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 3kc4_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 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 I N -0.463 120.107 120.570 0.001 0.000 4.202 3 I HA 0.587 4.756 4.170 -0.000 0.000 0.242 3 I C -0.463 175.654 176.117 0.001 0.000 1.483 3 I CA -0.759 60.542 61.300 0.001 0.000 1.007 3 I CB 0.447 38.447 38.000 0.001 0.000 1.638 3 I HN 0.103 nan 8.210 nan 0.000 0.682 4 K N 0.407 120.808 120.400 0.001 0.000 2.397 4 K HA 0.299 4.619 4.320 -0.000 0.000 0.253 4 K C 0.639 177.240 176.600 0.001 0.000 0.932 4 K CA -0.200 56.088 56.287 0.001 0.000 0.795 4 K CB 2.099 34.600 32.500 0.002 0.000 1.159 4 K HN 0.743 nan 8.250 nan 0.000 0.424 5 S N 1.501 117.201 115.700 0.001 0.000 2.353 5 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 5 S C 1.925 176.525 174.600 0.001 0.000 1.035 5 S CA 1.301 59.501 58.200 0.001 0.000 1.025 5 S CB -0.419 62.781 63.200 0.000 0.000 0.902 5 S HN 0.684 nan 8.310 nan 0.000 0.440 6 A N 2.764 125.584 122.820 0.001 0.000 2.292 6 A HA -0.060 4.260 4.320 -0.000 0.000 0.209 6 A C 2.057 179.642 177.584 0.002 0.000 1.209 6 A CA 1.244 53.282 52.037 0.001 0.000 0.746 6 A CB -0.882 18.119 19.000 0.002 0.000 0.764 6 A HN 0.846 nan 8.150 nan 0.000 0.492 7 K N 0.539 120.941 120.400 0.002 0.000 2.365 7 K HA -0.164 4.156 4.320 -0.000 0.000 0.199 7 K C 1.489 178.091 176.600 0.002 0.000 1.045 7 K CA 1.410 57.698 56.287 0.003 0.000 0.962 7 K CB -0.263 32.238 32.500 0.002 0.000 0.759 7 K HN 0.448 nan 8.250 nan 0.000 0.469 8 K N 1.192 121.593 120.400 0.002 0.000 2.209 8 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 8 K C 1.991 178.592 176.600 0.002 0.000 1.048 8 K CA 1.066 57.354 56.287 0.002 0.000 0.940 8 K CB -0.158 32.342 32.500 0.001 0.000 0.729 8 K HN -0.031 nan 8.250 nan 0.000 0.451 9 R N 0.911 121.412 120.500 0.002 0.000 2.139 9 R HA -0.002 4.337 4.340 -0.000 0.000 0.243 9 R C 2.201 178.504 176.300 0.005 0.000 1.145 9 R CA 1.489 57.591 56.100 0.003 0.000 0.976 9 R CB -0.901 29.401 30.300 0.003 0.000 0.866 9 R HN 0.457 nan 8.270 nan 0.000 0.449 10 A N 1.002 123.825 122.820 0.005 0.000 1.940 10 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 10 A C 2.095 179.683 177.584 0.007 0.000 1.176 10 A CA 1.735 53.776 52.037 0.007 0.000 0.631 10 A CB -0.889 18.115 19.000 0.006 0.000 0.814 10 A HN 0.565 nan 8.150 nan 0.000 0.446 11 I N -1.845 118.728 120.570 0.005 0.000 2.394 11 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 11 I C 1.927 178.047 176.117 0.006 0.000 1.136 11 I CA 1.899 63.203 61.300 0.005 0.000 1.425 11 I CB -0.620 37.382 38.000 0.003 0.000 1.079 11 I HN 0.566 nan 8.210 nan 0.000 0.425 12 Q N 0.971 120.775 119.800 0.005 0.000 2.319 12 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 12 Q C 1.469 177.474 176.000 0.008 0.000 0.896 12 Q CA 0.396 56.202 55.803 0.004 0.000 0.942 12 Q CB 0.275 29.013 28.738 -0.000 0.000 1.083 12 Q HN 0.404 nan 8.270 nan 0.000 0.510 13 S N 1.506 