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 3kni_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 1.452 121.954 120.500 0.003 0.000 2.573 3 R HA 0.908 5.248 4.340 0.000 0.000 0.272 3 R C -1.082 175.220 176.300 0.003 0.000 1.009 3 R CA -0.549 55.553 56.100 0.003 0.000 1.059 3 R CB 1.139 31.441 30.300 0.003 0.000 1.112 3 R HN 0.519 nan 8.270 nan 0.000 0.517 4 A N 4.141 126.964 122.820 0.004 0.000 2.745 4 A HA 0.248 4.568 4.320 0.000 0.000 0.301 4 A C -0.990 176.597 177.584 0.006 0.000 1.188 4 A CA -1.004 51.036 52.037 0.005 0.000 0.746 4 A CB 0.379 19.381 19.000 0.004 0.000 1.207 4 A HN 0.841 nan 8.150 nan 0.000 0.432 5 K N 0.811 121.215 120.400 0.006 0.000 2.380 5 K HA 0.287 4.607 4.320 0.000 0.000 0.267 5 K C 0.794 177.400 176.600 0.010 0.000 0.990 5 K CA 0.161 56.453 56.287 0.008 0.000 0.946 5 K CB 0.210 32.714 32.500 0.007 0.000 0.937 5 K HN 0.216 nan 8.250 nan 0.000 0.491 6 T N 1.485 116.046 114.554 0.012 0.000 2.685 6 T HA -0.202 4.148 4.350 0.000 0.000 0.268 6 T C 1.370 176.080 174.700 0.016 0.000 1.034 6 T CA 1.940 64.050 62.100 0.016 0.000 1.149 6 T CB -0.851 68.030 68.868 0.022 0.000 0.860 6 T HN 0.970 nan 8.240 nan 0.000 0.449 7 G N 0.335 109.143 108.800 0.015 0.000 2.665 7 G HA2 -0.375 3.585 3.960 0.000 0.000 0.326 7 G HA3 -0.375 3.585 3.960 0.000 0.000 0.326 7 G C 1.067 175.977 174.900 0.017 0.000 1.231 7 G CA 0.730 45.838 45.100 0.013 0.000 0.992 7 G HN 0.420 nan 8.290 nan 0.000 0.549 8 V N 0.885 120.808 119.914 0.015 0.000 2.261 8 V HA -0.031 4.089 4.120 0.000 0.000 0.235 8 V C 2.823 178.931 176.094 0.023 0.000 1.044 8 V CA 2.600 64.910 62.300 0.017 0.000 1.007 8 V CB -0.948 30.883 31.823 0.012 0.000 0.647 8 V HN 1.203 nan 8.190 nan 0.000 0.462 9 V N 0.264 120.187 119.914 0.016 0.000 2.475 9 V HA -0.542 3.578 4.120 0.000 0.000 0.215 9 V C 2.259 178.365 176.094 0.019 0.000 0.980 9 V CA 3.214 65.521 62.300 0.013 0.000 1.093 9 V CB -1.575 30.253 31.823 0.008 0.000 0.968 9 V HN 0.627 nan 8.190 nan 0.000 0.492 10 R N 0.099 120.618 120.500 0.031 0.000 2.222 10 R HA -0.337 4.003 4.340 0.000 0.000 0.235 10 R C 2.510 178.881 176.300 0.118 0.000 1.112 10 R CA 2.946 59.081 56.100 0.057 0.000 0.897 10 R CB -0.533 29.834 30.300 0.112 0.000 0.882 10 R HN 0.627 nan 8.270 nan 0.000 0.429 11 R N 0.136 120.725 120.500 0.148 0.000 2.159 11 R HA -0.253 4.087 4.340 0.000 0.000 0.249 11 R C 2.432 178.800 176.300 0.113 0.000 1.136 11 R CA 2.594 58.782 56.100 0.147 0.000 0.951 11 R CB -0.276 30.066 30.300 0.069 0.000 0.876 11 R HN 0.371 nan 8.270 nan 0.000 0.440 12 R N 0.276 120.811 120.500 0.057 0.000 2.083 12 R HA -0.150 4.190 4.340 0.000 0.000 0.237 12 R C 2.474 178.786 176.300 0.019 0.000 1.137 12 R CA 2.006 58.125 56.100 0.032 0.000 0.951 12 R CB -0.338 29.971 30.300 0.015 0.000 0.851 12 R HN 0.309 nan 8.270 nan 0.000 0.434 13 K N -0.089 120.305 120.400 -0.010 0.000 2.015 13 K HA -0.235 4.085 4.320 0.000 0.000 0.216 13 K C 2.035 178.598 176.600 -0.062 0.000 1.052 13 K CA 2.025 58.273 56.287 -0.065 0.000 0.937 13 K CB -0.389 32.030 32.500 -0.134 0.000 0.719 13 K HN 0.365 nan 8.250 nan 0.000 0.446 14 H N 0.396 119.463 119.070 -0.005 0.000 2.394 14 H HA -0.156 4.400 4.556 0.000 0.000 0.297 14 H C 2.190 177.510 175.328 -0.014 0.000 1.113 14 H CA 1.978 58.021 56.048 -0.009 0.000 1.277 14 H CB 0.155 29.913 29.762 -0.006 0.000 1.370 14 H HN 0.154 nan 8.280 nan 0.000 0.506 15 K N 1.466 121.932 120.400 0.110 0.000 2.186 15 K HA -0.098 4.222 4.320 0.000 0.000 0.202 15 K C 1.916 178.528 176.600 0.020 0.000 1.052 15 K CA 1.013 57.331 56.287 0.051 0.000 0.965 15 K CB -0.042 32.477 32.500 0.031 0.000 0.746 15 K HN 0.210 nan 8.250 nan 0.000 0.457 16 K N 0.787 121.195 120.400 0.013 0.000 2.127 16 K HA -0.159 4.161 4.320 0.000 0.000 0.208 16 K C 1.832 178.425 176.600 -0.012 0.000 1.047 16 K CA 1.256 57.540 56.287 -0.005 0.000 0.927 16 K CB 0.017 32.510 32.500 -0.012 0.000 0.716 16 K HN 0.121 nan 8.250 nan 0.000 0.450 17 I N 1.336 121.902 120.570 -0.007 0.000 2.270 17 I HA -0.163 4.007 4.170 0.000 0.000 0.239 17 