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 1gvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDAQTIATV KATIPLLVET GPKLTAHFYD RMFTHNPELK EIFNMSNQRN DATA SEQUENCE GDQREALFNA IAAYASNIEN LPALLPAVEK IAQKHTSFQI KPEQYNIVGE DATA SEQUENCE HLLATLDEMF SPGQEVLDAW GKAYGVLANV FINREAEIYN ENASKAGGWE DATA SEQUENCE GTRDFRIVAK TPRSALITSF ELEPVDGGAV AEYRPGQYLG VWLKPEGFPH DATA SEQUENCE QEIRQYSLTR KPDGKGYRIA VKREEGGQVS NWLHNHANVG DVVKLVAPAG DATA SEQUENCE DFFMAVADDT PVTLISAGVG QTPMLAMLDT LAKAGHTAQV NWFHAAENGD DATA SEQUENCE VHAFADEVKE LGQSLPRFTA HTWYRQPSEA DRAKGQFDSE GLMDLSKLEG DATA SEQUENCE AFSDPTMQFY LCGPVGFMQF TAKQLVDLGV KQENIHYECF GPHKVL 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 L N 3.135 124.341 121.223 -0.028 0.000 2.468 2 L HA 0.655 4.995 4.340 -0.000 0.000 0.254 2 L C 0.072 176.924 176.870 -0.030 0.000 1.171 2 L CA 0.520 55.341 54.840 -0.031 0.000 0.809 2 L CB 0.867 42.899 42.059 -0.044 0.000 1.155 2 L HN 0.711 nan 8.230 nan 0.000 0.473 3 D N -0.491 119.890 120.400 -0.031 0.000 2.497 3 D HA 0.476 5.116 4.640 -0.000 0.000 0.243 3 D C 0.495 176.775 176.300 -0.034 0.000 1.039 3 D CA -0.207 53.777 54.000 -0.028 0.000 1.052 3 D CB 0.730 41.517 40.800 -0.021 0.000 1.344 3 D HN 0.470 nan 8.370 nan 0.000 0.553 4 A N 0.056 122.858 122.820 -0.029 0.000 1.892 4 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 4 A C 2.034 179.597 177.584 -0.034 0.000 1.188 4 A CA 2.245 54.263 52.037 -0.031 0.000 0.631 4 A CB -0.978 18.008 19.000 -0.024 0.000 0.822 4 A HN 0.577 nan 8.150 nan 0.000 0.447 5 Q N -1.039 118.745 119.800 -0.028 0.000 2.050 5 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 5 Q C 2.287 178.264 176.000 -0.039 0.000 0.980 5 Q CA 2.276 58.062 55.803 -0.027 0.000 0.840 5 Q CB -0.604 28.124 28.738 -0.017 0.000 0.898 5 Q HN 0.674 nan 8.270 nan 0.000 0.424 6 T N 0.422 114.950 114.554 -0.043 0.000 2.720 6 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 6 T C 1.699 176.336 174.700 -0.105 0.000 1.037 6 T CA 1.207 63.269 62.100 -0.063 0.000 1.144 6 T CB -0.249 68.586 68.868 -0.056 0.000 0.864 6 T HN 0.207 nan 8.240 nan 0.000 0.444 7 I N 0.897 121.411 120.570 -0.094 0.000 2.315 7 I HA -0.141 4.028 4.170 -0.000 0.000 0.248 7 I C 2.677 178.731 176.117 -0.105 0.000 1.117 7 I CA 0.967 62.200 61.300 -0.112 0.000 1.404 7 I CB -0.246 37.705 38.000 -0.081 0.000 1.071 7 I HN 0.195 nan 8.210 nan 0.000 0.419 8 A N -0.434 122.343 122.820 -0.072 0.000 2.016 8 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 8 A C 2.292 179.844 177.584 -0.054 0.000 1.162 8 A CA 1.669 53.673 52.037 -0.055 0.000 0.662 8 A CB -0.721 18.258 19.000 -0.035 0.000 0.812 8 A HN 0.325 nan 8.150 nan 0.000 0.450 9 T N -0.479 114.038 114.554 -0.062 0.000 2.857 9 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 9 T C 1.835 176.495 174.700 -0.067 0.000 1.048 9 T CA 1.542 63.617 62.100 -0.041 0.000 1.139 9 T CB -0.174 68.677 68.868 -0.029 0.000 0.874 9 T HN 0.160 nan 8.240 nan 0.000 0.455 10 V N 1.115 120.907 119.914 -0.203 0.000 2.407 10 V HA -0.052 4.068 4.120 -0.000 0.000 0.245 10 V C 2.384 178.383 176.094 -0.158 0.000 1.041 10 V CA 1.381 63.442 62.300 -0.398 0.000 1.040 10 V CB -0.357 31.015 31.823 -0.751 0.000 0.671 10 V HN 0.387 nan 8.190 nan 0.000 0.455 11 K N 0.268 120.598 120.400 -0.118 0.000 2.211 11 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 11 K C 2.135 178.737 176.600 0.002 0.000 1.050 11 K CA 1.227 57.488 56.287 -0.043 0.000 0.945 11 K CB -0.272 32.201 32.500 -0.046 0.000 0.732 11 K HN 0.468 nan 8.250 nan 0.000 0.451 12 A N 0.906 123.726 122.820 0.000 0.000 2.119 12 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 12 A C 1.959 179.561 177.584 0.031 0.000 1.153 12 A CA 1.649 53.693 52.037 0.012 0.000 0.692 12 A CB -0.491 18.512 19.000 0.005 0.000 0.799 12 A HN 0.409 nan 8.150 nan 0.000 0.458 13 T N -3.200 111.406 114.554 0.086 0.000 3.086 13 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 13 T C 1.482 176.245 174.700 0.105 0.000 1.074 13 T CA 0.118 62.279 62.100 0.102 0.000 0.988 13 T CB -0.183 68.843 68.868 0.264 0.000 0.988 13 T HN 0.151 nan 8.240 nan 0.000 0.530 14 I N 2.407 123.052 120.570 0.125 0.000 2.315 14 I HA 0.042 4.212 4.170 -0.000 0.000 0.248 14 I C -0.736 175.409 176.117 0.046 0.000 1.117 14 I CA 0.321 61.692 61.300 0.118 0.000 1.404 14 I CB -1.791 36.270 38.000 0.102 0.000 1.071 14 I HN 0.205 nan 8.210 nan 0.000 0.419 15 P HA -0.101 nan 4.420 nan 0.000 0.221 15 P C 2.016 179.296 177.300 -0.033 0.000 1.150 15 P CA 0.875 63.974 63.100 -0.002 0.000 0.800 15 P CB -0.038 31.658 31.700 -0.006 0.000 0.787 16 L N -1.717 119.456 121.223 -0.084 0.000 2.240 16 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 16 L C 1.898 178.659 176.870 -0.183 0.000 1.106 16 L CA 1.547 56.275 54.840 -0.186 0.000 0.793 16 L CB -1.087 40.766 42.059 -0.342 0.000 0.927 16 L HN -0.179 nan 8.230 nan 0.000 0.446 17 L N -1.108 120.057 121.223 -0.097 0.000 2.162 17 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 17 L C 2.490 179.392 176.870 0.054 0.000 1.086 17 L CA 1.519 56.352 54.840 -0.011 0.000 0.778 17 L CB -0.507 41.566 42.059 0.024 0.000 0.928 17 L HN 0.334 nan 8.230 nan 0.000 0.446 18 V N -1.648 118.292 119.914 0.044 0.000 2.871 18 V HA -0.123 3.997 4.120 -0.000 0.000 0.256 18 V C 1.846 177.968 176.094 0.047 0.000 1.082 18 V CA 1.485 63.819 62.300 0.055 0.000 1.105 18 V CB -0.802 31.049 31.823 0.048 0.000 0.713 18 V HN 0.699 nan 8.190 nan 0.000 0.473 19 E N 0.646 120.866 120.200 0.034 0.000 2.481 19 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 19 E C 1.385 178.015 176.600 0.050 0.000 1.047 19 E CA 0.998 57.418 56.400 0.034 0.000 0.867 19 E CB -0.297 29.415 29.700 0.021 0.000 0.858 19 E HN 0.642 nan 8.360 nan 0.000 0.513 20 T N 0.055 114.653 114.554 0.073 0.000 3.054 20 T HA 0.204 4.554 4.350 -0.000 0.000 0.255 20 T C 1.582 176.319 174.700 0.062 0.000 1.035 20 T CA 0.060 62.214 62.100 0.091 0.000 0.941 20 T CB 0.635 69.616 68.868 0.189 0.000 1.026 20 T HN 0.349 nan 8.240 nan 0.000 0.533 21 G N 3.450 112.289 108.800 0.065 0.000 3.645 21 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.296 21 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.296 21 G C -0.805 174.110 174.900 0.025 0.000 1.048 21 G CA 1.694 46.832 45.100 0.063 0.000 0.970 21 G HN 0.416 nan 8.290 nan 0.000 1.298 22 P HA 0.115 nan 4.420 nan 0.000 0.219 22 P C 1.782 179.061 177.300 -0.034 0.000 1.154 22 P CA 1.376 64.471 63.100 -0.010 0.000 0.826 22 P CB -0.038 31.663 31.700 0.001 0.000 0.795 23 K N -0.133 120.253 120.400 -0.024 0.000 1.991 23 K HA -0.136 4.184 4.320 -0.000 0.000 0.212 23 K C 2.076 178.635 176.600 -0.068 0.000 1.049 23 K CA 1.217 57.486 56.287 -0.031 0.000 0.932 23 K CB -0.927 31.561 32.500 -0.021 0.000 0.717 23 K HN 0.062 nan 8.250 nan 0.000 0.441 24 L N 0.886 122.051 121.223 -0.096 0.000 1.978 24 L HA -0.293 4.047 4.340 -0.000 0.000 0.218 24 L C 2.275 178.924 176.870 -0.368 0.000 1.075 24 L CA 2.078 56.807 54.840 -0.184 0.000 0.767 24 L CB -0.784 41.228 42.059 -0.078 0.000 0.890 24 L HN 0.402 nan 8.230 nan 0.000 0.434 25 T N -0.179 114.068 114.554 -0.511 0.000 2.699 25 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 25 T C 1.842 176.443 174.700 -0.165 0.000 1.036 25 T CA 1.433 63.125 62.100 -0.681 0.000 1.147 25 T CB -0.425 68.241 68.868 -0.337 0.000 0.862 25 T HN 0.555 nan 8.240 nan 0.000 0.446 26 A N 0.929 123.721 122.820 -0.047 0.000 1.877 26 A HA -0.177 4.142 4.320 -0.000 0.000 0.216 26 A C 2.039 179.648 177.584 0.041 0.000 1.186 26 A CA 2.214 54.273 52.037 0.037 0.000 0.620 26 A CB -1.064 17.939 19.000 0.006 0.000 0.822 26 A HN 0.720 nan 8.150 nan 0.000 0.443 27 H N -2.034 116.972 119.070 -0.106 0.000 2.387 27 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 27 H C 1.732 176.984 175.328 -0.127 0.000 1.090 27 H CA 2.060 58.038 56.048 -0.116 0.000 1.332 27 H CB -0.236 29.445 29.762 -0.135 0.000 1.386 27 H HN 0.535 nan 8.280 nan 0.000 0.516 28 F N -0.142 119.716 119.950 -0.153 0.000 2.113 28 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 28 F C 1.524 177.071 175.800 -0.422 0.000 1.103 28 F CA 1.385 59.209 58.000 -0.292 0.000 1.248 28 F CB -0.633 38.061 39.000 -0.511 0.000 0.999 28 F HN 0.167 nan 8.300 nan 0.000 0.475 29 Y N 0.242 120.443 120.300 -0.166 0.000 2.373 29 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 29 Y C 2.216 177.919 175.900 -0.329 0.000 1.129 29 Y CA 1.477 59.349 58.100 -0.380 0.000 1.226 29 Y CB -0.547 37.860 38.460 -0.089 0.000 1.000 29 Y HN 0.238 nan 8.280 nan 0.000 0.549 30 D N 0.011 120.344 120.400 -0.112 0.000 2.183 30 D HA -0.154 4.486 4.640 -0.000 0.000 0.203 30 D C 2.274 178.389 176.300 -0.309 0.000 0.969 30 D CA 0.847 54.757 54.000 -0.150 0.000 0.842 30 D CB 0.021 40.723 40.800 -0.163 0.000 0.957 30 D HN 0.082 nan 8.370 nan 0.000 0.484 31 R N -0.584 119.668 120.500 -0.414 0.000 2.119 31 R HA 0.005 4.345 4.340 -0.000 0.000 0.222 31 R C 2.137 178.001 176.300 -0.727 0.000 1.088 31 R CA 0.489 56.323 56.100 -0.443 0.000 0.984 31 R CB -0.042 30.100 30.300 -0.263 0.000 0.884 31 R HN 0.266 nan 8.270 nan 0.000 0.447 32 M N -0.270 118.711 119.600 -1.032 0.000 2.064 32 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 32 M C 1.862 177.695 176.300 -0.778 0.000 1.073 32 M CA 1.842 56.354 55.300 -1.314 0.000 1.124 32 M CB -0.475 31.286 32.600 -1.398 0.000 1.326 32 M HN 0.147 nan 8.290 nan 0.000 0.410 33 F N -0.166 119.528 119.950 -0.427 0.000 2.333 33 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 33 F C 2.429 178.060 175.800 -0.282 0.000 1.083 33 F CA 0.866 58.691 58.000 -0.291 0.000 1.395 33 F CB -0.497 38.351 39.000 -0.254 0.000 1.056 33 F HN 0.210 nan 8.300 nan 0.000 0.529 34 T N -1.811 112.593 114.554 -0.250 0.000 2.809 34 T HA -0.155 4.195 4.350 -0.000 0.000 0.260 34 T C 1.352 175.839 174.700 -0.355 0.000 1.039 34 T CA 1.534 63.425 62.100 -0.349 0.000 1.141 34 T CB -0.363 68.154 68.868 -0.585 0.000 0.869 34 T HN 0.366 nan 8.240 nan 0.000 0.437 35 H N 0.300 119.295 119.070 -0.124 0.000 2.544 35 H HA 0.265 4.821 4.556 -0.000 0.000 0.269 35 H C 0.503 175.830 175.328 -0.002 0.000 0.970 35 H CA 0.429 56.455 56.048 -0.036 0.000 1.219 35 H CB 0.206 29.994 29.762 0.045 0.000 1.421 35 H HN 0.185 nan 8.280 nan 0.000 0.555 36 N N 0.660 119.374 118.700 0.023 0.000 2.679 36 N HA 0.071 4.811 4.740 -0.000 0.000 0.302 36 N C -2.118 173.426 175.510 0.056 0.000 1.941 36 N CA -0.928 52.154 53.050 0.052 0.000 0.875 36 N CB 1.175 39.699 38.487 0.062 0.000 1.278 36 N HN 0.094 nan 8.380 nan 0.000 0.490 37 P HA -0.249 nan 4.420 nan 0.000 0.218 37 P C 1.189 178.569 177.300 0.133 0.000 1.146 37 P CA 1.273 64.443 63.100 0.117 0.000 0.813 37 P CB 0.285 32.027 31.700 0.070 0.000 0.778 38 E N 0.762 121.031 120.200 0.116 0.000 2.331 38 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 38 E C 1.754 178.443 176.600 0.148 0.000 1.008 38 E CA 0.905 57.377 56.400 0.121 0.000 0.843 38 E CB -1.231 28.532 29.700 0.105 0.000 0.761 38 E HN 0.323 nan 8.360 nan 0.000 0.507 39 L N 0.339 121.679 121.223 0.195 0.000 2.465 39 L HA -0.013 4.327 4.340 -0.000 0.000 0.224 39 L C 2.361 179.480 176.870 0.415 0.000 1.145 39 L CA 0.683 55.701 54.840 0.297 0.000 0.834 39 L CB -0.213 42.016 42.059 0.283 0.000 0.944 39 L HN 0.018 nan 8.230 nan 0.000 0.451 40 K N -0.075 120.463 120.400 0.229 0.000 2.362 40 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 40 K C 1.416 177.958 176.600 -0.097 0.000 1.046 40 K CA 0.626 56.846 56.287 -0.112 0.000 0.952 40 K CB 0.131 32.264 32.500 -0.612 0.000 0.753 40 K HN 0.227 nan 8.250 nan 0.000 0.466 41 E N 0.111 120.338 120.200 0.045 0.000 2.481 41 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 41 E C 1.422 178.003 176.600 -0.032 0.000 1.047 41 E CA 0.633 57.063 56.400 0.050 0.000 0.867 41 E CB 0.218 29.975 29.700 0.094 0.000 0.858 41 E HN 0.394 nan 8.360 nan 0.000 0.513 42 I N -1.302 119.274 120.570 0.010 0.000 3.812 42 I HA 0.056 4.226 4.170 -0.000 0.000 0.292 42 I C 0.541 176.621 176.117 -0.063 0.000 1.206 42 I CA -0.049 61.205 61.300 -0.078 0.000 1.370 42 I CB 0.355 38.308 38.000 -0.078 0.000 1.328 42 I HN -0.140 nan 8.210 nan 0.000 0.453 43 F N 1.555 121.535 119.950 0.050 0.000 2.403 43 F HA 0.140 4.667 4.527 -0.000 0.000 0.320 43 F C 0.959 176.739 175.800 -0.033 0.000 1.176 43 F CA -0.062 57.957 58.000 0.032 0.000 1.206 43 F CB 0.215 39.297 39.000 0.137 0.000 1.235 43 F HN -0.066 nan 8.300 nan 0.000 0.565 44 N N 1.971 120.770 118.700 0.164 0.000 2.442 44 N HA 0.070 4.810 4.740 -0.000 0.000 0.265 44 N C 0.209 175.689 175.510 -0.049 0.000 1.138 44 N CA -0.381 52.692 53.050 0.038 0.000 0.956 44 N CB 0.419 38.927 38.487 0.035 0.000 1.067 44 N HN 0.460 nan 8.380 nan 0.000 0.474 45 M N 1.556 121.095 119.600 -0.102 0.000 2.356 45 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 45 M C 0.680 176.906 176.300 -0.123 0.000 1.097 45 M CA -0.013 55.188 55.300 -0.166 0.000 0.991 45 M CB -0.913 31.565 32.600 -0.203 0.000 1.450 45 M HN 0.415 nan 8.290 nan 0.000 0.495 46 S N 1.757 117.390 115.700 -0.112 0.000 2.558 46 S HA 0.014 4.484 4.470 -0.000 0.000 0.288 46 S C 1.093 175.637 174.600 -0.094 0.000 1.318 46 S CA 0.051 58.182 58.200 -0.114 0.000 1.056 46 S CB 0.534 63.672 63.200 -0.103 0.000 0.853 46 S HN 0.329 nan 8.310 nan 0.000 0.505 47 N N 2.397 121.046 118.700 -0.086 0.000 2.571 47 N HA -0.005 4.735 4.740 -0.000 0.000 0.189 47 N C 1.208 176.685 175.510 -0.056 0.000 1.154 47 N CA 0.409 53.417 53.050 -0.071 0.000 0.907 47 N CB -0.132 38.318 38.487 -0.062 0.000 0.977 47 N HN 0.628 nan 8.380 nan 0.000 0.449 48 Q N 0.638 120.407 119.800 -0.051 0.000 2.356 48 Q HA 0.094 4.434 4.340 -0.000 0.000 0.205 48 Q C 0.037 176.018 176.000 -0.031 0.000 0.901 48 Q CA -0.064 55.718 55.803 -0.034 0.000 0.938 48 Q CB 0.258 28.982 28.738 -0.024 0.000 1.081 48 Q HN 0.370 nan 8.270 nan 0.000 0.517 49 R N 0.490 120.964 120.500 -0.043 0.000 2.774 49 R HA 0.076 4.416 4.340 -0.000 0.000 0.269 49 R C 0.097 176.374 176.300 -0.039 0.000 1.068 49 R CA 0.573 56.651 56.100 -0.038 0.000 1.180 49 R CB 0.122 30.392 30.300 -0.050 0.000 1.077 49 R HN 0.048 nan 8.270 nan 0.000 0.513 50 N N -0.292 118.390 118.700 -0.030 0.000 2.205 50 N HA 