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 2x8j_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRKFRLIPYK QVDKVSALSE VPMGVEIVEA PAVWRASAKG AGQIIGVIDT DATA SEQUENCE GCQVDHPDLA ERIIGGVNLT TDYGGDETNF SDNNGHGTHV AGTVAAAETG DATA SEQUENCE SGVVGVAPKA DLFIIKALSG DGSGEMGWIA KAIRYAVDWR GPKGEQMRII DATA SEQUENCE TMSLGGPTDS EELHDAVKYA VSNNVSVVXA AGNXXXXXXX XNEFAYPAAY DATA SEQUENCE NEVIAVGAVD FDLRLSDXXX XTEEIDIVAP GVGIKSTYLD SGYAELSGTA DATA SEQUENCE MAAPHVAGAL ALIINLAEDA FKRSLSETEI YAQLVRRATP IGFTAQAEGN DATA SEQUENCE GFLTLDLVER ITGQFT 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 R N 0.617 121.097 120.500 -0.034 0.000 2.652 2 R HA 0.336 4.676 4.340 -0.001 0.000 0.271 2 R C 1.017 177.290 176.300 -0.045 0.000 1.129 2 R CA -0.376 55.682 56.100 -0.070 0.000 1.200 2 R CB 0.533 30.739 30.300 -0.156 0.000 1.146 2 R HN 0.505 nan 8.270 nan 0.000 0.581 3 K N 0.106 120.487 120.400 -0.031 0.000 2.103 3 K HA 0.034 4.353 4.320 -0.001 0.000 0.204 3 K C -0.081 176.416 176.600 -0.172 0.000 1.052 3 K CA 1.072 57.308 56.287 -0.085 0.000 0.945 3 K CB 0.149 32.624 32.500 -0.042 0.000 0.722 3 K HN 0.221 nan 8.250 nan 0.000 0.443 4 F N 1.635 121.551 119.950 -0.056 0.000 2.420 4 F HA 0.279 4.806 4.527 -0.001 0.000 0.342 4 F C 0.517 176.349 175.800 0.052 0.000 1.113 4 F CA -0.592 57.414 58.000 0.011 0.000 1.059 4 F CB 1.124 40.136 39.000 0.020 0.000 1.128 4 F HN -0.035 nan 8.300 nan 0.000 0.475 5 R N 2.094 122.731 120.500 0.229 0.000 2.733 5 R HA 0.524 4.864 4.340 -0.001 0.000 0.272 5 R C -1.998 174.432 176.300 0.217 0.000 1.029 5 R CA -1.169 55.058 56.100 0.211 0.000 0.888 5 R CB 0.750 31.153 30.300 0.171 0.000 1.251 5 R HN 0.302 nan 8.270 nan 0.000 0.464 6 L N 1.968 123.256 121.223 0.108 0.000 2.525 6 L HA 0.167 4.507 4.340 -0.001 0.000 0.278 6 L C 0.502 177.302 176.870 -0.117 0.000 1.218 6 L CA 0.072 54.901 54.840 -0.018 0.000 0.878 6 L CB -0.257 41.758 42.059 -0.075 0.000 1.127 6 L HN 0.525 nan 8.230 nan 0.000 0.492 7 I N 5.868 126.290 120.570 -0.247 0.000 2.618 7 I HA 0.062 4.232 4.170 -0.001 0.000 0.284 7 I C -1.716 174.202 176.117 -0.331 0.000 1.146 7 I CA -1.462 59.485 61.300 -0.588 0.000 1.425 7 I CB 0.385 38.131 38.000 -0.424 0.000 1.383 7 I HN 0.491 nan 8.210 nan 0.000 0.562 8 P HA 0.076 nan 4.420 nan 0.000 0.267 8 P C -1.389 175.864 177.300 -0.078 0.000 1.200 8 P CA 0.335 63.293 63.100 -0.235 0.000 0.772 8 P CB 0.320 31.893 31.700 -0.211 0.000 0.855 9 Y N -0.879 119.350 120.300 -0.118 0.000 2.689 9 Y HA 0.689 5.239 4.550 -0.001 0.000 0.333 9 Y C -0.740 175.124 175.900 -0.060 0.000 1.190 9 Y CA -1.624 56.426 58.100 -0.083 0.000 1.063 9 Y CB 1.349 39.771 38.460 -0.063 0.000 1.294 9 Y HN 0.206 nan 8.280 nan 0.000 0.466 10 K N 1.364 121.823 120.400 0.099 0.000 2.221 10 K HA 0.354 4.673 4.320 -0.001 0.000 0.258 10 K C -1.125 175.529 176.600 0.089 0.000 0.944 10 K CA -0.665 55.636 56.287 0.024 0.000 0.823 10 K CB 1.677 34.181 32.500 0.006 0.000 1.113 10 K HN 0.810 nan 8.250 nan 0.000 0.431 11 Q N 3.555 123.374 119.800 0.031 0.000 2.337 11 Q HA 0.117 4.456 4.340 -0.001 0.000 0.255 11 Q C 0.426 176.423 176.000 -0.006 0.000 0.997 11 Q CA -0.185 55.623 55.803 0.010 0.000 0.925 11 Q CB 1.727 30.459 28.738 -0.010 0.000 1.212 11 Q HN 0.646 nan 8.270 nan 0.000 0.436 12 V N 2.183 122.094 119.914 -0.005 0.000 2.725 12 V HA -0.011 4.109 4.120 -0.001 0.000 0.247 12 V C 0.447 176.543 176.094 0.002 0.000 1.058 12 V CA 1.045 63.348 62.300 0.005 0.000 1.080 12 V CB 0.078 31.914 31.823 0.022 0.000 0.713 12 V HN 0.728 nan 8.190 nan 0.000 0.465 13 D N -1.561 118.832 120.400 -0.012 0.000 2.720 13 D HA 0.378 5.017 4.640 -0.001 0.000 0.239 13 D C -1.315 174.969 176.300 -0.026 0.000 1.218 13 D CA -0.574 53.425 54.000 -0.001 0.000 0.748 13 D CB 1.481 42.295 40.800 0.022 0.000 1.387 13 D HN 0.057 nan 8.370 nan 0.000 0.438 14 K N 0.895 121.295 120.400 -0.001 0.000 2.427 14 K HA 0.755 5.075 4.320 -0.001 0.000 0.252 14 K C -1.204 175.441 176.600 0.076 0.000 0.931 14 K CA -0.951 55.346 56.287 0.017 0.000 0.793 14 K CB 2.443 34.957 32.500 0.022 0.000 1.211 14 K HN 0.324 nan 8.250 nan 0.000 0.426 15 V N -1.310 118.683 119.914 0.132 0.000 2.971 15 V HA 0.412 4.532 4.120 -0.001 0.000 0.309 15 V C 0.522 176.754 176.094 0.230 0.000 1.130 15 V CA -0.763 61.626 62.300 0.148 0.000 0.964 15 V CB 1.788 33.684 31.823 0.122 0.000 1.029 15 V HN 0.839 nan 8.190 nan 0.000 0.427 16 S N 0.726 116.540 115.700 0.189 0.000 2.528 16 S HA 0.608 5.078 4.470 -0.001 0.000 0.219 16 S C 0.690 175.472 174.600 0.304 0.000 0.985 16 S CA 0.415 58.741 58.200 0.210 0.000 0.914 16 S CB 0.167 63.439 63.200 0.119 0.000 0.776 16 S HN 1.966 nan 8.310 nan 0.000 0.526 17 A N 0.830 123.792 122.820 0.238 0.000 2.422 17 A HA 0.818 5.138 4.320 -0.001 0.000 0.302 17 A C -1.018 176.515 177.584 -0.086 0.000 1.041 17 A CA -0.701 51.412 52.037 0.126 0.000 0.708 17 A CB 1.250 20.291 19.000 0.068 0.000 1.257 17 A HN 0.366 nan 8.150 nan 0.000 0.414 18 L N 0.644 121.646 121.223 -0.367 0.000 2.469 18 L HA 0.760 5.099 4.340 -0.001 0.000 0.256 18 L C -0.166 176.533 176.870 -0.285 0.000 1.006 18 L CA -0.617 53.992 54.840 -0.384 0.000 0.832 18 L CB 2.625 44.314 42.059 -0.616 0.000 1.421 18 L HN 0.670 nan 8.230 nan 0.000 0.410 19 S N 1.523 117.121 115.700 -0.170 0.000 2.356 19 S HA 0.433 4.902 4.470 -0.001 0.000 0.171 19 S C -1.372 173.187 174.600 -0.069 0.000 1.399 19 S CA -0.501 57.637 58.200 -0.103 0.000 1.225 19 S CB 0.204 63.370 63.200 -0.056 0.000 1.271 19 S HN 0.691 nan 8.310 nan 0.000 0.427 20 E N 0.812 120.972 120.200 -0.067 0.000 2.407 20 E HA 0.477 4.826 4.350 -0.001 0.000 0.279 20 E C -1.510 175.090 176.600 0.000 0.000 1.012 20 E CA -1.210 55.171 56.400 -0.031 0.000 0.800 20 E CB 1.023 30.697 29.700 -0.043 0.000 1.276 20 E HN 0.142 nan 8.360 nan 0.000 0.452 21 V N 2.345 122.276 119.914 0.029 0.000 2.405 21 V HA 0.235 4.355 4.120 -0.001 0.000 0.264 21 V C -2.074 174.040 176.094 0.033 0.000 1.048 21 V CA -1.328 61.014 62.300 0.070 0.000 0.966 21 V CB 0.151 32.034 31.823 0.100 0.000 1.015 21 V HN 0.605 nan 8.190 nan 0.000 0.477 22 P HA 0.053 nan 4.420 nan 0.000 0.268 22 P C 0.834 178.149 177.300 0.024 0.000 1.208 22 P CA -0.170 62.957 63.100 0.045 0.000 0.777 22 P CB 0.524 32.284 31.700 0.099 0.000 0.875 23 M N 2.793 122.344 119.600 -0.081 0.000 2.149 23 M HA -0.097 4.382 4.480 -0.001 0.000 0.261 23 M C 1.896 178.164 176.300 -0.055 0.000 1.064 23 M CA 2.468 57.602 55.300 -0.277 0.000 1.102 23 M CB -1.324 30.717 32.600 -0.930 0.000 1.369 23 M HN 0.498 nan 8.290 nan 0.000 0.408 24 G N -1.156 107.803 108.800 0.265 0.000 2.418 24 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.217 24 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.217 24 G C 1.397 176.473 174.900 0.294 0.000 1.158 24 G CA 1.139 46.498 45.100 0.432 0.000 0.771 24 G HN 0.411 nan 8.290 nan 0.000 0.545 25 V N 0.726 120.802 119.914 0.271 0.000 2.358 25 V HA -0.159 3.961 4.120 -0.001 0.000 0.246 25 V C 2.668 178.788 176.094 0.042 0.000 1.047 25 V CA 2.165 64.577 62.300 0.187 0.000 1.035 25 V CB -0.499 31.433 31.823 0.181 0.000 0.658 25 V HN 0.472 nan 8.190 nan 0.000 0.452 26 E N -0.216 119.987 120.200 0.005 0.000 2.077 26 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 26 E C 2.180 178.766 176.600 -0.023 0.000 0.989 26 E CA 1.572 57.934 56.400 -0.064 0.000 0.800 26 E CB -0.181 29.475 29.700 -0.075 0.000 0.746 26 E HN 0.580 nan 8.360 nan 0.000 0.452 27 I N 1.094 121.697 120.570 0.056 0.000 2.394 27 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 27 I C 2.151 178.396 176.117 0.212 0.000 1.136 27 I CA 0.742 62.129 61.300 0.145 0.000 1.425 27 I CB 0.221 38.372 38.000 0.252 0.000 1.079 27 I HN 0.005 nan 8.210 nan 0.000 0.425 28 V N -1.463 118.524 119.914 0.120 0.000 3.510 28 V HA 0.061 4.180 4.120 -0.001 0.000 0.270 28 V C 0.742 176.811 176.094 -0.041 0.000 1.201 28 V CA 0.736 63.023 62.300 -0.021 0.000 1.166 28 V CB -1.129 30.623 31.823 -0.119 0.000 0.825 28 V HN 0.669 nan 8.190 nan 0.000 0.484 29 E N -1.007 119.164 120.200 -0.049 0.000 2.957 29 E HA -0.280 4.070 4.350 -0.001 0.000 0.287 29 E C 1.323 177.802 176.600 -0.202 0.000 0.976 29 E CA 0.529 56.864 56.400 -0.109 0.000 0.907 29 E CB -1.928 27.733 29.700 -0.065 0.000 1.456 29 E HN 0.847 nan 8.360 nan 0.000 0.421 30 A N 0.327 122.995 122.820 -0.253 0.000 1.902 30 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 30 A C -0.370 176.614 177.584 -1.001 0.000 1.181 30 A CA 1.632 53.437 52.037 -0.386 0.000 0.623 30 A CB -0.786 18.125 19.000 -0.148 0.000 0.818 30 A HN 0.217 nan 8.150 nan 0.000 0.443 31 P HA -0.043 nan 4.420 nan 0.000 0.221 31 P C 1.532 178.508 177.300 -0.539 0.000 1.150 31 P CA 1.568 63.835 63.100 -1.388 0.000 0.800 31 P CB -0.076 31.068 31.700 -0.928 0.000 0.787 32 A N -0.283 122.329 122.820 -0.346 0.000 2.015 32 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 32 A C 1.924 179.457 177.584 -0.086 0.000 1.163 32 A CA 1.930 53.871 52.037 -0.159 0.000 0.646 32 A CB -1.333 17.596 19.000 -0.119 0.000 0.806 32 A HN 0.240 nan 8.150 nan 0.000 0.448 33 V N -6.291 113.569 119.914 -0.091 0.000 3.578 33 V HA 0.131 4.251 4.120 -0.001 0.000 0.290 33 V C 1.617 177.799 176.094 0.147 0.000 1.376 33 V CA -0.308 62.004 62.300 0.019 0.000 1.083 33 V CB -0.910 30.925 31.823 0.019 0.000 0.911 33 V HN 0.526 nan 8.190 nan 0.000 0.433 34 W N 1.946 123.252 121.300 0.010 0.000 2.338 34 W HA -0.038 4.621 4.660 -0.001 0.000 0.304 34 W C 2.739 179.264 176.519 0.009 0.000 1.212 34 W CA 1.934 59.285 57.345 0.010 0.000 1.264 34 W CB -0.581 28.885 29.460 0.009 0.000 1.142 34 W HN 0.311 nan 8.180 nan 0.000 0.512 35 R N 0.405 121.045 120.500 0.233 0.000 2.073 35 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 35 R C 2.242 178.599 176.300 0.094 0.000 1.134 35 R CA 2.051 58.229 56.100 0.131 0.000 0.952 35 R CB -0.678 29.680 30.300 0.097 0.000 0.850 35 R HN -0.000 nan 8.270 nan 0.000 0.433 36 A N 0.336 123.208 122.820 0.086 0.000 2.019 36 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 36 A C 1.944 179.569 177.584 0.069 0.000 1.164 36 A CA 1.685 53.760 52.037 0.064 0.000 0.644 36 A CB -0.318 18.711 19.000 0.048 0.000 0.805 36 A HN 0.582 nan 8.150 nan 0.000 0.449 37 S N -1.807 113.951 115.700 0.097 0.000 2.575 37 S HA 0.458 4.927 4.470 -0.001 0.000 0.215 37 S C 1.064 175.708 174.600 0.074 0.000 0.966 37 S CA 0.903 59.159 58.200 0.094 0.000 0.911 37 S CB -0.274 63.003 63.200 0.129 0.000 0.780 37 S HN 1.870 nan 8.310 nan 0.000 0.514 38 A N 1.880 124.737 122.820 0.062 0.000 2.771 38 A HA -0.278 4.041 4.320 -0.001 0.000 0.294 38 A C 1.015 178.593 177.584 -0.011 