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 3i1n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 I N 0.469 121.016 120.570 -0.038 0.000 3.194 2 I HA 0.775 4.945 4.170 0.000 0.000 0.283 2 I C 0.199 176.198 176.117 -0.196 0.000 1.199 2 I CA 0.051 61.303 61.300 -0.080 0.000 1.328 2 I CB 0.572 38.479 38.000 -0.154 0.000 1.404 2 I HN 0.720 nan 8.210 nan 0.000 0.618 3 G N 3.323 111.804 108.800 -0.532 0.000 2.600 3 G HA2 0.643 4.603 3.960 0.000 0.000 0.303 3 G HA3 0.643 4.603 3.960 0.000 0.000 0.303 3 G C -1.162 173.157 174.900 -0.969 0.000 1.253 3 G CA -0.725 44.134 45.100 -0.401 0.000 0.974 3 G HN 0.447 nan 8.290 nan 0.000 0.483 4 L N -0.610 120.488 121.223 -0.209 0.000 2.331 4 L HA 0.688 5.028 4.340 0.000 0.000 0.268 4 L C 0.127 176.943 176.870 -0.090 0.000 1.015 4 L CA -1.001 53.673 54.840 -0.276 0.000 0.807 4 L CB 2.029 43.882 42.059 -0.344 0.000 1.293 4 L HN 0.262 nan 8.230 nan 0.000 0.451 5 V N 0.219 120.012 119.914 -0.201 0.000 2.513 5 V HA 0.928 5.048 4.120 0.000 0.000 0.299 5 V C 0.295 176.189 176.094 -0.333 0.000 1.035 5 V CA -0.340 61.739 62.300 -0.369 0.000 0.889 5 V CB 1.159 32.488 31.823 -0.823 0.000 0.988 5 V HN 0.872 nan 8.190 nan 0.000 0.440 6 G N 3.018 111.650 108.800 -0.280 0.000 2.921 6 G HA2 0.689 4.649 3.960 0.000 0.000 0.291 6 G HA3 0.689 4.649 3.960 0.000 0.000 0.291 6 G C -1.579 173.238 174.900 -0.139 0.000 1.370 6 G CA -0.672 44.311 45.100 -0.195 0.000 0.847 6 G HN 0.592 nan 8.290 nan 0.000 0.532 7 K N -0.086 120.256 120.400 -0.096 0.000 2.426 7 K HA 0.453 4.773 4.320 0.000 0.000 0.251 7 K C -1.089 175.481 176.600 -0.049 0.000 0.941 7 K CA -0.746 55.506 56.287 -0.058 0.000 0.808 7 K CB 2.155 34.628 32.500 -0.046 0.000 1.265 7 K HN 0.349 nan 8.250 nan 0.000 0.432 8 K N 4.101 124.482 120.400 -0.033 0.000 2.266 8 K HA 0.092 4.412 4.320 0.000 0.000 0.274 8 K C 0.779 177.363 176.600 -0.026 0.000 1.090 8 K CA -0.263 56.006 56.287 -0.030 0.000 0.925 8 K CB 0.908 33.395 32.500 -0.022 0.000 1.225 8 K HN 0.525 nan 8.250 nan 0.000 0.458 9 V N 1.868 121.763 119.914 -0.030 0.000 2.379 9 V HA 0.270 4.390 4.120 0.000 0.000 0.243 9 V C 0.630 176.709 176.094 -0.025 0.000 1.035 9 V CA 1.267 63.550 62.300 -0.027 0.000 1.035 9 V CB -0.753 31.052 31.823 -0.030 0.000 0.673 9 V HN 0.914 nan 8.190 nan 0.000 0.457 10 G N 0.269 109.052 108.800 -0.028 0.000 3.421 10 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 10 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 10 G C -0.635 174.247 174.900 -0.029 0.000 1.056 10 G CA -0.194 44.890 45.100 -0.027 0.000 0.891 10 G HN 1.810 nan 8.290 nan 0.000 0.514 11 M N 0.066 119.647 119.600 -0.032 0.000 4.047 11 M HA 0.113 4.593 4.480 0.000 0.000 0.157 11 M C 0.232 176.507 176.300 -0.043 0.000 1.532 11 M CA 2.009 57.287 55.300 -0.036 0.000 1.097 11 M CB -0.869 31.713 32.600 -0.030 0.000 1.346 11 M HN 2.244 nan 8.290 nan 0.000 0.190 12 T N 3.764 118.284 114.554 -0.057 0.000 2.669 12 T HA 0.682 5.032 4.350 0.000 0.000 0.305 12 T C -1.533 173.100 174.700 -0.112 0.000 1.838 12 T CA -0.664 61.391 62.100 -0.075 0.000 0.978 12 T CB 1.308 70.136 68.868 -0.066 0.000 1.851 12 T HN 0.945 nan 8.240 nan 0.000 0.503 13 R N 1.021 121.419 120.500 -0.169 0.000 2.854 13 R HA 0.873 5.213 4.340 0.000 0.000 0.271 13 R C -1.179 174.942 176.300 -0.299 0.000 0.996 13 R CA -1.002 54.938 56.100 -0.266 0.000 0.961 13 R CB 1.658 31.706 30.300 -0.419 0.000 1.182 13 R HN 0.801 nan 8.270 nan 0.000 0.479 14 I N -0.038 120.357 120.570 -0.292 0.000 2.468 14 I HA 0.424 4.594 4.170 0.000 0.000 0.285 14 I C -1.407 174.582 176.117 -0.212 0.000 1.039 14 I CA -0.989 60.178 61.300 -0.222 0.000 1.074 14 I CB 1.289 39.234 38.000 -0.091 0.000 1.228 14 I HN 0.514 nan 8.210 nan 0.000 0.436 15 F N 4.166 124.116 119.950 -0.001 0.000 2.406 15 F HA 0.509 5.036 4.527 0.000 0.000 0.327 15 F C 1.071 176.871 175.800 -0.001 0.000 1.153 15 F CA 0.105 58.104 58.000 -0.001 0.000 1.218 15 F CB 1.490 40.490 39.000 -0.001 0.000 1.215 15 F HN 0.579 nan 8.300 nan 0.000 0.570 16 T N 0.622 115.310 114.554 0.224 0.000 2.916 16 T HA 0.178 4.528 4.350 0.000 0.000 0.305 16 T C 0.698 175.447 174.700 0.081 0.000 1.119 16 T CA -0.636 61.532 62.100 0.114 0.000 1.008 16 T CB 1.360 70.272 68.868 0.073 0.000 1.129 16 T HN 0.730 nan 8.240 nan 0.000 0.480 17 E N 1.556 121.787 120.200 0.052 0.000 2.330 17 E HA -0.332 4.018 4.350 0.000 0.000 0.239 17 E C 1.223 177.839 176.600 0.026 0.000 1.097 17 E CA 2.814 59.232 56.400 0.030 0.000 1.031 17 E CB -0.300 29.414 29.700 0.023 0.000 0.885 17 E HN 0.926 nan 8.360 nan 0.000 0.479 18 D N -0.478 119.941 120.400 0.031 0.000 2.393 18 D HA -0.056 4.584 4.640 0.000 0.000 0.220 18 D C 0.976 177.295 176.300 0.031 0.000 0.974 18 D CA 1.096 55.112 54.000 0.028 0.000 0.931 18 D CB -0.686 40.132 40.800 0.030 0.000 0.889 18 D HN 0.371 nan 8.370 nan 0.000 0.512 19 G N -0.833 107.991 108.800 0.039 0.000 2.370 19 G HA2 -0.060 3.900 3.960 0.000 0.000 0.295 19 G HA3 -0.060 3.900 3.960 0.000 0.000 0.295 19 G C -0.287 174.661 174.900 0.081 0.000 1.045 19 G CA 0.185 45.308 45.100 0.038 0.000 1.199 19 G HN 0.484 nan 8.290 nan 0.000 0.513 20 V N -0.107 119.891 119.914 0.141 0.000 2.971 20 V HA 0.779 4.899 4.120 0.000 0.000 0.309 20 V C 0.130 176.345 176.094 0.201 0.000 1.130 20 V CA -0.330 62.052 62.300 0.138 0.000 0.964 20 V CB 2.358 34.226 31.823 0.076 0.000 1.029 20 V HN 0.684 nan 8.190 nan 0.000 0.427 21 S N 3.769 119.550 115.700 0.134 0.000 2.532 21 S HA 0.613 5.083 4.470 0.000 0.000 0.318 21 S C -0.535 174.029 174.600 -0.059 0.000 1.083 21 S CA -0.440 57.755 58.200 -0.009 0.000 1.131 21 S CB -0.062 63.122 63.200 -0.027 0.000 0.973 21 S HN 0.483 nan 8.310 nan 0.000 0.468 22 I N 7.028 127.549 120.570 -0.082 0.000 2.352 22 I HA 0.312 4.482 4.170 0.000 0.000 0.290 22 I C -2.176 173.881 176.117 -0.100 0.000 1.036 22 I CA -2.224 59.037 61.300 -0.065 0.000 1.336 22 I CB 1.101 39.075 38.000 -0.044 0.000 1.407 22 I HN 0.372 nan 8.210 nan 0.000 0.497 23 P HA 0.230 nan 4.420 nan 0.000 0.293 23 P C -0.736 176.528 177.300 -0.060 0.000 1.300 23 P CA -0.318 62.734 63.100 -0.080 0.000 0.792 23 P CB 1.337 33.003 31.700 -0.057 0.000 0.925 24 V N 0.526 120.402 119.914 -0.064 0.000 2.914 24 V HA 0.730 4.850 4.120 0.000 0.000 0.314 24 V C -0.472 175.598 176.094 -0.041 0.000 1.084 24 V CA -0.634 61.638 62.300 -0.046 0.000 0.963 24 V CB 1.961 33.755 31.823 -0.048 0.000 1.025 24 V HN 0.362 nan 8.190 nan 0.000 0.432 25 T N 2.825 117.360 114.554 -0.030 0.000 2.767 25 T HA 0.523 4.873 4.350 0.000 0.000 0.284 25 T C -0.139 174.542 174.700 -0.031 0.000 0.973 25 T CA -0.271 61.811 62.100 -0.029 0.000 0.996 25 T CB 1.239 70.094 68.868 -0.022 0.000 0.927 25 T HN 0.754 nan 8.240 nan 0.000 0.456 26 V N 5.684 125.577 119.914 -0.035 0.000 2.356 26 V HA 0.288 4.408 4.120 0.000 0.000 0.258 26 V C 0.231 176.301 176.094 -0.041 0.000 1.065 26 V CA -0.387 61.891 62.300 -0.038 0.000 0.935 26 V CB -0.577 31.224 31.823 -0.037 0.000 1.061 26 V HN 0.767 nan 8.190 nan 0.000 0.484 27 I N 4.019 124.561 120.570 -0.047 0.000 2.336 27 I HA 0.354 4.524 4.170 0.000 0.000 0.292 27 I C 0.496 176.567 176.117 -0.077 0.000 0.991 27 I CA -0.243 61.022 61.300 -0.058 0.000 1.227 27 I CB 1.528 39.493 38.000 -0.058 0.000 1.366 27 I HN 0.610 nan 8.210 nan 0.000 0.466 28 E