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 3ng1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFQQLSARLQ EAIGRLRGRG RITEEDLKAT LREIRRALMD ADVNLEVARD DATA SEQUENCE FVERVREEAL GKQVLESLTP AEVILATVYE ALKEALGGEA RLPVLKDRNL DATA SEQUENCE WFLVGLQGSG KTTTAAKLAL YYKGKGRRPL LVAADTQRPA AREQLRLLGE DATA SEQUENCE KVGVPVLEVM DGESPESIRR RVEEKARLEA RDLILVDTAG RLQIDEPLMG DATA SEQUENCE ELARLKEVLG PDEVLLVLDA MTGQEALSVA RAFDEKVGVT GLVLTKLDGD DATA SEQUENCE ARGGAALSAR HVTGKPIYFA GVSEKPEGLE PFYPERLAGR ILGM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.043 176.300 -0.429 0.000 1.140 1 M CA 0.000 55.020 55.300 -0.467 0.000 0.988 1 M CB 0.000 32.048 32.600 -0.919 0.000 1.302 2 F N -0.514 119.453 119.950 0.028 0.000 3.040 2 F HA -0.203 4.324 4.527 0.000 0.000 0.298 2 F C 0.947 176.757 175.800 0.016 0.000 0.948 2 F CA 1.018 59.030 58.000 0.021 0.000 1.022 2 F CB -2.714 36.302 39.000 0.026 0.000 1.023 2 F HN 0.897 nan 8.300 nan 0.000 0.742 3 Q N 0.034 119.918 119.800 0.141 0.000 2.084 3 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 3 Q C 2.387 178.434 176.000 0.079 0.000 0.978 3 Q CA 2.317 58.168 55.803 0.080 0.000 0.844 3 Q CB -0.205 28.562 28.738 0.048 0.000 0.898 3 Q HN 0.778 nan 8.270 nan 0.000 0.426 4 Q N -0.224 119.625 119.800 0.081 0.000 1.993 4 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 4 Q C 1.998 178.027 176.000 0.049 0.000 0.984 4 Q CA 1.477 57.312 55.803 0.053 0.000 0.837 4 Q CB -0.229 28.534 28.738 0.042 0.000 0.902 4 Q HN 0.384 nan 8.270 nan 0.000 0.423 5 L N 0.506 121.767 121.223 0.063 0.000 2.012 5 L HA -0.185 4.155 4.340 0.000 0.000 0.210 5 L C 2.272 179.178 176.870 0.059 0.000 1.073 5 L CA 2.134 56.995 54.840 0.035 0.000 0.748 5 L CB -0.814 41.254 42.059 0.015 0.000 0.891 5 L HN 0.139 nan 8.230 nan 0.000 0.431 6 S N -0.151 115.612 115.700 0.105 0.000 2.359 6 S HA -0.254 4.216 4.470 0.000 0.000 0.222 6 S C 2.087 176.725 174.600 0.063 0.000 1.038 6 S CA 1.446 59.704 58.200 0.096 0.000 1.051 6 S CB -0.845 62.415 63.200 0.100 0.000 0.944 6 S HN 0.716 nan 8.310 nan 0.000 0.433 7 A N 2.086 124.937 122.820 0.052 0.000 1.873 7 A HA -0.192 4.129 4.320 0.000 0.000 0.218 7 A C 2.168 179.770 177.584 0.031 0.000 1.193 7 A CA 1.617 53.677 52.037 0.037 0.000 0.629 7 A CB -0.619 18.400 19.000 0.031 0.000 0.826 7 A HN 0.441 nan 8.150 nan 0.000 0.447 8 R N -0.642 119.873 120.500 0.025 0.000 2.083 8 R HA -0.096 4.244 4.340 0.000 0.000 0.237 8 R C 2.177 178.489 176.300 0.019 0.000 1.137 8 R CA 1.514 57.623 56.100 0.015 0.000 0.951 8 R CB -0.709 29.591 30.300 0.001 0.000 0.851 8 R HN 0.533 nan 8.270 nan 0.000 0.434 9 L N 0.893 122.132 121.223 0.027 0.000 2.012 9 L HA -0.238 4.102 4.340 0.000 0.000 0.210 9 L C 2.589 179.490 176.870 0.051 0.000 1.073 9 L CA 1.589 56.455 54.840 0.043 0.000 0.748 9 L CB -0.482 41.615 42.059 0.063 0.000 0.891 9 L HN 0.304 nan 8.230 nan 0.000 0.431 10 Q N -0.799 119.031 119.800 0.049 0.000 2.167 10 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 10 Q C 2.143 178.163 176.000 0.034 0.000 0.970 10 Q CA 1.037 56.867 55.803 0.045 0.000 0.855 10 Q CB -0.039 28.724 28.738 0.042 0.000 0.911 10 Q HN 0.398 nan 8.270 nan 0.000 0.438 11 E N 0.662 120.879 120.200 0.028 0.000 2.107 11 E HA -0.121 4.229 4.350 0.000 0.000 0.191 11 E C 1.780 178.393 176.600 0.022 0.000 0.982 11 E CA 0.974 57.388 56.400 0.022 0.000 0.809 11 E CB 0.098 29.808 29.700 0.018 0.000 0.756 11 E HN 0.294 nan 8.360 nan 0.000 0.459 12 A N 1.335 124.169 122.820 0.024 0.000 1.898 12 A HA -0.078 4.242 4.320 0.000 0.000 0.216 12 A C 2.284 179.885 177.584 0.030 0.000 1.181 12 A CA 0.987 53.039 52.037 0.025 0.000 0.620 12 A CB -0.510 18.505 19.000 0.026 0.000 0.819 12 A HN 0.276 nan 8.150 nan 0.000 0.442 13 I N -0.323 120.269 120.570 0.037 0.000 2.315 13 I HA -0.156 4.014 4.170 0.000 0.000 0.248 13 I C 2.597 178.731 176.117 0.029 0.000 1.117 13 I CA 1.106 62.429 61.300 0.039 0.000 1.404 13 I CB -0.713 37.316 38.000 0.050 0.000 1.071 13 I HN 0.404 nan 8.210 nan 0.000 0.419 14 G N 0.836 109.652 108.800 0.026 0.000 2.471 14 G HA2 -0.194 3.767 3.960 0.000 0.000 0.219 14 G HA3 -0.194 3.767 3.960 0.000 0.000 0.219 14 G C 1.735 176.645 174.900 0.016 0.000 1.125 14 G CA 0.109 45.221 45.100 0.020 0.000 0.775 14 G HN 0.331 nan 8.290 nan 0.000 0.548 15 R N -0.344 120.166 120.500 0.017 0.000 2.241 15 R HA 0.079 4.419 4.340 0.000 0.000 0.224 15 R C 1.704 178.012 176.300 0.013 0.000 1.101 15 R CA 0.524 56.633 56.100 0.014 0.000 0.995 15 R CB -0.212 30.096 30.300 0.014 0.000 0.870 15 R HN 0.375 nan 8.270 nan 0.000 0.463 16 L N -0.256 120.976 121.223 0.015 0.000 2.607 16 L HA 0.181 4.521 4.340 0.000 0.000 0.228 16 L C 0.900 177.777 176.870 0.011 0.000 1.123 16 L CA -0.119 54.729 54.840 0.013 0.000 0.890 16 L CB 0.028 42.096 42.059 0.016 0.000 1.103 16 L HN -0.002 nan 8.230 nan 0.000 0.468 17 R N 0.390 120.897 120.500 0.011 0.000 2.486 17 R HA 0.437 4.778 4.340 0.000 0.000 0.286 17 R C 0.733 177.037 176.300 0.007 0.000 0.999 17 R CA 0.370 56.475 56.100 0.009 0.000 0.993 17 R CB 1.217 31.523 30.300 0.010 0.000 1.084 17 R HN 0.133 nan 8.270 nan 0.000 0.487 18 G N 3.262 112.066 108.800 0.005 0.000 2.273 18 G HA2 -0.324 3.636 3.960 0.000 0.000 0.280 18 G HA3 -0.324 3.636 3.960 0.000 0.000 0.280 18 G C 0.068 174.970 174.900 0.004 0.000 1.047 18 G CA 0.964 46.066 45.100 0.004 0.000 0.869 18 G HN 0.731 nan 8.290 nan 0.000 0.502 19 R N -1.324 119.179 120.500 0.004 0.000 2.569 19 R HA 0.535 4.875 4.340 0.000 0.000 0.429 19 R C 1.066 177.368 176.300 0.004 0.000 0.994 19 R CA 0.390 56.493 56.100 0.004 0.000 1.089 19 R CB -0.063 30.239 30.300 0.005 0.000 1.420 19 R HN 1.803 nan 8.270 nan 0.000 0.615 20 G N 1.872 110.673 108.800 0.003 0.000 2.641 20 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 20 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 20 G C -0.744 174.158 174.900 0.003 0.000 1.315 20 G CA -0.200 44.902 45.100 0.003 0.000 0.907 20 G HN 0.440 nan 8.290 nan 0.000 0.572 21 R N -0.232 120.270 120.500 0.003 0.000 2.623 21 R HA 0.369 4.709 4.340 0.000 0.000 0.271 21 R C 0.951 177.254 176.300 0.004 0.000 1.043 21 R CA 0.776 56.878 56.100 0.003 0.000 1.083 21 R CB 0.048 30.350 30.300 0.003 0.000 0.974 21 R HN 0.647 nan 8.270 nan 0.000 0.436 22 I N -1.941 118.632 120.570 0.005 0.000 2.822 22 I HA 0.492 4.662 4.170 0.000 0.000 0.312 22 I C 0.616 176.736 176.117 0.006 0.000 1.011 22 I CA -0.945 60.358 61.300 0.006 0.000 1.105 22 I CB 1.858 39.862 38.000 0.008 0.000 1.291 22 I HN 0.549 nan 8.210 nan 0.000 0.474 23 T N -1.418 113.140 114.554 0.006 0.000 2.880 23 T HA 0.321 4.671 4.350 0.000 0.000 0.279 23 T C 0.746 175.450 174.700 0.007 0.000 0.990 23 T CA -0.226 61.877 62.100 0.006 0.000 0.938 23 T CB 1.444 70.314 68.868 0.005 0.000 1.206 23 T HN 0.856 nan 8.240 nan 0.000 0.573 24 E N -0.246 119.957 120.200 0.006 0.000 2.106 24 E HA -0.148 4.202 4.350 0.000 0.000 0.192 24 E C 1.881 178.486 176.600 0.008 0.000 0.984 24 E CA 0.806 57.210 56.400 0.007 0.000 0.806 24 E CB 0.047 29.751 29.700 0.006 0.000 0.750 24 E HN 0.588 nan 8.360 nan 0.000 0.458 25 E N 0.777 120.981 120.200 0.007 0.000 2.152 25 E HA -0.142 4.208 4.350 0.000 0.000 0.192 25 E C 1.589 178.193 176.600 0.008 0.000 0.983 25 E CA 0.699 57.103 56.400 0.007 0.000 0.818 25 E CB -0.076 29.628 29.700 0.005 0.000 0.758 25 E HN 0.335 nan 8.360 nan 0.000 0.467 26 D N 0.647 121.052 120.400 0.008 0.000 2.117 26 D HA -0.132 4.508 4.640 0.000 0.000 0.198 26 D C 2.071 178.378 176.300 0.012 0.000 0.982 26 D CA 0.481 54.486 54.000 0.009 0.000 0.828 26 D CB -0.179 40.626 40.800 0.009 0.000 0.967 26 D HN 0.104 nan 8.370 nan 0.000 0.464 27 L N 1.395 122.626 121.223 0.012 0.000 2.017 27 L HA -0.131 4.209 4.340 0.000 0.000 0.208 27 L C 1.915 178.795 176.870 0.017 0.000 1.073 27 L CA 1.821 56.670 54.840 0.015 0.000 0.745 27 L CB -0.391 41.677 42.059 0.014 0.000 0.894 27 L HN -0.165 nan 8.230 nan 0.000 0.432 28 K N -0.516 119.893 120.400 0.014 0.000 2.097 28 K HA -0.111 4.209 4.320 0.000 0.000 0.206 28 K C 2.106 178.714 176.600 0.014 0.000 1.049 28 K CA 1.313 57.608 56.287 0.014 0.000 0.933 28 K CB -0.405 32.101 32.500 0.011 0.000 0.717 28 K HN 0.507 nan 8.250 nan 0.000 0.442 29 A N 0.751 123.578 122.820 0.012 0.000 1.908 29 A HA -0.189 4.131 4.320 0.000 0.000 0.218 29 A C 2.235 179.827 177.584 0.013 0.000 1.181 29 A CA 2.160 54.203 52.037 0.010 0.000 0.627 29 A CB -0.984 18.021 19.000 0.009 0.000 0.818 29 A HN 0.252 nan 8.150 nan 0.000 0.445 30 T N 0.284 114.848 114.554 0.017 0.000 2.777 30 T HA -0.051 4.299 4.350 0.000 0.000 0.266 30 T C 1.800 176.517 174.700 0.028 0.000 1.040 30 T CA 1.387 63.501 62.100 0.023 0.000 1.141 30 T CB -0.375 68.509 68.868 0.027 0.000 0.868 30 T HN 0.370 nan 8.240 nan 0.000 0.444 31 L N 0.353 121.594 121.223 0.031 0.000 2.079 31 L HA -0.111 4.229 4.340 0.000 0.000 0.210 31 L C 2.874 179.760 176.870 0.027 0.000 1.081 31 L CA 1.419 56.282 54.840 0.038 0.000 0.752 31 L CB -0.440 41.640 42.059 0.036 0.000 0.896 31 L HN 0.161 nan 8.230 nan 0.000 0.433 32 R N -0.285 120.225 120.500 0.016 0.000 2.081 32 R HA -0.146 4.194 4.340 0.000 0.000 0.235 32 R C 2.214 178.513 176.300 -0.001 0.000 1.131 32 R CA 1.216 57.319 56.100 0.006 0.000 0.960 32 R CB -0.181 30.121 30.300 0.004 0.000 0.856 32 R HN 0.427 nan 8.270 nan 0.000 0.436 33 E N 0.463 120.665 120.200 0.003 0.000 2.106 33 E HA -0.168 4.182 4.350 0.000 0.000 0.192 33 E C 2.049 178.642 176.600 -0.012 0.000 0.984 33 E CA 0.961 57.359 56.400 -0.003 0.000 0.806 33 E CB -0.031 29.672 29.700 0.005 0.000 0.750 33 E HN 0.358 nan 8.360 nan 0.000 0.458 34 I N 0.730 121.301 120.570 0.000 0.000 2.179 34 I HA -0.281 3.889 4.170 0.000 0.000 0.242 34 I C 2.687 178.765 176.117 -0.065 0.000 1.088 34 I CA 0.931 62.224 61.300 -0.012 0.000 1.357 34 I CB -0.194 37.838 38.000 0.054 0.000 1.051 34 I HN 0.005 nan 8.210 nan 0.000 0.409 35 R N 1.515 121.992 120.500 -0.038 0.000 2.080 35 R HA -0.234 4.106 4.340 0.000 0.000 0.236 35 R C 2.315 178.570 176.300 -0.074 0.000 1.137 35 R CA 1.890 57.956 56.100 -0.058 0.000 0.943 35 R CB -0.607 29.678 30.300 -0.024 0.000 0.846 35 R HN 0.084 nan 8.270 nan 0.000 0.431 36 R N 0.040 120.510 120.500 -0.050 0.000 2.117 36 R HA -0.061 4.279 4.340 0.000 0.000 0.243 36 R C 1.988 178.250 176.300 -0.063 0.000 1.143 36 R CA 1.894 57.965 56.100 -0.047 0.000 0.968 36 