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 1rhi_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPTTTLPGS GQFLTTDDRQ SPSALPSYEP TPRIHIPGKV RNLLEIIQVG DATA SEQUENCE TLIPMNNTGT NDNVTNYLIP LHADRQNEQI FGTKLYIGDG VFKTTLLGEI DATA SEQUENCE AQYYTHWSGS LRISLMYTGP ALSSAKIILA YTPPGTRGPE DKKEAMLGTH DATA SEQUENCE VVWDIGLQST IVMTIPWTSG VQFRYTDPDT YTSAGYLSCW YLTSLILPPQ DATA SEQUENCE TSGQVYLLSF ISACPDFKLR LMKDTQTISQ TDALTE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 L N 3.215 124.439 121.223 0.001 0.000 2.638 2 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 2 L C -1.433 175.438 176.870 0.002 0.000 1.147 2 L CA -1.164 53.677 54.840 0.001 0.000 0.941 2 L CB -0.116 41.944 42.059 0.002 0.000 1.251 2 L HN 0.194 nan 8.230 nan 0.000 0.479 3 P HA 0.243 nan 4.420 nan 0.000 0.267 3 P C -0.750 176.551 177.300 0.002 0.000 1.209 3 P CA -0.175 62.926 63.100 0.002 0.000 0.763 3 P CB 0.515 32.216 31.700 0.002 0.000 0.816 4 T N -0.796 113.760 114.554 0.002 0.000 2.864 4 T HA 0.729 5.079 4.350 -0.000 0.000 0.289 4 T C -0.617 174.084 174.700 0.003 0.000 1.082 4 T CA -0.715 61.386 62.100 0.003 0.000 1.009 4 T CB 1.592 70.462 68.868 0.003 0.000 1.234 4 T HN 0.225 nan 8.240 nan 0.000 0.526 5 T N 1.960 116.516 114.554 0.003 0.000 3.011 5 T HA 0.578 4.928 4.350 -0.000 0.000 0.303 5 T C -0.203 174.499 174.700 0.004 0.000 0.997 5 T CA -0.803 61.298 62.100 0.003 0.000 1.007 5 T CB 1.364 70.234 68.868 0.003 0.000 1.017 5 T HN 1.037 nan 8.240 nan 0.000 0.443 6 T N 2.282 116.838 114.554 0.004 0.000 2.897 6 T HA 0.720 5.070 4.350 -0.000 0.000 0.294 6 T C 0.196 174.899 174.700 0.005 0.000 1.004 6 T CA -0.779 61.324 62.100 0.005 0.000 1.106 6 T CB 0.389 69.260 68.868 0.006 0.000 0.949 6 T HN 0.353 nan 8.240 nan 0.000 0.520 7 L N 2.477 123.704 121.223 0.006 0.000 2.400 7 L HA 0.523 4.863 4.340 -0.000 0.000 0.264 7 L C -2.112 174.761 176.870 0.006 0.000 1.061 7 L CA -2.859 51.984 54.840 0.006 0.000 0.799 7 L CB 0.582 42.644 42.059 0.006 0.000 1.240 7 L HN 0.432 nan 8.230 nan 0.000 0.461 8 P HA 0.121 nan 4.420 nan 0.000 0.266 8 P C 0.541 177.845 177.300 0.007 0.000 1.195 8 P CA 0.737 63.840 63.100 0.005 0.000 0.768 8 P CB 0.690 32.392 31.700 0.003 0.000 0.838 9 G N 1.302 110.107 108.800 0.008 0.000 2.213 9 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 9 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 9 G C 0.352 175.263 174.900 0.018 0.000 0.991 9 G CA -0.121 44.986 45.100 0.011 0.000 0.629 9 G HN 0.573 nan 8.290 nan 0.000 0.517 10 S N 0.771 116.480 115.700 0.016 0.000 2.546 10 S HA 0.421 4.891 4.470 -0.000 0.000 0.290 10 S C 1.588 176.202 174.600 0.023 0.000 1.262 10 S CA 1.502 59.713 58.200 0.018 0.000 1.083 10 S CB 0.773 63.981 63.200 0.013 0.000 0.859 10 S HN 2.135 nan 8.310 nan 0.000 0.495 11 G N 2.385 111.203 108.800 0.031 0.000 2.175 11 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 11 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 11 G C 0.075 175.011 174.900 0.061 0.000 0.982 11 G CA 0.223 45.346 45.100 0.037 0.000 0.641 11 G HN 0.846 nan 8.290 nan 0.000 0.527 12 Q N -0.504 119.334 119.800 0.063 0.000 2.417 12 Q HA 0.569 4.909 4.340 -0.000 0.000 0.241 12 Q C -0.534 175.560 176.000 0.158 0.000 1.008 12 Q CA -0.525 55.327 55.803 0.082 0.000 0.901 12 Q CB 0.864 29.626 28.738 0.040 0.000 1.259 12 Q HN 0.722 nan 8.270 nan 0.000 0.489 13 F N 3.927 123.875 119.950 -0.004 0.000 2.434 13 F HA 0.355 4.882 4.527 -0.000 0.000 0.367 13 F C -1.973 173.824 175.800 -0.005 0.000 1.093 13 F CA -1.812 56.185 58.000 -0.004 0.000 1.085 13 F CB 0.811 39.808 39.000 -0.005 0.000 1.322 13 F HN 0.557 nan 8.300 nan 0.000 0.452 14 L N 6.976 128.097 121.223 -0.171 0.000 2.259 14 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 14 L C 1.362 178.020 176.870 -0.353 0.000 1.051 14 L CA 0.243 54.913 54.840 -0.283 0.000 0.824 14 L CB 0.740 42.739 42.059 -0.100 0.000 1.206 14 L HN 0.744 nan 8.230 nan 0.000 0.429 15 T N -0.628 113.568 114.554 -0.597 0.000 2.969 15 T HA -0.157 4.193 4.350 -0.000 0.000 0.271 15 T C 1.251 175.895 174.700 -0.094 0.000 1.127 15 T CA 1.814 63.699 62.100 -0.358 0.000 1.102 15 T CB -0.415 68.268 68.868 -0.309 0.000 0.855 15 T HN 0.639 nan 8.240 nan 0.000 0.536 16 T N 0.771 115.269 114.554 -0.093 0.000 3.069 16 T HA 0.174 4.524 4.350 -0.000 0.000 0.252 16 T C 0.328 175.023 174.700 -0.007 0.000 1.053 16 T CA -0.422 61.655 62.100 -0.039 0.000 0.964 16 T CB -0.131 68.707 68.868 -0.050 0.000 1.005 16 T HN 0.432 nan 8.240 nan 0.000 0.532 17 D N 1.846 122.251 120.400 0.008 0.000 2.371 17 D HA 0.183 4.823 4.640 -0.000 0.000 0.242 17 D C -0.499 175.824 176.300 0.039 0.000 1.218 17 D CA -0.103 53.913 54.000 0.027 0.000 0.945 17 D CB 1.010 41.837 40.800 0.044 0.000 1.137 17 D HN 0.065 nan 8.370 nan 0.000 0.464 18 D N 0.703 121.122 120.400 0.032 0.000 2.336 18 D HA 0.247 4.887 4.640 -0.000 0.000 0.248 18 D C -0.941 175.374 176.300 0.026 0.000 1.326 18 D CA -0.628 53.390 54.000 0.030 0.000 0.973 18 D CB 0.296 41.109 40.800 0.022 0.000 1.255 18 D HN 0.104 nan 8.370 nan 0.000 0.558 19 R N 1.845 122.363 120.500 0.029 0.000 2.905 19 R HA 0.517 4.857 4.340 -0.000 0.000 0.260 19 R C -0.068 176.242 176.300 0.017 0.000 1.086 19 R CA -0.795 55.318 56.100 0.022 0.000 0.978 19 R CB 0.308 30.623 30.300 0.025 0.000 1.215 19 R HN 0.394 nan 8.270 nan 0.000 0.480 20 Q N 0.608 120.415 119.800 0.012 0.000 2.312 20 Q HA 0.499 4.839 4.340 -0.000 0.000 0.236 20 Q C -0.477 175.525 176.000 0.004 0.000 0.965 20 Q CA -0.246 55.562 55.803 0.008 0.000 0.894 20 Q CB 1.325 30.067 28.738 0.007 0.000 1.225 20 Q HN 0.643 nan 8.270 nan 0.000 0.478 21 S N 0.420 116.119 115.700 -0.001 0.000 2.579 21 S HA 0.580 5.050 4.470 -0.000 0.000 0.272 21 S C -2.575 172.020 174.600 -0.009 0.000 1.141 21 S CA -1.311 56.884 58.200 -0.008 0.000 0.843 21 S CB 0.915 64.105 63.200 -0.016 0.000 1.122 21 S HN 0.552 nan 8.310 nan 0.000 0.468 22 P HA 0.312 nan 4.420 nan 0.000 0.271 22 P C -0.595 176.697 177.300 -0.014 0.000 1.218 22 P CA -0.197 62.897 63.100 -0.010 0.000 0.780 22 P CB 0.852 32.545 31.700 -0.012 0.000 0.901 23 S N 0.797 116.491 115.700 -0.009 0.000 2.499 23 S HA 0.383 4.853 4.470 -0.000 0.000 0.275 23 S C 1.337 175.926 174.600 -0.019 0.000 1.257 23 S CA -0.105 58.087 58.200 -0.014 0.000 1.050 23 S CB 0.306 63.507 63.200 0.000 0.000 0.937 23 S HN 0.532 nan 8.310 nan 0.000 0.490 24 A N 5.218 128.018 122.820 -0.034 0.000 2.066 24 A HA 0.259 4.579 4.320 -0.000 0.000 0.218 24 A C 0.714 178.277 177.584 -0.034 0.000 1.157 24 A CA 0.688 52.703 52.037 -0.037 0.000 0.670 24 A CB -0.261 18.710 19.000 -0.049 0.000 0.804 24 A HN 0.782 nan 8.150 nan 0.000 0.453 25 L N 1.814 123.012 121.223 -0.041 0.000 2.435 25 L HA 0.301 4.641 4.340 -0.000 0.000 0.253 25 L C -2.611 174.284 176.870 0.042 0.000 1.087 25 L CA -1.736 53.092 54.840 -0.021 0.000 0.950 25 L CB 0.930 42.915 42.059 -0.124 0.000 1.304 25 L HN 0.088 nan 8.230 nan 0.000 0.453 26 P HA 0.173 nan 4.420 nan 0.000 0.275 26 P C 0.382 177.729 177.300 0.077 0.000 1.227 26 P CA 0.154 63.285 63.100 0.051 0.000 0.781 26 P CB 1.812 33.529 31.700 0.029 0.000 0.906 27 S N -1.189 114.557 115.700 0.075 0.000 2.857 27 S HA -0.232 4.238 4.470 -0.000 0.000 0.268 27 S C 0.209 174.856 174.600 0.078 0.000 1.297 27 S CA 0.669 58.907 58.200 0.062 0.000 1.280 27 S CB -2.513 60.710 63.200 0.039 0.000 1.562 27 S HN 0.733 nan 8.310 nan 0.000 0.661 28 Y N 3.095 123.394 120.300 -0.002 0.000 2.425 28 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 28 Y C 0.368 176.267 175.900 -0.001 0.000 1.157 28 Y CA 0.067 58.166 58.100 -0.002 0.000 1.372 28 Y CB 0.490 38.949 38.460 -0.003 0.000 1.253 28 Y HN 0.200 nan 8.280 nan 0.000 0.536 29 E N 8.183 127.971 120.200 -0.686 0.000 2.073 29 E HA 0.273 4.623 4.350 -0.000 0.000 0.269 29 E C -2.408 173.892 176.600 -0.501 0.000 0.917 29 E CA -2.073 54.072 56.400 -0.426 0.000 0.757 29 E CB 0.713 30.246 29.700 -0.279 0.000 1.111 29 E HN 0.549 nan 8.360 nan 0.000 0.410 30 P HA 0.002 nan 4.420 nan 0.000 0.269 30 P C -0.469 176.830 177.300 -0.002 0.000 1.215 30 P CA -0.188 62.961 63.100 0.082 0.000 0.780 30 P CB 0.535 32.323 31.700 0.147 0.000 0.898 31 T N 3.636 118.209 114.554 0.032 0.000 2.946 31 T HA 0.139 4.489 4.350 -0.000 0.000 0.311 31 T C -1.919 172.787 174.700 0.010 0.000 1.063 31 T CA -0.470 61.636 62.100 0.009 0.000 1.139 31 T CB -0.681 68.203 68.868 0.026 0.000 0.994 31 T HN 0.340 nan 8.240 nan 0.000 0.547 32 P HA 0.216 nan 4.420 nan 0.000 0.271 32 P C -0.137 177.171 177.300 0.013 0.000 1.218 32 P CA -0.410 62.694 63.100 0.005 0.000 0.780 32 P CB 0.499 32.200 31.700 0.001 0.000 0.901 33 R N 2.283 122.793 120.500 0.017 0.000 2.438 33 R HA 0.463 4.803 4.340 -0.000 0.000 0.287 33 R C 0.461 176.777 176.300 0.027 0.000 1.077 33 R CA -0.531 55.581 56.100 0.020 0.000 1.034 33 R CB 0.184 30.497 30.300 0.023 0.000 0.993 33 R HN 0.533 nan 8.270 nan 0.000 0.459 34 I N -1.896 118.690 120.570 0.026 0.000 2.750 34 I HA 0.372 4.542 4.170 -0.000 0.000 0.308 34 I C -0.130 176.021 176.117 0.057 0.000 1.016 34 I CA -1.258 60.069 61.300 0.044 0.000 1.098 34 I CB 1.584 39.603 38.000 0.031 0.000 1.279 34 I HN 0.515 nan 8.210 nan 0.000 0.454 35 H N 4.797 123.868 119.070 0.002 0.000 2.803 35 H HA 0.532 5.088 4.556 -0.000 0.000 0.330 35 H C -1.079 174.250 175.328 0.002 0.000 1.057 35 H CA 0.213 56.262 56.048 0.002 0.000 1.458 35 H CB 0.549 30.312 29.762 0.001 0.000 1.470 35 H HN 0.557 nan 8.280 nan 0.000 0.560 36 I N 7.883 128.034 120.570 -0.698 0.000 2.497 36 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 36 I C -2.197 173.577 176.117 -0.571 0.000 1.060 36 I CA -2.148 58.864 61.300 -0.479 0.000 1.071 36 I CB 1.827 39.698 38.000 -0.215 0.000 1.216 36 I HN 0.572 nan 8.210 nan 0.000 0.442 37 P HA 0.199 nan 4.420 nan 0.000 0.269 37 P C 0.604 177.842 177.300 -0.102 0.000 1.215 37 P CA 0.379 63.379 63.100 -0.166 0.000 0.780 37 P CB 0.663 32.350 31.700 -0.022 0.000 0.898 38 G N 0.142 108.913 108.800 -0.049 0.000 2.325 38 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 38 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 38 G C -0.081 174.799 174.900 -0.033 0.000 1.108 38 G CA -0.140 44.942 45.100 -0.030 0.000 0.881 38 G HN 0.735 nan 8.290 nan 0.000 0.494 39 K N 0.276 120.659 120.400 -0.029 0.000 2.339 39 K HA 0.529 4.849 4.320 -0.000 0.000 0.286 39 K C 0.430 177.025 176.600 -0.009 0.000 1.050 39 K CA -0.377 55.897 56.287 -0.022 0.000 0.956 39 K CB 0.841 33.333 32.500 -0.013 0.000 0.990 39 K HN 0.153 nan 8.250 nan 0.000 0.475 40 V N 6.329 126.237 119.914 -0.009 0.000 2.370 40 V HA 0.309 4.429 4.120 -0.000 0.000 0.283 40 V C 0.690 176.784 176.094 -0.001 0.000 1.023 40 V CA -0.576 61.722 62.300 -0.004 0.000 0.857 40 V CB 1.364 33.184 31.823 -0.005 0.000 0.985 40 V HN 0.837 nan 8.190 nan 0.000 0.443 41 R N 2.265 122.766 120.500 0.002 0.000 2.221 41 R HA 0.276 4.616 4.340 -0.000 0.000 0.195 41 R C 0.705 177.009 176.300 0.007 0.000 0.956 41 R CA 0.301 56.404 56.100 0.005 0.000 1.064 41 R CB 0.366 30.669 30.300 0.006 0.000 1.049 41 R HN 0.684 nan 8.270 nan 0.000 0.534 42 N N -0.321 118.383 118.700 0.007 0.000 2.277 42 N HA 0.157 4.897 4.740 -0.000 0.000 0.286 42 N C 0.135 175.650 175.510 0.009 0.000 1.140 42 N CA -0.264 52.791 53.050 0.008 0.000 0.799 42 N CB 1.860 40.349 38.487 0.004 0.000 1.596 42 N HN -0.096 nan 8.380 nan 0.000 0.473 43 L N 2.045 123.276 121.223 0.013 0.000 2.275 43 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 43 L C 1.907 178.785 176.870 0.014 0.000 1.119 43 L CA 0.760 55.613 54.840 0.022 0.000 0.790 43 L CB -0.039 42.050 42.059 0.050 0.000 0.919 43 L HN 0.505 nan 8.230 nan 0.000 0.443 44 L N -0.611 120.616 121.223 0.005 0.000 2.551 44 L HA -0.125 4.215 4.340 -0.000 0.000 0.228 44 L C 2.211 179.084 176.870 0.005 0.000 1.153 44 L CA 0.643 55.493 54.840 0.018 0.000 0.851 44 L CB -0.267 41.808 42.059 0.027 0.000 0.959 44 L HN 0.303 nan 8.230 nan 0.000 0.451 45 E N 0.582 120.783 120.200 0.001 0.000 2.112 45 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 45 E C 2.156 178.749 176.600 -0.011 0.000 0.979 45 E CA 1.163 57.561 56.400 -0.004 0.000 0.814 45 E CB 0.103 29.802 29.700 -0.001 0.000 0.762 45 E HN 0.631 nan 8.360 nan 0.000 0.460 46 I N -0.849 119.717 120.570 -0.007 0.000 3.228 46 I HA 0.048 4.218 4.170 -0.000 0.000 0.279 46 I C 2.155 178.259 176.117 -0.023 0.000 1.221 46 I CA 0.366 61.660 61.300 -0.009 0.000 1.458 46 I CB -0.316 37.686 38.000 0.003 0.000 1.105 46 I HN -0.009 nan 8.210 nan 0.000 0.445 47 I N -1.003 119.546 120.570 -0.036 0.000 3.444 47 I HA 0.006 4.176 4.170 -0.000 0.000 0.287 47 I C 1.785 177.825 176.117 -0.128 0.000 1.302 47 I CA 0.651 61.901 61.300 -0.083 0.000 1.368 47 I CB -0.513 37.421 38.000 -0.111 0.000 1.048 47 I HN 0.247 nan 8.210 nan 0.000 0.487 48 Q N 1.198 120.945 119.800 -0.089 0.000 2.425 48 Q HA 0.197 4.537 4.340 -0.000 0.000 0.204 48 Q C 0.384 176.341 176.000 -0.070 0.000 0.933 48 Q CA 0.199 55.948 55.803 -0.090 0.000 0.939 48 Q CB 0.715 29.417 28.738 -0.060 0.000 1.044 48 Q HN 0.425 nan 8.270 nan 0.000 0.513 49 V N 1.279 121.162 119.914 -0.052 0.000 2.461 49 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 49 V C 0.600 176.684 176.094 -0.018 0.000 1.047 49 V CA -0.471 61.810 62.300 -0.033 0.000 0.955 49 V CB 1.108 32.921 31.823 -0.017 0.000 0.988 49 V HN 0.167 nan 8.190 nan 0.000 0.471 50 G N 3.682 112.482 108.800 0.000 0.000 2.415 50 G HA2 0.558 4.518 3.960 -0.000 0.000 0.269 50 G HA3 0.558 4.518 3.960 -0.000 0.000 0.269 50 G C 0.010 175.006 174.900 0.161 0.000 1.209 50 G CA -0.004 45.140 45.100 0.074 0.000 0.835 50 G HN 0.808 nan 8.290 nan 0.000 0.534 51 T N -0.242 114.399 114.554 0.146 0.000 2.916 51 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 51 T C 0.093 174.782 174.700 -0.019 0.000 1.055 51 T CA -0.925 61.219 62.100 0.072 0.000 1.009 51 T CB 1.407 70.282 68.868 0.012 0.000 1.118 51 T HN 0.349 nan 8.240 nan 0.000 0.497 52 L N 1.474 122.560 121.223 -0.228 0.000 2.456 52 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 52 L C 0.010 176.818 176.870 -0.104 0.000 1.189 52 L CA -0.514 54.092 54.840 -0.389 0.000 0.846 52 L CB 0.125 41.802 42.059 -0.636 0.000 1.111 52 L HN 0.540 nan 8.230 nan 0.000 0.475 53 I N 4.539 125.067 120.570 -0.071 0.000 2.359 53 I HA 0.243 4.413 4.170 -0.000 0.000 0.294 53 I C -1.903 174.218 176.117 0.007 0.000 0.987 53 I CA -1.786 59.492 61.300 -0.036 0.000 1.225 53 I CB 1.656 39.566 38.000 -0.150 0.000 1.366 53 I HN 0.388 nan 8.210 nan 0.000 0.466 54 P HA 0.110 nan 4.420 nan 0.000 0.231 54 P C 0.421 177.522 177.300 -0.333 0.000 1.811 54 P CA -0.190 62.681 63.100 -0.382 0.000 1.051 54 P CB 0.686 32.061 31.700 -0.542 0.000 1.951 55 M N 1.989 121.411 119.600 -0.298 0.000 2.319 55 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 55 M C 0.918 177.069 176.300 -0.248 0.000 1.068 55 M CA 1.173 56.270 55.300 -0.339 0.000 1.118 55 M CB -0.447 31.876 32.600 -0.461 0.000 1.395 55 M HN -0.101 nan 8.290 nan 0.000 0.435 56 N N 1.016 119.589 118.700 -0.213 0.000 3.303 56 N HA 0.034 4.774 4.740 -0.000 0.000 0.304 56 N C 0.151 175.560 175.510 -0.169 0.000 1.302 56 N CA 0.071 53.031 53.050 -0.150 0.000 1.213 56 N CB -0.660 37.753 38.487 -0.123 0.000 1.481 56 N HN 0.255 nan 8.380 nan 0.000 0.546 57 N N -0.411 118.190 118.700 -0.166 0.000 2.513 57 N HA -0.108 4.632 4.740 -0.000 0.000 0.187 57 N C -0.034 175.411 175.510 -0.109 0.000 1.056 57 N CA 0.463 53.421 53.050 -0.154 0.000 0.907 57 N CB -0.216 38.192 38.487 -0.133 0.000 0.954 57 N HN 0.518 nan 8.380 nan 0.000 0.445 58 T N -1.538 112.965 114.554 -0.085 0.000 2.888 58 T HA 0.498 4.848 4.350 -0.000 0.000 0.301 58 T C 0.728 175.391 174.700 -0.063 0.000 1.001 58 T CA 0.144 62.211 62.100 -0.056 0.000 1.147 58 T CB 1.262 70.111 68.868 -0.031 0.000 0.931 58 T HN 0.334 nan 8.240 nan 0.000 0.541 59 G N 1.370 110.140 108.800 -0.050 0.000 2.325 59 G HA2 0.221 4.181 3.960 -0.000 0.000 0.285 59 G HA3 0.221 4.181 3.960 -0.000 0.000 0.285 59 G C 0.085 174.958 174.900 -0.045 0.000 1.303 59 G CA 0.065 45.136 45.100 -0.048 0.000 0.970 59 G HN 0.859 nan 8.290 nan 0.000 0.490 60 T N -0.597 113.931 114.554 -0.043 0.000 3.028 60 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 60 T C 0.364 175.038 174.700 -0.043 0.000 0.979 60 T CA 0.930 63.008 62.100 -0.038 0.000 1.004 60 T CB -0.119 68.732 68.868 -0.028 0.000 1.120 60 T HN 0.414 nan 8.240 nan 0.000 0.482 61 N N 2.087 120.758 118.700 -0.048 0.000 2.319 61 N HA 0.393 5.133 4.740 -0.000 0.000 0.305 61 N C -1.518 173.952 