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 2avy_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 I N 2.105 122.674 120.570 -0.001 0.000 2.624 3 I HA 0.068 4.238 4.170 0.000 0.000 0.307 3 I C 0.633 176.749 176.117 -0.002 0.000 1.191 3 I CA 0.678 61.977 61.300 -0.002 0.000 1.708 3 I CB -0.447 37.552 38.000 -0.001 0.000 1.521 3 I HN 0.159 nan 8.210 nan 0.000 0.805 4 K N 2.884 123.283 120.400 -0.002 0.000 2.653 4 K HA 0.044 4.364 4.320 0.000 0.000 0.274 4 K C 0.692 177.290 176.600 -0.003 0.000 0.974 4 K CA -0.016 56.269 56.287 -0.003 0.000 0.868 4 K CB 1.582 34.080 32.500 -0.003 0.000 1.408 4 K HN 0.303 nan 8.250 nan 0.000 0.397 5 S N 1.179 116.877 115.700 -0.003 0.000 2.444 5 S HA -0.249 4.221 4.470 0.000 0.000 0.244 5 S C 1.649 176.247 174.600 -0.004 0.000 1.025 5 S CA 2.055 60.253 58.200 -0.004 0.000 0.995 5 S CB -0.244 62.953 63.200 -0.004 0.000 0.781 5 S HN 0.613 nan 8.310 nan 0.000 0.496 6 A N 3.068 125.885 122.820 -0.004 0.000 2.019 6 A HA -0.112 4.208 4.320 0.000 0.000 0.219 6 A C 2.179 179.761 177.584 -0.004 0.000 1.164 6 A CA 1.564 53.598 52.037 -0.004 0.000 0.644 6 A CB -0.799 18.199 19.000 -0.004 0.000 0.805 6 A HN 0.901 nan 8.150 nan 0.000 0.449 7 K N 0.087 120.485 120.400 -0.003 0.000 2.286 7 K HA -0.204 4.116 4.320 0.000 0.000 0.203 7 K C 1.766 178.364 176.600 -0.003 0.000 1.045 7 K CA 1.808 58.094 56.287 -0.003 0.000 0.935 7 K CB -0.225 32.274 32.500 -0.002 0.000 0.737 7 K HN 0.508 nan 8.250 nan 0.000 0.460 8 K N 1.018 121.415 120.400 -0.004 0.000 2.242 8 K HA -0.028 4.292 4.320 0.000 0.000 0.200 8 K C 2.235 178.832 176.600 -0.006 0.000 1.050 8 K CA 0.164 56.449 56.287 -0.004 0.000 0.981 8 K CB 0.149 32.646 32.500 -0.005 0.000 0.795 8 K HN -0.000 nan 8.250 nan 0.000 0.477 9 R N 1.077 121.574 120.500 -0.006 0.000 2.120 9 R HA 0.002 4.343 4.340 0.000 0.000 0.234 9 R C 1.806 178.102 176.300 -0.007 0.000 1.123 9 R CA 1.636 57.732 56.100 -0.007 0.000 0.975 9 R CB -0.511 29.785 30.300 -0.008 0.000 0.866 9 R HN 0.284 nan 8.270 nan 0.000 0.446 10 A N 1.279 124.096 122.820 -0.005 0.000 1.845 10 A HA -0.111 4.209 4.320 0.000 0.000 0.215 10 A C 2.185 179.768 177.584 -0.002 0.000 1.195 10 A CA 1.732 53.767 52.037 -0.003 0.000 0.616 10 A CB -0.864 18.135 19.000 -0.002 0.000 0.832 10 A HN 0.487 nan 8.150 nan 0.000 0.443 11 I N -2.135 118.434 120.570 -0.002 0.000 2.264 11 I HA -0.303 3.867 4.170 0.000 0.000 0.248 11 I C 2.448 178.563 176.117 -0.003 0.000 1.111 11 I CA 2.216 63.516 61.300 -0.001 0.000 1.382 11 I CB -0.837 37.163 38.000 -0.001 0.000 1.060 11 I HN 0.495 nan 8.210 nan 0.000 0.418 12 Q N 1.148 120.945 119.800 -0.006 0.000 2.291 12 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 12 Q C 2.260 178.252 176.000 -0.012 0.000 0.976 12 Q CA 1.851 57.647 55.803 -0.011 0.000 0.875 12 Q CB 0.025 28.755 28.738 -0.013 0.000 0.927 12 Q HN 0.640 nan 8.270 nan 0.000 0.450 13 S N -0.464 115.231 