I C 2.468 178.575 176.117 -0.016 0.000 1.080 17 I CA 0.731 62.021 61.300 -0.016 0.000 1.383 17 I CB -1.148 36.842 38.000 -0.017 0.000 1.097 17 I HN 0.155 nan 8.210 nan 0.000 0.420 18 L N 0.462 121.688 121.223 0.004 0.000 1.990 18 L HA -0.302 4.038 4.340 0.000 0.000 0.213 18 L C 2.567 179.409 176.870 -0.048 0.000 1.072 18 L CA 1.687 56.520 54.840 -0.012 0.000 0.755 18 L CB -0.561 41.501 42.059 0.005 0.000 0.889 18 L HN 0.207 nan 8.230 nan 0.000 0.432 19 K N -0.543 119.835 120.400 -0.038 0.000 2.059 19 K HA -0.236 4.084 4.320 0.000 0.000 0.212 19 K C 1.858 178.408 176.600 -0.083 0.000 1.050 19 K CA 1.294 57.549 56.287 -0.054 0.000 0.927 19 K CB -0.230 32.249 32.500 -0.035 0.000 0.714 19 K HN 0.100 nan 8.250 nan 0.000 0.447 20 L N -0.170 121.010 121.223 -0.072 0.000 2.549 20 L HA -0.077 4.263 4.340 0.000 0.000 0.230 20 L C 1.082 177.854 176.870 -0.164 0.000 1.162 20 L CA 1.273 56.062 54.840 -0.084 0.000 0.834 20 L CB -0.715 41.319 42.059 -0.041 0.000 0.947 20 L HN 0.123 nan 8.230 nan 0.000 0.452 21 A N -1.489 121.192 122.820 -0.232 0.000 2.643 21 A HA 0.206 4.526 4.320 0.000 0.000 0.295 21 A C 0.449 177.633 177.584 -0.668 0.000 1.065 21 A CA -0.418 51.298 52.037 -0.535 0.000 0.986 21 A CB 0.083 19.014 19.000 -0.115 0.000 1.212 21 A HN -0.096 nan 8.150 nan 0.000 0.516 22 K N -0.075 120.070 120.400 -0.425 0.000 2.249 22 K HA 0.505 4.825 4.320 0.000 0.000 0.280 22 K C 1.055 177.473 176.600 -0.305 0.000 1.033 22 K CA 0.813 56.932 56.287 -0.279 0.000 0.946 22 K CB 1.252 33.658 32.500 -0.158 0.000 1.005 22 K HN 0.919 nan 8.250 nan 0.000 0.469 23 G N 1.975 110.676 108.800 -0.165 0.000 2.201 23 G HA2 -0.226 3.734 3.960 0.000 0.000 0.212 23 G HA3 -0.226 3.734 3.960 0.000 0.000 0.212 23 G C 0.155 175.117 174.900 0.103 0.000 0.994 23 G CA -0.341 44.722 45.100 -0.061 0.000 0.644 23 G HN 0.559 nan 8.290 nan 0.000 0.508 24 Y N -1.311 119.007 120.300 0.029 0.000 2.314 24 Y HA 0.443 4.993 4.550 -0.000 0.000 0.359 24 Y C 1.641 177.601 175.900 0.099 0.000 1.360 24 Y CA -0.852 57.297 58.100 0.082 0.000 1.697 24 Y CB 0.514 39.020 38.460 0.075 0.000 1.630 24 Y HN 0.204 nan 8.280 nan 0.000 0.583 25 W N 0.377 121.779 121.300 0.170 0.000 1.979 25 W HA 0.140 4.800 4.660 -0.000 0.000 0.635 25 W C 1.307 177.864 176.519 0.063 0.000 1.501 25 W CA 0.982 58.374 57.345 0.079 0.000 0.971 25 W CB -0.712 28.767 29.460 0.033 0.000 3.377 25 W HN 0.675 nan 8.180 nan 0.000 0.736 26 G N 1.477 110.574 108.800 0.496 0.000 1.928 26 G HA2 -0.264 3.696 3.960 0.000 0.000 0.281 26 G HA3 -0.264 3.696 3.960 0.000 0.000 0.281 26 G C 0.853 175.818 174.900 0.109 0.000 1.353 26 G CA 1.553 46.816 45.100 0.272 0.000 1.050 26 G HN 0.408 nan 8.290 nan 0.000 0.424 27 L N -0.001 121.286 121.223 0.107 0.000 2.627 27 L HA 0.266 4.606 4.340 0.000 0.000 0.232 27 L C 2.575 179.499 176.870 0.090 0.000 1.150 27 L CA -0.212 54.667 54.840 0.065 0.000 0.917 27 L CB -0.408 41.681 42.059 0.049 0.000 1.104 27 L HN 0.183 nan 8.230 nan 0.000 0.445 28 R N 1.454 122.036 120.500 0.138 0.000 2.159 28 R HA -0.093 4.247 4.340 0.000 0.000 0.237 28 R C 1.675 178.121 176.300 0.242 0.000 1.131 28 R CA 1.568 57.773 56.100 0.174 0.000 0.982 28 R CB -0.123 30.312 30.300 0.225 0.000 0.868 28 R HN 0.569 nan 8.270 nan 0.000 0.453 29 S N -1.098 114.704 115.700 0.171 0.000 2.749 29 S HA 0.276 4.746 4.470 0.000 0.000 0.246 29 S C 0.734 175.355 174.600 0.034 0.000 1.023 29 S CA -0.609 57.656 58.200 0.109 0.000 1.012 29 S CB 0.634 63.876 63.200 0.069 0.000 0.942 29 S HN 0.006 nan 8.310 nan 0.000 0.531 30 K N 1.236 121.660 120.400 0.040 0.000 2.603 30 K HA 0.222 4.542 4.320 0.000 0.000 0.205 30 K C 0.536 177.143 176.600 0.011 0.000 1.500 30 K CA 0.466 56.760 56.287 0.012 0.000 1.059 30 K CB 0.033 32.534 32.500 0.001 0.000 1.416 30 K HN 0.392 nan 8.250 nan 0.000 0.562 31 S N 0.960 116.676 115.700 0.027 0.000 2.474 31 S HA 0.332 4.802 4.470 0.000 0.000 0.276 31 S C 1.192 175.809 174.600 0.029 0.000 1.227 31 S CA -0.390 57.821 58.200 0.018 0.000 1.050 31 S CB -0.436 62.781 63.200 0.027 0.000 0.939 31 S HN 