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 2hl3_1_B DATA FIRST_RESID 26 DATA SEQUENCE PLRVGSRVEV IGKGHRGTVA YVGMTLFATG KWVGVILDEA KGKNDGTVQG DATA SEQUENCE RKYFTCDEGH GIFVRQSQIQ VF 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.300 177.300 -0.001 0.000 0.000 26 P CA 0.000 63.099 63.100 -0.001 0.000 0.000 26 P CB 0.000 31.700 31.700 -0.001 0.000 0.000 27 L N 1.168 122.391 121.223 -0.001 0.000 2.477 27 L HA 0.374 4.715 4.340 0.002 0.000 0.272 27 L C 0.360 177.230 176.870 -0.000 0.000 1.157 27 L CA 0.577 55.417 54.840 -0.000 0.000 0.889 27 L CB 0.236 42.294 42.059 -0.001 0.000 1.158 27 L HN 0.209 nan 8.230 nan 0.000 0.473 28 R N 3.435 123.935 120.500 0.000 0.000 2.532 28 R HA 0.583 4.924 4.340 0.002 0.000 0.295 28 R C -0.935 175.365 176.300 0.001 0.000 0.968 28 R CA -0.894 55.206 56.100 0.000 0.000 0.916 28 R CB 1.471 31.772 30.300 0.000 0.000 1.124 28 R HN 0.579 nan 8.270 nan 0.000 0.463 29 V N 3.312 123.227 119.914 0.001 0.000 2.763 29 V HA 0.137 4.258 4.120 0.002 0.000 0.306 29 V C 1.393 177.488 176.094 0.001 0.000 1.059 29 V CA 1.697 63.997 62.300 0.001 0.000 1.138 29 V CB 1.143 32.967 31.823 0.001 0.000 0.940 29 V HN 1.147 nan 8.190 nan 0.000 0.489 30 G N 3.497 112.298 108.800 0.002 0.000 2.199 30 G HA2 -0.249 3.712 3.960 0.002 0.000 0.254 30 G HA3 -0.249 3.712 3.960 0.002 0.000 0.254 30 G C 0.393 175.294 174.900 0.002 0.000 0.982 30 G CA 0.207 45.308 45.100 0.002 0.000 0.632 30 G HN 0.758 nan 8.290 nan 0.000 0.529 31 S N 1.416 117.117 115.700 0.002 0.000 2.580 31 S HA 0.556 5.027 4.470 0.002 0.000 0.274 31 S C 0.744 175.345 174.600 0.002 0.000 1.329 31 S CA -0.616 57.584 58.200 0.002 0.000 1.036 31 S CB 0.872 64.073 63.200 0.001 0.000 0.919 31 S HN 0.396 nan 8.310 nan 0.000 0.515 32 R N 1.940 122.442 120.500 0.002 0.000 2.442 32 R HA 0.363 4.704 4.340 0.002 0.000 0.291 32 R C -0.035 176.267 176.300 0.003 0.000 1.069 32 R CA -0.139 55.962 56.100 0.003 0.000 1.022 32 R CB 0.102 30.404 30.300 0.003 0.000 0.976 32 R HN 0.526 nan 8.270 nan 0.000 0.443 33 V N -0.976 118.940 119.914 0.003 0.000 3.159 33 V HA 0.557 4.678 4.120 0.002 0.000 0.308 33 V C -0.719 175.378 176.094 0.004 0.000 1.190 33 V CA -1.181 61.121 62.300 0.003 0.000 1.037 33 V CB 2.447 34.272 31.823 0.002 0.000 1.060 33 V HN 0.674 nan 8.190 nan 0.000 0.437 34 E N 1.160 121.363 120.200 0.004 0.000 2.151 34 E HA 0.634 4.985 4.350 0.002 0.000 0.275 34 E C -1.283 175.320 176.600 0.004 0.000 0.936 34 E CA -0.617 55.787 56.400 0.005 0.000 0.777 34 E CB 