R CB -0.750 29.532 30.300 -0.030 0.000 0.863 36 R HN 0.382 nan 8.270 nan 0.000 0.444 37 A N 0.271 123.047 122.820 -0.073 0.000 1.873 37 A HA -0.090 4.230 4.320 0.000 0.000 0.215 37 A C 2.214 179.720 177.584 -0.130 0.000 1.186 37 A CA 1.458 53.444 52.037 -0.085 0.000 0.616 37 A CB -0.603 18.350 19.000 -0.078 0.000 0.823 37 A HN 0.349 nan 8.150 nan 0.000 0.442 38 L N -0.904 120.205 121.223 -0.191 0.000 2.083 38 L HA -0.213 4.127 4.340 0.000 0.000 0.209 38 L C 2.810 179.578 176.870 -0.171 0.000 1.083 38 L CA 1.093 55.783 54.840 -0.251 0.000 0.752 38 L CB -0.521 41.321 42.059 -0.361 0.000 0.899 38 L HN 0.353 nan 8.230 nan 0.000 0.433 39 M N -0.734 118.790 119.600 -0.127 0.000 2.159 39 M HA -0.179 4.302 4.480 0.000 0.000 0.263 39 M C 1.671 177.924 176.300 -0.078 0.000 1.063 39 M CA 1.540 56.785 55.300 -0.092 0.000 1.110 39 M CB -1.051 31.507 32.600 -0.069 0.000 1.374 39 M HN 0.184 nan 8.290 nan 0.000 0.411 40 D N 0.459 120.815 120.400 -0.073 0.000 2.312 40 D HA 0.028 4.668 4.640 0.000 0.000 0.211 40 D C 1.433 177.696 176.300 -0.062 0.000 0.964 40 D CA 0.770 54.736 54.000 -0.056 0.000 0.877 40 D CB 0.041 40.815 40.800 -0.044 0.000 0.924 40 D HN 0.302 nan 8.370 nan 0.000 0.515 41 A N 0.438 123.204 122.820 -0.091 0.000 2.337 41 A HA 0.068 4.388 4.320 0.000 0.000 0.227 41 A C 0.381 177.898 177.584 -0.112 0.000 1.259 41 A CA 0.098 52.071 52.037 -0.106 0.000 0.870 41 A CB -0.035 18.873 19.000 -0.155 0.000 0.927 41 A HN -0.002 nan 8.150 nan 0.000 0.497 42 D N -1.148 119.198 120.400 -0.089 0.000 2.723 42 D HA -0.132 4.508 4.640 0.000 0.000 0.236 42 D C -0.430 175.812 176.300 -0.097 0.000 1.138 42 D CA 0.816 54.769 54.000 -0.078 0.000 0.676 42 D CB -1.741 39.023 40.800 -0.061 0.000 1.069 42 D HN 0.193 nan 8.370 nan 0.000 0.430 43 V N 1.379 121.221 119.914 -0.120 0.000 2.607 43 V HA 0.163 4.284 4.120 0.000 0.000 0.289 43 V C 1.207 177.237 176.094 -0.108 0.000 1.053 43 V CA -0.743 61.477 62.300 -0.133 0.000 0.996 43 V CB 1.580 33.292 31.823 -0.185 0.000 0.995 43 V HN 0.407 nan 8.190 nan 0.000 0.476 44 N N 2.783 121.425 118.700 -0.097 0.000 2.357 44 N HA -0.066 4.674 4.740 0.000 0.000 0.257 44 N C 0.897 176.330 175.510 -0.129 0.000 1.250 44 N CA -0.195 52.798 53.050 -0.096 0.000 0.862 44 N CB 0.804 39.234 38.487 -0.094 0.000 1.066 44 N HN 0.628 nan 8.380 nan 0.000 0.468 45 L N 4.183 125.343 121.223 -0.106 0.000 2.013 45 L HA -0.195 4.145 4.340 0.000 0.000 0.212 45 L C 2.333 179.126 176.870 -0.127 0.000 1.073 45 L CA 1.898 56.679 54.840 -0.097 0.000 0.753 45 L CB -0.724 41.297 42.059 -0.064 0.000 0.890 45 L HN 0.708 nan 8.230 nan 0.000 0.432 46 E N -0.911 119.167 120.200 -0.203 0.000 2.077 46 E HA -0.165 4.185 4.350 0.000 0.000 0.193 46 E C 2.129 178.586 176.600 -0.238 0.000 0.989 46 E CA 1.652 57.906 56.400 -0.244 0.000 0.800 46 E CB -0.399 29.055 29.700 -0.411 0.000 0.746 46 E HN 0.332 nan 8.360 nan 0.000 0.452 47 V N 0.803 120.531 119.914 -0.310 0.000 2.295 47 V HA -0.282 3.838 4.120 0.000 0.000 0.246 47 V C 2.391 178.476 176.094 -0.014 0.000 1.049 47 V CA 1.951 64.164 62.300 -0.145 0.000 1.024 47 V CB -1.032 30.719 31.823 -0.120 0.000 0.648 47 V HN 0.439 nan 8.190 nan 0.000 0.447 48 A N -0.430 122.350 122.820 -0.067 0.000 1.933 48 A HA -0.215 4.105 4.320 0.000 0.000 0.218 48 A C 2.381 179.978 177.584 0.020 0.000 1.175 48 A CA 1.787 53.789 52.037 -0.059 0.000 0.628 48 A CB -0.457 18.477 19.000 -0.111 0.000 0.814 48 A HN 0.504 nan 8.150 nan 0.000 0.444 49 R N -0.365 120.132 120.500 -0.005 0.000 2.061 49 R HA -0.109 4.231 4.340 0.000 0.000 0.230 49 R C 1.757 178.084 176.300 0.046 0.000 1.140 49 R CA 1.546 57.653 56.100 0.012 0.000 0.940 49 R CB -0.425 29.867 30.300 -0.014 0.000 0.839 49 R HN 0.448 nan 8.270 nan 0.000 0.429 50 D N 0.203 120.624 120.400 0.035 0.000 2.123 50 D HA -0.198 4.442 4.640 0.000 0.000 0.196 50 D C 1.568 177.912 176.300 0.073 0.000 0.992 50 D CA 1.043 55.066 54.000 0.037 0.000 0.833 50 D CB -0.331 40.480 40.800 0.018 0.000 0.954 50 D HN 0.051 nan 8.370 nan 0.000 0.455 51 F N 1.557 121.481 119.950 -0.043 0.000 2.011 51 F HA -0.289 4.238 4.527 0.000 0.000 0.296 51 F C 2.418 178.204 175.800 -0.024 0.000 1.144 51 F CA 1.387 59.367 58.000 -0.035 0.000 1.185 51 F CB -0.598 38.376 39.000 -0.043 0.000 0.961 51 F HN -0.200 nan 8.300 nan 0.000 0.485 52 V N 0.529 120.663 119.914 0.366 0.000 2.392 52 V HA -0.300 3.820 4.120 0.000 0.000 0.249 52 V C 2.476 178.624 176.094 0.090 0.000 1.059 52 V CA 2.212 64.641 62.300 0.216 0.000 1.051 52 V CB -0.750 31.154 31.823 0.134 0.000 0.658 52 V HN 0.434 nan 8.190 nan 0.000 0.455 53 E N 1.282 121.519 120.200 0.061 0.000 2.058 53 E HA -0.269 4.081 4.350 0.000 0.000 0.194 53 E C 2.437 179.038 176.600 0.001 0.000 0.997 53 E CA 2.100 58.515 56.400 0.025 0.000 0.801 53 E CB -0.106 29.605 29.700 0.017 0.000 0.746 53 E HN 0.788 nan 8.360 nan 0.000 0.450 54 R N -0.197 120.288 120.500 -0.025 0.000 2.148 54 R HA 0.004 4.344 4.340 0.000 0.000 0.223 54 R C 2.376 178.640 176.300 -0.061 0.000 1.088 54 R CA 1.102 57.171 56.100 -0.053 0.000 0.985 54 R CB -0.617 29.630 30.300 -0.089 0.000 0.880 54 R HN -0.037 nan 8.270 nan 0.000 0.451 55 V N 1.750 121.626 119.914 -0.064 0.000 2.343 55 V HA -0.227 3.894 4.120 0.000 0.000 0.247 55 V C 2.774 178.865 176.094 -0.005 0.000 1.051 55 V CA 2.223 64.497 62.300 -0.043 0.000 1.036 55 V CB -0.679 31.148 31.823 0.007 0.000 0.654 55 V HN 0.430 nan 8.190 nan 0.000 0.451 56 R N -0.100 120.405 120.500 0.009 0.000 2.062 56 R HA -0.142 4.198 4.340 0.000 0.000 0.231 56 R C 2.321 178.623 176.300 0.004 0.000 1.136 56 R CA 1.566 57.673 56.100 0.012 0.000 0.948 56 R CB -0.206 30.104 30.300 0.018 0.000 0.845 56 R HN 0.437 nan 8.270 nan 0.000 0.430 57 E N 0.798 120.997 120.200 -0.002 0.000 2.051 57 E HA -0.229 4.121 4.350 0.000 0.000 0.192 57 E C 1.790 178.386 176.600 -0.007 0.000 0.991 57 E CA 1.354 57.752 56.400 -0.004 0.000 0.799 57 E CB -0.223 29.474 29.700 -0.006 0.000 0.748 57 E HN 0.530 nan 8.360 nan 0.000 0.449 58 E N 0.418 120.610 120.200 -0.013 0.000 2.106 58 E HA -0.130 4.220 4.350 0.000 0.000 0.192 58 E C 1.936 178.532 176.600 -0.006 0.000 0.984 58 E CA 0.909 57.301 56.400 -0.013 0.000 0.806 58 E CB 0.034 29.720 29.700 -0.023 0.000 0.750 58 E HN 0.177 nan 8.360 nan 0.000 0.458 59 A N 0.955 123.772 122.820 -0.004 0.000 1.873 59 A HA -0.130 4.190 4.320 0.000 0.000 0.215 59 A C 2.174 179.760 177.584 0.003 0.000 1.186 59 A CA 1.010 53.049 52.037 0.002 0.000 0.616 59 A CB -0.650 18.355 19.000 0.008 0.000 0.823 59 A HN 0.285 nan 8.150 nan 0.000 0.442 60 L N -0.553 120.671 121.223 0.003 0.000 2.046 60 L HA -0.141 4.199 4.340 0.000 0.000 0.208 60 L C 2.737 179.607 176.870 0.001 0.000 1.077 60 L CA 1.130 55.971 54.840 0.003 0.000 0.747 60 L CB -0.788 41.273 42.059 0.003 0.000 0.896 60 L HN 0.495 nan 8.230 nan 0.000 0.432 61 G N -0.408 108.391 108.800 -0.000 0.000 2.535 61 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 61 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 61 G C 1.395 176.294 174.900 -0.001 0.000 1.122 61 G CA 0.351 45.450 45.100 -0.001 0.000 0.769 61 G HN 0.320 nan 8.290 nan 0.000 0.549 62 K N -0.165 120.235 120.400 -0.000 0.000 2.498 62 K HA 0.166 4.487 4.320 0.000 0.000 0.207 62 K C 0.385 176.986 176.600 0.000 0.000 1.033 62 K CA -0.250 56.037 56.287 -0.000 0.000 1.138 62 K CB 0.541 33.041 32.500 0.000 0.000 0.860 62 K HN 0.022 nan 8.250 nan 0.000 0.490 63 Q N -0.514 119.287 119.800 0.001 0.000 2.453 63 Q HA -0.185 4.155 4.340 0.000 0.000 0.294 63 Q C 0.833 176.834 176.000 0.002 0.000 1.295 63 Q CA 0.555 56.359 55.803 0.001 0.000 0.853 63 Q CB -2.485 26.253 28.738 0.000 0.000 1.193 63 Q HN 0.275 nan 8.270 nan 0.000 0.461 64 V N -0.599 119.317 119.914 0.003 0.000 2.469 64 V HA -0.222 3.898 4.120 0.000 0.000 0.251 64 V C 1.416 177.513 176.094 0.005 0.000 1.064 64 V CA 2.295 64.597 62.300 0.005 0.000 1.066 64 V CB -0.079 31.748 31.823 0.007 0.000 0.667 64 V HN 0.671 nan 8.190 nan 0.000 0.461 65 L N -0.414 120.812 121.223 0.004 0.000 2.552 65 L HA 0.056 4.396 4.340 0.000 0.000 0.227 65 L C 1.930 178.802 176.870 0.003 0.000 1.146 65 L CA 0.983 55.825 54.840 0.004 0.000 0.858 65 L CB -0.299 41.762 42.059 0.004 0.000 0.969 65 L HN 0.457 nan 8.230 nan 0.000 0.451 66 E N -1.416 118.785 120.200 0.003 0.000 2.562 66 E HA 0.078 4.428 4.350 0.000 0.000 0.214 66 E C 0.536 177.137 176.600 0.001 0.000 0.979 66 E CA -0.178 56.223 56.400 0.002 0.000 1.002 66 E CB 0.875 30.576 29.700 0.001 0.000 1.048 66 E HN 0.089 nan 8.360 nan 0.000 0.488 67 S N 0.602 116.303 115.700 0.002 0.000 2.580 67 S HA 0.181 4.651 4.470 0.000 0.000 0.274 67 S C 0.874 175.475 174.600 0.001 0.000 1.329 67 S CA -0.368 57.832 58.200 0.001 0.000 1.036 67 S CB 0.657 63.858 63.200 0.002 0.000 0.919 67 S HN 0.187 nan 8.310 nan 0.000 0.515 68 L N 3.186 124.409 121.223 0.000 0.000 2.509 68 L HA 0.167 4.507 4.340 0.000 0.000 0.222 68 L C 1.069 177.939 176.870 0.001 0.000 1.123 68 L CA 0.398 55.238 54.840 0.000 0.000 0.856 68 L CB -0.006 42.053 42.059 -0.001 0.000 0.985 68 L HN 0.798 nan 8.230 nan 0.000 0.456 69 T N -4.607 109.947 114.554 0.000 0.000 3.514 69 T HA 0.299 4.650 4.350 0.000 0.000 0.259 69 T C -2.144 172.558 174.700 0.002 0.000 1.466 69 T CA -1.328 60.772 62.100 0.001 0.000 1.562 69 T CB 0.549 69.416 68.868 -0.002 0.000 0.924 69 T HN -0.171 nan 8.240 nan 0.000 0.678 70 P HA -0.101 nan 4.420 nan 0.000 0.215 70 P C 1.921 179.227 177.300 0.011 0.000 1.157 70 P CA 1.429 64.533 63.100 0.007 0.000 0.874 70 P CB -0.072 31.633 31.700 0.008 0.000 0.790 71 A N -0.291 122.535 122.820 0.011 0.000 1.940 71 A HA -0.241 4.079 4.320 0.000 0.000 0.219 71 A C 2.168 179.761 177.584 0.015 0.000 1.176 71 A CA 1.880 53.926 52.037 0.016 0.000 0.631 71 A CB -1.220 17.788 19.000 0.015 0.000 0.814 71 A HN 0.086 nan 8.150 nan 0.000 0.446 72 E N -0.440 119.765 120.200 0.008 0.000 2.106 72 E HA -0.064 4.286 4.350 0.000 0.000 0.192 72 E C 2.067 178.669 176.600 0.004 0.000 0.984 72 E CA 1.036 57.438 56.400 0.003 0.000 0.806 72 E CB -0.542 29.155 29.700 -0.005 0.000 0.750 72 E HN 0.342 nan 8.360 nan 0.000 0.458 73 V N 0.988 120.905 119.914 0.005 0.000 2.307 73 V HA -0.218 3.902 4.120 0.000 0.000 0.245 73 V C 2.113 178.216 176.094 0.015 0.000 1.045 73 V CA 1.166 63.470 62.300 0.006 0.000 1.024 73 V CB -0.346 31.480 31.823 0.006 0.000 0.651 73 V HN 0.255 