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 2r3d_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 0.000 175.944 175.900 0.074 0.000 1.272 6 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 6 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 7 P HA 0.247 nan 4.420 nan 0.000 0.265 7 P C -0.750 176.655 177.300 0.176 0.000 1.187 7 P CA 0.160 63.361 63.100 0.168 0.000 0.766 7 P CB 0.749 32.531 31.700 0.136 0.000 0.820 8 I N 3.055 123.718 120.570 0.156 0.000 2.465 8 I HA 0.412 4.582 4.170 0.001 0.000 0.291 8 I C -1.189 175.029 176.117 0.169 0.000 1.014 8 I CA -0.903 60.499 61.300 0.171 0.000 1.093 8 I CB 1.018 39.118 38.000 0.166 0.000 1.267 8 I HN 0.088 nan 8.210 nan 0.000 0.431 9 I N 6.791 127.487 120.570 0.210 0.000 2.465 9 I HA 0.427 4.597 4.170 0.001 0.000 0.291 9 I C -0.504 175.800 176.117 0.312 0.000 1.014 9 I CA -0.676 60.778 61.300 0.257 0.000 1.093 9 I CB 1.618 39.780 38.000 0.271 0.000 1.267 9 I HN 0.560 nan 8.210 nan 0.000 0.431 10 N N 5.197 124.058 118.700 0.268 0.000 2.417 10 N HA 0.593 5.334 4.740 0.001 0.000 0.300 10 N C -1.349 174.253 175.510 0.153 0.000 1.102 10 N CA -0.267 52.894 53.050 0.185 0.000 0.886 10 N CB 2.925 41.479 38.487 0.111 0.000 1.203 10 N HN 0.443 nan 8.380 nan 0.000 0.496 11 F N 0.109 119.928 119.950 -0.219 0.000 2.628 11 F HA 0.336 4.863 4.527 0.000 0.000 0.309 11 F C -0.892 174.755 175.800 -0.255 0.000 1.108 11 F CA -0.450 57.284 58.000 -0.443 0.000 0.971 11 F CB 1.916 40.113 39.000 -1.337 0.000 1.279 11 F HN 0.257 nan 8.300 nan 0.000 0.441 12 T N 1.941 115.790 114.554 -1.174 0.000 2.893 12 T HA 0.382 4.732 4.350 0.001 0.000 0.293 12 T C 0.659 174.705 174.700 -1.090 0.000 1.027 12 T CA 0.211 61.829 62.100 -0.803 0.000 0.988 12 T CB 1.443 70.069 68.868 -0.402 0.000 1.043 12 T HN 0.820 nan 8.240 nan 0.000 0.461 13 T N 1.311 115.550 114.554 -0.526 0.000 3.067 13 T HA 0.306 4.657 4.350 0.001 0.000 0.261 13 T C 1.049 175.630 174.700 -0.199 0.000 1.110 13 T CA 0.322 62.255 62.100 -0.279 0.000 1.113 13 T CB -0.195 68.635 68.868 -0.063 0.000 0.917 13 T HN 0.786 nan 8.240 nan 0.000 0.499 14 A N 1.258 123.964 122.820 -0.190 0.000 2.476 14 A HA 0.541 4.862 4.320 0.001 0.000 0.275 14 A C 1.629 179.140 177.584 -0.121 0.000 1.133 14 A CA 0.056 52.038 52.037 -0.093 0.000 0.797 14 A CB -1.330 17.658 19.000 -0.021 0.000 1.081 14 A HN 1.346 nan 8.150 nan 0.000 0.510 15 G N 1.507 110.243 108.800 -0.106 0.000 2.179 15 G HA2 0.107 4.067 3.960 0.001 0.000 0.257 15 G HA3 0.107 4.067 3.960 0.001 0.000 0.257 15 G C 0.594 175.451 174.900 -0.072 0.000 1.010 15 G CA 0.460 45.509 45.100 -0.085 0.000 0.736 15 G HN 2.170 nan 8.290 nan 0.000 0.513 16 A N -0.054 122.715 122.820 -0.085 0.000 2.531 16 A HA 0.636 4.956 4.320 0.001 0.000 0.236 16 A C 0.998 178.609 177.584 0.044 0.000 1.062 16 A CA 1.516 53.546 52.037 -0.012 0.000 0.760 16 A CB 0.239 19.276 19.000 0.062 0.000 0.995 16 A HN 1.943 nan 8.150 nan 0.000 0.501 17 T N -1.331 113.286 114.554 0.105 0.000 2.887 17 T HA 0.469 4.820 4.350 0.001 0.000 0.292 17 T C 0.881 175.664 174.700 0.138 0.000 1.087 17 T CA -0.125 62.020 62.100 0.075 0.000 1.009 17 T CB 0.956 69.854 68.868 0.050 0.000 1.203 17 T HN 0.425 nan 8.240 nan 0.000 0.518 18 V N 0.919 120.880 119.914 0.077 0.000 2.332 18 V HA -0.173 3.947 4.120 0.001 0.000 0.248 18 V C 2.936 179.128 176.094 0.164 0.000 1.055 18 V CA 2.352 64.719 62.300 0.112 0.000 1.038 18 V CB -0.935 30.906 31.823 0.030 0.000 0.651 18 V HN 0.958 nan 8.190 nan 0.000 0.450 19 Q N 0.871 120.742 119.800 0.117 0.000 2.046 19 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 19 Q C 2.448 178.543 176.000 0.158 0.000 0.975 19 Q CA 2.280 58.150 55.803 0.112 0.000 0.836 19 Q CB -0.490 28.293 28.738 0.075 0.000 0.896 19 Q HN 0.785 nan 8.270 nan 0.000 0.428 20 S N -1.011 114.809 115.700 0.200 0.000 2.383 20 S HA -0.182 4.289 4.470 0.001 0.000 0.227 20 S C 1.984 176.843 174.600 0.432 0.000 1.026 20 S CA 1.040 59.403 58.200 0.272 0.000 0.981 20 S CB -0.841 62.499 63.200 0.233 0.000 0.818 20 S HN 0.548 nan 8.310 nan 0.000 0.472 21 Y N 2.825 123.312 120.300 0.312 0.000 2.200 21 Y HA -0.031 4.519 4.550 0.001 0.000 0.290 21 Y C 2.567 178.551 175.900 0.140 0.000 1.137 21 Y CA 1.787 60.008 58.100 0.202 0.000 1.163 21 Y CB -1.011 37.513 38.460 0.108 0.000 0.988 21 Y HN 0.279 nan 8.280 nan 0.000 0.518 22 T N 1.045 115.644 114.554 0.075 0.000 2.746 22 T HA -0.179 4.171 4.350 0.001 0.000 0.267 22 T C 1.604 176.274 174.700 -0.050 0.000 1.039 22 T CA 1.599 63.673 62.100 -0.043 0.000 1.142 22 T CB -0.290 68.606 68.868 0.045 0.000 0.866 22 T HN 0.399 nan 8.240 nan 0.000 0.444 23 N N 0.999 119.730 118.700 0.051 0.000 2.120 23 N HA -0.056 4.684 4.740 0.001 0.000 0.188 23 N C 1.563 177.114 175.510 0.069 0.000 1.024 23 N CA 0.839 53.928 53.050 0.065 0.000 0.852 23 N CB -0.669 37.886 38.487 0.114 0.000 1.003 23 N HN 0.372 nan 8.380 nan 0.000 0.424 24 F N 2.370 122.287 119.950 -0.056 0.000 2.046 24 F HA -0.128 4.399 4.527 0.000 0.000 0.297 24 F C 2.048 177.730 175.800 -0.196 0.000 1.123 24 F CA 1.148 59.095 58.000 -0.089 0.000 1.199 24 F CB -0.425 38.494 39.000 -0.136 0.000 0.972 24 F HN -0.143 nan 8.300 nan 0.000 0.474 25 I N 0.532 120.699 120.570 -0.670 0.000 2.208 25 I HA -0.262 3.908 4.170 0.001 0.000 0.245 25 I C 2.544 178.414 176.117 -0.411 0.000 1.097 25 I CA 1.431 62.292 61.300 -0.732 0.000 1.363 25 I CB -1.377 36.239 38.000 -0.640 0.000 1.051 25 I HN 0.190 nan 8.210 nan 0.000 0.413 26 R N 1.146 121.495 120.500 -0.252 0.000 2.091 26 R HA -0.110 4.230 4.340 0.001 0.000 0.238 26 R C 2.347 178.573 176.300 -0.124 0.000 1.136 26 R CA 1.723 57.739 56.100 -0.140 0.000 0.959 26 R CB -0.399 29.858 30.300 -0.072 0.000 0.856 26 R HN 0.367 nan 8.270 nan 0.000 0.437 27 A N -0.504 122.241 122.820 -0.125 0.000 1.898 27 A HA -0.073 4.247 4.320 0.001 0.000 0.216 27 A C 2.244 179.759 177.584 -0.116 0.000 1.181 27 A CA 1.519 53.514 52.037 -0.071 0.000 0.620 27 A CB -0.557 18.448 19.000 0.007 0.000 0.819 27 A HN 0.177 nan 8.150 nan 0.000 0.442 28 V N 0.214 119.974 119.914 -0.257 0.000 2.287 28 V HA -0.303 3.817 4.120 0.001 0.000 0.248 28 V C 2.628 178.635 176.094 -0.146 0.000 1.053 28 V CA 2.328 64.482 62.300 -0.244 0.000 1.027 28 V CB -0.862 30.694 31.823 -0.446 0.000 0.646 28 V HN 0.530 nan 8.190 nan 0.000 0.447 29 R N 0.132 120.540 120.500 -0.154 0.000 2.105 29 R HA -0.120 4.220 4.340 0.001 0.000 0.239 29 R C 2.454 178.723 176.300 -0.051 0.000 1.135 29 R CA 1.464 57.508 56.100 -0.092 0.000 0.967 29 R CB -0.806 29.441 30.300 -0.088 0.000 0.861 29 R HN 0.607 nan 8.270 nan 0.000 0.442 30 G N 0.676 109.447 108.800 -0.048 0.000 2.422 30 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 30 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 30 G C 1.481 176.376 174.900 -0.008 0.000 1.140 30 G CA 0.204 45.291 45.100 -0.020 0.000 0.775 30 G HN 0.116 nan 8.290 nan 0.000 0.545 31 R N -0.237 120.257 120.500 -0.010 0.000 2.210 31 R HA 0.278 4.619 4.340 0.001 0.000 0.203 31 R C 2.480 178.784 176.300 0.007 0.000 1.010 31 R CA 0.070 56.176 56.100 0.010 0.000 1.008 31 R CB -0.584 29.731 30.300 0.026 0.000 0.923 31 R HN 0.377 nan 8.270 nan 0.000 0.469 32 L N -0.233 120.985 121.223 -0.008 0.000 2.072 32 L HA -0.018 4.323 4.340 0.001 0.000 0.205 32 L C 1.200 178.072 176.870 0.003 0.000 1.079 32 L CA 1.021 55.859 54.840 -0.002 0.000 0.752 32 L CB -0.082 41.971 42.059 -0.010 0.000 0.906 32 L HN 0.046 nan 8.230 nan 0.000 0.436 33 T N -2.214 112.342 114.554 0.004 0.000 2.908 33 T HA 0.232 4.583 4.350 0.001 0.000 0.290 33 T C 0.990 175.693 174.700 0.006 0.000 1.034 33 T CA -0.055 62.051 62.100 0.010 0.000 1.010 33 T CB 1.731 70.611 68.868 0.021 0.000 1.068 33 T HN 0.263 nan 8.240 nan 0.000 0.481 34 T N 0.348 114.905 114.554 0.006 0.000 2.942 34 T HA 0.273 4.623 4.350 0.001 0.000 0.265 34 T C 1.640 176.344 174.700 0.007 0.000 1.062 34 T CA 1.122 63.225 62.100 0.005 0.000 1.139 34 T CB -0.432 68.436 68.868 0.001 0.000 0.883 34 T HN 1.577 nan 8.240 nan 0.000 0.468 35 G N 0.531 109.337 108.800 0.011 0.000 2.141 35 G HA2 -0.073 3.887 3.960 0.001 0.000 0.231 35 G HA3 -0.073 3.887 3.960 0.001 0.000 0.231 35 G C 0.908 175.815 174.900 0.012 0.000 0.984 35 G CA 0.236 45.343 45.100 0.012 0.000 0.660 35 G HN 1.004 nan 8.290 nan 0.000 0.525 36 A N -0.465 122.363 122.820 0.013 0.000 1.903 36 A HA 0.363 4.683 4.320 0.001 0.000 0.213 36 A C 1.142 178.737 177.584 0.018 0.000 1.185 36 A CA 1.575 53.619 52.037 0.012 0.000 0.628 36 A CB 0.026 19.031 19.000 0.009 0.000 0.830 36 A HN 0.470 nan 8.150 nan 0.000 0.446 37 D N 0.452 120.870 120.400 0.030 0.000 2.347 37 D HA 0.457 5.098 4.640 0.001 0.000 0.235 37 D C -1.172 175.145 176.300 0.028 0.000 1.149 37 D CA 0.158 54.181 54.000 0.039 0.000 0.850 37 D CB 1.023 41.871 40.800 0.081 0.000 1.061 37 D HN -0.022 nan 8.370 nan 0.000 0.487 38 V N 4.909 124.831 119.914 0.013 0.000 2.841 38 V HA 0.562 4.682 4.120 0.001 0.000 0.310 38 V C -0.185 175.907 176.094 -0.003 0.000 1.090 