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 2vhp_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 -0.002 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 2.522 123.091 120.570 -0.002 0.000 2.501 3 I HA 0.110 4.280 4.170 0.000 0.000 0.305 3 I C 0.171 176.287 176.117 -0.002 0.000 1.197 3 I CA 0.683 61.982 61.300 -0.002 0.000 1.793 3 I CB -1.191 36.809 38.000 -0.001 0.000 1.521 3 I HN 0.574 nan 8.210 nan 0.000 0.843 4 K N 3.284 123.683 120.400 -0.002 0.000 1.322 4 K HA -0.093 4.227 4.320 0.000 0.000 1.010 4 K C 0.394 176.993 176.600 -0.003 0.000 0.632 4 K CA -0.001 56.285 56.287 -0.003 0.000 0.803 4 K CB -0.847 31.651 32.500 -0.003 0.000 3.370 4 K HN 0.364 nan 8.250 nan 0.000 0.172 5 S N 0.753 116.451 115.700 -0.003 0.000 2.461 5 S HA -0.208 4.262 4.470 0.000 0.000 0.246 5 S C 1.546 176.143 174.600 -0.004 0.000 1.007 5 S CA 1.367 59.565 58.200 -0.003 0.000 0.976 5 S CB -0.144 63.054 63.200 -0.003 0.000 0.763 5 S HN 0.649 nan 8.310 nan 0.000 0.508 6 A N 1.750 124.567 122.820 -0.004 0.000 2.207 6 A HA -0.062 4.258 4.320 0.000 0.000 0.205 6 A C 1.545 179.126 177.584 -0.005 0.000 1.310 6 A CA 0.441 52.475 52.037 -0.005 0.000 0.926 6 A CB -0.522 18.475 19.000 -0.005 0.000 0.778 6 A HN 0.567 nan 8.150 nan 0.000 0.497 7 K N 0.343 120.741 120.400 -0.004 0.000 2.596 7 K HA 0.090 4.410 4.320 0.000 0.000 0.211 7 K C 0.922 177.519 176.600 -0.005 0.000 1.046 7 K CA 0.227 56.512 56.287 -0.004 0.000 1.202 7 K CB -0.143 32.355 32.500 -0.003 0.000 0.925 7 K HN 0.333 nan 8.250 nan 0.000 0.486 8 K N 1.645 122.041 120.400 -0.005 0.000 2.160 8 K HA -0.143 4.177 4.320 0.000 0.000 0.206 8 K C 1.508 178.105 176.600 -0.006 0.000 1.047 8 K CA 1.357 57.640 56.287 -0.006 0.000 0.930 8 K CB 0.059 32.555 32.500 -0.007 0.000 0.720 8 K HN 0.121 nan 8.250 nan 0.000 0.450 9 R N 0.394 120.890 120.500 -0.007 0.000 2.303 9 R HA -0.040 4.300 4.340 0.000 0.000 0.225 9 R C 1.865 178.162 176.300 -0.005 0.000 1.114 9 R CA 0.812 56.908 56.100 -0.007 0.000 1.007 9 R CB -0.583 29.713 30.300 -0.008 0.000 0.861 9 R HN 0.358 nan 8.270 nan 0.000 0.471 10 A N 1.460 124.278 122.820 -0.004 0.000 1.870 10 A HA -0.291 4.029 4.320 0.000 0.000 0.219 10 A C 1.915 179.498 177.584 -0.001 0.000 1.286 10 A CA 2.466 54.501 52.037 -0.002 0.000 0.682 10 A CB -0.758 18.241 19.000 -0.002 0.000 0.844 10 A HN 0.394 nan 8.150 nan 0.000 0.460 11 I N -2.659 117.910 120.570 -0.002 0.000 3.226 11 I HA 0.096 4.266 4.170 0.000 0.000 0.277 11 I C 2.105 178.221 176.117 -0.001 0.000 1.243 11 I CA 1.759 63.059 61.300 -0.000 0.000 1.459 11 I CB -0.593 37.406 38.000 -0.001 0.000 1.093 11 I HN 0.475 nan 8.210 nan 0.000 0.453 12 Q N 0.713 120.510 119.800 -0.005 0.000 2.172 12 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 12 Q C 2.281 178.277 176.000 -0.006 0.000 0.964 12 Q CA 1.433 57.231 55.803 -0.008 0.000 0.855 12 Q CB 0.026 28.757 28.738 -0.012 0.000 0.918 12 Q HN 0.607 nan 