nan 8.190 nan 0.000 0.449 74 I N -0.276 120.306 120.570 0.021 0.000 2.286 74 I HA -0.198 3.972 4.170 0.000 0.000 0.248 74 I C 2.382 178.526 176.117 0.045 0.000 1.115 74 I CA 1.564 62.883 61.300 0.031 0.000 1.392 74 I CB -1.153 36.868 38.000 0.034 0.000 1.065 74 I HN 0.327 nan 8.210 nan 0.000 0.418 75 L N 1.379 122.628 121.223 0.043 0.000 2.083 75 L HA -0.116 4.224 4.340 0.000 0.000 0.209 75 L C 2.514 179.429 176.870 0.076 0.000 1.083 75 L CA 2.145 57.020 54.840 0.059 0.000 0.752 75 L CB -0.828 41.253 42.059 0.037 0.000 0.899 75 L HN 0.175 nan 8.230 nan 0.000 0.433 76 A N -1.160 121.687 122.820 0.045 0.000 1.898 76 A HA -0.186 4.134 4.320 0.000 0.000 0.216 76 A C 2.363 180.005 177.584 0.096 0.000 1.181 76 A CA 2.148 54.216 52.037 0.052 0.000 0.620 76 A CB -1.303 17.702 19.000 0.007 0.000 0.819 76 A HN 0.612 nan 8.150 nan 0.000 0.442 77 T N -2.835 111.748 114.554 0.048 0.000 2.867 77 T HA -0.065 4.285 4.350 0.000 0.000 0.268 77 T C 1.666 176.346 174.700 -0.033 0.000 1.057 77 T CA 1.436 63.541 62.100 0.009 0.000 1.136 77 T CB -0.598 68.265 68.868 -0.009 0.000 0.874 77 T HN 0.042 nan 8.240 nan 0.000 0.466 78 V N 0.743 120.669 119.914 0.020 0.000 2.427 78 V HA -0.060 4.060 4.120 0.000 0.000 0.248 78 V C 2.251 178.348 176.094 0.006 0.000 1.051 78 V CA 1.655 63.963 62.300 0.014 0.000 1.048 78 V CB -0.958 30.951 31.823 0.143 0.000 0.666 78 V HN 0.635 nan 8.190 nan 0.000 0.456 79 Y N 1.257 121.542 120.300 -0.024 0.000 2.181 79 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 79 Y C 2.547 178.416 175.900 -0.053 0.000 1.146 79 Y CA 1.937 60.031 58.100 -0.010 0.000 1.164 79 Y CB -0.071 38.387 38.460 -0.003 0.000 0.982 79 Y HN 0.220 nan 8.280 nan 0.000 0.515 80 E N 0.520 120.675 120.200 -0.076 0.000 2.072 80 E HA -0.159 4.191 4.350 0.000 0.000 0.191 80 E C 2.426 178.848 176.600 -0.297 0.000 0.985 80 E CA 1.093 57.388 56.400 -0.176 0.000 0.801 80 E CB -0.614 29.072 29.700 -0.024 0.000 0.750 80 E HN 0.603 nan 8.360 nan 0.000 0.452 81 A N 1.076 123.645 122.820 -0.418 0.000 1.933 81 A HA -0.108 4.212 4.320 0.000 0.000 0.218 81 A C 2.344 179.569 177.584 -0.599 0.000 1.175 81 A CA 0.871 52.483 52.037 -0.710 0.000 0.628 81 A CB -0.585 17.572 19.000 -1.405 0.000 0.814 81 A HN 0.176 nan 8.150 nan 0.000 0.444 82 L N -0.780 120.213 121.223 -0.384 0.000 2.056 82 L HA -0.162 4.178 4.340 0.000 0.000 0.207 82 L C 2.656 179.463 176.870 -0.105 0.000 1.078 82 L CA 1.846 56.687 54.840 0.002 0.000 0.749 82 L CB -0.306 41.793 42.059 0.067 0.000 0.901 82 L HN 0.493 nan 8.230 nan 0.000 0.433 83 K N 0.151 120.366 120.400 -0.309 0.000 2.063 83 K HA -0.276 4.044 4.320 0.000 0.000 0.208 83 K C 1.992 178.518 176.600 -0.123 0.000 1.048 83 K CA 1.809 57.926 56.287 -0.283 0.000 0.928 83 K CB -0.035 32.191 32.500 -0.456 0.000 0.713 83 K HN 0.303 nan 8.250 nan 0.000 0.442 84 E N 0.040 120.166 120.200 -0.123 0.000 2.031 84 E HA -0.200 4.150 4.350 0.000 0.000 0.193 84 E C 1.859 178.458 176.600 -0.000 0.000 0.994 84 E CA 1.118 57.483 56.400 -0.059 0.000 0.800 84 E CB -0.219 29.433 29.700 -0.080 0.000 0.752 84 E HN 0.412 nan 8.360 nan 0.000 0.447 85 A N 1.020 123.855 122.820 0.026 0.000 1.986 85 A HA -0.169 4.151 4.320 0.000 0.000 0.220 85 A C 2.148 179.787 177.584 0.092 0.000 1.171 85 A CA 1.390 53.479 52.037 0.087 0.000 0.640 85 A CB -0.591 18.516 19.000 0.178 0.000 0.811 85 A HN 0.345 nan 8.150 nan 0.000 0.451 86 L N -2.054 119.233 121.223 0.106 0.000 2.558 86 L HA 0.269 4.609 4.340 0.000 0.000 0.225 86 L C 1.611 178.608 176.870 0.212 0.000 1.128 86 L CA 0.589 55.550 54.840 0.203 0.000 0.868 86 L CB 0.072 42.268 42.059 0.228 0.000 1.006 86 L HN 0.571 nan 8.230 nan 0.000 0.454 87 G N -1.683 107.179 108.800 0.104 0.000 2.227 87 G HA2 -0.029 3.931 3.960 0.000 0.000 0.168 87 G HA3 -0.029 3.931 3.960 0.000 0.000 0.168 87 G C 0.783 175.715 174.900 0.054 0.000 1.006 87 G CA -0.331 44.818 45.100 0.081 0.000 0.684 87 G HN 0.542 nan 8.290 nan 0.000 0.489 88 G N 0.485 109.302 108.800 0.028 0.000 2.889 88 G HA2 -0.256 3.704 3.960 0.000 0.000 0.308 88 G HA3 -0.256 3.704 3.960 0.000 0.000 0.308 88 G C 0.300 175.217 174.900 0.029 0.000 1.248 88 G CA 1.486 46.591 45.100 0.009 0.000 0.982 88 G HN 1.803 nan 8.290 nan 0.000 0.571 89 E N 1.525 121.750 120.200 0.042 0.000 2.277 89 E HA 0.620 4.970 4.350 0.000 0.000 0.274 89 E C 0.498 177.142 176.600 0.073 0.000 1.022 89 E CA -0.225 56.208 56.400 0.056 0.000 0.853 89 E CB 1.220 30.949 29.700 0.050 0.000 1.086 89 E HN 1.118 nan 8.360 nan 0.000 0.397 90 A N 4.271 127.143 122.820 0.087 0.000 2.386 90 A HA 0.447 4.767 4.320 0.000 0.000 0.248 90 A C -0.324 177.300 177.584 0.067 0.000 1.082 90 A CA -0.325 51.762 52.037 0.084 0.000 0.789 90 A CB 0.334 19.397 19.000 0.105 0.000 1.025 90 A HN 0.767 nan 8.150 nan 0.000 0.490 91 R N 0.944 121.481 120.500 0.062 0.000 2.680 91 R HA 0.784 5.124 4.340 0.000 0.000 0.269 91 R C -1.910 174.411 176.300 0.035 0.000 1.026 91 R CA -0.768 55.375 56.100 0.071 0.000 0.889 91 R CB 1.193 31.574 30.300 0.135 0.000 1.241 91 R HN 0.537 nan 8.270 nan 0.000 0.463 92 L N 0.738 121.887 121.223 -0.123 0.000 2.415 92 L HA 0.549 4.890 4.340 0.000 0.000 0.256 92 L C -2.427 174.127 176.870 -0.527 0.000 1.010 92 L CA -2.538 52.041 54.840 -0.435 0.000 0.826 92 L CB 2.805 44.711 42.059 -0.256 0.000 1.405 92 L HN 0.414 nan 8.230 nan 0.000 0.410 93 P HA -0.024 nan 4.420 nan 0.000 0.267 93 P C -0.753 176.490 177.300 -0.095 0.000 1.200 93 P CA -0.094 62.680 63.100 -0.543 0.000 0.772 93 P CB 0.617 31.849 31.700 -0.780 0.000 0.855 94 V N 5.154 125.049 119.914 -0.032 0.000 2.408 94 V HA 0.202 4.322 4.120 0.000 0.000 0.267 94 V C -0.344 175.825 176.094 0.126 0.000 1.047 94 V CA -0.359 61.974 62.300 0.056 0.000 0.937 94 V CB -0.608 31.237 31.823 0.037 0.000 0.999 94 V HN 0.269 nan 8.190 nan 0.000 0.472 95 L N 7.458 128.779 121.223 0.165 0.000 2.395 95 L HA 0.521 4.861 4.340 0.000 0.000 0.269 95 L C 0.410 177.336 176.870 0.094 0.000 1.133 95 L CA 0.016 54.953 54.840 0.161 0.000 0.812 95 L CB 0.897 43.040 42.059 0.140 0.000 1.125 95 L HN 0.646 nan 8.230 nan 0.000 0.452 96 K N 0.602 121.043 120.400 0.070 0.000 2.246 96 K HA 0.366 4.686 4.320 0.000 0.000 0.239 96 K C 0.043 176.652 176.600 0.015 0.000 1.089 96 K CA -0.818 55.495 56.287 0.043 0.000 0.892 96 K CB 0.586 33.113 32.500 0.045 0.000 1.334 96 K HN 0.292 nan 8.250 nan 0.000 0.507 97 D N 0.160 120.565 120.400 0.008 0.000 2.144 97 D HA -0.102 4.538 4.640 0.000 0.000 0.200 97 D C 0.118 176.404 176.300 -0.023 0.000 0.978 97 D CA 1.261 55.258 54.000 -0.005 0.000 0.833 97 D CB 0.304 41.104 40.800 -0.001 0.000 0.961 97 D HN 0.094 nan 8.370 nan 0.000 0.470 98 R N 1.086 121.576 120.500 -0.018 0.000 2.439 98 R HA 0.352 4.692 4.340 0.000 0.000 0.310 98 R C -1.760 174.521 176.300 -0.032 0.000 0.955 98 R CA -0.454 55.626 56.100 -0.032 0.000 0.853 98 R CB 0.468 30.759 30.300 -0.015 0.000 1.171 98 R HN -0.048 nan 8.270 nan 0.000 0.449 99 N N 3.694 122.337 118.700 -0.095 0.000 2.296 99 N HA 0.425 5.165 4.740 0.000 0.000 0.294 99 N C -1.330 174.070 175.510 -0.184 0.000 1.033 99 N CA -0.617 52.364 53.050 -0.115 0.000 0.839 99 N CB 2.734 41.057 38.487 -0.273 0.000 1.395 99 N HN 0.446 nan 8.380 nan 0.000 0.479 100 L N 2.182 123.412 121.223 0.011 0.000 2.372 100 L HA 0.664 5.004 4.340 0.000 0.000 0.274 100 L C -1.645 175.447 176.870 0.370 0.000 0.988 100 L CA -0.529 54.357 54.840 0.077 0.000 0.833 100 L CB 0.769 42.892 42.059 0.107 0.000 1.236 100 L HN 0.518 nan 8.230 nan 0.000 0.410 101 W N 3.788 125.141 121.300 0.088 0.000 2.689 101 W HA 0.493 5.154 4.660 0.001 0.000 0.340 101 W C -0.814 175.909 176.519 0.341 0.000 1.060 101 W CA -1.218 56.206 57.345 0.130 0.000 1.218 101 W CB 1.351 30.845 29.460 0.056 0.000 1.410 101 W HN 0.148 nan 8.180 nan 0.000 0.528 102 F N 2.250 122.336 119.950 0.227 0.000 2.436 102 F HA 0.499 5.026 4.527 0.000 0.000 0.340 102 F C -0.214 175.650 175.800 0.107 0.000 1.113 102 F CA -1.765 56.315 58.000 0.133 0.000 1.022 102 F CB 1.013 40.071 39.000 0.097 0.000 1.128 102 F HN -0.172 nan 8.300 nan 0.000 0.466 103 L N 5.062 126.400 121.223 0.192 0.000 2.294 103 L HA 0.601 4.942 4.340 0.000 0.000 0.283 103 L C -0.379 176.514 176.870 0.039 0.000 1.015 103 L CA -0.613 54.287 54.840 0.100 0.000 0.831 103 L CB 1.257 43.355 42.059 0.065 0.000 1.217 103 L HN 0.424 nan 8.230 nan 0.000 0.420 104 V N 0.336 120.251 119.914 0.001 0.000 2.919 104 V HA 1.132 5.252 4.120 0.000 0.000 0.316 104 V C 0.111 176.025 176.094 -0.300 0.000 1.077 104 V CA -0.163 62.099 62.300 -0.062 0.000 0.977 104 V CB 1.541 33.387 31.823 0.038 0.000 1.039 104 V HN 0.819 nan 8.190 nan 0.000 0.441 105 G N 1.222 109.828 108.800 -0.323 0.000 2.337 105 G HA2 0.322 4.282 3.960 0.000 0.000 0.298 105 G HA3 0.322 4.282 3.960 0.000 0.000 0.298 105 G C -1.559 173.354 174.900 0.023 0.000 1.335 105 G CA -0.822 44.051 45.100 -0.379 0.000 0.875 105 G HN 0.963 nan 8.290 nan 0.000 0.579 106 L N 0.711 121.965 121.223 0.052 0.000 2.439 106 L HA 0.456 4.796 4.340 0.000 0.000 0.261 106 L C 1.193 178.094 176.870 0.052 0.000 1.153 106 L CA -0.672 54.234 54.840 0.111 0.000 0.808 106 L CB 1.348 43.468 42.059 0.101 0.000 1.126 106 L HN 0.775 nan 8.230 nan 0.000 0.460 107 Q N 1.281 121.112 119.800 0.052 0.000 2.289 107 Q HA 0.246 4.586 4.340 0.000 0.000 0.273 107 Q C 0.672 176.685 176.000 0.022 0.000 1.029 107 Q CA 0.710 56.531 55.803 0.030 0.000 0.896 107 Q CB 0.625 29.380 28.738 0.027 0.000 1.182 107 Q HN 0.873 nan 8.270 nan 0.000 0.385 108 G N 2.616 111.424 108.800 0.013 0.000 2.179 108 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 108 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 108 G C 0.628 175.532 174.900 0.007 0.000 0.990 108 G CA 0.411 45.517 45.100 0.011 0.000 0.646 108 G HN 0.918 nan 8.290 nan 0.000 0.517 109 S N -0.193 115.508 115.700 0.002 0.000 2.527 109 S HA 0.422 4.893 4.470 0.000 0.000 0.222 109 S C 2.123 176.716 174.600 -0.010 0.000 0.985 109 S CA 1.457 59.651 58.200 -0.009 0.000 0.921 109 S CB 0.327 63.511 63.200 -0.028 0.000 0.772 109 S HN 2.362 nan 8.310 nan 0.000 0.529 110 G N 1.494 110.290 108.800 -0.005 0.000 2.163 110 G HA2 -0.280 3.680 3.960 0.000 0.000 0.213 110 G HA3 -0.280 3.680 3.960 0.000 0.000 0.213 110 G C 0.644 175.540 174.900 -0.007 0.000 0.991 110 G CA 0.377 45.475 45.100 -0.003 0.000 0.653 110 G HN 0.516 nan 8.290 nan 0.000 