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 3de6_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.327 177.584 -0.428 0.000 1.274 1 A CA 0.000 51.739 52.037 -0.497 0.000 0.836 1 A CB 0.000 18.371 19.000 -1.049 0.000 0.831 2 A N 0.834 123.512 122.820 -0.236 0.000 2.402 2 A HA 0.715 5.052 4.320 0.028 0.000 0.291 2 A C -0.756 176.775 177.584 -0.088 0.000 1.051 2 A CA -0.186 51.786 52.037 -0.109 0.000 0.716 2 A CB 1.272 20.331 19.000 0.098 0.000 1.223 2 A HN 0.986 nan 8.150 nan 0.000 0.425 3 Q N 2.612 122.375 119.800 -0.062 0.000 2.400 3 Q HA 0.433 4.790 4.340 0.028 0.000 0.255 3 Q C 0.015 176.000 176.000 -0.025 0.000 1.008 3 Q CA -0.370 55.450 55.803 0.028 0.000 0.841 3 Q CB 0.768 29.608 28.738 0.169 0.000 1.220 3 Q HN 0.844 nan 8.270 nan 0.000 0.474 4 T N 1.253 115.793 114.554 -0.023 0.000 2.898 4 T HA 0.159 4.525 4.350 0.028 0.000 0.301 4 T C 0.471 175.166 174.700 -0.009 0.000 1.049 4 T CA -0.466 61.623 62.100 -0.019 0.000 1.095 4 T CB 0.429 69.298 68.868 0.001 0.000 0.976 4 T HN 0.803 nan 8.240 nan 0.000 0.539 5 N N 0.016 118.717 118.700 0.001 0.000 2.714 5 N HA -0.168 4.588 4.740 0.028 0.000 0.252 5 N C 0.230 175.744 175.510 0.006 0.000 1.014 5 N CA 0.799 53.857 53.050 0.013 0.000 0.735 5 N CB -1.525 36.971 38.487 0.015 0.000 0.924 5 N HN 1.095 nan 8.380 nan 0.000 0.540 6 A N 0.348 123.171 122.820 0.005 0.000 2.346 6 A HA 0.499 4.836 4.320 0.028 0.000 0.252 6 A C -1.700 175.889 177.584 0.007 0.000 1.089 6 A CA -0.819 51.211 52.037 -0.012 0.000 0.797 6 A CB 0.067 19.073 19.000 0.011 0.000 1.047 6 A HN 0.040 nan 8.150 nan 0.000 0.494 7 P HA -0.080 nan 4.420 nan 0.000 0.265 7 P C 1.028 178.316 177.300 -0.019 0.000 1.187 7 P CA -0.046 63.062 63.100 0.012 0.000 0.766 7 P CB 0.256 31.947 31.700 -0.015 0.000 0.820 8 W N 2.961 124.256 121.300 -0.008 0.000 2.325 8 W HA -0.159 4.516 4.660 0.025 0.000 0.299 8 W C 1.286 177.776 176.519 -0.048 0.000 1.215 8 W CA 1.395 58.718 57.345 -0.037 0.000 1.244 8 W CB -1.908 27.514 29.460 -0.062 0.000 1.140 8 W HN 0.405 nan 8.180 nan 0.000 0.523 9 G N 2.093 110.290 108.800 -1.005 0.000 2.422 9 G HA2 -0.204 3.772 3.960 0.028 0.000 0.218 9 G HA3 -0.204 3.772 3.960 0.028 0.000 0.218 9 G C 1.814 176.442 174.900 -0.454 0.000 1.146 9 G CA 1.323 45.756 45.100 -1.112 0.000 0.769 9 G HN 0.306 nan 8.290 nan 0.000 0.547 10 L N 0.400 121.413 121.223 -0.350 0.000 2.044 10 L HA 0.004 4.361 4.340 0.028 0.000 0.205 10 L C 3.428 180.138 176.870 -0.266 0.000 1.075 10 L CA 0.984 55.506 54.840 -0.531 0.000 0.747 10 L CB -0.555 41.081 42.059 -0.706 0.000 0.903 10 L HN 0.312 nan 8.230 nan 0.000 0.435 11 A N 0.334 123.119 122.820 -0.059 0.000 1.908 11 A HA -0.277 4.060 4.320 0.028 0.000 0.218 11 A C 2.340 180.019 177.584 0.158 0.000 1.181 11 A CA 2.005 54.105 52.037 0.105 0.000 0.627 11 A CB -0.523 18.540 19.000 0.104 0.000 0.818 11 A HN 0.279 nan 8.150 nan 0.000 0.445 12 R N -0.098 120.475 120.500 0.121 0.000 2.096 12 R HA -0.011 4.346 4.340 0.028 0.000 0.235 12 R C 1.695 178.094 176.300 0.166 0.000 1.127 12 R CA 1.412 57.610 56.100 0.163 0.000 0.968 12 R CB -0.471 29.959 30.300 0.217 0.000 0.861 12 R HN 0.470 nan 8.270 nan 0.000 0.440 13 I N 0.554 121.197 120.570 0.121 0.000 2.614 13 I HA -0.124 4.063 4.170 0.028 0.000 0.258 13 I C 1.103 177.438 176.117 0.362 0.000 1.189 13 I CA 1.498 62.908 61.300 0.184 0.000 1.462 13 I CB -0.597 37.427 38.000 0.041 0.000 1.092 13 I HN 0.295 nan 8.210 nan 0.000 0.442 14 S N -1.939 114.009 115.700 0.413 0.000 2.602 14 S HA 0.187 4.674 4.470 0.028 0.000 0.240 14 S C 0.538 175.493 174.600 0.592 0.000 0.992 14 S CA -0.506 58.007 58.200 0.523 0.000 0.971 14 S CB 0.262 63.787 63.200 0.542 0.000 0.855 14 S HN 0.176 nan 8.310 nan 0.000 0.481 15 S N 1.031 117.003 115.700 0.454 0.000 2.542 15 S HA 0.509 4.996 4.470 0.028 0.000 0.293 15 S C 0.979 175.532 174.600 -0.078 0.000 1.089 15 S CA -0.090 58.269 58.200 0.264 0.000 0.961 15 S CB 1.610 64.936 63.200 0.210 0.000 1.062 15 S HN 0.434 nan 8.310 nan 0.000 0.483 16 T N 0.258 114.732 114.554 -0.134 0.000 3.088 16 T HA 0.219 4.585 4.350 0.028 0.000 0.259 16 T C 0.631 175.250 174.700 -0.135 0.000 1.122 16 T CA 0.517 62.448 62.100 -0.281 0.000 1.095 16 T CB -0.467 68.302 68.868 -0.165 0.000 0.930 16 T HN 0.766 nan 8.240 nan 0.000 0.508 17 S N 0.386 116.059 115.700 -0.044 0.000 2.579 17 S HA 0.690 5.177 4.470 0.028 0.000 0.272 17 S C -3.386 171.226 174.600 0.021 0.000 1.141 17 S CA -1.628 56.563 58.200 -0.016 0.000 0.843 17 S CB 2.081 65.277 63.200 -0.007 0.000 1.122 17 S HN 0.024 nan 8.310 nan 0.000 0.468 18 P HA 0.502 nan 4.420 nan 0.000 0.274 18 P C 0.924 178.228 177.300 0.007 0.000 1.256 18 P CA 0.760 63.863 63.100 0.005 0.000 0.795 18 P CB 0.138 31.817 31.700 -0.035 0.000 1.038 19 G N -1.278 107.509 108.800 -0.021 0.000 2.157 19 G HA2 -0.157 3.819 3.960 0.028 0.000 0.239 19 G HA3 -0.157 3.819 3.960 0.028 0.000 0.239 19 G C 0.199 175.118 174.900 0.033 0.000 0.982 19 G CA 0.366 45.459 45.100 -0.011 0.000 0.650 19 G HN 0.940 nan 8.290 nan 0.000 0.527 20 T N -2.313 112.281 114.554 0.066 0.000 2.942 20 T HA 0.752 5.119 4.350 0.028 0.000 0.289 20 T C 0.872 175.629 174.700 0.095 0.000 1.044 20 T CA 0.533 62.687 62.100 0.090 0.000 1.023 20 T CB 1.984 70.931 68.868 0.132 0.000 1.123 20 T HN 1.182 nan 8.240 nan 0.000 0.512 21 S N -0.949 114.798 115.700 0.077 0.000 2.900 21 S HA 0.287 4.773 4.470 0.028 0.000 0.253 21 S C 0.095 174.706 174.600 0.018 0.000 1.029 21 S CA -0.557 57.681 58.200 0.064 0.000 1.096 21 S CB -0.074 63.161 63.200 0.060 0.000 1.067 21 S HN 0.777 nan 8.310 nan 0.000 0.610 22 T N 2.798 117.328 114.554 -0.039 0.000 2.794 22 T HA 0.440 4.807 4.350 0.028 0.000 0.280 22 T C -1.426 173.077 174.700 -0.329 0.000 0.987 22 T CA -0.295 61.679 62.100 -0.211 0.000 0.993 22 T CB 0.908 69.581 68.868 -0.324 0.000 0.939 22 T HN 0.320 nan 8.240 nan 0.000 0.449 23 Y N 3.643 123.717 120.300 -0.377 0.000 2.326 23 Y HA 0.467 5.033 4.550 0.026 0.000 0.337 23 Y C -1.387 174.318 175.900 -0.324 0.000 1.023 23 Y CA -2.095 55.849 58.100 -0.259 0.000 1.143 23 Y CB 0.191 38.606 38.460 -0.076 0.000 1.183 23 Y HN 0.578 nan 8.280 nan 0.000 0.485 24 Y N 7.270 127.530 120.300 -0.067 0.000 2.352 24 Y HA 0.522 5.090 4.550 0.030 0.000 0.339 24 Y C -0.959 174.663 175.900 -0.464 0.000 0.992 24 Y CA -0.891 57.103 58.100 -0.177 0.000 1.100 24 Y CB 1.093 39.671 38.460 0.196 0.000 1.192 24 Y HN 0.550 nan 8.280 nan 0.000 0.458 25 Y N -0.985 118.883 120.300 -0.720 0.000 2.624 25 Y HA 0.357 4.922 4.550 0.025 0.000 0.334 25 Y C -1.260 173.997 175.900 -1.071 0.000 1.155 25 Y CA -1.790 55.700 58.100 -1.016 0.000 1.046 25 Y CB 0.914 38.828 38.460 -0.911 0.000 1.316 25 Y HN 0.539 nan 8.280 nan 0.000 0.457 26 D N 2.623 122.632 120.400 -0.651 0.000 2.424 26 D HA -0.017 4.639 4.640 0.028 0.000 0.244 26 D C 0.840 177.163 176.300 0.039 0.000 1.134 26 D CA 0.250 54.074 54.000 -0.293 0.000 0.881 26 D CB 1.200 41.970 40.800 -0.051 0.000 1.191 26 D HN 0.845 nan 8.370 nan 0.000 0.445 27 E N 2.100 122.277 120.200 -0.038 0.000 2.265 27 E HA -0.202 4.164 4.350 0.028 0.000 0.196 27 E C 1.719 178.380 176.600 0.103 0.000 0.996 27 E CA 0.751 57.185 56.400 0.056 0.000 0.832 27 E CB -0.544 29.154 29.700 -0.005 0.000 0.756 27 E HN 0.514 nan 8.360 nan 0.000 0.491 28 S N 1.959 117.688 115.700 0.048 0.000 2.380 28 S HA -0.120 4.367 4.470 0.028 0.000 0.229 28 S C 1.732 176.363 174.600 0.053 0.000 1.043 28 S CA 1.697 59.905 58.200 0.014 0.000 1.038 28 S CB -0.649 62.516 63.200 -0.058 0.000 0.872 28 S HN 0.726 nan 8.310 nan 0.000 0.456 29 A N 0.281 123.189 122.820 0.147 0.000 2.826 29 A HA 0.111 4.448 4.320 0.028 0.000 0.274 29 A C 1.734 179.388 177.584 0.116 0.000 1.443 29 A CA 1.259 53.415 52.037 0.198 0.000 0.833 29 A CB -2.317 16.760 19.000 0.129 0.000 1.023 29 A HN 2.405 nan 8.150 nan 0.000 0.600 30 G N -2.257 106.585 108.800 0.071 0.000 2.157 30 G HA2 -0.208 3.769 3.960 0.028 0.000 0.248 30 G HA3 -0.208 3.769 3.960 0.028 0.000 0.248 30 G C 0.063 174.962 174.900 -0.002 0.000 0.979 30 G CA 1.295 46.417 45.100 0.037 0.000 0.650 30 G HN 2.001 nan 8.290 nan 0.000 0.529 31 Q N -0.134 119.663 119.800 -0.005 0.000 2.286 31 Q HA 0.410 4.766 4.340 0.028 0.000 0.290 31 Q C 1.592 177.583 176.000 -0.016 0.000 1.049 31 Q CA 1.768 57.564 55.803 -0.012 0.000 0.923 31 Q CB -0.021 28.713 28.738 -0.007 0.000 1.183 31 Q HN 1.758 nan 8.270 nan 0.000 0.383 32 G N 2.486 111.278 108.800 -0.013 0.000 2.162 32 G HA2 -0.295 3.681 3.960 0.028 0.000 0.260 32 G HA3 -0.295 3.681 3.960 0.028 0.000 0.260 32 G C -0.023 174.879 174.900 0.004 0.000 0.976 32 G CA 0.393 45.490 45.100 -0.004 0.000 0.655 32 G HN 0.961 nan 8.290 nan 0.000 0.533 33 S N -1.568 114.131 115.700 -0.002 0.000 2.745 33 S HA 0.821 5.307 4.470 0.028 0.000 0.292 33 S C -0.004 174.601 174.600 0.007 0.000 1.133 33 S CA -0.289 57.919 58.200 0.013 0.000 0.998 33 S CB 2.673 65.879 63.200 0.009 0.000 1.087 33 S HN 0.887 nan 8.310 nan 0.000 0.551 34 c N 0.953 119.580 118.600 0.045 0.000 2.626 34 c HA 0.794 5.380 4.570 0.028 0.000 0.310 34 c C -0.706 173.406 174.090 0.037 0.000 1.191 34 c CA -0.574 55.771 56.329 0.027 0.000 1.517 34 c CB 1.207 43.878 42.510 0.268 0.000 2.102 34 c HN 0.750 nan 8.230 nan 0.000 0.479 35 V N 2.826 122.683 119.914 -0.095 0.000 2.483 35 V HA 0.357 4.494 4.120 0.028 0.000 0.297 35 V C -1.141 174.940 176.094 -0.023 0.000 1.027 35 V CA -0.588 61.716 62.300 0.007 0.000 0.855 35 V CB 1.039 32.844 31.823 -0.029 0.000 0.995 35 V HN 0.781 nan 8.190 nan 0.000 0.424 36 Y N 3.198 123.578 120.300 0.133 0.000 2.335 36 Y HA 0.467 5.034 4.550 0.028 0.000 0.331 36 Y C 0.364 176.309 175.900 0.075 0.000 1.094 36 Y CA -0.446 57.749 58.100 0.159 0.000 1.253 36 Y CB 1.371 39.944 38.460 0.188 0.000 1.203 36 Y HN 0.389 nan 