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 2r7i_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLXXXKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDXXXXTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.208 58.200 0.013 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 G N 2.174 110.988 108.800 0.022 0.000 2.697 3 G HA2 0.032 3.993 3.960 0.001 0.000 0.686 3 G HA3 0.032 3.993 3.960 0.001 0.000 0.686 3 G C -3.171 171.758 174.900 0.049 0.000 1.179 3 G CA -0.428 44.687 45.100 0.025 0.000 0.765 3 G HN 0.295 nan 8.290 nan 0.000 0.649 4 P HA 0.313 nan 4.420 nan 0.000 0.265 4 P C 0.587 177.987 177.300 0.166 0.000 1.193 4 P CA -0.057 63.126 63.100 0.138 0.000 0.765 4 P CB 0.971 32.737 31.700 0.109 0.000 0.823 5 V N 6.260 126.318 119.914 0.241 0.000 2.585 5 V HA 0.071 4.192 4.120 0.001 0.000 0.296 5 V C -1.259 175.055 176.094 0.367 0.000 1.035 5 V CA -0.929 61.517 62.300 0.244 0.000 1.084 5 V CB 0.045 31.991 31.823 0.204 0.000 0.953 5 V HN 0.645 nan 8.190 nan 0.000 0.483 6 P HA 0.206 nan 4.420 nan 0.000 0.272 6 P C -0.586 176.923 177.300 0.350 0.000 1.240 6 P CA -0.136 63.102 63.100 0.230 0.000 0.791 6 P CB 1.111 32.886 31.700 0.125 0.000 0.978 7 S N 0.308 116.213 115.700 0.343 0.000 2.564 7 S HA 0.673 5.144 4.470 0.001 0.000 0.274 7 S C -0.970 173.812 174.600 0.303 0.000 1.124 7 S CA -0.703 57.732 58.200 0.393 0.000 0.869 7 S CB 1.349 64.891 63.200 0.569 0.000 1.105 7 S HN 0.271 nan 8.310 nan 0.000 0.472 8 R N 1.268 121.933 120.500 0.274 0.000 2.803 8 R HA 0.793 5.134 4.340 0.001 0.000 0.276 8 R C -0.459 175.962 176.300 0.201 0.000 0.978 8 R CA -0.365 55.890 56.100 0.259 0.000 0.939 8 R CB 1.577 31.997 30.300 0.200 0.000 1.179 8 R HN 0.848 nan 8.270 nan 0.000 0.472 9 A N 1.943 124.840 122.820 0.127 0.000 2.488 9 A HA 0.146 4.467 4.320 0.001 0.000 0.249 9 A C 0.964 178.590 177.584 0.069 0.000 1.083 9 A CA -0.015 52.004 52.037 -0.030 0.000 0.768 9 A CB 0.182 18.968 19.000 -0.356 0.000 1.017 9 A HN 0.825 nan 8.150 nan 0.000 0.496 10 R N 0.947 121.485 120.500 0.062 0.000 2.193 10 R HA -0.025 4.316 4.340 0.001 0.000 0.229 10 R C 0.477 176.775 176.300 -0.004 0.000 1.110 10 R CA 1.724 57.850 56.100 0.042 0.000 0.988 10 R CB -0.275 30.048 30.300 0.039 0.000 0.871 10 R HN 0.824 nan 8.270 nan 0.000 0.458 11 V N -5.849 114.050 119.914 -0.026 0.000 3.181 11 V HA 0.301 4.421 4.120 0.001 0.000 0.308 11 V C -0.689 175.363 176.094 -0.070 0.000 1.214 11 V CA -1.373 60.818 62.300 -0.183 0.000 1.053 11 V CB 1.132 32.682 31.823 -0.456 0.000 1.069 11 V HN 0.307 nan 8.190 nan 0.000 0.441 12 Y N -0.140 120.178 120.300 0.030 0.000 3.086 12 Y HA -0.254 4.297 4.550 0.001 0.000 0.214 12 Y C 1.606 177.653 175.900 0.245 0.000 1.174 12 Y CA 1.080 59.216 58.100 0.059 0.000 1.167 12 Y CB -2.863 35.508 38.460 -0.149 0.000 1.285 12 Y HN 0.879 nan 8.280 nan 0.000 0.562 13 T N -1.851 112.891 114.554 0.313 0.000 2.777 13 T HA -0.152 4.199 4.350 0.001 0.000 0.266 13 T C 1.231 176.122 174.700 0.318 0.000 1.040 13 T CA 1.651 63.970 62.100 0.366 0.000 1.141 13 T CB 0.031 69.045 68.868 0.242 0.000 0.868 13 T HN 0.478 nan 8.240 nan 0.000 0.444 14 D N 0.774 121.273 120.400 0.165 0.000 2.469 14 D HA 0.147 4.787 4.640 0.001 0.000 0.215 14 D C 2.166 178.378 176.300 -0.147 0.000 1.154 14 D CA 0.133 54.093 54.000 -0.067 0.000 0.832 14 D CB 0.550 41.219 40.800 -0.218 0.000 1.008 14 D HN 0.343 nan 8.370 nan 0.000 0.506 15 V N -0.338 119.632 119.914 0.094 0.000 2.370 15 V HA -0.291 3.829 4.120 0.001 0.000 0.252 15 V C 1.798 177.910 176.094 0.029 0.000 1.068 15 V CA 1.598 63.964 62.300 0.109 0.000 1.061 15 V CB -0.564 31.345 31.823 0.143 0.000 0.656 15 V HN 0.038 nan 8.190 nan 0.000 0.455 16 N N 0.747 119.454 118.700 0.012 0.000 2.216 16 N HA -0.076 4.665 4.740 0.001 0.000 0.183 16 N C 1.939 177.410 175.510 -0.065 0.000 1.017 16 N CA 2.020 55.067 53.050 -0.004 0.000 0.861 16 N CB -0.725 37.676 38.487 -0.143 0.000 0.986 16 N HN 0.659 nan 8.380 nan 0.000 0.428 17 T N 0.101 114.547 114.554 -0.180 0.000 2.759 17 T HA -0.131 4.219 4.350 0.001 0.000 0.269 17 T C 1.214 175.900 174.700 -0.024 0.000 1.042 17 T CA 1.328 63.323 62.100 -0.174 0.000 1.140 17 T CB -0.451 68.246 68.868 -0.285 0.000 0.864 17 T HN 0.537 nan 8.240 nan 0.000 0.455 18 H N -0.036 119.081 119.070 0.078 0.000 2.547 18 H HA 0.254 4.811 4.556 0.001 0.000 0.266 18 H C 1.077 176.448 175.328 0.072 0.000 0.988 18 H CA -0.197 55.893 56.048 0.070 0.000 1.147 18 H CB 0.267 30.059 29.762 0.049 0.000 1.365 18 H HN 0.134 nan 8.280 nan 0.000 0.589 19 R N 1.092 121.708 120.500 0.192 0.000 2.596 19 R HA 0.247 4.588 4.340 0.001 0.000 0.267 19 R C -2.445 173.995 176.300 0.233 0.000 1.026 19 R CA -2.057 54.132 56.100 0.149 0.000 1.087 19 R CB 0.412 30.726 30.300 0.024 0.000 1.132 19 R HN -0.004 nan 8.270 nan 0.000 0.531 20 P HA -0.008 nan 4.420 nan 0.000 0.265 20 P C 0.034 177.333 177.300 -0.002 0.000 1.193 20 P CA 0.157 63.308 63.100 0.086 0.000 0.765 20 P CB 0.554 32.285 31.700 0.052 0.000 0.823 21 R N 2.298 122.716 120.500 -0.136 0.000 2.133 21 R HA -0.267 4.073 4.340 0.001 0.000 0.247 21 R C 1.356 177.144 176.300 -0.854 0.000 1.151 21 R CA 1.927 57.652 56.100 -0.626 0.000 0.971 21 R CB -0.139 29.901 30.300 -0.433 0.000 0.866 21 R HN 0.484 nan 8.270 nan 0.000 0.447 22 E N -0.800 119.169 120.200 -0.385 0.000 2.118 22 E HA -0.247 4.104 4.350 0.001 0.000 0.195 22 E C 1.534 177.984 176.600 -0.250 0.000 0.992 22 E CA 1.574 57.813 56.400 -0.268 0.000 0.804 22 E CB -0.404 29.239 29.700 -0.095 0.000 0.741 22 E HN 0.466 nan 8.360 nan 0.000 0.458 23 Y N 0.249 120.381 120.300 -0.280 0.000 2.165 23 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 23 Y C 1.699 177.491 175.900 -0.180 0.000 1.155 23 Y CA 2.053 60.098 58.100 -0.091 0.000 1.164 23 Y CB 0.021 38.542 38.460 0.102 0.000 0.978 23 Y HN 0.281 nan 8.280 nan 0.000 0.513 24 W N -1.833 119.314 121.300 -0.254 0.000 2.873 24 W HA 0.246 4.906 4.660 0.001 0.000 0.282 24 W C 0.055 176.218 176.519 -0.594 0.000 1.118 24 W CA 0.236 57.038 57.345 -0.905 0.000 1.480 24 W CB -0.752 28.435 29.460 -0.454 0.000 0.954 24 W HN -0.023 nan 8.180 nan 0.000 0.591 25 D N 2.556 122.463 120.400 -0.821 0.000 2.541 25 D HA -0.046 4.595 4.640 0.001 0.000 0.231 25 D C 0.952 177.025 176.300 -0.377 0.000 1.163 25 D CA -0.185 53.422 54.000 -0.654 0.000 1.077 25 D CB -0.674 39.601 40.800 -0.874 0.000 1.110 25 D HN 0.352 nan 8.370 nan 0.000 0.499 26 Y N 0.128 120.343 120.300 -0.142 0.000 2.519 26 Y HA 0.228 4.779 4.550 0.001 0.000 0.287 26 Y C 1.618 177.540 175.900 0.036 0.000 1.128 26 Y CA -0.053 58.022 58.100 -0.040 0.000 1.282 26 Y CB -0.266 38.224 38.460 0.050 0.000 1.027 26 Y HN 0.128 nan 8.280 nan 0.000 0.551 27 E N 1.130 121.215 120.200 -0.190 0.000 2.160 27 E HA -0.166 4.184 4.350 0.001 0.000 0.195 27 E C 1.752 178.363 176.600 0.019 0.000 0.991 27 E CA 1.583 57.967 56.400 -0.027 0.000 0.810 27 E CB -0.119 29.497 29.700 -0.141 0.000 0.742 27 E HN 0.629 nan 8.360 nan 0.000 0.466 28 S N -0.271 115.411 115.700 -0.030 0.000 2.597 28 S HA -0.020 4.450 4.470 0.001 0.000 0.224 28 S C 0.429 175.042 174.600 0.022 0.000 0.955 28 S CA -0.460 57.724 58.200 -0.026 0.000 0.933 28 S CB -0.163 62.985 63.200 -0.088 0.000 0.788 28 S HN 0.241 nan 8.310 nan 0.000 0.488 29 H N 1.148 120.206 119.070 -0.019 0.000 2.764 29 H HA 0.343 4.900 4.556 0.001 0.000 0.341 29 H C -1.027 174.291 175.328 -0.016 0.000 1.072 29 H CA -0.036 56.000 56.048 -0.019 0.000 1.444 29 H CB 0.986 30.755 29.762 0.011 0.000 1.458 29 H HN 0.095 nan 8.280 nan 0.000 0.572 30 V N 7.164 126.727 119.914 -0.585 0.000 2.333 30 V HA 0.077 4.197 4.120 0.001 0.000 0.274 30 V C 0.045 175.741 176.094 -0.664 0.000 1.028 30 V CA -0.634 61.402 62.300 -0.439 0.000 0.851 30 V CB 1.074 32.747 31.823 -0.250 0.000 1.000 30 V HN 0.466 nan 8.190 nan 0.000 0.456 31 V N 5.501 125.141 119.914 -0.457 0.000 2.465 31 V HA 0.383 4.504 4.120 0.001 0.000 0.279 31 V C 0.136 175.873 176.094 -0.594 0.000 1.045 31 V CA -0.672 61.282 62.300 -0.577 0.000 0.938 31 V CB 1.284 32.673 31.823 -0.724 0.000 0.986 31 V HN 1.015 nan 8.190 nan 0.000 0.467 32 E N 3.524 123.392 120.200 -0.552 0.000 2.145 32 E HA 0.465 4.816 4.350 0.001 0.000 0.270 32 E C -1.652 174.716 176.600 -0.387 0.000 0.906 32 E CA -0.633 55.551 56.400 -0.361 0.000 0.761 32 E CB 1.069 30.676 29.700 -0.155 0.000 1.116 32 E HN 0.615 nan 8.360 nan 0.000 0.408 33 W N 2.062 123.359 121.300 -0.006 0.000 2.381 33 W HA 0.535 5.196 4.660 0.001 0.000 0.329 33 W C 0.819 177.348 176.519 0.016 0.000 1.157 33 W CA -0.529 56.819 57.345 0.006 0.000 1.240 33 W CB 1.081 30.544 29.460 0.005 0.000 1.199 33 W HN 0.686 nan 8.180 nan 0.000 0.579 34 G N 1.396 110.344 108.800 0.248 0.000 2.535 34 G HA2 0.402 4.362 3.960 0.001 0.000 0.303 34 G HA3 0.402 4.362 3.960 0.001 0.000 0.303 34 G C -0.790 174.226 174.900 0.193 0.000 1.237 34 G CA -1.086 44.124 45.100 0.184 0.000 0.986 34 G HN 0.565 nan 8.290 nan 0.000 0.494 35 N N -1.275 117.508 118.700 0.138 0.000 2.456 35 N HA 0.165 4.906 4.740 0.001 0.000 0.288 35 N C 0.582 176.182 175.510 0.150 0.000 1.059 35 N CA -0.760 52.357 53.050 0.111 0.000 0.946 35 N CB 2.109 40.632 38.487 0.060 0.000 1.150 35 N HN 0.604 nan 8.380 nan 0.000 0.479 36 Q N 0.363 120.251 119.800 0.147 0.000 2.437 36 Q HA -0.112 4.229 4.340 0.001 0.000 0.210 36 Q C -0.174 175.930 176.000 0.174 0.000 0.972 36 Q CA 0.908 56.842 55.803 0.218 0.000 0.903 36 Q CB -0.005 28.805 28.738 0.121 0.000 0.967 36 Q HN 0.590 nan 8.270 nan 0.000 0.486 37 D N 0.723 121.170 120.400 0.077 0.000 2.390 37 D HA -0.095 4.546 4.640 0.001 0.000 0.235 37 D C 0.186 176.464 176.300 -0.037 0.000 1.040 37 D CA 0.582 54.595 54.000 0.022 0.000 0.923 37 D CB 0.127 40.931 40.800 0.006 0.000 0.886 37 D HN 0.325 nan 8.370 nan 0.000 0.532 38 D N -1.105 119.239 120.400 -0.094 0.000 2.354 38 D HA 0.000 4.641 4.640 0.001 0.000 0.209 38 D C -0.209 175.756 176.300 -0.559 0.000 1.015 38 D CA 0.396 54.178 54.000 -0.364 0.000 0.867 38 D CB 0.284 40.746 40.800 -0.563 0.000 0.933 38 D HN 0.255 nan 8.370 nan 0.000 0.520 39 Y N 0.322 120.628 120.300 0.009 0.000 2.446 39 Y HA 0.477 5.028 4.550 0.001 0.000 0.345 39 Y C 0.140 176.038 175.900 -0.002 0.000 0.984 39 Y CA -1.031 57.076 58.100 0.012 0.000 1.058 39 Y CB 1.473 39.946 38.460 0.021 0.000 1.220 39 Y HN -0.383 nan 8.280 nan 0.000 0.455 40 Q N 2.519 122.407 119.800 0.147 0.000 2.322 40 Q HA 0.407 4.748 4.340 0.001 0.000 0.265 40 Q C -1.387 174.654 176.000 0.068 0.000 0.985 40 Q CA -1.241 54.606 55.803 0.073 0.000 0.849 40 Q CB 2.270 31.035 28.738 0.044 0.000 1.274 40 Q HN 0.433 nan 8.270 nan 0.000 0.449 41 L N 2.967 124.191 121.223 0.000 0.000 2.410 41 L HA 0.047 4.388 4.340 0.001 0.000 0.273 41 L C 0.810 177.700 176.870 0.033 0.000 1.144 41 L CA 0.555 55.377 54.840 -0.029 0.000 0.863 41 L CB 0.884 42.793 42.059 -0.249 0.000 1.140 41 L HN 0.621 nan 8.230 nan 0.000 0.463 42 V N 4.025 123.998 119.914 0.097 0.000 2.635 42 V HA 0.241 4.362 4.120 0.001 0.000 0.233 42 V C 1.119 177.291 176.094 0.129 0.000 1.097 42 V CA 0.627 62.989 62.300 0.104 0.000 1.134 42 V CB 0.008 31.899 31.823 0.114 0.000 0.841 