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 3hct_1_A DATA FIRST_RESID 54 DATA SEQUENCE QGYDVEFDPP LESKYECPIC LMALREAVQT PCGHRFCKAC IIKSIRDAGH DATA SEQUENCE KCPVDNEILL ENQLFPDNFA KREILSLMVK CPNEGCLHKM ELRHLEDHQA DATA SEQUENCE HCEF 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 54 Q HA 0.000 nan 4.340 nan 0.000 0.214 54 Q C 0.000 175.942 176.000 -0.097 0.000 1.003 54 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 54 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 55 G N -0.717 108.041 108.800 -0.070 0.000 2.535 55 G HA2 0.375 4.335 3.960 0.000 0.000 0.282 55 G HA3 0.375 4.335 3.960 0.000 0.000 0.282 55 G C -0.778 174.054 174.900 -0.114 0.000 1.350 55 G CA -0.460 44.563 45.100 -0.127 0.000 1.039 55 G HN 0.172 nan 8.290 nan 0.000 0.509 56 Y N -0.070 120.298 120.300 0.113 0.000 2.584 56 Y HA 0.165 4.716 4.550 0.001 0.000 0.351 56 Y C 0.351 176.341 175.900 0.150 0.000 1.030 56 Y CA -0.119 58.063 58.100 0.136 0.000 1.332 56 Y CB 0.847 39.440 38.460 0.222 0.000 1.148 56 Y HN 0.341 nan 8.280 nan 0.000 0.528 57 D N 4.634 125.162 120.400 0.213 0.000 2.564 57 D HA 0.315 4.955 4.640 0.000 0.000 0.226 57 D C -1.068 175.289 176.300 0.095 0.000 1.149 57 D CA -0.138 53.950 54.000 0.146 0.000 0.994 57 D CB -0.121 40.733 40.800 0.090 0.000 1.029 57 D HN 0.282 nan 8.370 nan 0.000 0.517 58 V N 0.091 120.046 119.914 0.067 0.000 3.147 58 V HA 0.591 4.711 4.120 0.000 0.000 0.306 58 V C -0.642 175.382 176.094 -0.117 0.000 1.209 58 V CA -1.299 60.953 62.300 -0.079 0.000 1.023 58 V CB 1.817 33.506 31.823 -0.224 0.000 1.059 58 V HN 0.329 nan 8.190 nan 0.000 0.435 59 E N 2.175 122.312 120.200 -0.106 0.000 2.229 59 E HA 0.531 4.882 4.350 0.000 0.000 0.283 59 E C -1.302 175.223 176.600 -0.124 0.000 1.030 59 E CA -0.510 55.883 56.400 -0.012 0.000 0.836 59 E CB 1.167 30.885 29.700 0.030 0.000 1.068 59 E HN 0.576 nan 8.360 nan 0.000 0.401 60 F N 1.625 121.590 119.950 0.025 0.000 2.370 60 F HA 0.280 4.806 4.527 -0.002 0.000 0.319 60 F C 0.349 176.159 175.800 0.016 0.000 1.129 60 F CA -0.332 57.677 58.000 0.014 0.000 1.109 60 F CB 1.198 40.209 39.000 0.019 0.000 1.262 60 F HN 0.551 nan 8.300 nan 0.000 0.534 61 D N 1.930 122.445 120.400 0.191 0.000 2.602 61 D HA 0.315 4.955 4.640 0.000 0.000 0.245 61 D C -2.591 173.769 176.300 0.100 0.000 1.325 61 D CA -1.604 52.463 54.000 0.111 0.000 0.952 61 D CB 1.226 42.060 40.800 0.057 0.000 1.317 61 D HN 0.065 nan 8.370 nan 0.000 0.577 62 P HA 0.315 nan 4.420 nan 0.000 0.275 62 P C -2.507 174.863 177.300 0.115 0.000 1.270 62 P CA -1.121 62.028 63.100 0.082 0.000 0.791 62 P CB -0.457 31.275 31.700 0.053 0.000 1.089 63 P HA -0.040 nan 4.420 nan 0.000 0.266 63 P C -0.080 177.260 177.300 0.066 0.000 1.186 63 P CA 0.091 63.251 63.100 0.100 0.000 0.767 63 P CB 0.063 31.799 31.700 0.060 0.000 0.820 64 L N 3.127 124.374 121.223 0.039 0.000 2.513 64 L HA 0.018 4.358 4.340 0.000 0.000 0.272 64 L C 0.404 177.231 176.870 -0.072 0.000 1.187 64 L CA 0.578 55.338 54.840 -0.132 0.000 0.895 64 L CB -0.423 41.471 42.059 -0.275 0.000 1.147 64 L HN 0.340 nan 8.230 nan 0.000 0.483 65 E N 2.797 122.956 120.200 -0.070 0.000 2.392 65 E HA 0.008 4.358 4.350 0.000 0.000 0.264 65 E C 1.115 177.625 176.600 -0.149 0.000 1.024 65 E CA 0.536 56.865 56.400 -0.119 0.000 0.903 65 E CB 0.694 30.270 29.700 -0.207 0.000 0.963 65 E HN 0.863 nan 8.360 nan 0.000 0.432 66 S N 3.675 119.295 115.700 -0.132 0.000 2.400 66 S HA -0.285 4.185 4.470 0.000 0.000 0.232 66 S C 1.699 176.202 174.600 -0.163 0.000 1.025 66 S CA 1.553 59.684 58.200 -0.115 0.000 0.993 66 S CB -0.331 62.816 63.200 -0.089 0.000 