115.700 -0.008 0.000 2.404 13 S HA -0.068 4.402 4.470 0.000 0.000 0.223 13 S C 1.715 176.316 174.600 0.002 0.000 1.040 13 S CA 0.351 58.547 58.200 -0.006 0.000 0.957 13 S CB -0.106 63.091 63.200 -0.005 0.000 0.826 13 S HN 0.345 nan 8.310 nan 0.000 0.491 14 E N 1.729 121.931 120.200 0.004 0.000 2.049 14 E HA -0.165 4.185 4.350 0.000 0.000 0.198 14 E C 2.011 178.622 176.600 0.018 0.000 1.007 14 E CA 1.095 57.502 56.400 0.011 0.000 0.809 14 E CB -0.251 29.455 29.700 0.009 0.000 0.749 14 E HN 0.280 nan 8.360 nan 0.000 0.450 15 K N 0.176 120.584 120.400 0.014 0.000 2.113 15 K HA -0.132 4.188 4.320 0.000 0.000 0.208 15 K C 2.008 178.632 176.600 0.040 0.000 1.047 15 K CA 1.128 57.429 56.287 0.024 0.000 0.928 15 K CB -0.613 31.892 32.500 0.009 0.000 0.716 15 K HN 0.162 nan 8.250 nan 0.000 0.446 16 A N 1.678 124.508 122.820 0.017 0.000 1.940 16 A HA -0.213 4.107 4.320 0.000 0.000 0.219 16 A C 2.256 179.891 177.584 0.084 0.000 1.176 16 A CA 1.566 53.616 52.037 0.022 0.000 0.631 16 A CB -0.404 18.593 19.000 -0.004 0.000 0.814 16 A HN 0.181 nan 8.150 nan 0.000 0.446 17 R N 0.328 120.862 120.500 0.057 0.000 2.075 17 R HA -0.129 4.212 4.340 0.000 0.000 0.230 17 R C 1.927 178.266 176.300 0.066 0.000 1.140 17 R CA 2.153 58.286 56.100 0.055 0.000 0.928 17 R CB -0.638 29.681 30.300 0.033 0.000 0.834 17 R HN 0.551 nan 8.270 nan 0.000 0.429 18 K N -0.551 119.885 120.400 0.060 0.000 2.173 18 K HA -0.219 4.102 4.320 0.000 0.000 0.207 18 K C 2.169 178.813 176.600 0.073 0.000 1.046 18 K CA 1.729 58.048 56.287 0.054 0.000 0.929 18 K CB -0.338 32.191 32.500 0.048 0.000 0.720 18 K HN 0.433 nan 8.250 nan 0.000 0.453 19 H N 0.813 119.886 119.070 0.005 0.000 2.320 19 H HA 0.049 4.605 4.556 0.000 0.000 0.309 19 H C 1.501 176.834 175.328 0.007 0.000 1.057 19 H CA 1.459 57.511 56.048 0.006 0.000 1.374 19 H CB 0.005 29.769 29.762 0.004 0.000 1.421 19 H HN 0.081 nan 8.280 nan 0.000 0.532 20 N N 0.956 119.828 118.700 0.287 0.000 2.061 20 N HA -0.161 4.579 4.740 0.000 0.000 0.193 20 N C 2.173 177.697 175.510 0.023 0.000 1.030 20 N CA 2.131 55.285 53.050 0.173 0.000 0.856 20 N CB -0.424 38.155 38.487 0.154 0.000 1.023 20 N HN 0.455 nan 8.380 nan 0.000 0.424 21 A N 0.347 123.181 122.820 0.024 0.000 1.859 21 A HA -0.212 4.108 4.320 0.000 0.000 0.217 21 A C 2.340 179.908 177.584 -0.026 0.000 1.198 21 A CA 2.206 54.245 52.037 0.004 0.000 0.629 21 A CB -1.133 17.873 19.000 0.011 0.000 0.830 21 A HN 0.287 nan 8.150 nan 0.000 0.446 22 S N -0.273 115.396 115.700 -0.051 0.000 2.359 22 S HA -0.215 4.255 4.470 0.000 0.000 0.223 22 S C 2.139 176.685 174.600 -0.090 0.000 1.039 22 S CA 1.531 59.689 58.200 -0.070 0.000 1.042 22 S CB -0.411 62.732 63.200 -0.095 0.000 0.915 22 S HN 0.552 nan 8.310 nan 0.000 0.439 23 R N 1.038 121.442 120.500 -0.160 0.000 2.081 23 R HA 0.009 4.349 4.340 0.000 0.000 0.235 23 R C 2.452 178.715 176.300 -0.061 0.000 1.131 23 R CA 0.987 57.001 