1.968 31.672 29.700 0.006 0.000 1.108 34 E HN 0.745 nan 8.360 nan 0.000 0.401 35 V N 6.605 126.523 119.914 0.006 0.000 2.385 35 V HA 0.230 4.351 4.120 0.002 0.000 0.269 35 V C 0.563 176.660 176.094 0.005 0.000 1.043 35 V CA -0.485 61.818 62.300 0.004 0.000 0.906 35 V CB 0.494 32.321 31.823 0.005 0.000 0.995 35 V HN 0.767 nan 8.190 nan 0.000 0.467 36 I N 3.855 124.425 120.570 0.001 0.000 2.813 36 I HA 0.130 4.301 4.170 0.002 0.000 0.287 36 I C 1.459 177.576 176.117 -0.000 0.000 1.196 36 I CA 0.545 61.845 61.300 -0.000 0.000 1.421 36 I CB 0.411 38.407 38.000 -0.006 0.000 1.365 36 I HN 0.725 nan 8.210 nan 0.000 0.591 37 G N 4.874 113.678 108.800 0.007 0.000 2.432 37 G HA2 0.028 3.989 3.960 0.002 0.000 0.239 37 G HA3 0.028 3.989 3.960 0.002 0.000 0.239 37 G C -0.115 174.771 174.900 -0.024 0.000 1.291 37 G CA -0.459 44.648 45.100 0.013 0.000 0.863 37 G HN 0.667 nan 8.290 nan 0.000 0.560 38 K N 1.422 121.792 120.400 -0.050 0.000 2.412 38 K HA 0.259 4.580 4.320 0.002 0.000 0.281 38 K C 1.059 177.492 176.600 -0.278 0.000 1.027 38 K CA -0.027 56.167 56.287 -0.156 0.000 0.989 38 K CB 0.259 32.641 32.500 -0.197 0.000 0.935 38 K HN 0.509 nan 8.250 nan 0.000 0.475 39 G N 3.092 111.756 108.800 -0.228 0.000 2.441 39 G HA2 0.075 4.036 3.960 0.002 0.000 0.243 39 G HA3 0.075 4.036 3.960 0.002 0.000 0.243 39 G C -1.023 173.663 174.900 -0.356 0.000 1.281 39 G CA -0.203 44.784 45.100 -0.187 0.000 0.854 39 G HN 0.727 nan 8.290 nan 0.000 0.560 40 H N 0.470 119.563 119.070 0.039 0.000 2.529 40 H HA 0.400 4.957 4.556 0.001 0.000 0.348 40 H C 0.292 175.665 175.328 0.077 0.000 1.079 40 H CA -0.741 55.338 56.048 0.052 0.000 1.198 40 H CB 1.704 31.487 29.762 0.035 0.000 1.521 40 H HN 0.429 nan 8.280 nan 0.000 0.514 41 R N 1.726 122.358 120.500 0.220 0.000 2.490 41 R HA 0.566 4.907 4.340 0.002 0.000 0.280 41 R C 0.059 176.463 176.300 0.173 0.000 1.077 41 R CA -0.094 56.139 56.100 0.221 0.000 1.065 41 R CB 0.972 31.394 30.300 0.203 0.000 1.003 41 R HN 0.850 nan 8.270 nan 0.000 0.470 42 G N 0.034 108.929 108.800 0.158 0.000 2.554 42 G HA2 0.315 4.276 3.960 0.002 0.000 0.306 42 G HA3 0.315 4.276 3.960 0.002 0.000 0.306 42 G C -1.445 173.499 174.900 0.075 0.000 1.320 42 G CA -0.454 44.705 45.100 0.099 0.000 0.800 42 G HN 0.407 nan 8.290 nan 0.000 0.481 43 T N 0.416 114.982 114.554 0.020 0.000 2.824 43 T HA 0.514 4.865 4.350 0.002 0.000 0.282 43 T C -0.048 174.607 174.700 -0.075 0.000 0.993 43 T CA -0.300 61.796 62.100 -0.006 0.000 0.967 43 T CB 1.769 70.630 