N 6.156 126.309 120.200 -0.078 0.000 2.259 28 E HA 0.384 4.734 4.350 0.000 0.000 0.281 28 E C -1.400 175.126 176.600 -0.122 0.000 1.027 28 E CA -0.448 55.898 56.400 -0.089 0.000 0.838 28 E CB 1.292 30.951 29.700 -0.069 0.000 1.066 28 E HN 0.368 nan 8.360 nan 0.000 0.401 29 V N 5.606 125.435 119.914 -0.143 0.000 2.380 29 V HA 0.171 4.291 4.120 0.000 0.000 0.272 29 V C -0.531 175.469 176.094 -0.156 0.000 1.011 29 V CA -0.699 61.490 62.300 -0.185 0.000 0.826 29 V CB 1.065 32.721 31.823 -0.278 0.000 1.040 29 V HN 0.721 nan 8.190 nan 0.000 0.441 30 E N 2.395 122.520 120.200 -0.125 0.000 2.349 30 E HA 0.631 4.981 4.350 0.000 0.000 0.262 30 E C 0.525 177.064 176.600 -0.102 0.000 1.088 30 E CA -0.472 55.871 56.400 -0.096 0.000 0.899 30 E CB 1.115 30.774 29.700 -0.068 0.000 1.044 30 E HN 0.753 nan 8.360 nan 0.000 0.420 31 A N 2.786 125.559 122.820 -0.079 0.000 2.561 31 A HA -0.031 4.289 4.320 0.000 0.000 0.251 31 A C -0.335 177.215 177.584 -0.056 0.000 1.062 31 A CA -0.213 51.781 52.037 -0.072 0.000 0.761 31 A CB -0.367 18.604 19.000 -0.048 0.000 0.986 31 A HN 0.478 nan 8.150 nan 0.000 0.510 32 N N 1.846 120.505 118.700 -0.069 0.000 2.497 32 N HA 0.374 5.114 4.740 0.000 0.000 0.271 32 N C -0.230 175.284 175.510 0.006 0.000 1.142 32 N CA 0.201 53.235 53.050 -0.025 0.000 0.965 32 N CB 0.734 39.188 38.487 -0.054 0.000 1.077 32 N HN 0.605 nan 8.380 nan 0.000 0.462 33 R N 0.400 120.936 120.500 0.060 0.000 2.445 33 R HA 0.428 4.768 4.340 0.000 0.000 0.308 33 R C -0.507 175.858 176.300 0.108 0.000 0.961 33 R CA -1.087 55.054 56.100 0.069 0.000 0.862 33 R CB 1.207 31.553 30.300 0.078 0.000 1.144 33 R HN 0.375 nan 8.270 nan 0.000 0.447 34 V N 0.082 120.043 119.914 0.078 0.000 2.508 34 V HA 0.155 4.275 4.120 0.000 0.000 0.281 34 V C 1.081 177.254 176.094 0.130 0.000 1.041 34 V CA -0.002 62.355 62.300 0.095 0.000 1.016 34 V CB 1.042 32.890 31.823 0.042 0.000 0.984 34 V HN 1.027 nan 8.190 nan 0.000 0.478 35 T N 0.714 115.361 114.554 0.155 0.000 3.022 35 T HA 0.281 4.631 4.350 0.000 0.000 0.250 35 T C 0.424 175.239 174.700 0.192 0.000 1.060 35 T CA 0.448 62.655 62.100 0.177 0.000 1.013 35 T CB 0.027 68.967 68.868 0.119 0.000 0.982 35 T HN 0.849 nan 8.240 nan 0.000 0.508 36 Q N 0.069 119.957 119.800 0.145 0.000 2.438 36 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 36 Q C -2.499 173.541 176.000 0.067 0.000 0.994 36 Q CA -0.706 55.164 55.803 0.112 0.000 0.887 36 Q CB 2.603 31.429 28.738 0.146 0.000 1.432 36 Q HN 0.146 nan 8.270 nan 0.000 0.392 37 V N 4.086 124.018 119.914 0.030 0.000 2.443 37 V HA 0.461 4.581 4.120 0.000 0.000 0.293 37 V C -0.980 175.086 176.094 -0.047 0.000 1.021 37 V CA -0.645 61.657 62.300 0.003 0.000 0.848 37 V CB 1.641 33.475 31.823 0.019 0.000 0.998 37 V HN 0.678 nan 8.190 nan 0.000 0.424 38 K N 3.171 123.503 120.400 -0.114 0.000 2.207 38 K HA 0.782 5.102 4.320 0.000 0.000 0.255 38 K C -1.238 175.234 176.600 -0.214 0.000 0.941 38 K CA -0.814 55.348 56.287 -0.209 0.000 0.825 38 K CB 2.824 35.090 32.500 -0.390 0.000 1.119 38 K HN 0.552 nan 8.250 nan 0.000 0.430 39 D N 2.789 123.092 120.400 -0.161 0.000 2.732 39 D HA 0.129 4.769 4.640 0.000 0.000 0.229 39 D C 1.012 177.264 176.300 -0.081 0.000 1.152 39 D CA -0.642 53.296 54.000 -0.103 0.000 0.854 39 D CB 1.764 42.536 40.800 -0.046 0.000 1.590 39 D HN 0.445 nan 8.370 nan 0.000 0.468 40 L N 2.935 124.134 121.223 -0.041 0.000 2.143 40 L HA -0.345 3.995 4.340 0.000 0.000 0.231 40 L C 2.705 179.569 176.870 -0.010 0.000 1.106 40 L CA 2.864 57.700 54.840 -0.006 0.000 0.827 40 L CB -1.353 40.714 42.059 0.013 0.000 0.915 40 L HN 0.614 nan 8.230 nan 0.000 0.448 41 A N -0.338 122.474 122.820 -0.014 0.000 1.881 41 A HA -0.331 3.989 4.320 0.000 0.000 0.219 41 A C 1.811 179.386 177.584 -0.016 0.000 1.215 41 A CA 2.341 54.371 52.037 -0.011 0.000 0.648 41 A CB -1.080 17.913 19.000 -0.011 0.000 0.832 41 A HN 0.603 nan 8.150 nan 0.000 0.455 42 N N 0.294 118.976 118.700 -0.030 0.000 3.259 42 N HA 0.274 5.014 4.740 0.000 0.000 0.308 42 N C -1.094 174.393 175.510 -0.038 0.000 1.334 42 N CA 0.086 53.115 53.050 -0.034 0.000 1.202 42 N CB -0.526 37.934 38.487 -0.046 0.000 1.485 42 N HN 0.384 nan 8.380 nan 0.000 0.549 43 D N -0.217 120.175 120.400 -0.014 0.000 10.273 43 D HA -0.154 4.486 4.640 0.000 0.000 0.320 43 D C 0.946 177.264 176.300 0.030 0.000 2.823 43 D CA 2.208 56.216 54.000 0.013 0.000 2.473 43 D CB -0.137 40.678 40.800 0.024 0.000 1.080 43 D HN 0.751 nan 8.370 nan 0.000 0.847 44 G N 1.072 109.926 108.800 0.091 0.000 3.050 44 G HA2 -0.003 3.957 3.960 0.000 0.000 0.234 44 G HA3 -0.003 3.957 3.960 0.000 0.000 0.234 44 G C -0.549 174.513 174.900 0.269 0.000 1.521 44 G CA 0.369 45.619 45.100 0.249 0.000 1.090 44 G HN 1.184 nan 8.290 nan 0.000 0.556 45 Y N 0.698 121.006 120.300 0.013 0.000 2.693 45 Y HA 0.895 5.445 4.550 0.000 0.000 0.331 45 Y C 0.300 176.214 175.900 0.022 0.000 1.092 45 Y CA -1.297 56.813 58.100 0.017 0.000 1.131 45 Y CB 0.506 38.977 38.460 0.017 0.000 1.318 45 Y HN 0.883 nan 8.280 nan 0.000 0.510 46 R N 1.394 121.934 120.500 0.066 0.000 2.387 46 R HA 0.960 5.300 4.340 0.000 0.000 0.314 46 R C -1.474 174.860 176.300 0.057 0.000 0.958 46 R CA -0.680 55.402 56.100 -0.029 0.000 0.846 46 R CB 1.476 31.782 30.300 0.010 0.000 1.147 46 R HN 1.090 nan 8.270 nan 0.000 0.447 47 A N 4.172 126.985 122.820 -0.012 0.000 2.610 47 A HA 0.547 4.867 4.320 0.000 0.000 0.291 47 A C -0.837 176.792 177.584 0.074 0.000 1.086 47 A CA -1.158 50.946 52.037 0.112 0.000 0.677 47 A CB 1.315 20.481 19.000 0.277 0.000 1.278 47 A HN 0.880 nan 8.150 nan 0.000 0.414 48 I N -1.483 119.172 120.570 0.142 0.000 2.525 48 I HA 0.739 4.909 4.170 0.000 0.000 0.301 48 I C -0.301 175.940 176.117 0.207 0.000 0.992 48 I CA -0.644 60.738 61.300 0.136 0.000 1.162 48 I CB 1.807 39.874 38.000 0.111 0.000 1.332 48 I HN 0.819 nan 8.210 nan 0.000 0.458 49 Q N 5.557 125.460 119.800 0.172 0.000 2.312 49 Q HA 0.709 5.049 4.340 0.000 0.000 0.263 49 Q C -1.458 174.671 176.000 0.216 0.000 0.995 49 Q CA -0.727 55.195 55.803 0.197 0.000 0.853 49 Q CB 2.319 31.134 28.738 0.128 0.000 1.300 49 Q HN 0.799 nan 8.270 nan 0.000 0.448 50 V N -0.259 119.840 119.914 0.307 0.000 3.102 50 V HA 0.857 4.977 4.120 0.000 0.000 0.312 50 V C -0.748 175.594 176.094 0.413 0.000 1.135 50 V CA -0.523 61.958 62.300 0.302 0.000 1.022 50 V CB 1.771 33.760 31.823 0.275 0.000 1.056 50 V HN 0.856 nan 8.190 nan 0.000 0.436 51 T N -0.459 114.316 114.554 0.367 0.000 2.909 51 T HA 0.586 4.936 4.350 0.000 0.000 0.299 51 T C 0.021 174.893 174.700 0.285 0.000 1.073 51 T CA 0.501 62.886 62.100 0.475 0.000 0.999 51 T CB 2.142 71.295 68.868 0.474 0.000 1.098 51 T HN 1.159 nan 8.240 nan 0.000 0.477 52 T N 1.908 116.617 114.554 0.258 0.000 2.954 52 T HA 0.381 4.731 4.350 0.000 0.000 0.252 52 T C 1.288 176.026 174.700 0.063 0.000 0.983 52 T CA 1.028 63.170 62.100 0.069 0.000 0.941 52 T CB -0.583 68.236 68.868 -0.081 0.000 1.141 52 T HN 0.772 nan 8.240 nan 0.000 0.500 53 G N 1.505 110.389 108.800 0.139 0.000 2.792 53 G HA2 0.503 4.463 3.960 0.000 0.000 0.147 53 G HA3 0.503 4.463 3.960 0.000 0.000 0.147 53 G C 0.005 174.915 174.900 0.017 0.000 1.838 53 G CA 0.377 45.529 45.100 0.088 0.000 0.980 53 G HN 1.175 nan 8.290 nan 0.000 0.436 54 A N -1.725 121.092 