56.100 -0.143 0.000 0.960 23 R CB -0.724 29.448 30.300 -0.214 0.000 0.856 23 R HN 0.427 nan 8.270 nan 0.000 0.436 24 R N 1.262 121.741 120.500 -0.036 0.000 2.097 24 R HA -0.163 4.178 4.340 0.000 0.000 0.236 24 R C 2.451 178.751 176.300 0.001 0.000 1.135 24 R CA 2.483 58.581 56.100 -0.003 0.000 0.934 24 R CB -0.237 30.069 30.300 0.010 0.000 0.846 24 R HN 0.346 nan 8.270 nan 0.000 0.431 25 S N 0.917 116.617 115.700 -0.001 0.000 2.359 25 S HA -0.245 4.225 4.470 0.000 0.000 0.224 25 S C 2.129 176.744 174.600 0.024 0.000 1.035 25 S CA 1.488 59.694 58.200 0.009 0.000 1.018 25 S CB -0.634 62.570 63.200 0.006 0.000 0.876 25 S HN 0.429 nan 8.310 nan 0.000 0.448 26 M N 1.113 120.726 119.600 0.021 0.000 2.144 26 M HA -0.128 4.353 4.480 0.000 0.000 0.260 26 M C 2.217 178.571 176.300 0.090 0.000 1.067 26 M CA 2.012 57.349 55.300 0.061 0.000 1.095 26 M CB -0.695 31.920 32.600 0.026 0.000 1.365 26 M HN 0.569 nan 8.290 nan 0.000 0.406 27 M N 0.169 119.782 119.600 0.022 0.000 2.067 27 M HA -0.244 4.236 4.480 0.000 0.000 0.260 27 M C 2.049 178.375 176.300 0.043 0.000 1.069 27 M CA 1.814 57.115 55.300 0.002 0.000 1.117 27 M CB -0.388 32.202 32.600 -0.017 0.000 1.334 27 M HN 0.269 nan 8.290 nan 0.000 0.407 28 R N -0.461 120.055 120.500 0.026 0.000 2.159 28 R HA -0.122 4.218 4.340 0.000 0.000 0.237 28 R C 1.931 178.255 176.300 0.040 0.000 1.131 28 R CA 1.847 57.949 56.100 0.003 0.000 0.982 28 R CB -0.818 29.478 30.300 -0.006 0.000 0.868 28 R HN 0.542 nan 8.270 nan 0.000 0.453 29 T N 0.984 115.591 114.554 0.089 0.000 2.622 29 T HA -0.163 4.188 4.350 0.000 0.000 0.266 29 T C 1.556 176.308 174.700 0.087 0.000 1.047 29 T CA 1.418 63.569 62.100 0.086 0.000 1.159 29 T CB -0.457 68.480 68.868 0.114 0.000 0.863 29 T HN 0.083 nan 8.240 nan 0.000 0.422 30 F N 1.271 121.199 119.950 -0.036 0.000 2.161 30 F HA 0.024 4.551 4.527 0.000 0.000 0.300 30 F C 2.253 178.023 175.800 -0.050 0.000 1.089 30 F CA 0.440 58.417 58.000 -0.039 0.000 1.282 30 F CB -0.801 38.169 39.000 -0.050 0.000 1.010 30 F HN 0.122 nan 8.300 nan 0.000 0.485 31 I N -0.328 120.305 120.570 0.106 0.000 2.264 31 I HA -0.331 3.840 4.170 0.000 0.000 0.248 31 I C 2.132 178.268 176.117 0.032 0.000 1.111 31 I CA 1.449 62.740 61.300 -0.015 0.000 1.382 31 I CB -0.537 37.373 38.000 -0.149 0.000 1.060 31 I HN 0.072 nan 8.210 nan 0.000 0.418 32 K N 1.056 121.490 120.400 0.057 0.000 2.097 32 K HA -0.137 4.184 4.320 0.000 0.000 0.205 32 K C 2.063 178.726 176.600 0.105 0.000 1.050 32 K CA 1.124 57.496 56.287 0.143 0.000 0.938 32 K CB -0.095 32.473 32.500 0.115 0.000 0.718 32 K HN 0.199 nan 8.250 nan 0.000 0.442 33 K N 0.394 120.803 120.400 0.014 0.000 2.211 33 K HA -0.119 4.201 4.320 0.000 0.000 0.204 33 K C 1.827 178.427 176.600 -0.001 0.000 1.047 33 K CA 1.231 57.497 56.287 -0.035 0.000 0.935 33 K CB 0.039 32.472 32.500 -0.111 0.000 0.728 33 K HN -0.002 nan 8.250 nan 0.000 0.452 34 V N 0.003 