68.868 -0.011 0.000 0.960 43 T HN 0.485 nan 8.240 nan 0.000 0.441 44 V N 2.926 122.801 119.914 -0.065 0.000 2.529 44 V HA 0.361 4.482 4.120 0.002 0.000 0.292 44 V C 1.056 177.052 176.094 -0.162 0.000 1.028 44 V CA 0.371 62.603 62.300 -0.114 0.000 1.074 44 V CB 0.738 32.527 31.823 -0.056 0.000 0.958 44 V HN 1.156 nan 8.190 nan 0.000 0.481 45 A N 4.653 127.281 122.820 -0.319 0.000 2.358 45 A HA 0.407 4.729 4.320 0.002 0.000 0.223 45 A C 0.063 177.608 177.584 -0.065 0.000 1.218 45 A CA 0.131 51.984 52.037 -0.307 0.000 0.942 45 A CB 0.422 18.996 19.000 -0.710 0.000 1.005 45 A HN 0.790 nan 8.150 nan 0.000 0.514 46 Y N -0.996 119.198 120.300 -0.177 0.000 2.480 46 Y HA 0.510 5.061 4.550 0.002 0.000 0.329 46 Y C -1.895 174.083 175.900 0.130 0.000 1.127 46 Y CA -0.962 57.198 58.100 0.100 0.000 1.037 46 Y CB 1.718 40.407 38.460 0.381 0.000 1.320 46 Y HN -0.064 nan 8.280 nan 0.000 0.446 47 V N 5.688 125.280 119.914 -0.536 0.000 2.577 47 V HA 0.969 5.090 4.120 0.002 0.000 0.303 47 V C 0.024 175.815 176.094 -0.505 0.000 1.042 47 V CA 0.135 62.253 62.300 -0.303 0.000 0.872 47 V CB 1.040 32.776 31.823 -0.146 0.000 0.998 47 V HN 1.253 nan 8.190 nan 0.000 0.423 48 G N 4.526 113.240 108.800 -0.143 0.000 2.339 48 G HA2 0.245 4.206 3.960 0.002 0.000 0.275 48 G HA3 0.245 4.206 3.960 0.002 0.000 0.275 48 G C -1.286 173.773 174.900 0.266 0.000 1.323 48 G CA -0.998 44.101 45.100 -0.001 0.000 0.927 48 G HN 0.399 nan 8.290 nan 0.000 0.486 49 M N 1.171 120.918 119.600 0.245 0.000 2.247 49 M HA 0.586 5.067 4.480 0.002 0.000 0.326 49 M C 0.902 177.345 176.300 0.239 0.000 1.134 49 M CA -0.099 55.331 55.300 0.217 0.000 1.136 49 M CB 0.377 33.050 32.600 0.122 0.000 1.454 49 M HN 1.107 nan 8.290 nan 0.000 0.467 50 T N -1.799 112.733 114.554 -0.037 0.000 2.864 50 T HA 0.684 5.035 4.350 0.002 0.000 0.289 50 T C 0.650 175.147 174.700 -0.337 0.000 1.082 50 T CA -0.964 60.909 62.100 -0.378 0.000 1.009 50 T CB 1.298 69.220 68.868 -1.577 0.000 1.234 50 T HN 0.544 nan 8.240 nan 0.000 0.526 51 L N 0.052 121.132 121.223 -0.237 0.000 2.477 51 L HA 0.253 4.594 4.340 0.002 0.000 0.220 51 L C 1.960 178.741 176.870 -0.149 0.000 1.106 51 L CA 0.307 55.079 54.840 -0.113 0.000 0.851 51 L CB -0.371 41.703 42.059 0.026 0.000 0.994 51 L HN 0.782 nan 8.230 nan 0.000 0.462 52 F N -0.585 119.266 119.950 -0.165 0.000 2.615 52 F HA 0.523 5.051 4.527 0.002 0.000 0.297 52 F C 0.756 176.451 175.800 -0.174 0.000 1.124 52 F CA -0.144 57.729 58.000 -0.213 0.000 1.451 52 F CB -0.303 