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 3ny3_1_A DATA FIRST_RESID 98 DATA SEQUENCE LCGRVFKVGE PTYSCRDCAV DPTCVLCMEC FLGSIHRDHR YRMTTSGGGG DATA SEQUENCE FCDCGDTEAW KEGPYCQKHE 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 98 L HA 0.000 nan 4.340 nan 0.000 0.000 98 L C 0.000 176.710 176.870 -0.267 0.000 0.000 98 L CA 0.000 54.787 54.840 -0.088 0.000 0.000 98 L CB 0.000 42.022 42.059 -0.062 0.000 0.000 99 C N 0.809 119.740 119.300 -0.616 0.000 2.440 99 C HA 0.253 4.781 4.460 0.112 0.000 0.282 99 C C 2.355 177.229 174.990 -0.193 0.000 1.223 99 C CA 2.540 61.245 59.018 -0.521 0.000 1.744 99 C CB -1.549 25.900 27.740 -0.485 0.000 2.061 99 C HN 2.156 nan 8.230 nan 0.000 0.456 100 G N 0.425 109.138 108.800 -0.145 0.000 2.196 100 G HA2 -0.327 3.701 3.960 0.112 0.000 0.268 100 G HA3 -0.327 3.701 3.960 0.112 0.000 0.268 100 G C 0.456 175.292 174.900 -0.106 0.000 0.975 100 G CA 0.682 45.710 45.100 -0.120 0.000 0.648 100 G HN 0.996 nan 8.290 nan 0.000 0.538 101 R N 0.309 120.740 120.500 -0.115 0.000 2.537 101 R HA 0.276 4.683 4.340 0.112 0.000 0.281 101 R C 0.228 176.358 176.300 -0.283 0.000 0.988 101 R CA 0.078 56.084 56.100 -0.155 0.000 1.077 101 R CB 0.246 30.471 30.300 -0.125 0.000 0.932 101 R HN 0.103 nan 8.270 nan 0.000 0.409 102 V N 6.813 126.616 119.914 -0.184 0.000 2.461 102 V HA 0.151 4.339 4.120 0.112 0.000 0.275 102 V C 0.032 176.029 176.094 -0.162 0.000 1.047 102 V CA -0.279 61.924 62.300 -0.161 0.000 0.955 102 V CB 0.541 32.348 31.823 -0.027 0.000 0.988 102 V HN 0.506 nan 8.190 nan 0.000 0.471 103 F N 4.025 124.024 119.950 0.081 0.000 2.471 103 F HA 0.350 4.942 4.527 0.108 0.000 0.353 103 F C 0.834 176.656 175.800 0.037 0.000 1.113 103 F CA -0.181 57.849 58.000 0.050 0.000 1.262 103 F CB 0.331 39.347 39.000 0.027 0.000 1.146 103 F HN 0.375 nan 8.300 nan 0.000 0.578 104 K N 1.160 121.704 120.400 0.241 0.000 2.139 104 K HA 0.527 4.914 4.320 0.112 0.000 0.243 104 K C -0.955 175.706 176.600 0.102 0.000 0.983 104 K CA -1.134 55.234 56.287 0.134 0.000 0.890 104 K CB 1.610 34.169 32.500 0.098 0.000 1.090 104 K HN 0.234 nan 8.250 nan 0.000 0.445 105 V N 2.042 121.994 119.914 0.064 0.000 2.584 105 V HA 0.009 4.197 4.120 0.112 0.000 0.303 105 V C 1.356 177.464 176.094 0.024 0.000 1.035 105 V CA 1.794 64.115 62.300 0.035 0.000 1.172 105 V CB -0.084 31.755 31.823 0.026 0.000 0.896 105 V HN 1.157 nan 8.190 nan 0.000 0.486 106 G N 3.456 112.256 108.800 0.000 0.000 2.195 