8.280 nan 0.000 0.508 37 V N 6.052 126.066 119.914 0.166 0.000 2.328 37 V HA 0.316 4.452 4.120 0.028 0.000 0.278 37 V C -0.089 176.082 176.094 0.128 0.000 1.021 37 V CA -0.799 61.559 62.300 0.096 0.000 0.838 37 V CB 0.718 32.538 31.823 -0.005 0.000 0.999 37 V HN 0.582 nan 8.190 nan 0.000 0.447 38 I N 5.063 125.715 120.570 0.136 0.000 2.337 38 I HA 0.538 4.725 4.170 0.028 0.000 0.285 38 I C 0.047 176.231 176.117 0.112 0.000 1.041 38 I CA 0.381 61.761 61.300 0.134 0.000 1.199 38 I CB 0.882 38.961 38.000 0.133 0.000 1.370 38 I HN 0.687 nan 8.210 nan 0.000 0.470 39 D N 2.647 123.108 120.400 0.101 0.000 4.734 39 D HA 0.001 4.658 4.640 0.028 0.000 0.349 39 D C 0.783 177.116 176.300 0.055 0.000 1.733 39 D CA 0.232 54.289 54.000 0.095 0.000 0.993 39 D CB 0.677 41.558 40.800 0.134 0.000 1.508 39 D HN 0.361 nan 8.370 nan 0.000 0.671 40 T N -0.620 113.952 114.554 0.030 0.000 3.107 40 T HA 0.534 4.901 4.350 0.028 0.000 0.249 40 T C 1.037 175.708 174.700 -0.049 0.000 1.096 40 T CA 1.152 63.228 62.100 -0.040 0.000 1.012 40 T CB -0.004 68.820 68.868 -0.073 0.000 0.977 40 T HN 0.917 nan 8.240 nan 0.000 0.527 41 G N 0.836 109.622 108.800 -0.024 0.000 2.483 41 G HA2 0.115 4.092 3.960 0.028 0.000 0.521 41 G HA3 0.115 4.092 3.960 0.028 0.000 0.521 41 G C -1.314 173.544 174.900 -0.070 0.000 1.278 41 G CA -0.644 44.431 45.100 -0.041 0.000 0.965 41 G HN 0.577 nan 8.290 nan 0.000 0.504 42 I N -0.036 120.482 120.570 -0.085 0.000 2.571 42 I HA 0.334 4.521 4.170 0.028 0.000 0.289 42 I C 0.086 176.167 176.117 -0.061 0.000 1.115 42 I CA -0.615 60.615 61.300 -0.117 0.000 1.045 42 I CB 2.285 40.135 38.000 -0.251 0.000 1.238 42 I HN 0.701 nan 8.210 nan 0.000 0.424 43 E N 5.057 125.273 120.200 0.027 0.000 1.791 43 E HA 0.223 4.590 4.350 0.028 0.000 0.263 43 E C 1.047 177.769 176.600 0.202 0.000 1.213 43 E CA -0.014 56.447 56.400 0.102 0.000 0.991 43 E CB 0.779 30.565 29.700 0.143 0.000 1.068 43 E HN 0.797 nan 8.360 nan 0.000 0.417 44 A N 3.102 125.964 122.820 0.070 0.000 1.978 44 A HA -0.205 4.132 4.320 0.028 0.000 0.220 44 A C 2.103 179.809 177.584 0.202 0.000 1.170 44 A CA 1.750 53.822 52.037 0.059 0.000 0.636 44 A CB -0.371 18.616 19.000 -0.022 0.000 0.810 44 A HN 0.645 nan 8.150 nan 0.000 0.448 45 S N -1.272 114.526 115.700 0.163 0.000 2.607 45 S HA -0.032 4.455 4.470 0.028 0.000 0.224 45 S C 0.612 175.308 174.600 0.159 0.000 0.969 45 S CA 0.104 58.382 58.200 0.129 0.000 0.927 45 S CB -0.805 62.434 63.200 0.064 0.000 0.772 45 S HN 0.687 nan 8.310 nan 0.000 0.533 46 H N 3.251 122.414 119.070 0.155 0.000 3.107 46 H HA 0.136 4.708 4.556 0.027 0.000 0.301 46 H C -1.636 173.661 175.328 -0.052 0.000 0.981 46 H CA -1.147 54.910 56.048 0.015 0.000 1.443 46 H CB 0.732 30.427 29.762 -0.111 0.000 1.479 46 H HN 0.055 nan 8.280 nan 0.000 0.564 47 P HA -0.222 nan 4.420 nan 0.000 0.217 47 P C 1.036 178.384 177.300 0.079 0.000 1.148 47 P CA 1.204 64.344 63.100 0.066 0.000 0.834 47 P CB 0.277 31.980 31.700 0.006 0.000 0.783 48 E N -1.964 118.307 120.200 0.118 0.000 2.333 48 E HA -0.099 4.268 4.350 0.028 0.000 0.198 48 E C 1.253 177.685 176.600 -0.280 0.000 1.007 48 E CA 0.880 57.175 56.400 -0.175 0.000 0.845 48 E CB -0.353 29.094 29.700 -0.421 0.000 0.766 48 E HN 0.370 nan 8.360 nan 0.000 0.507 49 F N 0.364 120.329 119.950 0.025 0.000 2.714 49 F HA 0.136 4.680 4.527 0.030 0.000 0.294 49 F C 0.816 176.600 175.800 -0.027 0.000 1.120 49 F CA -0.015 57.966 58.000 -0.032 0.000 1.398 49 F CB 0.135 39.110 39.000 -0.042 0.000 1.120 49 F HN -0.100 nan 8.300 nan 0.000 0.589 50 E N -0.294 119.992 120.200 0.142 0.000 2.586 50 E HA -0.262 4.105 4.350 0.028 0.000 0.259 50 E C 1.462 178.101 176.600 0.064 0.000 1.107 50 E CA 0.296 56.742 56.400 0.075 0.000 0.754 50 E CB -1.760 27.966 29.700 0.044 0.000 1.335 50 E HN 0.612 nan 8.360 nan 0.000 0.411 51 G N -0.153 108.696 108.800 0.080 0.000 2.205 51 G HA2 -0.409 3.567 3.960 0.028 0.000 0.261 51 G HA3 -0.409 3.567 3.960 0.028 0.000 0.261 51 G C 0.732 175.636 174.900 0.006 0.000 0.980 51 G CA 0.563 45.687 45.100 0.041 0.000 0.632 51 G HN 0.369 nan 8.290 nan 0.000 0.533 52 R N 0.458 120.959 120.500 0.003 0.000 2.310 52 R HA 0.541 4.898 4.340 0.028 0.000 0.202 52 R C 1.168 177.352 176.300 -0.194 0.000 0.933 52 R CA 0.710 56.761 56.100 -0.081 0.000 1.054 52 R CB 0.370 30.629 30.300 -0.069 0.000 0.985 52 R HN 0.564 nan 8.270 nan 0.000 0.489 53 A N 0.973 123.691 122.820 -0.170 0.000 2.337 53 A HA 0.488 4.825 4.320 0.028 0.000 0.329 53 A C -0.863 176.606 177.584 -0.191 0.000 1.146 53 A CA -0.399 51.442 52.037 -0.327 0.000 0.800 53 A CB 1.395 20.022 19.000 -0.621 0.000 1.220 53 A HN 0.129 nan 8.150 nan 0.000 0.472 54 Q N 1.355 121.052 119.800 -0.173 0.000 2.309 54 Q HA 0.426 4.783 4.340 0.028 0.000 0.273 54 Q C -1.370 174.631 176.000 0.002 0.000 1.040 54 Q CA -0.812 54.976 55.803 -0.026 0.000 0.834 54 Q CB 1.782 30.583 28.738 0.105 0.000 1.345 54 Q HN 0.752 nan 8.270 nan 0.000 0.414 55 M N 3.273 122.871 119.600 -0.004 0.000 2.188 55 M HA 0.108 4.605 4.480 0.028 0.000 0.354 55 M C 0.719 177.036 176.300 0.029 0.000 1.342 55 M CA 0.234 55.534 55.300 -0.001 0.000 1.117 55 M CB 0.917 33.498 32.600 -0.032 0.000 1.670 55 M HN 0.686 nan 8.290 nan 0.000 0.466 56 V N 0.456 120.396 119.914 0.045 0.000 3.645 56 V HA 0.420 4.557 4.120 0.028 0.000 0.275 56 V C 0.134 176.168 176.094 -0.100 0.000 1.356 56 V CA 0.234 62.566 62.300 0.053 0.000 1.051 56 V CB 0.165 32.088 31.823 0.166 0.000 0.828 56 V HN 0.817 nan 8.190 nan 0.000 0.441 57 K N -0.032 120.226 120.400 -0.237 0.000 2.583 57 K HA 0.625 4.962 4.320 0.028 0.000 0.260 57 K C -1.090 175.257 176.600 -0.422 0.000 0.931 57 K CA 0.446 56.420 56.287 -0.522 0.000 0.849 57 K CB 1.923 33.722 32.500 -1.168 0.000 1.347 57 K HN 0.244 nan 8.250 nan 0.000 0.425 58 T N 2.560 116.821 114.554 -0.489 0.000 2.903 58 T HA 0.514 4.881 4.350 0.028 0.000 0.299 58 T C -0.837 173.461 174.700 -0.671 0.000 1.093 58 T CA -0.295 61.579 62.100 -0.377 0.000 1.002 58 T CB 0.535 69.293 68.868 -0.183 0.000 1.127 58 T HN 0.474 nan 8.240 nan 0.000 0.488 59 Y N 1.430 121.540 120.300 -0.318 0.000 2.555 59 Y HA 0.434 5.000 4.550 0.027 0.000 0.259 59 Y C -0.334 174.986 175.900 -0.967 0.000 1.179 59 Y CA -0.541 57.199 58.100 -0.599 0.000 1.230 59 Y CB 0.306 38.362 38.460 -0.674 0.000 1.146 59 Y HN 0.501 nan 8.280 nan 0.000 0.526 60 Y N -3.218 116.815 120.300 -0.445 0.000 2.686 60 Y HA 0.226 4.793 4.550 0.028 0.000 0.330 60 Y C 0.789 176.024 175.900 -1.108 0.000 1.082 60 Y CA -1.993 55.408 58.100 -1.164 0.000 1.158 60 Y CB 0.207 38.178 38.460 -0.815 0.000 1.333 60 Y HN -0.064 nan 8.280 nan 0.000 0.519 61 Y N -0.763 119.632 120.300 0.159 0.000 2.315 61 Y HA -0.103 4.463 4.550 0.028 0.000 0.288 61 Y C 1.306 177.236 175.900 0.050 0.000 1.154 61 Y CA 1.049 59.193 58.100 0.073 0.000 1.229 61 Y CB -0.136 38.366 38.460 0.070 0.000 0.980 61 Y HN 0.317 nan 8.280 nan 0.000 0.540 62 S N -0.889 114.805 115.700 -0.010 0.000 2.627 62 S HA 0.378 4.865 4.470 0.028 0.000 0.283 62 S C 0.648 175.223 174.600 -0.042 0.000 1.127 62 S CA -0.299 57.899 58.200 -0.004 0.000 0.863 62 S CB 1.435 64.653 63.200 0.031 0.000 1.121 62 S HN 0.164 nan 8.310 nan 0.000 0.479 63 S N 0.652 116.327 115.700 -0.042 0.000 2.556 63 S HA 0.146 4.632 4.470 0.028 0.000 0.216 63 S C 0.698 175.273 174.600 -0.041 0.000 0.970 63 S CA -0.126 58.043 58.200 -0.052 0.000 0.912 63 S CB -0.386 62.775 63.200 -0.065 0.000 0.790 63 S HN 0.934 nan 8.310 nan 0.000 0.504 64 R N 1.125 121.606 120.500 -0.032 0.000 2.643 64 R HA 0.351 4.708 4.340 0.028 0.000 0.270 64 R C -0.586 175.682 176.300 -0.053 0.000 1.061 64 R CA -0.252 55.828 56.100 -0.033 0.000 1.107 64 R CB -0.941 29.348 30.300 -0.019 0.000 0.999 64 R HN 0.384 nan 8.270 nan 0.000 0.460 65 D N 0.743 121.104 120.400 -0.065 0.000 2.352 65 D HA 0.245 4.902 4.640 0.028 0.000 0.245 65 D C 1.103 177.337 176.300 -0.110 0.000 1.224 65 D CA 0.251 54.191 54.000 -0.100 0.000 0.879 65 D CB 0.710 41.436 40.800 -0.123 0.000 1.057 65 D HN 0.756 nan 8.370 nan 0.000 0.491 66 G N 3.651 112.389 108.800 -0.103 0.000 3.088 66 G HA2 -0.125 3.852 3.960 0.028 0.000 0.217 66 G HA3 -0.125 3.852 3.960 0.028 0.000 0.217 66 G C 1.061 175.905 174.900 -0.093 0.000 1.159 66 G CA -0.245 44.807 45.100 -0.080 0.000 0.760 66 G HN 0.516 nan 8.290 nan 0.000 0.550 67 N N -0.067 118.542 118.700 -0.152 0.000 2.684 67 N HA 0.170 4.927 4.740 0.028 0.000 0.220 67 N C 1.694 176.974 175.510 -0.383 0.000 1.037 67 N CA 1.619 54.580 53.050 -0.149 0.000 0.975 67 N CB 0.567 38.985 38.487 -0.114 0.000 1.426 67 N HN 0.288 nan 8.380 nan 0.000 0.450 68 G N -0.115 108.297 108.800 -0.646 0.000 2.428 68 G HA2 -0.250 3.726 3.960 0.028 0.000 0.199 68 G HA3 -0.250 3.726 3.960 0.028 0.000 0.199 68 G C 0.913 175.122 174.900 -1.152 0.000 1.005 68 G CA 0.609 44.786 45.100 -1.537 0.000 0.671 68 G HN 0.575 nan 8.290 nan 0.000 0.485 69 H N 0.823 119.518 119.070 -0.625 0.000 2.319 69 H HA 0.052 4.625 4.556 0.028 0.000 0.299 69 H C 2.691 177.956 175.328 -0.105 0.000 1.092 69 H CA 3.349 59.278 56.048 -0.199 0.000 1.302 69 H CB -0.459 29.263 29.762 -0.066 0.000 1.373 69 H HN 0.452 nan 8.280 nan 0.000 0.497 70 G N -1.519 107.268 108.800 -0.021 0.000 2.422 70 G HA2 -0.227 3.750 3.960 0.028 0.000 0.218 70 G HA3 -0.227 3.750 3.960 0.028 0.000 0.218 70 G C 1.722 176.576 174.900 -0.076 0.000 1.140 70 G CA 1.110 46.194 45.100 -0.025 0.000 0.775 70 G HN 0.450 nan 8.290 nan 0.000 0.545 71 T N -0.374 114.109 114.554 -0.119 0.000 2.821 71 T HA -0.092 4.274 4.350 0.028 0.000 0.267 71 T C 1.997 176.720 174.700 0.038 0.000 1.046 71 T CA 1.091 63.174 62.100 -0.027 0.000 1.139 71 T CB -0.323 68.505 68.868 -0.068 0.000 0.871 71 T HN 0.394 nan 8.240 nan 0.000 0.454 72 H N 0.225 119.226 119.070 -0.115 0.000 