38.480 39.000 -0.361 0.000 1.103 52 F HN -0.086 nan 8.300 nan 0.000 0.569 53 A N 0.264 122.871 122.820 -0.355 0.000 2.608 53 A HA 0.540 4.861 4.320 0.002 0.000 0.292 53 A C -0.188 177.444 177.584 0.080 0.000 1.066 53 A CA -0.319 51.722 52.037 0.007 0.000 0.676 53 A CB 0.153 19.322 19.000 0.281 0.000 1.277 53 A HN 0.295 nan 8.150 nan 0.000 0.413 54 T N -0.582 114.068 114.554 0.161 0.000 2.849 54 T HA 0.715 5.067 4.350 0.002 0.000 0.284 54 T C 0.811 175.585 174.700 0.122 0.000 1.004 54 T CA 0.742 62.908 62.100 0.109 0.000 1.021 54 T CB 0.988 69.889 68.868 0.055 0.000 1.013 54 T HN 2.756 nan 8.240 nan 0.000 0.527 55 G N 0.516 109.325 108.800 0.015 0.000 2.756 55 G HA2 -0.102 3.859 3.960 0.002 0.000 0.678 55 G HA3 -0.102 3.859 3.960 0.002 0.000 0.678 55 G C -0.570 174.234 174.900 -0.160 0.000 1.349 55 G CA -0.354 44.681 45.100 -0.109 0.000 0.847 55 G HN 0.954 nan 8.290 nan 0.000 0.548 56 K N -0.432 119.839 120.400 -0.215 0.000 2.350 56 K HA 0.400 4.721 4.320 0.002 0.000 0.279 56 K C -0.609 175.790 176.600 -0.334 0.000 1.027 56 K CA -0.216 55.984 56.287 -0.145 0.000 0.969 56 K CB 0.399 32.838 32.500 -0.101 0.000 0.954 56 K HN 0.431 nan 8.250 nan 0.000 0.474 57 W N 2.295 123.658 121.300 0.106 0.000 2.781 57 W HA 0.397 5.057 4.660 0.001 0.000 0.345 57 W C -1.011 175.676 176.519 0.280 0.000 1.085 57 W CA -0.859 56.618 57.345 0.220 0.000 1.198 57 W CB 1.803 31.424 29.460 0.268 0.000 1.423 57 W HN 0.089 nan 8.180 nan 0.000 0.532 58 V N 2.460 122.713 119.914 0.564 0.000 2.378 58 V HA 0.645 4.766 4.120 0.002 0.000 0.288 58 V C 0.272 176.579 176.094 0.356 0.000 1.016 58 V CA -0.862 61.651 62.300 0.356 0.000 0.840 58 V CB 0.944 32.864 31.823 0.163 0.000 0.994 58 V HN 0.683 nan 8.190 nan 0.000 0.431 59 G N 3.661 112.598 108.800 0.228 0.000 2.325 59 G HA2 0.591 4.552 3.960 0.002 0.000 0.298 59 G HA3 0.591 4.552 3.960 0.002 0.000 0.298 59 G C -0.857 173.717 174.900 -0.543 0.000 1.134 59 G CA -0.287 44.603 45.100 -0.351 0.000 0.876 59 G HN 0.565 nan 8.290 nan 0.000 0.452 60 V N 3.553 123.166 119.914 -0.501 0.000 2.709 60 V HA 0.386 4.507 4.120 0.002 0.000 0.308 60 V C -0.127 175.807 176.094 -0.268 0.000 1.062 60 V CA -0.717 61.381 62.300 -0.337 0.000 0.901 60 V CB 2.067 33.829 31.823 -0.103 0.000 1.003 60 V HN 0.679 nan 8.190 nan 0.000 0.425 61 I N 5.078 125.526 120.570 -0.203 0.000 2.291 61 I HA 0.310 4.481 4.170 0.002 0.000 0.292 61 I C -0.150 176.006 176.117 0.065 0.000 1.064 61 I CA -0.131 61.176 61.300 0.012 0.000 1.269 61 I CB 0.750 38.760 