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 3oi1_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 R N 1.202 121.704 120.500 0.002 0.000 2.445 3 R HA 0.815 5.155 4.340 -0.000 0.000 0.308 3 R C -1.013 175.288 176.300 0.002 0.000 0.961 3 R CA -0.540 55.562 56.100 0.002 0.000 0.862 3 R CB 1.437 31.738 30.300 0.002 0.000 1.144 3 R HN 0.611 nan 8.270 nan 0.000 0.447 4 A N 5.513 128.335 122.820 0.003 0.000 2.412 4 A HA 0.300 4.620 4.320 -0.000 0.000 0.334 4 A C -0.450 177.136 177.584 0.004 0.000 1.419 4 A CA -0.707 51.333 52.037 0.004 0.000 0.930 4 A CB 0.322 19.325 19.000 0.005 0.000 1.149 4 A HN 0.770 nan 8.150 nan 0.000 0.515 5 K N 1.229 121.631 120.400 0.003 0.000 2.319 5 K HA 0.166 4.486 4.320 -0.000 0.000 0.265 5 K C 1.126 177.728 176.600 0.003 0.000 1.000 5 K CA 0.166 56.454 56.287 0.002 0.000 0.943 5 K CB 0.559 33.059 32.500 -0.000 0.000 0.950 5 K HN 0.680 nan 8.250 nan 0.000 0.485 6 T N 1.462 116.018 114.554 0.003 0.000 2.649 6 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 6 T C 1.368 176.070 174.700 0.004 0.000 1.036 6 T CA 1.585 63.688 62.100 0.006 0.000 1.157 6 T CB -0.566 68.303 68.868 0.002 0.000 0.861 6 T HN 0.995 nan 8.240 nan 0.000 0.445 7 G N 0.438 109.237 108.800 -0.001 0.000 2.602 7 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.310 7 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.310 7 G C 1.064 175.962 174.900 -0.004 0.000 1.183 7 G CA 0.573 45.672 45.100 -0.002 0.000 0.979 7 G HN 0.450 nan 8.290 nan 0.000 0.545 8 V N 1.022 120.937 119.914 0.001 0.000 2.300 8 V HA -0.084 4.036 4.120 -0.000 0.000 0.241 8 V C 2.969 179.070 176.094 0.011 0.000 1.034 8 V CA 2.231 64.533 62.300 0.003 0.000 1.021 8 V CB -0.571 31.255 31.823 0.005 0.000 0.662 8 V HN 0.912 nan 8.190 nan 0.000 0.458 9 V N 0.334 120.260 119.914 0.019 0.000 2.308 9 V HA -0.515 3.605 4.120 -0.000 0.000 0.251 9 V C 2.398 178.525 176.094 0.056 0.000 1.055 9 V CA 3.067 65.386 62.300 0.032 0.000 1.105 9 V CB -1.205 30.637 31.823 0.031 0.000 0.785 9 V HN 0.513 nan 8.190 nan 0.000 0.479 10 R N -0.263 120.272 120.500 0.059 0.000 2.103 10 R HA -0.262 4.078 4.340 -0.000 0.000 0.234 10 R C 2.608 178.985 176.300 0.129 0.000 1.132 10 R CA 2.462 58.632 56.100 0.116 0.000 0.925 10 R CB -0.446 29.883 30.300 0.048 0.000 0.842 10 R HN 0.624 nan 8.270 nan 0.000 0.430 11 R N 0.496 120.990 120.500 -0.012 0.000 2.134 11 R HA -0.225 4.115 4.340 -0.000 0.000 0.248 11 R C 2.276 178.617 176.300 0.070 0.000 1.143 11 R CA 2.171 58.252 56.100 -0.031 0.000 0.957 11 R CB -0.236 30.040 30.300 -0.039 0.000 0.867 11 R HN 0.261 nan 8.270 nan 0.000 0.441 12 R N 0.465 121.003 120.500 0.063 0.000 2.088 12 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 12 R C 2.386 178.738 176.300 0.086 0.000 1.136 12 R CA 1.922 58.059 56.100 0.061 0.000 0.926 12 R CB -0.431 29.892 30.300 0.039 0.000 0.837 12 R HN 0.278 nan 8.270 nan 0.000 0.429 13 K N 0.143 120.603 120.400 0.101 0.000 2.107 13 K HA -0.244 4.076 4.320 -0.000 0.000 0.211 13 K C 2.023 178.651 176.600 0.047 0.000 1.049 13 K CA 1.913 58.239 56.287 0.066 0.000 0.927 13 K CB -0.481 32.052 32.500 0.055 0.000 0.714 13 K HN 0.398 nan 8.250 nan 0.000 0.452 14 H N 1.018 120.088 119.070 -0.000 0.000 2.299 14 H HA -0.093 4.463 4.556 -0.000 0.000 0.302 14 H C 2.277 177.602 175.328 -0.005 0.000 1.078 14 H CA 2.104 58.150 56.048 -0.004 0.000 1.323 14 H CB -0.195 29.565 29.762 -0.003 0.000 1.381 14 H HN 0.317 nan 8.280 nan 0.000 0.498 15 K N 1.313 121.795 120.400 0.136 0.000 2.059 15 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 15 K C 1.840 178.460 176.600 0.034 0.000 1.050 15 K CA 2.029 58.354 56.287 0.064 0.000 0.927 15 K CB -0.181 32.345 32.500 0.044 0.000 0.714 15 K HN 0.153 nan 8.250 nan 0.000 0.447 16 K N 0.624 121.041 120.400 0.028 0.000 1.987 16 K HA -0.115 4.205 4.320 -0.000 0.000 0.216 16 K C 2.252 178.852 176.600 -0.001 0.000 1.051 16 K CA 1.960 58.253 56.287 0.011 0.000 0.942 16 K CB -0.281 32.225 32.500 0.010 0.000 0.722 16 K HN 0.123 nan 8.250 nan 0.000 0.444 17 I N 1.244 121.804 120.570 -0.016 0.000 2.151 17 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 