122.820 -0.005 0.000 1.518 54 A HA 0.522 4.842 4.320 0.000 0.000 0.231 54 A C -0.747 176.814 177.584 -0.037 0.000 0.946 54 A CA -0.299 51.708 52.037 -0.050 0.000 0.693 54 A CB -0.107 18.872 19.000 -0.036 0.000 0.601 54 A HN 0.672 nan 8.150 nan 0.000 0.324 55 K N 1.641 122.002 120.400 -0.066 0.000 2.385 55 K HA 0.539 4.859 4.320 0.000 0.000 0.248 55 K C -0.550 176.030 176.600 -0.034 0.000 0.955 55 K CA -0.816 55.450 56.287 -0.034 0.000 0.816 55 K CB 1.503 33.988 32.500 -0.024 0.000 1.250 55 K HN 0.663 nan 8.250 nan 0.000 0.434 56 K N 1.945 122.337 120.400 -0.014 0.000 2.412 56 K HA 0.032 4.352 4.320 0.000 0.000 0.284 56 K C 0.855 177.449 176.600 -0.009 0.000 1.046 56 K CA 0.147 56.427 56.287 -0.011 0.000 0.999 56 K CB 1.029 33.528 32.500 -0.003 0.000 0.941 56 K HN 0.754 nan 8.250 nan 0.000 0.474 57 A N 4.112 126.924 122.820 -0.014 0.000 1.958 57 A HA -0.288 4.032 4.320 0.000 0.000 0.221 57 A C 1.653 179.240 177.584 0.005 0.000 1.178 57 A CA 2.378 54.411 52.037 -0.007 0.000 0.642 57 A CB -0.730 18.266 19.000 -0.008 0.000 0.816 57 A HN 0.966 nan 8.150 nan 0.000 0.453 58 N N -1.951 116.752 118.700 0.004 0.000 2.571 58 N HA -0.060 4.680 4.740 0.000 0.000 0.189 58 N C 1.303 176.819 175.510 0.011 0.000 1.154 58 N CA 0.683 53.738 53.050 0.007 0.000 0.907 58 N CB 0.025 38.514 38.487 0.005 0.000 0.977 58 N HN 0.357 nan 8.380 nan 0.000 0.449 59 R N -0.291 120.217 120.500 0.012 0.000 2.344 59 R HA 0.239 4.579 4.340 0.000 0.000 0.209 59 R C -0.221 176.096 176.300 0.029 0.000 0.886 59 R CA -0.161 55.949 56.100 0.017 0.000 1.040 59 R CB 0.112 30.421 30.300 0.014 0.000 1.114 59 R HN 0.173 nan 8.270 nan 0.000 0.547 60 V N 3.576 123.511 119.914 0.035 0.000 2.521 60 V HA 0.036 4.156 4.120 0.000 0.000 0.286 60 V C 0.574 176.703 176.094 0.058 0.000 1.034 60 V CA 0.260 62.599 62.300 0.065 0.000 1.045 60 V CB 1.162 33.026 31.823 0.067 0.000 0.974 60 V HN 0.415 nan 8.190 nan 0.000 0.480 61 T N 4.206 118.797 114.554 0.062 0.000 2.897 61 T HA 0.366 4.716 4.350 0.000 0.000 0.278 61 T C 1.144 175.875 174.700 0.052 0.000 0.981 61 T CA -0.629 61.498 62.100 0.044 0.000 0.973 61 T CB 1.125 70.009 68.868 0.027 0.000 1.092 61 T HN 0.535 nan 8.240 nan 0.000 0.543 62 K N 0.700 121.122 120.400 0.038 0.000 2.032 62 K HA -0.025 4.295 4.320 0.000 0.000 0.209 62 K C -0.602 176.024 176.600 0.042 0.000 1.048 62 K CA 1.542 57.852 56.287 0.038 0.000 0.927 62 K CB -1.544 30.971 32.500 0.025 0.000 0.712 62 K HN 0.513 nan 8.250 nan 0.000 0.441 63 P HA -0.083 nan 4.420 nan 0.000 0.214 63 P C 1.022 178.344 177.300 0.036 0.000 1.162 63 P CA 1.164 64.280 63.100 0.027 0.000 0.874 63 P CB -0.059 31.648 31.700 0.011 0.000 0.784 64 E N -0.098 120.117 120.200 0.026 0.000 2.147 64 E HA -0.212 4.138 4.350 0.000 0.000 0.199 64 E C 2.018 178.683 176.600 0.108 0.000 1.005 64 E CA 1.440 57.842 56.400 0.004 0.000 0.810 64 E CB -0.592 29.149 29.700 0.068 0.000 0.736 64 E HN 0.197 nan 8.360 nan 0.000 0.460 65 A N 0.990 123.900 122.820 0.150 0.000 1.968 65 A HA -0.005 4.315 4.320 0.000 0.000 0.217 65 A C 2.382 180.070 177.584 0.173 0.000 1.169 65 A CA 1.382 53.538 52.037 0.199 0.000 0.638 65 A CB -0.736 18.338 19.000 0.124 0.000 0.812 65 A HN 0.344 nan 8.150 nan 0.000 0.446 66 G N -1.392 107.476 108.800 0.112 0.000 2.394 66 G HA2 -0.246 3.714 3.960 0.000 0.000 0.214 66 G HA3 -0.246 3.714 3.960 0.000 0.000 0.214 66 G C 1.634 176.598 174.900 0.106 0.000 1.176 66 G CA 1.151 46.302 45.100 0.085 0.000 0.786 66 G HN 0.600 nan 8.290 nan 0.000 0.533 67 H N 0.605 119.649 119.070 -0.043 0.000 2.290 67 H HA -0.037 4.519 4.556 0.000 0.000 0.298 67 H C 2.374 177.647 175.328 -0.092 0.000 1.087 67 H CA 1.436 57.413 56.048 -0.119 0.000 1.291 67 H CB -0.652 28.961 29.762 -0.249 0.000 1.369 67 H HN 0.378 nan 8.280 nan 0.000 0.492 68 F N 0.714 120.790 119.950 0.210 0.000 2.095 68 F HA -0.243 4.284 4.527 0.000 0.000 0.298 68 F C 3.015 178.880 175.800 0.109 0.000 1.104 68 F CA 1.103 59.178 58.000 0.124 0.000 1.232 68 F CB -0.629 38.401 39.000 0.051 0.000 0.987 68 F HN 0.283 nan 8.300 nan 0.000 0.475 69 A N 0.065 123.051 122.820 0.276 0.000 1.896 69 A HA -0.301 4.019 4.320 0.000 0.000 0.220 69 A C 1.380 179.036 177.584 0.121 0.000 1.206 69 A CA 1.537 53.671 52.037 0.162 0.000 0.647 69 A CB -0.999 18.070 19.000 0.115 0.000 0.828 69 A HN 0.281 nan 8.150 nan 0.000 0.455 70 K N 0.170 120.628 120.400 0.096 0.000 2.395 70 K HA 0.379 4.699 4.320 0.000 0.000 0.283 70 K C -0.109 176.551 176.600 0.102 0.000 1.068 70 K CA 0.596 56.921 56.287 0.063 0.000 1.039 70 K CB -0.706 31.796 32.500 0.003 0.000 0.924 70 K HN 1.586 nan 8.250 nan 0.000 0.468 71 A N 2.815 125.692 122.820 0.094 0.000 2.435 71 A HA 0.038 4.358 4.320 0.000 0.000 0.686 71 A C 0.330 177.989 177.584 0.124 0.000 0.138 71 A CA -0.365 51.740 52.037 0.113 0.000 0.024 71 A CB -1.582 17.501 19.000 0.138 0.000 3.974 71 A HN 1.136 nan 8.150 nan 0.000 0.548 72 G N 1.239 110.102 108.800 0.105 0.000 2.118 72 G HA2 0.449 4.409 3.960 0.000 0.000 0.268 72 G HA3 0.449 4.409 3.960 0.000 0.000 0.268 72 G C 1.213 176.179 174.900 0.110 0.000 1.006 72 G CA 0.845 45.998 45.100 0.089 0.000 1.066 72 G HN 2.216 nan 8.290 nan 0.000 0.388 73 V N 2.220 122.193 119.914 0.098 0.000 2.284 73 V HA -0.089 4.031 4.120 0.000 0.000 0.213 73 V C 1.494 177.557 176.094 -0.051 0.000 0.958 73 V CA 1.600 63.956 62.300 0.095 0.000 1.018 73 V CB -1.195 30.653 31.823 0.042 0.000 0.661 73 V HN 0.930 nan 8.190 nan 0.000 0.482 74 E N 0.165 120.280 120.200 -0.143 0.000 2.320 74 E HA -0.230 4.120 4.350 0.000 0.000 0.234 74 E C 0.407 176.701 176.600 -0.511 0.000 1.183 74 E CA -0.010 56.262 56.400 -0.213 0.000 0.713 74 E CB -1.380 28.259 29.700 -0.101 0.000 1.226 74 E HN 1.321 nan 8.360 nan 0.000 0.382 75 A N 0.633 122.901 122.820 -0.920 0.000 2.600 75 A HA 0.264 4.584 4.320 0.000 0.000 0.253 75 A C 0.866 177.952 177.584 -0.829 0.000 0.997 75 A CA 1.296 52.231 52.037 -1.837 0.000 0.820 75 A CB 0.199 18.600 19.000 -0.999 0.000 0.888 75 A HN 0.510 nan 8.150 nan 0.000 0.508 76 G N 1.129 109.574 108.800 -0.592 0.000 2.667 76 G HA2 0.461 4.421 3.960 0.000 0.000 0.310 76 G HA3 0.461 4.421 3.960 0.000 0.000 0.310 76 G C 0.829 175.788 174.900 0.099 0.000 1.259 76 G CA -0.264 44.789 45.100 -0.078 0.000 1.019 76 G HN 0.861 nan 8.290 nan 0.000 0.496 77 R N -0.880 119.707 120.500 0.146 0.000 2.227 77 R HA -0.183 4.157 4.340 0.000 0.000 0.246 77 R C 1.290 177.686 176.300 0.160 0.000 1.119 77 R CA 2.593 58.809 56.100 0.193 0.000 0.930 77 R CB -0.482 30.006 30.300 0.313 0.000 0.912 77 R HN 0.738 nan 8.270 nan 0.000 0.435 78 G N -2.722 106.178 108.800 0.166 0.000 2.588 78 G HA2 0.467 4.427 3.960 0.000 0.000 0.281 78 G HA3 0.467 4.427 3.960 0.000 0.000 0.281 78 G C -1.865 172.748 174.900 -0.478 0.000 1.223 78 G CA -0.841 44.089 45.100 -0.283 0.000 0.871 78 G HN 0.093 nan 8.290 nan 0.000 0.492 79 L N -0.411 120.239 121.223 -0.954 0.000 2.371 79 L HA 0.811 5.151 4.340 0.000 0.000 0.262 79 L C -1.157 175.250 176.870 -0.771 0.000 1.006 79 L CA -0.442 54.068 54.840 -0.551 0.000 0.818 79 L CB 2.399 44.260 42.059 -0.331 0.000 1.354 79 L HN 0.587 nan 8.230 nan 0.000 0.415 80 W N 0.888 122.192 121.300 0.006 0.000 3.274 80 W HA 0.432 5.092 4.660 0.000 0.000 0.327 80 W C -0.740 175.742 176.519 -0.061 0.000 1.172 80 W CA -0.507 