175.510 -0.068 0.000 1.103 61 N CA -0.611 52.409 53.050 -0.050 0.000 0.815 61 N CB 1.353 39.817 38.487 -0.039 0.000 1.288 61 N HN 0.163 nan 8.380 nan 0.000 0.493 62 D N 0.838 121.195 120.400 -0.070 0.000 2.488 62 D HA 0.060 4.700 4.640 -0.000 0.000 0.238 62 D C 0.230 176.481 176.300 -0.080 0.000 1.138 62 D CA 0.846 54.791 54.000 -0.092 0.000 0.873 62 D CB 0.394 41.151 40.800 -0.071 0.000 1.183 62 D HN 0.471 nan 8.370 nan 0.000 0.458 63 N N 0.466 119.101 118.700 -0.109 0.000 2.815 63 N HA -0.033 4.707 4.740 -0.000 0.000 0.253 63 N C 0.283 175.739 175.510 -0.089 0.000 1.202 63 N CA -0.583 52.421 53.050 -0.077 0.000 0.925 63 N CB 1.154 39.598 38.487 -0.072 0.000 1.622 63 N HN -0.006 nan 8.380 nan 0.000 0.497 64 V N 1.924 121.826 119.914 -0.021 0.000 2.764 64 V HA -0.190 3.930 4.120 -0.000 0.000 0.261 64 V C 1.929 178.009 176.094 -0.024 0.000 1.108 64 V CA 2.312 64.640 62.300 0.046 0.000 1.129 64 V CB -0.889 30.949 31.823 0.026 0.000 0.701 64 V HN 0.781 nan 8.190 nan 0.000 0.495 65 T N -0.475 114.011 114.554 -0.113 0.000 3.118 65 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 65 T C 1.468 176.047 174.700 -0.202 0.000 1.139 65 T CA 0.915 62.911 62.100 -0.173 0.000 1.085 65 T CB -0.440 68.336 68.868 -0.152 0.000 0.934 65 T HN 0.650 nan 8.240 nan 0.000 0.518 66 N N 0.234 118.765 118.700 -0.282 0.000 2.409 66 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 66 N C 0.697 175.941 175.510 -0.443 0.000 1.032 66 N CA 0.641 53.449 53.050 -0.403 0.000 0.898 66 N CB -0.057 38.089 38.487 -0.569 0.000 0.971 66 N HN 0.393 nan 8.380 nan 0.000 0.441 67 Y N 0.513 120.708 120.300 -0.173 0.000 2.482 67 Y HA 0.263 4.813 4.550 -0.000 0.000 0.270 67 Y C 0.037 175.821 175.900 -0.193 0.000 1.152 67 Y CA -0.005 57.977 58.100 -0.196 0.000 1.292 67 Y CB 0.169 38.512 38.460 -0.196 0.000 1.070 67 Y HN -0.064 nan 8.280 nan 0.000 0.528 68 L N 1.440 122.612 121.223 -0.085 0.000 2.265 68 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 68 L C -0.555 176.310 176.870 -0.007 0.000 1.033 68 L CA -0.327 54.438 54.840 -0.125 0.000 0.814 68 L CB 1.149 42.923 42.059 -0.475 0.000 1.203 68 L HN -0.042 nan 8.230 nan 0.000 0.423 69 I N 5.508 126.143 120.570 0.109 0.000 2.312 69 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 69 I C -2.107 174.176 176.117 0.276 0.000 1.031 69 I CA -1.808 59.586 61.300 0.157 0.000 1.293 69 I CB 1.100 39.194 38.000 0.157 0.000 1.403 69 I HN 0.291 nan 8.210 nan 0.000 0.484 70 P HA 0.236 nan 4.420 nan 0.000 0.275 70 P C -0.987 176.282 177.300 -0.052 0.000 1.227 70 P CA -0.293 62.870 63.100 0.106 0.000 0.781 70 P CB 0.794 32.562 31.700 0.113 0.000 0.906 71 L N 4.011 125.088 121.223 -0.244 0.000 2.386 71 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 71 L C -0.519 176.166 176.870 -0.308 0.000 0.993 71 L CA -0.520 54.269 54.840 -0.086 0.000 0.819 71 L CB 1.366 43.456 42.059 0.051 0.000 1.294 71 L HN 0.456 nan 8.230 nan 0.000 0.414 72 H N 1.396 120.587 119.070 0.201 0.000 2.538 72 H HA 0.781 5.337 4.556 -0.000 0.000 0.353 72 H C -0.206 175.097 175.328 -0.041 0.000 1.109 72 H CA -0.601 55.479 56.048 0.052 0.000 1.192 72 H CB 1.740 31.523 29.762 0.035 0.000 1.555 72 H HN 0.776 nan 8.280 nan 0.000 0.518 73 A N 1.582 124.437 122.820 0.059 0.000 2.371 73 A HA 0.260 4.580 4.320 -0.000 0.000 0.257 73 A C 0.210 177.754 177.584 -0.067 0.000 1.089 73 A CA -0.208 51.818 52.037 -0.019 0.000 0.794 73 A CB -0.071 18.927 19.000 -0.004 0.000 1.029 73 A HN 1.005 nan 8.150 nan 0.000 0.488 74 D N -0.505 119.830 120.400 -0.109 0.000 3.012 74 D HA -0.118 4.522 4.640 -0.000 0.000 0.222 74 D C -0.161 176.043 176.300 -0.160 0.000 1.167 74 D CA 1.209 55.141 54.000 -0.112 0.000 0.854 74 D CB -0.597 40.164 40.800 -0.065 0.000 1.107 74 D HN 0.618 nan 8.370 nan 0.000 0.421 75 R N 0.600 120.929 120.500 -0.285 0.000 2.349 75 R HA 0.470 4.810 4.340 -0.000 0.000 0.299 75 R C 0.433 176.489 176.300 -0.407 0.000 1.027 75 R CA -0.209 55.691 56.100 -0.335 0.000 0.958 75 R CB 1.708 31.760 30.300 -0.413 0.000 1.047 75 R HN 0.241 nan 8.270 nan 0.000 0.468 76 Q N 1.281 120.969 119.800 -0.186 0.000 2.356 76 Q HA 0.212 4.552 4.340 -0.000 0.000 0.270 76 Q C -0.465 175.562 176.000 0.043 0.000 1.058 76 Q CA -0.306 55.452 55.803 -0.074 0.000 0.802 76 Q CB 1.386 30.096 28.738 -0.046 0.000 1.303 76 Q HN 0.723 nan 8.270 nan 0.000 0.444 77 N N 0.435 119.215 118.700 0.134 0.000 2.955 77 N HA -0.237 4.503 4.740 -0.000 0.000 0.230 77 N C -0.710 174.982 175.510 0.304 0.000 0.891 77 N CA 1.312 54.461 53.050 0.164 0.000 1.002 77 N CB -0.396 38.137 38.487 0.076 0.000 1.063 77 N HN 0.668 nan 8.380 nan 0.000 0.601 78 E N 1.132 121.561 120.200 0.382 0.000 2.392 78 E HA 0.112 4.462 4.350 -0.000 0.000 0.256 78 E C -0.011 176.891 176.600 0.504 0.000 1.145 78 E CA -0.231 56.429 56.400 0.433 0.000 0.929 78 E CB 0.596 30.518 29.700 0.371 0.000 0.998 78 E HN 0.176 nan 8.360 nan 0.000 0.442 79 Q N 2.633 122.579 119.800 0.245 0.000 2.257 79 Q HA 0.213 4.553 4.340 -0.000 0.000 0.255 79 Q C 0.122 175.955 176.000 -0.279 0.000 0.920 79 Q CA -0.205 55.384 55.803 -0.357 0.000 0.927 79 Q CB 1.032 29.328 28.738 -0.737 0.000 1.229 79 Q HN 0.689 nan 8.270 nan 0.000 0.433 80 I N 3.532 123.814 120.570 -0.480 0.000 2.810 80 I HA 0.176 4.346 4.170 -0.000 0.000 0.262 80 I C 0.009 176.066 176.117 -0.101 0.000 1.131 80 I CA 0.246 61.383 61.300 -0.273 0.000 1.453 80 I CB 0.317 38.090 38.000 -0.379 0.000 1.161 80 I HN 0.607 nan 8.210 nan 0.000 0.444 81 F N -0.318 119.459 119.950 -0.288 0.000 2.770 81 F HA 0.772 5.299 4.527 -0.000 0.000 0.313 81 F C -0.810 174.855 175.800 -0.225 0.000 1.154 81 F CA -1.180 56.705 58.000 -0.193 0.000 0.923 81 F CB 0.667 39.606 39.000 -0.103 0.000 1.301 81 F HN -0.198 nan 8.300 nan 0.000 0.449 82 G N -0.200 108.777 108.800 0.295 0.000 2.718 82 G HA2 0.657 4.617 3.960 -0.000 0.000 0.295 82 G HA3 0.657 4.617 3.960 -0.000 0.000 0.295 82 G C -1.863 173.196 174.900 0.265 0.000 1.421 82 G CA -0.588 44.638 45.100 0.210 0.000 0.902 82 G HN 1.131 nan 8.290 nan 0.000 0.501 83 T N -0.437 114.293 114.554 0.294 0.000 2.907 83 T HA 0.442 4.792 4.350 -0.000 0.000 0.344 83 T C -0.997 173.908 174.700 0.341 0.000 1.675 83 T CA -0.666 61.586 62.100 0.253 0.000 1.076 83 T CB 1.341 70.298 68.868 0.148 0.000 1.483 83 T HN 0.556 nan 8.240 nan 0.000 0.487 84 K N 1.690 122.278 120.400 0.314 0.000 2.102 84 K HA 0.548 4.868 4.320 -0.000 0.000 0.244 84 K C -0.100 176.640 176.600 0.233 0.000 1.021 84 K CA -0.659 55.763 56.287 0.225 0.000 0.913 84 K CB 0.630 33.259 32.500 0.215 0.000 1.062 84 K HN 0.403 nan 8.250 nan 0.000 0.485 85 L N 3.218 124.435 121.223 -0.011 0.000 2.657 85 L HA 0.202 4.542 4.340 -0.000 0.000 0.239 85 L C -1.113 175.690 176.870 -0.111 0.000 1.215 85 L CA -0.293 54.545 54.840 -0.002 0.000 1.161 85 L CB -0.136 41.922 42.059 -0.002 0.000 1.436 85 L HN 0.472 nan 8.230 nan 0.000 0.414 86 Y N 1.248 121.657 120.300 0.183 0.000 2.721 86 Y HA 0.191 4.741 4.550 -0.000 0.000 0.328 86 Y C 1.294 177.278 175.900 0.139 0.000 1.003 86 Y CA -1.050 57.144 58.100 0.158 0.000 1.275 86 Y CB 0.790 39.356 38.460 0.177 0.000 1.097 86 Y HN 0.356 nan 8.280 nan 0.000 0.514 87 I N -1.401 119.182 120.570 0.021 0.000 2.756 87 I HA 0.058 4.228 4.170 -0.000 0.000 0.262 87 I C 1.626 177.768 176.117 0.042 0.000 1.225 87 I CA 1.518 62.725 61.300 -0.156 0.000 1.472 87 I CB 0.013 37.688 38.000 -0.542 0.000 1.094 87 I HN 0.624 nan 8.210 nan 0.000 0.454 88 G N 0.287 109.148 108.800 0.102 0.000 3.088 88 G HA2 0.116 4.076 3.960 -0.000 0.000 0.217 88 G HA3 0.116 4.076 3.960 -0.000 0.000 0.217 88 G C -0.342 174.616 174.900 0.097 0.000 1.159 88 G CA 0.134 45.291 45.100 0.095 0.000 0.760 88 G HN 0.445 nan 8.290 nan 0.000 0.550 89 D N -3.006 117.488 120.400 0.157 0.000 2.752 89 D HA 0.505 5.145 4.640 -0.000 0.000 0.313 89 D C 0.961 177.357 176.300 0.159 0.000 1.225 89 D CA 0.764 54.831 54.000 0.112 0.000 0.976 89 D CB 0.912 41.735 40.800 0.038 0.000 1.443 89 D HN 0.397 nan 8.370 nan 0.000 0.515 90 G N -0.540 108.308 108.800 0.081 0.000 2.582 90 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.288 90 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.288 90 G C 1.361 176.221 174.900 -0.067 0.000 1.247 90 G CA 1.513 46.633 45.100 0.034 0.000 0.972 90 