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 2pjo_1_A DATA FIRST_RESID 6 DATA SEQUENCE YPIINFTTAG ATVQSYTNFI RAVRGRLTTG ADVRHEIPVL PNRVGLPINQ DATA SEQUENCE RFILVELSNH AELSVTLALD VTNAYVVGYR AGNSAYFFHP DNQEDAEAIT DATA SEQUENCE HLFTDVQNRY TFAFGGNYDR LEQLAGNLRE NIELGNGPLE EAISALYYYS DATA SEQUENCE TGGTQLPTLA RSFIICIQMI SEAARFQYIE GEMRTRIRYN RRSAPDPSVI DATA SEQUENCE TLENSWGRLS TAIQESNQGA FASPIQLQRR NGSKFSVYDV SILIPIIALM DATA SEQUENCE VYRCAPPP 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.940 175.900 0.066 0.000 1.272 6 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 6 Y CB 0.000 38.508 38.460 0.081 0.000 1.050 7 P HA 0.344 nan 4.420 nan 0.000 0.266 7 P C -0.871 176.532 177.300 0.172 0.000 1.195 7 P CA 0.295 63.493 63.100 0.163 0.000 0.768 7 P CB 0.518 32.297 31.700 0.132 0.000 0.838 8 I N 3.492 124.153 120.570 0.152 0.000 2.465 8 I HA 0.369 4.539 4.170 0.000 0.000 0.291 8 I C -0.387 175.829 176.117 0.166 0.000 1.014 8 I CA -0.813 60.587 61.300 0.167 0.000 1.093 8 I CB 1.590 39.687 38.000 0.162 0.000 1.267 8 I HN 0.069 nan 8.210 nan 0.000 0.431 9 I N 5.420 126.113 120.570 0.205 0.000 2.433 9 I HA 0.381 4.552 4.170 0.000 0.000 0.292 9 I C -0.306 175.989 176.117 0.297 0.000 1.001 9 I CA -0.618 60.834 61.300 0.253 0.000 1.119 9 I CB 1.455 39.627 38.000 0.286 0.000 1.289 9 I HN 0.545 nan 8.210 nan 0.000 0.438 10 N N 5.381 124.230 118.700 0.248 0.000 2.417 10 N HA 0.595 5.335 4.740 0.000 0.000 0.300 10 N C -1.333 174.252 175.510 0.124 0.000 1.102 10 N CA -0.281 52.867 53.050 0.163 0.000 0.886 10 N CB 2.929 41.477 38.487 0.102 0.000 1.203 10 N HN 0.434 nan 8.380 nan 0.000 0.496 11 F N 0.064 119.866 119.950 -0.247 0.000 2.650 11 F HA 0.308 4.835 4.527 0.000 0.000 0.310 11 F C -0.989 174.656 175.800 -0.259 0.000 1.112 11 F CA -0.447 57.285 58.000 -0.448 0.000 0.986 11 F CB 1.874 40.076 39.000 -1.330 0.000 1.285 11 F HN 0.250 nan 8.300 nan 0.000 0.440 12 T N 2.087 115.947 114.554 -1.155 0.000 2.893 12 T HA 0.386 4.736 4.350 0.000 0.000 0.293 12 T C 0.680 174.746 174.700 -1.058 0.000 1.027 12 T CA 0.223 61.847 62.100 -0.794 0.000 0.988 12 T CB 1.425 70.056 68.868 -0.395 0.000 1.043 12 T HN 0.819 nan 8.240 nan 0.000 0.461 13 T N 1.400 115.631 114.554 -0.538 0.000 3.055 13 T HA 0.288 4.638 4.350 0.000 0.000 0.265 13 T C 1.062 175.643 174.700 -0.200 0.000 1.111 13 T CA 0.337 62.262 62.100 -0.291 0.000 1.118 13 T CB -0.201 68.618 68.868 -0.083 0.000 0.909 13 T HN 0.773 nan 8.240 nan 0.000 0.501 14 A N 1.270 123.979 122.820 -0.184 0.000 2.476 14 A HA 0.533 4.854 4.320 0.000 0.000 0.275 14 A C 1.644 179.159 177.584 -0.115 0.000 1.133 14 A CA 0.073 52.056 52.037 -0.089 0.000 0.797 14 A CB -1.310 17.683 19.000 -0.011 0.000 1.081 14 A HN 1.349 nan 8.150 nan 0.000 0.510 15 G N 1.489 110.227 108.800 -0.102 0.000 2.179 15 G HA2 0.102 4.062 3.960 0.000 0.000 0.257 15 G HA3 0.102 4.062 3.960 0.000 0.000 0.257 15 G C 0.599 175.461 174.900 -0.064 0.000 1.010 15 G CA 0.497 45.550 45.100 -0.079 0.000 0.736 15 G HN 2.172 nan 8.290 nan 0.000 0.513 16 A N -0.079 122.696 122.820 -0.075 0.000 2.531 16 A HA 0.654 4.974 4.320 0.000 0.000 0.236 16 A C 0.985 178.600 177.584 0.051 0.000 1.062 16 A CA 1.495 53.533 52.037 0.001 0.000 0.760 16 A CB 0.269 19.310 19.000 0.069 0.000 0.995 16 A HN 1.950 nan 8.150 nan 0.000 0.501 17 T N -1.458 113.162 114.554 0.109 0.000 2.887 17 T HA 0.467 4.818 4.350 0.000 0.000 0.292 17 T C 0.880 175.660 174.700 0.133 0.000 1.087 17 T CA -0.098 62.048 62.100 0.075 0.000 1.009 17 T CB 0.889 69.788 68.868 0.051 0.000 1.203 17 T HN 0.431 nan 8.240 nan 0.000 0.518 18 V N 0.920 120.878 119.914 0.072 0.000 2.332 18 V HA -0.168 3.952 4.120 0.000 0.000 0.248 18 V C 2.946 179.135 176.094 0.159 0.000 1.055 18 V CA 2.357 64.721 62.300 0.106 0.000 1.038 18 V CB -0.956 30.883 31.823 0.027 0.000 0.651 18 V HN 0.955 nan 8.190 nan 0.000 0.450 19 Q N 0.840 120.709 119.800 0.114 0.000 2.079 19 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 19 Q C 2.437 178.531 176.000 0.156 0.000 0.974 19 Q CA 2.224 58.093 55.803 0.110 0.000 0.840 19 Q CB -0.471 28.312 28.738 0.074 0.000 0.898 19 Q HN 0.796 nan 8.270 nan 0.000 0.430 20 S N -1.052 114.768 115.700 0.200 0.000 2.383 20 S HA -0.179 4.291 4.470 0.000 0.000 0.227 20 S C 1.977 176.830 174.600 0.421 0.000 1.026 20 S CA 1.019 59.383 58.200 0.273 0.000 0.981 20 S CB -0.840 62.508 63.200 0.247 0.000 0.818 20 S HN 0.548 nan 8.310 nan 0.000 0.472 21 Y N 2.868 123.347 120.300 0.298 0.000 2.200 21 Y HA -0.038 4.513 4.550 0.000 0.000 0.290 21 Y C 2.546 178.507 175.900 0.102 0.000 1.137 21 Y CA 1.808 60.008 58.100 0.167 0.000 1.163 21 Y CB -0.993 37.523 38.460 0.093 0.000 0.988 21 Y HN 0.280 nan 8.280 nan 0.000 0.518 22 T N 0.931 115.524 114.554 0.065 0.000 2.746 22 T HA -0.174 4.176 4.350 0.000 0.000 0.267 22 T C 1.618 176.278 174.700 -0.066 0.000 1.039 22 T CA 1.555 63.623 62.100 -0.053 0.000 1.142 22 T CB -0.289 68.604 68.868 0.042 0.000 0.866 22 T HN 0.376 nan 8.240 nan 0.000 0.444 23 N N 0.945 119.667 118.700 0.037 0.000 2.120 23 N HA -0.049 4.692 4.740 0.000 0.000 0.188 23 N C 1.542 177.086 175.510 0.056 0.000 1.024 23 N CA 0.816 53.899 53.050 0.055 0.000 0.852 23 N CB -0.597 37.956 38.487 0.110 0.000 1.003 23 N HN 0.380 nan 8.380 nan 0.000 0.424 24 F N 2.176 122.077 119.950 -0.082 0.000 2.075 24 F HA -0.095 4.433 4.527 0.000 0.000 0.297 24 F C 2.000 177.668 175.800 -0.220 0.000 1.113 24 F CA 1.063 58.992 58.000 -0.118 0.000 1.218 24 F CB -0.399 38.484 39.000 -0.194 0.000 0.984 24 F HN -0.143 nan 8.300 nan 0.000 0.472 25 I N 0.949 121.090 120.570 -0.716 0.000 2.286 25 I HA -0.263 3.908 4.170 0.000 0.000 0.248 25 I C 2.612 178.473 176.117 -0.426 0.000 1.115 25 I CA 1.540 62.382 61.300 -0.763 0.000 1.392 25 I CB -1.442 36.160 38.000 -0.663 0.000 1.065 25 I HN 0.273 nan 8.210 nan 0.000 0.418 26 R N 1.175 121.517 120.500 -0.263 0.000 2.096 26 R HA -0.143 4.197 4.340 0.000 0.000 0.235 26 R C 2.335 178.556 176.300 -0.132 0.000 1.127 26 R CA 1.643 57.653 56.100 -0.149 0.000 0.968 26 R CB -0.098 30.154 30.300 -0.080 0.000 0.861 26 R HN 0.298 nan 8.270 nan 0.000 0.440 27 A N 0.266 123.008 122.820 -0.130 0.000 1.898 27 A HA -0.076 4.245 4.320 0.000 0.000 0.216 27 A C 2.243 179.759 177.584 -0.114 0.000 1.181 27 A CA 1.449 53.443 52.037 -0.072 0.000 0.620 27 A CB -0.449 18.557 19.000 0.011 0.000 0.819 27 A HN 0.224 nan 8.150 nan 0.000 0.442 28 V N 0.102 119.863 119.914 -0.256 0.000 2.295 28 V HA -0.280 3.840 4.120 0.000 0.000 0.246 28 V C 2.629 178.630 176.094 -0.156 0.000 1.049 28 V CA 2.274 64.428 62.300 -0.244 0.000 1.024 28 V CB -0.834 30.715 31.823 -0.455 0.000 0.648 28 V HN 0.531 nan 8.190 nan 0.000 0.447 29 R N 0.196 120.596 120.500 -0.167 0.000 2.096 29 R HA -0.114 4.227 4.340 0.000 0.000 0.235 29 R C 2.451 178.714 176.300 -0.063 0.000 1.127 29 R CA 1.459 57.495 56.100 -0.106 0.000 0.968 29 R CB -0.827 29.413 30.300 -0.100 0.000 0.861 29 R HN 0.595 nan 8.270 nan 0.000 0.440 30 G N 0.667 109.433 108.800 -0.057 0.000 2.448 30 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 30 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 30 G C 1.484 176.374 174.900 -0.016 0.000 1.127 30 G CA 0.246 45.329 45.100 -0.029 0.000 0.766 30 G HN 0.117 nan 8.290 nan 0.000 0.552 31 R N -0.371 120.118 120.500 -0.018 0.000 2.210 31 R HA 0.299 4.639 4.340 0.000 0.000 0.203 31 R C 2.430 178.727 176.300 -0.005 0.000 1.010 31 R CA 0.019 56.120 56.100 0.002 0.000 1.008 31 R CB -0.428 29.885 30.300 0.021 0.000 0.923 31 R HN 0.378 nan 8.270 nan 0.000 0.469 32 L N 0.412 121.622 121.223 -0.022 0.000 2.095 32 L HA -0.028 4.312 4.340 0.000 0.000 0.204 32 L C 1.201 178.060 176.870 -0.018 0.000 1.080 32 L CA 1.131 55.958 54.840 -0.023 0.000 0.759 32 L CB -0.277 41.762 42.059 -0.034 0.000 0.914 32 L HN 0.162 nan 8.230 nan 0.000 0.439 33 T N -5.073 109.472 114.554 -0.014 0.000 2.952 33 T HA 0.303 4.654 4.350 0.000 0.000 0.286 33 T C 0.747 175.443 174.700 -0.008 0.000 1.024 33 T CA -0.007 62.088 62.100 -0.007 0.000 1.029 33 T CB 1.827 70.695 68.868 -0.000 0.000 1.094 33 T HN 0.161 nan 8.240 nan 0.000 0.515 34 T N -3.507 111.043 114.554 -0.007 0.000 2.990 34 T HA 0.458 4.808 4.350 0.000 0.000 0.249 34 T C 1.723 176.421 174.700 -0.003 0.000 1.039 34 T CA 0.645 62.741 62.100 -0.007 0.000 1.036 34 T CB -0.276 68.584 68.868 -0.013 0.000 0.994 34 T HN 1.826 nan 8.240 nan 0.000 0.489 35 G N 0.865 109.665 108.800 -0.000 0.000 2.176 35 G HA2 -0.146 3.814 3.960 0.000 0.000 0.232 35 G HA3 -0.146 3.814 3.960 0.000 0.000 0.232 35 G C 1.043 175.943 174.900 0.001 0.000 0.986 35 G CA 0.125 45.226 45.100 0.001 0.000 0.643 35 G HN 1.076 nan 8.290 nan 0.000 0.522 36 A N -0.721 122.100 122.820 0.001 0.000 2.072 36 A HA 0.431 4.751 4.320 0.000 0.000 0.216 36 A C 0.942 178.532 177.584 0.011 0.000 1.156 36 A CA 1.665 53.703 52.037 0.002 0.000 0.701 36 A CB 0.162 19.159 19.000 -0.004 0.000 0.816 36 A HN 0.431 nan 8.150 nan 0.000 0.458 37 D N -0.185 120.227 120.400 0.019 0.000 2.469 37 D HA 0.495 5.136 4.640 0.000 0.000 