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 2fhi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFRFGQHLIK PSVVFLKTEL SFALVNRKPV VPGHVLVCPL RPVERFHDLR DATA SEQUENCE PDEVADLFQT TQRVGTVVEK HFHGTSLTFS MQDGPEAGQT VKHVNVHVLP DATA SEQUENCE RKAGDXXXXX XXXXXXXXXX XXXXXXXWRS EEEMAAEAAA LRVYFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.205 174.600 -0.658 0.000 1.055 2 S CA 0.000 58.029 58.200 -0.285 0.000 1.107 2 S CB 0.000 62.996 63.200 -0.340 0.000 0.593 3 F N 2.566 122.391 119.950 -0.208 0.000 2.493 3 F HA 0.579 5.107 4.527 0.003 0.000 0.329 3 F C 0.559 176.282 175.800 -0.130 0.000 1.126 3 F CA -0.778 56.997 58.000 -0.375 0.000 0.937 3 F CB 1.321 39.873 39.000 -0.746 0.000 1.146 3 F HN -0.149 nan 8.300 nan 0.000 0.442 4 R N 2.509 123.053 120.500 0.075 0.000 2.404 4 R HA 0.519 4.861 4.340 0.003 0.000 0.291 4 R C -1.401 175.110 176.300 0.352 0.000 1.025 4 R CA -0.593 55.629 56.100 0.204 0.000 0.991 4 R CB 1.236 31.645 30.300 0.181 0.000 1.053 4 R HN 0.555 nan 8.270 nan 0.000 0.479 5 F N 2.141 122.163 119.950 0.119 0.000 3.050 5 F HA 0.342 4.871 4.527 0.003 0.000 0.382 5 F C 0.364 176.240 175.800 0.128 0.000 1.246 5 F CA 0.160 58.134 58.000 -0.044 0.000 1.217 5 F CB 0.468 39.479 39.000 0.018 0.000 1.795 5 F HN 0.848 nan 8.300 nan 0.000 0.622 6 G N 3.819 112.662 108.800 0.071 0.000 2.523 6 G HA2 -0.279 3.683 3.960 0.003 0.000 0.271 6 G HA3 -0.279 3.683 3.960 0.003 0.000 0.271 6 G C 0.330 175.220 174.900 -0.018 0.000 1.146 6 G CA 0.303 45.384 45.100 -0.033 0.000 0.961 6 G HN 0.478 nan 8.290 nan 0.000 0.549 7 Q N 1.812 121.516 119.800 -0.160 0.000 2.220 7 Q HA 0.219 4.561 4.340 0.003 0.000 0.205 7 Q C 0.461 176.296 176.000 -0.275 0.000 0.865 7 Q CA 0.375 56.053 55.803 -0.208 0.000 0.960 7 Q CB 0.250 28.840 28.738 -0.248 0.000 1.097 7 Q HN 0.739 nan 8.270 nan 0.000 0.493 8 H N -0.397 118.717 119.070 0.073 0.000 2.651 8 H HA 0.375 4.932 4.556 0.003 0.000 0.353 8 H C -0.597 174.808 175.328 0.129 0.000 1.178 8 H CA -0.962 55.150 56.048 0.106 0.000 1.224 8 H CB 1.758 31.609 29.762 0.148 0.000 1.702 8 H HN -0.043 nan 8.280 nan 0.000 0.550 9 L N 2.481 123.856 121.223 0.253 0.000 2.313 9 L HA 0.241 4.583 4.340 0.003 0.000 0.283 9 L C -0.535 176.438 176.870 0.171 0.000 1.013 9 L CA -0.658 54.283 54.840 0.168 0.000 0.816 9 L CB 1.035 43.153 42.059 0.099 0.000 1.236 9 L HN 0.425 nan 8.230 nan 0.000 0.419 10 I N 4.208 124.884 120.570 0.177 0.000 2.297 10 I HA 0.234 4.406 4.170 0.003 0.000 0.291 10 I C 0.579 176.783 176.117 0.145 0.000 1.033 10 I CA -0.683 60.700 61.300 0.138 0.000 1.253 10 I CB 0.775 38.850 38.000 0.124 0.000 1.396 10 I HN 0.481 nan 8.210 nan 0.000 0.476 11 K N 8.117 128.568 120.400 0.085 0.000 2.447 11 K HA 0.054 4.375 4.320 0.003 0.000 0.281 11 K C -1.349 175.290 176.600 0.065 0.000 1.031 11 K CA -0.923 55.410 56.287 0.078 0.000 1.019 11 K CB 0.601 33.126 32.500 0.042 0.000 0.918 11 K HN 0.286 nan 8.250 nan 0.000 0.476 12 P HA -0.283 nan 4.420 nan 0.000 0.217 12 P C 1.111 178.403 177.300 -0.013 0.000 1.148 12 P CA 1.377 64.525 63.100 0.080 0.000 0.834 12 P CB 0.120 31.924 31.700 0.173 0.000 0.783 13 S N -0.603 115.102 115.700 0.008 0.000 2.402 13 S HA -0.172 4.299 4.470 0.003 0.000 0.233 13 S C 1.671 176.262 174.600 -0.015 0.000 1.030 13 S CA 1.827 60.026 58.200 -0.001 0.000 1.003 13 S CB -1.769 61.433 63.200 0.003 0.000 0.813 13 S HN 0.200 nan 8.310 nan 0.000 0.477 14 V N -1.180 118.712 119.914 -0.037 0.000 3.444 14 V HA 0.541 4.663 4.120 0.003 0.000 0.308 14 V C 0.206 176.266 176.094 -0.056 0.000 1.371 14 V CA -0.601 61.675 62.300 -0.040 0.000 1.141 14 V CB -0.174 31.615 31.823 -0.058 0.000 1.037 14 V HN 0.299 nan 8.190 nan 0.000 0.433 15 V N 2.415 122.251 119.914 -0.130 0.000 2.407 15 V HA 0.427 4.549 4.120 0.003 0.000 0.278 15 V C 0.525 176.565 176.094 -0.089 0.000 1.037 15 V CA -0.193 61.951 62.300 -0.260 0.000 0.900 15 V CB 1.032 32.463 31.823 -0.654 0.000 0.983 15 V HN 0.617 nan 8.190 nan 0.000 0.459 16 F N 4.702 124.535 119.950 -0.195 0.000 2.688 16 F HA 0.769 5.298 4.527 0.003 0.000 0.310 16 F C -0.601 175.057 175.800 -0.237 0.000 1.098 16 F CA -0.505 57.407 58.000 -0.147 0.000 1.228 16 F CB 0.432 39.388 39.000 -0.073 