0.239 nan 8.310 nan 0.000 0.490 32 F N 3.978 123.936 119.950 0.014 0.000 2.717 32 F HA 0.137 4.664 4.527 0.000 0.000 0.296 32 F C 1.787 177.669 175.800 0.137 0.000 1.268 32 F CA 0.820 58.875 58.000 0.091 0.000 1.466 32 F CB -1.560 37.410 39.000 -0.050 0.000 1.120 32 F HN 1.039 nan 8.300 nan 0.000 0.596 33 R N -2.696 117.841 120.500 0.063 0.000 2.880 33 R HA 0.087 4.427 4.340 0.000 0.000 0.156 33 R C 1.554 177.855 176.300 0.001 0.000 0.884 33 R CA 0.077 56.199 56.100 0.037 0.000 1.623 33 R CB -0.484 29.853 30.300 0.061 0.000 1.687 33 R HN 0.171 nan 8.270 nan 0.000 0.538 34 K N 2.127 122.539 120.400 0.020 0.000 2.032 34 K HA 0.048 4.368 4.320 0.000 0.000 0.209 34 K C 1.970 178.571 176.600 0.002 0.000 1.048 34 K CA 1.952 58.250 56.287 0.018 0.000 0.927 34 K CB -0.404 32.121 32.500 0.042 0.000 0.712 34 K HN 0.326 nan 8.250 nan 0.000 0.441 35 A N 1.268 124.111 122.820 0.039 0.000 2.259 35 A HA -0.135 4.185 4.320 0.000 0.000 0.212 35 A C 2.057 179.619 177.584 -0.035 0.000 1.178 35 A CA 1.093 53.182 52.037 0.087 0.000 0.734 35 A CB -0.400 18.673 19.000 0.122 0.000 0.774 35 A HN 0.272 nan 8.150 nan 0.000 0.481 36 R N -0.589 119.813 120.500 -0.162 0.000 2.121 36 R HA 0.038 4.378 4.340 0.000 0.000 0.206 36 R C 1.652 177.501 176.300 -0.751 0.000 1.094 36 R CA 0.684 56.512 56.100 -0.454 0.000 1.055 36 R CB -0.135 29.949 30.300 -0.361 0.000 0.964 36 R HN 0.548 nan 8.270 nan 0.000 0.473 37 E N -0.038 119.957 120.200 -0.341 0.000 2.171 37 E HA -0.170 4.180 4.350 0.000 0.000 0.197 37 E C 1.509 178.049 176.600 -0.099 0.000 0.997 37 E CA 1.782 58.119 56.400 -0.105 0.000 0.810 37 E CB 0.018 29.727 29.700 0.015 0.000 0.738 37 E HN 0.386 nan 8.360 nan 0.000 0.467 38 T N 1.587 116.054 114.554 -0.144 0.000 2.770 38 T HA -0.030 4.320 4.350 0.000 0.000 0.258 38 T C 1.942 176.593 174.700 -0.082 0.000 1.039 38 T CA 0.456 62.478 62.100 -0.129 0.000 1.143 38 T CB -0.137 68.617 68.868 -0.190 0.000 0.866 38 T HN 0.097 nan 8.240 nan 0.000 0.428 39 L N 0.102 121.270 121.223 -0.093 0.000 2.261 39 L HA -0.070 4.270 4.340 0.000 0.000 0.216 39 L C 2.120 179.001 176.870 0.019 0.000 1.114 39 L CA 1.366 56.191 54.840 -0.024 0.000 0.777 39 L CB -0.693 41.315 42.059 -0.086 0.000 0.910 39 L HN 0.325 nan 8.230 nan 0.000 0.440 40 F N -0.112 119.841 119.950 0.005 0.000 2.025 40 F HA -0.175 4.351 4.527 -0.000 0.000 0.291 40 F C 2.753 178.498 175.800 -0.091 0.000 1.150 40 F CA 0.490 58.467 58.000 -0.037 0.000 1.166 40 F CB -0.641 38.332 39.000 -0.045 0.000 0.995 40 F HN 0.014 nan 8.300 nan 0.000 0.474 41 A N 0.692 123.573 122.820 0.100 0.000 1.923 41 A HA -0.329 3.991 4.320 0.000 0.000 0.222 41 A C 2.139 179.599 177.584 -0.206 0.000 1.258 41 A CA 2.398 54.337 52.037 -0.163 0.000 0.670 41 A CB -1.577 17.374 19.000 -0.081 0.000 0.834 41 A HN 0.451 nan 8.150 nan 0.000 0.470 42 A N -1.313 121.525 122.820 0.031 0.000 2.848 42 A HA 0.120 4.440 4.320 0.000 0.000 0.181 42 A C 2.613 180.265 177.584 0.113 0.000 1.005 42 A CA 2.215 54.342 52.037 0.150 0.000 1.013 42 A CB -1.744 17.359 19.000 0.173 0.000 0.808 42 A HN 1.528 nan 8.150 nan 0.000 0.570 43 G N -0.310 108.562 108.800 0.120 0.000 3.048 43 G HA2 -0.448 3.512 3.960 0.000 0.000 0.226 43 G HA3 -0.448 3.512 3.960 0.000 0.000 0.226 43 G C 1.464 176.413 174.900 0.080 0.000 1.072 43 G CA 1.722 46.884 45.100 0.103 0.000 0.721 43 G HN 0.698 nan 8.290 nan 0.000 0.661 44 N N -0.261 118.452 118.700 0.022 0.000 2.106 44 N HA -0.091 4.649 4.740 0.000 0.000 0.188 44 N C 1.990 177.492 175.510 -0.014 0.000 1.029 44 N CA 1.185 54.221 53.050 -0.023 0.000 0.848 44 N CB -0.296 38.109 38.487 -0.137 0.000 1.007 44 N HN 0.537 nan 8.380 nan 0.000 0.423 45 Y N 1.332 121.600 120.300 -0.054 0.000 2.114 45 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 45 Y C 2.633 178.415 175.900 -0.197 0.000 1.165 45 Y CA 1.309 59.254 58.100 -0.258 0.000 1.148 45 Y CB -0.308 37.922 38.460 -0.382 0.000 0.972 45 Y HN 0.169 nan 8.280 nan 0.000 0.504 46 A N -0.406 122.498 122.820 0.139 0.000 1.917 46 A HA -0.303 4.017 4.320 0.000 0.000 0.219 