0.251 37 D C -1.627 174.683 176.300 0.016 0.000 1.173 37 D CA -0.105 53.914 54.000 0.030 0.000 0.882 37 D CB 1.533 42.379 40.800 0.076 0.000 1.129 37 D HN -0.088 nan 8.370 nan 0.000 0.549 38 V N 4.724 124.637 119.914 -0.001 0.000 2.623 38 V HA 0.558 4.679 4.120 0.000 0.000 0.304 38 V C -0.273 175.802 176.094 -0.032 0.000 1.054 38 V CA -0.803 61.493 62.300 -0.006 0.000 0.882 38 V CB 2.122 33.943 31.823 -0.004 0.000 1.002 38 V HN 0.376 nan 8.190 nan 0.000 0.424 39 R N 3.585 124.070 120.500 -0.024 0.000 2.502 39 R HA 0.568 4.909 4.340 0.000 0.000 0.300 39 R C -0.389 175.918 176.300 0.011 0.000 0.984 39 R CA -0.843 55.212 56.100 -0.076 0.000 0.882 39 R CB 1.078 31.355 30.300 -0.038 0.000 1.180 39 R HN 0.897 nan 8.270 nan 0.000 0.444 40 H N 2.371 121.449 119.070 0.013 0.000 2.791 40 H HA -0.180 4.377 4.556 0.000 0.000 0.302 40 H C -0.262 175.082 175.328 0.025 0.000 1.198 40 H CA 1.239 57.300 56.048 0.022 0.000 1.145 40 H CB -1.139 28.644 29.762 0.034 0.000 1.385 40 H HN 0.997 nan 8.280 nan 0.000 0.409 41 E N -2.436 117.803 120.200 0.066 0.000 3.801 41 E HA -0.227 4.123 4.350 0.000 0.000 0.319 41 E C -0.030 176.605 176.600 0.059 0.000 0.784 41 E CA 1.091 57.523 56.400 0.055 0.000 1.183 41 E CB -1.020 28.719 29.700 0.064 0.000 1.601 41 E HN 0.529 nan 8.360 nan 0.000 0.441 42 I N 1.388 122.000 120.570 0.070 0.000 2.330 42 I HA 0.287 4.457 4.170 0.000 0.000 0.289 42 I C -2.334 173.806 176.117 0.038 0.000 1.001 42 I CA -2.252 59.085 61.300 0.061 0.000 1.193 42 I CB 1.119 39.167 38.000 0.080 0.000 1.345 42 I HN -0.263 nan 8.210 nan 0.000 0.461 43 P HA 0.085 nan 4.420 nan 0.000 0.269 43 P C -0.785 176.531 177.300 0.028 0.000 1.209 43 P CA -0.079 63.035 63.100 0.024 0.000 0.776 43 P CB 0.752 32.463 31.700 0.019 0.000 0.876 44 V N 3.956 123.888 119.914 0.030 0.000 2.628 44 V HA 0.293 4.413 4.120 0.000 0.000 0.306 44 V C 0.512 176.644 176.094 0.063 0.000 1.045 44 V CA -0.833 61.490 62.300 0.039 0.000 0.905 44 V CB 1.480 33.325 31.823 0.037 0.000 0.997 44 V HN 0.391 nan 8.190 nan 0.000 0.436 45 L N 4.663 125.929 121.223 0.073 0.000 2.473 45 L HA 0.279 4.619 4.340 0.000 0.000 0.268 45 L C -2.122 174.774 176.870 0.044 0.000 1.215 45 L CA -1.404 53.469 54.840 0.056 0.000 0.823 45 L CB 0.392 42.495 42.059 0.073 0.000 1.099 45 L HN 0.416 nan 8.230 nan 0.000 0.483 46 P HA -0.038 nan 4.420 nan 0.000 0.266 46 P C -0.802 176.396 177.300 -0.171 0.000 1.195 46 P CA -0.115 62.931 63.100 -0.091 0.000 0.768 46 P CB 0.296 31.934 31.700 -0.103 0.000 0.838 47 N N 2.364 120.837 118.700 -0.379 0.000 2.483 47 N HA -0.007 4.734 4.740 0.000 0.000 0.264 47 N C 1.169 176.478 175.510 -0.335 0.000 1.197 47 N CA 0.191 52.865 53.050 -0.626 0.000 0.927 47 N CB 0.226 38.024 38.487 -1.148 0.000 1.065 47 N HN 0.261 nan 8.380 nan 0.000 0.461 48 R N 2.727 123.085 120.500 -0.237 0.000 2.115 48 R HA 0.023 4.363 4.340 0.000 0.000 0.230 48 R C -0.066 176.134 176.300 -0.168 0.000 1.111 48 R CA 0.597 56.591 56.100 -0.177 0.000 0.976 48 R CB 0.024 30.247 30.300 -0.127 0.000 0.870 48 R HN 0.423 nan 8.270 nan 0.000 0.445 49 V N 1.615 121.422 119.914 -0.177 0.000 2.450 49 V HA 0.146 4.266 4.120 0.000 0.000 0.281 49 V C 1.165 177.172 176.094 -0.145 0.000 1.019 49 V CA 1.099 63.315 62.300 -0.139 0.000 1.062 49 V CB 0.590 32.341 31.823 -0.121 0.000 0.979 49 V HN 0.735 nan 8.190 nan 0.000 0.477 50 G N 4.192 112.923 108.800 -0.114 0.000 2.179 50 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 50 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 50 G C -0.084 174.749 174.900 -0.113 0.000 0.977 50 G CA 0.167 45.205 45.100 -0.104 0.000 0.641 50 G HN 0.764 nan 8.290 nan 0.000 0.533 51 L N 2.406 123.548 121.223 -0.134 0.000 2.433 51 L HA 0.583 4.923 4.340 0.000 0.000 0.275 51 L C -1.473 175.319 176.870 -0.129 0.000 1.128 51 L CA -1.721 53.035 54.840 -0.139 0.000 0.875 51 L CB 0.202 42.160 42.059 -0.169 0.000 1.171 51 L HN -0.022 nan 8.230 nan 0.000 0.463 52 P HA 0.024 nan 4.420 nan 0.000 0.266 52 P C 0.808 178.037 177.300 -0.118 0.000 1.195 52 P CA -0.176 62.865 63.100 -0.098 0.000 0.768 52 P CB 0.599 32.256 31.700 -0.071 0.000 0.838 53 I N 3.173 123.656 120.570 -0.145 0.000 2.423 53 I HA -0.235 3.935 4.170 0.000 0.000 0.254 53 I C 1.534 177.628 176.117 -0.037 0.000 1.151 53 I CA 1.508 62.694 61.300 -0.191 0.000 1.421 53 I CB -0.560 37.202 38.000 -0.397 0.000 1.079 53 I HN 0.363 nan 8.210 nan 0.000 0.431 54 N N 0.369 119.053 118.700 -0.028 0.000 2.571 54 N HA -0.163 4.578 4.740 0.000 0.000 0.189 54 N C 1.073 176.675 175.510 0.154 0.000 1.154 54 N CA 0.898 53.965 53.050 0.029 0.000 0.907 54 N CB -0.340 38.114 38.487 -0.056 0.000 0.977 54 N HN 0.599 nan 8.380 nan 0.000 0.449 55 Q N -1.097 118.763 119.800 0.099 0.000 2.118 55 Q HA 0.264 4.604 4.340 0.000 0.000 0.219 55 Q C 0.930 176.887 176.000 -0.072 0.000 0.794 55 Q CA -0.351 55.485 55.803 0.055 0.000 1.035 55 Q CB 0.820 29.548 28.738 -0.017 0.000 1.177 55 Q HN 0.055 nan 8.270 nan 0.000 0.478 56 R N 0.004 120.390 120.500 -0.190 0.000 2.153 56 R HA 0.103 4.443 4.340 0.000 0.000 0.218 56 R C -0.478 175.276 176.300 -0.910 0.000 1.072 56 R CA 1.130 56.859 56.100 -0.619 0.000 0.990 56 R CB 0.366 30.128 30.300 -0.896 0.000 0.889 56 R HN -0.040 nan 8.270 nan 0.000 0.452 57 F N -0.556 119.081 119.950 -0.522 0.000 2.620 57 F HA 0.477 5.004 4.527 0.001 0.000 0.320 57 F C -0.002 175.564 175.800 -0.391 0.000 1.069 57 F CA -1.509 56.143 58.000 -0.580 0.000 0.953 57 F CB 1.449 39.894 39.000 -0.925 0.000 1.322 57 F HN -0.165 nan 8.300 nan 0.000 0.479 58 I N -0.177 120.412 120.570 0.032 0.000 2.865 58 I HA 0.716 4.886 4.170 0.000 0.000 0.302 58 I C -1.867 174.314 176.117 0.107 0.000 1.140 58 I CA -1.013 60.338 61.300 0.086 0.000 1.021 58 I CB 2.510 40.559 38.000 0.081 0.000 1.233 58 I HN 0.379 nan 8.210 nan 0.000 0.427 59 L N 4.633 125.949 121.223 0.154 0.000 2.329 59 L HA 0.663 5.004 4.340 0.000 0.000 0.279 59 L C -0.788 176.219 176.870 0.227 0.000 1.014 59 L CA -1.139 53.817 54.840 0.193 0.000 0.814 59 L CB 2.092 44.286 42.059 0.224 0.000 1.257 59 L HN 0.394 nan 8.230 nan 0.000 0.424 60 V N 2.181 122.252 119.914 0.262 0.000 2.326 60 V HA 0.219 4.340 4.120 0.000 0.000 0.281 60 V C -0.095 176.162 176.094 0.271 0.000 1.015 60 V CA -0.516 61.967 62.300 0.304 0.000 0.823 60 V CB 1.527 33.564 31.823 0.357 0.000 1.009 60 V HN 0.746 nan 8.190 nan 0.000 0.436 61 E N 5.509 125.847 120.200 0.229 0.000 2.130 61 E HA 0.515 4.865 4.350 0.000 0.000 0.284 61 E C -1.182 175.489 176.600 0.119 0.000 1.018 61 E CA -0.466 56.037 56.400 0.172 0.000 0.817 61 E CB 0.860 30.647 29.700 0.145 0.000 1.078 61 E HN 0.618 nan 8.360 nan 0.000 0.396 62 L N 3.392 124.679 121.223 0.106 0.000 2.307 62 L HA 0.471 4.811 4.340 0.000 0.000 0.284 62 L C -0.262 176.612 176.870 0.007 0.000 1.023 62 L CA -0.679 54.195 54.840 0.057 0.000 0.810 62 L CB 1.879 43.997 42.059 0.097 0.000 1.231 62 L HN 0.474 nan 8.230 nan 0.000 0.423 63 S N 1.525 117.187 115.700 -0.064 0.000 2.568 63 S HA 0.655 5.125 4.470 0.000 0.000 0.293 63 S C -0.897 173.631 174.600 -0.120 0.000 1.089 63 S CA -0.878 57.270 58.200 -0.086 0.000 0.945 63 S CB 2.106 65.251 63.200 -0.093 0.000 1.077 63 S HN 0.786 nan 8.310 nan 0.000 0.485 64 N N -0.430 118.207 118.700 -0.105 0.000 2.966 64 N HA 0.329 5.069 4.740 0.000 0.000 0.314 64 N C 0.201 175.681 175.510 -0.049 0.000 1.397 64 N CA -0.774 52.229 53.050 -0.078 0.000 0.776 64 N CB -0.206 38.250 38.487 -0.051 0.000 1.576 64 N HN 0.611 nan 8.380 nan 0.000 0.592 65 H N -0.485 118.524 119.070 -0.102 0.000 2.456 65 H HA 0.180 4.736 4.556 0.000 0.000 0.296 65 H C 1.300 176.582 175.328 -0.078 0.000 1.079 65 H CA 2.022 58.019 56.048 -0.084 0.000 1.322 65 H CB -0.298 29.423 29.762 -0.067 0.000 1.388 65 H HN 0.684 nan 8.280 nan 0.000 0.538 66 A N 0.212 122.945 122.820 -0.146 0.000 2.252 66 A HA 0.022 4.342 4.320 0.000 0.000 0.207 66 A C 0.583 178.036 177.584 -0.218 0.000 1.194 66 A CA 0.761 52.682 52.037 -0.194 0.000 0.809 66 A CB -0.198 18.740 19.000 -0.102 0.000 0.814 66 A HN 0.520 nan 8.150 nan 0.000 0.482 67 E N -1.503 118.571 120.200 -0.210 0.000 2.637 67 E HA -0.184 4.166 4.350 0.000 0.000 0.265 67 E C -0.616 175.846 176.600 -0.231 0.000 1.073 67 E CA 0.806 57.094 56.400 -0.186 0.000 0.778 67 E CB -2.005 27.596 29.700 -0.165 0.000 1.362 67 E HN 0.685 nan 8.360 nan 0.000 0.413 68 L N -0.194 120.857 121.223 -0.286 0.000 2.334 68 L HA 0.533 4.873 4.340 0.000 0.000 0.273 68 L C 0.488 177.227 176.870 -0.218 0.000 1.013 68 L CA -0.632 53.931 54.840 -0.460 0.000 0.816 68 L CB 2.019 43.635 42.059 -0.738 0.000 1.278 68 L HN -0.146 nan 8.230 nan 0.000 0.431 69 S N 1.045 116.695 115.700 -0.085 0.000 2.549 69 S HA 0.789 5.260 4.470 0.000 0.000 0.280 69 S C -0.864 173.833 174.600 0.162 0.000 1.109 69 S CA -0.669 57.554 58.200 0.039 0.000 0.905 69 S CB 2.587 65.810 63.200 0.038 0.000 1.081 69 S HN 0.453 nan 8.310 nan 0.000 0.477 70 V N -0.458 119.535 119.914 0.133 0.000 3.049 70 V HA 0.866 4.987 4.120 0.000 0.000 0.309 70 V C -0.863 175.329 176.094 0.163 0.000 1.148 70 V