8.270 nan 0.000 0.444 13 S N -0.032 115.666 115.700 -0.004 0.000 2.335 13 S HA -0.159 4.311 4.470 0.000 0.000 0.216 13 S C 1.728 176.331 174.600 0.005 0.000 1.032 13 S CA 1.067 59.266 58.200 -0.001 0.000 1.000 13 S CB -0.248 62.951 63.200 -0.001 0.000 0.928 13 S HN 0.382 nan 8.310 nan 0.000 0.434 14 E N 1.094 121.298 120.200 0.006 0.000 2.097 14 E HA -0.165 4.185 4.350 0.000 0.000 0.196 14 E C 2.131 178.743 176.600 0.018 0.000 1.000 14 E CA 1.087 57.493 56.400 0.011 0.000 0.804 14 E CB -0.220 29.485 29.700 0.008 0.000 0.740 14 E HN 0.304 nan 8.360 nan 0.000 0.454 15 K N 0.449 120.859 120.400 0.017 0.000 2.009 15 K HA -0.128 4.192 4.320 0.000 0.000 0.210 15 K C 2.115 178.741 176.600 0.043 0.000 1.049 15 K CA 1.240 57.542 56.287 0.026 0.000 0.929 15 K CB -1.024 31.483 32.500 0.011 0.000 0.714 15 K HN 0.137 nan 8.250 nan 0.000 0.440 16 A N 2.263 125.096 122.820 0.023 0.000 1.852 16 A HA -0.263 4.057 4.320 0.000 0.000 0.217 16 A C 2.310 179.929 177.584 0.058 0.000 1.215 16 A CA 2.232 54.286 52.037 0.029 0.000 0.641 16 A CB -0.704 18.299 19.000 0.004 0.000 0.838 16 A HN 0.243 nan 8.150 nan 0.000 0.450 17 R N 0.097 120.618 120.500 0.035 0.000 2.159 17 R HA -0.236 4.104 4.340 0.000 0.000 0.252 17 R C 2.154 178.478 176.300 0.040 0.000 1.144 17 R CA 2.503 58.622 56.100 0.031 0.000 0.961 17 R CB -0.551 29.759 30.300 0.018 0.000 0.877 17 R HN 0.642 nan 8.270 nan 0.000 0.444 18 K N -1.136 119.292 120.400 0.046 0.000 2.148 18 K HA -0.155 4.165 4.320 0.000 0.000 0.204 18 K C 2.254 178.881 176.600 0.046 0.000 1.050 18 K CA 1.175 57.484 56.287 0.038 0.000 0.942 18 K CB -0.187 32.335 32.500 0.036 0.000 0.724 18 K HN 0.326 nan 8.250 nan 0.000 0.446 19 H N 0.757 119.823 119.070 -0.006 0.000 2.266 19 H HA -0.006 4.550 4.556 0.000 0.000 0.308 19 H C 1.490 176.812 175.328 -0.009 0.000 1.057 19 H CA 1.946 57.990 56.048 -0.008 0.000 1.330 19 H CB -0.196 29.560 29.762 -0.009 0.000 1.400 19 H HN 0.237 nan 8.280 nan 0.000 0.503 20 N N 0.420 119.245 118.700 0.210 0.000 2.106 20 N HA -0.304 4.436 4.740 0.000 0.000 0.200 20 N C 2.100 177.619 175.510 0.014 0.000 1.014 20 N CA 1.923 55.040 53.050 0.113 0.000 0.891 20 N CB -0.294 38.239 38.487 0.076 0.000 1.069 20 N HN 0.412 nan 8.380 nan 0.000 0.490 21 A N 0.805 123.628 122.820 0.006 0.000 1.870 21 A HA -0.296 4.024 4.320 0.000 0.000 0.219 21 A C 2.341 179.899 177.584 -0.042 0.000 1.224 21 A CA 2.580 54.609 52.037 -0.014 0.000 0.650 21 A CB -1.219 17.776 19.000 -0.008 0.000 0.836 21 A HN 0.369 nan 8.150 nan 0.000 0.454 22 S N -0.313 115.338 115.700 -0.082 0.000 2.374 22 S HA -0.228 4.242 4.470 0.000 0.000 0.227 22 S C 2.074 176.611 174.600 -0.106 0.000 1.037 22 S CA 1.555 59.691 58.200 -0.107 0.000 1.024 22 S CB -0.429 62.666 63.200 -0.175 0.000 0.861 22 S HN 0.575 nan 8.310 nan 0.000 0.456 23 R N 1.370 121.790 120.500 -0.132 0.000 2.070 23 R HA 0.080 4.420 4.340 0.000 0.000 0.232 23 R C 2.334 178.603 176.300 -0.052 0.000 1.138 23 R CA 1.098 57.143 56.100 -0.091 0.000 0.936 23 R CB -1.092 29.175 30.300 -0.055 0.000 0.839 23 R HN 0.402 nan 8.270 nan 0.000 0.429 24 R N 0.973 121.452 120.500 -0.034 0.000 2.148 24 R HA -0.176 4.164 4.340 0.000 0.000 0.230 24 R C 2.329 178.619 176.300 -0.017 0.000 1.120 24 R CA 2.724 58.810 56.100 -0.024 0.000 0.902 24 R CB -0.501 29.791 30.300 -0.013 0.000 0.839 24 R HN 0.442 nan 8.270 nan 0.000 0.431 25 S N 0.562 116.256 115.700 -0.010 0.000 2.440 25 S HA -0.234 4.236 4.470 0.000 0.000 0.240 25 S C 1.938 176.551 174.600 0.023 0.000 1.014 25 S CA 1.406 59.609 58.200 0.005 0.000 0.980 25 S CB -0.387 62.815 63.200 0.002 0.000 0.775 25 S HN 0.323 nan 8.310 nan 0.000 0.499 26 M N 2.469 122.077 119.600 0.014 0.000 2.139 26 M HA -0.067 4.413 4.480 0.000 0.000 0.260 26 M C 2.338 178.690 176.300 0.088 0.000 1.078 26 M CA 2.424 57.751 55.300 0.045 0.000 1.106 26 M CB -0.996 31.603 32.600 -0.003 0.000 1.275 26 M HN 0.567 nan 8.290 nan 0.000 0.425 27 M N 0.184 119.784 119.600 0.001 0.000 2.113 27 M HA -0.326 4.154 4.480 0.000 0.000 0.255 27 M C 2.033 178.378 176.300 0.075 0.000 1.073 27 M CA 2.171 57.462 55.300 -0.015 0.000 1.091 27 M CB -0.750 31.803 32.600 -0.078 0.000 1.309 27 M HN 0.356 nan 8.290 nan 0.000 0.407 28 R N -0.390 120.133 120.500 0.040 0.000 2.133 28 R HA -0.162 4.178 4.340 0.000 0.000 0.247 28 R C 2.041 178.396 176.300 0.093 0.000 1.151 28 R CA 2.356 58.483 56.100 0.045 0.000 0.971 28 R CB -0.661 29.653 30.300 0.022 0.000 0.866 28 R HN 0.597 nan 8.270 nan 0.000 0.447 29 T N 0.279 114.907 114.554 0.124 0.000 2.770 29 T HA -0.087 4.263 4.350 0.000 0.000 0.263 29 T C 1.433 176.224 174.700 0.151 0.000 1.039 29 T CA 1.050 63.222 62.100 0.121 0.000 1.142 29 T CB -0.337 68.593 68.868 0.104 0.000 0.868 29 T HN 0.084 nan 8.240 nan 0.000 0.435 30 F N 1.935 121.895 119.950 0.016 0.000 2.111 30 F HA -0.164 4.363 4.527 0.000 0.000 0.300 30 F C 2.164 177.991 175.800 0.045 0.000 1.088 30 F CA 1.120 59.132 58.000 0.020 0.000 1.243 30 F CB -0.725 38.275 39.000 0.001 0.000 0.996 30 F HN 0.245 nan 8.300 nan 0.000 0.483 31 I N -1.921 118.789 120.570 0.234 0.000 2.193 31 I HA -0.217 3.953 4.170 0.000 0.000 0.240 31 I C 2.200 178.425 176.117 0.180 0.000 1.084 31 I CA 1.265 62.678 61.300 0.188 0.000 1.365 31 I CB -0.984 37.114 38.000 0.164 0.000 1.064 31 I HN -0.062 nan 8.210 nan 0.000 0.410 32 K N 1.585 122.079 120.400 0.157 0.000 2.107 32 K HA -0.230 4.090 4.320 0.000 0.000 0.211 32 K C 2.205 178.949 176.600 0.239 0.000 1.049 32 K CA 2.011 58.414 56.287 0.194 0.000 0.927 32 K CB -0.229 32.347 32.500 0.127 0.000 0.714 32 K HN 0.326 nan 8.250 nan 0.000 0.452 33 K N 0.349 120.820 120.400 0.118 0.000 2.034 33 K HA -0.199 4.121 4.320 0.000 0.000 0.214 33 K C 2.068 178.703 176.600 0.058 0.000 1.051 33 K CA 2.029 58.345 56.287 0.048 0.000 0.931 33 K CB -0.322 32.150 32.500 -0.047 0.000 0.715 33 K HN 0.007 nan 8.250 nan 