106 G HA2 -0.250 3.777 3.960 0.112 0.000 0.246 106 G HA3 -0.250 3.777 3.960 0.112 0.000 0.246 106 G C 0.222 175.112 174.900 -0.017 0.000 0.984 106 G CA 0.272 45.365 45.100 -0.012 0.000 0.633 106 G HN 0.801 nan 8.290 nan 0.000 0.525 107 E N 1.820 122.020 120.200 -0.001 0.000 2.360 107 E HA 0.431 4.848 4.350 0.112 0.000 0.269 107 E C -2.238 174.309 176.600 -0.088 0.000 1.022 107 E CA -1.799 54.610 56.400 0.014 0.000 0.887 107 E CB 0.873 30.645 29.700 0.119 0.000 0.990 107 E HN 0.182 nan 8.360 nan 0.000 0.426 108 P HA 0.057 nan 4.420 nan 0.000 0.271 108 P C -1.078 176.019 177.300 -0.338 0.000 1.216 108 P CA -0.093 62.860 63.100 -0.245 0.000 0.771 108 P CB 1.066 32.678 31.700 -0.146 0.000 0.864 109 T N 0.357 114.555 114.554 -0.593 0.000 2.907 109 T HA 0.661 5.078 4.350 0.112 0.000 0.292 109 T C -1.318 172.970 174.700 -0.685 0.000 1.043 109 T CA -0.668 61.086 62.100 -0.578 0.000 1.003 109 T CB 0.861 69.189 68.868 -0.900 0.000 1.084 109 T HN 0.134 nan 8.240 nan 0.000 0.483 110 Y N 0.292 120.455 120.300 -0.229 0.000 2.425 110 Y HA 0.715 5.330 4.550 0.107 0.000 0.344 110 Y C 0.571 176.441 175.900 -0.049 0.000 0.969 110 Y CA -0.731 57.191 58.100 -0.296 0.000 1.052 110 Y CB 2.649 40.629 38.460 -0.800 0.000 1.215 110 Y HN 0.894 nan 8.280 nan 0.000 0.451 111 S N 0.978 116.763 115.700 0.142 0.000 2.677 111 S HA 0.665 5.203 4.470 0.112 0.000 0.304 111 S C -1.481 173.308 174.600 0.316 0.000 1.108 111 S CA -0.551 57.811 58.200 0.269 0.000 0.944 111 S CB 1.254 64.535 63.200 0.135 0.000 1.127 111 S HN 0.805 nan 8.310 nan 0.000 0.511 112 C N 2.796 122.322 119.300 0.377 0.000 2.319 112 C HA 0.579 5.106 4.460 0.112 0.000 0.323 112 C C 1.429 176.577 174.990 0.263 0.000 1.277 112 C CA -0.608 58.622 59.018 0.353 0.000 1.517 112 C CB -0.314 27.607 27.740 0.301 0.000 2.206 112 C HN 1.117 nan 8.230 nan 0.000 0.486 113 R N 1.827 122.451 120.500 0.206 0.000 2.148 113 R HA -0.062 4.346 4.340 0.112 0.000 0.227 113 R C 1.085 177.453 176.300 0.113 0.000 1.103 113 R CA 1.506 57.679 56.100 0.121 0.000 0.983 113 R CB 0.115 30.462 30.300 0.078 0.000 0.874 113 R HN 0.737 nan 8.270 nan 0.000 0.451 114 D N -0.484 120.007 120.400 0.152 0.000 2.162 114 D HA -0.051 4.657 4.640 0.112 0.000 0.203 114 D C 1.415 177.798 176.300 0.139 0.000 0.967 114 D CA 1.034 55.093 54.000 0.100 0.000 0.840 114 D CB 0.155 40.962 40.800 0.012 0.000 0.972 114 D HN 0.267 nan 8.370 nan 0.000 0.482 115 C N 0.509 119.957 119.300 0.247 0.000 