38.000 0.017 0.000 1.418 61 I HN 0.374 nan 8.210 nan 0.000 0.485 62 L N 5.831 127.128 121.223 0.123 0.000 2.417 62 L HA 0.149 4.490 4.340 0.002 0.000 0.268 62 L C 1.113 178.121 176.870 0.230 0.000 1.158 62 L CA -0.364 54.552 54.840 0.126 0.000 0.819 62 L CB 0.668 42.756 42.059 0.049 0.000 1.112 62 L HN 0.551 nan 8.230 nan 0.000 0.458 63 D N 0.694 121.197 120.400 0.173 0.000 2.144 63 D HA -0.080 4.561 4.640 0.002 0.000 0.199 63 D C 0.373 176.831 176.300 0.265 0.000 0.984 63 D CA 1.296 55.406 54.000 0.183 0.000 0.834 63 D CB 0.195 41.065 40.800 0.116 0.000 0.955 63 D HN 0.551 nan 8.370 nan 0.000 0.465 64 E N -0.305 119.972 120.200 0.128 0.000 2.248 64 E HA 0.527 4.878 4.350 0.002 0.000 0.272 64 E C -0.330 176.042 176.600 -0.379 0.000 1.008 64 E CA -0.596 55.794 56.400 -0.018 0.000 0.856 64 E CB 1.463 31.153 29.700 -0.016 0.000 1.120 64 E HN -0.065 nan 8.360 nan 0.000 0.397 65 A N 2.966 125.446 122.820 -0.566 0.000 3.004 65 A HA -0.006 4.316 4.320 0.002 0.000 0.252 65 A C 0.287 177.638 177.584 -0.388 0.000 1.802 65 A CA 0.197 51.784 52.037 -0.751 0.000 1.424 65 A CB -0.323 18.406 19.000 -0.451 0.000 1.005 65 A HN 0.311 nan 8.150 nan 0.000 0.631 66 K N 0.477 120.659 120.400 -0.363 0.000 2.440 66 K HA 0.167 4.488 4.320 0.002 0.000 0.206 66 K C 0.898 177.362 176.600 -0.226 0.000 1.025 66 K CA 0.492 56.582 56.287 -0.328 0.000 1.135 66 K CB 0.786 32.919 32.500 -0.611 0.000 0.856 66 K HN 0.537 nan 8.250 nan 0.000 0.502 67 G N 0.455 109.150 108.800 -0.175 0.000 2.671 67 G HA2 0.275 4.236 3.960 0.002 0.000 0.275 67 G HA3 0.275 4.236 3.960 0.002 0.000 0.275 67 G C 0.370 175.229 174.900 -0.068 0.000 1.368 67 G CA -0.308 44.740 45.100 -0.087 0.000 1.044 67 G HN -0.012 nan 8.290 nan 0.000 0.543 68 K N -0.889 119.487 120.400 -0.040 0.000 2.450 68 K HA 0.166 4.487 4.320 0.002 0.000 0.206 68 K C -0.069 176.500 176.600 -0.051 0.000 1.148 68 K CA 0.126 56.385 56.287 -0.048 0.000 1.014 68 K CB 0.604 33.075 32.500 -0.050 0.000 0.966 68 K HN 0.637 nan 8.250 nan 0.000 0.566 69 N N -0.602 118.075 118.700 -0.038 0.000 3.344 69 N HA 0.038 4.779 4.740 0.002 0.000 0.296 69 N C -1.055 174.424 175.510 -0.051 0.000 1.571 69 N CA -0.689 52.327 53.050 -0.057 0.000 0.844 69 N CB 0.400 38.843 38.487 -0.073 0.000 1.718 69 N HN -0.194 nan 8.380 nan 0.000 0.589 70 D N -2.587 117.754 120.400 -0.099 0.000 2.501 70 D HA 0.272 4.913 4.640 0.002 0.000 0.226 70 D C 0.936 177.054 176.300 -0.303 0.000 1.198 70 D CA 0.146 54.084 54.000 -0.104 0.000 0.830 70 D CB -0.387 