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 1jk1_1_A DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSRSAEL 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 0.000 176.250 176.300 -0.084 0.000 0.893 103 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 103 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 104 P HA 0.094 nan 4.420 nan 0.000 0.257 104 P C -0.748 176.168 177.300 -0.640 0.000 1.281 104 P CA 0.334 63.173 63.100 -0.435 0.000 0.826 104 P CB 0.260 31.612 31.700 -0.580 0.000 1.237 105 Y N 0.592 120.951 120.300 0.097 0.000 2.749 105 Y HA 0.555 5.104 4.550 -0.002 0.000 0.343 105 Y C 0.571 176.584 175.900 0.189 0.000 1.015 105 Y CA -1.369 56.811 58.100 0.133 0.000 1.270 105 Y CB 0.639 39.189 38.460 0.150 0.000 1.097 105 Y HN -0.057 nan 8.280 nan 0.000 0.571 106 A N 0.776 123.730 122.820 0.224 0.000 2.322 106 A HA 0.433 4.752 4.320 -0.002 0.000 0.269 106 A C -0.136 177.597 177.584 0.249 0.000 1.094 106 A CA -0.557 51.602 52.037 0.202 0.000 0.807 106 A CB 0.399 19.463 19.000 0.106 0.000 1.047 106 A HN 0.843 nan 8.150 nan 0.000 0.487 107 C N 4.809 124.276 119.300 0.278 0.000 2.464 107 C HA 0.428 4.887 4.460 -0.002 0.000 0.370 107 C C -0.172 174.924 174.990 0.177 0.000 1.267 107 C CA -1.256 57.944 59.018 0.303 0.000 1.781 107 C CB -0.200 27.823 27.740 0.472 0.000 2.431 107 C HN 0.761 nan 8.230 nan 0.000 0.556 108 P HA -0.094 nan 4.420 nan 0.000 0.216 108 P C 0.585 177.899 177.300 0.023 0.000 1.150 108 P CA 1.036 64.176 63.100 0.068 0.000 0.837 108 P CB -0.207 31.528 31.700 0.059 0.000 0.786 109 V N 4.397 124.303 119.914 -0.013 0.000 2.539 109 V HA -0.101 4.018 4.120 -0.002 0.000 0.300 109 V C 2.365 178.416 176.094 -0.073 0.000 1.019 109 V CA 0.466 62.695 62.300 -0.119 0.000 1.160 109 V CB 0.005 31.591 31.823 -0.395 0.000 0.901 109 V HN 0.297 nan 8.190 nan 0.000 0.481 110 E N 4.751 124.917 120.200 -0.057 0.000 2.097 110 E HA -0.252 4.097 4.350 -0.002 0.000 0.196 110 E C 1.718 178.304 176.600 -0.023 0.000 1.000 110 E CA 2.026 58.409 56.400 -0.028 0.000 0.804 110 E CB -0.505 29.180 29.700 -0.024 0.000 0.740 110 E HN 0.789 nan 8.360 nan 0.000 0.454 111 S N -0.418 115.254 115.700 -0.046 0.000 2.754 111 S HA 0.177 4.646 4.470 -0.002 0.000 0.223 111 S C 0.673 175.279 174.600 0.010 0.000 0.951 111 S CA -0.159 58.029 58.200 -0.021 0.000 0.954 111 S CB -0.895 62.289 63.200 -0.027 0.000 0.780 111 S HN 0.397 nan 8.310 nan 0.000 0.509 112 C N 1.251 120.565 119.300 0.023 0.000 2.498 112 C HA 0.637 5.096 4.460 -0.002 0.000 0.316 112 C C -0.544 174.513 174.990 0.111 0.000 1.209 112 C CA -0.628 58.458 59.018 0.114 0.000 1.518 112 C CB 1.222 29.099 27.740 0.228 0.000 2.147 112 C HN 0.509 nan 8.230 nan 0.000 0.483 113 D N 2.926 123.386 120.400 0.101 0.000 2.894 113 D HA 0.300 4.939 4.640 -0.002 0.000 0.273 113 D C 0.232 176.550 176.300 0.030 0.000 1.328 113 D CA -0.114 53.920 54.000 0.058 0.000 0.845 113 D CB 0.029 40.845 40.800 0.027 0.000 1.072 113 D HN 0.426 nan 8.370 nan 0.000 0.484 114 R N 0.624 121.167 