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 1a1h_1_A DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSQSGSL 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 0.000 176.303 176.300 0.005 0.000 0.893 103 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 103 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 104 P HA -0.138 nan 4.420 nan 0.000 0.210 104 P C 0.000 177.236 177.300 -0.107 0.000 1.189 104 P CA 1.300 64.350 63.100 -0.083 0.000 0.920 104 P CB -0.157 31.467 31.700 -0.127 0.000 0.782 105 Y N 0.256 120.601 120.300 0.074 0.000 2.359 105 Y HA 0.428 4.977 4.550 -0.002 0.000 0.330 105 Y C 1.059 177.042 175.900 0.137 0.000 1.143 105 Y CA -0.395 57.773 58.100 0.113 0.000 1.318 105 Y CB 0.343 38.894 38.460 0.152 0.000 1.234 105 Y HN 0.156 nan 8.280 nan 0.000 0.522 106 A N 1.359 124.342 122.820 0.273 0.000 2.527 106 A HA 0.589 4.908 4.320 -0.002 0.000 0.293 106 A C -1.518 176.217 177.584 0.251 0.000 1.117 106 A CA -0.806 51.362 52.037 0.217 0.000 0.723 106 A CB 1.072 20.137 19.000 0.108 0.000 1.313 106 A HN 0.863 nan 8.150 nan 0.000 0.411 107 C N 2.304 121.758 119.300 0.256 0.000 2.246 107 C HA 0.617 5.076 4.460 -0.002 0.000 0.329 107 C C -1.128 173.955 174.990 0.154 0.000 1.221 107 C CA -1.462 57.725 59.018 0.282 0.000 1.697 107 C CB -0.222 27.806 27.740 0.479 0.000 2.312 107 C HN 0.680 nan 8.230 nan 0.000 0.509 108 P HA -0.060 nan 4.420 nan 0.000 0.219 108 P C 0.436 177.731 177.300 -0.009 0.000 1.146 108 P CA 0.688 63.812 63.100 0.041 0.000 0.808 108 P CB -0.085 31.636 31.700 0.035 0.000 0.779 109 V N 1.576 121.449 119.914 -0.068 0.000 2.788 109 V HA -0.100 4.019 4.120 -0.002 0.000 0.307 109 V C 1.872 177.916 176.094 -0.084 0.000 1.069 109 V CA 0.340 62.544 62.300 -0.160 0.000 1.173 109 V CB 0.299 31.833 31.823 -0.482 0.000 0.925 109 V HN 0.114 nan 8.190 nan 0.000 0.492 110 E N 2.735 122.894 120.200 -0.068 0.000 2.019 110 E HA -0.212 4.137 4.350 -0.002 0.000 0.208 110 E C 2.213 178.809 176.600 -0.006 0.000 1.030 110 E CA 2.024 58.407 56.400 -0.028 0.000 0.856 110 E CB -0.717 28.968 29.700 -0.024 0.000 0.781 110 E HN 0.775 nan 8.360 nan 0.000 0.471 111 S N 0.554 116.253 115.700 -0.002 0.000 2.374 111 S HA -0.137 4.332 4.470 -0.002 0.000 0.227 111 S C 1.295 175.936 174.600 0.069 0.000 1.037 111 S CA 0.644 58.865 58.200 0.036 0.000 1.024 111 S CB -0.283 62.949 63.200 0.053 0.000 0.861 111 S HN 0.242 nan 8.310 nan 0.000 0.456 112 C N 2.457 121.816 119.300 0.098 0.000 2.601 112 C HA 0.248 4.707 4.460 -0.002 0.000 0.409 112 C C 0.727 175.779 174.990 0.104 0.000 1.293 112 C CA -0.442 58.674 59.018 0.163 0.000 2.101 112 C CB -0.074 27.877 27.740 0.351 0.000 2.639 112 C HN 0.464 nan 8.230 nan 0.000 0.592 113 D N 1.124 121.569 120.400 0.075 0.000 2.804 113 D HA 0.159 4.798 4.640 -0.002 0.000 0.308 113 D C 0.233 176.524 176.300 -0.016 0.000 1.371 113 D CA -0.186 53.831 54.000 0.028 0.000 0.823 113 D CB 0.246 41.053 40.800 0.011 0.000 1.126 113 D HN 0.362 nan 8.370 nan 0.000 0.467 114 R N 0.694 121.182 