42 V HN 0.798 nan 8.190 nan 0.000 0.496 43 R N -0.331 120.275 120.500 0.177 0.000 3.076 43 R HA 0.545 4.885 4.340 0.001 0.000 0.239 43 R C -0.728 175.740 176.300 0.280 0.000 1.392 43 R CA -0.982 55.226 56.100 0.180 0.000 1.044 43 R CB 0.991 31.360 30.300 0.115 0.000 1.389 43 R HN -0.122 nan 8.270 nan 0.000 0.498 44 K N 1.874 122.361 120.400 0.145 0.000 2.419 44 K HA 0.325 4.646 4.320 0.001 0.000 0.244 44 K C -0.154 176.373 176.600 -0.120 0.000 1.045 44 K CA -0.033 56.222 56.287 -0.053 0.000 1.004 44 K CB 0.676 33.148 32.500 -0.046 0.000 1.376 44 K HN 0.548 nan 8.250 nan 0.000 0.460 50 Y N -0.295 119.992 120.300 -0.020 0.000 2.453 50 Y HA 0.758 5.309 4.550 0.001 0.000 0.247 50 Y C 0.855 176.762 175.900 0.010 0.000 1.124 50 Y CA 1.125 59.224 58.100 -0.003 0.000 1.243 50 Y CB 0.272 38.727 38.460 -0.009 0.000 1.213 50 Y HN 1.336 nan 8.280 nan 0.000 0.523 51 S N 0.273 115.972 115.700 -0.001 0.000 2.602 51 S HA 0.495 4.966 4.470 0.001 0.000 0.301 51 S C -1.036 173.548 174.600 -0.026 0.000 1.091 51 S CA -0.647 57.561 58.200 0.012 0.000 0.895 51 S CB 0.515 63.729 63.200 0.023 0.000 1.090 51 S HN 0.359 nan 8.310 nan 0.000 0.449 52 E N 1.031 121.226 120.200 -0.007 0.000 2.301 52 E HA 0.578 4.929 4.350 0.001 0.000 0.275 52 E C -0.348 176.138 176.600 -0.191 0.000 1.030 52 E CA -0.745 55.584 56.400 -0.119 0.000 0.852 52 E CB 1.847 31.542 29.700 -0.008 0.000 1.060 52 E HN 0.857 nan 8.360 nan 0.000 0.401 53 V N 1.943 121.583 119.914 -0.457 0.000 2.735 53 V HA 0.706 4.827 4.120 0.001 0.000 0.310 53 V C -1.496 174.213 176.094 -0.642 0.000 1.061 53 V CA -0.552 61.548 62.300 -0.334 0.000 0.913 53 V CB 1.034 32.770 31.823 -0.145 0.000 1.005 53 V HN 0.547 nan 8.190 nan 0.000 0.428 54 F N 1.642 121.599 119.950 0.011 0.000 2.599 54 F HA 0.594 5.122 4.527 0.001 0.000 0.311 54 F C 0.062 175.869 175.800 0.013 0.000 1.076 54 F CA -0.621 57.388 58.000 0.014 0.000 0.937 54 F CB 2.013 41.027 39.000 0.024 0.000 1.282 54 F HN 0.713 nan 8.300 nan 0.000 0.460 55 E N 1.424 121.750 120.200 0.209 0.000 2.313 55 E HA 0.673 5.023 4.350 0.001 0.000 0.276 55 E C -1.101 175.614 176.600 0.191 0.000 1.031 55 E CA -0.280 56.216 56.400 0.160 0.000 0.857 55 E CB 1.039 30.831 29.700 0.153 0.000 1.040 55 E HN 0.750 nan 8.360 nan 0.000 0.408 56 A N 4.282 127.210 122.820 0.180 0.000 2.569 56 A HA 0.671 4.992 4.320 0.001 0.000 0.290 56 A C -0.902 176.802 177.584 0.200 0.000 1.136 56 A CA -0.884 51.258 52.037 0.175 0.000 0.710 56 A CB 0.952 20.050 19.000 0.162 0.000 1.303 56 A HN 0.656 nan 8.150 nan 0.000 0.413 57 I N -1.509 119.177 120.570 0.192 0.000 2.846 57 I HA 0.561 4.732 4.170 0.001 0.000 0.307 57 I C -0.729 175.501 176.117 0.188 0.000 1.053 57 I CA -0.951 60.451 61.300 0.171 0.000 1.050 57 I CB 2.101 40.161 38.000 0.099 0.000 1.239 57 I HN 0.489 nan 8.210 nan 0.000 0.439 58 N N 3.799 122.573 118.700 0.124 0.000 2.437 58 N HA 0.257 4.998 4.740 0.001 0.000 0.243 58 N C 0.369 175.839 175.510 -0.067 0.000 1.041 58 N CA -0.495 52.535 53.050 -0.034 0.000 0.940 58 N CB 0.960 39.445 38.487 -0.004 0.000 1.133 58 N HN 0.749 nan 8.380 nan 0.000 0.506 59 I N 0.924 121.430 120.570 -0.107 0.000 3.551 59 I HA 0.096 4.266 4.170 0.001 0.000 0.307 59 I C 0.541 176.615 176.117 -0.073 0.000 1.215 59 I CA 0.507 61.767 61.300 -0.066 0.000 1.195 59 I CB -0.509 37.457 38.000 -0.056 0.000 0.998 59 I HN 0.221 nan 8.210 nan 0.000 0.510 60 T N -1.285 113.218 114.554 -0.085 0.000 3.009 60 T HA 0.242 4.592 4.350 0.001 0.000 0.267 60 T C 0.650 175.325 174.700 -0.041 0.000 0.942 60 T CA 0.131 62.191 62.100 -0.067 0.000 0.883 60 T CB -0.095 68.721 68.868 -0.088 0.000 1.192 60 T HN 0.474 nan 8.240 nan 0.000 0.524 61 N N 0.762 119.443 118.700 -0.032 0.000 2.167 61 N HA 0.228 4.968 4.740 0.001 0.000 0.234 61 N C -0.236 175.275 175.510 0.003 0.000 1.312 61 N CA -0.465 52.578 53.050 -0.010 0.000 0.861 61 N CB 0.001 38.487 38.487 -0.002 0.000 1.217 61 N HN -0.063 nan 8.380 nan 0.000 0.504 62 N N 1.187 119.888 118.700 0.002 0.000 2.708 62 N HA -0.234 4.507 4.740 0.001 0.000 0.251 62 N C -1.099 174.428 175.510 0.028 0.000 1.017 62 N CA 0.846 53.905 53.050 0.014 0.000 0.742 62 N CB -0.625 37.867 38.487 0.008 0.000 0.943 62 N HN 0.567 nan 8.380 nan 0.000 0.539 63 E N 0.307 120.535 120.200 0.047 0.000 2.175 63 E HA 0.241 4.591 4.350 0.001 0.000 0.278 63 E C -0.448 176.217 176.600 0.109 0.000 0.969 63 E CA -0.816 55.624 56.400 0.067 0.000 0.796 63 E CB 0.678 30.424 29.700 0.076 0.000 1.104 63 E HN 0.029 nan 8.360 nan 0.000 0.395 64 K N 2.072 122.531 120.400 0.098 0.000 2.368 64 K HA 0.179 4.500 4.320 0.001 0.000 0.282 64 K C -0.394 176.373 176.600 0.280 0.000 1.035 64 K CA -0.128 56.263 56.287 0.172 0.000 0.973 64 K CB 0.960 33.481 32.500 0.036 0.000 0.957 64 K HN 0.322 nan 8.250 nan 0.000 0.474 65 V N -0.801 119.287 119.914 0.289 0.000 3.167 65 V HA 0.671 4.791 4.120 0.001 0.000 0.310 65 V C -0.904 175.268 176.094 0.131 0.000 1.207 65 V CA -1.068 61.359 62.300 0.213 0.000 1.059 65 V CB 2.181 34.105 31.823 0.169 0.000 1.079 65 V HN 0.274 nan 8.190 nan 0.000 0.446 66 V N 1.407 121.370 119.914 0.081 0.000 2.448 66 V HA 0.590 4.711 4.120 0.001 0.000 0.295 66 V C -0.340 175.832 176.094 0.131 0.000 1.025 66 V CA -0.430 61.913 62.300 0.071 0.000 0.859 66 V CB 1.660 33.487 31.823 0.007 0.000 0.988 66 V HN 0.774 nan 8.190 nan 0.000 0.431 67 V N 5.231 125.220 119.914 0.124 0.000 2.398 67 V HA 0.463 4.584 4.120 0.001 0.000 0.286 67 V C 0.037 176.256 176.094 0.209 0.000 1.026 67 V CA -0.766 61.593 62.300 0.098 0.000 0.868 67 V CB 1.696 33.532 31.823 0.021 0.000 0.982 67 V HN 0.831 nan 8.190 nan 0.000 0.443 68 K N 6.080 126.602 120.400 0.204 0.000 2.473 68 K HA 0.500 4.821 4.320 0.001 0.000 0.246 68 K C -0.719 175.985 176.600 0.175 0.000 1.011 68 K CA -0.561 55.849 56.287 0.206 0.000 0.984 68 K CB 0.688 33.354 32.500 0.277 0.000 1.250 68 K HN 0.652 nan 8.250 nan 0.000 0.454 69 I N 5.864 126.552 120.570 0.197 0.000 2.505 69 I HA 0.015 4.186 4.170 0.001 0.000 0.287 69 I C 0.466 176.657 176.117 0.122 0.000 1.104 69 I CA -0.204 61.191 61.300 0.158 0.000 1.387 69 I CB 0.325 38.444 38.000 0.197 0.000 1.404 69 I HN 0.426 nan 8.210 nan 0.000 0.528 70 L N 7.178 128.464 121.223 0.105 0.000 2.452 70 L HA 0.235 4.576 4.340 0.001 0.000 0.267 70 L C 0.508 177.417 176.870 0.066 0.000 1.188 70 L CA -0.251 54.642 54.840 0.089 0.000 0.821 70 L CB 0.278 42.399 42.059 0.102 0.000 1.102 70 L HN 0.560 nan 8.230 nan 0.000 0.470 71 K N 1.694 122.127 120.400 0.054 0.000 2.095 71 K HA 0.365 4.686 4.320 0.001 0.000 0.252 71 K C -2.297 174.325 176.600 0.038 0.000 0.977 71 K CA -1.725 54.587 56.287 0.041 0.000 0.900 71 K CB 0.645 33.164 32.500 0.032 0.000 1.060 71 K HN 0.276 nan 8.250 nan 0.000 0.449 72 P HA -0.051 nan 4.420 nan 0.000 0.258 72 P C -1.117 176.203 177.300 0.033 0.000 1.187 72 P CA 0.158 63.273 63.100 0.026 0.000 0.767 72 P CB 0.437 32.148 31.700 0.018 0.000 0.770 73 V N 3.575 123.514 119.914 0.042 0.000 3.178 73 V HA 0.264 4.385 4.120 0.001 0.000 0.302 73 V C -0.411 175.718 176.094 0.060 0.000 1.262 73 V CA -1.250 61.079 62.300 0.049 0.000 1.030 73 V CB 2.493 34.347 31.823 0.052 0.000 1.074 73 V HN 0.351 nan 8.190 nan 0.000 0.438 74 K N 2.599 123.037 120.400 0.064 0.000 2.530 74 K HA -0.040 4.280 4.320 0.001 0.000 0.280 74 K C 1.242 177.899 176.600 0.095 0.000 1.004 74 K CA 0.825 57.157 56.287 0.076 0.000 1.071 74 K CB 0.388 32.938 32.500 0.083 0.000 0.876 74 K HN 0.682 nan 8.250 nan 0.000 0.487 75 K N 3.670 124.128 120.400 0.097 0.000 2.281 75 K HA -0.208 4.113 4.320 0.001 0.000 0.203 75 K C 0.778 177.472 176.600 0.158 0.000 1.046 75 K CA 1.746 58.106 56.287 0.122 0.000 0.938 75 K CB 0.164 32.730 32.500 0.109 0.000 0.737 75 K HN 0.511 nan 8.250 nan 0.000 0.458 76 K N 0.492 120.993 120.400 0.169 0.000 2.103 76 K HA -0.081 4.240 4.320 0.001 0.000 0.204 76 K C 1.899 178.632 176.600 0.223 0.000 1.052 76 K CA 1.197 57.635 56.287 0.251 0.000 0.945 76 K CB -0.049 32.626 32.500 0.291 0.000 0.722 76 K HN 0.052 nan 8.250 nan 0.000 0.443 77 K N 0.832 121.319 120.400 0.145 0.000 2.209 77 K HA -0.055 4.266 4.320 0.001 0.000 0.204 77 K C 2.040 178.661 176.600 0.035 0.000 1.048 77 K CA 0.968 57.291 56.287 0.060 0.000 0.940 77 K CB -0.146 32.396 32.500 0.069 0.000 0.729 77 K HN 0.137 nan 8.250 nan 0.000 0.451 78 I N 1.543 122.168 120.570 0.093 0.000 2.133 78 I HA -0.246 3.924 4.170 0.001 0.000 0.238 78 I C 2.021 178.192 176.117 0.091 0.000 1.074 78 I CA 1.432 62.801 61.300 0.114 0.000 1.342 78 I CB -0.935 37.181 38.000 0.194 0.000 1.053 78 I HN 0.149 nan 8.210 nan 0.000 0.404 79 K N 0.529 121.013 120.400 0.141 0.000 2.089 79 K HA -0.249 4.071 4.320 0.001 0.000 0.210 79 K C 2.283 178.899 176.600 0.027 0.000 1.048 79 K CA 1.636 58.024 56.287 0.168 0.000 0.926 79 K CB -0.288 32.384 32.500 0.288 0.000 0.714 79 K HN 0.248 nan 8.250 nan 0.000 0.448 80 R N 1.433 121.831 120.500 -0.170 0.000 2.082 80 R HA -0.212 4.129 4.340 0.001 0.000 0.234 80 R C 2.322 178.472 176.300 -0.250 0.000 1.136 80 R CA 2.066 57.817 56.100 -0.581 0.000 0.935 80 R CB -0.185 29.553 30.300 -0.936 0.000 0.842 80 R HN 0.259 nan 8.270 nan 0.000 0.430 81 E N 0.250 120.369 120.200 -0.135 0.000 2.070 81 E HA -0.230 4.121 4.350 0.001 0.000 0.197 81 E C 2.038 178.607 176.600 -0.052 0.000 1.004 81 E CA 1.775 58.148 56.400 -0.046 0.000 0.805 81 E CB -0.150 29.569 29.700 0.032 0.000 0.744 81 E HN 0.454 nan 8.360 nan 0.000 0.451 82 I N 0.482 121.019 120.570 -0.054 0.000 2.179 82 I HA -0.263 3.908 4.170 0.001 0.000 0.242 82 I C 2.589 178.604 176.117 -0.169 0.000 1.088 82 I CA 1.159 62.406 61.300 -0.088 0.000 1.357 82 I CB -0.235 37.728 38.000 -0.062 0.000 1.051 82 I HN 0.076 nan 8.210 nan 0.000 0.409 83 K N 1.657 121.925 120.400 -0.220 0.000 2.002 83 K HA -0.128 4.192 4.320 0.001 0.000 0.209 83 K C 1.879 178.362 176.600 -0.195 0.000 1.048 83 K CA 1.727 57.834 56.287 -0.301 0.000 0.930 83 K CB -0.520 31.860 32.500 -0.199 0.000 0.714 83 K HN 0.226 nan 8.250 nan 0.000 0.438 84 I N 0.439 120.908 120.570 -0.169 0.000 2.208 84 I HA -0.314 3.857 4.170 0.001 0.000 0.245 84 I C 2.157 178.081 176.117 -0.322 0.000 1.097 84 I CA 1.207 62.336 61.300 -0.285 0.000 1.363 84 I CB -0.221 37.584 38.000 -0.324 0.000 1.051 84 I HN 0.159 nan 8.210 nan 0.000 0.413 85 L N 0.209 121.277 121.223 -0.258 0.000 2.046 85 L HA -0.221 4.120 4.340 0.001 0.000 0.208 85 L C 2.528 179.283 176.870 -0.191 0.000 1.077 85 L CA 1.487 56.175 54.840 -0.253 0.000 0.747 85 L CB -0.486 41.511 42.059 -0.104 0.000 0.896 85 L HN 0.271 nan 8.230 nan 0.000 0.432 86 E N -0.231 119.871 120.200 -0.162 0.000 2.072 86 E HA -0.184 4.166 4.350 0.001 0.000 0.191 86 E C 1.831 178.375 176.600 -0.093 0.000 0.985 86 E CA 0.976 57.306 56.400 -0.117 0.000 0.801 86 E CB -0.131 29.496 29.700 -0.122 0.000 0.750 86 E HN 0.439 nan 8.360 nan 0.000 0.452 87 N N 0.598 119.218 118.700 -0.134 0.000 2.289 87 N HA -0.108 4.632 4.740 0.001 0.000 0.184 87 N C 1.488 176.995 175.510 -0.005 0.000 1.016 87 N CA 0.909 53.916 53.050 -0.072 0.000 0.872 87 N CB 0.062 38.406 38.487 -0.238 0.000 0.973 87 N HN 0.190 nan 8.380 nan 0.000 0.433 88 L N -0.380 120.786 