17 I C 2.274 178.382 176.117 -0.014 0.000 1.080 17 I CA 1.653 62.934 61.300 -0.032 0.000 1.339 17 I CB -0.661 37.291 38.000 -0.081 0.000 1.039 17 I HN 0.243 nan 8.210 nan 0.000 0.409 18 L N 0.069 121.291 121.223 -0.002 0.000 2.141 18 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 18 L C 2.555 179.417 176.870 -0.014 0.000 1.094 18 L CA 1.154 55.997 54.840 0.005 0.000 0.763 18 L CB -0.506 41.566 42.059 0.022 0.000 0.908 18 L HN 0.177 nan 8.230 nan 0.000 0.437 19 K N -0.216 120.176 120.400 -0.013 0.000 2.103 19 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 19 K C 1.940 178.514 176.600 -0.044 0.000 1.048 19 K CA 1.012 57.283 56.287 -0.026 0.000 0.930 19 K CB -0.113 32.379 32.500 -0.014 0.000 0.716 19 K HN 0.208 nan 8.250 nan 0.000 0.444 20 L N 0.033 121.237 121.223 -0.030 0.000 2.376 20 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 20 L C 1.772 178.599 176.870 -0.072 0.000 1.133 20 L CA 1.060 55.882 54.840 -0.029 0.000 0.816 20 L CB -0.576 41.486 42.059 0.005 0.000 0.933 20 L HN 0.069 nan 8.230 nan 0.000 0.449 21 A N -1.606 121.160 122.820 -0.089 0.000 2.390 21 A HA 0.073 4.393 4.320 -0.000 0.000 0.232 21 A C 0.733 178.063 177.584 -0.423 0.000 1.233 21 A CA -0.258 51.688 52.037 -0.152 0.000 0.907 21 A CB 0.079 19.158 19.000 0.132 0.000 0.967 21 A HN -0.008 nan 8.150 nan 0.000 0.512 22 K N 0.343 120.570 120.400 -0.288 0.000 2.491 22 K HA 0.268 4.588 4.320 -0.000 0.000 0.279 22 K C 1.203 177.604 176.600 -0.330 0.000 1.026 22 K CA 1.042 57.193 56.287 -0.226 0.000 1.070 22 K CB 0.069 32.484 32.500 -0.142 0.000 0.887 22 K HN 0.832 nan 8.250 nan 0.000 0.481 23 G N 2.307 110.986 108.800 -0.203 0.000 2.238 23 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 23 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 23 G C 0.185 175.083 174.900 -0.003 0.000 0.996 23 G CA -0.331 44.689 45.100 -0.133 0.000 0.632 23 G HN 0.536 nan 8.290 nan 0.000 0.503 24 Y N -0.685 119.646 120.300 0.052 0.000 2.258 24 Y HA 0.374 4.924 4.550 -0.000 0.000 0.345 24 Y C 1.680 177.659 175.900 0.131 0.000 1.303 24 Y CA -0.652 57.510 58.100 0.104 0.000 1.537 24 Y CB 0.442 38.953 38.460 0.085 0.000 1.383 24 Y HN 0.258 nan 8.280 nan 0.000 0.606 25 W N 0.705 122.117 121.300 0.186 0.000 1.879 25 W HA 0.069 4.729 4.660 -0.000 0.000 0.282 25 W C 1.229 177.788 176.519 0.067 0.000 0.854 25 W CA 1.170 58.572 57.345 0.094 0.000 1.088 25 W CB -0.804 28.694 29.460 0.063 0.000 1.192 25 W HN 0.651 nan 8.180 nan 0.000 0.501 26 G N 0.994 110.093 108.800 0.498 0.000 2.611 26 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.147 26 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.147 26 G C 1.084 176.060 174.900 0.126 0.000 1.798 26 G CA 0.669 45.914 45.100 0.243 0.000 0.973 26 G HN 0.344 nan 8.290 nan 0.000 0.416 27 L N 0.157 121.453 121.223 0.123 0.000 2.549 27 L HA 0.060 4.400 4.340 -0.000 0.000 0.229 27 L C 2.803 179.728 176.870 0.093 0.000 1.158 27 L CA 0.314 55.202 54.840 0.080 0.000 0.842 27 L CB -0.428 41.669 42.059 0.064 0.000 0.952 27 L HN 0.339 nan 8.230 nan 0.000 0.452 28 R N 0.450 121.032 120.500 0.136 0.000 2.293 28 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 28 R C 1.788 178.210 176.300 0.203 0.000 1.091 28 R CA 1.376 57.560 56.100 0.139 0.000 1.004 28 R CB 0.065 30.453 30.300 0.146 0.000 0.865 28 R HN 0.461 nan 8.270 nan 0.000 0.469 29 S N -1.632 114.163 115.700 0.159 0.000 2.780 29 S HA 0.205 4.675 4.470 -0.000 0.000 0.248 29 S C 0.847 175.478 174.600 0.052 0.000 1.036 29 S CA -0.653 57.618 58.200 0.119 0.000 1.061 29 S CB 0.635 63.885 63.200 0.084 0.000 1.037 29 S HN 0.020 nan 8.310 nan 0.000 0.584 30 K N 1.523 121.954 120.400 0.051 0.000 2.474 30 K HA 0.267 4.587 4.320 -0.000 0.000 0.202 30 K C 0.530 177.152 176.600 0.037 0.000 1.248 30 K CA 0.442 56.746 56.287 0.030 0.000 0.946 30 K CB 0.460 32.971 32.500 0.018 0.000 1.102 30 K HN 0.385 nan 8.250 nan 0.000 0.541 31 S N 0.274 116.001 115.700 0.045 0.000 2.438 31 S HA 0.429 4.899 4.470 -0.000 0.000 0.316 31 S C 1.119 175.746 174.600 0.045 0.000 1.084 31 S CA -0.612 57.615 58.200 0.045 0.000 1.107 31 S CB -0.166 63.057 63.200 