120.500 -0.019 0.000 2.643 114 R HA 0.713 5.052 4.340 -0.002 0.000 0.272 114 R C 0.158 176.335 176.300 -0.206 0.000 0.995 114 R CA -0.571 55.419 56.100 -0.184 0.000 1.032 114 R CB 1.604 31.710 30.300 -0.323 0.000 1.126 114 R HN 0.039 nan 8.270 nan 0.000 0.505 115 R N 0.892 121.120 120.500 -0.452 0.000 2.698 115 R HA 0.509 4.848 4.340 -0.002 0.000 0.275 115 R C -1.118 174.779 176.300 -0.672 0.000 1.001 115 R CA -0.698 55.215 56.100 -0.311 0.000 0.896 115 R CB 1.688 31.910 30.300 -0.130 0.000 1.218 115 R HN 0.330 nan 8.270 nan 0.000 0.462 116 F N -0.087 119.906 119.950 0.072 0.000 2.540 116 F HA 0.226 4.752 4.527 -0.002 0.000 0.317 116 F C 1.494 177.384 175.800 0.149 0.000 1.104 116 F CA -0.730 57.309 58.000 0.066 0.000 0.913 116 F CB 2.275 41.288 39.000 0.021 0.000 1.170 116 F HN 0.645 nan 8.300 nan 0.000 0.450 117 S N 0.706 116.549 115.700 0.239 0.000 2.371 117 S HA -0.029 4.440 4.470 -0.002 0.000 0.224 117 S C 0.463 175.216 174.600 0.255 0.000 1.029 117 S CA 0.521 58.857 58.200 0.227 0.000 0.978 117 S CB -0.313 62.962 63.200 0.125 0.000 0.833 117 S HN 0.701 nan 8.310 nan 0.000 0.466 118 Q N 0.863 120.730 119.800 0.110 0.000 2.230 118 Q HA 0.431 4.770 4.340 -0.002 0.000 0.253 118 Q C 0.918 176.650 176.000 -0.448 0.000 0.919 118 Q CA -0.133 55.619 55.803 -0.086 0.000 0.908 118 Q CB 1.601 30.309 28.738 -0.050 0.000 1.245 118 Q HN 0.350 nan 8.270 nan 0.000 0.437 119 S N 2.174 117.336 115.700 -0.896 0.000 2.382 119 S HA -0.143 4.326 4.470 -0.002 0.000 0.228 119 S C 1.726 176.048 174.600 -0.464 0.000 1.027 119 S CA 1.819 59.343 58.200 -1.128 0.000 0.991 119 S CB -0.378 62.356 63.200 -0.777 0.000 0.823 119 S HN 0.877 nan 8.310 nan 0.000 0.469 120 G N 0.287 108.912 108.800 -0.292 0.000 2.442 120 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.219 120 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.219 120 G C 1.634 176.407 174.900 -0.213 0.000 1.141 120 G CA 1.120 46.107 45.100 -0.188 0.000 0.763 120 G HN 0.597 nan 8.290 nan 0.000 0.554 121 S N 0.070 115.628 115.700 -0.237 0.000 2.428 121 S HA -0.035 4.434 4.470 -0.002 0.000 0.230 121 S C 2.082 176.163 174.600 -0.865 0.000 1.014 121 S CA 0.856 58.844 58.200 -0.354 0.000 0.957 121 S CB -0.120 63.022 63.200 -0.098 0.000 0.784 121 S HN 0.287 nan 8.310 nan 0.000 0.499 122 L N 2.422 123.271 121.223 -0.623 0.000 2.027 122 L HA -0.042 4.297 4.340 -0.002 0.000 0.206 122 L C 2.501 179.200 176.870 -0.286 0.000 1.074 122 L CA 2.372 56.899 54.840 -0.523 0.000 0.745 122 L CB -1.544 40.532 42.059 0.027 0.000 0.898 122 L HN 0.413 nan 8.230 nan 0.000 0.433 123 T N -2.500 111.934 114.554 -0.201 0.000 3.035 123 T HA -0.167 4.182 4.350 -0.002 0.000 0.268 123 T C 2.041 176.666 174.700 -0.125 0.000 1.109 123 T CA 1.131 63.163 62.100 -0.113 0.000 1.119 123 T CB -0.450 68.371 68.868 -0.079 0.000 0.900 123 T HN 0.512 nan 8.240 nan 0.000 0.503 124 R N -0.284 120.104 120.500 -0.186 0.000 2.075 124 R HA -0.084 4.255 4.340 -0.002 0.000 0.226 124 R C 2.528 178.747 176.300 -0.135 0.000 1.114 