46 A C 1.969 179.691 177.584 0.230 0.000 1.182 46 A CA 1.924 54.064 52.037 0.171 0.000 0.633 46 A CB -1.334 17.759 19.000 0.156 0.000 0.819 46 A HN 0.634 nan 8.150 nan 0.000 0.448 47 Y N 0.570 120.910 120.300 0.066 0.000 2.145 47 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 47 Y C 2.673 178.628 175.900 0.092 0.000 1.145 47 Y CA 1.068 59.207 58.100 0.065 0.000 1.148 47 Y CB -0.869 37.613 38.460 0.036 0.000 0.981 47 Y HN 0.318 nan 8.280 nan 0.000 0.507 48 A N -0.709 122.150 122.820 0.065 0.000 1.854 48 A HA -0.155 4.165 4.320 0.000 0.000 0.214 48 A C 1.935 179.627 177.584 0.180 0.000 1.192 48 A CA 1.571 53.619 52.037 0.019 0.000 0.611 48 A CB -1.129 17.939 19.000 0.114 0.000 0.832 48 A HN 0.565 nan 8.150 nan 0.000 0.442 49 H N -0.070 119.041 119.070 0.068 0.000 2.489 49 H HA -0.041 4.515 4.556 0.000 0.000 0.295 49 H C 2.124 177.476 175.328 0.041 0.000 1.082 49 H CA 1.405 57.480 56.048 0.045 0.000 1.295 49 H CB -0.208 29.587 29.762 0.056 0.000 1.380 49 H HN 0.472 nan 8.280 nan 0.000 0.548 50 R N 0.206 120.815 120.500 0.181 0.000 2.092 50 R HA -0.067 4.273 4.340 0.000 0.000 0.231 50 R C 1.988 178.336 176.300 0.079 0.000 1.119 50 R CA 0.863 57.042 56.100 0.131 0.000 0.970 50 R CB 0.230 30.619 30.300 0.149 0.000 0.864 50 R HN 0.186 nan 8.270 nan 0.000 0.440 51 K N 0.462 120.882 120.400 0.032 0.000 1.991 51 K HA -0.033 4.287 4.320 0.000 0.000 0.207 51 K C 1.982 178.587 176.600 0.008 0.000 1.045 51 K CA 1.003 57.285 56.287 -0.009 0.000 0.937 51 K CB -0.265 32.182 32.500 -0.087 0.000 0.720 51 K HN 0.099 nan 8.250 nan 0.000 0.438 52 R N 1.111 121.613 120.500 0.003 0.000 2.105 52 R HA -0.124 4.216 4.340 0.000 0.000 0.239 52 R C 2.376 178.654 176.300 -0.036 0.000 1.135 52 R CA 1.033 57.110 56.100 -0.038 0.000 0.967 52 R CB -0.564 29.671 30.300 -0.109 0.000 0.861 52 R HN 0.295 nan 8.270 nan 0.000 0.442 53 R N 1.394 121.894 120.500 0.000 0.000 2.115 53 R HA -0.181 4.159 4.340 0.000 0.000 0.239 53 R C 2.015 178.391 176.300 0.126 0.000 1.133 53 R CA 1.911 58.042 56.100 0.051 0.000 0.935 53 R CB -0.023 30.344 30.300 0.112 0.000 0.853 53 R HN 0.005 nan 8.270 nan 0.000 0.433 54 K N 0.783 121.250 120.400 0.112 0.000 2.032 54 K HA -0.252 4.068 4.320 0.000 0.000 0.218 54 K C 2.075 178.743 176.600 0.115 0.000 1.054 54 K CA 2.455 58.815 56.287 0.122 0.000 0.941 54 K CB -0.691 31.864 32.500 0.091 0.000 0.720 54 K HN 0.546 nan 8.250 nan 0.000 0.449 55 R N 0.729 121.266 120.500 0.062 0.000 2.153 55 R HA 0.007 4.347 4.340 0.000 0.000 0.218 55 R C 1.400 177.686 176.300 -0.024 0.000 1.072 55 R CA 1.161 57.282 56.100 0.035 0.000 0.990 55 R CB -0.263 30.047 30.300 0.018 0.000 0.889 55 R HN 0.007 nan 8.270 nan 0.000 0.452 56 D N 0.575 120.933 120.400 -0.071 0.000 2.178 56 D HA -0.084 4.556 4.640 0.000 0.000 0.201 56 D C 1.404 177.548 176.300 -0.261 0.000 0.980 56 D CA 0.998 54.889 54.000 -0.181 0.000 0.842 56 D CB -0.103 40.548 40.800 -0.247 0.000 0.948 56 D HN 0.212 nan 8.370 nan 0.000 0.472 57 F N 0.676 120.457 119.950 -0.282 0.000 2.149 57 F HA 0.020 4.547 4.527 0.000 0.000 0.294 57 F C 2.481 177.914 175.800 -0.611 0.000 1.095 57 F CA 0.551 58.221 58.000 -0.551 0.000 1.276 57 F CB 0.112 38.714 39.000 -0.664 0.000 1.023 57 F HN -0.227 nan 8.300 nan 0.000 0.480 58 R N 0.338 120.824 120.500 -0.023 0.000 2.168 58 R HA -0.275 4.065 4.340 0.000 0.000 0.242 58 R C 2.194 178.590 176.300 0.161 0.000 1.123 58 R CA 2.296 58.541 56.100 0.242 0.000 0.928 58 R CB -0.678 29.748 30.300 0.211 0.000 0.873 58 R HN 0.254 nan 8.270 nan 0.000 0.434 59 R N 0.616 121.130 120.500 0.023 0.000 2.171 59 R HA -0.237 4.103 4.340 0.000 0.000 0.232 59 R C 2.449 178.721 176.300 -0.047 0.000 1.116 59 R CA 2.072 58.152 56.100 -0.032 0.000 0.901 59 R CB -1.116 29.136 30.300 -0.080 0.000 0.850 59 R HN 0.273 nan 8.270 nan 0.000 0.431 60 L N 0.140 121.279 121.223 -0.139 0.000 2.107 60 L HA -0.367 3.973 4.340 0.000 0.000 0.240 60 L C 2.388 179.248 176.870 -0.017 0.000 1.115 60 L CA 2.100 56.844 54.840 -0.160 0.000 0.840 60 L CB -0.582 41.285 42.059 -0.321 0.000 