CA -0.617 61.787 62.300 0.173 0.000 0.990 70 V CB 1.818 33.749 31.823 0.181 0.000 1.039 70 V HN 0.725 nan 8.190 nan 0.000 0.430 71 T N 5.083 119.739 114.554 0.170 0.000 2.809 71 T HA 0.658 5.008 4.350 0.000 0.000 0.284 71 T C -0.331 174.573 174.700 0.339 0.000 0.992 71 T CA -0.306 61.931 62.100 0.228 0.000 0.957 71 T CB 0.980 69.990 68.868 0.236 0.000 0.942 71 T HN 0.677 nan 8.240 nan 0.000 0.439 72 L N 2.369 123.800 121.223 0.347 0.000 2.357 72 L HA 0.769 5.109 4.340 0.000 0.000 0.273 72 L C 0.455 177.541 176.870 0.360 0.000 1.080 72 L CA -1.035 54.027 54.840 0.371 0.000 0.803 72 L CB 0.958 43.201 42.059 0.307 0.000 1.174 72 L HN 0.638 nan 8.230 nan 0.000 0.443 73 A N 3.579 126.587 122.820 0.313 0.000 2.303 73 A HA 0.757 5.078 4.320 0.000 0.000 0.320 73 A C -0.953 176.725 177.584 0.158 0.000 1.192 73 A CA -0.420 51.693 52.037 0.126 0.000 0.821 73 A CB 0.844 19.777 19.000 -0.111 0.000 1.188 73 A HN 0.468 nan 8.150 nan 0.000 0.492 74 L N 1.943 123.270 121.223 0.174 0.000 2.346 74 L HA 0.417 4.757 4.340 0.000 0.000 0.274 74 L C -0.059 176.992 176.870 0.302 0.000 1.007 74 L CA -0.306 54.665 54.840 0.219 0.000 0.818 74 L CB 1.815 43.966 42.059 0.153 0.000 1.284 74 L HN 0.707 nan 8.230 nan 0.000 0.424 75 D N 1.202 121.779 120.400 0.295 0.000 2.317 75 D HA 0.092 4.733 4.640 0.000 0.000 0.252 75 D C 1.098 177.391 176.300 -0.012 0.000 1.174 75 D CA -0.164 53.929 54.000 0.154 0.000 0.866 75 D CB 1.792 42.684 40.800 0.153 0.000 1.127 75 D HN 0.381 nan 8.370 nan 0.000 0.467 76 V N 2.212 122.057 119.914 -0.115 0.000 2.759 76 V HA -0.152 3.969 4.120 0.000 0.000 0.256 76 V C 1.924 177.967 176.094 -0.084 0.000 1.080 76 V CA 2.026 64.273 62.300 -0.089 0.000 1.101 76 V CB -1.361 30.397 31.823 -0.108 0.000 0.698 76 V HN 0.686 nan 8.190 nan 0.000 0.477 77 T N -0.566 113.914 114.554 -0.123 0.000 3.055 77 T HA -0.018 4.332 4.350 0.000 0.000 0.265 77 T C 1.184 175.843 174.700 -0.069 0.000 1.111 77 T CA 1.395 63.434 62.100 -0.100 0.000 1.118 77 T CB -0.534 68.253 68.868 -0.134 0.000 0.909 77 T HN 0.757 nan 8.240 nan 0.000 0.501 78 N N -0.122 118.510 118.700 -0.113 0.000 1.986 78 N HA 0.446 5.186 4.740 0.000 0.000 0.227 78 N C 0.884 176.287 175.510 -0.177 0.000 1.387 78 N CA 0.255 53.213 53.050 -0.154 0.000 0.810 78 N CB 0.073 38.154 38.487 -0.676 0.000 1.140 78 N HN 0.464 nan 8.380 nan 0.000 0.504 79 A N -0.549 122.221 122.820 -0.083 0.000 2.899 79 A HA -0.282 4.038 4.320 0.000 0.000 0.257 79 A C -0.376 177.267 177.584 0.098 0.000 1.335 79 A CA 0.490 52.506 52.037 -0.035 0.000 0.924 79 A CB -2.875 16.037 19.000 -0.147 0.000 1.105 79 A HN 0.545 nan 8.150 nan 0.000 0.765 80 Y N -0.882 119.437 120.300 0.032 0.000 2.411 80 Y HA 0.315 4.865 4.550 0.001 0.000 0.333 80 Y C 1.033 176.996 175.900 0.105 0.000 1.186 80 Y CA -0.471 57.651 58.100 0.036 0.000 1.381 80 Y CB 0.808 39.300 38.460 0.054 0.000 1.273 80 Y HN 0.090 nan 8.280 nan 0.000 0.546 81 V N 5.200 125.275 119.914 0.269 0.000 2.427 81 V HA -0.051 4.070 4.120 0.000 0.000 0.268 81 V C 0.761 177.086 176.094 0.385 0.000 1.046 81 V CA -0.068 62.407 62.300 0.291 0.000 0.970 81 V CB 0.901 32.897 31.823 0.289 0.000 1.001 81 V HN 0.805 nan 8.190 nan 0.000 0.476 82 V N 2.431 122.558 119.914 0.354 0.000 3.590 82 V HA 0.743 4.863 4.120 0.000 0.000 0.265 82 V C 0.729 177.003 176.094 0.298 0.000 1.239 82 V CA 0.984 63.523 62.300 0.397 0.000 1.117 82 V CB -0.157 31.858 31.823 0.319 0.000 0.818 82 V HN 1.011 nan 8.190 nan 0.000 0.451 83 G N -0.273 108.621 108.800 0.158 0.000 2.315 83 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 83 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 83 G C -1.646 173.365 174.900 0.183 0.000 1.300 83 G CA -0.142 44.926 45.100 -0.052 0.000 0.843 83 G HN 1.205 nan 8.290 nan 0.000 0.527 84 Y N -1.197 119.033 120.300 -0.117 0.000 2.656 84 Y HA 0.883 5.433 4.550 0.000 0.000 0.334 84 Y C -0.928 174.749 175.900 -0.371 0.000 1.179 84 Y CA -1.507 56.572 58.100 -0.035 0.000 1.050 84 Y CB 1.522 40.040 38.460 0.097 0.000 1.308 84 Y HN 0.770 nan 8.280 nan 0.000 0.456 85 R N 2.211 122.316 120.500 -0.658 0.000 2.599 85 R HA 0.909 5.249 4.340 0.000 0.000 0.295 85 R C -1.879 174.226 176.300 -0.325 0.000 0.963 85 R CA -0.871 54.697 56.100 -0.887 0.000 0.883 85 R CB 1.795 31.195 30.300 -1.499 0.000 1.171 85 R HN 1.161 nan 8.270 nan 0.000 0.450 86 A N 3.235 125.884 122.820 -0.285 0.000 2.457 86 A HA 0.605 4.925 4.320 0.000 0.000 0.283 86 A C 0.358 177.802 177.584 -0.234 0.000 1.166 86 A CA 0.042 51.995 52.037 -0.140 0.000 0.740 86 A CB 1.033 20.007 19.000 -0.043 0.000 1.181 86 A HN 1.133 nan 8.150 nan 0.000 0.446 87 G N 2.493 111.190 108.800 -0.173 0.000 2.591 87 G HA2 -0.323 3.637 3.960 0.000 0.000 0.298 87 G HA3 -0.323 3.637 3.960 0.000 0.000 0.298 87 G C 0.463 175.280 174.900 -0.139 0.000 1.195 87 G CA 0.464 45.478 45.100 -0.142 0.000 0.989 87 G HN 0.888 nan 8.290 nan 0.000 0.551 88 N N 1.836 120.463 118.700 -0.122 0.000 2.313 88 N HA 0.310 5.051 4.740 0.000 0.000 0.207 88 N C -0.144 175.279 175.510 -0.144 0.000 1.141 88 N CA 0.939 53.922 53.050 -0.112 0.000 0.830 88 N CB 0.530 38.973 38.487 -0.075 0.000 1.008 88 N HN 0.424 nan 8.380 nan 0.000 0.481 89 S N -0.085 115.506 115.700 -0.181 0.000 2.541 89 S HA 0.768 5.238 4.470 0.000 0.000 0.280 89 S C -0.762 173.594 174.600 -0.406 0.000 1.112 89 S CA -0.770 57.293 58.200 -0.229 0.000 0.925 89 S CB 2.643 65.833 63.200 -0.017 0.000 1.067 89 S HN 0.244 nan 8.310 nan 0.000 0.479 90 A N 1.998 124.459 122.820 -0.598 0.000 2.414 90 A HA 0.844 5.164 4.320 0.000 0.000 0.306 90 A C -2.011 174.972 177.584 -1.002 0.000 1.054 90 A CA -0.579 50.992 52.037 -0.776 0.000 0.724 90 A CB 0.863 19.507 19.000 -0.594 0.000 1.267 90 A HN 0.700 nan 8.150 nan 0.000 0.418 91 Y N 0.324 120.041 120.300 -0.972 0.000 2.391 91 Y HA 0.689 5.239 4.550 0.000 0.000 0.341 91 Y C -0.815 174.489 175.900 -0.993 0.000 0.965 91 Y CA -0.749 56.824 58.100 -0.878 0.000 1.067 91 Y CB 1.898 39.891 38.460 -0.778 0.000 1.199 91 Y HN 0.572 nan 8.280 nan 0.000 0.450 92 F N 2.178 121.923 119.950 -0.341 0.000 2.532 92 F HA 0.550 5.077 4.527 0.000 0.000 0.321 92 F C -0.534 175.187 175.800 -0.131 0.000 1.089 92 F CA -1.234 56.643 58.000 -0.205 0.000 0.926 92 F CB 1.002 39.937 39.000 -0.109 0.000 1.168 92 F HN 0.238 nan 8.300 nan 0.000 0.459 93 F N 0.967 121.074 119.950 0.263 0.000 2.444 93 F HA 0.101 4.628 4.527 0.000 0.000 0.331 93 F C 1.139 177.016 175.800 0.129 0.000 1.167 93 F CA -0.425 57.657 58.000 0.136 0.000 1.262 93 F CB 0.158 39.163 39.000 0.008 0.000 1.196 93 F HN 0.425 nan 8.300 nan 0.000 0.583 94 H N 3.562 122.761 119.070 0.215 0.000 3.107 94 H HA 0.074 4.631 4.556 0.001 0.000 0.301 94 H C -2.253 173.153 175.328 0.131 0.000 0.981 94 H CA -1.408 54.723 56.048 0.138 0.000 1.443 94 H CB 0.464 30.292 29.762 0.111 0.000 1.479 94 H HN 0.230 nan 8.280 nan 0.000 0.564 95 P HA -0.033 nan 4.420 nan 0.000 0.268 95 P C 0.147 177.211 177.300 -0.392 0.000 1.205 95 P CA 0.141 63.089 63.100 -0.253 0.000 0.771 95 P CB 0.650 32.245 31.700 -0.175 0.000 0.858 96 D N 1.250 121.567 120.400 -0.138 0.000 2.347 96 D HA -0.035 4.605 4.640 0.000 0.000 0.213 96 D C 0.094 176.370 176.300 -0.040 0.000 0.985 96 D CA 0.629 54.590 54.000 -0.066 0.000 0.879 96 D CB 0.031 40.843 40.800 0.020 0.000 0.919 96 D HN 0.510 nan 8.370 nan 0.000 0.526 97 N N -2.296 116.374 118.700 -0.049 0.000 3.116 97 N HA 0.078 4.818 4.740 0.000 0.000 0.244 97 N C 0.075 175.570 175.510 -0.025 0.000 1.485 97 N CA -0.690 52.347 53.050 -0.022 0.000 0.884 97 N CB 0.656 39.143 38.487 -0.001 0.000 1.415 97 N HN -0.308 nan 8.380 nan 0.000 0.524 98 Q N -0.145 119.648 119.800 -0.011 0.000 2.124 98 Q HA -0.066 4.275 4.340 0.000 0.000 0.202 98 Q C 0.812 176.809 176.000 -0.006 0.000 0.977 98 Q CA 2.056 57.853 55.803 -0.008 0.000 0.850 98 Q CB -0.184 28.553 28.738 -0.001 0.000 0.901 98 Q HN 0.705 nan 8.270 nan 0.000 0.429 99 E N 0.441 120.639 120.200 -0.004 0.000 2.058 99 E HA -0.162 4.188 4.350 0.000 0.000 0.194 99 E C 1.665 178.270 176.600 0.009 0.000 0.997 99 E CA 1.549 57.948 56.400 -0.002 0.000 0.801 99 E CB -0.225 29.467 29.700 -0.013 0.000 0.746 99 E HN 0.446 nan 8.360 nan 0.000 0.450 100 D N -0.089 120.318 120.400 0.011 0.000 2.144 100 D HA -0.066 4.574 4.640 0.000 0.000 0.200 100 D C 1.805 178.117 176.300 0.021 0.000 0.978 100 D CA 1.302 55.325 54.000 0.038 0.000 0.833 100 D CB -0.300 40.526 40.800 0.044 0.000 0.961 100 D HN 0.202 nan 8.370 nan 0.000 0.470 101 A N 1.055 123.864 122.820 -0.019 0.000 1.933 101 A HA -0.190 4.130 4.320 0.000 0.000 0.218 101 A C 2.122 179.680 177.584 -0.043 0.000 1.175 101 A CA 1.400 53.406 52.037 -0.051 0.000 0.628 101 A CB -0.343 18.628 19.000 -0.050 0.000 0.814 101 A HN 0.076 nan 8.150 nan 0.000 0.444 102 E N 0.335 120.536 120.200 0.001 0.000 2.107 102 E HA -0.082 4.268 4.350 0.000 0.000 0.191 102 E C 2.215 178.892 176.600 0.128 0.000 0.982 102 E CA 1.122 57.543 56.400 0.035 0.000 0.809 102 E CB -0.321 29.409 29.700 0.050 0.000 0.756 102 E HN 0.446 nan 8.360 nan 0.000 0.459 103 A N 