124 R CA 1.429 57.448 56.100 -0.135 0.000 0.972 124 R CB -0.593 29.618 30.300 -0.147 0.000 0.869 124 R HN 0.638 nan 8.270 nan 0.000 0.437 125 H N 0.500 119.366 119.070 -0.339 0.000 2.387 125 H HA -0.037 4.518 4.556 -0.002 0.000 0.299 125 H C 1.763 177.008 175.328 -0.138 0.000 1.090 125 H CA 1.789 57.683 56.048 -0.256 0.000 1.332 125 H CB -0.052 29.455 29.762 -0.425 0.000 1.386 125 H HN 0.158 nan 8.280 nan 0.000 0.516 126 I N 1.114 121.513 120.570 -0.285 0.000 2.530 126 I HA -0.214 3.955 4.170 -0.002 0.000 0.257 126 I C 2.037 178.055 176.117 -0.166 0.000 1.179 126 I CA 1.210 62.403 61.300 -0.179 0.000 1.440 126 I CB -0.805 37.189 38.000 -0.010 0.000 1.087 126 I HN 0.429 nan 8.210 nan 0.000 0.440 127 R N 0.206 120.611 120.500 -0.159 0.000 2.189 127 R HA -0.087 4.252 4.340 -0.002 0.000 0.223 127 R C 2.200 178.418 176.300 -0.137 0.000 1.092 127 R CA 0.910 56.949 56.100 -0.103 0.000 0.989 127 R CB -0.167 30.100 30.300 -0.054 0.000 0.876 127 R HN 0.361 nan 8.270 nan 0.000 0.457 128 I N 0.026 120.435 120.570 -0.269 0.000 2.226 128 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 128 I C 2.169 178.124 176.117 -0.270 0.000 1.100 128 I CA 1.267 62.389 61.300 -0.296 0.000 1.374 128 I CB -0.328 37.404 38.000 -0.446 0.000 1.057 128 I HN 0.213 nan 8.210 nan 0.000 0.413 129 H N -0.030 118.961 119.070 -0.132 0.000 2.343 129 H HA -0.065 4.490 4.556 -0.002 0.000 0.303 129 H C 2.515 177.808 175.328 -0.059 0.000 1.068 129 H CA 2.089 58.085 56.048 -0.086 0.000 1.359 129 H CB -0.666 29.039 29.762 -0.095 0.000 1.402 129 H HN 0.382 nan 8.280 nan 0.000 0.515 130 T N -2.302 112.283 114.554 0.051 0.000 3.055 130 T HA 0.121 4.470 4.350 -0.002 0.000 0.265 130 T C 1.778 176.473 174.700 -0.008 0.000 1.111 130 T CA 0.953 63.063 62.100 0.016 0.000 1.118 130 T CB -0.299 68.569 68.868 -0.001 0.000 0.909 130 T HN 0.547 nan 8.240 nan 0.000 0.501 131 G N 1.070 109.856 108.800 -0.023 0.000 2.153 131 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.252 131 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.252 131 G C -0.152 174.727 174.900 -0.034 0.000 0.994 131 G CA 0.324 45.406 45.100 -0.030 0.000 0.698 131 G HN 0.864 nan 8.290 nan 0.000 0.521 132 Q N 0.169 119.948 119.800 -0.035 0.000 2.311 132 Q HA 0.397 4.736 4.340 -0.002 0.000 0.272 132 Q C -0.096 175.886 176.000 -0.031 0.000 1.012 132 Q CA 0.339 56.117 55.803 -0.042 0.000 0.891 132 Q CB 0.201 28.911 28.738 -0.048 0.000 1.201 132 Q HN 0.394 nan 8.270 nan 0.000 0.391 133 K N 5.819 126.193 120.400 -0.044 0.000 2.687 133 K HA 0.241 4.560 4.320 -0.002 0.000 0.197 133 K C -2.122 174.435 176.600 -0.072 0.000 1.049 133 K CA -1.538 54.740 56.287 -0.015 0.000 1.030 133 K CB 1.507 33.985 32.500 -0.037 0.000 1.261 133 K HN 0.433 nan 8.250 nan 0.000 0.565 134 P HA -0.113 nan 4.420 nan 0.000 0.218 134 P C -0.403 176.548 177.300 -0.582 0.000 1.149 134 P CA 0.876 63.661 63.100 -0.526 0.000 0.817 134 P CB 0.186 31.315 31.700 -0.951 0.000 0.785 135 F N 0.003 119.998 119.950 0.074 0.000 2.385 135 F