0.808 66 S HN 0.640 nan 8.310 nan 0.000 0.478 67 K N 0.399 120.634 120.400 -0.275 0.000 2.160 67 K HA -0.184 4.137 4.320 0.000 0.000 0.206 67 K C 0.986 177.408 176.600 -0.297 0.000 1.047 67 K CA 1.643 57.716 56.287 -0.357 0.000 0.930 67 K CB -0.609 31.550 32.500 -0.569 0.000 0.720 67 K HN 0.524 nan 8.250 nan 0.000 0.450 68 Y N 1.330 121.560 120.300 -0.116 0.000 2.485 68 Y HA 0.291 4.840 4.550 -0.002 0.000 0.260 68 Y C 0.116 175.944 175.900 -0.121 0.000 1.173 68 Y CA -0.902 57.123 58.100 -0.124 0.000 1.252 68 Y CB 0.073 38.432 38.460 -0.167 0.000 1.123 68 Y HN 0.187 nan 8.280 nan 0.000 0.524 69 E N 0.619 120.818 120.200 -0.003 0.000 2.200 69 E HA 0.192 4.542 4.350 0.000 0.000 0.283 69 E C -0.647 175.936 176.600 -0.029 0.000 1.015 69 E CA -0.483 55.911 56.400 -0.011 0.000 0.819 69 E CB 0.968 30.653 29.700 -0.025 0.000 1.081 69 E HN 0.239 nan 8.360 nan 0.000 0.397 70 C N 7.139 126.442 119.300 0.004 0.000 2.629 70 C HA 0.226 4.686 4.460 0.000 0.000 0.410 70 C C -1.476 173.531 174.990 0.029 0.000 1.339 70 C CA -1.604 57.420 59.018 0.009 0.000 1.810 70 C CB -0.083 27.700 27.740 0.072 0.000 2.549 70 C HN 0.695 nan 8.230 nan 0.000 0.589 71 P HA -0.053 nan 4.420 nan 0.000 0.230 71 P C 1.249 178.624 177.300 0.124 0.000 1.158 71 P CA 1.024 64.162 63.100 0.064 0.000 0.769 71 P CB 0.053 31.789 31.700 0.059 0.000 0.807 72 I N -0.799 119.876 120.570 0.175 0.000 2.512 72 I HA -0.075 4.095 4.170 0.000 0.000 0.247 72 I C 2.224 178.381 176.117 0.067 0.000 1.094 72 I CA 1.277 62.646 61.300 0.114 0.000 1.427 72 I CB -1.476 36.589 38.000 0.108 0.000 1.149 72 I HN 0.139 nan 8.210 nan 0.000 0.438 73 C N -0.361 118.980 119.300 0.067 0.000 2.780 73 C HA 0.403 4.863 4.460 0.000 0.000 0.267 73 C C 1.612 176.631 174.990 0.049 0.000 1.266 73 C CA -0.384 58.662 59.018 0.046 0.000 1.709 73 C CB -0.805 26.957 27.740 0.037 0.000 1.975 73 C HN 0.542 nan 8.230 nan 0.000 0.582 74 L N -0.846 120.409 121.223 0.053 0.000 4.496 74 L HA -0.160 4.180 4.340 0.000 0.000 0.419 74 L C -0.102 176.807 176.870 0.066 0.000 1.139 74 L CA 0.584 55.453 54.840 0.049 0.000 0.975 74 L CB -1.878 40.206 42.059 0.043 0.000 2.099 74 L HN 0.448 nan 8.230 nan 0.000 0.818 75 M N -0.325 119.321 119.600 0.077 0.000 2.811 75 M HA 0.668 5.148 4.480 0.000 0.000 0.303 75 M C 0.732 177.109 176.300 0.128 0.000 1.227 75 M CA -0.302 55.070 55.300 0.121 0.000 0.874 75 M CB 1.191 33.861 32.600 0.117 0.000 1.681 75 M HN 0.079 nan 8.290 nan 0.000 0.500 76 A N 1.294 124.246 122.820 0.220 0.000 2.520 76 A HA 0.375 4.695 4.320 0.000 0.000 0.245 76 A C 0.036 177.759 177.584 0.232 0.000 1.072 76 A CA -0.356 51.800 52.037 0.199 0.000 0.761 76 A CB -0.516 18.670 19.000 0.310 0.000 1.004 76 A HN 0.796 nan 8.150 nan 0.000 0.499 77 L N 2.629 123.940 121.223 0.148 0.000 2.667 77 L HA 0.011 4.352 4.340 0.000 0.000 0.278 77 L C 1.168 178.101 176.870 0.105 0.000 1.217 77 L CA 0.568 55.467 54.840 0.099 0.000 0.935 77 L CB -0.168 41.939 42.059 0.080 0.000 1.193 77 L HN 0.750 nan 8.230 nan 0.000 0.493 78 R N 3.876 124.317 120.500 -0.097 0.000 2.265 78 R HA 0.168 4.508 4.340 0.000 0.000 0.328 78 R C -0.167 176.079 176.300 -0.090 0.000 0.969 78 R CA -0.620 55.305 56.100 -0.291 0.000 0.832 78 R CB 0.740 30.691 30.300 -0.583 0.000 1.139 78 R HN 0.592 nan 8.270 nan 0.000 0.457 79 E N 2.214 122.409 120.200 -0.007 0.000 2.246 79 E HA -0.207 4.143 4.350 0.000 0.000 0.211 79 E C -1.302 175.301 176.600 0.005 0.000 1.278 79 E CA 0.816 57.219 56.400 0.004 0.000 0.694 79 E CB -1.210 28.480 29.700 -0.016 0.000 1.166 79 E HN 0.743 nan 8.360 nan 0.000 0.370 80 A N 0.370 123.203 122.820 0.020 0.000 