40.377 40.800 -0.060 0.000 1.014 70 D HN 1.059 nan 8.370 nan 0.000 0.496 71 G N -0.309 108.115 108.800 -0.626 0.000 2.213 71 G HA2 -0.232 3.729 3.960 0.002 0.000 0.236 71 G HA3 -0.232 3.729 3.960 0.002 0.000 0.236 71 G C 0.318 174.904 174.900 -0.523 0.000 0.991 71 G CA 0.268 44.501 45.100 -1.445 0.000 0.629 71 G HN 0.461 nan 8.290 nan 0.000 0.517 72 T N 0.829 115.252 114.554 -0.219 0.000 2.794 72 T HA 0.616 4.967 4.350 0.002 0.000 0.280 72 T C -0.367 174.337 174.700 0.007 0.000 0.987 72 T CA -0.257 61.813 62.100 -0.050 0.000 0.993 72 T CB 2.543 71.362 68.868 -0.082 0.000 0.939 72 T HN 0.564 nan 8.240 nan 0.000 0.449 73 V N 4.449 124.428 119.914 0.108 0.000 2.525 73 V HA 0.349 4.470 4.120 0.002 0.000 0.299 73 V C 0.037 176.160 176.094 0.049 0.000 1.034 73 V CA -0.816 61.484 62.300 0.000 0.000 0.863 73 V CB 1.485 33.159 31.823 -0.247 0.000 0.999 73 V HN 1.031 nan 8.190 nan 0.000 0.423 74 Q N 3.379 123.170 119.800 -0.015 0.000 2.451 74 Q HA -0.265 4.077 4.340 0.002 0.000 0.305 74 Q C 1.273 177.269 176.000 -0.006 0.000 1.345 74 Q CA 0.926 56.726 55.803 -0.005 0.000 0.854 74 Q CB -1.390 27.359 28.738 0.019 0.000 1.162 74 Q HN 1.642 nan 8.270 nan 0.000 0.440 75 G N -0.409 108.376 108.800 -0.024 0.000 2.234 75 G HA2 -0.394 3.567 3.960 0.002 0.000 0.260 75 G HA3 -0.394 3.567 3.960 0.002 0.000 0.260 75 G C 0.155 175.011 174.900 -0.074 0.000 0.987 75 G CA 0.473 45.547 45.100 -0.043 0.000 0.625 75 G HN 0.353 nan 8.290 nan 0.000 0.532 76 R N 1.002 121.450 120.500 -0.087 0.000 2.254 76 R HA 0.565 4.906 4.340 0.002 0.000 0.318 76 R C 0.308 176.401 176.300 -0.346 0.000 1.031 76 R CA -0.452 55.501 56.100 -0.245 0.000 0.905 76 R CB 0.552 30.657 30.300 -0.326 0.000 1.050 76 R HN 0.209 nan 8.270 nan 0.000 0.456 77 K N 4.131 124.327 120.400 -0.340 0.000 2.285 77 K HA 0.082 4.403 4.320 0.002 0.000 0.286 77 K C -0.425 175.960 176.600 -0.358 0.000 1.072 77 K CA -0.132 56.004 56.287 -0.252 0.000 0.913 77 K CB 0.525 32.945 32.500 -0.132 0.000 1.067 77 K HN 0.645 nan 8.250 nan 0.000 0.479 78 Y N 4.170 124.429 120.300 -0.069 0.000 2.479 78 Y HA 0.121 4.672 4.550 0.002 0.000 0.283 78 Y C 0.194 176.252 175.900 0.264 0.000 1.109 78 Y CA -0.011 58.073 58.100 -0.026 0.000 1.239 78 Y CB 0.384 38.820 38.460 -0.040 0.000 1.108 78 Y HN 0.597 nan 8.280 nan 0.000 0.548 79 F N -3.667 116.403 119.950 0.200 0.000 2.877 79 F HA 0.713 5.241 4.527 0.001 0.000 0.319 79 F C -1.174 174.675 175.800 0.082 0.000 1.174 79 F CA -1.559 56.524 58.000 0.138 0.000 0.903 79 F CB 