56.799 57.345 -0.064 0.000 1.217 80 W CB 2.027 31.452 29.460 -0.058 0.000 1.376 80 W HN 0.481 nan 8.180 nan 0.000 0.507 81 E N 1.244 121.461 120.200 0.029 0.000 2.250 81 E HA 0.638 4.988 4.350 0.000 0.000 0.269 81 E C -1.401 175.070 176.600 -0.215 0.000 1.018 81 E CA -0.748 55.683 56.400 0.052 0.000 0.873 81 E CB 1.790 31.549 29.700 0.098 0.000 1.134 81 E HN 0.142 nan 8.360 nan 0.000 0.403 82 F N 0.497 120.532 119.950 0.140 0.000 2.561 82 F HA 0.312 4.839 4.527 0.000 0.000 0.313 82 F C 0.312 176.178 175.800 0.110 0.000 1.126 82 F CA -1.147 56.918 58.000 0.109 0.000 0.918 82 F CB 1.411 40.463 39.000 0.086 0.000 1.199 82 F HN 0.033 nan 8.300 nan 0.000 0.444 83 R N 2.909 123.556 120.500 0.245 0.000 2.543 83 R HA 0.487 4.827 4.340 0.000 0.000 0.277 83 R C -0.582 175.818 176.300 0.166 0.000 1.074 83 R CA -0.254 55.965 56.100 0.198 0.000 1.076 83 R CB 0.647 31.029 30.300 0.137 0.000 0.993 83 R HN 0.637 nan 8.270 nan 0.000 0.459 84 L N 0.543 121.846 121.223 0.135 0.000 2.376 84 L HA 0.690 5.030 4.340 0.000 0.000 0.267 84 L C 0.248 177.161 176.870 0.071 0.000 1.035 84 L CA -0.776 54.117 54.840 0.088 0.000 0.800 84 L CB 1.337 43.436 42.059 0.067 0.000 1.290 84 L HN 0.632 nan 8.230 nan 0.000 0.462 85 A N 0.772 123.621 122.820 0.049 0.000 3.124 85 A HA 0.527 4.847 4.320 0.000 0.000 0.295 85 A C -0.483 177.119 177.584 0.029 0.000 1.199 85 A CA -0.295 51.766 52.037 0.040 0.000 0.845 85 A CB 0.189 19.210 19.000 0.036 0.000 1.381 85 A HN 0.641 nan 8.150 nan 0.000 0.537 86 E N -1.110 119.108 120.200 0.029 0.000 3.169 86 E HA -0.155 4.195 4.350 0.000 0.000 0.305 86 E C 0.262 176.875 176.600 0.023 0.000 0.912 86 E CA 1.345 57.760 56.400 0.024 0.000 1.029 86 E CB -1.832 27.880 29.700 0.020 0.000 1.514 86 E HN 1.582 nan 8.360 nan 0.000 0.412 87 G N -0.009 108.805 108.800 0.023 0.000 2.542 87 G HA2 0.597 4.557 3.960 0.000 0.000 0.311 87 G HA3 0.597 4.557 3.960 0.000 0.000 0.311 87 G C -0.195 174.718 174.900 0.022 0.000 1.298 87 G CA -0.620 44.492 45.100 0.019 0.000 0.973 87 G HN -0.100 nan 8.290 nan 0.000 0.487 88 E N 0.281 120.499 120.200 0.030 0.000 2.267 88 E HA 0.623 4.973 4.350 0.000 0.000 0.258 88 E C -0.822 175.770 176.600 -0.014 0.000 1.074 88 E CA -0.561 55.864 56.400 0.042 0.000 0.915 88 E CB 2.325 32.085 29.700 0.100 0.000 1.186 88 E HN 0.499 nan 8.360 nan 0.000 0.439 89 E N 0.164 120.348 120.200 -0.026 0.000 2.647 89 E HA 0.193 4.543 4.350 0.000 0.000 0.320 89 E C -1.620 174.906 176.600 -0.124 0.000 0.951 89 E CA -0.286 55.971 56.400 -0.238 0.000 0.809 89 E CB 0.636 30.224 29.700 -0.185 0.000 1.295 89 E HN 0.280 nan 8.360 nan 0.000 0.407 90 F N 1.388 121.352 119.950 0.023 0.000 2.424 90 F HA 0.291 4.818 4.527 0.000 0.000 0.356 90 F C 1.841 177.661 175.800 0.033 0.000 1.110 90 F CA -0.831 57.183 58.000 0.023 0.000 1.161 90 F CB 0.654 39.666 39.000 0.019 0.000 1.115 90 F HN 0.445 nan 8.300 nan 0.000 0.507 91 T N 0.862 115.506 114.554 0.149 0.000 2.946 91 T HA -0.155 4.195 4.350 0.000 0.000 0.270 91 T C 1.097 175.879 174.700 0.137 0.000 1.129 91 T CA 1.089 63.255 62.100 0.110 0.000 1.103 91 T CB -0.702 68.224 68.868 0.097 0.000 0.839 91 T HN 0.467 nan 8.240 nan 0.000 0.544 92 V N 2.202 122.244 119.914 0.213 0.000 2.667 92 V HA 0.072 4.192 4.120 0.000 0.000 0.284 92 V C 1.746 177.938 176.094 0.162 0.000 1.425 92 V CA 0.433 62.859 62.300 0.209 0.000 1.463 92 V CB -2.501 29.506 31.823 0.306 0.000 1.144 92 V HN 0.746 nan 8.190 nan 0.000 0.422 93 G N 1.501 110.372 108.800 0.118 0.000 2.242 93 G HA2 -0.379 3.581 3.960 0.000 0.000 0.265 93 G HA3 -0.379 3.581 3.960 0.000 0.000 0.265 93 G C 0.858 175.795 174.900 0.063 0.000 0.832 93 G CA 1.091 46.244 45.100 0.089 0.000 1.181 93 G HN 0.736 nan 8.290 nan 0.000 0.428 94 Q N -0.041 119.766 119.800 0.012 0.000 2.156 94 Q HA -0.126 4.214 4.340 0.000 0.000 0.211 94 Q C 1.192 177.179 176.000 -0.021 0.000 0.995 94 Q CA 1.451 57.219 55.803 -0.058 0.000 0.877 94 Q CB -0.082 28.417 28.738 -0.398 0.000 0.920 94 Q HN 0.909 nan 8.270 nan 0.000 0.416 95 S N -0.856 114.827 115.700 -0.028 0.000 3.600 95 S HA -0.113 4.357 4.470 0.000 0.000 0.695 95 S C -0.799 173.771 174.600 -0.051 0.000 0.535 95 S CA 0.095 58.282 58.200 -0.022 0.000 1.453 95 S CB -1.017 62.184 63.200 0.001 0.000 0.928 95 S HN 0.403 nan 8.310 nan 0.000 1.029 96 I N 3.212 123.741 120.570 -0.068 0.000 2.331 96 I HA 0.478 4.648 4.170 0.000 0.000 0.292 96 I C 0.684 176.745 176.117 -0.092 0.000 0.998 96 I CA -0.073 61.175 61.300 -0.086 0.000 1.267 96 I CB 1.782 39.717 38.000 -0.109 0.000 1.386 96 I HN 0.539 nan 8.210 nan 0.000 0.476 97 S N 4.203 119.852 115.700 -0.085 0.000 2.738 97 S HA 0.349 4.819 4.470 0.000 0.000 0.284 97 S C 1.294 175.804 174.600 -0.151 0.000 1.146 97 S CA -0.756 57.383 58.200 -0.103 0.000 0.997 97 S CB 1.463 64.621 63.200 -0.070 0.000 1.081 97 S HN 0.394 nan 8.310 nan 0.000 0.553 98 V N 2.231 122.031 119.914 -0.191 0.000 2.332 98 V HA -0.212 3.908 4.120 0.000 0.000 0.248 98 V C 2.281 178.289 176.094 -0.143 0.000 1.055 98 V CA 2.354 64.483 62.300 -0.284 0.000 1.038 98 V CB -2.058 29.616 31.823 -0.248 0.000 0.651 98 V HN 1.043 nan 8.190 nan 0.000 0.450 99 E N 0.910 121.069 120.200 -0.069 0.000 2.755 99 E HA -0.490 3.860 4.350 0.000 0.000 0.241 99 E C 1.835 178.466 176.600 0.052 0.000 0.977 99 E CA 2.396 58.789 56.400 -0.011 0.000 1.398 99 E CB -1.491 28.199 29.700 -0.017 0.000 1.343 99 E HN 0.408 nan 8.360 nan 0.000 0.482 100 L N 0.282 121.554 121.223 0.082 0.000 2.149 100 L HA -0.237 4.103 4.340 0.000 0.000 0.223 100 L C 2.381 179.458 176.870 0.345 0.000 1.089 100 L CA 2.368 57.332 54.840 0.206 0.000 0.800 100 L CB -0.625 41.608 42.059 0.289 0.000 0.897 100 L HN 0.381 nan 8.230 nan 0.000 0.443 101 F N -0.894 119.021 119.950 -0.059 0.000 2.743 101 F HA 0.276 4.803 4.527 0.000 0.000 0.297 101 F C 2.287 178.065 175.800 -0.037 0.000 1.131 101 F CA 0.078 58.048 58.000 -0.049 0.000 1.426 101 F CB -1.621 37.347 39.000 -0.052 0.000 1.116 101 F HN 0.183 nan 8.300 nan 0.000 0.583 102 A N 0.635 123.545 122.820 0.150 0.000 1.900 102 A HA -0.387 3.933 4.320 0.000 0.000 0.225 102 A C 2.025 179.636 177.584 0.046 0.000 1.414 102 A CA 2.653 54.733 52.037 0.071 0.000 0.702 102 A CB -1.304 17.722 19.000 0.043 0.000 0.845 102 A HN 0.385 nan 8.150 nan 0.000 0.478 103 D N -0.949 119.468 120.400 0.028 0.000 1.865 103 D HA -0.009 4.631 4.640 0.000 0.000 0.279 103 D C 0.559 176.856 176.300 -0.006 0.000 1.015 103 D CA 1.373 55.376 54.000 0.005 0.000 0.925 103 D CB -0.804 39.991 40.800 -0.009 0.000 1.252 103 D HN 0.573 nan 8.370 nan 0.000 0.480 104 V N 1.219 121.107 119.914 -0.043 0.000 5.373 104 V HA -0.218 3.902 4.120 0.000 0.000 0.339 104 V C 1.270 177.336 176.094 -0.047 0.000 0.856 104 V CA 0.940 63.191 62.300 -0.082 0.000 1.278 104 V CB -0.849 30.858 31.823 -0.193 0.000 1.439 104 V HN 0.461 nan 8.190 nan 0.000 0.451 105 K N 4.072 124.449 120.400 -0.039 0.000 2.365 105 K HA -0.039 4.281 4.320 0.000 0.000 0.199 105 K C 1.331 177.914 176.600 -0.029 0.000 1.045 105 K CA 1.253 57.526 56.287 -0.024 0.000 0.962 105 K CB 0.101 32.590 32.500 -0.019 0.000 0.759 105 K HN 0.774 nan 8.250 nan 0.000 0.469 106 K N -0.896 119.472 120.400 -0.054 0.000 2.558 106 K HA 0.281 4.601 4.320 0.000 0.000 0.191 106 K C -0.191 176.381 176.600 -0.047 0.000 1.085 106 