115 E CA -1.637 54.734 56.400 -0.049 0.000 0.769 115 E CB 0.956 30.605 29.700 -0.086 0.000 1.251 115 E HN 0.200 nan 8.360 nan 0.000 0.450 116 P HA -0.205 nan 4.420 nan 0.000 0.218 116 P C 0.753 178.030 177.300 -0.038 0.000 1.146 116 P CA 1.608 64.688 63.100 -0.032 0.000 0.813 116 P CB -0.180 31.503 31.700 -0.028 0.000 0.778 117 T N -2.508 112.013 114.554 -0.055 0.000 3.393 117 T HA 0.113 4.463 4.350 0.000 0.000 0.248 117 T C 0.665 175.332 174.700 -0.056 0.000 0.992 117 T CA -0.591 61.476 62.100 -0.054 0.000 0.929 117 T CB -0.491 68.338 68.868 -0.065 0.000 1.065 117 T HN 0.020 nan 8.240 nan 0.000 0.597 118 R N 0.296 120.766 120.500 -0.049 0.000 2.740 118 R HA 0.410 4.750 4.340 0.000 0.000 0.282 118 R C -0.089 176.195 176.300 -0.027 0.000 0.969 118 R CA -0.595 55.479 56.100 -0.043 0.000 0.918 118 R CB 1.150 31.416 30.300 -0.057 0.000 1.175 118 R HN -0.044 nan 8.270 nan 0.000 0.464 119 N N 0.792 119.480 118.700 -0.019 0.000 2.039 119 N HA -0.078 4.662 4.740 0.000 0.000 0.193 119 N C -0.163 175.336 175.510 -0.017 0.000 1.044 119 N CA 1.608 54.650 53.050 -0.013 0.000 0.847 119 N CB -0.639 37.844 38.487 -0.007 0.000 1.030 119 N HN 0.635 nan 8.380 nan 0.000 0.422 120 T N 3.682 118.224 114.554 -0.021 0.000 2.800 120 T HA 0.057 4.407 4.350 0.000 0.000 0.283 120 T C -2.418 172.270 174.700 -0.019 0.000 0.999 120 T CA -0.701 61.386 62.100 -0.022 0.000 1.176 120 T CB 0.372 69.223 68.868 -0.028 0.000 0.973 120 T HN 0.106 nan 8.240 nan 0.000 0.519 121 P HA 0.146 nan 4.420 nan 0.000 0.264 121 P C 1.028 178.319 177.300 -0.014 0.000 1.193 121 P CA -0.227 62.864 63.100 -0.014 0.000 0.763 121 P CB 0.404 32.096 31.700 -0.013 0.000 0.810 122 I N 2.859 123.421 120.570 -0.013 0.000 2.423 122 I HA -0.252 3.918 4.170 0.000 0.000 0.254 122 I C 1.606 177.718 176.117 -0.009 0.000 1.151 122 I CA 1.533 62.826 61.300 -0.011 0.000 1.421 122 I CB 0.100 38.096 38.000 -0.007 0.000 1.079 122 I HN 0.419 nan 8.210 nan 0.000 0.431 123 E N -0.022 120.172 120.200 -0.009 0.000 2.208 123 E HA -0.176 4.175 4.350 0.000 0.000 0.193 123 E C 2.096 178.690 176.600 -0.009 0.000 0.988 123 E CA 0.320 56.716 56.400 -0.008 0.000 0.828 123 E CB 0.001 29.696 29.700 -0.008 0.000 0.763 123 E HN 0.379 nan 8.360 nan 0.000 0.478 124 R N 0.684 121.177 120.500 -0.012 0.000 2.093 124 R HA 0.003 4.344 4.340 0.000 0.000 0.224 124 R C 2.331 178.622 176.300 -0.015 0.000 1.101 124 R CA 0.521 56.613 56.100 -0.013 0.000 0.979 124 R CB -0.187 30.104 30.300 -0.016 0.000 0.877 124 R HN 0.206 nan 8.270 nan 0.000 0.441 125 L N 0.308 121.522 121.223 -0.016 0.000 2.093 125 L HA -0.113 4.227 4.340 0.000 0.000 0.208 125 L C 2.234 179.096 176.870 -0.013 0.000 1.085 125 L CA 1.221 56.051 54.840 -0.017 0.000 0.755 125 L CB -0.423 41.625 42.059 -0.018 0.000 0.904 125 L HN 0.159 nan 8.230 nan 0.000 0.435 126 E N 0.870 121.065 120.200 -0.009 0.000 2.130 126 E HA -0.246 4.104 4.350 0.000 0.000 0.196 126 E C 1.868 178.464 176.600 -0.006 0.000 0.998 126 E CA 1.502 57.898 56.400 -0.006 0.000 0.806 126 E CB 0.010 29.708 29.700 -0.004 0.000 0.738 126 E HN 0.560 nan 8.360 nan 0.000 0.459 127 K N -0.023 120.372 120.400 -0.008 0.000 2.487 127 K HA 0.048 4.369 4.320 0.000 0.000 0.192 127 K C 1.722 178.317 176.600 -0.009 0.000 1.027 127 K CA 0.460 56.742 56.287 -0.007 0.000 1.054 127 K CB 0.245 32.740 32.500 -0.007 0.000 0.824 127 K HN 0.170 nan 8.250 nan 0.000 0.510 128 I N 1.177 121.741 120.570 -0.011 0.000 2.339 128 I HA 0.003 4.173 4.170 0.000 0.000 0.245 128 I C 1.110 177.221 176.117 -0.011 0.000 1.096 128 I CA 0.386 61.679 61.300 -0.012 0.000 1.408 128 I CB 0.113 38.103 38.000 -0.016 0.000 1.092 128 I HN 0.194 nan 8.210 nan 0.000 0.423 129 A N -0.405 122.409 122.820 -0.011 0.000 2.586 129 A HA 0.595 4.915 4.320 0.000 0.000 0.290 129 A C -2.740 174.839 177.584 -0.009 0.000 1.086 129 A CA -1.030 51.001 52.037 -0.010 0.000 0.665 129 A CB 0.230 19.222 19.000 -0.013 0.000 1.279 129 A HN -0.195 nan 8.150 nan 0.000 0.423 130 P HA 0.253 nan 4.420 nan 0.000 0.262 130 P C -0.551 176.744 177.300 -0.009 0.000 1.182 130 P CA 0.849 63.947 63.100 -0.004 0.000 0.761 130 P CB 0.418 32.116 31.700 -0.004 0.000 0.795 131 T N 2.581 117.135 114.554 -0.000 0.000 2.841 131 T HA 0.510 4.860 4.350 0.000 0.000 0.285 131 T C -0.213 174.497 174.700 0.016 0.000 0.991 131 T CA -0.562 61.536 62.100 -0.003 0.000 0.966 131 T CB 1.054 69.919 68.868 -0.004 0.000 0.962 131 T HN 0.243 nan 8.240 nan 0.000 0.438 132 V N 0.286 120.206 119.914 0.010 0.000 2.864 132 V HA 0.949 5.069 4.120 0.000 0.000 0.314 132 V C -0.236 175.882 176.094 0.039 0.000 1.073 132 V CA -0.872 61.462 62.300 0.057 0.000 0.956 132 V CB 2.068 33.942 31.823 0.085 0.000 1.023 132 V HN 0.789 nan 8.190 nan 0.000 0.435 133 S N 3.792 119.532 115.700 0.068 0.000 2.478 133 S HA 0.770 5.240 4.470 0.000 0.000 0.312 133 S C -0.864 173.776 174.600 0.067 0.000 1.094 133 S CA -0.667 57.557 58.200 0.041 0.000 1.081 133 S CB 0.728 63.940 63.200 0.020 0.000 1.007 133 S HN 0.678 nan 8.310 nan 0.000 0.475 134 I N 4.189 124.784 120.570 0.042 0.000 2.378 134 I HA 0.439 4.610 4.170 0.000 0.000 0.291 134 I C -0.280 175.852 176.117 0.026 0.000 0.992 134 I CA -0.741 60.591 61.300 0.054 0.000 1.154 134 I CB 1.632 39.657 38.000 0.042 0.000 1.315 134 I HN 0.636 nan 8.210 nan 0.000 0.448 135 D N 5.261 125.676 120.400 0.025 0.000 2.349 135 D HA 0.136 4.776 4.640 0.000 0.000 0.232 135 D C 1.362 177.665 176.300 0.005 0.000 1.071 135 D CA -0.175 53.825 54.000 0.001 0.000 0.832 135 D CB 0.990 41.770 40.800 -0.034 0.000 1.086 135 D HN 0.543 nan 8.370 nan 0.000 0.504 136 H N 4.277 123.316 119.070 -0.052 0.000 2.521 136 H HA -0.026 4.530 4.556 0.000 0.000 0.286 136 H C 1.251 176.558 175.328 -0.035 0.000 1.034 136 H CA 0.554 56.576 56.048 -0.043 0.000 1.278 136 H CB 0.204 29.930 29.762 -0.059 0.000 1.386 136 H HN 0.403 nan 8.280 nan 0.000 0.567 137 L N 1.151 122.043 121.223 -0.551 0.000 2.201 137 L HA -0.070 4.270 4.340 0.000 0.000 0.212 137 L C 0.890 177.638 176.870 -0.203 0.000 1.105 137 L CA 0.925 55.498 54.840 -0.446 0.000 0.775 137 L CB -0.166 41.679 42.059 -0.356 0.000 0.913 137 L HN 0.231 nan 8.230 nan 0.000 0.440 138 K N 0.607 120.928 120.400 -0.131 0.000 2.231 138 K HA 0.426 4.746 4.320 0.000 0.000 0.275 138 K C 0.740 177.314 176.600 -0.042 0.000 1.105 138 K CA 0.359 56.601 56.287 -0.074 0.000 0.931 138 K CB 0.777 33.244 32.500 -0.055 0.000 