G HN 1.252 nan 8.290 nan 0.000 0.557 91 V N -2.686 117.091 119.914 -0.229 0.000 2.720 91 V HA 0.088 4.208 4.120 -0.000 0.000 0.256 91 V C 2.392 178.225 176.094 -0.435 0.000 1.082 91 V CA 2.809 64.857 62.300 -0.419 0.000 1.101 91 V CB -0.831 30.600 31.823 -0.653 0.000 0.693 91 V HN 0.593 nan 8.190 nan 0.000 0.479 92 F N 0.252 120.193 119.950 -0.016 0.000 2.754 92 F HA 0.308 4.835 4.527 -0.000 0.000 0.297 92 F C 2.250 178.039 175.800 -0.019 0.000 1.122 92 F CA 0.449 58.435 58.000 -0.024 0.000 1.400 92 F CB -0.348 38.634 39.000 -0.031 0.000 1.117 92 F HN 0.031 nan 8.300 nan 0.000 0.587 93 K N 0.564 121.037 120.400 0.123 0.000 2.103 93 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 93 K C 1.747 178.373 176.600 0.043 0.000 1.048 93 K CA 1.962 58.291 56.287 0.071 0.000 0.930 93 K CB -0.146 32.372 32.500 0.030 0.000 0.716 93 K HN 0.333 nan 8.250 nan 0.000 0.444 94 T N -1.590 112.982 114.554 0.030 0.000 3.057 94 T HA -0.010 4.340 4.350 -0.000 0.000 0.254 94 T C 1.073 175.805 174.700 0.053 0.000 1.094 94 T CA 0.315 62.433 62.100 0.030 0.000 1.088 94 T CB -0.407 68.469 68.868 0.014 0.000 0.934 94 T HN 0.301 nan 8.240 nan 0.000 0.497 95 T N 0.827 115.423 114.554 0.069 0.000 2.734 95 T HA 0.239 4.589 4.350 -0.000 0.000 0.314 95 T C 1.251 175.987 174.700 0.060 0.000 1.057 95 T CA -0.514 61.630 62.100 0.073 0.000 1.047 95 T CB 0.531 69.462 68.868 0.106 0.000 0.991 95 T HN 0.025 nan 8.240 nan 0.000 0.540 96 L N 1.170 122.419 121.223 0.044 0.000 2.093 96 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 96 L C 2.281 179.175 176.870 0.040 0.000 1.085 96 L CA 1.532 56.397 54.840 0.042 0.000 0.755 96 L CB -1.154 40.920 42.059 0.026 0.000 0.904 96 L HN 0.796 nan 8.230 nan 0.000 0.435 97 L N -0.297 120.931 121.223 0.009 0.000 1.994 97 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 97 L C 2.343 179.221 176.870 0.012 0.000 1.071 97 L CA 2.189 57.010 54.840 -0.033 0.000 0.745 97 L CB -1.383 40.599 42.059 -0.128 0.000 0.892 97 L HN 0.272 nan 8.230 nan 0.000 0.431 98 G N -1.542 107.276 108.800 0.030 0.000 2.432 98 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 98 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 98 G C 1.464 176.400 174.900 0.061 0.000 1.135 98 G CA 0.872 46.002 45.100 0.050 0.000 0.767 98 G HN 0.454 nan 8.290 nan 0.000 0.550 99 E N 0.437 120.678 120.200 0.069 0.000 2.047 99 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 99 E C 2.370 179.051 176.600 0.134 0.000 0.987 99 E CA 0.742 57.185 56.400 0.071 0.000 0.799 99 E CB -0.290 29.459 29.700 0.083 0.000 0.752 99 E HN 0.468 nan 8.360 nan 0.000 0.449 100 I N -0.145 120.541 120.570 0.193 0.000 2.716 100 I HA -0.089 4.081 4.170 -0.000 0.000 0.259 100 I C 2.090 178.425 176.117 0.363 0.000 1.172 100 I CA 0.660 62.157 61.300 0.328 0.000 1.478 100 I CB -0.140 38.005 38.000 0.241 0.000 1.104 100 I HN 0.154 nan 8.210 nan 0.000 0.439 101 A N 0.230 123.192 122.820 0.238 0.000 1.972 101 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 101 A C 2.076 179.808 177.584 0.247 0.000 1.169 101 A CA 1.247 53.438 52.037 0.257 0.000 0.635 101 A CB -0.474 18.608 19.000 0.136 0.000 0.810 101 A HN 0.478 nan 8.150 nan 0.000 0.446 102 Q N -1.954 117.919 119.800 0.121 0.000 2.515 102 Q HA -0.058 4.282 4.340 -0.000 0.000 0.212 102 Q C 0.461 176.398 176.000 -0.106 0.000 0.970 102 Q CA 0.559 56.361 55.803 -0.002 0.000 0.941 102 Q CB -0.144 28.537 28.738 -0.095 0.000 0.998 102 Q HN 0.843 nan 8.270 nan 0.000 0.518 103 Y N -1.471 118.877 120.300 0.081 0.000 2.457 103 Y HA 0.115 4.665 4.550 -0.000 0.000 0.263 103 Y C -0.234 175.418 175.900 -0.414 0.000 1.164 103 Y CA -0.025 58.001 58.100 -0.124 0.000 1.274 103 Y CB 0.649 39.039 38.460 -0.117 0.000 1.097 103 Y HN -0.013 nan 8.280 nan 0.000 0.523 104 Y N -1.957 118.440 120.300 0.163 0.000 2.570 104 Y HA 0.292 4.842 4.550 -0.000 0.000 0.345 104 Y C 1.312 177.251 175.900 0.064 0.000 1.014 104 Y CA -0.975 57.189 58.100 0.105 0.000 1.063 104 Y CB 1.562 40.097 38.460 0.126 0.000 1.272 104 Y HN -0.289 nan 8.280 nan 0.000 0.477 105 T N -1.157 113.456 114.554 0.099 0.000 2.939 105 T HA 0.042 4.392 4.350 -0.000 0.000 0.254 105 T C -0.135 174.545 174.700 -0.033 0.000 1.041 105 T CA 0.887 62.953 62.100 -0.056 0.000 1.142 105 T CB -0.179 68.499 68.868 -0.317 0.000 0.874 105 T HN 0.521 nan 8.240 nan 0.000 0.452 106 H N -0.181 118.995 119.070 0.175 0.000 2.573 106 H HA 0.532 5.088 4.556 -0.000 0.000 0.351 106 H C -0.680 174.809 175.328 0.268 0.000 1.163 106 H CA -1.304 54.806 56.048 0.104 0.000 1.205 106 H CB 1.350 30.991 29.762 -0.202 0.000 1.605 106 H HN 0.368 nan 8.280 nan 0.000 0.525 107 W N 0.875 122.328 121.300 0.254 0.000 3.083 107 W HA 0.704 5.364 4.660 -0.000 0.000 0.333 107 W C -1.737 174.685 176.519 -0.163 0.000 1.217 107 W CA -1.037 56.305 57.345 -0.006 0.000 1.170 107 W CB 1.777 31.216 29.460 -0.036 0.000 1.437 107 W HN 0.593 nan 8.180 nan 0.000 0.557 108 S N 0.770 116.090 115.700 -0.633 0.000 2.543 108 S HA 0.751 5.221 4.470 -0.000 0.000 0.274 108 S C -0.520 173.421 174.600 -1.098 0.000 1.149 108 S CA 0.501 57.844 58.200 -1.428 0.000 0.866 108 S CB 1.048 63.148 63.200 -1.834 0.000 1.111 108 S HN 1.923 nan 8.310 nan 0.000 0.457 109 G N 1.794 110.039 108.800 -0.924 0.000 2.361 109 G HA2 0.269 4.229 3.960 -0.000 0.000 0.331 109 G HA3 0.269 4.229 3.960 -0.000 0.000 0.331 109 G C -1.178 173.957 174.900 0.393 0.000 1.324 109 G CA -0.350 44.653 45.100 -0.162 0.000 0.984 109 G HN 1.000 nan 8.290 nan 0.000 0.586 110 S N -0.646 115.267 115.700 0.354 0.000 2.578 110 S HA 0.785 5.255 4.470 -0.000 0.000 0.283 110 S C 0.211 174.941 174.600 0.216 0.000 1.195 110 S CA -0.534 57.832 58.200 0.277 0.000 1.050 110 S CB 1.222 64.512 63.200 0.149 0.000 1.012 110 S HN 0.613 nan 8.310 nan 0.000 0.511 111 L N 1.950 123.228 121.223 0.092 0.000 2.330 111 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 111 L C 0.200 177.029 176.870 -0.068 0.000 1.013 111 L CA -0.746 54.067 54.840 -0.044 0.000 0.816 111 L CB 1.316 43.313 42.059 -0.103 0.000 1.287 111 L HN 0.473 nan 8.230 nan 0.000 0.435 112 R N 2.646 123.092 120.500 -0.091 0.000 2.437 112 R HA 0.652 4.992 4.340 -0.000 0.000 0.310 112 R C -1.439 174.844 176.300 -0.028 0.000 0.955 112 R CA -0.453 55.612 56.100 -0.060 0.000 0.851 112 R CB 1.128 31.388 30.300 -0.068 0.000 1.161 112 R HN 0.582 nan 8.270 nan 0.000 0.446 113 I N 3.435 124.005 120.570 -0.001 0.000 2.418 113 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 113 I C -0.559 175.575 176.117 0.029 0.000 1.008 113 I CA -0.723 60.609 61.300 0.054 0.000 1.104 113 I CB 2.128 40.185 38.000 0.095 0.000 1.264 113 I HN 0.592 nan 8.210 nan 0.000 0.438 114 S N 6.725 122.469 115.700 0.074 0.000 2.532 114 S HA 0.722 5.192 4.470 -0.000 0.000 0.301 114 S C -0.737 173.939 174.600 0.127 0.000 1.083 114 S CA -0.709 57.493 58.200 0.003 0.000 1.025 114 S CB 2.422 65.556 63.200 -0.111 0.000 1.056 114 S HN 0.286 nan 8.310 nan 0.000 0.494 115 L N 2.498 123.682 121.223 -0.065 0.000 2.343 115 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 115 L C -0.524 176.378 176.870 0.054 0.000 0.996 115 L CA -0.285 54.562 54.840 0.012 0.000 0.831 115 L CB 1.477 43.438 42.059 -0.163 0.000 1.232 115 L HN 0.763 nan 8.230 nan 0.000 0.413 116 M N 3.693 123.513 119.600 0.368 0.000 2.149 116 M HA 0.335 4.815 4.480 -0.000 0.000 0.342 116 M C -1.495 175.118 176.300 0.522 0.000 1.068 116 M CA -0.742 54.814 55.300 0.428 0.000 0.991 116 M CB 1.179 34.034 32.600 0.426 0.000 1.596 116 M HN 0.568 nan 8.290 nan 0.000 0.439 117 Y N 3.796 124.386 120.300 0.485 0.000 2.335 117 Y HA 0.227 4.777 4.550 -0.000 0.000 0.331 117 Y C 0.996 177.015 175.900 0.199 0.000 1.094 117 Y CA 0.727 59.021 58.100 0.323 0.000 1.253 117 Y CB 1.072 39.652 38.460 0.198 0.000 1.203 117 Y HN 0.796 nan 8.280 nan 0.000 0.508 118 T N 1.283 115.594 114.554 -0.406 0.000 3.040 118 T HA 0.350 4.700 4.350 -0.000 0.000 0.266 118 T C 0.863 175.278 174.700 -0.475 0.000 1.005 118 T CA 0.133 62.062 62.100 -0.284 0.000 0.906 118 T CB -0.421 68.404 68.868 -0.072 0.000 1.082 118 T HN 0.752 nan 8.240 nan 0.000 0.531 119 G N 2.646 110.756 108.800 -1.151 0.000 2.716 119 G HA2 0.483 4.443 3.960 -0.000 0.000 0.251 119 G HA3 0.483 4.443 3.960 -0.000 0.000 0.251 119 