117.214 115.700 0.013 0.000 2.548 13 S HA -0.065 4.405 4.470 -0.000 0.000 0.215 13 S C 1.492 176.106 174.600 0.024 0.000 0.976 13 S CA 0.700 58.911 58.200 0.019 0.000 0.908 13 S CB 0.198 63.410 63.200 0.019 0.000 0.781 13 S HN 0.488 nan 8.310 nan 0.000 0.519 14 E N 2.998 123.209 120.200 0.020 0.000 2.110 14 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 14 E C 1.468 178.086 176.600 0.029 0.000 0.988 14 E CA 1.548 57.961 56.400 0.021 0.000 0.804 14 E CB -0.276 29.433 29.700 0.015 0.000 0.745 14 E HN 0.404 nan 8.360 nan 0.000 0.458 15 K N -0.121 120.297 120.400 0.029 0.000 2.228 15 K HA 0.160 4.480 4.320 -0.000 0.000 0.202 15 K C 1.866 178.508 176.600 0.071 0.000 1.051 15 K CA 0.891 57.200 56.287 0.037 0.000 0.960 15 K CB 0.080 32.586 32.500 0.011 0.000 0.743 15 K HN 0.213 nan 8.250 nan 0.000 0.458 16 A N 1.172 124.031 122.820 0.066 0.000 2.275 16 A HA 0.062 4.382 4.320 -0.000 0.000 0.212 16 A C 1.393 179.024 177.584 0.078 0.000 1.201 16 A CA 0.160 52.254 52.037 0.095 0.000 0.843 16 A CB 0.014 19.057 19.000 0.072 0.000 0.873 16 A HN 0.122 nan 8.150 nan 0.000 0.492 17 R N -0.725 119.809 120.500 0.056 0.000 2.427 17 R HA 0.213 4.553 4.340 -0.000 0.000 0.262 17 R C 0.517 176.841 176.300 0.040 0.000 0.943 17 R CA 0.019 56.142 56.100 0.040 0.000 1.081 17 R CB 0.342 30.658 30.300 0.027 0.000 1.166 17 R HN 0.088 nan 8.270 nan 0.000 0.534 18 K N -1.447 118.992 120.400 0.065 0.000 2.481 18 K HA 0.100 4.420 4.320 -0.000 0.000 0.210 18 K C 0.394 177.055 176.600 0.101 0.000 1.161 18 K CA 0.448 56.773 56.287 0.065 0.000 1.023 18 K CB 0.911 33.451 32.500 0.067 0.000 0.971 18 K HN 0.148 nan 8.250 nan 0.000 0.577 19 H N 0.187 119.264 119.070 0.011 0.000 2.176 19 H HA 0.233 4.789 4.556 -0.000 0.000 0.228 19 H C 1.540 176.880 175.328 0.019 0.000 0.879 19 H CA 0.825 56.882 56.048 0.015 0.000 1.027 19 H CB 0.247 30.020 29.762 0.017 0.000 1.356 19 H HN 0.034 nan 8.280 nan 0.000 0.425 20 N N 0.247 118.999 118.700 0.086 0.000 2.094 20 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 20 N C 1.958 177.451 175.510 -0.027 0.000 1.023 20 N CA 1.137 54.200 53.050 0.021 0.000 0.857 20 N CB -0.079 38.447 38.487 0.065 0.000 1.013 20 N HN 0.419 nan 8.380 nan 0.000 0.426 21 A N 0.681 123.497 122.820 -0.007 0.000 1.881 21 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 21 A C 2.373 179.927 177.584 -0.049 0.000 1.215 21 A CA 2.438 54.463 52.037 -0.019 0.000 0.648 21 A CB -1.149 17.850 19.000 -0.002 0.000 0.832 21 A HN 0.448 nan 8.150 nan 0.000 0.455 22 S N -0.573 115.081 115.700 -0.077 0.000 2.370 22 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 22 S C 2.095 176.629 174.600 -0.111 0.000 1.033 22 S CA 1.365 59.505 58.200 -0.102 0.000 1.011 22 S CB -0.368 62.746 63.200 -0.143 0.000 0.852 22 S HN 0.540 nan 8.310 nan 0.000 0.457 23 R N 1.239 121.652 120.500 -0.145 0.000 2.096 23 R HA 0.088 4.427 4.340 -0.000 0.000 0.235 23 R C 2.392 178.657 176.300 -0.059 0.000 1.127 23 R CA 0.988 