1.296 138 K HN 0.149 nan 8.250 nan 0.000 0.446 139 G N 2.075 110.852 108.800 -0.039 0.000 2.217 139 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 139 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 139 G C 0.666 175.570 174.900 0.006 0.000 0.990 139 G CA -0.040 45.053 45.100 -0.012 0.000 0.627 139 G HN 1.335 nan 8.290 nan 0.000 0.522 140 G N -0.338 108.469 108.800 0.012 0.000 2.553 140 G HA2 0.217 4.177 3.960 0.000 0.000 0.242 140 G HA3 0.217 4.177 3.960 0.000 0.000 0.242 140 G C 1.359 176.307 174.900 0.080 0.000 1.277 140 G CA 2.003 47.134 45.100 0.053 0.000 0.910 140 G HN 1.919 nan 8.290 nan 0.000 0.576 141 A N 0.295 123.157 122.820 0.070 0.000 1.858 141 A HA 0.169 4.489 4.320 0.000 0.000 0.216 141 A C 0.725 178.391 177.584 0.135 0.000 1.190 141 A CA 3.259 55.359 52.037 0.105 0.000 0.617 141 A CB -1.514 17.494 19.000 0.013 0.000 0.827 141 A HN 0.578 nan 8.150 nan 0.000 0.443 142 P HA -0.182 nan 4.420 nan 0.000 0.216 142 P C 1.332 178.707 177.300 0.126 0.000 1.154 142 P CA 1.434 64.566 63.100 0.053 0.000 0.865 142 P CB -0.020 31.697 31.700 0.029 0.000 0.789 143 E N -0.877 119.382 120.200 0.099 0.000 2.072 143 E HA -0.063 4.287 4.350 0.000 0.000 0.190 143 E C 2.182 178.851 176.600 0.115 0.000 0.982 143 E CA 0.687 57.144 56.400 0.095 0.000 0.803 143 E CB -0.678 29.057 29.700 0.058 0.000 0.755 143 E HN 0.272 nan 8.360 nan 0.000 0.453 144 I N 0.370 121.007 120.570 0.112 0.000 2.151 144 I HA -0.331 3.839 4.170 0.000 0.000 0.243 144 I C 2.276 178.422 176.117 0.048 0.000 1.080 144 I CA 1.454 62.794 61.300 0.067 0.000 1.339 144 I CB -0.363 37.657 38.000 0.033 0.000 1.039 144 I HN 0.130 nan 8.210 nan 0.000 0.409 145 Y N 0.333 120.660 120.300 0.046 0.000 2.242 145 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 145 Y C 2.772 178.731 175.900 0.098 0.000 1.137 145 Y CA 1.502 59.653 58.100 0.085 0.000 1.181 145 Y CB -0.396 38.142 38.460 0.131 0.000 0.989 145 Y HN 0.064 nan 8.280 nan 0.000 0.527 146 R N 0.783 121.428 120.500 0.242 0.000 2.073 146 R HA -0.179 4.161 4.340 0.000 0.000 0.234 146 R C 2.012 178.403 176.300 0.152 0.000 1.134 146 R CA 1.726 57.932 56.100 0.177 0.000 0.952 146 R CB -0.119 30.267 30.300 0.143 0.000 0.850 146 R HN 0.266 nan 8.270 nan 0.000 0.433 147 K N 0.332 120.825 120.400 0.155 0.000 2.026 147 K HA -0.118 4.202 4.320 0.000 0.000 0.208 147 K C 2.192 178.849 176.600 0.095 0.000 1.048 147 K CA 1.499 57.918 56.287 0.220 0.000 0.929 147 K CB -0.163 32.492 32.500 0.259 0.000 0.713 147 K HN 0.202 nan 8.250 nan 0.000 0.439 148 L N 0.409 121.632 121.223 -0.001 0.000 2.083 148 L HA -0.180 4.160 4.340 0.000 0.000 0.209 148 L C 2.571 179.408 176.870 -0.055 0.000 1.083 148 L CA 1.044 55.826 54.840 -0.096 0.000 0.752 148 L CB -0.557 41.418 42.059 -0.140 0.000 0.899 148 L HN 0.232 nan 8.230 nan 0.000 0.433 149 A N -0.336 122.501 122.820 0.028 0.000 1.933 149 A HA -0.258 4.062 4.320 0.000 0.000 0.218 149 A C 2.272 179.872 177.584 0.027 0.000 1.175 149 A CA 1.839 53.906 52.037 0.049 0.000 0.628 149 A CB -0.470 18.592 19.000 0.103 0.000 0.814 149 A HN 0.469 nan 8.150 nan 0.000 0.444 150 E N -0.787 119.445 120.200 0.053 0.000 2.106 150 E HA -0.166 4.185 4.350 0.000 0.000 0.192 150 E C 1.847 178.445 176.600 -0.004 0.000 0.984 150 E CA 1.122 57.564 56.400 0.070 0.000 0.806 150 E CB -0.126 29.684 29.700 0.182 0.000 0.750 150 E HN 0.440 nan 8.360 nan 0.000 0.458 151 L N 0.599 121.741 121.223 -0.135 0.000 2.156 151 L HA -0.073 4.267 4.340 0.000 0.000 0.208 151 L C 2.274 179.012 176.870 -0.220 0.000 1.095 151 L CA 2.206 56.830 54.840 -0.359 0.000 0.770 151 L CB -0.307 41.347 42.059 -0.675 0.000 0.914 151 L HN 0.253 nan 8.230 nan 0.000 0.439 152 T N -4.804 109.665 114.554 -0.141 0.000 3.023 152 T HA 0.358 4.708 4.350 0.000 0.000 0.253 152 T C 1.291 175.958 174.700 -0.055 0.000 1.038 152 T CA 0.217 62.265 62.100 -0.086 0.000 0.962 152 T CB 0.047 68.883 68.868 -0.052 0.000 1.018 152 T HN 0.483 nan 8.240 nan 0.000 0.521 153 G N 2.193 110.940 108.800 -0.088 0.000 2.198 153 G HA2 -0.250 3.711 3.960 0.000 0.000 0.257 153 G HA3 -0.250 3.711 3.960 0.000 0.000 0.257 153 G C 0.402 175.347 174.900 0.074 0.000 1.042 153 G CA 0.390 45.432 45.100 -0.096 0.000 0.791 153 G HN 1.123 nan 8.290 nan 0.000 0.502 154 T N -3.126 111.462 114.554 0.056 0.000 3.275 154 T HA 0.469 4.819 4.350 0.000 0.000 0.265 154 T C 1.455 176.193 174.700 0.065 0.000 0.978 154 T CA 0.390 62.532 62.100 0.071 0.000 0.923 154 T CB 0.688 69.592 68.868 0.060 0.000 1.126 154 T HN 0.274 nan 8.240 nan 0.000 0.538 155 Q N 1.799 121.636 119.800 0.062 0.000 2.124 155 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 155 Q C 2.580 178.608 176.000 0.047 0.000 0.977 155 Q CA 2.019 57.858 55.803 0.060 0.000 0.850 155 Q CB -0.289 28.482 28.738 0.055 0.000 0.901 155 Q HN 0.786 nan 8.270 nan 0.000 0.429 156 S N -0.150 115.575 115.700 0.042 0.000 2.383 156 S HA -0.206 4.264 4.470 0.000 0.000 0.227 156 S C 1.881 176.485 174.600 0.007 0.000 1.026 156 S CA 0.990 59.205 58.200 0.024 0.000 0.981 156 S CB -0.206 63.009 63.200 0.025 0.000 0.818 156 S HN 0.240 nan 8.310 nan 0.000 0.472 157 Q N 0.877 120.685 119.800 0.013 0.000 2.084 157 Q HA 0.086 4.426 4.340 0.000 0.000 0.202 157 Q C 2.174 178.149 176.000 -0.042 0.000 0.978 157 Q CA 1.355 57.153 55.803 -0.008 0.000 0.844 157 Q CB -0.607 28.140 28.738 0.016 0.000 0.898 157 Q HN 0.521 nan 8.270 nan 0.000 0.426 158 L N 0.340 121.563 121.223 0.001 0.000 2.042 158 L HA -0.152 4.188 4.340 0.000 0.000 0.210 158 L C 2.014 178.836 176.870 -0.079 0.000 1.076 158 L CA 2.162 56.997 54.840 -0.009 0.000 0.749 158 L CB -0.979 41.149 42.059 0.115 0.000 0.893 158 L HN 0.197 nan 8.230 nan 0.000 0.432 159 A N -0.346 122.457 122.820 -0.029 0.000 1.908 159 A HA -0.215 4.106 4.320 0.000 0.000 0.218 159 A C 2.286 179.828 177.584 -0.070 0.000 1.181 159 A CA 2.224 54.244 52.037 -0.028 0.000 0.627 159 A CB -0.902 18.097 19.000 -0.003 0.000 0.818 159 A HN 0.534 nan 8.150 nan 0.000 0.445 160 I N -0.544 119.973 120.570 -0.090 0.000 2.202 160 I HA -0.250 3.921 4.170 0.000 0.000 0.242 160 I C 2.374 178.375 176.117 -0.193 0.000 1.091 160 I CA 1.091 62.328 61.300 -0.106 0.000 1.368 160 I CB -0.297 37.654 38.000 -0.082 0.000 1.058 160 I HN 0.293 nan 8.210 nan 0.000 0.410 161 L N 0.186 121.197 121.223 -0.353 0.000 2.046 161 L HA -0.224 4.116 4.340 0.000 0.000 0.208 161 L C 2.461 178.929 176.870 -0.669 