120.500 0.071 0.000 2.540 114 R HA 0.636 4.975 4.340 -0.002 0.000 0.287 114 R C -0.081 176.189 176.300 -0.051 0.000 0.980 114 R CA -0.512 55.549 56.100 -0.066 0.000 0.966 114 R CB 1.226 31.449 30.300 -0.130 0.000 1.106 114 R HN 0.166 nan 8.270 nan 0.000 0.480 115 R N 1.501 121.823 120.500 -0.297 0.000 2.621 115 R HA 0.468 4.807 4.340 -0.002 0.000 0.284 115 R C -1.042 174.990 176.300 -0.446 0.000 0.998 115 R CA -0.568 55.437 56.100 -0.158 0.000 0.895 115 R CB 1.665 31.912 30.300 -0.089 0.000 1.195 115 R HN 0.328 nan 8.270 nan 0.000 0.450 116 F N -0.511 119.485 119.950 0.077 0.000 2.561 116 F HA 0.313 4.838 4.527 -0.002 0.000 0.321 116 F C 1.302 177.205 175.800 0.171 0.000 1.065 116 F CA -0.604 57.456 58.000 0.100 0.000 0.934 116 F CB 2.280 41.342 39.000 0.103 0.000 1.215 116 F HN 0.415 nan 8.300 nan 0.000 0.471 117 S N 0.120 115.994 115.700 0.291 0.000 2.461 117 S HA 0.089 4.558 4.470 -0.002 0.000 0.228 117 S C 0.600 175.418 174.600 0.363 0.000 1.005 117 S CA 0.486 58.828 58.200 0.237 0.000 0.942 117 S CB -0.025 63.255 63.200 0.134 0.000 0.776 117 S HN 0.469 nan 8.310 nan 0.000 0.514 118 R N -0.303 120.409 120.500 0.354 0.000 2.725 118 R HA 0.392 4.731 4.340 -0.002 0.000 0.277 118 R C 0.463 176.680 176.300 -0.138 0.000 0.987 118 R CA -0.213 55.986 56.100 0.166 0.000 0.901 118 R CB 1.229 31.575 30.300 0.078 0.000 1.207 118 R HN -0.020 nan 8.270 nan 0.000 0.463 119 S N 1.289 116.589 115.700 -0.667 0.000 2.382 119 S HA -0.170 4.299 4.470 -0.002 0.000 0.228 119 S C 1.806 176.201 174.600 -0.340 0.000 1.027 119 S CA 1.399 59.138 58.200 -0.769 0.000 0.991 119 S CB -0.156 62.559 63.200 -0.809 0.000 0.823 119 S HN 0.739 nan 8.310 nan 0.000 0.469 120 A N 1.424 124.109 122.820 -0.225 0.000 1.986 120 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 120 A C 2.023 179.511 177.584 -0.161 0.000 1.171 120 A CA 1.753 53.703 52.037 -0.146 0.000 0.640 120 A CB -0.507 18.440 19.000 -0.088 0.000 0.811 120 A HN 0.397 nan 8.150 nan 0.000 0.451 121 E N -0.619 119.472 120.200 -0.182 0.000 2.158 121 E HA 0.044 4.393 4.350 -0.002 0.000 0.191 121 E C 1.873 178.061 176.600 -0.688 0.000 0.982 121 E CA 0.320 56.541 56.400 -0.300 0.000 0.823 121 E CB -0.220 29.436 29.700 -0.074 0.000 0.766 121 E HN 0.603 nan 8.360 nan 0.000 0.468 122 L N 0.337 121.235 121.223 -0.542 0.000 2.109 122 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 122 L C 1.760 178.483 176.870 -0.245 0.000 1.086 122 L CA 1.355 55.925 54.840 -0.450 0.000 0.760 122 L CB -0.280 41.719 42.059 -0.100 0.000 0.910 122 L HN 0.218 nan 8.230 nan 0.000 0.437 123 T N -0.761 113.676 114.554 -0.196 0.000 2.746 123 T HA -0.253 4.096 4.350 -0.002 0.000 0.267 123 T C 1.904 176.532 174.700 -0.119 0.000 1.039 123 T CA 1.542 63.566 62.100 -0.127 0.000 1.142 123 T CB -0.212 68.592 68.868 -0.106 0.000 0.866 123 T HN 0.328 nan 8.240 nan 0.000 0.444 124 R N -0.027 120.390 120.500 -0.138 0.000 2.075 124 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 124 R C 2.467 178.710 176.300 -0.095 0.000 