57.025 56.100 -0.104 0.000 0.968 23 R CB -0.545 29.698 30.300 -0.095 0.000 0.861 23 R HN 0.438 nan 8.270 nan 0.000 0.440 24 R N 0.100 120.565 120.500 -0.058 0.000 2.073 24 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 24 R C 2.384 178.653 176.300 -0.052 0.000 1.134 24 R CA 1.773 57.844 56.100 -0.048 0.000 0.952 24 R CB -0.182 30.094 30.300 -0.041 0.000 0.850 24 R HN 0.111 nan 8.270 nan 0.000 0.433 25 S N 0.948 116.612 115.700 -0.061 0.000 2.406 25 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 25 S C 1.884 176.425 174.600 -0.097 0.000 1.020 25 S CA 1.047 59.201 58.200 -0.076 0.000 0.965 25 S CB -0.056 63.098 63.200 -0.077 0.000 0.798 25 S HN 0.351 nan 8.310 nan 0.000 0.488 26 M N 2.246 121.802 119.600 -0.073 0.000 2.159 26 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 26 M C 1.813 178.114 176.300 0.001 0.000 1.063 26 M CA 1.814 57.078 55.300 -0.061 0.000 1.110 26 M CB -0.833 31.781 32.600 0.024 0.000 1.374 26 M HN 0.403 nan 8.290 nan 0.000 0.411 27 M N -1.336 118.311 119.600 0.078 0.000 2.510 27 M HA 0.124 4.604 4.480 -0.000 0.000 0.256 27 M C 2.010 178.399 176.300 0.149 0.000 1.132 27 M CA 0.828 56.263 55.300 0.224 0.000 1.105 27 M CB -0.675 31.986 32.600 0.102 0.000 1.375 27 M HN 0.351 nan 8.290 nan 0.000 0.477 28 R N 1.153 121.659 120.500 0.010 0.000 2.140 28 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 28 R C 1.415 177.689 176.300 -0.043 0.000 1.059 28 R CA 1.446 57.536 56.100 -0.017 0.000 1.000 28 R CB -0.147 30.122 30.300 -0.053 0.000 0.910 28 R HN 0.320 nan 8.270 nan 0.000 0.455 29 T N 0.807 115.262 114.554 -0.165 0.000 2.821 29 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 29 T C 1.420 175.980 174.700 -0.234 0.000 1.046 29 T CA 1.395 63.346 62.100 -0.249 0.000 1.139 29 T CB -0.277 68.357 68.868 -0.389 0.000 0.871 29 T HN 0.192 nan 8.240 nan 0.000 0.454 30 F N 0.975 120.917 119.950 -0.014 0.000 2.171 30 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 30 F C 2.147 177.944 175.800 -0.005 0.000 1.090 30 F CA 0.624 58.613 58.000 -0.019 0.000 1.293 30 F CB -0.630 38.343 39.000 -0.046 0.000 1.013 30 F HN 0.109 nan 8.300 nan 0.000 0.486 31 I N 0.262 120.946 120.570 0.190 0.000 2.286 31 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 31 I C 2.154 178.405 176.117 0.224 0.000 1.115 31 I CA 1.422 62.819 61.300 0.161 0.000 1.392 31 I CB -0.455 37.640 38.000 0.159 0.000 1.065 31 I HN 0.111 nan 8.210 nan 0.000 0.418 32 K N 1.129 121.627 120.400 0.163 0.000 2.057 32 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 32 K C 1.998 178.685 176.600 0.146 0.000 1.049 32 K CA 1.290 57.673 56.287 0.160 0.000 0.931 32 K CB -0.205 32.321 32.500 0.043 0.000 0.714 32 K HN 0.301 nan 8.250 nan 0.000 0.440 33 K N 0.687 121.147 120.400 0.100 0.000 2.211 33 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 33 K C 1.975 178.624 176.600 0.082 0.000 1.047 33 K CA 1.014 57.356 56.287 0.092 0.000 0.935 33 K CB -0.060 32.505 32.500 0.109 0.000 