0.000 1.077 161 L CA 1.504 55.910 54.840 -0.723 0.000 0.747 161 L CB -0.542 40.689 42.059 -1.380 0.000 0.896 161 L HN 0.240 nan 8.230 nan 0.000 0.432 162 E N -0.386 119.571 120.200 -0.405 0.000 2.106 162 E HA -0.253 4.097 4.350 0.000 0.000 0.192 162 E C 2.204 178.824 176.600 0.034 0.000 0.984 162 E CA 0.798 57.187 56.400 -0.018 0.000 0.806 162 E CB 0.030 29.771 29.700 0.069 0.000 0.750 162 E HN 0.188 nan 8.360 nan 0.000 0.458 163 R N 1.426 121.908 120.500 -0.030 0.000 2.091 163 R HA -0.132 4.208 4.340 0.000 0.000 0.238 163 R C 2.112 178.410 176.300 -0.003 0.000 1.136 163 R CA 1.778 57.870 56.100 -0.015 0.000 0.959 163 R CB -0.273 30.011 30.300 -0.028 0.000 0.856 163 R HN -0.001 nan 8.270 nan 0.000 0.437 164 R N -1.210 119.281 120.500 -0.016 0.000 2.081 164 R HA -0.193 4.147 4.340 0.000 0.000 0.235 164 R C 1.989 178.354 176.300 0.108 0.000 1.131 164 R CA 1.650 57.762 56.100 0.020 0.000 0.960 164 R CB -0.553 29.743 30.300 -0.005 0.000 0.856 164 R HN 0.359 nan 8.270 nan 0.000 0.436 165 Y N 1.524 121.836 120.300 0.021 0.000 2.224 165 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 165 Y C 2.225 178.156 175.900 0.053 0.000 1.146 165 Y CA 1.526 59.679 58.100 0.088 0.000 1.182 165 Y CB -0.211 38.373 38.460 0.207 0.000 0.983 165 Y HN 0.117 nan 8.280 nan 0.000 0.524 166 Q N -0.180 119.578 119.800 -0.069 0.000 2.050 166 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 166 Q C 2.552 178.479 176.000 -0.121 0.000 0.980 166 Q CA 1.560 57.272 55.803 -0.151 0.000 0.840 166 Q CB -0.684 28.015 28.738 -0.064 0.000 0.898 166 Q HN 0.582 nan 8.270 nan 0.000 0.424 167 A N 0.929 123.715 122.820 -0.056 0.000 1.908 167 A HA -0.251 4.070 4.320 0.000 0.000 0.218 167 A C 2.057 179.619 177.584 -0.037 0.000 1.181 167 A CA 1.701 53.716 52.037 -0.037 0.000 0.627 167 A CB -0.525 18.468 19.000 -0.013 0.000 0.818 167 A HN 0.420 nan 8.150 nan 0.000 0.445 168 Q N -0.774 119.014 119.800 -0.021 0.000 2.084 168 Q HA -0.104 4.237 4.340 0.000 0.000 0.202 168 Q C 2.007 177.978 176.000 -0.048 0.000 0.978 168 Q CA 1.264 57.070 55.803 0.005 0.000 0.844 168 Q CB -0.240 28.557 28.738 0.099 0.000 0.898 168 Q HN 0.574 nan 8.270 nan 0.000 0.426 169 I N 1.341 121.810 120.570 -0.168 0.000 2.202 169 I HA -0.251 3.919 4.170 0.000 0.000 0.242 169 I C 1.698 177.745 176.117 -0.116 0.000 1.091 169 I CA 1.466 62.654 61.300 -0.188 0.000 1.368 169 I CB -1.261 36.516 38.000 -0.371 0.000 1.058 169 I HN 0.311 nan 8.210 nan 0.000 0.410 170 N N 0.803 119.437 118.700 -0.109 0.000 2.104 170 N HA -0.180 4.560 4.740 0.000 0.000 0.190 170 N C 1.935 177.414 175.510 -0.051 0.000 1.024 170 N CA 1.363 54.369 53.050 -0.075 0.000 0.853 170 N CB -0.096 38.353 38.487 -0.063 0.000 1.008 170 N HN 0.349 nan 8.380 nan 0.000 0.424 171 A N 1.341 124.139 122.820 -0.037 0.000 1.883 171 A HA -0.141 4.179 4.320 0.000 0.000 0.217 171 A C 2.133 179.709 177.584 -0.013 0.000 1.186 171 A CA 1.056 53.083 52.037 -0.018 0.000 0.624 171 A CB -0.759 18.238 19.000 -0.004 0.000 0.822 171 A HN 0.221 nan 8.150 nan 0.000 0.444 172 L N -0.088 121.129 121.223 -0.009 0.000 1.989 172 L HA -0.155 4.185 4.340 0.000 0.000 0.211 172 L C 2.224 179.075 176.870 -0.031 0.000 1.071 172 L CA 2.395 57.240 54.840 0.008 0.000 0.749 172 L CB -0.754 41.330 42.059 0.041 0.000 0.890 172 L HN 0.380 nan 8.230 nan 0.000 0.431 173 K N -0.705 119.652 120.400 -0.072 0.000 2.103 173 K HA -0.084 4.236 4.320 0.000 0.000 0.207 173 K C 1.938 178.491 176.600 -0.079 0.000 1.048 173 K CA 1.313 57.533 56.287 -0.111 0.000 0.930 173 K CB -0.383 32.048 32.500 -0.115 0.000 0.716 173 K HN 0.464 nan 8.250 nan 0.000 0.444 174 A N 0.424 123.213 122.820 -0.051 0.000 2.168 174 A HA -0.062 4.259 4.320 0.000 0.000 0.215 174 A C 1.891 179.462 177.584 -0.023 0.000 1.152 174 A CA 1.310 53.325 52.037 -0.035 0.000 0.716 174 A CB -0.416 18.568 19.000 -0.027 0.000 0.794 174 A HN 0.194 nan 8.150 nan 0.000 0.465 175 T N -0.389 114.155 114.554 -0.018 0.000 2.937 175 T HA 0.281 4.631 4.350 0.000 0.000 0.260 175 T C 0.294 174.996 174.700 0.003 0.000 1.051 175 T CA 1.368 63.468 62.100 0.000 0.000 1.141 175 T CB -0.306 68.571 68.868 0.015 0.000 0.879 175 T HN 0.486 nan 8.240 nan 0.000 0.459 176 L N -1.580 119.636 121.223 -0.011 0.000 2.630 176 L HA 0.669 5.009 4.340 0.000 0.000 0.258 176 L C -1.497 175.342 176.870 -0.051 0.000 1.072 176 L CA -1.470 53.367 54.840 -0.006 0.000 0.885 176 L CB 0.461 42.543 42.059 0.038 0.000 1.502 176 L HN -0.360 nan 8.230 nan 0.000 0.406 177 D N 0.056 120.434 120.400 -0.038 0.000 2.422 177 D HA 0.301 4.942 4.640 0.000 0.000 0.227 177 D C 1.016 177.248 176.300 -0.114 0.000 1.190 177 D CA 0.653 54.611 54.000 -0.070 0.000 0.905 177 D CB 0.993 41.773 40.800 -0.033 0.000 1.034 177 D HN 0.731 nan 8.370 nan 0.000 0.507 178 S N 2.674 118.207 115.700 -0.278 0.000 2.428 178 S HA -0.164 4.306 4.470 0.000 0.000 0.230 178 S C 1.577 175.958 174.600 -0.364 0.000 1.014 178 S CA 0.434 58.274 58.200 -0.600 0.000 0.957 178 S CB -0.155 62.276 63.200 -1.283 0.000 0.784 178 S HN 0.554 nan 8.310 nan 0.000 0.499 179 Q N 0.763 120.436 119.800 -0.212 0.000 2.515 179 Q HA 0.144 4.484 4.340 0.000 0.000 0.212 179 Q C 1.750 177.732 176.000 -0.030 0.000 0.970 179 Q CA 0.498 56.243 55.803 -0.097 0.000 0.941 179 Q CB -0.005 28.691 28.738 -0.071 0.000 0.998 179 Q HN 0.593 nan 8.270 nan 0.000 0.518 180 K N -0.260 120.130 120.400 -0.016 0.000 2.353 180 K HA 0.169 4.489 4.320 0.000 0.000 0.195 180 K C -0.401 176.246 176.600 0.077 0.000 1.031 180 K CA 0.040 56.343 56.287 0.026 0.000 1.079 180 K CB 0.620 33.134 32.500 0.022 0.000 0.857 180 K HN 0.077 nan 8.250 nan 0.000 0.535 181 I N 1.591 122.240 120.570 0.132 0.000 2.433 181 I HA 0.093 4.263 4.170 0.000 0.000 0.292 181 I C -0.194 176.057 176.117 0.223 0.000 1.001 181 I CA -0.879 60.565 61.300 0.240 0.000 1.119 181 I CB 2.062 40.311 38.000 0.415 0.000 1.289 181 I HN -0.029 nan 8.210 nan 0.000 0.438 182 T N 4.092 118.729 114.554 0.138 0.000 2.837 182 T HA 0.733 5.083 4.350 0.000 0.000 0.285 182 T C -0.234 174.492 174.700 0.043 0.000 0.984 182 T CA -0.642 61.485 62.100 0.045 0.000 1.049 182 T CB 1.417 70.304 68.868 0.032 0.000 0.947 182 T HN 0.442 nan 8.240 nan 0.000 0.472 183 V N -0.291 119.554 119.914 -0.116 0.000 3.102 183 V HA 1.001 5.122 4.120 0.000 0.000 0.312 183 V C -0.354 175.777 176.094 0.060 0.000 1.135 183 V CA -0.688 61.593 62.300 -0.032 0.000 1.022 183 