0.000 1.500 38 A CA 1.295 53.348 52.037 0.027 0.000 0.829 38 A CB -2.569 16.442 19.000 0.019 0.000 0.998 38 A HN 0.722 nan 8.150 nan 0.000 0.526 39 K N -3.837 116.562 120.400 -0.001 0.000 3.209 39 K HA -0.201 4.118 4.320 -0.001 0.000 0.289 39 K C 1.242 177.802 176.600 -0.067 0.000 1.191 39 K CA 1.239 57.445 56.287 -0.135 0.000 0.851 39 K CB -2.131 30.141 32.500 -0.380 0.000 1.242 39 K HN 2.427 nan 8.250 nan 0.000 0.480 40 G N -0.930 107.875 108.800 0.009 0.000 2.143 40 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.249 40 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.249 40 G C 0.269 175.171 174.900 0.004 0.000 0.981 40 G CA 0.358 45.469 45.100 0.018 0.000 0.665 40 G HN 0.942 nan 8.290 nan 0.000 0.528 41 A N -0.438 122.377 122.820 -0.008 0.000 2.565 41 A HA 0.592 4.911 4.320 -0.001 0.000 0.237 41 A C 2.133 179.726 177.584 0.016 0.000 1.053 41 A CA 2.152 54.188 52.037 -0.003 0.000 0.755 41 A CB -0.105 18.889 19.000 -0.009 0.000 0.980 41 A HN 2.427 nan 8.150 nan 0.000 0.506 42 G N 0.578 109.392 108.800 0.023 0.000 2.199 42 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.254 42 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.254 42 G C 0.155 175.080 174.900 0.042 0.000 0.982 42 G CA 0.548 45.667 45.100 0.033 0.000 0.632 42 G HN 0.901 nan 8.290 nan 0.000 0.529 43 Q N -0.342 119.481 119.800 0.038 0.000 2.297 43 Q HA 0.801 5.141 4.340 -0.001 0.000 0.268 43 Q C -0.024 176.003 176.000 0.044 0.000 1.045 43 Q CA -0.447 55.382 55.803 0.043 0.000 0.861 43 Q CB 2.112 30.873 28.738 0.038 0.000 1.344 43 Q HN 0.479 nan 8.270 nan 0.000 0.452 44 I N 1.820 122.419 120.570 0.049 0.000 2.533 44 I HA 0.381 4.551 4.170 -0.001 0.000 0.290 44 I C -0.798 175.333 176.117 0.023 0.000 1.056 44 I CA -0.808 60.516 61.300 0.039 0.000 1.057 44 I CB 1.810 39.846 38.000 0.060 0.000 1.240 44 I HN 0.383 nan 8.210 nan 0.000 0.423 45 I N 4.727 125.304 120.570 0.012 0.000 2.339 45 I HA 0.408 4.578 4.170 -0.001 0.000 0.290 45 I C 0.728 176.851 176.117 0.011 0.000 0.994 45 I CA -0.022 61.285 61.300 0.013 0.000 1.191 45 I CB 1.676 39.681 38.000 0.008 0.000 1.343 45 I HN 0.614 nan 8.210 nan 0.000 0.458 46 G N 6.141 114.954 108.800 0.021 0.000 2.356 46 G HA2 0.460 4.419 3.960 -0.001 0.000 0.300 46 G HA3 0.460 4.419 3.960 -0.001 0.000 0.300 46 G C -0.388 174.534 174.900 0.036 0.000 1.107 46 G CA -0.292 44.837 45.100 0.047 0.000 0.960 46 G HN 0.382 nan 8.290 nan 0.000 0.418 47 V N 5.166 125.084 119.914 0.007 0.000 2.353 47 V HA 0.220 4.340 4.120 -0.001 0.000 0.264 47 V C 0.371 176.475 176.094 0.015 0.000 1.049 47 V CA -0.356 61.946 62.300 0.004 0.000 0.896 47 V CB 0.687 32.493 31.823 -0.028 0.000 1.025 47 V HN 0.586 nan 8.190 nan 0.000 0.475 48 I N 5.442 126.044 120.570 0.053 0.000 2.307 48 I HA 0.472 4.641 4.170 -0.001 0.000 0.287 48 I C 0.166 176.342 176.117 0.098 0.000 1.054 48 I CA 0.427 61.769 61.300 0.069 0.000 1.218 48 I CB 0.520 38.573 38.000 0.089 0.000 1.398 48 I HN 0.689 nan 8.210 nan 0.000 0.475 49 D N 2.362 122.820 120.400 0.096 0.000 3.734 49 D HA 0.051 4.690 4.640 -0.001 0.000 0.350 49 D C 0.582 176.958 176.300 0.128 0.000 1.511 49 D CA -0.024 54.061 54.000 0.141 0.000 0.956 49 D CB 1.379 42.278 40.800 0.164 0.000 1.470 49 D HN 0.375 nan 8.370 nan 0.000 0.598 50 T N -1.003 113.640 114.554 0.150 0.000 3.129 50 T HA 0.501 4.851 4.350 -0.001 0.000 0.251 50 T C 0.986 175.749 174.700 0.105 0.000 1.117 50 T CA 1.103 63.279 62.100 0.127 0.000 1.034 50 T CB 0.101 69.058 68.868 0.150 0.000 0.968 50 T HN 0.863 nan 8.240 nan 0.000 0.526 51 G N -0.526 108.330 108.800 0.093 0.000 2.483 51 G HA2 0.098 4.058 3.960 -0.001 0.000 0.521 51 G HA3 0.098 4.058 3.960 -0.001 0.000 0.521 51 G C -0.780 174.165 174.900 0.075 0.000 1.278 51 G CA -0.640 44.526 45.100 0.110 0.000 0.965 51 G HN 0.932 nan 8.290 nan 0.000 0.504 52 C N -0.590 118.761 119.300 0.085 0.000 3.082 52 C HA 0.712 5.171 4.460 -0.001 0.000 0.324 52 C C 0.226 175.224 174.990 0.014 0.000 1.210 52 C CA -0.287 58.750 59.018 0.032 0.000 1.366 52 C CB 1.484 29.241 27.740 0.027 0.000 1.756 52 C HN 1.060 nan 8.230 nan 0.000 0.485 53 Q N 3.034 122.826 119.800 -0.014 0.000 2.276 53 Q HA 0.165 4.504 4.340 -0.001 0.000 0.267 53 Q C 0.580 176.584 176.000 0.007 0.000 1.135 53 Q CA 0.130 55.923 55.803 -0.016 0.000 0.910 53 Q CB 0.917 29.660 28.738 0.007 0.000 1.271 53 Q HN 0.777 nan 8.270 nan 0.000 0.417 54 V N 3.353 123.250 119.914 -0.029 0.000 2.626 54 V HA -0.187 3.932 4.120 -0.001 0.000 0.252 54 V C 1.249 177.343 176.094 -0.001 0.000 1.067 54 V CA 2.005 64.301 62.300 -0.007 0.000 1.081 54 V CB -0.359 31.431 31.823 -0.055 0.000 0.686 54 V HN 0.829 nan 8.190 nan 0.000 0.468 55 D N -1.857 118.531 120.400 -0.021 0.000 2.388 55 D HA -0.034 4.606 4.640 -0.001 0.000 0.221 55 D C 0.761 177.052 176.300 -0.015 0.000 1.133 55 D CA -0.439 53.548 54.000 -0.022 0.000 0.831 55 D CB -0.695 40.073 40.800 -0.054 0.000 0.962 55 D HN 0.422 nan 8.370 nan 0.000 0.502 56 H N 1.711 120.744 119.070 -0.062 0.000 3.034 56 H HA 0.034 4.589 4.556 -0.001 0.000 0.324 56 H C -1.501 173.801 175.328 -0.043 0.000 1.015 56 H CA -0.858 55.148 56.048 -0.070 0.000 1.429 56 H CB 1.491 31.198 29.762 -0.091 0.000 1.429 56 H HN -0.122 nan 8.280 nan 0.000 0.585 57 P HA -0.133 nan 4.420 nan 0.000 0.216 57 P C 0.815 178.222 177.300 0.179 0.000 1.150 57 P CA 1.253 64.381 63.100 0.047 0.000 0.843 57 P CB 0.381 32.069 31.700 -0.020 0.000 0.787 58 D N -1.754 118.879 120.400 0.388 0.000 2.355 58 D HA 0.060 4.700 4.640 -0.001 0.000 0.218 58 D C 1.624 177.972 176.300 0.079 0.000 1.004 58 D CA 0.743 54.863 54.000 0.200 0.000 0.880 58 D CB 0.169 41.075 40.800 0.177 0.000 0.911 58 D HN 0.254 nan 8.370 nan 0.000 0.528 59 L N -0.629 120.649 121.223 0.092 0.000 2.766 59 L HA 0.280 4.619 4.340 -0.001 0.000 0.241 59 L C 2.323 179.208 176.870 0.025 0.000 1.080 59 L CA 0.195 55.045 54.840 0.017 0.000 0.909 59 L CB -0.140 41.902 42.059 -0.029 0.000 1.277 59 L HN -0.177 nan 8.230 nan 0.000 0.510 60 A N 1.827 124.675 122.820 0.046 0.000 1.903 60 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 60 A C 2.118 179.713 177.584 0.019 0.000 1.191 60 A CA 2.399 54.453 52.037 0.029 0.000 0.638 60 A CB -0.587 18.426 19.000 0.022 0.000 0.823 60 A HN 0.653 nan 8.150 nan 0.000 0.451 61 E N -1.346 118.863 120.200 0.016 0.000 2.347 61 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 61 E C 1.516 178.119 176.600 0.005 0.000 1.008 61 E CA 0.507 56.913 56.400 0.010 0.000 0.852 61 E CB -0.128 29.575 29.700 0.004 0.000 0.783 61 E HN 0.480 nan 8.360 nan 0.000 0.505 62 R N 0.633 121.132 120.500 -0.002 0.000 2.280 62 R HA 0.282 4.622 4.340 -0.001 0.000 0.195 62 R C 0.638 176.934 176.300 -0.008 0.000 0.935 62 R CA 0.049 56.143 56.100 -0.010 0.000 1.033 62 R CB 0.149 30.433 30.300 -0.026 0.000 0.964 62 R HN 0.234 nan 8.270 nan 0.000 0.489 63 I N 2.704 123.272 120.570 -0.003 0.000 2.396 63 I HA -0.007 4.163 4.170 -0.001 0.000 0.289 63 I C 1.353 177.473 176.117 0.005 0.000 1.056 63 I CA -0.234 61.056 61.300 -0.017 0.000 1.365 63 I CB 0.950 38.951 38.000 0.000 0.000 1.407 63 I HN -0.048 nan 8.210 nan 0.000 0.509 64 I N 2.851 123.421 120.570 -0.001 0.000 3.783 64 I HA 0.552 4.721 4.170 -0.001 0.000 0.310 64 I C 0.830 177.000 176.117 0.088 0.000 1.274 64 I CA -0.075 61.272 61.300 0.078 0.000 1.294 64 I CB -0.510 37.578 38.000 0.148 0.000 1.051 64 I HN 0.569 nan 8.210 nan 0.000 0.435 65 G N -1.053 107.665 108.800 -0.136 0.000 2.323 65 G HA2 0.580 4.539 3.960 -0.001 0.000 0.291 65 G HA3 0.580 4.539 3.960 -0.001 0.000 0.291 65 G C -0.918 173.119 174.900 -1.439 0.000 1.278 65 G CA -0.136 44.764 45.100 -0.334 0.000 0.860 65 G HN 0.744 nan 8.290 nan 0.000 0.504 66 G N -2.385 105.254 108.800 -1.936 0.000 2.349 66 G HA2 0.699 4.659 3.960 -0.001 0.000 0.294 66 G HA3 0.699 4.659 3.960 -0.001 0.000 0.294 66 G C -1.980 172.122 174.900 -1.331 0.000 1.380 66 G CA 0.495 43.989 45.100 -2.675 0.000 0.811 66 G HN 1.900 nan 8.290 nan 0.000 0.519 67 V N -0.157 119.243 119.914 -0.857 0.000 3.048 67 V HA 0.763 4.882 4.120 -0.001 0.000 0.303 67 V C -1.630 174.368 176.094 -0.158 0.000 1.214 67 V CA -0.985 61.137 62.300 -0.296 0.000 0.984 67 V CB 2.313 33.848 31.823 -0.481 0.000 1.054 67 V HN 1.117 nan 8.190 nan 0.000 0.430 68 N N 4.764 123.450 118.700 -0.024 0.000 2.446 68 N HA 0.493 5.232 4.740 -0.001 0.000 0.265 68 N C -0.139 175.270 175.510 -0.167 0.000 0.975 68 N CA -0.400 52.623 53.050 -0.045 0.000 0.928 68 N CB 1.335 39.862 38.487 0.067 0.000 1.160 68 N HN 0.666 nan 8.380 nan 0.000 0.495 69 L N 1.712 122.777 121.223 -0.263 0.000 2.728 69 L HA 0.218 4.557 4.340 -0.001 0.000 0.238 69 L C 0.731 177.133 176.870 -0.780 0.000 1.143 69 L CA -0.083 54.534 54.840 -0.372 0.000 0.937 69 L CB -0.167 41.738 42.059 -0.256 0.000 1.225 69 L HN 0.617 nan 8.230 nan 0.000 0.507 70 T N -4.610 109.488 114.554 -0.761 0.000 2.936 70 T HA 0.166 4.516 4.350 -0.001 0.000 0.282 70 T C 1.228 175.481 174.700 -0.746 0.000 1.003 70 T CA 0.008 61.342 62.100 -1.278 0.000 1.005 70 T CB 1.480 69.900 68.868 -0.746 0.000 1.097 70 T HN 0.146 nan 8.240 nan 0.000 0.532 71 T N -1.900 112.297 114.554 -0.595 0.000 3.160 71 T HA 0.121 4.471 4.350 -0.001 0.000 0.257 71 T C 0.087 174.681 174.700 -0.177 0.000 1.147 71 T CA -0.217 61.760 62.100 -0.204 0.000 1.064 71 T CB -0.579 68.312 68.868 0.037 0.000 0.949 71 T HN 0.571 nan 8.240 nan 0.000 0.526 72 D N 1.656 121.881 120.400 -0.293 0.000 2.382 72 D HA 0.168 4.808 4.640 -0.001 0.000 0.240 72 D C 0.115 176.194 176.300 -0.367 0.000 1.146 72 D CA 0.024 53.751 54.000 -0.454 0.000 0.897 72 D CB -0.001 40.288 40.800 -0.852 0.000 1.197 72 D HN 0.325 nan 8.370 nan 0.000 0.432 73 Y N -0.526 119.750 120.300 -0.040 0.000 3.689 73 Y HA -0.170 4.380 4.550 -0.001 0.000 0.221 73 Y C 1.481 177.355 175.900 -0.044 0.000 1.247 73 Y CA 0.504 58.575 58.100 -0.047 0.000 1.671 73 Y CB -2.269 36.152 38.460 -0.066 0.000 1.521 73 Y HN 0.723 nan 8.280 nan 0.000 0.632 74 G N -1.144 107.690 108.800 0.057 0.000 2.233 74 G HA2 0.084 4.044 3.960 -0.001 0.000 0.270 74 G HA3 0.084 4.044 3.960 -0.001 0.000 0.270 74 G C 1.528 176.434 174.900 0.009 0.000 1.011 74 G CA 1.359 46.475 45.100 0.028 0.000 0.762 74 G HN 2.224 nan 8.290 nan 0.000 0.511 75 G N -0.900 107.890 108.800 -0.017 0.000 2.143 75 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.248 75 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.248 75 G C 0.145 175.037 174.900 -0.013 0.000 0.991 75 G CA 0.951 46.022 45.100 -0.048 0.000 0.689 75 G HN 1.547 nan 8.290 nan 0.000 0.522 76 D N 0.557 120.976 120.400 0.031 0.000 2.346 76 D HA 0.293 