0.518 111 K N 0.035 120.427 120.400 -0.014 0.000 2.001 111 K HA -0.147 4.173 4.320 0.000 0.000 0.214 111 K C 2.524 179.119 176.600 -0.007 0.000 1.050 111 K CA 2.410 58.687 56.287 -0.017 0.000 0.934 111 K CB -0.417 32.070 32.500 -0.023 0.000 0.718 111 K HN 0.315 nan 8.250 nan 0.000 0.443 112 T N 0.364 114.915 114.554 -0.005 0.000 2.652 112 T HA -0.158 4.193 4.350 0.000 0.000 0.267 112 T C 1.869 176.568 174.700 -0.001 0.000 1.039 112 T CA 2.196 64.294 62.100 -0.004 0.000 1.153 112 T CB -0.607 68.259 68.868 -0.003 0.000 0.863 112 T HN 0.611 nan 8.240 nan 0.000 0.428 113 T N 0.543 115.097 114.554 0.000 0.000 2.746 113 T HA -0.130 4.221 4.350 0.000 0.000 0.267 113 T C 2.119 176.820 174.700 0.001 0.000 1.039 113 T CA 1.689 63.791 62.100 0.003 0.000 1.142 113 T CB -1.121 67.750 68.868 0.005 0.000 0.866 113 T HN 0.289 nan 8.240 nan 0.000 0.444 114 T N 2.168 116.720 114.554 -0.003 0.000 2.720 114 T HA 0.010 4.360 4.350 0.000 0.000 0.268 114 T C 2.470 177.162 174.700 -0.012 0.000 1.037 114 T CA 1.280 63.373 62.100 -0.012 0.000 1.144 114 T CB -0.831 68.029 68.868 -0.012 0.000 0.864 114 T HN 0.599 nan 8.240 nan 0.000 0.444 115 A N 1.536 124.357 122.820 0.002 0.000 1.892 115 A HA 0.015 4.335 4.320 0.000 0.000 0.218 115 A C 2.654 180.243 177.584 0.009 0.000 1.188 115 A CA 2.128 54.172 52.037 0.012 0.000 0.631 115 A CB -1.220 17.786 19.000 0.009 0.000 0.822 115 A HN 0.532 nan 8.150 nan 0.000 0.447 116 A N -0.559 122.264 122.820 0.006 0.000 1.877 116 A HA -0.151 4.169 4.320 0.000 0.000 0.216 116 A C 2.133 179.729 177.584 0.020 0.000 1.186 116 A CA 1.830 53.873 52.037 0.010 0.000 0.620 116 A CB -0.463 18.542 19.000 0.008 0.000 0.822 116 A HN 0.535 nan 8.150 nan 0.000 0.443 117 K N -1.024 119.384 120.400 0.014 0.000 2.097 117 K HA -0.104 4.216 4.320 0.000 0.000 0.206 117 K C 1.847 178.466 176.600 0.031 0.000 1.049 117 K CA 1.231 57.531 56.287 0.022 0.000 0.933 117 K CB -0.305 32.200 32.500 0.008 0.000 0.717 117 K HN 0.341 nan 8.250 nan 0.000 0.442 118 L N 0.900 122.119 121.223 -0.006 0.000 2.083 118 L HA -0.121 4.219 4.340 0.000 0.000 0.209 118 L C 2.170 179.144 176.870 0.172 0.000 1.083 118 L CA 1.648 56.492 54.840 0.007 0.000 0.752 118 L CB -0.713 41.326 42.059 -0.033 0.000 0.899 118 L HN 0.114 nan 8.230 nan 0.000 0.433 119 A N -0.962 121.913 122.820 0.091 0.000 1.877 119 A HA -0.207 4.113 4.320 0.000 0.000 0.216 119 A C 2.219 179.859 177.584 0.092 0.000 1.186 119 A CA 1.851 53.933 52.037 0.075 0.000 0.620 119 A CB -0.950 18.063 19.000 0.022 0.000 0.822 119 A HN 0.415 nan 8.150 nan 0.000 0.443 120 L N -1.515 119.755 121.223 0.077 0.000 2.046 120 L HA -0.146 4.194 4.340 0.000 0.000 0.208 120 L C 2.283 179.196 176.870 0.070 0.000 1.077 120 L CA 2.423 57.299 54.840 0.061 0.000 0.747 120 L CB -1.014 41.077 42.059 0.053 0.000 0.896 120 L HN 0.535 nan 8.230 nan 0.000 0.432 121 Y N -0.835 119.454 120.300 -0.018 0.000 2.070 121 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 121 Y C 2.310 178.141 175.900 -0.115 0.000 1.148 121 Y CA 2.276 60.328 58.100 -0.081 0.000 1.125 121 Y CB -0.714 37.652 38.460 -0.156 0.000 0.975 121 Y HN 0.267 nan 8.280 nan 0.000 0.492 122 Y N 0.676 121.001 120.300 0.042 0.000 2.352 122 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 122 Y C 2.585 178.419 175.900 -0.110 0.000 1.136 122 Y CA 1.690 59.753 58.100 -0.061 0.000 1.227 122 Y CB -0.395 38.074 38.460 0.015 0.000 0.991 122 Y HN 0.148 nan 8.280 nan 0.000 0.545 123 K N 0.139 120.569 120.400 0.051 0.000 2.057 123 K HA -0.126 4.194 4.320 0.000 0.000 0.207 123 K C 2.205 178.777 176.600 -0.046 0.000 1.049 123 K CA 1.450 57.739 56.287 0.004 0.000 0.931 123 K CB -0.621 31.882 32.500 0.005 0.000 0.714 123 K HN 0.355 nan 8.250 nan 0.000 0.440 124 G N 0.564 109.303 108.800 -0.102 0.000 2.679 124 G HA2 -0.114 3.846 3.960 0.000 0.000 0.212 124 G HA3 -0.114 3.846 3.960 0.000 0.000 0.212 124 G C 1.021 175.818 174.900 -0.172 0.000 1.137 124 G CA 0.154 45.176 45.100 -0.130 0.000 0.787 124 G HN 0.176 nan 8.290 nan 0.000 0.534 125 K N 0.116 120.399 120.400 -0.195 0.000 2.399 125 K HA 0.224 4.544 4.320 0.000 0.000 0.204 125 K C 1.230 177.801 176.600 -0.048 0.000 1.023 125 K CA 0.337 56.526 56.287 -0.164 0.000 1.127 125 K CB 0.882 33.230 32.500 -0.253 0.000 0.856 125 K HN 0.280 nan 8.250 nan 0.000 0.514 126 G N 2.360 111.140 108.800 -0.033 0.000 2.142 126 G HA2 -0.197 3.763 3.960 0.000 0.000 0.225 126 G HA3 -0.197 3.763 3.960 0.000 0.000 0.225 126 G C -0.208 174.695 174.900 0.005 0.000 1.015 126 G CA -0.272 44.822 45.100 -0.010 0.000 0.716 126 G HN 0.075 nan 8.290 nan 0.000 0.508 127 R N -0.581 119.927 120.500 0.014 0.000 2.828 127 R HA 0.692 5.032 4.340 0.000 0.000 0.264 127 R C 0.265 176.555 176.300 -0.017 0.000 1.022 127 R CA -1.129 54.973 56.100 0.002 0.000 1.021 127 R CB 0.769 31.081 30.300 0.020 0.000 1.163 127 R HN 0.289 nan 8.270 nan 0.000 0.494 128 R N 1.805 122.281 120.500 -0.040 0.000 2.505 128 R HA 0.295 4.636 4.340 0.000 0.000 0.284 128 R C -2.172 174.090 176.300 -0.063 0.000 1.324 128 R CA -1.550 54.525 56.100 -0.040 0.000 1.432 128 R CB 1.279 31.557 30.300 -0.036 0.000 1.107 128 R HN 0.358 nan 8.270 nan 0.000 0.587 129 P HA 0.128 nan 4.420 nan 0.000 0.276 129 P C -1.006 176.253 177.300 -0.069 0.000 1.244 129 P CA -0.582 62.462 63.100 -0.094 0.000 0.801 129 P CB 1.145 32.795 31.700 -0.083 0.000 1.006 130 L N 1.987 123.162 121.223 -0.080 0.000 2.439 130 L HA 0.435 4.775 4.340 0.000 0.000 0.270 130 L C -1.331 175.509 176.870 -0.050 0.000 0.972 130 L CA -0.638 54.170 54.840 -0.054 0.000 0.836 130 L CB 1.116 43.146 42.059 -0.048 0.000 1.255 130 L HN 0.169 nan 8.230 nan 0.000 0.404 131 L N 5.482 126.684 121.223 -0.034 0.000 2.326 131 L HA 0.625 4.965 4.340 0.000 0.000 0.278 131 L C -0.621 176.234 176.870 -0.025 0.000 1.092 131 L CA -0.605 54.218 54.840 -0.027 0.000 0.810 131 L CB 1.660 43.707 42.059 -0.019 0.000 1.153 131 L HN 0.410 nan 8.230 nan 0.000 0.439 132 V N 2.982 122.880 119.914 -0.026 0.000 2.444 132 V HA 0.461 4.581 4.120 0.000 0.000 0.294 132 V C 0.176 176.245 176.094 -0.041 0.000 1.022 132 V CA -0.705 61.577 62.300 -0.030 0.000 0.850 132 V CB 1.653 33.459 31.823 -0.029 0.000 0.992 132 V HN 0.818 nan 8.190 nan 0.000 0.426 133 A N 3.812 126.611 122.820 -0.035 0.000 2.527 133 A HA 0.660 4.980 4.320 0.000 0.000 0.313 133 A C 1.154 178.709 177.584 -0.048 0.000 1.410 133 A CA 0.240 52.255 52.037 -0.038 0.000 1.060 133 A CB 0.447 19.432 19.000 -0.025 0.000 1.137 133 A HN 1.262 nan 8.150 nan 0.000 0.542 134 A N 2.112 124.888 122.820 -0.073 0.000 2.259 134 A HA 0.124 4.444 4.320 0.000 0.000 0.208 134 A C 0.689 178.235 177.584 -0.064 0.000 1.201 134 A CA 0.138 52.124 52.037 -0.085 0.000 0.824 134 A CB -0.158 18.747 19.000 -0.158 0.000 0.838 134 A HN 0.665 nan 8.150 nan 0.000 0.485 135 D N 0.926 121.299 120.400 -0.045 0.000 2.338 135 D HA 0.136 4.776 4.640 0.000 0.000 0.255 135 D C 1.311 177.597 176.300 -0.022 0.000 1.237 135 D CA 0.805 54.787 54.000 -0.030 0.000 0.883 135 D CB 1.012 41.800 40.800 -0.020 0.000 1.087 135 D HN 0.297 nan 8.370 nan 0.000 0.485 136 T N 0.383 114.925 114.554 -0.019 0.000 3.107 136 T HA 0.026 4.376 4.350 0.000 0.000 0.249 136 T C 1.307 176.001 174.700 -0.009 0.000 1.096 136 T CA 0.470 62.562 62.100 -0.014 0.000 1.012 136 T CB 0.273 69.133 68.868 -0.012 0.000 0.977 136 T HN 0.337 nan 8.240 nan 0.000 0.527 137 Q N 0.496 120.291 119.800 -0.009 0.000 2.387 137 Q HA 0.261 4.601 4.340 0.000 0.000 0.212 137 Q C 0.538 176.535 176.000 -0.005 0.000 0.925 137 Q CA 0.251 56.050 55.803 -0.006 0.000 0.901 137 Q CB 0.608 29.343 28.738 -0.005 0.000 1.020 137 Q HN 0.376 nan 8.270 nan 0.000 0.545 138 R N 1.533 122.029 120.500 -0.006 0.000 2.215 138 R HA 0.193 4.533 4.340 0.000 0.000 0.337 138 R C -2.158 174.139 176.300 -0.005 0.000 1.010 138 R CA -1.648 54.450 56.100 -0.004 0.000 0.871 138 R CB 1.001 31.299 30.300 -0.002 0.000 1.134 138 R HN -0.002 nan 8.270 nan 0.000 0.477 139 P HA -0.098 nan 4.420 nan 0.000 0.223 139 P C 0.901 178.198 177.300 -0.004 0.000 1.151 139 P CA 0.763 63.860 63.100 -0.005 0.000 0.787 139 P CB 0.350 32.047 31.700 -0.004 0.000 0.788 140 A N 0.564 123.382 122.820 -0.003 0.000 1.873 140 A HA -0.066 4.254 4.320 0.000 0.000 0.215 140 A C 2.347 179.929 177.584 -0.003 0.000 1.186 140 A CA 2.000 54.035 52.037 -0.002 0.000 0.616 140 A CB -1.593 17.407 19.000 -0.001 0.000 0.823 140 A HN 0.185 nan 8.150 nan 0.000 0.442 141 A N 0.193 123.011 122.820 -0.003 0.000 1.873 141 A HA -0.233 4.087 4.320 0.000 0.000 0.218 141 A C 2.229 179.809 177.584 -0.007 0.000 1.193 141 A CA 1.752 53.786 52.037 -0.005 0.000 0.629 141 A CB -0.601 18.396 19.000 -0.005 0.000 0.826 141 A HN 0.574 nan 8.150 nan 0.000 0.447 142 R N -0.801 119.694 120.500 -0.009 0.000 2.105 142 R HA -0.183 4.157 4.340 0.000 0.000 0.239 142 R C 2.181 178.475 176.300 -0.009 0.000 1.135 142 R CA 1.569 57.663 56.100 -0.011 0.000 0.967 142 R CB -0.309 29.984 30.300 -0.012 0.000 0.861 142 R HN 0.671 nan 8.270 nan 0.000 0.442 143 E N 1.234 121.430 120.200 -0.006 0.000 2.106 143 E HA -0.190 4.160 4.350 0.000 0.000 0.192 143 E C 2.007 178.605 176.600 -0.004 0.000 0.984 143 E CA 1.187 57.585 56.400 -0.005 0.000 0.806 143 E CB -0.034 29.664 29.700 -0.003 0.000 0.750 143 E HN 0.270 nan 8.360 nan 0.000 0.458 144 Q N -0.367 119.431 119.800 -0.003 0.000 2.061 144 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 144 Q C 2.105 178.104 176.000 -0.003 0.000 0.984 144 Q CA 1.699 57.501 55.803 -0.002 0.000 0.846 144 Q CB -0.209 28.528 28.738 -0.001 0.000 0.902 144 Q HN 0.390 nan 8.270 nan 0.000 0.421 145 L N 1.018 122.238 121.223 -0.005 0.000 2.056 145 L HA -0.147 4.193 4.340 0.000 0.000 0.207 145 L C 2.522 179.389 176.870 -0.006 0.000 1.078 145 L CA 1.730 56.566 54.840 -0.006 0.000 0.749 145 L CB -0.635 41.418 42.059 -0.010 0.000 0.901 145 L HN 0.164 nan 8.230 nan 0.000 0.433 146 R N -0.626 119.870 120.500 -0.006 0.000 2.096 146 R HA -0.203 4.137 4.340 0.000 0.000 0.240 146 R C 2.268 178.565 176.300 -0.004 0.000 1.139 146 R CA 2.121 58.218 56.100 -0.006 0.000 0.952 146 R CB -0.449 29.848 30.300 -0.006 0.000 0.854 146 R HN 0.428 nan 8.270 nan 0.000 0.436 147 L N 0.513 121.735 121.223 -0.003 0.000 2.093 147 L HA -0.162 4.178 4.340 0.000 0.000 0.208 147 L C 2.445 179.315 176.870 0.000 0.000 1.085 147 L CA 0.917 55.756 54.840 -0.001 