K CA 0.282 56.537 56.287 -0.053 0.000 1.163 106 K CB -0.257 32.199 32.500 -0.074 0.000 1.559 106 K HN -0.248 nan 8.250 nan 0.000 0.466 107 V N 1.868 121.735 119.914 -0.078 0.000 3.322 107 V HA -0.155 3.965 4.120 0.000 0.000 0.477 107 V C -0.527 175.564 176.094 -0.005 0.000 0.682 107 V CA 0.519 62.791 62.300 -0.048 0.000 2.020 107 V CB -0.410 31.425 31.823 0.021 0.000 2.473 107 V HN 0.613 nan 8.190 nan 0.000 0.500 108 D N 2.033 122.438 120.400 0.008 0.000 2.525 108 D HA 0.344 4.984 4.640 0.000 0.000 0.248 108 D C 0.556 176.876 176.300 0.033 0.000 1.000 108 D CA 1.457 55.468 54.000 0.018 0.000 0.923 108 D CB 0.583 41.391 40.800 0.013 0.000 1.101 108 D HN 0.986 nan 8.370 nan 0.000 0.493 109 V N 1.414 121.361 119.914 0.055 0.000 3.699 109 V HA -0.183 3.937 4.120 0.000 0.000 0.464 109 V C -0.371 175.743 176.094 0.032 0.000 0.681 109 V CA 0.282 62.611 62.300 0.048 0.000 1.940 109 V CB -1.811 30.033 31.823 0.035 0.000 2.368 109 V HN 0.130 nan 8.190 nan 0.000 0.496 110 T N 4.273 118.849 114.554 0.037 0.000 2.867 110 T HA 0.796 5.146 4.350 0.000 0.000 0.282 110 T C 0.591 175.305 174.700 0.023 0.000 1.000 110 T CA 0.254 62.371 62.100 0.028 0.000 1.042 110 T CB 1.947 70.836 68.868 0.034 0.000 0.973 110 T HN 1.286 nan 8.240 nan 0.000 0.465 111 G N 0.765 109.575 108.800 0.016 0.000 2.921 111 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 111 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 111 G C -1.274 173.633 174.900 0.012 0.000 1.370 111 G CA -0.747 44.361 45.100 0.014 0.000 0.847 111 G HN 0.583 nan 8.290 nan 0.000 0.532 112 T N 1.340 115.900 114.554 0.009 0.000 2.842 112 T HA 0.495 4.845 4.350 0.000 0.000 0.308 112 T C 0.384 175.074 174.700 -0.016 0.000 1.041 112 T CA -0.375 61.725 62.100 -0.001 0.000 0.964 112 T CB 0.810 69.682 68.868 0.007 0.000 0.972 112 T HN 0.863 nan 8.240 nan 0.000 0.460 113 S N 3.321 119.005 115.700 -0.028 0.000 2.593 113 S HA 0.086 4.556 4.470 0.000 0.000 0.300 113 S C 0.558 175.129 174.600 -0.050 0.000 1.267 113 S CA -0.875 57.300 58.200 -0.042 0.000 1.065 113 S CB -0.115 63.052 63.200 -0.056 0.000 0.807 113 S HN 0.687 nan 8.310 nan 0.000 0.499 114 K N 1.994 122.365 120.400 -0.050 0.000 2.339 114 K HA 0.378 4.698 4.320 0.000 0.000 0.260 114 K C 0.474 177.023 176.600 -0.084 0.000 0.989 114 K CA 0.112 56.365 56.287 -0.056 0.000 0.888 114 K CB -0.572 31.898 32.500 -0.049 0.000 0.983 114 K HN 0.734 nan 8.250 nan 0.000 0.515 115 G N 0.952 109.696 108.800 -0.093 0.000 2.468 115 G HA2 0.238 4.198 3.960 0.000 0.000 0.320 115 G HA3 0.238 4.198 3.960 0.000 0.000 0.320 115 G C -0.021 174.759 174.900 -0.199 0.000 1.137 115 G CA -0.886 44.132 45.100 -0.137 0.000 0.984 115 G HN 0.443 nan 8.290 nan 0.000 0.462 116 K N 1.840 122.078 120.400 -0.269 0.000 2.314 116 K HA 0.135 4.455 4.320 0.000 0.000 0.198 116 K C 1.853 177.919 176.600 -0.889 0.000 1.045 116 K CA 0.766 56.819 56.287 -0.390 0.000 0.988 116 K CB 0.730 33.056 32.500 -0.289 0.000 0.783 116 K HN 0.965 nan 8.250 nan 0.000 0.484 117 G N 0.770 109.067 108.800 -0.839 0.000 2.279 117 G HA2 -0.329 3.631 3.960 0.000 0.000 0.223 117 G HA3 -0.329 3.631 3.960 0.000 0.000 0.223 117 G C 0.831 175.233 174.900 -0.831 0.000 1.015 117 G CA 0.359 44.780 45.100 -1.132 0.000 0.621 117 G HN 0.410 nan 8.290 nan 0.000 0.506 118 F N -3.814 116.107 119.950 -0.049 0.000 1.837 118 F HA 0.452 4.979 4.527 0.000 0.000 0.371 118 F C 2.136 177.901 175.800 -0.059 0.000 1.006 118 F CA 1.067 59.041 58.000 -0.042 0.000 1.120 118 F CB -0.881 38.103 39.000 -0.027 0.000 1.527 118 F HN 1.627 nan 8.300 nan 0.000 0.423 119 A N 1.288 124.349 122.820 0.401 0.000 1.260 119 A HA 0.160 4.480 4.320 0.000 0.000 0.276 119 A C 2.223 179.894 177.584 0.144 0.000 1.132 119 A CA 2.862 54.994 52.037 0.159 0.000 1.094 119 A CB -2.331 16.622 19.000 -0.079 0.000 1.471 119 A HN 2.752 nan 8.150 nan 0.000 0.723 120 G N -2.665 106.183 108.800 0.080 0.000 2.716 120 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 120 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 120 G C 0.362 175.251 174.900 -0.017 0.000 1.337 120 G CA 0.619 45.747 45.100 0.046 0.000 0.829 120 G HN 2.729 nan 8.290 nan 0.000 0.599 121 T N -1.062 113.465 114.554 -0.045 0.000 2.928 121 T HA 0.603 4.953 4.350 0.000 0.000 0.305 121 T C 1.278 175.954 174.700 -0.039 0.000 1.035 121 T CA 0.928 62.902 62.100 -0.211 0.000 1.145 121 T CB 1.735 70.272 68.868 -0.552 0.000 0.963 121 T HN 2.293 nan 8.240 nan 0.000 0.545 122 V N 1.470 121.389 119.914 0.007 0.000 0.540 122 V HA -0.191 3.929 4.120 0.000 0.000 0.092 122 V C 2.022 178.146 176.094 0.050 0.000 2.119 122 V CA 0.941 63.311 62.300 0.116 0.000 3.519 122 V CB -1.751 30.140 31.823 0.112 0.000 0.810 122 V HN 0.963 nan 8.190 nan 0.000 0.845 123 K N 0.567 120.969 120.400 0.004 0.000 2.025 123 K HA -0.145 4.175 4.320 0.000 0.000 0.207 123 K C 2.023 178.548 176.600 -0.125 0.000 1.049 123 K CA 2.196 58.462 56.287 -0.036 0.000 0.933 123 K CB -0.051 32.433 32.500 -0.026 0.000 0.714 123 K HN 0.465 nan 8.250 nan 0.000 0.438 124 R N -0.872 119.496 120.500 -0.219 0.000 2.073 124 R HA -0.107 4.233 4.340 0.000 0.000 0.229 124 R C 0.689 176.585 176.300 -0.673 0.000 1.120 124 R CA 1.857 57.653 56.100 -0.507 0.000 0.967 124 R CB -0.065 29.871 30.300 -0.607 0.000 0.862 124 R HN 0.325 nan 8.270 nan 0.000 0.436 125 W N -0.077 121.130 121.300 -0.155 0.000 2.499 125 W HA 0.393 5.053 4.660 0.000 0.000 0.362 125 W C -0.522 176.048 176.519 0.085 0.000 0.945 125 W CA -0.524 56.766 57.345 -0.092 0.000 1.721 125 W CB 0.168 29.467 29.460 -0.268 0.000 1.156 125 W HN 0.141 nan 8.180 nan 0.000 0.547 126 N N 0.120 118.959 118.700 0.232 0.000 2.725 126 N HA -0.247 4.493 4.740 0.000 0.000 0.249 126 N C -0.219 175.525 175.510 0.390 0.000 1.103 126 N CA 0.041 53.240 53.050 0.249 0.000 0.707 126 N CB -1.736 36.873 38.487 0.202 0.000 1.043 126 N HN 0.193 nan 8.380 nan 0.000 0.553 127 F N 1.300 121.340 119.950 0.151 0.000 2.607 127 F HA 0.032 4.559 4.527 -0.000 0.000 0.374 127 F C 1.591 177.440 175.800 0.081 0.000 1.104 127 F CA -0.526 57.541 58.000 0.112 0.000 1.296 127 F CB 0.431 39.504 39.000 0.121 0.000 1.085 127 F HN -0.069 nan 8.300 nan 0.000 0.584 128 R N 1.874 122.473 120.500 0.164 0.000 2.490 128 R HA 0.211 4.551 4.340 0.000 0.000 0.280 128 R C -0.107 176.255 176.300 0.104 0.000 1.077 128 R CA -0.498 55.663 56.100 0.103 0.000 1.065 128 R CB 0.597 30.920 30.300 0.039 0.000 1.003 128 R HN 0.524 nan 8.270 nan 0.000 0.470 129 T N 2.833 117.446 114.554 0.100 0.000 2.898 129 T HA 0.031 4.381 4.350 0.000 0.000 0.301 129 T C 0.629 175.370 174.700 0.068 0.000 1.049 129 T CA -0.354 61.808 62.100 0.103 0.000 1.095 129 T CB 0.755 69.685 68.868 0.105 0.000 0.976 129 T HN 0.409 nan 8.240 nan 0.000 0.539 130 Q N 0.789 120.624 119.800 0.059 0.000 2.370 130 Q HA 0.179 4.519 4.340 0.000 0.000 0.186 130 Q C -0.458 175.553 176.000 0.018 0.000 1.093 130 Q CA -0.671 55.139 55.803 0.012 0.000 1.142 130 Q CB 0.296 29.018 28.738 -0.028 0.000 1.175 130 Q HN 0.553 nan 8.270 nan 0.000 0.625 131 D N -0.534 119.858 120.400 -0.013 0.000 2.350 131 D HA 0.170 4.810 4.640 0.000 0.000 0.249 131 D C 0.186 176.506 176.300 0.032 0.000 1.119 131 D CA 0.170 54.181 54.000 0.018 0.000 0.886 131 D CB 1.250 42.057 40.800 0.011 0.000 1.195 131 D HN 0.581 