0.000 0.446 34 V N 0.806 120.782 119.914 0.102 0.000 2.287 34 V HA -0.301 3.819 4.120 0.000 0.000 0.248 34 V C 2.204 178.357 176.094 0.099 0.000 1.053 34 V CA 2.109 64.474 62.300 0.109 0.000 1.027 34 V CB -0.991 30.934 31.823 0.171 0.000 0.646 34 V HN 0.342 nan 8.190 nan 0.000 0.447 35 Y N 2.295 122.628 120.300 0.055 0.000 2.102 35 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 35 Y C 2.375 178.289 175.900 0.025 0.000 1.178 35 Y CA 1.898 60.022 58.100 0.040 0.000 1.146 35 Y CB -0.813 37.673 38.460 0.043 0.000 0.968 35 Y HN 0.121 nan 8.280 nan 0.000 0.504 36 A N 1.153 123.751 122.820 -0.370 0.000 1.972 36 A HA -0.080 4.240 4.320 0.000 0.000 0.219 36 A C 2.473 179.877 177.584 -0.300 0.000 1.169 36 A CA 1.957 53.710 52.037 -0.472 0.000 0.635 36 A CB -1.558 17.356 19.000 -0.143 0.000 0.810 36 A HN 0.761 nan 8.150 nan 0.000 0.446 37 A N 0.725 123.449 122.820 -0.161 0.000 1.829 37 A HA -0.164 4.156 4.320 0.000 0.000 0.216 37 A C 2.086 179.595 177.584 -0.126 0.000 1.207 37 A CA 1.741 53.717 52.037 -0.102 0.000 0.622 37 A CB -0.931 18.047 19.000 -0.037 0.000 0.846 37 A HN 0.550 nan 8.150 nan 0.000 0.447 38 I N -0.699 119.803 120.570 -0.113 0.000 2.151 38 I HA -0.224 3.946 4.170 0.000 0.000 0.243 38 I C 2.063 178.097 176.117 -0.138 0.000 1.080 38 I CA 1.587 62.831 61.300 -0.093 0.000 1.339 38 I CB -0.695 37.280 38.000 -0.042 0.000 1.039 38 I HN 0.332 nan 8.210 nan 0.000 0.409 39 E N 1.684 121.720 120.200 -0.274 0.000 2.428 39 E HA 0.053 4.403 4.350 0.000 0.000 0.199 39 E C -0.145 176.333 176.600 -0.205 0.000 1.172 39 E CA 0.213 56.441 56.400 -0.286 0.000 0.941 39 E CB -0.022 29.300 29.700 -0.630 0.000 1.001 39 E HN 0.494 nan 8.360 nan 0.000 0.501 40 A N -0.436 122.291 122.820 -0.154 0.000 2.770 40 A HA 0.340 4.660 4.320 0.000 0.000 0.295 40 A C 0.322 177.860 177.584 -0.077 0.000 1.256 40 A CA -0.115 51.860 52.037 -0.103 0.000 0.870 40 A CB 0.009 18.945 19.000 -0.108 0.000 1.451 40 A HN 0.073 nan 8.150 nan 0.000 0.505 41 G N 1.390 110.155 108.800 -0.059 0.000 2.388 41 G HA2 0.260 4.220 3.960 0.000 0.000 0.289 41 G HA3 0.260 4.220 3.960 0.000 0.000 0.289 41 G C -0.303 174.575 174.900 -0.037 0.000 0.791 41 G CA 0.977 46.050 45.100 -0.044 0.000 1.619 41 G HN 0.605 nan 8.290 nan 0.000 0.375 42 D N 2.070 122.448 120.400 -0.038 0.000 2.440 42 D HA 0.160 4.800 4.640 0.000 0.000 0.252 42 D C 1.637 177.924 176.300 -0.021 0.000 1.180 42 D CA -0.809 53.174 54.000 -0.028 0.000 0.894 42 D CB 0.703 41.485 40.800 -0.029 0.000 1.111 42 D HN 0.410 nan 8.370 nan 0.000 0.544 43 K N 2.222 122.612 120.400 -0.017 0.000 2.077 43 K HA -0.289 4.031 4.320 0.000 0.000 0.213 43 K C 1.557 178.155 176.600 -0.003 0.000 1.051 43 K CA 1.611 57.891 56.287 -0.012 0.000 0.929 43 K CB -0.456 32.038 32.500 -0.011 0.000 0.715 43 K HN 0.254 nan 8.250 nan 0.000 0.451 44 A N 2.165 124.983 122.820 -0.002 0.000 1.834 44 A HA -0.061 4.259 4.320 0.000 0.000 0.216 44 A C 