0.935 60 L HN 0.426 nan 8.230 nan 0.000 0.449 61 W N 0.006 121.331 121.300 0.041 0.000 2.274 61 W HA -0.301 4.359 4.660 0.000 0.000 0.333 61 W C 2.610 179.115 176.519 -0.023 0.000 1.290 61 W CA 1.619 58.981 57.345 0.029 0.000 1.208 61 W CB -1.461 28.040 29.460 0.069 0.000 1.155 61 W HN 0.303 nan 8.180 nan 0.000 0.462 62 I N 0.044 120.748 120.570 0.224 0.000 2.151 62 I HA -0.452 3.718 4.170 0.000 0.000 0.236 62 I C 2.300 178.322 176.117 -0.157 0.000 1.000 62 I CA 2.490 63.734 61.300 -0.094 0.000 1.285 62 I CB -1.584 36.241 38.000 -0.292 0.000 0.994 62 I HN -0.203 nan 8.210 nan 0.000 0.396 63 V N 0.604 120.443 119.914 -0.125 0.000 2.363 63 V HA -0.342 3.778 4.120 0.000 0.000 0.254 63 V C 2.617 178.681 176.094 -0.051 0.000 1.074 63 V CA 2.023 64.264 62.300 -0.099 0.000 1.069 63 V CB -0.812 30.964 31.823 -0.079 0.000 0.659 63 V HN 0.366 nan 8.190 nan 0.000 0.455 64 R N -0.573 119.921 120.500 -0.010 0.000 2.070 64 R HA -0.106 4.234 4.340 0.000 0.000 0.233 64 R C 2.215 178.486 176.300 -0.048 0.000 1.137 64 R CA 1.887 57.979 56.100 -0.015 0.000 0.945 64 R CB -0.474 29.844 30.300 0.029 0.000 0.845 64 R HN 0.459 nan 8.270 nan 0.000 0.430 65 I N 1.230 121.787 120.570 -0.020 0.000 2.044 65 I HA -0.367 3.803 4.170 0.000 0.000 0.234 65 I C 2.151 178.286 176.117 0.029 0.000 1.031 65 I CA 1.727 63.016 61.300 -0.019 0.000 1.305 65 I CB -0.904 37.224 38.000 0.214 0.000 1.026 65 I HN 0.194 nan 8.210 nan 0.000 0.392 66 N N 1.052 119.827 118.700 0.125 0.000 2.310 66 N HA -0.197 4.543 4.740 0.000 0.000 0.193 66 N C 1.001 176.555 175.510 0.074 0.000 1.001 66 N CA 1.587 54.727 53.050 0.151 0.000 0.890 66 N CB -0.067 38.458 38.487 0.063 0.000 0.972 66 N HN 0.462 nan 8.380 nan 0.000 0.445 67 A N -1.940 120.894 122.820 0.024 0.000 2.610 67 A HA 0.720 5.040 4.320 0.000 0.000 0.286 67 A C 0.780 178.372 177.584 0.013 0.000 1.306 67 A CA 0.200 52.248 52.037 0.018 0.000 0.942 67 A CB -0.003 18.994 19.000 -0.004 0.000 1.112 67 A HN 0.302 nan 8.150 nan 0.000 0.527 68 A N -1.856 120.978 122.820 0.022 0.000 2.631 68 A HA 0.326 4.646 4.320 0.000 0.000 0.258 68 A C 0.938 178.650 177.584 0.212 0.000 1.027 68 A CA 0.800 52.857 52.037 0.034 0.000 1.015 68 A CB -0.791 18.086 19.000 -0.205 0.000 1.206 68 A HN 0.966 nan 8.150 nan 0.000 0.556 69 C N -2.547 116.868 119.300 0.191 0.000 3.931 69 C HA 0.417 4.877 4.460 0.000 0.000 0.378 69 C C 1.602 176.741 174.990 0.247 0.000 1.554 69 C CA 0.057 59.188 59.018 0.189 0.000 1.926 69 C CB -0.770 26.928 27.740 -0.069 0.000 2.837 69 C HN 0.455 nan 8.230 nan 0.000 0.701 70 R N 1.228 121.841 120.500 0.187 0.000 2.313 70 R HA 0.115 4.455 4.340 0.000 0.000 0.199 70 R C 1.625 178.005 176.300 0.133 0.000 0.958 70 R CA 0.491 56.676 56.100 0.141 0.000 1.047 70 R CB -0.066 30.292 30.300 0.095 0.000 0.955 70 R HN 0.661 nan 8.270 nan 0.000 0.481 71 Q N -0.825 119.101 119.800 0.210 0.000 2.280 71 Q HA 0.054 4.394 4.340 0.000 0.000 0.201 71 Q C -0.447 175.441 176.000 -0.186 0.000 0.890 71 Q CA 0.379 56.191 55.803 0.014 0.000 0.947 71 Q CB 0.772 29.476 28.738 -0.056 0.000 1.081 71 Q HN 0.513 nan 8.270 nan 0.000 0.502 72 H N -1.208 117.904 119.070 0.069 0.000 2.823 72 H HA 0.221 4.777 4.556 -0.000 0.000 0.222 72 H C 0.721 176.086 175.328 0.061 0.000 1.414 72 H CA -0.063 56.023 56.048 0.064 0.000 1.289 72 H CB 0.809 30.616 29.762 0.076 0.000 1.970 72 H HN 0.300 nan 8.280 nan 0.000 0.517 73 G N 1.909 110.796 108.800 0.146 0.000 3.729 73 G HA2 -0.421 3.539 3.960 0.000 0.000 0.327 73 G HA3 -0.421 3.539 3.960 0.000 0.000 0.327 73 G C 0.515 175.485 174.900 0.117 0.000 1.293 73 G CA 0.503 45.668 45.100 0.109 0.000 1.011 73 G HN 0.412 nan 8.290 nan 0.000 0.673 74 L N 2.182 123.480 121.223 0.125 0.000 2.552 74 L HA 0.292 4.632 4.340 0.000 0.000 0.315 74 L C 0.372 177.328 176.870 0.144 0.000 1.301 74 L CA 0.440 55.358 54.840 0.129 0.000 0.840 74 L CB -0.426 41.720 42.059 0.145 0.000 1.067 74 L HN 1.002 nan 8.230 nan 0.000 0.558 75 N N 0.274 119.062 118.700 0.148 0.000 2.491 75 N HA 0.102 4.842 4.740 0.000 0.000 0.274 75 N C 0.583 