1.126 124 R CA 1.662 57.708 56.100 -0.091 0.000 0.963 124 R CB -0.361 29.889 30.300 -0.082 0.000 0.858 124 R HN 0.496 nan 8.270 nan 0.000 0.435 125 H N 0.429 119.329 119.070 -0.284 0.000 2.387 125 H HA -0.052 4.503 4.556 -0.002 0.000 0.299 125 H C 1.825 177.043 175.328 -0.184 0.000 1.090 125 H CA 1.704 57.602 56.048 -0.251 0.000 1.332 125 H CB -0.097 29.384 29.762 -0.468 0.000 1.386 125 H HN 0.155 nan 8.280 nan 0.000 0.516 126 I N 1.117 121.483 120.570 -0.339 0.000 2.335 126 I HA -0.232 3.937 4.170 -0.002 0.000 0.251 126 I C 2.032 178.013 176.117 -0.227 0.000 1.129 126 I CA 1.255 62.393 61.300 -0.270 0.000 1.402 126 I CB -0.754 37.194 38.000 -0.087 0.000 1.069 126 I HN 0.419 nan 8.210 nan 0.000 0.424 127 R N 0.167 120.562 120.500 -0.173 0.000 2.200 127 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 127 R C 2.160 178.381 176.300 -0.133 0.000 1.127 127 R CA 1.003 57.039 56.100 -0.106 0.000 0.989 127 R CB -0.295 29.976 30.300 -0.048 0.000 0.869 127 R HN 0.375 nan 8.270 nan 0.000 0.459 128 I N 0.018 120.430 120.570 -0.263 0.000 2.252 128 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 128 I C 2.114 178.090 176.117 -0.235 0.000 1.102 128 I CA 1.254 62.388 61.300 -0.277 0.000 1.385 128 I CB -0.254 37.489 38.000 -0.428 0.000 1.064 128 I HN 0.196 nan 8.210 nan 0.000 0.414 129 H N -0.289 118.713 119.070 -0.113 0.000 2.403 129 H HA -0.030 4.525 4.556 -0.002 0.000 0.298 129 H C 2.476 177.771 175.328 -0.055 0.000 1.059 129 H CA 1.923 57.926 56.048 -0.076 0.000 1.363 129 H CB -0.603 29.104 29.762 -0.092 0.000 1.410 129 H HN 0.392 nan 8.280 nan 0.000 0.528 130 T N -2.670 111.908 114.554 0.040 0.000 3.023 130 T HA 0.133 4.482 4.350 -0.002 0.000 0.266 130 T C 1.825 176.521 174.700 -0.006 0.000 1.093 130 T CA 0.949 63.055 62.100 0.011 0.000 1.129 130 T CB -0.224 68.638 68.868 -0.010 0.000 0.899 130 T HN 0.500 nan 8.240 nan 0.000 0.491 131 G N 0.981 109.772 108.800 -0.016 0.000 2.143 131 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 131 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 131 G C -0.056 174.827 174.900 -0.027 0.000 0.991 131 G CA 0.188 45.276 45.100 -0.020 0.000 0.689 131 G HN 0.874 nan 8.290 nan 0.000 0.522 132 Q N 0.766 120.549 119.800 -0.029 0.000 2.263 132 Q HA 0.475 4.815 4.340 -0.002 0.000 0.270 132 Q C 0.251 176.238 176.000 -0.022 0.000 1.104 132 Q CA 0.660 56.441 55.803 -0.036 0.000 0.909 132 Q CB 0.134 28.847 28.738 -0.042 0.000 1.214 132 Q HN 0.404 nan 8.270 nan 0.000 0.400 133 K N 6.453 126.832 120.400 -0.035 0.000 2.562 133 K HA 0.238 4.557 4.320 -0.002 0.000 0.206 133 K C -2.078 174.483 176.600 -0.065 0.000 1.033 133 K CA -1.618 54.667 56.287 -0.003 0.000 1.029 133 K CB 1.304 33.790 32.500 -0.023 0.000 1.393 133 K HN 0.460 nan 8.250 nan 0.000 0.539 134 P HA -0.099 nan 4.420 nan 0.000 0.225 134 P C -0.522 176.351 177.300 -0.710 0.000 1.148 134 P CA 0.828 63.583 63.100 -0.575 0.000 0.779 134 P CB 0.174 31.283 31.700 -0.985 0.000 0.780 135 F N -0.162 119.843 119.950 0.093 0.000 2.403 135 F