2.680 180.271 177.584 0.011 0.000 1.203 44 A CA 2.416 54.456 52.037 0.006 0.000 0.621 44 A CB -1.281 17.720 19.000 0.001 0.000 0.841 44 A HN 0.530 nan 8.150 nan 0.000 0.446 45 A N -0.272 122.548 122.820 -0.000 0.000 1.940 45 A HA -0.069 4.251 4.320 0.000 0.000 0.221 45 A C 2.501 180.096 177.584 0.019 0.000 1.190 45 A CA 3.089 55.126 52.037 -0.001 0.000 0.647 45 A CB -1.343 17.644 19.000 -0.021 0.000 0.821 45 A HN 1.331 nan 8.150 nan 0.000 0.457 46 A N -1.219 121.610 122.820 0.015 0.000 1.837 46 A HA -0.255 4.065 4.320 0.000 0.000 0.216 46 A C 2.116 179.747 177.584 0.079 0.000 1.210 46 A CA 1.916 53.970 52.037 0.028 0.000 0.632 46 A CB -0.798 18.200 19.000 -0.004 0.000 0.843 46 A HN 0.550 nan 8.150 nan 0.000 0.448 47 Q N -0.504 119.337 119.800 0.068 0.000 2.045 47 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 47 Q C 2.128 178.227 176.000 0.163 0.000 0.991 47 Q CA 2.175 58.053 55.803 0.125 0.000 0.851 47 Q CB -0.523 28.264 28.738 0.081 0.000 0.911 47 Q HN 0.713 nan 8.270 nan 0.000 0.418 48 K N 0.871 121.329 120.400 0.096 0.000 2.001 48 K HA -0.175 4.145 4.320 0.000 0.000 0.214 48 K C 1.979 178.632 176.600 0.089 0.000 1.050 48 K CA 1.869 58.202 56.287 0.075 0.000 0.934 48 K CB -0.569 31.954 32.500 0.039 0.000 0.718 48 K HN 0.159 nan 8.250 nan 0.000 0.443 49 A N 0.079 122.955 122.820 0.093 0.000 1.902 49 A HA -0.099 4.221 4.320 0.000 0.000 0.217 49 A C 2.162 179.840 177.584 0.156 0.000 1.181 49 A CA 1.544 53.637 52.037 0.095 0.000 0.623 49 A CB -0.939 18.107 19.000 0.077 0.000 0.818 49 A HN 0.541 nan 8.150 nan 0.000 0.443 50 F N 2.743 122.726 119.950 0.054 0.000 1.993 50 F HA -0.330 4.197 4.527 0.000 0.000 0.297 50 F C 2.133 177.974 175.800 0.068 0.000 1.177 50 F CA 2.442 60.479 58.000 0.063 0.000 1.182 50 F CB -0.417 38.611 39.000 0.046 0.000 0.958 50 F HN 0.437 nan 8.300 nan 0.000 0.496 51 N N 0.618 119.168 118.700 -0.250 0.000 2.635 51 N HA -0.222 4.518 4.740 0.000 0.000 0.191 51 N C 1.279 176.703 175.510 -0.144 0.000 1.155 51 N CA 1.329 54.177 53.050 -0.337 0.000 0.927 51 N CB -0.988 37.461 38.487 -0.063 0.000 0.976 51 N HN 0.793 nan 8.380 nan 0.000 0.448 52 E N 1.038 121.215 120.200 -0.038 0.000 2.030 52 E HA -0.166 4.184 4.350 0.000 0.000 0.189 52 E C 1.458 178.125 176.600 0.111 0.000 0.974 52 E CA 1.110 57.549 56.400 0.064 0.000 0.807 52 E CB -0.115 29.648 29.700 0.106 0.000 0.771 52 E HN 0.489 nan 8.360 nan 0.000 0.451 53 M N 0.795 120.478 119.600 0.139 0.000 2.628 53 M HA 0.113 4.593 4.480 0.000 0.000 0.232 53 M C 1.859 178.119 176.300 -0.066 0.000 1.128 53 M CA 0.907 56.306 55.300 0.164 0.000 1.040 53 M CB 0.206 32.975 32.600 0.282 0.000 1.608 53 M HN 0.096 nan 8.290 nan 0.000 0.507 54 Q N 2.254 121.961 119.800 -0.156 0.000 1.942 54 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 54 Q C -0.698 175.212 176.000 -0.150 0.000 0.987 54 Q CA 2.000 57.671 55.803 -0.220 0.000 0.844 54 Q CB -1.197 27.345 28.738 -0.327 