2.106 125.011 122.820 0.142 0.000 1.883 103 A HA -0.185 4.135 4.320 0.000 0.000 0.217 103 A C 2.338 180.111 177.584 0.316 0.000 1.186 103 A CA 1.814 54.012 52.037 0.268 0.000 0.624 103 A CB -1.043 18.085 19.000 0.214 0.000 0.822 103 A HN 0.498 nan 8.150 nan 0.000 0.444 104 I N -1.380 119.215 120.570 0.042 0.000 2.916 104 I HA -0.119 4.051 4.170 0.000 0.000 0.267 104 I C 1.943 177.811 176.117 -0.415 0.000 1.263 104 I CA 1.753 62.852 61.300 -0.336 0.000 1.471 104 I CB -1.032 36.570 38.000 -0.663 0.000 1.089 104 I HN 0.332 nan 8.210 nan 0.000 0.468 105 T N -2.619 111.810 114.554 -0.209 0.000 3.113 105 T HA -0.076 4.274 4.350 0.000 0.000 0.263 105 T C 1.509 176.072 174.700 -0.227 0.000 1.143 105 T CA 0.876 62.827 62.100 -0.248 0.000 1.090 105 T CB -0.731 68.000 68.868 -0.228 0.000 0.922 105 T HN 0.552 nan 8.240 nan 0.000 0.521 106 H N 0.031 119.078 119.070 -0.038 0.000 2.539 106 H HA 0.403 4.960 4.556 0.000 0.000 0.269 106 H C 0.355 175.731 175.328 0.080 0.000 0.980 106 H CA -0.065 56.024 56.048 0.069 0.000 1.152 106 H CB 0.394 30.288 29.762 0.220 0.000 1.407 106 H HN 0.365 nan 8.280 nan 0.000 0.564 107 L N 0.763 121.982 121.223 -0.007 0.000 2.322 107 L HA 0.132 4.473 4.340 0.000 0.000 0.279 107 L C -0.049 176.808 176.870 -0.022 0.000 1.036 107 L CA -0.751 53.975 54.840 -0.190 0.000 0.807 107 L CB 0.827 42.586 42.059 -0.500 0.000 1.226 107 L HN 0.030 nan 8.230 nan 0.000 0.433 108 F N 0.342 120.379 119.950 0.146 0.000 2.907 108 F HA -0.253 4.274 4.527 0.001 0.000 0.244 108 F C 1.820 177.647 175.800 0.044 0.000 1.007 108 F CA 0.951 59.001 58.000 0.085 0.000 0.872 108 F CB -2.394 36.640 39.000 0.057 0.000 0.767 108 F HN 0.704 nan 8.300 nan 0.000 0.837 109 T N -3.295 111.346 114.554 0.144 0.000 2.977 109 T HA -0.184 4.166 4.350 0.000 0.000 0.271 109 T C 1.433 176.158 174.700 0.041 0.000 1.105 109 T CA 1.357 63.492 62.100 0.057 0.000 1.116 109 T CB -0.160 68.713 68.868 0.008 0.000 0.878 109 T HN 0.617 nan 8.240 nan 0.000 0.509 110 D N 1.910 122.350 120.400 0.066 0.000 2.350 110 D HA 0.019 4.659 4.640 0.000 0.000 0.213 110 D C 0.987 177.292 176.300 0.008 0.000 1.031 110 D CA -0.024 53.995 54.000 0.031 0.000 0.861 110 D CB -0.539 40.284 40.800 0.039 0.000 0.926 110 D HN 0.540 nan 8.370 nan 0.000 0.520 111 V N -0.708 119.214 119.914 0.013 0.000 2.655 111 V HA 0.055 4.175 4.120 0.000 0.000 0.300 111 V C 1.516 177.557 176.094 -0.088 0.000 1.044 111 V CA -0.385 61.883 62.300 -0.054 0.000 1.095 111 V CB 1.432 33.196 31.823 -0.098 0.000 0.952 111 V HN -0.163 nan 8.190 nan 0.000 0.485 112 Q N 3.494 123.232 119.800 -0.103 0.000 2.119 112 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 112 Q C 0.518 176.412 176.000 -0.175 0.000 0.972 112 Q CA 1.676 57.413 55.803 -0.111 0.000 0.847 112 Q CB 0.011 28.698 28.738 -0.086 0.000 0.903 112 Q HN 0.925 nan 8.270 nan 0.000 0.433 113 N N 1.047 119.599 118.700 -0.246 0.000 2.443 113 N HA 0.285 5.025 4.740 0.000 0.000 0.269 113 N C -1.213 173.904 175.510 -0.654 0.000 0.985 113 N CA -0.266 52.513 53.050 -0.453 0.000 0.921 113 N CB 1.526 39.787 38.487 -0.376 0.000 1.195 113 N HN 0.083 nan 8.380 nan 0.000 0.492 114 R N 1.907 121.991 120.500 -0.693 0.000 2.445 114 R HA 0.481 4.821 4.340 0.000 0.000 0.308 114 R C -1.010 174.841 176.300 -0.748 0.000 0.961 114 R CA -0.566 55.215 56.100 -0.532 0.000 0.862 114 R CB 1.200 31.389 30.300 -0.185 0.000 1.144 114 R HN 0.470 nan 8.270 nan 0.000 0.447 115 Y N -0.122 119.963 120.300 -0.359 0.000 2.477 115 Y HA 0.365 4.915 4.550 0.001 0.000 0.347 115 Y C 0.008 175.767 175.900 -0.236 0.000 0.981 115 Y CA -0.873 57.022 58.100 -0.341 0.000 1.033 115 Y CB 2.703 40.821 38.460 -0.570 0.000 1.245 115 Y HN 0.401 nan 8.280 nan 0.000 0.455 116 T N 3.938 118.516 114.554 0.041 0.000 2.815 116 T HA 0.429 4.779 4.350 0.000 0.000 0.289 116 T C -0.620 174.107 174.700 0.046 0.000 1.000 116 T CA -0.685 61.443 62.100 0.046 0.000 0.958 116 T CB -0.055 68.878 68.868 0.108 0.000 0.944 116 T HN 0.193 nan 8.240 nan 0.000 0.442 117 F N 1.644 121.630 119.950 0.060 0.000 2.589 117 F HA 0.309 4.837 4.527 0.000 0.000 0.352 117 F C 1.580 177.347 175.800 -0.055 0.000 1.168 117 F CA -0.752 57.174 58.000 -0.123 0.000 1.353 117 F CB 0.375 38.909 39.000 -0.776 0.000 1.116 117 F HN 0.669 nan 8.300 nan 0.000 0.608 118 A N 2.815 125.791 122.820 0.260 0.000 2.238 118 A HA 0.183 4.504 4.320 0.000 0.000 0.208 118 A C 0.050 177.727 177.584 0.155 0.000 1.177 118 A CA 0.143 52.281 52.037 0.169 0.000 0.804 118 A CB -1.099 18.020 19.000 0.199 0.000 0.823 118 A HN 0.533 nan 8.150 nan 0.000 0.482 119 F N -3.034 117.054 119.950 0.231 0.000 2.556 119 F HA 0.800 5.327 4.527 0.001 0.000 0.327 119 F C 0.490 176.443 175.800 0.255 0.000 1.059 119 F CA -1.457 56.636 58.000 0.154 0.000 0.953 119 F CB 0.390 39.434 39.000 0.074 0.000 1.227 119 F HN -0.013 nan 8.300 nan 0.000 0.478 120 G N -0.498 108.475 108.800 0.289 0.000 2.580 120 G HA2 0.421 4.381 3.960 0.000 0.000 0.278 120 G HA3 0.421 4.381 3.960 0.000 0.000 0.278 120 G C 0.457 175.241 174.900 -0.193 0.000 1.212 120 G CA -0.608 44.552 45.100 0.101 0.000 0.939 120 G HN 1.184 nan 8.290 nan 0.000 0.513 121 G N -1.020 107.356 108.800 -0.707 0.000 3.284 121 G HA2 0.134 4.094 3.960 0.000 0.000 0.236 121 G HA3 0.134 4.094 3.960 0.000 0.000 0.236 121 G C 0.539 174.927 174.900 -0.854 0.000 1.158 121 G CA -0.279 43.897 45.100 -1.541 0.000 0.774 121 G HN 0.831 nan 8.290 nan 0.000 0.545 122 N N -1.214 117.183 118.700 -0.505 0.000 2.482 122 N HA 0.096 4.837 4.740 0.000 0.000 0.260 122 N C 0.709 176.067 175.510 -0.254 0.000 1.236 122 N CA -0.553 52.253 53.050 -0.407 0.000 0.938 122 N CB 0.771 39.125 38.487 -0.222 0.000 1.128 122 N HN 0.003 nan 8.380 nan 0.000 0.448 123 Y N 0.052 120.267 120.300 -0.141 0.000 2.165 123 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 123 Y C 1.650 177.513 175.900 -0.063 0.000 1.155 123 Y CA 1.433 59.483 58.100 -0.083 0.000 1.164 123 Y CB -0.521 37.912 38.460 -0.045 0.000 0.978 123 Y HN 0.609 nan 8.280 nan 0.000 0.513 124 D N -0.434 120.033 120.400 0.111 0.000 2.116 124 D HA -0.203 4.437 4.640 0.000 0.000 0.193 124 D C 2.318 178.629 176.300 0.018 0.000 0.998 124 D CA 1.615 55.646 54.000 0.052 0.000 0.836 124 D CB -0.277 40.544 40.800 0.035 0.000 0.951 124 D HN 0.140 nan 8.370 nan 0.000 0.449 125 R N 0.807 121.306 120.500 -0.002 0.000 2.066 125 R HA 0.007 4.347 4.340 0.000 0.000 0.232 125 R C 2.407 178.673 176.300 -0.056 0.000 1.131 125 R CA 0.940 57.026 56.100 -0.023 0.000 0.955 125 R CB -0.859 29.446 30.300 0.008 0.000 0.851 125 R HN 0.189 nan 8.270 nan 0.000 0.432 126 L N 0.323 121.526 121.223 -0.033 0.000 2.083 126 L HA -0.149 4.192 4.340 0.000 0.000 0.209 126 L C 2.298 179.167 176.870 -0.002 0.000 1.083 126 L CA 1.810 56.642 54.840 -0.012 0.000 0.752 126 L CB -0.513 41.580 42.059 0.055 0.000 0.899 126 L HN 0.344 nan 8.230 nan 0.000 0.433 127 E N -0.412 119.802 120.200 0.023 0.000 2.072 127 E HA -0.278 4.072 4.350 0.000 0.000 0.191 127 E C 2.134 178.720 176.600 -0.024 0.000 0.985 127 E CA 1.003 57.407 56.400 0.006 0.000 0.801 127 E CB -0.044 29.662 29.700 0.010 0.000 0.750 127 E HN 0.316 nan 8.360 nan 0.000 0.452 128 Q N 1.120 120.900 119.800 -0.034 0.000 2.084 128 Q HA -0.122 4.219 4.340 0.000 0.000 0.202 128 Q C 1.991 177.946 176.000 -0.076 0.000 0.978 128 Q CA 1.409 57.182 55.803 -0.048 0.000 0.844 128 Q CB -0.174 28.536 28.738 -0.048 0.000 0.898 128 Q HN 0.291 nan 8.270 nan 0.000 0.426 129 L N -0.558 120.593 121.223 -0.120 0.000 2.156 129 L HA -0.018 4.322 4.340 0.000 0.000 0.208 129 L C 2.274 179.079 176.870 -0.109 0.000 1.095 129 L CA 0.879 55.620 54.840 -0.165 0.000 0.770 129 L CB -0.611 41.258 42.059 -0.317 0.000 0.914 129 L HN 0.257 nan 8.230 nan 0.000 0.439 130 A N -0.290 122.486 122.820 -0.074 0.000 2.066 130 A HA 0.131 4.451 4.320 0.000 0.000 0.218 130 A C 1.870 179.431 177.584 -0.038 0.000 1.157 130 A CA 1.034 53.044 52.037 -0.046 0.000 0.670 130 A CB -0.554 18.434 19.000 -0.020 0.000 0.804 130 A HN 0.525 nan 8.150 nan 0.000 0.453 131 G N -1.445 107.332 108.800 -0.038 0.000 2.143 131 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 131 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 131 G C -0.205 174.681 174.900 -0.023 0.000 0.991 131 G CA 0.293 45.375 45.100 -0.030 0.000 0.689 131 G HN 0.567 nan 8.290 nan 0.000 0.522 132 N N -0.923 117.764 118.700 -0.022 0.000 2.405 132 N HA 0.490 5.230 4.740 0.000 0.000 0.274 132 N C -0.113 175.384 175.510 -0.022 0.000 1.170 132 N CA -0.642 52.396 53.050 -0.020 0.000 0.848 132 N CB 1.694 40.170 38.487 -0.019 0.000 1.629 132 N HN 0.125 nan 8.380 nan 0.000 0.481 133 L N 1.514 122.721 121.223 -0.027 0.000 2.456 133 L HA 0.396 4.736 4.340 0.000 0.000 0.257 133 L C 2.095 178.933 176.870 -0.053 0.000 1.162 133 L CA -0.484 54.333 54.840 -0.038 0.000 0.808 133 L CB 0.887 42.924 42.059 -0.038 0.000 1.136 133 L HN 0.434 nan 8.230 nan 0.000 0.466 134 R N 0.618 121.063 120.500 -0.091 0.000 2.117 134 R HA -0.205 4.135 4.340 0.000 0.000 0.243 134 R C 1.834 178.085 176.300 -0.081 