121.223 -0.096 0.000 2.693 88 L HA 0.197 4.538 4.340 0.001 0.000 0.235 88 L C 0.917 177.792 176.870 0.010 0.000 1.127 88 L CA -0.291 54.536 54.840 -0.022 0.000 0.914 88 L CB 0.285 42.169 42.059 -0.291 0.000 1.193 88 L HN -0.015 nan 8.230 nan 0.000 0.502 89 R N 1.100 121.579 120.500 -0.035 0.000 2.538 89 R HA 0.140 4.480 4.340 0.001 0.000 0.282 89 R C 1.098 177.391 176.300 -0.010 0.000 1.009 89 R CA 1.297 57.379 56.100 -0.030 0.000 1.063 89 R CB 0.343 30.627 30.300 -0.027 0.000 0.945 89 R HN 0.322 nan 8.270 nan 0.000 0.414 90 G N 2.503 111.279 108.800 -0.040 0.000 2.268 90 G HA2 -0.263 3.697 3.960 0.001 0.000 0.240 90 G HA3 -0.263 3.697 3.960 0.001 0.000 0.240 90 G C 0.441 175.234 174.900 -0.177 0.000 1.010 90 G CA -0.009 45.050 45.100 -0.068 0.000 0.618 90 G HN 0.970 nan 8.290 nan 0.000 0.516 91 G N 1.375 110.011 108.800 -0.274 0.000 2.614 91 G HA2 0.487 4.448 3.960 0.001 0.000 0.239 91 G HA3 0.487 4.448 3.960 0.001 0.000 0.239 91 G C -1.527 173.072 174.900 -0.501 0.000 1.240 91 G CA -0.011 44.605 45.100 -0.806 0.000 0.842 91 G HN 0.339 nan 8.290 nan 0.000 0.584 92 P HA 0.032 nan 4.420 nan 0.000 0.261 92 P C -0.174 177.047 177.300 -0.130 0.000 1.203 92 P CA 0.042 62.987 63.100 -0.258 0.000 0.767 92 P CB 0.497 32.054 31.700 -0.238 0.000 0.785 93 N N 0.200 118.863 118.700 -0.062 0.000 2.828 93 N HA -0.174 4.566 4.740 0.001 0.000 0.248 93 N C -0.238 175.311 175.510 0.065 0.000 1.044 93 N CA 0.893 53.945 53.050 0.003 0.000 0.851 93 N CB -2.003 36.483 38.487 -0.003 0.000 1.136 93 N HN 0.409 nan 8.380 nan 0.000 0.572 94 I N 0.932 121.533 120.570 0.052 0.000 2.365 94 I HA 0.251 4.422 4.170 0.001 0.000 0.291 94 I C 1.205 177.380 176.117 0.098 0.000 1.004 94 I CA -0.635 60.742 61.300 0.130 0.000 1.311 94 I CB 0.678 38.692 38.000 0.024 0.000 1.401 94 I HN 0.035 nan 8.210 nan 0.000 0.491 95 I N 5.230 125.908 120.570 0.180 0.000 3.205 95 I HA -0.057 4.113 4.170 0.001 0.000 0.287 95 I C 0.330 176.529 176.117 0.136 0.000 1.266 95 I CA 1.079 62.460 61.300 0.135 0.000 1.378 95 I CB 0.389 38.456 38.000 0.111 0.000 1.347 95 I HN 0.569 nan 8.210 nan 0.000 0.603 96 T N 7.243 121.918 114.554 0.202 0.000 2.864 96 T HA 0.366 4.717 4.350 0.001 0.000 0.299 96 T C -0.758 174.089 174.700 0.244 0.000 1.011 96 T CA -0.396 61.807 62.100 0.173 0.000 0.975 96 T CB 0.657 69.583 68.868 0.097 0.000 0.962 96 T HN 0.475 nan 8.240 nan 0.000 0.448 97 L N 3.872 125.162 121.223 0.111 0.000 2.361 97 L HA 0.601 4.942 4.340 0.001 0.000 0.278 97 L C 0.990 177.788 176.870 -0.121 0.000 1.113 97 L CA 0.371 55.127 54.840 -0.139 0.000 0.849 97 L CB 0.367 42.315 42.059 -0.185 0.000 1.155 97 L HN 0.742 nan 8.230 nan 0.000 0.452 98 A N 3.292 126.012 122.820 -0.168 0.000 2.035 98 A HA 0.285 4.605 4.320 0.001 0.000 0.208 98 A C 0.291 177.835 177.584 -0.067 0.000 1.206 98 A CA 0.577 52.575 52.037 -0.065 0.000 0.773 98 A CB -0.093 18.904 19.000 -0.005 0.000 0.878 98 A HN 0.725 nan 8.150 nan 0.000 0.469 99 D N -2.457 117.856 120.400 -0.145 0.000 2.710 99 D HA 0.482 5.123 4.640 0.001 0.000 0.276 99 D C -1.899 174.308 176.300 -0.155 0.000 1.267 99 D CA -0.297 53.649 54.000 -0.089 0.000 0.772 99 D CB 0.939 41.769 40.800 0.050 0.000 1.299 99 D HN 0.056 nan 8.370 nan 0.000 0.421 100 I N 1.239 121.757 120.570 -0.087 0.000 2.512 100 I HA 0.545 4.716 4.170 0.001 0.000 0.287 100 I C -0.334 175.874 176.117 0.152 0.000 1.069 100 I CA -1.014 60.255 61.300 -0.053 0.000 1.056 100 I CB 1.806 39.661 38.000 -0.242 0.000 1.229 100 I HN 0.259 nan 8.210 nan 0.000 0.429 101 V N 2.060 122.135 119.914 0.268 0.000 3.040 101 V HA 0.688 4.808 4.120 0.001 0.000 0.312 101 V C -0.755 175.518 176.094 0.298 0.000 1.115 101 V CA -0.855 61.636 62.300 0.317 0.000 0.998 101 V CB 2.262 34.204 31.823 0.198 0.000 1.042 101 V HN 0.661 nan 8.190 nan 0.000 0.433 102 K N 0.887 121.378 120.400 0.151 0.000 2.267 102 K HA 0.568 4.888 4.320 0.001 0.000 0.246 102 K C -1.020 175.567 176.600 -0.021 0.000 0.954 102 K CA -0.737 55.513 56.287 -0.061 0.000 0.824 102 K CB 2.006 34.334 32.500 -0.287 0.000 1.167 102 K HN 0.885 nan 8.250 nan 0.000 0.431 109 P HA 0.639 nan 4.420 nan 0.000 0.275 109 P C -1.295 176.068 177.300 0.105 0.000 1.227 109 P CA -0.404 62.684 63.100 -0.019 0.000 0.781 109 P CB 0.606 32.345 31.700 0.065 0.000 0.906 110 A N 2.981 125.900 122.820 0.164 0.000 2.486 110 A HA 0.662 4.983 4.320 0.001 0.000 0.300 110 A C -1.190 176.438 177.584 0.074 0.000 1.048 110 A CA -0.697 51.406 52.037 0.110 0.000 0.696 110 A CB 0.952 19.990 19.000 0.064 0.000 1.278 110 A HN 0.427 nan 8.150 nan 0.000 0.405 111 L N 1.907 123.140 121.223 0.016 0.000 2.309 111 L HA 0.641 4.981 4.340 0.001 0.000 0.282 111 L C -0.649 176.022 176.870 -0.332 0.000 1.036 111 L CA -1.028 53.699 54.840 -0.188 0.000 0.806 111 L CB 1.647 43.580 42.059 -0.211 0.000 1.220 111 L HN 0.422 nan 8.230 nan 0.000 0.429 112 V N 2.734 122.349 119.914 -0.499 0.000 2.459 112 V HA 0.481 4.602 4.120 0.001 0.000 0.295 112 V C -0.473 175.311 176.094 -0.517 0.000 1.029 112 V CA -0.415 61.629 62.300 -0.426 0.000 0.874 112 V CB 1.462 33.003 31.823 -0.470 0.000 0.985 112 V HN 0.390 nan 8.190 nan 0.000 0.438 113 F N 1.588 121.510 119.950 -0.047 0.000 2.561 113 F HA 0.489 5.017 4.527 0.001 0.000 0.321 113 F C 0.661 176.468 175.800 0.012 0.000 1.065 113 F CA -1.074 56.919 58.000 -0.011 0.000 0.934 113 F CB 1.388 40.384 39.000 -0.007 0.000 1.215 113 F HN 0.670 nan 8.300 nan 0.000 0.471 114 E N 1.017 121.359 120.200 0.236 0.000 2.481 114 E HA -0.093 4.258 4.350 0.001 0.000 0.263 114 E C -0.491 176.218 176.600 0.181 0.000 0.992 114 E CA -0.280 56.225 56.400 0.176 0.000 0.938 114 E CB 0.446 30.230 29.700 0.140 0.000 0.933 114 E HN 0.515 nan 8.360 nan 0.000 0.453 115 H N 3.242 122.366 119.070 0.090 0.000 2.955 115 H HA 0.161 4.718 4.556 0.001 0.000 0.290 115 H C -1.075 174.279 175.328 0.043 0.000 1.047 115 H CA -0.263 55.827 56.048 0.070 0.000 1.484 115 H CB 0.337 30.136 29.762 0.061 0.000 1.501 115 H HN 0.315 nan 8.280 nan 0.000 0.521 116 V N 5.474 125.432 119.914 0.075 0.000 2.547 116 V HA 0.101 4.222 4.120 0.001 0.000 0.299 116 V C 0.377 176.554 176.094 0.139 0.000 1.040 116 V CA -0.941 61.424 62.300 0.110 0.000 0.913 116 V CB 1.560 33.389 31.823 0.010 0.000 0.992 116 V HN 0.809 nan 8.190 nan 0.000 0.449 117 N N 4.391 123.183 118.700 0.154 0.000 2.549 117 N HA 0.061 4.801 4.740 0.001 0.000 0.267 117 N C 0.030 175.576 175.510 0.061 0.000 1.182 117 N CA -0.293 52.840 53.050 0.139 0.000 1.019 117 N CB 0.023 38.582 38.487 0.120 0.000 1.380 117 N HN 0.745 nan 8.380 nan 0.000 0.505 118 N N 1.485 120.204 118.700 0.031 0.000 2.440 118 N HA -0.031 4.710 4.740 0.001 0.000 0.265 118 N C -1.023 174.477 175.510 -0.017 0.000 1.239 118 N CA 0.261 53.301 53.050 -0.016 0.000 0.909 118 N CB 0.662 39.126 38.487 -0.040 0.000 1.066 118 N HN 0.157 nan 8.380 nan 0.000 0.474 119 T N 1.726 116.253 114.554 -0.046 0.000 3.337 119 T HA 0.033 4.384 4.350 0.001 0.000 0.321 119 T C -0.825 173.809 174.700 -0.110 0.000 0.852 119 T CA -0.921 61.138 62.100 -0.069 0.000 1.242 119 T CB 0.194 69.018 68.868 -0.074 0.000 0.979 119 T HN 0.639 nan 8.240 nan 0.000 0.508 120 D N 1.400 121.760 120.400 -0.067 0.000 2.478 120 D HA -0.063 4.578 4.640 0.001 0.000 0.234 120 D C 0.941 177.195 176.300 -0.076 0.000 1.154 120 D CA -0.447 53.524 54.000 -0.047 0.000 0.874 120 D CB 0.839 41.655 40.800 0.027 0.000 1.198 120 D HN 0.161 nan 8.370 nan 0.000 0.455 121 F N 0.915 120.781 119.950 -0.140 0.000 2.287 121 F HA -0.151 4.377 4.527 0.001 0.000 0.301 121 F C 2.156 177.781 175.800 -0.292 0.000 1.069 121 F CA 1.074 59.003 58.000 -0.119 0.000 1.372 121 F CB -0.156 38.853 39.000 0.015 0.000 1.056 121 F HN 0.364 nan 8.300 nan 0.000 0.523 122 K N -0.314 119.982 120.400 -0.173 0.000 1.984 122 K HA -0.159 4.161 4.320 0.001 0.000 0.209 122 K C 1.328 177.623 176.600 -0.508 0.000 1.046 122 K CA 1.502 57.471 56.287 -0.530 0.000 0.934 122 K CB -0.334 31.937 32.500 -0.381 0.000 0.717 122 K HN 0.307 nan 8.250 nan 0.000 0.438 123 Q N 0.596 120.236 119.800 -0.266 0.000 2.283 123 Q HA 0.029 4.370 4.340 0.001 0.000 0.223 123 Q C 0.632 176.530 176.000 -0.171 0.000 0.918 123 Q CA 0.124 55.817 55.803 -0.182 0.000 0.952 123 Q CB 0.292 28.969 28.738 -0.102 0.000 1.030 123 Q HN 0.158 nan 8.270 nan 0.000 0.452 124 L N -2.206 118.883 121.223 -0.225 0.000 2.195 124 L HA 0.006 4.346 4.340 0.001 0.000 0.222 124 L C 1.072 177.911 176.870 -0.052 0.000 1.132 124 L CA 0.260 54.998 54.840 -0.169 0.000 1.159 124 L CB -0.160 41.736 42.059 -0.271 0.000 2.382 124 L HN 0.248 nan 8.230 nan 0.000 0.523 125 Y N 0.442 120.808 120.300 0.111 0.000 2.680 125 Y HA 0.105 4.656 4.550 0.001 0.000 0.303 125 Y C 1.842 177.802 175.900 0.100 0.000 1.166 125 Y CA 0.992 59.209 58.100 0.194 0.000 1.344 125 Y CB -1.402 37.271 38.460 0.355 0.000 1.002 125 Y HN 0.481 nan 8.280 nan 0.000 0.537 126 Q N 1.219 121.119 119.800 0.167 0.000 2.466 126 Q HA -0.012 4.328 4.340 0.001 0.000 0.210 126 Q C 0.611 176.695 176.000 0.140 0.000 0.961 126 Q CA 1.139 57.041 55.803 0.165 0.000 0.953 126 Q CB 0.055 28.806 28.738 0.021 0.000 1.011 126 Q HN 0.636 nan 8.270 nan 0.000 0.516 127 T N -3.571 111.065 114.554 0.137 0.000 3.407 127 T HA 0.296 4.647 4.350 0.001 0.000 0.308 127 T C 0.028 174.807 174.700 0.132 0.000 0.919 127 T CA -0.430 61.738 62.100 0.113 0.000 0.960 127 T CB -0.059 68.847 68.868 0.063 0.000 1.193 127 T HN 0.033 nan 8.240 nan 0.000 0.568 128 L N 3.058 124.384 121.223 0.170 0.000 2.399 128 L HA 0.582 4.923 4.340 0.001 0.000 0.266 128 L C 1.079 178.067 176.870 0.198 0.000 1.114 128 L CA -0.779 54.172 54.840 0.185 0.000 0.804 128 L CB 1.368 43.579 42.059 0.253 0.000 1.146 128 L HN 0.375 nan 8.230 nan 0.000 0.451 129 T N -3.185 111.491 114.554 0.204 0.000 2.918 129 T HA 0.077 4.428 4.350 0.001 0.000 0.283 129 T C 0.721 175.521 174.700 0.166 0.000 1.001 129 T CA -0.631 61.589 62.100 0.200 0.000 1.041 129 T CB 1.456 70.436 68.868 0.187 0.000 1.028 129 T HN 0.694 nan 8.240 nan 0.000 0.511 130 D N 0.036 120.513 120.400 0.130 0.000 2.191 130 D HA -0.269 4.371 4.640 0.001 0.000 0.195 130 D C 1.406 177.744 176.300 0.063 0.000 1.003 130 D CA 1.894 55.932 54.000 0.063 0.000 0.867 130 D CB -0.405 40.426 40.800 0.052 0.000 0.926 130 D HN 0.729 nan 8.370 nan 0.000 0.450 131 Y N 0.714 121.012 120.300 -0.004 0.000 2.184 131 Y HA -0.111 4.439 4.550 0.001 0.000 0.290 131 Y C 1.930 177.842 175.900 0.020 0.000 1.129 131 Y CA 1.875 59.955 58.100 -0.032 0.000 1.144 131 Y CB -0.216 38.218 38.460 -0.043 0.000 0.995 131 Y HN -0.067 nan 8.280 nan 0.000 0.513 132 D N 0.500 121.022 120.400 0.203 0.000 2.104 132 D HA -0.233 4.407 4.640 0.001 0.000 0.194 132 D C 2.345 178.785 176.300 0.234 0.000 0.994 132 D CA 1.952 56.062 54.000 0.184 0.000 0.830 132 D CB -0.399 40.592 40.800 0.318 0.000 0.959 132 D HN 0.443 nan 8.370 nan 0.000 0.452 133 I N 1.029 121.746 120.570 0.244 0.000 2.113 133 I HA -0.329 3.841 4.170 0.001 0.000 0.242 133 I C 2.566 178.811 176.117 0.214 0.000 1.064 133 I CA 1.359 62.822 61.300 0.273 0.000 1.320 133 I CB -0.331 37.757 38.000 0.147 0.000 1.028 133 I HN -0.016 nan 8.210 nan 0.000 0.406 