2.326 72 H HA -0.075 4.497 4.556 0.026 0.000 0.301 72 H C 2.380 177.653 175.328 -0.091 0.000 1.081 72 H CA 1.499 57.525 56.048 -0.035 0.000 1.334 72 H CB -0.424 29.395 29.762 0.095 0.000 1.385 72 H HN 0.338 nan 8.280 nan 0.000 0.504 73 C N 0.975 120.273 119.300 -0.004 0.000 2.398 73 C HA -0.151 4.325 4.460 0.028 0.000 0.276 73 C C 3.230 178.178 174.990 -0.069 0.000 1.222 73 C CA 1.157 60.141 59.018 -0.058 0.000 1.746 73 C CB -1.304 26.389 27.740 -0.079 0.000 2.039 73 C HN 0.702 nan 8.230 nan 0.000 0.470 74 A N 0.521 123.313 122.820 -0.047 0.000 1.972 74 A HA 0.039 4.376 4.320 0.028 0.000 0.219 74 A C 2.374 180.008 177.584 0.083 0.000 1.169 74 A CA 2.093 54.093 52.037 -0.061 0.000 0.635 74 A CB -1.088 17.785 19.000 -0.212 0.000 0.810 74 A HN 0.591 nan 8.150 nan 0.000 0.446 75 G N -1.538 107.341 108.800 0.131 0.000 2.421 75 G HA2 -0.051 3.926 3.960 0.028 0.000 0.217 75 G HA3 -0.051 3.926 3.960 0.028 0.000 0.217 75 G C 1.489 176.337 174.900 -0.087 0.000 1.143 75 G CA 1.475 46.616 45.100 0.068 0.000 0.784 75 G HN 0.432 nan 8.290 nan 0.000 0.541 76 T N 0.831 115.267 114.554 -0.196 0.000 2.904 76 T HA -0.046 4.321 4.350 0.028 0.000 0.267 76 T C 2.572 177.098 174.700 -0.289 0.000 1.059 76 T CA 0.963 62.873 62.100 -0.317 0.000 1.137 76 T CB -0.049 68.556 68.868 -0.438 0.000 0.879 76 T HN 0.071 nan 8.240 nan 0.000 0.467 77 V N 0.768 120.574 119.914 -0.181 0.000 2.261 77 V HA 0.038 4.174 4.120 0.028 0.000 0.246 77 V C 2.330 178.357 176.094 -0.112 0.000 1.047 77 V CA 2.025 64.244 62.300 -0.136 0.000 1.015 77 V CB -0.624 31.142 31.823 -0.095 0.000 0.642 77 V HN 0.610 nan 8.190 nan 0.000 0.446 78 G N -0.783 107.979 108.800 -0.063 0.000 4.162 78 G HA2 0.162 4.138 3.960 0.028 0.000 0.252 78 G HA3 0.162 4.138 3.960 0.028 0.000 0.252 78 G C 0.312 175.236 174.900 0.040 0.000 1.064 78 G CA 0.607 45.686 45.100 -0.034 0.000 0.850 78 G HN 0.538 nan 8.290 nan 0.000 0.454 79 S N 0.441 116.175 115.700 0.058 0.000 2.584 79 S HA 0.196 4.683 4.470 0.028 0.000 0.270 79 S C 1.809 176.352 174.600 -0.095 0.000 1.346 79 S CA 0.205 58.389 58.200 -0.025 0.000 1.018 79 S CB 1.332 64.432 63.200 -0.167 0.000 0.899 79 S HN 0.578 nan 8.310 nan 0.000 0.542 80 R N 0.964 121.396 120.500 -0.113 0.000 2.096 80 R HA -0.082 4.274 4.340 0.028 0.000 0.235 80 R C 1.450 177.630 176.300 -0.200 0.000 1.127 80 R CA 1.760 57.787 56.100 -0.122 0.000 0.968 80 R CB -1.543 28.705 30.300 -0.087 0.000 0.861 80 R HN 0.666 nan 8.270 nan 0.000 0.440 81 T N -0.168 114.182 114.554 -0.341 0.000 2.983 81 T HA 0.043 4.409 4.350 0.028 0.000 0.250 81 T C 0.785 175.061 174.700 -0.706 0.000 1.037 81 T CA 0.843 62.577 62.100 -0.610 0.000 1.142 81 T CB -0.057 68.168 68.868 -1.071 0.000 0.876 81 T HN 0.301 nan 8.240 nan 0.000 0.455 82 Y N 1.198 121.383 120.300 -0.192 0.000 2.458 82 Y HA 0.511 5.074 4.550 0.022 0.000 0.256 82 Y C 1.441 177.170 175.900 -0.286 0.000 1.159 82 Y CA -1.151 56.806 58.100 -0.238 0.000 1.261 82 Y CB 0.128 38.423 38.460 -0.274 0.000 1.119 82 Y HN 0.134 nan 8.280 nan 0.000 0.524 83 G N -0.428 108.266 108.800 -0.177 0.000 2.412 83 G HA2 0.401 4.378 3.960 0.028 0.000 0.318 83 G HA3 0.401 4.378 3.960 0.028 0.000 0.318 83 G C 0.611 175.349 174.900 -0.271 0.000 1.146 83 G CA -0.392 44.587 45.100 -0.203 0.000 0.882 83 G HN 0.012 nan 8.290 nan 0.000 0.501 84 V N 1.554 121.297 119.914 -0.285 0.000 2.323 84 V HA 0.033 4.170 4.120 0.028 0.000 0.244 84 V C 2.005 178.010 176.094 -0.148 0.000 1.041 84 V CA 2.022 64.169 62.300 -0.255 0.000 1.025 84 V CB -0.523 31.176 31.823 -0.207 0.000 0.656 84 V HN 0.811 nan 8.190 nan 0.000 0.451 85 A N -0.072 122.685 122.820 -0.104 0.000 2.690 85 A HA 0.366 4.702 4.320 0.028 0.000 0.342 85 A C 0.965 178.504 177.584 -0.077 0.000 1.410 85 A CA -0.423 51.590 52.037 -0.040 0.000 0.958 85 A CB -0.034 18.973 19.000 0.011 0.000 1.153 85 A HN 0.434 nan 8.150 nan 0.000 0.497 86 K N 0.399 120.720 120.400 -0.132 0.000 2.504 86 K HA -0.029 4.307 4.320 0.028 0.000 0.195 86 K C 0.619 177.188 176.600 -0.051 0.000 1.036 86 K CA 0.902 57.122 56.287 -0.112 0.000 0.984 86 K CB 0.170 32.572 32.500 -0.162 0.000 0.788 86 K HN 0.390 nan 8.250 nan 0.000 0.488 87 K N -0.120 120.261 120.400 -0.032 0.000 2.483 87 K HA 0.093 4.429 4.320 0.028 0.000 0.206 87 K C -0.050 176.528 176.600 -0.037 0.000 1.086 87 K CA 0.002 56.277 56.287 -0.020 0.000 1.052 87 K CB 1.261 33.764 32.500 0.004 0.000 0.904 87 K HN -0.105 nan 8.250 nan 0.000 0.557 88 T N 1.142 115.665 114.554 -0.051 0.000 2.856 88 T HA 0.076 4.442 4.350 0.028 0.000 0.306 88 T C -0.244 174.361 174.700 -0.158 0.000 1.062 88 T CA -0.120 61.929 62.100 -0.086 0.000 1.083 88 T CB 0.470 69.290 68.868 -0.080 0.000 0.984 88 T HN 0.019 nan 8.240 nan 0.000 0.542 89 Q N 2.592 122.252 119.800 -0.234 0.000 2.261 89 Q HA 0.410 4.767 4.340 0.028 0.000 0.252 89 Q C -0.600 174.967 176.000 -0.721 0.000 0.915 89 Q CA -0.161 55.370 55.803 -0.454 0.000 0.915 89 Q CB 1.388 29.836 28.738 -0.483 0.000 1.204 89 Q HN 0.545 nan 8.270 nan 0.000 0.421 90 L N 3.031 123.775 121.223 -0.799 0.000 2.322 90 L HA 0.517 4.873 4.340 0.028 0.000 0.281 90 L C -0.832 175.479 176.870 -0.931 0.000 1.014 90 L CA -0.571 53.828 54.840 -0.735 0.000 0.815 90 L CB 0.809 42.548 42.059 -0.532 0.000 1.247 90 L HN 0.402 nan 8.230 nan 0.000 0.421 91 F N 0.769 120.514 119.950 -0.341 0.000 2.477 91 F HA 0.613 5.158 4.527 0.029 0.000 0.335 91 F C 0.690 176.390 175.800 -0.167 0.000 1.130 91 F CA -0.972 56.825 58.000 -0.338 0.000 0.948 91 F CB 1.987 40.565 39.000 -0.705 0.000 1.154 91 F HN 0.364 nan 8.300 nan 0.000 0.439 92 G N 1.943 110.782 108.800 0.066 0.000 2.343 92 G HA2 0.583 4.560 3.960 0.028 0.000 0.319 92 G HA3 0.583 4.560 3.960 0.028 0.000 0.319 92 G C -1.544 173.405 174.900 0.082 0.000 1.126 92 G CA -0.672 44.451 45.100 0.038 0.000 0.889 92 G HN 0.451 nan 8.290 nan 0.000 0.457 93 V N 2.390 122.367 119.914 0.106 0.000 2.407 93 V HA 0.359 4.495 4.120 0.028 0.000 0.291 93 V C 0.143 176.282 176.094 0.075 0.000 1.018 93 V CA -1.011 61.328 62.300 0.064 0.000 0.842 93 V CB 1.568 33.481 31.823 0.150 0.000 0.996 93 V HN 0.779 nan 8.190 nan 0.000 0.426 94 K N 3.901 124.332 120.400 0.051 0.000 2.206 94 K HA 0.335 4.672 4.320 0.028 0.000 0.268 94 K C 0.699 177.488 176.600 0.314 0.000 1.111 94 K CA -0.267 56.094 56.287 0.124 0.000 0.955 94 K CB 1.022 33.571 32.500 0.082 0.000 1.406 94 K HN 0.680 nan 8.250 nan 0.000 0.427 95 V N 2.204 122.287 119.914 0.282 0.000 3.650 95 V HA 0.248 4.385 4.120 0.028 0.000 0.271 95 V C 0.270 176.568 176.094 0.339 0.000 1.281 95 V CA -0.086 62.401 62.300 0.313 0.000 1.120 95 V CB -0.445 31.449 31.823 0.118 0.000 0.856 95 V HN 0.429 nan 8.190 nan 0.000 0.443 96 L N 2.227 123.547 121.223 0.162 0.000 2.334 96 L HA 0.593 4.950 4.340 0.028 0.000 0.276 96 L C -0.106 176.531 176.870 -0.388 0.000 1.014 96 L CA -0.869 53.944 54.840 -0.046 0.000 0.815 96 L CB 1.661 43.680 42.059 -0.067 0.000 1.268 96 L HN 0.270 nan 8.230 nan 0.000 0.428 97 D N -0.308 119.718 120.400 -0.624 0.000 2.414 97 D HA 0.000 4.657 4.640 0.028 0.000 0.259 97 D C 0.275 176.356 176.300 -0.365 0.000 1.269 97 D CA -0.416 53.100 54.000 -0.806 0.000 1.028 97 D CB 0.571 41.005 40.800 -0.609 0.000 1.093 97 D HN 0.367 nan 8.370 nan 0.000 0.545 98 D N -1.549 118.695 120.400 -0.261 0.000 2.378 98 D HA -0.049 4.608 4.640 0.028 0.000 0.227 98 D C 0.434 176.674 176.300 -0.101 0.000 1.012 98 D CA 0.527 54.439 54.000 -0.147 0.000 0.905 98 D CB -0.483 40.260 40.800 -0.094 0.000 0.895 98 D HN 0.422 nan 8.370 nan 0.000 0.532 99 N N -0.673 117.962 118.700 -0.109 0.000 2.280 99 N HA 0.170 4.927 4.740 0.028 0.000 0.192 99 N C 1.060 176.513 175.510 -0.095 0.000 1.109 99 N CA 0.304 53.309 53.050 -0.076 0.000 0.855 99 N CB 0.958 39.410 38.487 -0.058 0.000 0.974 99 N HN 0.065 nan 8.380 nan 0.000 0.482 100 G N 0.026 108.747 108.800 -0.131 0.000 2.136 100 G HA2 -0.263 3.714 3.960 0.028 0.000 0.242 100 G HA3 -0.263 3.714 3.960 0.028 0.000 0.242 100 G C -0.074 174.745 174.900 -0.135 0.000 0.989 100 G CA 0.082 45.089 45.100 -0.154 0.000 0.682 100 G HN 0.299 nan 8.290 nan 0.000 0.522 101 S N -0.633 114.998 115.700 -0.115 0.000 2.593 101 S HA 0.865 5.352 4.470 0.028 0.000 0.297 101 S C 0.399 174.974 174.600 -0.041 0.000 1.112 101 S CA 0.125 58.278 58.200 -0.079 0.000 1.043 101 S CB 2.003 65.167 63.200 -0.061 0.000 1.054 101 S HN 1.612 nan 8.310 nan 0.000 0.516 102 G N 1.219 110.016 108.800 -0.005 0.000 2.732 102 G HA2 0.518 4.495 3.960 0.028 0.000 0.296 102 G HA3 0.518 4.495 3.960 0.028 0.000 0.296 102 G C -1.893 173.012 174.900 0.009 0.000 1.448 102 G CA -0.871 44.275 45.100 0.078 0.000 0.911 102 G HN 0.533 nan 8.290 nan 0.000 0.528 103 Q N 0.349 120.164 119.800 0.025 0.000 2.368 103 Q HA 0.312 4.669 4.340 0.028 0.000 0.237 103 Q C 0.454 176.484 176.000 0.050 0.000 0.987 103 Q CA -0.660 55.134 55.803 -0.015 0.000 0.896 103 Q CB 1.119 29.858 28.738 0.000 0.000 1.241 103 Q HN 0.544 nan 8.270 nan 0.000 0.485 104 Y N 0.326 120.601 120.300 -0.041 0.000 2.274 104 Y HA -0.212 4.355 4.550 0.027 0.000 0.290 104 Y C 2.412 178.261 175.900 -0.084 0.000 1.145 104 Y CA 1.305 59.371 58.100 -0.057 0.000 1.203 104 Y CB -0.389 38.040 38.460 -0.051 0.000 0.984 104 Y HN 0.718 nan 8.280 nan 0.000 0.533 105 S N -1.097 114.649 115.700 0.077 0.000 2.382 105 S HA -0.155 4.331 4.470 0.028 0.000 0.228 105 S C 2.093 176.614 174.600 -0.132 0.000 1.027 105 S CA 1.808 59.991 58.200 -0.028 0.000 0.991 105 S CB -0.259 62.922 63.200 -0.032 0.000 0.823 105 S HN 0.525 nan 8.310 nan 0.000 0.469 106 T N 2.154 116.601 114.554 -0.178 0.000 2.770 106 T HA 0.076 4.442 4.350 0.028 0.000 0.263 106 T C 1.704 176.183 174.700 -0.367 0.000 1.039 106 T CA 1.323 63.171 62.100 -0.421 0.000 1.142 106 T CB -0.328 68.317 68.868 -0.371 0.000 