0.000 1.042 16 F HN 0.368 nan 8.300 nan 0.000 0.557 17 L N 1.752 122.675 121.223 -0.500 0.000 2.612 17 L HA 0.549 4.891 4.340 0.003 0.000 0.256 17 L C -1.667 174.985 176.870 -0.363 0.000 0.949 17 L CA -1.141 53.383 54.840 -0.526 0.000 0.867 17 L CB 2.165 43.651 42.059 -0.954 0.000 1.417 17 L HN 0.230 nan 8.230 nan 0.000 0.414 18 K N 1.929 122.210 120.400 -0.200 0.000 2.589 18 K HA 0.682 5.004 4.320 0.003 0.000 0.253 18 K C -1.067 175.521 176.600 -0.021 0.000 0.974 18 K CA 0.051 56.307 56.287 -0.052 0.000 0.835 18 K CB 1.634 34.160 32.500 0.044 0.000 1.272 18 K HN 0.858 nan 8.250 nan 0.000 0.444 19 T N -0.270 114.287 114.554 0.006 0.000 2.849 19 T HA 0.216 4.568 4.350 0.003 0.000 0.272 19 T C 1.163 175.887 174.700 0.041 0.000 1.046 19 T CA 0.190 62.298 62.100 0.013 0.000 0.983 19 T CB 0.770 69.638 68.868 -0.001 0.000 1.721 19 T HN 0.706 nan 8.240 nan 0.000 0.594 20 E N -0.078 120.145 120.200 0.038 0.000 2.230 20 E HA 0.115 4.467 4.350 0.003 0.000 0.192 20 E C 1.750 178.382 176.600 0.054 0.000 0.987 20 E CA 0.658 57.082 56.400 0.040 0.000 0.841 20 E CB -0.307 29.413 29.700 0.033 0.000 0.783 20 E HN 0.601 nan 8.360 nan 0.000 0.481 21 L N 0.126 121.387 121.223 0.063 0.000 2.653 21 L HA 0.292 4.634 4.340 0.003 0.000 0.230 21 L C 0.631 177.571 176.870 0.117 0.000 1.055 21 L CA -0.110 54.779 54.840 0.082 0.000 0.880 21 L CB 0.612 42.713 42.059 0.070 0.000 1.195 21 L HN 0.010 nan 8.230 nan 0.000 0.492 22 S N 0.176 115.932 115.700 0.094 0.000 2.801 22 S HA 0.791 5.263 4.470 0.003 0.000 0.312 22 S C -0.753 173.951 174.600 0.172 0.000 1.112 22 S CA -0.527 57.727 58.200 0.090 0.000 0.943 22 S CB 1.947 65.117 63.200 -0.051 0.000 1.269 22 S HN 0.155 nan 8.310 nan 0.000 0.558 23 F N -2.123 117.735 119.950 -0.154 0.000 2.744 23 F HA 0.850 5.380 4.527 0.003 0.000 0.311 23 F C -1.302 174.238 175.800 -0.434 0.000 1.144 23 F CA -1.304 56.529 58.000 -0.280 0.000 0.938 23 F CB 0.614 39.499 39.000 -0.191 0.000 1.292 23 F HN 0.834 nan 8.300 nan 0.000 0.444 24 A N 2.524 124.997 122.820 -0.578 0.000 2.454 24 A HA 0.971 5.293 4.320 0.003 0.000 0.302 24 A C -1.455 175.643 177.584 -0.809 0.000 1.079 24 A CA -0.564 50.957 52.037 -0.860 0.000 0.731 24 A CB 1.885 20.222 19.000 -1.105 0.000 1.299 24 A HN 1.731 nan 8.150 nan 0.000 0.413 25 L N -0.402 120.481 121.223 -0.567 0.000 2.630 25 L HA 0.942 5.284 4.340 0.003 0.000 0.258 25 L C -0.463 176.372 176.870 -0.060 0.000 1.072 25 L CA -1.142 53.547 54.840 -0.253 0.000 0.885 25 L CB 1.416 43.306 42.059 -0.282 0.000 1.502 25 L HN 0.925 nan 8.230 nan 0.000 0.406 26 V N -1.290 118.614 119.914 -0.017 0.000 3.134 26 V HA 0.568 4.690 4.120 0.003 0.000 0.313 26 V C -0.398 175.589 176.094 -0.178 0.000 1.069 26 V CA -0.409 61.856 62.300 -0.057 0.000 1.048 26 V CB 1.418 33.221 31.823 -0.033 0.000 1.119 26 V HN 0.926 nan 8.190 nan 0.000 0.461 27 N N 0.311 118.882 118.700 -0.215 0.000 2.466 27 N HA 0.487 5.229 4.740 0.003 0.000 0.294 27 N C 0.515 175.913 175.510 -0.186 0.000 1.129 27 N CA -0.833 52.074 53.050 -0.239 0.000 0.931 27 N CB 1.751 40.032 38.487 -0.344 0.000 1.193 27 N HN 0.723 nan 8.380 nan 0.000 0.500 28 R N 1.153 121.564 120.500 -0.149 0.000 2.161 28 R HA 0.087 4.429 4.340 0.003 0.000 0.213 28 R C -0.429 175.787 176.300 -0.140 0.000 1.055 28 R CA 1.270 57.265 56.100 -0.175 0.000 0.996 28 R CB 0.294 30.549 30.300 -0.076 0.000 0.901 28 R HN 0.476 nan 8.270 nan 0.000 0.456 29 K N 0.987 121.359 120.400 -0.047 0.000 2.827 29 K HA 0.305 4.627 4.320 0.003 0.000 0.186 29 K C -2.607 174.017 176.600 0.041 0.000 1.093 29 K CA -1.678 54.623 56.287 0.024 0.000 0.993 29 K CB 1.783 34.349 32.500 0.109 0.000 1.199 29 K HN -0.010 nan 8.250 nan 0.000 0.598 30 P HA -0.017 nan 4.420 nan 0.000 0.269 30 P C 0.844 178.254 177.300 0.183 0.000 1.209 30 P CA -0.349 62.819 63.100 0.112 0.000 0.776 30 P CB 1.215 32.895 31.700 -0.034 0.000 0.876 31 V N 1.763 121.857 119.914 0.301 0.000 2.719 31 V HA -0.061 4.061 4.120 0.003 0.000 0.252 31 V C 1.182 177.246 176.094 -0.050 0.000 1.065 31 V CA 1.423 63.728 62.300 0.008 0.000 1.086 31 V CB -0.265 31.423 31.823 -0.224 0.000 0.700 31 V HN 0.592 nan 8.190 nan 0.000 0.467 32 V N -4.412 115.469 119.914 -0.055 0.000 