nan 8.370 nan 0.000 0.437 132 A N 2.398 125.293 122.820 0.124 0.000 1.970 132 A HA 0.019 4.339 4.320 0.000 0.000 0.216 132 A C 1.349 179.047 177.584 0.189 0.000 1.170 132 A CA 1.136 53.320 52.037 0.246 0.000 0.645 132 A CB 0.019 19.134 19.000 0.191 0.000 0.816 132 A HN 0.532 nan 8.150 nan 0.000 0.447 133 T N -4.149 110.488 114.554 0.139 0.000 2.619 133 T HA 0.427 4.777 4.350 0.000 0.000 0.244 133 T C 0.108 174.894 174.700 0.142 0.000 0.893 133 T CA 0.117 62.281 62.100 0.107 0.000 1.093 133 T CB 0.357 69.270 68.868 0.076 0.000 1.567 133 T HN 0.399 nan 8.240 nan 0.000 0.549 134 H N -0.797 118.280 119.070 0.011 0.000 2.861 134 H HA -0.229 4.327 4.556 0.000 0.000 0.289 134 H C 1.044 176.366 175.328 -0.009 0.000 1.176 134 H CA 1.685 57.734 56.048 0.001 0.000 1.146 134 H CB -1.443 28.319 29.762 -0.001 0.000 1.330 134 H HN 1.162 nan 8.280 nan 0.000 0.379 135 G N -0.262 108.576 108.800 0.063 0.000 2.307 135 G HA2 -0.292 3.668 3.960 0.000 0.000 0.210 135 G HA3 -0.292 3.668 3.960 0.000 0.000 0.210 135 G C 0.247 175.149 174.900 0.005 0.000 1.005 135 G CA 0.103 45.222 45.100 0.032 0.000 0.634 135 G HN 0.578 nan 8.290 nan 0.000 0.496 136 N N 1.357 120.048 118.700 -0.015 0.000 2.223 136 N HA 0.157 4.897 4.740 0.000 0.000 0.271 136 N C -0.503 174.948 175.510 -0.097 0.000 1.315 136 N CA 1.242 54.229 53.050 -0.106 0.000 0.835 136 N CB 0.189 38.531 38.487 -0.243 0.000 1.066 136 N HN 0.202 nan 8.380 nan 0.000 0.486 137 S N 5.101 120.753 115.700 -0.081 0.000 2.505 137 S HA 0.315 4.785 4.470 0.000 0.000 0.280 137 S C 0.757 175.348 174.600 -0.014 0.000 1.197 137 S CA -0.575 57.611 58.200 -0.023 0.000 1.138 137 S CB -0.029 63.166 63.200 -0.008 0.000 1.010 137 S HN 0.673 nan 8.310 nan 0.000 0.480 138 L N 1.420 122.677 121.223 0.057 0.000 4.140 138 L HA -0.182 4.158 4.340 0.000 0.000 0.406 138 L C -0.306 176.617 176.870 0.089 0.000 1.175 138 L CA 0.255 55.170 54.840 0.124 0.000 0.939 138 L CB -1.969 40.133 42.059 0.071 0.000 2.105 138 L HN 0.534 nan 8.230 nan 0.000 0.803 139 S N -1.296 114.351 115.700 -0.089 0.000 2.356 139 S HA 0.395 4.865 4.470 0.000 0.000 0.171 139 S C 0.459 174.941 174.600 -0.197 0.000 1.399 139 S CA -0.781 57.381 58.200 -0.064 0.000 1.225 139 S CB 0.354 63.515 63.200 -0.066 0.000 1.271 139 S HN 0.332 nan 8.310 nan 0.000 0.427 140 H N 1.065 120.159 119.070 0.040 0.000 2.426 140 H HA 0.282 4.838 4.556 0.000 0.000 0.286 140 H C 1.441 176.804 175.328 0.059 0.000 0.990 140 H CA -0.211 55.864 56.048 0.045 0.000 1.237 140 H CB 0.485 30.270 29.762 0.039 0.000 1.466 140 H HN 0.244 nan 8.280 nan 0.000 0.525 141 R N 1.942 122.579 120.500 0.228 0.000 2.280 141 R HA 0.093 4.434 4.340 0.000 0.000 0.195 141 R C 0.910 177.301 176.300 0.152 0.000 0.935 141 R CA 0.070 56.265 56.100 0.158 0.000 1.033 141 R CB 0.551 30.918 30.300 0.112 0.000 0.964 141 R HN 0.078 nan 8.270 nan 0.000 0.489 142 V N 0.133 120.132 119.914 0.140 0.000 3.332 142 V HA 0.031 4.151 4.120 0.000 0.000 0.305 142 V C -1.595 174.601 176.094 0.170 0.000 1.114 142 V CA -0.906 61.470 62.300 0.127 0.000 1.194 142 V CB 0.395 32.274 31.823 0.094 0.000 1.027 142 V HN -0.009 nan 8.190 nan 0.000 0.492 143 P HA 0.216 nan 4.420 nan 0.000 0.222 143 P C 0.840 178.231 177.300 0.152 0.000 1.157 143 P CA 0.952 64.223 63.100 0.284 0.000 0.816 143 P CB -0.336 31.518 31.700 0.258 0.000 0.813 144 G N 0.858 109.711 108.800 0.088 0.000 2.261 144 G HA2 -0.047 3.913 3.960 0.000 0.000 0.220 144 G HA3 -0.047 3.913 3.960 0.000 0.000 0.220 144 G C -0.080 174.825 174.900 0.009 0.000 0.572 144 G CA 0.438 45.559 45.100 0.035 0.000 1.011 144 G HN 0.535 nan 8.290 nan 0.000 0.328 145 S N 0.193 115.896 115.700 0.006 0.000 2.791 145 S HA -0.105 4.365 4.470 0.000 0.000 0.855 145 S C 0.734 175.326 174.600 -0.013 0.000 0.833 145 S CA 0.826 59.017 58.200 -0.015 0.000 1.520 145 S CB -1.103 62.077 63.200 -0.032 0.000 1.092 145 S HN 2.192 nan 8.310 nan 0.000 0.298 146 I N 2.082 122.639 120.570 -0.022 0.000 4.310 146 I HA 0.647 4.817 4.170 0.000 0.000 0.328 146 I C 0.674 176.745 176.117 -0.076 0.000 1.406 146 I CA 0.141 61.426 61.300 -0.024 0.000 1.174 146 I CB 0.595 38.590 38.000 -0.008 0.000 1.279 146 I HN 0.743 nan 8.210 nan 0.000 0.471 147 G N 0.629 109.378 108.800 -0.086 0.000 2.682 147 G HA2 0.516 4.476 3.960 0.000 0.000 0.290 147 G HA3 0.516 4.476 3.960 0.000 0.000 0.290 147 G C -0.998 173.841 174.900 -0.101 0.000 1.425 147 G CA -0.224 44.793 45.100 -0.139 0.000 0.807 147 G HN 0.063 nan 8.290 nan 0.000 0.482 148 Q N -0.346 119.384 119.800 -0.117 0.000 1.956 148 Q HA 0.403 4.743 4.340 0.000 0.000 0.555 148 Q C 0.751 176.714 176.000 -0.062 0.000 0.966 148 Q CA 0.355 56.119 55.803 -0.065 0.000 0.791 148 Q CB 0.065 28.779 28.738 -0.040 0.000 2.750 148 Q HN 0.538 nan 8.270 nan 0.000 0.344 149 N N -2.032 116.634 118.700 -0.057 0.000 3.633 149 N HA 0.017 4.757 4.740 0.000 0.000 0.344 149 N C 0.066 175.550 175.510 -0.043 0.000 1.627 149 N CA -0.047 52.976 53.050 -0.045 0.000 0.754 149 N CB -0.051 38.419 38.487 -0.028 0.000 2.450 149 N HN 0.244 nan 8.380 nan 0.000 0.592 150 Q N -0.029 119.754 119.800 -0.029 0.000 2.268 150 Q HA -0.165 4.175 4.340 0.000 0.000 0.210 150 Q C 0.782 176.771 176.000 -0.018 0.000 0.988 150 Q CA 2.504 58.293 55.803 -0.023 0.000 0.883 150 Q CB -0.339 28.390 28.738 -0.014 0.000 0.911 150 Q HN 0.626 nan 8.270 nan 0.000 0.430 151 T N 1.040 115.586 114.554 -0.013 0.000 2.542 151 T HA -0.073 4.277 4.350 0.000 0.000 0.257 151 T C -0.927 173.774 174.700 0.002 0.000 1.111 151 T CA 1.587 63.688 62.100 0.002 0.000 1.203 151 T CB -0.937 67.939 68.868 0.014 0.000 0.866 151 T HN 0.378 nan 8.240 nan 0.000 0.399 152 P HA 0.072 nan 4.420 nan 0.000 0.219 152 P C 1.107 178.376 177.300 -0.052 0.000 1.146 152 P CA 1.390 64.484 63.100 -0.011 0.000 0.808 152 P CB -0.459 31.171 31.700 -0.116 0.000 0.779 153 G N -0.071 108.687 108.800 -0.069 0.000 2.200 153 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 153 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 153 G C 0.197 175.050 174.900 -0.079 0.000 0.993 153 G CA 1.181 46.246 45.100 -0.059 0.000 0.701 153 G HN 0.638 nan 8.290 nan 0.000 0.524 154 K N -2.411 117.905 120.400 -0.139 0.000 2.428 154 K HA 0.763 5.083 4.320 0.000 0.000 0.279 154 K C -1.303 175.123 176.600 -0.289 0.000 1.041 154 K CA -1.006 55.191 56.287 -0.150 0.000 0.887 154 K CB 1.503 33.951 32.500 -0.087 0.000 1.535 154 K HN 0.274 nan 8.250 nan 0.000 0.417 155 V N 1.670 121.445 119.914 -0.231 0.000 2.495 155 V HA 0.420 4.540 4.120 0.000 0.000 0.298 155 V C -0.774 175.216 176.094 -0.173 0.000 1.031 155 V CA -0.799 61.335 62.300 -0.277 0.000 0.871 155 V CB 0.885 32.633 31.823 -0.125 0.000 0.988 155 V HN 0.530 nan 8.190 nan 0.000 0.432 156 F N 2.387 122.329 119.950 -0.014 0.000 2.450 156 F HA 0.348 4.875 4.527 0.000 0.000 0.339 156 F C 1.008 176.797 175.800 -0.018 0.000 1.146 156 F CA -0.844 57.146 58.000 -0.017 0.000 1.267 156 F CB 0.320 39.306 39.000 -0.023 0.000 1.178 156 F HN 0.347 nan 8.300 nan 0.000 0.585 157 K N 0.712 121.234 120.400 0.203 0.000 2.448 157 K HA 0.349 4.669 4.320 0.000 0.000 0.278 157 K C 0.906 177.550 176.600 0.073 0.000 1.009 157 K CA 0.952 57.298 56.287 0.098 0.000 0.995 157 K CB 0.040 32.579 32.500 0.065 0.000 0.917 157 K HN 0.885 nan 8.250 nan 0.000 0.481 158 G N 