V CB 1.576 33.288 31.823 -0.186 0.000 1.056 183 V HN 1.380 nan 8.190 nan 0.000 0.436 184 S N 1.109 116.948 115.700 0.232 0.000 2.556 184 S HA 0.852 5.322 4.470 0.000 0.000 0.271 184 S C -1.377 173.388 174.600 0.276 0.000 1.135 184 S CA -0.521 57.853 58.200 0.290 0.000 0.858 184 S CB 1.922 65.249 63.200 0.211 0.000 1.114 184 S HN 1.575 nan 8.310 nan 0.000 0.468 185 V N 3.545 123.578 119.914 0.198 0.000 2.483 185 V HA 0.616 4.736 4.120 0.000 0.000 0.297 185 V C -0.057 176.052 176.094 0.025 0.000 1.027 185 V CA -0.635 61.704 62.300 0.066 0.000 0.855 185 V CB 0.903 32.691 31.823 -0.058 0.000 0.995 185 V HN 0.978 nan 8.190 nan 0.000 0.424 186 I N 2.009 122.582 120.570 0.004 0.000 2.957 186 I HA 0.885 5.055 4.170 0.000 0.000 0.310 186 I C -0.831 175.278 176.117 -0.014 0.000 1.063 186 I CA -0.813 60.505 61.300 0.030 0.000 1.033 186 I CB 2.344 40.394 38.000 0.082 0.000 1.230 186 I HN 0.688 nan 8.210 nan 0.000 0.447 187 Q N 3.228 123.046 119.800 0.030 0.000 2.263 187 Q HA 0.637 4.978 4.340 0.000 0.000 0.262 187 Q C -1.197 174.820 176.000 0.029 0.000 0.984 187 Q CA -0.692 55.136 55.803 0.042 0.000 0.813 187 Q CB 2.203 31.016 28.738 0.126 0.000 1.299 187 Q HN 1.040 nan 8.270 nan 0.000 0.428 188 A N 3.481 126.295 122.820 -0.010 0.000 2.546 188 A HA 0.236 4.556 4.320 0.000 0.000 0.243 188 A C -0.217 177.375 177.584 0.014 0.000 1.063 188 A CA 0.364 52.383 52.037 -0.029 0.000 0.757 188 A CB -0.035 18.919 19.000 -0.076 0.000 0.991 188 A HN 0.682 nan 8.150 nan 0.000 0.503 189 N N 1.620 120.328 118.700 0.015 0.000 2.675 189 N HA 0.171 4.911 4.740 0.000 0.000 0.254 189 N C -0.798 174.724 175.510 0.020 0.000 1.224 189 N CA -0.239 52.829 53.050 0.030 0.000 0.777 189 N CB 0.311 38.825 38.487 0.045 0.000 1.256 189 N HN 0.532 nan 8.380 nan 0.000 0.531 190 Q N 1.745 121.554 119.800 0.016 0.000 2.447 190 Q HA -0.182 4.159 4.340 0.000 0.000 0.348 190 Q C 0.903 176.908 176.000 0.008 0.000 1.421 190 Q CA 1.532 57.343 55.803 0.013 0.000 0.978 190 Q CB -1.766 26.983 28.738 0.018 0.000 1.191 190 Q HN 1.120 nan 8.270 nan 0.000 0.371 191 G N -0.794 108.006 108.800 -0.001 0.000 2.199 191 G HA2 -0.344 3.616 3.960 0.000 0.000 0.254 191 G HA3 -0.344 3.616 3.960 0.000 0.000 0.254 191 G C 0.190 175.090 174.900 0.001 0.000 0.982 191 G CA 0.872 45.970 45.100 -0.003 0.000 0.632 191 G HN 0.614 nan 8.290 nan 0.000 0.529 192 K N -0.404 119.999 120.400 0.006 0.000 2.349 192 K HA 0.840 5.160 4.320 0.000 0.000 0.243 192 K C -0.736 175.871 176.600 0.013 0.000 1.058 192 K CA -1.274 55.022 56.287 0.015 0.000 0.871 192 K CB 1.849 34.364 32.500 0.025 0.000 1.337 192 K HN 0.048 nan 8.250 nan 0.000 0.469 193 I N 1.841 122.427 120.570 0.026 0.000 2.362 193 I HA 0.230 4.400 4.170 0.000 0.000 0.289 193 I C -0.258 175.888 176.117 0.048 0.000 0.994 193 I CA -0.613 60.706 61.300 0.030 0.000 1.158 193 I CB 0.857 38.881 38.000 0.040 0.000 1.315 193 I HN 0.683 nan 8.210 nan 0.000 0.451 194 N N 5.335 124.070 118.700 0.058 0.000 2.498 194 N HA 0.592 5.332 4.740 0.000 0.000 0.287 194 N C -1.011 174.555 175.510 0.093 0.000 1.097 194 N CA -0.109 52.987 53.050 0.075 0.000 0.973 194 N CB 2.165 40.705 38.487 0.087 0.000 1.153 194 N HN 0.318 nan 8.380 nan 0.000 0.472 198 S N 0.121 115.770 115.700 -0.086 0.000 2.736 198 S HA 0.238 4.708 4.470 0.000 0.000 0.285 198 S C -1.831 172.710 174.600 -0.099 0.000 1.163 198 S CA -0.533 57.585 58.200 -0.138 0.000 1.025 198 S CB 0.292 63.458 63.200 -0.056 0.000 1.030 198 S HN 0.370 nan 8.310 nan 0.000 0.486 199 Y N 7.986 128.191 120.300 -0.158 0.000 2.594 199 Y HA 0.243 4.793 4.550 0.000 0.000 0.344 199 Y C 1.183 177.038 175.900 -0.075 0.000 1.185 199 Y CA 0.541 58.557 58.100 -0.141 0.000 1.565 199 Y CB -0.660 37.794 38.460 -0.011 0.000 1.415 199 Y HN 0.922 nan 8.280 nan 0.000 0.488 200 H N -0.142 118.825 119.070 -0.172 0.000 1.452 200 H HA -0.377 4.179 4.556 0.000 0.000 0.090 200 H C 1.803 177.095 175.328 -0.061 0.000 1.001 200 H CA 1.283 57.235 56.048 -0.160 0.000 1.901 200 H CB -1.325 28.265 29.762 -0.287 0.000 2.257 200 H HN 0.515 nan 8.280 nan 0.000 0.961 201 S N 0.500 116.264 115.700 0.106 0.000 2.368 201 S HA -0.084 4.386 4.470 0.000 0.000 0.224 201 S C 2.166 176.793 174.600 0.045 0.000 1.029 201 S CA 1.532 59.743 58.200 0.018 0.000 0.988 201 S CB -0.320 62.868 63.200 -0.020 0.000 0.838 201 S HN 0.341 nan 8.310 nan 0.000 0.462 202 L N 1.666 122.954 121.223 0.109 0.000 2.046 202 L HA 0.138 4.478 4.340 0.000 0.000 0.208 202 L C 2.254 179.144 176.870 0.033 0.000 1.077 202 L CA 2.307 57.175 54.840 0.047 0.000 0.747 202 L CB -1.320 40.776 42.059 0.063 0.000 0.896 202 L HN 0.347 nan 8.230 nan 0.000 0.432 203 G N -0.972 107.896 108.800 0.114 0.000 2.408 203 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 203 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 203 G C 1.797 176.745 174.900 0.080 0.000 1.150 203 G CA 0.639 45.789 45.100 0.084 0.000 0.776 203 G HN 0.428 nan 8.290 nan 0.000 0.542 204 R N -0.072 120.465 120.500 0.062 0.000 2.096 204 R HA -0.021 4.319 4.340 0.000 0.000 0.235 204 R C 2.438 178.833 176.300 0.158 0.000 1.127 204 R CA 1.369 57.518 56.100 0.081 0.000 0.968 204 R CB -0.255 30.061 30.300 0.027 0.000 0.861 204 R HN 0.256 nan 8.270 nan 0.000 0.440 205 V N 1.070 121.074 119.914 0.150 0.000 2.379 205 V HA -0.189 3.931 4.120 0.000 0.000 0.245 205 V C 2.324 178.544 176.094 0.209 0.000 1.044 205 V CA 1.429 63.852 62.300 0.204 0.000 1.036 205 V CB -0.321 31.594 31.823 0.153 0.000 0.664 205 V HN 0.311 nan 8.190 nan 0.000 0.453 206 L N -0.488 120.843 121.223 0.180 0.000 2.042 206 L HA -0.197 4.143 4.340 0.000 0.000 0.210 206 L C 2.820 179.974 176.870 0.474 0.000 1.076 206 L CA 1.776 56.792 54.840 0.293 0.000 0.749 206 L CB -0.584 41.566 42.059 0.153 0.000 0.893 206 L HN 0.246 nan 8.230 nan 0.000 0.432 207 R N -0.245 120.513 120.500 0.431 0.000 2.066 207 R HA -0.138 4.203 4.340 0.000 0.000 0.232 207 R C 1.940 178.376 176.300 0.227 0.000 1.131 207 R CA 1.491 57.817 56.100 0.376 0.000 0.955 207 R CB -0.453 29.962 30.300 0.192 0.000 0.851 207 R HN 0.333 nan 8.270 nan 0.000 0.432 208 D N 0.764 121.273 120.400 0.183 0.000 2.149 208 D HA -0.123 4.517 4.640 0.000 0.000 0.198 208 D C 1.591 177.915 176.300 0.040 0.000 0.990 208 D CA 1.408 55.473 54.000 0.108 0.000 0.839 208 D CB -0.130 40.750 40.800 0.132 0.000 0.948 208 D HN 0.252 nan 8.370 nan 0.000 0.460 209 A N -0.444 122.420 