3.097 115 C HA 0.512 5.040 4.460 0.112 0.000 0.335 115 C C 1.147 176.314 174.990 0.295 0.000 1.283 115 C CA -0.821 58.387 59.018 0.317 0.000 1.778 115 C CB -0.278 27.771 27.740 0.516 0.000 2.365 115 C HN 0.194 nan 8.230 nan 0.000 0.627 116 A N 1.162 124.111 122.820 0.215 0.000 2.520 116 A HA 0.364 4.751 4.320 0.112 0.000 0.245 116 A C 1.276 178.784 177.584 -0.128 0.000 1.072 116 A CA 0.290 52.262 52.037 -0.108 0.000 0.761 116 A CB 0.303 19.226 19.000 -0.128 0.000 1.004 116 A HN 0.237 nan 8.150 nan 0.000 0.499 117 V N 1.887 121.652 119.914 -0.248 0.000 2.427 117 V HA -0.056 4.132 4.120 0.112 0.000 0.248 117 V C 0.800 176.812 176.094 -0.137 0.000 1.051 117 V CA 2.409 64.616 62.300 -0.155 0.000 1.048 117 V CB -1.095 30.624 31.823 -0.173 0.000 0.666 117 V HN 1.118 nan 8.190 nan 0.000 0.456 118 D N -3.237 117.050 120.400 -0.188 0.000 2.643 118 D HA 0.300 5.007 4.640 0.112 0.000 0.283 118 D C -2.650 173.560 176.300 -0.151 0.000 1.242 118 D CA -1.630 52.287 54.000 -0.138 0.000 0.863 118 D CB 0.941 41.670 40.800 -0.119 0.000 1.382 118 D HN -0.165 nan 8.370 nan 0.000 0.444 119 P HA 0.004 nan 4.420 nan 0.000 0.230 119 P C 1.040 178.271 177.300 -0.115 0.000 1.158 119 P CA 1.263 64.306 63.100 -0.094 0.000 0.769 119 P CB -0.070 31.588 31.700 -0.070 0.000 0.807 120 T N -4.727 109.744 114.554 -0.138 0.000 3.100 120 T HA 0.017 4.434 4.350 0.112 0.000 0.253 120 T C 0.672 175.256 174.700 -0.192 0.000 1.118 120 T CA -0.074 61.938 62.100 -0.148 0.000 1.058 120 T CB -1.291 67.493 68.868 -0.140 0.000 0.953 120 T HN -0.038 nan 8.240 nan 0.000 0.515 121 C N 2.348 121.489 119.300 -0.264 0.000 2.566 121 C HA 0.757 5.285 4.460 0.112 0.000 0.393 121 C C 0.436 175.318 174.990 -0.179 0.000 1.309 121 C CA -0.966 57.803 59.018 -0.415 0.000 1.801 121 C CB -0.751 26.470 27.740 -0.865 0.000 2.493 121 C HN 0.492 nan 8.230 nan 0.000 0.575 122 V N 5.884 125.848 119.914 0.082 0.000 3.114 122 V HA 0.721 4.909 4.120 0.112 0.000 0.308 122 V C -1.302 175.112 176.094 0.533 0.000 1.168 122 V CA -0.595 61.886 62.300 0.301 0.000 1.015 122 V CB 2.209 34.093 31.823 0.101 0.000 1.050 122 V HN 0.797 nan 8.190 nan 0.000 0.433 123 L N 4.547 126.059 121.223 0.482 0.000 2.381 123 L HA 0.630 5.038 4.340 0.112 0.000 0.268 123 L C 0.170 177.354 176.870 0.524 0.000 0.997 123 L CA -0.718 54.397 54.840 0.458 0.000 0.818 123 L CB 1.876 44.127 42.059 0.320 0.000 1.310 123 L HN 1.008 nan 8.230 nan 0.000 0.416 124 C N 0.674 120.301 119.300 