0.868 106 T HN 0.372 nan 8.240 nan 0.000 0.435 107 I N 0.603 121.099 120.570 -0.123 0.000 2.264 107 I HA -0.151 4.036 4.170 0.028 0.000 0.248 107 I C 2.157 178.234 176.117 -0.066 0.000 1.111 107 I CA 1.281 62.555 61.300 -0.043 0.000 1.382 107 I CB -0.389 37.662 38.000 0.085 0.000 1.060 107 I HN 0.218 nan 8.210 nan 0.000 0.418 108 I N 0.450 120.969 120.570 -0.085 0.000 2.202 108 I HA -0.249 3.937 4.170 0.028 0.000 0.242 108 I C 2.792 178.868 176.117 -0.068 0.000 1.091 108 I CA 1.253 62.503 61.300 -0.082 0.000 1.368 108 I CB -0.459 37.486 38.000 -0.093 0.000 1.058 108 I HN 0.159 nan 8.210 nan 0.000 0.410 109 A N 0.944 123.693 122.820 -0.118 0.000 1.917 109 A HA -0.192 4.144 4.320 0.028 0.000 0.219 109 A C 2.433 180.055 177.584 0.064 0.000 1.182 109 A CA 2.090 54.089 52.037 -0.065 0.000 0.633 109 A CB -1.573 17.317 19.000 -0.184 0.000 0.819 109 A HN 0.479 nan 8.150 nan 0.000 0.448 110 G N -0.766 108.026 108.800 -0.014 0.000 2.440 110 G HA2 -0.255 3.721 3.960 0.028 0.000 0.218 110 G HA3 -0.255 3.721 3.960 0.028 0.000 0.218 110 G C 1.644 176.648 174.900 0.173 0.000 1.154 110 G CA 1.259 46.466 45.100 0.179 0.000 0.767 110 G HN 0.488 nan 8.290 nan 0.000 0.552 111 M N 0.370 120.011 119.600 0.070 0.000 2.132 111 M HA -0.032 4.464 4.480 0.028 0.000 0.263 111 M C 2.051 178.358 176.300 0.012 0.000 1.065 111 M CA 1.311 56.628 55.300 0.028 0.000 1.122 111 M CB -0.327 32.267 32.600 -0.011 0.000 1.365 111 M HN 0.069 nan 8.290 nan 0.000 0.411 112 D N 0.042 120.459 120.400 0.029 0.000 2.178 112 D HA -0.128 4.529 4.640 0.028 0.000 0.202 112 D C 1.678 177.987 176.300 0.015 0.000 0.974 112 D CA 1.030 55.034 54.000 0.007 0.000 0.841 112 D CB -0.257 40.550 40.800 0.012 0.000 0.953 112 D HN 0.270 nan 8.370 nan 0.000 0.478 113 F N 1.670 121.604 119.950 -0.026 0.000 2.069 113 F HA -0.254 4.290 4.527 0.027 0.000 0.298 113 F C 2.164 177.891 175.800 -0.121 0.000 1.113 113 F CA 1.241 59.224 58.000 -0.029 0.000 1.214 113 F CB -0.336 38.692 39.000 0.046 0.000 0.978 113 F HN -0.221 nan 8.300 nan 0.000 0.474 114 V N 0.710 120.540 119.914 -0.140 0.000 2.407 114 V HA -0.296 3.841 4.120 0.028 0.000 0.248 114 V C 2.721 178.513 176.094 -0.504 0.000 1.055 114 V CA 1.703 63.683 62.300 -0.533 0.000 1.049 114 V CB -1.655 29.838 31.823 -0.550 0.000 0.662 114 V HN 0.530 nan 8.190 nan 0.000 0.455 115 A N -1.042 121.599 122.820 -0.298 0.000 2.015 115 A HA -0.164 4.173 4.320 0.028 0.000 0.219 115 A C 2.498 179.949 177.584 -0.223 0.000 1.163 115 A CA 2.007 53.913 52.037 -0.217 0.000 0.646 115 A CB -0.399 18.521 19.000 -0.133 0.000 0.806 115 A HN 0.476 nan 8.150 nan 0.000 0.448 116 S N -0.802 114.728 115.700 -0.283 0.000 2.427 116 S HA -0.092 4.395 4.470 0.028 0.000 0.224 116 S C 1.738 176.127 174.600 -0.351 0.000 1.047 116 S CA 1.138 59.174 58.200 -0.274 0.000 0.953 116 S CB -0.295 62.749 63.200 -0.261 0.000 0.824 116 S HN 0.606 nan 8.310 nan 0.000 0.502 117 D N 1.451 121.499 120.400 -0.585 0.000 2.218 117 D HA -0.149 4.508 4.640 0.028 0.000 0.204 117 D C 1.940 178.086 176.300 -0.257 0.000 0.976 117 D CA 1.353 55.015 54.000 -0.563 0.000 0.853 117 D CB -0.135 40.064 40.800 -1.003 0.000 0.939 117 D HN 0.653 nan 8.370 nan 0.000 0.481 118 K N -0.128 120.143 120.400 -0.215 0.000 2.281 118 K HA -0.157 4.180 4.320 0.028 0.000 0.203 118 K C 1.289 177.853 176.600 -0.060 0.000 1.046 118 K CA 1.574 57.839 56.287 -0.037 0.000 0.938 118 K CB -0.413 32.066 32.500 -0.034 0.000 0.737 118 K HN 0.170 nan 8.250 nan 0.000 0.458 119 N N 0.493 119.129 118.700 -0.107 0.000 2.512 119 N HA -0.024 4.732 4.740 0.028 0.000 0.183 119 N C 0.629 176.089 175.510 -0.083 0.000 1.073 119 N CA 0.477 53.477 53.050 -0.083 0.000 0.911 119 N CB 0.085 38.520 38.487 -0.087 0.000 0.964 119 N HN 0.272 nan 8.380 nan 0.000 0.447 120 N N 0.191 118.825 118.700 -0.110 0.000 2.236 120 N HA 0.083 4.840 4.740 0.028 0.000 0.196 120 N C -0.378 175.069 175.510 -0.105 0.000 1.114 120 N CA 0.284 53.273 53.050 -0.103 0.000 0.859 120 N CB 0.526 38.939 38.487 -0.124 0.000 0.982 120 N HN 0.120 nan 8.380 nan 0.000 0.493 121 R N 0.535 120.973 120.500 -0.103 0.000 2.787 121 R HA 0.319 4.676 4.340 0.028 0.000 0.271 121 R C -0.487 175.812 176.300 -0.001 0.000 0.993 121 R CA -0.685 55.360 56.100 -0.091 0.000 0.993 121 R CB 0.366 30.542 30.300 -0.207 0.000 1.155 121 R HN -0.101 nan 8.270 nan 0.000 0.486 122 N N 0.201 118.926 118.700 0.043 0.000 2.521 122 N HA 0.185 4.942 4.740 0.028 0.000 0.236 122 N C -1.115 174.442 175.510 0.078 0.000 1.067 122 N CA -0.014 53.067 53.050 0.051 0.000 0.939 122 N CB 0.320 38.832 38.487 0.042 0.000 1.201 122 N HN 0.417 nan 8.380 nan 0.000 0.511 123 c N 4.437 123.077 118.600 0.067 0.000 3.495 123 c HA 0.263 4.850 4.570 0.028 0.000 0.201 123 c C -1.018 173.096 174.090 0.041 0.000 1.408 123 c CA -1.053 55.319 56.329 0.072 0.000 1.367 123 c CB 0.529 43.107 42.510 0.113 0.000 1.845 123 c HN 0.602 nan 8.230 nan 0.000 0.500 124 P HA -0.170 nan 4.420 nan 0.000 0.217 124 P C 1.299 178.601 177.300 0.004 0.000 1.148 124 P CA 1.604 64.710 63.100 0.010 0.000 0.828 124 P CB 0.283 31.985 31.700 0.004 0.000 0.783 125 K N -0.896 119.507 120.400 0.004 0.000 2.356 125 K HA 0.302 4.639 4.320 0.028 0.000 0.195 125 K C 1.345 177.945 176.600 -0.000 0.000 1.037 125 K CA 0.674 56.956 56.287 -0.008 0.000 1.014 125 K CB 0.271 32.760 32.500 -0.019 0.000 0.815 125 K HN 0.298 nan 8.250 nan 0.000 0.507 126 G N -0.069 108.744 108.800 0.022 0.000 2.340 126 G HA2 0.025 4.001 3.960 0.028 0.000 0.527 126 G HA3 0.025 4.001 3.960 0.028 0.000 0.527 126 G C -1.650 173.290 174.900 0.067 0.000 1.381 126 G CA -0.933 44.186 45.100 0.033 0.000 1.001 126 G HN -0.126 nan 8.290 nan 0.000 0.626 127 V N -0.390 119.574 119.914 0.083 0.000 2.656 127 V HA 0.812 4.949 4.120 0.028 0.000 0.307 127 V C 0.089 176.261 176.094 0.129 0.000 1.051 127 V CA -0.766 61.619 62.300 0.143 0.000 0.893 127 V CB 1.716 33.646 31.823 0.178 0.000 0.999 127 V HN 1.024 nan 8.190 nan 0.000 0.426 128 V N 2.167 122.184 119.914 0.171 0.000 2.914 128 V HA 0.957 5.093 4.120 0.028 0.000 0.314 128 V C -0.050 176.165 176.094 0.201 0.000 1.084 128 V CA -0.626 61.757 62.300 0.139 0.000 0.963 128 V CB 2.062 33.946 31.823 0.102 0.000 1.025 128 V HN 1.080 nan 8.190 nan 0.000 0.432 129 A N 1.642 124.549 122.820 0.144 0.000 2.374 129 A HA 0.797 5.134 4.320 0.028 0.000 0.305 129 A C -0.548 177.100 177.584 0.108 0.000 1.053 129 A CA -0.493 51.638 52.037 0.157 0.000 0.726 129 A CB 1.905 20.965 19.000 0.101 0.000 1.229 129 A HN 0.709 nan 8.150 nan 0.000 0.431 130 S N 1.820 117.586 115.700 0.110 0.000 2.438 130 S HA 0.635 5.122 4.470 0.028 0.000 0.316 130 S C -0.922 173.731 174.600 0.089 0.000 1.084 130 S CA -0.368 57.881 58.200 0.081 0.000 1.107 130 S CB -0.156 63.080 63.200 0.059 0.000 0.981 130 S HN 0.554 nan 8.310 nan 0.000 0.466 131 L N 4.629 125.900 121.223 0.081 0.000 2.384 131 L HA 0.390 4.747 4.340 0.028 0.000 0.261 131 L C -0.104 176.820 176.870 0.091 0.000 1.024 131 L CA -0.278 54.613 54.840 0.084 0.000 0.899 131 L CB 1.528 43.627 42.059 0.067 0.000 1.243 131 L HN 0.515 nan 8.230 nan 0.000 0.449 132 S N 4.667 120.437 115.700 0.117 0.000 3.681 132 S HA 0.577 5.063 4.470 0.028 0.000 0.203 132 S C -0.360 174.320 174.600 0.134 0.000 1.408 132 S CA -0.490 57.797 58.200 0.146 0.000 0.942 132 S CB -0.349 62.978 63.200 0.211 0.000 1.437 132 S HN 0.385 nan 8.310 nan 0.000 0.482 133 L N -1.488 119.790 121.223 0.090 0.000 2.630 133 L HA 1.097 5.454 4.340 0.028 0.000 0.258 133 L C -0.319 176.601 176.870 0.082 0.000 1.072 133 L CA -0.920 53.959 54.840 0.065 0.000 0.885 133 L CB 0.746 42.844 42.059 0.065 0.000 1.502 133 L HN 0.247 nan 8.230 nan 0.000 0.406 134 G N -2.139 106.719 108.800 0.096 0.000 2.519 134 G HA2 0.742 4.719 3.960 0.028 0.000 0.292 134 G HA3 0.742 4.719 3.960 0.028 0.000 0.292 134 G C -1.206 173.805 174.900 0.186 0.000 1.507 134 G CA 0.085 45.275 45.100 0.150 0.000 0.806 134 G HN 1.273 nan 8.290 nan 0.000 0.523 135 G N -1.343 107.646 108.800 0.315 0.000 2.619 135 G HA2 0.782 4.759 3.960 0.028 0.000 0.305 135 G HA3 0.782 4.759 3.960 0.028 0.000 0.305 135 G C 0.189 175.324 174.900 0.391 0.000 1.330 135 G CA 0.382 45.649 45.100 0.278 0.000 0.789 135 G HN 1.502 nan 8.290 nan 0.000 0.487 136 G N -1.429 107.514 108.800 0.238 0.000 2.614 136 G HA2 0.401 4.378 3.960 0.028 0.000 0.239 136 G HA3 0.401 4.378 3.960 0.028 0.000 0.239 136 G C -0.088 174.909 174.900 0.162 0.000 1.240 136 G CA -0.100 45.051 45.100 0.085 0.000 0.842 136 G HN 0.876 nan 8.290 nan 0.000 0.584 137 Y N 0.773 121.030 120.300 -0.072 0.000 2.895 137 Y HA 0.249 4.815 4.550 0.027 0.000 0.334 137 Y C 0.688 176.585 175.900 -0.006 0.000 1.261 137 Y CA 1.127 59.200 58.100 -0.044 0.000 1.560 137 Y CB 0.480 38.890 38.460 -0.083 0.000 1.253 137 Y HN 0.512 nan 8.280 nan 0.000 0.582 138 S N 3.682 118.900 115.700 -0.804 0.000 2.668 138 S HA 0.291 4.778 4.470 0.028 0.000 0.277 138 S C 0.425 174.510 174.600 -0.857 0.000 1.170 138 S CA -0.227 57.585 58.200 -0.647 0.000 0.994 138 S CB 0.786 63.637 63.200 -0.582 0.000 1.051 138 S HN 0.890 nan 8.310 nan 0.000 0.484 139 S N 3.684 119.042 115.700 -0.570 0.000 2.423 139 S HA -0.055 4.431 4.470 0.028 0.000 0.231 139 S C 1.737 176.184 174.600 -0.255 0.000 1.014 139 S CA 1.359 59.352 58.200 -0.344 0.000 0.965 139 S CB -0.518 62.656 63.200 -0.043 0.000 0.785 139 S HN 0.586 nan 8.310 nan 0.000 0.495 140 S N 1.281 116.831 115.700 -0.249 0.000 2.368 140 S HA 0.006 4.493 4.470 0.028 0.000 0.224 140 S C 1.929 176.371 174.600 -0.264 0.000 1.029 140 S CA 1.178 59.254 58.200 -0.207 0.000 0.988 140 S CB -0.494 62.601 63.200 -0.176 0.000 0.838 140 S HN 0.449 nan 8.310 nan 0.000 0.462 141 V N 2.708 122.372 119.914 -0.417 0.000 2.343 141 V HA -0.158 3.978 4.120 0.028 0.000 