122.820 0.073 0.000 2.167 209 A HA 0.342 4.662 4.320 0.000 0.000 0.214 209 A C 1.756 179.209 177.584 -0.218 0.000 1.151 209 A CA 1.283 53.292 52.037 -0.046 0.000 0.735 209 A CB -0.172 18.868 19.000 0.067 0.000 0.802 209 A HN 0.281 nan 8.150 nan 0.000 0.467 210 G N -2.117 106.626 108.800 -0.096 0.000 2.131 210 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 210 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 210 G C -0.054 174.725 174.900 -0.201 0.000 0.990 210 G CA -0.077 44.945 45.100 -0.130 0.000 0.671 210 G HN 0.273 nan 8.290 nan 0.000 0.521 211 F N 0.853 120.768 119.950 -0.058 0.000 2.444 211 F HA 0.551 5.078 4.527 0.000 0.000 0.331 211 F C 1.588 177.220 175.800 -0.280 0.000 1.167 211 F CA -0.037 57.846 58.000 -0.196 0.000 1.262 211 F CB 0.542 39.349 39.000 -0.322 0.000 1.196 211 F HN 0.026 nan 8.300 nan 0.000 0.583 212 R N 1.238 121.693 120.500 -0.075 0.000 2.500 212 R HA 0.555 4.896 4.340 0.000 0.000 0.277 212 R C -1.333 174.750 176.300 -0.363 0.000 1.026 212 R CA -0.637 55.413 56.100 -0.083 0.000 1.058 212 R CB 0.857 31.167 30.300 0.016 0.000 1.078 212 R HN 0.399 nan 8.270 nan 0.000 0.509 213 F N 0.660 120.659 119.950 0.082 0.000 2.575 213 F HA 0.432 4.960 4.527 0.000 0.000 0.330 213 F C -1.811 174.018 175.800 0.049 0.000 1.056 213 F CA -2.735 55.299 58.000 0.058 0.000 0.964 213 F CB 0.998 40.005 39.000 0.011 0.000 1.258 213 F HN 0.265 nan 8.300 nan 0.000 0.484 214 P HA 0.138 nan 4.420 nan 0.000 0.269 214 P C -2.199 175.177 177.300 0.126 0.000 1.209 214 P CA -0.958 62.224 63.100 0.136 0.000 0.776 214 P CB 0.297 32.067 31.700 0.116 0.000 0.876 215 P HA -0.197 nan 4.420 nan 0.000 0.216 215 P C 1.453 178.795 177.300 0.069 0.000 1.154 215 P CA 0.978 64.123 63.100 0.075 0.000 0.865 215 P CB -0.147 31.587 31.700 0.056 0.000 0.789 216 L N -1.060 120.203 121.223 0.065 0.000 2.083 216 L HA -0.133 4.208 4.340 0.000 0.000 0.209 216 L C 2.161 179.068 176.870 0.060 0.000 1.083 216 L CA 1.723 56.599 54.840 0.059 0.000 0.752 216 L CB -0.899 41.193 42.059 0.056 0.000 0.899 216 L HN -0.096 nan 8.230 nan 0.000 0.433 217 I N -0.903 119.708 120.570 0.068 0.000 2.353 217 I HA -0.173 3.997 4.170 0.000 0.000 0.248 217 I C 2.170 178.283 176.117 -0.007 0.000 1.119 217 I CA 0.737 62.056 61.300 0.032 0.000 1.417 217 I CB -0.423 37.605 38.000 0.047 0.000 1.078 217 I HN 0.270 nan 8.210 nan 0.000 0.421 218 E N 0.714 120.933 120.200 0.033 0.000 2.268 218 E HA -0.117 4.233 4.350 0.000 0.000 0.195 218 E C 2.257 178.916 176.600 0.097 0.000 0.995 218 E CA 0.889 57.318 56.400 0.048 0.000 0.836 218 E CB -0.114 29.637 29.700 0.086 0.000 0.763 218 E HN 0.398 nan 8.360 nan 0.000 0.491 219 S N 0.811 116.558 115.700 0.078 0.000 2.428 219 S HA -0.004 4.466 4.470 0.000 0.000 0.230 219 S C 1.202 175.846 174.600 0.073 0.000 1.014 219 S CA 0.176 58.417 58.200 0.069 0.000 0.957 219 S CB -0.063 63.169 63.200 0.052 0.000 0.784 219 S HN 0.190 nan 8.310 nan 0.000 0.499 220 I N 4.053 124.681 120.570 0.096 0.000 2.598 220 I HA 0.095 4.265 4.170 0.000 0.000 0.284 220 I C -2.185 173.981 176.117 0.081 0.000 1.140 220 I CA -1.982 59.370 61.300 0.088 0.000 1.420 220 I CB 0.089 38.148 38.000 0.099 0.000 1.387 220 I HN -0.012 nan 8.210 nan 0.000 0.553 221 P HA 0.001 nan 4.420 nan 0.000 0.267 221 P C -0.510 176.647 177.300 -0.237 0.000 1.200 221 P CA -0.134 62.908 63.100 -0.095 0.000 0.772 221 P CB 0.326 31.984 31.700 -0.070 0.000 0.855 222 E N 1.005 120.935 120.200 -0.451 0.000 2.568 222 E HA 0.086 4.436 4.350 0.000 0.000 0.262 222 E C 1.267 177.695 176.600 -0.285 0.000 0.961 222 E CA 1.012 57.035 56.400 -0.628 0.000 0.945 222 E CB -0.374 29.047 29.700 -0.464 0.000 0.924 222 E HN 0.820 nan 8.360 nan 0.000 0.467 223 G N 2.320 110.995 108.800 -0.208 0.000 2.168 223 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 223 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 223 G C 0.467 175.320 174.900 -0.078 0.000 0.977 223 G CA 0.145 45.178 45.100 -0.111 0.000 0.659 223 G HN 0.820 nan 8.290 nan 0.000 0.533 224 G N -0.843 107.920 108.800 -0.062 0.000 2.820 224 G HA2 0.958 4.918 3.960 0.000 0.000 0.291 224 G HA3 0.958 4.918 3.960 0.000 0.000 0.291 224 G C -0.155 174.747 174.900 0.004 0.000 1.323 224 G CA -0.065 45.017 45.100 -0.029 0.000 1.055 224 G HN 1.162 nan 8.290 nan 0.000 0.520 228 V N -1.075 118.867 119.914 0.047 0.000 2.914 228 V HA 0.819 4.939 4.120 0.000 0.000 0.314 228 V C 0.273 176.397 176.094 0.051 0.000 1.084 228 V CA -0.630 61.700 62.300 0.050 0.000 0.963 228 V CB 1.872 33.729 31.823 0.057 0.000 1.025 228 V HN 0.538 nan 8.190 nan 0.000 0.432 229 S N 2.328 118.059 115.700 0.053 0.000 2.579 229 S HA 0.501 4.971 4.470 0.000 0.000 0.275 229 S C 1.425 176.070 174.600 0.076 0.000 1.345 229 S CA 0.215 58.448 58.200 0.055 0.000 1.031 229 S CB 1.144 64.376 63.200 0.054 0.000 0.892 229 S HN 1.904 nan 8.310 nan 0.000 0.529 230 A N 2.585 125.449 122.820 0.073 0.000 2.168 230 A HA 0.014 4.334 4.320 0.000 0.000 0.215 230 A C 1.953 179.646 177.584 0.183 0.000 1.152 230 A CA 1.194 53.294 52.037 0.105 0.000 0.716 230 A CB -0.730 18.308 19.000 0.064 0.000 0.794 230 A HN 1.005 nan 8.150 nan 0.000 0.465 231 E N 0.240 120.537 120.200 0.161 0.000 2.268 231 E HA -0.171 4.179 4.350 0.000 0.000 0.195 231 E C 1.414 178.199 176.600 0.308 0.000 0.995 231 E CA 0.808 57.361 56.400 0.255 0.000 0.836 231 E CB -0.216 29.574 29.700 0.151 0.000 0.763 231 E HN 0.599 nan 8.360 nan 0.000 0.491 232 R N 0.338 120.951 120.500 0.188 0.000 2.359 232 R HA 0.235 4.575 4.340 0.000 0.000 0.231 232 R C 2.037 178.400 176.300 0.104 0.000 0.913 232 R CA -0.217 55.954 56.100 0.119 0.000 1.075 232 R CB 0.036 30.386 30.300 0.084 0.000 1.087 232 R HN 0.219 nan 8.270 nan 0.000 0.515 233 L N 1.336 122.663 121.223 0.173 0.000 2.021 233 L HA -0.201 4.140 4.340 0.000 0.000 0.215 233 L C -0.720 176.172 176.870 0.036 0.000 1.074 233 L CA 1.907 56.840 54.840 0.155 0.000 0.760 233 L CB -1.067 41.177 42.059 0.309 0.000 0.889 233 L HN 0.093 nan 8.230 nan 0.000 0.433 234 P HA -0.193 nan 4.420 nan 0.000 0.218 234 P C 1.008 178.267 177.300 -0.068 0.000 1.146 234 P CA 1.307 64.298 63.100 -0.183 0.000 0.813 234 P CB -0.016 31.472 31.700 -0.353 0.000 0.778 235 E N -1.172 119.015 120.200 -0.023 0.000 2.478 235 E HA -0.002 4.348 4.350 0.000 0.000 0.198 235 E C 1.246 177.870 176.600 0.040 0.000 1.046 235 E CA 0.426 56.833 56.400 0.011 0.000 0.870 235 E CB -0.295 