1.093 40.179 39.000 0.142 0.000 1.357 79 F HN -0.478 nan 8.300 nan 0.000 0.472 80 T N 1.342 116.043 114.554 0.246 0.000 2.848 80 T HA 0.672 5.023 4.350 0.002 0.000 0.285 80 T C -0.936 173.870 174.700 0.177 0.000 0.995 80 T CA -0.442 61.714 62.100 0.093 0.000 0.970 80 T CB 0.990 69.898 68.868 0.067 0.000 0.976 80 T HN 1.199 nan 8.240 nan 0.000 0.441 81 C N 0.729 120.087 119.300 0.096 0.000 3.314 81 C HA 0.696 5.157 4.460 0.002 0.000 0.344 81 C C -1.136 173.879 174.990 0.043 0.000 1.461 81 C CA -1.172 57.904 59.018 0.097 0.000 1.249 81 C CB 0.869 28.728 27.740 0.198 0.000 1.632 81 C HN 0.663 nan 8.230 nan 0.000 0.452 82 D N 1.495 121.904 120.400 0.014 0.000 2.399 82 D HA 0.334 4.975 4.640 0.002 0.000 0.241 82 D C 0.102 176.483 176.300 0.134 0.000 1.133 82 D CA 0.620 54.645 54.000 0.042 0.000 0.890 82 D CB 0.788 41.580 40.800 -0.015 0.000 1.201 82 D HN 0.728 nan 8.370 nan 0.000 0.432 83 E N -0.015 120.239 120.200 0.090 0.000 2.452 83 E HA 0.223 4.574 4.350 0.002 0.000 0.261 83 E C 1.160 177.813 176.600 0.087 0.000 0.987 83 E CA 0.961 57.398 56.400 0.062 0.000 0.926 83 E CB 0.183 29.897 29.700 0.023 0.000 0.934 83 E HN 0.605 nan 8.360 nan 0.000 0.452 84 G N 4.320 113.134 108.800 0.022 0.000 2.225 84 G HA2 -0.328 3.633 3.960 0.002 0.000 0.254 84 G HA3 -0.328 3.633 3.960 0.002 0.000 0.254 84 G C 0.949 175.766 174.900 -0.138 0.000 0.988 84 G CA 0.523 45.587 45.100 -0.061 0.000 0.625 84 G HN 0.709 nan 8.290 nan 0.000 0.527 85 H N 0.762 119.833 119.070 0.001 0.000 2.547 85 H HA 0.253 4.810 4.556 0.002 0.000 0.272 85 H C 1.977 177.337 175.328 0.053 0.000 0.971 85 H CA 0.855 56.914 56.048 0.019 0.000 1.245 85 H CB 0.432 30.215 29.762 0.034 0.000 1.440 85 H HN 0.490 nan 8.280 nan 0.000 0.540 86 G N 1.104 110.013 108.800 0.181 0.000 2.415 86 G HA2 0.458 4.419 3.960 0.002 0.000 0.269 86 G HA3 0.458 4.419 3.960 0.002 0.000 0.269 86 G C -0.710 174.247 174.900 0.096 0.000 1.209 86 G CA -0.254 44.987 45.100 0.235 0.000 0.835 86 G HN 0.203 nan 8.290 nan 0.000 0.534 87 I N 0.331 120.941 120.570 0.066 0.000 2.827 87 I HA 0.570 4.741 4.170 0.002 0.000 0.298 87 I C -1.493 174.565 176.117 -0.097 0.000 1.235 87 I CA -1.116 60.188 61.300 0.006 0.000 1.021 87 I CB 2.157 40.179 38.000 0.036 0.000 1.259 87 I HN 0.366 nan 8.210 nan 0.000 0.427 88 F N 6.563 126.575 119.950 0.104 0.000 2.444 88 F HA 0.670 5.198 4.527 0.002 0.000 0.342 88 F C -0.062 175.971 175.800 0.387 0.000 1.121 88 F CA -0.517 57.613 58.000 0.217 0.000 0.997 88 F CB 1.891 40.885 39.000 -0.010 0.000 1.130 88 F HN 0.187 nan 8.300 nan 0.000 0.454 89 V N 0.515 120.843 119.914 0.691 0.000 3.130 89 V HA 0.697 4.818 4.120 0.002 0.000 0.310 89 V C -0.474 175.854 176.094 0.391 0.000 1.158 89 V CA -1.369 61.260 62.300 0.548 0.000 1.029 89 V CB 1.820 33.801 31.823 0.263 0.000 1.057 89 V HN 0.549 nan 8.190 nan 0.000 0.436 90 R N 1.144 121.678 120.500 0.057 0.000 2.641 90 R HA 0.257 4.598 4.340 0.002 0.000 0.269 90 R C 1.105 177.376 176.300 -0.048 0.000 1.074 90 R CA 0.062 56.058 56.100 -0.173 0.000 1.133 90 R CB 0.350 30.501 30.300 -0.249 0.000 1.029 90 R HN 1.031 nan 8.270 nan 0.000 0.488 91 Q N 1.218 120.975 119.800 -0.073 0.000 2.226 91 Q HA -0.156 4.185 4.340 0.002 0.000 0.204 91 Q C 1.312 177.287 176.000 -0.041 0.000 0.975 91 Q CA 1.952 57.732 55.803 -0.037 0.000 0.866 91 Q CB 0.171 28.881 28.738 -0.046 0.000 0.915 91 Q HN 0.745 nan 8.270 nan 0.000 0.440 92 S N -0.470 115.196 115.700 -0.056 0.000 2.469 92 S HA -0.167 4.304 4.470 0.002 0.000 0.238 92 S C 1.458 176.039 174.600 -0.032 0.000 0.998 92 S CA 1.005 59.177 58.200 -0.047 0.000 0.957 92 S CB -0.110 63.057 63.200 -0.055 0.000 0.764 92 S HN 0.475 nan 8.310 nan 0.000 0.514 93 Q N 0.101 119.891 119.800 -0.017 0.000 2.403 93 Q HA 0.278 4.619 4.340 0.002 0.000 0.203 93 Q C -0.257 175.739 176.000 -0.006 0.000 0.932 93 Q CA 0.172 55.976 55.803 0.002 0.000 0.945 93 Q CB 0.140 28.901 28.738 0.039 0.000 1.045 93 Q HN 0.516 nan 8.270 nan 0.000 0.511 94 I N 1.649 122.205 120.570 -0.022 0.000 2.392 94 I HA 0.193 4.364 4.170 0.002 0.000 0.295 94 I C -0.163 175.906 176.117 -0.080 0.000 0.985 94 I CA -0.350 60.925 61.300 -0.041 0.000 1.221 94 I CB 1.521 39.504 38.000 -0.029 0.000 1.366 94 I HN 0.065 nan 8.210 nan 0.000 0.467 95 Q N 4.883 124.603 119.800 -0.133 0.000 2.322 95 Q HA 0.547 4.888 4.340 0.002 0.000 0.265 95 Q C -0.809 175.017 176.000 -0.289 0.000 0.985 95 Q CA -0.744 54.938 55.803 -0.201 0.000 0.849 95 Q CB 2.766 31.354 28.738 -0.250 0.000 1.274 95 Q HN 0.376 nan 8.270 nan 0.000 0.449 96 V N 2.898 122.679 119.914 -0.222 0.000 2.686 96 V HA 0.302 4.423 4.120 0.002 0.000 0.295 96 V C -0.011 175.920 176.094 -0.271 0.000 1.057 96 V CA -0.332 61.855 62.300 -0.188 0.000 1.012 96 V CB 0.139 31.923 31.823 -0.066 0.000 1.006 96 V HN 0.569 nan 8.190 nan 0.000 0.477 97 F N 0.000 119.947 119.950 -0.005 0.000 2.286 97 F HA 0.000 4.528 4.527 0.001 0.000 0.279 97 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 97 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574