0.119 4.859 4.740 -0.000 0.000 0.201 50 N C 0.819 176.306 175.510 -0.038 0.000 1.128 50 N CA 0.165 53.197 53.050 -0.029 0.000 0.867 50 N CB 0.795 39.273 38.487 -0.015 0.000 0.996 50 N HN 0.963 nan 8.380 nan 0.000 0.503 51 G N 0.094 108.864 108.800 -0.051 0.000 2.141 51 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 51 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 51 G C 0.286 175.160 174.900 -0.043 0.000 0.982 51 G CA 0.402 45.459 45.100 -0.072 0.000 0.662 51 G HN 0.338 nan 8.290 nan 0.000 0.527 52 D N 0.001 120.392 120.400 -0.015 0.000 2.137 52 D HA -0.017 4.623 4.640 -0.000 0.000 0.202 52 D C 2.457 178.772 176.300 0.024 0.000 0.970 52 D CA 1.028 55.033 54.000 0.010 0.000 0.837 52 D CB -0.045 40.766 40.800 0.019 0.000 0.981 52 D HN 0.402 nan 8.370 nan 0.000 0.475 53 Q N 0.599 120.412 119.800 0.022 0.000 2.135 53 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 53 Q C 2.249 178.296 176.000 0.078 0.000 0.981 53 Q CA 0.982 56.811 55.803 0.044 0.000 0.856 53 Q CB -0.171 28.588 28.738 0.034 0.000 0.902 53 Q HN 0.340 nan 8.270 nan 0.000 0.425 54 R N 0.435 120.935 120.500 0.001 0.000 2.066 54 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 54 R C 2.261 178.650 176.300 0.148 0.000 1.131 54 R CA 1.310 57.361 56.100 -0.081 0.000 0.955 54 R CB -0.177 29.769 30.300 -0.590 0.000 0.851 54 R HN 0.332 nan 8.270 nan 0.000 0.432 55 E N 0.280 120.531 120.200 0.084 0.000 2.085 55 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 55 E C 1.824 178.519 176.600 0.158 0.000 0.994 55 E CA 1.376 57.860 56.400 0.139 0.000 0.801 55 E CB -0.019 29.725 29.700 0.072 0.000 0.743 55 E HN 0.398 nan 8.360 nan 0.000 0.453 56 A N 1.035 123.923 122.820 0.114 0.000 1.930 56 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 56 A C 2.179 179.803 177.584 0.067 0.000 1.175 56 A CA 1.025 53.112 52.037 0.083 0.000 0.627 56 A CB -0.641 18.402 19.000 0.073 0.000 0.815 56 A HN 0.432 nan 8.150 nan 0.000 0.443 57 L N -1.856 119.444 121.223 0.129 0.000 1.994 57 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 57 L C 2.391 179.287 176.870 0.043 0.000 1.071 57 L CA 2.263 57.174 54.840 0.119 0.000 0.745 57 L CB -0.369 41.859 42.059 0.282 0.000 0.892 57 L HN 0.418 nan 8.230 nan 0.000 0.431 58 F N 1.037 120.981 119.950 -0.009 0.000 2.134 58 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 58 F C 2.326 178.036 175.800 -0.151 0.000 1.097 58 F CA 1.840 59.725 58.000 -0.193 0.000 1.264 58 F CB -0.333 38.540 39.000 -0.212 0.000 1.001 58 F HN 0.214 nan 8.300 nan 0.000 0.479 59 N N 0.649 119.354 118.700 0.009 0.000 2.166 59 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 59 N C 1.993 177.376 175.510 -0.212 0.000 1.019 59 N CA 1.341 54.355 53.050 -0.061 0.000 0.856 59 N CB -0.767 37.747 38.487 0.045 0.000 0.993 59 N HN 0.407 nan 8.380 nan 0.000 0.426 60 A N 1.112 123.758 122.820 -0.291 0.000 1.933 60 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 60 A C 2.309 179.523 177.584 -0.616 0.000 1.175 60 A CA 0.800 52.448 52.037 -0.648 0.000 0.628 60 A CB -0.596 17.977 19.000 -0.713 0.000 0.814 60 A HN 0.209 nan 8.150 nan 0.000 0.444 61 I N -0.367 119.967 120.570 -0.393 0.000 2.286 61 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 61 I C 2.913 178.966 176.117 -0.106 0.000 1.115 61 I CA 0.997 62.172 61.300 -0.207 0.000 1.392 61 I CB -0.244 37.609 38.000 -0.246 0.000 1.065 61 I HN 0.376 nan 8.210 nan 0.000 0.418 62 A N 0.528 123.190 122.820 -0.263 0.000 1.897 62 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 62 A C 2.494 180.144 177.584 0.111 0.000 1.181 62 A CA 1.623 53.642 52.037 -0.030 0.000 0.620 62 A CB -0.670 18.225 19.000 -0.175 0.000 0.821 62 A HN 0.407 nan 8.150 nan 0.000 0.443 63 A N -1.609 121.234 122.820 0.039 0.000 1.970 63 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 63 A C 2.098 179.857 177.584 0.291 0.000 1.170 63 A CA 1.096 53.219 52.037 0.144 0.000 0.645 63 A CB -0.644 18.445 19.000 0.149 0.000 0.816 63 A HN 0.664 nan 8.150 nan 0.000 0.447 64 Y N -0.673 119.664 120.300 0.062 0.000 2.206 64 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 64 Y C 3.017 178.940 175.900 0.039 0.000 1.123 64 Y CA 0.286 58.426 58.100 0.068 0.000 1.142 64 Y CB -0.171 38.368 38.460 0.131 0.000 1.006 64 Y HN 0.370 nan 8.280 nan 0.000 0.518 65 A N 0.335 123.289 122.820 0.222 0.000 1.978 65 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 65 A C 2.264 179.787 177.584 -0.102 0.000 1.170 65 A CA 2.041 54.128 52.037 0.083 0.000 0.636 65 A CB -0.909 18.188 19.000 0.162 0.000 0.810 65 A HN 0.500 nan 8.150 nan 0.000 0.448 66 S N 0.247 115.893 115.700 -0.090 0.000 2.527 66 S HA -0.065 4.405 4.470 -0.000 0.000 0.222 66 S C 0.902 175.454 174.600 -0.080 0.000 0.985 66 S CA 0.636 58.735 58.200 -0.169 0.000 0.921 66 S CB -0.299 62.850 63.200 -0.085 0.000 0.772 66 S HN 0.774 nan 8.310 nan 0.000 0.529 67 N N 0.463 119.154 118.700 -0.015 0.000 2.553 67 N HA 0.133 4.873 4.740 -0.000 0.000 0.298 67 N C 0.477 175.970 175.510 -0.029 0.000 1.596 67 N CA -0.388 52.651 53.050 -0.019 0.000 0.910 67 N CB 0.212 38.702 38.487 0.005 0.000 1.336 67 N HN 0.273 nan 8.380 nan 0.000 0.497 68 I N 1.636 122.183 120.570 -0.039 0.000 2.454 68 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 68 I C 1.454 177.538 176.117 -0.055 0.000 1.156 68 I CA 1.414 62.689 61.300 -0.041 0.000 1.433 68 I CB 0.105 38.079 38.000 -0.042 0.000 1.082 68 I HN 0.179 nan 8.210 nan 0.000 0.432 69 E N 0.375 120.541 120.200 -0.055 0.000 2.110 69 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 69 E C 1.095 177.663 176.600 -0.054 0.000 0.988 69 E CA 1.264 57.633 56.400 -0.052 0.000 0.804 69 E CB -0.760 28.912 29.700 -0.048 0.000 0.745 69 E HN 0.492 nan 8.360 nan 0.000 0.458 70 N N 0.936 119.603 118.700 -0.054 0.000 2.410 70 N HA 0.050 4.790 4.740 -0.000 0.000 0.231 70 N C 0.970 176.430 175.510 -0.083 0.000 1.172 70 N CA -0.014 53.000 53.050 -0.059 0.000 0.849 70 N CB 0.402 38.859 38.487 -0.049 0.000 1.116 70 N HN 0.127 nan 8.380 nan 0.000 0.485 71 L N 2.178 123.346 121.223 -0.091 0.000 2.043 71 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 71 L C -0.797 175.994 176.870 -0.131 0.000 1.075 71 L CA 2.043 56.808 54.840 -0.125 0.000 0.752 71 L CB -1.120 40.871 42.059 -0.113 0.000 0.891 71 L HN 0.046 nan 8.230 nan 0.000 0.432 72 P HA -0.325 nan 4.420 nan 0.000 0.222 72 P C 1.350 178.593 177.300 -0.095 0.000 1.159 72 P CA 2.622 65.668 63.100 -0.089 0.000 0.920 72 P CB -0.334 31.326 31.700 -0.066 0.000 0.793 73 A N -1.622 121.144 122.820 -0.091 0.000 2.119 73 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 73 A C 2.117 179.626 177.584 -0.124 0.000 1.153 73 A CA 0.921 52.906 52.037 -0.086 0.000 0.692 73 A CB -1.304 17.657 19.000 -0.066 0.000 0.799 73 A HN 0.182 nan 8.150 nan 0.000 0.458 74 L N -0.926 120.186 121.223 -0.186 0.000 2.509 74 L HA 0.107 4.446 4.340 -0.000 0.000 0.222 74 L C 1.918 178.634 176.870 -0.258 0.000 1.123 74 L CA -0.019 54.646 54.840 -0.292 0.000 0.856 74 L CB -0.298 41.471 42.059 -0.484 0.000 0.985 74 L HN 0.291 nan 8.230 nan 0.000 0.456 75 L N 0.525 121.632 121.223 -0.194 0.000 2.129 75 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 75 L C -0.275 176.511 176.870 -0.140 0.000 1.087 75 L CA 1.370 56.104 54.840 -0.177 0.000 0.757 75 L CB -1.485 40.491 42.059 -0.138 0.000 0.896 75 L HN 0.276 nan 8.230 nan 0.000 0.434 76 P HA -0.063 nan 4.420 nan 0.000 0.222 76 P C 1.306 178.557 177.300 -0.082 0.000 1.153 76 P CA 1.348 64.400 63.100 -0.081 0.000 0.798 76 P CB 0.093 31.758 31.700 -0.059 0.000 0.796 77 A N -0.623 122.148 122.820 -0.081 0.000 2.021 77 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 77 A C 2.215 179.818 177.584 0.032 0.000 1.163 77 A CA 0.984 53.011 52.037 -0.018 0.000 0.676 77 A CB -1.392 17.635 19.000 0.046 0.000 0.818 77 A HN 0.002 nan 8.150 nan 0.000 0.453 78 V N 0.119 119.986 119.914 -0.078 0.000 2.453 78 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 78 V C 2.549 178.571 176.094 -0.120 0.000 1.048 78 V CA 2.294 64.496 62.300 -0.164 0.000 1.049 78 V CB -0.461 31.085 31.823 -0.462 0.000 0.672 78 V HN 0.739 nan 8.190 nan 0.000 0.457 79 E N 1.028 121.168 120.200 -0.100 0.000 2.072 79 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 79 E C 2.209 178.809 176.600 -0.001 0.000 0.985 79 E CA 1.762 58.129 56.400 -0.055 0.000 0.801 79 E CB -0.317 29.355 29.700 -0.047 0.000 0.750 79 E HN 0.535 nan 8.360 nan 0.000 0.452 80 K N -0.082 120.313 120.400 -0.009 0.000 2.097 80 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 80 K C 2.019 178.640 176.600 0.035 0.000 1.049 80 K CA 1.648 57.936 56.287 0.002 0.000 0.933 80 K CB -0.184 32.256 32.500 -0.099 0.000 0.717 80 K HN 0.221 nan 8.250 nan 0.000 0.442 81 I N 0.648 121.249 120.570 0.051 0.000 2.406 81 I HA -0.144 4.026 4.170 -0.000 0.000 0.249 81 I C 2.404 178.465 176.117 -0.093 0.000 1.122 81 I CA 0.858 62.142 61.300 -0.027 0.000 1.431 81 I CB -0.231 37.829 38.000 0.099 0.000 1.087 81 I HN 0.195 nan 8.210 nan 0.000 0.424 82 A N 0.283 123.168 122.820 0.108 0.000 1.933 82 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 82 A C 2.301 179.949 177.584 0.106 0.000 1.175 82 A CA 1.292 53.429 52.037 0.167 0.000 0.628 82 A CB -0.404 18.655 19.000 0.099 0.000 0.814 82 A HN 0.375 nan 8.150 nan 0.000 0.444 83 Q N -0.320 119.531 119.800 0.085 0.000 2.124 83 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 83 Q C 2.092 178.232 176.000 0.233 0.000 0.977 83 Q CA 1.746 57.614 55.803 0.109 0.000 0.850 83 Q CB -0.318 28.492 28.738 0.119 0.000 0.901 83 Q HN 0.812 nan 8.270 nan 0.000 0.429 84 K N 0.131 120.679 120.400 0.248 0.000 2.097 84 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 84 K C 1.732 178.588 176.600 0.426 0.000 1.050 84 K CA 1.041 57.521 56.287 0.322 0.000 0.938 84 K CB -0.086 32.500 32.500 0.144 0.000 0.718 84 K HN 0.360 nan 8.250 nan 0.000 0.442 85 H N -0.796 118.424 119.070 0.249 0.000 2.421 85 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 85 H C 1.921 177.446 175.328 0.329 0.000 1.087 85 H CA 1.304 57.500 56.048 0.246 0.000 1.330 85 H CB 0.206 30.090 29.762 0.203 0.000 1.388 85 H HN 0.211 nan 8.280 nan 0.000 0.526 86 T N -0.360 114.399 114.554 0.342 0.000 2.803 86 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 86 T C 2.141 177.067 174.700 0.376 0.000 1.052 86 T CA 1.478 63.708 62.100 0.217 0.000 1.136 86 T CB -0.114 68.714 68.868 -0.067 0.000 0.864 86 T HN 0.319 nan 8.240 nan 0.000 0.467 87 S N 0.472 116.404 115.700 0.386 0.000 2.406 87 S HA 0.069 4.539 4.470 -0.000 0.000 0.228 87 S C 1.302 176.132 174.600 0.383 0.000 1.020 87 S CA 0.632 59.027 58.200 0.325 0.000 0.965 87 S CB -0.293 63.058 63.200 0.253 0.000 0.798 87 S HN 0.498 nan 8.310 nan 0.000 0.488 88 F N 1.717 121.873 119.950 0.343 0.000 2.811 88 F HA 0.221 4.748 4.527 -0.000 0.000 0.301 88 F C 0.833 176.893 175.800 0.433 0.000 1.151 88 F CA 0.063 58.225 58.000 0.269 0.000 1.412 88 F CB -0.398 38.615 39.000 0.023 0.000 1.113 88 F HN -0.038 nan 8.300 nan 0.000 0.579 89 Q N 0.754 120.932 119.800 0.630 0.000 2.451 89 Q HA -0.210 4.130 4.340 -0.000 0.000 0.305 89 Q C -0.213 176.025 176.000 0.396 0.000 1.345 89 Q CA 0.483 56.593 55.803 0.513 0.000 0.854 89 Q CB -1.803 27.191 28.738 0.426 0.000 1.162 89 Q HN 0.245 nan 8.270 nan 0.000 0.440 90 I N 0.527 121.323 120.570 0.377 0.000 2.692 90 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 90 I C 1.100 177.380 176.117 0.271 0.000 1.159 90 I CA 0.725 62.123 61.300 0.163 0.000 1.423 90 I CB 0.487 38.425 38.000 -0.104 0.000 1.380 90 I HN -0.005 nan 8.210 nan 0.000 0.580 91 K N 6.811 127.317 120.400 0.176 0.000 2.395 91 K HA 0.434 4.753 4.320 -0.000 0.000 0.245 91 K C -1.915 174.880 176.600 0.326 0.000 1.017 91 K CA -1.600 54.832 56.287 0.241 0.000 0.852 91 K CB 1.291 33.876 32.500 0.143 0.000 1.311 91 K HN 0.039 nan 8.250 nan 0.000 0.452 92 P HA -0.128 nan 4.420 nan 0.000 0.218 92 P C 1.033 178.503 177.300 0.283 0.000 1.149 92 P CA 1.218 64.526 63.100 0.346 0.000 0.817 92 P CB 0.377 32.191 31.700 0.190 0.000 0.785 93 E N 0.187 120.497 120.200 0.183 0.000 2.110 93 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 93 E C 1.846 178.522 176.600 0.128 0.000 0.988 93 E CA 0.985 57.467 56.400 0.136 0.000 0.804 93 E CB -0.191 29.568 29.700 0.098 0.000 0.745 93 E HN 0.288 nan 8.360 nan 0.000 0.458 94 Q N -0.892 118.967 119.800 0.099 0.000 2.224 94 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 94 Q C 1.625 177.623 176.000 -0.004 0.000 0.970 94 Q CA 1.134 56.946 55.803 0.015 0.000 0.865 94 Q CB -0.067 28.627 28.738 -0.074 0.000 0.922 94 Q HN 0.417 nan 8.270 nan 0.000 0.445 95 Y N 0.885 121.258 120.300 0.122 0.000 2.293 95 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 95 Y C 1.954 178.005 175.900 0.251 0.000 1.137 95 Y CA 0.835 59.051 58.100 0.193 0.000 1.202 95 Y CB 0.025 38.567 38.460 0.137 0.000 0.990 95 Y HN 0.170 nan 8.280 nan 0.000 0.537 96 N N 0.172 119.049 118.700 0.295 0.000 2.142 96 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 96 N C 1.864 177.430 175.510 0.093 0.000 1.023 96 N CA 1.360 54.530 53.050 0.200 0.000 0.852 96 N CB -0.416 38.150 38.487 0.132 0.000 0.998 96 N HN 0.339 nan 8.380 nan 0.000 0.424 97 I N 0.179 120.787 120.570 0.064 0.000 2.179 97 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 97 I C 1.979 178.090 176.117 -0.010 0.000 1.088 97 I CA 0.830 62.122 61.300 -0.014 0.000 1.357 97 I CB -0.274 37.758 38.000 0.053 0.000 1.051 97 I HN -0.081 nan 8.210 nan 0.000 0.409 98 V N 1.097 121.067 119.914 0.094 0.000 2.490 98 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 98 V C 2.481 178.568 176.094 -0.011 0.000 1.061 98 V CA 2.067 64.458 62.300 0.152 0.000 1.064 98 V CB -1.059 30.895 31.823 0.218 0.000 0.670 98 V HN 0.580 nan 8.190 nan 0.000 0.461 99 G N -0.741 107.986 108.800 -0.122 0.000 2.403 99 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 99 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 99 G C 1.439 176.214 174.900 -0.209 0.000 1.154 99 G CA 0.558 45.405 45.100 -0.421 0.000 0.784 99 G HN 0.554 nan 8.290 nan 0.000 0.538 100 E N -0.071 120.016 120.200 -0.187 0.000 2.106 100 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 