HA 0.431 4.957 4.527 -0.002 0.000 0.355 135 F C 0.655 176.583 175.800 0.212 0.000 1.119 135 F CA -0.943 57.135 58.000 0.129 0.000 1.007 135 F CB 1.038 40.111 39.000 0.123 0.000 1.194 135 F HN -0.268 nan 8.300 nan 0.000 0.443 136 Q N 2.249 122.214 119.800 0.274 0.000 2.235 136 Q HA 0.453 4.792 4.340 -0.002 0.000 0.256 136 Q C -0.907 175.261 176.000 0.280 0.000 0.951 136 Q CA -0.772 55.182 55.803 0.253 0.000 0.890 136 Q CB 2.043 30.855 28.738 0.122 0.000 1.279 136 Q HN 0.876 nan 8.270 nan 0.000 0.444 137 C N 4.644 124.146 119.300 0.336 0.000 2.394 137 C HA 0.332 4.791 4.460 -0.002 0.000 0.362 137 C C 1.430 176.547 174.990 0.211 0.000 1.268 137 C CA -0.410 58.808 59.018 0.334 0.000 1.828 137 C CB -0.372 27.697 27.740 0.549 0.000 2.442 137 C HN 1.052 nan 8.230 nan 0.000 0.549 138 R N 3.414 124.004 120.500 0.150 0.000 2.105 138 R HA -0.116 4.223 4.340 -0.002 0.000 0.239 138 R C 1.532 177.858 176.300 0.042 0.000 1.135 138 R CA 1.725 57.875 56.100 0.082 0.000 0.967 138 R CB -0.122 30.214 30.300 0.060 0.000 0.861 138 R HN 0.778 nan 8.270 nan 0.000 0.442 139 I N 0.101 120.680 120.570 0.016 0.000 2.193 139 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 139 I C 2.375 178.428 176.117 -0.108 0.000 1.084 139 I CA 1.087 62.307 61.300 -0.134 0.000 1.365 139 I CB -0.170 37.579 38.000 -0.419 0.000 1.064 139 I HN 0.338 nan 8.210 nan 0.000 0.410 140 C N -1.081 118.235 119.300 0.026 0.000 3.038 140 C HA 0.376 4.835 4.460 -0.002 0.000 0.279 140 C C 1.294 176.355 174.990 0.118 0.000 1.276 140 C CA -0.688 58.395 59.018 0.108 0.000 1.697 140 C CB 0.453 28.365 27.740 0.286 0.000 2.032 140 C HN 0.571 nan 8.230 nan 0.000 0.636 141 M N -0.040 119.633 119.600 0.122 0.000 2.856 141 M HA -0.166 4.313 4.480 -0.002 0.000 0.189 141 M C 0.250 176.583 176.300 0.054 0.000 0.612 141 M CA 1.138 56.488 55.300 0.083 0.000 0.673 141 M CB -2.518 30.108 32.600 0.042 0.000 2.440 141 M HN 0.836 nan 8.290 nan 0.000 0.437 142 R N 1.481 122.025 120.500 0.072 0.000 2.390 142 R HA 0.414 4.753 4.340 -0.002 0.000 0.291 142 R C -0.036 176.125 176.300 -0.230 0.000 1.070 142 R CA -0.109 55.916 56.100 -0.126 0.000 1.014 142 R CB 0.752 30.921 30.300 -0.217 0.000 1.007 142 R HN 0.351 nan 8.270 nan 0.000 0.466 143 N N 2.375 120.855 118.700 -0.366 0.000 2.509 143 N HA 0.323 5.062 4.740 -0.002 0.000 0.287 143 N C -1.434 173.710 175.510 -0.611 0.000 1.121 143 N CA -0.104 52.787 53.050 -0.265 0.000 0.977 143 N CB 0.917 39.323 38.487 -0.135 0.000 1.167 143 N HN 0.300 nan 8.380 nan 0.000 0.476 144 F N -0.827 119.172 119.950 0.081 0.000 2.588 144 F HA 0.281 4.807 4.527 -0.001 0.000 0.314 144 F C 1.322 177.258 175.800 0.226 0.000 1.069 144 F CA -0.869 57.205 58.000 0.123 0.000 0.931 144 F CB 1.809 40.884 39.000 0.125 0.000 1.260 144 F HN 0.516 nan 8.300 nan 0.000 0.465 145 S N 0.671 116.588 115.700 0.361 0.000 2.436 145 S HA 0.182 4.651 4.470 -0.002 0.000 0.228 145 S C 0.599 175.446 174.600 0.412 0.000 1.014 145 S CA 0.401 58.785 58.200 0.305 0.000 0.950 145 S CB -0.025 63.287 