0.000 0.755 147 L CB -0.243 41.816 42.059 -0.000 0.000 0.904 147 L HN 0.265 nan 8.230 nan 0.000 0.435 148 L N -0.779 120.444 121.223 0.000 0.000 2.093 148 L HA -0.103 4.237 4.340 0.000 0.000 0.208 148 L C 2.652 179.523 176.870 0.002 0.000 1.085 148 L CA 1.201 56.042 54.840 0.002 0.000 0.755 148 L CB -1.050 41.010 42.059 0.002 0.000 0.904 148 L HN 0.311 nan 8.230 nan 0.000 0.435 149 G N 0.687 109.487 108.800 -0.001 0.000 2.446 149 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 149 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 149 G C 1.379 176.278 174.900 -0.001 0.000 1.168 149 G CA 0.979 46.078 45.100 -0.002 0.000 0.771 149 G HN 0.622 nan 8.290 nan 0.000 0.551 150 E N 0.258 120.457 120.200 -0.001 0.000 2.150 150 E HA -0.053 4.297 4.350 0.000 0.000 0.193 150 E C 2.253 178.853 176.600 0.001 0.000 0.985 150 E CA 0.945 57.344 56.400 -0.001 0.000 0.814 150 E CB -0.255 29.445 29.700 -0.001 0.000 0.752 150 E HN 0.374 nan 8.360 nan 0.000 0.466 151 K N 0.970 121.371 120.400 0.002 0.000 2.097 151 K HA -0.111 4.209 4.320 0.000 0.000 0.206 151 K C 2.073 178.676 176.600 0.006 0.000 1.049 151 K CA 1.708 57.997 56.287 0.004 0.000 0.933 151 K CB 0.096 32.599 32.500 0.005 0.000 0.717 151 K HN 0.267 nan 8.250 nan 0.000 0.442 152 V N -3.669 116.249 119.914 0.006 0.000 3.621 152 V HA 0.344 4.464 4.120 0.000 0.000 0.285 152 V C 0.606 176.703 176.094 0.005 0.000 1.346 152 V CA 0.251 62.556 62.300 0.009 0.000 1.104 152 V CB 0.040 31.871 31.823 0.013 0.000 0.913 152 V HN 0.307 nan 8.190 nan 0.000 0.432 153 G N 0.409 109.210 108.800 0.002 0.000 2.298 153 G HA2 -0.157 3.804 3.960 0.000 0.000 0.287 153 G HA3 -0.157 3.804 3.960 0.000 0.000 0.287 153 G C -0.238 174.660 174.900 -0.003 0.000 1.075 153 G CA 0.326 45.425 45.100 -0.001 0.000 0.960 153 G HN 1.019 nan 8.290 nan 0.000 0.502 154 V N 1.317 121.228 119.914 -0.004 0.000 2.638 154 V HA 0.565 4.685 4.120 0.000 0.000 0.306 154 V C -1.776 174.312 176.094 -0.011 0.000 1.052 154 V CA -1.646 60.649 62.300 -0.008 0.000 0.885 154 V CB 2.505 34.324 31.823 -0.007 0.000 0.999 154 V HN 0.233 nan 8.190 nan 0.000 0.424 155 P HA 0.130 nan 4.420 nan 0.000 0.267 155 P C -0.888 176.402 177.300 -0.016 0.000 1.200 155 P CA 0.157 63.248 63.100 -0.014 0.000 0.772 155 P CB 0.884 32.575 31.700 -0.016 0.000 0.855 156 V N 4.523 124.428 119.914 -0.013 0.000 2.447 156 V HA 0.249 4.369 4.120 0.000 0.000 0.292 156 V C 0.234 176.320 176.094 -0.014 0.000 1.021 156 V CA -0.672 61.619 62.300 -0.014 0.000 0.850 156 V CB 1.511 33.327 31.823 -0.012 0.000 1.005 156 V HN 0.458 nan 8.190 nan 0.000 0.426 157 L N 4.744 125.958 121.223 -0.016 0.000 2.276 157 L HA 0.556 4.896 4.340 0.000 0.000 0.286 157 L C 0.131 176.992 176.870 -0.015 0.000 1.061 157 L CA 0.002 54.834 54.840 -0.014 0.000 0.807 157 L CB 1.008 43.059 42.059 -0.013 0.000 1.177 157 L HN 0.652 nan 8.230 nan 0.000 0.429 158 E N 4.282 124.475 120.200 -0.013 0.000 2.175 158 E HA 0.318 4.668 4.350 0.000 0.000 0.278 158 E C -0.566 176.026 176.600 -0.013 0.000 0.969 158 E CA -0.801 55.591 56.400 -0.014 0.000 0.796 158 E CB 1.980 31.673 29.700 -0.012 0.000 1.104 158 E HN 0.541 nan 8.360 nan 0.000 0.395 159 V N 0.755 120.658 119.914 -0.017 0.000 2.924 159 V HA 0.289 4.409 4.120 0.000 0.000 0.305 159 V C 0.252 176.339 176.094 -0.011 0.000 1.073 159 V CA -0.645 61.646 62.300 -0.015 0.000 1.098 159 V CB 0.507 32.318 31.823 -0.020 0.000 1.000 159 V HN 0.638 nan 8.190 nan 0.000 0.484 160 M N 1.624 121.219 119.600 -0.008 0.000 2.283 160 M HA 0.352 4.832 4.480 0.000 0.000 0.314 160 M C 0.097 176.393 176.300 -0.006 0.000 1.153 160 M CA -0.417 54.879 55.300 -0.006 0.000 1.084 160 M CB 0.478 33.076 32.600 -0.004 0.000 1.468 160 M HN 0.678 nan 8.290 nan 0.000 0.474 161 D N 1.605 122.002 120.400 -0.006 0.000 2.472 161 D HA 0.075 4.715 4.640 0.000 0.000 0.248 161 D C 0.972 177.270 176.300 -0.004 0.000 1.174 161 D CA 1.216 55.213 54.000 -0.005 0.000 0.883 161 D CB 0.579 41.377 40.800 -0.004 0.000 1.149 161 D HN 0.966 nan 8.370 nan 0.000 0.488 162 G N 3.090 111.888 108.800 -0.004 0.000 2.153 162 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 162 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 162 G C 0.340 175.240 174.900 -0.002 0.000 0.994 162 G CA 0.539 45.637 45.100 -0.003 0.000 0.698 162 G HN 0.638 nan 8.290 nan 0.000 0.521 163 E N 1.084 121.282 120.200 -0.003 0.000 2.384 163 E HA 0.452 4.802 4.350 0.000 0.000 0.266 163 E C 1.187 177.788 176.600 0.002 0.000 1.012 163 E CA 0.234 56.634 56.400 -0.001 0.000 0.901 163 E CB 0.336 30.034 29.700 -0.003 0.000 0.967 163 E HN 0.592 nan 8.360 nan 0.000 0.435 164 S N 4.347 120.051 115.700 0.006 0.000 2.592 164 S HA 0.207 4.677 4.470 0.000 0.000 0.271 164 S C -1.628 172.981 174.600 0.015 0.000 1.326 164 S CA -1.106 57.100 58.200 0.010 0.000 1.024 164 S CB 1.308 64.515 63.200 0.011 0.000 0.921 164 S HN 0.488 nan 8.310 nan 0.000 0.527 165 P HA -0.117 nan 4.420 nan 0.000 0.216 165 P C 0.857 178.178 177.300 0.036 0.000 1.150 165 P CA 1.310 64.431 63.100 0.036 0.000 0.837 165 P CB -0.016 31.715 31.700 0.052 0.000 0.786 166 E N 0.170 120.387 120.200 0.029 0.000 2.085 166 E HA -0.147 4.203 4.350 0.000 0.000 0.194 166 E C 2.364 178.976 176.600 0.021 0.000 0.994 166 E CA 1.693 58.109 56.400 0.025 0.000 0.801 166 E CB -1.097 28.615 29.700 0.020 0.000 0.743 166 E HN 0.218 nan 8.360 nan 0.000 0.453 167 S N -0.280 115.430 115.700 0.016 0.000 2.387 167 S HA -0.070 4.400 4.470 0.000 0.000 0.226 167 S C 1.934 176.542 174.600 0.013 0.000 1.026 167 S CA 0.660 58.867 58.200 0.012 0.000 0.972 167 S CB -0.220 62.985 63.200 0.008 0.000 0.814 167 S HN 0.194 nan 8.310 nan 0.000 0.477 168 I N 1.275 121.854 120.570 0.015 0.000 2.179 168 I HA -0.168 4.002 4.170 0.000 0.000 0.242 168 I C 2.915 179.046 176.117 0.023 0.000 1.088 168 I CA 1.435 62.743 61.300 0.014 0.000 1.357 168 I CB -0.402 37.605 38.000 0.012 0.000 1.051 168 I HN 0.326 nan 8.210 nan 0.000 0.409 169 R N 1.053 121.574 120.500 0.035 0.000 2.091 169 R HA -0.192 4.148 4.340 0.000 0.000 0.238 169 R C 2.482 178.798 176.300 0.027 0.000 1.136 169 R CA 1.602 57.727 56.100 0.041 0.000 0.959 169 R CB -0.132 30.196 30.300 0.046 0.000 0.856 169 R HN 0.306 nan 8.270 nan 0.000 0.437 170 R N -0.181 120.331 120.500 0.020 0.000 2.073 170 R HA -0.109 4.231 4.340 0.000 0.000 0.234 170 R C 2.481 178.787 176.300 0.010 0.000 1.134 170 R CA 1.810 57.918 56.100 0.014 0.000 0.952 170 R CB -0.210 30.097 30.300 0.011 0.000 0.850 170 R HN 0.270 nan 8.270 nan 0.000 0.433 171 R N -0.050 120.455 120.500 0.008 0.000 2.092 171 R HA -0.050 4.290 4.340 0.000 0.000 0.231 171 R C 2.315 178.617 176.300 0.003 0.000 1.119 171 R CA 1.042 57.144 56.100 0.004 0.000 0.970 171 R CB -0.287 30.014 30.300 0.002 0.000 0.864 171 R HN 0.051 nan 8.270 nan 0.000 0.440 172 V N 1.261 121.180 119.914 0.007 0.000 2.307 172 V HA -0.215 3.905 4.120 0.000 0.000 0.245 172 V C 2.441 178.538 176.094 0.006 0.000 1.045 172 V CA 1.717 64.021 62.300 0.007 0.000 1.024 172 V CB -0.426 31.408 31.823 0.018 0.000 0.651 172 V HN 0.344 nan 8.190 nan 0.000 0.449 173 E N 0.092 120.298 120.200 0.011 0.000 2.110 173 E HA -0.277 4.074 4.350 0.000 0.000 0.193 173 E C 2.245 178.845 176.600 0.001 0.000 0.988 173 E CA 1.706 58.110 56.400 0.007 0.000 0.804 173 E CB 0.010 29.717 29.700 0.012 0.000 0.745 173 E HN 0.733 nan 8.360 nan 0.000 0.458 174 E N 0.669 120.870 120.200 0.002 0.000 2.031 174 E HA -0.219 4.131 4.350 0.000 0.000 0.193 174 E C 2.217 178.814 176.600 -0.004 0.000 0.994 174 E CA 1.287 57.686 56.400 -0.001 0.000 0.800 174 E CB -0.037 29.663 29.700 0.000 0.000 0.752 174 E HN 0.061 nan 8.360 nan 0.000 0.447 175 K N 0.108 120.505 120.400 -0.005 0.000 2.032 175 K HA -0.175 4.145 4.320 0.000 0.000 0.209 175 K C 2.036 178.629 176.600 -0.013 0.000 1.048 175 K CA 1.335 57.617 56.287 -0.009 0.000 0.927 175 K CB -0.220 32.274 32.500 -0.009 0.000 0.712 175 K HN 0.163 nan 8.250 nan 0.000 0.441 176 A N 1.410 124.221 122.820 -0.014 0.000 1.902 176 A HA -0.203 4.117 4.320 0.000 0.000 0.217 176 A C 2.167 179.740 177.584 -0.018 0.000 1.181 176 A CA 1.717 53.742 52.037 -0.021 0.000 0.623 176 A CB -0.603 18.383 19.000 -0.023 0.000 0.818 176 A HN 0.422 nan 8.150 nan 0.000 0.443 177 R N -0.324 120.168 120.500 -0.012 0.000 2.062 177 R HA -0.031 4.309 4.340 0.000 0.000 0.231 177 R C 1.954 178.248 176.300 -0.010 0.000 1.136 177 R CA 1.607 57.701 56.100 -0.010 0.000 0.948 177 R CB -0.381 29.915 30.300 -0.006 0.000 0.845 177 R HN 0.510 nan 8.270 nan 0.000 0.430 178 L N 0.152 121.370 121.223 -0.009 0.000 2.201 178 L HA -0.079 4.261 4.340 0.000 0.000 0.212 178 L C 1.499 178.363 176.870 -0.010 0.000 1.105 178 L CA 1.278 56.113 54.840 -0.008 0.000 0.775 178 L CB -0.202 41.853 42.059 -0.006 0.000 0.913 178 L HN 0.323 nan 8.230 nan 0.000 0.440 179 E N -0.280 119.912 120.200 -0.012 0.000 2.481 179 E HA 0.229 4.579 4.350 0.000 0.000 0.198 179 E C 0.659 177.249 176.600 -0.017 0.000 1.027 179 E CA 0.391 56.783 56.400 -0.014 0.000 0.900 179 E CB 0.535 30.226 29.700 -0.015 0.000 0.993 179 E HN 0.324 nan 8.360 nan 0.000 0.482 180 A N 2.443 125.252 122.820 -0.018 0.000 2.648 180 A HA -0.195 4.125 4.320 0.000 0.000 0.297 180 A C -0.367 177.200 177.584 -0.029 0.000 1.467 180 A CA 0.505 52.529 52.037 -0.021 0.000 0.731 180 A CB -1.294 17.696 19.000 -0.017 0.000 1.085 180 A HN 0.111 nan 8.150 nan 0.000 0.437 181 R N 0.235 120.713 120.500 -0.036 0.000 2.229 181 R HA 0.380 4.720 4.340 0.000 0.000 0.328 181 R C 0.301 176.562 176.300 -0.066 0.000 1.009 181 R CA 0.029 56.098 56.100 -0.051 0.000 0.864 181 R CB 0.956 31.225 30.300 -0.052 0.000 1.085 181 R HN 0.631 nan 8.270 nan 0.000 0.453 182 D N 1.147 121.498 120.400 -0.082 0.000 2.346 182 D HA -0.002 4.639 4.640 0.000 0.000 0.206 182 D C 0.276 176.472 176.300 -0.172 0.000 1.001 182 D CA 0.019 53.960 54.000 -0.099 0.000 0.871 182 D CB 0.254 41.007 40.800 -0.078 0.000 0.943 182 D HN 0.141 nan 8.370 nan 0.000 0.518 183 L N 1.005 122.096 121.223 -0.220 0.000 2.343 183 L HA 0.463 4.803 4.340 0.000 0.000 0.278 183 L C -1.485 175.206 176.870 -0.298 0.000 0.996 183 L CA -0.882 53.729 54.840 -0.382 0.000 0.831 183 L CB 1.433 43.183 42.059 -0.515 0.000 1.232 183 L HN -0.081 nan 8.230 nan 0.000 0.413 184 I N 6.298 126.703 120.570 -0.276 0.000 2.330 184 I HA 0.342 4.512 4.170 0.000 0.000 0.289 184 I C -0.737 