119.945 119.914 0.047 0.000 2.488 34 V HA -0.206 3.914 4.120 0.000 0.000 0.246 34 V C 1.991 178.141 176.094 0.094 0.000 1.046 34 V CA 1.275 63.620 62.300 0.075 0.000 1.053 34 V CB -0.697 31.179 31.823 0.089 0.000 0.679 34 V HN 0.259 nan 8.190 nan 0.000 0.458 35 Y N 2.280 122.576 120.300 -0.007 0.000 2.133 35 Y HA -0.110 4.440 4.550 0.000 0.000 0.287 35 Y C 2.432 178.329 175.900 -0.005 0.000 1.134 35 Y CA 1.463 59.560 58.100 -0.006 0.000 1.133 35 Y CB -0.828 37.620 38.460 -0.019 0.000 0.987 35 Y HN 0.106 nan 8.280 nan 0.000 0.502 36 A N 1.019 123.608 122.820 -0.385 0.000 1.902 36 A HA -0.067 4.253 4.320 0.000 0.000 0.217 36 A C 2.465 179.895 177.584 -0.257 0.000 1.181 36 A CA 2.026 53.790 52.037 -0.454 0.000 0.623 36 A CB -1.542 17.323 19.000 -0.225 0.000 0.818 36 A HN 0.675 nan 8.150 nan 0.000 0.443 37 A N -0.045 122.694 122.820 -0.136 0.000 1.902 37 A HA -0.070 4.250 4.320 0.000 0.000 0.217 37 A C 2.034 179.575 177.584 -0.072 0.000 1.181 37 A CA 1.544 53.534 52.037 -0.079 0.000 0.623 37 A CB -0.490 18.492 19.000 -0.031 0.000 0.818 37 A HN 0.402 nan 8.150 nan 0.000 0.443 38 I N -0.038 120.494 120.570 -0.063 0.000 2.163 38 I HA -0.236 3.934 4.170 0.000 0.000 0.243 38 I C 2.399 178.477 176.117 -0.064 0.000 1.085 38 I CA 2.015 63.295 61.300 -0.033 0.000 1.347 38 I CB -1.215 36.796 38.000 0.018 0.000 1.044 38 I HN 0.552 nan 8.210 nan 0.000 0.408 39 E N 0.471 120.587 120.200 -0.140 0.000 2.268 39 E HA -0.080 4.271 4.350 0.000 0.000 0.195 39 E C 1.475 178.015 176.600 -0.099 0.000 0.995 39 E CA 0.722 57.043 56.400 -0.132 0.000 0.836 39 E CB 0.105 29.665 29.700 -0.233 0.000 0.763 39 E HN 0.415 nan 8.360 nan 0.000 0.491 40 A N 0.329 123.088 122.820 -0.101 0.000 2.640 40 A HA 0.352 4.672 4.320 0.000 0.000 0.282 40 A C 1.070 178.626 177.584 -0.048 0.000 1.357 40 A CA 0.312 52.306 52.037 -0.072 0.000 0.946 40 A CB -0.532 18.422 19.000 -0.078 0.000 1.065 40 A HN 0.252 nan 8.150 nan 0.000 0.541 41 G N 0.726 109.502 108.800 -0.039 0.000 2.410 41 G HA2 -0.257 3.703 3.960 0.000 0.000 0.286 41 G HA3 -0.257 3.703 3.960 0.000 0.000 0.286 41 G C -0.011 174.876 174.900 -0.022 0.000 0.884 41 G CA 0.799 45.884 45.100 -0.025 0.000 1.130 41 G HN 0.554 nan 8.290 nan 0.000 0.492 42 D N 0.493 120.879 120.400 -0.023 0.000 2.485 42 D HA 0.162 4.802 4.640 0.000 0.000 0.256 42 D C 1.821 178.116 176.300 -0.009 0.000 1.141 42 D CA -0.390 53.599 54.000 -0.018 0.000 0.942 42 D CB 0.039 40.825 40.800 -0.023 0.000 1.003 42 D HN 0.546 nan 8.370 nan 0.000 0.507 43 K N 1.382 121.778 120.400 -0.007 0.000 2.144 43 K HA -0.257 4.063 4.320 0.000 0.000 0.209 43 K C 1.486 178.087 176.600 0.001 0.000 1.047 43 K CA 1.590 57.875 56.287 -0.004 0.000 0.927 43 K CB -0.211 32.285 32.500 -0.006 0.000 0.716 43 K HN 0.176 nan 8.250 nan 0.000 0.454 44 A N 1.755 124.575 122.820 -0.000 0.000 1.855 44 A HA 0.063 4.383 4.320 0.000 0.000 0.215 44 A C 2.574 180.165 177.584 