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 1aay_1_A DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSRSDEL TRHIRIHTGQ KPFQCRICMR NFSRSDHLTT DATA SEQUENCE HIRTHTGEKP FACDICGRKF ARSDERKRHT KIHLR 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 103 R HA 0.000 nan 4.340 nan 0.000 0.208 103 R C 0.000 176.309 176.300 0.016 0.000 0.893 103 R CA 0.000 56.127 56.100 0.046 0.000 0.921 103 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 104 P HA -0.021 nan 4.420 nan 0.000 0.245 104 P C -0.735 176.328 177.300 -0.395 0.000 1.212 104 P CA 0.668 63.625 63.100 -0.239 0.000 0.774 104 P CB 0.192 31.663 31.700 -0.381 0.000 0.999 105 Y N 0.187 120.529 120.300 0.070 0.000 2.464 105 Y HA 0.591 5.141 4.550 -0.001 0.000 0.326 105 Y C 0.529 176.501 175.900 0.120 0.000 0.969 105 Y CA -1.393 56.774 58.100 0.112 0.000 1.270 105 Y CB 0.638 39.198 38.460 0.166 0.000 1.103 105 Y HN -0.159 nan 8.280 nan 0.000 0.491 106 A N 1.610 124.526 122.820 0.160 0.000 2.304 106 A HA 0.478 4.797 4.320 -0.002 0.000 0.301 106 A C -0.306 177.376 177.584 0.163 0.000 1.132 106 A CA -0.675 51.423 52.037 0.102 0.000 0.819 106 A CB 0.483 19.502 19.000 0.032 0.000 1.094 106 A HN 0.896 nan 8.150 nan 0.000 0.492 107 C N 4.570 123.965 119.300 0.159 0.000 2.629 107 C HA 0.428 4.887 4.460 -0.002 0.000 0.410 107 C C -0.357 174.704 174.990 0.119 0.000 1.339 107 C CA -1.001 58.151 59.018 0.225 0.000 1.810 107 C CB 0.035 27.974 27.740 0.331 0.000 2.549 107 C HN 0.739 nan 8.230 nan 0.000 0.589 108 P HA -0.023 nan 4.420 nan 0.000 0.229 108 P C 0.321 177.612 177.300 -0.016 0.000 1.160 108 P CA 0.670 63.793 63.100 0.038 0.000 0.777 108 P CB -0.114 31.613 31.700 0.045 0.000 0.814 109 V N 4.491 124.358 119.914 -0.079 0.000 2.450 109 V HA -0.056 4.063 4.120 -0.002 0.000 0.281 109 V C 2.271 178.313 176.094 -0.087 0.000 1.019 109 V CA 0.110 62.309 62.300 -0.169 0.000 1.062 109 V CB 0.307 31.828 31.823 -0.502 0.000 0.979 109 V HN 0.233 nan 8.190 nan 0.000 0.477 110 E N 4.511 124.680 120.200 -0.053 0.000 2.171 110 E HA -0.275 4.074 4.350 -0.002 0.000 0.197 110 E C 1.893 178.485 176.600 -0.013 0.000 0.997 110 E CA 1.955 58.341 56.400 -0.024 0.000 0.810 110 E CB -0.334 29.356 29.700 -0.016 0.000 0.738 110 E HN 0.783 nan 8.360 nan 0.000 0.467 111 S N -0.150 115.539 115.700 -0.018 0.000 2.481 111 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 111 S C 1.261 175.886 174.600 0.041 0.000 0.996 111 S CA 0.300 58.507 58.200 0.011 0.000 0.942 111 S CB -0.544 62.667 63.200 0.019 0.000 0.768 111 S HN 0.443 nan 8.310 nan 0.000 0.520 112 C N 1.604 120.928 119.300 0.041 0.000 2.391 112 C HA 0.636 5.095 4.460 -0.002 0.000 0.339 112 C C -0.631 174.403 174.990 0.074 0.000 1.205 112 C CA -0.743 58.344 59.018 0.115 0.000 1.937 112 C CB 0.941 28.835 27.740 0.257 0.000 2.341 112 C HN 0.466 nan 8.230 nan 0.000 0.516 113 D N 3.481 123.916 120.400 0.058 0.000 2.945 113 D HA 0.165 4.804 4.640 -0.002 0.000 0.366 113 D C -0.305 175.957 176.300 -0.063 0.000 1.352 113 D CA -0.223 53.778 54.000 