38 V CA -0.884 61.422 62.300 0.011 0.000 0.930 38 V CB 2.385 34.215 31.823 0.011 0.000 1.014 38 V HN 0.429 nan 8.190 nan 0.000 0.425 39 R N 1.954 122.463 120.500 0.015 0.000 2.514 39 R HA 0.538 4.878 4.340 0.001 0.000 0.296 39 R C -0.632 175.730 176.300 0.104 0.000 1.012 39 R CA -0.961 55.146 56.100 0.011 0.000 0.897 39 R CB 1.135 31.463 30.300 0.047 0.000 1.184 39 R HN 0.984 nan 8.270 nan 0.000 0.440 40 H N 1.690 120.769 119.070 0.014 0.000 2.713 40 H HA -0.209 4.348 4.556 0.001 0.000 0.311 40 H C -0.266 175.078 175.328 0.026 0.000 1.175 40 H CA 1.209 57.270 56.048 0.023 0.000 1.143 40 H CB -1.328 28.454 29.762 0.034 0.000 1.434 40 H HN 0.931 nan 8.280 nan 0.000 0.418 41 E N -2.665 117.586 120.200 0.086 0.000 3.801 41 E HA -0.246 4.104 4.350 0.001 0.000 0.319 41 E C -0.286 176.353 176.600 0.066 0.000 0.784 41 E CA 1.125 57.564 56.400 0.065 0.000 1.183 41 E CB -0.937 28.803 29.700 0.068 0.000 1.601 41 E HN 0.631 nan 8.360 nan 0.000 0.441 42 I N 1.201 121.817 120.570 0.077 0.000 2.355 42 I HA 0.291 4.461 4.170 0.001 0.000 0.288 42 I C -2.329 173.816 176.117 0.047 0.000 0.999 42 I CA -2.319 59.020 61.300 0.065 0.000 1.163 42 I CB 1.192 39.238 38.000 0.077 0.000 1.316 42 I HN -0.272 nan 8.210 nan 0.000 0.454 43 P HA 0.044 nan 4.420 nan 0.000 0.267 43 P C -0.790 176.534 177.300 0.039 0.000 1.200 43 P CA -0.006 63.115 63.100 0.035 0.000 0.772 43 P CB 0.665 32.383 31.700 0.031 0.000 0.855 44 V N 4.184 124.123 119.914 0.042 0.000 2.555 44 V HA 0.289 4.409 4.120 0.001 0.000 0.302 44 V C 0.523 176.665 176.094 0.080 0.000 1.038 44 V CA -0.813 61.517 62.300 0.050 0.000 0.887 44 V CB 1.471 33.319 31.823 0.041 0.000 0.991 44 V HN 0.385 nan 8.190 nan 0.000 0.434 45 L N 4.858 126.140 121.223 0.098 0.000 2.473 45 L HA 0.277 4.618 4.340 0.001 0.000 0.268 45 L C -2.106 174.811 176.870 0.079 0.000 1.215 45 L CA -1.416 53.477 54.840 0.089 0.000 0.823 45 L CB 0.355 42.486 42.059 0.120 0.000 1.099 45 L HN 0.418 nan 8.230 nan 0.000 0.483 46 P HA -0.051 nan 4.420 nan 0.000 0.265 46 P C -0.784 176.444 177.300 -0.120 0.000 1.187 46 P CA -0.069 63.002 63.100 -0.048 0.000 0.766 46 P CB 0.270 31.927 31.700 -0.072 0.000 0.820 47 N N 2.448 120.962 118.700 -0.310 0.000 2.483 47 N HA -0.018 4.722 4.740 0.001 0.000 0.264 47 N C 1.145 176.454 175.510 -0.334 0.000 1.197 47 N CA 0.184 52.873 53.050 -0.601 0.000 0.927 47 N CB 0.246 38.047 38.487 -1.143 0.000 1.065 47 N HN 0.275 nan 8.380 nan 0.000 0.461 48 R N 2.718 123.067 120.500 -0.252 0.000 2.148 48 R HA 0.048 4.389 4.340 0.001 0.000 0.223 48 R C -0.104 176.084 176.300 -0.187 0.000 1.088 48 R CA 0.456 56.441 56.100 -0.193 0.000 0.985 48 R CB 0.059 30.268 30.300 -0.151 0.000 0.880 48 R HN 0.408 nan 8.270 nan 0.000 0.451 49 V N 1.853 121.642 119.914 -0.208 0.000 2.425 49 V HA 0.154 4.274 4.120 0.001 0.000 0.276 49 V C 1.103 177.100 176.094 -0.161 0.000 1.017 49 V CA 1.117 63.318 62.300 -0.165 0.000 1.062 49 V CB 0.541 32.271 31.823 -0.154 0.000 0.997 49 V HN 0.725 nan 8.190 nan 0.000 0.476 50 G N 4.342 113.066 108.800 -0.127 0.000 2.159 50 G HA2 -0.236 3.725 3.960 0.001 0.000 0.256 50 G HA3 -0.236 3.725 3.960 0.001 0.000 0.256 50 G C -0.083 174.745 174.900 -0.119 0.000 0.977 50 G CA 0.141 45.174 45.100 -0.111 0.000 0.652 50 G HN 0.785 nan 8.290 nan 0.000 0.531 51 L N 2.335 123.473 121.223 -0.140 0.000 2.433 51 L HA 0.578 4.918 4.340 0.001 0.000 0.275 51 L C -1.391 175.398 176.870 -0.135 0.000 1.128 51 L CA -1.836 52.919 54.840 -0.142 0.000 0.875 51 L CB 0.079 42.036 42.059 -0.170 0.000 1.171 51 L HN -0.015 nan 8.230 nan 0.000 0.463 52 P HA -0.029 nan 4.420 nan 0.000 0.265 52 P C 0.796 178.019 177.300 -0.127 0.000 1.187 52 P CA -0.063 62.974 63.100 -0.104 0.000 0.766 52 P CB 0.554 32.209 31.700 -0.077 0.000 0.820 53 I N 2.973 123.451 120.570 -0.154 0.000 2.493 53 I HA -0.207 3.963 4.170 0.001 0.000 0.254 53 I C 1.507 177.593 176.117 -0.052 0.000 1.160 53 I CA 1.402 62.580 61.300 -0.204 0.000 1.445 53 I CB -0.609 37.150 38.000 -0.403 0.000 1.086 53 I HN 0.342 nan 8.210 nan 0.000 0.433 54 N N 0.293 118.965 118.700 -0.046 0.000 2.571 54 N HA -0.164 4.576 4.740 0.001 0.000 0.189 54 N C 1.072 176.659 175.510 0.127 0.000 1.154 54 N CA 0.950 53.995 53.050 -0.010 0.000 0.907 54 N CB -0.437 38.003 38.487 -0.079 0.000 0.977 54 N HN 0.582 nan 8.380 nan 0.000 0.449 55 Q N -1.172 118.684 119.800 0.093 0.000 2.112 55 Q HA 0.271 4.611 4.340 0.001 0.000 0.222 55 Q C 0.829 176.799 176.000 -0.050 0.000 0.798 55 Q CA -0.344 55.498 55.803 0.066 0.000 1.060 55 Q CB 0.821 29.554 28.738 -0.008 0.000 1.184 55 Q HN 0.055 nan 8.270 nan 0.000 0.475 56 R N 0.055 120.458 120.500 -0.161 0.000 2.193 56 R HA 0.102 4.442 4.340 0.001 0.000 0.213 56 R C -0.481 175.305 176.300 -0.856 0.000 1.055 56 R CA 1.109 56.860 56.100 -0.583 0.000 0.995 56 R CB 0.355 30.135 30.300 -0.866 0.000 0.893 56 R HN -0.038 nan 8.270 nan 0.000 0.459 57 F N -0.666 119.025 119.950 -0.431 0.000 2.640 57 F HA 0.476 5.003 4.527 0.001 0.000 0.324 57 F C -0.038 175.563 175.800 -0.331 0.000 1.077 57 F CA -1.528 56.164 58.000 -0.514 0.000 0.965 57 F CB 1.433 39.900 39.000 -0.888 0.000 1.351 57 F HN -0.164 nan 8.300 nan 0.000 0.487 58 I N -0.139 120.467 120.570 0.061 0.000 2.865 58 I HA 0.708 4.879 4.170 0.001 0.000 0.302 58 I C -1.897 174.285 176.117 0.109 0.000 1.140 58 I CA -0.985 60.375 61.300 0.099 0.000 1.021 58 I CB 2.494 40.549 38.000 0.092 0.000 1.233 58 I HN 0.384 nan 8.210 nan 0.000 0.427 59 L N 4.815 126.131 121.223 0.154 0.000 2.329 59 L HA 0.670 5.011 4.340 0.001 0.000 0.279 59 L C -0.761 176.245 176.870 0.226 0.000 1.014 59 L CA -1.150 53.804 54.840 0.191 0.000 0.814 59 L CB 2.076 44.269 42.059 0.223 0.000 1.257 59 L HN 0.399 nan 8.230 nan 0.000 0.424 60 V N 2.113 122.183 119.914 0.261 0.000 2.326 60 V HA 0.217 4.337 4.120 0.001 0.000 0.281 60 V C -0.115 176.148 176.094 0.281 0.000 1.015 60 V CA -0.535 61.950 62.300 0.310 0.000 0.823 60 V CB 1.526 33.564 31.823 0.358 0.000 1.009 60 V HN 0.747 nan 8.190 nan 0.000 0.436 61 E N 5.396 125.742 120.200 0.244 0.000 2.130 61 E HA 0.502 4.852 4.350 0.001 0.000 0.284 61 E C -1.170 175.514 176.600 0.140 0.000 1.018 61 E CA -0.450 56.062 56.400 0.185 0.000 0.817 61 E CB 0.882 30.674 29.700 0.153 0.000 1.078 61 E HN 0.617 nan 8.360 nan 0.000 0.396 62 L N 3.603 124.901 121.223 0.125 0.000 2.296 62 L HA 0.431 4.771 4.340 0.001 0.000 0.286 62 L C -0.231 176.653 176.870 0.024 0.000 1.023 62 L CA -0.592 54.297 54.840 0.081 0.000 0.812 62 L CB 1.823 43.953 42.059 0.118 0.000 1.223 62 L HN 0.499 nan 8.230 nan 0.000 0.421 63 S N 1.862 117.534 115.700 -0.047 0.000 2.638 63 S HA 0.675 5.146 4.470 0.001 0.000 0.302 63 S C -0.891 173.642 174.600 -0.111 0.000 1.096 63 S CA -0.822 57.332 58.200 -0.077 0.000 0.953 63 S CB 2.085 65.233 63.200 -0.087 0.000 1.107 63 S HN 0.787 nan 8.310 nan 0.000 0.503 64 N N -0.575 118.064 118.700 -0.102 0.000 2.697 64 N HA 0.302 5.042 4.740 0.001 0.000 0.272 64 N C 0.123 175.603 175.510 -0.050 0.000 1.381 64 N CA -0.722 52.282 53.050 -0.077 0.000 0.797 64 N CB -0.132 38.325 38.487 -0.051 0.000 1.523 64 N HN 0.601 nan 8.380 nan 0.000 0.518 65 H N 0.008 119.018 119.070 -0.100 0.000 2.422 65 H HA 0.118 4.675 4.556 0.000 0.000 0.298 65 H C 1.377 176.658 175.328 -0.078 0.000 1.098 65 H CA 2.308 58.306 56.048 -0.084 0.000 1.315 65 H CB -0.316 29.406 29.762 -0.066 0.000 1.382 65 H HN 0.698 nan 8.280 nan 0.000 0.523 66 A N 0.181 122.903 122.820 -0.163 0.000 2.255 66 A HA -0.007 4.314 4.320 0.001 0.000 0.206 66 A C 0.704 178.150 177.584 -0.230 0.000 1.193 66 A CA 0.885 52.795 52.037 -0.212 0.000 0.794 66 A CB -0.218 18.715 19.000 -0.112 0.000 0.794 66 A HN 0.545 nan 8.150 nan 0.000 0.481 67 E N -1.677 118.393 120.200 -0.217 0.000 2.637 67 E HA -0.182 4.168 4.350 0.001 0.000 0.265 67 E C -0.619 175.840 176.600 -0.236 0.000 1.073 67 E CA 0.783 57.069 56.400 -0.191 0.000 0.778 67 E CB -1.970 27.627 29.700 -0.171 0.000 1.362 67 E HN 0.683 nan 8.360 nan 0.000 0.413 68 L N 0.101 121.147 121.223 -0.294 0.000 2.325 68 L HA 0.466 4.806 4.340 0.001 0.000 0.278 68 L C 0.545 177.284 176.870 -0.220 0.000 1.023 68 L CA -0.533 54.025 54.840 -0.471 0.000 0.811 68 L CB 1.933 43.542 42.059 -0.749 0.000 1.249 68 L HN -0.152 nan 8.230 nan 0.000 0.431 69 S N 1.425 117.073 115.700 -0.086 0.000 2.542 69 S HA 0.818 5.288 4.470 0.001 0.000 0.293 69 S C -0.716 173.981 174.600 0.161 0.000 1.089 69 S CA -0.666 57.559 58.200 0.041 0.000 0.961 69 S CB 2.550 65.775 63.200 0.043 0.000 1.062 69 S HN 0.437 nan 8.310 nan 0.000 0.483 70 V N -0.548 119.446 119.914 0.132 0.000 3.049 70 V HA 0.833 4.954 4.120 0.001 0.000 0.309 70 V C -0.845 175.346 176.094 0.162 0.000 1.148 70 V CA -0.659 61.742 62.300 0.169 0.000 0.990 70 V CB 1.778 33.693 31.823 0.154 0.000 1.039 70 V HN 0.716 nan 8.190 nan 0.000 0.430 71 T N 4.680 119.339 114.554 0.175 0.000 2.815 71 T HA 0.668 5.019 4.350 0.001 0.000 0.289 71 T C -0.388 174.517 174.700 0.341 0.000 1.000 71 T CA -0.288 61.951 62.100 