0.039 0.000 0.981 31 S HN 0.223 nan 8.310 nan 0.000 0.466 32 F N 3.937 123.933 119.950 0.077 0.000 2.608 32 F HA 0.020 4.547 4.527 -0.000 0.000 0.293 32 F C 1.807 177.595 175.800 -0.021 0.000 1.163 32 F CA 1.044 59.085 58.000 0.069 0.000 1.488 32 F CB -1.262 37.922 39.000 0.307 0.000 1.116 32 F HN 0.855 nan 8.300 nan 0.000 0.613 33 R N -0.885 119.609 120.500 -0.010 0.000 1.850 33 R HA 0.104 4.444 4.340 -0.000 0.000 0.152 33 R C 2.132 178.392 176.300 -0.067 0.000 2.001 33 R CA 0.046 56.121 56.100 -0.042 0.000 1.578 33 R CB -0.667 29.631 30.300 -0.004 0.000 1.261 33 R HN 0.210 nan 8.270 nan 0.000 0.478 34 K N 1.637 122.018 120.400 -0.032 0.000 2.192 34 K HA -0.293 4.027 4.320 -0.000 0.000 0.214 34 K C 2.037 178.607 176.600 -0.050 0.000 1.046 34 K CA 2.068 58.337 56.287 -0.030 0.000 0.937 34 K CB -0.838 31.669 32.500 0.012 0.000 0.734 34 K HN 0.348 nan 8.250 nan 0.000 0.473 35 A N 1.727 124.534 122.820 -0.023 0.000 1.852 35 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 35 A C 2.324 179.836 177.584 -0.121 0.000 1.215 35 A CA 2.636 54.671 52.037 -0.004 0.000 0.641 35 A CB -0.818 18.187 19.000 0.008 0.000 0.838 35 A HN 0.508 nan 8.150 nan 0.000 0.450 36 R N 0.045 120.417 120.500 -0.213 0.000 2.113 36 R HA -0.235 4.105 4.340 -0.000 0.000 0.244 36 R C 1.922 177.807 176.300 -0.692 0.000 1.142 36 R CA 2.185 58.009 56.100 -0.460 0.000 0.953 36 R CB -0.587 29.449 30.300 -0.440 0.000 0.860 36 R HN 0.700 nan 8.270 nan 0.000 0.438 37 E N -0.173 119.784 120.200 -0.406 0.000 2.058 37 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 37 E C 2.040 178.494 176.600 -0.243 0.000 0.997 37 E CA 2.005 58.235 56.400 -0.284 0.000 0.801 37 E CB -0.177 29.461 29.700 -0.103 0.000 0.746 37 E HN 0.456 nan 8.360 nan 0.000 0.450 38 T N 1.703 116.118 114.554 -0.232 0.000 2.720 38 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 38 T C 1.897 176.443 174.700 -0.257 0.000 1.037 38 T CA 0.811 62.749 62.100 -0.269 0.000 1.144 38 T CB -0.198 68.446 68.868 -0.374 0.000 0.864 38 T HN 0.107 nan 8.240 nan 0.000 0.444 39 L N -0.280 120.795 121.223 -0.247 0.000 2.191 39 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 39 L C 2.187 179.028 176.870 -0.048 0.000 1.103 39 L CA 1.315 56.080 54.840 -0.126 0.000 0.769 39 L CB -0.509 41.465 42.059 -0.141 0.000 0.908 39 L HN 0.355 nan 8.230 nan 0.000 0.438 40 F N -0.473 119.423 119.950 -0.090 0.000 2.128 40 F HA -0.192 4.335 4.527 -0.000 0.000 0.295 40 F C 2.691 178.373 175.800 -0.196 0.000 1.100 40 F CA 0.466 58.395 58.000 -0.119 0.000 1.260 40 F CB -0.335 38.595 39.000 -0.117 0.000 1.009 40 F HN 0.055 nan 8.300 nan 0.000 0.476 41 A N 0.451 123.235 122.820 -0.061 0.000 1.908 41 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 41 A C 2.322 179.663 177.584 -0.405 0.000 1.181 41 A CA 1.883 53.682 52.037 -0.397 0.000 0.627 41 A CB -1.210 17.552 19.000 -0.397 0.000 0.818 41 A HN 0.361 nan 8.150 nan 0.000 0.445 42 A N -0.469 122.275 122.820 -0.127 0.000 1.858 42 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 42 A C 2.512 180.119 177.584 0.037 0.000 1.190 42 A CA 2.083 54.136 52.037 0.027 0.000 0.617 42 A CB -1.647 17.412 19.000 0.098 0.000 0.827 42 A HN 0.885 nan 8.150 nan 0.000 0.443 43 G N 0.385 109.209 108.800 0.041 0.000 2.719 43 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.219 43 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.219 43 G C 1.397 176.307 174.900 0.018 0.000 1.234 43 G CA 1.605 46.735 45.100 0.050 0.000 0.788 43 G HN 0.555 nan 8.290 nan 0.000 0.619 44 N N 0.087 118.740 118.700 -0.077 0.000 2.006 44 N HA -0.115 4.625 4.740 -0.000 0.000 0.196 44 N C 2.018 177.524 175.510 -0.008 0.000 1.057 44 N CA 1.560 54.560 53.050 -0.082 0.000 0.853 44 N CB -1.057 37.319 38.487 -0.184 0.000 1.051 44 N HN 0.622 nan 8.380 nan 0.000 0.423 45 Y N 1.231 121.444 120.300 -0.144 0.000 2.038 45 Y HA -0.375 4.175 4.550 -0.000 0.000 0.266 45 Y C 2.551 178.187 175.900 -0.441 0.000 1.220 45 Y CA 1.050 58.880 58.100 -0.449 0.000 1.107 45 Y CB -0.541 37.729 38.460 -0.317 0.000 0.932 45 Y HN 0.142 nan 8.280 nan 0.000 0.500 46 A N -0.346 122.511 122.820 0.062 0.000 