0.002 0.000 0.810 113 D CB 0.394 41.189 40.800 -0.009 0.000 1.170 113 D HN 0.506 nan 8.370 nan 0.000 0.461 114 R N 0.934 121.376 120.500 -0.098 0.000 2.410 114 R HA 0.500 4.839 4.340 -0.002 0.000 0.288 114 R C 0.469 176.494 176.300 -0.458 0.000 1.051 114 R CA -0.243 55.648 56.100 -0.349 0.000 1.021 114 R CB 1.653 31.653 30.300 -0.501 0.000 1.032 114 R HN 0.052 nan 8.270 nan 0.000 0.481 115 R N 1.808 121.912 120.500 -0.659 0.000 2.750 115 R HA 0.557 4.896 4.340 -0.002 0.000 0.281 115 R C -0.819 175.012 176.300 -0.781 0.000 0.972 115 R CA -0.620 55.199 56.100 -0.468 0.000 0.912 115 R CB 1.636 31.814 30.300 -0.204 0.000 1.187 115 R HN 0.333 nan 8.270 nan 0.000 0.464 116 F N -1.045 118.946 119.950 0.068 0.000 2.603 116 F HA 0.304 4.830 4.527 -0.002 0.000 0.317 116 F C 1.164 177.067 175.800 0.173 0.000 1.066 116 F CA -0.746 57.300 58.000 0.075 0.000 0.941 116 F CB 2.231 41.247 39.000 0.027 0.000 1.291 116 F HN 0.415 nan 8.300 nan 0.000 0.472 117 S N 0.075 115.960 115.700 0.308 0.000 2.371 117 S HA 0.097 4.566 4.470 -0.002 0.000 0.224 117 S C 0.625 175.383 174.600 0.264 0.000 1.029 117 S CA 0.742 59.090 58.200 0.247 0.000 0.978 117 S CB -0.045 63.242 63.200 0.145 0.000 0.833 117 S HN 0.414 nan 8.310 nan 0.000 0.466 118 R N 0.572 121.115 120.500 0.073 0.000 2.778 118 R HA 0.380 4.719 4.340 -0.002 0.000 0.277 118 R C 1.194 177.094 176.300 -0.667 0.000 0.977 118 R CA 0.106 56.090 56.100 -0.194 0.000 0.950 118 R CB 1.127 31.363 30.300 -0.107 0.000 1.165 118 R HN 0.259 nan 8.270 nan 0.000 0.474 119 S N 0.322 115.406 115.700 -1.027 0.000 2.399 119 S HA -0.188 4.281 4.470 -0.002 0.000 0.231 119 S C 1.343 175.685 174.600 -0.429 0.000 1.022 119 S CA 1.587 59.198 58.200 -0.982 0.000 0.983 119 S CB -0.285 62.561 63.200 -0.590 0.000 0.803 119 S HN 0.802 nan 8.310 nan 0.000 0.480 120 D N 1.689 121.913 120.400 -0.294 0.000 2.219 120 D HA -0.181 4.458 4.640 -0.002 0.000 0.205 120 D C 1.569 177.731 176.300 -0.229 0.000 0.970 120 D CA 1.110 54.993 54.000 -0.194 0.000 0.851 120 D CB -0.481 40.242 40.800 -0.128 0.000 0.943 120 D HN 0.636 nan 8.370 nan 0.000 0.488 121 E N -0.054 119.970 120.200 -0.293 0.000 2.150 121 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 121 E C 2.149 178.285 176.600 -0.772 0.000 0.985 121 E CA 0.256 56.392 56.400 -0.440 0.000 0.814 121 E CB -0.040 29.467 29.700 -0.322 0.000 0.752 121 E HN 0.175 nan 8.360 nan 0.000 0.466 122 L N 1.295 122.188 121.223 -0.550 0.000 2.072 122 L HA -0.134 4.205 4.340 -0.002 0.000 0.205 122 L C 2.536 179.316 176.870 -0.149 0.000 1.079 122 L CA 2.286 56.923 54.840 -0.339 0.000 0.752 122 L CB -0.914 41.149 42.059 0.007 0.000 0.906 122 L HN 0.175 nan 8.230 nan 0.000 0.436 123 T N -2.590 111.879 114.554 -0.141 0.000 2.746 123 T HA -0.263 4.086 4.350 -0.002 0.000 0.267 123 T C 2.119 176.775 174.700 -0.074 0.000 1.039 123 T CA 1.466 63.523 62.100 -0.071 0.000 1.142 123 T CB -0.539 68.290 68.868 -0.066 0.000 0.866 123 T HN 0.429 nan 8.240 nan 0.000 0.444 124 R N 0.029 120.456 120.500 -0.121 