4.933 4.640 -0.001 0.000 0.260 76 D C 1.476 177.800 176.300 0.039 0.000 1.252 76 D CA -0.055 53.965 54.000 0.034 0.000 0.895 76 D CB 0.291 41.112 40.800 0.035 0.000 1.097 76 D HN 0.503 nan 8.370 nan 0.000 0.489 77 E N 1.504 121.722 120.200 0.030 0.000 2.338 77 E HA -0.118 4.232 4.350 -0.001 0.000 0.197 77 E C 1.460 178.122 176.600 0.102 0.000 1.007 77 E CA 1.068 57.493 56.400 0.041 0.000 0.849 77 E CB 0.095 29.819 29.700 0.039 0.000 0.774 77 E HN 0.644 nan 8.360 nan 0.000 0.506 78 T N -1.296 113.304 114.554 0.078 0.000 3.129 78 T HA -0.001 4.348 4.350 -0.001 0.000 0.251 78 T C 0.723 175.347 174.700 -0.126 0.000 1.117 78 T CA -0.172 61.972 62.100 0.073 0.000 1.034 78 T CB 0.059 68.948 68.868 0.033 0.000 0.968 78 T HN -0.157 nan 8.240 nan 0.000 0.526 79 N N 1.489 120.118 118.700 -0.118 0.000 2.699 79 N HA 0.259 4.998 4.740 -0.001 0.000 0.232 79 N C -0.520 174.923 175.510 -0.112 0.000 1.027 79 N CA -1.302 51.566 53.050 -0.303 0.000 0.920 79 N CB 0.295 38.584 38.487 -0.329 0.000 1.148 79 N HN 0.497 nan 8.380 nan 0.000 0.509 80 F N 0.747 120.653 119.950 -0.074 0.000 2.750 80 F HA 0.411 4.938 4.527 -0.001 0.000 0.297 80 F C 0.883 176.669 175.800 -0.025 0.000 1.138 80 F CA -1.147 56.832 58.000 -0.035 0.000 1.346 80 F CB -0.972 37.945 39.000 -0.139 0.000 0.965 80 F HN 0.087 nan 8.300 nan 0.000 0.514 81 S N -0.477 115.120 115.700 -0.172 0.000 2.576 81 S HA 0.062 4.532 4.470 -0.001 0.000 0.272 81 S C -0.230 174.427 174.600 0.094 0.000 1.352 81 S CA -0.627 57.498 58.200 -0.124 0.000 1.021 81 S CB 0.958 63.978 63.200 -0.300 0.000 0.887 81 S HN 0.337 nan 8.310 nan 0.000 0.542 82 D N 0.211 120.639 120.400 0.047 0.000 2.313 82 D HA 0.195 4.834 4.640 -0.001 0.000 0.239 82 D C 0.439 176.779 176.300 0.066 0.000 1.142 82 D CA -0.509 53.529 54.000 0.063 0.000 0.847 82 D CB 0.158 40.955 40.800 -0.006 0.000 1.082 82 D HN 0.787 nan 8.370 nan 0.000 0.480 83 N N 2.429 121.200 118.700 0.118 0.000 2.273 83 N HA 0.020 4.760 4.740 -0.001 0.000 0.231 83 N C 0.457 175.996 175.510 0.048 0.000 1.134 83 N CA -0.468 52.635 53.050 0.088 0.000 0.856 83 N CB 0.475 39.040 38.487 0.131 0.000 1.068 83 N HN 0.174 nan 8.380 nan 0.000 0.510 84 N N 0.482 119.204 118.700 0.036 0.000 2.804 84 N HA 0.091 4.830 4.740 -0.001 0.000 0.250 84 N C 1.165 176.675 175.510 0.000 0.000 1.024 84 N CA 1.646 54.734 53.050 0.064 0.000 0.995 84 N CB 0.806 39.368 38.487 0.125 0.000 1.690 84 N HN 0.324 nan 8.380 nan 0.000 0.515 85 G N 0.360 109.103 108.800 -0.096 0.000 2.428 85 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.199 85 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.199 85 G C 0.903 175.804 174.900 0.002 0.000 1.005 85 G CA 0.477 45.316 45.100 -0.435 0.000 0.671 85 G HN 0.546 nan 8.290 nan 0.000 0.485 86 H N 1.563 120.698 119.070 0.109 0.000 2.357 86 H HA -0.018 4.538 4.556 -0.001 0.000 0.301 86 H C 2.658 178.030 175.328 0.074 0.000 1.082 86 H CA 2.442 58.552 56.048 0.103 0.000 1.342 86 H CB -0.501 29.300 29.762 0.064 0.000 1.389 86 H HN 0.425 nan 8.280 nan 0.000 0.511 87 G N -0.311 108.534 108.800 0.074 0.000 2.422 87 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 87 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 87 G C 1.741 176.604 174.900 -0.061 0.000 1.146 87 G CA 1.203 46.309 45.100 0.010 0.000 0.769 87 G HN 0.424 nan 8.290 nan 0.000 0.547 88 T N -0.203 114.318 114.554 -0.055 0.000 2.788 88 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 88 T C 2.013 176.659 174.700 -0.090 0.000 1.044 88 T CA 1.599 63.648 62.100 -0.085 0.000 1.139 88 T CB -0.322 68.481 68.868 -0.108 0.000 0.867 88 T HN 0.552 nan 8.240 nan 0.000 0.454 89 H N 0.573 119.573 119.070 -0.116 0.000 2.353 89 H HA -0.016 4.539 4.556 -0.001 0.000 0.300 89 H C 2.100 177.306 175.328 -0.202 0.000 1.090 89 H CA 1.389 57.370 56.048 -0.113 0.000 1.327 89 H CB -0.409 29.306 29.762 -0.079 0.000 1.383 89 H HN 0.090 nan 8.280 nan 0.000 0.508 90 V N 0.723 120.518 119.914 -0.198 0.000 2.255 90 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 90 V C 2.719 178.713 176.094 -0.166 0.000 1.051 90 V CA 1.808 63.995 62.300 -0.188 0.000 1.018 90 V CB -1.275 30.451 31.823 -0.163 0.000 0.641 90 V HN 0.708 nan 8.190 nan 0.000 0.445 91 A N 0.400 123.132 122.820 -0.146 0.000 1.908 91 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 91 A C 2.423 179.915 177.584 -0.153 0.000 1.181 91 A CA 2.180 54.141 52.037 -0.128 0.000 0.627 91 A CB -1.318 17.616 19.000 -0.111 0.000 0.818 91 A HN 0.557 nan 8.150 nan 0.000 0.445 92 G N -1.342 107.335 108.800 -0.206 0.000 2.418 92 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 92 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 92 G C 1.574 176.361 174.900 -0.188 0.000 1.158 92 G CA 1.642 46.620 45.100 -0.204 0.000 0.771 92 G HN 0.437 nan 8.290 nan 0.000 0.545 93 T N 0.853 115.252 114.554 -0.257 0.000 2.746 93 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 93 T C 2.578 177.162 174.700 -0.192 0.000 1.039 93 T CA 1.199 63.135 62.100 -0.273 0.000 1.142 93 T CB -0.223 68.402 68.868 -0.405 0.000 0.866 93 T HN 0.073 nan 8.240 nan 0.000 0.444 94 V N 0.934 120.759 119.914 -0.149 0.000 2.261 94 V HA -0.014 4.106 4.120 -0.001 0.000 0.246 94 V C 1.991 178.056 176.094 -0.049 0.000 1.047 94 V CA 1.792 64.043 62.300 -0.081 0.000 1.015 94 V CB -0.574 31.212 31.823 -0.063 0.000 0.642 94 V HN 0.580 nan 8.190 nan 0.000 0.446 95 A N -1.535 121.245 122.820 -0.066 0.000 2.504 95 A HA 0.690 5.010 4.320 -0.001 0.000 0.263 95 A C 0.536 178.079 177.584 -0.068 0.000 0.885 95 A CA 0.318 52.321 52.037 -0.058 0.000 1.086 95 A CB -0.308 18.662 19.000 -0.051 0.000 1.203 95 A HN 0.552 nan 8.150 nan 0.000 0.496 96 A N 0.746 123.525 122.820 -0.068 0.000 2.565 96 A HA 0.517 4.836 4.320 -0.001 0.000 0.237 96 A C 0.903 178.456 177.584 -0.052 0.000 1.053 96 A CA 0.661 52.665 52.037 -0.054 0.000 0.755 96 A CB -0.140 18.839 19.000 -0.036 0.000 0.980 96 A HN 1.824 nan 8.150 nan 0.000 0.506 97 A N 2.502 125.299 122.820 -0.037 0.000 2.351 97 A HA 0.444 4.763 4.320 -0.001 0.000 0.257 97 A C 0.309 177.864 177.584 -0.049 0.000 1.087 97 A CA -0.433 51.571 52.037 -0.056 0.000 0.798 97 A CB 0.063 19.045 19.000 -0.029 0.000 1.033 97 A HN 0.831 nan 8.150 nan 0.000 0.488 98 E N 1.010 121.154 120.200 -0.093 0.000 2.220 98 E HA 0.189 4.539 4.350 -0.001 0.000 0.272 98 E C 0.392 176.974 176.600 -0.030 0.000 1.099 98 E CA 0.635 56.995 56.400 -0.067 0.000 0.907 98 E CB 0.248 29.879 29.700 -0.115 0.000 1.022 98 E HN 0.740 nan 8.360 nan 0.000 0.428 99 T N -0.646 113.907 114.554 -0.002 0.000 3.041 99 T HA 0.288 4.638 4.350 -0.001 0.000 0.276 99 T C 1.327 176.036 174.700 0.015 0.000 0.948 99 T CA 0.059 62.166 62.100 0.012 0.000 0.885 99 T CB 0.735 69.625 68.868 0.036 0.000 1.175 99 T HN 0.596 nan 8.240 nan 0.000 0.529 100 G N 1.466 110.274 108.800 0.013 0.000 2.176 100 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.253 100 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.253 100 G C 0.239 175.148 174.900 0.015 0.000 0.979 100 G CA 0.590 45.699 45.100 0.014 0.000 0.641 100 G HN 1.681 nan 8.290 nan 0.000 0.530 101 S N -2.183 113.530 115.700 0.022 0.000 2.727 101 S HA 0.920 5.389 4.470 -0.001 0.000 0.278 101 S C 1.092 175.709 174.600 0.027 0.000 1.186 101 S CA 0.678 58.887 58.200 0.015 0.000 0.836 101 S CB 1.454 64.667 63.200 0.020 0.000 1.186 101 S HN 2.354 nan 8.310 nan 0.000 0.499 102 G N 0.030 108.813 108.800 -0.029 0.000 2.550 102 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.277 102 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.277 102 G C 0.192 175.030 174.900 -0.103 0.000 1.190 102 G CA 0.997 46.041 45.100 -0.093 0.000 0.971 102 G HN 2.216 nan 8.290 nan 0.000 0.559 103 V N -2.936 116.995 119.914 0.028 0.000 3.229 103 V HA 0.936 5.056 4.120 -0.001 0.000 0.310 103 V C 0.182 176.305 176.094 0.047 0.000 1.206 103 V CA -0.075 62.238 62.300 0.021 0.000 1.051 103 V CB 1.466 33.312 31.823 0.039 0.000 1.183 103 V HN 2.238 nan 8.190 nan 0.000 0.466 104 V N 0.238 120.184 119.914 0.053 0.000 2.733 104 V HA 0.867 4.987 4.120 -0.001 0.000 0.306 104 V C 0.423 176.566 176.094 0.082 0.000 1.084 104 V CA 0.537 62.871 62.300 0.056 0.000 0.905 104 V CB 1.452 33.338 31.823 0.104 0.000 1.010 104 V HN 1.540 nan 8.190 nan 0.000 0.424 105 G N 3.538 112.360 108.800 0.037 0.000 2.588 105 G HA2 0.420 4.380 3.960 -0.001 0.000 0.281 105 G HA3 0.420 4.380 3.960 -0.001 0.000 0.281 105 G C 0.929 175.931 174.900 0.170 0.000 1.236 105 G CA 0.222 45.348 45.100 0.043 0.000 0.969 105 G HN 0.842 nan 8.290 nan 0.000 0.504 106 V N 0.406 120.408 119.914 0.146 0.000 2.407 106 V HA 0.049 4.169 4.120 -0.001 0.000 0.248 106 V C 1.882 178.182 176.094 0.343 0.000 1.055 106 V CA 2.156 64.614 62.300 0.263 0.000 1.049 106 V CB -0.460 31.456 31.823 0.156 0.000 0.662 106 V HN 0.820 nan 8.190 nan 0.000 0.455 107 A N 0.389 123.289 122.820 0.133 0.000 2.978 107 A HA 0.553 4.873 4.320 -0.001 0.000 0.341 107 A C -1.771 175.758 177.584 -0.091 0.000 1.105 107 A CA -0.943 51.119 52.037 0.041 0.000 0.819 107 A CB 0.489 19.517 19.000 0.045 0.000 1.080 107 A HN 0.296 nan 8.150 nan 0.000 0.476 108 P HA 0.027 nan 4.420 nan 0.000 0.245 108 P C 0.432 177.603 177.300 -0.214 0.000 1.212 108 P CA 0.758 63.702 63.100 -0.260 0.000 0.774 108 P CB 0.403 31.844 31.700 -0.432 0.000 0.999 109 K N -0.805 119.483 120.400 -0.187 0.000 2.402 109 K HA 0.320 4.640 4.320 -0.001 0.000 0.204 109 K C 0.893 177.458 176.600 -0.059 0.000 1.056 109 K CA -0.334 55.887 56.287 -0.111 0.000 1.069 109 K CB 0.894 33.328 32.500 -0.110 0.000 0.888 109 K HN 0.026 nan 8.250 nan 0.000 0.546 110 A N 1.430 124.221 122.820 -0.048 0.000 2.366 110 A HA 0.220 4.539 4.320 -0.001 0.000 0.249 110 A C -0.265 177.311 177.584 -0.014 0.000 1.084 110 A CA -0.067 51.960 52.037 -0.016 0.000 0.794 110 A CB 0.310 19.307 19.000 -0.005 0.000 1.034 110 A HN 0.035 nan 8.150 nan 0.000 0.491 111 D N 0.308 120.711 120.400 0.005 0.000 2.193 111 D HA 0.549 5.188 4.640 -0.001 0.000 0.249 111 D C -0.518 175.781 176.300 -0.002 0.000 1.034 111 D CA 0.160 54.166 54.000 0.010 0.000 0.902 111 D CB 1.396 42.221 40.800 0.041 0.000 1.182 111 D HN 0.383 nan 8.370 nan 0.000 0.436 112 L N 1.376 122.586 121.223 -0.021 0.000 2.334 112 L HA 0.481 4.820 4.340 -0.001 0.000 0.276 112 L C -0.648 176.174 176.870 -0.080 0.000 1.014 112 L CA -0.997 53.815 54.840 -0.047 0.000 0.815 112 L CB 1.465 43.483 42.059 -0.067 0.000 1.268 112 L HN 0.223 nan 8.230 nan 0.000 0.428 113 F N 4.285 124.077 119.950 -0.264 0.000 2.460 113 F HA 0.511 5.037 4.527 -0.001 0.000 0.341 113 F C -0.467 175.105 175.800 -0.380 0.000 1.130 113 F CA -0.726 57.022 58.000 -0.420 0.000 0.962 113 F CB 0.952 39.578 39.000 -0.624 0.000 1.171 113 F HN 0.151 nan 8.300 nan 0.000 0.436 114 I N 7.917 127.945 120.570 -0.904 0.000 2.312 114 I HA 0.250 4.420 4.170 -0.001 0.000 0.291 114 I C -0.121 175.612 176.117 -0.641 0.000 1.031 114 I CA -0.420 60.520 61.300 -0.599 0.000 1.293 114 I CB 0.840 38.561 38.000 -0.466 0.000 1.403 114 I HN 0.516 nan 8.210 nan 0.000 0.484 115 I N 6.536 126.944 120.570 -0.270 0.000 2.371 115 I HA 0.226 4.395 4.170 -0.001 0.000 0.282 115 I C 0.489 176.553 176.117 -0.087 0.000 1.031 115 I CA -0.651 60.538 61.300 -0.185 0.000 1.180 115 I CB 0.871 38.841 38.000 -0.051 0.000 1.336 115 I HN 0.462 nan 8.210 nan 0.000 0.467 116 K N 5.761 126.117 120.400 -0.073 0.000 2.262 116 K HA 0.479 4.798 4.320 -0.001 0.000 0.288 116 K C 0.512 177.095 176.600 -0.028 0.000 1.090 116 K CA -0.023 56.266 56.287 0.003 0.000 0.918 116 K CB 0.776 33.313 32.500 0.063 0.000 1.139 116 K HN 0.759 nan 8.250 nan 0.000 0.462 117 A N 5.738 128.584 122.820 0.043 0.000 2.508 117 A HA 0.286 4.605 4.320 -0.001 0.000 0.250 117 A C -0.295 177.454 177.584 0.275 0.000 1.208 117 A CA -0.384 51.720 52.037 0.112 0.000 0.960 117 A CB 0.321 19.405 19.000 0.139 0.000 1.099 117 A HN 0.602 nan 8.150 nan 0.000 0.542 118 L N 0.359 121.706 121.223 0.207 0.000 2.365 118 L HA 0.475 4.815 4.340 -0.001 0.000 0.273 118 L C 0.142 177.120 176.870 0.181 0.000 1.000 118 L CA -0.641 54.346 54.840 0.245 0.000 0.819 118 L CB 2.095 44.265 42.059 0.185 0.000 1.284 118 L HN 0.058 nan 8.230 nan 0.000 0.418 119 S N 0.768 116.605 115.700 0.228 0.000 2.641 119 S HA 0.136 4.605 4.470 -0.001 0.000 0.261 119 S C 1.323 175.962 174.600 0.066 0.000 1.257 119 S CA 0.101 58.370 58.200 0.115 0.000 0.983 119 S CB 1.268 64.569 63.200 0.170 0.000 0.990 119 S HN 0.901 nan 8.310 nan 0.000 0.572 120 G N 1.263 110.068 108.800 0.009 0.000 2.507 120 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.221 120 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.221 120 G C 0.801 175.735 174.900 0.058 0.000 1.119 120 G CA 1.293 46.409 45.100 0.027 0.000 0.751 120 G HN 0.844 nan 8.290 nan 0.000 0.574 121 D N -0.682 119.753 120.400 0.059 0.000 2.328 121 D HA 0.228 4.868 4.640 -0.001 0.000 0.226 121 D C 1.652 177.995 176.300 0.073 0.000 1.066 121 D CA 0.522 54.558 54.000 0.059 0.000 0.861 121 D CB -0.623 40.204 40.800 0.045 0.000 0.912 121 D HN 0.529 nan 8.370 nan 0.000 0.521 122 G N -0.038 108.819 108.800 0.095 0.000 2.143 122 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.249 122 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.249 122 G C 0.237 175.205 174.900 0.114 0.000 0.981 122 G CA 0.487 45.649 45.100 0.104 0.000 0.665 122 G HN 0.923 nan 8.290 nan 0.000 0.528 123 S N -0.998 114.773 115.700 0.119 0.000 2.607 123 S HA 0.964 5.434 4.470 -0.001 0.000 0.303 123 S C 0.066 174.752 174.600 0.143 0.000 1.086 123 S CA 0.311 58.581 58.200 0.117 0.000 0.995 123 S CB 2.927 66.165 63.200 0.063 0.000 1.084 123 S HN 1.882 nan 8.310 nan 0.000 0.507 124 G N 0.497 109.346 108.800 0.082 0.000 2.660 124 G HA2 0.545 4.505 3.960 -0.001 0.000 0.290 124 G HA3 0.545 4.505 3.960 -0.001 0.000 0.290 124 G C -1.638 173.041 174.900 -0.369 0.000 1.432 124 G CA -0.791 44.254 45.100 -0.092 0.000 0.807 124 G HN 0.615 nan 8.290 nan 0.000 0.485 125 E N 1.343 120.893 120.200 -1.084 0.000 2.338 125 E HA 0.037 4.387 4.350 -0.001 0.000 0.272 125 E C 1.424 177.739 176.600 -0.476 0.000 1.029 125 E CA -0.730 55.155 56.400 -0.859 0.000 0.872 125 E CB 1.527 30.426 29.700 -1.334 0.000 1.015 125 E HN 0.547 nan 8.360 nan 0.000 0.417 126 M N 3.213 122.605 119.600 -0.347 0.000 2.108 126 M HA -0.180 4.299 4.480 -0.001 0.000 0.257 126 M C 1.493 177.598 176.300 -0.325 0.000 1.071 126 M CA 2.471 57.416 55.300 -0.592 0.000 1.093 126 M CB -0.943 31.438 32.600 -0.365 0.000 1.345 126 M HN 0.590 nan 8.290 nan 0.000 0.403 127 G N -0.948 107.746 108.800 -0.177 0.000 2.432 127 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 127 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 127 G C 1.027 176.022 174.900 0.159 0.000 1.135 127 G CA 0.582 45.676 45.100 -0.011 0.000 0.767 127 G HN 0.546 nan 8.290 nan 0.000 0.550 128 W N 0.841 122.106 121.300 -0.058 0.000 2.381 128 W HA 0.071 4.731 4.660 -0.001 0.000 0.301 128 W C 2.321 178.815 176.519 -0.041 0.000 1.205 128 W CA -0.138 57.187 57.345 -0.034 0.000 1.285 128 W CB -0.918 28.531 29.460 -0.019 0.000 1.133 128 W HN 0.099 nan 8.180 nan 0.000 0.521 129 I N 0.417 121.060 120.570 0.123 0.000 2.202 129 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 129 I C 2.518 178.660 176.117 0.042 0.000 1.091 129 I CA 1.566 62.891 61.300 0.042 0.000 1.368 129 I CB -2.036 35.898 38.000 -0.110 0.000 1.058 129 I HN -0.105 nan 8.210 nan 0.000 0.410 130 A N 0.967 123.787 122.820 -0.001 0.000 1.883 130 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 130 A C 2.469 180.095 177.584 0.071 0.000 1.186 130 A CA 2.131 54.184 52.037 0.027 0.000 0.624 130 A CB -0.665 18.331 19.000 -0.007 0.000 0.822 130 A HN 0.418 nan 8.150 nan 0.000 0.444 131 K N -0.400 120.057 120.400 0.094 0.000 2.147 131 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 131 K C 2.103 178.798 176.600 0.159 0.000 1.049 131 K CA 1.111 57.470 56.287 0.121 0.000 0.936 131 K CB -0.314 32.263 32.500 0.128 0.000 0.722 131 K HN 0.373 nan 8.250 nan 0.000 0.446 132 A N 1.404 124.304 122.820 0.135 0.000 1.877 132 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 132 A C 2.048 179.735 177.584 0.172 0.000 1.186 132 A CA 1.508 53.622 52.037 0.129 0.000 0.620 132 A CB -0.561 18.495 19.000 0.094 0.000 0.822 132 A HN 0.331 nan 8.150 nan 0.000 0.443 133 I N -0.765 119.895 120.570 0.150 0.000 2.127 133 I HA -0.301 3.869 4.170 -0.001 0.000 0.241 133 I C 2.778 179.017 176.117 0.204 0.000 1.075 133 I CA 1.671 63.067 61.300 0.160 0.000 1.334 133 I CB -0.404 37.681 38.000 0.143 0.000 1.040 133 I HN 0.291 nan 8.210 nan 0.000 0.405 134 R N -0.429 120.194 120.500 0.205 0.000 2.096 134 R HA -0.212 4.127 4.340 -0.001 0.000 0.235 134 R C 2.374 178.816 176.300 0.238 0.000 1.127 134 R CA 1.570 57.815 56.100 0.241 0.000 0.968 134 R CB -0.603 29.748 30.300 0.084 0.000 0.861 134 R HN 0.356 nan 8.270 nan 0.000 0.440 135 Y N 1.489 121.857 120.300 0.114 0.000 2.145 135 Y HA -0.184 4.366 4.550 -0.001 0.000 0.286 135 Y C 2.378 178.334 175.900 0.094 0.000 1.145 135 Y CA 1.221 59.385 58.100 0.108 0.000 1.148 135 Y CB -0.393 38.126 38.460 0.097 0.000 0.981 135 Y HN 0.042 nan 8.280 nan 0.000 0.507 136 A N -0.618 122.382 122.820 0.300 0.000 1.908 136 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 136 A C 2.331 179.970 177.584 0.091 0.000 1.181 136 A CA 2.186 54.313 52.037 0.151 0.000 0.627 136 A CB -1.356 17.715 19.000 0.118 0.000 0.818 136 A HN 0.334 nan 8.150 nan 0.000 0.445 137 V N 0.645 120.622 119.914 0.104 0.000 2.295 137 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 137 V C 1.922 178.030 176.094 0.023 0.000 1.049 137 V CA 2.287 64.610 62.300 0.039 0.000 1.024 137 V CB -0.750 31.076 31.823 0.005 0.000 0.648 137 V HN 0.508 nan 8.190 nan 0.000 0.447 138 D N -2.044 118.386 120.400 0.051 0.000 2.317 138 D HA -0.051 4.589 4.640 -0.001 0.000 0.211 138 D C 0.666 176.899 176.300 -0.112 0.000 0.966 138 D CA -0.001 53.987 54.000 -0.019 0.000 0.876 138 D CB -0.130 40.666 40.800 -0.006 0.000 0.927 138 D HN 0.585 nan 8.370 nan 0.000 0.519 139 W N 2.434 123.529 121.300 -0.342 0.000 2.193 139 W HA 0.112 4.772 4.660 -0.001 0.000 0.338 139 W C 0.109 176.473 176.519 -0.259 0.000 1.310 139 W CA 0.096 57.196 57.345 -0.408 0.000 1.243 139 W CB 0.524 29.658 29.460 -0.544 0.000 1.165 139 W HN -0.335 nan 8.180 nan 0.000 0.566 140 R N 4.218 123.999 120.500 -1.197 0.000 2.628 140 R HA 0.456 4.795 4.340 -0.001 0.000 0.288 140 R C 0.239 175.519 176.300 -1.701 0.000 0.980 140 R CA -0.743 54.663 56.100 -1.156 0.000 0.891 140 R CB 1.237 31.199 30.300 -0.564 0.000 1.188 140 R HN 0.762 nan 8.270 nan 0.000 0.450 141 G N 1.710 109.626 108.800 -1.473 0.000 2.588 141 G HA2 0.298 4.257 3.960 -0.001 0.000 0.281 141 G HA3 0.298 4.257 3.960 -0.001 0.000 0.281 141 G C -1.627 173.047 174.900 -0.377 0.000 1.236 141 G CA -1.123 43.466 45.100 -0.852 0.000 0.969 141 G HN 0.229 nan 8.290 nan 0.000 0.504 142 P HA -0.093 nan 4.420 nan 0.000 0.217 142 P C 1.059 178.303 177.300 -0.092 0.000 1.151 142 P CA 1.519 64.566 63.100 -0.087 0.000 0.849 142 P CB 0.155 31.849 31.700 -0.010 0.000 0.787 143 K N -2.038 118.310 120.400 -0.086 0.000 2.498 143 K HA 0.412 4.731 4.320 -0.001 0.000 0.207 143 K C 0.840 177.384 176.600 -0.093 0.000 1.033 143 K CA 0.432 56.677 56.287 -0.069 0.000 1.138 143 K CB -0.032 32.448 32.500 -0.033 0.000 0.860 143 K HN 0.058 nan 8.250 nan 0.000 0.490 144 G N 1.521 110.227 108.800 -0.156 0.000 2.136 144 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 144 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 144 G C -0.436 174.363 174.900 -0.168 0.000 0.989 144 G CA -0.250 44.745 45.100 -0.176 0.000 0.682 144 G HN 0.370 nan 8.290 nan 0.000 0.522 145 E N 0.621 120.725 120.200 -0.160 0.000 2.442 145 E HA 0.425 4.775 4.350 -0.001 0.000 0.262 145 E C 0.838 177.394 176.600 -0.074 0.000 1.004 145 E CA 0.928 57.296 56.400 -0.054 0.000 0.928 145 E CB 0.341 30.086 29.700 0.076 0.000 0.937 145 E HN 0.797 nan 8.360 nan 0.000 0.446 146 Q N 1.470 121.316 119.800 0.077 0.000 2.495 146 Q HA 0.541 4.880 4.340 -0.001 0.000 0.287 146 Q C -0.938 175.176 176.000 0.190 0.000 1.078 146 Q CA -0.982 54.911 55.803 0.151 0.000 0.793 146 Q CB 1.307 30.060 28.738 0.023 0.000 1.459 146 Q HN 0.407 nan 8.270 nan 0.000 0.422 147 M N 1.209 120.914 119.600 0.175 0.000 2.233 147 M HA 0.383 4.863 4.480 -0.001 0.000 0.355 147 M C 0.437 176.765 176.300 0.047 0.000 1.191 147 M CA -0.092 55.256 55.300 0.080 0.000 1.101 147 M CB 1.222 33.833 32.600 0.019 0.000 1.592 147 M HN 0.631 nan 8.290 nan 0.000 0.461 148 R N 2.327 122.850 120.500 0.039 0.000 2.437 148 R HA 0.443 4.783 4.340 -0.001 0.000 0.257 148 R C -0.621 175.697 176.300 0.031 0.000 0.927 148 R CA 0.228 56.344 56.100 0.027 0.000 1.078 148 R CB 0.525 30.841 30.300 0.026 0.000 1.161 148 R HN 0.570 nan 8.270 nan 0.000 0.529 149 I N 1.609 122.200 120.570 0.035 0.000 2.619 149 I HA 0.390 4.560 4.170 -0.001 0.000 0.292 149 I C -0.646 175.497 176.117 0.042 0.000 1.100 149 I CA -1.122 60.202 61.300 0.041 0.000 1.043 149 I CB 2.466 40.490 38.000 0.041 0.000 1.239 149 I HN -0.062 nan 8.210 nan 0.000 0.420 150 I N 1.370 121.972 120.570 0.053 0.000 2.730 150 I HA 0.779 