1.884 46 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 46 A C 1.968 179.627 177.584 0.125 0.000 1.197 46 A CA 2.114 54.218 52.037 0.112 0.000 0.637 46 A CB -1.507 17.574 19.000 0.135 0.000 0.827 46 A HN 0.665 nan 8.150 nan 0.000 0.450 47 Y N 0.301 120.609 120.300 0.014 0.000 2.070 47 Y HA -0.095 4.455 4.550 -0.000 0.000 0.279 47 Y C 2.764 178.686 175.900 0.037 0.000 1.134 47 Y CA 1.796 59.911 58.100 0.024 0.000 1.113 47 Y CB -0.734 37.730 38.460 0.006 0.000 0.981 47 Y HN 0.342 nan 8.280 nan 0.000 0.487 48 A N 0.153 123.110 122.820 0.229 0.000 1.929 48 A HA -0.344 3.976 4.320 -0.000 0.000 0.221 48 A C 1.923 179.596 177.584 0.148 0.000 1.211 48 A CA 2.543 54.668 52.037 0.147 0.000 0.657 48 A CB -1.284 17.791 19.000 0.125 0.000 0.827 48 A HN 0.740 nan 8.150 nan 0.000 0.462 49 H N -1.137 117.968 119.070 0.058 0.000 2.436 49 H HA 0.082 4.638 4.556 -0.000 0.000 0.294 49 H C 2.201 177.519 175.328 -0.016 0.000 1.048 49 H CA 1.098 57.156 56.048 0.017 0.000 1.353 49 H CB -0.309 29.475 29.762 0.037 0.000 1.414 49 H HN 0.531 nan 8.280 nan 0.000 0.536 50 R N 0.738 121.286 120.500 0.080 0.000 2.117 50 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 50 R C 1.933 178.210 176.300 -0.038 0.000 1.143 50 R CA 1.148 57.250 56.100 0.003 0.000 0.968 50 R CB 0.178 30.441 30.300 -0.062 0.000 0.863 50 R HN 0.218 nan 8.270 nan 0.000 0.444 51 K N 0.458 120.804 120.400 -0.090 0.000 1.968 51 K HA -0.080 4.240 4.320 -0.000 0.000 0.215 51 K C 1.815 178.406 176.600 -0.015 0.000 1.040 51 K CA 0.646 56.892 56.287 -0.069 0.000 0.959 51 K CB -0.625 31.823 32.500 -0.086 0.000 0.740 51 K HN 0.003 nan 8.250 nan 0.000 0.443 52 R N 0.884 121.391 120.500 0.011 0.000 2.346 52 R HA -0.281 4.059 4.340 -0.000 0.000 0.244 52 R C 2.296 178.565 176.300 -0.051 0.000 1.074 52 R CA 2.208 58.296 56.100 -0.020 0.000 0.910 52 R CB -1.152 29.134 30.300 -0.023 0.000 0.970 52 R HN 0.461 nan 8.270 nan 0.000 0.432 53 R N 0.841 121.332 120.500 -0.016 0.000 2.119 53 R HA -0.192 4.148 4.340 -0.000 0.000 0.246 53 R C 2.133 178.470 176.300 0.062 0.000 1.146 53 R CA 2.488 58.601 56.100 0.023 0.000 0.962 53 R CB -0.150 30.209 30.300 0.099 0.000 0.863 53 R HN 0.260 nan 8.270 nan 0.000 0.442 54 K N -0.270 120.152 120.400 0.036 0.000 2.211 54 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 54 K C 2.059 178.650 176.600 -0.014 0.000 1.050 54 K CA 1.724 58.033 56.287 0.036 0.000 0.945 54 K CB 0.037 32.554 32.500 0.029 0.000 0.732 54 K HN 0.401 nan 8.250 nan 0.000 0.451 55 R N -0.125 120.346 120.500 -0.048 0.000 2.265 55 R HA 0.103 4.443 4.340 -0.000 0.000 0.194 55 R C 1.067 177.268 176.300 -0.165 0.000 0.931 55 R CA 0.513 56.563 56.100 -0.083 0.000 1.032 55 R CB -0.017 30.248 30.300 -0.057 0.000 0.980 55 R HN 0.085 nan 8.270 nan 0.000 0.497 56 D N 1.042 121.320 120.400 -0.203 0.000 2.097 56 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 56 D C 1.422 177.410 176.300 -0.521 0.000 0.989 56 D CA 1.259 55.051 54.000 -0.347 0.000 0.827 56 D CB -0.022 40.537 40.800 -0.402 0.000 0.966 56 D HN 0.170 nan 8.370 nan 0.000 0.456 57 F N 1.181 120.846 119.950 -0.475 0.000 2.186 57 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 57 F C 2.659 177.729 175.800 -1.217 0.000 1.090 57 F CA 0.614 58.067 58.000 -0.912 0.000 1.307 57 F CB -0.154 38.213 39.000 -1.055 0.000 1.019 57 F HN -0.209 nan 8.300 nan 0.000 0.489 58 R N 0.309 120.469 120.500 -0.565 0.000 2.168 58 R HA -0.262 4.078 4.340 -0.000 0.000 0.242 58 R C 2.333 178.533 176.300 -0.167 0.000 1.123 58 R CA 2.262 58.236 56.100 -0.209 0.000 0.928 58 R CB -0.479 29.786 30.300 -0.059 0.000 0.873 58 R HN 0.240 nan 8.270 nan 0.000 0.434 59 R N 0.389 120.764 120.500 -0.207 0.000 2.083 59 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 59 R C 2.472 178.686 176.300 -0.145 0.000 1.137 59 R CA 1.578 57.582 56.100 -0.161 0.000 0.951 59 R CB -0.614 29.585 30.300 -0.169 0.000 0.851 59 R HN 0.252 nan 8.270 nan 0.000 0.434 60 L N -0.320 120.755 121.223 -0.247 0.000 1.951 60 L HA -0.301 4.039 4.340 -0.000 0.000 0.222 60 L C 2.563 179.488 176.870 0.092 0.000 1.078 60 L CA 1.711 56.476 54.840 -0.125 0.000 