0.011 0.000 1.191 44 A CA 1.701 53.740 52.037 0.004 0.000 0.613 44 A CB -0.893 18.107 19.000 -0.000 0.000 0.829 44 A HN 0.513 nan 8.150 nan 0.000 0.442 45 A N -0.010 122.813 122.820 0.005 0.000 1.908 45 A HA 0.125 4.446 4.320 0.000 0.000 0.218 45 A C 2.492 180.094 177.584 0.029 0.000 1.181 45 A CA 2.303 54.344 52.037 0.007 0.000 0.627 45 A CB -1.172 17.820 19.000 -0.012 0.000 0.818 45 A HN 1.079 nan 8.150 nan 0.000 0.445 46 A N -0.807 122.032 122.820 0.032 0.000 1.848 46 A HA -0.273 4.047 4.320 0.000 0.000 0.217 46 A C 2.122 179.769 177.584 0.105 0.000 1.220 46 A CA 1.941 54.016 52.037 0.063 0.000 0.645 46 A CB -0.850 18.177 19.000 0.045 0.000 0.842 46 A HN 0.515 nan 8.150 nan 0.000 0.451 47 Q N -0.467 119.375 119.800 0.069 0.000 2.062 47 Q HA -0.277 4.064 4.340 0.000 0.000 0.209 47 Q C 2.115 178.188 176.000 0.122 0.000 0.996 47 Q CA 2.285 58.132 55.803 0.073 0.000 0.859 47 Q CB -0.576 28.171 28.738 0.014 0.000 0.920 47 Q HN 0.729 nan 8.270 nan 0.000 0.415 48 K N 0.917 121.366 120.400 0.082 0.000 2.089 48 K HA -0.172 4.148 4.320 0.000 0.000 0.210 48 K C 1.803 178.470 176.600 0.111 0.000 1.048 48 K CA 1.913 58.248 56.287 0.080 0.000 0.926 48 K CB -0.554 31.973 32.500 0.045 0.000 0.714 48 K HN 0.171 nan 8.250 nan 0.000 0.448 49 A N -0.467 122.422 122.820 0.114 0.000 1.930 49 A HA 0.029 4.349 4.320 0.000 0.000 0.215 49 A C 2.122 179.809 177.584 0.172 0.000 1.176 49 A CA 1.022 53.130 52.037 0.119 0.000 0.632 49 A CB -0.794 18.251 19.000 0.076 0.000 0.819 49 A HN 0.441 nan 8.150 nan 0.000 0.445 50 F N 2.943 122.927 119.950 0.058 0.000 2.026 50 F HA -0.282 4.245 4.527 0.000 0.000 0.296 50 F C 1.953 177.790 175.800 0.062 0.000 1.133 50 F CA 2.414 60.449 58.000 0.058 0.000 1.188 50 F CB -0.491 38.535 39.000 0.042 0.000 0.968 50 F HN 0.454 nan 8.300 nan 0.000 0.476 51 N N -0.029 118.930 118.700 0.431 0.000 2.609 51 N HA -0.160 4.580 4.740 0.000 0.000 0.190 51 N C 1.381 176.981 175.510 0.149 0.000 1.157 51 N CA 1.097 54.311 53.050 0.274 0.000 0.918 51 N CB -0.836 37.781 38.487 0.216 0.000 0.978 51 N HN 0.646 nan 8.380 nan 0.000 0.448 52 E N 0.081 120.379 120.200 0.162 0.000 2.318 52 E HA -0.054 4.296 4.350 0.000 0.000 0.193 52 E C 1.282 178.017 176.600 0.227 0.000 0.998 52 E CA 0.818 57.345 56.400 0.211 0.000 0.859 52 E CB 0.109 29.952 29.700 0.239 0.000 0.812 52 E HN 0.617 nan 8.360 nan 0.000 0.492 53 M N -1.626 118.036 119.600 0.104 0.000 2.393 53 M HA 0.187 4.667 4.480 0.000 0.000 0.270 53 M C 1.893 178.097 176.300 -0.159 0.000 1.127 53 M CA 0.284 55.558 55.300 -0.043 0.000 1.104 53 M CB 0.111 32.742 32.600 0.052 0.000 1.523 53 M HN -0.185 nan 8.290 nan 0.000 0.546 54 Q N 2.178 121.868 119.800 -0.183 0.000 2.077 54 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 54 Q C -0.733 175.207 176.000 -0.100 0.000 0.989 54 Q CA 2.265 57.951 55.803 -0.194 0.000 0.853 54 Q CB -1.129 27.542 28.738 -0.112 0.000 0.907 54 Q HN 0.408 