134 R N 0.085 120.571 120.500 -0.023 0.000 2.103 134 R HA -0.229 4.111 4.340 0.001 0.000 0.242 134 R C 2.362 178.694 176.300 0.053 0.000 1.142 134 R CA 1.957 57.953 56.100 -0.174 0.000 0.960 134 R CB -0.695 29.191 30.300 -0.691 0.000 0.858 134 R HN 0.321 nan 8.270 nan 0.000 0.439 135 F N 0.456 120.236 119.950 -0.283 0.000 2.113 135 F HA -0.201 4.327 4.527 0.001 0.000 0.297 135 F C 1.710 177.444 175.800 -0.111 0.000 1.103 135 F CA 1.345 59.147 58.000 -0.330 0.000 1.248 135 F CB -0.200 38.464 39.000 -0.560 0.000 0.999 135 F HN -0.105 nan 8.300 nan 0.000 0.475 136 Y N -0.442 119.968 120.300 0.184 0.000 2.337 136 Y HA -0.127 4.424 4.550 0.001 0.000 0.293 136 Y C 2.426 178.418 175.900 0.152 0.000 1.123 136 Y CA 0.805 58.998 58.100 0.155 0.000 1.201 136 Y CB -0.708 37.985 38.460 0.387 0.000 1.011 136 Y HN 0.056 nan 8.280 nan 0.000 0.545 137 M N -1.650 118.158 119.600 0.348 0.000 2.159 137 M HA -0.272 4.209 4.480 0.001 0.000 0.263 137 M C 1.930 178.262 176.300 0.053 0.000 1.063 137 M CA 1.624 57.088 55.300 0.272 0.000 1.110 137 M CB -1.238 31.656 32.600 0.490 0.000 1.374 137 M HN 0.371 nan 8.290 nan 0.000 0.411 138 Y N 1.616 121.786 120.300 -0.217 0.000 2.293 138 Y HA -0.197 4.353 4.550 0.001 0.000 0.291 138 Y C 2.256 177.935 175.900 -0.367 0.000 1.137 138 Y CA 1.487 59.262 58.100 -0.542 0.000 1.202 138 Y CB 0.079 38.190 38.460 -0.581 0.000 0.990 138 Y HN 0.207 nan 8.280 nan 0.000 0.537 139 E N 0.254 120.333 120.200 -0.201 0.000 2.072 139 E HA -0.166 4.185 4.350 0.001 0.000 0.191 139 E C 2.327 178.855 176.600 -0.121 0.000 0.985 139 E CA 1.463 57.757 56.400 -0.176 0.000 0.801 139 E CB -0.459 29.172 29.700 -0.115 0.000 0.750 139 E HN 0.576 nan 8.360 nan 0.000 0.452 140 I N 0.736 121.273 120.570 -0.054 0.000 2.226 140 I HA -0.251 3.920 4.170 0.001 0.000 0.245 140 I C 2.365 178.397 176.117 -0.141 0.000 1.100 140 I CA 0.863 62.128 61.300 -0.060 0.000 1.374 140 I CB -0.309 37.684 38.000 -0.013 0.000 1.057 140 I HN 0.033 nan 8.210 nan 0.000 0.413 141 L N 0.475 121.567 121.223 -0.218 0.000 2.201 141 L HA -0.170 4.171 4.340 0.001 0.000 0.212 141 L C 2.558 179.238 176.870 -0.318 0.000 1.105 141 L CA 1.183 55.854 54.840 -0.282 0.000 0.775 141 L CB -0.477 41.337 42.059 -0.409 0.000 0.913 141 L HN 0.179 nan 8.230 nan 0.000 0.440 142 K N 0.019 120.203 120.400 -0.359 0.000 2.097 142 K HA -0.110 4.211 4.320 0.001 0.000 0.205 142 K C 2.201 178.726 176.600 -0.124 0.000 1.050 142 K CA 1.388 57.512 56.287 -0.271 0.000 0.938 142 K CB -0.164 32.183 32.500 -0.255 0.000 0.718 142 K HN 0.290 nan 8.250 nan 0.000 0.442 143 A N 1.284 124.050 122.820 -0.091 0.000 1.930 143 A HA -0.034 4.286 4.320 0.001 0.000 0.215 143 A C 2.120 179.709 177.584 0.009 0.000 1.176 143 A CA 0.853 52.900 52.037 0.016 0.000 0.632 143 A CB -0.384 18.645 19.000 0.048 0.000 0.819 143 A HN 0.109 nan 8.150 nan 0.000 0.445 144 L N -0.774 120.367 121.223 -0.137 0.000 2.072 144 L HA -0.141 4.200 4.340 0.001 0.000 0.205 144 L C 2.352 178.940 176.870 -0.470 0.000 1.079 144 L CA 1.674 56.303 54.840 -0.351 0.000 0.752 144 L CB -0.507 41.346 42.059 -0.344 0.000 0.906 144 L HN 0.396 nan 8.230 nan 0.000 0.436 145 D N -0.797 119.470 120.400 -0.222 0.000 2.144 145 D HA -0.262 4.379 4.640 0.001 0.000 0.199 145 D C 2.011 178.244 176.300 -0.111 0.000 0.984 145 D CA 1.065 55.006 54.000 -0.100 0.000 0.834 145 D CB 0.011 40.795 40.800 -0.027 0.000 0.955 145 D HN 0.247 nan 8.370 nan 0.000 0.465 146 Y N 1.016 121.207 120.300 -0.181 0.000 2.089 146 Y HA -0.265 4.286 4.550 0.001 0.000 0.282 146 Y C 2.673 178.468 175.900 -0.176 0.000 1.139 146 Y CA 2.092 60.097 58.100 -0.159 0.000 1.123 146 Y CB -0.993 37.404 38.460 -0.104 0.000 0.980 146 Y HN 0.349 nan 8.280 nan 0.000 0.493 147 C N -0.459 118.736 119.300 -0.174 0.000 2.440 147 C HA -0.147 4.313 4.460 0.001 0.000 0.278 147 C C 2.516 177.422 174.990 -0.140 0.000 1.295 147 C CA 1.171 60.081 59.018 -0.181 0.000 1.738 147 C CB -1.672 26.153 27.740 0.142 0.000 1.987 147 C HN 0.579 nan 8.230 nan 0.000 0.492 148 H N 2.453 121.363 119.070 -0.266 0.000 2.352 148 H HA -0.080 4.477 4.556 0.001 0.000 0.299 148 H C 2.724 177.429 175.328 -1.038 0.000 1.097 148 H CA 2.455 58.152 56.048 -0.584 0.000 1.311 148 H CB -0.812 28.645 29.762 -0.509 0.000 1.377 148 H HN 0.769 nan 8.280 nan 0.000 0.504 149 S N -0.175 114.816 115.700 -1.183 0.000 2.447 149 S HA -0.085 4.386 4.470 0.001 0.000 0.233 149 S C 1.725 175.879 174.600 -0.743 0.000 1.006 149 S CA 0.833 58.021 58.200 -1.687 0.000 0.957 149 S CB -0.093 62.471 63.200 -1.060 0.000 0.773 149 S HN 0.183 nan 8.310 nan 0.000 0.507 150 M N 0.967 120.247 119.600 -0.533 0.000 2.493 150 M HA 0.277 4.758 4.480 0.001 0.000 0.244 150 M C 1.453 177.777 176.300 0.041 0.000 1.182 150 M CA 0.657 55.794 55.300 -0.272 0.000 0.981 150 M CB -0.618 31.739 32.600 -0.404 0.000 1.551 150 M HN 0.646 nan 8.290 nan 0.000 0.476 151 G N 1.966 110.806 108.800 0.066 0.000 2.143 151 G HA2 -0.243 3.717 3.960 0.001 0.000 0.248 151 G HA3 -0.243 3.717 3.960 0.001 0.000 0.248 151 G C 0.014 175.145 174.900 0.385 0.000 0.991 151 G CA -0.061 45.242 45.100 0.339 0.000 0.689 151 G HN 0.491 nan 8.290 nan 0.000 0.522 152 I N 0.315 121.070 120.570 0.309 0.000 2.465 152 I HA 0.520 4.691 4.170 0.001 0.000 0.291 152 I C 0.451 176.816 176.117 0.413 0.000 1.014 152 I CA -0.994 60.419 61.300 0.189 0.000 1.093 152 I CB 1.765 39.749 38.000 -0.026 0.000 1.267 152 I HN 0.016 nan 8.210 nan 0.000 0.431 153 M N 5.419 125.177 119.600 0.263 0.000 2.088 153 M HA 0.334 4.814 4.480 0.001 0.000 0.346 153 M C -0.184 176.260 176.300 0.239 0.000 1.111 153 M CA -0.525 54.948 55.300 0.289 0.000 1.017 153 M CB 0.647 33.293 32.600 0.078 0.000 1.568 153 M HN 0.454 nan 8.290 nan 0.000 0.445 154 H N 4.149 123.330 119.070 0.186 0.000 2.886 154 H HA 0.197 4.754 4.556 0.001 0.000 0.329 154 H C -0.087 175.211 175.328 -0.050 0.000 1.044 154 H CA 0.992 56.999 56.048 -0.068 0.000 1.456 154 H CB 0.811 30.325 29.762 -0.414 0.000 1.464 154 H HN 0.700 nan 8.280 nan 0.000 0.573 155 R N 2.791 123.270 120.500 -0.034 0.000 2.543 155 R HA 0.054 4.394 4.340 0.001 0.000 0.323 155 R C -0.348 175.975 176.300 0.038 0.000 1.002 155 R CA -0.018 56.100 56.100 0.030 0.000 1.106 155 R CB 0.708 31.008 30.300 -0.001 0.000 1.280 155 R HN 0.406 nan 8.270 nan 0.000 0.549 156 D N 0.804 121.283 120.400 0.132 0.000 2.938 156 D HA 0.085 4.726 4.640 0.001 0.000 0.369 156 D C -0.868 175.467 176.300 0.058 0.000 1.301 156 D CA -0.184 53.850 54.000 0.056 0.000 0.805 156 D CB 0.771 41.546 40.800 -0.042 0.000 1.161 156 D HN -0.212 nan 8.370 nan 0.000 0.474 157 V N 2.787 122.662 119.914 -0.066 0.000 2.470 157 V HA 0.359 4.479 4.120 0.001 0.000 0.276 157 V C 0.418 176.275 176.094 -0.395 0.000 1.040 157 V CA 0.258 62.379 62.300 -0.299 0.000 1.008 157 V CB 0.490 32.165 31.823 -0.247 0.000 0.990 157 V HN 0.370 nan 8.190 nan 0.000 0.477 158 K N 3.855 123.975 120.400 -0.468 0.000 2.685 158 K HA 0.412 4.732 4.320 0.001 0.000 0.290 158 K C -3.014 173.372 176.600 -0.355 0.000 1.018 158 K CA -1.427 54.417 56.287 -0.738 0.000 0.860 158 K CB 1.201 33.072 32.500 -1.050 0.000 1.498 158 K HN 0.081 nan 8.250 nan 0.000 0.390 159 P HA -0.159 nan 4.420 nan 0.000 0.216 159 P C 0.691 177.971 177.300 -0.033 0.000 1.153 159 P CA 1.475 64.554 63.100 -0.035 0.000 0.858 159 P CB -0.107 31.629 31.700 0.060 0.000 0.789 160 H N -1.884 117.145 119.070 -0.069 0.000 2.489 160 H HA -0.041 4.515 4.556 0.001 0.000 0.295 160 H C 0.761 176.032 175.328 -0.093 0.000 1.082 160 H CA 0.688 56.694 56.048 -0.070 0.000 1.295 160 H CB -0.166 29.552 29.762 -0.073 0.000 1.380 160 H HN 0.078 nan 8.280 nan 0.000 0.548 161 N N -0.009 118.684 118.700 -0.013 0.000 2.214 161 N HA 0.082 4.822 4.740 0.001 0.000 0.214 161 N C -1.091 174.356 175.510 -0.104 0.000 1.132 161 N CA 0.139 53.140 53.050 -0.082 0.000 0.856 161 N CB 1.390 39.800 38.487 -0.128 0.000 1.020 161 N HN -0.043 nan 8.380 nan 0.000 0.509 162 V N 2.133 122.025 119.914 -0.037 0.000 2.349 162 V HA 0.363 4.484 4.120 0.001 0.000 0.284 162 V C -0.190 175.888 176.094 -0.026 0.000 1.014 162 V CA -0.622 61.677 62.300 -0.002 0.000 0.826 162 V CB 1.453 33.365 31.823 0.148 0.000 1.009 162 V HN 0.062 nan 8.190 nan 0.000 0.431 163 M N 6.017 125.582 119.600 -0.059 0.000 2.146 163 M HA 0.531 5.011 4.480 0.001 0.000 0.357 163 M C -0.487 175.734 176.300 -0.131 0.000 1.261 163 M CA 0.037 55.286 55.300 -0.084 0.000 1.106 163 M CB 0.938 33.501 32.600 -0.062 0.000 1.612 163 M HN 0.393 nan 8.290 nan 0.000 0.470 164 I N 2.092 122.540 120.570 -0.203 0.000 2.433 164 I HA 0.234 4.404 4.170 0.001 0.000 0.292 164 I C -0.055 176.000 176.117 -0.103 0.000 1.001 164 I CA -0.637 60.500 61.300 -0.271 0.000 1.119 164 I CB 2.031 39.643 38.000 -0.647 0.000 1.289 164 I HN 0.490 nan 8.210 nan 0.000 0.438 165 D N 4.643 125.050 120.400 0.011 0.000 2.518 165 D HA 0.075 4.716 4.640 0.001 0.000 0.230 165 D C 0.933 177.349 176.300 0.192 0.000 1.138 165 D CA -0.123 53.945 54.000 0.112 0.000 0.964 165 D CB 0.332 41.218 40.800 0.143 0.000 1.011 165 D HN 0.476 nan 8.370 nan 0.000 0.517 166 H N 2.351 121.439 119.070 0.030 0.000 2.457 166 H HA -0.056 4.501 4.556 0.001 0.000 0.294 166 H C 1.559 176.928 175.328 0.068 0.000 1.064 166 H CA 1.739 57.830 56.048 0.071 0.000 1.330 166 H CB 0.401 30.170 29.762 0.011 0.000 1.395 166 H HN 0.513 nan 8.280 nan 0.000 0.541 167 E N -0.680 119.517 120.200 -0.006 0.000 2.077 167 E HA -0.199 4.151 4.350 0.001 0.000 0.193 167 E C 0.824 177.260 176.600 -0.272 0.000 0.989 167 E CA 1.265 57.557 56.400 -0.180 0.000 0.800 167 E CB 0.012 29.622 29.700 -0.151 0.000 0.746 167 E HN 0.695 nan 8.360 nan 0.000 0.452 168 H N -0.739 118.336 119.070 0.009 0.000 2.594 168 H HA 0.291 4.848 4.556 0.001 0.000 0.279 168 H C -0.296 175.078 175.328 0.077 0.000 1.042 168 H CA -0.107 55.957 56.048 0.028 0.000 1.177 168 H CB 0.609 30.397 29.762 0.042 0.000 1.524 168 H HN 0.007 nan 8.280 nan 0.000 0.537 169 R N 0.490 121.111 120.500 0.203 0.000 3.416 169 R HA -0.191 4.150 4.340 0.001 0.000 0.263 169 R C -0.252 176.326 176.300 0.464 0.000 1.053 169 R CA 0.456 56.748 56.100 0.321 0.000 0.705 169 R CB -1.840 28.495 30.300 0.058 0.000 1.124 169 R HN 0.426 nan 8.270 nan 0.000 0.444 170 K N 0.742 121.367 120.400 0.375 0.000 2.208 170 K HA 0.689 5.010 4.320 0.001 0.000 0.247 170 K C -0.738 175.991 176.600 0.214 0.000 0.953 170 K CA -0.745 55.702 56.287 0.267 0.000 0.837 170 K CB 1.486 34.088 32.500 0.170 0.000 1.131 170 K HN 0.140 nan 8.250 nan 0.000 0.431 171 L N 2.094 123.406 121.223 0.148 0.000 2.472 171 L HA 0.573 4.914 4.340 0.001 0.000 0.260 171 L C -1.704 175.194 176.870 0.047 0.000 0.963 171 L CA -0.703 54.179 54.840 0.070 0.000 0.829 171 L CB 1.885 44.012 42.059 0.113 0.000 1.348 171 L HN 0.586 nan 8.230 nan 0.000 0.408 172 R N 3.689 124.201 120.500 0.021 0.000 2.574 172 R HA 0.486 4.826 4.340 0.001 0.000 0.288 172 R C -1.499 174.821 176.300 0.033 0.000 1.004 172 R CA -0.824 55.300 56.100 0.040 0.000 0.895 172 R CB 2.005 32.326 30.300 0.036 0.000 1.191 172 R HN 0.572 nan 8.270 nan 0.000 0.444 173 L N 5.303 126.572 121.223 0.078 0.000 2.281 173 L HA 0.428 