0.778 60 L CB -0.883 41.074 42.059 -0.170 0.000 0.893 60 L HN 0.330 nan 8.230 nan 0.000 0.436 61 W N 0.275 121.632 121.300 0.096 0.000 2.283 61 W HA -0.280 4.380 4.660 -0.000 0.000 0.335 61 W C 2.450 179.032 176.519 0.106 0.000 1.313 61 W CA 1.017 58.431 57.345 0.115 0.000 1.263 61 W CB -1.553 27.990 29.460 0.139 0.000 1.141 61 W HN 0.149 nan 8.180 nan 0.000 0.468 62 I N -0.140 120.597 120.570 0.279 0.000 2.145 62 I HA -0.330 3.840 4.170 -0.000 0.000 0.244 62 I C 2.393 178.535 176.117 0.043 0.000 1.075 62 I CA 1.659 62.997 61.300 0.064 0.000 1.332 62 I CB -1.253 36.605 38.000 -0.238 0.000 1.033 62 I HN -0.247 nan 8.210 nan 0.000 0.410 63 V N 0.515 120.444 119.914 0.026 0.000 2.343 63 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 63 V C 2.635 178.779 176.094 0.084 0.000 1.051 63 V CA 1.577 63.893 62.300 0.027 0.000 1.036 63 V CB -0.813 31.006 31.823 -0.006 0.000 0.654 63 V HN 0.325 nan 8.190 nan 0.000 0.451 64 R N 0.246 120.823 120.500 0.128 0.000 2.148 64 R HA -0.179 4.161 4.340 -0.000 0.000 0.230 64 R C 2.184 178.555 176.300 0.119 0.000 1.120 64 R CA 2.195 58.367 56.100 0.119 0.000 0.902 64 R CB -1.296 29.108 30.300 0.174 0.000 0.839 64 R HN 0.443 nan 8.270 nan 0.000 0.431 65 I N 1.209 121.919 120.570 0.234 0.000 2.091 65 I HA -0.410 3.760 4.170 -0.000 0.000 0.240 65 I C 2.409 178.748 176.117 0.371 0.000 1.046 65 I CA 2.160 63.680 61.300 0.367 0.000 1.306 65 I CB -0.604 37.769 38.000 0.621 0.000 1.018 65 I HN 0.355 nan 8.210 nan 0.000 0.404 66 N N 0.881 119.819 118.700 0.397 0.000 2.036 66 N HA -0.165 4.575 4.740 -0.000 0.000 0.195 66 N C 1.160 176.787 175.510 0.196 0.000 1.037 66 N CA 1.473 54.739 53.050 0.360 0.000 0.855 66 N CB -0.119 38.510 38.487 0.236 0.000 1.033 66 N HN 0.370 nan 8.380 nan 0.000 0.423 67 A N -1.615 121.270 122.820 0.108 0.000 3.135 67 A HA 0.634 4.954 4.320 -0.000 0.000 0.253 67 A C 0.565 178.142 177.584 -0.012 0.000 1.638 67 A CA 0.358 52.421 52.037 0.042 0.000 1.295 67 A CB -0.689 18.323 19.000 0.020 0.000 1.106 67 A HN 0.549 nan 8.150 nan 0.000 0.648 68 A N -1.357 121.454 122.820 -0.014 0.000 2.025 68 A HA 0.029 4.349 4.320 -0.000 0.000 0.162 68 A C 1.712 179.284 177.584 -0.020 0.000 1.995 68 A CA 0.807 52.760 52.037 -0.141 0.000 1.547 68 A CB -1.099 17.702 19.000 -0.332 0.000 1.629 68 A HN 1.322 nan 8.150 nan 0.000 0.309 69 C N 0.236 119.650 119.300 0.190 0.000 2.485 69 C HA 0.267 4.727 4.460 -0.000 0.000 0.278 69 C C 2.217 177.274 174.990 0.112 0.000 1.356 69 C CA 1.205 60.389 59.018 0.278 0.000 1.747 69 C CB -1.310 26.397 27.740 -0.055 0.000 2.001 69 C HN 0.544 nan 8.230 nan 0.000 0.501 70 R N 0.723 121.277 120.500 0.090 0.000 2.328 70 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 70 R C 2.264 178.561 176.300 -0.005 0.000 1.056 70 R CA 0.786 56.921 56.100 0.058 0.000 1.016 70 R CB -0.299 30.045 30.300 0.072 0.000 0.872 70 R HN 0.698 nan 8.270 nan 0.000 0.471 71 Q N -1.066 118.689 119.800 -0.075 0.000 2.083 71 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 71 Q C 0.648 176.519 176.000 -0.214 0.000 0.969 71 Q CA 1.306 56.995 55.803 -0.189 0.000 0.838 71 Q CB 0.170 28.709 28.738 -0.331 0.000 0.900 71 Q HN 0.609 nan 8.270 nan 0.000 0.436 72 H N -0.858 118.221 119.070 0.014 0.000 2.566 72 H HA 0.230 4.786 4.556 -0.000 0.000 0.280 72 H C 0.190 175.512 175.328 -0.009 0.000 1.042 72 H CA 0.241 56.288 56.048 -0.001 0.000 1.168 72 H CB 0.114 29.867 29.762 -0.015 0.000 1.340 72 H HN 0.345 nan 8.280 nan 0.000 0.597 73 G N 1.499 110.336 108.800 0.061 0.000 2.473 73 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.289 73 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.289 73 G C -0.871 174.062 174.900 0.056 0.000 1.084 73 G CA 0.166 45.295 45.100 0.048 0.000 1.215 73 G HN 0.402 nan 8.290 nan 0.000 0.527 74 L N -2.844 118.417 121.223 0.065 0.000 3.055 74 L HA 0.573 4.913 4.340 -0.000 0.000 0.260 74 L C -0.492 176.449 176.870 0.119 0.000 0.986 74 L CA -2.152 52.738 54.840 0.082 0.000 1.009 74 L CB -0.467 41.640 42.059 0.081 0.000 1.508 74 L HN 0.082 nan 8.230 nan 0.000 0.407 75 N N 0.695 119.478 118.700 0.138 0.000 2.345 75 N HA 0.016 4.756 