0.233 0.000 0.958 71 T CB 0.963 69.971 68.868 0.234 0.000 0.944 71 T HN 0.660 nan 8.240 nan 0.000 0.442 72 L N 2.383 123.813 121.223 0.346 0.000 2.357 72 L HA 0.781 5.121 4.340 0.001 0.000 0.273 72 L C 0.431 177.512 176.870 0.352 0.000 1.080 72 L CA -1.035 54.025 54.840 0.368 0.000 0.803 72 L CB 1.028 43.267 42.059 0.300 0.000 1.174 72 L HN 0.634 nan 8.230 nan 0.000 0.443 73 A N 3.604 126.607 122.820 0.305 0.000 2.287 73 A HA 0.738 5.059 4.320 0.001 0.000 0.317 73 A C -0.929 176.741 177.584 0.142 0.000 1.220 73 A CA -0.422 51.680 52.037 0.109 0.000 0.835 73 A CB 0.705 19.621 19.000 -0.139 0.000 1.180 73 A HN 0.464 nan 8.150 nan 0.000 0.500 74 L N 2.007 123.330 121.223 0.166 0.000 2.325 74 L HA 0.417 4.757 4.340 0.001 0.000 0.278 74 L C 0.047 177.108 176.870 0.319 0.000 1.023 74 L CA -0.261 54.711 54.840 0.221 0.000 0.811 74 L CB 1.696 43.851 42.059 0.161 0.000 1.249 74 L HN 0.695 nan 8.230 nan 0.000 0.431 75 D N 1.124 121.714 120.400 0.316 0.000 2.295 75 D HA 0.105 4.745 4.640 0.001 0.000 0.248 75 D C 1.044 177.367 176.300 0.039 0.000 1.154 75 D CA -0.227 53.890 54.000 0.194 0.000 0.857 75 D CB 1.850 42.743 40.800 0.156 0.000 1.117 75 D HN 0.368 nan 8.370 nan 0.000 0.468 76 V N 2.170 122.044 119.914 -0.067 0.000 2.913 76 V HA -0.135 3.985 4.120 0.001 0.000 0.260 76 V C 1.885 177.960 176.094 -0.032 0.000 1.098 76 V CA 1.989 64.263 62.300 -0.042 0.000 1.121 76 V CB -1.318 30.464 31.823 -0.069 0.000 0.714 76 V HN 0.686 nan 8.190 nan 0.000 0.487 77 T N -0.569 113.940 114.554 -0.074 0.000 3.023 77 T HA -0.019 4.331 4.350 0.001 0.000 0.266 77 T C 1.227 175.937 174.700 0.016 0.000 1.093 77 T CA 1.365 63.433 62.100 -0.053 0.000 1.129 77 T CB -0.513 68.286 68.868 -0.114 0.000 0.899 77 T HN 0.745 nan 8.240 nan 0.000 0.491 78 N N -0.001 118.713 118.700 0.023 0.000 2.036 78 N HA 0.443 5.183 4.740 0.001 0.000 0.228 78 N C 0.906 176.517 175.510 0.168 0.000 1.368 78 N CA 0.274 53.400 53.050 0.127 0.000 0.846 78 N CB 0.100 38.411 38.487 -0.292 0.000 1.145 78 N HN 0.473 nan 8.380 nan 0.000 0.502 79 A N -0.629 122.259 122.820 0.113 0.000 2.861 79 A HA -0.287 4.034 4.320 0.001 0.000 0.261 79 A C -0.315 177.398 177.584 0.215 0.000 1.351 79 A CA 0.546 52.639 52.037 0.093 0.000 0.904 79 A CB -2.888 16.081 19.000 -0.052 0.000 1.076 79 A HN 0.548 nan 8.150 nan 0.000 0.729 80 Y N -1.025 119.300 120.300 0.042 0.000 2.397 80 Y HA 0.308 4.858 4.550 0.001 0.000 0.335 80 Y C 1.061 177.027 175.900 0.110 0.000 1.213 80 Y CA -0.350 57.778 58.100 0.046 0.000 1.391 80 Y CB 0.772 39.269 38.460 0.061 0.000 1.293 80 Y HN 0.097 nan 8.280 nan 0.000 0.557 81 V N 5.009 125.060 119.914 0.228 0.000 2.389 81 V HA -0.052 4.068 4.120 0.001 0.000 0.264 81 V C 0.780 177.115 176.094 0.402 0.000 1.049 81 V CA -0.128 62.338 62.300 0.277 0.000 0.932 81 V CB 0.608 32.589 31.823 0.264 0.000 1.011 81 V HN 0.810 nan 8.190 nan 0.000 0.475 82 V N 2.392 122.528 119.914 0.370 0.000 3.354 82 V HA 0.679 4.800 4.120 0.001 0.000 0.258 82 V C 0.817 177.135 176.094 0.372 0.000 1.159 82 V CA 1.103 63.655 62.300 0.420 0.000 1.125 82 V CB -0.249 31.760 31.823 0.309 0.000 0.774 82 V HN 0.961 nan 8.190 nan 0.000 0.464 83 G N -0.408 108.532 108.800 0.233 0.000 2.320 83 G HA2 0.526 4.486 3.960 0.001 0.000 0.296 83 G HA3 0.526 4.486 3.960 0.001 0.000 0.296 83 G C -1.724 173.295 174.900 0.198 0.000 1.306 83 G CA -0.190 44.921 45.100 0.018 0.000 0.836 83 G HN 1.141 nan 8.290 nan 0.000 0.517 84 Y N -1.238 119.000 120.300 -0.103 0.000 2.624 84 Y HA 0.862 5.412 4.550 0.000 0.000 0.334 84 Y C -0.940 174.722 175.900 -0.397 0.000 1.155 84 Y CA -1.440 56.636 58.100 -0.039 0.000 1.046 84 Y CB 1.539 40.054 38.460 0.092 0.000 1.316 84 Y HN 0.743 nan 8.280 nan 0.000 0.457 85 R N 2.535 122.633 120.500 -0.670 0.000 2.562 85 R HA 0.914 5.255 4.340 0.001 0.000 0.298 85 R C -1.726 174.420 176.300 -0.258 0.000 0.961 85 R CA -0.845 54.734 56.100 -0.869 0.000 0.881 85 R CB 1.668 31.090 30.300 -1.464 0.000 1.159 85 R HN 1.117 nan 8.270 nan 0.000 0.450 86 A N 3.369 126.063 122.820 -0.209 0.000 2.522 86 A HA 0.591 4.912 4.320 0.001 0.000 0.285 86 A C 0.335 177.800 177.584 -0.199 0.000 1.198 86 A CA 0.034 52.022 52.037 -0.082 0.000 0.742 86 A CB 0.953 19.976 19.000 0.038 0.000 1.176 86 A HN 1.122 nan 8.150 nan 0.000 0.444 87 G N 2.512 111.221 108.800 -0.151 0.000 2.583 87 G HA2 -0.323 3.637 3.960 0.001 0.000 0.292 87 G HA3 -0.323 3.637 3.960 0.001 0.000 0.292 87 G C 0.470 175.289 174.900 -0.135 0.000 1.203 87 G CA 0.445 45.467 45.100 -0.131 0.000 0.987 87 G HN 0.883 nan 8.290 nan 0.000 0.554 88 N N 1.721 120.349 118.700 -0.119 0.000 2.362 88 N HA 0.289 5.030 4.740 0.001 0.000 0.204 88 N C -0.045 175.375 175.510 -0.151 0.000 1.166 88 N CA 0.995 53.977 53.050 -0.113 0.000 0.831 88 N CB 0.505 38.946 38.487 -0.077 0.000 1.008 88 N HN 0.426 nan 8.380 nan 0.000 0.472 89 S N -0.097 115.491 115.700 -0.187 0.000 2.538 89 S HA 0.768 5.238 4.470 0.001 0.000 0.288 89 S C -0.722 173.617 174.600 -0.435 0.000 1.108 89 S CA -0.771 57.281 58.200 -0.247 0.000 0.971 89 S CB 2.574 65.742 63.200 -0.054 0.000 1.041 89 S HN 0.256 nan 8.310 nan 0.000 0.483 90 A N 2.191 124.623 122.820 -0.647 0.000 2.435 90 A HA 0.864 5.184 4.320 0.001 0.000 0.304 90 A C -2.004 174.930 177.584 -1.082 0.000 1.064 90 A CA -0.587 50.940 52.037 -0.850 0.000 0.727 90 A CB 0.929 19.503 19.000 -0.710 0.000 1.284 90 A HN 0.714 nan 8.150 nan 0.000 0.415 91 Y N 0.086 119.759 120.300 -1.045 0.000 2.425 91 Y HA 0.690 5.240 4.550 0.001 0.000 0.344 91 Y C -0.850 174.423 175.900 -1.045 0.000 0.969 91 Y CA -0.651 56.877 58.100 -0.954 0.000 1.052 91 Y CB 1.995 39.940 38.460 -0.858 0.000 1.215 91 Y HN 0.578 nan 8.280 nan 0.000 0.451 92 F N 2.007 121.722 119.950 -0.392 0.000 2.546 92 F HA 0.553 5.080 4.527 0.000 0.000 0.320 92 F C -0.584 175.114 175.800 -0.170 0.000 1.076 92 F CA -1.261 56.599 58.000 -0.234 0.000 0.928 92 F CB 1.009 39.938 39.000 -0.118 0.000 1.189 92 F HN 0.235 nan 8.300 nan 0.000 0.465 93 F N 0.778 120.883 119.950 0.259 0.000 2.450 93 F HA 0.113 4.640 4.527 0.000 0.000 0.339 93 F C 1.166 177.062 175.800 0.160 0.000 1.146 93 F CA -0.439 57.659 58.000 0.163 0.000 1.267 93 F CB 0.139 39.184 39.000 0.075 0.000 1.178 93 F HN 0.443 nan 8.300 nan 0.000 0.585 94 H N 3.825 123.033 119.070 0.231 0.000 3.216 94 H HA 0.007 4.564 4.556 0.001 0.000 0.283 94 H C -2.140 173.275 175.328 0.146 0.000 0.921 94 H CA -1.314 54.822 56.048 0.147 0.000 1.419 94 H CB 0.282 30.117 29.762 0.122 0.000 1.460 94 H HN 0.253 nan 8.280 nan 0.000 0.553 95 P HA -0.051 nan 4.420 nan 0.000 0.269 95 P C 0.105 177.145 177.300 -0.434 0.000 1.217 95 P CA 0.117 63.109 63.100 -0.180 0.000 0.783 95 P CB 0.740 32.383 31.700 -0.095 0.000 0.898 96 D N -0.043 120.236 120.400 -0.200 0.000 2.379 96 D HA 0.000 4.640 4.640 0.001 0.000 0.218 96 D C -0.011 176.235 176.300 -0.090 0.000 1.006 96 D CA 0.620 54.528 54.000 -0.154 0.000 0.893 96 D CB 0.125 40.897 40.800 -0.047 0.000 1.019 96 D HN 0.467 nan 8.370 nan 0.000 0.503 97 N N -1.393 117.268 118.700 -0.064 0.000 2.697 97 N HA 0.167 4.907 4.740 0.001 0.000 0.272 97 N C 0.258 175.748 175.510 -0.032 0.000 1.381 97 N CA -0.644 52.383 53.050 -0.037 0.000 0.797 97 N CB 0.657 39.128 38.487 -0.028 0.000 1.523 97 N HN -0.298 nan 8.380 nan 0.000 0.518 98 Q N -0.185 119.604 119.800 -0.019 0.000 2.124 98 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 98 Q C 0.775 176.767 176.000 -0.013 0.000 0.977 98 Q CA 1.928 57.723 55.803 -0.013 0.000 0.850 98 Q CB -0.199 28.535 28.738 -0.006 0.000 0.901 98 Q HN 0.696 nan 8.270 nan 0.000 0.429 99 E N 0.538 120.728 120.200 -0.017 0.000 2.058 99 E HA -0.160 4.191 4.350 0.001 0.000 0.194 99 E C 1.680 178.276 176.600 -0.007 0.000 0.997 99 E CA 1.580 57.970 56.400 -0.018 0.000 0.801 99 E CB -0.304 29.375 29.700 -0.034 0.000 0.746 99 E HN 0.458 nan 8.360 nan 0.000 0.450 100 D N -0.072 120.323 120.400 -0.009 0.000 2.144 100 D HA -0.074 4.566 4.640 0.001 0.000 0.200 100 D C 1.788 178.094 176.300 0.009 0.000 0.978 100 D CA 1.366 55.376 54.000 0.017 0.000 0.833 100 D CB -0.337 40.470 40.800 0.013 0.000 0.961 100 D HN 0.205 nan 8.370 nan 0.000 0.470 101 A N 1.021 123.828 122.820 -0.021 0.000 1.902 101 A HA -0.190 4.130 4.320 0.001 0.000 0.217 101 A C 2.125 179.682 177.584 -0.045 0.000 1.181 101 A CA 1.461 53.471 52.037 -0.045 0.000 0.623 101 A CB -0.365 18.615 19.000 -0.033 0.000 0.818 101 A HN 0.089 nan 8.150 nan 0.000 0.443 102 E N 0.379 120.578 120.200 -0.003 0.000 2.107 102 E HA -0.082 4.268 4.350 0.001 0.000 0.191 102 E C 2.197 178.871 176.600 0.124 0.000 0.982 102 E CA 1.146 57.564 56.400 0.029 0.000 0.809 102 E CB -0.331 29.396 29.700 0.046 0.000 0.756 102 E HN 0.439 nan 8.360 nan 0.000 0.459 103 A N 2.128 125.034 122.820 0.143 0.000 1.908 103 A HA -0.179 4.142 4.320 0.001 0.000 0.218 103 A C 2.348 180.128 177.584 0.326 0.000 1.181 103 A CA 1.781 53.985 52.037 0.277 0.000 0.627 103 A CB -1.017 18.096 19.000 0.189 0.000 0.818 103 A HN 0.505 nan 8.150 nan 