0.545 0.000 2.705 124 C HA 0.164 4.692 4.460 0.112 0.000 0.365 124 C C 1.861 177.107 174.990 0.426 0.000 1.353 124 C CA -0.533 58.828 59.018 0.572 0.000 2.339 124 C CB 0.439 28.412 27.740 0.388 0.000 2.576 124 C HN 1.078 nan 8.230 nan 0.000 0.716 125 M N 0.364 120.197 119.600 0.387 0.000 2.132 125 M HA -0.108 4.439 4.480 0.112 0.000 0.263 125 M C 2.405 178.812 176.300 0.179 0.000 1.065 125 M CA 2.322 57.810 55.300 0.314 0.000 1.122 125 M CB -0.659 32.123 32.600 0.303 0.000 1.365 125 M HN 1.006 nan 8.290 nan 0.000 0.411 126 E N -0.246 120.052 120.200 0.163 0.000 2.051 126 E HA -0.221 4.196 4.350 0.112 0.000 0.192 126 E C 1.874 178.520 176.600 0.076 0.000 0.991 126 E CA 1.979 58.437 56.400 0.096 0.000 0.799 126 E CB -0.111 29.653 29.700 0.106 0.000 0.748 126 E HN 0.682 nan 8.360 nan 0.000 0.449 127 C N 0.271 119.660 119.300 0.147 0.000 2.466 127 C HA -0.064 4.464 4.460 0.112 0.000 0.278 127 C C 2.413 177.429 174.990 0.043 0.000 1.288 127 C CA 0.440 59.533 59.018 0.124 0.000 1.722 127 C CB -1.295 26.557 27.740 0.186 0.000 2.017 127 C HN 0.574 nan 8.230 nan 0.000 0.488 128 F N 1.830 121.732 119.950 -0.080 0.000 2.095 128 F HA -0.124 4.464 4.527 0.102 0.000 0.298 128 F C 2.013 177.641 175.800 -0.286 0.000 1.104 128 F CA 1.618 59.489 58.000 -0.215 0.000 1.232 128 F CB -0.533 38.228 39.000 -0.397 0.000 0.987 128 F HN 0.104 nan 8.300 nan 0.000 0.475 129 L N -0.263 120.729 121.223 -0.384 0.000 2.362 129 L HA -0.040 4.367 4.340 0.112 0.000 0.219 129 L C 2.141 178.789 176.870 -0.370 0.000 1.134 129 L CA 1.001 55.561 54.840 -0.467 0.000 0.807 129 L CB -1.036 40.895 42.059 -0.214 0.000 0.927 129 L HN 0.386 nan 8.230 nan 0.000 0.447 130 G N -0.991 107.647 108.800 -0.270 0.000 3.502 130 G HA2 0.128 4.156 3.960 0.112 0.000 0.267 130 G HA3 0.128 4.156 3.960 0.112 0.000 0.267 130 G C 0.358 175.118 174.900 -0.233 0.000 1.090 130 G CA 0.205 45.176 45.100 -0.215 0.000 0.795 130 G HN 0.316 nan 8.290 nan 0.000 0.535 131 S N -0.418 115.078 115.700 -0.340 0.000 2.704 131 S HA 0.454 4.991 4.470 0.112 0.000 0.305 131 S C 1.541 175.837 174.600 -0.507 0.000 1.107 131 S CA -0.584 57.400 58.200 -0.361 0.000 0.993 131 S CB 1.507 64.543 63.200 -0.274 0.000 1.110 131 S HN 0.403 nan 8.310 nan 0.000 0.534 132 I N -1.671 118.532 120.570 -0.612 0.000 2.700 132 I HA -0.107 4.130 4.170 0.112 0.000 0.261 132 I C 1.663 177.191 176.117 -0.982 0.000 1.219 132 I CA 1.091 61.978 61.300 -0.689 0.000 1.463 132 I CB -0.729 