4.740 -0.000 0.000 0.243 75 N C 0.818 176.494 175.510 0.278 0.000 1.246 75 N CA 0.476 53.639 53.050 0.189 0.000 0.863 75 N CB 0.336 38.924 38.487 0.169 0.000 1.096 75 N HN 0.948 nan 8.380 nan 0.000 0.446 76 Y N 2.274 122.692 120.300 0.197 0.000 2.128 76 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 76 Y C 2.270 178.309 175.900 0.232 0.000 1.154 76 Y CA 2.443 60.709 58.100 0.276 0.000 1.149 76 Y CB -0.294 38.296 38.460 0.217 0.000 0.976 76 Y HN 0.657 nan 8.280 nan 0.000 0.505 77 S N -0.442 115.523 115.700 0.441 0.000 2.359 77 S HA -0.285 4.185 4.470 -0.000 0.000 0.223 77 S C 1.855 176.516 174.600 0.102 0.000 1.039 77 S CA 2.055 60.410 58.200 0.258 0.000 1.042 77 S CB -1.524 61.820 63.200 0.241 0.000 0.915 77 S HN 0.623 nan 8.310 nan 0.000 0.439 78 T N 1.973 116.613 114.554 0.143 0.000 2.652 78 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 78 T C 1.358 176.149 174.700 0.152 0.000 1.039 78 T CA 1.487 63.677 62.100 0.151 0.000 1.153 78 T CB -0.904 68.052 68.868 0.146 0.000 0.863 78 T HN 0.488 nan 8.240 nan 0.000 0.428 79 F N 1.516 121.439 119.950 -0.046 0.000 2.065 79 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 79 F C 2.104 177.788 175.800 -0.192 0.000 1.112 79 F CA 1.014 58.946 58.000 -0.114 0.000 1.212 79 F CB -0.142 38.794 39.000 -0.105 0.000 0.975 79 F HN -0.005 nan 8.300 nan 0.000 0.476 80 I N 0.706 120.958 120.570 -0.530 0.000 2.076 80 I HA -0.351 3.819 4.170 -0.000 0.000 0.237 80 I C 2.421 178.343 176.117 -0.325 0.000 1.059 80 I CA 2.140 63.049 61.300 -0.651 0.000 1.317 80 I CB -1.836 35.781 38.000 -0.640 0.000 1.037 80 I HN 0.311 nan 8.210 nan 0.000 0.398 81 H N 0.865 119.806 119.070 -0.214 0.000 2.325 81 H HA -0.187 4.369 4.556 -0.000 0.000 0.293 81 H C 2.142 177.403 175.328 -0.111 0.000 1.106 81 H CA 2.187 58.164 56.048 -0.119 0.000 1.247 81 H CB -0.758 28.972 29.762 -0.053 0.000 1.359 81 H HN 0.334 nan 8.280 nan 0.000 0.488 82 G N 0.716 109.352 108.800 -0.273 0.000 2.587 82 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 82 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 82 G C 1.624 176.361 174.900 -0.272 0.000 1.240 82 G CA 1.048 45.986 45.100 -0.269 0.000 0.794 82 G HN 0.393 nan 8.290 nan 0.000 0.580 83 L N 1.179 122.227 121.223 -0.291 0.000 2.082 83 L HA -0.231 4.109 4.340 -0.000 0.000 0.223 83 L C 2.691 179.419 176.870 -0.236 0.000 1.086 83 L CA 2.513 57.171 54.840 -0.303 0.000 0.793 83 L CB -1.043 40.720 42.059 -0.494 0.000 0.896 83 L HN 0.365 nan 8.230 nan 0.000 0.441 84 K N 0.333 120.590 120.400 -0.238 0.000 1.977 84 K HA -0.202 4.118 4.320 -0.000 0.000 0.218 84 K C 1.956 178.456 176.600 -0.168 0.000 1.051 84 K CA 1.931 58.118 56.287 -0.165 0.000 0.953 84 K CB -0.398 32.042 32.500 -0.101 0.000 0.727 84 K HN 0.283 nan 8.250 nan 0.000 0.445 85 K N 0.029 120.279 120.400 -0.251 0.000 2.147 85 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 85 K C 2.124 178.637 176.600 -0.144 0.000 1.049 85 K CA 1.144 57.312 56.287 -0.198 0.000 0.936 85 K CB -0.270 32.067 32.500 -0.271 0.000 0.722 85 K HN 0.322 nan 8.250 nan 0.000 0.446 86 A N 1.327 124.053 122.820 -0.156 0.000 2.019 86 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 86 A C 1.189 178.717 177.584 -0.094 0.000 1.164 86 A CA 1.197 53.165 52.037 -0.114 0.000 0.644 86 A CB -0.662 18.268 19.000 -0.117 0.000 0.805 86 A HN 0.434 nan 8.150 nan 0.000 0.449 87 G N -0.378 108.362 108.800 -0.100 0.000 2.738 87 G HA2 0.059 4.019 3.960 -0.000 0.000 0.262 87 G HA3 0.059 4.019 3.960 -0.000 0.000 0.262 87 G C -0.408 174.445 174.900 -0.079 0.000 1.032 87 G CA 0.071 45.124 45.100 -0.079 0.000 1.278 87 G HN 1.443 nan 8.290 nan 0.000 0.537 88 I N -1.900 118.615 120.570 -0.092 0.000 2.796 88 I HA 0.497 4.667 4.170 -0.000 0.000 0.279 88 I C 0.303 176.373 176.117 -0.079 0.000 1.289 88 I CA -2.263 58.985 61.300 -0.087 0.000 1.021 88 I CB 1.268 39.203 38.000 -0.109 0.000 1.414 88 I HN 0.173 nan 8.210 nan 0.000 0.562 89 E N 1.860 122.025 120.200 -0.059 0.000 2.431 89 E HA 0.096 4.446 4.350 -0.000 0.000 0.208 89 E C 0.210 176.782 176.600 -0.046 0.000 1.299 89 E CA 0.314 56.686 56.400 -0.047 0.000 1.080 89 