G C -2.417 172.390 174.900 -0.155 0.000 1.224 119 G CA -1.105 43.617 45.100 -0.629 0.000 0.891 119 G HN 0.256 nan 8.290 nan 0.000 0.561 120 P HA 0.186 nan 4.420 nan 0.000 0.269 120 P C 0.680 178.055 177.300 0.124 0.000 1.217 120 P CA 0.487 63.618 63.100 0.051 0.000 0.783 120 P CB 0.663 32.387 31.700 0.041 0.000 0.898 121 A N 1.675 124.548 122.820 0.088 0.000 1.968 121 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 121 A C 1.710 179.335 177.584 0.068 0.000 1.169 121 A CA 1.219 53.310 52.037 0.090 0.000 0.638 121 A CB -1.192 17.846 19.000 0.062 0.000 0.812 121 A HN 0.523 nan 8.150 nan 0.000 0.446 122 L N 1.195 122.449 121.223 0.052 0.000 2.660 122 L HA 0.068 4.408 4.340 -0.000 0.000 0.238 122 L C 0.792 177.680 176.870 0.031 0.000 1.161 122 L CA -0.039 54.821 54.840 0.033 0.000 0.937 122 L CB -0.422 41.651 42.059 0.024 0.000 1.122 122 L HN 0.476 nan 8.230 nan 0.000 0.435 123 S N -1.476 114.256 115.700 0.052 0.000 2.747 123 S HA 0.803 5.273 4.470 -0.000 0.000 0.300 123 S C -0.066 174.516 174.600 -0.030 0.000 1.121 123 S CA -0.521 57.702 58.200 0.039 0.000 0.995 123 S CB 2.161 65.430 63.200 0.115 0.000 1.113 123 S HN 0.139 nan 8.310 nan 0.000 0.547 124 S N -0.697 114.957 115.700 -0.076 0.000 2.618 124 S HA 0.947 5.417 4.470 -0.000 0.000 0.277 124 S C -0.767 173.716 174.600 -0.195 0.000 1.138 124 S CA -0.456 57.651 58.200 -0.155 0.000 0.844 124 S CB 1.155 64.297 63.200 -0.097 0.000 1.127 124 S HN 2.184 nan 8.310 nan 0.000 0.474 125 A N 0.871 123.530 122.820 -0.268 0.000 2.569 125 A HA 0.761 5.081 4.320 -0.000 0.000 0.292 125 A C -1.915 175.506 177.584 -0.271 0.000 1.032 125 A CA -0.965 50.930 52.037 -0.236 0.000 0.669 125 A CB 1.010 19.833 19.000 -0.295 0.000 1.290 125 A HN 0.791 nan 8.150 nan 0.000 0.422 126 K N 1.012 121.327 120.400 -0.142 0.000 2.613 126 K HA 0.663 4.983 4.320 -0.000 0.000 0.248 126 K C -1.317 175.287 176.600 0.007 0.000 0.959 126 K CA -0.078 56.157 56.287 -0.086 0.000 0.855 126 K CB 1.683 34.174 32.500 -0.015 0.000 1.143 126 K HN 0.605 nan 8.250 nan 0.000 0.437 127 I N 3.151 123.737 120.570 0.027 0.000 2.863 127 I HA 0.518 4.688 4.170 -0.000 0.000 0.311 127 I C -0.505 175.749 176.117 0.227 0.000 1.026 127 I CA -1.284 60.091 61.300 0.125 0.000 1.077 127 I CB 1.889 39.992 38.000 0.172 0.000 1.262 127 I HN 0.510 nan 8.210 nan 0.000 0.461 128 I N 4.934 125.625 120.570 0.202 0.000 2.439 128 I HA 0.397 4.567 4.170 -0.000 0.000 0.285 128 I C -1.529 174.721 176.117 0.223 0.000 1.021 128 I CA -0.533 60.905 61.300 0.229 0.000 1.091 128 I CB 1.406 39.516 38.000 0.184 0.000 1.242 128 I HN 0.458 nan 8.210 nan 0.000 0.439 129 L N 7.752 129.109 121.223 0.222 0.000 2.295 129 L HA 0.818 5.158 4.340 -0.000 0.000 0.285 129 L C -0.380 176.636 176.870 0.243 0.000 1.035 129 L CA -0.349 54.597 54.840 0.177 0.000 0.806 129 L CB 1.598 43.749 42.059 0.152 0.000 1.214 129 L HN 0.785 nan 8.230 nan 0.000 0.426 130 A N 3.883 126.851 122.820 0.246 0.000 2.475 130 A HA 0.583 4.903 4.320 -0.000 0.000 0.301 130 A C -2.075 175.708 177.584 0.332 0.000 1.059 130 A CA -0.419 51.795 52.037 0.295 0.000 0.710 130 A CB 1.609 20.769 19.000 0.266 0.000 1.288 130 A HN 0.580 nan 8.150 nan 0.000 0.408 131 Y N 1.120 121.528 120.300 0.179 0.000 2.331 131 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 131 Y C -0.547 175.441 175.900 0.147 0.000 0.960 131 Y CA -0.626 57.568 58.100 0.157 0.000 1.130 131 Y CB 1.880 40.411 38.460 0.118 0.000 1.164 131 Y HN 0.521 nan 8.280 nan 0.000 0.458 132 T N 9.699 124.077 114.554 -0.294 0.000 2.770 132 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 132 T C -2.641 171.682 174.700 -0.630 0.000 0.997 132 T CA -1.382 60.540 62.100 -0.297 0.000 0.949 132 T CB 1.078 69.993 68.868 0.077 0.000 0.941 132 T HN 0.446 nan 8.240 nan 0.000 0.457 133 P HA 0.181 nan 4.420 nan 0.000 0.271 133 P C -2.444 174.701 177.300 -0.260 0.000 1.238 133 P CA -1.130 61.644 63.100 -0.543 0.000 0.794 133 P CB -0.316 31.195 31.700 -0.315 0.000 0.959 134 P HA 0.183 nan 4.420 nan 0.000 0.271 134 P C 0.771 178.017 177.300 -0.091 0.000 1.233 134 P CA 0.660 63.666 63.100 -0.157 0.000 0.789 134 P CB 0.174 31.765 31.700 -0.183 0.000 0.951 135 G N -1.679 107.101 108.800 -0.034 0.000 2.284 135 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.201 135 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.201 135 G C 0.324 175.242 174.900 0.030 0.000 0.998 135 G CA 0.350 45.440 45.100 -0.017 0.000 0.651 135 G HN 0.814 nan 8.290 nan 0.000 0.489 136 T N -0.329 114.279 114.554 0.090 0.000 2.626 136 T HA 0.653 5.003 4.350 -0.000 0.000 0.279 136 T C -0.108 174.688 174.700 0.161 0.000 0.983 136 T CA 0.200 62.352 62.100 0.087 0.000 1.059 136 T CB 1.048 69.935 68.868 0.032 0.000 1.396 136 T HN 0.771 nan 8.240 nan 0.000 0.519 137 R N 0.005 120.507 120.500 0.003 0.000 2.549 137 R HA 0.732 5.072 4.340 -0.000 0.000 0.267 137 R C 0.607 176.590 176.300 -0.527 0.000 1.045 137 R CA -0.621 55.368 56.100 -0.186 0.000 1.115 137 R CB -0.110 30.119 30.300 -0.119 0.000 1.121 137 R HN 0.632 nan 8.270 nan 0.000 0.543 138 G N 1.772 109.948 108.800 -1.041 0.000 2.414 138 G HA2 0.211 4.171 3.960 -0.000 0.000 0.236 138 G HA3 0.211 4.171 3.960 -0.000 0.000 0.236 138 G C -2.091 172.648 174.900 -0.268 0.000 1.293 138 G CA -1.087 43.466 45.100 -0.911 0.000 0.869 138 G HN 0.496 nan 8.290 nan 0.000 0.556 139 P HA 0.104 nan 4.420 nan 0.000 0.267 139 P C 0.224 177.604 177.300 0.133 0.000 1.200 139 P CA 0.098 63.217 63.100 0.031 0.000 0.772 139 P CB 1.146 32.904 31.700 0.096 0.000 0.855 140 E N 0.307 120.534 120.200 0.044 0.000 2.473 140 E HA 0.029 4.379 4.350 -0.000 0.000 0.204 140 E C -0.241 176.404 176.600 0.075 0.000 0.994 140 E CA 0.233 56.697 56.400 0.107 0.000 0.945 140 E CB 0.394 30.109 29.700 0.025 0.000 0.990 140 E HN 0.616 nan 8.360 nan 0.000 0.493 141 D N -1.557 118.672 120.400 -0.286 0.000 2.639 141 D HA 0.016 4.656 4.640 -0.000 0.000 0.271 141 D C 0.208 175.739 176.300 -1.282 0.000 1.254 141 D CA -0.714 52.859 54.000 -0.712 0.000 0.810 141 D CB 0.672 41.285 40.800 -0.312 0.000 1.351 141 D HN -0.229 nan 8.370 nan 0.000 0.427 142 K N 0.038 119.579 120.400 -1.431 0.000 2.152 142 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 142 K C 1.598 177.804 176.600 -0.658 0.000 1.048 142 K CA 1.377 56.926 56.287 -1.230 0.000 0.933 142 K CB 0.049 32.154 32.500 -0.658 0.000 0.721 142 K HN 0.349 nan 8.250 nan 0.000 0.447 143 K N 0.746 120.874 120.400 -0.453 0.000 2.057 143 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 143 K C 2.002 178.444 176.600 -0.264 0.000 1.049 143 K CA 1.690 57.804 56.287 -0.288 0.000 0.931 143 K CB 0.032 32.410 32.500 -0.203 0.000 0.714 143 K HN 0.194 nan 8.250 nan 0.000 0.440 144 E N -0.461 119.571 120.200 -0.279 0.000 2.072 144 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 144 E C 1.792 178.277 176.600 -0.191 0.000 0.985 144 E CA 0.919 57.200 56.400 -0.198 0.000 0.801 144 E CB -0.028 29.567 29.700 -0.175 0.000 0.750 144 E HN 0.396 nan 8.360 nan 0.000 0.452 145 A N 1.802 124.450 122.820 -0.286 0.000 1.877 145 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 145 A C 2.211 179.683 177.584 -0.187 0.000 1.186 145 A CA 1.692 53.615 52.037 -0.190 0.000 0.620 145 A CB -0.621 18.220 19.000 -0.266 0.000 0.822 145 A HN 0.444 nan 8.150 nan 0.000 0.443 146 M N 0.025 119.422 119.600 -0.338 0.000 2.629 146 M HA 0.026 4.506 4.480 -0.000 0.000 0.257 146 M C 0.933 177.091 176.300 -0.237 0.000 1.071 146 M CA 1.499 56.483 55.300 -0.528 0.000 1.077 146 M CB -0.936 31.323 32.600 -0.568 0.000 1.423 146 M HN 0.373 nan 8.290 nan 0.000 0.508 147 L N 0.351 121.506 121.223 -0.114 0.000 2.610 147 L HA 0.179 4.519 4.340 -0.000 0.000 0.232 147 L C 1.407 178.295 176.870 0.031 0.000 1.149 147 L CA 0.037 54.860 54.840 -0.029 0.000 0.872 147 L CB -0.654 41.373 42.059 -0.052 0.000 0.992 147 L HN 0.423 nan 8.230 nan 0.000 0.447 148 G N -1.145 107.696 108.800 0.068 0.000 3.075 148 G HA2 0.324 4.284 3.960 -0.000 0.000 0.253 148 G HA3 0.324 4.284 3.960 -0.000 0.000 0.253 148 G C -0.661 174.369 174.900 0.216 0.000 1.353 148 G CA -0.358 44.794 45.100 0.086 0.000 1.051 148 G HN -0.128 nan 8.290 nan 0.000 0.553 149 T N 1.559 116.214 114.554 0.168 0.000 2.829 149 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 