0.000 2.075 124 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 124 R C 2.587 178.835 176.300 -0.087 0.000 1.126 124 R CA 1.781 57.827 56.100 -0.091 0.000 0.963 124 R CB -0.562 29.672 30.300 -0.110 0.000 0.858 124 R HN 0.714 nan 8.270 nan 0.000 0.435 125 H N 0.310 119.236 119.070 -0.240 0.000 2.353 125 H HA -0.070 4.485 4.556 -0.002 0.000 0.300 125 H C 1.869 177.166 175.328 -0.051 0.000 1.090 125 H CA 1.928 57.880 56.048 -0.159 0.000 1.327 125 H CB -0.084 29.520 29.762 -0.263 0.000 1.383 125 H HN 0.142 nan 8.280 nan 0.000 0.508 126 I N 1.199 121.721 120.570 -0.080 0.000 2.300 126 I HA -0.284 3.885 4.170 -0.002 0.000 0.252 126 I C 2.223 178.288 176.117 -0.087 0.000 1.119 126 I CA 1.436 62.735 61.300 -0.002 0.000 1.384 126 I CB -0.890 37.160 38.000 0.082 0.000 1.062 126 I HN 0.436 nan 8.210 nan 0.000 0.426 127 R N 0.588 121.021 120.500 -0.111 0.000 2.159 127 R HA -0.171 4.168 4.340 -0.002 0.000 0.237 127 R C 2.259 178.478 176.300 -0.136 0.000 1.131 127 R CA 1.491 57.539 56.100 -0.085 0.000 0.982 127 R CB -0.396 29.878 30.300 -0.044 0.000 0.868 127 R HN 0.543 nan 8.270 nan 0.000 0.453 128 I N -2.133 118.265 120.570 -0.286 0.000 2.546 128 I HA -0.175 3.994 4.170 -0.002 0.000 0.255 128 I C 1.589 177.526 176.117 -0.301 0.000 1.163 128 I CA 1.470 62.578 61.300 -0.319 0.000 1.457 128 I CB -0.306 37.423 38.000 -0.451 0.000 1.092 128 I HN 0.081 nan 8.210 nan 0.000 0.434 129 H N 1.425 120.424 119.070 -0.118 0.000 2.399 129 H HA 0.016 4.571 4.556 -0.002 0.000 0.300 129 H C 2.514 177.819 175.328 -0.039 0.000 1.048 129 H CA 2.063 58.074 56.048 -0.062 0.000 1.370 129 H CB -0.349 29.385 29.762 -0.047 0.000 1.428 129 H HN 0.524 nan 8.280 nan 0.000 0.534 130 T N -2.481 112.114 114.554 0.068 0.000 3.067 130 T HA 0.145 4.494 4.350 -0.002 0.000 0.261 130 T C 1.816 176.518 174.700 0.002 0.000 1.110 130 T CA 0.923 63.042 62.100 0.032 0.000 1.113 130 T CB -0.164 68.715 68.868 0.018 0.000 0.917 130 T HN 0.507 nan 8.240 nan 0.000 0.499 131 G N 0.879 109.669 108.800 -0.016 0.000 2.162 131 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 131 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 131 G C -0.054 174.827 174.900 -0.031 0.000 0.976 131 G CA 0.308 45.392 45.100 -0.027 0.000 0.655 131 G HN 0.906 nan 8.290 nan 0.000 0.533 132 Q N 0.701 120.484 119.800 -0.028 0.000 2.313 132 Q HA 0.565 4.904 4.340 -0.002 0.000 0.266 132 Q C 0.106 176.090 176.000 -0.026 0.000 0.989 132 Q CA 0.499 56.281 55.803 -0.034 0.000 0.890 132 Q CB 0.358 29.075 28.738 -0.035 0.000 1.200 132 Q HN 0.376 nan 8.270 nan 0.000 0.396 133 K N 6.016 126.395 120.400 -0.035 0.000 2.646 133 K HA 0.240 4.559 4.320 -0.002 0.000 0.210 133 K C -2.196 174.370 176.600 -0.057 0.000 1.020 133 K CA -1.596 54.691 56.287 -0.001 0.000 1.040 133 K CB 1.536 34.027 32.500 -0.014 0.000 1.253 133 K HN 0.465 nan 8.250 nan 0.000 0.532 134 P HA -0.120 nan 4.420 nan 0.000 0.220 134 P C -0.445 176.485 177.300 -0.616 0.000 1.148 134 P CA 0.953 63.756 63.100 -0.494 0.000 0.803 134 P CB 0.166 