0.000 0.445 104 I N -1.458 119.128 120.570 0.027 0.000 2.916 104 I HA -0.117 4.053 4.170 0.001 0.000 0.267 104 I C 1.950 177.787 176.117 -0.467 0.000 1.263 104 I CA 1.771 62.840 61.300 -0.386 0.000 1.471 104 I CB -1.048 36.502 38.000 -0.750 0.000 1.089 104 I HN 0.328 nan 8.210 nan 0.000 0.468 105 T N -2.600 111.804 114.554 -0.249 0.000 3.113 105 T HA -0.079 4.271 4.350 0.001 0.000 0.263 105 T C 1.532 176.092 174.700 -0.233 0.000 1.143 105 T CA 0.864 62.805 62.100 -0.264 0.000 1.090 105 T CB -0.755 67.969 68.868 -0.240 0.000 0.922 105 T HN 0.538 nan 8.240 nan 0.000 0.521 106 H N 0.132 119.180 119.070 -0.035 0.000 2.539 106 H HA 0.391 4.947 4.556 0.000 0.000 0.267 106 H C 0.452 175.839 175.328 0.099 0.000 0.982 106 H CA 0.022 56.121 56.048 0.086 0.000 1.146 106 H CB 0.312 30.222 29.762 0.246 0.000 1.382 106 H HN 0.376 nan 8.280 nan 0.000 0.577 107 L N 0.619 121.827 121.223 -0.024 0.000 2.334 107 L HA 0.130 4.470 4.340 0.001 0.000 0.275 107 L C 0.060 176.896 176.870 -0.058 0.000 1.036 107 L CA -0.785 53.914 54.840 -0.235 0.000 0.807 107 L CB 0.783 42.479 42.059 -0.605 0.000 1.231 107 L HN 0.020 nan 8.230 nan 0.000 0.438 108 F N 0.127 120.165 119.950 0.147 0.000 2.970 108 F HA -0.262 4.265 4.527 0.001 0.000 0.251 108 F C 1.892 177.722 175.800 0.049 0.000 0.993 108 F CA 0.935 58.986 58.000 0.084 0.000 0.869 108 F CB -2.509 36.518 39.000 0.045 0.000 0.762 108 F HN 0.723 nan 8.300 nan 0.000 0.817 109 T N -2.995 111.649 114.554 0.149 0.000 2.897 109 T HA -0.221 4.129 4.350 0.001 0.000 0.271 109 T C 1.285 176.012 174.700 0.046 0.000 1.084 109 T CA 1.565 63.703 62.100 0.064 0.000 1.123 109 T CB -0.184 68.695 68.868 0.019 0.000 0.865 109 T HN 0.614 nan 8.240 nan 0.000 0.496 110 D N 0.663 121.103 120.400 0.067 0.000 2.363 110 D HA 0.152 4.793 4.640 0.001 0.000 0.214 110 D C 0.611 176.916 176.300 0.008 0.000 1.093 110 D CA -0.430 53.587 54.000 0.029 0.000 0.837 110 D CB -0.304 40.515 40.800 0.031 0.000 0.948 110 D HN 0.402 nan 8.370 nan 0.000 0.507 111 V N 1.357 121.278 119.914 0.012 0.000 2.715 111 V HA -0.057 4.063 4.120 0.001 0.000 0.299 111 V C 1.564 177.604 176.094 -0.090 0.000 1.054 111 V CA 0.182 62.449 62.300 -0.056 0.000 1.077 111 V CB 1.593 33.354 31.823 -0.103 0.000 0.972 111 V HN -0.037 nan 8.190 nan 0.000 0.484 112 Q N 4.740 124.478 119.800 -0.103 0.000 2.079 112 Q HA -0.014 4.326 4.340 0.001 0.000 0.200 112 Q C 0.382 176.279 176.000 -0.173 0.000 0.974 112 Q CA 1.717 57.454 55.803 -0.110 0.000 0.840 112 Q CB 0.049 28.736 28.738 -0.086 0.000 0.898 112 Q HN 0.855 nan 8.270 nan 0.000 0.430 113 N N 0.957 119.514 118.700 -0.239 0.000 2.407 113 N HA 0.307 5.047 4.740 0.001 0.000 0.277 113 N C -1.205 173.927 175.510 -0.630 0.000 0.995 113 N CA -0.298 52.493 53.050 -0.432 0.000 0.903 113 N CB 1.619 39.908 38.487 -0.330 0.000 1.218 113 N HN 0.083 nan 8.380 nan 0.000 0.487 114 R N 1.850 121.911 120.500 -0.731 0.000 2.494 114 R HA 0.515 4.855 4.340 0.001 0.000 0.305 114 R C -1.073 174.742 176.300 -0.808 0.000 0.959 114 R CA -0.624 55.127 56.100 -0.582 0.000 0.864 114 R CB 1.374 31.550 30.300 -0.205 0.000 1.159 114 R HN 0.498 nan 8.270 nan 0.000 0.446 115 Y N -0.261 119.801 120.300 -0.396 0.000 2.524 115 Y HA 0.372 4.923 4.550 0.001 0.000 0.347 115 Y C -0.075 175.672 175.900 -0.255 0.000 1.005 115 Y CA -0.921 56.975 58.100 -0.339 0.000 1.025 115 Y CB 2.758 40.924 38.460 -0.489 0.000 1.275 115 Y HN 0.396 nan 8.280 nan 0.000 0.460 116 T N 3.791 118.362 114.554 0.028 0.000 2.815 116 T HA 0.444 4.794 4.350 0.001 0.000 0.289 116 T C -0.576 174.128 174.700 0.007 0.000 1.000 116 T CA -0.678 61.437 62.100 0.024 0.000 0.958 116 T CB -0.047 68.884 68.868 0.105 0.000 0.944 116 T HN 0.200 nan 8.240 nan 0.000 0.442 117 F N 1.477 121.443 119.950 0.026 0.000 2.539 117 F HA 0.350 4.877 4.527 0.001 0.000 0.340 117 F C 1.579 177.285 175.800 -0.156 0.000 1.185 117 F CA -0.825 57.051 58.000 -0.206 0.000 1.333 117 F CB 0.339 38.802 39.000 -0.896 0.000 1.152 117 F HN 0.648 nan 8.300 nan 0.000 0.602 118 A N 1.829 124.715 122.820 0.109 0.000 2.238 118 A HA 0.211 4.532 4.320 0.001 0.000 0.210 118 A C 0.116 177.727 177.584 0.044 0.000 1.179 118 A CA 0.077 52.136 52.037 0.037 0.000 0.827 118 A CB -0.969 18.099 19.000 0.114 0.000 0.856 118 A HN 0.527 nan 8.150 nan 0.000 0.488 119 F N -2.662 117.428 119.950 0.233 0.000 2.541 119 F HA 0.812 5.340 4.527 0.001 0.000 0.331 119 F C 0.540 176.528 175.800 0.313 0.000 1.057 119 F CA -1.319 56.798 58.000 0.196 0.000 0.975 119 F CB 0.323 39.391 39.000 0.114 0.000 1.246 119 F HN -0.015 nan 8.300 nan 0.000 0.484 120 G N -0.804 108.218 108.800 0.371 0.000 2.522 120 G HA2 0.435 4.395 3.960 0.001 0.000 0.304 120 G HA3 0.435 4.395 3.960 0.001 0.000 0.304 120 G C 0.408 175.200 174.900 -0.179 0.000 1.210 120 G CA -0.689 44.500 45.100 0.148 0.000 0.960 120 G HN 1.128 nan 8.290 nan 0.000 0.497 121 G N -1.016 107.311 108.800 -0.789 0.000 3.141 121 G HA2 0.103 4.063 3.960 0.001 0.000 0.218 121 G HA3 0.103 4.063 3.960 0.001 0.000 0.218 121 G C 0.585 175.003 174.900 -0.803 0.000 1.170 121 G CA -0.183 44.013 45.100 -1.507 0.000 0.769 121 G HN 0.820 nan 8.290 nan 0.000 0.546 122 N N -1.131 117.287 118.700 -0.470 0.000 2.453 122 N HA 0.073 4.813 4.740 0.001 0.000 0.253 122 N C 0.687 176.027 175.510 -0.283 0.000 1.252 122 N CA -0.480 52.338 53.050 -0.386 0.000 0.917 122 N CB 0.667 39.062 38.487 -0.153 0.000 1.117 122 N HN 0.033 nan 8.380 nan 0.000 0.442 123 Y N -0.049 120.181 120.300 -0.117 0.000 2.128 123 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 123 Y C 1.685 177.556 175.900 -0.048 0.000 1.154 123 Y CA 1.487 59.542 58.100 -0.074 0.000 1.149 123 Y CB -0.482 37.947 38.460 -0.051 0.000 0.976 123 Y HN 0.593 nan 8.280 nan 0.000 0.505 124 D N -0.357 120.117 120.400 0.123 0.000 2.116 124 D HA -0.208 4.433 4.640 0.001 0.000 0.193 124 D C 2.294 178.614 176.300 0.034 0.000 0.998 124 D CA 1.619 55.659 54.000 0.067 0.000 0.836 124 D CB -0.286 40.545 40.800 0.053 0.000 0.951 124 D HN 0.139 nan 8.370 nan 0.000 0.449 125 R N 0.863 121.374 120.500 0.018 0.000 2.062 125 R HA -0.004 4.336 4.340 0.001 0.000 0.231 125 R C 2.475 178.749 176.300 -0.044 0.000 1.136 125 R CA 0.972 57.070 56.100 -0.002 0.000 0.948 125 R CB -0.931 29.392 30.300 0.038 0.000 0.845 125 R HN 0.179 nan 8.270 nan 0.000 0.430 126 L N 0.437 121.642 121.223 -0.029 0.000 2.042 126 L HA -0.191 4.149 4.340 0.001 0.000 0.210 126 L C 2.345 179.213 176.870 -0.004 0.000 1.076 126 L CA 1.939 56.770 54.840 -0.015 0.000 0.749 126 L CB -0.559 41.526 42.059 0.045 0.000 0.893 126 L HN 0.363 nan 8.230 nan 0.000 0.432 127 E N -0.490 119.728 120.200 0.031 0.000 2.110 127 E HA -0.280 4.070 4.350 0.001 0.000 0.193 127 E C 2.135 178.724 176.600 -0.018 0.000 0.988 127 E CA 1.040 57.450 56.400 0.017 0.000 0.804 127 E CB -0.047 29.670 29.700 0.029 0.000 0.745 127 E HN 0.336 nan 8.360 nan 0.000 0.458 128 Q N 1.134 120.917 119.800 -0.028 0.000 2.050 128 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 128 Q C 2.012 177.967 176.000 -0.075 0.000 0.980 128 Q CA 1.428 57.205 55.803 -0.043 0.000 0.840 128 Q CB -0.182 28.533 28.738 -0.038 0.000 0.898 128 Q HN 0.292 nan 8.270 nan 0.000 0.424 129 L N -0.415 120.733 121.223 -0.124 0.000 2.156 129 L HA -0.015 4.325 4.340 0.001 0.000 0.208 129 L C 2.309 179.103 176.870 -0.128 0.000 1.095 129 L CA 0.876 55.609 54.840 -0.177 0.000 0.770 129 L CB -0.694 41.162 42.059 -0.340 0.000 0.914 129 L HN 0.256 nan 8.230 nan 0.000 0.439 130 A N -0.126 122.638 122.820 -0.092 0.000 2.014 130 A HA 0.123 4.443 4.320 0.001 0.000 0.218 130 A C 1.907 179.460 177.584 -0.051 0.000 1.163 130 A CA 1.100 53.097 52.037 -0.066 0.000 0.652 130 A CB -0.576 18.402 19.000 -0.037 0.000 0.808 130 A HN 0.531 nan 8.150 nan 0.000 0.449 131 G N -1.439 107.333 108.800 -0.045 0.000 2.143 131 G HA2 -0.213 3.748 3.960 0.001 0.000 0.248 131 G HA3 -0.213 3.748 3.960 0.001 0.000 0.248 131 G C -0.225 174.658 174.900 -0.027 0.000 0.991 131 G CA 0.289 45.367 45.100 -0.035 0.000 0.689 131 G HN 0.573 nan 8.290 nan 0.000 0.522 132 N N -0.899 117.786 118.700 -0.025 0.000 2.405 132 N HA 0.523 5.263 4.740 0.001 0.000 0.274 132 N C -0.168 175.332 175.510 -0.018 0.000 1.170 132 N CA -0.637 52.401 53.050 -0.021 0.000 0.848 132 N CB 1.700 40.175 38.487 -0.021 0.000 1.629 132 N HN 0.132 nan 8.380 nan 0.000 0.481 133 L N 1.336 122.546 121.223 -0.022 0.000 2.439 133 L HA 0.428 4.768 4.340 0.001 0.000 0.259 133 L C 2.089 178.933 176.870 -0.043 0.000 1.129 133 L CA -0.568 54.254 54.840 -0.030 0.000 0.803 133 L CB 0.962 43.000 42.059 -0.034 0.000 1.161 133 L HN 0.420 nan 8.230 nan 0.000 0.462 134 R N 0.584 121.038 120.500 -0.075 0.000 2.103 134 R HA -0.205 4.136 4.340 0.001 0.000 0.242 134 R C 1.835 178.089 176.300 -0.077 0.000 1.142 134 R CA 2.039 58.077 56.100 -0.103 0.000 0.960 134 R CB -0.222 29.941 30.300 -0.227 0.000 0.858 134 R HN 0.733 nan 8.270 nan 0.000 0.439 135 E N -0.060 120.098 120.200 -0.071 0.000 2.401 135 E HA -0.146 4.204 