0.000 1.143 134 R CA 1.983 58.011 56.100 -0.119 0.000 0.968 134 R CB -0.210 29.947 30.300 -0.239 0.000 0.863 134 R HN 0.729 nan 8.270 nan 0.000 0.444 135 E N 0.003 120.161 120.200 -0.069 0.000 2.463 135 E HA -0.145 4.205 4.350 0.000 0.000 0.201 135 E C 0.450 177.030 176.600 -0.033 0.000 1.045 135 E CA 0.914 57.286 56.400 -0.047 0.000 0.872 135 E CB 0.003 29.680 29.700 -0.039 0.000 0.797 135 E HN 0.278 nan 8.360 nan 0.000 0.538 136 N N 0.443 119.124 118.700 -0.032 0.000 2.197 136 N HA 0.254 4.994 4.740 0.000 0.000 0.228 136 N C -0.651 174.846 175.510 -0.021 0.000 1.212 136 N CA -0.006 53.030 53.050 -0.023 0.000 0.883 136 N CB 1.061 39.535 38.487 -0.021 0.000 1.107 136 N HN 0.184 nan 8.380 nan 0.000 0.519 137 I N 1.537 122.094 120.570 -0.023 0.000 2.382 137 I HA 0.173 4.344 4.170 0.000 0.000 0.286 137 I C 0.074 176.184 176.117 -0.012 0.000 1.002 137 I CA -0.571 60.720 61.300 -0.015 0.000 1.135 137 I CB 1.536 39.529 38.000 -0.012 0.000 1.288 137 I HN -0.224 nan 8.210 nan 0.000 0.448 138 E N 6.497 126.692 120.200 -0.008 0.000 2.392 138 E HA 0.382 4.733 4.350 0.000 0.000 0.264 138 E C -0.891 175.708 176.600 -0.002 0.000 1.024 138 E CA -0.124 56.273 56.400 -0.007 0.000 0.903 138 E CB 1.137 30.833 29.700 -0.006 0.000 0.963 138 E HN 0.422 nan 8.360 nan 0.000 0.432 139 L N 1.276 122.497 121.223 -0.003 0.000 2.341 139 L HA 0.803 5.143 4.340 0.000 0.000 0.267 139 L C 0.407 177.270 176.870 -0.012 0.000 1.009 139 L CA -0.616 54.224 54.840 -0.000 0.000 0.819 139 L CB 2.055 44.115 42.059 0.003 0.000 1.323 139 L HN 0.791 nan 8.230 nan 0.000 0.425 140 G N 0.662 109.450 108.800 -0.020 0.000 2.359 140 G HA2 -0.103 3.857 3.960 0.000 0.000 0.293 140 G HA3 -0.103 3.857 3.960 0.000 0.000 0.293 140 G C -0.414 174.470 174.900 -0.027 0.000 1.300 140 G CA -0.300 44.776 45.100 -0.038 0.000 0.888 140 G HN 0.531 nan 8.290 nan 0.000 0.541 141 N N -0.533 118.148 118.700 -0.032 0.000 2.244 141 N HA 0.006 4.746 4.740 0.000 0.000 0.183 141 N C 2.351 177.864 175.510 0.004 0.000 1.016 141 N CA 2.844 55.894 53.050 -0.001 0.000 0.866 141 N CB -0.299 38.184 38.487 -0.007 0.000 0.980 141 N HN 0.803 nan 8.380 nan 0.000 0.430 142 G N 0.512 109.309 108.800 -0.006 0.000 2.433 142 G HA2 -0.133 3.828 3.960 0.000 0.000 0.216 142 G HA3 -0.133 3.828 3.960 0.000 0.000 0.216 142 G C -0.655 174.247 174.900 0.004 0.000 1.186 142 G CA 0.488 45.586 45.100 -0.004 0.000 0.779 142 G HN 0.349 nan 8.290 nan 0.000 0.543 143 P HA -0.057 nan 4.420 nan 0.000 0.216 143 P C 1.972 179.282 177.300 0.017 0.000 1.150 143 P CA 0.464 63.568 63.100 0.008 0.000 0.837 143 P CB -0.028 31.677 31.700 0.007 0.000 0.786 144 L N 0.215 121.457 121.223 0.031 0.000 2.056 144 L HA -0.128 4.213 4.340 0.000 0.000 0.207 144 L C 2.266 179.160 176.870 0.039 0.000 1.078 144 L CA 1.942 56.815 54.840 0.055 0.000 0.749 144 L CB -1.345 40.776 42.059 0.103 0.000 0.901 144 L HN -0.090 nan 8.230 nan 0.000 0.433 145 E N 0.121 120.337 120.200 0.027 0.000 2.085 145 E HA -0.322 4.028 4.350 0.000 0.000 0.194 145 E C 2.028 178.633 176.600 0.008 0.000 0.994 145 E CA 1.851 58.258 56.400 0.012 0.000 0.801 145 E CB -0.098 29.607 29.700 0.008 0.000 0.743 145 E HN 0.756 nan 8.360 nan 0.000 0.453 146 E N -0.285 119.921 120.200 0.010 0.000 2.107 146 E HA -0.100 4.250 4.350 0.000 0.000 0.191 146 E C 1.950 178.549 176.600 -0.002 0.000 0.982 146 E CA 0.921 57.328 56.400 0.010 0.000 0.809 146 E CB -0.128 29.576 29.700 0.008 0.000 0.756 146 E HN 0.281 nan 8.360 nan 0.000 0.459 147 A N 1.034 123.844 122.820 -0.015 0.000 1.930 147 A HA -0.122 4.198 4.320 0.000 0.000 0.217 147 A C 2.123 179.661 177.584 -0.077 0.000 1.175 147 A CA 1.085 53.089 52.037 -0.055 0.000 0.627 147 A CB -0.526 18.451 19.000 -0.038 0.000 0.815 147 A HN 0.337 nan 8.150 nan 0.000 0.443 148 I N -0.392 120.155 120.570 -0.038 0.000 2.226 148 I HA -0.215 3.955 4.170 0.000 0.000 0.245 148 I C 2.633 178.733 176.117 -0.029 0.000 1.100 148 I CA 1.406 62.683 61.300 -0.037 0.000 1.374 148 I CB -0.238 37.750 38.000 -0.019 0.000 1.057 148 I HN 0.218 nan 8.210 nan 0.000 0.413 149 S N 0.596 116.290 115.700 -0.009 0.000 2.368 149 S HA -0.112 4.358 4.470 0.000 0.000 0.224 149 S C 2.257 176.940 174.600 0.139 0.000 1.029 149 S CA 1.236 59.461 58.200 0.041 0.000 0.988 149 S CB -0.278 62.989 63.200 0.111 0.000 0.838 149 S HN 0.531 nan 8.310 nan 0.000 0.462 150 A N 1.234 124.096 122.820 0.071 0.000 1.902 150 A HA -0.036 4.284 4.320 0.000 0.000 0.217 150 A C 2.030 179.613 177.584 -0.002 0.000 1.181 150 A CA 1.242 53.313 52.037 0.056 0.000 0.623 150 A CB -0.671 18.302 19.000 -0.045 0.000 0.818 150 A HN 0.382 nan 8.150 nan 0.000 0.443 151 L N -2.038 119.095 121.223 -0.149 0.000 2.083 151 L HA -0.128 4.213 4.340 0.000 0.000 0.209 151 L C 2.377 179.270 176.870 0.038 0.000 1.083 151 L CA 1.810 56.477 54.840 -0.288 0.000 0.752 151 L CB -0.993 40.696 42.059 -0.615 0.000 0.899 151 L HN 0.593 nan 8.230 nan 0.000 0.433 152 Y N -1.355 118.890 120.300 -0.091 0.000 2.224 152 Y HA -0.284 4.266 4.550 0.000 0.000 0.289 152 Y C 1.813 177.619 175.900 -0.156 0.000 1.146 152 Y CA 1.599 59.612 58.100 -0.146 0.000 1.182 152 Y CB -0.173 38.066 38.460 -0.367 0.000 0.983 152 Y HN 0.175 nan 8.280 nan 0.000 0.524 153 Y N -1.583 118.861 120.300 0.240 0.000 2.471 153 Y HA -0.013 4.538 4.550 0.001 0.000 0.286 153 Y C 1.694 177.645 175.900 0.085 0.000 1.188 153 Y CA -0.269 57.919 58.100 0.146 0.000 1.286 153 Y CB -0.941 37.612 38.460 0.156 0.000 1.072 153 Y HN 0.257 nan 8.280 nan 0.000 0.517 154 Y N 1.210 121.553 120.300 0.072 0.000 2.145 154 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 154 Y C 2.624 178.515 175.900 -0.014 0.000 1.145 154 Y CA 1.648 59.743 58.100 -0.009 0.000 1.148 154 Y CB -0.563 37.831 38.460 -0.110 0.000 0.981 154 Y HN 0.166 nan 8.280 nan 0.000 0.507 155 S N -1.532 114.135 115.700 -0.056 0.000 2.440 155 S HA -0.170 4.300 4.470 0.000 0.000 0.238 155 S C 1.614 176.161 174.600 -0.088 0.000 1.010 155 S CA 1.465 59.632 58.200 -0.055 0.000 0.972 155 S CB -1.295 61.978 63.200 0.122 0.000 0.774 155 S HN 0.609 nan 8.310 nan 0.000 0.501 156 T N -3.064 111.470 114.554 -0.034 0.000 3.163 156 T HA 0.560 4.911 4.350 0.000 0.000 0.252 156 T C 1.404 176.084 174.700 -0.033 0.000 1.056 156 T CA 0.294 62.391 62.100 -0.004 0.000 0.947 156 T CB -0.072 68.844 68.868 0.080 0.000 1.016 156 T HN 1.127 nan 8.240 nan 0.000 0.554 157 G N 0.584 109.322 108.800 -0.103 0.000 2.148 157 G HA2 -0.203 3.758 3.960 0.000 0.000 0.254 157 G HA3 -0.203 3.758 3.960 0.000 0.000 0.254 157 G C 0.951 175.831 174.900 -0.033 0.000 0.981 157 G CA -0.026 45.016 45.100 -0.097 0.000 0.670 157 G HN 0.916 nan 8.290 nan 0.000 0.528 158 G N -1.081 107.729 108.800 0.016 0.000 2.712 158 G HA2 0.383 4.343 3.960 0.000 0.000 0.212 158 G HA3 0.383 4.343 3.960 0.000 0.000 0.212 158 G C 0.539 175.472 174.900 0.055 0.000 1.142 158 G CA 1.386 46.490 45.100 0.006 0.000 0.789 158 G HN 0.734 nan 8.290 nan 0.000 0.535 159 T N 1.352 115.975 114.554 0.114 0.000 2.812 159 T HA 0.442 4.792 4.350 0.000 0.000 0.282 159 T C -0.641 174.167 174.700 0.180 0.000 0.990 159 T CA -0.614 61.579 62.100 0.155 0.000 0.960 159 T CB 2.317 71.322 68.868 0.228 0.000 0.948 159 T HN -0.059 nan 8.240 nan 0.000 0.438 160 Q N 1.827 121.690 119.800 0.106 0.000 2.312 160 Q HA 0.268 4.608 4.340 0.000 0.000 0.236 160 Q C 1.212 177.273 176.000 0.102 0.000 0.965 160 Q CA -0.631 55.229 55.803 0.096 0.000 0.894 160 Q CB 1.059 29.821 28.738 0.039 0.000 1.225 160 Q HN 0.545 nan 8.270 nan 0.000 0.478 161 L N 4.007 125.292 121.223 0.104 0.000 2.012 161 L HA -0.135 4.205 4.340 0.000 0.000 0.210 161 L C -0.981 175.849 176.870 -0.066 0.000 1.073 161 L CA 2.217 57.071 54.840 0.022 0.000 0.748 161 L CB -1.501 40.561 42.059 0.006 0.000 0.891 161 L HN 0.520 nan 8.230 nan 0.000 0.431 162 P HA -0.124 nan 4.420 nan 0.000 0.215 162 P C 1.587 178.853 177.300 -0.056 0.000 1.153 162 P CA 1.926 64.991 63.100 -0.058 0.000 0.853 162 P CB -0.137 31.540 31.700 -0.038 0.000 0.788 163 T N -0.478 114.049 114.554 -0.046 0.000 2.821 163 T HA -0.098 4.252 4.350 0.000 0.000 0.267 163 T C 1.656 176.286 174.700 -0.117 0.000 1.046 163 T CA 0.749 62.816 62.100 -0.055 0.000 1.139 163 T CB -0.798 68.054 68.868 -0.026 0.000 0.871 163 T HN -0.005 nan 8.240 nan 0.000 0.454 164 L N 1.476 122.601 121.223 -0.163 0.000 2.027 164 L HA 0.102 4.442 4.340 0.000 0.000 0.206 164 L C 2.603 179.276 176.870 -0.329 0.000 1.074 164 L CA 1.834 56.455 54.840 -0.365 0.000 0.745 164 L CB -0.932 40.833 42.059 -0.491 0.000 0.898 164 L HN 0.203 nan 8.230 nan 0.000 0.433 165 A N -0.356 122.404 122.820 -0.102 0.000 1.902 165 A HA -0.262 4.059 4.320 0.000 0.000 0.217 165 A C 2.543 180.172 177.584 0.075 0.000 1.181 165 A CA 1.872 53.958 52.037 0.082 0.000 0.623 165 A CB -0.691 18.296 19.000 -0.023 0.000 0.818 165 A HN 0.517 nan 8.150 nan 0.000 0.443 166 R N -0.244 120.251 120.500 -0.008 0.000 2.096 166 R HA -0.096 4.245 4.340 0.000 0.000 0.235 166 R C 2.224 178.525 176.300 0.002 0.000 1.127 166 R CA 1.729 57.833 56.100 0.006 0.000 