3.012 32 V HA 0.592 4.714 4.120 0.003 0.000 0.307 32 V C -3.129 172.876 176.094 -0.148 0.000 1.166 32 V CA -2.788 59.455 62.300 -0.094 0.000 0.974 32 V CB 1.649 33.400 31.823 -0.120 0.000 1.040 32 V HN -0.021 nan 8.190 nan 0.000 0.428 33 P HA 0.248 nan 4.420 nan 0.000 0.259 33 P C 1.028 177.863 177.300 -0.774 0.000 1.163 33 P CA 2.132 65.027 63.100 -0.341 0.000 0.760 33 P CB 0.360 31.975 31.700 -0.142 0.000 0.762 34 G N 1.661 109.731 108.800 -1.217 0.000 2.141 34 G HA2 -0.243 3.718 3.960 0.003 0.000 0.231 34 G HA3 -0.243 3.718 3.960 0.003 0.000 0.231 34 G C 0.142 174.778 174.900 -0.439 0.000 0.984 34 G CA -0.059 44.154 45.100 -1.479 0.000 0.660 34 G HN 0.872 nan 8.290 nan 0.000 0.525 35 H N 0.345 119.196 119.070 -0.366 0.000 2.944 35 H HA 0.502 5.060 4.556 0.003 0.000 0.278 35 H C 0.505 175.758 175.328 -0.126 0.000 1.083 35 H CA 0.119 56.056 56.048 -0.186 0.000 1.479 35 H CB 0.586 30.269 29.762 -0.132 0.000 1.486 35 H HN 0.634 nan 8.280 nan 0.000 0.493 36 V N 3.260 123.155 119.914 -0.031 0.000 3.156 36 V HA 0.623 4.745 4.120 0.003 0.000 0.311 36 V C -0.928 175.075 176.094 -0.151 0.000 1.208 36 V CA -1.152 61.077 62.300 -0.119 0.000 1.063 36 V CB 2.238 34.128 31.823 0.112 0.000 1.098 36 V HN 0.619 nan 8.190 nan 0.000 0.452 37 L N 0.622 121.690 121.223 -0.259 0.000 2.341 37 L HA 0.875 5.217 4.340 0.003 0.000 0.267 37 L C -1.072 175.530 176.870 -0.446 0.000 1.009 37 L CA -0.979 53.640 54.840 -0.369 0.000 0.819 37 L CB 2.148 43.891 42.059 -0.526 0.000 1.323 37 L HN 0.517 nan 8.230 nan 0.000 0.425 38 V N 0.432 120.087 119.914 -0.431 0.000 2.483 38 V HA 0.530 4.651 4.120 0.003 0.000 0.297 38 V C -0.584 175.208 176.094 -0.505 0.000 1.027 38 V CA -0.478 61.521 62.300 -0.501 0.000 0.855 38 V CB 1.565 33.158 31.823 -0.384 0.000 0.995 38 V HN 0.904 nan 8.190 nan 0.000 0.424 39 C N 5.962 124.857 119.300 -0.675 0.000 2.712 39 C HA 0.680 5.142 4.460 0.003 0.000 0.308 39 C C -2.565 172.300 174.990 -0.209 0.000 1.201 39 C CA -1.619 57.136 59.018 -0.439 0.000 1.554 39 C CB 2.293 29.692 27.740 -0.569 0.000 2.117 39 C HN 0.629 nan 8.230 nan 0.000 0.480 40 P HA 0.152 nan 4.420 nan 0.000 0.272 40 P C 0.478 178.025 177.300 0.412 0.000 1.223 40 P CA 0.079 63.297 63.100 0.197 0.000 0.784 40 P CB 0.884 32.688 31.700 0.173 0.000 0.923 41 L N 0.346 121.805 121.223 0.393 0.000 2.131 41 L HA -0.066 4.276 4.340 0.003 0.000 0.210 41 L C 1.839 178.906 176.870 0.329 0.000 1.092 41 L CA 1.200 56.295 54.840 0.424 0.000 0.759 41 L CB -0.371 41.826 42.059 0.231 0.000 0.903 41 L HN 0.417 nan 8.230 nan 0.000 0.435 42 R N 1.893 122.528 120.500 0.225 0.000 2.234 42 R HA 0.147 4.489 4.340 0.003 0.000 0.324 42 R C -2.212 174.129 176.300 0.068 0.000 1.054 42 R CA -1.742 54.437 56.100 0.131 0.000 0.912 42 R CB 0.770 31.110 30.300 0.068 0.000 1.030 42 R HN -0.153 nan 8.270 nan 0.000 0.455 43 P HA 0.009 nan 4.420 nan 0.000 0.263 43 P C -0.495 176.634 177.300 -0.285 0.000 1.601 43 P CA -0.076 62.871 63.100 -0.255 0.000 1.161 43 P CB 0.361 32.103 31.700 0.070 0.000 1.730 44 V N 0.658 120.351 119.914 -0.370 0.000 2.612 44 V HA 0.389 4.510 4.120 0.003 0.000 0.301 44 V C 1.215 177.166 176.094 -0.238 0.000 1.046 44 V CA -0.525 61.652 62.300 -0.205 0.000 0.946 44 V CB 2.329 34.079 31.823 -0.121 0.000 1.003 44 V HN 0.362 nan 8.190 nan 0.000 0.459 45 E N 2.151 122.262 120.200 -0.149 0.000 2.400 45 E HA 0.134 4.486 4.350 0.003 0.000 0.195 45 E C 0.120 176.662 176.600 -0.096 0.000 1.012 45 E CA -0.080 56.256 56.400 -0.107 0.000 0.875 45 E CB 0.476 30.136 29.700 -0.066 0.000 0.859 45 E HN 0.697 nan 8.360 nan 0.000 0.498 46 R N 0.360 120.750 120.500 -0.183 0.000 2.561 46 R HA 0.126 4.468 4.340 0.003 0.000 0.297 46 R C 0.337 176.507 176.300 -0.217 0.000 0.969 46 R CA -0.535 55.411 56.100 -0.256 0.000 0.879 46 R CB 0.718 30.698 30.300 -0.535 0.000 1.178 46 R HN 0.053 nan 8.270 nan 0.000 0.445 47 F N 4.389 124.234 119.950 -0.174 0.000 2.141 47 F HA -0.282 4.246 4.527 0.002 0.000 0.300 47 F C 2.251 178.015 175.800 -0.061 0.000 1.079 47 F CA 2.293 60.257 58.000 -0.061 0.000 1.264 47 F CB -0.211 38.806 39.000 0.029 0.000 1.011 47 F HN 0.680 nan 8.300 nan 0.000 0.487 48 H N -2.166 116.874 119.070 -0.050 0.000 