4.949 4.170 -0.001 0.000 0.298 150 I C -0.918 175.239 176.117 0.067 0.000 1.089 150 I CA -0.399 60.937 61.300 0.059 0.000 1.041 150 I CB 2.479 40.522 38.000 0.072 0.000 1.235 150 I HN 0.489 nan 8.210 nan 0.000 0.423 151 T N 5.722 120.315 114.554 0.066 0.000 2.893 151 T HA 0.730 5.080 4.350 -0.001 0.000 0.293 151 T C -0.925 173.827 174.700 0.086 0.000 1.027 151 T CA -0.550 61.593 62.100 0.071 0.000 0.988 151 T CB 1.388 70.289 68.868 0.055 0.000 1.043 151 T HN 0.705 nan 8.240 nan 0.000 0.461 152 M N 2.351 122.011 119.600 0.101 0.000 2.550 152 M HA 0.476 4.955 4.480 -0.001 0.000 0.292 152 M C -0.308 176.064 176.300 0.120 0.000 1.221 152 M CA -0.752 54.620 55.300 0.120 0.000 0.873 152 M CB 2.813 35.491 32.600 0.131 0.000 1.727 152 M HN 0.480 nan 8.290 nan 0.000 0.459 153 S N 2.423 118.204 115.700 0.134 0.000 2.617 153 S HA 0.454 4.924 4.470 -0.001 0.000 0.237 153 S C -1.004 173.626 174.600 0.050 0.000 1.142 153 S CA -0.595 57.666 58.200 0.103 0.000 1.167 153 S CB -0.242 63.063 63.200 0.175 0.000 1.068 153 S HN 0.502 nan 8.310 nan 0.000 0.470 154 L N -2.033 119.249 121.223 0.098 0.000 2.376 154 L HA 1.126 5.465 4.340 -0.001 0.000 0.258 154 L C -0.365 176.636 176.870 0.217 0.000 1.013 154 L CA -0.666 54.263 54.840 0.148 0.000 0.822 154 L CB 1.261 43.437 42.059 0.194 0.000 1.388 154 L HN 0.079 nan 8.230 nan 0.000 0.413 155 G N -1.169 107.820 108.800 0.314 0.000 2.673 155 G HA2 0.703 4.662 3.960 -0.001 0.000 0.292 155 G HA3 0.703 4.662 3.960 -0.001 0.000 0.292 155 G C -1.485 173.420 174.900 0.007 0.000 1.450 155 G CA -0.269 44.999 45.100 0.280 0.000 0.837 155 G HN 1.012 nan 8.290 nan 0.000 0.505 156 G N -0.586 107.943 108.800 -0.452 0.000 2.642 156 G HA2 0.765 4.724 3.960 -0.001 0.000 0.293 156 G HA3 0.765 4.724 3.960 -0.001 0.000 0.293 156 G C -2.020 172.486 174.900 -0.657 0.000 1.341 156 G CA -1.262 43.038 45.100 -1.333 0.000 0.916 156 G HN 0.374 nan 8.290 nan 0.000 0.474 157 P HA 0.088 nan 4.420 nan 0.000 0.235 157 P C 0.407 177.715 177.300 0.014 0.000 1.177 157 P CA 0.483 63.453 63.100 -0.217 0.000 0.785 157 P CB 0.443 31.992 31.700 -0.251 0.000 0.885 158 T N 1.364 115.906 114.554 -0.020 0.000 2.799 158 T HA 0.232 4.582 4.350 -0.001 0.000 0.286 158 T C -0.343 174.301 174.700 -0.093 0.000 0.973 158 T CA -0.224 61.889 62.100 0.022 0.000 1.035 158 T CB 1.031 69.951 68.868 0.086 0.000 0.932 158 T HN -0.125 nan 8.240 nan 0.000 0.469 159 D N 2.804 122.987 120.400 -0.362 0.000 2.411 159 D HA 0.286 4.926 4.640 -0.001 0.000 0.225 159 D C -0.230 175.981 176.300 -0.149 0.000 1.156 159 D CA -0.365 53.269 54.000 -0.609 0.000 0.874 159 D CB 0.311 40.696 40.800 -0.693 0.000 1.034 159 D HN 0.520 nan 8.370 nan 0.000 0.502 160 S N 2.859 118.550 115.700 -0.014 0.000 2.503 160 S HA 0.330 4.799 4.470 -0.001 0.000 0.301 160 S C 0.992 175.618 174.600 0.044 0.000 1.087 160 S CA -0.721 57.493 58.200 0.023 0.000 1.042 160 S CB 2.000 65.219 63.200 0.031 0.000 1.043 160 S HN 0.229 nan 8.310 nan 0.000 0.489 161 E N 1.831 122.043 120.200 0.021 0.000 2.160 161 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 161 E C 1.621 178.214 176.600 -0.011 0.000 0.991 161 E CA 1.534 57.937 56.400 0.005 0.000 0.810 161 E CB -0.233 29.460 29.700 -0.013 0.000 0.742 161 E HN 0.956 nan 8.360 nan 0.000 0.466 162 E N 0.226 120.420 120.200 -0.010 0.000 2.051 162 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 162 E C 2.105 178.697 176.600 -0.012 0.000 0.991 162 E CA 0.785 57.172 56.400 -0.021 0.000 0.799 162 E CB -0.033 29.653 29.700 -0.023 0.000 0.748 162 E HN 0.108 nan 8.360 nan 0.000 0.449 163 L N 0.366 121.595 121.223 0.010 0.000 2.072 163 L HA -0.102 4.238 4.340 -0.001 0.000 0.205 163 L C 2.216 179.113 176.870 0.045 0.000 1.079 163 L CA 2.046 56.912 54.840 0.044 0.000 0.752 163 L CB -0.678 41.427 42.059 0.076 0.000 0.906 163 L HN 0.258 nan 8.230 nan 0.000 0.436 164 H N -1.288 117.649 119.070 -0.222 0.000 2.389 164 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 164 H C 1.504 176.646 175.328 -0.311 0.000 1.081 164 H CA 1.112 56.787 56.048 -0.621 0.000 1.345 164 H CB 0.400 29.678 29.762 -0.807 0.000 1.393 164 H HN 0.379 nan 8.280 nan 0.000 0.520 165 D N 0.347 120.691 120.400 -0.093 0.000 2.117 165 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 165 D C 2.232 178.524 176.300 -0.013 0.000 0.987 165 D CA 1.090 55.035 54.000 -0.092 0.000 0.829 165 D CB -0.470 40.279 40.800 -0.084 0.000 0.961 165 D HN 0.487 nan 8.370 nan 0.000 0.460 166 A N 0.596 123.423 122.820 0.013 0.000 1.883 166 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 166 A C 2.555 180.223 177.584 0.139 0.000 1.186 166 A CA 1.471 53.558 52.037 0.082 0.000 0.624 166 A CB -0.854 18.188 19.000 0.070 0.000 0.822 166 A HN 0.159 nan 8.150 nan 0.000 0.444 167 V N 0.067 120.039 119.914 0.097 0.000 2.343 167 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 167 V C 2.482 178.623 176.094 0.079 0.000 1.051 167 V CA 2.412 64.778 62.300 0.111 0.000 1.036 167 V CB -0.656 31.251 31.823 0.140 0.000 0.654 167 V HN 0.565 nan 8.190 nan 0.000 0.451 168 K N -1.023 119.394 120.400 0.028 0.000 2.057 168 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 168 K C 2.194 178.827 176.600 0.055 0.000 1.049 168 K CA 1.985 58.267 56.287 -0.008 0.000 0.931 168 K CB -0.410 32.024 32.500 -0.109 0.000 0.714 168 K HN 0.529 nan 8.250 nan 0.000 0.440 169 Y N 1.634 121.908 120.300 -0.043 0.000 2.128 169 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 169 Y C 2.212 178.106 175.900 -0.010 0.000 1.154 169 Y CA 1.350 59.434 58.100 -0.027 0.000 1.149 169 Y CB -0.511 37.937 38.460 -0.020 0.000 0.976 169 Y HN 0.061 nan 8.280 nan 0.000 0.505 170 A N -0.046 122.784 122.820 0.016 0.000 1.851 170 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 170 A C 2.383 179.919 177.584 -0.081 0.000 1.195 170 A CA 3.056 55.061 52.037 -0.054 0.000 0.622 170 A CB -1.694 17.335 19.000 0.049 0.000 0.831 170 A HN 0.603 nan 8.150 nan 0.000 0.444 171 V N -1.094 118.801 119.914 -0.032 0.000 2.427 171 V HA -0.152 3.968 4.120 -0.001 0.000 0.248 171 V C 2.426 178.484 176.094 -0.060 0.000 1.051 171 V CA 2.460 64.740 62.300 -0.034 0.000 1.048 171 V CB -1.374 30.441 31.823 -0.014 0.000 0.666 171 V HN 0.763 nan 8.190 nan 0.000 0.456 172 S N 0.571 116.227 115.700 -0.074 0.000 2.447 172 S HA -0.105 4.365 4.470 -0.001 0.000 0.233 172 S C 1.470 175.993 174.600 -0.129 0.000 1.006 172 S CA 1.395 59.545 58.200 -0.084 0.000 0.957 172 S CB -0.932 62.233 63.200 -0.059 0.000 0.773 172 S HN 0.725 nan 8.310 nan 0.000 0.507 173 N N 2.155 120.735 118.700 -0.199 0.000 2.279 173 N HA 0.170 4.909 4.740 -0.001 0.000 0.226 173 N C -0.643 174.786 175.510 -0.134 0.000 1.126 173 N CA -0.011 52.909 53.050 -0.217 0.000 0.846 173 N CB 0.033 38.284 38.487 -0.394 0.000 1.050 173 N HN 0.343 nan 8.380 nan 0.000 0.502 174 N N 0.073 118.719 118.700 -0.090 0.000 2.754 174 N HA -0.139 4.601 4.740 -0.001 0.000 0.248 174 N C -0.887 174.603 175.510 -0.034 0.000 1.093 174 N CA 0.451 53.470 53.050 -0.051 0.000 0.699 174 N CB -1.426 37.036 38.487 -0.042 0.000 1.016 174 N HN 0.028 nan 8.380 nan 0.000 0.552 175 V N 0.718 120.610 119.914 -0.037 0.000 2.370 175 V HA 0.271 4.391 4.120 -0.001 0.000 0.283 175 V C 0.643 176.746 176.094 0.014 0.000 1.023 175 V CA -0.598 61.697 62.300 -0.009 0.000 0.857 175 V CB 1.987 33.802 31.823 -0.014 0.000 0.985 175 V HN 0.166 nan 8.190 nan 0.000 0.443 176 S N 3.921 119.641 115.700 0.033 0.000 2.528 176 S HA 0.382 4.852 4.470 -0.001 0.000 0.277 176 S C -0.104 174.534 174.600 0.062 0.000 1.297 176 S CA -0.380 57.852 58.200 0.055 0.000 1.052 176 S CB 1.081 64.323 63.200 0.070 0.000 0.917 176 S HN 0.496 nan 8.310 nan 0.000 0.492 177 V N 5.278 125.234 119.914 0.071 0.000 2.326 177 V HA 0.319 4.438 4.120 -0.001 0.000 0.281 177 V C 0.238 176.388 176.094 0.094 0.000 1.015 177 V CA -0.569 61.782 62.300 0.085 0.000 0.823 177 V CB 1.006 32.888 31.823 0.098 0.000 1.009 177 V HN 0.670 nan 8.190 nan 0.000 0.436 181 A N 1.390 124.214 122.820 0.007 0.000 2.394 181 A HA 0.801 5.121 4.320 -0.001 0.000 0.333 181 A C 0.369 177.937 177.584 -0.027 0.000 1.397 181 A CA 0.308 52.338 52.037 -0.011 0.000 0.884 181 A CB -0.002 18.992 19.000 -0.009 0.000 1.147 181 A HN 2.286 nan 8.150 nan 0.000 0.505 182 G N 1.079 109.858 108.800 -0.036 0.000 2.733 182 G HA2 0.570 4.530 3.960 -0.001 0.000 0.288 182 G HA3 0.570 4.530 3.960 -0.001 0.000 0.288 182 G C -1.017 173.865 174.900 -0.030 0.000 1.373 182 G CA -0.642 44.419 45.100 -0.064 0.000 0.895 182 G HN 0.492 nan 8.290 nan 0.000 0.479 193 E N 0.014 120.030 120.200 -0.305 0.000 2.274 193 E HA 0.106 4.456 4.350 -0.001 0.000 0.194 193 E C 0.040 176.161 176.600 -0.799 0.000 0.996 193 E CA 1.321 57.369 56.400 -0.586 0.000 0.840 193 E CB 0.074 29.289 29.700 -0.807 0.000 0.772 193 E HN 0.436 nan 8.360 nan 0.000 0.491 194 F N -1.037 118.814 119.950 -0.165 0.000 2.708 194 F HA 0.469 4.996 4.527 -0.001 0.000 0.300 194 F C 1.537 177.217 175.800 -0.199 0.000 1.118 194 F CA 0.103 58.005 58.000 -0.163 0.000 1.307 194 F CB -0.020 38.916 39.000 -0.108 0.000 0.986 194 F HN 0.037 nan 8.300 nan 0.000 0.522 195 A N -0.660 122.040 122.820 -0.200 0.000 1.883 195 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 195 A C 0.203 177.444 177.584 -0.570 0.000 1.186 195 A CA 1.423 53.188 52.037 -0.454 0.000 0.624 195 A CB -0.713 17.835 19.000 -0.753 0.000 0.822 195 A HN 0.310 nan 8.150 nan 0.000 0.444 196 Y N -1.385 118.835 120.300 -0.132 0.000 2.360 196 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 196 Y C -1.769 174.206 175.900 0.125 0.000 1.039 196 Y CA -2.216 55.784 58.100 -0.166 0.000 1.109 196 Y CB 1.483 39.828 38.460 -0.192 0.000 1.201 196 Y HN 0.087 nan 8.280 nan 0.000 0.458 197 P HA 0.105 nan 4.420 nan 0.000 0.261 197 P C 0.783 178.095 177.300 0.020 0.000 1.268 197 P CA 0.597 63.788 63.100 0.152 0.000 0.833 197 P CB 0.428 32.346 31.700 0.362 0.000 1.231 198 A N 1.421 124.226 122.820 -0.025 0.000 1.940 198 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 198 A C 2.360 179.886 177.584 -0.097 0.000 1.176 198 A CA 1.949 53.970 52.037 -0.026 0.000 0.631 198 A CB -1.447 17.538 19.000 -0.026 0.000 0.814 198 A HN 0.234 nan 8.150 nan 0.000 0.446 199 A N -1.572 121.073 122.820 -0.292 0.000 2.121 199 A HA 0.130 4.450 4.320 -0.001 0.000 0.218 199 A C 0.530 178.042 177.584 -0.121 0.000 1.154 199 A CA 0.275 52.134 52.037 -0.297 0.000 0.679 199 A CB -0.548 18.064 19.000 -0.647 0.000 0.795 199 A HN 0.447 nan 8.150 nan 0.000 0.458 200 Y N 0.230 120.538 120.300 0.012 0.000 2.526 200 Y HA 0.067 4.617 4.550 -0.000 0.000 0.330 200 Y C 