4.768 4.340 0.001 0.000 0.285 173 L C -0.301 176.644 176.870 0.125 0.000 1.074 173 L CA -0.209 54.641 54.840 0.017 0.000 0.817 173 L CB 0.136 42.199 42.059 0.007 0.000 1.168 173 L HN 0.628 nan 8.230 nan 0.000 0.434 174 I N 0.874 121.413 120.570 -0.053 0.000 3.170 174 I HA 0.667 4.837 4.170 0.001 0.000 0.312 174 I C -0.335 175.686 176.117 -0.160 0.000 1.085 174 I CA -0.761 60.531 61.300 -0.014 0.000 0.999 174 I CB 1.350 39.293 38.000 -0.094 0.000 1.233 174 I HN 0.539 nan 8.210 nan 0.000 0.467 175 D N 1.517 121.867 120.400 -0.084 0.000 3.241 175 D HA -0.190 4.450 4.640 0.001 0.000 0.248 175 D C -1.026 175.129 176.300 -0.242 0.000 1.093 175 D CA 0.670 54.605 54.000 -0.107 0.000 0.940 175 D CB -0.431 40.296 40.800 -0.121 0.000 0.980 175 D HN 0.722 nan 8.370 nan 0.000 0.421 176 W N 0.486 121.718 121.300 -0.114 0.000 3.364 176 W HA 0.423 5.083 4.660 0.001 0.000 0.397 176 W C 2.102 178.501 176.519 -0.199 0.000 1.107 176 W CA 0.155 57.363 57.345 -0.228 0.000 1.892 176 W CB 0.140 29.530 29.460 -0.115 0.000 1.027 176 W HN 0.396 nan 8.180 nan 0.000 0.761 177 G N -0.128 108.660 108.800 -0.020 0.000 2.534 177 G HA2 -0.127 3.834 3.960 0.001 0.000 0.217 177 G HA3 -0.127 3.834 3.960 0.001 0.000 0.217 177 G C 1.156 176.025 174.900 -0.052 0.000 1.128 177 G CA 0.660 45.753 45.100 -0.012 0.000 0.784 177 G HN 0.154 nan 8.290 nan 0.000 0.542 178 L N 0.471 121.618 121.223 -0.127 0.000 2.664 178 L HA 0.492 4.832 4.340 0.001 0.000 0.233 178 L C 1.689 178.504 176.870 -0.092 0.000 1.113 178 L CA -0.619 54.163 54.840 -0.096 0.000 0.896 178 L CB -0.003 41.993 42.059 -0.106 0.000 1.163 178 L HN 0.151 nan 8.230 nan 0.000 0.497 179 A N -0.153 122.593 122.820 -0.124 0.000 2.483 179 A HA 0.370 4.691 4.320 0.001 0.000 0.238 179 A C 0.367 177.923 177.584 -0.046 0.000 1.070 179 A CA 0.263 52.266 52.037 -0.057 0.000 0.770 179 A CB 0.203 19.262 19.000 0.099 0.000 1.008 179 A HN 0.171 nan 8.150 nan 0.000 0.497 180 E N 0.059 120.240 120.200 -0.032 0.000 2.393 180 E HA 0.499 4.849 4.350 0.001 0.000 0.273 180 E C -1.459 175.138 176.600 -0.006 0.000 0.918 180 E CA -0.430 55.999 56.400 0.048 0.000 0.773 180 E CB 1.438 31.232 29.700 0.156 0.000 1.275 180 E HN 0.455 nan 8.360 nan 0.000 0.451 181 F N 1.169 121.244 119.950 0.209 0.000 2.399 181 F HA 0.161 4.688 4.527 0.001 0.000 0.342 181 F C 0.501 176.286 175.800 -0.025 0.000 1.106 181 F CA -0.406 57.667 58.000 0.122 0.000 1.196 181 F CB 0.321 39.431 39.000 0.182 0.000 1.163 181 F HN 0.308 nan 8.300 nan 0.000 0.547 182 Y N 2.966 123.215 120.300 -0.084 0.000 2.336 182 Y HA 0.338 4.889 4.550 0.001 0.000 0.335 182 Y C -0.880 174.798 175.900 -0.370 0.000 1.046 182 Y CA -0.680 57.282 58.100 -0.231 0.000 1.198 182 Y CB 0.007 38.144 38.460 -0.538 0.000 1.182 182 Y HN 0.542 nan 8.280 nan 0.000 0.502 183 H N 6.771 125.369 119.070 -0.786 0.000 2.658 183 H HA 0.311 4.867 4.556 0.001 0.000 0.337 183 H C -2.523 172.233 175.328 -0.953 0.000 1.009 183 H CA -2.309 53.278 56.048 -0.768 0.000 1.231 183 H CB 1.283 30.754 29.762 -0.485 0.000 1.508 183 H HN 0.520 nan 8.280 nan 0.000 0.517 184 P HA -0.036 nan 4.420 nan 0.000 0.260 184 P C 0.952 178.146 177.300 -0.177 0.000 1.185 184 P CA 1.302 64.239 63.100 -0.273 0.000 0.763 184 P CB 0.811 32.489 31.700 -0.036 0.000 0.776 185 G N 2.276 111.011 108.800 -0.109 0.000 2.279 185 G HA2 -0.243 3.718 3.960 0.001 0.000 0.223 185 G HA3 -0.243 3.718 3.960 0.001 0.000 0.223 185 G C 0.264 175.048 174.900 -0.195 0.000 1.015 185 G CA 0.012 45.045 45.100 -0.112 0.000 0.621 185 G HN 0.687 nan 8.290 nan 0.000 0.506 186 Q N 1.482 121.107 119.800 -0.292 0.000 2.361 186 Q HA 0.422 4.762 4.340 0.001 0.000 0.276 186 Q C -0.258 175.399 176.000 -0.571 0.000 1.022 186 Q CA 0.428 55.947 55.803 -0.474 0.000 0.898 186 Q CB 0.218 28.563 28.738 -0.654 0.000 1.246 186 Q HN 0.558 nan 8.270 nan 0.000 0.410 187 E N 3.125 122.988 120.200 -0.562 0.000 2.133 187 E HA 0.215 4.566 4.350 0.001 0.000 0.274 187 E C -1.313 174.964 176.600 -0.539 0.000 0.930 187 E CA -0.386 55.735 56.400 -0.466 0.000 0.770 187 E CB 0.976 30.498 29.700 -0.297 0.000 1.104 187 E HN 0.474 nan 8.360 nan 0.000 0.403 188 Y N 0.968 121.061 120.300 -0.344 0.000 2.519 188 Y HA 0.172 4.722 4.550 0.001 0.000 0.324 188 Y C 0.767 176.623 175.900 -0.074 0.000 1.214 188 Y CA -1.042 56.902 58.100 -0.261 0.000 1.260 188 Y CB 0.744 38.886 38.460 -0.528 0.000 1.311 188 Y HN 0.425 nan 8.280 nan 0.000 0.505 189 N N 0.373 119.205 118.700 0.221 0.000 2.497 189 N HA 0.039 4.779 4.740 0.001 0.000 0.268 189 N C 0.452 176.132 175.510 0.283 0.000 1.171 189 N CA -0.022 53.142 53.050 0.190 0.000 0.948 189 N CB 1.222 39.803 38.487 0.156 0.000 1.069 189 N HN 0.568 nan 8.380 nan 0.000 0.460 190 V N 1.704 121.744 119.914 0.209 0.000 3.623 190 V HA 0.240 4.361 4.120 0.001 0.000 0.271 190 V C 1.002 177.148 176.094 0.087 0.000 1.248 190 V CA 0.653 63.060 62.300 0.178 0.000 1.156 190 V CB -0.523 31.375 31.823 0.124 0.000 0.870 190 V HN 0.497 nan 8.190 nan 0.000 0.453 191 R N 0.870 121.425 120.500 0.091 0.000 4.518 191 R HA 0.354 4.694 4.340 0.001 0.000 0.243 191 R C 0.765 177.098 176.300 0.055 0.000 1.720 191 R CA 0.354 56.491 56.100 0.062 0.000 1.526 191 R CB 0.772 31.109 30.300 0.062 0.000 1.425 191 R HN 0.671 nan 8.270 nan 0.000 0.787 192 V N -2.371 117.567 119.914 0.039 0.000 3.149 192 V HA 0.412 4.533 4.120 0.001 0.000 0.217 192 V C 1.247 177.345 176.094 0.007 0.000 1.152 192 V CA 0.091 62.409 62.300 0.029 0.000 1.286 192 V CB -0.887 30.959 31.823 0.038 0.000 1.179 192 V HN 0.254 nan 8.190 nan 0.000 0.509 193 A N 0.947 123.765 122.820 -0.002 0.000 2.275 193 A HA 0.467 4.788 4.320 0.001 0.000 0.276 193 A C 0.785 178.389 177.584 0.033 0.000 1.232 193 A CA 0.533 52.581 52.037 0.018 0.000 0.814 193 A CB -0.508 18.524 19.000 0.053 0.000 1.145 193 A HN 0.627 nan 8.150 nan 0.000 0.508 194 S N -0.869 114.869 115.700 0.064 0.000 2.592 194 S HA 0.210 4.680 4.470 0.001 0.000 0.271 194 S C 1.539 176.199 174.600 0.100 0.000 1.326 194 S CA -0.353 57.891 58.200 0.074 0.000 1.024 194 S CB 0.995 64.264 63.200 0.115 0.000 0.921 194 S HN 0.684 nan 8.310 nan 0.000 0.527 195 R N 0.809 121.266 120.500 -0.072 0.000 2.094 195 R HA -0.185 4.156 4.340 0.001 0.000 0.239 195 R C 1.035 177.312 176.300 -0.038 0.000 1.137 195 R CA 1.962 57.975 56.100 -0.145 0.000 0.943 195 R CB -0.467 29.613 30.300 -0.367 0.000 0.850 195 R HN 0.743 nan 8.270 nan 0.000 0.433 196 Y N -1.085 119.290 120.300 0.125 0.000 2.639 196 Y HA -0.071 4.479 4.550 0.001 0.000 0.297 196 Y C 1.157 176.925 175.900 -0.220 0.000 1.151 196 Y CA 0.591 58.649 58.100 -0.070 0.000 1.335 196 Y CB -0.104 38.227 38.460 -0.215 0.000 0.994 196 Y HN 0.088 nan 8.280 nan 0.000 0.548 197 F N -0.957 119.141 119.950 0.247 0.000 2.706 197 F HA 0.241 4.769 4.527 0.001 0.000 0.313 197 F C 0.759 176.713 175.800 0.257 0.000 1.096 197 F CA -0.772 57.381 58.000 0.256 0.000 1.219 197 F CB 0.192 39.281 39.000 0.148 0.000 1.051 197 F HN -0.382 nan 8.300 nan 0.000 0.568 198 K N 1.610 122.168 120.400 0.264 0.000 2.447 198 K HA 0.242 4.563 4.320 0.001 0.000 0.281 198 K C 0.791 177.327 176.600 -0.107 0.000 1.031 198 K CA -0.042 56.283 56.287 0.064 0.000 1.019 198 K CB 0.352 32.852 32.500 -0.001 0.000 0.918 198 K HN 0.198 nan 8.250 nan 0.000 0.476 199 G N 3.601 112.188 108.800 -0.356 0.000 2.572 199 G HA2 0.098 4.059 3.960 0.001 0.000 0.261 199 G HA3 0.098 4.059 3.960 0.001 0.000 0.261 199 G C -1.752 172.667 174.900 -0.803 0.000 1.197 199 G CA -1.383 43.090 45.100 -1.046 0.000 0.870 199 G HN 0.370 nan 8.290 nan 0.000 0.548 200 P HA -0.153 nan 4.420 nan 0.000 0.216 200 P C 1.892 179.043 177.300 -0.248 0.000 1.150 200 P CA 1.516 64.288 63.100 -0.547 0.000 0.843 200 P CB 0.186 31.572 31.700 -0.524 0.000 0.787 201 E N 0.194 120.270 120.200 -0.208 0.000 2.209 201 E HA -0.167 4.184 4.350 0.001 0.000 0.196 201 E C 1.855 178.440 176.600 -0.025 0.000 0.993 201 E CA 1.215 57.606 56.400 -0.014 0.000 0.819 201 E CB -1.268 28.408 29.700 -0.041 0.000 0.745 201 E HN 0.300 nan 8.360 nan 0.000 0.477 202 L N 0.285 121.415 121.223 -0.156 0.000 2.095 202 L HA -0.030 4.310 4.340 0.001 0.000 0.204 202 L C 2.803 179.633 176.870 -0.068 0.000 1.080 202 L CA 0.630 55.405 54.840 -0.108 0.000 0.759 202 L CB -0.407 41.549 42.059 -0.172 0.000 0.914 202 L HN 0.056 nan 8.230 nan 0.000 0.439 203 L N -0.025 121.129 121.223 -0.116 0.000 2.141 203 L HA -0.113 4.228 4.340 0.001 0.000 0.209 203 L C 2.130 178.954 176.870 -0.077 0.000 1.094 203 L CA 0.821 55.606 54.840 -0.090 0.000 0.763 203 L CB -0.463 41.518 42.059 -0.131 0.000 0.908 203 L HN 0.261 nan 8.230 nan 0.000 0.437 204 V N -4.650 115.204 119.914 -0.101 0.000 3.514 204 V HA 0.160 4.280 4.120 0.001 0.000 0.301 204 V C 0.392 176.498 176.094 0.019 0.000 1.346 204 V CA -0.198 62.050 62.300 -0.085 0.000 1.156 204 V CB -0.381 31.353 31.823 -0.148 0.000 1.029 204 V HN 0.452 nan 8.190 nan 0.000 0.428 205 D N 0.816 121.239 120.400 0.039 0.000 2.828 205 D HA -0.280 4.360 4.640 0.001 0.000 0.241 205 D C -0.777 175.585 176.300 0.103 0.000 1.142 205 D CA 0.813 54.853 54.000 0.066 0.000 0.755 205 D CB -1.486 39.346 40.800 0.054 0.000 1.014 205 D HN 0.869 nan 8.370 nan 0.000 0.420 206 Y N 1.072 121.371 120.300 -0.002 0.000 2.402 206 Y HA 0.389 4.939 4.550 0.001 0.000 0.332 206 Y C 1.284 177.222 175.900 0.063 0.000 0.960 206 Y CA -0.466 57.626 58.100 -0.013 0.000 1.228 206 Y CB 0.985 39.396 38.460 -0.083 0.000 1.120 206 Y HN 0.063 nan 8.280 nan 0.000 0.491 207 Q N 4.137 123.737 119.800 -0.335 0.000 2.398 207 Q HA 0.041 4.382 4.340 0.001 0.000 0.204 207 Q C 0.769 176.567 176.000 -0.338 0.000 0.932 207 Q CA 0.445 56.135 55.803 -0.188 0.000 0.916 207 Q CB 0.415 29.045 28.738 -0.179 0.000 1.024 207 Q HN 0.743 nan 8.270 nan 0.000 0.504 208 M N 2.005 121.251 119.600 -0.589 0.000 3.607 208 M HA 0.121 4.602 4.480 0.001 0.000 0.206 208 M C -0.889 175.431 176.300 0.032 0.000 1.314 208 M CA -0.406 54.722 55.300 -0.285 0.000 1.526 208 M CB 0.063 32.501 32.600 -0.271 0.000 1.101 208 M HN 0.064 nan 8.290 nan 0.000 0.539 209 Y N -1.487 118.858 120.300 0.075 0.000 2.356 209 Y HA 0.765 5.315 4.550 0.001 0.000 0.341 209 Y C -0.103 175.778 175.900 -0.032 0.000 1.343 209 Y CA -0.822 57.241 58.100 -0.062 0.000 1.570 209 Y CB 0.233 38.608 38.460 -0.141 0.000 1.558 209 Y HN 0.460 nan 8.280 nan 0.000 0.557 210 D N -3.010 117.469 120.400 0.132 0.000 3.455 210 D HA 0.151 4.792 4.640 0.001 0.000 0.320 210 D C 0.264 176.391 176.300 -0.289 0.000 1.401 210 D CA -0.674 53.149 54.000 -0.295 0.000 0.982 210 D CB -0.001 40.396 40.800 -0.671 0.000 1.397 210 D HN 0.400 nan 8.370 nan 0.000 0.607 211 Y N 0.382 120.477 120.300 -0.343 0.000 2.333 211 Y HA -0.080 4.470 4.550 0.001 0.000 0.290 211 Y C 2.720 178.466 175.900 -0.257 0.000 1.144 211 Y CA 1.205 58.999 58.100 -0.509 0.000 1.228 211 Y CB -0.523 37.331 38.460 -1.010 0.000 0.985 211 Y HN 0.372 nan 8.280 nan 0.000 0.542 212 S N 0.507 116.220 115.700 0.022 0.000 2.402 212 S HA -0.269 4.202 4.470 0.001 0.000 0.233 212 S C 1.959 176.616 174.600 0.096 0.000 1.030 212 S CA 1.329 59.585 58.200 0.093 0.000 1.003 212 S CB -0.943 62.341 63.200 