36.931 38.000 -0.566 0.000 1.092 132 I HN 0.636 nan 8.210 nan 0.000 0.452 133 H N 2.561 121.290 119.070 -0.567 0.000 2.524 133 H HA -0.015 4.594 4.556 0.089 0.000 0.282 133 H C 2.155 177.299 175.328 -0.306 0.000 1.016 133 H CA 1.343 57.141 56.048 -0.416 0.000 1.270 133 H CB -0.337 29.396 29.762 -0.048 0.000 1.394 133 H HN 0.615 nan 8.280 nan 0.000 0.568 134 R N 0.882 120.992 120.500 -0.650 0.000 2.241 134 R HA -0.069 4.339 4.340 0.112 0.000 0.224 134 R C 0.202 176.398 176.300 -0.174 0.000 1.101 134 R CA 1.383 57.050 56.100 -0.722 0.000 0.995 134 R CB 0.065 29.785 30.300 -0.966 0.000 0.870 134 R HN 0.063 nan 8.270 nan 0.000 0.463 135 D N 0.008 120.299 120.400 -0.182 0.000 2.363 135 D HA 0.112 4.820 4.640 0.112 0.000 0.214 135 D C -0.040 176.409 176.300 0.249 0.000 1.093 135 D CA 0.151 54.156 54.000 0.008 0.000 0.837 135 D CB 0.221 40.982 40.800 -0.064 0.000 0.948 135 D HN 0.454 nan 8.370 nan 0.000 0.507 136 H N -0.286 118.918 119.070 0.223 0.000 2.748 136 H HA 0.435 5.063 4.556 0.120 0.000 0.315 136 H C 0.306 175.794 175.328 0.267 0.000 1.429 136 H CA -0.982 55.207 56.048 0.235 0.000 1.444 136 H CB 1.408 31.333 29.762 0.272 0.000 1.827 136 H HN -0.387 nan 8.280 nan 0.000 0.754 137 R N 2.070 122.758 120.500 0.314 0.000 2.893 137 R HA 0.062 4.469 4.340 0.112 0.000 0.243 137 R C -0.936 175.483 176.300 0.198 0.000 1.481 137 R CA -0.245 55.938 56.100 0.139 0.000 1.250 137 R CB -0.716 29.628 30.300 0.074 0.000 1.213 137 R HN 0.365 nan 8.270 nan 0.000 0.609 138 Y N -0.462 119.986 120.300 0.246 0.000 2.326 138 Y HA 0.531 5.144 4.550 0.104 0.000 0.324 138 Y C 0.036 176.010 175.900 0.123 0.000 1.291 138 Y CA -1.420 56.823 58.100 0.239 0.000 1.348 138 Y CB 0.751 39.431 38.460 0.367 0.000 1.294 138 Y HN 0.203 nan 8.280 nan 0.000 0.525 139 R N 2.877 123.528 120.500 0.251 0.000 2.574 139 R HA 0.458 4.866 4.340 0.112 0.000 0.288 139 R C -1.526 174.782 176.300 0.014 0.000 1.004 139 R CA -0.903 55.247 56.100 0.083 0.000 0.895 139 R CB 1.572 31.880 30.300 0.014 0.000 1.191 139 R HN 0.920 nan 8.270 nan 0.000 0.444 140 M N 3.777 123.324 119.600 -0.088 0.000 2.268 140 M HA 0.351 4.899 4.480 0.112 0.000 0.344 140 M C -1.128 174.992 176.300 -0.301 0.000 1.106 140 M CA -0.155 54.905 55.300 -0.399 0.000 1.010 140 M CB 1.559 33.880 32.600 -0.465 0.000 1.649 140 M HN 0.852 nan 8.290 nan 0.000 0.443 141 T N 0.934 115.268 114.554 -0.366 0.000 2.908 141 T HA 0.608 5.026 4.350 0.112 0.000 0.290 141 T C -0.368 