31.375 31.700 -0.818 0.000 0.782 135 F N -0.326 119.674 119.950 0.084 0.000 2.436 135 F HA 0.462 4.988 4.527 -0.002 0.000 0.340 135 F C 0.764 176.673 175.800 0.182 0.000 1.113 135 F CA -0.815 57.257 58.000 0.120 0.000 1.022 135 F CB 1.097 40.172 39.000 0.124 0.000 1.128 135 F HN -0.273 nan 8.300 nan 0.000 0.466 136 Q N 2.547 122.516 119.800 0.283 0.000 2.337 136 Q HA 0.434 4.773 4.340 -0.002 0.000 0.266 136 Q C -1.137 175.023 176.000 0.266 0.000 1.023 136 Q CA -0.863 55.082 55.803 0.237 0.000 0.829 136 Q CB 2.063 30.869 28.738 0.112 0.000 1.306 136 Q HN 0.913 nan 8.270 nan 0.000 0.449 137 C N 4.738 124.232 119.300 0.322 0.000 2.566 137 C HA 0.224 4.683 4.460 -0.002 0.000 0.393 137 C C 1.768 176.863 174.990 0.176 0.000 1.309 137 C CA -0.125 59.082 59.018 0.314 0.000 1.801 137 C CB -0.291 27.747 27.740 0.497 0.000 2.493 137 C HN 1.145 nan 8.230 nan 0.000 0.575 138 R N 3.047 123.621 120.500 0.124 0.000 2.152 138 R HA -0.097 4.242 4.340 -0.002 0.000 0.232 138 R C 1.286 177.593 176.300 0.013 0.000 1.117 138 R CA 1.841 57.978 56.100 0.061 0.000 0.981 138 R CB -0.021 30.308 30.300 0.048 0.000 0.870 138 R HN 0.861 nan 8.270 nan 0.000 0.451 139 I N -0.586 119.967 120.570 -0.028 0.000 2.368 139 I HA -0.202 3.967 4.170 -0.002 0.000 0.238 139 I C 2.284 178.319 176.117 -0.136 0.000 1.076 139 I CA 0.825 62.022 61.300 -0.172 0.000 1.397 139 I CB -0.348 37.357 38.000 -0.492 0.000 1.141 139 I HN 0.319 nan 8.210 nan 0.000 0.430 140 C N -0.503 118.763 119.300 -0.056 0.000 2.791 140 C HA 0.327 4.786 4.460 -0.002 0.000 0.270 140 C C 1.425 176.465 174.990 0.084 0.000 1.257 140 C CA -0.579 58.478 59.018 0.066 0.000 1.699 140 C CB 0.040 27.931 27.740 0.252 0.000 1.904 140 C HN 0.589 nan 8.230 nan 0.000 0.603 141 M N -0.748 118.904 119.600 0.087 0.000 2.931 141 M HA -0.164 4.315 4.480 -0.002 0.000 0.190 141 M C 0.392 176.713 176.300 0.035 0.000 0.626 141 M CA 1.223 56.559 55.300 0.060 0.000 0.722 141 M CB -2.381 30.235 32.600 0.027 0.000 2.597 141 M HN 0.818 nan 8.290 nan 0.000 0.299 142 R N 1.961 122.483 120.500 0.037 0.000 2.543 142 R HA 0.320 4.659 4.340 -0.002 0.000 0.277 142 R C -0.049 176.116 176.300 -0.226 0.000 1.074 142 R CA 0.206 56.218 56.100 -0.148 0.000 1.076 142 R CB 0.614 30.756 30.300 -0.262 0.000 0.993 142 R HN 0.358 nan 8.270 nan 0.000 0.459 143 N N 1.998 120.482 118.700 -0.360 0.000 2.492 143 N HA 0.367 5.106 4.740 -0.002 0.000 0.289 143 N C -1.452 173.722 175.510 -0.560 0.000 1.133 143 N CA -0.224 52.680 53.050 -0.243 0.000 0.961 143 N CB 1.053 39.468 38.487 -0.120 0.000 1.186 143 N HN 0.294 nan 8.380 nan 0.000 0.493 144 F N -0.870 119.126 119.950 0.077 0.000 2.588 144 F HA 0.293 4.819 4.527 -0.001 0.000 0.314 144 F C 1.314 177.232 175.800 0.198 0.000 1.069 144 F CA -0.879 57.187 58.000 0.111 0.000 0.931 144 F CB 1.836 40.907 39.000 0.118 0.000 1.260 144 F HN 0.532 nan 8.300 nan 0.000 0.465 145 S N 0.561 116.464 115.700 0.338 0.000 2.453 145 S HA 0.185 4.654 4.470 -0.002 0.000 0.231 145 S C 0.569 175.382 174.600 0.355 0.000 1.005 