0.140 0.000 0.813 212 S HN 0.409 nan 8.310 nan 0.000 0.477 213 L N 2.680 123.917 121.223 0.024 0.000 2.051 213 L HA -0.174 4.166 4.340 0.001 0.000 0.214 213 L C 1.691 178.614 176.870 0.087 0.000 1.076 213 L CA 2.135 56.955 54.840 -0.033 0.000 0.758 213 L CB -1.198 40.738 42.059 -0.205 0.000 0.890 213 L HN 0.181 nan 8.230 nan 0.000 0.433 214 D N -1.237 119.242 120.400 0.132 0.000 2.178 214 D HA -0.133 4.507 4.640 0.001 0.000 0.202 214 D C 2.176 178.563 176.300 0.145 0.000 0.974 214 D CA 1.106 55.206 54.000 0.166 0.000 0.841 214 D CB -0.020 40.950 40.800 0.284 0.000 0.953 214 D HN 0.348 nan 8.370 nan 0.000 0.478 215 M N -0.767 118.929 119.600 0.161 0.000 2.319 215 M HA -0.080 4.401 4.480 0.001 0.000 0.265 215 M C 2.093 178.424 176.300 0.052 0.000 1.068 215 M CA 0.501 55.856 55.300 0.091 0.000 1.118 215 M CB -1.006 31.652 32.600 0.097 0.000 1.395 215 M HN 0.280 nan 8.290 nan 0.000 0.435 216 W N 1.774 123.050 121.300 -0.040 0.000 2.354 216 W HA -0.184 4.476 4.660 0.001 0.000 0.315 216 W C 1.986 178.498 176.519 -0.010 0.000 1.206 216 W CA 1.952 59.264 57.345 -0.055 0.000 1.290 216 W CB -0.415 29.006 29.460 -0.065 0.000 1.152 216 W HN 0.221 nan 8.180 nan 0.000 0.489 217 S N 1.509 117.348 115.700 0.232 0.000 2.353 217 S HA -0.263 4.207 4.470 0.001 0.000 0.222 217 S C 1.752 176.386 174.600 0.058 0.000 1.035 217 S CA 1.672 60.012 58.200 0.233 0.000 1.025 217 S CB -1.129 62.198 63.200 0.211 0.000 0.902 217 S HN 0.251 nan 8.310 nan 0.000 0.440 218 L N 2.144 123.345 121.223 -0.037 0.000 1.997 218 L HA -0.141 4.200 4.340 0.001 0.000 0.216 218 L C 2.402 179.119 176.870 -0.255 0.000 1.074 218 L CA 2.235 57.001 54.840 -0.123 0.000 0.763 218 L CB -1.439 40.563 42.059 -0.094 0.000 0.890 218 L HN 0.352 nan 8.230 nan 0.000 0.434 219 G N -1.459 107.123 108.800 -0.364 0.000 2.513 219 G HA2 -0.339 3.622 3.960 0.001 0.000 0.219 219 G HA3 -0.339 3.622 3.960 0.001 0.000 0.219 219 G C 1.605 176.147 174.900 -0.597 0.000 1.160 219 G CA 1.211 45.965 45.100 -0.576 0.000 0.767 219 G HN 0.579 nan 8.290 nan 0.000 0.571 220 C N 0.186 119.191 119.300 -0.492 0.000 2.422 220 C HA 0.085 4.546 4.460 0.001 0.000 0.279 220 C C 2.955 177.742 174.990 -0.339 0.000 1.305 220 C CA 0.974 59.739 59.018 -0.421 0.000 1.757 220 C CB -0.868 26.679 27.740 -0.321 0.000 1.962 220 C HN 0.470 nan 8.230 nan 0.000 0.499 221 M N -0.187 119.303 119.600 -0.183 0.000 2.081 221 M HA -0.095 4.385 4.480 0.001 0.000 0.261 221 M C 2.266 178.278 176.300 -0.480 0.000 1.075 221 M CA 1.442 56.599 55.300 -0.238 0.000 1.133 221 M CB -0.610 31.851 32.600 -0.232 0.000 1.330 221 M HN 0.309 nan 8.290 nan 0.000 0.414 222 L N 0.870 121.803 121.223 -0.483 0.000 2.051 222 L HA -0.203 4.137 4.340 0.001 0.000 0.214 222 L C 2.437 178.870 176.870 -0.729 0.000 1.076 222 L CA 2.248 56.759 54.840 -0.548 0.000 0.758 222 L CB -0.785 40.953 42.059 -0.534 0.000 0.890 222 L HN 0.249 nan 8.230 nan 0.000 0.433 223 A N -0.888 121.430 122.820 -0.837 0.000 1.858 223 A HA -0.231 4.090 4.320 0.001 0.000 0.216 223 A C 2.490 179.602 177.584 -0.787 0.000 1.190 223 A CA 2.236 53.620 52.037 -1.089 0.000 0.617 223 A CB -1.297 16.773 19.000 -1.552 0.000 0.827 223 A HN 0.665 nan 8.150 nan 0.000 0.443 224 S N -0.889 114.473 115.700 -0.565 0.000 2.447 224 S HA -0.087 4.383 4.470 0.001 0.000 0.233 224 S C 1.957 176.305 174.600 -0.420 0.000 1.006 224 S CA 1.559 59.574 58.200 -0.308 0.000 0.957 224 S CB -0.481 62.590 63.200 -0.216 0.000 0.773 224 S HN 0.492 nan 8.310 nan 0.000 0.507 225 M N 1.123 120.348 119.600 -0.625 0.000 2.193 225 M HA 0.173 4.653 4.480 0.001 0.000 0.265 225 M C 2.363 178.410 176.300 -0.421 0.000 1.071 225 M CA 1.451 56.360 55.300 -0.651 0.000 1.140 225 M CB -0.409 31.781 32.600 -0.684 0.000 1.369 225 M HN 0.542 nan 8.290 nan 0.000 0.423 226 I N -3.059 117.189 120.570 -0.538 0.000 2.584 226 I HA -0.087 4.083 4.170 0.001 0.000 0.255 226 I C 1.265 177.104 176.117 -0.464 0.000 1.145 226 I CA 1.215 62.184 61.300 -0.552 0.000 1.462 226 I CB -0.394 37.151 38.000 -0.758 0.000 1.102 226 I HN 0.018 nan 8.210 nan 0.000 0.433 227 F N 1.909 121.698 119.950 -0.269 0.000 2.797 227 F HA 0.303 4.830 4.527 0.001 0.000 0.302 227 F C 1.068 176.820 175.800 -0.080 0.000 1.130 227 F CA -0.505 57.392 58.000 -0.171 0.000 1.387 227 F CB -0.837 38.103 39.000 -0.099 0.000 1.107 227 F HN 0.120 nan 8.300 nan 0.000 0.577 228 R N 1.902 122.430 120.500 0.046 0.000 2.884 228 R HA -0.258 4.083 4.340 0.001 0.000 0.251 228 R C -0.344 176.054 176.300 0.162 0.000 0.870 228 R CA 0.569 56.730 56.100 0.101 0.000 0.647 228 R CB -1.230 29.160 30.300 0.149 0.000 1.415 228 R HN 0.376 nan 8.270 nan 0.000 0.513 229 K N 2.384 122.865 120.400 0.134 0.000 2.865 229 K HA 0.077 4.397 4.320 0.001 0.000 0.215 229 K C -1.086 175.561 176.600 0.080 0.000 1.120 229 K CA -0.512 55.854 56.287 0.131 0.000 1.037 229 K CB 0.776 33.391 32.500 0.191 0.000 1.233 229 K HN 0.413 nan 8.250 nan 0.000 0.577 230 E N 2.745 123.001 120.200 0.093 0.000 2.351 230 E HA 0.217 4.568 4.350 0.001 0.000 0.266 230 E C -2.121 174.481 176.600 0.002 0.000 1.031 230 E CA -0.080 56.380 56.400 0.100 0.000 0.911 230 E CB 0.522 30.323 29.700 0.168 0.000 0.986 230 E HN 0.513 nan 8.360 nan 0.000 0.446 231 P HA -0.198 nan 4.420 nan 0.000 0.014 231 P C -0.311 176.854 177.300 -0.224 0.000 0.730 231 P CA 0.838 63.747 63.100 -0.319 0.000 1.035 231 P CB -1.420 29.923 31.700 -0.594 0.000 1.908 232 F N 2.234 121.945 119.950 -0.399 0.000 2.206 232 F HA 0.327 4.855 4.527 0.001 0.000 0.298 232 F C 0.867 176.304 175.800 -0.605 0.000 1.090 232 F CA 1.206 58.896 58.000 -0.516 0.000 1.323 232 F CB 0.305 38.895 39.000 -0.684 0.000 1.028 232 F HN 0.298 nan 8.300 nan 0.000 0.492 233 F N 1.272 121.116 119.950 -0.177 0.000 2.291 233 F HA 0.211 4.738 4.527 0.001 0.000 0.368 233 F C 0.412 176.122 175.800 -0.150 0.000 1.085 233 F CA -0.811 57.090 58.000 -0.166 0.000 1.165 233 F CB -0.315 38.687 39.000 0.004 0.000 1.429 233 F HN -0.043 nan 8.300 nan 0.000 0.503 234 H N 2.968 121.941 119.070 -0.163 0.000 2.680 234 H HA 0.290 4.847 4.556 0.001 0.000 0.224 234 H C 0.508 175.745 175.328 -0.152 0.000 1.866 234 H CA -0.157 55.705 56.048 -0.310 0.000 1.302 234 H CB -0.084 29.466 29.762 -0.354 0.000 1.709 234 H HN 0.715 nan 8.280 nan 0.000 0.537 235 G N 0.887 109.738 108.800 0.085 0.000 2.569 235 G HA2 -0.021 3.939 3.960 0.001 0.000 0.249 235 G HA3 -0.021 3.939 3.960 0.001 0.000 0.249 235 G C 0.437 175.343 174.900 0.010 0.000 1.216 235 G CA -0.347 44.810 45.100 0.095 0.000 0.845 235 G HN 0.692 nan 8.290 nan 0.000 0.568 236 H N -0.193 118.995 119.070 0.197 0.000 2.652 236 H HA 0.171 4.728 4.556 0.001 0.000 0.274 236 H C -0.104 175.288 175.328 0.108 0.000 1.021 236 H CA 0.776 56.919 56.048 0.158 0.000 1.187 236 H CB 0.769 30.619 29.762 0.146 0.000 1.505 236 H HN 0.801 nan 8.280 nan 0.000 0.530 237 D N -2.361 118.161 120.400 0.203 0.000 2.769 237 D HA -0.020 4.620 4.640 0.001 0.000 0.309 237 D C 0.017 176.434 176.300 0.194 0.000 1.315 237 D CA -0.691 53.405 54.000 0.159 0.000 0.780 237 D CB -0.022 40.856 40.800 0.130 0.000 1.312 237 D HN -0.335 nan 8.370 nan 0.000 0.437 238 N N -0.984 117.856 118.700 0.233 0.000 2.571 238 N HA 0.012 4.753 4.740 0.001 0.000 0.189 238 N C 0.159 175.820 175.510 0.252 0.000 1.154 238 N CA 0.721 53.899 53.050 0.213 0.000 0.907 238 N CB -0.232 38.358 38.487 0.173 0.000 0.977 238 N HN 0.356 nan 8.380 nan 0.000 0.449 239 Y N -0.332 120.017 120.300 0.082 0.000 2.539 239 Y HA 0.119 4.670 4.550 0.001 0.000 0.284 239 Y C 1.943 177.970 175.900 0.211 0.000 1.134 239 Y CA -0.062 58.095 58.100 0.094 0.000 1.251 239 Y CB -0.320 38.014 38.460 -0.209 0.000 1.260 239 Y HN -0.044 nan 8.280 nan 0.000 0.528 240 D N -0.186 120.401 120.400 0.311 0.000 2.264 240 D HA -0.149 4.491 4.640 0.001 0.000 0.208 240 D C 2.011 178.428 176.300 0.195 0.000 0.966 240 D CA 0.712 54.856 54.000 0.239 0.000 0.864 240 D CB 0.200 41.136 40.800 0.227 0.000 0.933 240 D HN 0.147 nan 8.370 nan 0.000 0.499 241 Q N -0.180 119.731 119.800 0.186 0.000 2.050 241 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 241 Q C 1.847 177.888 176.000 0.069 0.000 0.980 241 Q CA 1.013 56.895 55.803 0.132 0.000 0.840 241 Q CB -0.497 28.310 28.738 0.115 0.000 0.898 241 Q HN 0.342 nan 8.270 nan 0.000 0.424 242 L N -0.565 120.711 121.223 0.087 0.000 2.201 242 L HA -0.054 4.287 4.340 0.001 0.000 0.212 242 L C 1.898 178.775 176.870 0.012 0.000 1.105 242 L CA 1.182 56.015 54.840 -0.012 0.000 0.775 242 L CB -0.362 41.627 42.059 -0.116 0.000 0.913 242 L HN 0.149 nan 8.230 nan 0.000 0.440 243 V N -0.597 119.379 119.914 0.104 0.000 2.379 243 V HA -0.158 3.963 4.120 0.001 0.000 0.245 243 V C 2.666 178.762 176.094 0.004 0.000 1.044 243 V CA 1.200 63.546 62.300 0.076 0.000 1.036 243 V CB -0.629 31.281 31.823 0.145 0.000 0.664 243 V HN 0.387 nan 8.190 nan 0.000 0.453 244 R N -0.076 120.450 120.500 0.043 0.000 2.120 244 R HA -0.024 4.317 4.340 0.001 0.000 0.234 244 R C 2.079 178.412 176.300 0.054 0.000 1.123 244 R CA 1.380 57.517 56.100 0.061 0.000 0.975 244 R CB -0.798 29.581 30.300 0.133 0.000 0.866 244 R HN 0.460 nan 8.270 nan 0.000 0.446 245 I N 0.610 121.115 120.570 -0.108 0.000 2.233 245 I HA -0.203 3.967 4.170 0.001 0.000 0.243 245 I C 2.499 178.582 176.117 -0.056 0.000 1.093 245 I CA 1.249 62.358 61.300 -0.318 0.000 1.380 245 I CB -0.414 37.349 38.000 -0.396 0.000 1.067 245 I HN 0.069 nan 8.210 nan 0.000 0.413 246 A N 0.690 123.509 122.820 -0.001 0.000 1.940 246 A HA -0.240 4.081 4.320 0.001 0.000 0.219 246 A C 2.209 179.765 177.584 -0.046 0.000 1.176 246 A CA 1.659 53.729 52.037 0.055 0.000 0.631 246 A CB -0.508 18.498 19.000 0.010 0.000 0.814 246 A HN 0.328 nan 8.150 nan 0.000 0.446 247 K N -0.777 119.495 120.400 -0.212 0.000 2.442 247 K HA 0.027 4.347 4.320 0.001 0.000 0.198 247 K C 1.302 177.881 176.600 -0.036 0.000 1.044 247 K CA 1.012 57.115 56.287 -0.306 0.000 0.948 247 K CB -0.008 32.308 32.500 -0.307 0.000 0.762 247 K HN 0.388 nan 8.250 nan 0.000 0.472 248 V N -0.088 119.861 119.914 0.058 0.000 2.911 248 V HA -0.012 4.109 4.120 0.001 0.000 0.237 248 V C 1.549 177.660 176.094 0.028 0.000 1.156 248 V CA 0.482 62.853 62.300 0.119 0.000 1.180 248 V CB 0.073 32.078 31.823 0.303 0.000 0.932 248 V HN 0.176 nan 8.190 nan 0.000 0.483 249 L N 0.739 121.992 121.223 0.050 0.000 2.554 249 L HA 0.397 4.737 4.340 0.001 0.000 0.226 249 L C 1.140 178.102 176.870 0.152 0.000 1.137 249 L CA 0.824 55.678 54.840 0.023 0.000 0.863 249 L CB -0.750 41.192 42.059 -0.196 0.000 0.985 249 L HN 0.572 nan 8.230 nan 0.000 0.451 250 G N 0.359 109.253 108.800 0.157 0.000 2.787 250 G HA2 -0.279 3.682 3.960 0.001 0.000 0.685 250 G HA3 -0.279 3.682 3.960 0.001 0.000 0.685 250 G C 0.560 175.582 174.900 0.203 0.000 1.437 250 G CA -0.065 45.144 45.100 0.182 0.000 0.872 250 G HN 0.237 nan 8.290 nan 0.000 0.566 251 T N -2.729 111.920 114.554 0.159 0.000 3.044 251 T HA 0.182 4.532 4.350 0.001 0.000 0.255 251 T C 1.769 176.513 174.700 0.074 0.000 1.073 251 T CA 1.463 63.599 62.100 0.061 0.000 1.125 251 T CB -0.011 68.970 68.868 0.188 0.000 0.908 251 T HN 0.767 nan 8.240 nan 0.000 0.480 