29.420 29.700 0.025 0.000 0.818 235 E HN 0.312 nan 8.360 nan 0.000 0.527 236 L N 0.286 121.540 121.223 0.052 0.000 2.693 236 L HA 0.172 4.512 4.340 0.000 0.000 0.235 236 L C 0.516 177.438 176.870 0.086 0.000 1.127 236 L CA -0.464 54.426 54.840 0.082 0.000 0.914 236 L CB 0.317 42.435 42.059 0.098 0.000 1.193 236 L HN -0.041 nan 8.230 nan 0.000 0.502 237 D N 1.145 121.576 120.400 0.052 0.000 2.382 237 D HA 0.483 5.123 4.640 0.000 0.000 0.240 237 D C -0.084 176.239 176.300 0.039 0.000 1.146 237 D CA 0.516 54.539 54.000 0.039 0.000 0.897 237 D CB 1.239 42.033 40.800 -0.011 0.000 1.197 237 D HN 0.208 nan 8.370 nan 0.000 0.432 238 A N 2.243 125.078 122.820 0.025 0.000 2.557 238 A HA 0.333 4.653 4.320 0.000 0.000 0.292 238 A C 0.506 178.061 177.584 -0.049 0.000 1.139 238 A CA -0.519 51.529 52.037 0.018 0.000 0.665 238 A CB 0.695 19.735 19.000 0.066 0.000 1.285 238 A HN 0.471 nan 8.150 nan 0.000 0.433 239 D N -0.447 119.921 120.400 -0.054 0.000 2.104 239 D HA -0.014 4.626 4.640 0.000 0.000 0.194 239 D C -0.262 175.720 176.300 -0.530 0.000 0.994 239 D CA 2.104 55.969 54.000 -0.223 0.000 0.830 239 D CB -0.118 40.646 40.800 -0.061 0.000 0.959 239 D HN 0.363 nan 8.370 nan 0.000 0.452 240 F N -0.315 119.598 119.950 -0.063 0.000 2.529 240 F HA 0.361 4.889 4.527 0.000 0.000 0.320 240 F C -0.186 175.531 175.800 -0.137 0.000 1.118 240 F CA -0.978 56.918 58.000 -0.173 0.000 0.915 240 F CB 2.178 41.019 39.000 -0.264 0.000 1.161 240 F HN -0.434 nan 8.300 nan 0.000 0.445 241 V N 4.438 124.323 119.914 -0.047 0.000 2.370 241 V HA 0.379 4.499 4.120 0.000 0.000 0.283 241 V C -0.506 175.450 176.094 -0.230 0.000 1.023 241 V CA -0.817 61.501 62.300 0.030 0.000 0.857 241 V CB 0.963 32.907 31.823 0.201 0.000 0.985 241 V HN 0.497 nan 8.190 nan 0.000 0.443 242 F N 3.092 122.996 119.950 -0.077 0.000 2.422 242 F HA 0.827 5.354 4.527 0.000 0.000 0.333 242 F C 0.562 176.222 175.800 -0.234 0.000 1.095 242 F CA -0.275 57.610 58.000 -0.191 0.000 1.038 242 F CB 1.782 40.695 39.000 -0.145 0.000 1.156 242 F HN 0.584 nan 8.300 nan 0.000 0.483 243 A N 0.817 123.558 122.820 -0.131 0.000 2.569 243 A HA 0.846 5.166 4.320 0.000 0.000 0.290 243 A C -0.741 176.824 177.584 -0.032 0.000 1.136 243 A CA -0.648 51.326 52.037 -0.105 0.000 0.710 243 A CB 1.524 20.509 19.000 -0.025 0.000 1.303 243 A HN 0.703 nan 8.150 nan 0.000 0.413 244 T N -1.172 113.377 114.554 -0.007 0.000 2.908 244 T HA 0.792 5.142 4.350 0.000 0.000 0.290 244 T C -0.716 174.096 174.700 0.185 0.000 1.034 244 T CA -0.553 61.585 62.100 0.064 0.000 1.010 244 T CB 1.458 70.339 68.868 0.022 0.000 1.068 244 T HN 1.402 nan 8.240 nan 0.000 0.481 245 W N 1.311 122.637 121.300 0.044 0.000 2.819 245 W HA 0.630 5.290 4.660 0.000 0.000 0.337 245 W C -0.892 175.656 176.519 0.048 0.000 1.077 245 W CA -1.316 56.057 57.345 0.048 0.000 1.226 245 W CB 1.209 30.698 29.460 0.048 0.000 1.419 245 W HN 0.846 nan 8.180 nan 0.000 0.502 246 R N 1.265 121.848 120.500 0.138 0.000 2.267 246 R HA 0.407 4.747 4.340 0.000 0.000 0.319 246 R C 0.944 177.294 176.300 0.083 0.000 1.067 246 R CA 0.499 56.597 56.100 -0.005 0.000 0.936 246 R CB 0.681 31.015 30.300 0.058 0.000 1.006 246 R HN 0.892 nan 8.270 nan 0.000 0.452 247 G N 2.861 111.562 108.800 -0.165 0.000 3.228 247 G HA2 -0.107 3.854 3.960 0.000 0.000 0.245 247 G HA3 -0.107 3.854 3.960 0.000 0.000 0.245 247 G C 0.532 175.439 174.900 0.012 0.000 1.051 247 G CA -0.133 44.987 45.100 0.032 0.000 0.809 247 G HN 0.814 nan 8.290 nan 0.000 0.531 248 D N -0.086 120.286 120.400 -0.046 0.000 2.378 248 D HA -0.046 4.594 4.640 0.000 0.000 0.222 248 D C 0.895 177.178 176.300 -0.028 0.000 0.980 248 D CA 0.824 54.796 54.000 -0.047 0.000 0.907 248 D CB 0.167 40.938 40.800 -0.049 0.000 0.899 248 D HN 0.105 nan 8.370 nan 0.000 0.527 249 T N -1.229 113.332 114.554 0.013 0.000 3.516 249 T HA 0.436 4.786 4.350 0.000 0.000 0.300 249 T C 0.877 175.601 174.700 0.040 0.000 0.995 249 T CA 0.258 62.367 62.100 0.015 0.000 0.982 249 T CB -0.079 68.802 68.868 0.023 0.000 1.199 249 T HN 0.373 nan 8.240 nan 0.000 0.481 250 G N 0.515 109.353 108.800 0.063 0.000 2.175 250 G HA2 -0.131 3.829 3.960 0.000 0.000 0.244 250 G HA3 -0.131 3.829 3.960 0.000 0.000 0.244 250 G C 0.509 175.476 174.900 0.112 0.000 0.982 250 G CA -0.175 44.970 45.100 0.075 0.000 0.641 250 G HN 0.891 nan 8.290 nan 0.000 0.527 251 G N -0.281 108.618 108.800 0.165 0.000 2.606 251 G HA2 0.533 4.493 3.960 0.000 0.000 0.252 251 G HA3 0.533 4.493 3.960 0.000 0.000 0.252 251 G C -0.053 175.019 174.900 0.286 0.000 1.206 251 G CA 0.110 45.339 45.100 0.216 0.000 0.861 251 G HN 0.464 nan 8.290 nan 0.000 0.561 252 K N 1.315 121.788 120.400 0.122 0.000 2.443 252 K HA 0.292 4.612 4.320 0.000 0.000 0.251 252 K C -1.912 174.404 176.600 -0.473 0.000 0.972 252 K CA -1.778 54.373 56.287 -0.226 0.000 0.833 252 K CB 2.850 35.247 32.500 -0.173 0.000 1.317 252 K HN 0.057 nan 8.250 nan 0.000 0.441 253 P HA -0.289 nan 4.420 nan 0.000 0.217 253 P C 1.094 178.221 177.300 -0.288 0.000 1.151 253 P CA 1.524 64.071 63.100 -0.922 0.000 0.849 253 P CB 0.149 31.290 31.700 -0.932 0.000 0.787 254 Q N -0.766 118.907 119.800 -0.211 0.000 2.291 254 Q HA -0.176 4.165 4.340 0.000 0.000 0.206 254 Q C 1.147 177.138 176.000 -0.015 0.000 0.976 254 Q CA 1.387 57.147 55.803 -0.072 0.000 0.875 254 Q CB -0.860 27.839 28.738 -0.065 0.000 0.927 254 Q HN 0.201 nan 8.270 nan 0.000 0.450 255 D N 1.121 121.513 120.400 -0.014 0.000 2.144 255 D HA -0.157 4.483 4.640 0.000 0.000 0.200 255 D C 1.639 177.973 176.300 0.057 0.000 0.978 255 D CA 1.404 55.425 54.000 0.034 0.000 0.833 255 D CB -0.003 40.834 40.800 0.062 0.000 0.961 255 D HN 0.377 nan 8.370 nan 0.000 0.470 256 E N 0.365 120.613 120.200 0.081 0.000 2.158 256 E HA 0.001 4.351 4.350 0.000 0.000 0.191 256 E C 2.187 178.823 176.600 0.060 0.000 0.982 256 E CA 0.293 56.751 56.400 0.096 0.000 0.823 256 E CB -0.165 29.643 29.700 0.180 0.000 0.766 256 E HN 0.211 nan 8.360 nan 0.000 0.468 257 L N -0.253 121.028 121.223 0.098 0.000 2.056 257 L HA -0.105 4.236 4.340 0.000 0.000 0.207 257 L C 2.423 179.365 176.870 0.120 0.000 1.078 257 L CA 1.161 56.094 54.840 0.155 0.000 0.749 257 L CB -0.540 41.631 42.059 0.188 0.000 0.901 257 L HN 0.185 nan 8.230 nan 0.000 0.433 258 A N -0.794 122.070 122.820 0.073 0.000 1.969 258 A HA -0.059 4.261 4.320 0.000 0.000 0.218 258 A C 1.516 179.116 177.584 0.026 0.000 