2.565 80 A HA 0.402 4.722 4.320 0.000 0.000 0.237 80 A C 0.617 178.191 177.584 -0.016 0.000 1.053 80 A CA 0.354 52.399 52.037 0.015 0.000 0.755 80 A CB 0.347 19.362 19.000 0.024 0.000 0.980 80 A HN 1.060 nan 8.150 nan 0.000 0.506 81 V N 0.421 120.321 119.914 -0.023 0.000 3.040 81 V HA 0.822 4.942 4.120 0.000 0.000 0.312 81 V C -0.573 175.425 176.094 -0.159 0.000 1.115 81 V CA -0.815 61.426 62.300 -0.098 0.000 0.998 81 V CB 1.495 33.290 31.823 -0.046 0.000 1.042 81 V HN 1.039 nan 8.190 nan 0.000 0.433 82 Q N 0.713 120.235 119.800 -0.464 0.000 2.433 82 Q HA 0.732 5.072 4.340 0.000 0.000 0.279 82 Q C -0.575 175.070 176.000 -0.592 0.000 1.105 82 Q CA -0.455 55.044 55.803 -0.507 0.000 0.815 82 Q CB 2.592 30.959 28.738 -0.618 0.000 1.403 82 Q HN 1.147 nan 8.270 nan 0.000 0.435 83 T N -1.363 113.118 114.554 -0.121 0.000 2.952 83 T HA 0.456 4.806 4.350 0.000 0.000 0.286 83 T C -2.181 172.711 174.700 0.321 0.000 1.024 83 T CA -1.807 60.372 62.100 0.131 0.000 1.029 83 T CB 1.242 70.250 68.868 0.233 0.000 1.094 83 T HN 0.388 nan 8.240 nan 0.000 0.515 84 P HA 0.017 nan 4.420 nan 0.000 0.219 84 P C 1.338 178.751 177.300 0.188 0.000 1.146 84 P CA 0.728 64.008 63.100 0.300 0.000 0.808 84 P CB -0.352 31.464 31.700 0.192 0.000 0.779 85 C N -3.513 115.890 119.300 0.172 0.000 2.551 85 C HA 0.640 5.100 4.460 0.000 0.000 0.284 85 C C 1.794 176.767 174.990 -0.028 0.000 1.329 85 C CA -0.310 58.781 59.018 0.121 0.000 1.683 85 C CB -1.493 26.374 27.740 0.211 0.000 1.730 85 C HN 0.410 nan 8.230 nan 0.000 0.591 86 G N 0.055 108.840 108.800 -0.025 0.000 2.159 86 G HA2 -0.205 3.755 3.960 0.000 0.000 0.256 86 G HA3 -0.205 3.755 3.960 0.000 0.000 0.256 86 G C -0.327 174.350 174.900 -0.370 0.000 0.977 86 G CA 0.431 45.425 45.100 -0.177 0.000 0.652 86 G HN 0.786 nan 8.290 nan 0.000 0.531 87 H N -0.140 118.936 119.070 0.011 0.000 2.472 87 H HA 0.740 5.296 4.556 -0.000 0.000 0.335 87 H C 0.759 175.954 175.328 -0.222 0.000 1.136 87 H CA -0.395 55.585 56.048 -0.112 0.000 1.264 87 H CB 0.839 30.577 29.762 -0.040 0.000 1.486 87 H HN 0.293 nan 8.280 nan 0.000 0.517 88 R N 2.041 122.315 120.500 -0.376 0.000 2.664 88 R HA 0.553 4.893 4.340 0.000 0.000 0.286 88 R C -1.215 174.631 176.300 -0.758 0.000 0.967 88 R CA -0.638 55.242 56.100 -0.366 0.000 0.933 88 R CB 1.349 31.537 30.300 -0.187 0.000 1.146 88 R HN 0.419 nan 8.270 nan 0.000 0.468 89 F N -0.785 119.155 119.950 -0.017 0.000 2.711 89 F HA 0.325 4.854 4.527 0.002 0.000 0.313 89 F C -0.342 175.441 175.800 -0.029 0.000 1.141 89 F CA -0.954 57.036 58.000 -0.017 0.000 0.941 89 F CB 0.996 39.980 39.000 -0.027 0.000 1.349 89 F HN 0.361 nan 8.300 nan 0.000 0.464 90 C N 1.872 121.283 119.300 0.185 0.000 2.644 90 C HA 0.153 4.613 4.460 0.000 0.000 0.417 90 C C 2.140 177.167 174.990 0.062 0.000 1.304 90 C CA -0.454 58.605 59.018 0.067 0.000 2.035 90 C CB 0.661 28.413 27.740 0.020 0.000 2.673 90 C HN 0.944 nan 8.230 nan 0.000 0.602 91 K N 1.975 122.385 120.400 0.018 0.000 2.020 91 K HA -0.192 4.128 4.320 0.000 0.000 0.212 91 K C 2.028 178.616 176.600 -0.020 0.000 1.050 91 K CA 2.029 58.316 56.287 0.000 0.000 0.929 91 K CB -0.297 32.197 32.500 -0.010 0.000 0.714 91 K HN 0.817 nan 8.250 nan 0.000 0.443 92 A N 0.668 123.473 122.820 -0.026 0.000 1.933 92 A HA -0.161 4.159 4.320 0.000 0.000 0.218 92 A C 2.442 180.000 177.584 -0.043 0.000 1.175 92 A CA 1.644 53.659 52.037 -0.036 0.000 0.628 92 A CB -0.901 18.077 19.000 -0.036 0.000 0.814 92 A HN 0.583 nan 8.150 nan 0.000 0.444 93 C N -1.340 117.944 119.300 -0.027 0.000 2.453 93 C HA -0.055 4.405 4.460 0.000 0.000 0.277 93 C C 2.459 177.385 