174.152 174.700 -0.300 0.000 1.034 141 T CA -0.615 61.324 62.100 -0.268 0.000 1.010 141 T CB 1.317 70.052 68.868 -0.222 0.000 1.068 141 T HN 0.624 nan 8.240 nan 0.000 0.481 142 T N 2.729 117.155 114.554 -0.212 0.000 2.749 142 T HA 0.399 4.817 4.350 0.112 0.000 0.295 142 T C 0.501 175.095 174.700 -0.177 0.000 0.936 142 T CA -0.257 61.733 62.100 -0.182 0.000 1.060 142 T CB 0.918 69.716 68.868 -0.117 0.000 0.904 142 T HN 0.793 nan 8.240 nan 0.000 0.500 143 S N 2.117 117.697 115.700 -0.200 0.000 2.562 143 S HA 0.323 4.861 4.470 0.112 0.000 0.281 143 S C 1.538 176.094 174.600 -0.075 0.000 1.333 143 S CA -0.440 57.657 58.200 -0.172 0.000 1.052 143 S CB 0.388 63.481 63.200 -0.178 0.000 0.884 143 S HN 0.881 nan 8.310 nan 0.000 0.506 144 G N 2.127 110.896 108.800 -0.052 0.000 2.985 144 G HA2 0.472 4.500 3.960 0.112 0.000 0.209 144 G HA3 0.472 4.500 3.960 0.112 0.000 0.209 144 G C 0.725 175.634 174.900 0.015 0.000 1.165 144 G CA 0.179 45.268 45.100 -0.019 0.000 0.776 144 G HN 1.468 nan 8.290 nan 0.000 0.541 145 G N -1.595 107.231 108.800 0.044 0.000 2.788 145 G HA2 0.516 4.543 3.960 0.112 0.000 0.686 145 G HA3 0.516 4.543 3.960 0.112 0.000 0.686 145 G C 0.341 175.305 174.900 0.106 0.000 1.147 145 G CA -0.089 45.063 45.100 0.087 0.000 0.755 145 G HN 2.122 nan 8.290 nan 0.000 0.634 146 G N -0.397 108.491 108.800 0.146 0.000 2.756 146 G HA2 0.504 4.531 3.960 0.112 0.000 0.678 146 G HA3 0.504 4.531 3.960 0.112 0.000 0.678 146 G C 1.349 176.376 174.900 0.211 0.000 1.349 146 G CA 1.082 46.266 45.100 0.141 0.000 0.847 146 G HN 3.210 nan 8.290 nan 0.000 0.548 147 G N -1.603 107.309 108.800 0.187 0.000 2.829 147 G HA2 0.504 4.531 3.960 0.112 0.000 0.628 147 G HA3 0.504 4.531 3.960 0.112 0.000 0.628 147 G C -0.196 174.806 174.900 0.169 0.000 1.412 147 G CA 0.509 45.710 45.100 0.168 0.000 0.864 147 G HN 2.521 nan 8.290 nan 0.000 0.544 148 F N -2.658 117.294 119.950 0.003 0.000 2.686 148 F HA 0.676 5.271 4.527 0.113 0.000 0.311 148 F C 0.198 175.850 175.800 -0.246 0.000 1.128 148 F CA -1.217 56.576 58.000 -0.345 0.000 0.946 148 F CB 0.698 39.585 39.000 -0.189 0.000 1.336 148 F HN 0.983 nan 8.300 nan 0.000 0.457 149 C N 2.117 121.312 119.300 -0.176 0.000 2.637 149 C HA 0.243 4.770 4.460 0.112 0.000 0.418 149 C C 0.821 175.971 174.990 0.267 0.000 1.319 149 C CA -0.009 59.060 59.018 0.085 0.000 1.949 149 C CB -0.504 27.251 27.740 0.024 0.000 2.639 149 C HN 0.838 nan 8.230 nan 0.000 0.594 150 D N 3.256 