145 S CA 0.395 58.754 58.200 0.265 0.000 0.949 145 S CB -0.051 63.242 63.200 0.155 0.000 0.774 145 S HN 0.631 nan 8.310 nan 0.000 0.510 146 R N 0.365 121.044 120.500 0.298 0.000 2.795 146 R HA 0.466 4.805 4.340 -0.002 0.000 0.275 146 R C 1.001 177.013 176.300 -0.480 0.000 0.981 146 R CA 0.183 56.258 56.100 -0.041 0.000 0.917 146 R CB 1.629 31.803 30.300 -0.210 0.000 1.202 146 R HN 0.251 nan 8.270 nan 0.000 0.469 147 S N 0.290 115.335 115.700 -1.091 0.000 2.368 147 S HA -0.181 4.288 4.470 -0.002 0.000 0.224 147 S C 1.377 175.676 174.600 -0.501 0.000 1.029 147 S CA 1.575 59.108 58.200 -1.113 0.000 0.988 147 S CB -0.220 62.366 63.200 -1.022 0.000 0.838 147 S HN 0.796 nan 8.310 nan 0.000 0.462 148 D N 1.213 121.369 120.400 -0.406 0.000 2.144 148 D HA -0.203 4.436 4.640 -0.002 0.000 0.199 148 D C 1.595 177.807 176.300 -0.148 0.000 0.984 148 D CA 1.389 55.234 54.000 -0.258 0.000 0.834 148 D CB -0.941 39.709 40.800 -0.251 0.000 0.955 148 D HN 0.476 nan 8.370 nan 0.000 0.465 149 H N 0.191 119.151 119.070 -0.183 0.000 2.462 149 H HA 0.083 4.638 4.556 -0.002 0.000 0.292 149 H C 2.104 177.203 175.328 -0.381 0.000 1.049 149 H CA 0.223 56.162 56.048 -0.181 0.000 1.334 149 H CB -0.155 29.565 29.762 -0.070 0.000 1.404 149 H HN 0.158 nan 8.280 nan 0.000 0.544 150 L N 0.552 121.577 121.223 -0.330 0.000 2.072 150 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 150 L C 1.645 178.383 176.870 -0.220 0.000 1.079 150 L CA 1.540 56.088 54.840 -0.486 0.000 0.752 150 L CB -0.813 41.103 42.059 -0.238 0.000 0.906 150 L HN 0.155 nan 8.230 nan 0.000 0.436 151 T N 0.018 114.482 114.554 -0.150 0.000 2.684 151 T HA -0.173 4.176 4.350 -0.002 0.000 0.267 151 T C 1.821 176.491 174.700 -0.050 0.000 1.036 151 T CA 2.280 64.333 62.100 -0.078 0.000 1.148 151 T CB -0.438 68.389 68.868 -0.068 0.000 0.863 151 T HN 0.656 nan 8.240 nan 0.000 0.436 152 T N -0.142 114.389 114.554 -0.038 0.000 2.904 152 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 152 T C 1.801 176.465 174.700 -0.059 0.000 1.059 152 T CA 1.541 63.634 62.100 -0.013 0.000 1.137 152 T CB -0.573 68.311 68.868 0.027 0.000 0.879 152 T HN 0.581 nan 8.240 nan 0.000 0.467 153 H N 1.534 120.490 119.070 -0.190 0.000 2.353 153 H HA 0.122 4.677 4.556 -0.001 0.000 0.300 153 H C 1.939 177.189 175.328 -0.130 0.000 1.090 153 H CA 1.557 57.477 56.048 -0.212 0.000 1.327 153 H CB -0.691 28.779 29.762 -0.485 0.000 1.383 153 H HN 0.389 nan 8.280 nan 0.000 0.508 154 I N 0.397 120.827 120.570 -0.235 0.000 2.335 154 I HA -0.263 3.906 4.170 -0.002 0.000 0.251 154 I C 2.317 178.353 176.117 -0.135 0.000 1.129 154 I CA 1.228 62.461 61.300 -0.113 0.000 1.402 154 I CB -0.317 37.705 38.000 0.035 0.000 1.069 154 I HN 0.329 nan 8.210 nan 0.000 0.424 155 R N 0.299 120.718 120.500 -0.136 0.000 2.193 155 R HA -0.142 4.197 4.340 -0.002 0.000 0.229 155 R C 2.316 178.533 176.300 -0.139 0.000 1.110 155 R CA 1.831 57.877 56.100 -0.091 0.000 0.988 155 R CB -0.565 29.711 30.300 -0.040 0.000 0.871 155 R HN 0.534 nan 8.270 nan 0.000 