0.728 33 K HN -0.040 nan 8.250 nan 0.000 0.452 34 V N -0.052 119.902 119.914 0.066 0.000 2.379 34 V HA -0.172 3.947 4.120 -0.000 0.000 0.243 34 V C 1.678 177.733 176.094 -0.065 0.000 1.035 34 V CA 1.309 63.594 62.300 -0.024 0.000 1.035 34 V CB -0.446 31.313 31.823 -0.106 0.000 0.673 34 V HN 0.178 nan 8.190 nan 0.000 0.457 35 Y N 0.865 121.192 120.300 0.044 0.000 2.274 35 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 35 Y C 2.439 178.354 175.900 0.024 0.000 1.145 35 Y CA 1.066 59.184 58.100 0.031 0.000 1.203 35 Y CB -0.866 37.606 38.460 0.020 0.000 0.984 35 Y HN 0.198 nan 8.280 nan 0.000 0.533 36 A N 0.413 123.338 122.820 0.175 0.000 1.842 36 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 36 A C 2.481 180.108 177.584 0.073 0.000 1.206 36 A CA 2.421 54.519 52.037 0.102 0.000 0.630 36 A CB -1.478 17.566 19.000 0.074 0.000 0.839 36 A HN 0.398 nan 8.150 nan 0.000 0.447 37 A N -0.010 122.843 122.820 0.054 0.000 2.076 37 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 37 A C 1.899 179.500 177.584 0.029 0.000 1.160 37 A CA 1.510 53.568 52.037 0.035 0.000 0.653 37 A CB -0.891 18.125 19.000 0.026 0.000 0.801 37 A HN 1.052 nan 8.150 nan 0.000 0.455 38 I N -4.106 116.483 120.570 0.032 0.000 3.812 38 I HA 0.186 4.356 4.170 -0.000 0.000 0.320 38 I C 1.055 177.206 176.117 0.055 0.000 1.276 38 I CA 0.514 61.832 61.300 0.029 0.000 1.164 38 I CB -0.134 37.868 38.000 0.003 0.000 1.009 38 I HN 0.119 nan 8.210 nan 0.000 0.431 39 E N 2.096 122.335 120.200 0.065 0.000 2.358 39 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 39 E C 1.840 178.463 176.600 0.038 0.000 1.010 39 E CA 0.932 57.367 56.400 0.058 0.000 0.856 39 E CB 0.200 29.935 29.700 0.058 0.000 0.795 39 E HN 0.668 nan 8.360 nan 0.000 0.504 40 A N -0.422 122.418 122.820 0.032 0.000 2.508 40 A HA 0.486 4.806 4.320 -0.000 0.000 0.257 40 A C 1.507 179.103 177.584 0.019 0.000 1.226 40 A CA 0.363 52.414 52.037 0.023 0.000 0.947 40 A CB 0.107 19.119 19.000 0.021 0.000 1.079 40 A HN 0.229 nan 8.150 nan 0.000 0.531 41 G N 0.885 109.698 108.800 0.021 0.000 2.184 41 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 41 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 41 G C -0.024 174.881 174.900 0.009 0.000 0.975 41 G CA 0.323 45.432 45.100 0.014 0.000 0.642 41 G HN 0.920 nan 8.290 nan 0.000 0.536 42 D N -0.292 120.115 120.400 0.011 0.000 2.372 42 D HA 0.380 5.020 4.640 -0.000 0.000 0.243 42 D C 0.395 176.699 176.300 0.006 0.000 1.121 42 D CA -0.109 53.896 54.000 0.009 0.000 0.898 42 D CB 0.960 41.767 40.800 0.012 0.000 1.202 42 D HN 0.047 nan 8.370 nan 0.000 0.428 43 K N 0.780 121.182 120.400 0.004 0.000 2.564 43 K HA 0.260 4.580 4.320 -0.000 0.000 0.205 43 K C 0.197 176.804 176.600 0.012 0.000 1.053 43 K CA -0.355 55.934 56.287 0.003 0.000 1.072 43 K CB 1.194 33.689 32.500 -0.008 0.000 0.822 43 K HN 0.559 nan 8.250 nan 0.000 0.497 44 A N 0.052 122.881 122.820 0.014 0.000 2.431 44 A HA 0.494 4.814 4.320 -0.000 0.000 0.239 44 A C 0.983 178.579 177.584 0.021 0.000 1.230 44 A CA 0.455 52.501 52.037 0.016 0.000 0.928 44 A CB 0.449 19.456 19.000 0.012 0.000 1.006 44 A HN 0.085 nan 8.150 nan 0.000 0.520 45 A N -1.505 121.330 122.820 0.024 0.000 2.579 45 A HA 0.680 5.000 4.320 -0.000 0.000 0.254 45 A C 0.705 178.308 177.584 0.032 0.000 0.873 45 A CA 0.834 52.889 52.037 0.030 0.000 1.106 45 A CB -0.332 18.688 19.000 0.032 0.000 1.222 45 A HN 1.091 nan 8.150 nan 0.000 0.470 46 A N -0.991 121.848 122.820 0.032 0.000 2.334 46 A HA 0.290 4.610 4.320 -0.000 0.000 0.184 46 A C 1.120 178.746 177.584 0.069 0.000 1.594 46 A CA 0.530 52.583 52.037 0.026 0.000 1.162 46 A CB 0.241 19.236 19.000 -0.009 0.000 1.426 46 A HN 0.265 nan 8.150 nan 0.000 0.494 47 Q N -0.392 119.450 119.800 0.070 0.000 2.194 47 Q HA 0.223 4.563 4.340 -0.000 0.000 0.214 47 Q C 0.310 176.385 176.000 0.126 0.000 0.838 47 Q CA 0.001 55.871 55.803 0.111 0.000 0.972 47 Q CB 0.639 29.387 28.738 0.016 0.000 1.131 47 Q HN 0.216 nan 8.270 nan 0.000 0.498 48 K N -1.049 119.401 120.400 0.084 0.000 2.438 48 K HA 0.332 4.652 4.320 -0.000 0.000 0.206 48 K C 0.663 177.282 176.600 0.032 0.000 1.081 48 K CA 0.231 56.553 56.287 0.057 0.000 1.053 48 K CB 1.516 34.034 32.500 0.031 0.000 0.908 48 K HN 0.019 nan 8.250 nan 0.000 0.556 49 A N -0.387 122.459 122.820 0.043 0.000 2.456 49 A HA 0.190 4.510 4.320 -0.000 0.000 0.237 49 A C 1.454 179.023 177.584 -0.026 0.000 1.217 49 A CA -0.343 51.695 52.037 0.002 0.000 0.962 49 A CB -0.170 18.853 19.000 0.038 0.000 1.079 49 A HN 0.121 nan 8.150 nan 0.000 0.536 50 F N 1.927 121.850 119.950 -0.045 0.000 2.046 50 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 50 F C 1.928 177.695 175.800 -0.054 0.000 1.123 50 F CA 2.536 60.507 58.000 -0.048 0.000 1.199 50 F CB -0.326 38.647 39.000 -0.045 0.000 0.972 50 F HN 0.352 nan 8.300 nan 0.000 0.474 51 N N -0.190 118.548 118.700 0.063 0.000 2.149 51 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 51 N C 1.434 176.852 175.510 -0.153 0.000 1.019 51 N CA 1.374 54.420 53.050 -0.007 0.000 0.857 51 N CB -0.267 38.246 38.487 0.044 0.000 0.997 51 N HN 0.435 nan 8.380 nan 0.000 0.426 52 E N 0.145 120.236 120.200 -0.182 0.000 2.338 52 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 52 E C 1.366 177.719 176.600 -0.412 0.000 1.007 52 E CA 0.891 57.124 56.400 -0.277 0.000 0.849 52 E CB 0.056 29.591 29.700 -0.276 0.000 0.774 52 E HN 0.553 nan 8.360 nan 0.000 0.506 53 M N -1.830 117.517 119.600 -0.423 0.000 2.308 53 M HA 0.195 4.675 4.480 -0.000 0.000 0.269 53 M C 1.635 177.672 176.300 -0.439 0.000 1.040 53 M CA 0.699 55.741 55.300 -0.430 0.000 1.024 53 M CB 0.329 32.711 32.600 -0.363 0.000 1.465 53 M HN -0.169 nan 8.290 nan 0.000 0.517 54 Q N 1.468 120.990 119.800 -0.464 0.000 2.050 54 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 54 Q C -0.797 175.097 176.000 -0.177 0.000 0.980 54 Q CA 1.977 57.569 55.803 -0.351 0.000 0.840 54 Q CB -0.856 27.786 