HA 0.433 4.959 4.527 -0.001 0.000 0.360 135 F C 0.836 176.737 175.800 0.168 0.000 1.122 135 F CA -0.816 57.247 58.000 0.105 0.000 1.090 135 F CB 0.813 39.876 39.000 0.104 0.000 1.150 135 F HN -0.223 nan 8.300 nan 0.000 0.472 136 Q N 2.471 122.426 119.800 0.258 0.000 2.274 136 Q HA 0.419 4.758 4.340 -0.002 0.000 0.260 136 Q C -1.014 175.137 176.000 0.253 0.000 0.974 136 Q CA -0.854 55.085 55.803 0.227 0.000 0.876 136 Q CB 2.033 30.837 28.738 0.110 0.000 1.297 136 Q HN 0.892 nan 8.270 nan 0.000 0.446 137 C N 5.495 124.976 119.300 0.302 0.000 2.442 137 C HA 0.281 4.740 4.460 -0.002 0.000 0.362 137 C C 1.631 176.738 174.990 0.195 0.000 1.242 137 C CA -0.481 58.722 59.018 0.308 0.000 1.741 137 C CB -0.675 27.364 27.740 0.498 0.000 2.378 137 C HN 1.010 nan 8.230 nan 0.000 0.549 138 R N 4.402 124.987 120.500 0.141 0.000 2.357 138 R HA -0.037 4.302 4.340 -0.002 0.000 0.202 138 R C 0.742 177.069 176.300 0.045 0.000 1.047 138 R CA 0.962 57.111 56.100 0.081 0.000 1.034 138 R CB -0.216 30.122 30.300 0.064 0.000 0.875 138 R HN 0.639 nan 8.270 nan 0.000 0.473 139 I N 0.743 121.338 120.570 0.042 0.000 2.947 139 I HA -0.061 4.108 4.170 -0.002 0.000 0.263 139 I C 2.166 178.224 176.117 -0.098 0.000 1.130 139 I CA 0.485 61.731 61.300 -0.091 0.000 1.448 139 I CB -0.459 37.372 38.000 -0.281 0.000 1.222 139 I HN 0.399 nan 8.210 nan 0.000 0.453 140 C N -0.707 118.612 119.300 0.031 0.000 3.336 140 C HA 0.384 4.843 4.460 -0.002 0.000 0.291 140 C C 1.391 176.444 174.990 0.106 0.000 1.363 140 C CA -0.303 58.769 59.018 0.090 0.000 1.737 140 C CB 0.466 28.353 27.740 0.246 0.000 2.274 140 C HN 0.498 nan 8.230 nan 0.000 0.663 141 M N -0.412 119.253 119.600 0.107 0.000 2.901 141 M HA -0.171 4.308 4.480 -0.002 0.000 0.182 141 M C 0.419 176.746 176.300 0.045 0.000 0.641 141 M CA 1.213 56.556 55.300 0.071 0.000 0.689 141 M CB -2.221 30.399 32.600 0.034 0.000 2.484 141 M HN 0.824 nan 8.290 nan 0.000 0.302 142 R N 2.354 122.886 120.500 0.054 0.000 2.537 142 R HA 0.204 4.543 4.340 -0.002 0.000 0.280 142 R C 0.147 176.317 176.300 -0.217 0.000 1.058 142 R CA 0.165 56.188 56.100 -0.128 0.000 1.057 142 R CB 0.563 30.736 30.300 -0.210 0.000 0.973 142 R HN 0.244 nan 8.270 nan 0.000 0.438 143 N N 3.459 121.951 118.700 -0.347 0.000 2.487 143 N HA 0.297 5.036 4.740 -0.002 0.000 0.292 143 N C -1.160 174.010 175.510 -0.566 0.000 1.108 143 N CA 0.022 52.926 53.050 -0.244 0.000 0.956 143 N CB 1.070 39.482 38.487 -0.126 0.000 1.176 143 N HN 0.316 nan 8.380 nan 0.000 0.484 144 F N -0.631 119.356 119.950 0.063 0.000 2.577 144 F HA 0.218 4.744 4.527 -0.001 0.000 0.318 144 F C 1.669 177.579 175.800 0.183 0.000 1.065 144 F CA -0.836 57.222 58.000 0.096 0.000 0.929 144 F CB 1.525 40.584 39.000 0.098 0.000 1.237 144 F HN 0.435 nan 8.300 nan 0.000 0.468 145 S N 0.635 116.530 115.700 0.325 0.000 2.436 145 S HA 0.169 4.638 4.470 -0.002 0.000 0.228 145 S C 0.560 175.369 174.600 0.348 0.000 1.014 145 S CA 0.390 58.748 58.200 0.264 0.000 0.950 145 S CB -0.071 63.223 63.200 0.157 