1.458 177.380 175.900 0.037 0.000 1.156 200 Y CA -0.145 57.940 58.100 -0.024 0.000 1.419 200 Y CB 0.026 38.419 38.460 -0.111 0.000 1.250 200 Y HN 0.373 nan 8.280 nan 0.000 0.540 201 N N 1.773 120.625 118.700 0.253 0.000 2.192 201 N HA -0.213 4.527 4.740 -0.001 0.000 0.188 201 N C 1.121 176.685 175.510 0.089 0.000 1.013 201 N CA 1.793 54.927 53.050 0.139 0.000 0.863 201 N CB 0.189 38.752 38.487 0.126 0.000 0.990 201 N HN 0.706 nan 8.380 nan 0.000 0.430 202 E N -0.350 119.935 120.200 0.142 0.000 2.204 202 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 202 E C 0.538 177.161 176.600 0.039 0.000 0.989 202 E CA 0.613 57.051 56.400 0.063 0.000 0.824 202 E CB -0.072 29.683 29.700 0.093 0.000 0.756 202 E HN 0.414 nan 8.360 nan 0.000 0.477 203 V N -0.484 119.491 119.914 0.102 0.000 2.785 203 V HA 0.270 4.389 4.120 -0.001 0.000 0.300 203 V C 0.257 176.388 176.094 0.061 0.000 1.062 203 V CA -0.814 61.546 62.300 0.099 0.000 1.029 203 V CB 1.028 32.943 31.823 0.153 0.000 1.024 203 V HN -0.009 nan 8.190 nan 0.000 0.477 204 I N 4.322 124.941 120.570 0.082 0.000 2.308 204 I HA 0.487 4.656 4.170 -0.001 0.000 0.293 204 I C 0.783 176.964 176.117 0.106 0.000 1.078 204 I CA 0.045 61.419 61.300 0.122 0.000 1.292 204 I CB 0.778 38.882 38.000 0.173 0.000 1.423 204 I HN 0.884 nan 8.210 nan 0.000 0.493 205 A N 7.192 130.068 122.820 0.094 0.000 2.276 205 A HA 0.636 4.956 4.320 -0.001 0.000 0.300 205 A C -0.314 177.308 177.584 0.064 0.000 1.235 205 A CA -0.371 51.706 52.037 0.067 0.000 0.867 205 A CB 0.529 19.555 19.000 0.043 0.000 1.137 205 A HN 0.469 nan 8.150 nan 0.000 0.527 206 V N 2.990 122.936 119.914 0.053 0.000 2.417 206 V HA 0.658 4.778 4.120 -0.001 0.000 0.291 206 V C 0.937 177.049 176.094 0.030 0.000 1.024 206 V CA -0.084 62.244 62.300 0.046 0.000 0.861 206 V CB 1.433 33.288 31.823 0.053 0.000 0.985 206 V HN 1.096 nan 8.190 nan 0.000 0.436 207 G N 2.642 111.457 108.800 0.024 0.000 2.531 207 G HA2 0.772 4.732 3.960 -0.001 0.000 0.313 207 G HA3 0.772 4.732 3.960 -0.001 0.000 0.313 207 G C -0.601 174.307 174.900 0.013 0.000 1.238 207 G CA -0.235 44.869 45.100 0.008 0.000 0.994 207 G HN 1.091 nan 8.290 nan 0.000 0.493 208 A N -1.028 121.789 122.820 -0.006 0.000 2.374 208 A HA 0.826 5.145 4.320 -0.001 0.000 0.317 208 A C -0.262 177.309 177.584 -0.022 0.000 1.094 208 A CA -0.372 51.660 52.037 -0.008 0.000 0.765 208 A CB 1.696 20.681 19.000 -0.025 0.000 1.268 208 A HN 1.936 nan 8.150 nan 0.000 0.438 209 V N -0.540 119.368 119.914 -0.010 0.000 3.102 209 V HA 0.802 4.922 4.120 -0.001 0.000 0.312 209 V C -0.539 175.476 176.094 -0.132 0.000 1.135 209 V CA -0.729 61.545 62.300 -0.043 0.000 1.022 209 V CB 1.761 33.589 31.823 0.008 0.000 1.056 209 V HN 0.999 nan 8.190 nan 0.000 0.436 210 D N 0.407 120.707 120.400 -0.166 0.000 2.478 210 D HA 0.294 4.933 4.640 -0.001 0.000 0.269 210 D C 0.481 176.612 176.300 -0.282 0.000 1.232 210 D CA -0.554 53.276 54.000 -0.284 0.000 1.059 210 D CB 0.313 41.011 40.800 -0.169 0.000 1.104 210 D HN 0.361 nan 8.370 nan 0.000 0.566 211 F N -0.747 119.178 119.950 -0.041 0.000 2.661 211 F HA 0.067 4.593 4.527 -0.001 0.000 0.298 211 F C 1.483 177.218 175.800 -0.107 0.000 1.137 211 F CA 0.348 58.307 58.000 -0.068 0.000 1.454 211 F CB -0.248 38.734 39.000 -0.030 0.000 1.103 211 F HN 0.220 nan 8.300 nan 0.000 0.577 212 D N 0.057 120.479 120.400 0.037 0.000 2.328 212 D HA 0.129 4.768 4.640 -0.001 0.000 0.221 212 D C 1.125 177.387 176.300 -0.064 0.000 1.072 212 D CA 0.318 54.310 54.000 -0.012 0.000 0.850 212 D CB 0.162 40.967 40.800 0.009 0.000 0.922 212 D HN 0.209 nan 8.370 nan 0.000 0.516 213 L N -0.031 121.118 121.223 -0.124 0.000 3.898 213 L HA -0.271 4.069 4.340 -0.001 0.000 0.407 213 L C 0.043 176.952 176.870 0.065 0.000 1.207 213 L CA 0.545 55.300 54.840 -0.142 0.000 0.931 213 L CB -1.651 40.264 42.059 -0.241 0.000 2.014 213 L HN 0.035 nan 8.230 nan 0.000 0.858 214 R N 0.455 120.978 120.500 0.039 0.000 2.349 214 R HA 0.634 4.974 4.340 -0.001 0.000 0.299 214 R C 0.133 176.405 176.300 -0.047 0.000 1.027 214 R CA -0.903 55.244 56.100 0.078 0.000 0.958 214 R CB 1.208 31.532 30.300 0.040 0.000 1.047 214 R HN 0.097 nan 8.270 nan 0.000 0.468 215 L N 1.783 122.890 121.223 -0.193 0.000 2.453 215 L HA -0.022 4.318 4.340 -0.001 0.000 0.272 215 L C 1.205 177.981 176.870 -0.157 0.000 1.182 215 L CA 0.253 54.941 54.840 -0.253 0.000 0.858 215 L CB 1.017 42.793 42.059 -0.471 0.000 1.120 215 L HN 0.766 nan 8.230 nan 0.000 0.474 216 S N 0.551 116.180 115.700 -0.118 0.000 2.388 216 S HA -0.004 4.465 4.470 -0.001 0.000 0.223 216 S C 0.064 174.613 174.600 -0.085 0.000 1.034 216 S CA 0.033 58.180 58.200 -0.089 0.000 0.963 216 S CB -0.131 63.025 63.200 -0.073 0.000 0.827 216 S HN 0.870 nan 8.310 nan 0.000 0.481 223 E N 2.457 122.634 120.200 -0.037 0.000 2.354 223 E HA 0.304 4.654 4.350 -0.001 0.000 0.269 223 E C -0.267 176.318 176.600 -0.025 0.000 1.036 223 E CA 0.166 56.541 56.400 -0.041 0.000 0.876 223 E CB 0.800 30.477 29.700 -0.038 0.000 1.009 223 E HN 0.562 nan 8.360 nan 0.000 0.416 224 E N 2.698 122.884 120.200 -0.024 0.000 2.103 224 E HA 0.263 4.613 4.350 -0.001 0.000 0.254 224 E C 0.001 176.610 176.600 0.016 0.000 0.940 224 E CA -0.257 56.143 56.400 0.000 0.000 0.771 224 E CB 0.379 30.079 29.700 0.000 0.000 1.153 224 E HN 0.397 nan 8.360 nan 0.000 0.428 225 I N -1.253 119.332 120.570 0.026 0.000 2.676 225 I HA 0.394 4.564 4.170 -0.001 0.000 0.309 225 I C 0.219 176.379 176.117 0.072 0.000 0.990 225 I CA -0.593 60.733 61.300 0.042 0.000 1.168 225 I CB 1.687 39.705 38.000 0.030 0.000 1.343 225 I HN 0.132 nan 8.210 nan 0.000 0.482 226 D N 3.464 123.922 120.400 0.096 0.000 2.355 226 D HA 0.367 5.007 4.640 -0.001 0.000 0.206 226 D C 0.179 176.531 176.300 0.087 0.000 1.010 226 D CA 0.950 55.032 54.000 0.136 0.000 0.875 226 D CB 1.669 42.613 40.800 0.240 0.000 0.966 226 D HN 0.554 nan 8.370 nan 0.000 0.512 227 I N 0.282 120.889 120.570 0.062 0.000 2.836 227 I HA 0.083 4.253 4.170 -0.001 0.000 0.298 227 I C -1.891 174.247 176.117 0.034 0.000 1.600 227 I CA -0.840 60.480 61.300 0.034 0.000 0.972 227 I CB 2.161 40.161 38.000 0.000 0.000 1.385 227 I HN -0.258 nan 8.210 nan 0.000 0.520 228 V N 2.793 122.731 119.914 0.040 0.000 2.815 228 V HA 1.074 5.194 4.120 -0.001 0.000 0.314 228 V C -0.418 175.669 176.094 -0.012 0.000 1.064 228 V CA 0.121 62.459 62.300 0.063 0.000 0.952 228 V CB 1.251 33.157 31.823 0.139 0.000 1.020 228 V HN 1.077 nan 8.190 nan 0.000 0.439 229 A N 3.573 126.395 122.820 0.003 0.000 2.567 229 A HA 1.007 5.327 4.320 -0.001 0.000 0.289 229 A C -3.243 174.342 177.584 0.002 0.000 1.177 229 A CA -1.820 50.147 52.037 -0.116 0.000 0.694 229 A CB 1.536 20.428 19.000 -0.180 0.000 1.292 229 A HN 0.700 nan 8.150 nan 0.000 0.425 230 P HA 0.338 nan 4.420 nan 0.000 0.271 230 P C 0.488 177.687 177.300 -0.168 0.000 1.220 230 P CA 0.709 63.697 63.100 -0.186 0.000 0.768 230 P CB 0.959 32.541 31.700 -0.197 0.000 0.848 231 G N 1.706 110.412 108.800 -0.157 0.000 3.581 231 G HA2 0.195 4.155 3.960 -0.001 0.000 0.248 231 G HA3 0.195 4.155 3.960 -0.001 0.000 0.248 231 G C -0.503 174.337 174.900 -0.101 0.000 1.037 231 G CA 0.090 45.155 45.100 -0.059 0.000 0.902 231 G HN 0.391 nan 8.290 nan 0.000 0.512 232 V N 1.067 120.831 119.914 -0.250 0.000 2.384 232 V HA 0.676 4.796 4.120 -0.001 0.000 0.287 232 V C 1.081 177.064 176.094 -0.186 0.000 1.020 232 V CA 0.203 62.376 62.300 -0.212 0.000 0.850 232 V CB 0.795 32.487 31.823 -0.219 0.000 0.987 232 V HN 0.792 nan 8.190 nan 0.000 0.436 233 G N 5.159 113.960 108.800 0.002 0.000 2.256 233 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.272 233 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.272 233 G C -0.206 174.840 174.900 0.244 0.000 1.076 233 G CA -0.398 44.779 45.100 0.129 0.000 0.882 233 G HN 0.491 nan 8.290 nan 0.000 0.497 234 I N 0.751 121.444 120.570 0.206 0.000 2.301 234 I HA 0.243 4.413 4.170 -0.001 0.000 0.292 234 I C 0.872 177.177 176.117 0.314 0.000 1.046 234 I CA -0.648 60.835 61.300 0.305 0.000 1.282 234 I CB 0.768 38.964 38.000 0.326 0.000 1.409 234 I HN 0.136 nan 8.210 nan 0.000 0.484 235 K N 4.294 124.842 120.400 0.246 0.000 2.276 235 K HA 0.465 4.784 4.320 -0.001 0.000 0.283 235 K C 0.180 176.830 176.600 0.084 0.000 1.044 235 K CA -0.077 56.326 56.287 0.192 0.000 0.944 235 K CB 1.374 33.947 32.500 0.122 0.000 1.012 235 K HN 0.601 nan 8.250 nan 0.000 0.472 236 S N 0.829 116.546 115.700 0.028 0.000 2.790 236 S HA 0.319 4.788 4.470 -0.001 0.000 0.292 236 S C -0.968 173.669 174.600 0.062 0.000 1.197 236 S CA -0.809 57.277 58.200 -0.189 0.000 0.851 236 S CB 0.890 63.570 63.200 -0.867 0.000 1.217 236 S HN 0.685 nan 8.310 nan 0.000 0.526 237 T N 0.401 114.908 114.554 -0.079 0.000 2.906 237 T HA 0.457 4.806 4.350 -0.001 0.000 0.320 237 T C -0.646 174.063 174.700 0.014 0.000 1.088 237 T CA 0.319 62.285 62.100 -0.224 0.000 1.120 237 T CB 0.325 68.805 68.868 -0.647 0.000 1.000 237 T HN 0.584 nan 8.240 nan 0.000 0.550 238 Y N 0.191 120.393 120.300 -0.163 0.000 2.900 238 Y HA 0.519 5.069 4.550 -0.001 0.000 0.318 238 Y C -0.504 175.416 175.900 0.034 0.000 1.457 238 Y CA -1.773 56.323 58.100 -0.006 0.000 1.082 238 Y CB 0.966 39.469 38.460 0.070 0.000 1.419 238 Y HN 0.785 nan 8.280 nan 0.000 0.459 239 L N 2.301 123.323 121.223 -0.334 0.000 2.492 239 L HA 0.047 4.387 4.340 -0.001 0.000 0.280 239 L C -0.034 176.814 176.870 -0.037 0.000 1.240 239 L CA 0.887 55.611 54.840 -0.193 0.000 0.831 239 L CB 0.008 41.889 42.059 -0.297 0.000 1.100 239 L HN 0.733 nan 8.230 nan 0.000 0.505 240 D N 0.601 120.967 120.400 -0.056 0.000 2.837 240 D HA -0.191 4.449 4.640 -0.001 0.000 0.230 240 D C 0.498 176.733 176.300 -0.108 0.000 1.152 240 D CA 1.060 55.025 54.000 -0.059 0.000 0.736 240 D CB -1.299 39.491 40.800 -0.016 0.000 1.084 240 D HN 0.748 nan 8.370 nan 0.000 0.429 241 S N -2.649 112.926 115.700 -0.209 0.000 3.561 241 S HA -0.149 4.320 4.470 -0.001 0.000 0.318 241 S C 0.910 175.262 174.600 -0.413 0.000 1.181 241 S CA 1.154 59.036 58.200 -0.530 0.000 0.916 241 S CB -1.219 61.743 63.200 -0.397 0.000 0.966 241 S HN 0.934 nan 8.310 nan 0.000 0.550 242 G N -0.969 107.707 108.800 -0.206 0.000 3.212 242 G HA2 0.772 4.732 3.960 -0.001 0.000 0.188 242 G HA3 0.772 4.732 3.960 -0.001 0.000 0.188 242 G C -1.101 173.517 174.900 -0.471 0.000 1.254 242 G CA -0.726 44.263 45.100 -0.184 0.000 0.957 242 G HN 0.285 nan 8.290 nan 0.000 0.596 243 Y N -1.394 119.054 120.300 0.247 0.000 2.571 243 Y HA 0.685 5.235 4.550 -0.001 0.000 0.341 243 Y C 0.158 176.133 175.900 0.124 0.000 1.076 243 Y CA -0.642 57.577 