174.990 -0.107 0.000 1.262 93 C CA 1.036 60.034 59.018 -0.032 0.000 1.718 93 C CB -1.200 26.559 27.740 0.032 0.000 2.031 93 C HN 0.691 nan 8.230 nan 0.000 0.480 94 I N 0.798 121.280 120.570 -0.147 0.000 2.394 94 I HA -0.091 4.079 4.170 0.000 0.000 0.251 94 I C 2.094 178.064 176.117 -0.246 0.000 1.136 94 I CA 1.477 62.571 61.300 -0.344 0.000 1.425 94 I CB -0.419 37.325 38.000 -0.427 0.000 1.079 94 I HN 0.291 nan 8.210 nan 0.000 0.425 95 I N 0.275 120.755 120.570 -0.151 0.000 2.179 95 I HA -0.316 3.854 4.170 0.000 0.000 0.242 95 I C 2.517 178.555 176.117 -0.132 0.000 1.088 95 I CA 1.499 62.722 61.300 -0.128 0.000 1.357 95 I CB -0.491 37.463 38.000 -0.077 0.000 1.051 95 I HN 0.217 nan 8.210 nan 0.000 0.409 96 K N 0.526 120.861 120.400 -0.109 0.000 2.026 96 K HA -0.228 4.092 4.320 0.000 0.000 0.208 96 K C 2.373 178.903 176.600 -0.118 0.000 1.048 96 K CA 1.916 58.148 56.287 -0.093 0.000 0.929 96 K CB -0.155 32.305 32.500 -0.067 0.000 0.713 96 K HN 0.104 nan 8.250 nan 0.000 0.439 97 S N 0.562 116.170 115.700 -0.153 0.000 2.370 97 S HA -0.141 4.330 4.470 0.000 0.000 0.226 97 S C 1.922 176.406 174.600 -0.193 0.000 1.033 97 S CA 1.406 59.504 58.200 -0.170 0.000 1.011 97 S CB -0.294 62.764 63.200 -0.238 0.000 0.852 97 S HN 0.357 nan 8.310 nan 0.000 0.457 98 I N 0.921 121.339 120.570 -0.253 0.000 2.208 98 I HA -0.182 3.988 4.170 0.000 0.000 0.245 98 I C 2.826 178.746 176.117 -0.328 0.000 1.097 98 I CA 1.569 62.656 61.300 -0.355 0.000 1.363 98 I CB -0.316 37.424 38.000 -0.432 0.000 1.051 98 I HN 0.325 nan 8.210 nan 0.000 0.413 99 R N 0.535 120.912 120.500 -0.204 0.000 2.115 99 R HA -0.139 4.201 4.340 0.000 0.000 0.226 99 R C 1.349 177.615 176.300 -0.057 0.000 1.100 99 R CA 1.602 57.640 56.100 -0.104 0.000 0.980 99 R CB 0.081 30.340 30.300 -0.067 0.000 0.875 99 R HN 0.301 nan 8.270 nan 0.000 0.445 100 D N -0.867 119.493 120.400 -0.068 0.000 2.380 100 D HA 0.093 4.733 4.640 0.000 0.000 0.212 100 D C 0.894 177.170 176.300 -0.039 0.000 1.021 100 D CA 0.885 54.860 54.000 -0.042 0.000 0.884 100 D CB 0.720 41.496 40.800 -0.040 0.000 1.001 100 D HN 0.303 nan 8.370 nan 0.000 0.506 101 A N 0.036 122.820 122.820 -0.060 0.000 2.390 101 A HA 0.595 4.915 4.320 0.000 0.000 0.232 101 A C 1.020 178.581 177.584 -0.038 0.000 1.233 101 A CA 0.703 52.710 52.037 -0.049 0.000 0.907 101 A CB 0.402 19.364 19.000 -0.063 0.000 0.967 101 A HN 0.229 nan 8.150 nan 0.000 0.512 102 G N -1.176 107.599 108.800 -0.042 0.000 2.570 102 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 102 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 102 G C -0.822 174.050 174.900 -0.046 0.000 1.257 102 G CA -0.700 44.411 45.100 0.018 0.000 0.846 102 G HN 0.435 nan 8.290 nan 0.000 0.627 103 H N 1.477 120.528 119.070 -0.031 0.000 3.220 103 H HA 0.483 5.039 4.556 0.000 0.000 0.225 103 H C 0.734 176.048 175.328 -0.024 0.000 1.869 103 H CA 0.772 56.803 56.048 -0.029 0.000 1.428 103 H CB 0.067 29.820 29.762 -0.016 0.000 1.792 103 H HN 0.474 nan 8.280 nan 0.000 0.595 104 K N 0.176 120.569 120.400 -0.011 0.000 2.532 104 K HA 0.284 4.604 4.320 0.000 0.000 0.265 104 K C -0.933 175.636 176.600 -0.052 0.000 0.948 104 K CA -0.928 55.356 56.287 -0.004 0.000 0.842 104 K CB 2.599 35.102 32.500 0.005 0.000 1.392 104 K HN 0.260 nan 8.250 nan 0.000 0.436 105 C N 4.244 123.539 119.300 -0.009 0.000 2.555 105 C HA 0.223 4.683 4.460 0.000 0.000 0.385 105 C C -0.803 174.175 174.990 -0.020 0.000 1.296 105 C CA -1.789 57.226 59.018 -0.004 0.000 1.757 105 C CB -0.191 27.620 27.740 0.117 0.000 2.445 105 C HN 0.628 nan 8.230 nan 0.000 0.571 106 P HA -0.113 nan 4.420 nan 