149 T C -0.054 174.811 174.700 0.274 0.000 0.970 149 T CA 0.533 62.753 62.100 0.200 0.000 1.168 149 T CB -0.472 68.567 68.868 0.284 0.000 0.911 149 T HN 0.699 nan 8.240 nan 0.000 0.535 150 H N -0.195 118.941 119.070 0.109 0.000 3.017 150 H HA 0.678 5.234 4.556 -0.000 0.000 0.346 150 H C -1.961 173.421 175.328 0.091 0.000 1.286 150 H CA -1.108 55.006 56.048 0.110 0.000 1.120 150 H CB 0.985 30.805 29.762 0.095 0.000 1.860 150 H HN 0.324 nan 8.280 nan 0.000 0.542 151 V N 1.749 121.771 119.914 0.180 0.000 2.577 151 V HA 0.228 4.348 4.120 -0.000 0.000 0.303 151 V C -0.177 176.048 176.094 0.219 0.000 1.042 151 V CA -0.894 61.469 62.300 0.106 0.000 0.872 151 V CB 1.820 33.683 31.823 0.067 0.000 0.998 151 V HN 0.590 nan 8.190 nan 0.000 0.423 152 V N 4.107 124.145 119.914 0.205 0.000 2.406 152 V HA 0.313 4.433 4.120 -0.000 0.000 0.272 152 V C -0.578 175.677 176.094 0.268 0.000 1.043 152 V CA -0.396 62.045 62.300 0.235 0.000 0.915 152 V CB 1.238 33.173 31.823 0.188 0.000 0.988 152 V HN 0.872 nan 8.190 nan 0.000 0.466 153 W N 5.512 126.849 121.300 0.061 0.000 2.335 153 W HA 0.513 5.173 4.660 -0.000 0.000 0.307 153 W C -0.450 176.078 176.519 0.015 0.000 1.117 153 W CA -1.493 55.875 57.345 0.039 0.000 1.228 153 W CB 1.155 30.642 29.460 0.045 0.000 1.240 153 W HN 0.619 nan 8.180 nan 0.000 0.468 154 D N 5.930 126.458 120.400 0.214 0.000 2.392 154 D HA 0.257 4.897 4.640 -0.000 0.000 0.228 154 D C 0.017 176.189 176.300 -0.212 0.000 1.074 154 D CA -0.297 53.671 54.000 -0.054 0.000 0.838 154 D CB 0.663 41.480 40.800 0.029 0.000 1.067 154 D HN 0.233 nan 8.370 nan 0.000 0.511 155 I N 3.769 124.012 120.570 -0.546 0.000 2.598 155 I HA 0.398 4.568 4.170 -0.000 0.000 0.284 155 I C 1.230 177.195 176.117 -0.254 0.000 1.140 155 I CA 0.302 61.240 61.300 -0.605 0.000 1.420 155 I CB 0.579 37.986 38.000 -0.987 0.000 1.387 155 I HN 0.520 nan 8.210 nan 0.000 0.553 156 G N 4.861 113.608 108.800 -0.088 0.000 2.604 156 G HA2 0.324 4.284 3.960 -0.000 0.000 0.242 156 G HA3 0.324 4.284 3.960 -0.000 0.000 0.242 156 G C 0.354 175.288 174.900 0.057 0.000 1.208 156 G CA -0.631 44.461 45.100 -0.013 0.000 0.912 156 G HN 0.445 nan 8.290 nan 0.000 0.502 157 L N 0.273 121.531 121.223 0.058 0.000 1.990 157 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 157 L C 1.138 178.065 176.870 0.096 0.000 1.072 157 L CA 1.014 55.896 54.840 0.070 0.000 0.755 157 L CB -0.274 41.816 42.059 0.051 0.000 0.889 157 L HN 0.294 nan 8.230 nan 0.000 0.432 158 Q N 0.388 120.250 119.800 0.102 0.000 2.301 158 Q HA -0.054 4.286 4.340 -0.000 0.000 0.262 158 Q C 1.269 177.390 176.000 0.202 0.000 1.168 158 Q CA 0.454 56.330 55.803 0.122 0.000 0.908 158 Q CB 0.873 29.676 28.738 0.109 0.000 1.348 158 Q HN 0.240 nan 8.270 nan 0.000 0.441 159 S N 2.237 118.053 115.700 0.193 0.000 2.402 159 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 159 S C 0.512 175.336 174.600 0.374 0.000 1.021 159 S CA 0.902 59.272 58.200 0.283 0.000 0.974 159 S CB 0.412 63.738 63.200 0.210 0.000 0.800 159 S HN 0.535 nan 8.310 nan 0.000 0.484 160 T N 1.494 116.168 114.554 0.200 0.000 2.885 160 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 160 T C -0.961 173.646 174.700 -0.155 0.000 1.019 160 T CA -0.544 61.578 62.100 0.037 0.000 1.010 160 T CB 1.771 70.594 68.868 -0.076 0.000 1.022 160 T HN 0.270 nan 8.240 nan 0.000 0.466 161 I N 2.418 122.654 120.570 -0.555 0.000 2.493 161 I HA 0.643 4.813 4.170 -0.000 0.000 0.298 161 I C -1.302 174.577 176.117 -0.397 0.000 0.998 161 I CA -0.705 60.206 61.300 -0.649 0.000 1.137 161 I CB 1.328 38.511 38.000 -1.362 0.000 1.310 161 I HN 0.422 nan 8.210 nan 0.000 0.445 162 V N 7.812 127.581 119.914 -0.242 0.000 2.444 162 V HA 0.509 4.629 4.120 -0.000 0.000 0.294 162 V C -0.278 175.755 176.094 -0.103 0.000 1.022 162 V CA -0.589 61.620 62.300 -0.152 0.000 0.850 162 V CB 1.377 33.129 31.823 -0.118 0.000 0.992 162 V HN 0.796 nan 8.190 nan 0.000 0.426 163 M N 3.638 123.196 119.600 -0.070 0.000 2.321 163 M HA 0.562 5.042 4.480 -0.000 0.000 0.315 163 M C -0.651 175.636 176.300 -0.021 0.000 1.052 163 M CA -0.042 55.240 55.300 -0.028 0.000 0.936 163 M CB 2.054 34.659 32.600 0.009 0.000 1.639 163 M HN 0.714 nan 8.290 nan 0.000 0.433 164 T N 5.508 120.051 114.554 -0.020 0.000 2.875 164 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 164 T C -0.150 174.524 174.700 -0.043 0.000 0.995 164 T CA -0.368 61.716 62.100 -0.026 0.000 1.060 164 T CB 0.700 69.559 68.868 -0.014 0.000 0.967 164 T HN 0.569 nan 8.240 nan 0.000 0.476 165 I N 5.571 126.086 120.570 -0.092 0.000 2.313 165 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 165 I C -2.106 173.932 176.117 -0.131 0.000 1.091 165 I CA -2.357 58.794 61.300 -0.248 0.000 1.216 165 I CB 0.714 38.461 38.000 -0.421 0.000 1.434 165 I HN 0.287 nan 8.210 nan 0.000 0.487 166 P HA -0.153 nan 4.420 nan 0.000 0.268 166 P C -0.206 177.160 177.300 0.110 0.000 1.204 166 P CA -0.225 62.913 63.100 0.063 0.000 0.768 166 P CB 0.473 32.215 31.700 0.072 0.000 0.842 167 W N 4.677 125.964 121.300 -0.022 0.000 2.715 167 W HA -0.011 4.649 4.660 -0.000 0.000 0.351 167 W C -1.137 175.368 176.519 -0.023 0.000 1.406 167 W CA 0.575 57.893 57.345 -0.045 0.000 1.354 167 W CB -0.248 29.153 29.460 -0.098 0.000 1.453 167 W HN 0.236 nan 8.180 nan 0.000 0.572 168 T N 5.498 119.808 114.554 -0.407 0.000 3.053 168 T HA 0.260 4.610 4.350 -0.000 0.000 0.363 168 T C -0.512 173.786 174.700 -0.669 0.000 1.239 168 T CA -0.214 61.679 62.100 -0.345 0.000 1.071 168 T CB 1.028 69.896 68.868 -0.000 0.000 1.089 168 T HN 0.336 nan 8.240 nan 0.000 0.527 169 S N 1.155 116.353 115.700 -0.837 0.000 2.547 169 S HA 0.670 5.140 4.470 -0.000 0.000 0.270 169 S C 1.072 175.434 174.600 -0.397 0.000 1.150 169 S CA -0.194 57.542 58.200 -0.773 0.000 0.850 169 S CB 1.287 63.633 63.200 -1.424 0.000 1.118 169 S HN 0.552 nan 8.310 nan 0.000 0.461 170 G N 1.421 110.061 108.800 -0.266 0.000 2.473 170 G HA2 0.167 4.127 3.960 -0.000 0.000 0.212 170 G HA3 0.167 4.127 3.960 -0.000 0.000 0.212 170 G C 0.615 175.493 174.900 -0.036 0.000 1.211 170 G CA 0.707 45.732 45.100 -0.125 0.000 0.813 170 G HN 0.794 nan 8.290 nan 0.000 0.541 171 V N 1.902 121.813 119.914 -0.005 0.000 2.843 171 V HA 0.076 4.196 4.120 -0.000 0.000 0.305 171 V C 1.528 177.704 176.094 0.137 0.000 1.065 171 V CA -0.017 62.340 62.300 0.095 0.000 1.116 171 V CB 1.612 33.557 31.823 0.203 0.000 0.968 171 V HN 0.610 nan 8.190 nan 0.000 0.487 172 Q N 4.529 124.397 119.800 0.114 0.000 2.378 172 Q HA 0.074 4.414 4.340 -0.000 0.000 0.205 172 Q C -0.416 175.357 176.000 -0.378 0.000 0.954 172 Q CA 0.962 56.761 55.803 -0.007 0.000 0.901 172 Q CB 0.184 28.852 28.738 -0.116 0.000 0.981 172 Q HN 0.571 nan 8.270 nan 0.000 0.483 173 F N 0.305 120.211 119.950 -0.074 0.000 2.578 173 F HA 0.489 5.016 4.527 -0.000 0.000 0.311 173 F C 0.148 175.802 175.800 -0.244 0.000 1.094 173 F CA -0.922 56.910 58.000 -0.280 0.000 0.923 173 F CB 1.995 40.745 39.000 -0.417 0.000 1.230 173 F HN -0.282 nan 8.300 nan 0.000 0.450 174 R N 0.990 121.374 120.500 -0.193 0.000 2.832 174 R HA 0.495 4.835 4.340 -0.000 0.000 0.271 174 R C -1.583 174.706 176.300 -0.018 0.000 0.996 174 R CA -1.190 54.812 56.100 -0.164 0.000 0.977 174 R CB 1.967 32.080 30.300 -0.312 0.000 1.168 174 R HN 0.518 nan 8.270 nan 0.000 0.482 175 Y N 0.066 120.568 120.300 0.337 0.000 2.299 175 Y HA 0.005 4.555 4.550 -0.000 0.000 0.326 175 Y C 1.979 178.215 175.900 0.560 0.000 1.164 175 Y CA 0.135 58.481 58.100 0.411 0.000 1.234 175 Y CB 1.347 39.990 38.460 0.306 0.000 1.219 175 Y HN 0.721 nan 8.280 nan 0.000 0.497 176 T N -2.421 112.530 114.554 0.661 0.000 2.896 176 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 176 T C 0.377 175.281 174.700 0.340 0.000 1.050 176 T CA 0.660 63.056 62.100 0.493 0.000 1.140 176 T CB -0.267 68.800 68.868 0.332 0.000 0.877 176 T HN 0.526 nan 8.240 nan 0.000 0.457 177 D N 3.915 124.486 120.400 0.285 0.000 2.383 177 D HA 0.238 4.878 4.640 -0.000 0.000 0.252 177 D C -2.565 173.818 176.300 0.138 0.000 1.166 177 D CA -2.034 52.049 54.000 0.139 0.000 0.879 177 D CB 0.807 41.645 40.800 0.063 0.000 1.164 177 D HN 0.139 nan 8.370 nan 0.000 0.462 178 P HA 0.090 nan 4.420 nan 0.000 0.260 178 P C -1.086 176.182 