28.738 -0.159 0.000 0.898 54 Q HN 0.362 nan 8.270 nan 0.000 0.424 55 P HA -0.071 nan 4.420 nan 0.000 0.218 55 P C 0.913 178.158 177.300 -0.092 0.000 1.152 55 P CA 1.020 64.066 63.100 -0.091 0.000 0.826 55 P CB -0.045 31.604 31.700 -0.085 0.000 0.790 56 I N -0.024 120.467 120.570 -0.133 0.000 2.065 56 I HA -0.296 3.874 4.170 -0.000 0.000 0.236 56 I C 2.349 178.423 176.117 -0.071 0.000 1.028 56 I CA 2.140 63.374 61.300 -0.109 0.000 1.299 56 I CB -1.643 36.267 38.000 -0.150 0.000 1.015 56 I HN -0.106 nan 8.210 nan 0.000 0.396 57 V N -1.093 118.768 119.914 -0.089 0.000 2.392 57 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 57 V C 1.989 178.076 176.094 -0.013 0.000 1.059 57 V CA 2.222 64.496 62.300 -0.044 0.000 1.051 57 V CB -0.949 30.845 31.823 -0.049 0.000 0.658 57 V HN 0.397 nan 8.190 nan 0.000 0.455 58 D N 0.476 120.865 120.400 -0.019 0.000 2.117 58 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 58 D C 2.330 178.634 176.300 0.007 0.000 0.987 58 D CA 2.005 56.006 54.000 0.002 0.000 0.829 58 D CB -0.075 40.725 40.800 0.000 0.000 0.961 58 D HN 0.480 nan 8.370 nan 0.000 0.460 59 R N 0.523 121.022 120.500 -0.003 0.000 2.236 59 R HA 0.003 4.343 4.340 -0.000 0.000 0.208 59 R C 2.065 178.379 176.300 0.023 0.000 1.036 59 R CA 0.578 56.682 56.100 0.007 0.000 1.001 59 R CB 0.232 30.529 30.300 -0.005 0.000 0.896 59 R HN 0.152 nan 8.270 nan 0.000 0.464 60 Q N -1.409 118.405 119.800 0.023 0.000 2.354 60 Q HA 0.109 4.449 4.340 -0.000 0.000 0.203 60 Q C 1.166 177.207 176.000 0.068 0.000 0.933 60 Q CA 0.908 56.736 55.803 0.043 0.000 0.901 60 Q CB 0.694 29.445 28.738 0.023 0.000 1.007 60 Q HN 0.312 nan 8.270 nan 0.000 0.495 61 A N -0.501 122.351 122.820 0.054 0.000 2.308 61 A HA 0.428 4.748 4.320 -0.000 0.000 0.217 61 A C 1.387 179.001 177.584 0.051 0.000 1.216 61 A CA 0.606 52.682 52.037 0.066 0.000 0.864 61 A CB 0.337 19.368 19.000 0.051 0.000 0.902 61 A HN 0.243 nan 8.150 nan 0.000 0.499 62 A N -1.038 121.805 122.820 0.039 0.000 2.508 62 A HA 0.358 4.678 4.320 -0.000 0.000 0.250 62 A C 1.458 179.057 177.584 0.026 0.000 1.208 62 A CA 0.231 52.285 52.037 0.028 0.000 0.960 62 A CB 0.273 19.285 19.000 0.020 0.000 1.099 62 A HN 0.244 nan 8.150 nan 0.000 0.542 63 K N -1.171 119.251 120.400 0.035 0.000 2.391 63 K HA 0.291 4.611 4.320 -0.000 0.000 0.197 63 K C 0.779 177.409 176.600 0.049 0.000 1.087 63 K CA 0.556 56.865 56.287 0.036 0.000 1.012 63 K CB 0.750 33.274 32.500 0.040 0.000 0.925 63 K HN 0.683 nan 8.250 nan 0.000 0.547 64 G N 2.020 110.865 108.800 0.076 0.000 2.203 64 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.231 64 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.231 64 G C 0.429 175.467 174.900 0.231 0.000 1.058 64 G CA -0.095 45.077 45.100 0.120 0.000 0.781 64 G HN 0.160 nan 8.290 nan 0.000 0.496 65 L N -1.031 120.299 121.223 0.177 0.000 2.418 65 L HA 0.284 4.624 4.340 -0.000 0.000 0.218 65 L C 2.125 179.085 176.870 0.151 0.000 1.125 65 L CA 0.454 