100 E C 2.212 178.635 176.600 -0.296 0.000 0.984 100 E CA 0.754 56.997 56.400 -0.261 0.000 0.806 100 E CB -0.147 29.323 29.700 -0.382 0.000 0.750 100 E HN 0.431 nan 8.360 nan 0.000 0.458 101 H N 0.120 119.150 119.070 -0.067 0.000 2.470 101 H HA -0.038 4.518 4.556 -0.000 0.000 0.289 101 H C 2.172 177.562 175.328 0.103 0.000 1.033 101 H CA 0.670 56.667 56.048 -0.085 0.000 1.331 101 H CB -0.005 29.538 29.762 -0.365 0.000 1.414 101 H HN 0.131 nan 8.280 nan 0.000 0.545 102 L N 0.555 121.916 121.223 0.231 0.000 2.044 102 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 102 L C 2.093 178.966 176.870 0.005 0.000 1.075 102 L CA 1.328 56.261 54.840 0.155 0.000 0.747 102 L CB -0.742 41.239 42.059 -0.130 0.000 0.903 102 L HN 0.078 nan 8.230 nan 0.000 0.435 103 L N -0.298 120.901 121.223 -0.040 0.000 2.093 103 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 103 L C 2.684 179.547 176.870 -0.013 0.000 1.085 103 L CA 0.989 55.811 54.840 -0.030 0.000 0.755 103 L CB -0.903 41.154 42.059 -0.004 0.000 0.904 103 L HN 0.399 nan 8.230 nan 0.000 0.435 104 A N -0.593 122.226 122.820 -0.000 0.000 1.969 104 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 104 A C 2.360 179.966 177.584 0.037 0.000 1.169 104 A CA 2.105 54.151 52.037 0.014 0.000 0.635 104 A CB -0.719 18.294 19.000 0.022 0.000 0.810 104 A HN 0.339 nan 8.150 nan 0.000 0.445 105 T N 0.358 114.951 114.554 0.065 0.000 2.777 105 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 105 T C 1.805 176.388 174.700 -0.195 0.000 1.040 105 T CA 1.269 63.365 62.100 -0.006 0.000 1.141 105 T CB -0.339 68.596 68.868 0.112 0.000 0.868 105 T HN 0.364 nan 8.240 nan 0.000 0.444 106 L N 0.818 121.980 121.223 -0.102 0.000 2.042 106 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 106 L C 2.551 179.400 176.870 -0.036 0.000 1.076 106 L CA 1.446 56.258 54.840 -0.047 0.000 0.749 106 L CB -0.494 41.518 42.059 -0.080 0.000 0.893 106 L HN 0.240 nan 8.230 nan 0.000 0.432 107 D N 0.087 120.465 120.400 -0.037 0.000 2.077 107 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 107 D C 2.056 178.306 176.300 -0.083 0.000 0.986 107 D CA 1.388 55.377 54.000 -0.018 0.000 0.829 107 D CB 0.077 40.876 40.800 -0.002 0.000 0.983 107 D HN 0.222 nan 8.370 nan 0.000 0.453 108 E N -0.820 119.322 120.200 -0.097 0.000 2.097 108 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 108 E C 2.147 178.579 176.600 -0.281 0.000 1.000 108 E CA 1.092 57.431 56.400 -0.102 0.000 0.804 108 E CB -0.052 29.682 29.700 0.056 0.000 0.740 108 E HN 0.390 nan 8.360 nan 0.000 0.454 109 M N -1.091 118.151 119.600 -0.596 0.000 2.288 109 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 109 M C 1.236 176.966 176.300 -0.950 0.000 1.072 109 M CA 1.356 56.086 55.300 -0.950 0.000 1.132 109 M CB -0.034 31.608 32.600 -1.595 0.000 1.386 109 M HN 0.137 nan 8.290 nan 0.000 0.432 110 F N -1.006 118.888 119.950 -0.093 0.000 2.819 110 F HA 0.252 4.779 4.527 -0.000 0.000 0.325 110 F C 0.959 176.739 175.800 -0.033 0.000 1.041 110 F CA -0.252 57.713 58.000 -0.058 0.000 1.184 110 F CB 0.130 39.095 39.000 -0.059 0.000 1.019 110 F HN -0.117 nan 8.300 nan 0.000 0.590 111 S N 1.429 117.190 115.700 0.102 0.000 3.697 111 S HA -0.103 4.367 4.470 -0.000 0.000 0.388 111 S C -1.780 172.879 174.600 0.097 0.000 0.941 111 S CA 0.296 58.539 58.200 0.072 0.000 1.247 111 S CB -0.924 62.303 63.200 0.044 0.000 0.904 111 S HN 0.261 nan 8.310 nan 0.000 0.518 112 P HA 0.264 nan 4.420 nan 0.000 0.241 112 P C 0.911 178.255 177.300 0.075 0.000 1.191 112 P CA 1.300 64.460 63.100 0.100 0.000 0.771 112 P CB -0.283 31.486 31.700 0.115 0.000 0.929 113 G N 0.757 109.596 108.800 0.065 0.000 2.699 113 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 113 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 113 G C 0.306 175.242 174.900 0.060 0.000 1.301 113 G CA 0.022 45.154 45.100 0.053 0.000 0.816 113 G HN 0.201 nan 8.290 nan 0.000 0.595 114 Q N -0.325 119.505 119.800 0.050 0.000 2.084 114 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 114 Q C 2.361 178.398 176.000 0.063 0.000 0.978 114 Q CA 2.503 58.338 55.803 0.052 0.000 0.844 114 Q CB -0.200 28.561 28.738 0.040 0.000 0.898 114 Q HN 0.695 nan 8.270 nan 0.000 0.426 115 E N -0.766 119.467 120.200 0.056 0.000 2.070 115 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 115 E C 1.896 178.545 176.600 0.082 0.000 1.004 115 E CA 1.696 58.130 56.400 0.056 0.000 0.805 115 E CB -0.062 29.664 29.700 0.043 0.000 0.744 115 E HN 0.276 nan 8.360 nan 0.000 0.451 116 V N 1.312 121.289 119.914 0.104 0.000 2.295 116 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 116 V C 2.473 178.717 176.094 0.251 0.000 1.049 116 V CA 1.381 63.784 62.300 0.172 0.000 1.024 116 V CB -0.393 31.530 31.823 0.168 0.000 0.648 116 V HN 0.263 nan 8.190 nan 0.000 0.447 117 L N -0.406 120.926 121.223 0.183 0.000 2.141 117 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 117 L C 2.164 179.141 176.870 0.179 0.000 1.094 117 L CA 1.482 56.431 54.840 0.183 0.000 0.763 117 L CB -0.649 41.474 42.059 0.107 0.000 0.908 117 L HN 0.336 nan 8.230 nan 0.000 0.437 118 D N 0.117 120.595 120.400 0.129 0.000 2.123 118 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 118 D C 2.271 178.633 176.300 0.103 0.000 0.976 118 D CA 1.279 55.340 54.000 0.101 0.000 0.831 118 D CB 0.006 40.846 40.800 0.067 0.000 0.974 118 D HN 0.253 nan 8.370 nan 0.000 0.469 119 A N -0.171 122.704 122.820 0.091 0.000 1.883 119 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 119 A C 2.038 179.624 177.584 0.004 0.000 1.186 119 A CA 1.255 53.302 52.037 0.017 0.000 0.624 119 A CB -1.317 17.665 19.000 -0.031 0.000 0.822 119 A HN 0.367 nan 8.150 nan 0.000 0.444 120 W N -0.147 121.180 121.300 0.046 0.000 2.392 120 W HA 0.009 4.669 4.660 -0.000 0.000 0.279 120 W C 2.453 179.030 176.519 0.096 0.000 1.225 120 W CA 1.217 58.598 57.345 0.060 0.000 1.233 120 W CB -0.240 29.245 29.460 0.042 0.000 1.122 120 W HN 0.404 nan 8.180 nan 0.000 0.561 121 G N -0.218 108.754 108.800 0.287 0.000 2.421 121 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.217 121 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.217 121 G C 1.444 176.467 174.900 0.206 0.000 1.143 121 G CA 0.700 45.944 45.100 0.241 0.000 0.784 121 G HN 0.196 nan 8.290 nan 0.000 0.541 122 K N 0.399 120.874 120.400 0.124 0.000 2.076 122 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 122 K C 2.913 179.541 176.600 0.047 0.000 1.051 122 K CA 0.783 57.112 56.287 0.069 0.000 0.949 122 K CB -0.087 32.429 32.500 0.027 0.000 0.726 122 K HN 0.230 nan 8.250 nan 0.000 0.443 123 A N 0.756 123.585 122.820 0.015 0.000 1.898 123 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 123 A C 2.050 179.674 177.584 0.065 0.000 1.181 123 A CA 1.135 53.152 52.037 -0.032 0.000 0.620 123 A CB -0.718 18.163 19.000 -0.199 0.000 0.819 123 A HN 0.431 nan 8.150 nan 0.000 0.442 124 Y N 0.709 121.052 120.300 0.072 0.000 2.145 124 Y HA -0.053 4.496 4.550 -0.000 0.000 0.286 124 Y C 2.417 178.385 175.900 0.113 0.000 1.145 124 Y CA 1.522 59.703 58.100 0.136 0.000 1.148 124 Y CB -0.641 37.937 38.460 0.196 0.000 0.981 124 Y HN 0.247 nan 8.280 nan 0.000 0.507 125 G N -0.124 108.716 108.800 0.067 0.000 2.476 125 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 125 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 125 G C 1.640 176.474 174.900 -0.110 0.000 1.164 125 G CA 1.586 46.662 45.100 -0.040 0.000 0.768 125 G HN 0.381 nan 8.290 nan 0.000 0.560 126 V N 0.665 120.543 119.914 -0.059 0.000 2.343 126 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 126 V C 2.673 178.722 176.094 -0.076 0.000 1.051 126 V CA 1.649 63.913 62.300 -0.060 0.000 1.036 126 V CB -0.454 31.344 31.823 -0.041 0.000 0.654 126 V HN 0.359 nan 8.190 nan 0.000 0.451 127 L N 0.900 122.079 121.223 -0.074 0.000 2.093 127 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 127 L C 2.405 179.275 176.870 -0.001 0.000 1.085 127 L CA 2.277 57.122 54.840 0.009 0.000 0.755 127 L CB -0.844 41.264 42.059 0.081 0.000 0.904 127 L HN 0.205 nan 8.230 nan 0.000 0.435 128 A N -0.612 122.029 122.820 -0.298 0.000 1.969 128 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 128 A C 2.040 179.415 177.584 -0.349 0.000 1.169 128 A CA 1.586 53.379 52.037 -0.406 0.000 0.635 128 A CB -0.697 17.969 19.000 -0.558 0.000 0.810 128 A HN 0.585 nan 8.150 nan 0.000 0.445 129 N N 0.153 118.729 118.700 -0.207 0.000 2.244 129 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 129 N C 1.665 177.103 175.510 -0.119 0.000 1.016 129 N CA 1.378 54.338 53.050 -0.151 0.000 0.866 129 N CB -0.360 38.070 38.487 -0.095 0.000 0.980 129 N HN 0.272 nan 8.380 nan 0.000 0.430 130 V N 0.575 120.428 119.914 -0.100 0.000 2.343 130 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 130 V C 1.846 177.831 176.094 -0.182 0.000 1.051 130 V CA 1.384 63.596 62.300 -0.147 0.000 1.036 130 V CB -0.620 31.088 31.823 -0.192 0.000 0.654 130 V HN 0.114 nan 8.190 nan 0.000 0.451 131 F N -0.464 119.406 119.950 -0.133 0.000 2.146 131 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 131 F C 2.148 177.882 175.800 -0.110 0.000 1.096 131 F CA 1.506 59.467 58.000 -0.065 0.000 1.275 131 F CB -0.396 38.618 39.000 0.022 0.000 1.008 131 F HN 0.039 nan 8.300 nan 0.000 0.480 132 I N 0.014 120.520 120.570 -0.107 0.000 2.286 132 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 132 I C 2.202 178.327 176.117 0.013 0.000 1.115 132 I CA 1.513 62.771 61.300 -0.069 0.000 1.392 132 I CB -0.424 37.470 38.000 -0.177 0.000 1.065 132 I HN 0.167 nan 8.210 nan 0.000 0.418 133 N N 0.879 119.561 118.700 -0.029 0.000 2.106 133 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 133 N C 1.997 177.497 175.510 -0.017 0.000 1.029 133 N CA 1.257 54.295 53.050 -0.020 0.000 0.848 133 N CB -0.049 38.410 38.487 -0.047 0.000 1.007 133 N HN -0.025 nan 8.380 nan 0.000 0.423 134 R N 1.007 121.481 120.500 -0.045 0.000 2.115 134 R HA 0.054 4.394 4.340 -0.000 0.000 0.230 134 R C 1.573 177.846 176.300 -0.045 0.000 1.111 134 R CA 1.486 57.553 56.100 -0.056 0.000 0.976 134 R CB -0.412 29.826 30.300 -0.103 0.000 0.870 134 R HN 0.416 nan 8.270 nan 0.000 0.445 135 E N -0.756 119.439 120.200 -0.008 0.000 2.274 135 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 135 E C 1.659 178.182 176.600 -0.128 0.000 0.996 135 E CA 0.914 57.244 56.400 -0.117 0.000 0.840 135 E CB 0.018 29.744 29.700 0.044 0.000 0.772 135 E HN 0.452 nan 8.360 nan 0.000 0.491 136 A N 1.082 123.954 122.820 0.087 0.000 1.968 136 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 136 A C 1.834 179.485 177.584 0.112 0.000 1.169 136 A CA 0.984 53.141 52.037 0.200 0.000 0.638 136 A CB -0.156 18.929 19.000 0.141 0.000 0.812 136 A HN 0.123 nan 8.150 nan 0.000 0.446 137 E N -0.131 120.086 120.200 0.028 0.000 2.072 137 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 137 E C 1.821 178.413 176.600 -0.013 0.000 0.985 137 E CA 1.208 57.612 56.400 0.007 0.000 0.801 137 E CB -0.273 29.416 29.700 -0.018 0.000 0.750 137 E HN 0.690 nan 8.360 nan 0.000 0.452 138 I N 0.254 120.778 120.570 -0.077 0.000 2.252 138 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 138 I C 2.004 178.079 176.117 -0.068 0.000 1.102 138 I CA 1.227 62.456 61.300 -0.117 0.000 1.385 138 I CB -0.322 37.558 38.000 -0.200 0.000 1.064 138 I HN 0.138 nan 8.210 nan 0.000 0.414 139 Y N 0.812 121.114 120.300 0.003 0.000 2.224 139 Y HA -0.235 4.315 4.550 -0.000 0.000 0.289 139 Y C 2.555 178.439 175.900 -0.026 0.000 1.146 139 Y CA 0.788 58.880 58.100 -0.014 0.000 1.182 139 Y CB -0.322 38.150 38.460 0.019 0.000 0.983 139 Y HN 0.231 nan 8.280 nan 0.000 0.524 140 N N 0.323 119.115 118.700 0.153 0.000 2.142 140 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 140 N C 1.529 177.061 175.510 0.036 0.000 1.023 140 N CA 1.335 54.433 53.050 0.080 0.000 0.852 140 N CB -0.289 38.236 38.487 0.062 0.000 0.998 140 N HN 0.495 nan 8.380 nan 0.000 0.424 141 E N 0.504 120.712 120.200 0.012 0.000 2.077 141 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 141 E C 1.456 178.039 176.600 -0.029 0.000 0.989 141 E CA 0.784 57.174 56.400 -0.016 0.000 0.800 141 E CB -0.157 29.519 29.700 -0.040 0.000 0.746 141 E HN 0.477 nan 8.360 nan 0.000 0.452 142 N N 0.125 118.799 118.700 -0.042 0.000 2.244 142 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 142 N C 1.661 177.126 175.510 -0.074 0.000 1.016 142 N CA 0.665 53.656 53.050 -0.099 0.000 0.866 142 N CB 0.021 38.414 38.487 -0.157 0.000 0.980 142 N HN 0.064 nan 8.380 nan 0.000 0.430 143 A N -0.263 122.549 122.820 -0.014 0.000 2.132 143 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 143 A C 2.138 179.749 177.584 0.045 0.000 1.154 143 A CA 0.589 52.643 52.037 0.030 0.000 0.753 143 A CB -0.076 18.951 19.000 0.046 0.000 0.826 143 A HN 0.171 nan 8.150 nan 0.000 0.469 144 S N -0.362 115.354 115.700 0.027 0.000 2.425 144 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 144 S C 1.009 175.626 174.600 0.028 0.000 1.024 144 S CA 0.207 58.423 58.200 0.027 0.000 0.951 144 S CB -0.254 62.956 63.200 0.016 0.000 0.796 144 S HN 0.574 nan 8.310 nan 0.000 0.498 145 K N 1.452 121.865 120.400 0.022 0.000 2.344 145 K HA 0.308 4.628 4.320 -0.000 0.000 0.260 145 K C 0.047 176.681 176.600 0.058 0.000 0.988 145 K CA 0.202 56.506 56.287 0.028 0.000 0.909 145 K CB 0.144 32.658 32.500 0.024 0.000 0.968 145 K HN 0.298 nan 8.250 nan 0.000 0.505 146 A N 0.803 123.656 122.820 0.055 0.000 2.409 146 A HA 0.443 4.763 4.320 -0.000 0.000 0.262 146 A C 1.178 178.831 177.584 0.115 0.000 1.113 146 A CA 0.319 52.397 52.037 0.069 0.000 0.790 146 A CB -0.465 18.562 19.000 0.045 0.000 1.046 146 A HN 0.873 nan 8.150 nan 0.000 0.496 147 G N 1.592 110.477 108.800 0.141 0.000 2.184 147 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.264 147 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.264 147 G C 0.835 175.974 174.900 0.398 0.000 0.975 147 G CA 0.719 45.950 45.100 0.219 0.000 0.642 147 G HN 1.824 nan 8.290 nan 0.000 0.536 148 G N -0.788 108.193 108.800 0.301 0.000 2.562 148 G HA2 0.682 4.642 3.960 -0.000 0.000 0.275 148 G HA3 0.682 4.642 3.960 -0.000 0.000 