0.458 156 T N -2.014 112.369 114.554 -0.286 0.000 2.962 156 T HA -0.109 4.240 4.350 -0.002 0.000 0.270 156 T C 1.531 176.044 174.700 -0.312 0.000 1.088 156 T CA 0.962 62.871 62.100 -0.318 0.000 1.127 156 T CB -0.132 68.476 68.868 -0.434 0.000 0.883 156 T HN 0.282 nan 8.240 nan 0.000 0.493 157 H N 1.489 120.473 119.070 -0.143 0.000 2.370 157 H HA 0.119 4.674 4.556 -0.002 0.000 0.304 157 H C 2.871 178.167 175.328 -0.053 0.000 1.055 157 H CA 1.960 57.959 56.048 -0.082 0.000 1.373 157 H CB -0.534 29.183 29.762 -0.076 0.000 1.423 157 H HN 0.646 nan 8.280 nan 0.000 0.533 158 T N -2.442 112.151 114.554 0.066 0.000 3.043 158 T HA 0.135 4.484 4.350 -0.002 0.000 0.263 158 T C 1.772 176.471 174.700 -0.002 0.000 1.094 158 T CA 0.971 63.086 62.100 0.026 0.000 1.127 158 T CB -0.172 68.703 68.868 0.012 0.000 0.905 158 T HN 0.509 nan 8.240 nan 0.000 0.490 159 G N 1.503 110.291 108.800 -0.020 0.000 2.143 159 G HA2 -0.278 3.682 3.960 -0.002 0.000 0.248 159 G HA3 -0.278 3.682 3.960 -0.002 0.000 0.248 159 G C -0.194 174.686 174.900 -0.032 0.000 0.991 159 G CA 0.247 45.330 45.100 -0.029 0.000 0.689 159 G HN 0.910 nan 8.290 nan 0.000 0.522 160 E N 0.603 120.785 120.200 -0.029 0.000 2.344 160 E HA 0.470 4.819 4.350 -0.002 0.000 0.270 160 E C 0.005 176.591 176.600 -0.023 0.000 1.021 160 E CA -0.155 56.225 56.400 -0.033 0.000 0.887 160 E CB 0.210 29.890 29.700 -0.032 0.000 0.997 160 E HN 0.309 nan 8.360 nan 0.000 0.429 161 K N 5.673 126.051 120.400 -0.037 0.000 2.701 161 K HA 0.220 4.539 4.320 -0.002 0.000 0.212 161 K C -2.240 174.321 176.600 -0.065 0.000 1.035 161 K CA -1.539 54.744 56.287 -0.007 0.000 1.048 161 K CB 1.719 34.200 32.500 -0.031 0.000 1.234 161 K HN 0.359 nan 8.250 nan 0.000 0.540 162 P HA -0.047 nan 4.420 nan 0.000 0.233 162 P C -0.568 176.388 177.300 -0.572 0.000 1.167 162 P CA 0.621 63.451 63.100 -0.450 0.000 0.770 162 P CB 0.188 31.462 31.700 -0.711 0.000 0.837 163 F N 0.189 120.177 119.950 0.064 0.000 2.402 163 F HA 0.610 5.136 4.527 -0.001 0.000 0.355 163 F C 0.570 176.460 175.800 0.150 0.000 1.123 163 F CA -1.339 56.723 58.000 0.104 0.000 1.021 163 F CB 0.999 40.073 39.000 0.124 0.000 1.160 163 F HN -0.223 nan 8.300 nan 0.000 0.451 164 A N 1.962 124.929 122.820 0.244 0.000 2.340 164 A HA 0.558 4.877 4.320 -0.002 0.000 0.331 164 A C -0.660 177.065 177.584 0.236 0.000 1.140 164 A CA -0.787 51.363 52.037 0.188 0.000 0.801 164 A CB 0.976 20.021 19.000 0.074 0.000 1.234 164 A HN 0.947 nan 8.150 nan 0.000 0.469 165 C N 1.850 121.309 119.300 0.265 0.000 2.632 165 C HA 0.193 4.652 4.460 -0.002 0.000 0.415 165 C C 1.122 176.223 174.990 0.185 0.000 1.332 165 C CA -0.152 59.051 59.018 0.309 0.000 1.874 165 C CB -0.992 27.035 27.740 0.480 0.000 2.596 165 C HN 0.875 nan 8.230 nan 0.000 0.590 166 D N 3.168 123.655 120.400 0.146 0.000 2.218 166 D HA -0.084 4.555 4.640 -0.002 0.000 0.204 166 D C 1.738 178.056 176.300 0.029 0.000 0.976 166 D CA 1.504 55.550 54.000 0.076 0.000 0.853 166 D CB 0.122 40.958 40.800 0.061 0.000 0.939 166 D HN 