0.968 166 R CB -0.276 30.013 30.300 -0.018 0.000 0.861 166 R HN 0.480 nan 8.270 nan 0.000 0.440 167 S N 0.182 115.830 115.700 -0.088 0.000 2.382 167 S HA -0.093 4.377 4.470 0.000 0.000 0.228 167 S C 1.469 176.028 174.600 -0.069 0.000 1.027 167 S CA 1.091 59.210 58.200 -0.136 0.000 0.991 167 S CB -0.261 62.767 63.200 -0.288 0.000 0.823 167 S HN 0.240 nan 8.310 nan 0.000 0.469 168 F N 1.624 121.579 119.950 0.009 0.000 2.146 168 F HA 0.041 4.568 4.527 0.000 0.000 0.298 168 F C 2.045 177.912 175.800 0.110 0.000 1.096 168 F CA 0.164 58.210 58.000 0.078 0.000 1.275 168 F CB -0.778 38.331 39.000 0.181 0.000 1.008 168 F HN 0.140 nan 8.300 nan 0.000 0.480 169 I N -0.356 120.395 120.570 0.303 0.000 2.264 169 I HA -0.332 3.838 4.170 0.000 0.000 0.248 169 I C 2.317 178.558 176.117 0.207 0.000 1.111 169 I CA 1.367 62.827 61.300 0.266 0.000 1.382 169 I CB -0.429 37.679 38.000 0.180 0.000 1.060 169 I HN 0.092 nan 8.210 nan 0.000 0.418 170 I N -0.250 120.404 120.570 0.140 0.000 2.202 170 I HA -0.318 3.852 4.170 0.000 0.000 0.242 170 I C 2.662 178.864 176.117 0.142 0.000 1.091 170 I CA 1.203 62.568 61.300 0.107 0.000 1.368 170 I CB -0.394 37.642 38.000 0.060 0.000 1.058 170 I HN 0.335 nan 8.210 nan 0.000 0.410 171 C N 0.804 120.200 119.300 0.161 0.000 2.429 171 C HA -0.143 4.317 4.460 0.000 0.000 0.277 171 C C 2.741 177.861 174.990 0.217 0.000 1.262 171 C CA 0.597 59.729 59.018 0.190 0.000 1.733 171 C CB -0.843 27.016 27.740 0.199 0.000 2.010 171 C HN 0.427 nan 8.230 nan 0.000 0.483 172 I N 0.458 121.169 120.570 0.235 0.000 2.208 172 I HA -0.292 3.878 4.170 0.000 0.000 0.245 172 I C 2.698 178.943 176.117 0.212 0.000 1.097 172 I CA 1.673 63.100 61.300 0.211 0.000 1.363 172 I CB -0.568 37.542 38.000 0.184 0.000 1.051 172 I HN 0.491 nan 8.210 nan 0.000 0.413 173 Q N 0.003 119.942 119.800 0.231 0.000 2.083 173 Q HA -0.106 4.235 4.340 0.000 0.000 0.198 173 Q C 2.271 178.373 176.000 0.170 0.000 0.969 173 Q CA 1.294 57.214 55.803 0.196 0.000 0.838 173 Q CB -0.059 28.766 28.738 0.145 0.000 0.900 173 Q HN 0.519 nan 8.270 nan 0.000 0.436 174 M N -0.452 119.253 119.600 0.175 0.000 2.476 174 M HA -0.028 4.452 4.480 0.000 0.000 0.262 174 M C 1.431 177.897 176.300 0.277 0.000 1.079 174 M CA 1.042 56.469 55.300 0.211 0.000 1.104 174 M CB 0.190 32.894 32.600 0.172 0.000 1.409 174 M HN 0.218 nan 8.290 nan 0.000 0.467 175 I N -1.893 118.806 120.570 0.215 0.000 3.523 175 I HA -0.028 4.142 4.170 0.000 0.000 0.244 175 I C 2.207 178.351 176.117 0.045 0.000 1.110 175 I CA 0.300 61.700 61.300 0.166 0.000 1.517 175 I CB -0.153 37.994 38.000 0.245 0.000 1.505 175 I HN -0.014 nan 8.210 nan 0.000 0.460 176 S N 0.713 116.454 115.700 0.068 0.000 2.355 176 S HA -0.113 4.358 4.470 0.000 0.000 0.222 176 S C 1.817 176.392 174.600 -0.042 0.000 1.031 176 S CA 1.188 59.385 58.200 -0.004 0.000 0.993 176 S CB -0.199 63.015 63.200 0.024 0.000 0.859 176 S HN 0.331 nan 8.310 nan 0.000 0.453 177 E N 1.658 121.891 120.200 0.055 0.000 2.106 177 E HA -0.014 4.336 4.350 0.000 0.000 0.192 177 E C 2.300 178.993 176.600 0.155 0.000 0.984 177 E CA 0.987 57.458 56.400 0.118 0.000 0.806 177 E CB -0.456 29.365 29.700 0.200 0.000 0.750 177 E HN 0.488 nan 8.360 nan 0.000 0.458 178 A N 1.589 124.480 122.820 0.119 0.000 1.930 178 A HA -0.043 4.277 4.320 0.000 0.000 0.217 178 A C 2.427 180.015 177.584 0.007 0.000 1.175 178 A CA 1.836 53.941 52.037 0.114 0.000 0.627 178 A CB -0.477 18.615 19.000 0.154 0.000 0.815 178 A HN 0.261 nan 8.150 nan 0.000 0.443 179 A N -0.125 122.644 122.820 -0.084 0.000 1.930 179 A HA -0.141 4.180 4.320 0.000 0.000 0.217 179 A C 2.239 179.736 177.584 -0.145 0.000 1.175 179 A CA 1.448 53.396 52.037 -0.150 0.000 0.627 179 A CB -0.421 18.468 19.000 -0.185 0.000 0.815 179 A HN 0.552 nan 8.150 nan 0.000 0.443 180 R N -2.085 118.283 120.500 -0.220 0.000 2.092 180 R HA 0.028 4.368 4.340 0.000 0.000 0.231 180 R C -0.611 175.405 176.300 -0.473 0.000 1.119 180 R CA 0.706 56.534 56.100 -0.454 0.000 0.970 180 R CB -0.105 29.623 30.300 -0.952 0.000 0.864 180 R HN 0.476 nan 8.270 nan 0.000 0.440 181 F N 0.105 120.066 119.950 0.019 0.000 2.507 181 F HA 0.251 4.778 4.527 0.000 0.000 0.328 181 F C 0.992 176.858 175.800 0.111 0.000 1.136 181 F CA -0.835 57.229 58.000 0.107 0.000 0.930 181 F CB 1.885 40.976 39.000 0.152 0.000 1.166 181 F HN -0.234 nan 8.300 nan 0.000 0.436 182 Q N 1.637 121.604 119.800 0.279 0.000 2.170 182 Q HA -0.240 4.100 4.340 0.000 0.000 0.203 182 Q C 1.522 177.657 176.000 0.225 0.000 0.976 182 Q CA 1.686 57.605 55.803 0.193 0.000 0.858 182 Q CB -0.129 28.701 28.738 0.154 0.000 0.907 182 Q HN 0.834 nan 8.270 nan 0.000 0.433 183 Y N 1.061 121.474 120.300 0.188 0.000 2.145 183 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 183 Y C 1.845 177.810 175.900 0.109 0.000 1.145 183 Y CA 1.488 59.666 58.100 0.130 0.000 1.148 183 Y CB -0.030 38.495 38.460 0.107 0.000 0.981 183 Y HN 0.015 nan 8.280 nan 0.000 0.507 184 I N 0.016 120.747 120.570 0.267 0.000 2.353 184 I HA -0.238 3.932 4.170 0.000 0.000 0.248 184 I C 2.478 178.660 176.117 0.108 0.000 1.119 184 I CA 1.589 62.980 61.300 0.152 0.000 1.417 184 I CB -0.471 37.661 38.000 0.222 0.000 1.078 184 I HN 0.341 nan 8.210 nan 0.000 0.421 185 E N 1.420 121.710 120.200 0.151 0.000 2.085 185 E HA -0.215 4.135 4.350 0.000 0.000 0.194 185 E C 2.265 178.950 176.600 0.142 0.000 0.994 185 E CA 1.517 58.026 56.400 0.182 0.000 0.801 185 E CB -0.214 29.550 29.700 0.106 0.000 0.743 185 E HN 0.496 nan 8.360 nan 0.000 0.453 186 G N 0.967 109.788 108.800 0.034 0.000 2.440 186 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 186 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 186 G C 1.408 176.262 174.900 -0.078 0.000 1.154 186 G CA 0.794 45.874 45.100 -0.033 0.000 0.767 186 G HN 0.291 nan 8.290 nan 0.000 0.552 187 E N -0.272 119.835 120.200 -0.155 0.000 2.153 187 E HA -0.083 4.268 4.350 0.000 0.000 0.194 187 E C 2.591 179.154 176.600 -0.062 0.000 0.988 187 E CA 0.741 57.061 56.400 -0.133 0.000 0.811 187 E CB -0.133 29.473 29.700 -0.157 0.000 0.746 187 E HN 0.327 nan 8.360 nan 0.000 0.466 188 M N -0.001 119.577 119.600 -0.036 0.000 2.200 188 M HA -0.045 4.435 4.480 0.000 0.000 0.265 188 M C 2.052 178.237 176.300 -0.191 0.000 1.066 188 M CA 1.153 56.379 55.300 -0.123 0.000 1.127 188 M CB -0.750 31.767 32.600 -0.139 0.000 1.379 188 M HN 0.004 nan 8.290 nan 0.000 0.420 189 R N -0.524 119.945 120.500 -0.052 0.000 2.081 189 R HA -0.095 4.246 4.340 0.000 0.000 0.235 189 R C 2.213 178.477 176.300 -0.061 0.000 1.131 189 R CA 1.832 57.921 56.100 -0.020 0.000 0.960 189 R CB -0.673 29.674 30.300 0.079 0.000 0.856 189 R HN 0.339 nan 8.270 nan 0.000 0.436 190 T N 0.569 115.109 114.554 -0.023 0.000 2.746 190 T HA -0.137 4.213 4.350 0.000 0.000 0.267 190 T C 1.758 176.496 174.700 0.064 0.000 1.039 190 T CA 1.315 63.444 62.100 0.048 0.000 1.142 190 T CB -0.121 68.803 68.868 0.093 0.000 0.866 190 T HN 0.288 nan 8.240 nan 0.000 0.444 191 R N 0.265 120.767 120.500 0.003 0.000 2.081 191 R HA 0.048 4.389 4.340 0.000 0.000 0.235 191 R C 2.427 178.704 176.300 -0.038 0.000 1.131 191 R CA 1.196 57.296 56.100 0.000 0.000 0.960 191 R CB -0.439 29.836 30.300 -0.042 0.000 0.856 191 R HN 0.402 nan 8.270 nan 0.000 0.436 192 I N 0.131 120.638 120.570 -0.106 0.000 2.202 192 I HA -0.247 3.923 4.170 0.000 0.000 0.242 192 I C 2.723 178.760 176.117 -0.134 0.000 1.091 192 I CA 1.055 62.289 61.300 -0.110 0.000 1.368 192 I CB -0.264 37.656 38.000 -0.133 0.000 1.058 192 I HN 0.130 nan 8.210 nan 0.000 0.410 193 R N 0.622 120.985 120.500 -0.229 0.000 2.105 193 R HA -0.207 4.133 4.340 0.000 0.000 0.239 193 R C 1.338 177.285 176.300 -0.588 0.000 1.135 193 R CA 1.861 57.688 56.100 -0.455 0.000 0.967 193 R CB -0.086 29.799 30.300 -0.692 0.000 0.861 193 R HN 0.334 nan 8.270 nan 0.000 0.442 194 Y N -0.239 120.049 120.300 -0.020 0.000 2.555 194 Y HA 0.223 4.774 4.550 0.000 0.000 0.259 194 Y C 0.010 175.896 175.900 -0.023 0.000 1.179 194 Y CA -0.403 57.685 58.100 -0.019 0.000 1.230 194 Y CB -0.112 38.336 38.460 -0.020 0.000 1.146 194 Y HN 0.160 nan 8.280 nan 0.000 0.526 195 N N 1.910 120.633 118.700 0.039 0.000 2.688 195 N HA -0.228 4.513 4.740 0.000 0.000 0.258 195 N C -1.221 174.310 175.510 0.036 0.000 1.016 195 N CA 0.309 53.370 53.050 0.018 0.000 0.747 195 N CB -0.368 38.123 38.487 0.007 0.000 0.895 195 N HN 0.090 nan 8.380 nan 0.000 0.543 196 R N 0.827 121.354 120.500 0.044 0.000 2.750 196 R HA 0.530 4.871 4.340 0.000 0.000 0.281 196 R C 0.120 176.427 176.300 0.012 0.000 0.972 196 R CA -0.761 55.359 56.100 0.034 0.000 0.912 196 R CB 1.425 31.758 30.300 0.055 0.000 1.187 196 R HN 0.562 nan 8.270 nan 0.000 0.464 197 R N -0.678 119.824 120.500 0.004 0.000 2.562 197 R HA 0.727 5.068 4.340 0.000 0.000 0.298 197 R C -0.893 175.405 176.300 -0.003 0.000 0.961 197 R CA -0.595 55.504 56.100 -0.003 0.000 0.881 197 R CB 1.675 31.972 30.300 -0.005 0.000 1.159 197 R HN 0.728 nan 8.270 nan 0.000 0.450 198 S N 1.304 117.001 115.700 -0.006 0.000 2.543 198 S HA 0.654 