2.545 48 H HA -0.052 4.506 4.556 0.002 0.000 0.282 48 H C 0.735 175.999 175.328 -0.108 0.000 1.020 48 H CA 1.035 56.984 56.048 -0.165 0.000 1.243 48 H CB -0.544 29.167 29.762 -0.085 0.000 1.377 48 H HN 0.228 nan 8.280 nan 0.000 0.581 49 D N 1.120 121.454 120.400 -0.112 0.000 2.340 49 D HA 0.138 4.780 4.640 0.003 0.000 0.220 49 D C 0.515 176.815 176.300 0.000 0.000 1.039 49 D CA 0.063 54.071 54.000 0.013 0.000 0.866 49 D CB 0.465 41.218 40.800 -0.078 0.000 0.913 49 D HN 0.381 nan 8.370 nan 0.000 0.523 50 L N 1.723 122.935 121.223 -0.019 0.000 2.305 50 L HA 0.269 4.611 4.340 0.003 0.000 0.281 50 L C 0.966 177.832 176.870 -0.006 0.000 1.085 50 L CA -0.514 54.335 54.840 0.014 0.000 0.813 50 L CB 1.136 43.245 42.059 0.084 0.000 1.157 50 L HN -0.264 nan 8.230 nan 0.000 0.436 51 R N 3.658 124.169 120.500 0.017 0.000 2.827 51 R HA 0.070 4.411 4.340 0.003 0.000 0.269 51 R C -1.634 174.673 176.300 0.010 0.000 1.048 51 R CA -1.324 54.782 56.100 0.010 0.000 1.173 51 R CB -0.128 30.184 30.300 0.020 0.000 1.070 51 R HN 0.390 nan 8.270 nan 0.000 0.498 52 P HA -0.095 nan 4.420 nan 0.000 0.237 52 P C 0.157 177.479 177.300 0.036 0.000 1.178 52 P CA 0.894 63.998 63.100 0.006 0.000 0.766 52 P CB 0.084 31.779 31.700 -0.008 0.000 0.876 53 D N 0.296 120.720 120.400 0.040 0.000 2.183 53 D HA -0.143 4.499 4.640 0.003 0.000 0.205 53 D C 1.446 177.790 176.300 0.073 0.000 0.962 53 D CA 1.064 55.094 54.000 0.050 0.000 0.849 53 D CB -0.908 39.915 40.800 0.038 0.000 0.978 53 D HN 0.181 nan 8.370 nan 0.000 0.488 54 E N 0.355 120.604 120.200 0.081 0.000 2.274 54 E HA -0.033 4.319 4.350 0.003 0.000 0.194 54 E C 2.185 178.885 176.600 0.165 0.000 0.996 54 E CA 0.392 56.856 56.400 0.106 0.000 0.840 54 E CB 0.280 30.041 29.700 0.101 0.000 0.772 54 E HN 0.148 nan 8.360 nan 0.000 0.491 55 V N 1.137 121.163 119.914 0.186 0.000 2.488 55 V HA -0.138 3.984 4.120 0.003 0.000 0.246 55 V C 2.222 178.498 176.094 0.304 0.000 1.046 55 V CA 1.544 64.034 62.300 0.317 0.000 1.053 55 V CB -0.289 31.653 31.823 0.199 0.000 0.679 55 V HN 0.287 nan 8.190 nan 0.000 0.458 56 A N -0.191 122.734 122.820 0.175 0.000 1.855 56 A HA -0.267 4.055 4.320 0.003 0.000 0.215 56 A C 2.193 179.869 177.584 0.153 0.000 1.191 56 A CA 1.882 54.007 52.037 0.146 0.000 0.613 56 A CB -0.732 18.320 19.000 0.087 0.000 0.829 56 A HN 0.514 nan 8.150 nan 0.000 0.442 57 D N -0.301 120.169 120.400 0.116 0.000 2.123 57 D HA -0.163 4.479 4.640 0.003 0.000 0.196 57 D C 1.851 178.180 176.300 0.048 0.000 0.992 57 D CA 1.610 55.656 54.000 0.077 0.000 0.833 57 D CB -0.131 40.707 40.800 0.064 0.000 0.954 57 D HN 0.266 nan 8.370 nan 0.000 0.455 58 L N -0.334 120.936 121.223 0.078 0.000 2.131 58 L HA -0.101 4.241 4.340 0.003 0.000 0.210 58 L C 1.685 178.346 176.870 -0.348 0.000 1.092 58 L CA 1.514 56.298 54.840 -0.092 0.000 0.759 58 L CB -0.578 41.470 42.059 -0.018 0.000 0.903 58 L HN -0.045 nan 8.230 nan 0.000 0.435 59 F N -1.646 118.304 119.950 0.000 0.000 2.731 59 F HA 0.147 4.676 4.527 0.003 0.000 0.298 59 F C 2.352 178.131 175.800 -0.034 0.000 1.106 59 F CA 0.198 58.176 58.000 -0.037 0.000 1.329 59 F CB -0.053 38.927 39.000 -0.034 0.000 1.100 59 F HN 0.067 nan 8.300 nan 0.000 0.592 60 Q N -0.437 119.421 119.800 0.096 0.000 2.137 60 Q HA -0.096 4.246 4.340 0.003 0.000 0.198 60 Q C 2.058 178.074 176.000 0.028 0.000 0.960 60 Q CA 1.812 57.655 55.803 0.065 0.000 0.847 60 Q CB -0.156 28.621 28.738 0.064 0.000 0.915 60 Q HN 0.208 nan 8.270 nan 0.000 0.448 61 T N -0.115 114.427 114.554 -0.020 0.000 2.788 61 T HA -0.119 4.233 4.350 0.003 0.000 0.268 61 T C 1.785 176.447 174.700 -0.063 0.000 1.044 61 T CA 1.612 63.678 62.100 -0.057 0.000 1.139 61 T CB -0.271 68.521 68.868 -0.127 0.000 0.867 61 T HN 0.280 nan 8.240 nan 0.000 0.454 62 T N 1.580 116.053 114.554 -0.136 0.000 2.867 62 T HA -0.069 4.283 4.350 0.003 0.000 0.268 62 T C 2.015 176.739 174.700 0.039 0.000 1.057 62 T CA 0.942 62.970 62.100 -0.121 0.000 1.136 62 T CB -0.137 68.481 68.868 -0.418 0.000 0.874 62 T HN 0.427 nan 8.240 nan 0.000 0.466 63 Q N 0.641 120.447 119.800 0.010 0.000 2.016 63 Q HA -0.089 4.253 4.340 0.003 0.000 0.200 63 Q C 2.467 178.553 176.000 0.143 0.000 0.978 63 Q CA 