1.651 110.473 108.800 0.037 0.000 2.176 158 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 158 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 158 G C -0.006 174.857 174.900 -0.061 0.000 0.986 158 G CA -0.445 44.651 45.100 -0.008 0.000 0.643 158 G HN 0.470 nan 8.290 nan 0.000 0.522 159 K N 1.689 122.082 120.400 -0.013 0.000 2.405 159 K HA 0.056 4.376 4.320 0.000 0.000 0.276 159 K C 0.729 177.242 176.600 -0.145 0.000 1.099 159 K CA 0.379 56.642 56.287 -0.039 0.000 1.120 159 K CB 0.051 32.555 32.500 0.006 0.000 0.877 159 K HN 0.456 nan 8.250 nan 0.000 0.472 160 K N 4.357 124.567 120.400 -0.318 0.000 2.437 160 K HA -0.035 4.285 4.320 0.000 0.000 0.277 160 K C 0.314 176.722 176.600 -0.320 0.000 1.073 160 K CA 0.742 56.577 56.287 -0.754 0.000 1.105 160 K CB 0.287 32.107 32.500 -1.133 0.000 0.881 160 K HN 0.432 nan 8.250 nan 0.000 0.475 161 M N 1.547 121.103 119.600 -0.073 0.000 2.631 161 M HA 0.365 4.845 4.480 0.000 0.000 0.288 161 M C -0.618 175.818 176.300 0.226 0.000 1.260 161 M CA -0.980 54.367 55.300 0.079 0.000 0.842 161 M CB 2.159 34.804 32.600 0.075 0.000 1.743 161 M HN 0.594 nan 8.290 nan 0.000 0.461 162 A N 0.854 123.747 122.820 0.122 0.000 2.498 162 A HA 0.694 5.014 4.320 0.000 0.000 0.239 162 A C 0.256 177.904 177.584 0.107 0.000 1.068 162 A CA 0.576 52.674 52.037 0.101 0.000 0.766 162 A CB -0.218 18.824 19.000 0.071 0.000 1.003 162 A HN 0.968 nan 8.150 nan 0.000 0.497 163 G N 0.060 108.906 108.800 0.077 0.000 2.368 163 G HA2 0.497 4.457 3.960 0.000 0.000 0.293 163 G HA3 0.497 4.457 3.960 0.000 0.000 0.293 163 G C -0.788 174.116 174.900 0.008 0.000 1.467 163 G CA -0.368 44.771 45.100 0.065 0.000 0.804 163 G HN 1.146 nan 8.290 nan 0.000 0.535 164 Q N -0.073 119.728 119.800 0.001 0.000 2.398 164 Q HA 0.287 4.627 4.340 0.000 0.000 0.329 164 Q C 0.124 176.042 176.000 -0.137 0.000 1.079 164 Q CA 0.732 56.495 55.803 -0.066 0.000 1.041 164 Q CB 0.241 28.950 28.738 -0.048 0.000 1.084 164 Q HN 0.618 nan 8.270 nan 0.000 0.386 165 M N 4.666 124.134 119.600 -0.219 0.000 2.364 165 M HA 0.607 5.087 4.480 0.000 0.000 0.334 165 M C 0.041 176.208 176.300 -0.223 0.000 1.107 165 M CA 0.721 55.875 55.300 -0.242 0.000 0.988 165 M CB 1.198 33.633 32.600 -0.274 0.000 1.673 165 M HN 0.935 nan 8.290 nan 0.000 0.441 166 G N 3.727 112.418 108.800 -0.182 0.000 2.741 166 G HA2 -0.286 3.674 3.960 0.000 0.000 0.222 166 G HA3 -0.286 3.674 3.960 0.000 0.000 0.222 166 G C -0.175 174.657 174.900 -0.114 0.000 1.364 166 G CA 0.118 45.132 45.100 -0.144 0.000 0.866 166 G HN 1.432 nan 8.290 nan 0.000 0.555 167 N N -0.946 117.701 118.700 -0.089 0.000 2.776 167 N HA -0.170 4.570 4.740 0.000 0.000 0.249 167 N C 0.485 175.965 175.510 -0.050 0.000 1.111 167 N CA 2.995 56.006 53.050 -0.065 0.000 0.711 167 N CB -1.026 37.418 38.487 -0.072 0.000 1.065 167 N HN 1.246 nan 8.380 nan 0.000 0.556 168 E N -1.624 118.546 120.200 -0.049 0.000 2.450 168 E HA 0.413 4.763 4.350 0.000 0.000 0.248 168 E C 0.749 177.335 176.600 -0.023 0.000 0.930 168 E CA -0.990 55.389 56.400 -0.035 0.000 0.854 168 E CB 1.101 30.776 29.700 -0.041 0.000 1.355 168 E HN 0.158 nan 8.360 nan 0.000 0.402 169 R N -0.019 120.472 120.500 -0.014 0.000 2.088 169 R HA 0.075 4.415 4.340 0.000 0.000 0.195 169 R C 0.140 176.436 176.300 -0.006 0.000 1.137 169 R CA 1.400 57.498 56.100 -0.004 0.000 1.057 169 R CB -0.491 29.809 30.300 0.001 0.000 0.748 169 R HN 0.672 nan 8.270 nan 0.000 0.511 170 V N 0.136 120.047 119.914 -0.005 0.000 3.436 170 V HA -0.174 3.946 4.120 0.000 0.000 0.491 170 V C -0.851 175.244 176.094 0.002 0.000 0.682 170 V CA 0.778 63.075 62.300 -0.005 0.000 2.037 170 V CB -1.556 30.258 31.823 -0.015 0.000 2.477 170 V HN 0.887 nan 8.190 nan 0.000 0.505 171 T N 3.268 117.825 114.554 0.005 0.000 2.924 171 T HA 0.846 5.197 4.350 0.000 0.000 0.291 171 T C 0.435 175.139 174.700 0.007 0.000 1.045 171 T CA -0.008 62.097 62.100 0.010 0.000 1.015 171 T CB 1.967 70.844 68.868 0.015 0.000 1.103 171 T HN 1.482 nan 8.240 nan 0.000 0.496 172 V N 0.925 120.844 119.914 0.009 0.000 2.599 172 V HA 0.370 4.490 4.120 0.000 0.000 0.237 172 V C 0.559 176.656 176.094 0.006 0.000 1.081 172 V CA 0.598 62.902 62.300 0.006 0.000 1.107 172 V CB -1.035 30.790 31.823 0.004 0.000 0.808 172 V HN 1.102 nan 8.190 nan 0.000 0.486 173 Q N -0.827 118.977 119.800 0.007 0.000 2.782 173 Q HA -0.124 4.216 4.340 0.000 0.000 0.031 173 Q C 0.297 176.297 176.000 0.000 0.000 1.573 173 Q CA 0.288 56.093 55.803 0.003 0.000 0.238 173 Q CB -0.845 27.895 28.738 0.003 0.000 2.981 173 Q HN 0.592 nan 8.270 nan 0.000 0.314 174 S N -0.043 115.655 115.700 -0.004 0.000 3.711 174 S HA -0.255 4.215 4.470 0.000 0.000 0.625 174 S C -0.303 174.295 174.600 -0.003 0.000 2.458 174 S CA 1.374 59.571 58.200 -0.006 0.000 4.059 174 S CB -0.606 62.592 63.200 -0.003 0.000 0.257 174 S HN 1.574 nan 8.310 nan 0.000 0.974 175 L N 0.266 121.488 121.223 -0.001 0.000 1.990 175 L HA -0.095 4.245 4.340 0.000 0.000 0.618 175 L C -1.125 175.747 176.870 0.004 0.000 1.001 175 L CA 0.381 55.222 54.840 0.002 0.000 1.310 175 L CB -1.085 40.978 42.059 0.007 0.000 2.076 175 L HN 0.812 nan 8.230 nan 0.000 1.017 176 D N 2.343 122.744 120.400 0.002 0.000 2.383 176 D HA 0.373 5.013 4.640 0.000 0.000 0.252 176 D C 0.374 176.681 176.300 0.011 0.000 1.166 176 D CA -0.224 53.778 54.000 0.003 0.000 0.879 176 D CB 0.997 41.797 40.800 0.001 0.000 1.164 176 D HN 0.315 nan 8.370 nan 0.000 0.462 177 V N 1.101 121.026 119.914 0.019 0.000 2.599 177 V HA 0.029 4.149 4.120 0.000 0.000 0.300 177 V C 0.809 176.915 176.094 0.019 0.000 1.034 177 V CA -0.253 62.068 62.300 0.034 0.000 1.115 177 V CB 0.934 32.792 31.823 0.057 0.000 0.934 177 V HN 0.441 nan 8.190 nan 0.000 0.485 178 V N 3.766 123.688 119.914 0.013 0.000 3.212 178 V HA 0.344 4.464 4.120 0.000 0.000 0.244 178 V C 0.937 177.033 176.094 0.003 0.000 1.151 178 V CA 0.949 63.251 62.300 0.003 0.000 1.119 178 V CB 0.028 31.846 31.823 -0.008 0.000 0.838 178 V HN 1.025 nan 8.190 nan 0.000 0.470 179 R N -0.444 120.059 120.500 0.005 0.000 2.561 179 R HA 0.570 4.910 4.340 0.000 0.000 0.266 179 R C -2.214 174.086 176.300 0.001 0.000 1.091 179 R CA -0.282 55.819 56.100 0.001 0.000 0.927 179 R CB 2.448 32.743 30.300 -0.008 0.000 1.240 179 R HN 0.015 nan 8.270 nan 0.000 0.449 180 V N 2.784 122.700 119.914 0.003 0.000 2.581 180 V HA 0.500 4.620 4.120 0.000 0.000 0.303 180 V C -0.902 175.180 176.094 -0.021 0.000 1.041 180 V CA -0.437 61.857 62.300 -0.010 0.000 0.907 180 V CB 1.845 33.676 31.823 0.014 0.000 0.994 180 V HN 0.773 nan 8.190 nan 0.000 0.442 181 D N 2.495 122.871 120.400 -0.040 0.000 2.333 181 D HA 0.547 5.187 4.640 0.000 0.000 0.225 181 D C 0.018 176.288 176.300 -0.050 0.000 1.345 181 D CA 0.007 53.985 54.000 -0.037 0.000 0.971 181 D CB 1.534 42.316 40.800 -0.029 0.000 1.451 181 D HN 0.709 nan 8.370 nan 0.000 0.561 182 A N 2.893 125.684 122.820 -0.049 0.000 2.311 182 A HA 0.412 4.732 4.320 0.000 0.000 0.269 182 A C 0.701 178.260 177.584 -0.040 0.000 1.514 182 A CA 0.892 52.898 52.037 -0.053 0.000 0.827 182 A CB -0.270 18.702 19.000 -0.048 0.000 1.358 182 A HN 0.709 nan 8.150 nan 0.000 0.549 183 E N -2.264 117.915 120.200 -0.036 0.000 2.808 183 E HA -0.299 4.051 4.350 0.000 0.000 0.263 183 E C 0.545 177.128 176.600 -0.029 0.000 