123.841 120.400 0.310 0.000 2.358 150 D HA 0.065 4.772 4.640 0.112 0.000 0.224 150 D C 0.737 177.281 176.300 0.408 0.000 1.123 150 D CA 0.145 54.357 54.000 0.355 0.000 0.833 150 D CB -0.112 40.861 40.800 0.287 0.000 0.946 150 D HN 0.713 nan 8.370 nan 0.000 0.505 151 C N 0.504 119.937 119.300 0.220 0.000 2.590 151 C HA 0.336 4.864 4.460 0.112 0.000 0.411 151 C C 1.892 176.786 174.990 -0.159 0.000 1.420 151 C CA 1.386 60.422 59.018 0.030 0.000 1.643 151 C CB -1.256 26.492 27.740 0.014 0.000 2.528 151 C HN 0.735 nan 8.230 nan 0.000 0.606 152 G N 4.627 113.158 108.800 -0.448 0.000 2.213 152 G HA2 -0.180 3.847 3.960 0.112 0.000 0.226 152 G HA3 -0.180 3.847 3.960 0.112 0.000 0.226 152 G C -0.135 174.485 174.900 -0.467 0.000 0.992 152 G CA 0.322 44.723 45.100 -1.165 0.000 0.632 152 G HN 0.863 nan 8.290 nan 0.000 0.511 153 D N 1.025 121.401 120.400 -0.039 0.000 2.352 153 D HA 0.507 5.214 4.640 0.112 0.000 0.245 153 D C 1.500 177.891 176.300 0.152 0.000 1.224 153 D CA 0.640 54.684 54.000 0.073 0.000 0.879 153 D CB 0.990 41.844 40.800 0.091 0.000 1.057 153 D HN 0.029 nan 8.370 nan 0.000 0.491 154 T N 2.592 117.217 114.554 0.118 0.000 2.881 154 T HA -0.156 4.261 4.350 0.112 0.000 0.270 154 T C 1.264 176.023 174.700 0.098 0.000 1.068 154 T CA 1.158 63.350 62.100 0.153 0.000 1.131 154 T CB 0.172 69.129 68.868 0.147 0.000 0.871 154 T HN 0.227 nan 8.240 nan 0.000 0.479 155 E N 0.296 120.519 120.200 0.039 0.000 2.418 155 E HA 0.239 4.656 4.350 0.112 0.000 0.197 155 E C 1.821 178.353 176.600 -0.114 0.000 1.026 155 E CA 0.590 56.980 56.400 -0.016 0.000 0.862 155 E CB -0.205 29.486 29.700 -0.015 0.000 0.799 155 E HN 0.556 nan 8.360 nan 0.000 0.518 156 A N -1.083 121.611 122.820 -0.210 0.000 2.169 156 A HA 0.164 4.551 4.320 0.112 0.000 0.210 156 A C -0.192 176.844 177.584 -0.913 0.000 1.168 156 A CA -0.068 51.593 52.037 -0.626 0.000 0.813 156 A CB 0.089 18.597 19.000 -0.819 0.000 0.861 156 A HN 0.172 nan 8.150 nan 0.000 0.481 157 W N -0.653 120.661 121.300 0.023 0.000 2.957 157 W HA 0.505 5.192 4.660 0.046 0.000 0.336 157 W C 0.576 177.141 176.519 0.075 0.000 1.087 157 W CA -0.778 56.595 57.345 0.046 0.000 1.235 157 W CB 1.544 31.052 29.460 0.080 0.000 1.399 157 W HN -0.116 nan 8.180 nan 0.000 0.480 158 K N 0.993 121.569 120.400 0.294 0.000 2.217 158 K HA 0.001 4.389 4.320 0.112 0.000 0.202 158 K C -0.036 176.700 176.600 0.226 0.000 1.051 158 K CA 1.023 57.431 56.287 0.202 0.000 0.952 158 K CB 