0.275 148 G C -0.176 174.993 174.900 0.448 0.000 1.196 148 G CA -0.153 45.123 45.100 0.294 0.000 0.908 148 G HN 1.518 nan 8.290 nan 0.000 0.524 149 W N -0.777 120.575 121.300 0.087 0.000 3.066 149 W HA 0.670 5.330 4.660 -0.000 0.000 0.330 149 W C -0.918 175.630 176.519 0.047 0.000 1.253 149 W CA -1.114 56.268 57.345 0.062 0.000 1.187 149 W CB 1.282 30.784 29.460 0.071 0.000 1.434 149 W HN 0.523 nan 8.180 nan 0.000 0.572 150 E N 1.615 121.955 120.200 0.234 0.000 2.216 150 E HA 0.503 4.853 4.350 -0.000 0.000 0.279 150 E C 0.771 177.456 176.600 0.142 0.000 0.997 150 E CA 0.791 57.240 56.400 0.082 0.000 0.817 150 E CB 1.372 31.098 29.700 0.042 0.000 1.096 150 E HN 1.074 nan 8.360 nan 0.000 0.393 151 G N 3.552 112.351 108.800 -0.001 0.000 2.514 151 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.265 151 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.265 151 G C -0.138 174.782 174.900 0.034 0.000 1.150 151 G CA 0.191 45.270 45.100 -0.035 0.000 0.959 151 G HN 0.635 nan 8.290 nan 0.000 0.556 152 T N 0.955 115.483 114.554 -0.044 0.000 2.855 152 T HA 0.663 5.013 4.350 -0.000 0.000 0.281 152 T C 0.107 174.804 174.700 -0.005 0.000 1.007 152 T CA -0.114 61.923 62.100 -0.105 0.000 1.009 152 T CB 1.333 69.958 68.868 -0.405 0.000 0.983 152 T HN 0.722 nan 8.240 nan 0.000 0.455 153 R N 2.030 122.493 120.500 -0.062 0.000 2.744 153 R HA 0.421 4.761 4.340 -0.000 0.000 0.279 153 R C -1.419 174.847 176.300 -0.058 0.000 0.977 153 R CA -0.689 55.238 56.100 -0.288 0.000 0.906 153 R CB 1.172 30.859 30.300 -1.021 0.000 1.197 153 R HN 0.494 nan 8.270 nan 0.000 0.463 154 D N 2.634 122.957 120.400 -0.129 0.000 2.304 154 D HA 0.251 4.891 4.640 -0.000 0.000 0.250 154 D C -0.975 175.285 176.300 -0.067 0.000 1.107 154 D CA 0.603 54.586 54.000 -0.028 0.000 0.885 154 D CB 0.665 41.421 40.800 -0.073 0.000 1.192 154 D HN 0.267 nan 8.370 nan 0.000 0.436 155 F N 0.754 120.666 119.950 -0.063 0.000 2.547 155 F HA 0.328 4.855 4.527 -0.000 0.000 0.316 155 F C 0.698 176.504 175.800 0.011 0.000 1.121 155 F CA -1.068 56.913 58.000 -0.031 0.000 0.911 155 F CB 1.916 40.926 39.000 0.016 0.000 1.179 155 F HN -0.058 nan 8.300 nan 0.000 0.443 156 R N 3.218 123.799 120.500 0.135 0.000 2.410 156 R HA 0.527 4.867 4.340 -0.000 0.000 0.288 156 R C -0.626 175.764 176.300 0.151 0.000 1.051 156 R CA -0.542 55.626 56.100 0.112 0.000 1.021 156 R CB 0.779 31.106 30.300 0.045 0.000 1.032 156 R HN 0.642 nan 8.270 nan 0.000 0.481 157 I N 5.749 126.404 120.570 0.142 0.000 2.406 157 I HA -0.038 4.132 4.170 -0.000 0.000 0.293 157 I C 1.392 177.578 176.117 0.114 0.000 1.101 157 I CA -0.088 61.306 61.300 0.157 0.000 1.334 157 I CB 1.131 39.234 38.000 0.172 0.000 1.421 157 I HN 0.576 nan 8.210 nan 0.000 0.513 158 V N 3.344 123.322 119.914 0.107 0.000 3.608 158 V HA 0.506 4.626 4.120 -0.000 0.000 0.269 158 V C 0.706 176.827 176.094 0.045 0.000 1.245 158 V CA 0.362 62.701 62.300 0.065 0.000 1.138 158 V CB -0.250 31.606 31.823 0.057 0.000 0.841 158 V HN 0.697 nan 8.190 nan 0.000 0.451 159 A N 0.140 122.991 122.820 0.052 0.000 2.532 159 A HA 0.681 5.000 4.320 -0.000 0.000 0.296 159 A C -0.871 176.680 177.584 -0.055 0.000 1.058 159 A CA -0.636 51.400 52.037 -0.001 0.000 0.729 159 A CB 1.608 20.606 19.000 -0.003 0.000 1.285 159 A HN 0.201 nan 8.150 nan 0.000 0.396 160 K N 1.920 122.233 120.400 -0.144 0.000 2.483 160 K HA 0.612 4.932 4.320 -0.000 0.000 0.256 160 K C -1.234 175.159 176.600 -0.346 0.000 0.961 160 K CA -0.119 55.954 56.287 -0.358 0.000 0.873 160 K CB 1.277 33.601 32.500 -0.293 0.000 1.107 160 K HN 0.700 nan 8.250 nan 0.000 0.432 161 T N 5.416 119.728 114.554 -0.403 0.000 2.812 161 T HA 0.365 4.715 4.350 -0.000 0.000 0.282 161 T C -2.762 171.738 174.700 -0.333 0.000 0.990 161 T CA -1.779 60.147 62.100 -0.290 0.000 0.960 161 T CB 1.707 70.457 68.868 -0.197 0.000 0.948 161 T HN 0.352 nan 8.240 nan 0.000 0.438 162 P HA 0.321 nan 4.420 nan 0.000 0.281 162 P C 0.465 177.629 177.300 -0.227 0.000 1.286 162 P CA -0.623 62.338 63.100 -0.231 0.000 0.772 162 P CB 0.760 32.364 31.700 -0.160 0.000 0.862 163 R N 1.061 121.399 120.500 -0.270 0.000 2.290 163 R HA 0.215 4.555 4.340 -0.000 0.000 0.197 163 R C 0.819 176.979 176.300 -0.233 0.000 0.913 163 R CA 0.317 56.196 56.100 -0.369 0.000 1.040 163 R CB -0.319 29.508 30.300 -0.788 0.000 0.992 163 R HN 0.586 nan 8.270 nan 0.000 0.500 164 S N -2.014 113.615 115.700 -0.119 0.000 2.694 164 S HA 0.481 4.951 4.470 -0.000 0.000 0.273 164 S C 0.364 174.960 174.600 -0.005 0.000 1.180 164 S CA -0.233 57.940 58.200 -0.046 0.000 0.864 164 S CB 0.777 63.978 63.200 0.002 0.000 1.198 164 S HN -0.051 nan 8.310 nan 0.000 0.499 165 A N -0.108 122.717 122.820 0.009 0.000 2.066 165 A HA 0.342 4.662 4.320 -0.000 0.000 0.218 165 A C 1.646 179.259 177.584 0.047 0.000 1.157 165 A CA 1.006 53.053 52.037 0.017 0.000 0.670 165 A CB -0.830 18.171 19.000 0.002 0.000 0.804 165 A HN 0.722 nan 8.150 nan 0.000 0.453 166 L N -1.500 119.765 121.223 0.069 0.000 2.701 166 L HA 0.401 4.741 4.340 -0.000 0.000 0.238 166 L C -0.260 176.741 176.870 0.217 0.000 1.106 166 L CA 0.054 54.948 54.840 0.090 0.000 0.898 166 L CB 0.469 42.566 42.059 0.064 0.000 1.188 166 L HN 0.176 nan 8.230 nan 0.000 0.508 167 I N -0.537 120.154 120.570 0.203 0.000 2.474 167 I HA 0.309 4.479 4.170 -0.000 0.000 0.294 167 I C -0.542 175.622 176.117 0.078 0.000 1.005 167 I CA -0.099 61.344 61.300 0.239 0.000 1.113 167 I CB 2.272 40.398 38.000 0.211 0.000 1.289 167 I HN -0.195 nan 8.210 nan 0.000 0.436 168 T N 3.606 118.149 114.554 -0.017 0.000 2.881 168 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 168 T C -0.371 174.129 174.700 -0.333 0.000 1.000 168 T CA -0.693 61.193 62.100 -0.356 0.000 0.978 168 T CB 1.507 69.901 68.868 -0.790 0.000 0.997 168 T HN 0.671 nan 8.240 nan 0.000 0.443 169 S N 2.373 117.876 115.700 -0.327 0.000 2.585 169 S HA 0.785 5.255 4.470 -0.000 0.000 0.277 169 S C -0.889 173.485 174.600 -0.377 0.000 1.241 169 S CA -0.689 57.442 58.200 -0.115 0.000 1.041 169 S CB 0.367 63.637 63.200 0.117 0.000 0.987 169 S HN 0.453 nan 8.310 nan 0.000 0.512 170 F N 0.473 120.422 119.950 -0.002 0.000 2.460 170 F HA 0.467 4.994 4.527 -0.000 0.000 0.341 170 F C 0.332 176.158 175.800 0.043 0.000 1.130 170 F CA -0.787 57.209 58.000 -0.008 0.000 0.962 170 F CB 1.704 40.680 39.000 -0.039 0.000 1.171 170 F HN 0.607 nan 8.300 nan 0.000 0.436 171 E N 3.481 123.793 120.200 0.187 0.000 2.283 171 E HA 0.635 4.985 4.350 -0.000 0.000 0.278 171 E C -1.279 175.437 176.600 0.193 0.000 1.027 171 E CA -0.177 56.323 56.400 0.168 0.000 0.843 171 E CB 0.835 30.599 29.700 0.107 0.000 1.062 171 E HN 0.508 nan 8.360 nan 0.000 0.401 172 L N 3.110 124.464 121.223 0.219 0.000 2.386 172 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 172 L C -0.393 176.686 176.870 0.349 0.000 0.993 172 L CA -0.661 54.346 54.840 0.279 0.000 0.819 172 L CB 2.050 44.270 42.059 0.268 0.000 1.294 172 L HN 0.457 nan 8.230 nan 0.000 0.414 173 E N 3.163 123.559 120.200 0.327 0.000 2.272 173 E HA 0.375 4.725 4.350 -0.000 0.000 0.269 173 E C -2.559 173.972 176.600 -0.115 0.000 0.877 173 E CA -2.040 54.459 56.400 0.165 0.000 0.755 173 E CB 2.597 32.319 29.700 0.037 0.000 1.192 173 E HN 0.262 nan 8.360 nan 0.000 0.422 174 P HA -0.099 nan 4.420 nan 0.000 0.264 174 P C 0.729 177.721 177.300 -0.514 0.000 1.183 174 P CA 0.208 62.633 63.100 -1.124 0.000 0.763 174 P CB 0.758 31.895 31.700 -0.939 0.000 0.807 175 V N 2.154 121.802 119.914 -0.443 0.000 2.809 175 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 175 V C 1.717 177.684 176.094 -0.212 0.000 1.080 175 V CA 2.365 64.524 62.300 -0.235 0.000 1.102 175 V CB -1.300 30.420 31.823 -0.171 0.000 0.705 175 V HN 0.612 nan 8.190 nan 0.000 0.475 176 D N 0.213 120.451 120.400 -0.271 0.000 2.349 176 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 176 D C 1.624 177.825 176.300 -0.164 0.000 1.029 176 D CA 0.792 54.675 54.000 -0.196 0.000 0.879 176 D CB -0.262 40.418 40.800 -0.201 0.000 0.906 176 D HN 0.374 nan 8.370 nan 0.000 0.528 177 G N -0.770 107.920 108.800 -0.183 0.000 2.179 177 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.257 177 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.257 177 G C 0.565 175.396 174.900 -0.116 0.000 1.010 177 G CA 0.230 45.251 45.100 -0.132 0.000 0.736 177 G HN 0.824 nan 8.290 nan 0.000 0.513 178 G N -0.964 107.749 108.800 -0.144 0.000 2.613 178 G HA2 0.860 4.820 3.960 -0.000 0.000 0.303 178 G HA3 0.860 4.820 3.960 -0.000 0.000 0.303 178 G C 0.424 175.276 174.900 -0.080 0.000 1.312 178 G CA 0.108 45.150 45.100 -0.096 0.000 1.036 178 G HN 1.456 nan 8.290 nan 0.000 0.513 179 A N -1.208 121.595 122.820 -0.029 0.000 2.386 179 A HA 0.544 4.864 4.320 -0.000 0.000 0.248 179 A C 0.435 178.055 177.584 0.060 0.000 1.082 179 A CA 0.176 52.217 52.037 0.006 0.000 0.789 179 A CB 0.388 19.405 19.000 0.030 0.000 1.025 179 A HN 1.855 nan 8.150 nan 0.000 0.490 180 V N -0.893 119.074 119.914 0.089 0.000 2.815 180 V HA 0.848 4.968 4.120 -0.000 0.000 0.314 180 V C 0.476 176.764 176.094 0.324 0.000 1.064 180 V CA -0.576 61.877 62.300 0.255 0.000 0.952 180 V CB 0.880 32.767 31.823 0.106 0.000 1.020 180 V HN 1.728 nan 8.190 nan 0.000 0.439 181 A N 2.387 125.526 122.820 0.531 0.000 2.507 181 A HA 0.327 4.647 4.320 -0.000 0.000 0.235 181 A C 0.414 178.227 177.584 0.383 0.000 1.070 181 A CA 0.129 52.387 52.037 0.369 0.000 0.768 181 A CB 0.038 19.203 19.000 0.275 0.000 1.011 181 A HN 1.084 nan 8.150 nan 0.000 0.502 182 E N -0.474 119.840 120.200 0.189 0.000 2.322 182 E HA 0.567 4.917 4.350 -0.000 0.000 0.257 182 E C -1.132 175.531 176.600 0.104 0.000 1.155 182 E CA -0.210 56.221 56.400 0.052 0.000 0.936 182 E CB 0.738 30.399 29.700 -0.064 0.000 1.130 182 E HN 0.656 nan 8.360 nan 0.000 0.465 183 Y N -1.954 118.344 120.300 -0.003 0.000 2.764 183 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 183 Y C -1.125 174.697 175.900 -0.130 0.000 1.280 183 Y CA -1.299 56.748 58.100 -0.087 0.000 1.065 183 Y CB 0.683 39.098 38.460 -0.074 0.000 1.319 183 Y HN 0.253 nan 8.280 nan 0.000 0.453 184 R N 2.001 122.492 120.500 -0.016 0.000 2.229 184 R HA 0.396 4.736 4.340 -0.000 0.000 0.332 184 R C -2.822 173.523 176.300 0.075 0.000 0.989 184 R CA -2.017 53.998 56.100 -0.141 0.000 0.842 184 R CB 1.028 30.987 30.300 -0.568 0.000 1.119 184 R HN 0.373 nan 8.270 nan 0.000 0.456 185 P HA -0.148 nan 4.420 nan 0.000 0.257 185 P C 0.680 178.019 177.300 0.066 0.000 1.153 185 P CA 1.144 64.315 63.100 0.117 0.000 0.762 185 P CB 0.461 32.166 31.700 0.008 0.000 0.743 186 G N 1.604 110.487 108.800 0.139 0.000 2.231 186 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 186 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 186 G C 0.155 175.248 174.900 0.321 0.000 0.996 186 G CA -0.406 44.801 45.100 0.178 0.000 0.645 186 G HN 0.560 nan 8.290 nan 0.000 0.498 187 Q N -0.476 119.422 119.800 0.164 0.000 2.316 187 Q HA 0.635 4.975 4.340 -0.000 0.000 0.215 187 Q C 0.076 176.037 176.000 -0.066 0.000 1.020 187 Q CA -0.394 55.400 55.803 -0.016 0.000 0.970 187 Q CB 0.679 29.329 28.738 -0.147 0.000 1.187 187 Q HN 0.668 nan 8.270 nan 0.000 0.546 188 Y N -2.238 118.042 120.300 -0.033 0.000 2.665 188 Y HA 0.716 5.265 4.550 -0.000 0.000 0.336 188 Y C -1.261 174.533 175.900 -0.178 0.000 1.085 188 Y CA -1.331 56.708 58.100 -0.102 0.000 1.096 188 Y CB 0.766 39.188 38.460 -0.064 0.000 1.301 188 Y HN 0.367 nan 8.280 nan 0.000 0.493 189 L N 1.119 122.379 121.223 0.061 0.000 2.322 189 L HA 0.787 5.127 4.340 -0.000 0.000 0.269 189 L C 0.235 177.156 176.870 0.085 0.000 1.012 189 L CA -1.233 53.580 54.840 -0.044 0.000 0.815 189 L CB 2.186 44.140 42.059 -0.175 0.000 1.295 189 L HN 1.029 nan 8.230 nan 0.000 0.438 190 G N 1.202 110.050 108.800 0.080 0.000 2.377 190 G HA2 0.513 4.473 3.960 -0.000 0.000 0.316 190 G HA3 0.513 4.473 3.960 -0.000 0.000 0.316 190 G C -0.830 174.200 174.900 0.217 0.000 1.115 190 G CA -0.234 44.937 45.100 0.118 0.000 0.952 190 G HN 0.258 nan 8.290 nan 0.000 0.441 191 V N 3.439 123.470 119.914 0.194 0.000 2.333 191 V HA 0.315 4.435 4.120 -0.000 0.000 0.274 191 V C -0.765 175.530 176.094 0.336 0.000 1.028 191 V CA -1.016 61.444 62.300 0.266 0.000 0.851 191 V CB 0.510 32.488 31.823 0.258 0.000 1.000 191 V HN 0.616 nan 8.190 nan 0.000 0.456 192 W N 5.916 127.208 121.300 -0.013 0.000 2.338 192 W HA 0.746 5.406 4.660 -0.000 0.000 0.307 192 W C -0.271 176.232 176.519 -0.026 0.000 1.167 192 W CA -0.859 56.475 57.345 -0.018 0.000 1.208 192 W CB 0.634 30.093 29.460 -0.002 0.000 1.228 192 W HN 0.323 nan 8.180 nan 0.000 0.499 193 L N 2.770 124.047 121.223 0.089 0.000 2.393 193 L HA 0.563 4.903 4.340 -0.000 0.000 0.260 193 L C 0.185 176.957 176.870 -0.164 0.000 1.002 193 L CA -1.189 53.589 54.840 -0.103 0.000 0.818 193 L CB 2.493 44.428 42.059 -0.208 0.000 1.369 193 L HN 0.338 nan 8.230 nan 0.000 0.412 194 K N 2.020 122.161 120.400 -0.431 0.000 3.529 194 K HA 0.210 4.530 4.320 -0.000 0.000 0.163 194 K C -2.519 173.727 176.600 -0.590 0.000 1.066 194 K CA -0.843 55.211 56.287 -0.389 0.000 0.748 194 K CB 0.758 33.210 32.500 -0.081 0.000 0.839 194 K HN 0.309 nan 8.250 nan 0.000 0.503 195 P HA -0.108 nan 4.420 nan 0.000 0.274 195 P C 0.491 177.540 177.300 -0.419 0.000 1.248 195 P CA 0.208 62.831 63.100 -0.795 0.000 0.827 195 P CB 0.608 31.567 31.700 -1.234 0.000 0.972 196 E N -0.744 119.332 120.200 -0.207 0.000 2.347 196 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 196 E C 1.913 178.490 176.600 -0.038 0.000 1.008 196 E CA 1.009 57.351 56.400 -0.096 0.000 0.852 196 E CB -0.469 29.201 29.700 -0.051 0.000 0.783 196 E HN 0.672 nan 8.360 nan 0.000 0.505 197 G N 0.299 109.096 108.800 -0.004 0.000 2.623 197 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.214 197 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.214 197 G C 0.493 175.530 174.900 0.227 0.000 1.138 197 G CA -0.412 44.751 45.100 0.104 0.000 0.794 197 G HN 0.058 nan 8.290 nan 0.000 0.535 198 F N 1.006 120.880 119.950 -0.127 0.000 2.495 198 F HA 0.176 4.703 4.527 -0.000 0.000 0.365 198 F C -0.856 174.854 175.800 -0.150 0.000 1.090 198 F CA -2.169 55.754 58.000 -0.128 0.000 1.235 198 F CB 1.773 