0.000 0.784 145 S HN 0.622 nan 8.310 nan 0.000 0.504 146 R N 0.675 121.331 120.500 0.261 0.000 2.686 146 R HA 0.442 4.781 4.340 -0.002 0.000 0.283 146 R C 1.059 177.105 176.300 -0.424 0.000 0.978 146 R CA 0.233 56.283 56.100 -0.084 0.000 0.897 146 R CB 1.707 31.862 30.300 -0.242 0.000 1.192 146 R HN 0.277 nan 8.270 nan 0.000 0.457 147 S N 0.805 115.869 115.700 -1.060 0.000 2.382 147 S HA -0.214 4.255 4.470 -0.002 0.000 0.228 147 S C 1.370 175.696 174.600 -0.456 0.000 1.027 147 S CA 1.766 59.352 58.200 -1.024 0.000 0.991 147 S CB -0.208 62.356 63.200 -1.059 0.000 0.823 147 S HN 0.794 nan 8.310 nan 0.000 0.469 148 D N 0.933 121.098 120.400 -0.392 0.000 2.149 148 D HA -0.178 4.461 4.640 -0.002 0.000 0.201 148 D C 1.598 177.812 176.300 -0.144 0.000 0.972 148 D CA 1.293 55.140 54.000 -0.255 0.000 0.835 148 D CB -0.918 39.724 40.800 -0.264 0.000 0.966 148 D HN 0.480 nan 8.370 nan 0.000 0.476 149 H N -0.087 118.885 119.070 -0.163 0.000 2.470 149 H HA 0.089 4.643 4.556 -0.002 0.000 0.289 149 H C 2.057 177.169 175.328 -0.361 0.000 1.033 149 H CA 0.470 56.419 56.048 -0.165 0.000 1.331 149 H CB -0.210 29.519 29.762 -0.055 0.000 1.414 149 H HN 0.188 nan 8.280 nan 0.000 0.545 150 L N 0.355 121.403 121.223 -0.292 0.000 2.056 150 L HA -0.085 4.254 4.340 -0.002 0.000 0.207 150 L C 2.066 178.803 176.870 -0.222 0.000 1.078 150 L CA 1.637 56.194 54.840 -0.473 0.000 0.749 150 L CB -0.825 41.128 42.059 -0.177 0.000 0.901 150 L HN 0.046 nan 8.230 nan 0.000 0.433 151 T N -0.561 113.911 114.554 -0.137 0.000 2.652 151 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 151 T C 1.790 176.459 174.700 -0.051 0.000 1.039 151 T CA 2.386 64.444 62.100 -0.069 0.000 1.153 151 T CB -0.729 68.105 68.868 -0.057 0.000 0.863 151 T HN 0.715 nan 8.240 nan 0.000 0.428 152 T N 0.087 114.618 114.554 -0.039 0.000 2.833 152 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 152 T C 1.797 176.450 174.700 -0.077 0.000 1.054 152 T CA 1.825 63.911 62.100 -0.022 0.000 1.135 152 T CB -0.683 68.193 68.868 0.012 0.000 0.869 152 T HN 0.615 nan 8.240 nan 0.000 0.466 153 H N 1.608 120.542 119.070 -0.228 0.000 2.352 153 H HA 0.076 4.631 4.556 -0.002 0.000 0.299 153 H C 1.950 177.145 175.328 -0.222 0.000 1.097 153 H CA 1.709 57.591 56.048 -0.277 0.000 1.311 153 H CB -0.724 28.691 29.762 -0.577 0.000 1.377 153 H HN 0.410 nan 8.280 nan 0.000 0.504 154 I N 0.415 120.835 120.570 -0.250 0.000 2.423 154 I HA -0.257 3.912 4.170 -0.002 0.000 0.254 154 I C 2.232 178.248 176.117 -0.167 0.000 1.151 154 I CA 1.237 62.447 61.300 -0.150 0.000 1.421 154 I CB -0.282 37.737 38.000 0.032 0.000 1.079 154 I HN 0.319 nan 8.210 nan 0.000 0.431 155 R N 0.178 120.583 120.500 -0.159 0.000 2.237 155 R HA -0.098 4.241 4.340 -0.002 0.000 0.219 155 R C 2.289 178.503 176.300 -0.143 0.000 1.080 155 R CA 1.649 57.689 56.100 -0.099 0.000 0.995 155 R CB -0.497 29.778 30.300 -0.041 0.000 0.875 155 R HN 0.526 nan 8.270 nan 0.000 0.462 156 T N -1.992 112.384 114.554 -0.297 0.000 2.951 156 T HA -0.087 4.262 