1.214 57.047 55.803 0.049 0.000 0.833 63 Q CB 0.056 28.815 28.738 0.036 0.000 0.895 63 Q HN 0.446 nan 8.270 nan 0.000 0.427 64 R N -0.443 120.147 120.500 0.149 0.000 2.082 64 R HA -0.133 4.209 4.340 0.003 0.000 0.234 64 R C 2.394 178.896 176.300 0.337 0.000 1.136 64 R CA 1.662 57.902 56.100 0.234 0.000 0.935 64 R CB -0.727 29.747 30.300 0.289 0.000 0.842 64 R HN 0.129 nan 8.270 nan 0.000 0.430 65 V N 0.730 120.858 119.914 0.355 0.000 2.370 65 V HA -0.265 3.857 4.120 0.003 0.000 0.252 65 V C 2.343 178.635 176.094 0.329 0.000 1.068 65 V CA 2.208 64.776 62.300 0.447 0.000 1.061 65 V CB -1.004 30.969 31.823 0.249 0.000 0.656 65 V HN 0.661 nan 8.190 nan 0.000 0.455 66 G N -1.569 107.409 108.800 0.296 0.000 2.394 66 G HA2 -0.215 3.747 3.960 0.003 0.000 0.215 66 G HA3 -0.215 3.747 3.960 0.003 0.000 0.215 66 G C 1.676 176.668 174.900 0.153 0.000 1.165 66 G CA 1.239 46.490 45.100 0.252 0.000 0.784 66 G HN 0.434 nan 8.290 nan 0.000 0.535 67 T N 0.473 115.116 114.554 0.149 0.000 2.803 67 T HA -0.094 4.258 4.350 0.003 0.000 0.269 67 T C 2.501 177.172 174.700 -0.047 0.000 1.052 67 T CA 1.245 63.382 62.100 0.061 0.000 1.136 67 T CB -0.100 68.804 68.868 0.060 0.000 0.864 67 T HN 0.068 nan 8.240 nan 0.000 0.467 68 V N 1.415 121.277 119.914 -0.088 0.000 2.331 68 V HA -0.079 4.043 4.120 0.003 0.000 0.242 68 V C 2.692 178.590 176.094 -0.328 0.000 1.034 68 V CA 1.560 63.652 62.300 -0.347 0.000 1.027 68 V CB -0.462 31.088 31.823 -0.456 0.000 0.667 68 V HN 0.521 nan 8.190 nan 0.000 0.457 69 V N -1.415 118.456 119.914 -0.072 0.000 2.913 69 V HA -0.145 3.977 4.120 0.003 0.000 0.260 69 V C 2.071 178.240 176.094 0.124 0.000 1.098 69 V CA 2.108 64.481 62.300 0.123 0.000 1.121 69 V CB -0.657 31.315 31.823 0.249 0.000 0.714 69 V HN 0.657 nan 8.190 nan 0.000 0.487 70 E N 0.757 120.963 120.200 0.010 0.000 2.107 70 E HA -0.198 4.153 4.350 0.003 0.000 0.191 70 E C 2.217 178.781 176.600 -0.059 0.000 0.982 70 E CA 1.182 57.582 56.400 0.000 0.000 0.809 70 E CB 0.029 29.729 29.700 -0.001 0.000 0.756 70 E HN 0.719 nan 8.360 nan 0.000 0.459 71 K N -0.463 119.856 120.400 -0.135 0.000 1.991 71 K HA -0.205 4.116 4.320 0.003 0.000 0.207 71 K C 2.315 178.711 176.600 -0.340 0.000 1.045 71 K CA 1.544 57.711 56.287 -0.201 0.000 0.937 71 K CB -0.291 32.095 32.500 -0.190 0.000 0.720 71 K HN 0.091 nan 8.250 nan 0.000 0.438 72 H N -0.436 118.320 119.070 -0.523 0.000 2.289 72 H HA -0.152 4.405 4.556 0.003 0.000 0.296 72 H C 0.944 175.869 175.328 -0.672 0.000 1.091 72 H CA 2.317 57.984 56.048 -0.636 0.000 1.274 72 H CB -0.173 29.041 29.762 -0.912 0.000 1.364 72 H HN 0.193 nan 8.280 nan 0.000 0.490 73 F N -0.324 119.443 119.950 -0.305 0.000 2.664 73 F HA 0.169 4.699 4.527 0.004 0.000 0.301 73 F C 0.089 175.859 175.800 -0.050 0.000 1.126 73 F CA 0.267 58.146 58.000 -0.201 0.000 1.373 73 F CB -0.656 38.285 39.000 -0.098 0.000 1.042 73 F HN 0.211 nan 8.300 nan 0.000 0.535 74 H N -0.737 118.320 119.070 -0.022 0.000 2.702 74 H HA -0.071 4.487 4.556 0.003 0.000 0.328 74 H C 0.760 176.097 175.328 0.015 0.000 1.111 74 H CA 0.302 56.343 56.048 -0.011 0.000 1.109 74 H CB -1.215 28.531 29.762 -0.028 0.000 1.606 74 H HN 0.443 nan 8.280 nan 0.000 0.399 75 G N -0.412 108.434 108.800 0.077 0.000 2.597 75 G HA2 0.544 4.506 3.960 0.003 0.000 0.317 75 G HA3 0.544 4.506 3.960 0.003 0.000 0.317 75 G C 0.785 175.705 174.900 0.034 0.000 1.230 75 G CA -0.209 44.922 45.100 0.052 0.000 0.996 75 G HN 0.349 nan 8.290 nan 0.000 0.490 76 T N -3.204 111.364 114.554 0.023 0.000 3.043 76 T HA 0.502 4.854 4.350 0.003 0.000 0.272 76 T C 0.454 175.165 174.700 0.019 0.000 0.990 76 T CA 0.012 62.125 62.100 0.022 0.000 0.897 76 T CB 0.319 69.200 68.868 0.022 0.000 1.111 76 T HN 0.479 nan 8.240 nan 0.000 0.529 77 S N 0.045 115.750 115.700 0.008 0.000 2.567 77 S HA 0.671 5.142 4.470 0.003 0.000 0.270 77 S C -1.619 172.963 174.600 -0.031 0.000 1.152 77 S CA -0.885 57.319 58.200 0.008 0.000 0.835 77 S CB 1.667 64.873 63.200 0.009 0.000 1.115 77 S HN 0.301 nan 8.310 nan 0.000 0.459 78 L N 1.123 122.323 121.223 -0.039 0.000 2.333 78 L HA 0.745 5.087 4.340 0.003 0.000 0.269 78 L C -0.319 176.433 176.870 -0.197 0.000 1.010 78 L CA -0.442 54.274 