177.300 -0.054 0.000 1.207 178 P CA 0.149 63.084 63.100 -0.276 0.000 0.780 178 P CB 0.352 31.514 31.700 -0.897 0.000 0.789 179 D N 1.612 122.140 120.400 0.213 0.000 2.780 179 D HA 0.232 4.872 4.640 -0.000 0.000 0.242 179 D C 0.881 177.380 176.300 0.331 0.000 1.135 179 D CA -0.620 53.506 54.000 0.210 0.000 0.859 179 D CB 1.236 42.154 40.800 0.196 0.000 1.530 179 D HN -0.005 nan 8.370 nan 0.000 0.493 180 T N 1.818 116.524 114.554 0.253 0.000 2.652 180 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 180 T C 1.439 176.283 174.700 0.241 0.000 1.039 180 T CA 1.419 63.668 62.100 0.248 0.000 1.153 180 T CB -0.652 68.325 68.868 0.181 0.000 0.863 180 T HN 0.588 nan 8.240 nan 0.000 0.428 181 Y N 2.597 122.980 120.300 0.138 0.000 2.256 181 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 181 Y C 2.069 178.041 175.900 0.120 0.000 1.155 181 Y CA 1.504 59.674 58.100 0.116 0.000 1.203 181 Y CB -0.370 38.164 38.460 0.123 0.000 0.980 181 Y HN 0.271 nan 8.280 nan 0.000 0.530 182 T N -1.042 113.736 114.554 0.374 0.000 3.260 182 T HA 0.286 4.636 4.350 -0.000 0.000 0.254 182 T C 0.163 174.991 174.700 0.213 0.000 0.951 182 T CA -0.052 62.221 62.100 0.288 0.000 0.918 182 T CB -0.880 68.272 68.868 0.472 0.000 1.098 182 T HN 0.293 nan 8.240 nan 0.000 0.563 183 S N 0.236 115.993 115.700 0.095 0.000 2.601 183 S HA 0.668 5.138 4.470 -0.000 0.000 0.271 183 S C 1.118 175.651 174.600 -0.112 0.000 1.305 183 S CA -0.466 57.712 58.200 -0.038 0.000 1.022 183 S CB 1.435 64.566 63.200 -0.114 0.000 0.940 183 S HN 0.501 nan 8.310 nan 0.000 0.525 184 A N 1.431 124.172 122.820 -0.133 0.000 2.348 184 A HA 0.675 4.995 4.320 -0.000 0.000 0.224 184 A C 1.241 178.821 177.584 -0.007 0.000 1.227 184 A CA 0.228 52.262 52.037 -0.005 0.000 0.885 184 A CB -1.138 18.004 19.000 0.236 0.000 0.933 184 A HN 2.186 nan 8.150 nan 0.000 0.506 185 G N -1.461 107.169 108.800 -0.283 0.000 2.582 185 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.222 185 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.222 185 G C -0.614 173.953 174.900 -0.556 0.000 1.311 185 G CA -0.356 44.487 45.100 -0.429 0.000 0.915 185 G HN 0.504 nan 8.290 nan 0.000 0.528 186 Y N -1.319 119.019 120.300 0.064 0.000 2.621 186 Y HA 0.827 5.377 4.550 -0.000 0.000 0.334 186 Y C 0.316 176.368 175.900 0.255 0.000 1.074 186 Y CA -1.007 57.180 58.100 0.145 0.000 1.149 186 Y CB 1.994 40.514 38.460 0.100 0.000 1.302 186 Y HN 0.746 nan 8.280 nan 0.000 0.501 187 L N 1.854 123.347 121.223 0.449 0.000 2.438 187 L HA 0.781 5.121 4.340 -0.000 0.000 0.270 187 L C -0.815 176.261 176.870 0.344 0.000 0.972 187 L CA -0.216 54.878 54.840 0.422 0.000 0.831 187 L CB 1.683 44.016 42.059 0.457 0.000 1.273 187 L HN 0.736 nan 8.230 nan 0.000 0.405 188 S N 3.245 119.058 115.700 0.188 0.000 2.618 188 S HA 0.814 5.284 4.470 -0.000 0.000 0.277 188 S C -1.227 173.084 174.600 -0.481 0.000 1.138 188 S CA -0.793 57.314 58.200 -0.154 0.000 0.844 188 S CB 1.623 64.829 63.200 0.011 0.000 1.127 188 S HN 0.848 nan 8.310 nan 0.000 0.474 189 C N 1.617 120.257 119.300 -1.100 0.000 2.609 189 C HA 0.932 5.392 4.460 -0.000 0.000 0.313 189 C C -1.996 172.399 174.990 -0.993 0.000 1.175 189 C CA -0.339 58.129 59.018 -0.918 0.000 1.434 189 C CB 0.002 26.954 27.740 -1.313 0.000 2.005 189 C HN 0.908 nan 8.230 nan 0.000 0.471 190 W N 2.408 123.555 121.300 -0.255 0.000 3.047 190 W HA 0.531 5.191 4.660 -0.000 0.000 0.341 190 W C -1.334 175.068 176.519 -0.195 0.000 1.225 190 W CA -0.749 56.479 57.345 -0.194 0.000 1.150 190 W CB 0.269 29.684 29.460 -0.075 0.000 1.470 190 W HN 0.524 nan 8.180 nan 0.000 0.578 191 Y N 2.024 122.465 120.300 0.235 0.000 2.359 191 Y HA 0.225 4.775 4.550 -0.000 0.000 0.334 191 Y C 1.200 177.165 175.900 0.109 0.000 1.058 191 Y CA -0.309 57.869 58.100 0.129 0.000 1.244 191 Y CB 0.651 39.166 38.460 0.090 0.000 1.187 191 Y HN 0.347 nan 8.280 nan 0.000 0.510 192 L N 2.380 123.726 121.223 0.204 0.000 2.209 192 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 192 L C 1.583 178.513 176.870 0.100 0.000 1.094 192 L CA 1.982 56.897 54.840 0.125 0.000 0.790 192 L CB -0.355 41.764 42.059 0.099 0.000 0.932 192 L HN 0.908 nan 8.230 nan 0.000 0.447 193 T N -5.183 109.440 114.554 0.114 0.000 3.426 193 T HA 0.508 4.858 4.350 -0.000 0.000 0.195 193 T C 0.336 175.074 174.700 0.062 0.000 0.963 193 T CA 0.409 62.548 62.100 0.064 0.000 1.154 193 T CB 0.239 69.123 68.868 0.027 0.000 1.377 193 T HN 0.314 nan 8.240 nan 0.000 0.342 194 S N 0.033 115.773 115.700 0.068 0.000 2.752 194 S HA 0.369 4.839 4.470 -0.000 0.000 0.279 194 S C -1.849 172.754 174.600 0.004 0.000 0.949 194 S CA -0.885 57.307 58.200 -0.014 0.000 0.916 194 S CB 0.150 63.270 63.200 -0.134 0.000 1.157 194 S HN 1.044 nan 8.310 nan 0.000 0.459 195 L N 2.484 123.705 121.223 -0.003 0.000 2.367 195 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 195 L C -0.867 175.988 176.870 -0.024 0.000 1.129 195 L CA -0.059 54.792 54.840 0.018 0.000 0.839 195 L CB 0.285 42.407 42.059 0.106 0.000 1.133 195 L HN 0.698 nan 8.230 nan 0.000 0.453 196 I N 6.900 127.456 120.570 -0.023 0.000 2.439 196 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 196 I C -0.386 175.729 176.117 -0.005 0.000 1.021 196 I CA -0.383 60.904 61.300 -0.022 0.000 1.091 196 I CB 1.387 39.369 38.000 -0.030 0.000 1.242 196 I HN 0.609 nan 8.210 nan 0.000 0.439 197 L N 7.537 128.760 121.223 0.001 0.000 2.343 197 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 197 L C -1.868 175.005 176.870 0.005 0.000 1.056 197 L CA -1.543 53.303 54.840 0.010 0.000 0.804 197 L CB 1.495 43.559 42.059 0.008 0.000 1.203 197 L HN 0.373 nan 8.230 nan 0.000 0.440 198 P HA 0.332 nan 4.420 nan 0.000 0.278 198 P C -2.710 174.592 177.300 0.004 0.000 1.266 198 P CA -1.724 61.380 63.100 0.006 0.000 0.807 198 P CB -0.036 31.671 31.700 0.010 0.000 1.094 199 P HA -0.003 nan 4.420 nan 0.000 0.267 199 P C -0.007 177.295 177.300 0.003 0.000 1.200 199 P CA 0.690 63.791 63.100 0.002 0.000 0.772 199 P CB -0.027 31.674 31.700 0.002 0.000 0.855 200 Q N -2.386 117.415 119.800 0.002 0.000 2.503 200 Q HA -0.143 4.197 4.340 -0.000 0.000 0.267 200 Q C -0.437 175.565 176.000 0.003 0.000 1.030 200 Q CA 1.259 57.064 55.803 0.003 0.000 1.041 200 Q CB -2.987 25.753 28.738 0.004 0.000 1.406 200 Q HN 0.514 nan 8.270 nan 0.000 0.524 201 T N 0.344 114.900 114.554 0.002 0.000 2.909 201 T HA 0.724 5.073 4.350 -0.000 0.000 0.299 201 T C -0.476 174.223 174.700 -0.003 0.000 1.073 201 T CA 0.216 62.316 62.100 -0.000 0.000 0.999 201 T CB 2.107 70.976 68.868 0.002 0.000 1.098 201 T HN 0.358 nan 8.240 nan 0.000 0.477 202 S N 0.849 116.544 115.700 -0.007 0.000 2.615 202 S HA 0.898 5.368 4.470 -0.000 0.000 0.268 202 S C -0.023 174.566 174.600 -0.018 0.000 1.146 202 S CA 0.020 58.215 58.200 -0.007 0.000 0.818 202 S CB 1.212 64.412 63.200 0.000 0.000 1.111 202 S HN 1.886 nan 8.310 nan 0.000 0.465 203 G N 0.794 109.586 108.800 -0.014 0.000 2.587 203 G HA2 0.020 3.980 3.960 -0.000 0.000 0.212 203 G HA3 0.020 3.980 3.960 -0.000 0.000 0.212 203 G C -1.213 173.635 174.900 -0.086 0.000 1.327 203 G CA -0.316 44.768 45.100 -0.026 0.000 0.898 203 G HN 1.014 nan 8.290 nan 0.000 0.551 204 Q N -0.617 119.079 119.800 -0.174 0.000 2.222 204 Q HA 0.605 4.944 4.340 -0.000 0.000 0.252 204 Q C 0.331 175.959 176.000 -0.619 0.000 0.926 204 Q CA -0.552 55.010 55.803 -0.402 0.000 0.899 204 Q CB 2.391 30.833 28.738 -0.494 0.000 1.250 204 Q HN 1.278 nan 8.270 nan 0.000 0.441 205 V N -1.102 118.435 119.914 -0.628 0.000 2.769 205 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 205 V C -1.281 174.400 176.094 -0.689 0.000 1.058 205 V CA -0.782 61.172 62.300 -0.577 0.000 0.952 205 V CB 0.894 32.557 31.823 -0.267 0.000 1.019 205 V HN 0.624 nan 8.190 nan 0.000 0.445 206 Y N 2.229 122.467 120.300 -0.105 0.000 2.524 206 Y HA 0.789 5.339 4.550 -0.000 0.000 0.344 206 Y C -0.193 175.698 175.900 -0.014 0.000 1.012 206 Y CA -1.128 56.944 58.100 -0.046 0.000 1.068 206 Y CB 2.023 40.458 38.460 -0.041 0.000 1.249 206 Y HN 0.585 nan 8.280 nan 0.000 0.468 207 L N 2.923 124.299 121.223 0.256 0.000 2.346 207 L HA 0.502 4.842 4.340 -0.000 0.000 0.276 207 L C -1.319 175.656 176.870 0.175 0.000 1.006 207 L CA -0.939 54.059 54.840 0.263 0.000 0.817 207 L CB 