4.350 0.001 0.000 0.199 135 E C 0.536 177.115 176.600 -0.036 0.000 1.023 135 E CA 0.914 57.283 56.400 -0.051 0.000 0.859 135 E CB -0.019 29.654 29.700 -0.045 0.000 0.780 135 E HN 0.278 nan 8.360 nan 0.000 0.523 136 N N 0.431 119.111 118.700 -0.033 0.000 2.200 136 N HA 0.245 4.985 4.740 0.001 0.000 0.224 136 N C -0.589 174.908 175.510 -0.022 0.000 1.179 136 N CA 0.015 53.050 53.050 -0.025 0.000 0.877 136 N CB 1.033 39.507 38.487 -0.023 0.000 1.072 136 N HN 0.189 nan 8.380 nan 0.000 0.519 137 I N 1.598 122.154 120.570 -0.024 0.000 2.354 137 I HA 0.175 4.346 4.170 0.001 0.000 0.286 137 I C 0.063 176.171 176.117 -0.014 0.000 1.007 137 I CA -0.553 60.737 61.300 -0.016 0.000 1.167 137 I CB 1.395 39.389 38.000 -0.010 0.000 1.320 137 I HN -0.233 nan 8.210 nan 0.000 0.458 138 E N 6.462 126.655 120.200 -0.012 0.000 2.384 138 E HA 0.335 4.686 4.350 0.001 0.000 0.266 138 E C -0.870 175.726 176.600 -0.006 0.000 1.012 138 E CA -0.016 56.377 56.400 -0.011 0.000 0.901 138 E CB 1.054 30.747 29.700 -0.011 0.000 0.967 138 E HN 0.429 nan 8.360 nan 0.000 0.435 139 L N 1.590 122.808 121.223 -0.008 0.000 2.333 139 L HA 0.796 5.136 4.340 0.001 0.000 0.269 139 L C 0.456 177.315 176.870 -0.019 0.000 1.010 139 L CA -0.566 54.269 54.840 -0.007 0.000 0.818 139 L CB 1.994 44.049 42.059 -0.005 0.000 1.306 139 L HN 0.790 nan 8.230 nan 0.000 0.430 140 G N 0.847 109.631 108.800 -0.027 0.000 2.356 140 G HA2 -0.106 3.854 3.960 0.001 0.000 0.288 140 G HA3 -0.106 3.854 3.960 0.001 0.000 0.288 140 G C -0.398 174.483 174.900 -0.033 0.000 1.302 140 G CA -0.290 44.784 45.100 -0.044 0.000 0.887 140 G HN 0.519 nan 8.290 nan 0.000 0.521 141 N N -0.510 118.170 118.700 -0.033 0.000 2.270 141 N HA 0.027 4.768 4.740 0.001 0.000 0.181 141 N C 2.336 177.848 175.510 0.003 0.000 1.016 141 N CA 2.750 55.798 53.050 -0.003 0.000 0.870 141 N CB -0.293 38.189 38.487 -0.009 0.000 0.979 141 N HN 0.779 nan 8.380 nan 0.000 0.431 142 G N 0.573 109.369 108.800 -0.007 0.000 2.414 142 G HA2 -0.124 3.837 3.960 0.001 0.000 0.215 142 G HA3 -0.124 3.837 3.960 0.001 0.000 0.215 142 G C -0.674 174.227 174.900 0.002 0.000 1.188 142 G CA 0.462 45.559 45.100 -0.004 0.000 0.783 142 G HN 0.339 nan 8.290 nan 0.000 0.537 143 P HA -0.080 nan 4.420 nan 0.000 0.215 143 P C 2.009 179.317 177.300 0.013 0.000 1.153 143 P CA 0.534 63.636 63.100 0.004 0.000 0.853 143 P CB -0.053 31.649 31.700 0.002 0.000 0.788 144 L N 0.450 121.689 121.223 0.027 0.000 2.017 144 L HA -0.163 4.178 4.340 0.001 0.000 0.208 144 L C 2.305 179.198 176.870 0.039 0.000 1.073 144 L CA 1.933 56.803 54.840 0.051 0.000 0.745 144 L CB -1.463 40.653 42.059 0.096 0.000 0.894 144 L HN -0.026 nan 8.230 nan 0.000 0.432 145 E N -0.498 119.720 120.200 0.029 0.000 2.085 145 E HA -0.285 4.065 4.350 0.001 0.000 0.194 145 E C 1.890 178.496 176.600 0.010 0.000 0.994 145 E CA 1.817 58.226 56.400 0.015 0.000 0.801 145 E CB -0.172 29.535 29.700 0.013 0.000 0.743 145 E HN 0.700 nan 8.360 nan 0.000 0.453 146 E N 0.062 120.268 120.200 0.010 0.000 2.107 146 E HA -0.121 4.229 4.350 0.001 0.000 0.191 146 E C 2.053 178.650 176.600 -0.005 0.000 0.982 146 E CA 0.744 57.150 56.400 0.009 0.000 0.809 146 E CB -0.087 29.616 29.700 0.004 0.000 0.756 146 E HN 0.396 nan 8.360 nan 0.000 0.459 147 A N 1.287 124.097 122.820 -0.016 0.000 1.902 147 A HA -0.172 4.149 4.320 0.001 0.000 0.217 147 A C 2.169 179.712 177.584 -0.068 0.000 1.181 147 A CA 1.033 53.039 52.037 -0.052 0.000 0.623 147 A CB -0.578 18.403 19.000 -0.032 0.000 0.818 147 A HN 0.131 nan 8.150 nan 0.000 0.443 148 I N -0.275 120.278 120.570 -0.030 0.000 2.208 148 I HA -0.247 3.923 4.170 0.001 0.000 0.245 148 I C 2.692 178.798 176.117 -0.018 0.000 1.097 148 I CA 1.544 62.827 61.300 -0.028 0.000 1.363 148 I CB -0.297 37.696 38.000 -0.011 0.000 1.051 148 I HN 0.228 nan 8.210 nan 0.000 0.413 149 S N 0.578 116.276 115.700 -0.003 0.000 2.368 149 S HA -0.140 4.330 4.470 0.001 0.000 0.224 149 S C 2.268 176.956 174.600 0.148 0.000 1.029 149 S CA 1.251 59.480 58.200 0.049 0.000 0.988 149 S CB -0.351 62.915 63.200 0.110 0.000 0.838 149 S HN 0.540 nan 8.310 nan 0.000 0.462 150 A N 1.338 124.202 122.820 0.073 0.000 1.883 150 A HA -0.076 4.244 4.320 0.001 0.000 0.217 150 A C 2.048 179.631 177.584 -0.002 0.000 1.186 150 A CA 1.337 53.402 52.037 0.047 0.000 0.624 150 A CB -0.729 18.233 19.000 -0.063 0.000 0.822 150 A HN 0.381 nan 8.150 nan 0.000 0.444 151 L N -2.034 119.109 121.223 -0.135 0.000 2.083 151 L HA -0.128 4.212 4.340 0.001 0.000 0.209 151 L C 2.366 179.265 176.870 0.048 0.000 1.083 151 L CA 1.900 56.582 54.840 -0.262 0.000 0.752 151 L CB -1.093 40.634 42.059 -0.552 0.000 0.899 151 L HN 0.596 nan 8.230 nan 0.000 0.433 152 Y N -1.319 118.936 120.300 -0.075 0.000 2.181 152 Y HA -0.301 4.249 4.550 0.000 0.000 0.288 152 Y C 1.921 177.747 175.900 -0.123 0.000 1.146 152 Y CA 1.701 59.726 58.100 -0.125 0.000 1.164 152 Y CB -0.218 38.032 38.460 -0.350 0.000 0.982 152 Y HN 0.186 nan 8.280 nan 0.000 0.515 153 Y N -1.622 118.821 120.300 0.237 0.000 2.490 153 Y HA -0.032 4.519 4.550 0.001 0.000 0.281 153 Y C 1.775 177.725 175.900 0.083 0.000 1.174 153 Y CA -0.129 58.056 58.100 0.141 0.000 1.295 153 Y CB -0.926 37.632 38.460 0.163 0.000 1.062 153 Y HN 0.265 nan 8.280 nan 0.000 0.522 154 Y N 1.275 121.625 120.300 0.083 0.000 2.128 154 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 154 Y C 2.605 178.505 175.900 -0.001 0.000 1.154 154 Y CA 1.653 59.751 58.100 -0.002 0.000 1.149 154 Y CB -0.609 37.790 38.460 -0.101 0.000 0.976 154 Y HN 0.166 nan 8.280 nan 0.000 0.505 155 S N -1.698 113.957 115.700 -0.076 0.000 2.447 155 S HA -0.136 4.335 4.470 0.001 0.000 0.233 155 S C 1.596 176.139 174.600 -0.095 0.000 1.006 155 S CA 1.306 59.454 58.200 -0.088 0.000 0.957 155 S CB -1.170 62.094 63.200 0.106 0.000 0.773 155 S HN 0.598 nan 8.310 nan 0.000 0.507 156 T N -3.040 111.494 114.554 -0.034 0.000 3.086 156 T HA 0.555 4.905 4.350 0.001 0.000 0.250 156 T C 1.461 176.146 174.700 -0.024 0.000 1.074 156 T CA 0.317 62.418 62.100 0.001 0.000 0.988 156 T CB 0.058 68.981 68.868 0.091 0.000 0.988 156 T HN 1.107 nan 8.240 nan 0.000 0.530 157 G N 0.572 109.324 108.800 -0.079 0.000 2.141 157 G HA2 -0.168 3.792 3.960 0.001 0.000 0.242 157 G HA3 -0.168 3.792 3.960 0.001 0.000 0.242 157 G C 0.909 175.796 174.900 -0.021 0.000 0.982 157 G CA -0.080 44.974 45.100 -0.077 0.000 0.662 157 G HN 0.877 nan 8.290 nan 0.000 0.527 158 G N -0.891 107.924 108.800 0.025 0.000 2.880 158 G HA2 0.395 4.355 3.960 0.001 0.000 0.209 158 G HA3 0.395 4.355 3.960 0.001 0.000 0.209 158 G C 0.496 175.428 174.900 0.054 0.000 1.157 158 G CA 1.351 46.454 45.100 0.005 0.000 0.779 158 G HN 0.745 nan 8.290 nan 0.000 0.539 159 T N 1.577 116.204 114.554 0.122 0.000 2.840 159 T HA 0.421 4.772 4.350 0.001 0.000 0.287 159 T C -0.632 174.173 174.700 0.175 0.000 0.991 159 T CA -0.625 61.564 62.100 0.149 0.000 0.964 159 T CB 2.204 71.197 68.868 0.207 0.000 0.954 159 T HN -0.049 nan 8.240 nan 0.000 0.438 160 Q N 1.885 121.735 119.800 0.082 0.000 2.368 160 Q HA 0.263 4.603 4.340 0.001 0.000 0.237 160 Q C 1.317 177.341 176.000 0.041 0.000 0.987 160 Q CA -0.645 55.200 55.803 0.071 0.000 0.896 160 Q CB 0.858 29.608 28.738 0.020 0.000 1.241 160 Q HN 0.565 nan 8.270 nan 0.000 0.485 161 L N 3.728 124.974 121.223 0.039 0.000 2.013 161 L HA -0.148 4.192 4.340 0.001 0.000 0.212 161 L C -0.986 175.797 176.870 -0.146 0.000 1.073 161 L CA 2.191 56.987 54.840 -0.073 0.000 0.753 161 L CB -1.401 40.622 42.059 -0.059 0.000 0.890 161 L HN 0.534 nan 8.230 nan 0.000 0.432 162 P HA -0.123 nan 4.420 nan 0.000 0.216 162 P C 1.545 178.780 177.300 -0.109 0.000 1.150 162 P CA 1.878 64.917 63.100 -0.102 0.000 0.837 162 P CB -0.133 31.527 31.700 -0.067 0.000 0.786 163 T N -0.499 113.995 114.554 -0.101 0.000 2.904 163 T HA -0.083 4.267 4.350 0.001 0.000 0.267 163 T C 1.643 176.226 174.700 -0.195 0.000 1.059 163 T CA 0.672 62.707 62.100 -0.108 0.000 1.137 163 T CB -0.788 68.040 68.868 -0.067 0.000 0.879 163 T HN -0.008 nan 8.240 nan 0.000 0.467 164 L N 1.619 122.676 121.223 -0.277 0.000 2.017 164 L HA 0.087 4.427 4.340 0.001 0.000 0.208 164 L C 2.600 179.126 176.870 -0.573 0.000 1.073 164 L CA 1.886 56.404 54.840 -0.536 0.000 0.745 164 L CB -0.976 40.663 42.059 -0.701 0.000 0.894 164 L HN 0.207 nan 8.230 nan 0.000 0.432 165 A N -0.400 122.257 122.820 -0.272 0.000 1.902 165 A HA -0.246 4.074 4.320 0.001 0.000 0.217 165 A C 2.548 180.132 177.584 0.001 0.000 1.181 165 A CA 1.766 53.788 52.037 -0.025 0.000 0.623 165 A CB -0.700 18.251 19.000 -0.081 0.000 0.818 165 A HN 0.522 nan 8.150 nan 0.000 0.443 166 R N -0.103 120.353 120.500 -0.072 0.000 2.081 166 R HA -0.114 4.226 4.340 0.001 0.000 0.235 166 R C 2.188 178.468 176.300 -0.034 0.000 1.131 166 R CA 1.848 57.927 56.100 -0.035 0.000 0.960 166 R CB -0.320 29.948 30.300 -0.053 0.000 0.856 166 R HN 0.481 nan 8.270 nan 0.000 0.436 167 S N 0.310 115.926 115.700 -0.139 0.000 2.382 167 S HA -0.096 