58.100 0.197 0.000 1.029 243 Y CB 2.435 40.971 38.460 0.127 0.000 1.308 243 Y HN 0.795 nan 8.280 nan 0.000 0.461 244 A N 1.151 124.104 122.820 0.222 0.000 2.515 244 A HA 0.662 4.981 4.320 -0.001 0.000 0.298 244 A C -1.586 176.065 177.584 0.111 0.000 1.059 244 A CA -0.829 51.188 52.037 -0.033 0.000 0.698 244 A CB 1.900 20.524 19.000 -0.628 0.000 1.289 244 A HN 0.728 nan 8.150 nan 0.000 0.404 245 E N 2.191 122.413 120.200 0.037 0.000 2.092 245 E HA 0.602 4.952 4.350 -0.001 0.000 0.271 245 E C -1.464 175.134 176.600 -0.004 0.000 0.919 245 E CA -0.338 56.114 56.400 0.088 0.000 0.760 245 E CB 0.604 30.356 29.700 0.087 0.000 1.106 245 E HN 0.593 nan 8.360 nan 0.000 0.408 246 L N 2.564 123.765 121.223 -0.038 0.000 2.333 246 L HA 0.579 4.918 4.340 -0.001 0.000 0.269 246 L C -0.391 176.476 176.870 -0.005 0.000 1.010 246 L CA -1.018 53.759 54.840 -0.104 0.000 0.818 246 L CB 2.240 44.064 42.059 -0.393 0.000 1.306 246 L HN 0.431 nan 8.230 nan 0.000 0.430 247 S N 0.319 116.037 115.700 0.029 0.000 2.614 247 S HA 0.893 5.363 4.470 -0.001 0.000 0.288 247 S C -0.286 174.344 174.600 0.051 0.000 1.137 247 S CA -0.658 57.556 58.200 0.025 0.000 0.992 247 S CB 2.003 65.209 63.200 0.009 0.000 1.026 247 S HN 0.980 nan 8.310 nan 0.000 0.486 248 G N 0.903 109.721 108.800 0.029 0.000 2.355 248 G HA2 0.367 4.327 3.960 -0.001 0.000 0.296 248 G HA3 0.367 4.327 3.960 -0.001 0.000 0.296 248 G C 0.270 175.175 174.900 0.008 0.000 1.507 248 G CA -0.504 44.618 45.100 0.037 0.000 0.823 248 G HN 0.383 nan 8.290 nan 0.000 0.569 249 T N 1.055 115.600 114.554 -0.013 0.000 2.699 249 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 249 T C 2.668 177.372 174.700 0.006 0.000 1.036 249 T CA 2.684 64.772 62.100 -0.020 0.000 1.147 249 T CB -0.303 68.536 68.868 -0.048 0.000 0.862 249 T HN 1.173 nan 8.240 nan 0.000 0.446 250 A N 0.509 123.335 122.820 0.010 0.000 2.209 250 A HA 0.104 4.424 4.320 -0.001 0.000 0.212 250 A C 1.995 179.629 177.584 0.083 0.000 1.158 250 A CA 0.842 52.905 52.037 0.043 0.000 0.742 250 A CB -0.605 18.418 19.000 0.039 0.000 0.790 250 A HN 0.349 nan 8.150 nan 0.000 0.472 251 M N -0.537 119.107 119.600 0.073 0.000 2.394 251 M HA 0.053 4.532 4.480 -0.001 0.000 0.264 251 M C 2.247 178.673 176.300 0.210 0.000 1.073 251 M CA 1.216 56.589 55.300 0.123 0.000 1.111 251 M CB -0.552 32.119 32.600 0.117 0.000 1.401 251 M HN 0.430 nan 8.290 nan 0.000 0.448 252 A N -0.072 122.841 122.820 0.154 0.000 1.855 252 A HA 0.039 4.359 4.320 -0.001 0.000 0.215 252 A C 2.421 180.132 177.584 0.211 0.000 1.191 252 A CA 1.787 53.932 52.037 0.180 0.000 0.613 252 A CB -1.227 17.810 19.000 0.062 0.000 0.829 252 A HN 0.434 nan 8.150 nan 0.000 0.442 253 A N 0.423 123.320 122.820 0.129 0.000 1.903 253 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 253 A C 0.251 177.892 177.584 0.094 0.000 1.191 253 A CA 2.207 54.304 52.037 0.100 0.000 0.638 253 A CB -1.903 17.147 19.000 0.084 0.000 0.823 253 A HN 0.454 nan 8.150 nan 0.000 0.451 254 P HA -0.146 nan 4.420 nan 0.000 0.218 254 P C 0.702 177.978 177.300 -0.040 0.000 1.148 254 P CA 1.627 64.717 63.100 -0.017 0.000 0.822 254 P CB -0.218 31.427 31.700 -0.092 0.000 0.784 255 H N -1.437 117.645 119.070 0.021 0.000 2.352 255 H HA -0.095 4.461 4.556 -0.001 0.000 0.299 255 H C 1.837 177.166 175.328 0.001 0.000 1.097 255 H CA 1.289 57.346 56.048 0.014 0.000 1.311 255 H CB -1.083 28.682 29.762 0.005 0.000 1.377 255 H HN -0.090 nan 8.280 nan 0.000 0.504 256 V N 0.658 120.645 119.914 0.123 0.000 2.343 256 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 256 V C 2.589 178.717 176.094 0.057 0.000 1.051 256 V CA 1.596 63.934 62.300 0.063 0.000 1.036 256 V CB -1.033 30.820 31.823 0.049 0.000 0.654 256 V HN 0.594 nan 8.190 nan 0.000 0.451 257 A N 0.677 123.529 122.820 0.054 0.000 1.883 257 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 257 A C 2.434 180.040 177.584 0.038 0.000 1.186 257 A CA 2.103 54.166 52.037 0.044 0.000 0.624 257 A CB -1.303 17.717 19.000 0.034 0.000 0.822 257 A HN 0.525 nan 8.150 nan 0.000 0.444 258 G N -0.586 108.233 108.800 0.032 0.000 2.421 258 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.216 258 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.216 258 G C 1.778 176.718 174.900 0.067 0.000 1.171 258 G CA 1.527 46.652 45.100 0.042 0.000 0.775 258 G HN 0.849 nan 8.290 nan 0.000 0.543 259 A N 0.619 123.480 122.820 0.069 0.000 1.917 259 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 259 A C 2.444 180.060 177.584 0.053 0.000 1.182 259 A CA 1.477 53.551 52.037 0.061 0.000 0.633 259 A CB -0.468 18.552 19.000 0.034 0.000 0.819 259 A HN 0.373 nan 8.150 nan 0.000 0.448 260 L N -0.991 120.262 121.223 0.049 0.000 2.083 260 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 260 L C 3.106 180.006 176.870 0.051 0.000 1.083 260 L CA 1.006 55.875 54.840 0.048 0.000 0.752 260 L CB -0.498 41.592 42.059 0.052 0.000 0.899 260 L HN 0.467 nan 8.230 nan 0.000 0.433 261 A N 0.158 123.009 122.820 0.052 0.000 1.902 261 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 261 A C 2.213 179.834 177.584 0.060 0.000 1.181 261 A CA 1.491 53.559 52.037 0.051 0.000 0.623 261 A CB -0.673 18.353 19.000 0.044 0.000 0.818 261 A HN 0.373 nan 8.150 nan 0.000 0.443 262 L N -0.818 120.450 121.223 0.076 0.000 2.027 262 L HA -0.157 4.183 4.340 -0.001 0.000 0.206 262 L C 2.493 179.408 176.870 0.074 0.000 1.074 262 L CA 1.330 56.226 54.840 0.093 0.000 0.745 262 L CB -0.599 41.536 42.059 0.126 0.000 0.898 262 L HN 0.345 nan 8.230 nan 0.000 0.433 263 I N -0.132 120.475 120.570 0.062 0.000 2.315 263 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 263 I C 2.430 178.583 176.117 0.061 0.000 1.117 263 I CA 1.313 62.646 61.300 0.055 0.000 1.404 263 I CB -0.139 37.884 38.000 0.039 0.000 1.071 263 I HN 0.161 nan 8.210 nan 0.000 0.419 264 I N 0.778 121.382 120.570 0.056 0.000 2.226 264 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 264 I C 2.171 178.325 176.117 0.062 0.000 1.100 264 I CA 1.264 62.596 61.300 0.054 0.000 1.374 264 I CB -0.478 37.549 38.000 0.046 0.000 1.057 264 I HN 0.291 nan 8.210 nan 0.000 0.413 265 N N 0.825 119.561 118.700 0.060 0.000 2.106 265 N HA -0.086 4.654 4.740 -0.001 0.000 0.188 265 N C 1.946 177.496 175.510 0.066 0.000 1.029 265 N CA 1.179 54.265 53.050 0.059 0.000 0.848 265 N CB -0.405 38.116 38.487 0.055 0.000 1.007 265 N HN 0.260 nan 8.380 nan 0.000 0.423 266 L N 0.477 121.741 121.223 0.070 0.000 1.989 266 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 266 L C 2.353 179.277 176.870 0.090 0.000 1.071 266 L CA 1.555 56.437 54.840 0.068 0.000 0.749 266 L CB -0.540 41.557 42.059 0.063 0.000 0.890 266 L HN 0.143 nan 8.230 nan 0.000 0.431 267 A N -0.525 122.369 122.820 0.123 0.000 1.898 267 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 267 A C 2.152 179.897 177.584 0.268 0.000 1.181 267 A CA 1.432 53.603 52.037 0.224 0.000 0.620 267 A CB -0.420 18.703 19.000 0.205 0.000 0.819 267 A HN 0.439 nan 8.150 nan 0.000 0.442 268 E N -0.219 120.077 120.200 0.160 0.000 2.150 268 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 268 E C 1.271 177.945 176.600 0.123 0.000 0.985 268 E CA 1.001 57.487 56.400 0.143 0.000 0.814 268 E CB -0.165 29.585 29.700 0.083 0.000 0.752 268 E HN 0.507 nan 8.360 nan 0.000 0.466 269 D N 0.602 121.056 120.400 0.090 0.000 2.117 269 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 269 D C 1.853 178.174 176.300 0.036 0.000 0.987 269 D CA 1.243 55.277 54.000 0.056 0.000 0.829 269 D CB -0.188 40.637 40.800 0.041 0.000 0.961 269 D HN 0.148 nan 8.370 nan 0.000 0.460 270 A N -0.038 122.799 122.820 0.027 0.000 1.873 270 A HA -0.111 4.209 4.320 -0.001 0.000 0.215 270 A C 1.936 179.422 177.584 -0.164 0.000 1.186 270 A CA 0.916 52.896 52.037 -0.095 0.000 0.616 270 A CB -0.898 17.998 19.000 -0.174 0.000 0.823 270 A HN 0.178 nan 8.150 nan 0.000 0.442 271 F N -0.664 119.295 119.950 0.014 0.000 2.615 271 F HA 0.124 4.651 4.527 -0.000 0.000 0.297 271 F C 0.831 176.638 175.800 0.012 0.000 1.124 271 F CA 0.969 58.977 58.000 0.014 0.000 1.451 271 F CB -0.097 38.911 39.000 0.014 0.000 1.103 271 F HN 0.136 nan 8.300 nan 0.000 0.569 272 K N 1.140 121.630 120.400 0.149 0.000 3.077 272 K HA -0.249 4.070 4.320 -0.001 0.000 0.264 272 K C -0.419 176.237 176.600 0.093 0.000 1.008 272 K CA 0.673 57.016 56.287 0.093 0.000 0.740 272 K CB -1.669 30.864 32.500 0.055 0.000 1.273 272 K HN 0.530 nan 8.250 nan 0.000 0.477 273 R N -2.612 117.952 120.500 0.107 0.000 2.664 273 R HA 0.366 4.706 4.340 -0.001 0.000 0.266 273 R C -1.116 175.215 176.300 0.052 0.000 1.046 273 R CA -1.015 55.127 56.100 0.070 0.000 0.885 273 R CB 0.844 31.186 30.300 0.069 0.000 1.254 273 R HN -0.076 nan 8.270 nan 0.000 0.465 274 S N 1.971 117.686 115.700 0.025 0.000 2.549 274 S HA 0.208 4.678 4.470 -0.001 0.000 0.286 274 S C 0.085 174.675 174.600 -0.015 0.000 1.314 274 S CA -0.257 57.948 58.200 0.008 0.000 1.062 274 S CB 0.179 63.379 63.200 0.000 0.000 0.865 274 S HN 0.301 nan 8.310 nan 0.000 0.498 275 L N 2.689 123.897 121.223 -0.025 0.000 2.334 275 L HA 0.441 4.780 4.340 -0.001 0.000 0.276 275 L C 0.726 177.571 176.870 -0.041 0.000 1.014 275 L CA -0.726 54.076 54.840 -0.062 0.000 0.815 275 L CB 1.821 43.828 42.059 -0.087 0.000 1.268 275 L HN 0.727 nan 8.230 nan 0.000 0.428 276 S N 0.252 115.923 115.700 -0.049 0.000 2.608 276 S HA 0.053 4.523 4.470 -0.001 0.000 0.261 276 S C 0.866 175.457 174.600 -0.014 0.000 1.314 276 S CA -0.438 57.743 58.200 -0.032 0.000 0.992 276 S CB 1.287 64.467 63.200 -0.033 0.000 0.935 276 S HN 0.755 nan 8.310 nan 0.000 0.564 277 E N 0.860 121.057 120.200 -0.006 0.000 2.153 277 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 277 E C 1.659 178.286 176.600 0.046 0.000 0.988 277 E CA 1.581 57.991 56.400 0.017 0.000 0.811 277 E CB -0.794 28.907 29.700 0.002 0.000 0.746 277 E HN 0.810 nan 8.360 nan 0.000 0.466 278 T N 1.147 115.717 114.554 0.027 0.000 2.684 278 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 278 T C 1.659 176.411 174.700 0.086 0.000 1.036 278 T CA 1.701 63.836 62.100 0.057 0.000 1.148 278 T CB -0.165 68.716 68.868 0.021 0.000 0.863 278 T HN 0.323 nan 8.240 nan 0.000 0.436 279 E N 0.305 120.512 120.200 0.012 0.000 2.106 279 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 279 E C 2.201 178.794 176.600 -0.012 0.000 0.984 279 E CA 0.658 57.038 56.400 -0.034 0.000 0.806 279 E CB -0.100 29.526 29.700 -0.124 0.000 0.750 279 E HN 0.315 nan 8.360 nan 0.000 0.458 280 I N 0.626 121.207 120.570 0.018 0.000 2.286 280 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 