252 E N 2.027 122.308 120.200 0.135 0.000 2.038 252 E HA -0.190 4.160 4.350 0.001 0.000 0.195 252 E C 1.783 178.435 176.600 0.087 0.000 1.000 252 E CA 1.526 58.006 56.400 0.134 0.000 0.803 252 E CB -0.343 29.416 29.700 0.099 0.000 0.750 252 E HN 0.430 nan 8.360 nan 0.000 0.448 253 D N 1.276 121.726 120.400 0.083 0.000 2.097 253 D HA -0.146 4.494 4.640 0.001 0.000 0.195 253 D C 2.074 178.280 176.300 -0.157 0.000 0.989 253 D CA 0.561 54.615 54.000 0.090 0.000 0.827 253 D CB -0.463 40.512 40.800 0.292 0.000 0.966 253 D HN 0.075 nan 8.370 nan 0.000 0.456 254 L N -0.204 120.615 121.223 -0.673 0.000 1.997 254 L HA -0.304 4.037 4.340 0.001 0.000 0.216 254 L C 2.347 178.917 176.870 -0.500 0.000 1.074 254 L CA 1.650 55.773 54.840 -1.194 0.000 0.763 254 L CB -0.262 41.057 42.059 -1.234 0.000 0.890 254 L HN 0.107 nan 8.230 nan 0.000 0.434 255 Y N 0.042 120.216 120.300 -0.209 0.000 2.263 255 Y HA -0.217 4.333 4.550 0.001 0.000 0.292 255 Y C 2.399 178.259 175.900 -0.066 0.000 1.130 255 Y CA 1.215 59.246 58.100 -0.116 0.000 1.179 255 Y CB -0.481 37.931 38.460 -0.080 0.000 0.998 255 Y HN 0.312 nan 8.280 nan 0.000 0.532 256 D N -1.292 119.172 120.400 0.107 0.000 2.144 256 D HA -0.219 4.422 4.640 0.001 0.000 0.199 256 D C 1.904 178.250 176.300 0.078 0.000 0.984 256 D CA 1.177 55.221 54.000 0.073 0.000 0.834 256 D CB -0.632 40.209 40.800 0.068 0.000 0.955 256 D HN 0.353 nan 8.370 nan 0.000 0.465 257 Y N 1.582 121.850 120.300 -0.054 0.000 2.163 257 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 257 Y C 2.028 177.944 175.900 0.027 0.000 1.136 257 Y CA 1.048 59.142 58.100 -0.010 0.000 1.147 257 Y CB -0.322 38.099 38.460 -0.065 0.000 0.987 257 Y HN -0.134 nan 8.280 nan 0.000 0.509 258 I N 0.544 121.031 120.570 -0.140 0.000 2.127 258 I HA -0.340 3.830 4.170 0.001 0.000 0.241 258 I C 2.118 178.178 176.117 -0.095 0.000 1.075 258 I CA 1.946 63.139 61.300 -0.179 0.000 1.334 258 I CB -1.278 36.693 38.000 -0.049 0.000 1.040 258 I HN 0.322 nan 8.210 nan 0.000 0.405 259 D N 0.839 121.219 120.400 -0.034 0.000 2.097 259 D HA -0.218 4.423 4.640 0.001 0.000 0.195 259 D C 2.170 178.419 176.300 -0.086 0.000 0.989 259 D CA 1.236 55.215 54.000 -0.035 0.000 0.827 259 D CB -0.070 40.722 40.800 -0.013 0.000 0.966 259 D HN 0.352 nan 8.370 nan 0.000 0.456 260 K N 0.084 120.401 120.400 -0.137 0.000 2.113 260 K HA -0.197 4.124 4.320 0.001 0.000 0.208 260 K C 1.188 177.535 176.600 -0.422 0.000 1.047 260 K CA 1.319 57.428 56.287 -0.296 0.000 0.928 260 K CB -0.056 32.212 32.500 -0.387 0.000 0.716 260 K HN 0.206 nan 8.250 nan 0.000 0.446 261 Y N 0.331 120.525 120.300 -0.176 0.000 2.507 261 Y HA 0.192 4.742 4.550 0.001 0.000 0.254 261 Y C 0.039 175.910 175.900 -0.049 0.000 1.171 261 Y CA -0.291 57.727 58.100 -0.136 0.000 1.238 261 Y CB 0.040 38.294 38.460 -0.342 0.000 1.148 261 Y HN 0.175 nan 8.280 nan 0.000 0.525 262 N N 1.572 120.292 118.700 0.033 0.000 2.705 262 N HA -0.234 4.506 4.740 0.001 0.000 0.255 262 N C -0.780 174.767 175.510 0.062 0.000 1.008 262 N CA 0.026 53.098 53.050 0.037 0.000 0.742 262 N CB -0.856 37.657 38.487 0.042 0.000 0.906 262 N HN 0.348 nan 8.380 nan 0.000 0.541 263 I N 1.300 121.889 120.570 0.032 0.000 2.371 263 I HA 0.061 4.231 4.170 0.001 0.000 0.290 263 I C 0.959 177.095 176.117 0.032 0.000 1.028 263 I CA -0.237 61.088 61.300 0.042 0.000 1.345 263 I CB 1.103 39.078 38.000 -0.042 0.000 1.407 263 I HN 0.185 nan 8.210 nan 0.000 0.501 264 E N 6.348 126.577 120.200 0.049 0.000 2.166 264 E HA 0.136 4.487 4.350 0.001 0.000 0.279 264 E C -0.979 175.659 176.600 0.064 0.000 1.095 264 E CA -0.721 55.710 56.400 0.052 0.000 0.888 264 E CB 0.800 30.530 29.700 0.050 0.000 1.041 264 E HN 0.325 nan 8.360 nan 0.000 0.414 265 L N 5.295 126.565 121.223 0.078 0.000 2.305 265 L HA 0.152 4.492 4.340 0.001 0.000 0.281 265 L C 0.007 176.992 176.870 0.193 0.000 1.085 265 L CA -0.077 54.834 54.840 0.117 0.000 0.813 265 L CB 1.191 43.314 42.059 0.106 0.000 1.157 265 L HN 0.520 nan 8.230 nan 0.000 0.436 266 D N 5.960 126.532 120.400 0.286 0.000 2.533 266 D HA -0.002 4.639 4.640 0.001 0.000 0.236 266 D C -1.520 174.911 176.300 0.218 0.000 1.137 266 D CA 0.079 54.221 54.000 0.236 0.000 0.867 266 D CB 1.753 42.670 40.800 0.195 0.000 1.170 266 D HN 0.566 nan 8.370 nan 0.000 0.474 267 P HA -0.289 nan 4.420 nan 0.000 0.217 267 P C 1.513 178.877 177.300 0.107 0.000 1.151 267 P CA 3.330 66.496 63.100 0.110 0.000 0.849 267 P CB -0.218 31.525 31.700 0.071 0.000 0.787 268 R N -1.504 119.043 120.500 0.077 0.000 2.082 268 R HA -0.124 4.217 4.340 0.001 0.000 0.234 268 R C 2.190 178.529 176.300 0.065 0.000 1.136 268 R CA 2.250 58.362 56.100 0.019 0.000 0.935 268 R CB -2.361 27.916 30.300 -0.040 0.000 0.842 268 R HN 0.501 nan 8.270 nan 0.000 0.430 269 F N 1.765 121.827 119.950 0.186 0.000 2.176 269 F HA -0.279 4.249 4.527 0.001 0.000 0.301 269 F C 3.092 178.970 175.800 0.130 0.000 1.071 269 F CA 1.847 59.931 58.000 0.139 0.000 1.289 269 F CB -0.939 38.105 39.000 0.072 0.000 1.028 269 F HN 0.565 nan 8.300 nan 0.000 0.494 270 N N 0.347 119.220 118.700 0.288 0.000 2.247 270 N HA -0.195 4.546 4.740 0.001 0.000 0.189 270 N C 1.207 176.816 175.510 0.165 0.000 1.009 270 N CA 1.843 55.018 53.050 0.207 0.000 0.872 270 N CB -1.470 37.102 38.487 0.141 0.000 0.980 270 N HN 0.561 nan 8.380 nan 0.000 0.436 271 D N -0.646 119.844 120.400 0.150 0.000 2.431 271 D HA 0.418 5.059 4.640 0.001 0.000 0.213 271 D C 1.388 177.766 176.300 0.129 0.000 1.130 271 D CA 0.608 54.676 54.000 0.114 0.000 0.834 271 D CB -0.106 40.738 40.800 0.073 0.000 0.985 271 D HN 0.630 nan 8.370 nan 0.000 0.504 272 I N -2.868 117.811 120.570 0.183 0.000 4.338 272 I HA 0.229 4.399 4.170 0.001 0.000 0.315 272 I C 2.227 178.485 176.117 0.236 0.000 1.262 272 I CA 0.170 61.586 61.300 0.193 0.000 1.298 272 I CB -0.725 37.393 38.000 0.196 0.000 1.257 272 I HN 0.080 nan 8.210 nan 0.000 0.444 273 L N 1.974 123.356 121.223 0.266 0.000 1.994 273 L HA 0.109 4.449 4.340 0.001 0.000 0.208 273 L C 1.959 179.004 176.870 0.293 0.000 1.071 273 L CA 1.893 56.886 54.840 0.256 0.000 0.745 273 L CB -1.122 41.039 42.059 0.170 0.000 0.892 273 L HN 0.563 nan 8.230 nan 0.000 0.431 274 G N -0.109 108.824 108.800 0.222 0.000 2.556 274 G HA2 -0.263 3.698 3.960 0.001 0.000 0.283 274 G HA3 -0.263 3.698 3.960 0.001 0.000 0.283 274 G C -0.180 174.767 174.900 0.078 0.000 1.177 274 G CA -0.098 45.069 45.100 0.113 0.000 0.978 274 G HN 0.247 nan 8.290 nan 0.000 0.554 275 R N 0.996 121.412 120.500 -0.141 0.000 2.621 275 R HA 0.665 5.006 4.340 0.001 0.000 0.292 275 R C -1.002 175.024 176.300 -0.457 0.000 0.969 275 R CA -0.660 55.353 56.100 -0.145 0.000 0.887 275 R CB 1.910 32.145 30.300 -0.110 0.000 1.180 275 R HN 0.768 nan 8.270 nan 0.000 0.450 276 H N 0.105 119.216 119.070 0.068 0.000 3.029 276 H HA 0.171 4.727 4.556 0.001 0.000 0.358 276 H C -0.271 175.083 175.328 0.044 0.000 1.129 276 H CA -0.476 55.602 56.048 0.051 0.000 1.230 276 H CB 2.275 32.071 29.762 0.057 0.000 1.827 276 H HN 0.730 nan 8.280 nan 0.000 0.530 277 S N 2.015 117.798 115.700 0.139 0.000 2.614 277 S HA 0.269 4.739 4.470 0.001 0.000 0.265 277 S C 0.539 175.178 174.600 0.064 0.000 1.303 277 S CA -0.896 57.349 58.200 0.074 0.000 1.000 277 S CB 1.623 64.841 63.200 0.031 0.000 0.935 277 S HN 0.601 nan 8.310 nan 0.000 0.551 278 R N 1.285 121.800 120.500 0.025 0.000 2.296 278 R HA 0.136 4.477 4.340 0.001 0.000 0.327 278 R C -0.433 175.808 176.300 -0.098 0.000 1.137 278 R CA -0.553 55.535 56.100 -0.021 0.000 1.020 278 R CB 0.093 30.386 30.300 -0.012 0.000 1.110 278 R HN 0.473 nan 8.270 nan 0.000 0.499 279 K N 3.242 123.569 120.400 -0.121 0.000 2.518 279 K HA -0.047 4.273 4.320 0.001 0.000 0.276 279 K C 0.174 176.588 176.600 -0.310 0.000 0.974 279 K CA 0.416 56.589 56.287 -0.189 0.000 0.986 279 K CB 0.396 32.788 32.500 -0.181 0.000 0.901 279 K HN 0.511 nan 8.250 nan 0.000 0.497 280 R N 1.046 121.392 120.500 -0.257 0.000 2.441 280 R HA 0.073 4.414 4.340 0.001 0.000 0.284 280 R C 0.944 177.141 176.300 -0.171 0.000 1.070 280 R CA -0.219 55.741 56.100 -0.233 0.000 1.047 280 R CB 0.380 30.625 30.300 -0.093 0.000 1.016 280 R HN 0.665 nan 8.270 nan 0.000 0.477 281 W N 1.644 123.036 121.300 0.153 0.000 2.331 281 W HA -0.231 4.429 4.660 0.001 0.000 0.291 281 W C 1.861 178.477 176.519 0.162 0.000 1.214 281 W CA 1.182 58.691 57.345 0.272 0.000 1.228 281 W CB -0.050 29.567 29.460 0.262 0.000 1.135 281 W HN 0.733 nan 8.180 nan 0.000 0.537 282 E N 1.618 121.964 120.200 0.243 0.000 2.219 282 E HA -0.291 4.060 4.350 0.001 0.000 0.198 282 E C 1.836 178.426 176.600 -0.018 0.000 0.998 282 E CA 1.593 58.066 56.400 0.123 0.000 0.818 282 E CB -0.718 29.026 29.700 0.072 0.000 0.741 282 E HN 0.488 nan 8.360 nan 0.000 0.477 283 R N 0.148 120.530 120.500 -0.196 0.000 2.323 283 R HA 0.013 4.354 4.340 0.001 0.000 0.198 283 R C 0.613 176.576 176.300 -0.562 0.000 0.988 283 R CA 0.730 56.589 56.100 -0.401 0.000 1.041 283 R CB -0.171 29.803 30.300 -0.544 0.000 0.926 283 R HN 0.155 nan 8.270 nan 0.000 0.476 284 F N 0.115 119.937 119.950 -0.212 0.000 2.678 284 F HA 0.303 4.831 4.527 0.001 0.000 0.305 284 F C 0.171 175.785 175.800 -0.310 0.000 1.090 284 F CA -0.619 57.146 58.000 -0.392 0.000 1.272 284 F CB 0.814 39.215 39.000 -0.997 0.000 1.060 284 F HN -0.217 nan 8.300 nan 0.000 0.576 285 V N 2.178 122.092 119.914 -0.000 0.000 2.567 285 V HA 0.361 4.481 4.120 0.001 0.000 0.289 285 V C 0.012 176.106 176.094 0.000 0.000 1.049 285 V CA -0.527 61.780 62.300 0.011 0.000 0.969 285 V CB 0.939 32.833 31.823 0.118 0.000 0.995 285 V HN 0.401 nan 8.190 nan 0.000 0.471 286 H N 0.775 119.922 119.070 0.127 0.000 2.883 286 H HA 0.237 4.794 4.556 0.001 0.000 0.277 286 H C 0.944 176.336 175.328 0.107 0.000 1.451 286 H CA -0.098 56.005 56.048 0.092 0.000 1.157 286 H CB 1.142 30.946 29.762 0.070 0.000 1.851 286 H HN 0.457 nan 8.280 nan 0.000 0.566 287 S N -0.117 115.781 115.700 0.330 0.000 2.419 287 S HA -0.205 4.266 4.470 0.001 0.000 0.235 287 S C 1.124 175.888 174.600 0.275 0.000 1.019 287 S CA 1.566 59.900 58.200 0.222 0.000 0.982 287 S CB -0.362 62.916 63.200 0.130 0.000 0.789 287 S HN 0.585 nan 8.310 nan 0.000 0.490 288 E N 2.700 123.164 120.200 0.441 0.000 2.107 288 E HA -0.066 4.285 4.350 0.001 0.000 0.191 288 E C 1.326 178.169 176.600 0.405 0.000 0.982 288 E CA 1.245 57.874 56.400 0.380 0.000 0.809 288 E CB -0.539 29.389 29.700 0.380 0.000 0.756 288 E HN 0.917 nan 8.360 nan 0.000 0.459 289 N N 0.551 119.410 118.700 0.265 0.000 2.184 289 N HA -0.079 4.662 4.740 0.001 0.000 0.206 289 N C 1.489 176.983 175.510 -0.026 0.000 1.151 289 N CA 0.236 53.312 53.050 0.043 0.000 0.878 289 N CB -0.282 38.162 38.487 -0.073 0.000 1.014 289 N HN 0.215 nan 8.380 nan 0.000 0.512 290 Q N 0.674 120.554 119.800 0.134 0.000 2.226 290 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 290 Q C 1.091 177.146 176.000 0.092 0.000 0.975 290 Q CA 1.410 57.274 55.803 0.102 0.000 0.866 290 Q CB -0.877 27.940 28.738 0.132 0.000 0.915 290 Q HN 0.641 nan 8.270 nan 0.000 0.440 291 H N 0.258 119.349 119.070 0.036 0.000 2.559 291 H HA 0.078 4.635 4.556 