5.125 4.470 0.000 0.000 0.274 198 S C -0.630 173.965 174.600 -0.008 0.000 1.149 198 S CA -0.871 57.325 58.200 -0.007 0.000 0.866 198 S CB 1.450 64.647 63.200 -0.006 0.000 1.111 198 S HN 0.936 nan 8.310 nan 0.000 0.457 199 A N 2.458 125.271 122.820 -0.010 0.000 2.425 199 A HA 0.690 5.010 4.320 0.000 0.000 0.242 199 A C -2.219 175.357 177.584 -0.013 0.000 1.077 199 A CA -1.297 50.732 52.037 -0.014 0.000 0.781 199 A CB -0.705 18.284 19.000 -0.017 0.000 1.020 199 A HN 0.725 nan 8.150 nan 0.000 0.494 200 P HA 0.177 nan 4.420 nan 0.000 0.271 200 P C -0.930 176.366 177.300 -0.006 0.000 1.216 200 P CA -0.133 62.961 63.100 -0.011 0.000 0.771 200 P CB 0.637 32.322 31.700 -0.024 0.000 0.864 201 D N 3.656 124.064 120.400 0.014 0.000 2.398 201 D HA 0.146 4.787 4.640 0.000 0.000 0.247 201 D C -1.829 174.483 176.300 0.020 0.000 1.227 201 D CA -1.845 52.167 54.000 0.020 0.000 0.980 201 D CB -0.784 40.039 40.800 0.038 0.000 1.106 201 D HN 0.098 nan 8.370 nan 0.000 0.493 202 P HA -0.189 nan 4.420 nan 0.000 0.217 202 P C 1.350 178.658 177.300 0.014 0.000 1.148 202 P CA 1.962 65.068 63.100 0.010 0.000 0.828 202 P CB -0.097 31.613 31.700 0.017 0.000 0.783 203 S N -1.543 114.186 115.700 0.048 0.000 2.383 203 S HA -0.113 4.357 4.470 0.000 0.000 0.227 203 S C 1.956 176.553 174.600 -0.004 0.000 1.026 203 S CA 1.338 59.554 58.200 0.026 0.000 0.981 203 S CB -1.616 61.630 63.200 0.077 0.000 0.818 203 S HN -0.033 nan 8.310 nan 0.000 0.472 204 V N 2.204 122.162 119.914 0.073 0.000 2.323 204 V HA -0.077 4.043 4.120 0.000 0.000 0.244 204 V C 2.593 178.650 176.094 -0.061 0.000 1.041 204 V CA 1.359 63.681 62.300 0.037 0.000 1.025 204 V CB -0.658 31.201 31.823 0.059 0.000 0.656 204 V HN 0.434 nan 8.190 nan 0.000 0.451 205 I N 0.432 120.970 120.570 -0.053 0.000 2.208 205 I HA -0.218 3.952 4.170 0.000 0.000 0.245 205 I C 2.519 178.593 176.117 -0.072 0.000 1.097 205 I CA 1.996 63.248 61.300 -0.080 0.000 1.363 205 I CB -1.712 36.244 38.000 -0.073 0.000 1.051 205 I HN 0.334 nan 8.210 nan 0.000 0.413 206 T N 1.444 115.957 114.554 -0.069 0.000 2.867 206 T HA -0.057 4.293 4.350 0.000 0.000 0.268 206 T C 2.145 176.788 174.700 -0.095 0.000 1.057 206 T CA 0.866 62.924 62.100 -0.069 0.000 1.136 206 T CB -0.190 68.636 68.868 -0.071 0.000 0.874 206 T HN 0.220 nan 8.240 nan 0.000 0.466 207 L N 0.585 121.690 121.223 -0.197 0.000 2.056 207 L HA -0.075 4.266 4.340 0.000 0.000 0.207 207 L C 2.705 179.439 176.870 -0.226 0.000 1.078 207 L CA 1.390 55.998 54.840 -0.387 0.000 0.749 207 L CB -0.468 41.077 42.059 -0.856 0.000 0.901 207 L HN 0.315 nan 8.230 nan 0.000 0.433 208 E N 0.037 120.163 120.200 -0.123 0.000 2.085 208 E HA -0.214 4.136 4.350 0.000 0.000 0.194 208 E C 1.808 178.561 176.600 0.255 0.000 0.994 208 E CA 1.278 57.767 56.400 0.148 0.000 0.801 208 E CB -0.141 29.618 29.700 0.098 0.000 0.743 208 E HN 0.455 nan 8.360 nan 0.000 0.453 209 N N 0.137 118.920 118.700 0.139 0.000 2.381 209 N HA -0.041 4.699 4.740 0.000 0.000 0.182 209 N C 1.194 176.806 175.510 0.170 0.000 1.025 209 N CA 0.739 53.879 53.050 0.151 0.000 0.888 209 N CB 0.136 38.663 38.487 0.066 0.000 0.965 209 N HN -0.039 nan 8.380 nan 0.000 0.438 210 S N -0.729 115.076 115.700 0.175 0.000 2.540 210 S HA 0.041 4.511 4.470 0.000 0.000 0.218 210 S C 1.161 175.933 174.600 0.286 0.000 0.977 210 S CA -0.675 57.623 58.200 0.162 0.000 0.918 210 S CB 0.145 63.388 63.200 0.072 0.000 0.806 210 S HN 0.443 nan 8.310 nan 0.000 0.496 211 W N 3.267 124.722 121.300 0.259 0.000 2.318 211 W HA -0.157 4.503 4.660 0.000 0.000 0.313 211 W C 2.132 178.717 176.519 0.110 0.000 1.221 211 W CA 1.688 59.209 57.345 0.294 0.000 1.266 211 W CB -0.952 28.705 29.460 0.327 0.000 1.150 211 W HN 0.297 nan 8.180 nan 0.000 0.496 212 G N -0.142 108.707 108.800 0.082 0.000 2.421 212 G HA2 -0.331 3.630 3.960 0.000 0.000 0.216 212 G HA3 -0.331 3.630 3.960 0.000 0.000 0.216 212 G C 1.505 176.289 174.900 -0.192 0.000 1.171 212 G CA 1.283 46.280 45.100 -0.171 0.000 0.775 212 G HN 0.250 nan 8.290 nan 0.000 0.543 213 R N 0.405 120.850 120.500 -0.091 0.000 2.081 213 R HA 0.115 4.456 4.340 0.000 0.000 0.235 213 R C 2.518 178.700 176.300 -0.197 0.000 1.131 213 R CA 1.130 57.153 56.100 -0.129 0.000 0.960 213 R CB -0.782 29.471 30.300 -0.078 0.000 0.856 213 R HN 0.394 nan 8.270 nan 0.000 0.436 214 L N -0.190 120.955 121.223 -0.130 0.000 2.046 214 L HA -0.131 4.209 4.340 0.000 0.000 0.208 214 L C 2.355 179.091 176.870 -0.223 0.000 1.077 214 L CA 1.588 56.352 54.840 -0.126 0.000 0.747 214 L CB -0.445 41.660 42.059 0.077 0.000 0.896 214 L HN 0.203 nan 8.230 nan 0.000 0.432 215 S N -0.739 114.769 115.700 -0.320 0.000 2.356 215 S HA -0.178 4.293 4.470 0.000 0.000 0.223 215 S C 2.013 176.423 174.600 -0.316 0.000 1.032 215 S CA 1.912 59.883 58.200 -0.382 0.000 1.005 215 S CB -0.337 62.482 63.200 -0.636 0.000 0.867 215 S HN 0.466 nan 8.310 nan 0.000 0.449 216 T N 2.381 116.748 114.554 -0.311 0.000 2.777 216 T HA 0.008 4.358 4.350 0.000 0.000 0.266 216 T C 2.166 176.681 174.700 -0.308 0.000 1.040 216 T CA 1.148 63.084 62.100 -0.273 0.000 1.141 216 T CB -0.536 68.194 68.868 -0.229 0.000 0.868 216 T HN 0.446 nan 8.240 nan 0.000 0.444 217 A N 1.271 123.832 122.820 -0.431 0.000 1.908 217 A HA -0.042 4.279 4.320 0.000 0.000 0.218 217 A C 2.304 179.502 177.584 -0.644 0.000 1.181 217 A CA 1.294 52.899 52.037 -0.720 0.000 0.627 217 A CB -0.829 17.415 19.000 -1.260 0.000 0.818 217 A HN 0.520 nan 8.150 nan 0.000 0.445 218 I N -0.778 119.554 120.570 -0.396 0.000 2.202 218 I HA -0.297 3.873 4.170 0.000 0.000 0.242 218 I C 2.757 178.863 176.117 -0.019 0.000 1.091 218 I CA 1.550 62.828 61.300 -0.037 0.000 1.368 218 I CB -0.417 37.610 38.000 0.045 0.000 1.058 218 I HN 0.423 nan 8.210 nan 0.000 0.410 219 Q N 0.285 120.022 119.800 -0.105 0.000 2.224 219 Q HA -0.145 4.195 4.340 0.000 0.000 0.203 219 Q C 1.570 177.518 176.000 -0.087 0.000 0.970 219 Q CA 0.980 56.723 55.803 -0.101 0.000 0.865 219 Q CB 0.088 28.705 28.738 -0.201 0.000 0.922 219 Q HN 0.510 nan 8.270 nan 0.000 0.445 220 E N 0.647 120.779 120.200 -0.113 0.000 2.474 220 E HA 0.024 4.375 4.350 0.000 0.000 0.195 220 E C 0.433 177.012 176.600 -0.035 0.000 1.039 220 E CA 0.047 56.396 56.400 -0.085 0.000 0.881 220 E CB 0.461 30.091 29.700 -0.116 0.000 0.970 220 E HN 0.199 nan 8.360 nan 0.000 0.486 221 S N 1.551 117.252 115.700 0.001 0.000 2.576 221 S HA 0.010 4.480 4.470 0.000 0.000 0.272 221 S C 0.396 175.046 174.600 0.083 0.000 1.352 221 S CA -0.512 57.740 58.200 0.087 0.000 1.021 221 S CB 0.855 64.167 63.200 0.187 0.000 0.887 221 S HN 0.021 nan 8.310 nan 0.000 0.542 222 N N 1.498 120.249 118.700 0.085 0.000 2.527 222 N HA 0.134 4.874 4.740 0.000 0.000 0.236 222 N C -0.445 175.109 175.510 0.074 0.000 0.999 222 N CA 0.032 53.123 53.050 0.067 0.000 0.935 222 N CB -0.012 38.506 38.487 0.050 0.000 1.132 222 N HN 0.769 nan 8.380 nan 0.000 0.511 223 Q N 1.608 121.472 119.800 0.106 0.000 2.494 223 Q HA -0.242 4.099 4.340 0.000 0.000 0.266 223 Q C 0.748 176.803 176.000 0.092 0.000 1.053 223 Q CA 0.989 56.872 55.803 0.134 0.000 1.029 223 Q CB -1.562 27.224 28.738 0.079 0.000 1.423 223 Q HN 0.967 nan 8.270 nan 0.000 0.516 224 G N -2.161 106.631 108.800 -0.014 0.000 2.232 224 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 224 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 224 G C 0.159 174.994 174.900 -0.109 0.000 0.996 224 G CA -0.127 44.805 45.100 -0.281 0.000 0.626 224 G HN 1.067 nan 8.290 nan 0.000 0.509 225 A N 1.056 123.875 122.820 -0.002 0.000 2.320 225 A HA 0.699 5.020 4.320 0.000 0.000 0.287 225 A C 0.014 177.734 177.584 0.226 0.000 1.181 225 A CA -0.386 51.666 52.037 0.026 0.000 0.831 225 A CB 0.191 19.206 19.000 0.026 0.000 1.102 225 A HN 0.484 nan 8.150 nan 0.000 0.513 226 F N 1.479 121.427 119.950 -0.002 0.000 2.429 226 F HA 0.392 4.919 4.527 0.000 0.000 0.348 226 F C 1.477 177.282 175.800 0.008 0.000 1.109 226 F CA -0.552 57.439 58.000 -0.015 0.000 1.232 226 F CB 0.810 39.788 39.000 -0.037 0.000 1.157 226 F HN 0.706 nan 8.300 nan 0.000 0.564 227 A N 2.244 125.164 122.820 0.166 0.000 1.929 227 A HA 0.011 4.331 4.320 0.000 0.000 0.216 227 A C 0.789 178.428 177.584 0.092 0.000 1.176 227 A CA 1.289 53.382 52.037 0.093 0.000 0.628 227 A CB -0.482 18.537 19.000 0.032 0.000 0.816 227 A HN 0.602 nan 8.150 nan 0.000 0.444 228 S N 0.037 115.781 115.700 0.074 0.000 2.532 228 S HA 0.619 5.090 4.470 0.000 0.000 0.299 228 S C -3.006 171.618 174.600 0.040 0.000 1.105 228 S CA -1.628 56.596 58.200 0.041 0.000 1.018 228 S CB 2.097 65.290 63.200 -0.013 0.000 1.021 228 S HN 0.189 nan 8.310 nan 0.000 0.483 229 P HA 0.332 nan 4.420 nan 0.000 0.269 229 P C -0.834 176.371 177.300 -0.158 0.000 1.215 229 P CA -0.370 62.592 63.100 -0.231 0.000 0.780 229 P CB 0.558 31.840 31.700 -0.696 0.000 0.898 230 I N 1.544 122.035 120.570 -0.133 0.000 2.404 230 I HA 0.245 4.415 4.170 0.000 0.000 0.293 230 I C 0.730 176.703 176.117 -0.240 0.000 0.992 230 I CA -0.783 60.438 61.300 -0.131 0.000 1.149 230 I CB 1.720 39.693 38.000 -0.046 0.000 1.315 230 I HN 0.347 nan 8.210 nan 0.000 0.446 231 Q N 6.619 126.283 119.800 -0.227 0.000 2.274 231 Q HA 0.589 4.929 4.340 0.000 0.000 0.256 231 Q C -1.455 174.346 176.000 -0.332 0.000 0.927 231 Q CA -0.347 55.281 55.803 -0.290 0.000 0.939 231 Q CB 1.239 29.867 28.738 -0.183 0.000 1.201 231 Q HN 0.603 nan 8.270 nan 0.000 0.426 232 L N 1.979 122.855 121.223 -0.579 0.000 2.235 232 L HA 0.560 4.901 4.340 0.000 0.000 0.260 232 L C -0.548 176.131 176.870 -0.319 0.000 1.025 232 L CA -1.091 53.452 54.840 -0.494 0.000 0.836 232 L CB 2.313 43.975 42.059 -0.661 0.000 1.395 232 L HN 0.618 nan 8.230 nan 0.000 0.443 233 Q N 0.050 119.834 119.800 -0.026 0.000 2.394 233 Q HA 0.492 4.832 4.340 0.000 0.000 0.273 233 Q C -1.174 174.986 176.000 0.267 0.000 1.089 233 Q CA -0.817 55.071 55.803 0.142 0.000 0.812 233 Q CB 3.162 31.928 28.738 0.046 0.000 1.353 233 Q HN 0.426 nan 8.270 nan 0.000 0.438 234 R N 0.536 121.175 120.500 0.231 0.000 2.574 234 R HA 0.311 4.651 4.340 0.000 0.000 0.266 234 R C 1.124 177.466 176.300 0.071 0.000 1.157 234 R CA -0.403 55.751 56.100 0.091 0.000 1.187 234 R CB 0.590 30.890 30.300 0.001 0.000 1.179 234 R HN 0.531 nan 8.270 nan 0.000 0.600 235 R N 0.887 121.424 120.500 0.062 0.000 2.127 235 R HA -0.146 4.194 4.340 0.000 0.000 0.238 235 R C 1.353 177.677 176.300 0.041 0.000 1.134 235 R CA 1.852 57.992 56.100 0.068 0.000 0.975 235 R CB -0.342 30.002 30.300 0.072 0.000 0.865 235 R HN 0.593 nan 8.270 nan 0.000 0.447 236 N N -0.416 118.302 118.700 0.030 0.000 2.449 236 N HA 0.019 4.759 4.740 0.000 0.000 0.191 236 N C 0.960 176.485 175.510 0.025 0.000 1.161 236 N CA 0.913 53.976 53.050 0.021 0.000 0.863 236 N CB 0.550 39.045 38.487 0.013 0.000 0.980 236 N HN 0.283 nan 8.380 nan 0.000 0.458 237 G N -0.515 108.306 108.800 0.036 0.000 2.199 237 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 237 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 237 G C 0.135 175.064 174.900 0.047 0.000 0.982 237 G CA 0.399 45.520 45.100 0.035 0.000 0.632 237 G HN 0.873 nan 8.290 nan 0.000 0.529 238 S N 0.715 116.450 115.700 0.058 0.000 2.572 238 S HA 0.597 5.068 4.470 0.000 0.000 0.279 238 S C 0.339 175.017 174.600 0.129 0.000 1.341 238 S CA -0.197 58.047 58.200 0.073 0.000 1.043 238 S CB 1.638 64.874 63.200 0.061 0.000 0.887 238 S HN 0.390 nan 8.310 nan 0.000 0.516 239 K N 1.576 122.043 120.400 0.112 0.000 2.098 239 K HA 0.570 4.890 4.320 0.000 0.000 0.261 239 K C -0.468 176.266 176.600 0.223 0.000 0.987 239 K CA -0.333 56.021 56.287 0.113 0.000 0.916 239 K CB 0.754 33.273 32.500 0.030 0.000 1.039 239 K HN 0.802 nan 8.250 nan 0.000 0.455 240 F N -2.658 117.283 119.950 -0.016 0.000 2.665 240 F HA 0.444 4.971 4.527 0.000 0.000 0.308 240 F C -0.917 174.866 175.800 -0.029 0.000 1.112 240 F CA -0.917 57.080 58.000 -0.006 0.000 0.972 240 F CB 1.124 40.122 39.000 -0.004 0.000 1.295 240 F HN 0.239 nan 8.300 nan 0.000 0.440 241 S N 1.423 117.085 115.700 -0.064 0.000 2.565 241 S HA 0.762 5.232 4.470 0.000 0.000 0.290 241 S C -0.864 173.590 174.600 -0.242 0.000 1.150 241 S CA -0.769 57.255 58.200 -0.293 0.000 1.058 241 S CB 1.862 64.851 63.200 -0.351 0.000 1.032 241 S HN 0.581 nan 8.310 nan 0.000 0.510 242 V N 3.062 122.751 119.914 -0.376 0.000 2.384 242 V HA 0.300 4.420 4.120 0.000 0.000 0.287 242 V C -0.852 175.014 176.094 -0.380 0.000 1.020 242 V CA -0.333 61.841 62.300 -0.210 0.000 0.850 242 V CB 0.757 32.533 31.823 -0.077 0.000 0.987 242 V HN 0.995 nan 8.190 nan 0.000 0.436 243 Y N 1.234 121.392 120.300 -0.237 0.000 2.430 243 Y HA 0.374 4.925 4.550 0.001 0.000 0.248 243 Y C 0.910 176.399 175.900 -0.684 0.000 1.108 243 Y CA -0.194 57.731 58.100 -0.293 0.000 1.264 243 Y CB 0.921 39.296 38.460 -0.140 0.000 1.172 243 Y HN 0.560 nan 8.280 nan 0.000 0.520 244 D N -1.125 118.836 120.400 -0.732 0.000 2.602 244 D HA 0.108 4.749 4.640 0.000 0.000 0.236 244 D C 0.250 176.105 176.300 -0.742 0.000 1.209 244 D CA -0.171 53.370 54.000 -0.764 0.000 0.831 244 D CB 3.174 43.795 40.800 -0.299 0.000 1.478 244 D HN -0.086 nan 8.370 nan 0.000 0.438 245 V N 2.669 122.287 119.914 -0.493 0.000 2.626 245 V HA -0.183 3.938 4.120 0.000 0.000 0.252 245 V C 2.230 178.264 176.094 -0.099 0.000 1.067 245 V CA 2.835 65.027 62.300 -0.180 0.000 1.081 245 V CB -0.409 31.306 31.823 -0.181 0.000 0.686 245 V HN 0.673 nan 8.190 nan 0.000 0.468 246 S N 0.438 116.066 115.700 -0.120 0.000 2.372 246 S HA -0.298 4.172 4.470 0.000 0.000 0.227 246 S C 2.054 176.650 174.600 -0.005 0.000 1.044 246 S CA 2.246 60.420 58.200 -0.043 0.000 1.050 246 S CB -0.935 62.238 63.200 -0.045 0.000 0.901 246 S HN 0.683 nan 8.310 nan 0.000 0.447 247 I N 0.475 121.036 120.570 -0.015 0.000 3.001 247 I HA 0.086 4.257 4.170 0.000 0.000 0.268 247 I C 1.459 177.618 176.117 0.070 0.000 1.267 247 I CA 0.805 62.124 61.300 0.031 0.000 1.472 247 I CB -0.028 38.000 38.000 0.047 0.000 1.089 247 I HN 0.325 nan 8.210 nan 0.000 0.468 248 L N -0.126 121.141 121.223 0.073 0.000 2.554 248 L HA 0.088 4.428 4.340 0.000 0.000 0.225 248 L C 2.134 179.085 176.870 0.135 0.000 1.104 248 L CA 0.087 55.005 54.840 0.130 0.000 0.866 248 L CB -0.078 42.079 42.059 0.164 0.000 1.047 248 L HN 0.163 nan 8.230 nan 0.000 0.468 249 I N 1.160 121.791 120.570 0.101 0.000 2.264 249 I HA -0.208 3.962 4.170 0.000 0.000 0.248 249 I C -0.426 175.757 176.117 0.111 0.000 1.111 249 I CA 1.476 62.837 61.300 0.101 0.000 1.382 249 I CB -1.121 36.928 38.000 0.081 0.000 1.060 249 I HN 0.265 nan 8.210 nan 0.000 0.418 250 P HA 0.080 nan 4.420 nan 0.000 0.245 250 P C 1.423 178.829 177.300 0.177 0.000 1.206 250 P CA 0.966 64.141 63.100 0.124 0.000 0.781 250 P CB 0.206 31.970 31.700 0.108 0.000 0.994 251 I N -1.699 118.994 120.570 0.205 0.000 3.039 251 I HA 0.099 4.269 4.170 0.000 0.000 0.270 251 I C 0.946 177.300 176.117 0.396 0.000 1.150 251 I CA 0.357 61.832 61.300 0.293 0.000 1.448 251 I CB 0.186 38.326 38.000 0.233 0.000 1.197 251 I HN -0.246 nan 8.210 nan 0.000 0.450 252 I N 0.861 121.619 120.570 0.314 0.000 2.359 252 I HA 0.307 4.477 4.170 0.000 0.000 0.294 252 I C 0.815 176.995 176.117 0.104 0.000 0.987 252 I CA -0.229 61.206 61.300 0.226 0.000 1.225 252 I CB 1.870 39.984 38.000 0.191 0.000 1.366 252 I HN 0.006 nan 8.210 nan 0.000 0.466 253 A N 6.956 129.790 122.820 0.024 0.000 2.085 253 A HA 0.506 4.827 4.320 0.000 0.000 0.208 253 A C 0.484 178.074 177.584 0.010 0.000 1.191 253 A CA 0.549 52.598 52.037 0.020 0.000 0.799 253 A CB 0.372 19.375 19.000 0.005 0.000 0.877 253 A HN 0.593 nan 8.150 nan 0.000 0.473 254 L N -0.478 120.751 121.223 0.009 0.000 2.434 254 L HA 0.598 4.939 4.340 0.000 0.000 0.260 254 L C -0.905 176.106 176.870 0.234 0.000 0.983 254 L CA -0.346 54.546 54.840 0.087 0.000 0.820 254 L CB 2.203 44.303 42.059 0.068 0.000 1.361 254 L HN 0.163 nan 8.230 nan 0.000 0.410 255 M N 2.080 121.759 119.600 0.131 0.000 2.530 255 M HA 0.464 4.944 4.480 0.000 0.000 0.307 255 M C -0.752 175.464 176.300 -0.140 0.000 1.161 255 M CA -0.911 54.338 55.300 -0.085 0.000 0.903 255 M CB 2.976 35.478 32.600 -0.164 0.000 1.711 255 M HN 0.338 nan 8.290 nan 0.000 0.451 256 V N 2.627 122.186 119.914 -0.592 0.000 2.649 256 V HA 0.169 4.290 4.120 0.000 0.000 0.292 256 V C -1.110 174.851 176.094 -0.222 0.000 1.055 256 V CA -0.159 61.913 62.300 -0.379 0.000 1.023 256 V CB 0.866 32.295 31.823 -0.657 0.000 0.992 256 V HN 0.702 nan 8.190 nan 0.000 0.480 257 Y N 7.513 127.704 120.300 -0.182 0.000 2.544 257 Y HA 0.309 4.859 4.550 0.000 0.000 0.330 257 Y C 1.177 176.986 175.900 -0.151 0.000 1.136 257 Y CA 0.145 58.160 58.100 -0.143 0.000 1.417 257 Y CB 0.565 38.963 38.460 -0.103 0.000 1.229 257 Y HN 0.695 nan 8.280 nan 0.000 0.532 258 R N 3.958 124.195 120.500 -0.438 0.000 2.167 258 R HA 0.232 4.573 4.340 0.000 0.000 0.195 258 R C -0.190 175.927 176.300 -0.305 0.000 1.027 258 R CA 1.047 56.984 56.100 -0.271 0.000 1.114 258 R CB -0.488 29.651 30.300 -0.268 0.000 1.075 258 R HN 0.710 nan 8.270 nan 0.000 0.538 259 C N -1.860 117.066 119.300 -0.623 0.000 3.321 259 C HA 0.859 5.319 4.460 0.000 0.000 0.329 259 C C -0.090 174.592 174.990 -0.514 0.000 1.394 259 C CA -1.716 57.072 59.018 -0.384 0.000 1.291 259 C CB 1.069 28.695 27.740 -0.189 0.000 1.606 259 C HN 0.401 nan 8.230 nan 0.000 0.463 260 A N 2.205 124.952 122.820 -0.122 0.000 2.407 260 A HA 0.686 5.007 4.320 0.000 0.000 0.248 260 A C -1.857 175.674 177.584 -0.088 0.000 1.082 260 A CA -0.526 51.499 52.037 -0.020 0.000 0.785 260 A CB -0.457 18.584 19.000 0.068 0.000 1.020 260 A HN 0.873 nan 8.150 nan 0.000 0.489 261 P HA 0.267 nan 4.420 nan 0.000 0.275 261 P C -2.470 174.807 177.300 -0.038 0.000 1.228 261 P CA -0.859 62.202 63.100 -0.065 0.000 0.786 261 P CB -0.044 31.621 31.700 -0.059 0.000 0.927 262 P HA 0.291 nan 4.420 nan 0.000 0.274 262 P C -2.142 175.148 177.300 -0.017 0.000 1.246 262 P CA -0.879 62.210 63.100 -0.019 0.000 0.795 262 P CB -1.036 30.659 31.700 -0.009 0.000 1.006 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 263 P CB 0.000 31.696 31.700 -0.007 0.000 0.726