280 I C 2.297 178.458 176.117 0.073 0.000 1.115 280 I CA 1.372 62.695 61.300 0.038 0.000 1.392 280 I CB -1.048 36.979 38.000 0.045 0.000 1.065 280 I HN 0.201 nan 8.210 nan 0.000 0.418 281 Y N 2.164 122.462 120.300 -0.003 0.000 2.128 281 Y HA -0.251 4.298 4.550 -0.000 0.000 0.284 281 Y C 2.594 178.498 175.900 0.008 0.000 1.154 281 Y CA 2.002 60.106 58.100 0.008 0.000 1.149 281 Y CB -0.369 38.098 38.460 0.012 0.000 0.976 281 Y HN 0.113 nan 8.280 nan 0.000 0.505 282 A N 0.198 122.997 122.820 -0.034 0.000 1.902 282 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 282 A C 2.061 179.576 177.584 -0.116 0.000 1.181 282 A CA 1.803 53.774 52.037 -0.110 0.000 0.623 282 A CB -0.631 18.365 19.000 -0.006 0.000 0.818 282 A HN 0.574 nan 8.150 nan 0.000 0.443 283 Q N -0.952 118.814 119.800 -0.057 0.000 2.224 283 Q HA -0.115 4.225 4.340 -0.001 0.000 0.203 283 Q C 2.018 177.989 176.000 -0.049 0.000 0.970 283 Q CA 1.152 56.941 55.803 -0.023 0.000 0.865 283 Q CB -0.564 28.189 28.738 0.025 0.000 0.922 283 Q HN 0.615 nan 8.270 nan 0.000 0.445 284 L N -0.038 121.127 121.223 -0.095 0.000 2.005 284 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 284 L C 2.176 178.947 176.870 -0.164 0.000 1.072 284 L CA 1.345 56.117 54.840 -0.113 0.000 0.744 284 L CB -0.708 41.285 42.059 -0.110 0.000 0.895 284 L HN -0.076 nan 8.230 nan 0.000 0.433 285 V N 0.895 120.636 119.914 -0.288 0.000 2.469 285 V HA -0.277 3.843 4.120 -0.001 0.000 0.251 285 V C 2.626 178.641 176.094 -0.131 0.000 1.064 285 V CA 2.090 64.236 62.300 -0.257 0.000 1.066 285 V CB -0.997 30.596 31.823 -0.383 0.000 0.667 285 V HN 0.664 nan 8.190 nan 0.000 0.461 286 R N 0.538 120.980 120.500 -0.097 0.000 2.313 286 R HA 0.061 4.401 4.340 -0.001 0.000 0.199 286 R C 1.428 177.707 176.300 -0.036 0.000 0.958 286 R CA 0.571 56.643 56.100 -0.047 0.000 1.047 286 R CB -0.092 30.197 30.300 -0.019 0.000 0.955 286 R HN 0.362 nan 8.270 nan 0.000 0.481 287 R N 0.517 120.986 120.500 -0.051 0.000 2.700 287 R HA 0.342 4.681 4.340 -0.001 0.000 0.377 287 R C -0.867 175.400 176.300 -0.055 0.000 1.130 287 R CA -0.051 56.023 56.100 -0.043 0.000 1.055 287 R CB 1.721 31.998 30.300 -0.038 0.000 1.387 287 R HN 0.162 nan 8.270 nan 0.000 0.580 288 A N 0.462 123.253 122.820 -0.047 0.000 2.331 288 A HA 0.548 4.868 4.320 -0.001 0.000 0.320 288 A C -0.398 177.193 177.584 0.012 0.000 1.138 288 A CA -0.450 51.569 52.037 -0.030 0.000 0.790 288 A CB 1.379 20.357 19.000 -0.036 0.000 1.206 288 A HN 0.038 nan 8.150 nan 0.000 0.470 289 T N 5.034 119.624 114.554 0.060 0.000 2.756 289 T HA 0.514 4.863 4.350 -0.001 0.000 0.290 289 T C -2.713 172.044 174.700 0.096 0.000 0.985 289 T CA -0.938 61.204 62.100 0.071 0.000 0.955 289 T CB 1.100 70.020 68.868 0.086 0.000 0.930 289 T HN 0.415 nan 8.240 nan 0.000 0.451 290 P HA 0.227 nan 4.420 nan 0.000 0.268 290 P C 0.557 177.878 177.300 0.036 0.000 1.204 290 P CA -0.146 62.992 63.100 0.064 0.000 0.768 290 P CB 0.608 32.330 31.700 0.037 0.000 0.842 291 I N 1.377 121.972 120.570 0.042 0.000 2.406 291 I HA 0.015 4.184 4.170 -0.001 0.000 0.249 291 I C 1.572 177.554 176.117 -0.225 0.000 1.122 291 I CA 1.438 62.697 61.300 -0.069 0.000 1.431 291 I CB -0.409 37.582 38.000 -0.015 0.000 1.087 291 I HN 0.658 nan 8.210 nan 0.000 0.424 292 G N -0.291 108.385 108.800 -0.206 0.000 2.173 292 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.142 292 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.142 292 G C 0.101 174.809 174.900 -0.321 0.000 1.019 292 G CA -0.673 44.273 45.100 -0.257 0.000 0.699 292 G HN 0.092 nan 8.290 nan 0.000 0.495 293 F N 1.602 121.553 119.950 0.003 0.000 2.190 293 F HA 0.704 5.230 4.527 -0.001 0.000 0.286 293 F C 1.585 177.390 175.800 0.008 0.000 1.025 293 F CA 0.312 58.314 58.000 0.003 0.000 1.135 293 F CB -0.255 38.747 39.000 0.004 0.000 1.748 293 F HN 0.119 nan 8.300 nan 0.000 0.542 294 T N -1.831 112.863 114.554 0.232 0.000 2.927 294 T HA 0.579 4.929 4.350 -0.001 0.000 0.281 294 T C 0.704 175.475 174.700 0.117 0.000 0.998 294 T CA -0.323 61.852 62.100 0.125 0.000 1.019 294 T CB 1.410 70.330 68.868 0.087 0.000 1.061 294 T HN 0.627 nan 8.240 nan 0.000 0.518 295 A N -0.115 122.755 122.820 0.082 0.000 2.067 295 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 295 A C 2.316 179.936 177.584 0.061 0.000 1.158 295 A CA 1.412 53.493 52.037 0.074 0.000 0.661 295 A CB -0.975 18.062 19.000 0.061 0.000 0.801 295 A HN 0.959 nan 8.150 nan 0.000 0.452 296 Q N -0.536 119.295 119.800 0.051 0.000 2.124 296 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 296 Q C 2.095 178.108 176.000 0.021 0.000 0.977 296 Q CA 1.519 57.342 55.803 0.034 0.000 0.850 296 Q CB -0.225 28.529 28.738 0.027 0.000 0.901 296 Q HN 0.634 nan 8.270 nan 0.000 0.429 297 A N 0.893 123.728 122.820 0.024 0.000 1.984 297 A HA -0.107 4.213 4.320 -0.001 0.000 0.214 297 A C 1.407 178.978 177.584 -0.022 0.000 1.173 297 A CA 1.173 53.195 52.037 -0.025 0.000 0.673 297 A CB -0.065 18.901 19.000 -0.056 0.000 0.830 297 A HN 0.610 nan 8.150 nan 0.000 0.453 298 E N -1.602 118.632 120.200 0.057 0.000 2.630 298 E HA 0.428 4.777 4.350 -0.001 0.000 0.218 298 E C 0.996 177.648 176.600 0.086 0.000 0.977 298 E CA 0.181 56.634 56.400 0.088 0.000 1.038 298 E CB -0.196 29.627 29.700 0.204 0.000 1.051 298 E HN 0.588 nan 8.360 nan 0.000 0.487 299 G N 2.785 111.627 108.800 0.069 0.000 2.596 299 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.295 299 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.295 299 G C 0.560 175.503 174.900 0.071 0.000 1.240 299 G CA 0.334 45.476 45.100 0.070 0.000 0.985 299 G HN 0.320 nan 8.290 nan 0.000 0.555 300 N N 3.030 121.765 118.700 0.058 0.000 2.512 300 N HA 0.245 4.985 4.740 -0.001 0.000 0.183 300 N C 1.295 176.836 175.510 0.051 0.000 1.073 300 N CA 2.058 55.132 53.050 0.039 0.000 0.911 300 N CB 0.271 38.757 38.487 -0.002 0.000 0.964 300 N HN 1.768 nan 8.380 nan 0.000 0.447 301 G N 0.619 109.468 108.800 0.081 0.000 2.352 301 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.324 301 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.324 301 G C -1.390 173.602 174.900 0.153 0.000 1.249 301 G CA -0.844 44.333 45.100 0.128 0.000 1.053 301 G HN 0.091 nan 8.290 nan 0.000 0.492 302 F N 0.934 120.901 119.950 0.029 0.000 2.410 302 F HA 0.670 5.197 4.527 -0.001 0.000 0.348 302 F C 0.760 176.562 175.800 0.004 0.000 1.106 302 F CA -0.991 57.020 58.000 0.018 0.000 1.163 302 F CB 1.167 40.181 39.000 0.022 0.000 1.129 302 F HN 0.565 nan 8.300 nan 0.000 0.516 303 L N 6.307 127.075 121.223 -0.758 0.000 2.660 303 L HA 0.157 4.496 4.340 -0.001 0.000 0.272 303 L C 0.026 176.618 176.870 -0.462 0.000 1.194 303 L CA 0.779 55.302 54.840 -0.529 0.000 0.945 303 L CB -0.248 41.523 42.059 -0.481 0.000 1.212 303 L HN 0.762 nan 8.230 nan 0.000 0.490 304 T N 2.599 117.055 114.554 -0.162 0.000 3.135 304 T HA 0.305 4.655 4.350 -0.001 0.000 0.357 304 T C 1.047 175.720 174.700 -0.045 0.000 1.112 304 T CA -0.622 61.452 62.100 -0.043 0.000 1.290 304 T CB 0.018 68.916 68.868 0.049 0.000 1.018 304 T HN 0.531 nan 8.240 nan 0.000 0.527 305 L N 1.009 122.199 121.223 -0.055 0.000 2.191 305 L HA 0.045 4.385 4.340 -0.001 0.000 0.212 305 L C 1.872 178.723 176.870 -0.031 0.000 1.103 305 L CA 1.145 55.959 54.840 -0.043 0.000 0.769 305 L CB -0.023 42.009 42.059 -0.045 0.000 0.908 305 L HN 0.574 nan 8.230 nan 0.000 0.438 306 D N -0.702 119.678 120.400 -0.033 0.000 2.358 306 D HA -0.017 4.623 4.640 -0.001 0.000 0.224 306 D C 1.885 178.172 176.300 -0.022 0.000 1.123 306 D CA 0.060 54.043 54.000 -0.028 0.000 0.833 306 D CB 0.239 41.017 40.800 -0.037 0.000 0.946 306 D HN 0.134 nan 8.370 nan 0.000 0.505 307 L N -0.241 120.970 121.223 -0.019 0.000 2.079 307 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 307 L C 1.702 178.557 176.870 -0.025 0.000 1.081 307 L CA 1.087 55.915 54.840 -0.019 0.000 0.752 307 L CB -0.058 41.991 42.059 -0.016 0.000 0.896 307 L HN 0.000 nan 8.230 nan 0.000 0.433 308 V N 0.047 119.949 119.914 -0.020 0.000 2.427 308 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 308 V C 2.316 178.393 176.094 -0.029 0.000 1.051 308 V CA 1.691 63.978 62.300 -0.022 0.000 1.048 308 V CB -0.335 31.484 31.823 -0.007 0.000 0.666 308 V HN 0.442 nan 8.190 nan 0.000 0.456 309 E N -0.067 120.118 120.200 -0.025 0.000 2.110 309 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 309 E C 2.414 178.994 176.600 -0.034 0.000 0.988 309 E CA 1.083 57.468 56.400 -0.026 0.000 0.804 309 E CB -0.224 29.464 29.700 -0.020 0.000 0.745 309 E HN 0.448 nan 8.360 nan 0.000 0.458 310 R N 0.210 120.689 120.500 -0.036 0.000 2.115 310 R HA -0.007 4.332 4.340 -0.001 0.000 0.226 310 R C 2.312 178.575 176.300 -0.061 0.000 1.100 310 R CA 1.233 57.308 56.100 -0.042 0.000 0.980 310 R CB -0.311 29.968 30.300 -0.036 0.000 0.875 310 R HN 0.360 nan 8.270 nan 0.000 0.445 311 I N -1.904 118.622 120.570 -0.073 0.000 3.428 311 I HA 0.086 4.255 4.170 -0.001 0.000 0.286 311 I C 0.032 176.055 176.117 -0.157 0.000 1.287 311 I CA 0.260 61.490 61.300 -0.117 0.000 1.396 311 I CB 0.118 38.051 38.000 -0.111 0.000 1.062 311 I HN -0.253 nan 8.210 nan 0.000 0.471 312 T N 2.783 117.276 114.554 -0.102 0.000 2.853 312 T HA 0.366 4.716 4.350 -0.001 0.000 0.298 312 T C 1.184 175.834 174.700 -0.083 0.000 0.978 312 T CA 0.877 62.926 62.100 -0.084 0.000 1.152 312 T CB 0.782 69.628 68.868 -0.036 0.000 0.914 312 T HN 0.726 nan 8.240 nan 0.000 0.539 313 G N 3.285 112.038 108.800 -0.079 0.000 2.162 313 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.260 313 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.260 313 G C 0.113 174.948 174.900 -0.108 0.000 0.976 313 G CA -0.380 44.745 45.100 0.042 0.000 0.655 313 G HN 0.639 nan 8.290 nan 0.000 0.533 314 Q N -0.029 119.512 119.800 -0.430 0.000 2.456 314 Q HA 0.606 4.946 4.340 -0.001 0.000 0.234 314 Q C -0.447 175.210 176.000 -0.572 0.000 1.061 314 Q CA 0.036 55.635 55.803 -0.341 0.000 0.896 314 Q CB 0.233 28.824 28.738 -0.245 0.000 1.233 314 Q HN 0.354 nan 8.270 nan 0.000 0.506 315 F N -0.197 119.752 119.950 -0.001 0.000 2.492 315 F HA 0.323 4.850 4.527 -0.001 0.000 0.327 315 F C 1.342 177.142 175.800 -0.000 0.000 1.079 315 F CA -0.661 57.339 58.000 -0.000 0.000 0.967 315 F CB 1.251 40.251 39.000 0.000 0.000 1.169 315 F HN 0.156 nan 8.300 nan 0.000 0.472 316 T N 0.000 114.672 114.554 0.197 0.000 3.816 316 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 316 T CA 0.000 62.165 62.100 0.109 0.000 1.349 316 T CB 0.000 68.926 68.868 0.096 0.000 0.612 316 T HN 0.000 nan 8.240 nan 0.000 0.658