4.374 4.470 0.001 0.000 0.228 167 S C 1.525 176.091 174.600 -0.056 0.000 1.027 167 S CA 1.136 59.239 58.200 -0.162 0.000 0.991 167 S CB -0.270 62.732 63.200 -0.329 0.000 0.823 167 S HN 0.246 nan 8.310 nan 0.000 0.469 168 F N 1.597 121.553 119.950 0.010 0.000 2.146 168 F HA 0.053 4.581 4.527 0.000 0.000 0.298 168 F C 2.055 177.908 175.800 0.089 0.000 1.096 168 F CA -0.016 58.035 58.000 0.085 0.000 1.275 168 F CB -0.904 38.221 39.000 0.208 0.000 1.008 168 F HN 0.142 nan 8.300 nan 0.000 0.480 169 I N -0.307 120.430 120.570 0.280 0.000 2.208 169 I HA -0.330 3.840 4.170 0.001 0.000 0.245 169 I C 2.334 178.570 176.117 0.199 0.000 1.097 169 I CA 1.378 62.827 61.300 0.248 0.000 1.363 169 I CB -0.450 37.664 38.000 0.190 0.000 1.051 169 I HN 0.079 nan 8.210 nan 0.000 0.413 170 I N -0.153 120.497 120.570 0.133 0.000 2.163 170 I HA -0.326 3.844 4.170 0.001 0.000 0.240 170 I C 2.691 178.886 176.117 0.131 0.000 1.081 170 I CA 1.288 62.649 61.300 0.101 0.000 1.353 170 I CB -0.449 37.584 38.000 0.056 0.000 1.054 170 I HN 0.338 nan 8.210 nan 0.000 0.407 171 C N 0.815 120.205 119.300 0.151 0.000 2.413 171 C HA -0.156 4.304 4.460 0.001 0.000 0.276 171 C C 2.753 177.856 174.990 0.188 0.000 1.236 171 C CA 0.606 59.730 59.018 0.177 0.000 1.735 171 C CB -0.879 26.980 27.740 0.199 0.000 2.031 171 C HN 0.431 nan 8.230 nan 0.000 0.474 172 I N 0.428 121.112 120.570 0.191 0.000 2.208 172 I HA -0.291 3.879 4.170 0.001 0.000 0.245 172 I C 2.717 178.927 176.117 0.155 0.000 1.097 172 I CA 1.665 63.049 61.300 0.140 0.000 1.363 172 I CB -0.528 37.506 38.000 0.057 0.000 1.051 172 I HN 0.504 nan 8.210 nan 0.000 0.413 173 Q N -0.101 119.815 119.800 0.194 0.000 2.083 173 Q HA -0.105 4.235 4.340 0.001 0.000 0.198 173 Q C 2.247 178.336 176.000 0.148 0.000 0.969 173 Q CA 1.253 57.159 55.803 0.171 0.000 0.838 173 Q CB -0.037 28.782 28.738 0.135 0.000 0.900 173 Q HN 0.524 nan 8.270 nan 0.000 0.436 174 M N -0.447 119.245 119.600 0.154 0.000 2.562 174 M HA -0.014 4.466 4.480 0.001 0.000 0.257 174 M C 1.473 177.930 176.300 0.261 0.000 1.099 174 M CA 1.004 56.418 55.300 0.190 0.000 1.099 174 M CB 0.244 32.931 32.600 0.145 0.000 1.427 174 M HN 0.221 nan 8.290 nan 0.000 0.489 175 I N -1.952 118.736 120.570 0.197 0.000 3.523 175 I HA -0.029 4.141 4.170 0.001 0.000 0.244 175 I C 2.166 178.307 176.117 0.039 0.000 1.110 175 I CA 0.282 61.676 61.300 0.157 0.000 1.517 175 I CB -0.166 37.969 38.000 0.225 0.000 1.505 175 I HN 0.002 nan 8.210 nan 0.000 0.460 176 S N 0.874 116.603 115.700 0.049 0.000 2.348 176 S HA -0.132 4.338 4.470 0.001 0.000 0.221 176 S C 1.797 176.362 174.600 -0.059 0.000 1.033 176 S CA 1.280 59.468 58.200 -0.020 0.000 1.010 176 S CB -0.238 62.955 63.200 -0.011 0.000 0.891 176 S HN 0.342 nan 8.310 nan 0.000 0.442 177 E N 1.695 121.911 120.200 0.026 0.000 2.110 177 E HA -0.047 4.303 4.350 0.001 0.000 0.193 177 E C 2.345 179.034 176.600 0.148 0.000 0.988 177 E CA 1.054 57.512 56.400 0.096 0.000 0.804 177 E CB -0.521 29.279 29.700 0.166 0.000 0.745 177 E HN 0.493 nan 8.360 nan 0.000 0.458 178 A N 1.670 124.559 122.820 0.115 0.000 1.933 178 A HA -0.079 4.242 4.320 0.001 0.000 0.218 178 A C 2.436 180.027 177.584 0.012 0.000 1.175 178 A CA 1.964 54.070 52.037 0.115 0.000 0.628 178 A CB -0.511 18.582 19.000 0.154 0.000 0.814 178 A HN 0.269 nan 8.150 nan 0.000 0.444 179 A N -0.224 122.549 122.820 -0.078 0.000 1.930 179 A HA -0.131 4.190 4.320 0.001 0.000 0.217 179 A C 2.241 179.742 177.584 -0.137 0.000 1.175 179 A CA 1.423 53.375 52.037 -0.141 0.000 0.627 179 A CB -0.401 18.495 19.000 -0.174 0.000 0.815 179 A HN 0.559 nan 8.150 nan 0.000 0.443 180 R N -2.050 118.323 120.500 -0.211 0.000 2.090 180 R HA 0.056 4.397 4.340 0.001 0.000 0.228 180 R C -0.621 175.395 176.300 -0.474 0.000 1.110 180 R CA 0.679 56.511 56.100 -0.447 0.000 0.973 180 R CB -0.086 29.654 30.300 -0.933 0.000 0.869 180 R HN 0.485 nan 8.270 nan 0.000 0.440 181 F N -0.191 119.765 119.950 0.010 0.000 2.507 181 F HA 0.220 4.747 4.527 0.001 0.000 0.328 181 F C 1.160 177.022 175.800 0.104 0.000 1.136 181 F CA -0.851 57.207 58.000 0.098 0.000 0.930 181 F CB 1.826 40.909 39.000 0.139 0.000 1.166 181 F HN -0.202 nan 8.300 nan 0.000 0.436 182 Q N 2.307 122.270 119.800 0.272 0.000 2.167 182 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 182 Q C 1.686 177.824 176.000 0.229 0.000 0.970 182 Q CA 1.768 57.687 55.803 0.194 0.000 0.855 182 Q CB -0.098 28.730 28.738 0.149 0.000 0.911 182 Q HN 0.851 nan 8.270 nan 0.000 0.438 183 Y N 0.495 120.902 120.300 0.178 0.000 2.207 183 Y HA -0.221 4.329 4.550 0.000 0.000 0.287 183 Y C 1.649 177.612 175.900 0.105 0.000 1.156 183 Y CA 1.840 60.016 58.100 0.128 0.000 1.182 183 Y CB 0.049 38.580 38.460 0.117 0.000 0.979 183 Y HN 0.131 nan 8.280 nan 0.000 0.521 184 I N -0.103 120.643 120.570 0.293 0.000 2.716 184 I HA -0.169 4.001 4.170 0.001 0.000 0.259 184 I C 2.397 178.592 176.117 0.130 0.000 1.172 184 I CA 1.202 62.596 61.300 0.157 0.000 1.478 184 I CB -0.368 37.737 38.000 0.176 0.000 1.104 184 I HN 0.273 nan 8.210 nan 0.000 0.439 185 E N 1.572 121.872 120.200 0.167 0.000 2.110 185 E HA -0.192 4.158 4.350 0.001 0.000 0.193 185 E C 2.280 178.981 176.600 0.169 0.000 0.988 185 E CA 1.396 57.914 56.400 0.197 0.000 0.804 185 E CB -0.179 29.584 29.700 0.107 0.000 0.745 185 E HN 0.480 nan 8.360 nan 0.000 0.458 186 G N 0.913 109.749 108.800 0.060 0.000 2.408 186 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 186 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 186 G C 1.428 176.296 174.900 -0.054 0.000 1.150 186 G CA 0.584 45.679 45.100 -0.008 0.000 0.776 186 G HN 0.236 nan 8.290 nan 0.000 0.542 187 E N 0.000 120.133 120.200 -0.112 0.000 2.077 187 E HA -0.093 4.257 4.350 0.001 0.000 0.193 187 E C 2.618 179.191 176.600 -0.045 0.000 0.989 187 E CA 0.830 57.167 56.400 -0.105 0.000 0.800 187 E CB -0.175 29.457 29.700 -0.113 0.000 0.746 187 E HN 0.319 nan 8.360 nan 0.000 0.452 188 M N 0.096 119.684 119.600 -0.021 0.000 2.200 188 M HA -0.059 4.421 4.480 0.001 0.000 0.265 188 M C 2.112 178.311 176.300 -0.168 0.000 1.066 188 M CA 1.150 56.380 55.300 -0.117 0.000 1.127 188 M CB -0.854 31.650 32.600 -0.160 0.000 1.379 188 M HN -0.002 nan 8.290 nan 0.000 0.420 189 R N -0.410 120.077 120.500 -0.022 0.000 2.091 189 R HA -0.101 4.239 4.340 0.001 0.000 0.238 189 R C 2.257 178.533 176.300 -0.040 0.000 1.136 189 R CA 1.886 57.994 56.100 0.013 0.000 0.959 189 R CB -0.609 29.751 30.300 0.099 0.000 0.856 189 R HN 0.348 nan 8.270 nan 0.000 0.437 190 T N 0.354 114.904 114.554 -0.005 0.000 2.746 190 T HA -0.123 4.227 4.350 0.001 0.000 0.267 190 T C 1.734 176.484 174.700 0.083 0.000 1.039 190 T CA 1.260 63.401 62.100 0.069 0.000 1.142 190 T CB -0.115 68.819 68.868 0.110 0.000 0.866 190 T HN 0.273 nan 8.240 nan 0.000 0.444 191 R N 0.276 120.786 120.500 0.017 0.000 2.081 191 R HA 0.025 4.365 4.340 0.001 0.000 0.235 191 R C 2.408 178.691 176.300 -0.029 0.000 1.131 191 R CA 1.225 57.331 56.100 0.009 0.000 0.960 191 R CB -0.447 29.830 30.300 -0.039 0.000 0.856 191 R HN 0.408 nan 8.270 nan 0.000 0.436 192 I N -0.026 120.487 120.570 -0.096 0.000 2.233 192 I HA -0.238 3.933 4.170 0.001 0.000 0.243 192 I C 2.718 178.758 176.117 -0.128 0.000 1.093 192 I CA 0.998 62.236 61.300 -0.102 0.000 1.380 192 I CB -0.280 37.650 38.000 -0.116 0.000 1.067 192 I HN 0.128 nan 8.210 nan 0.000 0.413 193 R N 0.462 120.828 120.500 -0.223 0.000 2.117 193 R HA -0.206 4.134 4.340 0.001 0.000 0.243 193 R C 1.403 177.362 176.300 -0.568 0.000 1.143 193 R CA 1.855 57.685 56.100 -0.450 0.000 0.968 193 R CB -0.066 29.815 30.300 -0.698 0.000 0.863 193 R HN 0.355 nan 8.270 nan 0.000 0.444 194 Y N -0.550 119.739 120.300 -0.019 0.000 2.555 194 Y HA 0.184 4.734 4.550 0.000 0.000 0.259 194 Y C 0.246 176.132 175.900 -0.024 0.000 1.179 194 Y CA -0.247 57.841 58.100 -0.020 0.000 1.230 194 Y CB -0.134 38.314 38.460 -0.020 0.000 1.146 194 Y HN 0.155 nan 8.280 nan 0.000 0.526 195 N N 1.442 120.166 118.700 0.040 0.000 2.714 195 N HA -0.282 4.459 4.740 0.001 0.000 0.252 195 N C -0.563 174.968 175.510 0.035 0.000 1.014 195 N CA 0.309 53.369 53.050 0.018 0.000 0.735 195 N CB -0.502 37.988 38.487 0.004 0.000 0.924 195 N HN 0.300 nan 8.380 nan 0.000 0.540 196 R N 0.833 121.364 120.500 0.052 0.000 2.437 196 R HA 0.460 4.801 4.340 0.001 0.000 0.310 196 R C -0.427 175.882 176.300 0.014 0.000 0.955 196 R CA -0.899 55.223 56.100 0.037 0.000 0.851 196 R CB 0.796 31.128 30.300 0.053 0.000 1.161 196 R HN 0.410 nan 8.270 nan 0.000 0.446 197 R N 1.798 122.299 120.500 0.002 0.000 2.368 197 R HA 0.717 5.057 4.340 0.001 0.000 0.302 197 R C -1.142 175.154 176.300 -0.007 0.000 1.002 197 R CA -0.540 55.557 56.100 -0.006 0.000 0.929 197 R CB 1.410 31.705 30.300 -0.008 0.000 1.073 197 R HN 0.707 nan 8.270 nan 0.000 0.464 198 S N 1.249 116.943 115.700 -0.010 0.000 2.543 198 S HA 0.596 5.066 4.470 0.001 0.000 0.274 198 S C -0.615 173.977 174.600 -0.014 0.000 1.149 198 S CA -0.867 57.326 