175.306 176.117 -0.123 0.000 1.001 184 I CA -0.386 60.827 61.300 -0.145 0.000 1.193 184 I CB 1.181 39.146 38.000 -0.058 0.000 1.345 184 I HN 0.431 nan 8.210 nan 0.000 0.461 185 L N 7.399 128.572 121.223 -0.082 0.000 2.276 185 L HA 0.459 4.799 4.340 0.000 0.000 0.286 185 L C -0.521 176.363 176.870 0.024 0.000 1.024 185 L CA -0.805 54.032 54.840 -0.005 0.000 0.826 185 L CB 1.380 43.423 42.059 -0.027 0.000 1.211 185 L HN 0.284 nan 8.230 nan 0.000 0.422 186 V N 1.630 121.584 119.914 0.067 0.000 2.348 186 V HA 0.129 4.249 4.120 0.000 0.000 0.270 186 V C -0.075 175.965 176.094 -0.092 0.000 1.037 186 V CA -0.462 61.809 62.300 -0.048 0.000 0.872 186 V CB 1.356 33.076 31.823 -0.172 0.000 1.002 186 V HN 0.596 nan 8.190 nan 0.000 0.464 187 D N 4.572 124.927 120.400 -0.076 0.000 2.374 187 D HA 0.216 4.856 4.640 0.000 0.000 0.240 187 D C 0.733 176.970 176.300 -0.105 0.000 1.229 187 D CA -0.028 53.934 54.000 -0.062 0.000 0.895 187 D CB 0.874 41.653 40.800 -0.034 0.000 1.046 187 D HN 0.714 nan 8.370 nan 0.000 0.498 188 T N 0.597 115.074 114.554 -0.128 0.000 2.828 188 T HA 0.585 4.936 4.350 0.000 0.000 0.290 188 T C 0.628 175.302 174.700 -0.044 0.000 1.019 188 T CA -0.917 61.103 62.100 -0.134 0.000 1.031 188 T CB 1.168 69.948 68.868 -0.147 0.000 1.001 188 T HN 0.388 nan 8.240 nan 0.000 0.531 189 A N 0.539 123.341 122.820 -0.030 0.000 2.498 189 A HA 0.576 4.896 4.320 0.000 0.000 0.239 189 A C 0.741 178.349 177.584 0.040 0.000 1.068 189 A CA -0.045 51.993 52.037 0.000 0.000 0.766 189 A CB -0.626 18.372 19.000 -0.003 0.000 1.003 189 A HN 1.377 nan 8.150 nan 0.000 0.497 190 G N 1.657 110.480 108.800 0.040 0.000 2.638 190 G HA2 0.626 4.586 3.960 0.000 0.000 0.302 190 G HA3 0.626 4.586 3.960 0.000 0.000 0.302 190 G C -0.833 174.097 174.900 0.051 0.000 1.365 190 G CA -0.720 44.421 45.100 0.068 0.000 0.987 190 G HN 0.650 nan 8.290 nan 0.000 0.495 191 R N 1.608 122.146 120.500 0.063 0.000 2.837 191 R HA 0.403 4.743 4.340 0.000 0.000 0.271 191 R C 1.207 177.536 176.300 0.048 0.000 0.993 191 R CA -1.137 54.987 56.100 0.041 0.000 0.931 191 R CB 1.527 31.843 30.300 0.026 0.000 1.206 191 R HN 0.444 nan 8.270 nan 0.000 0.474 192 L N 0.606 121.849 121.223 0.033 0.000 2.349 192 L HA -0.169 4.171 4.340 0.000 0.000 0.220 192 L C 0.070 176.962 176.870 0.037 0.000 1.130 192 L CA 1.670 56.529 54.840 0.033 0.000 0.791 192 L CB -0.208 41.864 42.059 0.021 0.000 0.918 192 L HN 0.447 nan 8.230 nan 0.000 0.444 193 Q N -1.532 118.288 119.800 0.033 0.000 2.456 193 Q HA 0.458 4.798 4.340 0.000 0.000 0.284 193 Q C -0.808 175.200 176.000 0.013 0.000 1.061 193 Q CA -0.494 55.325 55.803 0.026 0.000 0.799 193 Q CB 2.667 31.411 28.738 0.010 0.000 1.445 193 Q HN -0.010 nan 8.270 nan 0.000 0.411 194 I N 3.108 123.674 120.570 -0.007 0.000 2.494 194 I HA 0.061 4.231 4.170 0.000 0.000 0.289 194 I C -0.373 175.696 176.117 -0.080 0.000 1.106 194 I CA 0.224 61.475 61.300 -0.082 0.000 1.369 194 I CB 0.067 37.986 38.000 -0.135 0.000 1.410 194 I HN 0.515 nan 8.210 nan 0.000 0.523 195 D N 6.397 126.749 120.400 -0.080 0.000 2.344 195 D HA 0.071 4.711 4.640 0.000 0.000 0.239 195 D C 0.578 176.832 176.300 -0.076 0.000 1.064 195 D CA -0.577 53.387 54.000 -0.061 0.000 0.829 195 D CB 1.800 42.579 40.800 -0.036 0.000 1.129 195 D HN 0.595 nan 8.370 nan 0.000 0.506 196 E N 2.306 122.466 120.200 -0.067 0.000 2.136 196 E HA -0.200 4.150 4.350 0.000 0.000 0.202 196 E C -0.929 175.640 176.600 -0.052 0.000 1.019 196 E CA 1.587 57.948 56.400 -0.064 0.000 0.819 196 E CB -0.588 29.084 29.700 -0.047 0.000 0.739 196 E HN 0.371 nan 8.360 nan 0.000 0.458 197 P HA -0.198 nan 4.420 nan 0.000 0.212 197 P C 1.557 178.841 177.300 -0.027 0.000 1.178 197 P CA 1.228 64.312 63.100 -0.027 0.000 0.915 197 P CB -0.172 31.515 31.700 -0.021 0.000 0.788 198 L N -2.293 118.912 121.223 -0.030 0.000 2.043 198 L HA -0.237 4.103 4.340 0.000 0.000 0.212 198 L C 2.561 179.412 176.870 -0.032 0.000 1.075 198 L CA 1.602 56.427 54.840 -0.025 0.000 0.752 198 L CB -0.681 41.364 42.059 -0.022 0.000 0.891 198 L HN 0.006 nan 8.230 nan 0.000 0.432 199 M N -0.145 119.413 119.600 -0.070 0.000 2.149 199 M HA -0.155 4.325 4.480 0.000 0.000 0.261 199 M C 1.980 178.258 176.300 -0.038 0.000 1.064 199 M CA 1.982 57.227 55.300 -0.092 0.000 1.102 199 M CB -0.730 31.775 32.600 -0.159 0.000 1.369 199 M HN 0.215 nan 8.290 nan 0.000 0.408 200 G N -0.963 107.819 108.800 -0.029 0.000 2.402 200 G HA2 -0.174 3.787 3.960 0.000 0.000 0.216 200 G HA3 -0.174 3.787 3.960 0.000 0.000 0.216 200 G C 1.355 176.260 174.900 0.010 0.000 1.162 200 G CA 0.797 45.891 45.100 -0.010 0.000 0.777 200 G HN 0.586 nan 8.290 nan 0.000 0.539 201 E N -0.103 120.102 120.200 0.009 0.000 2.152 201 E HA -0.051 4.300 4.350 0.000 0.000 0.192 201 E C 2.369 178.996 176.600 0.045 0.000 0.983 201 E CA 0.465 56.878 56.400 0.021 0.000 0.818 201 E CB -0.143 29.563 29.700 0.010 0.000 0.758 201 E HN 0.349 nan 8.360 nan 0.000 0.467 202 L N 1.482 122.734 121.223 0.048 0.000 2.046 202 L HA -0.121 4.219 4.340 0.000 0.000 0.208 202 L C 2.303 179.265 176.870 0.154 0.000 1.077 202 L CA 2.000 56.900 54.840 0.099 0.000 0.747 202 L CB -0.639 41.478 42.059 0.097 0.000 0.896 202 L HN 0.037 nan 8.230 nan 0.000 0.432 203 A N -0.550 122.328 122.820 0.096 0.000 1.972 203 A HA -0.253 4.067 4.320 0.000 0.000 0.219 203 A C 2.448 180.085 177.584 0.087 0.000 1.169 203 A CA 1.819 53.907 52.037 0.085 0.000 0.635 203 A CB -0.587 18.438 19.000 0.041 0.000 0.810 203 A HN 0.498 nan 8.150 nan 0.000 0.446 204 R N -0.820 119.727 120.500 0.078 0.000 2.073 204 R HA 0.015 4.355 4.340 0.000 0.000 0.229 204 R C 1.864 178.228 176.300 0.108 0.000 1.120 204 R CA 1.266 57.408 56.100 0.071 0.000 0.967 204 R CB -0.678 29.651 30.300 0.049 0.000 0.862 204 R HN 0.378 nan 8.270 nan 0.000 0.436 205 L N 1.181 122.494 121.223 0.150 0.000 2.042 205 L HA -0.137 4.203 4.340 0.000 0.000 0.210 205 L C 2.195 179.291 176.870 0.378 0.000 1.076 205 L CA 2.135 57.110 54.840 0.224 0.000 0.749 205 L CB -0.582 41.580 42.059 0.173 0.000 0.893 205 L HN 0.261 nan 8.230 nan 0.000 0.432 206 K N -0.628 119.998 120.400 0.378 0.000 2.026 206 K HA -0.270 4.050 4.320 0.000 0.000 0.208 206 K C 2.109 178.718 176.600 0.014 0.000 1.048 206 K CA 1.714 58.048 56.287 0.079 0.000 0.929 206 K CB -0.260 32.238 32.500 -0.003 0.000 0.713 206 K HN 0.283 nan 8.250 nan 0.000 0.439 207 E N 0.434 120.665 120.200 0.051 0.000 2.070 207 E HA -0.172 4.178 4.350 0.000 0.000 0.197 207 E C 1.785 178.407 176.600 0.036 0.000 1.004 207 E CA 1.977 58.394 56.400 0.028 0.000 0.805 207 E CB -0.261 29.459 29.700 0.033 0.000 0.744 207 E HN 0.218 nan 8.360 nan 0.000 0.451 208 V N 0.503 120.458 119.914 0.067 0.000 2.379 208 V HA -0.176 3.944 4.120 0.000 0.000 0.245 208 V C 2.329 178.467 176.094 0.074 0.000 1.044 208 V CA 1.599 63.938 62.300 0.065 0.000 1.036 208 V CB -0.417 31.449 31.823 0.072 0.000 0.664 208 V HN 0.320 nan 8.190 nan 0.000 0.453 209 L N 0.227 121.522 121.223 0.119 0.000 2.375 209 L HA 0.293 4.633 4.340 0.000 0.000 0.215 209 L C 1.627 178.519 176.870 0.035 0.000 1.108 209 L CA 0.845 55.762 54.840 0.127 0.000 0.830 209 L CB -0.934 41.307 42.059 0.304 0.000 0.959 209 L HN 0.560 nan 8.230 nan 0.000 0.457 210 G N 2.209 110.986 108.800 -0.040 0.000 2.372 210 G HA2 -0.203 3.757 3.960 0.000 0.000 0.297 210 G HA3 -0.203 3.757 3.960 0.000 0.000 0.297 210 G C -1.994 172.829 174.900 -0.129 0.000 1.005 210 G CA -0.511 44.538 45.100 -0.086 0.000 1.173 210 G HN 0.225 nan 8.290 nan 0.000 0.511 211 P HA 0.137 nan 4.420 nan 0.000 0.266 211 P C 0.472 177.705 177.300 -0.111 0.000 1.195 211 P CA -0.035 62.901 63.100 -0.274 0.000 0.768 211 P CB 0.897 32.103 31.700 -0.823 0.000 0.838 212 D N 0.837 121.270 120.400 0.056 0.000 2.194 212 D HA -0.022 4.618 4.640 0.000 0.000 0.204 212 D C 0.409 176.690 176.300 -0.031 0.000 0.964 212 D CA 1.335 55.376 54.000 0.069 0.000 0.846 212 D CB 0.609 41.535 40.800 0.209 0.000 0.962 212 D HN 0.491 nan 8.370 nan 0.000 0.490 213 E N 0.121 120.272 120.200 -0.082 0.000 2.367 213 E HA 0.443 4.794 4.350 0.000 0.000 0.273 213 E C -0.974 175.559 176.600 -0.112 0.000 0.903 213 E CA -0.762 55.481 56.400 -0.263 0.000 0.764 213 E CB 3.418 32.600 29.700 -0.863 0.000 1.252 213 E HN -0.272 nan 8.360 nan 0.000 0.446 214 V N 2.789 122.661 119.914 -0.069 0.000 2.398 214 V HA 0.287 4.407 4.120 0.000 0.000 0.282 214 V C -0.472 175.634 176.094 0.020 0.000 1.014 214 V CA -0.545 61.776 62.300 0.035 0.000 0.838 214 V CB 1.038 32.874 31.823 0.021 0.000 1.018 214 V HN 0.430 nan 8.190 nan 0.000 0.432 215 L N 5.557 126.814 121.223 0.056 0.000 2.257 215 L HA 0.500 4.840 4.340 0.000 0.000 0.290 215 L C -0.375 176.472 176.870 -0.037 0.000 1.044 215 L CA -0.644 54.208 54.840 0.022 0.000 0.810 215 L CB 1.428 43.538 42.059 0.085 0.000 1.193 215 L HN 0.437 nan 8.230 nan 0.000 0.425 216 L N 5.592 126.746 121.223 -0.116 0.000 2.260 216 L HA 0.335 4.675 4.340 0.000 0.000 0.289 216 L C -0.205 176.557 176.870 -0.179 0.000 1.057 216 L CA 0.022 54.726 54.840 -0.228 0.000 0.811 216 L CB 1.303 43.195 42.059 -0.279 0.000 1.184 216 L HN 0.249 nan 8.230 nan 0.000 0.429 217 V N 6.940 126.751 119.914 -0.171 0.000 2.432 217 V HA 0.366 4.486 4.120 0.000 0.000 0.271 217 V C 0.097 176.119 176.094 -0.121 0.000 1.046 217 V CA -0.324 61.911 62.300 -0.109 0.000 0.945 217 V CB 1.062 32.843 31.823 -0.070 0.000 0.992 217 V HN 0.589 nan 8.190 nan 0.000 0.471 218 L N 3.780 124.949 121.223 -0.090 0.000 2.354 218 L HA 0.538 4.878 4.340 0.000 0.000 0.269 218 L C -0.074 176.774 176.870 -0.037 0.000 1.005 218 L CA -0.336 54.461 54.840 -0.072 0.000 0.819 218 L CB 1.809 43.819 42.059 -0.082 0.000 1.311 218 L HN 0.492 nan 8.230 nan 0.000 0.423 219 D N 1.536 121.923 120.400 -0.021 0.000 2.468 219 D HA 0.317 4.957 4.640 0.000 0.000 0.218 219 D C 0.987 177.292 176.300 0.009 0.000 1.155 219 D CA 0.026 54.026 54.000 -0.001 0.000 0.924 219 D CB 1.531 42.333 40.800 0.004 0.000 1.029 219 D HN 0.629 nan 8.370 nan 0.000 0.515 220 A N 4.908 127.741 122.820 0.021 0.000 2.042 220 A HA -0.237 4.083 4.320 0.000 0.000 0.222 220 A C 2.154 179.768 177.584 0.051 0.000 1.167 220 A CA 1.224 53.287 52.037 0.043 0.000 0.649 220 A CB -0.430 18.627 19.000 0.095 0.000 0.809 220 A HN 0.689 nan 8.150 nan 0.000 0.457 221 M N -0.171 119.457 119.600 0.047 0.000 2.213 221 M HA -0.112 4.368 4.480 