0.247 141 V C 2.073 177.994 176.094 -0.289 0.000 1.051 141 V CA 1.600 63.638 62.300 -0.436 0.000 1.036 141 V CB -0.845 30.516 31.823 -0.771 0.000 0.654 141 V HN 0.387 nan 8.190 nan 0.000 0.451 142 N N 0.151 118.670 118.700 -0.303 0.000 2.120 142 N HA -0.150 4.606 4.740 0.028 0.000 0.188 142 N C 2.129 177.564 175.510 -0.125 0.000 1.024 142 N CA 1.769 54.704 53.050 -0.191 0.000 0.852 142 N CB -0.494 37.881 38.487 -0.187 0.000 1.003 142 N HN 0.489 nan 8.380 nan 0.000 0.424 143 S N -0.014 115.608 115.700 -0.132 0.000 2.387 143 S HA 0.049 4.535 4.470 0.028 0.000 0.226 143 S C 1.946 176.499 174.600 -0.079 0.000 1.026 143 S CA 1.060 59.208 58.200 -0.087 0.000 0.972 143 S CB -0.235 62.917 63.200 -0.081 0.000 0.814 143 S HN 0.335 nan 8.310 nan 0.000 0.477 144 A N 1.381 124.142 122.820 -0.098 0.000 1.933 144 A HA 0.269 4.606 4.320 0.028 0.000 0.218 144 A C 2.492 180.038 177.584 -0.064 0.000 1.175 144 A CA 1.736 53.725 52.037 -0.080 0.000 0.628 144 A CB -1.374 17.570 19.000 -0.093 0.000 0.814 144 A HN 0.827 nan 8.150 nan 0.000 0.444 145 A N -0.189 122.590 122.820 -0.068 0.000 1.930 145 A HA 0.213 4.550 4.320 0.028 0.000 0.217 145 A C 2.473 180.036 177.584 -0.035 0.000 1.175 145 A CA 1.882 53.892 52.037 -0.045 0.000 0.627 145 A CB -0.912 18.062 19.000 -0.043 0.000 0.815 145 A HN 1.005 nan 8.150 nan 0.000 0.443 146 A N -0.101 122.697 122.820 -0.038 0.000 1.930 146 A HA -0.143 4.193 4.320 0.028 0.000 0.217 146 A C 2.235 179.802 177.584 -0.028 0.000 1.175 146 A CA 1.396 53.417 52.037 -0.026 0.000 0.627 146 A CB -0.448 18.538 19.000 -0.023 0.000 0.815 146 A HN 0.547 nan 8.150 nan 0.000 0.443 147 R N -1.145 119.333 120.500 -0.036 0.000 2.073 147 R HA -0.133 4.224 4.340 0.028 0.000 0.234 147 R C 2.117 178.392 176.300 -0.041 0.000 1.134 147 R CA 1.458 57.535 56.100 -0.038 0.000 0.952 147 R CB -0.691 29.583 30.300 -0.043 0.000 0.850 147 R HN 0.480 nan 8.270 nan 0.000 0.433 148 L N 1.519 122.716 121.223 -0.044 0.000 2.012 148 L HA -0.244 4.113 4.340 0.028 0.000 0.210 148 L C 2.448 179.293 176.870 -0.040 0.000 1.073 148 L CA 1.940 56.749 54.840 -0.052 0.000 0.748 148 L CB -0.686 41.343 42.059 -0.050 0.000 0.891 148 L HN 0.094 nan 8.230 nan 0.000 0.431 149 Q N -0.375 119.410 119.800 -0.025 0.000 2.050 149 Q HA -0.189 4.167 4.340 0.028 0.000 0.202 149 Q C 2.346 178.338 176.000 -0.014 0.000 0.980 149 Q CA 2.497 58.293 55.803 -0.012 0.000 0.840 149 Q CB -0.489 28.247 28.738 -0.003 0.000 0.898 149 Q HN 0.727 nan 8.270 nan 0.000 0.424 150 S N -0.643 115.046 115.700 -0.018 0.000 2.442 150 S HA -0.143 4.343 4.470 0.028 0.000 0.236 150 S C 1.926 176.513 174.600 -0.023 0.000 1.007 150 S CA 1.095 59.285 58.200 -0.017 0.000 0.965 150 S CB -0.746 62.444 63.200 -0.016 0.000 0.773 150 S HN 0.504 nan 8.310 nan 0.000 0.504 151 S N 0.829 116.509 115.700 -0.033 0.000 2.555 151 S HA 0.334 4.821 4.470 0.028 0.000 0.230 151 S C 1.486 176.065 174.600 -0.035 0.000 0.978 151 S CA 0.639 58.814 58.200 -0.041 0.000 0.934 151 S CB -0.757 62.406 63.200 -0.061 0.000 0.766 151 S HN 1.630 nan 8.310 nan 0.000 0.533 152 G N -0.447 108.338 108.800 -0.024 0.000 2.141 152 G HA2 -0.125 3.852 3.960 0.028 0.000 0.164 152 G HA3 -0.125 3.852 3.960 0.028 0.000 0.164 152 G C -0.273 174.624 174.900 -0.004 0.000 1.009 152 G CA -0.228 44.864 45.100 -0.012 0.000 0.677 152 G HN 0.657 nan 8.290 nan 0.000 0.508 153 V N 2.318 122.228 119.914 -0.008 0.000 2.417 153 V HA 0.605 4.742 4.120 0.028 0.000 0.291 153 V C 0.858 176.965 176.094 0.022 0.000 1.024 153 V CA -0.932 61.373 62.300 0.008 0.000 0.861 153 V CB 1.739 33.547 31.823 -0.024 0.000 0.985 153 V HN 0.429 nan 8.190 nan 0.000 0.436 154 M N 6.206 125.830 119.600 0.041 0.000 2.364 154 M HA 0.202 4.698 4.480 0.028 0.000 0.342 154 M C -0.847 175.482 176.300 0.049 0.000 1.601 154 M CA 0.438 55.766 55.300 0.045 0.000 1.156 154 M CB 0.500 33.133 32.600 0.055 0.000 1.912 154 M HN 0.437 nan 8.290 nan 0.000 0.460 155 V N 5.958 125.895 119.914 0.038 0.000 2.383 155 V HA 0.616 4.753 4.120 0.028 0.000 0.275 155 V C 0.316 176.436 176.094 0.043 0.000 1.036 155 V CA -0.807 61.515 62.300 0.038 0.000 0.889 155 V CB 0.795 32.631 31.823 0.021 0.000 0.985 155 V HN 0.908 nan 8.190 nan 0.000 0.459 156 A N 5.185 128.035 122.820 0.051 0.000 2.331 156 A HA 0.914 5.251 4.320 0.028 0.000 0.320 156 A C -0.535 177.078 177.584 0.049 0.000 1.138 156 A CA -0.563 51.503 52.037 0.049 0.000 0.790 156 A CB 1.745 20.779 19.000 0.056 0.000 1.206 156 A HN 1.434 nan 8.150 nan 0.000 0.470 157 V N -0.206 119.733 119.914 0.040 0.000 2.789 157 V HA 0.886 5.023 4.120 0.028 0.000 0.311 157 V C 0.205 176.322 176.094 0.038 0.000 1.073 157 V CA -0.509 61.817 62.300 0.044 0.000 0.921 157 V CB 1.137 32.983 31.823 0.038 0.000 1.009 157 V HN 1.859 nan 8.190 nan 0.000 0.426 158 A N 3.308 126.158 122.820 0.051 0.000 2.520 158 A HA 0.626 4.962 4.320 0.028 0.000 0.245 158 A C 1.619 179.216 177.584 0.021 0.000 1.072 158 A CA 0.377 52.443 52.037 0.047 0.000 0.761 158 A CB 0.421 19.463 19.000 0.070 0.000 1.004 158 A HN 2.240 nan 8.150 nan 0.000 0.499 159 A N 2.616 125.430 122.820 -0.009 0.000 1.978 159 A HA 0.396 4.733 4.320 0.028 0.000 0.220 159 A C 1.573 179.117 177.584 -0.066 0.000 1.170 159 A CA 1.869 53.886 52.037 -0.034 0.000 0.636 159 A CB -0.870 18.082 19.000 -0.081 0.000 0.810 159 A HN 2.871 nan 8.150 nan 0.000 0.448 160 G N -2.082 106.685 108.800 -0.055 0.000 2.539 160 G HA2 0.052 4.028 3.960 0.028 0.000 0.686 160 G HA3 0.052 4.028 3.960 0.028 0.000 0.686 160 G C -0.755 174.105 174.900 -0.067 0.000 1.258 160 G CA -0.207 44.804 45.100 -0.148 0.000 0.846 160 G HN 0.250 nan 8.290 nan 0.000 0.647 161 N N 0.895 119.560 118.700 -0.059 0.000 2.535 161 N HA 0.169 4.926 4.740 0.028 0.000 0.294 161 N C 0.703 176.254 175.510 0.069 0.000 1.408 161 N CA -0.403 52.718 53.050 0.119 0.000 0.927 161 N CB 0.391 38.900 38.487 0.036 0.000 1.276 161 N HN 0.510 nan 8.380 nan 0.000 0.505 162 N N 0.760 119.430 118.700 -0.051 0.000 2.205 162 N HA 0.000 4.757 4.740 0.028 0.000 0.201 162 N C -0.008 175.531 175.510 0.047 0.000 1.128 162 N CA -0.036 52.990 53.050 -0.039 0.000 0.867 162 N CB 0.375 38.748 38.487 -0.189 0.000 0.996 162 N HN 0.361 nan 8.380 nan 0.000 0.503 163 N N 0.752 119.502 118.700 0.084 0.000 2.705 163 N HA -0.234 4.523 4.740 0.028 0.000 0.255 163 N C -0.822 174.785 175.510 0.161 0.000 1.008 163 N CA 0.233 53.385 53.050 0.169 0.000 0.742 163 N CB -0.518 38.084 38.487 0.190 0.000 0.906 163 N HN 0.316 nan 8.380 nan 0.000 0.541 164 A N 0.220 122.956 122.820 -0.140 0.000 2.552 164 A HA 0.421 4.758 4.320 0.028 0.000 0.288 164 A C -0.906 176.186 177.584 -0.820 0.000 1.193 164 A CA -0.636 51.239 52.037 -0.270 0.000 0.713 164 A CB 1.195 20.227 19.000 0.052 0.000 1.305 164 A HN 0.329 nan 8.150 nan 0.000 0.424 165 D N 0.703 120.778 120.400 -0.542 0.000 2.383 165 D HA 0.348 5.004 4.640 0.028 0.000 0.252 165 D C 1.174 177.452 176.300 -0.037 0.000 1.166 165 D CA 0.730 54.507 54.000 -0.372 0.000 0.879 165 D CB 1.509 42.265 40.800 -0.073 0.000 1.164 165 D HN 0.552 nan 8.370 nan 0.000 0.462 166 A N 4.892 127.696 122.820 -0.026 0.000 2.168 166 A HA -0.149 4.188 4.320 0.028 0.000 0.215 166 A C 1.991 179.692 177.584 0.196 0.000 1.152 166 A CA 0.748 52.878 52.037 0.155 0.000 0.716 166 A CB -0.270 18.761 19.000 0.050 0.000 0.794 166 A HN 0.769 nan 8.150 nan 0.000 0.465 167 R N -0.024 120.537 120.500 0.102 0.000 2.170 167 R HA -0.139 4.218 4.340 0.028 0.000 0.242 167 R C 0.857 177.190 176.300 0.055 0.000 1.145 167 R CA 1.968 58.111 56.100 0.071 0.000 0.984 167 R CB -0.776 29.533 30.300 0.015 0.000 0.869 167 R HN 0.538 nan 8.270 nan 0.000 0.455 168 N N -0.984 117.720 118.700 0.007 0.000 2.314 168 N HA 0.088 4.844 4.740 0.028 0.000 0.200 168 N C -1.100 174.148 175.510 -0.437 0.000 1.135 168 N CA -0.061 52.857 53.050 -0.220 0.000 0.835 168 N CB 0.299 38.568 38.487 -0.364 0.000 0.989 168 N HN 0.152 nan 8.380 nan 0.000 0.478 169 Y N -0.929 119.461 120.300 0.150 0.000 2.545 169 Y HA 0.502 5.070 4.550 0.029 0.000 0.348 169 Y C -0.245 175.717 175.900 0.104 0.000 1.002 169 Y CA -0.994 57.181 58.100 0.125 0.000 1.039 169 Y CB 1.998 40.501 38.460 0.071 0.000 1.271 169 Y HN -0.276 nan 8.280 nan 0.000 0.467 170 S N 2.732 118.550 115.700 0.196 0.000 2.536 170 S HA 0.341 4.828 4.470 0.028 0.000 0.287 170 S C -2.501 172.134 174.600 0.058 0.000 1.101 170 S CA -1.259 56.949 58.200 0.013 0.000 0.950 170 S CB 2.128 65.176 63.200 -0.253 0.000 1.056 170 S HN 0.474 nan 8.310 nan 0.000 0.481 171 P HA 0.192 nan 4.420 nan 0.000 0.255 171 P C 0.862 178.179 177.300 0.028 0.000 1.357 171 P CA 0.001 63.086 63.100 -0.026 0.000 0.839 171 P CB -0.161 31.519 31.700 -0.033 0.000 1.356 172 A N 1.541 124.408 122.820 0.077 0.000 1.978 172 A HA -0.177 4.160 4.320 0.028 0.000 0.220 172 A C 2.241 179.875 177.584 0.083 0.000 1.170 172 A CA 2.252 54.338 52.037 0.081 0.000 0.636 172 A CB -1.306 17.760 19.000 0.111 0.000 0.810 172 A HN 0.420 nan 8.150 nan 0.000 0.448 173 S N -0.629 115.139 115.700 0.113 0.000 2.593 173 S HA 0.099 4.586 4.470 0.028 0.000 0.217 173 S C 0.557 175.217 174.600 0.099 0.000 0.966 173 S CA 0.413 58.691 58.200 0.130 0.000 0.914 173 S CB -0.148 63.190 63.200 0.230 0.000 0.776 173 S HN 0.470 nan 8.310 nan 0.000 0.523 174 E N 3.252 123.486 120.200 0.056 0.000 2.220 174 E HA 0.249 4.615 4.350 0.028 0.000 0.272 174 E C -1.929 174.691 176.600 0.034 0.000 1.099 174 E CA -2.473 53.947 56.400 0.033 0.000 0.907 174 E CB 0.826 30.523 29.700 -0.005 0.000 1.022 174 E HN 0.093 nan 8.360 nan 0.000 0.428 175 P HA -0.137 nan 4.420 nan 0.000 0.219 175 P C 0.694 178.010 177.300 0.026 0.000 1.146 175 P CA 1.363 64.483 63.100 0.033 0.000 0.808 175 P CB 0.220 31.940 31.700 0.033 0.000 0.779 176 S N -1.934 113.778 115.700 0.020 0.000 