40.677 39.000 -0.160 0.000 1.119 198 F HN 0.002 nan 8.300 nan 0.000 0.562 199 P HA -0.033 nan 4.420 nan 0.000 0.227 199 P C -0.315 176.654 177.300 -0.551 0.000 1.161 199 P CA 1.347 64.268 63.100 -0.299 0.000 0.788 199 P CB 0.424 31.920 31.700 -0.341 0.000 0.822 200 H N -1.761 117.318 119.070 0.014 0.000 2.980 200 H HA 0.244 4.800 4.556 -0.000 0.000 0.367 200 H C -0.586 174.785 175.328 0.073 0.000 1.206 200 H CA -0.723 55.333 56.048 0.014 0.000 1.126 200 H CB 1.281 31.018 29.762 -0.042 0.000 1.838 200 H HN -0.094 nan 8.280 nan 0.000 0.552 201 Q N 1.793 121.710 119.800 0.195 0.000 2.296 201 Q HA 0.121 4.461 4.340 -0.000 0.000 0.262 201 Q C -0.783 175.253 176.000 0.059 0.000 0.981 201 Q CA -0.220 55.659 55.803 0.127 0.000 0.905 201 Q CB 0.643 29.422 28.738 0.068 0.000 1.186 201 Q HN 0.400 nan 8.270 nan 0.000 0.399 202 E N 4.178 124.434 120.200 0.094 0.000 2.195 202 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 202 E C -0.836 175.681 176.600 -0.138 0.000 0.923 202 E CA -0.662 55.733 56.400 -0.009 0.000 0.790 202 E CB 1.638 31.362 29.700 0.041 0.000 1.155 202 E HN 0.613 nan 8.360 nan 0.000 0.402 203 I N 3.009 123.411 120.570 -0.280 0.000 2.406 203 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 203 I C 0.057 175.949 176.117 -0.375 0.000 0.999 203 I CA -0.710 60.277 61.300 -0.521 0.000 1.124 203 I CB 1.094 38.439 38.000 -1.092 0.000 1.289 203 I HN 0.020 nan 8.210 nan 0.000 0.441 204 R N 4.715 125.044 120.500 -0.285 0.000 2.854 204 R HA 0.547 4.887 4.340 -0.000 0.000 0.271 204 R C -1.117 174.892 176.300 -0.485 0.000 0.994 204 R CA -1.042 54.852 56.100 -0.343 0.000 0.945 204 R CB 1.909 32.040 30.300 -0.282 0.000 1.194 204 R HN 0.552 nan 8.270 nan 0.000 0.476 205 Q N 1.425 120.852 119.800 -0.622 0.000 2.314 205 Q HA 0.404 4.743 4.340 -0.000 0.000 0.259 205 Q C -1.237 174.299 176.000 -0.772 0.000 0.951 205 Q CA -0.312 55.157 55.803 -0.558 0.000 0.909 205 Q CB 1.457 29.827 28.738 -0.613 0.000 1.236 205 Q HN 0.366 nan 8.270 nan 0.000 0.444 206 Y N 0.309 120.550 120.300 -0.099 0.000 2.376 206 Y HA 0.299 4.849 4.550 -0.000 0.000 0.340 206 Y C 0.155 176.036 175.900 -0.031 0.000 0.965 206 Y CA -0.838 57.204 58.100 -0.097 0.000 1.078 206 Y CB 1.945 40.381 38.460 -0.040 0.000 1.193 206 Y HN 0.515 nan 8.280 nan 0.000 0.452 207 S N 3.261 119.032 115.700 0.119 0.000 2.579 207 S HA 0.318 4.788 4.470 -0.000 0.000 0.275 207 S C -0.214 174.439 174.600 0.087 0.000 1.345 207 S CA -0.613 57.677 58.200 0.150 0.000 1.031 207 S CB 0.302 63.644 63.200 0.237 0.000 0.892 207 S HN 0.435 nan 8.310 nan 0.000 0.529 208 L N 2.204 123.412 121.223 -0.025 0.000 2.331 208 L HA 0.258 4.597 4.340 -0.000 0.000 0.278 208 L C 1.639 178.547 176.870 0.062 0.000 1.106 208 L CA -0.210 54.565 54.840 -0.109 0.000 0.824 208 L CB 0.818 42.519 42.059 -0.596 0.000 1.142 208 L HN 0.912 nan 8.230 nan 0.000 0.443 209 T N -0.915 113.693 114.554 0.090 0.000 3.069 209 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 209 T C 0.629 175.375 174.700 0.076 0.000 1.053 209 T CA -0.257 61.884 62.100 0.068 0.000 0.964 209 T CB 0.075 68.935 68.868 -0.014 0.000 1.005 209 T HN 0.568 nan 8.240 nan 0.000 0.532 210 R N 0.001 120.602 120.500 0.168 0.000 2.831 210 R HA 0.589 4.929 4.340 -0.000 0.000 0.266 210 R C -1.020 175.409 176.300 0.214 0.000 1.051 210 R CA -1.238 54.950 56.100 0.146 0.000 0.943 210 R CB 1.119 31.488 30.300 0.114 0.000 1.228 210 R HN 0.028 nan 8.270 nan 0.000 0.467 211 K N 1.700 122.158 120.400 0.096 0.000 2.414 211 K HA 0.160 4.480 4.320 -0.000 0.000 0.272 211 K C -2.025 174.567 176.600 -0.014 0.000 0.993 211 K CA -1.150 55.143 56.287 0.010 0.000 0.964 211 K CB 0.366 32.852 32.500 -0.024 0.000 0.925 211 K HN 0.236 nan 8.250 nan 0.000 0.487 212 P HA 0.039 nan 4.420 nan 0.000 0.271 212 P C -0.858 176.395 177.300 -0.078 0.000 1.218 212 P CA 0.062 63.005 63.100 -0.263 0.000 0.780 212 P CB 0.665 31.989 31.700 -0.628 0.000 0.901 213 D N 0.138 120.537 120.400 -0.002 0.000 2.539 213 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 213 D C 1.152 177.443 176.300 -0.014 0.000 1.256 213 D CA 0.011 54.005 54.000 -0.010 0.000 0.810 213 D CB -0.571 40.233 40.800 0.006 0.000 1.090 213 D HN 0.528 nan 8.370 nan 0.000 0.519 214 G N 1.534 110.330 108.800 -0.007 0.000 2.187 214 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.261 214 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.261 214 G C 0.828 175.710 174.900 -0.030 0.000 1.000 214 G CA 1.133 46.232 45.100 -0.002 0.000 0.718 214 G HN 0.613 nan 8.290 nan 0.000 0.519 215 K N -0.762 119.601 120.400 -0.061 0.000 2.412 215 K HA 0.468 4.787 4.320 -0.000 0.000 0.201 215 K C 1.071 177.610 176.600 -0.101 0.000 1.275 215 K CA 1.237 57.486 56.287 -0.063 0.000 0.910 215 K CB 0.588 33.067 32.500 -0.035 0.000 1.346 215 K HN 0.881 nan 8.250 nan 0.000 0.490 216 G N -0.474 108.234 108.800 -0.153 0.000 2.663 216 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 216 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 216 G C -1.933 172.796 174.900 -0.285 0.000 1.372 216 G CA -0.765 44.230 45.100 -0.175 0.000 0.781 216 G HN 0.109 nan 8.290 nan 0.000 0.491 217 Y N -0.707 119.699 120.300 0.177 0.000 2.570 217 Y HA 0.787 5.337 4.550 -0.000 0.000 0.345 217 Y C 0.358 176.319 175.900 0.102 0.000 1.014 217 Y CA -1.125 57.045 58.100 0.115 0.000 1.063 217 Y CB 2.533 41.001 38.460 0.013 0.000 1.272 217 Y HN 0.433 nan 8.280 nan 0.000 0.477 218 R N 3.695 124.360 120.500 0.275 0.000 2.473 218 R HA 0.503 4.843 4.340 -0.000 0.000 0.303 218 R C -1.744 174.664 176.300 0.180 0.000 1.002 218 R CA -0.431 55.793 56.100 0.206 0.000 0.884 218 R CB 0.846 31.252 30.300 0.176 0.000 1.173 218 R HN 0.907 nan 8.270 nan 0.000 0.464 219 I N 0.569 121.252 120.570 0.189 0.000 2.607 219 I HA 0.794 4.964 4.170 -0.000 0.000 0.305 219 I C -0.735 175.523 176.117 0.235 0.000 0.995 219 I CA -0.985 60.418 61.300 0.171 0.000 1.148 219 I CB 2.323 40.382 38.000 0.099 0.000 1.323 219 I HN 0.584 nan 8.210 nan 0.000 0.461 220 A N 5.493 128.459 122.820 0.243 0.000 2.311 220 A HA 0.726 5.046 4.320 -0.000 0.000 0.306 220 A C -0.743 177.009 177.584 0.280 0.000 1.189 220 A CA -0.552 51.678 52.037 0.322 0.000 0.791 220 A CB 1.211 20.494 19.000 0.471 0.000 1.172 220 A HN 0.559 nan 8.150 nan 0.000 0.481 221 V N 2.821 122.897 119.914 0.271 0.000 2.483 221 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 221 V C 0.308 176.665 176.094 0.438 0.000 1.035 221 V CA -0.764 61.691 62.300 0.258 0.000 0.896 221 V CB 1.739 33.606 31.823 0.075 0.000 0.986 221 V HN 0.897 nan 8.190 nan 0.000 0.447 222 K N 4.301 124.922 120.400 0.369 0.000 2.183 222 K HA 0.416 4.736 4.320 -0.000 0.000 0.274 222 K C -0.033 176.649 176.600 0.137 0.000 1.009 222 K CA -0.684 55.775 56.287 0.286 0.000 0.888 222 K CB 0.971 33.620 32.500 0.248 0.000 1.078 222 K HN 0.671 nan 8.250 nan 0.000 0.459 223 R N 4.041 124.456 120.500 -0.141 0.000 2.291 223 R HA 0.033 4.373 4.340 -0.000 0.000 0.333 223 R C -0.704 175.528 176.300 -0.112 0.000 1.082 223 R CA -0.183 55.695 56.100 -0.369 0.000 0.948 223 R CB 0.483 30.321 30.300 -0.771 0.000 1.009 223 R HN 0.586 nan 8.270 nan 0.000 0.460 224 E N 3.121 123.309 120.200 -0.021 0.000 2.194 224 E HA -0.015 4.335 4.350 -0.000 0.000 0.284 224 E C -0.549 176.049 176.600 -0.003 0.000 1.035 224 E CA -0.454 55.954 56.400 0.013 0.000 0.836 224 E CB 1.379 31.112 29.700 0.055 0.000 1.070 224 E HN 0.479 nan 8.360 nan 0.000 0.401 225 E N 0.963 121.158 120.200 -0.009 0.000 2.614 225 E HA 0.022 4.372 4.350 -0.000 0.000 0.245 225 E C 0.980 177.581 176.600 0.002 0.000 1.039 225 E CA 1.298 57.693 56.400 -0.009 0.000 0.948 225 E CB -0.335 29.359 29.700 -0.009 0.000 0.937 225 E HN 0.741 nan 8.360 nan 0.000 0.498 226 G N 2.827 111.630 108.800 0.006 0.000 2.199 226 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 226 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 226 G C 0.582 175.491 174.900 0.016 0.000 0.982 226 G CA -0.026 45.080 45.100 0.010 0.000 0.632 226 G HN 0.937 nan 8.290 nan 0.000 0.529 227 G N -0.223 108.594 108.800 0.028 0.000 2.365 227 G HA2 0.435 4.395 3.960 -0.000 0.000 0.249 227 G HA3 0.435 4.395 3.960 -0.000 0.000 0.249 227 G C 0.663 175.601 174.900 0.063 0.000 1.288 227 G CA 0.924 46.051 45.100 0.044 0.000 0.887 227 G HN 0.565 nan 8.290 nan 0.000 0.524 228 Q N 1.927 121.743 119.800 0.026 0.000 1.941 228 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 228 Q C 2.546 178.649 176.000 0.171 0.000 0.982 228 Q CA 1.640 57.441 55.803 -0.003 0.000 0.839 228 Q CB -0.186 28.420 28.738 -0.219 0.000 0.904 228 Q HN 0.415 nan 8.270 nan 0.000 0.427 229 V N 1.253 121.285 119.914 0.196 0.000 2.343 229 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 229 V C 2.526 178.853 176.094 0.389 0.000 1.051 229 V CA 1.983 64.517 62.300 0.390 0.000 1.036 229 V CB -0.800 31.223 31.823 0.332 0.000 0.654 229 V HN 0.599 nan 8.190 nan 0.000 0.451 230 S N 0.146 116.022 115.700 0.293 0.000 2.402 230 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 230 S C 1.782 176.537 174.600 0.259 0.000 1.021 230 S CA 1.462 59.827 58.200 0.274 0.000 0.974 230 S CB -0.591 62.733 63.200 0.207 0.000 0.800 230 S HN 0.634 nan 8.310 nan 0.000 0.484 231 N N 0.164 118.989 118.700 0.208 0.000 2.270 231 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 231 N C 1.222 176.881 175.510 0.247 0.000 1.016 231 N CA 1.126 54.275 53.050 0.165 0.000 0.870 231 N CB -0.324 38.238 38.487 0.125 0.000 0.979 231 N HN 0.708 nan 8.380 nan 0.000 0.431 232 W N 2.028 123.473 121.300 0.242 0.000 2.381 232 W HA 0.041 4.701 4.660 -0.000 0.000 0.301 232 W C 1.868 178.503 176.519 0.192 0.000 1.205 232 W CA 0.694 58.216 57.345 0.295 0.000 1.285 232 W CB -0.399 29.283 29.460 0.370 0.000 1.133 232 W HN -0.081 nan 8.180 nan 0.000 0.521 233 L N -0.649 120.683 121.223 0.181 0.000 2.141 233 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 233 L C 2.600 179.518 176.870 0.079 0.000 1.094 233 L CA 1.241 56.007 54.840 -0.124 0.000 0.763 233 L CB -0.875 41.041 42.059 -0.238 0.000 0.908 233 L HN 0.117 nan 8.230 nan 0.000 0.437 234 H N -0.864 118.239 119.070 0.054 0.000 2.465 234 H HA 0.037 4.593 4.556 -0.000 0.000 0.289 234 H C 1.324 176.591 175.328 -0.100 0.000 1.022 234 H CA 1.269 57.351 56.048 0.058 0.000 1.340 234 H CB 0.420 30.215 29.762 0.055 0.000 1.437 234 H HN 0.466 nan 8.280 nan 0.000 0.539 235 N N -1.334 117.304 118.700 -0.103 0.000 2.348 235 N HA 0.013 4.753 4.740 -0.000 0.000 0.183 235 N C 0.819 175.993 175.510 -0.560 0.000 1.094 235 N CA 0.110 52.958 53.050 -0.336 0.000 0.885 235 N CB 0.561 38.780 38.487 -0.447 0.000 1.065 235 N HN 0.317 nan 8.380 nan 0.000 0.472 236 H N -0.362 118.515 119.070 -0.323 0.000 2.926 236 H HA 0.401 4.957 4.556 -0.000 0.000 0.249 236 H C 0.346 175.313 175.328 -0.602 0.000 0.963 236 H CA -0.209 55.590 56.048 -0.415 0.000 1.158 236 H CB 0.571 30.081 29.762 -0.419 0.000 1.445 236 H HN 0.037 nan 8.280 nan 0.000 0.452 237 A N 1.368 123.629 122.820 -0.933 0.000 2.498 237 A HA 0.159 4.479 4.320 -0.000 0.000 0.239 237 A C -0.007 177.431 177.584 -0.243 0.000 1.068 237 A CA 0.097 51.651 52.037 -0.804 0.000 0.766 237 A CB 0.056 18.522 19.000 -0.890 0.000 1.003 237 A HN 0.414 nan 8.150 nan 0.000 0.497 238 N N 0.297 118.935 118.700 -0.105 0.000 2.357 238 N HA 0.336 5.076 4.740 -0.000 0.000 0.284 238 N C -1.018 174.508 175.510 0.026 0.000 1.236 238 N CA -0.586 52.449 53.050 -0.025 0.000 0.774 238 N CB 1.934 40.411 38.487 -0.016 0.000 1.534 238 N HN 0.324 nan 8.380 nan 0.000 0.478 239 V N 1.269 121.197 119.914 0.022 0.000 2.509 239 V HA 0.254 4.374 4.120 -0.000 0.000 0.297 239 V C 1.448 177.563 176.094 0.036 0.000 1.014 239 V CA 1.716 64.038 62.300 0.037 0.000 1.127 239 V CB 0.115 31.945 31.823 0.012 0.000 0.925 239 V HN 1.089 nan 8.190 nan 0.000 0.480 240 G N 4.038 112.869 108.800 0.051 0.000 2.428 240 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.199 240 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.199 240 G C -0.082 174.854 174.900 0.060 0.000 1.005 240 G CA -0.193 44.933 45.100 0.044 0.000 0.671 240 G HN 0.627 nan 8.290 nan 0.000 0.485 241 D N 0.556 121.004 120.400 0.081 0.000 2.362 241 D HA 0.511 5.150 4.640 -0.000 0.000 0.242 241 D C 0.336 176.710 176.300 0.123 0.000 1.132 241 D CA 0.157 54.226 54.000 0.115 0.000 0.907 241 D CB 1.940 42.839 40.800 0.165 0.000 1.195 241 D HN 0.214 nan 8.370 nan 0.000 0.429 242 V N 1.588 121.573 119.914 0.118 0.000 2.495 242 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 242 V C 0.264 176.429 176.094 0.118 0.000 1.031 242 V CA -0.731 61.634 62.300 0.107 0.000 0.871 242 V CB 1.656 33.516 31.823 0.062 0.000 0.988 242 V HN 0.431 nan 8.190 nan 0.000 0.432 243 V N 2.293 122.292 119.914 0.142 0.000 3.113 243 V HA 0.723 4.843 4.120 -0.000 0.000 0.316 243 V C -0.606 175.572 176.094 0.141 0.000 1.125 243 V CA -1.167 61.209 62.300 0.128 0.000 1.026 243 V CB 2.095 34.005 31.823 0.143 0.000 1.080 243 V HN 0.762 nan 8.190 nan 0.000 0.444 244 K N 1.782 122.263 120.400 0.134 0.000 2.164 244 K HA 0.769 5.089 4.320 -0.000 0.000 0.258 244 K C -1.253 175.401 176.600 0.089 0.000 0.951 244 K CA -0.497 55.854 56.287 0.107 0.000 0.844 244 K CB 1.848 34.382 32.500 0.056 0.000 1.099 244 K HN 0.596 nan 8.250 nan 0.000 0.435 245 L N 2.005 123.275 121.223 0.080 0.000 2.341 245 L HA 0.586 4.926 4.340 -0.000 0.000 0.267 245 L C -0.678 176.343 176.870 0.251 0.000 1.009 245 L CA -1.398 53.487 54.840 0.074 0.000 0.819 245 L CB 2.020 43.995 42.059 -0.140 0.000 1.323 245 L HN 0.270 nan 8.230 nan 0.000 0.425 246 V N 1.245 121.266 119.914 0.178 0.000 2.513 246 V HA 0.541 4.661 4.120 -0.000 0.000 0.299 246 V C 0.545 176.619 176.094 -0.033 0.000 1.035 246 V CA -0.779 61.605 62.300 0.140 0.000 0.889 246 V CB 1.758 33.597 31.823 0.028 0.000 0.988 246 V HN 0.936 nan 8.190 nan 0.000 0.440 247 A N 6.947 129.410 122.820 -0.595 0.000 2.614 247 A HA 0.274 4.594 4.320 -0.000 0.000 0.231 247 A C -2.281 175.067 177.584 -0.394 0.000 1.076 247 A CA -0.217 51.308 52.037 -0.853 0.000 0.767 247 A CB -0.639 17.765 19.000 -0.992 0.000 1.012 247 A HN 0.665 nan 8.150 nan 0.000 0.512 248 P HA 0.449 nan 4.420 nan 0.000 0.271 248 P C -0.318 176.794 