0.374 32.961 32.500 0.144 0.000 0.736 158 K HN 0.488 nan 8.250 nan 0.000 0.453 159 E N -1.084 119.306 120.200 0.317 0.000 2.390 159 E HA 0.289 4.706 4.350 0.112 0.000 0.277 159 E C -0.789 176.012 176.600 0.335 0.000 0.939 159 E CA -0.611 55.954 56.400 0.274 0.000 0.769 159 E CB 2.091 31.930 29.700 0.233 0.000 1.251 159 E HN 0.149 nan 8.360 nan 0.000 0.450 160 G N 3.354 112.268 108.800 0.190 0.000 2.350 160 G HA2 -0.181 3.846 3.960 0.112 0.000 0.298 160 G HA3 -0.181 3.846 3.960 0.112 0.000 0.298 160 G C -1.417 173.551 174.900 0.113 0.000 1.037 160 G CA 0.052 45.197 45.100 0.075 0.000 1.074 160 G HN 0.424 nan 8.290 nan 0.000 0.511 161 P HA -0.079 nan 4.420 nan 0.000 0.221 161 P C 0.338 177.555 177.300 -0.137 0.000 1.150 161 P CA 1.124 64.265 63.100 0.069 0.000 0.800 161 P CB 0.275 32.107 31.700 0.219 0.000 0.787 162 Y N -0.039 120.265 120.300 0.008 0.000 2.457 162 Y HA 0.302 4.918 4.550 0.112 0.000 0.333 162 Y C 1.541 177.417 175.900 -0.039 0.000 1.119 162 Y CA -1.036 57.073 58.100 0.016 0.000 1.143 162 Y CB 0.772 39.259 38.460 0.045 0.000 1.230 162 Y HN 0.076 nan 8.280 nan 0.000 0.469 163 C N 0.346 119.742 119.300 0.161 0.000 2.345 163 C HA 0.296 4.824 4.460 0.112 0.000 0.369 163 C C 1.444 176.455 174.990 0.036 0.000 1.273 163 C CA -0.569 58.473 59.018 0.041 0.000 2.310 163 C CB 0.703 28.465 27.740 0.037 0.000 2.219 163 C HN 0.987 nan 8.230 nan 0.000 0.587 164 Q N 0.121 119.891 119.800 -0.051 0.000 2.226 164 Q HA -0.182 4.225 4.340 0.112 0.000 0.204 164 Q C 2.122 178.070 176.000 -0.087 0.000 0.975 164 Q CA 1.818 57.579 55.803 -0.069 0.000 0.866 164 Q CB -0.139 28.543 28.738 -0.095 0.000 0.915 164 Q HN 0.851 nan 8.270 nan 0.000 0.440 165 K N -0.057 120.257 120.400 -0.143 0.000 2.116 165 K HA -0.120 4.268 4.320 0.112 0.000 0.203 165 K C 1.083 177.502 176.600 -0.301 0.000 1.052 165 K CA 1.138 57.257 56.287 -0.279 0.000 0.952 165 K CB 0.156 32.377 32.500 -0.465 0.000 0.729 165 K HN 0.291 nan 8.250 nan 0.000 0.446 166 H N 0.262 119.379 119.070 0.079 0.000 2.648 166 H HA 0.075 4.697 4.556 0.111 0.000 0.265 166 H C 0.233 175.633 175.328 0.121 0.000 0.961 166 H CA -0.017 56.118 56.048 0.145 0.000 1.185 166 H CB 0.322 30.215 29.762 0.219 0.000 1.449 166 H HN 0.377 nan 8.280 nan 0.000 0.523 167 E N 0.000 120.258 120.200 0.097 0.000 2.725 167 E HA 0.000 4.417 4.350 0.112 0.000 0.291 167 E CA 0.000 56.277 56.400 -0.205 0.000 0.976 167 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440