54.840 -0.206 0.000 0.818 78 L CB 2.324 44.176 42.059 -0.345 0.000 1.306 78 L HN 0.550 nan 8.230 nan 0.000 0.430 79 T N 1.618 115.958 114.554 -0.357 0.000 2.840 79 T HA 0.609 4.961 4.350 0.003 0.000 0.287 79 T C -1.055 173.463 174.700 -0.303 0.000 0.991 79 T CA -0.256 61.731 62.100 -0.188 0.000 0.964 79 T CB 0.365 69.146 68.868 -0.145 0.000 0.954 79 T HN 0.109 nan 8.240 nan 0.000 0.438 80 F N 1.975 121.948 119.950 0.038 0.000 2.522 80 F HA 0.760 5.288 4.527 0.002 0.000 0.324 80 F C 0.585 176.424 175.800 0.066 0.000 1.077 80 F CA -0.601 57.438 58.000 0.065 0.000 0.944 80 F CB 2.180 41.236 39.000 0.092 0.000 1.175 80 F HN 0.484 nan 8.300 nan 0.000 0.468 81 S N 3.701 119.572 115.700 0.286 0.000 2.578 81 S HA 0.548 5.020 4.470 0.003 0.000 0.285 81 S C -1.720 173.013 174.600 0.220 0.000 1.126 81 S CA -0.810 57.507 58.200 0.195 0.000 0.878 81 S CB 1.172 64.427 63.200 0.092 0.000 1.091 81 S HN 0.772 nan 8.310 nan 0.000 0.450 82 M N 3.771 123.463 119.600 0.154 0.000 2.181 82 M HA 0.474 4.955 4.480 0.003 0.000 0.323 82 M C -1.003 175.363 176.300 0.109 0.000 1.004 82 M CA -0.293 55.084 55.300 0.129 0.000 0.941 82 M CB 1.726 34.332 32.600 0.010 0.000 1.579 82 M HN 0.738 nan 8.290 nan 0.000 0.427 83 Q N 3.237 123.124 119.800 0.145 0.000 2.503 83 Q HA 0.128 4.470 4.340 0.003 0.000 0.227 83 Q C -1.069 174.989 176.000 0.097 0.000 1.109 83 Q CA -0.132 55.734 55.803 0.106 0.000 0.922 83 Q CB 0.444 29.250 28.738 0.113 0.000 1.249 83 Q HN 0.572 nan 8.270 nan 0.000 0.530 84 D N 2.124 122.577 120.400 0.088 0.000 2.741 84 D HA 0.346 4.988 4.640 0.003 0.000 0.233 84 D C -0.122 176.229 176.300 0.085 0.000 1.160 84 D CA 0.284 54.342 54.000 0.096 0.000 1.003 84 D CB -0.095 40.788 40.800 0.139 0.000 1.064 84 D HN 0.706 nan 8.370 nan 0.000 0.503 85 G N 1.532 110.372 108.800 0.067 0.000 2.353 85 G HA2 -0.036 3.926 3.960 0.003 0.000 0.308 85 G HA3 -0.036 3.926 3.960 0.003 0.000 0.308 85 G C -2.434 172.496 174.900 0.049 0.000 1.418 85 G CA -0.884 44.250 45.100 0.058 0.000 0.966 85 G HN -0.041 nan 8.290 nan 0.000 0.638 86 P HA 0.081 nan 4.420 nan 0.000 0.221 86 P C 1.180 178.501 177.300 0.035 0.000 1.150 86 P CA 1.150 64.272 63.100 0.035 0.000 0.800 86 P CB 0.308 32.026 31.700 0.030 0.000 0.787 87 E N -1.116 119.106 120.200 0.037 0.000 2.489 87 E HA 0.155 4.507 4.350 0.003 0.000 0.193 87 E C 1.595 178.215 176.600 0.034 0.000 1.057 87 E CA 0.213 56.632 56.400 0.032 0.000 0.866 87 E CB -0.594 29.125 29.700 0.032 0.000 0.916 87 E HN 0.128 nan 8.360 nan 0.000 0.500 88 A N -0.731 122.113 122.820 0.041 0.000 2.348 88 A HA 0.516 4.838 4.320 0.003 0.000 0.224 88 A C 1.606 179.213 177.584 0.038 0.000 1.227 88 A CA 0.542 52.604 52.037 0.041 0.000 0.885 88 A CB 0.040 19.073 19.000 0.054 0.000 0.933 88 A HN 0.226 nan 8.150 nan 0.000 0.506 89 G N -0.949 107.874 108.800 0.038 0.000 2.176 89 G HA2 -0.247 3.715 3.960 0.003 0.000 0.232 89 G HA3 -0.247 3.715 3.960 0.003 0.000 0.232 89 G C 0.200 175.134 174.900 0.057 0.000 0.986 89 G CA 0.210 45.333 45.100 0.038 0.000 0.643 89 G HN 0.691 nan 8.290 nan 0.000 0.522 90 Q N 0.939 120.777 119.800 0.064 0.000 2.286 90 Q HA 0.372 4.713 4.340 0.003 0.000 0.290 90 Q C 1.784 177.821 176.000 0.061 0.000 1.049 90 Q CA 1.248 57.097 55.803 0.076 0.000 0.923 90 Q CB 0.508 29.284 28.738 0.063 0.000 1.183 90 Q HN 0.609 nan 8.270 nan 0.000 0.383 91 T N -0.205 114.391 114.554 0.071 0.000 3.056 91 T HA 0.119 4.471 4.350 0.003 0.000 0.241 91 T C 0.457 175.172 174.700 0.025 0.000 1.006 91 T CA 0.123 62.256 62.100 0.055 0.000 1.115 91 T CB 0.369 69.284 68.868 0.077 0.000 0.939 91 T HN 0.329 nan 8.240 nan 0.000 0.462 92 V N 2.693 122.605 119.914 -0.003 0.000 2.394 92 V HA 0.448 4.570 4.120 0.003 0.000 0.282 92 V C -0.310 175.730 176.094 -0.089 0.000 1.031 92 V CA -0.995 61.235 62.300 -0.115 0.000 0.881 92 V CB 1.025 32.621 31.823 -0.377 0.000 0.982 92 V HN 0.373 nan 8.190 nan 0.000 0.451 93 K N 6.421 126.778 120.400 -0.072 0.000 3.000 93 K HA 0.217 4.539 4.320 0.003 0.000 0.265 93 K C -0.290 176.292 176.600 -0.030 0.000 1.260 93 K CA 0.056 56.320 56.287 -0.038 0.000 1.209 93 K CB -0.484 31.996 32.500 -0.035 0.000 1.484 93 K HN 0.637 nan 8.250 nan 0.000 0.283 94 H N -0.046 118.948 119.070 -0.127 0.000 2.865 94 H HA 0.183 4.741 4.556 0.003 0.000 0.362 94 H C -0.836 174.489 175.328 -0.006 0.000 1.114 94 H CA -0.725 55.277 56.048 -0.077 0.000 1.208 94 H CB 1.437 31.100 29.762 -0.164 0.000 1.727 94 H HN -0.119 nan 8.280 nan 0.000 0.534 95 V N 5.827 125.815 119.914 0.124 0.000 2.673 95 V HA 0.064 4.186 4.120 0.003 0.000 0.303 95 V C 0.456 176.685 176.094 0.225 0.000 1.046 95 V CA 0.310 62.698 62.300 0.146 0.000 1.126 95 V CB 0.521 32.414 31.823 0.116 0.000 0.934 95 V HN 0.806 nan 8.190 nan 0.000 0.487 96 N N 3.132 121.879 118.700 0.077 0.000 2.777 96 N HA 0.148 4.889 4.740 0.003 0.000 0.260 96 N C -1.408 174.013 175.510 -0.148 0.000 1.113 96 N CA -0.558 52.466 53.050 -0.043 0.000 0.996 96 N CB 1.306 39.825 38.487 0.053 0.000 1.584 96 N HN 0.253 nan 8.380 nan 0.000 0.573 97 V N 2.465 122.255 119.914 -0.206 0.000 2.555 97 V HA 0.205 4.327 4.120 0.003 0.000 0.286 97 V C 0.632 176.663 176.094 -0.105 0.000 1.044 97 V CA -0.051 62.180 62.300 -0.114 0.000 1.026 97 V CB 0.213 31.919 31.823 -0.194 0.000 0.981 97 V HN 0.608 nan 8.190 nan 0.000 0.480 98 H N 2.860 121.966 119.070 0.060 0.000 2.517 98 H HA 0.472 5.030 4.556 0.004 0.000 0.317 98 H C -0.776 174.590 175.328 0.063 0.000 1.080 98 H CA -0.415 55.695 56.048 0.104 0.000 1.301 98 H CB 2.011 31.854 29.762 0.136 0.000 1.425 98 H HN 0.450 nan 8.280 nan 0.000 0.471 99 V N 6.061 126.061 119.914 0.144 0.000 2.357 99 V HA 0.197 4.319 4.120 0.003 0.000 0.284 99 V C -0.375 175.670 176.094 -0.082 0.000 1.018 99 V CA -0.694 61.558 62.300 -0.080 0.000 0.841 99 V CB 1.290 33.090 31.823 -0.038 0.000 0.991 99 V HN 0.435 nan 8.190 nan 0.000 0.437 100 L N 7.797 128.873 121.223 -0.244 0.000 2.343 100 L HA 0.578 4.920 4.340 0.003 0.000 0.278 100 L C -2.575 174.163 176.870 -0.219 0.000 0.996 100 L CA -1.528 53.191 54.840 -0.202 0.000 0.831 100 L CB 1.690 43.601 42.059 -0.247 0.000 1.232 100 L HN 0.386 nan 8.230 nan 0.000 0.413 101 P HA 0.292 nan 4.420 nan 0.000 0.271 101 P C -0.767 176.477 177.300 -0.092 0.000 1.218 101 P CA -0.441 62.596 63.100 -0.106 0.000 0.780 101 P CB 0.676 32.359 31.700 -0.027 0.000 0.901 102 R N 2.165 122.625 120.500 -0.065 0.000 2.740 102 R HA 0.592 4.934 4.340 0.003 0.000 0.282 102 R C -0.088 176.202 176.300 -0.016 0.000 0.969 102 R CA -0.779 55.292 56.100 -0.048 0.000 0.918 102 R CB 1.841 32.111 30.300 -0.050 0.000 1.175 102 R HN 0.480 nan 8.270 nan 0.000 0.464 103 K N 0.281 120.672 120.400 -0.014 0.000 2.480 103 K HA 0.632 4.954 4.320 0.003 0.000 0.258 103 K C -0.850 175.746 176.600 -0.006 0.000 0.990 103 K CA -0.947 55.340 56.287 -0.001 0.000 0.857 103 K CB 2.389 34.892 32.500 0.005 0.000 1.384 103 K HN 0.644 nan 8.250 nan 0.000 0.446 104 A N 0.850 123.669 122.820 -0.002 0.000 2.522 104 A HA 0.407 4.729 4.320 0.003 0.000 0.256 104 A C 0.832 178.411 177.584 -0.008 0.000 1.086 104 A CA 0.962 52.997 52.037 -0.004 0.000 0.763 104 A CB -1.160 17.839 19.000 -0.001 0.000 1.024 104 A HN 0.898 nan 8.150 nan 0.000 0.502 105 G N 3.335 112.129 108.800 -0.010 0.000 2.370 105 G HA2 -0.088 3.874 3.960 0.003 0.000 0.295 105 G HA3 -0.088 3.874 3.960 0.003 0.000 0.295 105 G C -0.384 174.507 174.900 -0.015 0.000 1.045 105 G CA 0.368 45.460 45.100 -0.012 0.000 1.199 105 G HN 1.235 nan 8.290 nan 0.000 0.513 130 R N 2.858 122.387 120.500 -1.619 0.000 2.734 130 R HA 0.699 5.041 4.340 0.003 0.000 0.271 130 R C -0.762 174.435 176.300 -1.839 0.000 1.021 130 R CA -0.482 54.735 56.100 -1.472 0.000 0.893 130 R CB 1.309 31.255 30.300 -0.590 0.000 1.244 130 R HN 0.692 nan 8.270 nan 0.000 0.464 131 S N -0.194 114.901 115.700 -1.009 0.000 2.585 131 S HA 0.051 4.523 4.470 0.003 0.000 0.273 131 S C 0.820 175.257 174.600 -0.271 0.000 1.339 131 S CA -0.320 57.619 58.200 -0.435 0.000 1.028 131 S CB 1.159 64.296 63.200 -0.105 0.000 0.906 131 S HN 0.726 nan 8.310 nan 0.000 0.528 132 E N 0.916 121.040 120.200 -0.127 0.000 2.147 132 E HA -0.252 4.100 4.350 0.003 0.000 0.199 132 E C 1.853 178.408 176.600 -0.076 0.000 1.005 132 E CA 1.641 57.989 56.400 -0.087 0.000 0.810 132 E CB -0.104 29.583 29.700 -0.022 0.000 0.736 132 E HN 0.913 nan 8.360 nan 0.000 0.460 133 E N 0.710 120.875 120.200 -0.058 0.000 