177.300 -0.313 0.000 1.220 248 P CA 0.602 63.502 63.100 -0.334 0.000 0.768 248 P CB 1.149 32.674 31.700 -0.292 0.000 0.848 249 A N 2.207 124.756 122.820 -0.451 0.000 2.524 249 A HA 0.975 5.295 4.320 -0.000 0.000 0.289 249 A C -0.323 176.796 177.584 -0.776 0.000 1.248 249 A CA -0.368 51.408 52.037 -0.435 0.000 0.712 249 A CB 1.375 20.238 19.000 -0.228 0.000 1.312 249 A HN 0.765 nan 8.150 nan 0.000 0.441 250 G N -0.241 108.322 108.800 -0.395 0.000 2.535 250 G HA2 0.388 4.348 3.960 -0.000 0.000 0.662 250 G HA3 0.388 4.348 3.960 -0.000 0.000 0.662 250 G C -0.573 174.412 174.900 0.142 0.000 1.417 250 G CA 0.379 45.364 45.100 -0.191 0.000 0.866 250 G HN 1.332 nan 8.290 nan 0.000 0.647 251 D N -0.266 120.293 120.400 0.266 0.000 2.369 251 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 251 D C 0.558 177.018 176.300 0.266 0.000 1.077 251 D CA -0.229 53.948 54.000 0.295 0.000 0.842 251 D CB 0.261 41.147 40.800 0.143 0.000 0.947 251 D HN 0.370 nan 8.370 nan 0.000 0.509 252 F N 2.351 122.414 119.950 0.188 0.000 2.334 252 F HA 0.473 5.000 4.527 -0.000 0.000 0.367 252 F C -1.316 174.618 175.800 0.223 0.000 1.115 252 F CA -1.055 57.002 58.000 0.096 0.000 1.116 252 F CB 0.270 39.371 39.000 0.168 0.000 1.230 252 F HN -0.148 nan 8.300 nan 0.000 0.484 253 F N 4.004 123.708 119.950 -0.411 0.000 2.711 253 F HA 0.497 5.024 4.527 -0.000 0.000 0.313 253 F C -1.325 174.185 175.800 -0.482 0.000 1.141 253 F CA -1.658 56.065 58.000 -0.462 0.000 0.941 253 F CB 1.297 40.175 39.000 -0.203 0.000 1.349 253 F HN 0.330 nan 8.300 nan 0.000 0.464 254 M N 2.641 122.073 119.600 -0.280 0.000 2.144 254 M HA 0.748 5.228 4.480 -0.000 0.000 0.356 254 M C -1.257 175.017 176.300 -0.043 0.000 1.217 254 M CA -0.420 54.631 55.300 -0.415 0.000 1.087 254 M CB 1.094 33.318 32.600 -0.626 0.000 1.609 254 M HN 0.928 nan 8.290 nan 0.000 0.467 255 A N 6.509 129.329 122.820 0.000 0.000 2.646 255 A HA 0.626 4.946 4.320 -0.000 0.000 0.312 255 A C -1.079 176.546 177.584 0.067 0.000 1.245 255 A CA -0.583 51.495 52.037 0.068 0.000 0.755 255 A CB 0.468 19.520 19.000 0.087 0.000 1.132 255 A HN 0.845 nan 8.150 nan 0.000 0.458 256 V N -1.110 118.847 119.914 0.071 0.000 3.102 256 V HA 1.013 5.133 4.120 -0.000 0.000 0.312 256 V C 0.315 176.478 176.094 0.115 0.000 1.135 256 V CA -0.400 61.964 62.300 0.106 0.000 1.022 256 V CB 1.155 33.060 31.823 0.135 0.000 1.056 256 V HN 1.387 nan 8.190 nan 0.000 0.436 257 A N 0.641 123.535 122.820 0.123 0.000 2.336 257 A HA 0.590 4.910 4.320 -0.000 0.000 0.291 257 A C 0.868 178.532 177.584 0.132 0.000 1.266 257 A CA 0.511 52.607 52.037 0.098 0.000 0.891 257 A CB 0.432 19.467 19.000 0.058 0.000 1.366 257 A HN 1.130 nan 8.150 nan 0.000 0.507 258 D N -1.247 119.173 120.400 0.033 0.000 2.224 258 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 258 D C 0.680 176.785 176.300 -0.325 0.000 0.965 258 D CA 1.523 55.459 54.000 -0.108 0.000 0.852 258 D CB 0.048 40.800 40.800 -0.081 0.000 0.947 258 D HN 0.518 nan 8.370 nan 0.000 0.494 259 D N -0.939 119.385 120.400 -0.127 0.000 2.342 259 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 259 D C -0.251 176.038 176.300 -0.019 0.000 1.101 259 D CA -0.032 53.903 54.000 -0.108 0.000 0.837 259 D CB -0.567 40.205 40.800 -0.048 0.000 0.938 259 D HN -0.075 nan 8.370 nan 0.000 0.508 260 T N 3.756 118.351 114.554 0.068 0.000 2.739 260 T HA 0.295 4.645 4.350 -0.000 0.000 0.298 260 T C -2.531 172.310 174.700 0.235 0.000 0.929 260 T CA -1.283 60.902 62.100 0.141 0.000 1.014 260 T CB 1.305 70.270 68.868 0.162 0.000 0.914 260 T HN 0.089 nan 8.240 nan 0.000 0.509 261 P HA 0.178 nan 4.420 nan 0.000 0.265 261 P C -0.768 176.558 177.300 0.043 0.000 1.187 261 P CA -0.182 62.992 63.100 0.124 0.000 0.766 261 P CB 0.509 32.242 31.700 0.056 0.000 0.820 262 V N 3.069 122.993 119.914 0.017 0.000 2.789 262 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 262 V C 0.020 176.034 176.094 -0.135 0.000 1.073 262 V CA -0.349 61.921 62.300 -0.050 0.000 0.921 262 V CB 2.498 34.325 31.823 0.007 0.000 1.009 262 V HN 0.476 nan 8.190 nan 0.000 0.426 263 T N 5.120 119.538 114.554 -0.227 0.000 2.841 263 T HA 0.642 4.992 4.350 -0.000 0.000 0.285 263 T C -0.711 173.997 174.700 0.014 0.000 0.991 263 T CA -0.301 61.658 62.100 -0.234 0.000 0.966 263 T CB 0.933 69.535 68.868 -0.443 0.000 0.962 263 T HN 0.404 nan 8.240 nan 0.000 0.438 264 L N 4.680 125.901 121.223 -0.004 0.000 2.295 264 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 264 L C -0.523 176.326 176.870 -0.035 0.000 1.018 264 L CA -0.660 54.228 54.840 0.080 0.000 0.841 264 L CB 0.837 42.966 42.059 0.117 0.000 1.218 264 L HN 0.499 nan 8.230 nan 0.000 0.424 265 I N 3.002 123.649 120.570 0.129 0.000 2.359 265 I HA 0.513 4.683 4.170 -0.000 0.000 0.294 265 I C 0.137 176.389 176.117 0.225 0.000 0.987 265 I CA 0.096 61.512 61.300 0.194 0.000 1.225 265 I CB 1.814 39.950 38.000 0.227 0.000 1.366 265 I HN 0.694 nan 8.210 nan 0.000 0.466 266 S N 4.417 120.255 115.700 0.231 0.000 2.552 266 S HA 0.868 5.337 4.470 -0.000 0.000 0.272 266 S C -1.177 173.340 174.600 -0.139 0.000 1.150 266 S CA -0.878 57.420 58.200 0.163 0.000 0.849 266 S CB 1.847 65.130 63.200 0.138 0.000 1.113 266 S HN 0.774 nan 8.310 nan 0.000 0.458 267 A N 1.315 123.822 122.820 -0.522 0.000 2.335 267 A HA 0.941 5.261 4.320 -0.000 0.000 0.304 267 A C 1.009 178.408 177.584 -0.307 0.000 1.118 267 A CA 0.065 51.637 52.037 -0.775 0.000 0.757 267 A CB 0.298 18.420 19.000 -1.463 0.000 1.188 267 A HN 2.721 nan 8.150 nan 0.000 0.460 268 G N 0.596 109.324 108.800 -0.121 0.000 2.556 268 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.283 268 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.283 268 G C 1.223 176.321 174.900 0.329 0.000 1.177 268 G CA 0.843 46.032 45.100 0.148 0.000 0.978 268 G HN 1.899 nan 8.290 nan 0.000 0.554 269 V N 2.513 122.583 119.914 0.261 0.000 3.305 269 V HA 0.304 4.424 4.120 -0.000 0.000 0.269 269 V C 2.639 178.948 176.094 0.359 0.000 1.157 269 V CA 2.471 64.987 62.300 0.360 0.000 1.157 269 V CB -0.625 31.432 31.823 0.390 0.000 0.772 269 V HN 1.620 nan 8.190 nan 0.000 0.498 270 G N 0.124 108.997 108.800 0.121 0.000 2.708 270 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.210 270 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.210 270 G C 1.193 176.186 174.900 0.154 0.000 1.141 270 G CA 0.677 45.717 45.100 -0.100 0.000 0.788 270 G HN 0.764 nan 8.290 nan 0.000 0.531 271 Q N 0.442 120.410 119.800 0.280 0.000 2.444 271 Q HA -0.024 4.316 4.340 -0.000 0.000 0.206 271 Q C 2.035 178.220 176.000 0.308 0.000 0.948 271 Q CA 1.271 57.250 55.803 0.293 0.000 0.946 271 Q CB -0.596 28.339 28.738 0.328 0.000 1.027 271 Q HN 0.365 nan 8.270 nan 0.000 0.513 272 T N -0.508 114.249 114.554 0.338 0.000 2.708 272 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 272 T C -0.807 174.057 174.700 0.275 0.000 1.037 272 T CA 1.038 63.302 62.100 0.274 0.000 1.146 272 T CB -1.504 67.565 68.868 0.335 0.000 0.865 272 T HN 0.269 nan 8.240 nan 0.000 0.435 273 P HA 0.026 nan 4.420 nan 0.000 0.218 273 P C 1.632 179.106 177.300 0.290 0.000 1.149 273 P CA 0.947 64.266 63.100 0.365 0.000 0.817 273 P CB -0.253 31.794 31.700 0.577 0.000 0.785 274 M N -1.022 118.765 119.600 0.312 0.000 2.213 274 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 274 M C 2.273 178.802 176.300 0.383 0.000 1.062 274 M CA 1.254 56.740 55.300 0.309 0.000 1.105 274 M CB -1.809 30.921 32.600 0.217 0.000 1.385 274 M HN -0.024 nan 8.290 nan 0.000 0.417 275 L N -0.252 121.159 121.223 0.314 0.000 2.046 275 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 275 L C 2.703 179.625 176.870 0.086 0.000 1.077 275 L CA 1.149 56.073 54.840 0.140 0.000 0.747 275 L CB -0.921 41.088 42.059 -0.084 0.000 0.896 275 L HN 0.274 nan 8.230 nan 0.000 0.432 276 A N -0.409 122.481 122.820 0.116 0.000 1.933 276 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 276 A C 2.301 179.930 177.584 0.076 0.000 1.175 276 A CA 1.620 53.730 52.037 0.122 0.000 0.628 276 A CB -0.413 18.702 19.000 0.192 0.000 0.814 276 A HN 0.341 nan 8.150 nan 0.000 0.444 277 M N -1.417 118.222 119.600 0.064 0.000 2.200 277 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 277 M C 2.150 178.455 176.300 0.009 0.000 1.066 277 M CA 1.216 56.506 55.300 -0.016 0.000 1.127 277 M CB -0.261 32.286 32.600 -0.087 0.000 1.379 277 M HN 0.472 nan 8.290 nan 0.000 0.420 278 L N 0.530 121.808 121.223 0.092 0.000 2.093 278 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 278 L C 1.838 178.696 176.870 -0.019 0.000 1.085 278 L CA 1.994 56.875 54.840 0.068 0.000 0.755 278 L CB -0.677 41.437 42.059 0.093 0.000 0.904 278 L HN 0.191 nan 8.230 nan 0.000 0.435 279 D N -1.406 118.982 120.400 -0.020 0.000 2.144 279 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 279 D C 1.921 178.204 176.300 -0.029 0.000 0.984 279 D CA 1.610 55.589 54.000 -0.034 0.000 0.834 279 D CB 0.062 40.855 40.800 -0.012 0.000 0.955 279 D HN 0.355 nan 8.370 nan 0.000 0.465 280 T N -0.005 114.534 114.554 -0.025 0.000 2.777 280 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 280 T C 2.048 176.726 174.700 -0.037 0.000 1.040 280 T CA 0.760 62.837 62.100 -0.037 0.000 1.141 280 T CB -0.162 68.676 68.868 -0.050 0.000 0.868 280 T HN 0.149 nan 8.240 nan 0.000 0.444 281 L N 0.638 121.828 121.223 -0.055 0.000 2.056 281 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 281 L C 3.002 179.879 176.870 0.011 0.000 1.078 281 L CA 1.091 55.898 54.840 -0.056 0.000 0.749 281 L CB -0.612 41.358 42.059 -0.148 0.000 0.901 281 L HN 0.208 nan 8.230 nan 0.000 0.433 282 A N -0.128 122.679 122.820 -0.022 0.000 1.898 282 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 282 A C 2.223 179.798 177.584 -0.016 0.000 1.181 282 A CA 1.325 53.343 52.037 -0.031 0.000 0.620 282 A CB -0.248 18.700 19.000 -0.086 0.000 0.819 282 A HN 0.177 nan 8.150 nan 0.000 0.442 283 K N 0.043 120.431 120.400 -0.020 0.000 2.362 283 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 283 K C 1.643 178.243 176.600 0.000 0.000 1.046 283 K CA 1.062 57.340 56.287 -0.015 0.000 0.952 283 K CB -0.505 31.983 32.500 -0.021 0.000 0.753 283 K HN 0.465 nan 8.250 nan 0.000 0.466 284 A N 0.189 123.020 122.820 0.018 0.000 2.275 284 A HA 0.322 4.642 4.320 -0.000 0.000 0.212 284 A C 1.238 178.854 177.584 0.052 0.000 1.201 284 A CA 0.657 52.715 52.037 0.036 0.000 0.843 284 A CB -0.131 18.904 19.000 0.057 0.000 0.873 284 A HN 0.300 nan 8.150 nan 0.000 0.492 285 G N -0.510 108.322 108.800 0.053 0.000 2.198 285 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 285 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 285 G C 0.102 175.053 174.900 0.084 0.000 1.025 285 G CA 0.463 45.594 45.100 0.052 0.000 0.769 285 G HN 0.967 nan 8.290 nan 0.000 0.507 286 H N 0.739 119.818 119.070 0.014 0.000 3.209 286 H HA 0.170 4.726 4.556 -0.000 0.000 0.297 286 H C 2.130 177.479 175.328 0.036 0.000 0.936 286 H CA 1.925 57.989 56.048 0.028 0.000 1.392 286 H CB 0.709 30.495 29.762 0.040 0.000 1.349 286 H HN 0.414 nan 8.280 nan 0.000 0.568 287 T N 1.436 115.821 114.554 -0.280 0.000 3.044 287 T HA 0.314 4.664 4.350 -0.000 0.000 0.255 287 T C 1.088 175.712 174.700 -0.126 0.000 1.073 287 T CA 0.088 62.103 62.100 -0.141 0.000 1.125 287 T CB 0.148 68.951 68.868 -0.108 0.000 0.908 287 T HN 0.616 nan 8.240 nan 0.000 0.480 288 A N 1.546 124.192 122.820 -0.291 0.000 2.313 288 A HA 0.557 4.877 4.320 -0.000 0.000 0.261 288 A C 0.324 177.997 177.584 0.148 0.000 1.090 288 A CA -0.586 51.417 52.037 -0.058 0.000 0.807 288 A CB 0.065 19.037 19.000 -0.047 0.000 1.055 288 A HN 0.466 nan 8.150 nan 0.000 0.492 289 Q N -0.137 119.743 119.800 0.133 0.000 2.304 289 Q HA 0.322 4.662 4.340 -0.000 0.000 0.301 289 Q C -1.017 175.090 176.000 0.178 0.000 1.063 289 Q CA 0.877 56.770 55.803 0.150 0.000 0.947 289 Q CB 0.297 29.103 28.738 0.112 0.000 1.201 289 Q HN 0.455 nan 8.270 nan 0.000 0.389 290 V N 5.585 125.604 119.914 0.175 0.000 2.525 290 V HA 0.457 4.577 4.120 -0.000 0.000 0.299 290 V C -0.743 175.341 176.094 -0.017 0.000 1.034 290 V CA -0.993 61.397 62.300 0.150 0.000 0.863 290 V CB 1.948 33.954 31.823 0.304 0.000 0.999 290 V HN 0.867 nan 8.190 nan 0.000 0.423 291 N N 3.293 121.906 118.700 -0.146 0.000 2.370 291 N HA 0.401 5.140 4.740 -0.000 0.000 0.303 291 N C -1.250 174.048 175.510 -0.354 0.000 1.103 291 N CA -0.516 52.273 53.050 -0.434 0.000 0.848 291 N CB 2.678 40.750 38.487 -0.692 0.000 1.235 291 N HN 0.851 nan 8.380 nan 0.000 0.496 292 W N 4.083 125.052 121.300 -0.551 0.000 2.466 292 W HA 0.375 5.035 4.660 -0.000 0.000 0.303 292 W C -1.961 174.633 176.519 0.124 0.000 0.999 292 W CA -0.539 56.738 57.345 -0.114 0.000 1.437 292 W CB 0.241 29.800 29.460 0.165 0.000 1.274 292 W HN 0.295 nan 8.180 nan 0.000 0.417 293 F N 4.787 124.771 119.950 0.056 0.000 2.385 293 F HA 0.279 4.806 4.527 -0.000 0.000 0.360 293 F C 0.129 176.034 175.800 0.175 0.000 1.122 293 F CA -0.764 57.423 58.000 0.312 0.000 1.090 293 F CB 0.673 39.909 39.000 0.392 0.000 1.150 293 F HN 0.294 nan 8.300 nan 0.000 0.472 294 H N 1.359 120.712 119.070 0.472 0.000 2.768 294 H HA 0.818 5.374 4.556 -0.000 0.000 0.371 294 H C -1.582 174.030 175.328 0.473 0.000 1.151 294 H CA -0.882 55.356 56.048 0.316 0.000 1.165 294 H CB 1.852 31.829 29.762 0.357 0.000 1.722 294 H HN 0.714 nan 8.280 nan 0.000 0.543 295 A N 3.110 125.700 122.820 -0.384 0.000 2.343 295 A HA 0.827 5.147 4.320 -0.000 0.000 0.308 295 A C -1.104 176.219 177.584 -0.434 0.000 1.092 295 A CA 0.020 51.952 52.037 -0.176 0.000 0.751 295 A CB 0.726 19.659 19.000 -0.113 0.000 1.203 295 A HN 0.880 nan 8.150 nan 0.000 0.452 296 A N 1.433 124.177 122.820 -0.126 0.000 2.430 296 A HA 0.723 5.042 4.320 -0.000 0.000 0.300 296 A C 0.625 178.142 177.584 -0.112 0.000 1.124 296 A CA -0.146 51.828 52.037 -0.106 0.000 0.766 296 A CB 1.071 20.052 19.000 -0.032 0.000 1.328 296 A HN 0.868 nan 8.150 nan 0.000 0.424 297 E N 0.316 120.431 120.200 -0.142 0.000 2.072 297 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 297 E C 0.481 176.907 176.600 -0.291 0.000 0.985 297 E CA 2.175 58.483 56.400 -0.153 0.000 0.801 297 E CB -0.033 29.600 29.700 -0.112 0.000 0.750 297 