0.000 0.221 106 P C 1.499 178.793 177.300 -0.009 0.000 1.145 106 P CA 1.415 64.501 63.100 -0.024 0.000 0.795 106 P CB 0.081 31.762 31.700 -0.031 0.000 0.775 107 V N 1.848 121.741 119.914 -0.035 0.000 2.323 107 V HA -0.151 3.970 4.120 0.000 0.000 0.244 107 V C 1.845 177.834 176.094 -0.173 0.000 1.041 107 V CA 2.528 64.709 62.300 -0.198 0.000 1.025 107 V CB -1.079 30.363 31.823 -0.635 0.000 0.656 107 V HN 0.254 nan 8.190 nan 0.000 0.451 108 D N -2.788 117.528 120.400 -0.139 0.000 2.469 108 D HA 0.069 4.709 4.640 0.000 0.000 0.213 108 D C 0.595 176.901 176.300 0.010 0.000 1.135 108 D CA -0.085 53.898 54.000 -0.029 0.000 0.834 108 D CB -0.347 40.485 40.800 0.053 0.000 1.009 108 D HN 0.282 nan 8.370 nan 0.000 0.507 109 N N 0.564 119.266 118.700 0.003 0.000 2.800 109 N HA -0.144 4.596 4.740 0.000 0.000 0.250 109 N C -0.776 174.754 175.510 0.032 0.000 1.078 109 N CA 0.755 53.813 53.050 0.014 0.000 0.804 109 N CB -0.844 37.650 38.487 0.011 0.000 1.135 109 N HN 0.460 nan 8.380 nan 0.000 0.565 110 E N 0.954 121.186 120.200 0.053 0.000 2.383 110 E HA 0.138 4.488 4.350 0.000 0.000 0.264 110 E C 1.012 177.648 176.600 0.061 0.000 1.050 110 E CA -0.447 55.993 56.400 0.066 0.000 0.896 110 E CB 1.307 31.067 29.700 0.098 0.000 0.982 110 E HN 0.346 nan 8.360 nan 0.000 0.424 111 I N 2.852 123.457 120.570 0.060 0.000 2.775 111 I HA -0.080 4.091 4.170 0.000 0.000 0.290 111 I C -0.889 175.274 176.117 0.077 0.000 1.203 111 I CA 0.069 61.408 61.300 0.064 0.000 1.433 111 I CB 0.212 38.246 38.000 0.056 0.000 1.354 111 I HN 0.231 nan 8.210 nan 0.000 0.579 112 L N 8.541 129.814 121.223 0.084 0.000 2.438 112 L HA 0.547 4.887 4.340 0.000 0.000 0.270 112 L C -1.400 175.536 176.870 0.109 0.000 0.972 112 L CA -0.369 54.517 54.840 0.075 0.000 0.831 112 L CB 1.704 43.776 42.059 0.021 0.000 1.273 112 L HN 0.524 nan 8.230 nan 0.000 0.405 113 L N 3.500 124.794 121.223 0.119 0.000 2.330 113 L HA 0.528 4.868 4.340 0.000 0.000 0.271 113 L C 1.139 178.069 176.870 0.100 0.000 1.013 113 L CA -0.623 54.318 54.840 0.167 0.000 0.816 113 L CB 1.749 43.886 42.059 0.130 0.000 1.287 113 L HN 0.692 nan 8.230 nan 0.000 0.435 114 E N 1.509 121.766 120.200 0.095 0.000 2.118 114 E HA -0.253 4.097 4.350 0.000 0.000 0.195 114 E C 1.442 178.080 176.600 0.064 0.000 0.992 114 E CA 2.102 58.530 56.400 0.047 0.000 0.804 114 E CB 0.147 29.873 29.700 0.043 0.000 0.741 114 E HN 0.830 nan 8.360 nan 0.000 0.458 115 N N -0.238 118.506 118.700 0.074 0.000 2.573 115 N HA -0.165 4.575 4.740 0.000 0.000 0.187 115 N C 1.154 176.721 175.510 0.095 0.000 1.107 115 N CA 0.835 53.928 53.050 0.072 0.000 0.918 115 N CB -0.008 38.513 38.487 0.056 0.000 0.966 115 N HN 0.245 nan 8.380 nan 0.000 0.448 116 Q N -0.307 119.562 119.800 0.115 0.000 2.356 116 Q HA 0.261 4.602 4.340 0.000 0.000 0.205 116 Q C -0.242 175.923 176.000 0.275 0.000 0.901 116 Q CA -0.148 55.756 55.803 0.168 0.000 0.938 116 Q CB 0.486 29.312 28.738 0.146 0.000 1.081 116 Q HN 0.429 nan 8.270 nan 0.000 0.517 117 L N 2.082 123.418 121.223 0.188 0.000 2.367 117 L HA 0.279 4.619 4.340 0.000 0.000 0.275 117 L C -0.444 176.568 176.870 0.237 0.000 1.129 117 L CA -0.499 54.427 54.840 0.144 0.000 0.839 117 L CB 0.084 42.172 42.059 0.048 0.000 1.133 117 L HN 0.034 nan 8.230 nan 0.000 0.453 118 F N 1.978 121.958 119.950 0.051 0.000 2.576 118 F HA 0.741 5.268 4.527 -0.000 0.000 0.313 118 F C -2.788 173.033 175.800 0.035 0.000 1.078 118 F CA -3.702 54.320 58.000 0.036 0.000 0.921 118 F CB 0.279 39.299 39.000 0.034 0.000 1.232 118 F HN 0.171 nan 8.300 nan 0.000 0.459 119 P HA 0.056 nan 4.420 nan 0.000 0.266 119 P C -0.755 