2.150 133 E HA -0.223 4.128 4.350 0.003 0.000 0.193 133 E C 1.869 178.437 176.600 -0.053 0.000 0.985 133 E CA 0.818 57.195 56.400 -0.039 0.000 0.814 133 E CB 0.098 29.788 29.700 -0.017 0.000 0.752 133 E HN 0.204 nan 8.360 nan 0.000 0.466 134 E N -0.438 119.709 120.200 -0.089 0.000 2.274 134 E HA -0.104 4.248 4.350 0.003 0.000 0.194 134 E C 1.895 178.444 176.600 -0.086 0.000 0.996 134 E CA 0.555 56.902 56.400 -0.088 0.000 0.840 134 E CB 0.159 29.777 29.700 -0.136 0.000 0.772 134 E HN 0.310 nan 8.360 nan 0.000 0.491 135 M N -0.693 118.842 119.600 -0.108 0.000 2.357 135 M HA 0.056 4.538 4.480 0.003 0.000 0.266 135 M C 2.251 178.521 176.300 -0.050 0.000 1.095 135 M CA 0.940 56.184 55.300 -0.093 0.000 1.156 135 M CB 0.244 32.771 32.600 -0.123 0.000 1.365 135 M HN 0.155 nan 8.290 nan 0.000 0.447 136 A N 0.277 123.072 122.820 -0.042 0.000 2.014 136 A HA 0.114 4.436 4.320 0.003 0.000 0.218 136 A C 2.268 179.843 177.584 -0.015 0.000 1.163 136 A CA 1.470 53.494 52.037 -0.021 0.000 0.652 136 A CB -0.616 18.374 19.000 -0.016 0.000 0.808 136 A HN 0.442 nan 8.150 nan 0.000 0.449 137 A N -0.014 122.795 122.820 -0.018 0.000 1.841 137 A HA -0.184 4.138 4.320 0.003 0.000 0.214 137 A C 2.012 179.592 177.584 -0.007 0.000 1.195 137 A CA 1.730 53.761 52.037 -0.009 0.000 0.611 137 A CB -0.680 18.317 19.000 -0.006 0.000 0.835 137 A HN 0.601 nan 8.150 nan 0.000 0.443 138 E N -0.226 119.976 120.200 0.003 0.000 2.097 138 E HA -0.193 4.159 4.350 0.003 0.000 0.196 138 E C 2.097 178.666 176.600 -0.052 0.000 1.000 138 E CA 1.197 57.607 56.400 0.018 0.000 0.804 138 E CB -0.255 29.482 29.700 0.062 0.000 0.740 138 E HN 0.542 nan 8.360 nan 0.000 0.454 139 A N 0.866 123.668 122.820 -0.031 0.000 1.972 139 A HA -0.068 4.254 4.320 0.003 0.000 0.219 139 A C 2.324 179.900 177.584 -0.014 0.000 1.169 139 A CA 1.621 53.651 52.037 -0.012 0.000 0.635 139 A CB -0.578 18.461 19.000 0.065 0.000 0.810 139 A HN 0.411 nan 8.150 nan 0.000 0.446 140 A N -0.117 122.693 122.820 -0.016 0.000 1.898 140 A HA 0.205 4.527 4.320 0.003 0.000 0.216 140 A C 2.484 180.044 177.584 -0.040 0.000 1.181 140 A CA 1.894 53.925 52.037 -0.010 0.000 0.620 140 A CB -0.924 18.070 19.000 -0.011 0.000 0.819 140 A HN 0.977 nan 8.150 nan 0.000 0.442 141 A N -0.182 122.587 122.820 -0.085 0.000 1.898 141 A HA -0.018 4.304 4.320 0.003 0.000 0.216 141 A C 2.119 179.599 177.584 -0.174 0.000 1.181 141 A CA 1.416 53.367 52.037 -0.143 0.000 0.620 141 A CB -0.601 18.300 19.000 -0.165 0.000 0.819 141 A HN 0.457 nan 8.150 nan 0.000 0.442 142 L N -0.971 120.094 121.223 -0.264 0.000 2.191 142 L HA -0.154 4.188 4.340 0.003 0.000 0.212 142 L C 2.731 179.690 176.870 0.147 0.000 1.103 142 L CA 0.963 55.642 54.840 -0.269 0.000 0.769 142 L CB -0.466 41.087 42.059 -0.843 0.000 0.908 142 L HN 0.393 nan 8.230 nan 0.000 0.438 143 R N -0.607 119.987 120.500 0.157 0.000 2.148 143 R HA -0.088 4.254 4.340 0.003 0.000 0.227 143 R C 2.183 178.606 176.300 0.205 0.000 1.103 143 R CA 0.857 57.123 56.100 0.277 0.000 0.983 143 R CB -0.292 30.100 30.300 0.153 0.000 0.874 143 R HN 0.237 nan 8.270 nan 0.000 0.451 144 V N 0.137 120.087 119.914 0.060 0.000 2.343 144 V HA -0.252 3.870 4.120 0.003 0.000 0.247 144 V C 1.629 177.651 176.094 -0.120 0.000 1.051 144 V CA 1.648 63.900 62.300 -0.080 0.000 1.036 144 V CB -0.606 31.079 31.823 -0.229 0.000 0.654 144 V HN 0.261 nan 8.190 nan 0.000 0.451 145 Y N -1.467 118.712 120.300 -0.202 0.000 2.574 145 Y HA -0.031 4.521 4.550 0.004 0.000 0.294 145 Y C 1.785 177.385 175.900 -0.500 0.000 1.142 145 Y CA 0.965 58.838 58.100 -0.378 0.000 1.314 145 Y CB -0.358 37.766 38.460 -0.561 0.000 0.991 145 Y HN 0.240 nan 8.280 nan 0.000 0.555 146 F N -0.861 119.177 119.950 0.148 0.000 2.653 146 F HA 0.181 4.710 4.527 0.003 0.000 0.304 146 F C 1.171 177.010 175.800 0.065 0.000 1.092 146 F CA -0.746 57.319 58.000 0.109 0.000 1.279 146 F CB -0.299 38.778 39.000 0.128 0.000 1.044 146 F HN -0.101 nan 8.300 nan 0.000 0.564 147 Q N 0.000 119.885 119.800 0.142 0.000 2.315 147 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 147 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 147 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481