1.570 43.832 42.059 0.338 0.000 1.272 207 L HN 0.369 nan 8.230 nan 0.000 0.421 208 L N 2.637 123.956 121.223 0.159 0.000 2.296 208 L HA 0.467 4.807 4.340 -0.000 0.000 0.286 208 L C 0.037 176.894 176.870 -0.023 0.000 1.023 208 L CA 0.113 54.945 54.840 -0.014 0.000 0.812 208 L CB 1.779 43.809 42.059 -0.048 0.000 1.223 208 L HN 0.640 nan 8.230 nan 0.000 0.421 209 S N 2.781 118.367 115.700 -0.191 0.000 2.482 209 S HA 0.822 5.292 4.470 -0.000 0.000 0.303 209 S C -0.775 173.668 174.600 -0.262 0.000 1.091 209 S CA -0.614 57.544 58.200 -0.069 0.000 1.057 209 S CB 1.016 64.173 63.200 -0.071 0.000 1.031 209 S HN 0.183 nan 8.310 nan 0.000 0.485 210 F N 1.606 121.552 119.950 -0.008 0.000 2.522 210 F HA 0.746 5.273 4.527 -0.000 0.000 0.324 210 F C -0.190 175.611 175.800 0.001 0.000 1.077 210 F CA -1.372 56.621 58.000 -0.013 0.000 0.944 210 F CB 1.577 40.558 39.000 -0.032 0.000 1.175 210 F HN 0.609 nan 8.300 nan 0.000 0.468 211 I N 1.937 122.615 120.570 0.181 0.000 2.545 211 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 211 I C -0.748 175.377 176.117 0.014 0.000 1.040 211 I CA -0.010 61.345 61.300 0.093 0.000 1.068 211 I CB 1.608 39.687 38.000 0.131 0.000 1.251 211 I HN 0.646 nan 8.210 nan 0.000 0.424 212 S N 5.263 120.921 115.700 -0.071 0.000 2.615 212 S HA 0.941 5.411 4.470 -0.000 0.000 0.269 212 S C -0.980 173.462 174.600 -0.263 0.000 1.161 212 S CA -0.565 57.549 58.200 -0.144 0.000 0.817 212 S CB 1.025 64.170 63.200 -0.092 0.000 1.131 212 S HN 0.991 nan 8.310 nan 0.000 0.467 213 A N 0.213 122.804 122.820 -0.380 0.000 2.295 213 A HA 0.729 5.049 4.320 -0.000 0.000 0.318 213 A C 0.230 177.662 177.584 -0.253 0.000 1.134 213 A CA -0.652 51.046 52.037 -0.565 0.000 0.827 213 A CB 0.091 18.392 19.000 -1.166 0.000 1.136 213 A HN 1.032 nan 8.150 nan 0.000 0.493 214 C N 1.292 120.516 119.300 -0.126 0.000 2.403 214 C HA 0.427 4.887 4.460 -0.000 0.000 0.361 214 C C -0.902 174.103 174.990 0.025 0.000 1.274 214 C CA -0.508 58.495 59.018 -0.024 0.000 2.433 214 C CB 0.459 28.214 27.740 0.025 0.000 2.323 214 C HN 0.769 nan 8.230 nan 0.000 0.614 215 P HA -0.103 nan 4.420 nan 0.000 0.228 215 P C 0.921 178.251 177.300 0.051 0.000 1.151 215 P CA 1.241 64.359 63.100 0.030 0.000 0.770 215 P CB -0.104 31.601 31.700 0.009 0.000 0.786 216 D N -1.167 119.273 120.400 0.066 0.000 2.178 216 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 216 D C 0.469 176.788 176.300 0.032 0.000 0.980 216 D CA 0.325 54.347 54.000 0.036 0.000 0.842 216 D CB -0.265 40.570 40.800 0.058 0.000 0.948 216 D HN 0.041 nan 8.370 nan 0.000 0.472 217 F N 1.504 121.410 119.950 -0.072 0.000 2.628 217 F HA -0.016 4.511 4.527 -0.000 0.000 0.362 217 F C 0.763 176.526 175.800 -0.061 0.000 1.148 217 F CA 0.640 58.607 58.000 -0.055 0.000 1.352 217 F CB 0.460 39.453 39.000 -0.011 0.000 1.081 217 F HN -0.177 nan 8.300 nan 0.000 0.605 218 K N 5.051 125.232 120.400 -0.365 0.000 2.527 218 K HA 0.701 5.020 4.320 -0.000 0.000 0.260 218 K C -1.889 174.590 176.600 -0.202 0.000 0.937 218 K CA -0.967 55.209 56.287 -0.184 0.000 0.826 218 K CB 2.425 34.870 32.500 -0.092 0.000 1.359 218 K HN 0.493 nan 8.250 nan 0.000 0.434 219 L N 2.447 123.621 121.223 -0.081 0.000 2.470 219 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 219 L C -1.106 175.697 176.870 -0.111 0.000 0.964 219 L CA -0.656 54.141 54.840 -0.073 0.000 0.839 219 L CB 2.144 44.052 42.059 -0.252 0.000 1.276 219 L HN 0.684 nan 8.230 nan 0.000 0.403 220 R N 3.119 123.655 120.500 0.059 0.000 2.888 220 R HA 0.775 5.115 4.340 -0.000 0.000 0.264 220 R C -1.022 175.414 176.300 0.227 0.000 1.045 220 R CA -1.201 54.966 56.100 0.112 0.000 0.962 220 R CB 1.367 31.623 30.300 -0.073 0.000 1.210 220 R HN 0.465 nan 8.270 nan 0.000 0.479 221 L N 1.189 122.524 121.223 0.187 0.000 3.295 221 L HA -0.159 4.181 4.340 -0.000 0.000 0.686 221 L C -0.818 176.065 176.870 0.023 0.000 1.088 221 L CA -0.003 54.874 54.840 0.061 0.000 1.255 221 L CB -0.199 41.804 42.059 -0.094 0.000 1.713 221 L HN 0.831 nan 8.230 nan 0.000 0.868 222 M N 4.422 123.994 119.600 -0.047 0.000 2.248 222 M HA 0.235 4.715 4.480 -0.000 0.000 0.345 222 M C 0.289 176.462 176.300 -0.211 0.000 1.243 222 M CA 0.948 56.012 55.300 -0.392 0.000 1.090 222 M CB 0.310 32.701 32.600 -0.348 0.000 1.683 222 M HN 0.458 nan 8.290 nan 0.000 0.450 223 K N 2.587 122.866 120.400 -0.203 0.000 2.533 223 K HA 0.515 4.835 4.320 -0.000 0.000 0.284 223 K C -1.702 174.879 176.600 -0.031 0.000 1.025 223 K CA -1.032 55.201 56.287 -0.090 0.000 0.900 223 K CB 0.675 33.132 32.500 -0.072 0.000 1.519 223 K HN 0.367 nan 8.250 nan 0.000 0.432 224 D N 1.328 121.711 120.400 -0.028 0.000 2.345 224 D HA 0.198 4.838 4.640 -0.000 0.000 0.247 224 D C -0.326 175.905 176.300 -0.116 0.000 1.108 224 D CA 0.099 54.085 54.000 -0.023 0.000 0.894 224 D CB 1.335 42.127 40.800 -0.014 0.000 1.203 224 D HN 0.579 nan 8.370 nan 0.000 0.430 225 T N 1.046 115.466 114.554 -0.223 0.000 2.874 225 T HA 0.180 4.530 4.350 -0.000 0.000 0.281 225 T C 1.066 175.670 174.700 -0.160 0.000 0.994 225 T CA -0.608 61.314 62.100 -0.297 0.000 1.015 225 T CB 1.241 69.794 68.868 -0.524 0.000 1.028 225 T HN 0.263 nan 8.240 nan 0.000 0.523 226 Q N -0.037 119.681 119.800 -0.137 0.000 2.282 226 Q HA 0.089 4.429 4.340 -0.000 0.000 0.206 226 Q C 1.387 177.340 176.000 -0.077 0.000 0.878 226 Q CA 0.050 55.802 55.803 -0.085 0.000 0.944 226 Q CB 0.327 29.025 28.738 -0.066 0.000 1.100 226 Q HN 0.895 nan 8.270 nan 0.000 0.509 227 T N -1.763 112.729 114.554 -0.103 0.000 3.235 227 T HA 0.334 4.684 4.350 -0.000 0.000 0.251 227 T C 0.370 175.041 174.700 -0.048 0.000 1.060 227 T CA 0.002 62.057 62.100 -0.073 0.000 0.949 227 T CB 0.291 69.109 68.868 -0.084 0.000 1.020 227 T HN -0.006 nan 8.240 nan 0.000 0.564 228 I N 1.501 122.045 120.570 -0.044 0.000 2.752 228 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 228 I C -1.188 174.920 176.117 -0.015 0.000 1.507 228 I CA -0.226 61.063 61.300 -0.018 0.000 1.038 228 I CB 2.279 40.281 38.000 0.003 0.000 1.390 228 I HN 0.455 nan 8.210 nan 0.000 0.435 229 S N 6.048 121.743 115.700 -0.008 0.000 2.757 229 S HA 0.819 5.289 4.470 -0.000 0.000 0.285 229 S C -1.427 173.172 174.600 -0.003 0.000 1.196 229 S CA -0.657 57.539 58.200 -0.007 0.000 0.856 229 S CB 2.843 66.035 63.200 -0.013 0.000 1.212 229 S HN 0.750 nan 8.310 nan 0.000 0.516 230 Q N -0.961 118.837 119.800 -0.003 0.000 2.594 230 Q HA 0.463 4.803 4.340 -0.000 0.000 0.278 230 Q C -0.584 175.414 176.000 -0.002 0.000 0.961 230 Q CA -0.312 55.491 55.803 -0.001 0.000 0.844 230 Q CB 0.870 29.609 28.738 0.002 0.000 1.475 230 Q HN 0.922 nan 8.270 nan 0.000 0.389 231 T N -2.298 112.255 114.554 -0.002 0.000 3.015 231 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 231 T C -0.039 174.660 174.700 -0.001 0.000 1.057 231 T CA 0.715 62.814 62.100 -0.002 0.000 1.066 231 T CB 0.179 69.045 68.868 -0.003 0.000 0.959 231 T HN 0.530 nan 8.240 nan 0.000 0.488 232 D N 0.409 120.809 120.400 -0.000 0.000 2.596 232 D HA 0.644 5.284 4.640 -0.000 0.000 0.234 232 D C -0.910 175.391 176.300 0.002 0.000 1.181 232 D CA -0.578 53.422 54.000 0.001 0.000 0.856 232 D CB 2.242 43.042 40.800 0.000 0.000 1.498 232 D HN 0.367 nan 8.370 nan 0.000 0.446 233 A N 0.982 123.804 122.820 0.002 0.000 2.371 233 A HA 0.512 4.832 4.320 -0.000 0.000 0.257 233 A C 0.193 177.779 177.584 0.003 0.000 1.089 233 A CA -0.204 51.835 52.037 0.003 0.000 0.794 233 A CB 0.208 19.210 19.000 0.004 0.000 1.029 233 A HN 0.483 nan 8.150 nan 0.000 0.488 234 L N 1.017 122.242 121.223 0.003 0.000 2.439 234 L HA 0.582 4.922 4.340 -0.000 0.000 0.259 234 L C 1.009 177.880 176.870 0.002 0.000 1.129 234 L CA -0.286 54.555 54.840 0.003 0.000 0.803 234 L CB 1.332 43.393 42.059 0.004 0.000 1.161 234 L HN 0.959 nan 8.230 nan 0.000 0.462 235 T N -2.745 111.810 114.554 0.001 0.000 2.838 235 T HA 0.418 4.768 4.350 -0.000 0.000 0.292 235 T C -0.396 174.304 174.700 0.001 0.000 1.113 235 T CA -0.912 61.188 62.100 0.001 0.000 1.008 235 T CB 1.935 70.803 68.868 0.000 0.000 1.259 235 T HN 0.560 nan 8.240 nan 0.000 0.520 236 E N 0.000 120.200 120.200 0.000 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.400 56.400 0.000 0.000 0.976 236 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440