2.558 176 S HA 0.103 4.589 4.470 0.028 0.000 0.217 176 S C 0.826 175.436 174.600 0.018 0.000 0.975 176 S CA -0.123 58.087 58.200 0.017 0.000 0.912 176 S CB -1.204 62.002 63.200 0.011 0.000 0.776 176 S HN 0.061 nan 8.310 nan 0.000 0.526 177 V N -1.741 118.184 119.914 0.018 0.000 3.096 177 V HA 0.606 4.743 4.120 0.028 0.000 0.319 177 V C 0.151 176.261 176.094 0.025 0.000 1.082 177 V CA -1.423 60.889 62.300 0.020 0.000 1.022 177 V CB 0.973 32.805 31.823 0.015 0.000 1.103 177 V HN 0.256 nan 8.190 nan 0.000 0.455 178 c N 2.509 121.126 118.600 0.029 0.000 2.256 178 c HA 0.593 5.180 4.570 0.028 0.000 0.333 178 c C 0.772 174.872 174.090 0.017 0.000 1.183 178 c CA 0.129 56.475 56.329 0.029 0.000 1.692 178 c CB -1.079 41.456 42.510 0.042 0.000 2.274 178 c HN 1.017 nan 8.230 nan 0.000 0.509 179 T N 5.119 119.674 114.554 0.002 0.000 2.771 179 T HA 0.425 4.792 4.350 0.028 0.000 0.291 179 T C -0.247 174.410 174.700 -0.071 0.000 0.954 179 T CA -0.178 61.910 62.100 -0.019 0.000 1.045 179 T CB 0.906 69.767 68.868 -0.012 0.000 0.917 179 T HN 0.479 nan 8.240 nan 0.000 0.484 180 V N 3.302 123.168 119.914 -0.080 0.000 2.409 180 V HA 0.659 4.796 4.120 0.028 0.000 0.291 180 V C 0.799 176.766 176.094 -0.212 0.000 1.020 180 V CA -0.875 61.348 62.300 -0.128 0.000 0.848 180 V CB 1.621 33.429 31.823 -0.026 0.000 0.990 180 V HN 1.003 nan 8.190 nan 0.000 0.430 181 G N 2.925 111.408 108.800 -0.528 0.000 2.528 181 G HA2 0.677 4.653 3.960 0.028 0.000 0.289 181 G HA3 0.677 4.653 3.960 0.028 0.000 0.289 181 G C -0.349 174.482 174.900 -0.115 0.000 1.192 181 G CA -0.189 44.561 45.100 -0.584 0.000 0.921 181 G HN 1.078 nan 8.290 nan 0.000 0.512 182 A N 0.139 123.066 122.820 0.178 0.000 2.304 182 A HA 0.757 5.094 4.320 0.028 0.000 0.323 182 A C 0.366 178.134 177.584 0.307 0.000 1.195 182 A CA -0.171 52.015 52.037 0.248 0.000 0.826 182 A CB 1.073 20.201 19.000 0.214 0.000 1.184 182 A HN 1.503 nan 8.150 nan 0.000 0.496 183 S N 1.297 117.165 115.700 0.280 0.000 2.648 183 S HA 0.769 5.256 4.470 0.028 0.000 0.305 183 S C -0.623 174.116 174.600 0.231 0.000 1.094 183 S CA -0.520 57.784 58.200 0.173 0.000 0.983 183 S CB 1.542 64.828 63.200 0.144 0.000 1.101 183 S HN 0.828 nan 8.310 nan 0.000 0.514 184 D N -0.797 119.655 120.400 0.087 0.000 2.487 184 D HA 0.301 4.958 4.640 0.028 0.000 0.262 184 D C 1.128 177.133 176.300 -0.490 0.000 1.130 184 D CA -1.041 52.938 54.000 -0.037 0.000 1.038 184 D CB 0.592 41.363 40.800 -0.048 0.000 1.142 184 D HN 0.686 nan 8.370 nan 0.000 0.575 185 R N -1.099 118.685 120.500 -1.192 0.000 2.235 185 R HA -0.049 4.307 4.340 0.028 0.000 0.213 185 R C 0.619 176.307 176.300 -1.021 0.000 1.059 185 R CA 0.918 55.976 56.100 -1.737 0.000 0.997 185 R CB -0.693 28.330 30.300 -2.129 0.000 0.884 185 R HN 0.363 nan 8.270 nan 0.000 0.462 186 Y N 1.475 121.556 120.300 -0.365 0.000 2.495 186 Y HA 0.186 4.743 4.550 0.013 0.000 0.293 186 Y C -0.278 175.532 175.900 -0.150 0.000 1.186 186 Y CA -0.512 57.462 58.100 -0.209 0.000 1.266 186 Y CB 0.029 38.386 38.460 -0.170 0.000 1.101 186 Y HN 0.084 nan 8.280 nan 0.000 0.517 187 D N 0.291 120.643 120.400 -0.080 0.000 2.907 187 D HA -0.206 4.450 4.640 0.028 0.000 0.226 187 D C -0.275 175.986 176.300 -0.066 0.000 1.141 187 D CA 0.540 54.508 54.000 -0.053 0.000 0.779 187 D CB -0.985 39.791 40.800 -0.039 0.000 1.095 187 D HN 0.422 nan 8.370 nan 0.000 0.430 188 R N 0.174 120.639 120.500 -0.058 0.000 2.540 188 R HA 0.490 4.846 4.340 0.028 0.000 0.287 188 R C 0.690 176.922 176.300 -0.114 0.000 0.980 188 R CA -0.937 55.112 56.100 -0.084 0.000 0.966 188 R CB 1.550 31.819 30.300 -0.051 0.000 1.106 188 R HN 0.008 nan 8.270 nan 0.000 0.480 189 R N 1.349 121.745 120.500 -0.173 0.000 2.537 189 R HA -0.030 4.327 4.340 0.028 0.000 0.281 189 R C -0.527 175.696 176.300 -0.128 0.000 0.988 189 R CA 0.407 56.411 56.100 -0.160 0.000 1.077 189 R CB 0.414 30.626 30.300 -0.147 0.000 0.932 189 R HN 0.585 nan 8.270 nan 0.000 0.409 190 S N 2.136 117.731 115.700 -0.175 0.000 2.558 190 S HA -0.076 4.411 4.470 0.028 0.000 0.288 190 S C 1.414 175.734 174.600 -0.467 0.000 1.318 190 S CA 0.126 58.069 58.200 -0.428 0.000 1.056 190 S CB 1.217 63.890 63.200 -0.879 0.000 0.853 190 S HN 0.818 nan 8.310 nan 0.000 0.505 191 S N 2.012 117.500 115.700 -0.353 0.000 2.453 191 S HA -0.097 4.390 4.470 0.028 0.000 0.231 191 S C 1.237 175.805 174.600 -0.053 0.000 1.005 191 S CA 0.657 58.788 58.200 -0.114 0.000 0.949 191 S CB -0.552 62.657 63.200 0.014 0.000 0.774 191 S HN 0.810 nan 8.310 nan 0.000 0.510 192 F N 1.226 121.230 119.950 0.090 0.000 2.776 192 F HA 0.521 5.062 4.527 0.025 0.000 0.300 192 F C 0.826 176.677 175.800 0.084 0.000 1.116 192 F CA -0.823 57.222 58.000 0.075 0.000 1.375 192 F CB -0.815 38.217 39.000 0.053 0.000 1.109 192 F HN 0.091 nan 8.300 nan 0.000 0.585 193 S N 1.566 117.136 115.700 -0.217 0.000 2.531 193 S HA 0.151 4.637 4.470 0.028 0.000 0.279 193 S C 0.185 174.865 174.600 0.132 0.000 1.305 193 S CA -0.456 57.753 58.200 0.014 0.000 1.058 193 S CB -0.242 62.964 63.200 0.010 0.000 0.899 193 S HN 0.498 nan 8.310 nan 0.000 0.493 194 N N 2.032 120.767 118.700 0.058 0.000 2.354 194 N HA 0.423 5.179 4.740 0.028 0.000 0.246 194 N C -0.705 174.846 175.510 0.068 0.000 1.285 194 N CA -0.053 52.962 53.050 -0.060 0.000 0.925 194 N CB 0.400 38.776 38.487 -0.186 0.000 1.174 194 N HN 0.735 nan 8.380 nan 0.000 0.478 195 Y N -2.970 117.381 120.300 0.084 0.000 2.829 195 Y HA 0.812 5.378 4.550 0.027 0.000 0.322 195 Y C -0.080 175.876 175.900 0.094 0.000 1.357 195 Y CA -1.006 57.164 58.100 0.116 0.000 1.081 195 Y CB 0.944 39.494 38.460 0.149 0.000 1.339 195 Y HN 0.704 nan 8.280 nan 0.000 0.469 196 G N -0.260 108.753 108.800 0.354 0.000 2.357 196 G HA2 0.208 4.184 3.960 0.028 0.000 0.643 196 G HA3 0.208 4.184 3.960 0.028 0.000 0.643 196 G C 0.155 175.139 174.900 0.140 0.000 1.358 196 G CA -0.270 44.963 45.100 0.221 0.000 0.986 196 G HN 1.537 nan 8.290 nan 0.000 0.620 197 S N -1.202 114.561 115.700 0.105 0.000 2.469 197 S HA -0.041 4.446 4.470 0.028 0.000 0.238 197 S C 2.218 176.850 174.600 0.054 0.000 0.998 197 S CA 2.069 60.310 58.200 0.068 0.000 0.957 197 S CB 0.281 63.514 63.200 0.054 0.000 0.764 197 S HN 1.745 nan 8.310 nan 0.000 0.514 198 V N 0.553 120.500 119.914 0.055 0.000 2.951 198 V HA 0.267 4.404 4.120 0.028 0.000 0.255 198 V C 0.677 176.787 176.094 0.026 0.000 1.088 198 V CA 0.325 62.651 62.300 0.044 0.000 1.109 198 V CB -0.568 31.287 31.823 0.053 0.000 0.724 198 V HN 0.432 nan 8.190 nan 0.000 0.471 199 L N 1.194 122.427 121.223 0.016 0.000 2.525 199 L HA 0.062 4.419 4.340 0.028 0.000 0.278 199 L C 1.345 178.204 176.870 -0.017 0.000 1.218 199 L CA 1.088 55.905 54.840 -0.038 0.000 0.878 199 L CB 0.232 42.239 42.059 -0.088 0.000 1.127 199 L HN 0.274 nan 8.230 nan 0.000 0.492 200 D N 2.396 122.775 120.400 -0.036 0.000 2.388 200 D HA 0.230 4.886 4.640 0.028 0.000 0.208 200 D C 0.062 176.372 176.300 0.016 0.000 1.035 200 D CA 0.608 54.610 54.000 0.004 0.000 0.875 200 D CB 1.190 42.000 40.800 0.016 0.000 0.984 200 D HN 0.284 nan 8.370 nan 0.000 0.508 201 I N -0.863 119.679 120.570 -0.046 0.000 2.961 201 I HA 0.264 4.451 4.170 0.028 0.000 0.303 201 I C -2.034 173.995 176.117 -0.147 0.000 1.505 201 I CA -0.668 60.645 61.300 0.020 0.000 0.964 201 I CB 1.923 39.957 38.000 0.057 0.000 1.348 201 I HN -0.358 nan 8.210 nan 0.000 0.508 202 F N 3.013 122.995 119.950 0.053 0.000 2.480 202 F HA 0.856 5.399 4.527 0.027 0.000 0.329 202 F C 0.721 176.545 175.800 0.041 0.000 1.091 202 F CA -0.177 57.852 58.000 0.049 0.000 0.972 202 F CB 2.129 41.154 39.000 0.041 0.000 1.150 202 F HN 0.481 nan 8.300 nan 0.000 0.467 203 G N 1.527 110.426 108.800 0.165 0.000 2.730 203 G HA2 0.639 4.616 3.960 0.028 0.000 0.289 203 G HA3 0.639 4.616 3.960 0.028 0.000 0.289 203 G C -3.221 171.670 174.900 -0.015 0.000 1.341 203 G CA -2.188 42.941 45.100 0.047 0.000 0.932 203 G HN 0.245 nan 8.290 nan 0.000 0.481 204 P HA 0.212 nan 4.420 nan 0.000 0.266 204 P C 0.559 177.749 177.300 -0.183 0.000 1.215 204 P CA 0.450 63.313 63.100 -0.395 0.000 0.763 204 P CB 1.219 32.166 31.700 -1.254 0.000 0.806 205 G N 1.926 110.834 108.800 0.179 0.000 3.215 205 G HA2 0.056 4.032 3.960 0.028 0.000 0.236 205 G HA3 0.056 4.032 3.960 0.028 0.000 0.236 205 G C -0.113 175.046 174.900 0.432 0.000 1.029 205 G CA 0.124 45.401 45.100 0.294 0.000 0.909 205 G HN 0.404 nan 8.290 nan 0.000 0.543 206 T N 1.424 116.279 114.554 0.501 0.000 2.779 206 T HA 0.482 4.848 4.350 0.028 0.000 0.280 206 T C 0.285 175.303 174.700 0.532 0.000 0.987 206 T CA 0.013 62.401 62.100 0.480 0.000 0.966 206 T CB 1.417 70.494 68.868 0.347 0.000 0.933 206 T HN 0.240 nan 8.240 nan 0.000 0.442 207 S N 2.363 118.282 115.700 0.365 0.000 3.667 207 S HA -0.109 4.377 4.470 0.028 0.000 0.405 207 S C -0.059 174.758 174.600 0.362 0.000 0.913 207 S CA -0.149 58.243 58.200 0.320 0.000 1.288 207 S CB -1.216 62.145 63.200 0.269 0.000 0.905 207 S HN 0.584 nan 8.310 nan 0.000 0.550 208 I N 1.951 122.666 120.570 0.241 0.000 2.307 208 I HA 0.335 4.522 4.170 0.028 0.000 0.289 208 I C 0.267 176.492 176.117 0.181 0.000 1.021 208 I CA -0.715 60.680 61.300 0.159 0.000 1.224 208 I CB 1.077 39.198 38.000 0.202 0.000 1.376 208 I HN 0.396 nan 8.210 nan 0.000 0.470 209 L N 6.685 127.954 121.223 0.076 0.000 2.360 209 L HA 0.465 4.821 4.340 0.028 0.000 0.276 209 L C 0.244 176.943 176.870 -0.285 0.000 1.121 209 L CA 1.077 55.910 54.840 -0.012 0.000 0.845 209 L CB 0.863 42.948 42.059 0.042 0.000 1.143 209 L HN 0.736 nan 8.230 nan 0.000 0.452 210 S N 1.645 116.986 115.700 -0.599 0.000 2.703 210 S HA 0.602 5.088 4.470 0.028 0.000 0.273 210 S C -0.759 173.341 174.600 -0.834 0.000 1.178 210 S CA -0.085 57.509 58.200 -1.009 0.000 0.838 210 S CB 0.770 