176.229 175.510 0.227 0.000 1.023 75 N CA -0.745 52.406 53.050 0.168 0.000 0.902 75 N CB 0.734 39.302 38.487 0.134 0.000 1.267 75 N HN 0.874 nan 8.380 nan 0.000 0.503 76 Y N 3.301 123.685 120.300 0.140 0.000 2.563 76 Y HA -0.521 4.029 4.550 0.000 0.000 0.232 76 Y C 2.379 178.412 175.900 0.221 0.000 1.408 76 Y CA 3.625 61.840 58.100 0.191 0.000 0.945 76 Y CB -1.080 37.453 38.460 0.123 0.000 0.730 76 Y HN 0.746 nan 8.280 nan 0.000 0.549 77 S N -1.151 114.682 115.700 0.223 0.000 2.359 77 S HA -0.298 4.172 4.470 0.000 0.000 0.222 77 S C 1.893 176.511 174.600 0.030 0.000 1.038 77 S CA 2.885 61.150 58.200 0.108 0.000 1.051 77 S CB -1.460 61.819 63.200 0.130 0.000 0.944 77 S HN 0.713 nan 8.310 nan 0.000 0.433 78 T N 1.681 116.285 114.554 0.083 0.000 2.580 78 T HA -0.160 4.190 4.350 0.000 0.000 0.265 78 T C 1.415 176.143 174.700 0.046 0.000 1.063 78 T CA 1.507 63.658 62.100 0.086 0.000 1.170 78 T CB -1.281 67.645 68.868 0.098 0.000 0.863 78 T HN 0.419 nan 8.240 nan 0.000 0.418 79 F N 2.160 122.056 119.950 -0.090 0.000 2.082 79 F HA -0.256 4.271 4.527 0.000 0.000 0.298 79 F C 1.902 177.582 175.800 -0.201 0.000 1.091 79 F CA 1.274 59.186 58.000 -0.147 0.000 1.230 79 F CB -0.469 38.455 39.000 -0.126 0.000 0.983 79 F HN 0.027 nan 8.300 nan 0.000 0.485 80 I N 0.037 120.448 120.570 -0.266 0.000 2.072 80 I HA -0.308 3.862 4.170 0.000 0.000 0.235 80 I C 2.457 178.444 176.117 -0.216 0.000 1.058 80 I CA 2.094 63.204 61.300 -0.316 0.000 1.320 80 I CB -1.973 35.853 38.000 -0.290 0.000 1.047 80 I HN 0.262 nan 8.210 nan 0.000 0.397 81 H N 1.289 120.242 119.070 -0.196 0.000 2.297 81 H HA -0.220 4.336 4.556 0.000 0.000 0.289 81 H C 2.160 177.390 175.328 -0.165 0.000 1.105 81 H CA 2.296 58.261 56.048 -0.139 0.000 1.219 81 H CB -0.868 28.839 29.762 -0.091 0.000 1.351 81 H HN 0.348 nan 8.280 nan 0.000 0.481 82 G N -0.381 108.207 108.800 -0.352 0.000 2.448 82 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 82 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 82 G C 1.702 176.378 174.900 -0.374 0.000 1.127 82 G CA 0.824 45.673 45.100 -0.417 0.000 0.766 82 G HN 0.405 nan 8.290 nan 0.000 0.552 83 L N -0.067 120.911 121.223 -0.409 0.000 2.095 83 L HA 0.255 4.595 4.340 0.000 0.000 0.204 83 L C 2.622 179.346 176.870 -0.243 0.000 1.080 83 L CA 1.411 56.026 54.840 -0.374 0.000 0.759 83 L CB -0.387 41.379 42.059 -0.489 0.000 0.914 83 L HN 0.022 nan 8.230 nan 0.000 0.439 84 K N -0.291 119.987 120.400 -0.203 0.000 2.147 84 K HA -0.181 4.139 4.320 0.000 0.000 0.205 84 K C 2.158 178.682 176.600 -0.126 0.000 1.049 84 K CA 1.361 57.577 56.287 -0.117 0.000 0.936 84 K CB -0.070 32.403 32.500 -0.045 0.000 0.722 84 K HN 0.133 nan 8.250 nan 0.000 0.446 85 K N -0.922 119.352 120.400 -0.209 0.000 2.076 85 K HA 0.060 4.380 4.320 0.000 0.000 0.204 85 K C 1.798 178.293 176.600 -0.174 0.000 1.051 85 K CA 0.929 57.086 56.287 -0.218 0.000 0.949 85 K CB -0.080 32.181 32.500 -0.399 0.000 0.726 85 K HN 0.129 nan 8.250 nan 0.000 0.443 86 A N 0.258 122.960 122.820 -0.196 0.000 2.070 86 A HA 0.045 4.365 4.320 0.000 0.000 0.220 86 A C 1.331 178.841 177.584 -0.122 0.000 1.159 86 A CA 1.386 53.328 52.037 -0.158 0.000 0.656 86 A CB -0.579 18.312 19.000 -0.182 0.000 0.800 86 A HN 0.558 nan 8.150 nan 0.000 0.453 87 G N -0.754 107.975 108.800 -0.117 0.000 2.141 87 G HA2 -0.160 3.800 3.960 0.000 0.000 0.195 87 G HA3 -0.160 3.800 3.960 0.000 0.000 0.195 87 G C 0.086 174.936 174.900 -0.083 0.000 1.012 87 G CA 0.019 45.067 45.100 -0.087 0.000 0.696 87 G HN 1.269 nan 8.290 nan 0.000 0.508 88 I N -1.740 118.768 120.570 -0.104 0.000 2.503 88 I HA 0.466 4.636 4.170 0.000 0.000 0.277 88 I C 0.957 177.023 176.117 -0.085 0.000 1.078 88 I CA -0.941 60.303 61.300 -0.092 0.000 1.184 88 I CB 0.625 38.561 38.000 -0.107 0.000 1.353 88 I HN 0.185 nan 8.210 nan 0.000 0.490 89 E N 2.989 123.152 120.200 -0.060 0.000 2.505 89 E HA 0.035 4.385 4.350 0.000 0.000 0.197 89 E C 0.741 177.319 176.600 -0.038 0.000 1.111 89 E CA 0.018 56.392 56.400 -0.044 0.000 0.887 89 E CB -0.097 29.584 29.700 -0.031 0.000 0.913 89 E HN 0.602 nan 8.360 nan 0.000 0.517 90 V N 2.062 121.950 119.914 -0.043 0.000 4.164 90 V HA -0.205 3.915 4.120 0.000 0.000 0.262 90 V C 1.593 177.671 176.094 -0.026 0.000 0.858 90 V CA 1.035 63.314 62.300 -0.035 0.000 0.792 90 V CB -0.044 31.759 31.823 -0.035 0.000 1.143 90 V HN 0.351 nan 8.190 nan 0.000 0.368 91 D N 0.594 120.987 120.400 -0.011 0.000 4.193 91 D HA -0.361 4.279 4.640 0.000 0.000 0.248 91 D C 0.761 177.033 176.300 -0.047 0.000 1.480 91 D CA 2.260 56.269 54.000 0.015 0.000 2.180 91 D CB -0.781 40.084 40.800 0.109 0.000 1.234 91 D HN 0.898 nan 8.370 nan 0.000 0.537 92 R N 0.031 120.512 120.500 -0.033 0.000 2.711 92 R HA -0.206 4.134 4.340 0.000 0.000 0.253 92 R C 0.953 177.155 176.300 -0.164 0.000 0.879 92 R CA 1.523 57.586 56.100 -0.062 0.000 0.686 92 R CB -2.225 28.028 30.300 -0.078 0.000 1.618 92 R HN 0.536 nan 8.270 nan 0.000 0.525 93 K N 0.064 120.423 120.400 -0.068 0.000 3.505 93 K HA -0.454 3.866 4.320 0.000 0.000 0.214 93 K C 1.533 177.669 176.600 -0.773 0.000 0.820 93 K CA 2.377 58.586 56.287 -0.131 0.000 0.875 93 K CB -1.083 31.486 32.500 0.115 0.000 1.680 93 K HN 0.651 nan 8.250 nan 0.000 0.603 94 N N 0.506 118.454 118.700 -1.254 0.000 2.007 94 N HA -0.142 4.598 4.740 0.000 0.000 0.197 94 N C 1.214 176.146 175.510 -0.964 0.000 1.050 94 N CA 1.991 53.861 53.050 -1.967 0.000 0.856 94 N CB -0.234 37.602 38.487 -1.084 0.000 1.050 94 N HN 0.340 nan 8.380 nan 0.000 0.423 95 L N 0.547 121.482 121.223 -0.479 0.000 2.660 95 L HA 0.188 4.528 4.340 0.000 0.000 0.238 95 L C 1.570 178.371 176.870 -0.116 0.000 1.161 95 L CA -0.030 54.673 54.840 -0.230 0.000 0.937 95 L CB -0.132 41.846 42.059 -0.137 0.000 1.122 95 L HN 0.180 nan 8.230 nan 0.000 0.435 96 A N -0.320 122.422 122.820 -0.130 0.000 2.208 96 A HA -0.126 4.194 4.320 0.000 0.000 0.209 96 A C 1.974 179.507 177.584 -0.086 0.000 1.161 96 A CA 0.760 52.809 52.037 0.020 0.000 0.782 96 A CB -0.301 18.755 19.000 0.094 0.000 0.816 96 A HN 0.589 nan 8.150 nan 0.000 0.477 97 D N 0.984 121.324 120.400 -0.099 0.000 2.362 97 D HA -0.241 4.399 4.640 0.000 0.000 0.215 97 D C 1.455 177.713 176.300 -0.070 0.000 0.978 97 D CA 1.121 55.087 54.000 -0.058 0.000 0.921 97 D CB -0.528 40.265 40.800 -0.011 0.000 0.895 97 D HN 0.499 nan 8.370 nan 0.000 0.494 98 L N 0.852 122.048 121.223 -0.044 0.000 2.043 98 L HA -0.233 4.107 4.340 0.000 0.000 0.212 98 L C 3.063 179.883 176.870 -0.083 0.000 1.075 98 L CA 1.699 56.542 54.840 0.005 0.000 0.752 98 L CB -0.735 41.400 42.059 0.126 0.000 0.891 98 L HN 0.089 nan 8.230 nan 0.000 0.432 99 A N -0.739 121.871 122.820 -0.350 0.000 1.971 99 A HA -0.217 4.103 4.320 0.000 0.000 0.222 99 A C 2.336 179.776 177.584 -0.240 0.000 1.182 99 A CA 2.517 54.190 52.037 -0.607 0.000 0.649 99 A CB -0.793 17.572 19.000 -1.058 0.000 0.818 99 A HN 0.264 nan 8.150 nan 0.000 0.458 100 V N -1.193 118.631 119.914 -0.149 0.000 2.672 100 V HA 0.067 4.187 4.120 0.000 0.000 0.242 100 V C 1.025 177.103 176.094 -0.027 0.000 1.059 100 V CA 0.772 63.032 62.300 -0.066 0.000 1.081 100 V CB -0.231 31.570 31.823 -0.036 0.000 0.752 100 V HN 0.455 nan 8.190 nan 0.000 0.472 101 R N 1.687 122.176 120.500 -0.019 0.000 2.275 101 R HA 0.401 4.741 4.340 0.000 0.000 0.326 101 R C -0.828 175.481 176.300 0.014 0.000 0.973 101 R CA -0.181 55.921 56.100 0.004 0.000 0.854 101 R CB 0.822 31.128 30.300 0.009 0.000 1.156 101 R HN 0.269 nan 8.270 nan 0.000 0.487 102 E N 1.585 121.800 120.200 0.026 0.000 2.285 102 E HA -0.078 4.272 4.350 0.000 0.000 0.229 102 E C -2.196 174.448 176.600 0.073 0.000 1.206 102 E CA 0.049 56.476 56.400 0.045 0.000 0.696 102 E CB -0.987 28.740 29.700 0.044 0.000 1.207 102 E HN 0.530 nan 8.360 nan 0.000 0.407 103 P HA -0.166 nan 4.420 nan 0.000 0.233 103 P C 1.067 178.474 177.300 0.179 0.000 1.167 103 P CA 1.141 64.317 63.100 0.128 0.000 0.770 103 P CB 0.330 32.087 31.700 0.095 0.000 0.837 104 Q N -0.719 119.155 119.800 0.123 0.000 2.297 104 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 104 Q C 1.980 178.042 176.000 