0.001 0.000 0.273 291 H C 1.391 176.733 175.328 0.022 0.000 1.000 291 H CA 0.703 56.770 56.048 0.032 0.000 1.195 291 H CB -0.072 29.714 29.762 0.040 0.000 1.368 291 H HN 0.359 nan 8.280 nan 0.000 0.592 292 L N 0.396 121.407 121.223 -0.353 0.000 2.575 292 L HA 0.201 4.541 4.340 0.001 0.000 0.228 292 L C 0.541 177.299 176.870 -0.187 0.000 1.075 292 L CA -0.140 54.529 54.840 -0.284 0.000 0.867 292 L CB 0.533 42.349 42.059 -0.405 0.000 1.097 292 L HN -0.076 nan 8.230 nan 0.000 0.485 293 V N 0.868 120.685 119.914 -0.161 0.000 2.649 293 V HA 0.420 4.541 4.120 0.001 0.000 0.292 293 V C 0.191 176.256 176.094 -0.049 0.000 1.055 293 V CA -0.209 62.013 62.300 -0.129 0.000 1.023 293 V CB 1.157 32.956 31.823 -0.040 0.000 0.992 293 V HN 0.433 nan 8.190 nan 0.000 0.480 294 S N 3.053 118.721 115.700 -0.053 0.000 2.565 294 S HA 0.470 4.940 4.470 0.001 0.000 0.269 294 S C -2.508 172.083 174.600 -0.015 0.000 1.153 294 S CA -1.182 57.014 58.200 -0.008 0.000 0.835 294 S CB 1.763 64.975 63.200 0.021 0.000 1.122 294 S HN 0.351 nan 8.310 nan 0.000 0.462 295 P HA -0.227 nan 4.420 nan 0.000 0.216 295 P C 1.488 178.797 177.300 0.015 0.000 1.154 295 P CA 1.791 64.901 63.100 0.018 0.000 0.865 295 P CB 0.035 31.749 31.700 0.023 0.000 0.789 296 E N -0.311 119.911 120.200 0.037 0.000 2.046 296 E HA -0.110 4.241 4.350 0.001 0.000 0.190 296 E C 2.103 178.673 176.600 -0.051 0.000 0.982 296 E CA 1.331 57.796 56.400 0.107 0.000 0.800 296 E CB -1.315 28.484 29.700 0.165 0.000 0.756 296 E HN 0.096 nan 8.360 nan 0.000 0.449 297 A N 2.104 124.844 122.820 -0.134 0.000 1.927 297 A HA -0.175 4.145 4.320 0.001 0.000 0.220 297 A C 2.447 179.686 177.584 -0.574 0.000 1.185 297 A CA 1.736 53.431 52.037 -0.569 0.000 0.639 297 A CB -0.849 17.925 19.000 -0.377 0.000 0.820 297 A HN 0.252 nan 8.150 nan 0.000 0.451 298 L N -1.252 119.743 121.223 -0.380 0.000 2.131 298 L HA -0.098 4.243 4.340 0.001 0.000 0.206 298 L C 2.358 179.012 176.870 -0.360 0.000 1.087 298 L CA 1.264 55.836 54.840 -0.447 0.000 0.767 298 L CB -0.527 41.417 42.059 -0.191 0.000 0.917 298 L HN 0.365 nan 8.230 nan 0.000 0.441 299 D N 0.274 120.584 120.400 -0.149 0.000 2.078 299 D HA -0.264 4.377 4.640 0.001 0.000 0.193 299 D C 2.003 178.228 176.300 -0.125 0.000 0.990 299 D CA 1.314 55.309 54.000 -0.008 0.000 0.827 299 D CB -0.099 40.816 40.800 0.192 0.000 0.975 299 D HN 0.126 nan 8.370 nan 0.000 0.451 300 F N 1.060 120.649 119.950 -0.602 0.000 2.043 300 F HA -0.219 4.308 4.527 0.001 0.000 0.297 300 F C 2.169 177.589 175.800 -0.634 0.000 1.118 300 F CA 1.560 58.997 58.000 -0.938 0.000 1.202 300 F CB -1.201 37.031 39.000 -1.280 0.000 0.965 300 F HN 0.133 nan 8.300 nan 0.000 0.482 301 L N 0.900 121.570 121.223 -0.921 0.000 2.043 301 L HA -0.256 4.085 4.340 0.001 0.000 0.212 301 L C 1.996 178.381 176.870 -0.809 0.000 1.075 301 L CA 2.636 56.840 54.840 -1.059 0.000 0.752 301 L CB -1.376 39.974 42.059 -1.182 0.000 0.891 301 L HN 0.355 nan 8.230 nan 0.000 0.432 302 D N -1.018 119.031 120.400 -0.586 0.000 2.178 302 D HA -0.182 4.459 4.640 0.001 0.000 0.201 302 D C 1.831 178.063 176.300 -0.114 0.000 0.980 302 D CA 1.087 54.986 54.000 -0.168 0.000 0.842 302 D CB 0.066 40.926 40.800 0.099 0.000 0.948 302 D HN 0.323 nan 8.370 nan 0.000 0.472 303 K N -0.202 120.084 120.400 -0.189 0.000 2.432 303 K HA 0.032 4.353 4.320 0.001 0.000 0.196 303 K C 1.931 178.434 176.600 -0.160 0.000 1.038 303 K CA 0.216 56.442 56.287 -0.102 0.000 0.986 303 K CB 0.328 32.819 32.500 -0.015 0.000 0.782 303 K HN 0.350 nan 8.250 nan 0.000 0.485 304 L N 0.342 121.361 121.223 -0.339 0.000 2.145 304 L HA 0.053 4.393 4.340 0.001 0.000 0.201 304 L C 1.176 177.914 176.870 -0.220 0.000 1.075 304 L CA 0.417 55.061 54.840 -0.326 0.000 0.773 304 L CB -0.097 41.620 42.059 -0.570 0.000 0.936 304 L HN 0.027 nan 8.230 nan 0.000 0.451 305 L N 2.451 123.500 121.223 -0.290 0.000 2.399 305 L HA 0.173 4.514 4.340 0.001 0.000 0.257 305 L C -0.400 176.497 176.870 0.045 0.000 1.236 305 L CA -0.112 54.556 54.840 -0.288 0.000 1.144 305 L CB -0.384 41.446 42.059 -0.382 0.000 1.379 305 L HN 0.152 nan 8.230 nan 0.000 0.414 306 R N 0.931 121.539 120.500 0.179 0.000 2.599 306 R HA 0.228 4.569 4.340 0.001 0.000 0.295 306 R C 0.270 176.549 176.300 -0.034 0.000 0.963 306 R CA -0.794 55.341 56.100 0.058 0.000 0.883 306 R CB 1.258 31.579 30.300 0.034 0.000 1.171 306 R HN 0.179 nan 8.270 nan 0.000 0.450 307 Y N 0.341 120.544 120.300 -0.162 0.000 2.053 307 Y HA -0.227 4.324 4.550 0.001 0.000 0.277 307 Y C 1.180 176.486 175.900 -0.990 0.000 1.159 307 Y CA 1.586 59.309 58.100 -0.627 0.000 1.125 307 Y CB -0.109 37.986 38.460 -0.609 0.000 0.969 307 Y HN 0.461 nan 8.280 nan 0.000 0.492 308 D N 0.635 120.751 120.400 -0.473 0.000 2.389 308 D HA -0.086 4.554 4.640 0.001 0.000 0.263 308 D C 1.284 177.493 176.300 -0.152 0.000 1.255 308 D CA 0.189 54.038 54.000 -0.252 0.000 0.914 308 D CB 0.101 40.929 40.800 0.046 0.000 1.116 308 D HN 0.513 nan 8.370 nan 0.000 0.502 309 H N 2.591 121.613 119.070 -0.080 0.000 2.489 309 H HA -0.094 4.463 4.556 0.001 0.000 0.293 309 H C 0.980 176.337 175.328 0.048 0.000 1.066 309 H CA 0.663 56.695 56.048 -0.026 0.000 1.305 309 H CB 0.087 29.827 29.762 -0.036 0.000 1.386 309 H HN 0.519 nan 8.280 nan 0.000 0.551 310 Q N 1.100 120.772 119.800 -0.213 0.000 2.369 310 Q HA -0.042 4.299 4.340 0.001 0.000 0.206 310 Q C 1.810 177.820 176.000 0.016 0.000 0.963 310 Q CA 1.248 57.025 55.803 -0.043 0.000 0.894 310 Q CB 0.304 29.026 28.738 -0.027 0.000 0.965 310 Q HN 0.610 nan 8.270 nan 0.000 0.475 311 S N -0.954 114.755 115.700 0.013 0.000 2.540 311 S HA 0.185 4.655 4.470 0.001 0.000 0.218 311 S C 0.430 175.055 174.600 0.041 0.000 0.977 311 S CA -0.554 57.665 58.200 0.031 0.000 0.918 311 S CB 0.363 63.582 63.200 0.031 0.000 0.806 311 S HN 0.092 nan 8.310 nan 0.000 0.496 312 R N 0.824 121.355 120.500 0.050 0.000 2.615 312 R HA 0.451 4.791 4.340 0.001 0.000 0.270 312 R C -0.143 176.193 176.300 0.059 0.000 1.081 312 R CA -0.475 55.656 56.100 0.052 0.000 1.154 312 R CB 0.369 30.715 30.300 0.077 0.000 1.063 312 R HN 0.293 nan 8.270 nan 0.000 0.519 313 L N 1.351 122.607 121.223 0.055 0.000 2.461 313 L HA 0.071 4.411 4.340 0.001 0.000 0.272 313 L C 1.047 177.977 176.870 0.101 0.000 1.197 313 L CA -0.092 54.804 54.840 0.093 0.000 0.836 313 L CB 0.415 42.557 42.059 0.139 0.000 1.105 313 L HN 0.776 nan 8.230 nan 0.000 0.477 314 T N -0.708 113.905 114.554 0.098 0.000 2.788 314 T HA 0.325 4.675 4.350 0.001 0.000 0.287 314 T C 1.144 175.922 174.700 0.130 0.000 1.007 314 T CA -0.230 61.931 62.100 0.103 0.000 1.005 314 T CB 1.426 70.319 68.868 0.042 0.000 1.012 314 T HN 0.647 nan 8.240 nan 0.000 0.530 315 A N 1.161 124.078 122.820 0.162 0.000 1.883 315 A HA -0.089 4.232 4.320 0.001 0.000 0.217 315 A C 2.419 180.030 177.584 0.046 0.000 1.186 315 A CA 1.841 53.938 52.037 0.100 0.000 0.624 315 A CB -0.940 18.097 19.000 0.061 0.000 0.822 315 A HN 0.803 nan 8.150 nan 0.000 0.444 316 R N 0.384 120.920 120.500 0.060 0.000 2.083 316 R HA -0.148 4.193 4.340 0.001 0.000 0.237 316 R C 1.877 178.210 176.300 0.055 0.000 1.137 316 R CA 2.267 58.387 56.100 0.034 0.000 0.951 316 R CB -0.863 29.465 30.300 0.046 0.000 0.851 316 R HN 0.713 nan 8.270 nan 0.000 0.434 317 E N -0.560 119.689 120.200 0.082 0.000 2.058 317 E HA -0.185 4.166 4.350 0.001 0.000 0.194 317 E C 1.918 178.636 176.600 0.196 0.000 0.997 317 E CA 1.533 58.006 56.400 0.121 0.000 0.801 317 E CB -0.274 29.497 29.700 0.118 0.000 0.746 317 E HN 0.478 nan 8.360 nan 0.000 0.450 318 A N 0.944 123.902 122.820 0.230 0.000 1.908 318 A HA -0.219 4.101 4.320 0.001 0.000 0.218 318 A C 2.125 179.862 177.584 0.254 0.000 1.181 318 A CA 1.619 53.887 52.037 0.384 0.000 0.627 318 A CB -0.532 18.747 19.000 0.465 0.000 0.818 318 A HN 0.183 nan 8.150 nan 0.000 0.445 319 M N -0.935 118.682 119.600 0.029 0.000 2.460 319 M HA -0.098 4.383 4.480 0.001 0.000 0.263 319 M C 1.013 177.442 176.300 0.215 0.000 1.071 319 M CA 1.134 56.370 55.300 -0.106 0.000 1.096 319 M CB -0.154 32.270 32.600 -0.292 0.000 1.408 319 M HN 0.415 nan 8.290 nan 0.000 0.463 320 E N -1.019 119.315 120.200 0.223 0.000 2.501 320 E HA 0.055 4.405 4.350 0.001 0.000 0.200 320 E C 0.152 176.895 176.600 0.237 0.000 1.016 320 E CA -0.180 56.349 56.400 0.215 0.000 0.921 320 E CB 0.301 30.084 29.700 0.139 0.000 1.034 320 E HN 0.300 nan 8.360 nan 0.000 0.468 321 H N 0.635 119.837 119.070 0.219 0.000 2.562 321 H HA 0.077 4.634 4.556 0.001 0.000 0.352 321 H C -1.759 173.617 175.328 0.081 0.000 1.125 321 H CA -1.926 54.192 56.048 0.117 0.000 1.379 321 H CB 1.483 31.258 29.762 0.021 0.000 1.464 321 H HN -0.140 nan 8.280 nan 0.000 0.563 322 P HA -0.214 nan 4.420 nan 0.000 0.217 322 P C 1.139 178.480 177.300 0.069 0.000 1.148 322 P CA 1.201 64.246 63.100 -0.092 0.000 0.834 322 P CB -0.243 31.277 31.700 -0.300 0.000 0.783 323 Y N -0.873 119.428 120.300 0.002 0.000 2.298 323 Y HA -0.188 4.362 4.550 0.001 0.000 0.287 323 Y C 1.457 176.992 175.900 -0.608 0.000 1.164 323 Y CA 1.480 59.304 58.100 -0.461 0.000 1.229 323 Y CB -0.720 37.138 38.460 -1.003 0.000 0.977 323 Y HN -0.093 nan 8.280 nan 0.000 0.538 324 F N -3.341 116.557 119.950 -0.086 0.000 2.704 324 F HA 0.091 4.618 4.527 0.001 0.000 0.304 324 F C 1.735 177.455 175.800 -0.133 0.000 1.094 324 F CA -0.593 57.283 58.000 -0.207 0.000 1.275 324 F CB -1.058 37.880 39.000 -0.104 0.000 1.073 324 F HN -0.091 nan 8.300 nan 0.000 0.586 325 Y N 1.874 122.151 120.300 -0.038 0.000 2.038 325 Y HA -0.435 4.116 4.550 0.001 0.000 0.266 325 Y C 2.573 178.434 175.900 -0.065 0.000 1.220 325 Y CA 2.506 60.578 58.100 -0.046 0.000 1.107 325 Y CB -1.039 37.393 38.460 -0.047 0.000 0.932 325 Y HN 0.038 nan 8.280 nan 0.000 0.500 326 T N -0.655 113.919 114.554 0.034 0.000 2.652 326 T HA -0.209 4.142 4.350 0.001 0.000 0.267 326 T C 2.135 176.817 174.700 -0.031 0.000 1.039 326 T CA 1.847 63.950 62.100 0.004 0.000 1.153 326 T CB -1.009 67.911 68.868 0.086 0.000 0.863 326 T HN 0.197 nan 8.240 nan 0.000 0.428 327 V N 1.742 121.585 119.914 -0.118 0.000 2.233 327 V HA -0.169 3.952 4.120 0.001 0.000 0.247 327 V C 2.778 178.718 176.094 -0.258 0.000 1.050 327 V CA 1.952 64.139 62.300 -0.187 0.000 1.010 327 V CB -0.944 30.675 31.823 -0.339 0.000 0.637 327 V HN 0.490 nan 8.190 nan 0.000 0.444 328 V N 0.995 120.675 119.914 -0.390 0.000 2.546 328 V HA -0.152 3.969 4.120 0.001 0.000 0.254 328 V C 1.664 177.631 176.094 -0.211 0.000 1.076 328 V CA 2.209 64.285 62.300 -0.374 0.000 1.087 328 V CB -1.249 30.395 31.823 -0.298 0.000 0.674 328 V HN 0.576 nan 8.190 nan 0.000 0.470 329 K N 0.426 120.711 120.400 -0.192 0.000 2.054 329 K HA 0.537 4.858 4.320 0.001 0.000 0.242 329 K C -0.126 176.425 176.600 -0.082 0.000 1.157 329 K CA 0.797 56.995 56.287 -0.148 0.000 1.079 329 K CB -1.547 30.848 32.500 -0.175 0.000 1.331 329 K HN 1.085 nan 8.250 nan 0.000 0.317 330 D N 0.000 120.359 120.400 -0.068 0.000 6.856 330 D HA 0.000 4.641 4.640 0.001 0.000 0.175 330 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 330 D CB 0.000 40.803 40.800 0.004 0.000 0.688 330 D HN 0.000 nan 8.370 nan 0.000 0.683