63.213 63.200 -1.262 0.000 1.178 210 S HN 0.896 nan 8.310 nan 0.000 0.494 211 T N 0.431 114.581 114.554 -0.673 0.000 2.856 211 T HA 0.416 4.783 4.350 0.028 0.000 0.306 211 T C -0.372 174.360 174.700 0.054 0.000 1.062 211 T CA -0.243 61.593 62.100 -0.439 0.000 1.083 211 T CB 0.415 68.837 68.868 -0.744 0.000 0.984 211 T HN 0.553 nan 8.240 nan 0.000 0.542 212 W N 2.192 123.462 121.300 -0.050 0.000 3.040 212 W HA 0.508 5.187 4.660 0.032 0.000 0.344 212 W C -0.369 176.235 176.519 0.140 0.000 1.201 212 W CA -1.596 55.789 57.345 0.067 0.000 1.119 212 W CB 1.623 31.117 29.460 0.057 0.000 1.478 212 W HN 0.923 nan 8.180 nan 0.000 0.586 213 I N 0.543 121.003 120.570 -0.183 0.000 3.194 213 I HA 0.502 4.689 4.170 0.028 0.000 0.283 213 I C 1.152 177.349 176.117 0.134 0.000 1.199 213 I CA 0.830 62.104 61.300 -0.043 0.000 1.328 213 I CB 0.042 37.916 38.000 -0.209 0.000 1.404 213 I HN 0.754 nan 8.210 nan 0.000 0.618 214 G N 1.872 110.713 108.800 0.070 0.000 2.198 214 G HA2 -0.079 3.897 3.960 0.028 0.000 0.260 214 G HA3 -0.079 3.897 3.960 0.028 0.000 0.260 214 G C 0.962 175.863 174.900 0.001 0.000 1.025 214 G CA 0.455 45.586 45.100 0.052 0.000 0.769 214 G HN 2.211 nan 8.290 nan 0.000 0.507 215 G N -1.546 107.213 108.800 -0.068 0.000 2.283 215 G HA2 0.070 4.047 3.960 0.028 0.000 0.280 215 G HA3 0.070 4.047 3.960 0.028 0.000 0.280 215 G C 0.855 175.637 174.900 -0.197 0.000 1.029 215 G CA 1.681 46.543 45.100 -0.396 0.000 0.840 215 G HN 2.352 nan 8.290 nan 0.000 0.505 216 S N -1.506 114.275 115.700 0.134 0.000 2.788 216 S HA 0.935 5.422 4.470 0.028 0.000 0.291 216 S C 0.083 174.841 174.600 0.264 0.000 1.061 216 S CA 0.454 58.762 58.200 0.181 0.000 0.923 216 S CB 2.148 65.423 63.200 0.125 0.000 1.339 216 S HN 1.584 nan 8.310 nan 0.000 0.591 217 T N -2.033 112.584 114.554 0.105 0.000 2.864 217 T HA 0.849 5.216 4.350 0.028 0.000 0.299 217 T C -1.001 173.656 174.700 -0.071 0.000 1.166 217 T CA -0.881 61.195 62.100 -0.040 0.000 1.007 217 T CB 1.763 70.517 68.868 -0.189 0.000 1.219 217 T HN 0.844 nan 8.240 nan 0.000 0.506 218 R N -0.436 120.003 120.500 -0.102 0.000 2.709 218 R HA 0.614 4.971 4.340 0.028 0.000 0.270 218 R C -1.507 174.774 176.300 -0.030 0.000 1.038 218 R CA -0.649 55.357 56.100 -0.157 0.000 0.872 218 R CB 2.225 32.272 30.300 -0.421 0.000 1.259 218 R HN 0.751 nan 8.270 nan 0.000 0.473 219 S N 2.440 118.106 115.700 -0.057 0.000 2.438 219 S HA 0.656 5.142 4.470 0.028 0.000 0.293 219 S C -0.317 174.238 174.600 -0.075 0.000 1.141 219 S CA -0.618 57.596 58.200 0.022 0.000 1.080 219 S CB 0.040 63.259 63.200 0.031 0.000 0.978 219 S HN 0.417 nan 8.310 nan 0.000 0.479 220 I N 1.160 121.669 120.570 -0.103 0.000 3.239 220 I HA 0.799 4.985 4.170 0.028 0.000 0.314 220 I C -0.583 175.502 176.117 -0.053 0.000 1.126 220 I CA -0.912 60.281 61.300 -0.179 0.000 0.973 220 I CB 2.100 39.887 38.000 -0.356 0.000 1.252 220 I HN 0.386 nan 8.210 nan 0.000 0.463 221 S N -0.073 115.588 115.700 -0.065 0.000 2.599 221 S HA 0.992 5.478 4.470 0.028 0.000 0.294 221 S C -0.344 174.165 174.600 -0.152 0.000 1.094 221 S CA -0.273 57.934 58.200 0.012 0.000 0.931 221 S CB 1.776 65.013 63.200 0.061 0.000 1.093 221 S HN 1.355 nan 8.310 nan 0.000 0.488 222 G N 0.238 109.043 108.800 0.008 0.000 2.350 222 G HA2 0.258 4.234 3.960 0.028 0.000 0.305 222 G HA3 0.258 4.234 3.960 0.028 0.000 0.305 222 G C 0.275 175.368 174.900 0.321 0.000 1.479 222 G CA -0.028 45.033 45.100 -0.066 0.000 0.949 222 G HN 0.779 nan 8.290 nan 0.000 0.651 223 T N -1.853 112.914 114.554 0.355 0.000 3.051 223 T HA 0.017 4.383 4.350 0.028 0.000 0.269 223 T C 2.187 176.989 174.700 0.169 0.000 1.127 223 T CA 2.124 64.374 62.100 0.250 0.000 1.107 223 T CB -0.001 68.970 68.868 0.172 0.000 0.898 223 T HN 0.483 nan 8.240 nan 0.000 0.517 224 S N 0.681 116.479 115.700 0.163 0.000 2.481 224 S HA 0.175 4.662 4.470 0.028 0.000 0.231 224 S C 1.617 176.290 174.600 0.123 0.000 0.996 224 S CA 0.603 58.900 58.200 0.162 0.000 0.942 224 S CB -0.315 63.044 63.200 0.264 0.000 0.768 224 S HN 0.354 nan 8.310 nan 0.000 0.520 225 M N 0.512 120.203 119.600 0.152 0.000 2.466 225 M HA 0.331 4.828 4.480 0.028 0.000 0.265 225 M C 2.096 178.563 176.300 0.279 0.000 1.122 225 M CA 0.502 55.911 55.300 0.181 0.000 1.157 225 M CB -0.622 32.103 32.600 0.209 0.000 1.352 225 M HN 0.257 nan 8.290 nan 0.000 0.464 226 A N -0.533 122.435 122.820 0.247 0.000 1.898 226 A HA -0.125 4.212 4.320 0.028 0.000 0.216 226 A C 2.211 179.916 177.584 0.202 0.000 1.181 226 A CA 2.196 54.367 52.037 0.224 0.000 0.620 226 A CB -1.254 17.833 19.000 0.145 0.000 0.819 226 A HN 0.432 nan 8.150 nan 0.000 0.442 227 T N 1.029 115.664 114.554 0.136 0.000 2.624 227 T HA -0.125 4.242 4.350 0.028 0.000 0.268 227 T C -0.303 174.442 174.700 0.075 0.000 1.041 227 T CA 1.973 64.129 62.100 0.093 0.000 1.159 227 T CB -1.293 67.624 68.868 0.082 0.000 0.863 227 T HN 0.513 nan 8.240 nan 0.000 0.434 228 P HA -0.076 nan 4.420 nan 0.000 0.230 228 P C 1.049 178.286 177.300 -0.106 0.000 1.158 228 P CA 1.124 64.199 63.100 -0.042 0.000 0.769 228 P CB -0.175 31.467 31.700 -0.096 0.000 0.807 229 H N -0.505 118.541 119.070 -0.040 0.000 2.363 229 H HA -0.000 4.572 4.556 0.026 0.000 0.301 229 H C 2.000 177.314 175.328 -0.024 0.000 1.074 229 H CA 1.128 57.134 56.048 -0.069 0.000 1.354 229 H CB -0.388 29.321 29.762 -0.088 0.000 1.397 229 H HN -0.004 nan 8.280 nan 0.000 0.516 230 V N 1.112 121.108 119.914 0.136 0.000 2.379 230 V HA -0.168 3.969 4.120 0.028 0.000 0.245 230 V C 2.836 178.980 176.094 0.083 0.000 1.044 230 V CA 1.286 63.650 62.300 0.106 0.000 1.036 230 V CB -0.893 30.986 31.823 0.094 0.000 0.664 230 V HN 0.413 nan 8.190 nan 0.000 0.453 231 A N 0.826 123.683 122.820 0.061 0.000 1.883 231 A HA -0.166 4.170 4.320 0.028 0.000 0.217 231 A C 2.429 180.039 177.584 0.042 0.000 1.186 231 A CA 2.214 54.282 52.037 0.051 0.000 0.624 231 A CB -1.362 17.662 19.000 0.040 0.000 0.822 231 A HN 0.527 nan 8.150 nan 0.000 0.444 232 G N -0.530 108.274 108.800 0.007 0.000 2.422 232 G HA2 -0.132 3.845 3.960 0.028 0.000 0.218 232 G HA3 -0.132 3.845 3.960 0.028 0.000 0.218 232 G C 1.480 176.417 174.900 0.061 0.000 1.146 232 G CA 1.216 46.315 45.100 -0.002 0.000 0.769 232 G HN 0.493 nan 8.290 nan 0.000 0.547 233 L N 1.352 122.621 121.223 0.075 0.000 2.056 233 L HA 0.198 4.554 4.340 0.028 0.000 0.207 233 L C 3.053 180.047 176.870 0.207 0.000 1.078 233 L CA 2.035 56.958 54.840 0.139 0.000 0.749 233 L CB -0.793 41.343 42.059 0.128 0.000 0.901 233 L HN 0.229 nan 8.230 nan 0.000 0.433 234 A N -0.300 122.609 122.820 0.148 0.000 1.883 234 A HA -0.173 4.164 4.320 0.028 0.000 0.217 234 A C 2.481 180.128 177.584 0.105 0.000 1.186 234 A CA 2.117 54.230 52.037 0.127 0.000 0.624 234 A CB -1.308 17.752 19.000 0.099 0.000 0.822 234 A HN 0.582 nan 8.150 nan 0.000 0.444 235 A N -1.439 121.440 122.820 0.099 0.000 1.908 235 A HA -0.176 4.160 4.320 0.028 0.000 0.218 235 A C 2.179 179.817 177.584 0.089 0.000 1.181 235 A CA 1.825 53.907 52.037 0.075 0.000 0.627 235 A CB -0.891 18.144 19.000 0.058 0.000 0.818 235 A HN 0.878 nan 8.150 nan 0.000 0.445 236 Y N 0.069 120.372 120.300 0.005 0.000 2.242 236 Y HA -0.071 4.498 4.550 0.031 0.000 0.291 236 Y C 1.829 177.735 175.900 0.009 0.000 1.137 236 Y CA 1.762 59.866 58.100 0.006 0.000 1.181 236 Y CB -0.162 38.312 38.460 0.023 0.000 0.989 236 Y HN 0.200 nan 8.280 nan 0.000 0.527 237 L N -0.652 120.595 121.223 0.040 0.000 2.179 237 L HA -0.141 4.216 4.340 0.028 0.000 0.208 237 L C 2.364 179.141 176.870 -0.155 0.000 1.096 237 L CA 0.926 55.722 54.840 -0.073 0.000 0.779 237 L CB -0.309 41.794 42.059 0.073 0.000 0.922 237 L HN 0.311 nan 8.230 nan 0.000 0.443 238 M N -0.616 118.929 119.600 -0.091 0.000 2.132 238 M HA -0.152 4.345 4.480 0.028 0.000 0.263 238 M C 2.378 178.618 176.300 -0.101 0.000 1.065 238 M CA 2.188 57.434 55.300 -0.090 0.000 1.122 238 M CB -0.585 31.992 32.600 -0.037 0.000 1.365 238 M HN 0.359 nan 8.290 nan 0.000 0.411 239 T N -0.978 113.510 114.554 -0.111 0.000 2.962 239 T HA -0.028 4.339 4.350 0.028 0.000 0.270 239 T C 1.610 176.219 174.700 -0.152 0.000 1.088 239 T CA 0.761 62.793 62.100 -0.112 0.000 1.127 239 T CB -0.495 68.312 68.868 -0.101 0.000 0.883 239 T HN 0.360 nan 8.240 nan 0.000 0.493 240 L N 0.712 121.799 121.223 -0.226 0.000 2.610 240 L HA 0.253 4.609 4.340 0.028 0.000 0.232 240 L C 2.164 178.949 176.870 -0.142 0.000 1.149 240 L CA 0.637 55.349 54.840 -0.213 0.000 0.872 240 L CB -0.749 41.130 42.059 -0.301 0.000 0.992 240 L HN 0.660 nan 8.230 nan 0.000 0.447 241 G N -0.111 108.610 108.800 -0.132 0.000 2.162 241 G HA2 -0.297 3.680 3.960 0.028 0.000 0.260 241 G HA3 -0.297 3.680 3.960 0.028 0.000 0.260 241 G C 1.085 175.901 174.900 -0.139 0.000 0.976 241 G CA 0.371 45.406 45.100 -0.109 0.000 0.655 241 G HN 0.302 nan 8.290 nan 0.000 0.533 242 K N -0.539 119.740 120.400 -0.202 0.000 2.296 242 K HA 0.122 4.458 4.320 0.028 0.000 0.200 242 K C 1.167 177.484 176.600 -0.471 0.000 1.048 242 K CA 1.410 57.512 56.287 -0.309 0.000 0.966 242 K CB 0.231 32.510 32.500 -0.370 0.000 0.754 242 K HN 0.503 nan 8.250 nan 0.000 0.466 243 T N -0.495 113.843 114.554 -0.359 0.000 2.661 243 T HA 0.223 4.589 4.350 0.028 0.000 0.305 243 T C -1.490 173.121 174.700 -0.148 0.000 1.441 243 T CA -0.567 61.347 62.100 -0.310 0.000 0.999 243 T CB 1.631 70.213 68.868 -0.478 0.000 1.650 243 T HN 0.222 nan 8.240 nan 0.000 0.489 244 T N -1.011 113.493 114.554 -0.084 0.000 2.864 244 T HA 0.755 5.122 4.350 0.028 0.000 0.289 244 T C 1.535 176.229 174.700 -0.010 0.000 1.082 244 T CA 0.013 62.090 62.100 -0.039 0.000 1.009 244 T CB 1.035 69.887 68.868 -0.026 0.000 1.234 244 T HN 0.883 nan 8.240 nan 0.000 0.526 245 A N 0.629 123.451 122.820 0.003 0.000 1.917 245 A HA 0.142 4.479 