1.151 183 E CA 1.820 58.203 56.400 -0.028 0.000 0.750 183 E CB -1.218 28.470 29.700 -0.020 0.000 1.357 183 E HN 0.619 nan 8.360 nan 0.000 0.439 184 R N -0.821 119.657 120.500 -0.037 0.000 2.258 184 R HA 0.043 4.383 4.340 0.000 0.000 0.188 184 R C -0.677 175.594 176.300 -0.048 0.000 0.793 184 R CA 0.320 56.398 56.100 -0.037 0.000 1.301 184 R CB 0.359 30.640 30.300 -0.032 0.000 1.582 184 R HN 0.150 nan 8.270 nan 0.000 0.448 185 N N 0.879 119.543 118.700 -0.060 0.000 2.740 185 N HA -0.207 4.533 4.740 0.000 0.000 0.248 185 N C -0.727 174.730 175.510 -0.089 0.000 1.062 185 N CA 0.930 53.932 53.050 -0.080 0.000 0.704 185 N CB -1.119 37.324 38.487 -0.072 0.000 0.968 185 N HN 0.113 nan 8.380 nan 0.000 0.547 186 L N -0.333 120.840 121.223 -0.084 0.000 2.751 186 L HA 0.817 5.157 4.340 0.000 0.000 0.241 186 L C 0.128 176.939 176.870 -0.100 0.000 1.146 186 L CA -0.654 54.139 54.840 -0.079 0.000 0.879 186 L CB 0.379 42.405 42.059 -0.055 0.000 1.687 186 L HN 0.213 nan 8.230 nan 0.000 0.527 187 L N 0.356 121.535 121.223 -0.074 0.000 5.396 187 L HA 0.230 4.570 4.340 0.000 0.000 0.241 187 L C -2.016 174.831 176.870 -0.038 0.000 1.175 187 L CA 0.087 54.890 54.840 -0.062 0.000 1.003 187 L CB -0.089 41.906 42.059 -0.107 0.000 1.664 187 L HN 0.278 nan 8.230 nan 0.000 0.436 188 L N 5.439 126.649 121.223 -0.022 0.000 2.295 188 L HA 0.899 5.239 4.340 0.000 0.000 0.285 188 L C 0.316 177.183 176.870 -0.004 0.000 1.035 188 L CA -1.003 53.825 54.840 -0.020 0.000 0.806 188 L CB 1.632 43.677 42.059 -0.024 0.000 1.214 188 L HN 0.478 nan 8.230 nan 0.000 0.426 189 V N 0.178 120.090 119.914 -0.004 0.000 3.103 189 V HA 0.473 4.593 4.120 0.000 0.000 0.318 189 V C 0.393 176.483 176.094 -0.007 0.000 1.114 189 V CA -1.207 61.097 62.300 0.006 0.000 1.020 189 V CB 1.692 33.526 31.823 0.017 0.000 1.085 189 V HN 0.618 nan 8.190 nan 0.000 0.446 190 K N 1.988 122.386 120.400 -0.004 0.000 3.414 190 K HA 0.284 4.604 4.320 0.000 0.000 0.297 190 K C 0.726 177.317 176.600 -0.015 0.000 0.885 190 K CA 0.974 57.254 56.287 -0.011 0.000 1.051 190 K CB -1.497 30.999 32.500 -0.007 0.000 1.158 190 K HN 1.695 nan 8.250 nan 0.000 0.365 191 G N 0.551 109.340 108.800 -0.019 0.000 3.719 191 G HA2 0.081 4.041 3.960 0.000 0.000 0.392 191 G HA3 0.081 4.041 3.960 0.000 0.000 0.392 191 G C -0.002 174.888 174.900 -0.017 0.000 1.348 191 G CA 0.047 45.134 45.100 -0.022 0.000 1.294 191 G HN 1.402 nan 8.290 nan 0.000 0.574 192 A N -0.624 122.186 122.820 -0.017 0.000 3.955 192 A HA 0.423 4.743 4.320 0.000 0.000 0.233 192 A C 0.680 178.257 177.584 -0.011 0.000 1.195 192 A CA 0.663 52.691 52.037 -0.015 0.000 0.781 192 A CB -1.816 17.176 19.000 -0.013 0.000 0.975 192 A HN 2.738 nan 8.150 nan 0.000 0.427 193 V N -0.920 118.987 119.914 -0.011 0.000 2.919 193 V HA 1.026 5.146 4.120 0.000 0.000 0.316 193 V C -2.179 173.908 176.094 -0.011 0.000 1.077 193 V CA -1.839 60.456 62.300 -0.008 0.000 0.977 193 V CB 1.795 33.615 31.823 -0.005 0.000 1.039 193 V HN 0.679 nan 8.190 nan 0.000 0.441 194 P HA 0.567 nan 4.420 nan 0.000 0.274 194 P C 0.213 177.505 177.300 -0.014 0.000 1.231 194 P CA 1.142 64.233 63.100 -0.014 0.000 0.790 194 P CB 0.948 32.640 31.700 -0.013 0.000 0.951 195 G N 0.155 108.944 108.800 -0.019 0.000 2.619 195 G HA2 0.270 4.230 3.960 0.000 0.000 0.686 195 G HA3 0.270 4.230 3.960 0.000 0.000 0.686 195 G C -0.520 174.370 174.900 -0.017 0.000 1.256 195 G CA -0.395 44.695 45.100 -0.016 0.000 0.826 195 G HN 0.618 nan 8.290 nan 0.000 0.619 196 A N 0.307 123.118 122.820 -0.015 0.000 2.296 196 A HA 0.827 5.147 4.320 0.000 0.000 0.264 196 A C 1.257 178.834 177.584 -0.012 0.000 1.097 196 A CA 0.928 52.957 52.037 -0.015 0.000 0.811 196 A CB -0.063 18.929 19.000 -0.014 0.000 1.072 196 A HN 2.036 nan 8.150 nan 0.000 0.495 197 T N 0.126 114.672 114.554 -0.012 0.000 2.906 197 T HA 0.394 4.744 4.350 0.000 0.000 0.320 197 T C 1.532 176.227 174.700 -0.008 0.000 1.088 197 T CA 1.058 63.151 62.100 -0.012 0.000 1.120 197 T CB 0.398 69.258 68.868 -0.012 0.000 1.000 197 T HN 2.145 nan 8.240 nan 0.000 0.550 198 G N 1.530 110.325 108.800 -0.009 0.000 2.245 198 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 198 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 198 G C 0.386 175.289 174.900 0.005 0.000 0.985 198 G CA 0.312 45.411 45.100 -0.003 0.000 0.625 198 G HN 1.269 nan 8.290 nan 0.000 0.536 199 S N 0.445 116.147 115.700 0.005 0.000 2.632 199 S HA 0.572 5.042 4.470 0.000 0.000 0.267 199 S C -0.124 174.487 174.600 0.018 0.000 1.276 199 S CA -0.487 57.723 58.200 0.017 0.000 0.998 199 S CB 1.748 64.955 63.200 0.012 0.000 0.953 199 S HN 0.199 nan 8.310 nan 0.000 0.547 200 D N 0.093 120.521 120.400 0.047 0.000 2.357 200 D HA 0.537 5.177 4.640 0.000 0.000 0.242 200 D C -0.660 175.644 176.300 0.006 0.000 1.153 200 D CA 0.008 54.035 54.000 0.045 0.000 0.918 200 D CB 0.556 41.455 40.800 0.166 0.000 1.181 200 D HN 0.302 nan 8.370 nan 0.000 0.435 201 L N 1.527 122.715 121.223 -0.058 0.000 2.493 201 L HA 0.434 4.774 4.340 0.000 0.000 0.265 201 L C -1.071 175.745 176.870 -0.090 0.000 0.954 201 L CA -0.334 54.474 54.840 -0.053 0.000 0.844 201 L CB 1.819 43.847 42.059 -0.051 0.000 1.302 201 L HN 0.331 nan 8.230 nan 0.000 0.405 202 I N 4.731 125.286 120.570 -0.025 0.000 2.405 202 I HA 0.366 4.536 4.170 0.000 0.000 0.280 202 I C -0.616 175.559 176.117 0.097 0.000 1.027 202 I CA -0.789 60.522 61.300 0.020 0.000 1.161 202 I CB 1.840 39.861 38.000 0.035 0.000 1.300 202 I HN 0.279 nan 8.210 nan 0.000 0.463 203 V N 7.962 127.958 119.914 0.137 0.000 2.328 203 V HA 0.438 4.558 4.120 0.000 0.000 0.278 203 V C -0.260 176.015 176.094 0.302 0.000 1.021 203 V CA -0.201 62.222 62.300 0.205 0.000 0.838 203 V CB 1.162 33.126 31.823 0.235 0.000 0.999 203 V HN 0.637 nan 8.190 nan 0.000 0.447 204 K N 7.851 128.357 120.400 0.176 0.000 2.185 204 K HA 0.625 4.945 4.320 0.000 0.000 0.240 204 K C -2.716 173.814 176.600 -0.117 0.000 0.983 204 K CA -2.054 54.274 56.287 0.068 0.000 0.873 204 K CB 1.694 34.266 32.500 0.120 0.000 1.118 204 K HN 0.433 nan 8.250 nan 0.000 0.441 205 P HA 0.020 nan 4.420 nan 0.000 0.275 205 P C -0.796 176.425 177.300 -0.132 0.000 1.227 205 P CA -0.212 62.710 63.100 -0.296 0.000 0.781 205 P CB 0.748 32.238 31.700 -0.351 0.000 0.906 206 A N 2.723 125.483 122.820 -0.100 0.000 2.520 206 A HA 0.167 4.487 4.320 0.000 0.000 0.235 206 A C 1.253 178.811 177.584 -0.044 0.000 1.065 206 A CA 0.243 52.249 52.037 -0.051 0.000 0.764 206 A CB -0.266 18.710 19.000 -0.039 0.000 1.002 206 A HN 0.522 nan 8.150 nan 0.000 0.502 207 V N -0.993 118.906 119.914 -0.025 0.000 3.528 207 V HA 0.314 4.434 4.120 0.000 0.000 0.294 207 V C 0.434 176.520 176.094 -0.014 0.000 1.404 207 V CA 0.320 62.609 62.300 -0.018 0.000 1.065 207 V CB -0.860 30.959 31.823 -0.008 0.000 0.904 207 V HN 0.690 nan 8.190 nan 0.000 0.435 208 K N 1.110 121.502 120.400 -0.014 0.000 2.211 208 K HA 0.823 5.143 4.320 0.000 0.000 0.237 208 K C 0.617 177.209 176.600 -0.014 0.000 1.002 208 K CA -0.155 56.126 56.287 -0.011 0.000 0.885 208 K CB 1.785 34.281 32.500 -0.007 0.000 1.136 208 K HN 0.342 nan 8.250 nan 0.000 0.448 209 A N 0.000 122.813 122.820 -0.011 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 209 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486