0.103 0.000 0.962 104 Q CA 0.980 56.848 55.803 0.108 0.000 0.879 104 Q CB -1.593 27.188 28.738 0.072 0.000 0.947 104 Q HN 0.070 nan 8.270 nan 0.000 0.462 105 V N -0.084 119.899 119.914 0.115 0.000 2.446 105 V HA -0.096 4.024 4.120 0.000 0.000 0.244 105 V C 1.716 177.891 176.094 0.134 0.000 1.039 105 V CA 1.072 63.431 62.300 0.098 0.000 1.045 105 V CB -0.505 31.373 31.823 0.091 0.000 0.681 105 V HN 0.294 nan 8.190 nan 0.000 0.459 106 F N 1.701 121.664 119.950 0.020 0.000 2.161 106 F HA -0.206 4.321 4.527 0.000 0.000 0.300 106 F C 2.265 178.061 175.800 -0.006 0.000 1.089 106 F CA 1.080 59.088 58.000 0.014 0.000 1.282 106 F CB -0.701 38.290 39.000 -0.016 0.000 1.010 106 F HN 0.106 nan 8.300 nan 0.000 0.485 107 A N 0.242 123.130 122.820 0.114 0.000 1.882 107 A HA -0.351 3.969 4.320 0.000 0.000 0.220 107 A C 2.229 179.772 177.584 -0.068 0.000 1.253 107 A CA 2.432 54.491 52.037 0.037 0.000 0.664 107 A CB -1.319 17.740 19.000 0.100 0.000 0.838 107 A HN 0.537 nan 8.150 nan 0.000 0.460 108 E N -0.563 119.613 120.200 -0.040 0.000 2.085 108 E HA -0.179 4.171 4.350 0.000 0.000 0.194 108 E C 2.028 178.551 176.600 -0.129 0.000 0.994 108 E CA 1.219 57.581 56.400 -0.064 0.000 0.801 108 E CB -0.332 29.347 29.700 -0.035 0.000 0.743 108 E HN 0.658 nan 8.360 nan 0.000 0.453 109 L N 0.604 121.720 121.223 -0.178 0.000 2.129 109 L HA -0.207 4.133 4.340 0.000 0.000 0.212 109 L C 2.452 179.151 176.870 -0.285 0.000 1.087 109 L CA 0.749 55.444 54.840 -0.241 0.000 0.757 109 L CB -0.545 41.359 42.059 -0.257 0.000 0.896 109 L HN 0.081 nan 8.230 nan 0.000 0.434 110 V N -0.692 119.045 119.914 -0.294 0.000 2.358 110 V HA -0.203 3.917 4.120 0.000 0.000 0.246 110 V C 2.474 178.486 176.094 -0.136 0.000 1.047 110 V CA 1.475 63.654 62.300 -0.203 0.000 1.035 110 V CB -0.425 31.236 31.823 -0.270 0.000 0.658 110 V HN 0.388 nan 8.190 nan 0.000 0.452 111 E N 0.484 120.616 120.200 -0.114 0.000 1.998 111 E HA -0.146 4.204 4.350 0.000 0.000 0.196 111 E C 2.324 178.858 176.600 -0.109 0.000 1.003 111 E CA 0.921 57.273 56.400 -0.080 0.000 0.829 111 E CB -0.665 29.002 29.700 -0.055 0.000 0.777 111 E HN 0.373 nan 8.360 nan 0.000 0.460 112 R N 0.521 120.949 120.500 -0.121 0.000 2.196 112 R HA -0.233 4.107 4.340 0.000 0.000 0.259 112 R C 2.140 178.332 176.300 -0.179 0.000 1.154 112 R CA 1.759 57.776 56.100 -0.137 0.000 0.976 112 R CB -0.926 29.287 30.300 -0.144 0.000 0.888 112 R HN 0.262 nan 8.270 nan 0.000 0.453 113 A N 1.808 124.485 122.820 -0.237 0.000 1.897 113 A HA -0.155 4.165 4.320 0.000 0.000 0.215 113 A C 2.043 179.498 177.584 -0.216 0.000 1.181 113 A CA 1.589 53.446 52.037 -0.300 0.000 0.620 113 A CB -0.242 18.462 19.000 -0.493 0.000 0.821 113 A HN 0.463 nan 8.150 nan 0.000 0.443 114 K N -0.883 119.430 120.400 -0.144 0.000 2.400 114 K HA 0.373 4.693 4.320 0.000 0.000 0.194 114 K C 1.506 178.058 176.600 -0.079 0.000 1.033 114 K CA 0.901 57.135 56.287 -0.088 0.000 1.021 114 K CB -0.051 32.425 32.500 -0.039 0.000 0.808 114 K HN 0.220 nan 8.250 nan 0.000 0.505 115 A N 1.149 123.915 122.820 -0.090 0.000 2.178 115 A HA 0.314 4.634 4.320 0.000 0.000 0.211 115 A C 2.095 179.626 177.584 -0.089 0.000 1.157 115 A CA 0.620 52.612 52.037 -0.074 0.000 0.780 115 A CB -0.154 18.806 19.000 -0.067 0.000 0.828 115 A HN 0.403 nan 8.150 nan 0.000 0.476 116 A N -1.296 121.450 122.820 -0.123 0.000 2.208 116 A HA 0.208 4.528 4.320 0.000 0.000 0.209 116 A C 0.694 178.195 177.584 -0.138 0.000 1.161 116 A CA 0.384 52.337 52.037 -0.141 0.000 0.782 116 A CB 0.047 18.931 19.000 -0.194 0.000 0.816 116 A HN 0.321 nan 8.150 nan 0.000 0.477 117 Q N 0.182 119.914 119.800 -0.113 0.000 2.333 117 Q HA 0.513 4.853 4.340 0.000 0.000 0.265 117 Q C 0.298 176.270 176.000 -0.047 0.000 0.989 117 Q CA -0.107 55.648 55.803 -0.080 0.000 0.842 117 Q CB 1.367 30.065 28.738 -0.067 0.000 1.262 117 Q HN 0.338 nan 8.270 nan 0.000 0.451 118 G N 0.000 108.781 108.800 -0.032 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 45.087 45.100 -0.021 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925