63.200 0.187 0.000 0.784 145 S HN 0.624 nan 8.310 nan 0.000 0.504 146 R N 0.575 121.243 120.500 0.280 0.000 2.750 146 R HA 0.454 4.793 4.340 -0.002 0.000 0.281 146 R C 1.046 176.978 176.300 -0.613 0.000 0.972 146 R CA 0.226 56.224 56.100 -0.170 0.000 0.912 146 R CB 1.754 31.886 30.300 -0.279 0.000 1.187 146 R HN 0.300 nan 8.270 nan 0.000 0.464 147 S N 0.650 115.539 115.700 -1.352 0.000 2.368 147 S HA -0.186 4.283 4.470 -0.002 0.000 0.224 147 S C 1.350 175.649 174.600 -0.501 0.000 1.029 147 S CA 1.574 59.079 58.200 -1.158 0.000 0.988 147 S CB -0.193 62.355 63.200 -1.087 0.000 0.838 147 S HN 0.796 nan 8.310 nan 0.000 0.462 148 D N 1.088 121.224 120.400 -0.439 0.000 2.178 148 D HA -0.197 4.442 4.640 -0.002 0.000 0.202 148 D C 1.546 177.746 176.300 -0.165 0.000 0.974 148 D CA 1.299 55.131 54.000 -0.280 0.000 0.841 148 D CB -0.826 39.805 40.800 -0.281 0.000 0.953 148 D HN 0.476 nan 8.370 nan 0.000 0.478 149 H N -0.093 118.867 119.070 -0.183 0.000 2.470 149 H HA 0.097 4.652 4.556 -0.002 0.000 0.289 149 H C 2.080 177.197 175.328 -0.350 0.000 1.033 149 H CA 0.359 56.303 56.048 -0.174 0.000 1.331 149 H CB -0.214 29.506 29.762 -0.071 0.000 1.414 149 H HN 0.179 nan 8.280 nan 0.000 0.545 150 L N 0.502 121.550 121.223 -0.291 0.000 2.056 150 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 150 L C 2.059 178.801 176.870 -0.213 0.000 1.078 150 L CA 1.727 56.292 54.840 -0.459 0.000 0.749 150 L CB -0.924 41.029 42.059 -0.176 0.000 0.901 150 L HN 0.056 nan 8.230 nan 0.000 0.433 151 T N -0.518 113.958 114.554 -0.130 0.000 2.635 151 T HA -0.231 4.118 4.350 -0.002 0.000 0.267 151 T C 1.789 176.459 174.700 -0.051 0.000 1.040 151 T CA 2.495 64.556 62.100 -0.065 0.000 1.156 151 T CB -0.820 68.016 68.868 -0.053 0.000 0.863 151 T HN 0.726 nan 8.240 nan 0.000 0.430 152 T N 0.140 114.669 114.554 -0.041 0.000 2.867 152 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 152 T C 1.813 176.468 174.700 -0.075 0.000 1.057 152 T CA 1.810 63.896 62.100 -0.023 0.000 1.136 152 T CB -0.680 68.195 68.868 0.011 0.000 0.874 152 T HN 0.637 nan 8.240 nan 0.000 0.466 153 H N 1.409 120.350 119.070 -0.214 0.000 2.387 153 H HA 0.122 4.677 4.556 -0.001 0.000 0.299 153 H C 1.954 177.152 175.328 -0.216 0.000 1.090 153 H CA 1.508 57.401 56.048 -0.258 0.000 1.332 153 H CB -0.684 28.762 29.762 -0.528 0.000 1.386 153 H HN 0.412 nan 8.280 nan 0.000 0.516 154 I N 0.400 120.791 120.570 -0.298 0.000 2.335 154 I HA -0.248 3.921 4.170 -0.002 0.000 0.251 154 I C 2.297 178.300 176.117 -0.190 0.000 1.129 154 I CA 1.207 62.394 61.300 -0.189 0.000 1.402 154 I CB -0.287 37.720 38.000 0.012 0.000 1.069 154 I HN 0.313 nan 8.210 nan 0.000 0.424 155 R N 0.258 120.662 120.500 -0.161 0.000 2.241 155 R HA -0.132 4.207 4.340 -0.002 0.000 0.224 155 R C 2.278 178.489 176.300 -0.147 0.000 1.101 155 R CA 1.755 57.795 56.100 -0.100 0.000 0.995 155 R CB -0.567 29.710 30.300 -0.038 0.000 0.870 155 R HN 0.527 nan 8.270 nan 0.000 0.463 156 T N -2.021 112.349 114.554 -0.306 0.000 3.035 156 