4.320 0.028 0.000 0.219 245 A C 2.505 180.102 177.584 0.021 0.000 1.182 245 A CA 2.289 54.337 52.037 0.018 0.000 0.633 245 A CB -1.543 17.468 19.000 0.018 0.000 0.819 245 A HN 1.380 nan 8.150 nan 0.000 0.448 246 A N -0.509 122.320 122.820 0.014 0.000 2.014 246 A HA 0.076 4.413 4.320 0.028 0.000 0.218 246 A C 2.102 179.704 177.584 0.030 0.000 1.163 246 A CA 1.933 53.981 52.037 0.018 0.000 0.652 246 A CB -0.410 18.597 19.000 0.012 0.000 0.808 246 A HN 1.002 nan 8.150 nan 0.000 0.449 247 S N -1.928 113.792 115.700 0.033 0.000 2.666 247 S HA 0.533 5.020 4.470 0.028 0.000 0.239 247 S C 1.607 176.264 174.600 0.094 0.000 1.031 247 S CA 0.528 58.763 58.200 0.059 0.000 1.015 247 S CB 0.199 63.432 63.200 0.055 0.000 0.981 247 S HN 0.651 nan 8.310 nan 0.000 0.547 248 A N 1.334 124.199 122.820 0.075 0.000 1.883 248 A HA -0.121 4.216 4.320 0.028 0.000 0.217 248 A C 2.391 180.074 177.584 0.165 0.000 1.186 248 A CA 1.588 53.691 52.037 0.110 0.000 0.624 248 A CB -1.511 17.532 19.000 0.073 0.000 0.822 248 A HN 0.684 nan 8.150 nan 0.000 0.444 249 c N -0.863 117.807 118.600 0.116 0.000 2.413 249 c HA -0.122 4.464 4.570 0.028 0.000 0.277 249 c C 2.776 176.933 174.090 0.111 0.000 1.228 249 c CA 1.613 58.004 56.329 0.105 0.000 1.731 249 c CB -1.352 41.202 42.510 0.073 0.000 2.042 249 c HN 0.683 nan 8.230 nan 0.000 0.468 250 R N -1.394 119.171 120.500 0.108 0.000 2.096 250 R HA -0.212 4.145 4.340 0.028 0.000 0.240 250 R C 2.264 178.645 176.300 0.134 0.000 1.139 250 R CA 2.603 58.766 56.100 0.105 0.000 0.952 250 R CB -0.806 29.553 30.300 0.099 0.000 0.854 250 R HN 0.805 nan 8.270 nan 0.000 0.436 251 Y N 0.649 120.978 120.300 0.049 0.000 2.181 251 Y HA -0.171 4.395 4.550 0.027 0.000 0.288 251 Y C 1.897 177.838 175.900 0.068 0.000 1.146 251 Y CA 1.680 59.812 58.100 0.054 0.000 1.164 251 Y CB -0.135 38.355 38.460 0.049 0.000 0.982 251 Y HN 0.035 nan 8.280 nan 0.000 0.515 252 I N 0.071 120.753 120.570 0.187 0.000 2.226 252 I HA -0.349 3.838 4.170 0.028 0.000 0.245 252 I C 2.640 178.781 176.117 0.041 0.000 1.100 252 I CA 1.299 62.667 61.300 0.114 0.000 1.374 252 I CB -0.655 37.447 38.000 0.170 0.000 1.057 252 I HN 0.370 nan 8.210 nan 0.000 0.413 253 A N 0.323 123.173 122.820 0.050 0.000 1.898 253 A HA -0.218 4.119 4.320 0.028 0.000 0.216 253 A C 1.916 179.504 177.584 0.006 0.000 1.181 253 A CA 1.887 53.950 52.037 0.044 0.000 0.620 253 A CB -0.542 18.489 19.000 0.052 0.000 0.819 253 A HN 0.327 nan 8.150 nan 0.000 0.442 254 D N -0.212 120.164 120.400 -0.039 0.000 2.149 254 D HA -0.109 4.548 4.640 0.028 0.000 0.198 254 D C 1.907 178.143 176.300 -0.107 0.000 0.990 254 D CA 2.010 55.967 54.000 -0.073 0.000 0.839 254 D CB -0.438 40.295 40.800 -0.111 0.000 0.948 254 D HN 0.619 nan 8.370 nan 0.000 0.460 255 T N -2.373 112.070 114.554 -0.184 0.000 3.105 255 T HA 0.537 4.904 4.350 0.028 0.000 0.253 255 T C 0.754 175.503 174.700 0.082 0.000 1.047 255 T CA -0.211 61.810 62.100 -0.132 0.000 0.944 255 T CB 0.183 68.831 68.868 -0.365 0.000 1.016 255 T HN 0.087 nan 8.240 nan 0.000 0.544 256 A N 1.825 124.698 122.820 0.087 0.000 2.386 256 A HA 0.406 4.742 4.320 0.028 0.000 0.246 256 A C 0.214 177.880 177.584 0.137 0.000 1.089 256 A CA -0.567 51.566 52.037 0.159 0.000 0.790 256 A CB -0.284 18.784 19.000 0.113 0.000 1.042 256 A HN 0.614 nan 8.150 nan 0.000 0.497 257 N N 0.521 119.269 118.700 0.080 0.000 2.497 257 N HA 0.292 5.049 4.740 0.028 0.000 0.268 257 N C -0.654 174.857 175.510 0.002 0.000 1.171 257 N CA 0.333 53.360 53.050 -0.037 0.000 0.948 257 N CB 0.564 38.976 38.487 -0.125 0.000 1.069 257 N HN 0.522 nan 8.380 nan 0.000 0.460 258 K N 0.948 121.343 120.400 -0.008 0.000 2.270 258 K HA 0.428 4.765 4.320 0.028 0.000 0.255 258 K C 0.574 177.164 176.600 -0.016 0.000 0.936 258 K CA -0.919 55.368 56.287 0.001 0.000 0.809 258 K CB 1.953 34.457 32.500 0.008 0.000 1.131 258 K HN 0.664 nan 8.250 nan 0.000 0.427 259 G N 2.179 110.967 108.800 -0.021 0.000 2.187 259 G HA2 -0.253 3.723 3.960 0.028 0.000 0.261 259 G HA3 -0.253 3.723 3.960 0.028 0.000 0.261 259 G C 0.073 174.948 174.900 -0.042 0.000 1.000 259 G CA 0.512 45.593 45.100 -0.031 0.000 0.718 259 G HN 0.751 nan 8.290 nan 0.000 0.519 260 D N -0.426 119.944 120.400 -0.050 0.000 2.354 260 D HA 0.173 4.829 4.640 0.028 0.000 0.209 260 D C 1.572 177.828 176.300 -0.073 0.000 1.015 260 D CA 0.225 54.191 54.000 -0.055 0.000 0.867 260 D CB 0.331 41.100 40.800 -0.052 0.000 0.933 260 D HN 0.491 nan 8.370 nan 0.000 0.520 261 L N 0.846 122.002 121.223 -0.111 0.000 2.357 261 L HA 0.262 4.619 4.340 0.028 0.000 0.273 261 L C 0.924 177.708 176.870 -0.143 0.000 1.080 261 L CA -0.495 54.247 54.840 -0.162 0.000 0.803 261 L CB 1.465 43.339 42.059 -0.309 0.000 1.174 261 L HN -0.114 nan 8.230 nan 0.000 0.443 262 S N 0.569 116.190 115.700 -0.132 0.000 2.747 262 S HA 0.327 4.814 4.470 0.028 0.000 0.300 262 S C 0.404 174.926 174.600 -0.130 0.000 1.121 262 S CA -0.624 57.513 58.200 -0.106 0.000 0.995 262 S CB 1.336 64.491 63.200 -0.074 0.000 1.113 262 S HN 0.705 nan 8.310 nan 0.000 0.547 263 N N -0.282 118.358 118.700 -0.100 0.000 2.701 263 N HA -0.125 4.632 4.740 0.028 0.000 0.250 263 N C -0.827 174.607 175.510 -0.127 0.000 1.046 263 N CA 0.511 53.500 53.050 -0.101 0.000 0.733 263 N CB -1.418 37.016 38.487 -0.090 0.000 0.973 263 N HN 0.624 nan 8.380 nan 0.000 0.541 264 I N 1.114 121.602 120.570 -0.136 0.000 2.337 264 I HA 0.250 4.437 4.170 0.028 0.000 0.291 264 I C -1.483 174.589 176.117 -0.075 0.000 1.046 264 I CA -1.738 59.486 61.300 -0.127 0.000 1.324 264 I CB 0.311 38.219 38.000 -0.153 0.000 1.409 264 I HN -0.001 nan 8.210 nan 0.000 0.494 265 P HA 0.048 nan 4.420 nan 0.000 0.269 265 P C -0.172 177.143 177.300 0.025 0.000 1.209 265 P CA -0.357 62.685 63.100 -0.097 0.000 0.776 265 P CB 0.325 31.833 31.700 -0.320 0.000 0.876 266 F N 2.222 122.138 119.950 -0.056 0.000 2.548 266 F HA 0.180 4.724 4.527 0.027 0.000 0.403 266 F C 1.619 177.430 175.800 0.018 0.000 1.004 266 F CA 2.255 60.246 58.000 -0.015 0.000 1.177 266 F CB -0.446 38.545 39.000 -0.015 0.000 0.974 266 F HN 0.668 nan 8.300 nan 0.000 0.541 267 G N 2.815 111.350 108.800 -0.440 0.000 2.194 267 G HA2 -0.226 3.751 3.960 0.028 0.000 0.236 267 G HA3 -0.226 3.751 3.960 0.028 0.000 0.236 267 G C 0.274 175.135 174.900 -0.064 0.000 0.987 267 G CA 0.030 44.978 45.100 -0.254 0.000 0.635 267 G HN 0.828 nan 8.290 nan 0.000 0.520 268 T N 1.498 116.049 114.554 -0.004 0.000 2.875 268 T HA 0.581 4.947 4.350 0.028 0.000 0.284 268 T C 0.835 175.587 174.700 0.086 0.000 0.995 268 T CA 0.130 62.293 62.100 0.106 0.000 1.060 268 T CB 2.127 71.119 68.868 0.206 0.000 0.967 268 T HN 1.334 nan 8.240 nan 0.000 0.476 269 V N 1.797 121.795 119.914 0.140 0.000 2.843 269 V HA 0.273 4.409 4.120 0.028 0.000 0.305 269 V C 0.356 176.555 176.094 0.175 0.000 1.065 269 V CA -0.520 61.856 62.300 0.128 0.000 1.116 269 V CB 0.169 32.069 31.823 0.129 0.000 0.968 269 V HN 0.960 nan 8.190 nan 0.000 0.487 270 N N 3.600 122.342 118.700 0.071 0.000 3.044 270 N HA 0.576 5.333 4.740 0.028 0.000 0.254 270 N C -1.173 174.363 175.510 0.043 0.000 1.253 270 N CA -0.492 52.563 53.050 0.008 0.000 0.944 270 N CB 0.196 38.655 38.487 -0.047 0.000 1.217 270 N HN 0.782 nan 8.380 nan 0.000 0.498 271 L N 2.305 123.611 121.223 0.139 0.000 2.409 271 L HA 0.534 4.890 4.340 0.028 0.000 0.272 271 L C -1.262 175.728 176.870 0.200 0.000 0.980 271 L CA -1.020 53.904 54.840 0.141 0.000 0.826 271 L CB 2.022 44.163 42.059 0.137 0.000 1.268 271 L HN 0.245 nan 8.230 nan 0.000 0.407 272 L N 3.140 124.446 121.223 0.137 0.000 2.325 272 L HA 0.783 5.139 4.340 0.028 0.000 0.281 272 L C 0.234 177.202 176.870 0.165 0.000 1.004 272 L CA -0.194 54.739 54.840 0.155 0.000 0.823 272 L CB 1.612 43.725 42.059 0.091 0.000 1.236 272 L HN 0.700 nan 8.230 nan 0.000 0.415 273 A N 4.225 127.148 122.820 0.172 0.000 2.531 273 A HA 0.348 4.684 4.320 0.028 0.000 0.236 273 A C -1.193 176.547 177.584 0.259 0.000 1.062 273 A CA 0.475 52.623 52.037 0.184 0.000 0.760 273 A CB -0.210 18.878 19.000 0.146 0.000 0.995 273 A HN 0.821 nan 8.150 nan 0.000 0.501 274 Y N 1.427 121.786 120.300 0.098 0.000 2.480 274 Y HA 0.304 4.871 4.550 0.027 0.000 0.329 274 Y C 0.408 176.398 175.900 0.149 0.000 1.127 274 Y CA -1.009 57.159 58.100 0.113 0.000 1.037 274 Y CB 1.095 39.611 38.460 0.092 0.000 1.320 274 Y HN 0.818 nan 8.280 nan 0.000 0.446 275 N N 2.784 121.346 118.700 -0.230 0.000 2.353 275 N HA 0.001 4.758 4.740 0.028 0.000 0.185 275 N C -0.575 174.764 175.510 -0.286 0.000 1.098 275 N CA 0.415 53.389 53.050 -0.127 0.000 0.872 275 N CB -0.020 38.469 38.487 0.004 0.000 0.970 275 N HN 0.739 nan 8.380 nan 0.000 0.467 276 N N -0.033 118.008 118.700 -1.097 0.000 2.708 276 N HA -0.263 4.494 4.740 0.028 0.000 0.249 276 N C -1.237 174.203 175.510 -0.117 0.000 1.097 276 N CA 0.526 53.157 53.050 -0.698 0.000 0.710 276 N CB -1.313 37.004 38.487 -0.284 0.000 1.032 276 N HN 0.502 nan 8.380 nan 0.000 0.551 277 Y N 1.493 121.719 120.300 -0.123 0.000 2.436 277 Y HA 0.277 4.843 4.550 0.026 0.000 0.336 277 Y C 0.628 176.538 175.900 0.016 0.000 1.049 277 Y CA 0.242 58.359 58.100 0.027 0.000 1.294 277 Y CB 0.346 38.867 38.460 0.102 0.000 1.179 277 Y HN 0.230 nan 8.280 nan 0.000 0.520 278 Q N 5.681 125.152 119.800 -0.548 0.000 2.421 278 Q HA 0.728 5.085 4.340 0.028 0.000 0.242 278 Q C 0.049 175.495 176.000 -0.923 0.000 1.024 278 Q CA -0.282 55.216 55.803 -0.507 0.000 0.891 278 Q CB 0.244 nan 28.738 nan 0.000 1.222 278 Q HN 1.085 nan 8.270 nan 0.000 0.483 279 A N 0.000 122.343 122.820 -0.796 0.000 2.254 279 A HA 0.000 4.337 4.320 0.028 0.000 0.244 279 A CA 0.000 51.656 52.037 -0.636 0.000 0.836 279 A CB 0.000 18.756 19.000 -0.407 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486