0.000 0.911 54 Q HN 0.395 nan 8.270 nan 0.000 0.423 55 P HA -0.147 nan 4.420 nan 0.000 0.222 55 P C 1.255 178.470 177.300 -0.142 0.000 1.147 55 P CA 0.976 64.007 63.100 -0.115 0.000 0.790 55 P CB -0.188 31.454 31.700 -0.097 0.000 0.780 56 I N -0.539 119.913 120.570 -0.196 0.000 2.226 56 I HA -0.141 4.029 4.170 0.000 0.000 0.245 56 I C 2.506 178.501 176.117 -0.203 0.000 1.100 56 I CA 1.292 62.419 61.300 -0.289 0.000 1.374 56 I CB -1.698 35.980 38.000 -0.536 0.000 1.057 56 I HN -0.096 nan 8.210 nan 0.000 0.413 57 V N 1.078 120.903 119.914 -0.148 0.000 2.407 57 V HA -0.171 3.949 4.120 0.000 0.000 0.245 57 V C 2.106 178.146 176.094 -0.090 0.000 1.041 57 V CA 1.515 63.748 62.300 -0.112 0.000 1.040 57 V CB -0.670 31.101 31.823 -0.086 0.000 0.671 57 V HN 0.305 nan 8.190 nan 0.000 0.455 58 D N 0.018 120.367 120.400 -0.086 0.000 2.265 58 D HA -0.194 4.446 4.640 0.000 0.000 0.208 58 D C 2.154 178.415 176.300 -0.065 0.000 0.977 58 D CA 1.173 55.130 54.000 -0.071 0.000 0.871 58 D CB -0.090 40.669 40.800 -0.069 0.000 0.925 58 D HN 0.394 nan 8.370 nan 0.000 0.485 59 R N 0.749 121.204 120.500 -0.074 0.000 2.064 59 R HA -0.112 4.228 4.340 0.000 0.000 0.228 59 R C 2.169 178.451 176.300 -0.030 0.000 1.144 59 R CA 1.194 57.260 56.100 -0.057 0.000 0.932 59 R CB 0.028 30.282 30.300 -0.077 0.000 0.833 59 R HN 0.049 nan 8.270 nan 0.000 0.429 60 Q N 0.060 119.840 119.800 -0.032 0.000 2.364 60 Q HA -0.080 4.260 4.340 0.000 0.000 0.209 60 Q C 1.778 177.797 176.000 0.032 0.000 0.977 60 Q CA 1.221 57.027 55.803 0.005 0.000 0.885 60 Q CB -0.215 28.517 28.738 -0.009 0.000 0.941 60 Q HN 0.450 nan 8.270 nan 0.000 0.464 61 A N 0.875 123.684 122.820 -0.019 0.000 2.172 61 A HA 0.144 4.464 4.320 0.000 0.000 0.216 61 A C 2.065 179.589 177.584 -0.101 0.000 1.154 61 A CA 1.412 53.410 52.037 -0.066 0.000 0.701 61 A CB -0.168 18.780 19.000 -0.086 0.000 0.789 61 A HN 0.394 nan 8.150 nan 0.000 0.465 62 A N -1.932 120.891 122.820 0.004 0.000 2.192 62 A HA 0.258 4.578 4.320 0.000 0.000 0.208 62 A C 1.806 179.494 177.584 0.173 0.000 1.220 62 A CA 0.346 52.413 52.037 0.050 0.000 0.900 62 A CB 0.150 19.156 19.000 0.011 0.000 0.937 62 A HN 0.142 nan 8.150 nan 0.000 0.487 63 K N -0.394 120.088 120.400 0.136 0.000 2.393 63 K HA 0.141 4.461 4.320 0.000 0.000 0.193 63 K C 0.856 177.503 176.600 0.077 0.000 1.026 63 K CA 0.715 57.054 56.287 0.088 0.000 1.064 63 K CB 0.128 32.654 32.500 0.044 0.000 0.833 63 K HN 0.753 nan 8.250 nan 0.000 0.521 64 G N 2.357 111.280 108.800 0.205 0.000 2.225 64 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 64 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 64 G C 0.502 175.398 174.900 -0.006 0.000 1.060 64 G CA 0.606 45.723 45.100 0.029 0.000 0.833 64 G HN 0.323 nan 8.290 nan 0.000 0.498 65 L N -3.734 117.518 121.223 0.048 0.000 2.408 65 L HA 0.641 4.981 4.340 0.000 0.000 0.215 65 L C 2.086 178.977 176.870 0.036 0.000 1.081 65 L