nan 8.270 nan 0.000 0.418 55 P HA -0.066 nan 4.420 nan 0.000 0.239 55 P C 0.728 177.960 177.300 -0.113 0.000 1.184 55 P CA 1.008 64.069 63.100 -0.065 0.000 0.760 55 P CB 0.021 31.698 31.700 -0.038 0.000 0.884 56 I N -1.615 118.856 120.570 -0.166 0.000 3.443 56 I HA -0.024 4.147 4.170 0.000 0.000 0.277 56 I C 2.137 178.161 176.117 -0.155 0.000 1.169 56 I CA 0.288 61.461 61.300 -0.211 0.000 1.419 56 I CB -0.536 37.229 38.000 -0.392 0.000 1.331 56 I HN -0.340 nan 8.210 nan 0.000 0.458 57 V N 1.693 121.524 119.914 -0.137 0.000 2.944 57 V HA -0.246 3.875 4.120 0.000 0.000 0.265 57 V C 1.540 177.584 176.094 -0.082 0.000 1.125 57 V CA 1.731 63.985 62.300 -0.077 0.000 1.145 57 V CB -0.905 30.896 31.823 -0.037 0.000 0.725 57 V HN 0.429 nan 8.190 nan 0.000 0.510 58 D N -0.679 119.663 120.400 -0.096 0.000 2.324 58 D HA -0.001 4.639 4.640 0.000 0.000 0.212 58 D C 2.110 178.344 176.300 -0.109 0.000 0.984 58 D CA 0.363 54.301 54.000 -0.103 0.000 0.885 58 D CB 0.048 40.802 40.800 -0.077 0.000 0.996 58 D HN 0.376 nan 8.370 nan 0.000 0.505 59 R N 1.475 121.922 120.500 -0.088 0.000 2.171 59 R HA -0.204 4.136 4.340 0.000 0.000 0.226 59 R C 2.312 178.579 176.300 -0.055 0.000 1.113 59 R CA 2.254 58.315 56.100 -0.066 0.000 0.887 59 R CB -0.188 30.073 30.300 -0.065 0.000 0.830 59 R HN 0.023 nan 8.270 nan 0.000 0.432 60 Q N 0.346 120.120 119.800 -0.043 0.000 2.181 60 Q HA -0.122 4.218 4.340 0.000 0.000 0.205 60 Q C 1.730 177.705 176.000 -0.042 0.000 0.980 60 Q CA 1.848 57.654 55.803 0.005 0.000 0.862 60 Q CB -0.671 28.077 28.738 0.017 0.000 0.905 60 Q HN 0.505 nan 8.270 nan 0.000 0.429 61 A N 0.743 123.459 122.820 -0.174 0.000 2.225 61 A HA 0.246 4.567 4.320 0.000 0.000 0.215 61 A C 1.957 178.973 177.584 -0.947 0.000 1.164 61 A CA 1.350 53.119 52.037 -0.447 0.000 0.710 61 A CB -0.361 18.471 19.000 -0.279 0.000 0.780 61 A HN 0.542 nan 8.150 nan 0.000 0.473 62 A N -1.587 120.986 122.820 -0.413 0.000 2.469 62 A HA 0.496 4.816 4.320 0.000 0.000 0.245 62 A C 0.540 178.253 177.584 0.215 0.000 1.221 62 A CA -0.012 51.923 52.037 -0.169 0.000 0.946 62 A CB 0.305 19.261 19.000 -0.074 0.000 1.049 62 A HN 0.210 nan 8.150 nan 0.000 0.529 63 K N -0.237 120.385 120.400 0.369 0.000 2.745 63 K HA 0.446 4.766 4.320 0.000 0.000 0.293 63 K C -0.027 176.707 176.600 0.222 0.000 1.271 63 K CA 0.335 56.791 56.287 0.282 0.000 1.060 63 K CB 0.778 33.350 32.500 0.119 0.000 1.394 63 K HN 0.967 nan 8.250 nan 0.000 0.537 64 G N 1.906 110.804 108.800 0.164 0.000 2.782 64 G HA2 -0.258 3.703 3.960 0.000 0.000 0.228 64 G HA3 -0.258 3.703 3.960 0.000 0.000 0.228 64 G C 0.071 175.086 174.900 0.191 0.000 1.372 64 G CA -0.437 44.718 45.100 0.092 0.000 0.862 64 G HN 0.605 nan 8.290 nan 0.000 0.547 65 L N -2.144 119.147 121.223 0.113 0.000 6.780 65 L HA -0.297 4.043 4.340 0.000 0.000 0.053 65 L C 1.395 178.341 176.870 0.128 0.000 1.778 65 L CA 1.464 56.367 54.840 0.104 0.000 