4.350 -0.002 0.000 0.268 156 T C 1.528 176.082 174.700 -0.243 0.000 1.073 156 T CA 0.877 62.798 62.100 -0.298 0.000 1.134 156 T CB -0.106 68.516 68.868 -0.410 0.000 0.884 156 T HN 0.250 nan 8.240 nan 0.000 0.479 157 H N 1.681 120.665 119.070 -0.143 0.000 2.370 157 H HA 0.116 4.671 4.556 -0.002 0.000 0.304 157 H C 2.902 178.197 175.328 -0.054 0.000 1.055 157 H CA 1.985 57.983 56.048 -0.084 0.000 1.373 157 H CB -0.725 28.991 29.762 -0.077 0.000 1.423 157 H HN 0.643 nan 8.280 nan 0.000 0.533 158 T N -2.510 112.088 114.554 0.073 0.000 3.014 158 T HA 0.147 4.496 4.350 -0.002 0.000 0.263 158 T C 1.794 176.494 174.700 -0.000 0.000 1.078 158 T CA 1.056 63.173 62.100 0.029 0.000 1.135 158 T CB -0.172 68.705 68.868 0.016 0.000 0.895 158 T HN 0.528 nan 8.240 nan 0.000 0.480 159 G N 1.339 110.129 108.800 -0.016 0.000 2.143 159 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.249 159 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.249 159 G C -0.188 174.693 174.900 -0.032 0.000 0.981 159 G CA 0.234 45.318 45.100 -0.028 0.000 0.665 159 G HN 0.879 nan 8.290 nan 0.000 0.528 160 E N 0.745 120.929 120.200 -0.027 0.000 2.376 160 E HA 0.409 4.758 4.350 -0.002 0.000 0.266 160 E C -0.019 176.569 176.600 -0.021 0.000 1.009 160 E CA 0.078 56.459 56.400 -0.031 0.000 0.902 160 E CB 0.166 29.849 29.700 -0.029 0.000 0.972 160 E HN 0.341 nan 8.360 nan 0.000 0.439 161 K N 5.670 126.049 120.400 -0.035 0.000 2.756 161 K HA 0.218 4.537 4.320 -0.002 0.000 0.218 161 K C -2.264 174.301 176.600 -0.058 0.000 1.057 161 K CA -1.534 54.752 56.287 -0.002 0.000 1.056 161 K CB 1.751 34.230 32.500 -0.035 0.000 1.235 161 K HN 0.323 nan 8.250 nan 0.000 0.547 162 P HA -0.055 nan 4.420 nan 0.000 0.233 162 P C -0.545 176.401 177.300 -0.590 0.000 1.167 162 P CA 0.640 63.458 63.100 -0.469 0.000 0.770 162 P CB 0.153 31.387 31.700 -0.776 0.000 0.837 163 F N 0.227 120.216 119.950 0.066 0.000 2.347 163 F HA 0.571 5.098 4.527 -0.001 0.000 0.366 163 F C 0.622 176.517 175.800 0.157 0.000 1.107 163 F CA -1.390 56.673 58.000 0.105 0.000 1.058 163 F CB 0.742 39.813 39.000 0.119 0.000 1.236 163 F HN -0.219 nan 8.300 nan 0.000 0.456 164 A N 2.251 125.202 122.820 0.218 0.000 2.301 164 A HA 0.492 4.811 4.320 -0.002 0.000 0.312 164 A C -0.284 177.431 177.584 0.218 0.000 1.182 164 A CA -0.735 51.408 52.037 0.177 0.000 0.826 164 A CB 0.626 19.669 19.000 0.071 0.000 1.134 164 A HN 0.951 nan 8.150 nan 0.000 0.501 165 C N 2.208 121.663 119.300 0.258 0.000 2.653 165 C HA 0.159 4.618 4.460 -0.002 0.000 0.421 165 C C 1.221 176.312 174.990 0.168 0.000 1.334 165 C CA -0.090 59.098 59.018 0.284 0.000 1.885 165 C CB -0.817 27.192 27.740 0.448 0.000 2.645 165 C HN 0.906 nan 8.230 nan 0.000 0.601 166 D N 2.822 123.301 120.400 0.132 0.000 2.178 166 D HA -0.086 4.553 4.640 -0.002 0.000 0.202 166 D C 1.939 178.249 176.300 0.017 0.000 0.974 166 D CA 1.390 55.430 54.000 0.066 0.000 0.841 166 D CB 0.116 40.948 40.800 0.054 0.000 0.953 166 D HN 0.603 nan 8.370 nan 0.000 0.478 167 I N 0.576 