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 156 T C 1.472 176.012 174.700 -0.267 0.000 1.109 156 T CA 0.919 62.834 62.100 -0.309 0.000 1.119 156 T CB -0.099 68.536 68.868 -0.389 0.000 0.900 156 T HN 0.276 nan 8.240 nan 0.000 0.503 157 H N 1.437 120.427 119.070 -0.133 0.000 2.388 157 H HA 0.141 4.696 4.556 -0.002 0.000 0.304 157 H C 2.893 178.191 175.328 -0.050 0.000 1.049 157 H CA 1.930 57.931 56.048 -0.078 0.000 1.371 157 H CB -0.644 29.074 29.762 -0.075 0.000 1.436 157 H HN 0.635 nan 8.280 nan 0.000 0.544 158 T N -2.266 112.335 114.554 0.078 0.000 2.985 158 T HA 0.130 4.479 4.350 -0.002 0.000 0.266 158 T C 1.784 176.486 174.700 0.004 0.000 1.076 158 T CA 1.142 63.261 62.100 0.032 0.000 1.135 158 T CB -0.207 68.672 68.868 0.019 0.000 0.890 158 T HN 0.528 nan 8.240 nan 0.000 0.480 159 G N 1.287 110.080 108.800 -0.012 0.000 2.141 159 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.242 159 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.242 159 G C -0.202 174.682 174.900 -0.027 0.000 0.982 159 G CA 0.209 45.295 45.100 -0.023 0.000 0.662 159 G HN 0.883 nan 8.290 nan 0.000 0.527 160 E N 0.668 120.854 120.200 -0.024 0.000 2.376 160 E HA 0.400 4.749 4.350 -0.002 0.000 0.266 160 E C 0.036 176.627 176.600 -0.016 0.000 1.009 160 E CA 0.125 56.508 56.400 -0.027 0.000 0.902 160 E CB 0.173 29.859 29.700 -0.024 0.000 0.972 160 E HN 0.318 nan 8.360 nan 0.000 0.439 161 K N 5.692 126.071 120.400 -0.034 0.000 2.752 161 K HA 0.211 4.530 4.320 -0.002 0.000 0.199 161 K C -2.210 174.345 176.600 -0.075 0.000 1.069 161 K CA -1.512 54.771 56.287 -0.006 0.000 1.033 161 K CB 1.625 34.102 32.500 -0.039 0.000 1.229 161 K HN 0.340 nan 8.250 nan 0.000 0.572 162 P HA -0.063 nan 4.420 nan 0.000 0.230 162 P C -0.530 176.321 177.300 -0.748 0.000 1.158 162 P CA 0.642 63.412 63.100 -0.550 0.000 0.769 162 P CB 0.148 31.339 31.700 -0.848 0.000 0.807 163 F N 0.241 120.226 119.950 0.058 0.000 2.347 163 F HA 0.591 5.118 4.527 -0.001 0.000 0.366 163 F C 0.559 176.438 175.800 0.132 0.000 1.107 163 F CA -1.435 56.623 58.000 0.096 0.000 1.058 163 F CB 0.799 39.870 39.000 0.118 0.000 1.236 163 F HN -0.219 nan 8.300 nan 0.000 0.456 164 A N 2.092 125.021 122.820 0.182 0.000 2.305 164 A HA 0.506 4.825 4.320 -0.002 0.000 0.322 164 A C -0.345 177.354 177.584 0.191 0.000 1.187 164 A CA -0.763 51.354 52.037 0.133 0.000 0.825 164 A CB 0.692 19.714 19.000 0.037 0.000 1.164 164 A HN 0.958 nan 8.150 nan 0.000 0.498 165 C N 2.374 121.807 119.300 0.222 0.000 2.648 165 C HA 0.144 4.604 4.460 -0.002 0.000 0.419 165 C C 1.195 176.291 174.990 0.177 0.000 1.352 165 C CA -0.081 59.107 59.018 0.283 0.000 1.816 165 C CB -0.954 27.055 27.740 0.448 0.000 2.598 165 C HN 0.897 nan 8.230 nan 0.000 0.598 166 D N 3.044 123.536 120.400 0.154 0.000 2.178 166 D HA -0.088 4.551 4.640 -0.002 0.000 0.201 166 D C 1.775 178.100 176.300 0.042 0.000 0.980 166 D CA 1.555 55.607 54.000 0.086 0.000 0.842 166 D CB 0.087 40.933 40.800 0.077 0.000 0.948 166 D HN 0.748 nan 8.370 nan 0.000 0.472 