0.739 nan 8.370 nan 0.000 0.481 167 I N 0.094 120.667 120.570 0.004 0.000 2.429 167 I HA -0.127 4.042 4.170 -0.002 0.000 0.247 167 I C 2.196 178.242 176.117 -0.117 0.000 1.099 167 I CA 0.718 61.931 61.300 -0.144 0.000 1.422 167 I CB 0.217 37.952 38.000 -0.441 0.000 1.112 167 I HN 0.118 nan 8.210 nan 0.000 0.430 168 C N -0.899 118.407 119.300 0.010 0.000 3.336 168 C HA 0.612 5.071 4.460 -0.002 0.000 0.291 168 C C 1.755 176.794 174.990 0.081 0.000 1.363 168 C CA -0.134 58.929 59.018 0.076 0.000 1.737 168 C CB -0.164 27.707 27.740 0.219 0.000 2.274 168 C HN 0.678 nan 8.230 nan 0.000 0.663 169 G N 1.589 110.439 108.800 0.084 0.000 2.189 169 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.267 169 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.267 169 G C 0.274 175.170 174.900 -0.005 0.000 0.975 169 G CA 0.537 45.662 45.100 0.041 0.000 0.644 169 G HN 0.982 nan 8.290 nan 0.000 0.537 170 R N 0.843 121.332 120.500 -0.018 0.000 2.522 170 R HA 0.431 4.770 4.340 -0.002 0.000 0.284 170 R C 0.391 176.469 176.300 -0.369 0.000 1.032 170 R CA 0.188 56.149 56.100 -0.232 0.000 1.049 170 R CB 0.271 30.371 30.300 -0.333 0.000 0.956 170 R HN 0.309 nan 8.270 nan 0.000 0.422 171 K N 3.345 123.451 120.400 -0.490 0.000 2.098 171 K HA 0.370 4.689 4.320 -0.002 0.000 0.258 171 K C -1.066 175.069 176.600 -0.774 0.000 0.973 171 K CA -0.379 55.672 56.287 -0.393 0.000 0.898 171 K CB 1.045 33.430 32.500 -0.192 0.000 1.057 171 K HN 0.330 nan 8.250 nan 0.000 0.447 172 F N -0.787 119.192 119.950 0.049 0.000 2.626 172 F HA 0.330 4.856 4.527 -0.002 0.000 0.311 172 F C 0.718 176.617 175.800 0.164 0.000 1.088 172 F CA -0.928 57.113 58.000 0.068 0.000 0.949 172 F CB 1.687 40.715 39.000 0.047 0.000 1.322 172 F HN 0.574 nan 8.300 nan 0.000 0.461 173 A N 1.293 124.295 122.820 0.303 0.000 2.016 173 A HA 0.205 4.524 4.320 -0.002 0.000 0.217 173 A C 0.798 178.590 177.584 0.348 0.000 1.162 173 A CA 0.890 53.073 52.037 0.243 0.000 0.662 173 A CB -0.073 18.994 19.000 0.112 0.000 0.812 173 A HN 0.672 nan 8.150 nan 0.000 0.450 174 R N -1.050 119.582 120.500 0.220 0.000 2.750 174 R HA 0.347 4.686 4.340 -0.002 0.000 0.281 174 R C 1.158 177.153 176.300 -0.507 0.000 0.972 174 R CA 0.321 56.375 56.100 -0.077 0.000 0.912 174 R CB 1.556 31.814 30.300 -0.071 0.000 1.187 174 R HN 0.329 nan 8.270 nan 0.000 0.464 175 S N 0.411 115.452 115.700 -1.098 0.000 2.399 175 S HA -0.195 4.274 4.470 -0.002 0.000 0.231 175 S C 1.311 175.631 174.600 -0.467 0.000 1.022 175 S CA 1.664 59.242 58.200 -1.036 0.000 0.983 175 S CB -0.227 62.416 63.200 -0.929 0.000 0.803 175 S HN 0.816 nan 8.310 nan 0.000 0.480 176 D N 1.359 121.558 120.400 -0.334 0.000 2.224 176 D HA -0.146 4.493 4.640 -0.002 0.000 0.205 176 D C 1.603 177.757 176.300 -0.244 0.000 0.965 176 D CA 0.956 54.822 54.000 -0.223 0.000 0.852 176 D CB -0.391 40.319 40.800 -0.149 0.000 0.947 176 D HN 0.610 nan 8.370 nan 0.000 0.494 177 E N 0.506 120.534 120.200 -0.286 0.000 2.072 177 E HA -0.104 4.245 4.350 -0.002 0.000 0.190 177 E C 2.374 