55.394 54.840 0.166 0.000 0.835 65 L CB -0.148 41.967 42.059 0.094 0.000 0.953 65 L HN 0.371 nan 8.230 nan 0.000 0.454 66 I N -2.689 117.933 120.570 0.086 0.000 5.046 66 I HA 0.069 4.239 4.170 -0.000 0.000 0.341 66 I C 0.666 176.517 176.117 -0.443 0.000 1.257 66 I CA 0.218 61.413 61.300 -0.175 0.000 1.421 66 I CB -0.218 37.730 38.000 -0.088 0.000 1.495 66 I HN 0.349 nan 8.210 nan 0.000 0.518 67 H N 2.258 121.347 119.070 0.032 0.000 1.452 67 H HA -0.250 4.305 4.556 -0.000 0.000 0.090 67 H C 0.387 175.731 175.328 0.027 0.000 1.982 67 H CA 0.854 56.918 56.048 0.027 0.000 1.901 67 H CB -1.298 28.478 29.762 0.024 0.000 2.257 67 H HN 0.093 nan 8.280 nan 0.000 0.961 68 K N -0.873 119.653 120.400 0.210 0.000 2.275 68 K HA -0.281 4.039 4.320 -0.000 0.000 0.310 68 K C 1.182 177.810 176.600 0.046 0.000 1.588 68 K CA 1.460 57.815 56.287 0.113 0.000 0.826 68 K CB -0.686 31.883 32.500 0.115 0.000 0.952 68 K HN 0.721 nan 8.250 nan 0.000 0.889 69 N N 0.933 119.645 118.700 0.019 0.000 2.459 69 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 69 N C 1.476 176.954 175.510 -0.054 0.000 1.046 69 N CA 1.189 54.232 53.050 -0.012 0.000 0.904 69 N CB -0.057 38.418 38.487 -0.020 0.000 0.964 69 N HN 0.320 nan 8.380 nan 0.000 0.444 70 K N 0.722 121.091 120.400 -0.052 0.000 2.026 70 K HA 0.059 4.379 4.320 -0.000 0.000 0.208 70 K C 1.030 177.598 176.600 -0.053 0.000 1.048 70 K CA 1.171 57.403 56.287 -0.092 0.000 0.929 70 K CB -0.021 32.479 32.500 0.001 0.000 0.713 70 K HN 0.136 nan 8.250 nan 0.000 0.439 71 A N -0.414 122.413 122.820 0.012 0.000 2.476 71 A HA 0.394 4.714 4.320 -0.000 0.000 0.263 71 A C 0.647 178.250 177.584 0.031 0.000 1.342 71 A CA 0.436 52.503 52.037 0.050 0.000 0.926 71 A CB 0.110 19.130 19.000 0.033 0.000 1.019 71 A HN 0.335 nan 8.150 nan 0.000 0.515 72 A N -0.742 122.075 122.820 -0.004 0.000 2.569 72 A HA 0.444 4.763 4.320 -0.000 0.000 0.284 72 A C 1.066 178.625 177.584 -0.043 0.000 0.948 72 A CA 0.286 52.325 52.037 0.002 0.000 1.007 72 A CB 0.079 19.084 19.000 0.008 0.000 1.232 72 A HN 0.406 nan 8.150 nan 0.000 0.530 73 R N -1.450 118.964 120.500 -0.143 0.000 2.573 73 R HA 0.120 4.460 4.340 -0.000 0.000 0.224 73 R C 0.882 176.994 176.300 -0.313 0.000 0.904 73 R CA 0.232 56.201 56.100 -0.219 0.000 0.995 73 R CB 0.011 30.123 30.300 -0.312 0.000 1.430 73 R HN 0.441 nan 8.270 nan 0.000 0.631 74 H N 0.891 119.992 119.070 0.050 0.000 2.423 74 H HA -0.018 4.538 4.556 -0.000 0.000 0.297 74 H C 1.453 176.837 175.328 0.093 0.000 1.075 74 H CA 1.136 57.225 56.048 0.069 0.000 1.342 74 H CB 0.235 30.033 29.762 0.060 0.000 1.395 74 H HN 0.179 nan 8.280 nan 0.000 0.530 75 K N 0.759 121.246 120.400 0.144 0.000 2.062 75 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 75 K C 2.348 179.037 176.600 0.148 0.000 1.051 75 K CA 0.838 57.239 56.287 0.190 0.000 0.941 75 K CB 0.108 32.699 32.500 0.152 0.000 0.719 75 K HN 0.152 nan 8.250 nan 0.000 0.440 76 A N 1.509 124.369 122.820 0.065 0.000 