1.169 258 A CA 1.153 53.225 52.037 0.057 0.000 0.635 258 A CB -0.644 18.380 19.000 0.040 0.000 0.810 258 A HN 0.354 nan 8.150 nan 0.000 0.445 262 K N 0.595 121.007 120.400 0.020 0.000 2.031 262 K HA 0.088 4.409 4.320 0.000 0.000 0.205 262 K C 0.909 177.504 176.600 -0.008 0.000 1.049 262 K CA 1.120 57.411 56.287 0.007 0.000 0.939 262 K CB -0.003 32.498 32.500 0.000 0.000 0.717 262 K HN -0.059 nan 8.250 nan 0.000 0.438 266 G N 1.697 110.497 108.800 0.000 0.000 2.179 266 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 266 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 266 G C 0.997 175.833 174.900 -0.105 0.000 1.010 266 G CA 0.629 45.668 45.100 -0.102 0.000 0.736 266 G HN 0.810 nan 8.290 nan 0.000 0.513 267 W N -1.004 120.251 121.300 -0.075 0.000 2.325 267 W HA -0.182 4.478 4.660 0.000 0.000 0.299 267 W C 2.130 178.647 176.519 -0.004 0.000 1.215 267 W CA 1.087 58.411 57.345 -0.034 0.000 1.244 267 W CB -1.509 27.926 29.460 -0.042 0.000 1.140 267 W HN 0.527 nan 8.180 nan 0.000 0.523 268 c N 2.211 120.127 118.600 -1.139 0.000 2.413 268 c HA -0.210 4.360 4.570 0.000 0.000 0.276 268 c C 2.892 176.734 174.090 -0.413 0.000 1.248 268 c CA 1.730 57.383 56.329 -1.127 0.000 1.742 268 c CB -0.973 40.818 42.510 -1.197 0.000 2.017 268 c HN 0.372 nan 8.230 nan 0.000 0.481 269 Q N -0.914 118.740 119.800 -0.243 0.000 2.364 269 Q HA -0.064 4.276 4.340 0.000 0.000 0.207 269 Q C 1.757 177.815 176.000 0.096 0.000 0.970 269 Q CA 1.079 56.837 55.803 -0.075 0.000 0.888 269 Q CB -0.553 28.154 28.738 -0.052 0.000 0.951 269 Q HN 0.756 nan 8.270 nan 0.000 0.469 270 F N 0.122 120.027 119.950 -0.076 0.000 2.512 270 F HA 0.107 4.635 4.527 0.000 0.000 0.296 270 F C 0.728 176.534 175.800 0.010 0.000 1.110 270 F CA 0.068 58.064 58.000 -0.006 0.000 1.446 270 F CB 0.348 39.377 39.000 0.049 0.000 1.092 270 F HN -0.089 nan 8.300 nan 0.000 0.554 271 L N 0.437 121.721 121.223 0.102 0.000 2.272 271 L HA 0.179 4.519 4.340 0.000 0.000 0.289 271 L C 1.698 178.549 176.870 -0.033 0.000 1.032 271 L CA -0.195 54.665 54.840 0.034 0.000 0.810 271 L CB 1.509 43.642 42.059 0.125 0.000 1.205 271 L HN 0.042 nan 8.230 nan 0.000 0.422 272 T N -0.591 113.930 114.554 -0.055 0.000 2.833 272 T HA -0.187 4.163 4.350 0.000 0.000 0.269 272 T C 1.724 176.373 174.700 -0.084 0.000 1.054 272 T CA 1.098 63.154 62.100 -0.073 0.000 1.135 272 T CB -0.008 68.813 68.868 -0.078 0.000 0.869 272 T HN 0.650 nan 8.240 nan 0.000 0.466 273 A N 0.441 123.221 122.820 -0.067 0.000 1.902 273 A HA -0.053 4.267 4.320 0.000 0.000 0.217 273 A C 2.876 180.435 177.584 -0.041 0.000 1.181 273 A CA 1.572 53.559 52.037 -0.083 0.000 0.623 273 A CB -1.577 17.398 19.000 -0.042 0.000 0.818 273 A HN 0.709 nan 8.150 nan 0.000 0.443 274 c N -0.872 117.716 118.600 -0.019 0.000 2.462 274 c HA -0.020 4.550 4.570 0.000 0.000 0.278 274 c C 2.793 176.783 174.090 -0.165 0.000 1.253 274 c CA 1.381 57.647 56.329 -0.106 0.000 1.713 274 c CB -1.188 41.106 42.510 -0.359 0.000 2.049 274 c HN 0.694 nan 8.230 nan 0.000 0.477 275 R N 0.679 121.078 120.500 -0.168 0.000 2.117 275 R HA -0.138 4.203 4.340 0.000 0.000 0.243 275 R C 2.016 178.248 176.300 -0.112 0.000 1.143 275 R CA 2.167 58.178 56.100 -0.149 0.000 0.968 275 R CB -0.268 29.963 30.300 -0.116 0.000 0.863 275 R HN 0.711 nan 8.270 nan 0.000 0.444 276 S N -1.574 114.065 115.700 -0.102 0.000 2.577 276 S HA 0.178 4.649 4.470 0.000 0.000 0.219 276 S C 0.897 175.447 174.600 -0.083 0.000 0.962 276 S CA 0.245 58.390 58.200 -0.092 0.000 0.921 276 S CB 0.834 63.970 63.200 -0.106 0.000 0.789 276 S HN 0.573 nan 8.310 nan 0.000 0.497 277 G N 1.727 110.485 108.800 -0.070 0.000 2.160 277 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 277 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 277 G C 0.237 175.123 174.900 -0.022 0.000 1.022 277 G CA 0.026 45.107 45.100 -0.032 0.000 0.741 277 G HN 0.565 nan 8.290 nan 0.000 0.508 278 R N -0.659 119.801 120.500 -0.067 0.000 2.791 278 R HA 0.311 4.651 4.340 0.000 0.000 0.357 278 R C -0.323 175.965 176.300 -0.020 0.000 1.173 278 R CA -0.481 55.550 56.100 -0.114 0.000 1.060 278 R CB 0.496 30.478 30.300 -0.531 0.000 1.406 278 R HN 0.417 nan 8.270 nan 0.000 0.580 279 Y N 0.638 120.893 120.300 -0.074 0.000 2.331 279 Y HA 0.407 4.957 4.550 0.000 0.000 0.338 279 Y C -0.862 175.009 175.900 -0.047 0.000 0.976 279 Y CA -1.077 57.001 58.100 -0.038 0.000 1.137 279 Y CB 1.362 39.861 38.460 0.064 0.000 1.172 279 Y HN -0.125 nan 8.280 nan 0.000 0.478 280 V N 8.185 127.745 119.914 -0.590 0.000 2.540 280 V HA 0.588 4.708 4.120 0.000 0.000 0.302 280 V C -1.693 174.175 176.094 -0.376 0.000 1.035 280 V CA -0.809 61.246 62.300 -0.408 0.000 0.873 280 V CB 1.550 33.140 31.823 -0.388 0.000 0.992 280 V HN 0.824 nan 8.190 nan 0.000 0.428 281 L N 7.186 128.343 121.223 -0.110 0.000 2.296 281 L HA 0.619 4.960 4.340 0.000 0.000 0.286 281 L C -0.586 176.469 176.870 0.308 0.000 1.023 281 L CA -0.466 54.434 54.840 0.101 0.000 0.812 281 L CB 1.668 43.821 42.059 0.157 0.000 1.223 281 L HN 0.496 nan 8.230 nan 0.000 0.421 282 I N 1.933 122.691 120.570 0.312 0.000 2.509 282 I HA 0.181 4.351 4.170 0.000 0.000 0.293 282 I C 0.325 176.407 176.117 -0.057 0.000 1.020 282 I CA -0.394 61.025 61.300 0.198 0.000 1.088 282 I CB 2.051 40.123 38.000 0.121 0.000 1.267 282 I HN 0.482 nan 8.210 nan 0.000 0.430 283 S N 5.310 120.867 115.700 -0.239 0.000 2.546 283 S HA 0.030 4.500 4.470 0.000 0.000 0.290 283 S C 1.393 175.709 174.600 -0.473 0.000 1.262 283 S CA 0.096 57.806 58.200 -0.818 0.000 1.083 283 S CB 0.197 63.059 63.200 -0.563 0.000 0.859 283 S HN 0.686 nan 8.310 nan 0.000 0.495 284 R N 3.373 123.563 120.500 -0.517 0.000 2.081 284 R HA -0.105 4.236 4.340 0.000 0.000 0.235 284 R C 2.188 178.395 176.300 -0.156 0.000 1.131 284 R CA 1.967 57.945 56.100 -0.204 0.000 0.960 284 R CB -0.291 29.931 30.300 -0.129 0.000 0.856 284 R HN 0.907 nan 8.270 nan 0.000 0.436 285 E N 0.180 120.258 120.200 -0.202 0.000 2.077 285 E HA -0.232 4.118 4.350 0.000 0.000 0.193 285 E C 1.477 178.010 176.600 -0.112 0.000 0.989 285 E CA 1.742 58.060 56.400 -0.138 0.000 0.800 285 E CB 0.144 29.769 29.700 -0.124 0.000 0.746 285 E HN 0.397 nan 8.360 nan 0.000 0.452 286 E N 0.390 120.521 120.200 -0.115 0.000 2.072 286 E HA -0.110 4.240 4.350 0.000 0.000 0.191 286 E C 1.896 178.464 176.600 -0.053 0.000 0.985 286 E CA 1.128 57.483 56.400 -0.074 0.000 