176.543 177.300 -0.004 0.000 1.195 119 P CA 0.249 63.359 63.100 0.016 0.000 0.768 119 P CB 0.497 32.213 31.700 0.027 0.000 0.838 120 D N 2.378 122.747 120.400 -0.050 0.000 2.634 120 D HA 0.089 4.729 4.640 0.000 0.000 0.318 120 D C 0.438 176.710 176.300 -0.047 0.000 1.226 120 D CA -0.262 53.726 54.000 -0.020 0.000 0.899 120 D CB -0.575 40.214 40.800 -0.018 0.000 1.025 120 D HN 0.034 nan 8.370 nan 0.000 0.501 121 N N 0.507 119.107 118.700 -0.165 0.000 2.348 121 N HA -0.131 4.609 4.740 0.000 0.000 0.185 121 N C 1.419 176.817 175.510 -0.186 0.000 1.019 121 N CA 0.746 53.669 53.050 -0.213 0.000 0.880 121 N CB -0.135 38.164 38.487 -0.314 0.000 0.965 121 N HN 0.452 nan 8.380 nan 0.000 0.437 122 F N 0.884 120.853 119.950 0.031 0.000 2.113 122 F HA -0.078 4.449 4.527 0.001 0.000 0.297 122 F C 2.441 178.247 175.800 0.010 0.000 1.103 122 F CA 0.887 58.903 58.000 0.026 0.000 1.248 122 F CB -0.325 38.701 39.000 0.044 0.000 0.999 122 F HN 0.024 nan 8.300 nan 0.000 0.475 123 A N 0.175 123.117 122.820 0.203 0.000 1.898 123 A HA -0.224 4.096 4.320 0.000 0.000 0.216 123 A C 2.154 179.710 177.584 -0.046 0.000 1.181 123 A CA 1.817 53.916 52.037 0.104 0.000 0.620 123 A CB -0.771 18.317 19.000 0.148 0.000 0.819 123 A HN 0.352 nan 8.150 nan 0.000 0.442 124 K N -0.255 120.139 120.400 -0.011 0.000 2.032 124 K HA -0.230 4.090 4.320 0.000 0.000 0.209 124 K C 2.304 178.873 176.600 -0.052 0.000 1.048 124 K CA 1.794 58.068 56.287 -0.021 0.000 0.927 124 K CB -0.232 32.265 32.500 -0.006 0.000 0.712 124 K HN 0.435 nan 8.250 nan 0.000 0.441 125 R N 0.768 121.247 120.500 -0.034 0.000 2.073 125 R HA -0.149 4.192 4.340 0.000 0.000 0.234 125 R C 1.952 178.208 176.300 -0.075 0.000 1.134 125 R CA 2.052 58.132 56.100 -0.033 0.000 0.952 125 R CB -0.073 30.239 30.300 0.020 0.000 0.850 125 R HN 0.356 nan 8.270 nan 0.000 0.433 126 E N 0.281 120.422 120.200 -0.098 0.000 2.051 126 E HA -0.215 4.135 4.350 0.000 0.000 0.192 126 E C 2.133 178.543 176.600 -0.317 0.000 0.991 126 E CA 1.601 57.893 56.400 -0.179 0.000 0.799 126 E CB -0.200 29.385 29.700 -0.191 0.000 0.748 126 E HN 0.410 nan 8.360 nan 0.000 0.449 127 I N 1.191 121.496 120.570 -0.442 0.000 2.163 127 I HA -0.294 3.876 4.170 0.000 0.000 0.243 127 I C 2.366 178.352 176.117 -0.219 0.000 1.085 127 I CA 1.114 62.171 61.300 -0.405 0.000 1.347 127 I CB -0.214 37.599 38.000 -0.313 0.000 1.044 127 I HN 0.107 nan 8.210 nan 0.000 0.408 128 L N -0.241 120.867 121.223 -0.192 0.000 2.353 128 L HA -0.165 4.175 4.340 0.000 0.000 0.220 128 L C 2.019 178.779 176.870 -0.183 0.000 1.133 128 L CA 0.859 55.584 54.840 -0.192 0.000 0.798 128 L CB -0.361 41.616 42.059 -0.136 0.000 0.922 128 L HN 0.154 nan 8.230 nan 0.000 0.445 129 S N -0.665 114.946 115.700 -0.149 0.000 2.556 129 S HA 0.261 4.731 4.470 0.000 0.000 0.216 129 S C 0.684 175.236 174.600 -0.081 0.000 0.970 129 S CA -0.282 57.842 58.200 -0.127 0.000 0.912 129 S CB 0.088 63.233 63.200 -0.093 0.000 0.790 129 S HN 0.146 nan 8.310 nan 0.000 0.504 130 L N 2.173 123.369 121.223 -0.045 0.000 2.417 130 L HA 0.283 4.623 4.340 0.000 0.000 0.268 130 L C 0.360 177.267 176.870 0.062 0.000 1.158 130 L CA -0.270 54.606 54.840 0.061 0.000 0.819 130 L CB 0.253 42.425 42.059 0.189 0.000 1.112 130 L HN 0.130 nan 8.230 nan 0.000 0.458 131 M N 2.873 122.516 119.600 0.070 0.000 2.200 131 M HA 0.302 4.782 4.480 0.000 0.000 0.355 131 M C -0.267 176.019 176.300 -0.024 0.000 1.283 131 M CA -0.023 55.282 55.300 0.009 0.000 1.124 131 M CB 0.946 33.554 32.600 0.014 0.000 1.625 131 M HN 0.264 nan 8.290 nan 0.000 0.463 132 V N 3.521 123.356 119.914 -0.132 0.000 3.074 132 