121.134 120.570 -0.019 0.000 2.235 167 I HA -0.132 4.037 4.170 -0.002 0.000 0.241 167 I C 2.480 178.496 176.117 -0.169 0.000 1.085 167 I CA 0.918 62.109 61.300 -0.181 0.000 1.378 167 I CB -0.955 36.741 38.000 -0.506 0.000 1.076 167 I HN 0.180 nan 8.210 nan 0.000 0.415 168 C N -0.892 118.366 119.300 -0.069 0.000 3.228 168 C HA 0.634 5.093 4.460 -0.002 0.000 0.290 168 C C 1.791 176.821 174.990 0.065 0.000 1.301 168 C CA 0.143 59.179 59.018 0.029 0.000 1.703 168 C CB 0.033 27.875 27.740 0.170 0.000 2.141 168 C HN 0.679 nan 8.230 nan 0.000 0.656 169 G N 1.405 110.252 108.800 0.079 0.000 2.179 169 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.260 169 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.260 169 G C 0.297 175.205 174.900 0.013 0.000 0.977 169 G CA 0.409 45.537 45.100 0.046 0.000 0.641 169 G HN 0.952 nan 8.290 nan 0.000 0.533 170 R N 1.101 121.606 120.500 0.009 0.000 2.585 170 R HA 0.351 4.690 4.340 -0.002 0.000 0.275 170 R C 0.290 176.418 176.300 -0.287 0.000 1.018 170 R CA 0.350 56.340 56.100 -0.182 0.000 1.072 170 R CB 0.226 30.360 30.300 -0.276 0.000 0.953 170 R HN 0.325 nan 8.270 nan 0.000 0.419 171 K N 3.616 123.752 120.400 -0.440 0.000 2.110 171 K HA 0.345 4.664 4.320 -0.002 0.000 0.263 171 K C -1.023 175.142 176.600 -0.725 0.000 0.975 171 K CA -0.356 55.720 56.287 -0.351 0.000 0.895 171 K CB 1.116 33.508 32.500 -0.180 0.000 1.060 171 K HN 0.325 nan 8.250 nan 0.000 0.448 172 F N -0.639 119.341 119.950 0.050 0.000 2.588 172 F HA 0.308 4.834 4.527 -0.002 0.000 0.310 172 F C 0.797 176.705 175.800 0.180 0.000 1.082 172 F CA -0.916 57.129 58.000 0.075 0.000 0.929 172 F CB 1.757 40.790 39.000 0.054 0.000 1.254 172 F HN 0.601 nan 8.300 nan 0.000 0.455 173 A N 1.830 124.825 122.820 0.291 0.000 2.014 173 A HA 0.137 4.456 4.320 -0.002 0.000 0.218 173 A C 0.882 178.677 177.584 0.351 0.000 1.163 173 A CA 0.986 53.171 52.037 0.246 0.000 0.652 173 A CB -0.124 18.942 19.000 0.109 0.000 0.808 173 A HN 0.701 nan 8.150 nan 0.000 0.449 174 R N -0.988 119.639 120.500 0.212 0.000 2.670 174 R HA 0.334 4.673 4.340 -0.002 0.000 0.289 174 R C 1.310 177.323 176.300 -0.478 0.000 0.965 174 R CA 0.364 56.399 56.100 -0.109 0.000 0.899 174 R CB 1.587 31.839 30.300 -0.081 0.000 1.173 174 R HN 0.355 nan 8.270 nan 0.000 0.456 175 S N 0.929 115.975 115.700 -1.091 0.000 2.382 175 S HA -0.202 4.267 4.470 -0.002 0.000 0.228 175 S C 1.325 175.669 174.600 -0.426 0.000 1.027 175 S CA 1.693 59.309 58.200 -0.973 0.000 0.991 175 S CB -0.183 62.457 63.200 -0.933 0.000 0.823 175 S HN 0.810 nan 8.310 nan 0.000 0.469 176 D N 1.408 121.618 120.400 -0.317 0.000 2.224 176 D HA -0.145 4.494 4.640 -0.002 0.000 0.205 176 D C 1.631 177.796 176.300 -0.225 0.000 0.965 176 D CA 1.019 54.892 54.000 -0.212 0.000 0.852 176 D CB -0.465 40.247 40.800 -0.147 0.000 0.947 176 D HN 0.628 nan 8.370 nan 0.000 0.494 177 E N 0.588 120.636 120.200 -0.253 0.000 2.072 177 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 177 E C 2.366 178.553 176.600 -0.688 