167 I N 0.116 120.704 120.570 0.030 0.000 2.339 167 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 167 I C 2.293 178.330 176.117 -0.134 0.000 1.096 167 I CA 0.784 62.009 61.300 -0.126 0.000 1.408 167 I CB 0.124 37.904 38.000 -0.366 0.000 1.092 167 I HN 0.134 nan 8.210 nan 0.000 0.423 168 C N -0.934 118.348 119.300 -0.030 0.000 3.392 168 C HA 0.612 5.071 4.460 -0.002 0.000 0.301 168 C C 1.761 176.784 174.990 0.056 0.000 1.354 168 C CA -0.060 58.976 59.018 0.030 0.000 1.732 168 C CB -0.057 27.770 27.740 0.146 0.000 2.269 168 C HN 0.687 nan 8.230 nan 0.000 0.673 169 G N 1.393 110.234 108.800 0.068 0.000 2.179 169 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.260 169 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.260 169 G C 0.262 175.150 174.900 -0.021 0.000 0.977 169 G CA 0.414 45.530 45.100 0.027 0.000 0.641 169 G HN 0.923 nan 8.290 nan 0.000 0.533 170 R N 0.987 121.465 120.500 -0.035 0.000 2.522 170 R HA 0.374 4.713 4.340 -0.002 0.000 0.284 170 R C 0.389 176.455 176.300 -0.391 0.000 1.032 170 R CA 0.364 56.311 56.100 -0.256 0.000 1.049 170 R CB 0.215 30.292 30.300 -0.371 0.000 0.956 170 R HN 0.344 nan 8.270 nan 0.000 0.422 171 K N 3.491 123.591 120.400 -0.501 0.000 2.098 171 K HA 0.381 4.700 4.320 -0.002 0.000 0.258 171 K C -1.008 175.137 176.600 -0.760 0.000 0.973 171 K CA -0.356 55.695 56.287 -0.394 0.000 0.898 171 K CB 1.105 33.482 32.500 -0.204 0.000 1.057 171 K HN 0.320 nan 8.250 nan 0.000 0.447 172 F N -0.771 119.209 119.950 0.050 0.000 2.613 172 F HA 0.315 4.841 4.527 -0.002 0.000 0.310 172 F C 0.787 176.695 175.800 0.180 0.000 1.085 172 F CA -0.974 57.070 58.000 0.073 0.000 0.945 172 F CB 1.684 40.715 39.000 0.052 0.000 1.298 172 F HN 0.582 nan 8.300 nan 0.000 0.455 173 A N 1.528 124.534 122.820 0.309 0.000 1.930 173 A HA 0.094 4.413 4.320 -0.002 0.000 0.217 173 A C 0.883 178.676 177.584 0.349 0.000 1.175 173 A CA 1.052 53.240 52.037 0.252 0.000 0.627 173 A CB -0.155 18.915 19.000 0.117 0.000 0.815 173 A HN 0.657 nan 8.150 nan 0.000 0.443 174 R N -0.941 119.666 120.500 0.178 0.000 2.803 174 R HA 0.376 4.715 4.340 -0.002 0.000 0.276 174 R C 1.136 177.109 176.300 -0.544 0.000 0.978 174 R CA 0.316 56.320 56.100 -0.161 0.000 0.939 174 R CB 1.355 31.581 30.300 -0.124 0.000 1.179 174 R HN 0.346 nan 8.270 nan 0.000 0.472 175 S N 0.216 115.245 115.700 -1.118 0.000 2.402 175 S HA -0.179 4.290 4.470 -0.002 0.000 0.229 175 S C 1.302 175.652 174.600 -0.416 0.000 1.021 175 S CA 1.573 59.197 58.200 -0.960 0.000 0.974 175 S CB -0.232 62.453 63.200 -0.859 0.000 0.800 175 S HN 0.793 nan 8.310 nan 0.000 0.484 176 D N 1.366 121.574 120.400 -0.319 0.000 2.224 176 D HA -0.143 4.496 4.640 -0.002 0.000 0.205 176 D C 1.626 177.785 176.300 -0.236 0.000 0.965 176 D CA 0.962 54.833 54.000 -0.214 0.000 0.852 176 D CB -0.450 40.258 40.800 -0.152 0.000 0.947 176 D HN 0.599 nan 8.370 nan 0.000 0.494 177 E N 0.551 120.586 120.200 -0.276 0.000 2.047 177 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 177 E C 2.387 