E CB 0.014 29.694 29.700 -0.033 0.000 1.114 89 E HN 0.639 nan 8.360 nan 0.000 0.489 90 V N -1.223 118.656 119.914 -0.059 0.000 4.198 90 V HA 0.228 4.348 4.120 -0.000 0.000 0.288 90 V C 1.183 177.240 176.094 -0.063 0.000 1.363 90 V CA -0.286 61.981 62.300 -0.055 0.000 0.908 90 V CB 0.654 32.445 31.823 -0.054 0.000 1.293 90 V HN 0.216 nan 8.190 nan 0.000 0.463 91 D N 0.234 120.602 120.400 -0.053 0.000 4.578 91 D HA -0.326 4.314 4.640 -0.000 0.000 0.244 91 D C 0.835 177.097 176.300 -0.063 0.000 0.702 91 D CA 2.474 56.450 54.000 -0.041 0.000 1.778 91 D CB -0.446 40.322 40.800 -0.053 0.000 1.050 91 D HN 0.939 nan 8.370 nan 0.000 0.397 92 R N -0.662 119.804 120.500 -0.058 0.000 1.430 92 R HA -0.243 4.097 4.340 -0.000 0.000 0.404 92 R C 0.490 176.736 176.300 -0.091 0.000 1.314 92 R CA 1.006 57.071 56.100 -0.059 0.000 1.171 92 R CB -0.328 29.916 30.300 -0.093 0.000 3.410 92 R HN 0.343 nan 8.270 nan 0.000 0.488 93 K N 2.692 123.110 120.400 0.030 0.000 2.163 93 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 93 K C 1.552 177.916 176.600 -0.393 0.000 1.048 93 K CA 2.235 58.591 56.287 0.116 0.000 0.928 93 K CB -0.367 32.400 32.500 0.445 0.000 0.716 93 K HN 0.572 nan 8.250 nan 0.000 0.459 94 N N 0.556 118.680 118.700 -0.960 0.000 2.018 94 N HA -0.161 4.579 4.740 -0.000 0.000 0.196 94 N C 0.961 175.965 175.510 -0.844 0.000 1.043 94 N CA 1.566 53.566 53.050 -1.750 0.000 0.856 94 N CB -0.134 37.683 38.487 -1.117 0.000 1.042 94 N HN 0.167 nan 8.380 nan 0.000 0.423 95 L N 0.134 121.106 121.223 -0.419 0.000 2.629 95 L HA 0.334 4.674 4.340 -0.000 0.000 0.230 95 L C 1.074 177.902 176.870 -0.069 0.000 1.151 95 L CA 0.094 54.808 54.840 -0.211 0.000 0.924 95 L CB -0.177 41.801 42.059 -0.135 0.000 1.137 95 L HN 0.077 nan 8.230 nan 0.000 0.457 96 A N 0.096 122.898 122.820 -0.030 0.000 2.604 96 A HA -0.049 4.271 4.320 -0.000 0.000 0.248 96 A C 1.642 179.254 177.584 0.047 0.000 1.466 96 A CA 0.371 52.501 52.037 0.155 0.000 1.222 96 A CB -0.775 18.422 19.000 0.329 0.000 0.945 96 A HN 0.518 nan 8.150 nan 0.000 0.600 97 D N -0.285 120.088 120.400 -0.045 0.000 2.333 97 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 97 D C 1.418 177.720 176.300 0.003 0.000 0.984 97 D CA 0.215 54.195 54.000 -0.033 0.000 0.873 97 D CB -0.034 40.723 40.800 -0.071 0.000 0.935 97 D HN 0.503 nan 8.370 nan 0.000 0.521 98 L N 1.112 122.365 121.223 0.051 0.000 2.137 98 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 98 L C 2.966 179.878 176.870 0.071 0.000 1.085 98 L CA 1.272 56.174 54.840 0.104 0.000 0.760 98 L CB -0.610 41.568 42.059 0.199 0.000 0.893 98 L HN 0.072 nan 8.230 nan 0.000 0.434 99 A N -0.295 122.496 122.820 -0.048 0.000 1.971 99 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 99 A C 2.132 179.565 177.584 -0.252 0.000 1.182 99 A CA 2.573 54.317 52.037 -0.489 0.000 0.649 99 A CB -0.737 17.959 19.000 -0.506 0.000 0.818 99 A HN 0.287 nan 8.150 nan 0.000 0.458 100 V N -0.878 118.972 119.914 -0.106 0.000 2.607 100 V HA 0.044 4.164 4.120 -0.000 0.000 0.228 100 V C 1.098 177.179 176.094 -0.022 0.000 1.106 100 V CA 0.373 62.636 62.300 -0.060 0.000 1.141 100 V CB -0.817 30.988 31.823 -0.030 0.000 0.808 100 V HN 0.438 nan 8.190 nan 0.000 0.501 101 R N 2.153 122.650 120.500 -0.004 0.000 2.585 101 R HA 0.079 4.419 4.340 -0.000 0.000 0.275 101 R C -0.036 176.277 176.300 0.023 0.000 1.018 101 R CA 0.321 56.426 56.100 0.008 0.000 1.072 101 R CB -0.180 30.125 30.300 0.009 0.000 0.953 101 R HN 0.668 nan 8.270 nan 0.000 0.419 102 E N 1.737 121.953 120.200 0.027 0.000 2.359 102 E HA -0.163 4.187 4.350 -0.000 0.000 0.157 102 E C -1.984 174.661 176.600 0.074 0.000 1.718 102 E CA 0.122 56.548 56.400 0.043 0.000 0.620 102 E CB -0.774 28.951 29.700 0.041 0.000 1.057 102 E HN 0.526 nan 8.360 nan 0.000 0.322 103 P HA -0.111 nan 4.420 nan 0.000 0.237 103 P C 1.051 178.453 177.300 0.170 0.000 1.178 103 P CA 0.772 63.951 63.100 0.132 0.000 0.766 103 P CB 0.392 32.142 31.700 0.084 0.000 0.876 104 Q N 0.123 119.984 119.800 0.102 0.000 1.990 104 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 104 Q C 2.327 178.360 176.000 0.055 0.000 