0.000 0.985 177 E CA 0.460 56.666 56.400 -0.325 0.000 0.801 177 E CB -0.034 29.576 29.700 -0.149 0.000 0.750 177 E HN 0.204 nan 8.360 nan 0.000 0.452 178 R N 1.664 121.752 120.500 -0.687 0.000 2.081 178 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 178 R C 2.315 178.420 176.300 -0.325 0.000 1.131 178 R CA 1.684 57.363 56.100 -0.700 0.000 0.960 178 R CB -0.054 30.149 30.300 -0.161 0.000 0.856 178 R HN -0.041 nan 8.270 nan 0.000 0.436 179 K N 0.540 120.801 120.400 -0.231 0.000 2.032 179 K HA -0.225 4.094 4.320 -0.002 0.000 0.209 179 K C 2.258 178.775 176.600 -0.138 0.000 1.048 179 K CA 1.760 57.964 56.287 -0.139 0.000 0.927 179 K CB -0.202 32.224 32.500 -0.123 0.000 0.712 179 K HN 0.103 nan 8.250 nan 0.000 0.441 180 R N -0.430 119.965 120.500 -0.174 0.000 2.127 180 R HA -0.212 4.127 4.340 -0.002 0.000 0.238 180 R C 2.308 178.526 176.300 -0.137 0.000 1.134 180 R CA 2.022 58.038 56.100 -0.140 0.000 0.975 180 R CB -0.285 29.935 30.300 -0.133 0.000 0.865 180 R HN 0.467 nan 8.270 nan 0.000 0.447 181 H N -0.636 118.257 119.070 -0.296 0.000 2.343 181 H HA 0.026 4.581 4.556 -0.002 0.000 0.303 181 H C 1.608 176.864 175.328 -0.120 0.000 1.068 181 H CA 2.208 58.118 56.048 -0.230 0.000 1.359 181 H CB -0.196 29.335 29.762 -0.385 0.000 1.402 181 H HN 0.062 nan 8.280 nan 0.000 0.515 182 T N 1.459 115.942 114.554 -0.119 0.000 2.721 182 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 182 T C 1.736 176.378 174.700 -0.096 0.000 1.038 182 T CA 1.984 64.070 62.100 -0.022 0.000 1.145 182 T CB -0.277 68.641 68.868 0.083 0.000 0.858 182 T HN 0.651 nan 8.240 nan 0.000 0.459 183 K N 2.048 122.368 120.400 -0.133 0.000 2.362 183 K HA -0.007 4.312 4.320 -0.002 0.000 0.200 183 K C 2.260 178.767 176.600 -0.156 0.000 1.046 183 K CA 1.177 57.401 56.287 -0.106 0.000 0.952 183 K CB -0.818 31.631 32.500 -0.084 0.000 0.753 183 K HN 0.598 nan 8.250 nan 0.000 0.466 184 I N -1.428 118.960 120.570 -0.303 0.000 2.756 184 I HA -0.114 4.055 4.170 -0.002 0.000 0.262 184 I C 1.143 177.072 176.117 -0.314 0.000 1.225 184 I CA 0.833 61.938 61.300 -0.325 0.000 1.472 184 I CB -0.497 37.254 38.000 -0.415 0.000 1.094 184 I HN 0.116 nan 8.210 nan 0.000 0.454 185 H N 1.488 120.479 119.070 -0.131 0.000 2.547 185 H HA 0.225 4.780 4.556 -0.001 0.000 0.266 185 H C 1.844 177.146 175.328 -0.044 0.000 0.988 185 H CA 0.622 56.627 56.048 -0.071 0.000 1.147 185 H CB 0.264 29.995 29.762 -0.052 0.000 1.365 185 H HN 0.482 nan 8.280 nan 0.000 0.589 186 L N -0.074 121.166 121.223 0.028 0.000 2.509 186 L HA 0.072 4.411 4.340 -0.002 0.000 0.222 186 L C 1.073 177.946 176.870 0.005 0.000 1.123 186 L CA 0.075 54.925 54.840 0.016 0.000 0.856 186 L CB 0.025 42.081 42.059 -0.004 0.000 0.985 186 L HN 0.147 nan 8.230 nan 0.000 0.456 187 R N 0.000 120.497 120.500 -0.005 0.000 2.786 187 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 187 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 187 R CB 0.000 30.302 30.300 0.004 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535