CA 0.845 55.704 54.840 0.031 0.000 0.840 65 L CB -0.230 41.855 42.059 0.042 0.000 1.002 65 L HN 0.177 nan 8.230 nan 0.000 0.468 66 I N -2.111 118.495 120.570 0.060 0.000 3.570 66 I HA 0.236 4.406 4.170 0.000 0.000 0.270 66 I C 0.889 177.084 176.117 0.129 0.000 1.162 66 I CA 0.147 61.480 61.300 0.055 0.000 1.413 66 I CB -0.069 37.935 38.000 0.006 0.000 1.437 66 I HN 0.262 nan 8.210 nan 0.000 0.457 67 H N 2.025 121.087 119.070 -0.013 0.000 2.825 67 H HA -0.235 4.321 4.556 0.000 0.000 0.313 67 H C -0.111 175.219 175.328 0.004 0.000 1.034 67 H CA 1.233 57.277 56.048 -0.005 0.000 1.098 67 H CB 0.141 29.901 29.762 -0.002 0.000 1.011 67 H HN 0.133 nan 8.280 nan 0.000 0.784 68 K N -1.323 119.014 120.400 -0.106 0.000 3.510 68 K HA -0.145 4.175 4.320 0.000 0.000 0.873 68 K C 0.898 177.483 176.600 -0.024 0.000 2.131 68 K CA 0.616 56.889 56.287 -0.023 0.000 1.393 68 K CB -1.308 31.232 32.500 0.066 0.000 2.631 68 K HN 0.802 nan 8.250 nan 0.000 0.210 69 N N 1.788 120.494 118.700 0.011 0.000 2.244 69 N HA -0.151 4.589 4.740 0.000 0.000 0.183 69 N C 1.668 177.213 175.510 0.059 0.000 1.016 69 N CA 1.580 54.643 53.050 0.022 0.000 0.866 69 N CB -0.060 38.441 38.487 0.023 0.000 0.980 69 N HN 0.509 nan 8.380 nan 0.000 0.430 70 K N 1.816 122.269 120.400 0.088 0.000 2.077 70 K HA -0.204 4.116 4.320 0.000 0.000 0.213 70 K C 2.120 178.902 176.600 0.304 0.000 1.051 70 K CA 1.724 58.121 56.287 0.183 0.000 0.929 70 K CB -0.485 32.140 32.500 0.208 0.000 0.715 70 K HN 0.030 nan 8.250 nan 0.000 0.451 71 A N 2.152 125.065 122.820 0.155 0.000 1.852 71 A HA -0.183 4.137 4.320 0.000 0.000 0.217 71 A C 2.677 180.360 177.584 0.165 0.000 1.215 71 A CA 3.050 55.158 52.037 0.119 0.000 0.641 71 A CB -1.453 17.554 19.000 0.011 0.000 0.838 71 A HN 0.631 nan 8.150 nan 0.000 0.450 72 A N 0.529 123.404 122.820 0.092 0.000 1.969 72 A HA -0.347 3.973 4.320 0.000 0.000 0.223 72 A C 2.199 179.844 177.584 0.102 0.000 1.218 72 A CA 2.963 55.047 52.037 0.079 0.000 0.667 72 A CB -0.756 18.272 19.000 0.046 0.000 0.826 72 A HN 0.824 nan 8.150 nan 0.000 0.472 73 R N -1.952 118.607 120.500 0.099 0.000 2.093 73 R HA -0.067 4.273 4.340 0.000 0.000 0.224 73 R C 1.947 178.259 176.300 0.021 0.000 1.101 73 R CA 1.588 57.706 56.100 0.031 0.000 0.979 73 R CB -0.798 29.477 30.300 -0.040 0.000 0.877 73 R HN 0.561 nan 8.270 nan 0.000 0.441 74 H N 1.194 120.302 119.070 0.064 0.000 2.319 74 H HA -0.021 4.535 4.556 0.000 0.000 0.299 74 H C 1.803 177.217 175.328 0.144 0.000 1.092 74 H CA 2.249 58.348 56.048 0.085 0.000 1.302 74 H CB -0.033 29.772 29.762 0.071 0.000 1.373 74 H HN 0.240 nan 8.280 nan 0.000 0.497 75 K N 0.304 120.880 120.400 0.294 0.000 2.000 75 K HA -0.222 4.098 4.320 0.000 0.000 0.218 75 K C 2.503 179.318 176.600 0.359 0.000 1.053 75 K CA 1.608 58.139 56.287 0.406 0.000 0.946 75 K CB -0.353 32.325 32.500 0.296 0.000 0.723 75 K HN 0.292 nan 8.250 nan 0.000 0.446 76 A N 2.415 125.346 