178.516 176.600 -0.763 0.000 0.982 177 E CA 0.283 56.452 56.400 -0.386 0.000 0.803 177 E CB 0.014 29.576 29.700 -0.229 0.000 0.755 177 E HN 0.183 nan 8.360 nan 0.000 0.453 178 R N 1.656 121.736 120.500 -0.700 0.000 2.081 178 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 178 R C 2.243 178.364 176.300 -0.299 0.000 1.131 178 R CA 1.586 57.310 56.100 -0.628 0.000 0.960 178 R CB -0.058 30.160 30.300 -0.136 0.000 0.856 178 R HN -0.044 nan 8.270 nan 0.000 0.436 179 K N 0.489 120.751 120.400 -0.231 0.000 2.063 179 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 179 K C 2.282 178.801 176.600 -0.135 0.000 1.048 179 K CA 1.643 57.847 56.287 -0.139 0.000 0.928 179 K CB -0.157 32.266 32.500 -0.130 0.000 0.713 179 K HN 0.077 nan 8.250 nan 0.000 0.442 180 R N -0.523 119.873 120.500 -0.174 0.000 2.096 180 R HA -0.196 4.143 4.340 -0.002 0.000 0.235 180 R C 2.299 178.522 176.300 -0.129 0.000 1.127 180 R CA 1.977 57.994 56.100 -0.138 0.000 0.968 180 R CB -0.276 29.943 30.300 -0.135 0.000 0.861 180 R HN 0.453 nan 8.270 nan 0.000 0.440 181 H N -0.576 118.322 119.070 -0.286 0.000 2.363 181 H HA 0.027 4.582 4.556 -0.002 0.000 0.301 181 H C 1.558 176.805 175.328 -0.135 0.000 1.074 181 H CA 2.169 58.087 56.048 -0.218 0.000 1.354 181 H CB -0.128 29.456 29.762 -0.298 0.000 1.397 181 H HN 0.067 nan 8.280 nan 0.000 0.516 182 T N 0.701 115.184 114.554 -0.118 0.000 2.778 182 T HA -0.175 4.174 4.350 -0.002 0.000 0.269 182 T C 1.832 176.457 174.700 -0.124 0.000 1.050 182 T CA 1.487 63.560 62.100 -0.045 0.000 1.137 182 T CB -0.170 68.753 68.868 0.092 0.000 0.860 182 T HN 0.343 nan 8.240 nan 0.000 0.468 183 K N 0.893 121.203 120.400 -0.150 0.000 2.152 183 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 183 K C 2.261 178.758 176.600 -0.172 0.000 1.048 183 K CA 1.205 57.419 56.287 -0.121 0.000 0.933 183 K CB -0.385 32.052 32.500 -0.104 0.000 0.721 183 K HN 0.598 nan 8.250 nan 0.000 0.447 184 I N -1.758 118.619 120.570 -0.322 0.000 2.700 184 I HA -0.210 3.959 4.170 -0.002 0.000 0.261 184 I C 1.245 177.171 176.117 -0.317 0.000 1.219 184 I CA 1.374 62.473 61.300 -0.335 0.000 1.463 184 I CB -0.416 37.339 38.000 -0.409 0.000 1.092 184 I HN 0.137 nan 8.210 nan 0.000 0.452 185 H N 1.274 120.263 119.070 -0.136 0.000 2.555 185 H HA 0.161 4.716 4.556 -0.001 0.000 0.269 185 H C 2.105 177.404 175.328 -0.048 0.000 0.988 185 H CA 0.858 56.859 56.048 -0.078 0.000 1.178 185 H CB 0.240 29.963 29.762 -0.065 0.000 1.373 185 H HN 0.476 nan 8.280 nan 0.000 0.588 186 L N -0.903 120.336 121.223 0.027 0.000 2.102 186 L HA 0.084 4.423 4.340 -0.002 0.000 0.202 186 L C 1.338 178.208 176.870 -0.000 0.000 1.076 186 L CA 0.676 55.524 54.840 0.014 0.000 0.761 186 L CB 0.323 42.378 42.059 -0.006 0.000 0.921 186 L HN 0.035 nan 8.230 nan 0.000 0.444 187 R N 0.000 120.484 120.500 -0.026 0.000 2.786 187 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 187 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 187 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535