1.657 65 L CB -1.329 40.786 42.059 0.094 0.000 2.738 65 L HN 0.999 nan 8.230 nan 0.000 1.065 66 I N 0.516 121.148 120.570 0.104 0.000 2.892 66 I HA 0.166 4.336 4.170 0.000 0.000 0.287 66 I C 0.469 176.670 176.117 0.139 0.000 1.205 66 I CA 1.074 62.426 61.300 0.087 0.000 1.409 66 I CB 0.169 38.197 38.000 0.046 0.000 1.367 66 I HN 0.301 nan 8.210 nan 0.000 0.597 67 H N 2.460 121.513 119.070 -0.027 0.000 2.887 67 H HA 0.265 4.822 4.556 0.000 0.000 0.290 67 H C -0.150 175.150 175.328 -0.045 0.000 1.429 67 H CA -0.828 55.202 56.048 -0.031 0.000 1.137 67 H CB 1.357 31.108 29.762 -0.019 0.000 1.824 67 H HN 0.367 nan 8.280 nan 0.000 0.520 68 K N -0.274 120.181 120.400 0.091 0.000 1.682 68 K HA -0.231 4.089 4.320 0.000 0.000 0.585 68 K C 0.811 177.388 176.600 -0.039 0.000 1.828 68 K CA 1.393 57.702 56.287 0.038 0.000 0.967 68 K CB -1.002 31.528 32.500 0.049 0.000 1.624 68 K HN 0.803 nan 8.250 nan 0.000 0.656 69 N N 1.115 119.795 118.700 -0.033 0.000 2.334 69 N HA -0.200 4.540 4.740 0.000 0.000 0.187 69 N C 1.248 176.697 175.510 -0.102 0.000 1.016 69 N CA 1.862 54.879 53.050 -0.054 0.000 0.879 69 N CB -0.337 38.131 38.487 -0.032 0.000 0.965 69 N HN 0.588 nan 8.380 nan 0.000 0.438 70 K N 0.712 121.036 120.400 -0.127 0.000 2.360 70 K HA 0.022 4.342 4.320 0.000 0.000 0.201 70 K C 1.764 178.083 176.600 -0.468 0.000 1.046 70 K CA 1.257 57.408 56.287 -0.228 0.000 0.940 70 K CB -0.011 32.384 32.500 -0.176 0.000 0.748 70 K HN 0.048 nan 8.250 nan 0.000 0.465 71 A N 1.192 123.813 122.820 -0.332 0.000 2.030 71 A HA 0.268 4.588 4.320 0.000 0.000 0.215 71 A C 2.357 179.831 177.584 -0.183 0.000 1.164 71 A CA 0.784 52.624 52.037 -0.328 0.000 0.697 71 A CB -0.343 18.552 19.000 -0.175 0.000 0.827 71 A HN 0.435 nan 8.150 nan 0.000 0.457 72 A N 1.558 124.303 122.820 -0.125 0.000 1.858 72 A HA -0.183 4.138 4.320 0.000 0.000 0.216 72 A C 2.222 179.805 177.584 -0.002 0.000 1.190 72 A CA 1.667 53.681 52.037 -0.039 0.000 0.617 72 A CB -0.574 18.410 19.000 -0.027 0.000 0.827 72 A HN 0.668 nan 8.150 nan 0.000 0.443 73 R N -0.841 119.637 120.500 -0.037 0.000 2.083 73 R HA -0.200 4.140 4.340 0.000 0.000 0.237 73 R C 1.954 178.327 176.300 0.123 0.000 1.137 73 R CA 1.810 57.927 56.100 0.029 0.000 0.951 73 R CB -1.181 29.124 30.300 0.007 0.000 0.851 73 R HN 0.729 nan 8.270 nan 0.000 0.434 74 H N 0.654 119.725 119.070 0.000 0.000 2.431 74 H HA -0.122 4.434 4.556 0.000 0.000 0.297 74 H C 1.662 176.983 175.328 -0.012 0.000 1.115 74 H CA 1.610 57.641 56.048 -0.027 0.000 1.277 74 H CB 0.093 29.805 29.762 -0.083 0.000 1.372 74 H HN 0.371 nan 8.280 nan 0.000 0.516 75 K N -0.002 120.502 120.400 0.172 0.000 2.141 75 K HA 0.115 4.436 4.320 0.000 0.000 0.202 75 K C 2.508 179.333 176.600 0.374 0.000 1.045 75 K CA 0.555 57.045 56.287 0.339 0.000 0.971 75 K CB 0.202 32.895 32.500 0.322 0.000 0.795 75 K HN 0.103 nan 8.250 nan 0.000 0.459 76 A N 3.086 126.027 122.820 