V HA 0.558 4.678 4.120 0.000 0.000 0.314 132 V C -0.192 175.823 176.094 -0.132 0.000 1.117 132 V CA -1.109 61.039 62.300 -0.252 0.000 1.014 132 V CB 2.974 34.535 31.823 -0.436 0.000 1.057 132 V HN 0.720 nan 8.190 nan 0.000 0.438 133 K N 0.182 120.510 120.400 -0.119 0.000 2.267 133 K HA 0.511 4.831 4.320 0.000 0.000 0.246 133 K C -0.742 175.850 176.600 -0.013 0.000 0.954 133 K CA -0.537 55.728 56.287 -0.037 0.000 0.824 133 K CB 2.021 34.512 32.500 -0.015 0.000 1.167 133 K HN 0.779 nan 8.250 nan 0.000 0.431 134 C N 3.977 123.307 119.300 0.050 0.000 2.596 134 C HA 0.084 4.544 4.460 0.000 0.000 0.414 134 C C -1.288 173.718 174.990 0.026 0.000 1.396 134 C CA -1.130 57.930 59.018 0.069 0.000 1.698 134 C CB -0.492 27.316 27.740 0.114 0.000 2.572 134 C HN 0.591 nan 8.230 nan 0.000 0.604 135 P HA 0.135 nan 4.420 nan 0.000 0.228 135 P C -0.594 176.716 177.300 0.018 0.000 1.748 135 P CA 0.685 63.792 63.100 0.012 0.000 0.909 135 P CB -0.467 31.240 31.700 0.011 0.000 1.882 136 N N 1.156 119.868 118.700 0.020 0.000 3.993 136 N HA -0.004 4.736 4.740 0.000 0.000 0.204 136 N C -0.964 174.562 175.510 0.026 0.000 1.071 136 N CA -0.320 52.746 53.050 0.025 0.000 1.076 136 N CB 1.609 40.115 38.487 0.031 0.000 1.644 136 N HN 0.183 nan 8.380 nan 0.000 0.650 137 E N 1.508 121.724 120.200 0.028 0.000 2.418 137 E HA 0.434 4.784 4.350 0.000 0.000 0.261 137 E C 0.911 177.528 176.600 0.028 0.000 1.070 137 E CA 0.462 56.877 56.400 0.025 0.000 0.931 137 E CB 0.593 30.308 29.700 0.024 0.000 0.954 137 E HN 0.808 nan 8.360 nan 0.000 0.439 138 G N 1.483 110.294 108.800 0.018 0.000 2.905 138 G HA2 -0.278 3.682 3.960 0.000 0.000 0.199 138 G HA3 -0.278 3.682 3.960 0.000 0.000 0.199 138 G C 0.130 175.021 174.900 -0.015 0.000 1.370 138 G CA -0.206 44.900 45.100 0.009 0.000 0.966 138 G HN 0.884 nan 8.290 nan 0.000 0.522 139 C N 1.279 120.572 119.300 -0.013 0.000 2.539 139 C HA 0.760 5.220 4.460 0.000 0.000 0.392 139 C C 1.765 176.757 174.990 0.002 0.000 1.269 139 C CA 0.720 59.727 59.018 -0.019 0.000 2.250 139 C CB 0.898 28.657 27.740 0.033 0.000 2.584 139 C HN 0.945 nan 8.230 nan 0.000 0.589 140 L N 3.440 124.651 121.223 -0.020 0.000 2.817 140 L HA 0.419 4.759 4.340 0.000 0.000 0.248 140 L C 0.826 177.759 176.870 0.106 0.000 1.133 140 L CA 0.498 55.352 54.840 0.024 0.000 0.935 140 L CB -0.841 41.220 42.059 0.003 0.000 1.266 140 L HN 0.819 nan 8.230 nan 0.000 0.535 141 H N 1.261 120.337 119.070 0.010 0.000 2.790 141 H HA 0.276 4.832 4.556 0.000 0.000 0.358 141 H C -0.390 174.907 175.328 -0.052 0.000 1.103 141 H CA 0.091 56.113 56.048 -0.043 0.000 1.426 141 H CB 0.695 30.387 29.762 -0.117 0.000 1.424 141 H HN 0.107 nan 8.280 nan 0.000 0.599 142 K N 3.773 124.182 120.400 0.014 0.000 2.422 142 K HA 0.393 4.713 4.320 0.000 0.000 0.251 142 K C -0.650 175.894 176.600 -0.095 0.000 0.933 142 K CA -0.883 55.384 56.287 -0.033 0.000 0.798 142 K CB 2.188 34.677 32.500 -0.019 0.000 1.238 142 K HN 0.437 nan 8.250 nan 0.000 0.428 143 M N -0.718 118.832 119.600 -0.084 0.000 2.683 143 M HA 0.431 4.911 4.480 0.000 0.000 0.274 143 M C -1.035 175.223 176.300 -0.070 0.000 1.272 143 M CA -0.768 54.488 55.300 -0.073 0.000 0.833 143 M CB 1.157 33.716 32.600 -0.069 0.000 1.708 143 M HN 0.446 nan 8.290 nan 0.000 0.463 144 E N 1.263 121.419 120.200 -0.073 0.000 2.414 144 E HA 0.047 4.397 4.350 0.000 0.000 0.263 144 E C 0.769 177.258 176.600 -0.185 0.000 1.000 144 E CA -0.269 56.036 56.400 -0.158 0.000 0.914 144 E CB 1.145 30.673 29.700 -0.287 0.000 0.948 144 E HN 0.601 nan 8.360 nan 0.000 0.444 145 L N 5.279 126.387 121.223 -0.191 0.000 2.103 145 L HA -0.277 4.063 4.340 0.000 0.000 0.215 145 L C 2.336 179.085 176.870 -0.202 0.000 1.080 145 L CA 2.061 56.760 54.840 -0.234 0.000 0.764 145 L CB -0.462 41.416 42.059 -0.302 0.000 0.890 145 L HN 0.561 nan 8.230 nan 0.000 0.435 146 R N -1.891 118.466 120.500 -0.238 0.000 2.285 146 R HA -0.115 4.225 4.340 0.000 0.000 0.213 146 R C 1.022 177.309 176.300 -0.020 0.000 1.068 146 R CA 1.739 57.736 56.100 -0.172 0.000 1.004 146 R CB -0.886 29.271 30.300 -0.239 0.000 0.873 146 R HN 0.604 nan 8.270 nan 0.000 0.467 147 H N -0.417 118.628 119.070 -0.042 0.000 2.542 147 H HA 0.117 4.673 4.556 0.000 0.000 0.283 147 H C 1.239 176.568 175.328 0.002 0.000 1.059 147 H CA -0.510 55.526 56.048 -0.021 0.000 1.162 147 H CB 0.776 30.512 29.762 -0.042 0.000 1.539 147 H HN 0.051 nan 8.280 nan 0.000 0.543 148 L N 1.257 122.539 121.223 0.098 0.000 2.109 148 L HA -0.065 4.275 4.340 0.000 0.000 0.207 148 L C 2.212 179.160 176.870 0.130 0.000 1.086 148 L CA 1.601 56.497 54.840 0.095 0.000 0.760 148 L CB -0.145 41.924 42.059 0.018 0.000 0.910 148 L HN 0.089 nan 8.230 nan 0.000 0.437 149 E N 0.292 120.555 120.200 0.105 0.000 2.065 149 E HA -0.331 4.019 4.350 0.000 0.000 0.201 149 E C 1.706 178.377 176.600 0.119 0.000 1.016 149 E CA 1.905 58.362 56.400 0.096 0.000 0.818 149 E CB -0.472 29.277 29.700 0.081 0.000 0.749 149 E HN 0.621 nan 8.360 nan 0.000 0.453 150 D N -1.991 118.494 120.400 0.142 0.000 2.407 150 D HA -0.145 4.495 4.640 0.000 0.000 0.234 150 D C 0.438 176.926 176.300 0.313 0.000 1.029 150 D CA 0.648 54.761 54.000 0.188 0.000 0.937 150 D CB -0.017 40.871 40.800 0.148 0.000 0.882 150 D HN 0.232 nan 8.370 nan 0.000 0.531 151 H N -1.568 117.567 119.070 0.107 0.000 2.865 151 H HA 0.258 4.815 4.556 0.001 0.000 0.247 151 H C 0.963 176.325 175.328 0.056 0.000 1.181 151 H CA -0.066 56.026 56.048 0.074 0.000 0.975 151 H CB 0.309 30.099 29.762 0.046 0.000 1.899 151 H HN -0.046 nan 8.280 nan 0.000 0.651 152 Q N 0.157 119.992 119.800 0.059 0.000 2.263 152 Q HA 0.367 4.707 4.340 0.000 0.000 0.196 152 Q C 1.294 177.287 176.000 -0.012 0.000 0.965 152 Q CA 1.508 57.319 55.803 0.012 0.000 0.851 152 Q CB 0.246 29.010 28.738 0.043 0.000 0.948 152 Q HN 0.295 nan 8.270 nan 0.000 0.516 153 A N -0.941 121.892 122.820 0.022 0.000 2.535 153 A HA 0.165 4.485 4.320 0.000 0.000 0.273 153 A C 0.098 177.716 177.584 0.056 0.000 1.267 153 A CA -0.267 51.781 52.037 0.018 0.000 0.940 153 A CB -0.505 18.505 19.000 0.016 0.000 1.101 153 A HN 0.527 nan 8.150 nan 0.000 0.521 154 H N -0.701 118.330 119.070 -0.065 0.000 2.655 154 H HA 0.409 4.965 4.556 0.000 0.000 0.309 154 H C -0.260 175.009 175.328 -0.098 0.000 1.180 154 H CA -0.330 55.688 56.048 -0.051 0.000 1.087 154 H CB -0.081 29.681 29.762 -0.001 0.000 1.494 154 H HN 0.527 nan 8.280 nan 0.000 0.515 155 C N -1.177 118.105 119.300 -0.029 0.000 3.832 155 C HA 0.230 4.690 4.460 0.000 0.000 0.330 155 C C 1.477 176.378 174.990 -0.148 0.000 4.417 155 C CA -0.662 58.263 59.018 -0.155 0.000 1.552 155 C CB 1.452 29.039 27.740 -0.255 0.000 5.028 155 C HN 0.588 nan 8.230 nan 0.000 0.530 156 E N 0.100 120.133 120.200 -0.278 0.000 2.156 156 E HA 0.230 4.580 4.350 0.000 0.000 0.225 156 E C -0.413 176.053 176.600 -0.222 0.000 0.906 156 E CA 0.839 57.032 56.400 -0.345 0.000 0.988 156 E CB -0.090 29.186 29.700 -0.706 0.000 1.151 156 E HN 0.570 nan 8.360 nan 0.000 0.504 157 F N 0.000 119.935 119.950 -0.025 0.000 2.286 157 F HA 0.000 4.527 4.527 0.000 0.000 0.279 157 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 157 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 157 F HN 0.000 nan 8.300 nan 0.000 0.574