E HN 0.826 nan 8.360 nan 0.000 0.452 298 N N -3.828 114.575 118.700 -0.495 0.000 3.378 298 N HA 0.255 4.995 4.740 -0.000 0.000 0.294 298 N C 0.674 175.560 175.510 -1.040 0.000 1.544 298 N CA -0.290 52.276 53.050 -0.806 0.000 0.872 298 N CB 0.145 38.405 38.487 -0.379 0.000 1.670 298 N HN -0.062 nan 8.380 nan 0.000 0.551 299 G N -1.283 107.067 108.800 -0.750 0.000 2.464 299 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 299 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 299 G C 0.602 175.462 174.900 -0.066 0.000 1.138 299 G CA 0.461 45.408 45.100 -0.255 0.000 0.793 299 G HN 0.650 nan 8.290 nan 0.000 0.539 300 D N 0.121 120.460 120.400 -0.101 0.000 2.117 300 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 300 D C 2.293 178.581 176.300 -0.020 0.000 0.987 300 D CA 0.815 54.789 54.000 -0.043 0.000 0.829 300 D CB 0.287 41.056 40.800 -0.052 0.000 0.961 300 D HN 0.184 nan 8.370 nan 0.000 0.460 301 V N 0.013 119.907 119.914 -0.034 0.000 3.506 301 V HA -0.040 4.080 4.120 -0.000 0.000 0.263 301 V C 0.927 177.092 176.094 0.118 0.000 1.203 301 V CA 0.067 62.379 62.300 0.020 0.000 1.133 301 V CB -0.342 31.471 31.823 -0.017 0.000 0.802 301 V HN 0.245 nan 8.190 nan 0.000 0.459 302 H N 0.994 120.063 119.070 -0.001 0.000 2.899 302 H HA 0.486 5.042 4.556 -0.000 0.000 0.303 302 H C -0.004 175.412 175.328 0.146 0.000 1.042 302 H CA 0.185 56.321 56.048 0.146 0.000 1.479 302 H CB 0.871 30.761 29.762 0.214 0.000 1.493 302 H HN 0.411 nan 8.280 nan 0.000 0.534 303 A N 3.886 126.843 122.820 0.229 0.000 2.322 303 A HA 0.424 4.744 4.320 -0.000 0.000 0.327 303 A C -0.101 177.511 177.584 0.047 0.000 1.134 303 A CA -0.618 51.412 52.037 -0.011 0.000 0.831 303 A CB 0.339 19.334 19.000 -0.008 0.000 1.288 303 A HN 0.963 nan 8.150 nan 0.000 0.472 304 F N -1.599 118.306 119.950 -0.075 0.000 3.048 304 F HA -0.348 4.179 4.527 -0.000 0.000 0.287 304 F C 1.811 177.510 175.800 -0.168 0.000 0.796 304 F CA 0.691 58.637 58.000 -0.091 0.000 1.111 304 F CB -1.614 37.373 39.000 -0.022 0.000 1.320 304 F HN 0.714 nan 8.300 nan 0.000 0.430 305 A N 0.506 123.228 122.820 -0.163 0.000 1.969 305 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 305 A C 2.081 179.631 177.584 -0.058 0.000 1.169 305 A CA 1.857 53.807 52.037 -0.145 0.000 0.635 305 A CB -0.397 18.434 19.000 -0.281 0.000 0.810 305 A HN 0.569 nan 8.150 nan 0.000 0.445 306 D N -0.039 120.328 120.400 -0.056 0.000 2.149 306 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 306 D C 1.699 177.973 176.300 -0.043 0.000 0.972 306 D CA 1.395 55.372 54.000 -0.038 0.000 0.835 306 D CB -0.745 40.032 40.800 -0.038 0.000 0.966 306 D HN 0.665 nan 8.370 nan 0.000 0.476 307 E N 0.733 120.924 120.200 -0.014 0.000 2.072 307 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 307 E C 2.077 178.590 176.600 -0.146 0.000 0.985 307 E CA 0.806 57.189 56.400 -0.028 0.000 0.801 307 E CB 0.098 29.854 29.700 0.095 0.000 0.750 307 E HN 0.079 nan 8.360 nan 0.000 0.452 308 V N 1.716 121.497 119.914 -0.221 0.000 2.490 308 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 308 V C 2.511 178.410 176.094 -0.325 0.000 1.061 308 V CA 2.102 64.140 62.300 -0.436 0.000 1.064 308 V CB -0.547 30.855 31.823 -0.701 0.000 0.670 308 V HN 0.304 nan 8.190 nan 0.000 0.461 309 K N 0.799 121.097 120.400 -0.170 0.000 2.025 309 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 309 K C 2.213 178.714 176.600 -0.164 0.000 1.049 309 K CA 1.936 58.159 56.287 -0.106 0.000 0.933 309 K CB -0.080 32.403 32.500 -0.028 0.000 0.714 309 K HN 0.704 nan 8.250 nan 0.000 0.438 310 E N 0.864 120.980 120.200 -0.141 0.000 2.153 310 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 310 E C 2.029 178.512 176.600 -0.194 0.000 0.988 310 E CA 1.212 57.533 56.400 -0.132 0.000 0.811 310 E CB -0.478 29.169 29.700 -0.089 0.000 0.746 310 E HN 0.325 nan 8.360 nan 0.000 0.466 311 L N 0.576 121.642 121.223 -0.262 0.000 2.072 311 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 311 L C 2.651 179.224 176.870 -0.496 0.000 1.079 311 L CA 1.205 55.860 54.840 -0.309 0.000 0.752 311 L CB -0.733 41.144 42.059 -0.304 0.000 0.906 311 L HN 0.434 nan 8.230 nan 0.000 0.436 312 G N -1.065 107.214 108.800 -0.869 0.000 2.422 312 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 312 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 312 G C 1.483 176.013 174.900 -0.617 0.000 1.140 312 G CA 0.193 44.324 45.100 -1.616 0.000 0.775 312 G HN 0.354 nan 8.290 nan 0.000 0.545 313 Q N 0.603 120.205 119.800 -0.330 0.000 2.181 313 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 313 Q C 2.812 178.750 176.000 -0.103 0.000 0.980 313 Q CA 1.518 57.244 55.803 -0.128 0.000 0.862 313 Q CB -0.097 28.590 28.738 -0.085 0.000 0.905 313 Q HN 0.647 nan 8.270 nan 0.000 0.429 314 S N -0.709 114.905 115.700 -0.143 0.000 2.561 314 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 314 S C 0.688 175.253 174.600 -0.059 0.000 0.977 314 S CA -0.073 58.074 58.200 -0.087 0.000 0.926 314 S CB 0.002 63.148 63.200 -0.090 0.000 0.769 314 S HN 0.126 nan 8.310 nan 0.000 0.533 315 L N 1.532 122.710 121.223 -0.075 0.000 2.379 315 L HA 0.388 4.728 4.340 -0.000 0.000 0.269 315 L C -1.251 175.661 176.870 0.071 0.000 1.084 315 L CA -2.228 52.621 54.840 0.017 0.000 0.802 315 L CB 1.085 43.175 42.059 0.050 0.000 1.175 315 L HN -0.038 nan 8.230 nan 0.000 0.448 316 P HA -0.019 nan 4.420 nan 0.000 0.215 316 P C 0.040 177.410 177.300 0.116 0.000 1.157 316 P CA 1.044 64.193 63.100 0.082 0.000 0.856 316 P CB 0.281 32.016 31.700 0.057 0.000 0.786 317 R N -0.743 119.847 120.500 0.150 0.000 2.335 317 R HA 0.452 4.792 4.340 -0.000 0.000 0.302 317 R C -1.193 175.257 176.300 0.249 0.000 1.147 317 R CA -0.407 55.791 56.100 0.163 0.000 1.111 317 R CB -0.059 30.314 30.300 0.121 0.000 1.122 317 R HN 0.061 nan 8.270 nan 0.000 0.557 318 F N 0.780 120.782 119.950 0.085 0.000 2.556 318 F HA 0.542 5.068 4.527 -0.000 0.000 0.314 318 F C -0.917 174.952 175.800 0.114 0.000 1.106 318 F CA -0.369 57.687 58.000 0.094 0.000 0.911 318 F CB 2.292 41.336 39.000 0.073 0.000 1.190 318 F HN 0.143 nan 8.300 nan 0.000 0.448 319 T N 4.903 119.031 114.554 -0.710 0.000 2.928 319 T HA 0.748 5.097 4.350 -0.000 0.000 0.296 319 T C -1.046 173.316 174.700 -0.562 0.000 1.000 319 T CA -0.580 61.278 62.100 -0.403 0.000 0.989 319 T CB 1.379 70.221 68.868 -0.043 0.000 1.005 319 T HN 0.789 nan 8.240 nan 0.000 0.442 320 A N 2.755 125.445 122.820 -0.217 0.000 2.350 320 A HA 0.821 5.140 4.320 -0.000 0.000 0.324 320 A C -1.147 176.643 177.584 0.342 0.000 1.118 320 A CA -0.599 51.517 52.037 0.132 0.000 0.783 320 A CB 0.932 20.122 19.000 0.316 0.000 1.236 320 A HN 0.946 nan 8.150 nan 0.000 0.457 321 H N 0.270 119.596 119.070 0.426 0.000 2.934 321 H HA 0.573 5.129 4.556 -0.000 0.000 0.340 321 H C -0.391 175.020 175.328 0.137 0.000 1.008 321 H CA 0.408 56.541 56.048 0.142 0.000 1.317 321 H CB 1.672 31.416 29.762 -0.031 0.000 1.670 321 H HN 0.806 nan 8.280 nan 0.000 0.516 322 T N 2.066 116.510 114.554 -0.183 0.000 2.829 322 T HA 0.372 4.722 4.350 -0.000 0.000 0.280 322 T C -0.904 173.768 174.700 -0.046 0.000 0.999 322 T CA -0.798 61.374 62.100 0.119 0.000 0.983 322 T CB 0.977 69.941 68.868 0.161 0.000 0.968 322 T HN 0.438 nan 8.240 nan 0.000 0.446 323 W N 2.947 124.355 121.300 0.180 0.000 2.471 323 W HA 0.372 5.032 4.660 -0.000 0.000 0.318 323 W C -1.214 175.438 176.519 0.222 0.000 1.034 323 W CA -0.960 56.508 57.345 0.204 0.000 1.224 323 W CB 1.653 31.238 29.460 0.208 0.000 1.335 323 W HN 0.623 nan 8.180 nan 0.000 0.452 324 Y N 3.508 123.927 120.300 0.198 0.000 2.385 324 Y HA 0.208 4.758 4.550 -0.000 0.000 0.341 324 Y C 1.574 177.468 175.900 -0.010 0.000 0.965 324 Y CA -1.142 56.904 58.100 -0.089 0.000 1.180 324 Y CB 0.794 38.914 38.460 -0.565 0.000 1.139 324 Y HN 0.418 nan 8.280 nan 0.000 0.502 325 R N 1.313 121.891 120.500 0.130 0.000 2.120 325 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 325 R C -0.170 176.153 176.300 0.039 0.000 1.123 325 R CA 1.318 57.465 56.100 0.080 0.000 0.975 325 R CB 0.403 30.713 30.300 0.016 0.000 0.866 325 R HN 0.581 nan 8.270 nan 0.000 0.446 326 Q N 0.048 119.837 119.800 -0.019 0.000 3.394 326 Q HA 0.251 4.591 4.340 -0.000 0.000 0.285 326 Q C -2.550 173.406 176.000 -0.074 0.000 0.866 326 Q CA -1.712 54.074 55.803 -0.029 0.000 0.844 326 Q CB 1.835 30.550 28.738 -0.039 0.000 1.472 326 Q HN 0.198 nan 8.270 nan 0.000 0.401 327 P HA -0.053 nan 4.420 nan 0.000 0.264 327 P C 0.310 177.583 177.300 -0.044 0.000 1.183 327 P CA 0.561 63.577 63.100 -0.141 0.000 0.763 327 P CB 0.739 32.316 31.700 -0.205 0.000 0.807 328 S N 1.661 117.332 115.700 -0.049 0.000 2.655 328 S HA 0.157 4.627 4.470 -0.000 0.000 0.265 328 S C 1.187 175.815 174.600 0.047 0.000 1.240 328 S CA -0.491 57.708 58.200 -0.003 0.000 0.986 328 S CB 0.645 63.835 63.200 -0.016 0.000 0.985 328 S HN 0.461 nan 8.310 nan 0.000 0.562 329 E N 0.948 121.177 120.200 0.048 0.000 2.058 329 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 329 E C 2.337 178.986 176.600 0.082 0.000 0.997 329 E CA 1.280 57.720 56.400 0.066 0.000 0.801 329 E CB -0.588 29.141 29.700 0.048 0.000 0.746 329 E HN 0.790 nan 8.360 nan 0.000 0.450 330 A N 1.905 124.764 122.820 0.066 0.000 1.940 330 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 330 A C 1.736 179.391 177.584 0.119 0.000 1.176 330 A CA 1.818 53.901 52.037 0.076 0.000 0.631 330 A CB -0.391 18.642 19.000 0.055 0.000 0.814 330 A HN 0.101 nan 8.150 nan 0.000 0.446 331 D N -0.419 120.060 120.400 0.132 0.000 2.117 331 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 331 D C 2.185 178.707 176.300 0.370 0.000 0.987 331 D CA 1.135 55.270 54.000 0.225 0.000 0.829 331 D CB -0.335 40.542 40.800 0.129 0.000 0.961 331 D HN 0.482 nan 8.370 nan 0.000 0.460 332 R N 0.545 121.238 120.500 0.322 0.000 2.115 332 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 332 R C 2.079 178.492 176.300 0.188 0.000 1.111 332 R CA 1.016 57.316 56.100 0.333 0.000 0.976 332 R CB -0.123 30.321 30.300 0.239 0.000 0.870 332 R HN 0.064 nan 8.270 nan 0.000 0.445 333 A N 0.812 123.719 122.820 0.145 0.000 2.119 333 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 333 A C 1.713 179.353 177.584 0.093 0.000 1.152 333 A CA 0.921 53.016 52.037 0.095 0.000 0.708 333 A CB 0.091 19.136 19.000 0.076 0.000 0.805 333 A HN 0.108 nan 8.150 nan 0.000 0.460 334 K N -1.553 118.926 120.400 0.132 0.000 2.334 334 K HA 0.255 4.575 4.320 -0.000 0.000 0.195 334 K C 0.963 177.631 176.600 0.113 0.000 1.045 334 K CA 0.616 56.975 56.287 0.120 0.000 1.004 334 K CB 0.195 32.782 32.500 0.145 0.000 0.837 334 K HN 0.538 nan 8.250 nan 0.000 0.510 335 G N 2.724 111.608 108.800 0.141 0.000 2.323 335 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.292 335 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.292 335 G C 0.355 175.284 174.900 0.049 0.000 1.040 335 G CA 0.784 45.897 45.100 0.021 0.000 0.942 335 G HN 0.462 nan 8.290 nan 0.000 0.506 336 Q N -0.529 119.410 119.800 0.232 0.000 2.247 336 Q HA 0.362 4.702 4.340 -0.000 0.000 0.205 336 Q C 0.461 176.548 176.000 0.144 0.000 0.896 336 Q CA 0.154 56.076 55.803 0.198 0.000 0.950 336 Q CB -0.151 28.753 28.738 0.277 0.000 1.054 336 Q HN 1.100 nan 8.270 nan 0.000 0.482 337 F N -2.435 117.340 119.950 -0.292 0.000 2.613 337 F HA 0.558 5.085 4.527 -0.000 0.000 0.314 337 F C -0.093 175.473 175.800 -0.391 0.000 1.075 337 F CA -1.197 56.488 58.000 -0.526 0.000 0.945 337 F CB 1.055 39.381 39.000 -1.123 0.000 1.310 337 F HN -0.348 nan 8.300 nan 0.000 0.467 338 D N 0.768 120.869 120.400 -0.498 0.000 2.214 338 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 338 D C 0.074 176.065 176.300 -0.515 0.000 0.973 338 D CA 1.136 54.728 54.000 -0.680 0.000 0.880 338 D CB 0.279 40.280 40.800 -1.332 0.000 1.031 338 D HN 0.460 nan 8.370 nan 0.000 0.468 339 S N -0.285 115.201 115.700 -0.356 0.000 2.599 339 S HA 0.393 4.863 4.470 -0.000 0.000 0.287 339 S C -0.523 174.268 174.600 0.317 0.000 1.105 339 S CA -0.986 57.177 58.200 -0.062 0.000 0.899 339 S CB 2.961 66.116 63.200 -0.075 0.000 1.100 339 S HN 0.215 nan 8.310 nan 0.000 0.482 340 E N 0.311 120.747 120.200 0.393 0.000 2.207 340 E HA 0.708 5.058 4.350 -0.000 0.000 0.270 340 E C 0.259 177.082 176.600 0.372 0.000 0.927 340 E CA -0.643 56.033 56.400 0.460 0.000 0.799 340 E CB 1.270 31.251 29.700 0.468 0.000 1.172 340 E HN 0.998 nan 8.360 nan 0.000 0.404 341 G N 1.629 110.619 108.800 0.317 0.000 2.447 341 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 341 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 341 G C -0.647 174.383 174.900 0.216 0.000 1.261 341 G CA -0.496 44.739 45.100 0.226 0.000 1.000 341 G HN 0.578 nan 8.290 nan 0.000 0.515 342 L N 0.350 121.640 121.223 0.111 0.000 2.472 342 L HA 0.440 4.780 4.340 -0.000 0.000 0.260 342 L C 1.624 178.413 176.870 -0.135 0.000 1.209 342 L CA -0.426 54.430 54.840 0.027 0.000 0.817 342 L CB 0.705 42.748 42.059 -0.026 0.000 1.106 342 L HN 0.690 nan 8.230 nan 0.000 0.479 343 M N 2.892 122.323 119.600 -0.282 0.000 2.538 343 M HA -0.005 4.474 4.480 -0.000 0.000 0.327 343 M C -0.403 175.560 176.300 -0.562 0.000 1.545 343 M CA 0.158 54.857 55.300 -1.002 0.000 1.380 343 M CB -0.227 31.952 32.600 -0.701 0.000 1.657 343 M HN 0.381 nan 8.290 nan 0.000 0.459 344 D N 5.492 125.661 120.400 -0.384 0.000 2.499 344 D HA 0.162 4.802 4.640 -0.000 0.000 0.225 344 D C 0.921 177.158 176.300 -0.104 0.000 1.124 344 D CA -0.155 53.762 54.000 -0.138 0.000 0.938 344 D CB 0.358 41.195 40.800 0.060 0.000 1.014 344 D HN 0.683 nan 8.370 nan 0.000 0.517 345 L N 1.948 123.018 121.223 -0.255 0.000 2.079 345 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 345 L C 2.523 179.329 176.870 -0.107 0.000 1.081 345 L CA 1.241 55.983 54.840 -0.163 0.000 0.752 345 L CB -0.724 41.256 42.059 -0.132 0.000 0.896 345 L HN 0.321 nan 8.230 nan 0.000 0.433 346 S N -0.053 115.573 115.700 -0.123 0.000 2.462 346 S HA -0.202 4.267 4.470 -0.000 0.000 0.243 346 S C 1.616 176.169 174.600 -0.077 0.000 1.003 346 S CA 1.199 59.339 58.200 -0.100 0.000 0.970 346 S CB -0.250 62.890 63.200 -0.100 0.000 0.762 346 S HN 0.461 nan 8.310 nan 0.000 0.510 