122.820 0.185 0.000 1.855 76 A HA -0.232 4.088 4.320 0.000 0.000 0.215 76 A C 2.001 179.591 177.584 0.008 0.000 1.191 76 A CA 1.986 54.066 52.037 0.072 0.000 0.613 76 A CB -0.894 18.136 19.000 0.051 0.000 0.829 76 A HN 0.527 nan 8.150 nan 0.000 0.442 77 N N 1.077 119.780 118.700 0.007 0.000 2.043 77 N HA -0.180 4.560 4.740 0.000 0.000 0.193 77 N C 1.583 177.085 175.510 -0.013 0.000 1.037 77 N CA 2.219 55.255 53.050 -0.023 0.000 0.851 77 N CB -1.081 37.368 38.487 -0.063 0.000 1.027 77 N HN 0.478 nan 8.380 nan 0.000 0.422 78 L N 0.168 121.408 121.223 0.028 0.000 2.081 78 L HA -0.154 4.186 4.340 0.000 0.000 0.212 78 L C 2.310 179.137 176.870 -0.073 0.000 1.080 78 L CA 1.826 56.688 54.840 0.035 0.000 0.754 78 L CB -0.983 41.161 42.059 0.142 0.000 0.893 78 L HN 0.300 nan 8.230 nan 0.000 0.433 79 T N -0.188 114.270 114.554 -0.161 0.000 2.746 79 T HA -0.158 4.192 4.350 0.000 0.000 0.267 79 T C 2.065 176.660 174.700 -0.174 0.000 1.039 79 T CA 1.179 63.088 62.100 -0.320 0.000 1.142 79 T CB -0.288 68.346 68.868 -0.390 0.000 0.866 79 T HN 0.464 nan 8.240 nan 0.000 0.444 80 A N 1.795 124.554 122.820 -0.101 0.000 1.927 80 A HA -0.235 4.085 4.320 0.000 0.000 0.220 80 A C 1.977 179.524 177.584 -0.061 0.000 1.185 80 A CA 1.774 53.771 52.037 -0.067 0.000 0.639 80 A CB -0.599 18.375 19.000 -0.043 0.000 0.820 80 A HN 0.678 nan 8.150 nan 0.000 0.451 81 Q N -0.653 119.115 119.800 -0.053 0.000 2.188 81 Q HA 0.369 4.709 4.340 0.000 0.000 0.212 81 Q C 1.181 177.153 176.000 -0.046 0.000 0.846 81 Q CA 0.271 56.052 55.803 -0.036 0.000 0.989 81 Q CB 0.002 28.734 28.738 -0.010 0.000 1.114 81 Q HN 0.927 nan 8.270 nan 0.000 0.488 82 I N -3.707 116.813 120.570 -0.082 0.000 3.427 82 I HA 0.104 4.274 4.170 0.000 0.000 0.288 82 I C 1.210 177.282 176.117 -0.074 0.000 1.249 82 I CA 0.221 61.471 61.300 -0.084 0.000 1.421 82 I CB 0.105 38.023 38.000 -0.135 0.000 1.086 82 I HN 0.016 nan 8.210 nan 0.000 0.448 83 N N 2.385 121.040 118.700 -0.075 0.000 2.415 83 N HA 0.022 4.762 4.740 0.000 0.000 0.176 83 N C 0.487 175.973 175.510 -0.040 0.000 1.042 83 N CA 0.518 53.533 53.050 -0.059 0.000 0.902 83 N CB 0.072 38.521 38.487 -0.064 0.000 0.986 83 N HN 0.520 nan 8.380 nan 0.000 0.447 84 K N 1.132 121.511 120.400 -0.036 0.000 3.165 84 K HA 0.089 4.409 4.320 0.000 0.000 0.270 84 K C 0.201 176.786 176.600 -0.025 0.000 1.111 84 K CA 0.086 56.357 56.287 -0.026 0.000 1.216 84 K CB 0.406 32.893 32.500 -0.021 0.000 1.229 84 K HN 0.033 nan 8.250 nan 0.000 0.435 85 L N -1.249 119.957 121.223 -0.028 0.000 3.731 85 L HA 0.586 4.926 4.340 0.000 0.000 0.195 85 L C -1.208 175.647 176.870 -0.024 0.000 1.236 85 L CA 0.373 55.197 54.840 -0.027 0.000 0.985 85 L CB 0.394 42.434 42.059 -0.031 0.000 1.729 85 L HN 0.083 nan 8.230 nan 0.000 0.652 86 A N 0.000 122.805 122.820 -0.025 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 86 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486