58.200 -0.011 0.000 0.866 198 S CB 1.419 64.612 63.200 -0.010 0.000 1.111 198 S HN 0.934 nan 8.310 nan 0.000 0.457 199 A N 2.756 125.566 122.820 -0.016 0.000 2.425 199 A HA 0.659 4.980 4.320 0.001 0.000 0.242 199 A C -2.186 175.386 177.584 -0.021 0.000 1.077 199 A CA -1.196 50.829 52.037 -0.020 0.000 0.781 199 A CB -0.711 18.275 19.000 -0.023 0.000 1.020 199 A HN 0.724 nan 8.150 nan 0.000 0.494 200 P HA 0.170 nan 4.420 nan 0.000 0.271 200 P C -0.917 176.370 177.300 -0.021 0.000 1.220 200 P CA -0.129 62.956 63.100 -0.025 0.000 0.768 200 P CB 0.591 32.264 31.700 -0.044 0.000 0.848 201 D N 3.809 124.209 120.400 -0.002 0.000 2.377 201 D HA 0.131 4.771 4.640 0.001 0.000 0.245 201 D C -1.822 174.482 176.300 0.007 0.000 1.196 201 D CA -1.867 52.137 54.000 0.007 0.000 0.962 201 D CB -0.686 40.130 40.800 0.026 0.000 1.127 201 D HN 0.103 nan 8.370 nan 0.000 0.471 202 P HA -0.196 nan 4.420 nan 0.000 0.218 202 P C 1.313 178.617 177.300 0.006 0.000 1.146 202 P CA 1.861 64.961 63.100 -0.001 0.000 0.813 202 P CB -0.077 31.627 31.700 0.007 0.000 0.778 203 S N -1.623 114.108 115.700 0.051 0.000 2.383 203 S HA -0.110 4.360 4.470 0.001 0.000 0.227 203 S C 1.949 176.564 174.600 0.024 0.000 1.026 203 S CA 1.337 59.572 58.200 0.059 0.000 0.981 203 S CB -1.587 61.713 63.200 0.166 0.000 0.818 203 S HN -0.029 nan 8.310 nan 0.000 0.472 204 V N 2.316 122.273 119.914 0.072 0.000 2.270 204 V HA -0.090 4.031 4.120 0.001 0.000 0.245 204 V C 2.615 178.655 176.094 -0.090 0.000 1.043 204 V CA 1.391 63.701 62.300 0.016 0.000 1.014 204 V CB -0.709 31.129 31.823 0.026 0.000 0.645 204 V HN 0.427 nan 8.190 nan 0.000 0.447 205 I N 0.737 121.257 120.570 -0.083 0.000 2.151 205 I HA -0.254 3.917 4.170 0.001 0.000 0.243 205 I C 2.541 178.591 176.117 -0.113 0.000 1.080 205 I CA 2.280 63.508 61.300 -0.120 0.000 1.339 205 I CB -1.788 36.151 38.000 -0.101 0.000 1.039 205 I HN 0.362 nan 8.210 nan 0.000 0.409 206 T N 1.421 115.917 114.554 -0.096 0.000 2.821 206 T HA -0.080 4.271 4.350 0.001 0.000 0.267 206 T C 2.160 176.787 174.700 -0.122 0.000 1.046 206 T CA 0.901 62.944 62.100 -0.095 0.000 1.139 206 T CB -0.302 68.509 68.868 -0.095 0.000 0.871 206 T HN 0.227 nan 8.240 nan 0.000 0.454 207 L N 0.672 121.762 121.223 -0.221 0.000 2.017 207 L HA -0.104 4.236 4.340 0.001 0.000 0.208 207 L C 2.791 179.486 176.870 -0.292 0.000 1.073 207 L CA 1.480 56.071 54.840 -0.415 0.000 0.745 207 L CB -0.550 40.999 42.059 -0.849 0.000 0.894 207 L HN 0.331 nan 8.230 nan 0.000 0.432 208 E N 0.110 120.188 120.200 -0.203 0.000 2.058 208 E HA -0.225 4.125 4.350 0.001 0.000 0.194 208 E C 1.838 178.554 176.600 0.194 0.000 0.997 208 E CA 1.389 57.821 56.400 0.054 0.000 0.801 208 E CB -0.143 29.550 29.700 -0.012 0.000 0.746 208 E HN 0.495 nan 8.360 nan 0.000 0.450 209 N N 0.133 118.888 118.700 0.092 0.000 2.396 209 N HA -0.041 4.700 4.740 0.001 0.000 0.180 209 N C 1.283 176.885 175.510 0.153 0.000 1.028 209 N CA 0.721 53.847 53.050 0.125 0.000 0.893 209 N CB 0.127 38.640 38.487 0.044 0.000 0.967 209 N HN -0.034 nan 8.380 nan 0.000 0.440 210 S N -0.418 115.371 115.700 0.149 0.000 2.556 210 S HA 0.025 4.496 4.470 0.001 0.000 0.216 210 S C 1.169 175.933 174.600 0.272 0.000 0.970 210 S CA -0.642 57.644 58.200 0.143 0.000 0.912 210 S CB 0.067 63.297 63.200 0.049 0.000 0.790 210 S HN 0.441 nan 8.310 nan 0.000 0.504 211 W N 3.285 124.735 121.300 0.250 0.000 2.318 211 W HA -0.171 4.489 4.660 0.000 0.000 0.313 211 W C 2.121 178.712 176.519 0.120 0.000 1.221 211 W CA 1.625 59.154 57.345 0.307 0.000 1.266 211 W CB -0.977 28.694 29.460 0.350 0.000 1.150 211 W HN 0.296 nan 8.180 nan 0.000 0.496 212 G N -0.132 108.701 108.800 0.054 0.000 2.421 212 G HA2 -0.330 3.631 3.960 0.001 0.000 0.216 212 G HA3 -0.330 3.631 3.960 0.001 0.000 0.216 212 G C 1.514 176.293 174.900 -0.202 0.000 1.171 212 G CA 1.305 46.291 45.100 -0.191 0.000 0.775 212 G HN 0.244 nan 8.290 nan 0.000 0.543 213 R N 0.489 120.927 120.500 -0.104 0.000 2.081 213 R HA 0.088 4.429 4.340 0.001 0.000 0.235 213 R C 2.540 178.713 176.300 -0.212 0.000 1.131 213 R CA 1.193 57.207 56.100 -0.143 0.000 0.960 213 R CB -0.837 29.405 30.300 -0.095 0.000 0.856 213 R HN 0.404 nan 8.270 nan 0.000 0.436 214 L N -0.264 120.873 121.223 -0.144 0.000 2.017 214 L HA -0.155 4.185 4.340 0.001 0.000 0.208 214 L C 2.378 179.113 176.870 -0.225 0.000 1.073 214 L CA 1.716 56.473 54.840 -0.139 0.000 0.745 214 L CB -0.525 41.575 42.059 0.069 0.000 0.894 214 L HN 0.212 nan 8.230 nan 0.000 0.432 215 S N -0.709 114.805 115.700 -0.310 0.000 2.359 215 S HA -0.185 4.285 4.470 0.001 0.000 0.224 215 S C 2.000 176.416 174.600 -0.307 0.000 1.035 215 S CA 1.936 59.917 58.200 -0.365 0.000 1.018 215 S CB -0.361 62.468 63.200 -0.617 0.000 0.876 215 S HN 0.470 nan 8.310 nan 0.000 0.448 216 T N 2.374 116.744 114.554 -0.308 0.000 2.737 216 T HA -0.004 4.346 4.350 0.001 0.000 0.265 216 T C 2.171 176.691 174.700 -0.301 0.000 1.038 216 T CA 1.169 63.107 62.100 -0.271 0.000 1.144 216 T CB -0.556 68.174 68.868 -0.231 0.000 0.866 216 T HN 0.452 nan 8.240 nan 0.000 0.434 217 A N 1.233 123.795 122.820 -0.429 0.000 1.908 217 A HA -0.052 4.269 4.320 0.001 0.000 0.218 217 A C 2.306 179.548 177.584 -0.570 0.000 1.181 217 A CA 1.312 52.933 52.037 -0.694 0.000 0.627 217 A CB -0.846 17.365 19.000 -1.315 0.000 0.818 217 A HN 0.517 nan 8.150 nan 0.000 0.445 218 I N -0.735 119.618 120.570 -0.361 0.000 2.142 218 I HA -0.315 3.856 4.170 0.001 0.000 0.240 218 I C 2.772 178.880 176.117 -0.015 0.000 1.078 218 I CA 1.672 62.962 61.300 -0.016 0.000 1.343 218 I CB -0.465 37.557 38.000 0.035 0.000 1.046 218 I HN 0.420 nan 8.210 nan 0.000 0.405 219 Q N 0.323 120.069 119.800 -0.091 0.000 2.226 219 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 219 Q C 1.375 177.335 176.000 -0.067 0.000 0.975 219 Q CA 1.060 56.812 55.803 -0.085 0.000 0.866 219 Q CB 0.047 28.671 28.738 -0.189 0.000 0.915 219 Q HN 0.546 nan 8.270 nan 0.000 0.440 220 E N 0.505 120.651 120.200 -0.090 0.000 2.481 220 E HA 0.045 4.395 4.350 0.001 0.000 0.198 220 E C 0.196 176.789 176.600 -0.012 0.000 1.027 220 E CA -0.022 56.339 56.400 -0.064 0.000 0.900 220 E CB 0.587 30.227 29.700 -0.099 0.000 0.993 220 E HN 0.179 nan 8.360 nan 0.000 0.482 221 S N 1.337 117.055 115.700 0.031 0.000 2.584 221 S HA 0.066 4.537 4.470 0.001 0.000 0.270 221 S C 0.380 175.041 174.600 0.102 0.000 1.346 221 S CA -0.601 57.665 58.200 0.110 0.000 1.018 221 S CB 0.988 64.300 63.200 0.186 0.000 0.899 221 S HN 0.013 nan 8.310 nan 0.000 0.542 222 N N 1.766 120.524 118.700 0.097 0.000 2.469 222 N HA 0.110 4.850 4.740 0.001 0.000 0.239 222 N C -0.332 175.236 175.510 0.096 0.000 1.053 222 N CA 0.115 53.214 53.050 0.081 0.000 0.937 222 N CB 0.018 38.541 38.487 0.059 0.000 1.163 222 N HN 0.762 nan 8.380 nan 0.000 0.509 223 Q N 1.507 121.394 119.800 0.145 0.000 2.480 223 Q HA -0.261 4.079 4.340 0.001 0.000 0.265 223 Q C 0.771 176.913 176.000 0.238 0.000 1.072 223 Q CA 0.891 56.818 55.803 0.206 0.000 1.018 223 Q CB -1.650 27.152 28.738 0.107 0.000 1.433 223 Q HN 0.957 nan 8.270 nan 0.000 0.513 224 G N -1.961 106.877 108.800 0.064 0.000 2.238 224 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 224 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 224 G C 0.173 174.976 174.900 -0.161 0.000 0.996 224 G CA -0.125 44.774 45.100 -0.335 0.000 0.632 224 G HN 1.078 nan 8.290 nan 0.000 0.503 225 A N 1.048 123.851 122.820 -0.028 0.000 2.320 225 A HA 0.706 5.026 4.320 0.001 0.000 0.287 225 A C 0.018 177.710 177.584 0.179 0.000 1.181 225 A CA -0.407 51.623 52.037 -0.012 0.000 0.831 225 A CB 0.184 19.191 19.000 0.011 0.000 1.102 225 A HN 0.500 nan 8.150 nan 0.000 0.513 226 F N 1.462 121.411 119.950 -0.001 0.000 2.429 226 F HA 0.379 4.907 4.527 0.001 0.000 0.348 226 F C 1.500 177.309 175.800 0.015 0.000 1.109 226 F CA -0.468 57.526 58.000 -0.009 0.000 1.232 226 F CB 0.683 39.669 39.000 -0.024 0.000 1.157 226 F HN 0.701 nan 8.300 nan 0.000 0.564 227 A N 2.102 125.032 122.820 0.182 0.000 1.929 227 A HA 0.030 4.351 4.320 0.001 0.000 0.216 227 A C 0.727 178.374 177.584 0.105 0.000 1.176 227 A CA 1.275 53.374 52.037 0.103 0.000 0.628 227 A CB -0.491 18.535 19.000 0.043 0.000 0.816 227 A HN 0.607 nan 8.150 nan 0.000 0.444 228 S N -0.105 115.652 115.700 0.096 0.000 2.557 228 S HA 0.619 5.089 4.470 0.001 0.000 0.291 228 S C -3.024 171.623 174.600 0.077 0.000 1.116 228 S CA -1.615 56.626 58.200 0.067 0.000 0.992 228 S CB 2.127 65.330 63.200 0.005 0.000 1.028 228 S HN 0.182 nan 8.310 nan 0.000 0.484 229 P HA 0.349 nan 4.420 nan 0.000 0.270 229 P C -0.875 176.351 177.300 -0.122 0.000 1.223 229 P CA -0.377 62.642 63.100 -0.135 0.000 0.785 229 P CB 0.556 31.933 31.700 -0.538 0.000 0.923 230 I N 1.149 121.647 120.570 -0.121 0.000 2.433 230 I HA 0.252 4.422 4.170 0.001 0.000 0.292 230 I C 0.617 176.587 176.117 -0.245 0.000 1.001 230 I CA -0.778 60.438 61.300 -0.139 0.000 1.119 230 I CB 1.897 39.848 38.000 -0.081 0.000 1.289 230 I HN 0.333 