347 K N 0.294 120.663 120.400 -0.051 0.000 2.455 347 K HA 0.369 4.689 4.320 -0.000 0.000 0.206 347 K C -0.214 176.343 176.600 -0.071 0.000 1.027 347 K CA -0.230 56.036 56.287 -0.035 0.000 1.113 347 K CB 0.264 32.775 32.500 0.018 0.000 0.850 347 K HN 0.394 nan 8.250 nan 0.000 0.503 348 L N 0.956 122.104 121.223 -0.124 0.000 2.475 348 L HA 0.123 4.463 4.340 -0.000 0.000 0.253 348 L C 0.928 177.708 176.870 -0.150 0.000 1.198 348 L CA -0.184 54.535 54.840 -0.201 0.000 0.814 348 L CB 0.470 42.372 42.059 -0.262 0.000 1.134 348 L HN 0.079 nan 8.230 nan 0.000 0.478 349 E N 1.440 121.565 120.200 -0.125 0.000 1.802 349 E HA 0.303 4.652 4.350 -0.000 0.000 0.265 349 E C -0.366 176.187 176.600 -0.079 0.000 1.168 349 E CA 0.086 56.442 56.400 -0.073 0.000 1.033 349 E CB -0.080 29.603 29.700 -0.029 0.000 1.095 349 E HN 0.699 nan 8.360 nan 0.000 0.436 350 G N 1.935 110.663 108.800 -0.120 0.000 3.067 350 G HA2 0.026 3.986 3.960 -0.000 0.000 0.686 350 G HA3 0.026 3.986 3.960 -0.000 0.000 0.686 350 G C -0.469 174.251 174.900 -0.301 0.000 1.119 350 G CA -0.499 44.514 45.100 -0.144 0.000 0.790 350 G HN 0.595 nan 8.290 nan 0.000 0.605 351 A N 1.585 124.193 122.820 -0.353 0.000 2.274 351 A HA 0.945 5.264 4.320 -0.000 0.000 0.297 351 A C 0.026 177.223 177.584 -0.645 0.000 1.191 351 A CA -0.579 51.041 52.037 -0.694 0.000 0.889 351 A CB 0.478 19.243 19.000 -0.392 0.000 1.294 351 A HN 1.487 nan 8.150 nan 0.000 0.506 352 F N 0.677 120.715 119.950 0.148 0.000 2.384 352 F HA 0.303 4.830 4.527 -0.000 0.000 0.359 352 F C 1.209 177.091 175.800 0.137 0.000 1.143 352 F CA -0.299 57.809 58.000 0.181 0.000 1.216 352 F CB 0.102 39.305 39.000 0.339 0.000 1.512 352 F HN 0.325 nan 8.300 nan 0.000 0.573 353 S N -1.353 114.432 115.700 0.141 0.000 2.720 353 S HA -0.061 4.409 4.470 -0.000 0.000 0.222 353 S C 0.199 174.874 174.600 0.126 0.000 0.958 353 S CA -0.302 57.964 58.200 0.109 0.000 0.943 353 S CB -0.369 62.861 63.200 0.049 0.000 0.779 353 S HN 0.522 nan 8.310 nan 0.000 0.526 354 D N 3.064 123.566 120.400 0.171 0.000 2.380 354 D HA 0.245 4.885 4.640 -0.000 0.000 0.230 354 D C -1.579 174.803 176.300 0.138 0.000 1.154 354 D CA -2.167 51.911 54.000 0.131 0.000 0.859 354 D CB 1.628 42.499 40.800 0.117 0.000 1.045 354 D HN 0.053 nan 8.370 nan 0.000 0.495 355 P HA -0.114 nan 4.420 nan 0.000 0.221 355 P C 1.088 178.441 177.300 0.089 0.000 1.145 355 P CA 1.037 64.195 63.100 0.098 0.000 0.795 355 P CB -0.062 31.680 31.700 0.068 0.000 0.775 356 T N -5.396 109.202 114.554 0.074 0.000 3.129 356 T HA 0.151 4.501 4.350 -0.000 0.000 0.251 356 T C 0.780 175.507 174.700 0.045 0.000 1.117 356 T CA -0.295 61.841 62.100 0.060 0.000 1.034 356 T CB -0.729 68.171 68.868 0.053 0.000 0.968 356 T HN -0.009 nan 8.240 nan 0.000 0.526 357 M N 2.346 121.964 119.600 0.030 0.000 2.245 357 M HA 0.179 4.659 4.480 -0.000 0.000 0.344 357 M C -0.542 175.646 176.300 -0.187 0.000 1.170 357 M CA 0.073 55.305 55.300 -0.112 0.000 1.135 357 M CB 0.554 33.024 32.600 -0.217 0.000 1.574 357 M HN 0.133 nan 8.290 nan 0.000 0.452 358 Q N 4.459 124.106 119.800 -0.255 0.000 2.312 358 Q HA 0.459 4.798 4.340 -0.000 0.000 0.263 358 Q C -1.700 174.031 176.000 -0.448 0.000 0.995 358 Q CA -0.127 55.566 55.803 -0.183 0.000 0.853 358 Q CB 1.828 30.594 28.738 0.047 0.000 1.300 358 Q HN 0.640 nan 8.270 nan 0.000 0.448 359 F N 1.727 121.482 119.950 -0.325 0.000 2.482 359 F HA 0.419 4.946 4.527 -0.000 0.000 0.331 359 F C -0.573 174.986 175.800 -0.402 0.000 1.115 359 F CA -0.827 57.005 58.000 -0.280 0.000 0.955 359 F CB 1.190 40.034 39.000 -0.260 0.000 1.136 359 F HN 0.368 nan 8.300 nan 0.000 0.452 360 Y N 3.376 123.856 120.300 0.299 0.000 2.377 360 Y HA 0.687 5.237 4.550 -0.000 0.000 0.339 360 Y C -0.777 175.332 175.900 0.348 0.000 1.011 360 Y CA -1.056 57.277 58.100 0.390 0.000 1.093 360 Y CB 1.466 40.116 38.460 0.317 0.000 1.201 360 Y HN 0.304 nan 8.280 nan 0.000 0.455 361 L N 2.825 124.341 121.223 0.487 0.000 2.381 361 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 361 L C -1.072 175.962 176.870 0.273 0.000 0.997 361 L CA -0.782 54.245 54.840 0.312 0.000 0.818 361 L CB 2.066 44.216 42.059 0.151 0.000 1.310 361 L HN 0.787 nan 8.230 nan 0.000 0.416 362 C N 1.910 121.349 119.300 0.232 0.000 2.928 362 C HA 0.848 5.308 4.460 -0.000 0.000 0.396 362 C C -0.039 174.939 174.990 -0.019 0.000 1.052 362 C CA 0.315 59.364 59.018 0.051 0.000 1.251 362 C CB -0.025 27.721 27.740 0.009 0.000 1.684 362 C HN 1.071 nan 8.230 nan 0.000 0.501 363 G N 5.458 114.226 108.800 -0.055 0.000 2.578 363 G HA2 0.711 4.671 3.960 -0.000 0.000 0.302 363 G HA3 0.711 4.671 3.960 -0.000 0.000 0.302 363 G C -3.388 171.456 174.900 -0.093 0.000 1.243 363 G CA -0.470 44.535 45.100 -0.158 0.000 0.843 363 G HN 0.444 nan 8.290 nan 0.000 0.486 364 P HA 0.342 nan 4.420 nan 0.000 0.274 364 P C 1.248 178.576 177.300 0.048 0.000 1.256 364 P CA -0.430 62.669 63.100 -0.002 0.000 0.795 364 P CB 1.133 32.828 31.700 -0.009 0.000 1.038 365 V N 1.091 121.010 119.914 0.008 0.000 2.287 365 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 365 V C 2.549 178.623 176.094 -0.033 0.000 1.053 365 V CA 2.775 65.059 62.300 -0.027 0.000 1.027 365 V CB -1.762 30.041 31.823 -0.034 0.000 0.646 365 V HN 0.822 nan 8.190 nan 0.000 0.447 366 G N -0.936 107.857 108.800 -0.012 0.000 2.418 366 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 366 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 366 G C 1.557 176.464 174.900 0.012 0.000 1.158 366 G CA 1.023 46.107 45.100 -0.026 0.000 0.771 366 G HN 0.510 nan 8.290 nan 0.000 0.545 367 F N 1.275 121.175 119.950 -0.083 0.000 2.134 367 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 367 F C 2.689 178.485 175.800 -0.007 0.000 1.097 367 F CA 1.656 59.636 58.000 -0.034 0.000 1.264 367 F CB -0.090 38.870 39.000 -0.067 0.000 1.001 367 F HN 0.074 nan 8.300 nan 0.000 0.479 368 M N -0.116 119.411 119.600 -0.123 0.000 2.254 368 M HA -0.166 4.314 4.480 -0.000 0.000 0.265 368 M C 2.254 178.343 176.300 -0.351 0.000 1.066 368 M CA 1.796 56.909 55.300 -0.311 0.000 1.123 368 M CB -0.685 31.787 32.600 -0.213 0.000 1.388 368 M HN 0.368 nan 8.290 nan 0.000 0.425 369 Q N 0.629 120.283 119.800 -0.243 0.000 2.245 369 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 369 Q C 1.852 177.765 176.000 -0.146 0.000 0.955 369 Q CA 1.209 56.882 55.803 -0.217 0.000 0.870 369 Q CB -0.263 28.384 28.738 -0.153 0.000 0.945 369 Q HN 0.576 nan 8.270 nan 0.000 0.461 370 F N -0.093 119.675 119.950 -0.303 0.000 2.293 370 F HA 0.027 4.554 4.527 -0.000 0.000 0.297 370 F C 1.933 177.521 175.800 -0.353 0.000 1.089 370 F CA 1.347 59.177 58.000 -0.283 0.000 1.377 370 F CB 0.020 38.869 39.000 -0.252 0.000 1.051 370 F HN 0.036 nan 8.300 nan 0.000 0.511 371 T N -0.316 113.926 114.554 -0.520 0.000 3.035 371 T HA 0.188 4.538 4.350 -0.000 0.000 0.259 371 T C 1.931 176.319 174.700 -0.519 0.000 1.078 371 T CA 0.856 62.536 62.100 -0.700 0.000 1.132 371 T CB -0.165 68.174 68.868 -0.881 0.000 0.900 371 T HN 0.340 nan 8.240 nan 0.000 0.480 372 A N 0.972 123.535 122.820 -0.427 0.000 2.021 372 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 372 A C 2.065 179.453 177.584 -0.327 0.000 1.163 372 A CA 1.438 53.255 52.037 -0.367 0.000 0.676 372 A CB -0.281 18.516 19.000 -0.338 0.000 0.818 372 A HN 0.368 nan 8.150 nan 0.000 0.453 373 K N 0.214 120.434 120.400 -0.300 0.000 2.228 373 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 373 K C 1.913 178.355 176.600 -0.264 0.000 1.051 373 K CA 1.368 57.512 56.287 -0.239 0.000 0.960 373 K CB -0.278 32.115 32.500 -0.179 0.000 0.743 373 K HN 0.566 nan 8.250 nan 0.000 0.458 374 Q N 0.031 119.614 119.800 -0.363 0.000 2.079 374 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 374 Q C 1.964 177.801 176.000 -0.273 0.000 0.974 374 Q CA 1.495 57.090 55.803 -0.348 0.000 0.840 374 Q CB -0.080 28.368 28.738 -0.483 0.000 0.898 374 Q HN 0.306 nan 8.270 nan 0.000 0.430 375 L N 0.215 121.236 121.223 -0.337 0.000 2.046 375 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 375 L C 2.525 179.231 176.870 -0.274 0.000 1.077 375 L CA 1.064 55.682 54.840 -0.370 0.000 0.747 375 L CB -0.726 40.951 42.059 -0.636 0.000 0.896 375 L HN 0.224 nan 8.230 nan 0.000 0.432 376 V N -2.948 116.821 119.914 -0.241 0.000 2.667 376 V HA -0.153 3.967 4.120 -0.000 0.000 0.252 376 V C 1.768 177.788 176.094 -0.124 0.000 1.065 376 V CA 1.660 63.859 62.300 -0.168 0.000 1.083 376 V CB -0.489 31.247 31.823 -0.144 0.000 0.692 376 V HN 0.302 nan 8.190 nan 0.000 0.468 377 D N 0.759 121.079 120.400 -0.133 0.000 2.264 377 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 377 D C 1.873 178.125 176.300 -0.080 0.000 0.966 377 D CA 1.329 55.269 54.000 -0.101 0.000 0.864 377 D CB -0.131 40.601 40.800 -0.112 0.000 0.933 377 D HN 0.492 nan 8.370 nan 0.000 0.499 378 L N -1.064 120.111 121.223 -0.080 0.000 2.591 378 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 378 L C 1.549 178.409 176.870 -0.016 0.000 1.133 378 L CA 0.471 55.288 54.840 -0.038 0.000 0.880 378 L CB 0.237 42.297 42.059 0.003 0.000 1.033 378 L HN 0.160 nan 8.230 nan 0.000 0.450 379 G N -0.664 108.114 108.800 -0.037 0.000 2.211 379 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.201 379 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.201 379 G C 0.224 175.112 174.900 -0.019 0.000 0.997 379 G CA -0.209 44.880 45.100 -0.018 0.000 0.652 379 G HN 0.009 nan 8.290 nan 0.000 0.500 380 V N 3.242 123.120 119.914 -0.059 0.000 2.529 380 V HA 0.275 4.395 4.120 -0.000 0.000 0.292 380 V C 0.905 176.945 176.094 -0.089 0.000 1.028 380 V CA -0.300 61.951 62.300 -0.081 0.000 1.074 380 V CB 1.067 32.715 31.823 -0.292 0.000 0.958 380 V HN 0.244 nan 8.190 nan 0.000 0.481 381 K N 4.522 124.900 120.400 -0.037 0.000 2.319 381 K HA 0.038 4.358 4.320 -0.000 0.000 0.265 381 K C 1.439 177.993 176.600 -0.077 0.000 1.000 381 K CA 0.085 56.347 56.287 -0.042 0.000 0.943 381 K CB 0.575 33.068 32.500 -0.011 0.000 0.950 381 K HN 0.847 nan 8.250 nan 0.000 0.485 382 Q N 1.357 121.114 119.800 -0.071 0.000 2.167 382 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 382 Q C 1.056 177.005 176.000 -0.085 0.000 0.970 382 Q CA 1.311 57.065 55.803 -0.081 0.000 0.855 382 Q CB -0.042 28.667 28.738 -0.048 0.000 0.911 382 Q HN 0.615 nan 8.270 nan 0.000 0.438 383 E N 0.566 120.732 120.200 -0.056 0.000 2.516 383 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 383 E C 0.326 176.861 176.600 -0.108 0.000 1.069 383 E CA 0.576 56.950 56.400 -0.044 0.000 0.876 383 E CB -0.061 29.641 29.700 0.003 0.000 0.843 383 E HN 0.382 nan 8.360 nan 0.000 0.530 384 N N 0.453 119.062 118.700 -0.153 0.000 2.236 384 N HA 0.241 4.981 4.740 -0.000 0.000 0.196 384 N C -0.191 175.045 175.510 -0.457 0.000 1.114 384 N CA 0.095 53.035 53.050 -0.182 0.000 0.859 384 N CB 0.612 39.118 38.487 0.031 0.000 0.982 384 N HN 0.212 nan 8.380 nan 0.000 0.493 385 I N 1.242 121.508 120.570 -0.506 0.000 2.336 385 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 385 I C -0.361 175.437 176.117 -0.532 0.000 0.991 385 I CA -0.590 60.448 61.300 -0.437 0.000 1.227 385 I CB 0.922 38.784 38.000 -0.231 0.000 1.366 385 I HN 0.009 nan 8.210 nan 0.000 0.466 386 H N 6.043 125.132 119.070 0.032 0.000 2.637 386 H HA 0.556 5.112 4.556 -0.000 0.000 0.363 386 H C -1.299 174.306 175.328 0.461 0.000 1.131 386 H CA -0.635 55.522 56.048 0.182 0.000 1.183 386 H CB 2.223 32.017 29.762 0.053 0.000 1.637 386 H HN 0.616 nan 8.280 nan 0.000 0.531 387 Y N -1.037 119.485 120.300 0.370 0.000 2.670 387 Y HA 0.598 5.148 4.550 -0.000 0.000 0.334 387 Y C -1.342 174.390 175.900 -0.280 0.000 1.185 387 Y CA -1.049 57.096 58.100 0.075 0.000 1.053 387 Y CB 2.035 40.510 38.460 0.026 0.000 1.298 387 Y HN 0.604 nan 8.280 nan 0.000 0.459 388 E N 1.174 121.151 120.200 -0.371 0.000 2.308 388 E HA 0.607 4.957 4.350 -0.000 0.000 0.275 388 E C -1.756 174.852 176.600 0.012 0.000 0.890 388 E CA -0.828 55.356 56.400 -0.360 0.000 0.754 388 E CB 1.889 31.091 29.700 -0.830 0.000 1.207 388 E HN 0.903 nan 8.360 nan 0.000 0.426 389 C N 3.858 123.259 119.300 0.168 0.000 2.365 389 C HA 0.383 4.843 4.460 -0.000 0.000 0.351 389 C C 1.067 176.259 174.990 0.337 0.000 1.240 389 C CA -0.561 58.571 59.018 0.191 0.000 2.062 389 C CB -0.266 27.581 27.740 0.179 0.000 2.387 389 C HN 0.787 nan 8.230 nan 0.000 0.537 390 F N 1.060 121.030 119.950 0.033 0.000 2.731 390 F HA 0.258 4.785 4.527 -0.000 0.000 0.304 390 F C 1.503 177.302 175.800 -0.000 0.000 1.133 390 F CA -0.125 57.880 58.000 0.007 0.000 1.380 390 F CB 0.103 39.122 39.000 0.031 0.000 1.079 390 F HN 0.893 nan 8.300 nan 0.000 0.550 391 G N -0.131 108.784 108.800 0.191 0.000 3.086 391 G HA2 0.451 4.410 3.960 -0.000 0.000 0.282 391 G HA3 0.451 4.410 3.960 -0.000 0.000 0.282 391 G C -2.785 172.176 174.900 0.103 0.000 1.343 391 G CA -1.157 44.010 45.100 0.111 0.000 0.895 391 G HN -0.286 nan 8.290 nan 0.000 0.557 392 P HA 0.102 nan 4.420 nan 0.000 0.269 392 P C -0.670 176.718 177.300 0.147 0.000 1.211 392 P CA 0.103 63.264 63.100 0.103 0.000 0.781 392 P CB 0.249 31.996 31.700 0.079 0.000 0.877 393 H N 2.058 121.171 119.070 0.072 0.000 2.767 393 H HA 0.205 4.761 4.556 -0.000 0.000 0.316 393 H C 0.201 175.594 175.328 0.110 0.000 1.059 393 H CA 0.554 56.658 56.048 0.093 0.000 1.461 393 H CB 0.276 30.084 29.762 0.077 0.000 1.475 393 H HN 0.098 nan 8.280 nan 0.000 0.531 394 K N 3.279 123.400 120.400 -0.465 0.000 2.316 394 K HA 0.579 4.899 4.320 -0.000 0.000 0.234 394 K C -1.121 175.265 176.600 -0.356 0.000 1.054 394 K CA -1.058 55.060 56.287 -0.282 0.000 0.879 394 K CB 2.202 34.628 32.500 -0.124 0.000 1.252 394 K HN 0.369 nan 8.250 nan 0.000 0.471 395 V N 1.468 121.315 119.914 -0.112 0.000 2.668 395 V HA 0.471 4.590 4.120 -0.000 0.000 0.304 395 V C -0.839 175.223 176.094 -0.054 0.000 1.071 395 V CA -0.866 61.427 62.300 -0.012 0.000 0.894 395 V CB 1.834 33.691 31.823 0.056 0.000 1.008 395 V HN 0.666 nan 8.190 nan 0.000 0.425 396 L N 0.000 121.165 121.223 -0.097 0.000 2.949 396 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 396 L CA 0.000 54.775 54.840 -0.109 0.000 0.813 396 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502