1.858 76 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 76 A C 1.719 179.328 177.584 0.042 0.000 1.190 76 A CA 2.082 54.138 52.037 0.032 0.000 0.617 76 A CB -0.873 18.126 19.000 -0.001 0.000 0.827 76 A HN 0.484 nan 8.150 nan 0.000 0.443 77 N N -0.734 118.004 118.700 0.063 0.000 2.142 77 N HA -0.076 4.663 4.740 -0.000 0.000 0.186 77 N C 1.631 177.195 175.510 0.089 0.000 1.023 77 N CA 1.167 54.265 53.050 0.080 0.000 0.852 77 N CB -0.168 38.403 38.487 0.140 0.000 0.998 77 N HN 0.396 nan 8.380 nan 0.000 0.424 78 L N 0.892 122.188 121.223 0.122 0.000 2.023 78 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 78 L C 1.939 178.833 176.870 0.040 0.000 1.073 78 L CA 1.799 56.699 54.840 0.100 0.000 0.745 78 L CB -1.043 41.113 42.059 0.161 0.000 0.900 78 L HN 0.072 nan 8.230 nan 0.000 0.435 79 T N 0.221 114.792 114.554 0.029 0.000 2.684 79 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 79 T C 1.925 176.560 174.700 -0.109 0.000 1.036 79 T CA 1.506 63.523 62.100 -0.139 0.000 1.148 79 T CB -0.689 68.043 68.868 -0.226 0.000 0.863 79 T HN 0.521 nan 8.240 nan 0.000 0.436 80 A N 1.249 124.040 122.820 -0.049 0.000 1.883 80 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 80 A C 2.288 179.855 177.584 -0.028 0.000 1.186 80 A CA 2.236 54.252 52.037 -0.037 0.000 0.624 80 A CB -0.918 18.075 19.000 -0.011 0.000 0.822 80 A HN 0.604 nan 8.150 nan 0.000 0.444 81 Q N 0.092 119.887 119.800 -0.008 0.000 1.975 81 Q HA -0.200 4.140 4.340 -0.000 0.000 0.205 81 Q C 2.036 178.024 176.000 -0.019 0.000 0.990 81 Q CA 2.487 58.292 55.803 0.003 0.000 0.845 81 Q CB -0.440 28.318 28.738 0.034 0.000 0.913 81 Q HN 0.827 nan 8.270 nan 0.000 0.420 82 I N -2.151 118.392 120.570 -0.045 0.000 2.614 82 I HA -0.169 4.001 4.170 -0.000 0.000 0.258 82 I C 1.234 177.313 176.117 -0.063 0.000 1.189 82 I CA 1.613 62.878 61.300 -0.059 0.000 1.462 82 I CB -0.586 37.368 38.000 -0.077 0.000 1.092 82 I HN 0.204 nan 8.210 nan 0.000 0.442 83 N N 2.417 121.073 118.700 -0.074 0.000 2.142 83 N HA -0.172 4.567 4.740 -0.000 0.000 0.186 83 N C 1.637 177.118 175.510 -0.048 0.000 1.023 83 N CA 1.733 54.738 53.050 -0.076 0.000 0.852 83 N CB -0.106 38.334 38.487 -0.077 0.000 0.998 83 N HN 0.590 nan 8.380 nan 0.000 0.424 84 K N 0.477 120.856 120.400 -0.034 0.000 2.393 84 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 84 K C 1.076 177.667 176.600 -0.015 0.000 1.026 84 K CA 0.435 56.709 56.287 -0.022 0.000 1.064 84 K CB 0.239 32.730 32.500 -0.014 0.000 0.833 84 K HN 0.146 nan 8.250 nan 0.000 0.521 85 L N 1.163 122.376 121.223 -0.016 0.000 2.607 85 L HA 0.277 4.617 4.340 -0.000 0.000 0.228 85 L C 0.950 177.812 176.870 -0.013 0.000 1.123 85 L CA -0.524 54.311 54.840 -0.008 0.000 0.890 85 L CB 0.223 42.280 42.059 -0.004 0.000 1.103 85 L HN 0.207 nan 8.230 nan 0.000 0.468 86 A N 0.000 122.807 122.820 -0.022 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 86 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486