nan 8.210 nan 0.000 0.438 231 Q N 6.667 126.324 119.800 -0.238 0.000 2.296 231 Q HA 0.570 4.911 4.340 0.001 0.000 0.257 231 Q C -1.462 174.320 176.000 -0.363 0.000 0.942 231 Q CA -0.395 55.222 55.803 -0.309 0.000 0.939 231 Q CB 1.181 29.800 28.738 -0.198 0.000 1.198 231 Q HN 0.614 nan 8.270 nan 0.000 0.429 232 L N 2.004 122.837 121.223 -0.649 0.000 2.267 232 L HA 0.563 4.903 4.340 0.001 0.000 0.264 232 L C -0.358 176.265 176.870 -0.412 0.000 1.021 232 L CA -1.086 53.406 54.840 -0.580 0.000 0.861 232 L CB 2.019 43.614 42.059 -0.773 0.000 1.443 232 L HN 0.614 nan 8.230 nan 0.000 0.475 233 Q N -0.046 119.688 119.800 -0.110 0.000 2.375 233 Q HA 0.458 4.799 4.340 0.001 0.000 0.271 233 Q C -1.117 175.027 176.000 0.241 0.000 1.074 233 Q CA -0.768 55.088 55.803 0.087 0.000 0.808 233 Q CB 3.053 31.803 28.738 0.020 0.000 1.327 233 Q HN 0.431 nan 8.270 nan 0.000 0.441 234 R N 0.608 121.255 120.500 0.245 0.000 2.574 234 R HA 0.291 4.631 4.340 0.001 0.000 0.266 234 R C 1.128 177.486 176.300 0.097 0.000 1.157 234 R CA -0.337 55.848 56.100 0.140 0.000 1.187 234 R CB 0.538 30.878 30.300 0.066 0.000 1.179 234 R HN 0.540 nan 8.270 nan 0.000 0.600 235 R N 0.794 121.345 120.500 0.085 0.000 2.120 235 R HA -0.136 4.205 4.340 0.001 0.000 0.234 235 R C 1.404 177.731 176.300 0.045 0.000 1.123 235 R CA 1.857 58.002 56.100 0.075 0.000 0.975 235 R CB -0.339 30.004 30.300 0.071 0.000 0.866 235 R HN 0.597 nan 8.270 nan 0.000 0.446 236 N N -0.536 118.187 118.700 0.037 0.000 2.461 236 N HA 0.022 4.763 4.740 0.001 0.000 0.188 236 N C 0.936 176.462 175.510 0.027 0.000 1.134 236 N CA 0.884 53.950 53.050 0.025 0.000 0.878 236 N CB 0.535 39.034 38.487 0.019 0.000 0.972 236 N HN 0.250 nan 8.380 nan 0.000 0.456 237 G N -0.595 108.228 108.800 0.038 0.000 2.176 237 G HA2 -0.318 3.642 3.960 0.001 0.000 0.253 237 G HA3 -0.318 3.642 3.960 0.001 0.000 0.253 237 G C 0.138 175.063 174.900 0.042 0.000 0.979 237 G CA 0.418 45.537 45.100 0.033 0.000 0.641 237 G HN 0.891 nan 8.290 nan 0.000 0.530 238 S N 0.425 116.159 115.700 0.057 0.000 2.576 238 S HA 0.623 5.094 4.470 0.001 0.000 0.276 238 S C 0.388 175.054 174.600 0.110 0.000 1.339 238 S CA -0.280 57.961 58.200 0.068 0.000 1.039 238 S CB 1.625 64.864 63.200 0.064 0.000 0.902 238 S HN 0.354 nan 8.310 nan 0.000 0.516 239 K N 1.607 122.060 120.400 0.088 0.000 2.144 239 K HA 0.519 4.840 4.320 0.001 0.000 0.270 239 K C -0.453 176.254 176.600 0.180 0.000 1.005 239 K CA -0.284 56.048 56.287 0.075 0.000 0.932 239 K CB 0.641 33.148 32.500 0.011 0.000 1.021 239 K HN 0.806 nan 8.250 nan 0.000 0.462 240 F N -2.453 117.483 119.950 -0.024 0.000 2.628 240 F HA 0.422 4.949 4.527 0.000 0.000 0.309 240 F C -0.990 174.780 175.800 -0.050 0.000 1.108 240 F CA -0.848 57.142 58.000 -0.017 0.000 0.971 240 F CB 1.193 40.186 39.000 -0.012 0.000 1.279 240 F HN 0.270 nan 8.300 nan 0.000 0.441 241 S N 1.904 117.585 115.700 -0.033 0.000 2.578 241 S HA 0.750 5.220 4.470 0.001 0.000 0.283 241 S C -0.825 173.612 174.600 -0.271 0.000 1.195 241 S CA -0.807 57.205 58.200 -0.313 0.000 1.050 241 S CB 1.836 64.767 63.200 -0.448 0.000 1.012 241 S HN 0.598 nan 8.310 nan 0.000 0.511 242 V N 3.096 122.773 119.914 -0.395 0.000 2.357 242 V HA 0.287 4.408 4.120 0.001 0.000 0.284 242 V C -0.865 175.031 176.094 -0.330 0.000 1.018 242 V CA -0.399 61.789 62.300 -0.186 0.000 0.841 242 V CB 0.537 32.354 31.823 -0.010 0.000 0.991 242 V HN 0.999 nan 8.190 nan 0.000 0.437 243 Y N 1.247 121.440 120.300 -0.179 0.000 2.430 243 Y HA 0.387 4.937 4.550 0.001 0.000 0.248 243 Y C 0.898 176.382 175.900 -0.693 0.000 1.108 243 Y CA -0.251 57.697 58.100 -0.253 0.000 1.264 243 Y CB 0.885 39.274 38.460 -0.118 0.000 1.172 243 Y HN 0.561 nan 8.280 nan 0.000 0.520 244 D N -1.104 118.838 120.400 -0.763 0.000 2.602 244 D HA 0.108 4.748 4.640 0.001 0.000 0.236 244 D C 0.233 176.060 176.300 -0.788 0.000 1.209 244 D CA -0.193 53.316 54.000 -0.818 0.000 0.831 244 D CB 3.171 43.784 40.800 -0.313 0.000 1.478 244 D HN -0.087 nan 8.370 nan 0.000 0.438 245 V N 2.597 122.191 119.914 -0.534 0.000 2.667 245 V HA -0.176 3.945 4.120 0.001 0.000 0.252 245 V C 2.232 178.270 176.094 -0.094 0.000 1.065 245 V CA 2.797 64.982 62.300 -0.191 0.000 1.083 245 V CB -0.400 31.312 31.823 -0.185 0.000 0.692 245 V HN 0.676 nan 8.190 nan 0.000 0.468 246 S N 0.392 116.026 115.700 -0.111 0.000 2.372 246 S HA -0.303 4.167 4.470 0.001 0.000 0.227 246 S C 2.051 176.649 174.600 -0.002 0.000 1.044 246 S CA 2.264 60.444 58.200 -0.033 0.000 1.050 246 S CB -0.937 62.242 63.200 -0.036 0.000 0.901 246 S HN 0.655 nan 8.310 nan 0.000 0.447 247 I N 0.550 121.111 120.570 -0.014 0.000 2.830 247 I HA 0.060 4.230 4.170 0.001 0.000 0.263 247 I C 1.570 177.728 176.117 0.069 0.000 1.230 247 I CA 0.847 62.165 61.300 0.030 0.000 1.480 247 I CB -0.027 38.000 38.000 0.045 0.000 1.095 247 I HN 0.328 nan 8.210 nan 0.000 0.455 248 L N -0.176 121.092 121.223 0.075 0.000 2.529 248 L HA 0.050 4.390 4.340 0.001 0.000 0.223 248 L C 2.164 179.111 176.870 0.129 0.000 1.113 248 L CA 0.126 55.044 54.840 0.129 0.000 0.861 248 L CB -0.085 42.074 42.059 0.167 0.000 1.012 248 L HN 0.164 nan 8.230 nan 0.000 0.461 249 I N 1.169 121.797 120.570 0.097 0.000 2.194 249 I HA -0.235 3.935 4.170 0.001 0.000 0.246 249 I C -0.385 175.795 176.117 0.106 0.000 1.093 249 I CA 1.579 62.936 61.300 0.095 0.000 1.355 249 I CB -1.133 36.913 38.000 0.076 0.000 1.046 249 I HN 0.275 nan 8.210 nan 0.000 0.413 250 P HA 0.059 nan 4.420 nan 0.000 0.245 250 P C 1.425 178.830 177.300 0.175 0.000 1.206 250 P CA 1.017 64.191 63.100 0.123 0.000 0.781 250 P CB 0.189 31.954 31.700 0.109 0.000 0.994 251 I N -1.741 118.948 120.570 0.198 0.000 3.039 251 I HA 0.101 4.271 4.170 0.001 0.000 0.270 251 I C 0.925 177.266 176.117 0.375 0.000 1.150 251 I CA 0.322 61.792 61.300 0.283 0.000 1.448 251 I CB 0.206 38.340 38.000 0.223 0.000 1.197 251 I HN -0.246 nan 8.210 nan 0.000 0.450 252 I N 0.862 121.602 120.570 0.283 0.000 2.359 252 I HA 0.308 4.479 4.170 0.001 0.000 0.294 252 I C 0.834 177.002 176.117 0.085 0.000 0.987 252 I CA -0.230 61.176 61.300 0.178 0.000 1.225 252 I CB 1.862 39.953 38.000 0.151 0.000 1.366 252 I HN -0.001 nan 8.210 nan 0.000 0.466 253 A N 6.952 129.778 122.820 0.010 0.000 2.085 253 A HA 0.499 4.820 4.320 0.001 0.000 0.208 253 A C 0.518 178.110 177.584 0.013 0.000 1.191 253 A CA 0.578 52.626 52.037 0.018 0.000 0.799 253 A CB 0.387 19.390 19.000 0.006 0.000 0.877 253 A HN 0.595 nan 8.150 nan 0.000 0.473 254 L N -0.549 120.681 121.223 0.011 0.000 2.434 254 L HA 0.599 4.939 4.340 0.001 0.000 0.260 254 L C -0.959 176.057 176.870 0.243 0.000 0.983 254 L CA -0.399 54.498 54.840 0.095 0.000 0.820 254 L CB 2.223 44.334 42.059 0.085 0.000 1.361 254 L HN 0.181 nan 8.230 nan 0.000 0.410 255 M N 1.899 121.593 119.600 0.158 0.000 2.530 255 M HA 0.446 4.926 4.480 0.001 0.000 0.307 255 M C -0.736 175.508 176.300 -0.094 0.000 1.161 255 M CA -0.888 54.388 55.300 -0.041 0.000 0.903 255 M CB 2.953 35.467 32.600 -0.143 0.000 1.711 255 M HN 0.320 nan 8.290 nan 0.000 0.451 256 V N 2.530 122.117 119.914 -0.546 0.000 2.686 256 V HA 0.143 4.263 4.120 0.001 0.000 0.295 256 V C -1.047 174.928 176.094 -0.199 0.000 1.055 256 V CA -0.123 61.968 62.300 -0.348 0.000 1.050 256 V CB 0.830 32.259 31.823 -0.657 0.000 0.984 256 V HN 0.704 nan 8.190 nan 0.000 0.482 257 Y N 7.215 127.417 120.300 -0.162 0.000 2.569 257 Y HA 0.263 4.813 4.550 0.000 0.000 0.332 257 Y C 1.211 177.022 175.900 -0.148 0.000 1.120 257 Y CA 0.260 58.282 58.100 -0.130 0.000 1.416 257 Y CB 0.450 38.855 38.460 -0.092 0.000 1.210 257 Y HN 0.665 nan 8.280 nan 0.000 0.528 258 R N 3.947 124.186 120.500 -0.435 0.000 2.342 258 R HA 0.216 4.557 4.340 0.001 0.000 0.204 258 R C -0.321 175.796 176.300 -0.305 0.000 0.882 258 R CA 0.976 56.908 56.100 -0.279 0.000 1.041 258 R CB -0.386 29.754 30.300 -0.267 0.000 1.188 258 R HN 0.738 nan 8.270 nan 0.000 0.598 259 C N -2.620 116.310 119.300 -0.617 0.000 3.275 259 C HA 0.812 5.272 4.460 0.001 0.000 0.340 259 C C -0.508 174.197 174.990 -0.476 0.000 1.366 259 C CA -1.502 57.296 59.018 -0.367 0.000 1.227 259 C CB 0.903 28.527 27.740 -0.193 0.000 1.512 259 C HN 0.313 nan 8.230 nan 0.000 0.461 260 A N 2.292 125.042 122.820 -0.117 0.000 2.425 260 A HA 0.719 5.039 4.320 0.001 0.000 0.249 260 A C -1.978 175.560 177.584 -0.077 0.000 1.084 260 A CA -0.631 51.396 52.037 -0.017 0.000 0.781 260 A CB -0.330 18.705 19.000 0.059 0.000 1.019 260 A HN 0.878 nan 8.150 nan 0.000 0.490 261 P HA 0.272 nan 4.420 nan 0.000 0.275 261 P C -2.450 174.832 177.300 -0.030 0.000 1.227 261 P CA -0.871 62.197 63.100 -0.053 0.000 0.781 261 P CB 0.164 31.838 31.700 -0.043 0.000 0.906 262 P HA 0.281 nan 4.420 nan 0.000 0.272 262 P C -2.034 175.256 177.300 -0.017 0.000 1.240 262 P CA -0.763 62.327 63.100 -0.016 0.000 0.791 262 P CB -1.039 30.657 31.700 -0.007 0.000 0.978 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 263 P CB 0.000 31.695 31.700 -0.008 0.000 0.726