0.000 0.000 0.263 221 M C 1.944 178.260 176.300 0.027 0.000 1.062 221 M CA 1.803 57.130 55.300 0.044 0.000 1.105 221 M CB -1.000 31.623 32.600 0.038 0.000 1.385 221 M HN 0.664 nan 8.290 nan 0.000 0.417 222 T N -1.665 112.899 114.554 0.017 0.000 3.227 222 T HA 0.324 4.674 4.350 0.000 0.000 0.257 222 T C 1.160 175.861 174.700 0.002 0.000 1.162 222 T CA 0.261 62.367 62.100 0.009 0.000 1.051 222 T CB -0.917 67.956 68.868 0.007 0.000 0.953 222 T HN 0.602 nan 8.240 nan 0.000 0.535 223 G N 1.547 110.348 108.800 0.001 0.000 2.575 223 G HA2 -0.382 3.578 3.960 0.000 0.000 0.267 223 G HA3 -0.382 3.578 3.960 0.000 0.000 0.267 223 G C 0.511 175.397 174.900 -0.024 0.000 1.264 223 G CA 0.442 45.533 45.100 -0.015 0.000 0.935 223 G HN 0.395 nan 8.290 nan 0.000 0.568 224 Q N -0.738 119.043 119.800 -0.031 0.000 2.135 224 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 224 Q C 2.485 178.476 176.000 -0.015 0.000 0.981 224 Q CA 2.381 58.167 55.803 -0.029 0.000 0.856 224 Q CB -0.181 28.538 28.738 -0.031 0.000 0.902 224 Q HN 0.643 nan 8.270 nan 0.000 0.425 225 E N 0.303 120.497 120.200 -0.010 0.000 2.130 225 E HA -0.210 4.140 4.350 0.000 0.000 0.196 225 E C 1.601 178.202 176.600 0.001 0.000 0.998 225 E CA 1.497 57.896 56.400 -0.001 0.000 0.806 225 E CB -0.368 29.333 29.700 0.001 0.000 0.738 225 E HN 0.409 nan 8.360 nan 0.000 0.459 226 A N 0.684 123.502 122.820 -0.005 0.000 1.997 226 A HA -0.207 4.114 4.320 0.000 0.000 0.221 226 A C 2.239 179.816 177.584 -0.011 0.000 1.172 226 A CA 1.763 53.795 52.037 -0.008 0.000 0.645 226 A CB -0.853 18.137 19.000 -0.017 0.000 0.813 226 A HN 0.404 nan 8.150 nan 0.000 0.454 227 L N 0.555 121.770 121.223 -0.014 0.000 2.376 227 L HA -0.138 4.202 4.340 0.000 0.000 0.219 227 L C 2.848 179.722 176.870 0.008 0.000 1.133 227 L CA 0.991 55.822 54.840 -0.014 0.000 0.816 227 L CB -0.717 41.332 42.059 -0.017 0.000 0.933 227 L HN 0.618 nan 8.230 nan 0.000 0.449 228 S N 0.840 116.550 115.700 0.017 0.000 2.368 228 S HA -0.255 4.215 4.470 0.000 0.000 0.226 228 S C 2.033 176.667 174.600 0.057 0.000 1.044 228 S CA 1.684 59.901 58.200 0.030 0.000 1.062 228 S CB -1.401 61.815 63.200 0.027 0.000 0.931 228 S HN 0.381 nan 8.310 nan 0.000 0.440 229 V N 1.159 121.127 119.914 0.090 0.000 2.490 229 V HA -0.007 4.113 4.120 0.000 0.000 0.250 229 V C 2.664 178.911 176.094 0.255 0.000 1.061 229 V CA 1.496 63.910 62.300 0.190 0.000 1.064 229 V CB -1.922 30.069 31.823 0.281 0.000 0.670 229 V HN 0.618 nan 8.190 nan 0.000 0.461 230 A N 1.117 124.015 122.820 0.131 0.000 1.894 230 A HA -0.364 3.956 4.320 0.000 0.000 0.220 230 A C 2.514 180.171 177.584 0.123 0.000 1.237 230 A CA 2.991 55.084 52.037 0.093 0.000 0.660 230 A CB -0.984 18.018 19.000 0.005 0.000 0.835 230 A HN 0.625 nan 8.150 nan 0.000 0.461 231 R N -0.380 120.164 120.500 0.073 0.000 2.105 231 R HA -0.147 4.193 4.340 0.000 0.000 0.239 231 R C 2.336 178.669 176.300 0.055 0.000 1.135 231 R CA 1.656 57.783 56.100 0.046 0.000 0.967 231 R CB -0.555 29.755 30.300 0.017 0.000 0.861 231 R HN 0.505 nan 8.270 nan 0.000 0.442 232 A N 0.566 123.424 122.820 0.064 0.000 1.851 232 A HA -0.170 4.150 4.320 0.000 0.000 0.216 232 A C 2.047 179.615 177.584 -0.027 0.000 1.195 232 A CA 1.450 53.476 52.037 -0.018 0.000 0.622 232 A CB -0.910 18.038 19.000 -0.087 0.000 0.831 232 A HN 0.363 nan 8.150 nan 0.000 0.444 233 F N -0.001 119.948 119.950 -0.003 0.000 2.126 233 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 233 F C 2.208 178.009 175.800 0.002 0.000 1.096 233 F CA 1.925 59.929 58.000 0.006 0.000 1.255 233 F CB -0.401 38.603 39.000 0.008 0.000 0.997 233 F HN 0.314 nan 8.300 nan 0.000 0.479 234 D N -0.175 120.333 120.400 0.180 0.000 2.144 234 D HA -0.141 4.499 4.640 0.000 0.000 0.200 234 D C 1.996 178.322 176.300 0.044 0.000 0.978 234 D CA 1.187 55.237 54.000 0.084 0.000 0.833 234 D CB -0.087 40.738 40.800 0.042 0.000 0.961 234 D HN 0.290 nan 8.370 nan 0.000 0.470 235 E N -0.718 119.500 120.200 0.030 0.000 2.152 235 E HA -0.144 4.206 4.350 0.000 0.000 0.192 235 E C 1.634 178.234 176.600 -0.000 0.000 0.983 235 E CA 0.734 57.137 56.400 0.006 0.000 0.818 235 E CB 0.178 29.875 29.700 -0.005 0.000 0.758 235 E HN 0.006 nan 8.360 nan 0.000 0.467 236 K N -0.365 120.032 120.400 -0.005 0.000 2.242 236 K HA 0.012 4.332 4.320 0.000 0.000 0.200 236 K C 1.441 178.050 176.600 0.016 0.000 1.050 236 K CA 0.588 56.866 56.287 -0.014 0.000 0.981 236 K CB 0.599 33.062 32.500 -0.060 0.000 0.795 236 K HN -0.062 nan 8.250 nan 0.000 0.477 237 V N -1.472 118.473 119.914 0.052 0.000 2.854 237 V HA 0.391 4.511 4.120 0.000 0.000 0.236 237 V C 0.445 176.574 176.094 0.058 0.000 1.157 237 V CA 0.214 62.564 62.300 0.085 0.000 1.187 237 V CB 0.520 32.448 31.823 0.174 0.000 0.949 237 V HN 0.324 nan 8.190 nan 0.000 0.488 238 G N 1.148 109.987 108.800 0.065 0.000 2.768 238 G HA2 -0.033 3.927 3.960 0.000 0.000 0.666 238 G HA3 -0.033 3.927 3.960 0.000 0.000 0.666 238 G C -0.801 174.112 174.900 0.021 0.000 1.162 238 G CA -0.367 44.748 45.100 0.026 0.000 1.226 238 G HN 0.291 nan 8.290 nan 0.000 0.535 239 V N 2.073 121.999 119.914 0.020 0.000 2.607 239 V HA 0.651 4.771 4.120 0.000 0.000 0.289 239 V C 1.683 177.747 176.094 -0.050 0.000 1.053 239 V CA 0.732 63.025 62.300 -0.011 0.000 0.996 239 V CB 1.490 33.298 31.823 -0.024 0.000 0.995 239 V HN 1.191 nan 8.190 nan 0.000 0.476 240 T N 0.144 114.660 114.554 -0.064 0.000 2.990 240 T HA 0.446 4.796 4.350 0.000 0.000 0.249 240 T C 0.607 175.206 174.700 -0.167 0.000 1.039 240 T CA 0.487 62.547 62.100 -0.067 0.000 1.036 240 T CB 0.523 69.376 68.868 -0.026 0.000 0.994 240 T HN 1.049 nan 8.240 nan 0.000 0.489 241 G N 0.325 108.972 108.800 -0.256 0.000 2.559 241 G HA2 0.597 4.557 3.960 0.000 0.000 0.291 241 G HA3 0.597 4.557 3.960 0.000 0.000 0.291 241 G C -2.057 172.609 174.900 -0.390 0.000 1.424 241 G CA -1.035 43.674 45.100 -0.651 0.000 0.786 241 G HN 0.314 nan 8.290 nan 0.000 0.485 242 L N -0.578 120.382 121.223 -0.438 0.000 2.303 242 L HA 0.834 5.174 4.340 0.000 0.000 0.266 242 L C -0.630 176.150 176.870 -0.148 0.000 1.011 242 L CA -1.298 53.391 54.840 -0.252 0.000 0.818 242 L CB 2.389 44.288 42.059 -0.266 0.000 1.326 242 L HN 0.293 nan 8.230 nan 0.000 0.435 243 V N 2.901 122.760 119.914 -0.091 0.000 2.532 243 V HA 0.333 4.453 4.120 0.000 0.000 0.294 243 V C -0.380 175.684 176.094 -0.049 0.000 1.036 243 V CA -0.322 61.972 62.300 -0.011 0.000 0.876 243 V CB 2.005 33.859 31.823 0.052 0.000 1.012 243 V HN 0.470 nan 8.190 nan 0.000 0.432 244 L N 5.203 126.389 121.223 -0.061 0.000 2.264 244 L HA 0.552 4.892 4.340 0.000 0.000 0.289 244 L C 0.698 177.579 176.870 0.019 0.000 1.044 244 L CA -0.112 54.704 54.840 -0.040 0.000 0.807 244 L CB 1.853 43.873 42.059 -0.066 0.000 1.192 244 L HN 0.775 nan 8.230 nan 0.000 0.425 245 T N -0.298 114.266 114.554 0.017 0.000 2.943 245 T HA 0.367 4.717 4.350 0.000 0.000 0.284 245 T C 0.215 174.939 174.700 0.040 0.000 1.015 245 T CA -0.812 61.306 62.100 0.030 0.000 1.042 245 T CB 1.589 70.466 68.868 0.015 0.000 1.055 245 T HN 0.609 nan 8.240 nan 0.000 0.500 246 K N 0.801 121.226 120.400 0.041 0.000 3.125 246 K HA -0.135 4.185 4.320 0.000 0.000 0.268 246 K C 0.717 177.353 176.600 0.060 0.000 1.078 246 K CA 0.300 56.612 56.287 0.042 0.000 0.775 246 K CB -2.061 30.460 32.500 0.037 0.000 1.253 246 K HN 0.666 nan 8.250 nan 0.000 0.486 247 L N 0.739 122.001 121.223 0.065 0.000 2.240 247 L HA -0.137 4.203 4.340 0.000 0.000 0.211 247 L C 2.352 179.211 176.870 -0.018 0.000 1.106 247 L CA 1.721 56.605 54.840 0.074 0.000 0.793 247 L CB -0.286 41.825 42.059 0.087 0.000 0.927 247 L HN 0.412 nan 8.230 nan 0.000 0.446 248 D N -0.850 119.540 120.400 -0.017 0.000 2.312 248 D HA -0.122 4.518 4.640 0.000 0.000 0.211 248 D C 1.652 177.944 176.300 -0.013 0.000 0.964 248 D CA 1.217 55.194 54.000 -0.039 0.000 0.877 248 D CB 0.055 40.845 40.800 -0.017 0.000 0.924 248 D HN 0.301 nan 8.370 nan 0.000 0.515 249 G N 0.234 109.044 108.800 0.018 0.000 3.126 249 G HA2 -0.041 3.919 3.960 0.000 0.000 0.224 249 G HA3 -0.041 3.919 3.960 0.000 0.000 0.224 249 G C -0.009 174.927 174.900 0.060 0.000 1.142 249 G CA -0.255 44.864 45.100 0.032 0.000 0.759 249 G HN 0.102 nan 8.290 nan 0.000 0.550 250 D N 0.550 121.008 120.400 0.096 0.000 2.280 250 D HA 0.553 5.193 4.640 0.000 0.000 0.243 250 D C 1.082 177.527 176.300 0.242 0.000 1.129 250 D CA -0.176 53.934 54.000 0.184 0.000 0.848 250 D CB 1.656 42.642 40.800 0.309 0.000 1.107 250 D HN -0.024 nan 8.370 nan 0.000 0.471 251 A N 4.675 127.608 122.820 0.188 0.000 2.115 251 A HA 0.088 4.409 4.320 0.000 0.000 0.211 251 A C 1.949 179.658 177.584 0.209 0.000 1.169 251 A CA 0.373 52.519 52.037 0.182 0.000 0.787 251 A CB 0.147 19.204 19.000 0.094 0.000 0.858 251 A HN 0.554 nan 8.150 nan 0.000 0.474 252 R N -1.233 119.350 120.500 0.138 0.000 2.036 252 R HA 0.322 4.662 4.340 0.000 0.000 0.216 252 R C 1.446 177.617 176.300 -0.216 0.000 1.241 252 R CA 1.004 57.102 56.100 -0.002 0.000 0.964 252 R CB -0.254 30.023 30.300 -0.040 0.000 0.828 252 R HN 0.657 nan 8.270 nan 0.000 0.468 253 G N -1.352 107.229 108.800 -0.365 0.000 2.175 253 G HA2 -0.170 3.791 3.960 0.000 0.000 0.182 253 G HA3 -0.170 3.791 3.960 0.000 0.000 0.182 253 G C 0.834 175.415 174.900 -0.530 0.000 1.003 253 G CA 0.158 44.635 45.100 -1.038 0.000 0.666 253 G HN 0.529 nan 8.290 nan 0.000 0.506 254 G N 0.943 109.575 108.800 -0.280 0.000 2.469 254 G HA2 0.124 4.084 3.960 0.000 0.000 0.219 254 G HA3 0.124 4.084 3.960 0.000 0.000 0.219 254 G C 1.968 176.784 174.900 -0.139 0.000 1.150 254 G CA 2.748 47.737 45.100 -0.184 0.000 0.763 254 G HN 1.578 nan 8.290 nan 0.000 0.561 255 A N 1.037 123.791 122.820 -0.110 0.000 1.898 255 A HA 0.344 4.664 4.320 0.000 0.000 0.216 255 A C 2.824 180.359 177.584 -0.083 0.000 1.181 255 A CA 2.171 54.164 52.037 -0.074 0.000 0.620 255 A CB -0.778 18.195 19.000 -0.044 0.000 0.819 255 A HN 0.808 nan 8.150 nan 0.000 0.442 256 A N -0.446 122.324 122.820 -0.084 0.000 1.930 256 A HA 0.020 4.340 4.320 0.000 0.000 0.217 256 A C 2.119 179.687 177.584 -0.026 0.000 1.175 256 A CA 1.427 53.440 52.037 -0.040 0.000 0.627 256 A CB -0.504 18.580 19.000 0.140 0.000 0.815 256 A HN 0.460 nan 8.150 nan 0.000 0.443 257 L N -0.629 120.543 121.223 -0.085 0.000 2.240 257 L HA -0.047 4.293 4.340 0.000 0.000 0.211 257 L C 2.320 179.178 176.870 -0.020 0.000 1.106 257 L CA 1.176 55.989 54.840 -0.044 0.000 0.793 257 L CB -0.063 41.927 42.059 -0.115 0.000 0.927 257 L HN 0.310 nan 8.230 nan 0.000 0.446 258 S N -0.449 115.226 115.700 -0.042 0.000 2.492 258 S HA 0.131 4.601 4.470 0.000 0.000 0.218 258 S C 2.163 176.771 174.600 0.013 0.000 1.016 258 S CA 0.480 58.676 58.200 -0.006 0.000 0.916 258 S CB 0.257 63.444 63.200 -0.022 0.000 0.791 258 S HN 0.383 nan 8.310 nan 0.000 0.513 259 A N 3.049 125.849 122.820 -0.033 0.000 1.881 259 A HA -0.288 4.032 4.320 0.000 0.000 0.219 259 A C 2.062 179.619 177.584 -0.046 0.000 1.215 259 A CA 2.238 54.237 52.037 -0.063 0.000 0.648 259 A CB -0.797 18.125 19.000 -0.129 0.000 0.832 259 A HN 0.465 nan 8.150 nan 0.000 0.455 260 R N -1.499 118.985 120.500 -0.027 0.000 2.097 260 R HA -0.277 4.063 4.340 0.000 0.000 0.236 260 R C 2.270 178.577 176.300 0.012 0.000 1.135 260 R CA 2.452 58.544 56.100 -0.013 0.000 0.934 260 R CB -0.607 29.704 30.300 0.017 0.000 0.846 260 R HN 0.801 nan 8.270 nan 0.000 0.431 261 H N -0.478 118.574 119.070 -0.030 0.000 2.321 261 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 261 H C 1.859 177.171 175.328 -0.028 0.000 1.087 261 H CA 2.221 58.255 56.048 -0.023 0.000 1.319 261 H CB -0.053 29.701 29.762 -0.013 0.000 1.379 261 H HN 0.088 nan 8.280 nan 0.000 0.501 262 V N -0.182 119.754 119.914 0.036 0.000 2.307 262 V HA -0.211 3.909 4.120 0.000 0.000 0.245 262 V C 2.573 178.618 176.094 -0.080 0.000 1.045 262 V CA 2.225 64.512 62.300 -0.022 0.000 1.024 262 V CB -0.742 31.104 31.823 0.037 0.000 0.651 262 V HN 0.829 nan 8.190 nan 0.000 0.449 263 T N -3.213 111.298 114.554 -0.071 0.000 3.015 263 T HA 0.283 4.633 4.350 0.000 0.000 0.250 263 T C 1.643 176.288 174.700 -0.091 0.000 1.057 263 T CA 1.055 63.109 62.100 -0.077 0.000 1.066 263 T CB 0.664 69.485 68.868 -0.079 0.000 0.959 263 T HN 0.988 nan 8.240 nan 0.000 0.488 264 G N 1.986 110.728 108.800 -0.097 0.000 2.166 264 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 264 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 264 G C -0.033 174.806 174.900 -0.100 0.000 0.986 264 G CA 0.434 45.479 45.100 -0.093 0.000 0.683 264 G HN 0.648 nan 8.290 nan 0.000 0.527 265 K N 0.766 121.090 120.400 -0.126 0.000 2.164 265 K HA 0.516 4.836 4.320 0.000 0.000 0.258 265 K C -2.366 174.095 176.600 -0.231 0.000 0.951 265 K CA -2.087 54.094 56.287 -0.177 0.000 0.844 265 K CB 2.184 34.571 32.500 -0.189 0.000 1.099 265 K HN 0.127 nan 8.250 nan 0.000 0.435 266 P HA 0.277 nan 4.420 nan 0.000 0.275 266 P C -0.236 176.759 177.300 -0.508 0.000 1.228 266 P CA -0.291 62.603 63.100 -0.343 0.000 0.786 266 P CB 0.647 32.160 31.700 -0.311 0.000 0.927 267 I N 3.724 124.058 120.570 -0.393 0.000 2.291 267 I HA 0.053 4.223 4.170 0.000 0.000 0.292 267 I C 1.133 177.095 176.117 -0.257 0.000 1.064 267 I CA -0.411 60.609 61.300 -0.466 0.000 1.269 267 I CB 0.178 37.639 38.000 -0.898 0.000 1.418 267 I HN 0.312 nan 8.210 nan 0.000 0.485 268 Y N 5.829 126.024 120.300 -0.174 0.000 2.176 268 Y HA 0.082 4.632 4.550 0.000 0.000 0.291 268 Y C 0.688 176.284 175.900 -0.506 0.000 1.122 268 Y CA 0.752 58.685 58.100 -0.278 0.000 1.128 268 Y CB -0.221 38.155 38.460 -0.139 0.000 1.005 268 Y HN 0.294 nan 8.280 nan 0.000 0.509 269 F N -1.776 118.222 119.950 0.080 0.000 2.631 269 F HA 0.713 5.240 4.527 0.000 0.000 0.328 269 F C -0.266 175.544 175.800 0.017 0.000 1.067 269 F CA -1.564 56.442 58.000 0.009 0.000 0.969 269 F CB 1.443 40.426 39.000 -0.028 0.000 1.332 269 F HN -0.266 nan 8.300 nan 0.000 0.490 270 A N 0.165 123.137 122.820 0.254 0.000 2.422 270 A HA 0.684 5.004 4.320 0.000 0.000 0.302 270 A C -0.605 177.065 177.584 0.143 0.000 1.041 270 A CA -0.596 51.559 52.037 0.198 0.000 0.708 270 A CB 1.075 20.264 19.000 0.316 0.000 1.257 270 A HN 0.979 nan 8.150 nan 0.000 0.414 271 G N 0.831 109.691 108.800 0.101 0.000 2.391 271 G HA2 0.481 4.441 3.960 0.000 0.000 0.305 271 G HA3 0.481 4.441 3.960 0.000 0.000 0.305 271 G C 0.605 175.543 174.900 0.064 0.000 1.072 271 G CA 0.344 45.486 45.100 0.070 0.000 1.016 271 G HN 1.684 nan 8.290 nan 0.000 0.418 272 V N 0.376 120.325 119.914 0.059 0.000 3.650 272 V HA 0.488 4.608 4.120 0.000 0.000 0.271 272 V C 0.779 176.889 176.094 0.026 0.000 1.281 272 V CA 0.648 62.972 62.300 0.040 0.000 1.120 272 V CB -0.877 30.974 31.823 0.046 0.000 0.856 272 V HN 1.022 nan 8.190 nan 0.000 0.443 273 S N -1.637 114.081 115.700 0.030 0.000 2.633 273 S HA 0.331 4.801 4.470 0.000 0.000 0.271 273 S C 0.016 174.630 174.600 0.024 0.000 1.112 273 S CA -0.246 57.968 58.200 0.023 0.000 0.828 273 S CB 1.323 64.536 63.200 0.023 0.000 1.086 273 S HN 0.021 nan 8.310 nan 0.000 0.461 274 E N 1.056 121.267 120.200 0.020 0.000 2.347 274 E HA 0.104 4.454 4.350 0.000 0.000 0.196 274 E C 0.184 176.795 176.600 0.019 0.000 1.008 274 E CA 0.672 57.083 56.400 0.018 0.000 0.852 274 E CB -0.157 29.552 29.700 0.015 0.000 0.783 274 E HN 0.500 nan 8.360 nan 0.000 0.505 275 K N 1.380 121.793 120.400 0.022 0.000 2.319 275 K HA 0.012 4.332 4.320 0.000 0.000 0.265 275 K C -1.554 175.062 176.600 0.028 0.000 1.000 275 K CA -1.215 55.086 56.287 0.023 0.000 0.943 275 K CB 0.440 32.955 32.500 0.024 0.000 0.950 275 K HN -0.133 nan 8.250 nan 0.000 0.485 276 P HA -0.162 nan 4.420 nan 0.000 0.221 276 P C -0.118 177.208 177.300 0.044 0.000 1.145 276 P CA 1.462 64.580 63.100 0.030 0.000 0.795 276 P CB 0.251 31.966 31.700 0.026 0.000 0.775 277 E N -0.719 119.510 120.200 0.048 0.000 2.474 277 E HA 0.182 4.532 4.350 0.000 0.000 0.195 277 E C 1.661 178.305 176.600 0.073 0.000 1.039 277 E CA 0.113 56.555 56.400 0.070 0.000 0.881 277 E CB -0.853 28.885 29.700 0.063 0.000 0.970 277 E HN 0.156 nan 8.360 nan 0.000 0.486 278 G N 1.234 110.067 108.800 0.054 0.000 3.397 278 G HA2 0.240 4.200 3.960 0.000 0.000 0.248 278 G HA3 0.240 4.200 3.960 0.000 0.000 0.248 278 G C -0.438 174.495 174.900 0.056 0.000 1.284 278 G CA -0.042 45.089 45.100 0.052 0.000 1.570 278 G HN 0.122 nan 8.290 nan 0.000 0.587 279 L N 0.103 121.366 121.223 0.067 0.000 2.476 279 L HA 0.590 4.930 4.340 0.000 0.000 0.269 279 L C -0.755 176.158 176.870 0.072 0.000 0.965 279 L CA -0.709 54.166 54.840 0.057 0.000 0.845 279 L CB 1.776 43.833 42.059 -0.003 0.000 1.259 279 L HN 0.418 nan 8.230 nan 0.000 0.403 280 E N 4.116 124.382 120.200 0.110 0.000 2.429 280 E HA 0.657 5.007 4.350 0.000 0.000 0.276 280 E C -2.927 173.674 176.600 0.001 0.000 0.953 280 E CA -2.540 53.903 56.400 0.072 0.000 0.787 280 E CB 1.472 31.244 29.700 0.120 0.000 1.307 280 E HN 0.212 nan 8.360 nan 0.000 0.458 281 P HA -0.018 nan 4.420 nan 0.000 0.266 281 P C -1.148 175.753 177.300 -0.666 0.000 1.195 281 P CA 0.002 62.698 63.100 -0.673 0.000 0.768 281 P CB 0.157 31.409 31.700 -0.748 0.000 0.838 282 F N 4.060 123.641 119.950 -0.616 0.000 2.445 282 F HA 0.287 4.814 4.527 -0.000 0.000 0.359 282 F C -0.555 174.991 175.800 -0.423 0.000 1.101 282 F CA -0.094 57.684 58.000 -0.370 0.000 1.177 282 F CB 0.035 38.926 39.000 -0.182 0.000 1.110 282 F HN 0.236 nan 8.300 nan 0.000 0.522 283 Y N 8.148 128.152 120.300 -0.495 0.000 2.478 283 Y HA 0.325 4.875 4.550 0.000 0.000 0.329 283 Y C -1.789 173.805 175.900 -0.510 0.000 0.967 283 Y CA -2.453 55.436 58.100 -0.351 0.000 1.255 283 Y CB 0.719 39.063 38.460 -0.194 0.000 1.103 283 Y HN 0.485 nan 8.280 nan 0.000 0.497 284 P HA -0.179 nan 4.420 nan 0.000 0.215 284 P C 1.007 178.249 177.300 -0.096 0.000 1.157 284 P CA 1.694 64.686 63.100 -0.181 0.000 0.868 284 P CB 0.515 32.217 31.700 0.004 0.000 0.788 285 E N -0.812 119.377 120.200 -0.018 0.000 2.051 285 E HA -0.215 4.135 4.350 0.000 0.000 0.192 285 E C 2.276 178.930 176.600 0.091 0.000 0.991 285 E CA 0.944 57.376 56.400 0.053 0.000 0.799 285 E CB -0.290 29.480 29.700 0.116 0.000 0.748 285 E HN 0.021 nan 8.360 nan 0.000 0.449 286 R N 0.719 121.236 120.500 0.028 0.000 2.081 286 R HA -0.156 4.184 4.340 0.000 0.000 0.235 286 R C 2.233 178.538 176.300 0.008 0.000 1.131 286 R CA 0.984 57.085 56.100 0.001 0.000 0.960 286 R CB -0.393 29.869 30.300 -0.063 0.000 0.856 286 R HN 0.142 nan 8.270 nan 0.000 0.436 287 L N 0.184 121.382 121.223 -0.042 0.000 2.093 287 L HA 0.099 4.439 4.340 0.000 0.000 0.208 287 L C 2.089 178.995 176.870 0.060 0.000 1.085 287 L CA 2.049 56.875 54.840 -0.024 0.000 0.755 287 L CB -0.860 41.129 42.059 -0.116 0.000 0.904 287 L HN 0.273 nan 8.230 nan 0.000 0.435 288 A N -0.449 122.394 122.820 0.039 0.000 1.883 288 A HA -0.094 4.226 4.320 0.000 0.000 0.217 288 A C 2.341 180.036 177.584 0.186 0.000 1.186 288 A CA 1.652 53.716 52.037 0.045 0.000 0.624 288 A CB -1.578 17.285 19.000 -0.227 0.000 0.822 288 A HN 0.509 nan 8.150 nan 0.000 0.444 289 G N -0.861 108.096 108.800 0.262 0.000 2.408 289 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 289 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 289 G C 1.761 176.737 174.900 0.126 0.000 1.150 289 G CA 0.797 46.042 45.100 0.241 0.000 0.776 289 G HN 0.555 nan 8.290 nan 0.000 0.542 290 R N -0.260 120.293 120.500 0.088 0.000 2.092 290 R HA 0.091 4.431 4.340 0.000 0.000 0.231 290 R C 2.535 178.879 176.300 0.073 0.000 1.119 290 R CA 0.853 56.985 56.100 0.053 0.000 0.970 290 R CB -0.356 29.955 30.300 0.018 0.000 0.864 290 R HN 0.372 nan 8.270 nan 0.000 0.440 291 I N 0.939 121.578 120.570 0.115 0.000 2.226 291 I HA -0.248 3.923 4.170 0.000 0.000 0.245 291 I C 1.639 177.830 176.117 0.123 0.000 1.100 291 I CA 1.217 62.604 61.300 0.146 0.000 1.374 291 I CB -0.035 38.089 38.000 0.208 0.000 1.057 291 I HN 0.124 nan 8.210 nan 0.000 0.413 292 L N 0.889 122.191 121.223 0.131 0.000 2.672 292 L HA 0.185 4.525 4.340 0.000 0.000 0.236 292 L C 1.319 178.237 176.870 0.081 0.000 1.186 292 L CA 0.129 55.039 54.840 0.118 0.000 0.977 292 L CB -0.850 41.303 42.059 0.156 0.000 1.203 292 L HN 0.471 nan 8.230 nan 0.000 0.448 293 G N 0.526 109.366 108.800 0.067 0.000 2.296 293 G HA2 -0.330 3.630 3.960 0.000 0.000 0.282 293 G HA3 -0.330 3.630 3.960 0.000 0.000 0.282 293 G C 0.378 175.295 174.900 0.029 0.000 1.014 293 G CA 0.498 45.623 45.100 0.042 0.000 0.812 293 G HN 0.366 nan 8.290 nan 0.000 0.508 294 M N 0.000 119.619 119.600 0.032 0.000 2.572 294 M HA 0.000 4.480 4.480 0.000 0.000 0.227 294 M CA 0.000 55.304 55.300 0.007 0.000 0.988 294 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 294 M HN 0.000 nan 8.290 nan 0.000 0.411