178.536 176.600 -0.752 0.000 0.987 177 E CA 0.445 56.599 56.400 -0.411 0.000 0.799 177 E CB -0.020 29.505 29.700 -0.292 0.000 0.752 177 E HN 0.173 nan 8.360 nan 0.000 0.449 178 R N 1.495 121.627 120.500 -0.614 0.000 2.081 178 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 178 R C 2.292 178.469 176.300 -0.206 0.000 1.131 178 R CA 1.497 57.329 56.100 -0.446 0.000 0.960 178 R CB -0.063 30.269 30.300 0.052 0.000 0.856 178 R HN -0.015 nan 8.270 nan 0.000 0.436 179 K N 0.532 120.828 120.400 -0.174 0.000 2.026 179 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 179 K C 2.224 178.755 176.600 -0.115 0.000 1.048 179 K CA 1.594 57.818 56.287 -0.105 0.000 0.929 179 K CB -0.184 32.254 32.500 -0.104 0.000 0.713 179 K HN 0.068 nan 8.250 nan 0.000 0.439 180 R N -0.433 119.968 120.500 -0.164 0.000 2.120 180 R HA -0.204 4.135 4.340 -0.002 0.000 0.234 180 R C 2.301 178.514 176.300 -0.145 0.000 1.123 180 R CA 1.958 57.971 56.100 -0.145 0.000 0.975 180 R CB -0.282 29.925 30.300 -0.156 0.000 0.866 180 R HN 0.438 nan 8.270 nan 0.000 0.446 181 H N -0.502 118.393 119.070 -0.292 0.000 2.307 181 H HA 0.003 4.558 4.556 -0.002 0.000 0.303 181 H C 1.628 176.860 175.328 -0.159 0.000 1.073 181 H CA 2.379 58.289 56.048 -0.229 0.000 1.338 181 H CB -0.215 29.366 29.762 -0.301 0.000 1.389 181 H HN 0.075 nan 8.280 nan 0.000 0.503 182 T N 1.001 115.523 114.554 -0.054 0.000 2.721 182 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 182 T C 1.721 176.348 174.700 -0.121 0.000 1.038 182 T CA 1.899 64.006 62.100 0.012 0.000 1.145 182 T CB -0.199 68.746 68.868 0.129 0.000 0.858 182 T HN 0.414 nan 8.240 nan 0.000 0.459 183 K N 1.072 121.389 120.400 -0.138 0.000 2.281 183 K HA -0.017 4.302 4.320 -0.002 0.000 0.203 183 K C 2.173 178.665 176.600 -0.180 0.000 1.046 183 K CA 1.053 57.269 56.287 -0.119 0.000 0.938 183 K CB -0.523 31.920 32.500 -0.096 0.000 0.737 183 K HN 0.623 nan 8.250 nan 0.000 0.458 184 I N -1.771 118.589 120.570 -0.350 0.000 3.001 184 I HA -0.120 4.049 4.170 -0.002 0.000 0.268 184 I C 1.104 177.020 176.117 -0.336 0.000 1.267 184 I CA 1.122 62.204 61.300 -0.363 0.000 1.472 184 I CB -0.208 37.516 38.000 -0.460 0.000 1.089 184 I HN 0.110 nan 8.210 nan 0.000 0.468 185 H N 1.146 120.144 119.070 -0.119 0.000 2.547 185 H HA 0.246 4.801 4.556 -0.001 0.000 0.266 185 H C 1.944 177.248 175.328 -0.040 0.000 0.988 185 H CA 0.608 56.617 56.048 -0.066 0.000 1.147 185 H CB 0.377 30.112 29.762 -0.046 0.000 1.365 185 H HN 0.468 nan 8.280 nan 0.000 0.589 186 L N -0.884 120.356 121.223 0.029 0.000 2.202 186 L HA 0.128 4.467 4.340 -0.002 0.000 0.205 186 L C 1.276 178.148 176.870 0.003 0.000 1.083 186 L CA 0.547 55.397 54.840 0.016 0.000 0.790 186 L CB 0.397 42.453 42.059 -0.005 0.000 0.942 186 L HN 0.037 nan 8.230 nan 0.000 0.452 187 R N 0.000 120.489 120.500 -0.019 0.000 2.786 187 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 187 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 187 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535