0.202 0.000 1.828 76 A HA -0.259 4.062 4.320 0.000 0.000 0.215 76 A C 1.943 179.605 177.584 0.130 0.000 1.203 76 A CA 2.303 54.421 52.037 0.136 0.000 0.614 76 A CB -1.150 17.900 19.000 0.083 0.000 0.844 76 A HN 0.515 nan 8.150 nan 0.000 0.445 77 N N 0.158 118.931 118.700 0.121 0.000 2.258 77 N HA -0.143 4.597 4.740 0.000 0.000 0.187 77 N C 1.351 176.938 175.510 0.128 0.000 1.012 77 N CA 1.968 55.081 53.050 0.106 0.000 0.870 77 N CB -0.596 37.950 38.487 0.098 0.000 0.977 77 N HN 0.501 nan 8.380 nan 0.000 0.434 78 L N -0.657 120.680 121.223 0.190 0.000 2.162 78 L HA 0.030 4.370 4.340 0.000 0.000 0.205 78 L C 1.651 178.638 176.870 0.195 0.000 1.086 78 L CA 1.042 56.021 54.840 0.232 0.000 0.778 78 L CB -0.405 41.864 42.059 0.350 0.000 0.928 78 L HN 0.256 nan 8.230 nan 0.000 0.446 79 T N -0.272 114.384 114.554 0.169 0.000 3.007 79 T HA -0.086 4.264 4.350 0.000 0.000 0.270 79 T C 1.758 176.462 174.700 0.006 0.000 1.107 79 T CA 0.967 63.068 62.100 0.000 0.000 1.118 79 T CB -0.021 68.824 68.868 -0.039 0.000 0.889 79 T HN 0.417 nan 8.240 nan 0.000 0.506 80 A N 1.297 124.144 122.820 0.045 0.000 1.935 80 A HA -0.015 4.305 4.320 0.000 0.000 0.214 80 A C 2.291 179.893 177.584 0.031 0.000 1.178 80 A CA 0.650 52.706 52.037 0.032 0.000 0.640 80 A CB -0.276 18.749 19.000 0.042 0.000 0.825 80 A HN 0.457 nan 8.150 nan 0.000 0.447 81 Q N -0.204 119.625 119.800 0.048 0.000 2.172 81 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 81 Q C 2.094 178.111 176.000 0.028 0.000 0.964 81 Q CA 1.595 57.425 55.803 0.045 0.000 0.855 81 Q CB -0.436 28.344 28.738 0.069 0.000 0.918 81 Q HN 0.949 nan 8.270 nan 0.000 0.444 82 I N -2.051 118.530 120.570 0.018 0.000 2.406 82 I HA -0.110 4.060 4.170 0.000 0.000 0.249 82 I C 1.744 177.850 176.117 -0.018 0.000 1.122 82 I CA 1.146 62.442 61.300 -0.006 0.000 1.431 82 I CB -0.307 37.672 38.000 -0.036 0.000 1.087 82 I HN 0.002 nan 8.210 nan 0.000 0.424 83 N N 1.595 120.282 118.700 -0.021 0.000 2.457 83 N HA -0.028 4.712 4.740 0.000 0.000 0.180 83 N C 0.372 175.877 175.510 -0.009 0.000 1.050 83 N CA 0.739 53.777 53.050 -0.021 0.000 0.906 83 N CB 0.128 38.602 38.487 -0.022 0.000 0.968 83 N HN 0.525 nan 8.380 nan 0.000 0.445 84 K N 0.815 121.215 120.400 -0.000 0.000 3.010 84 K HA 0.230 4.551 4.320 0.000 0.000 0.211 84 K C 0.375 176.978 176.600 0.005 0.000 1.146 84 K CA 0.007 56.297 56.287 0.004 0.000 1.070 84 K CB 0.736 33.242 32.500 0.010 0.000 0.908 84 K HN 0.071 nan 8.250 nan 0.000 0.463 85 L N -2.945 118.278 121.223 0.001 0.000 4.831 85 L HA 0.327 4.668 4.340 0.000 0.000 0.493 85 L C -1.108 175.759 176.870 -0.004 0.000 0.843 85 L CA -0.020 54.820 54.840 0.001 0.000 2.008 85 L CB 0.655 42.717 42.059 0.005 0.000 2.083 85 L HN 0.106 nan 8.230 nan 0.000 0.609 86 A N 0.000 122.816 122.820 -0.007 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 86 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486