0.801 286 E CB -0.219 29.443 29.700 -0.063 0.000 0.750 286 E HN 0.370 nan 8.360 nan 0.000 0.452 287 A N 1.276 124.075 122.820 -0.036 0.000 1.933 287 A HA -0.156 4.164 4.320 0.000 0.000 0.218 287 A C 2.253 179.857 177.584 0.033 0.000 1.175 287 A CA 1.549 53.615 52.037 0.049 0.000 0.628 287 A CB -0.850 18.237 19.000 0.145 0.000 0.814 287 A HN 0.440 nan 8.150 nan 0.000 0.444 288 I N -3.552 116.956 120.570 -0.104 0.000 3.419 288 I HA 0.158 4.329 4.170 0.000 0.000 0.286 288 I C 1.060 177.013 176.117 -0.275 0.000 1.268 288 I CA 0.268 61.341 61.300 -0.377 0.000 1.414 288 I CB -0.150 37.486 38.000 -0.606 0.000 1.074 288 I HN 0.126 nan 8.210 nan 0.000 0.457 289 S N 2.159 117.774 115.700 -0.143 0.000 2.562 289 S HA 0.105 4.575 4.470 0.000 0.000 0.281 289 S C 0.934 175.487 174.600 -0.077 0.000 1.333 289 S CA -0.302 57.840 58.200 -0.096 0.000 1.052 289 S CB 0.230 63.394 63.200 -0.061 0.000 0.884 289 S HN 0.411 nan 8.310 nan 0.000 0.506 290 N N 2.338 121.005 118.700 -0.056 0.000 2.449 290 N HA 0.013 4.753 4.740 0.000 0.000 0.191 290 N C 0.320 175.759 175.510 -0.117 0.000 1.161 290 N CA 0.186 53.199 53.050 -0.062 0.000 0.863 290 N CB -0.159 38.333 38.487 0.009 0.000 0.980 290 N HN 0.677 nan 8.380 nan 0.000 0.458 291 S N -0.710 114.943 115.700 -0.079 0.000 2.603 291 S HA 0.200 4.670 4.470 0.000 0.000 0.268 291 S C 1.125 175.579 174.600 -0.243 0.000 1.317 291 S CA -0.532 57.631 58.200 -0.062 0.000 1.012 291 S CB 0.499 63.727 63.200 0.048 0.000 0.926 291 S HN 0.017 nan 8.310 nan 0.000 0.539 292 F N 1.249 121.083 119.950 -0.193 0.000 2.234 292 F HA 0.091 4.619 4.527 0.000 0.000 0.299 292 F C 2.712 178.443 175.800 -0.114 0.000 1.087 292 F CA 1.213 59.078 58.000 -0.226 0.000 1.340 292 F CB -1.022 37.852 39.000 -0.211 0.000 1.031 292 F HN 0.799 nan 8.300 nan 0.000 0.500 293 A N -0.599 122.293 122.820 0.120 0.000 1.883 293 A HA -0.204 4.117 4.320 0.000 0.000 0.217 293 A C 2.441 180.043 177.584 0.030 0.000 1.186 293 A CA 2.196 54.275 52.037 0.071 0.000 0.624 293 A CB -1.187 17.849 19.000 0.059 0.000 0.822 293 A HN 0.297 nan 8.150 nan 0.000 0.444 294 S N -0.125 115.572 115.700 -0.006 0.000 2.359 294 S HA -0.159 4.311 4.470 0.000 0.000 0.224 294 S C 1.823 176.407 174.600 -0.028 0.000 1.035 294 S CA 1.662 59.846 58.200 -0.027 0.000 1.018 294 S CB -0.554 62.614 63.200 -0.053 0.000 0.876 294 S HN 0.499 nan 8.310 nan 0.000 0.448 295 L N 0.913 122.091 121.223 -0.076 0.000 2.079 295 L HA -0.114 4.226 4.340 0.000 0.000 0.210 295 L C 2.701 179.614 176.870 0.073 0.000 1.081 295 L CA 1.248 56.048 54.840 -0.067 0.000 0.752 295 L CB -1.025 40.834 42.059 -0.333 0.000 0.896 295 L HN 0.415 nan 8.230 nan 0.000 0.433 296 G N 0.193 109.043 108.800 0.083 0.000 2.404 296 G HA2 -0.064 3.896 3.960 0.000 0.000 0.215 296 G HA3 -0.064 3.896 3.960 0.000 0.000 0.215 296 G C 0.959 175.900 174.900 0.069 0.000 1.174 296 G CA 0.163 45.325 45.100 0.103 0.000 0.780 296 G HN 0.107 nan 8.290 nan 0.000 0.537 300 A N 0.286 123.137 122.820 0.050 0.000 1.898 300 A HA -0.092 4.229 4.320 0.000 0.000 0.216 300 A C 1.955 179.563 177.584 0.040 0.000 1.181 300 A CA 1.959 54.022 52.037 0.043 0.000 0.620 300 A CB -0.580 18.446 19.000 0.043 0.000 0.819 300 A HN 0.618 nan 8.150 nan 0.000 0.442 301 Q N -0.600 119.225 119.800 0.042 0.000 2.123 301 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 301 Q C 1.988 178.024 176.000 0.060 0.000 0.966 301 Q CA 1.346 57.183 55.803 0.057 0.000 0.845 301 Q CB -0.285 28.497 28.738 0.073 0.000 0.907 301 Q HN 0.734 nan 8.270 nan 0.000 0.439 302 I N 0.719 121.301 120.570 0.019 0.000 2.226 302 I HA -0.328 3.842 4.170 0.000 0.000 0.245 302 I C 2.673 178.782 176.117 -0.013 0.000 1.100 302 I CA 1.235 62.522 61.300 -0.021 0.000 1.374 302 I CB -0.304 37.614 38.000 -0.137 0.000 1.057 302 I HN 0.305 nan 8.210 nan 0.000 0.413 303 Q N 0.875 120.687 119.800 0.020 0.000 2.014 303 Q HA -0.265 4.075 4.340 0.000 0.000 0.207 303 Q C 2.356 178.357 176.000 0.003 0.000 0.993 303 Q CA 2.966 58.785 55.803 0.026 0.000 0.850 303 Q CB -0.058 28.701 28.738 0.035 0.000 0.916 303 Q HN 0.603 nan 8.270 nan 0.000 0.417 304 S N -0.426 115.280 115.700 0.011 0.000 2.436 304 S HA -0.077 4.393 4.470 0.000 0.000 0.228 304 S C 1.814 176.411 174.600 -0.005 0.000 1.014 304 S CA 0.499 58.705 58.200 0.010 0.000 0.950 304 S CB -0.070 63.144 63.200 0.024 0.000 0.784 304 S HN 0.327 nan 8.310 nan 0.000 0.504 305 Q N 1.070 120.859 119.800 -0.019 0.000 2.083 305 Q HA 0.151 4.491 4.340 0.000 0.000 0.198 305 Q C 2.280 178.166 176.000 -0.190 0.000 0.969 305 Q CA 1.145 56.916 55.803 -0.052 0.000 0.838 305 Q CB -0.317 28.413 28.738 -0.014 0.000 0.900 305 Q HN 0.617 nan 8.270 nan 0.000 0.436 306 I N -0.308 120.056 120.570 -0.344 0.000 2.296 306 I HA -0.104 4.067 4.170 0.000 0.000 0.242 306 I C 1.913 177.917 176.117 -0.188 0.000 1.087 306 I CA 1.044 61.939 61.300 -0.676 0.000 1.393 306 I CB -0.130 37.452 38.000 -0.696 0.000 1.093 306 I HN -0.004 nan 8.210 nan 0.000 0.421 307 A N -0.051 122.727 122.820 -0.071 0.000 2.303 307 A HA 0.348 4.668 4.320 0.000 0.000 0.217 307 A C 1.713 179.311 177.584 0.024 0.000 1.205 307 A CA 0.665 52.709 52.037 0.012 0.000 0.875 307 A CB -0.164 18.851 19.000 0.026 0.000 0.910 307 A HN 0.413 nan 8.150 nan 0.000 0.501 308 G N -0.953 107.856 108.800 0.015 0.000 3.651 308 G HA2 0.387 4.347 3.960 0.000 0.000 0.279 308 G HA3 0.387 4.347 3.960 0.000 0.000 0.279 308 G C 0.193 175.112 174.900 0.032 0.000 1.024 308 G CA -0.282 44.832 45.100 0.024 0.000 0.813 308 G HN 0.177 nan 8.290 nan 0.000 0.518 309 R N 1.632 122.159 120.500 0.046 0.000 2.547 309 R HA 0.401 4.741 4.340 0.000 0.000 0.280 309 R C -2.550 173.791 176.300 0.068 0.000 1.630 309 R CA -1.683 54.450 56.100 0.055 0.000 1.470 309 R CB 0.516 30.853 30.300 0.062 0.000 1.178 309 R HN -0.029 nan 8.270 nan 0.000 0.591 310 P HA 0.034 nan 4.420 nan 0.000 0.264 310 P C -0.731 176.593 177.300 0.039 0.000 1.193 310 P CA 0.144 63.272 63.100 0.047 0.000 0.763 310 P CB 0.670 32.390 31.700 0.033 0.000 0.810 311 L N 5.162 126.407 121.223 0.036 0.000 2.309 311 L HA 0.422 4.762 4.340 0.000 0.000 0.282 311 L C -0.815 176.060 176.870 0.009 0.000 1.036 311 L CA -1.749 53.103 54.840 0.019 0.000 0.806 311 L CB 0.104 42.169 42.059 0.010 0.000 1.220 311 L HN 0.416 nan 8.230 nan 0.000 0.429 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 312 P CB 0.000 31.698 31.700 -0.004 0.000 0.726