0.980 104 Q CA 1.416 57.258 55.803 0.065 0.000 0.832 104 Q CB -1.713 27.048 28.738 0.038 0.000 0.897 104 Q HN -0.018 nan 8.270 nan 0.000 0.427 105 V N 0.807 120.758 119.914 0.062 0.000 2.252 105 V HA -0.339 3.781 4.120 -0.000 0.000 0.255 105 V C 1.955 178.087 176.094 0.064 0.000 1.071 105 V CA 2.299 64.630 62.300 0.053 0.000 1.050 105 V CB -0.726 31.137 31.823 0.066 0.000 0.654 105 V HN 0.334 nan 8.190 nan 0.000 0.448 106 F N 0.992 120.938 119.950 -0.006 0.000 2.095 106 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 106 F C 2.327 178.065 175.800 -0.103 0.000 1.104 106 F CA 1.614 59.609 58.000 -0.007 0.000 1.232 106 F CB -0.659 38.359 39.000 0.030 0.000 0.987 106 F HN 0.080 nan 8.300 nan 0.000 0.475 107 A N 0.365 123.193 122.820 0.013 0.000 1.903 107 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 107 A C 2.099 179.500 177.584 -0.305 0.000 1.191 107 A CA 2.319 54.168 52.037 -0.312 0.000 0.638 107 A CB -1.066 17.818 19.000 -0.193 0.000 0.823 107 A HN 0.625 nan 8.150 nan 0.000 0.451 108 E N -0.077 120.020 120.200 -0.172 0.000 2.007 108 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 108 E C 2.006 178.506 176.600 -0.166 0.000 0.999 108 E CA 1.251 57.568 56.400 -0.139 0.000 0.811 108 E CB -0.537 29.115 29.700 -0.080 0.000 0.762 108 E HN 0.609 nan 8.360 nan 0.000 0.450 109 L N 1.237 122.355 121.223 -0.175 0.000 2.123 109 L HA -0.286 4.054 4.340 -0.000 0.000 0.217 109 L C 2.586 179.369 176.870 -0.145 0.000 1.081 109 L CA 1.084 55.834 54.840 -0.151 0.000 0.772 109 L CB -0.829 41.123 42.059 -0.179 0.000 0.890 109 L HN 0.065 nan 8.230 nan 0.000 0.437 110 V N -0.816 118.861 119.914 -0.395 0.000 2.237 110 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 110 V C 2.539 178.522 176.094 -0.185 0.000 1.046 110 V CA 1.765 63.814 62.300 -0.418 0.000 1.007 110 V CB -0.503 30.976 31.823 -0.573 0.000 0.638 110 V HN 0.401 nan 8.190 nan 0.000 0.445 111 E N 0.190 120.281 120.200 -0.181 0.000 2.038 111 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 111 E C 2.382 178.940 176.600 -0.069 0.000 1.000 111 E CA 0.991 57.326 56.400 -0.108 0.000 0.803 111 E CB -0.519 29.120 29.700 -0.102 0.000 0.750 111 E HN 0.376 nan 8.360 nan 0.000 0.448 112 R N 0.295 120.753 120.500 -0.070 0.000 2.153 112 R HA -0.184 4.156 4.340 -0.000 0.000 0.252 112 R C 2.102 178.378 176.300 -0.040 0.000 1.158 112 R CA 1.454 57.522 56.100 -0.053 0.000 0.975 112 R CB -0.587 29.679 30.300 -0.057 0.000 0.871 112 R HN 0.199 nan 8.270 nan 0.000 0.450 113 A N 1.633 124.449 122.820 -0.007 0.000 1.898 113 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 113 A C 1.909 179.496 177.584 0.006 0.000 1.183 113 A CA 1.262 53.315 52.037 0.026 0.000 0.622 113 A CB -0.127 19.016 19.000 0.239 0.000 0.824 113 A HN 0.365 nan 8.150 nan 0.000 0.444 114 K N -0.356 120.049 120.400 0.008 0.000 2.400 114 K HA 0.336 4.656 4.320 -0.000 0.000 0.194 114 K C 1.873 178.465 176.600 -0.013 0.000 1.033 114 K CA 0.828 57.118 56.287 0.004 0.000 1.021 114 K CB -0.228 32.276 32.500 0.007 0.000 0.808 114 K HN 0.241 nan 8.250 nan 0.000 0.505 115 A N 2.515 125.319 122.820 -0.026 0.000 1.858 115 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 115 A C 2.495 180.059 177.584 -0.034 0.000 1.190 115 A CA 1.894 53.913 52.037 -0.030 0.000 0.617 115 A CB -0.828 18.151 19.000 -0.036 0.000 0.827 115 A HN 0.416 nan 8.150 nan 0.000 0.443 116 A N -2.100 120.690 122.820 -0.050 0.000 2.216 116 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 116 A C 1.234 178.780 177.584 -0.064 0.000 1.160 116 A CA 0.979 52.976 52.037 -0.067 0.000 0.725 116 A CB -0.083 18.856 19.000 -0.101 0.000 0.784 116 A HN 0.371 nan 8.150 nan 0.000 0.472 117 Q N 0.157 119.933 119.800 -0.039 0.000 2.769 117 Q HA 0.454 4.794 4.340 -0.000 0.000 0.375 117 Q C -0.016 175.988 176.000 0.007 0.000 0.996 117 Q CA 0.206 56.006 55.803 -0.006 0.000 1.042 117 Q CB 0.474 29.224 28.738 0.020 0.000 1.329 117 Q HN 0.486 nan 8.270 nan 0.000 0.427 118 G N 0.000 108.800 108.800 0.001 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.102 45.100 0.003 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925