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 1jk2_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 0.000 176.275 176.300 -0.042 0.000 0.893 103 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 103 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 104 P HA -0.036 nan 4.420 nan 0.000 0.237 104 P C -0.679 176.298 177.300 -0.538 0.000 1.178 104 P CA 0.777 63.654 63.100 -0.371 0.000 0.766 104 P CB 0.350 31.722 31.700 -0.547 0.000 0.876 105 Y N -0.160 120.187 120.300 0.078 0.000 2.421 105 Y HA 0.614 5.163 4.550 -0.001 0.000 0.339 105 Y C 0.316 176.299 175.900 0.138 0.000 0.996 105 Y CA -1.176 56.987 58.100 0.104 0.000 1.046 105 Y CB 1.700 40.232 38.460 0.121 0.000 1.226 105 Y HN -0.089 nan 8.280 nan 0.000 0.445 106 A N 0.877 123.854 122.820 0.262 0.000 2.309 106 A HA 0.697 5.016 4.320 -0.001 0.000 0.317 106 A C -1.066 176.668 177.584 0.251 0.000 1.134 106 A CA -0.764 51.398 52.037 0.208 0.000 0.866 106 A CB 0.980 20.049 19.000 0.115 0.000 1.329 106 A HN 0.886 nan 8.150 nan 0.000 0.477 107 C N 1.922 121.367 119.300 0.242 0.000 2.325 107 C HA 0.546 5.005 4.460 -0.001 0.000 0.347 107 C C -0.435 174.650 174.990 0.159 0.000 1.263 107 C CA -1.310 57.875 59.018 0.279 0.000 1.806 107 C CB 0.213 28.203 27.740 0.416 0.000 2.405 107 C HN 0.697 nan 8.230 nan 0.000 0.537 108 P HA -0.082 nan 4.420 nan 0.000 0.216 108 P C 0.490 177.794 177.300 0.006 0.000 1.153 108 P CA 1.093 64.228 63.100 0.059 0.000 0.848 108 P CB -0.188 31.544 31.700 0.054 0.000 0.787 109 V N 3.501 123.387 119.914 -0.047 0.000 2.475 109 V HA -0.076 4.043 4.120 -0.001 0.000 0.292 109 V C 2.131 178.166 176.094 -0.098 0.000 1.003 109 V CA 0.506 62.713 62.300 -0.156 0.000 1.120 109 V CB -0.147 31.388 31.823 -0.480 0.000 0.937 109 V HN 0.206 nan 8.190 nan 0.000 0.476 110 E N 3.910 124.072 120.200 -0.064 0.000 2.209 110 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 110 E C 1.815 178.396 176.600 -0.032 0.000 0.993 110 E CA 1.580 57.961 56.400 -0.031 0.000 0.819 110 E CB 0.147 29.834 29.700 -0.022 0.000 0.745 110 E HN 0.880 nan 8.360 nan 0.000 0.477 111 S N -0.560 115.103 115.700 -0.063 0.000 2.840 111 S HA 0.127 4.596 4.470 -0.001 0.000 0.235 111 S C 0.393 174.987 174.600 -0.009 0.000 0.968 111 S CA -0.364 57.813 58.200 -0.037 0.000 1.026 111 S CB -0.790 62.385 63.200 -0.042 0.000 0.788 111 S HN 0.261 nan 8.310 nan 0.000 0.487 112 C N 1.265 120.570 119.300 0.007 0.000 2.891 112 C HA 0.471 4.930 4.460 -0.001 0.000 0.342 112 C C -1.160 173.890 174.990 0.099 0.000 1.126 112 C CA -0.607 58.472 59.018 0.102 0.000 1.322 112 C CB 1.386 29.256 27.740 0.217 0.000 1.763 112 C HN 0.527 nan 8.230 nan 0.000 0.491 113 D N 3.999 124.451 120.400 0.088 0.000 3.123 113 D HA 0.240 4.880 4.640 -0.001 0.000 0.305 113 D C 0.003 176.310 176.300 0.011 0.000 1.373 113 D CA -0.169 53.858 54.000 0.045 0.000 0.889 113 D CB 0.223 41.035 40.800 0.019 0.000 1.070 113 D HN 0.427 nan 8.370 nan 0.000 0.494 114 R N 0.618 121.141 120.500 0.038 0.000 2.598 114 R HA 0.558 4.897 4.340 -0.001 0.000 0.279 114 R C 0.081 176.290 176.300 -0.151 0.000 0.984 114 R CA -0.429 55.595 56.100 -0.127 0.000 0.999 114 R CB 1.406 31.582 30.300 -0.206 0.000 1.114 114 R HN 0.196 nan 8.270 nan 0.000 0.493 115 R N 1.640 121.887 120.500 -0.421 0.000 2.604 115 R HA 0.502 4.841 4.340 -0.001 0.000 0.281 115 R C -1.019 174.949 176.300 -0.554 0.000 1.020 115 R CA -0.626 55.314 56.100 -0.266 0.000 0.899 115 R CB 1.802 32.021 30.300 -0.135 0.000 1.205 115 R HN 0.328 nan 8.270 nan 0.000 0.450 116 F N -0.412 119.573 119.950 0.057 0.000 2.565 116 F HA 0.278 4.804 4.527 -0.001 0.000 0.313 116 F C 1.407 177.285 175.800 0.131 0.000 1.091 116 F CA -0.701 57.340 58.000 0.068 0.000 0.915 116 F CB 2.371 41.407 39.000 0.059 0.000 1.208 116 F HN 0.449 nan 8.300 nan 0.000 0.453 117 S N 0.883 116.742 115.700 0.266 0.000 2.420 117 S HA -0.131 4.338 4.470 -0.001 0.000 0.237 117 S C 0.608 175.404 174.600 0.327 0.000 1.023 117 S CA 1.441 59.764 58.200 0.204 0.000 0.991 117 S CB -0.233 63.050 63.200 0.139 0.000 0.792 117 S HN 0.677 nan 8.310 nan 0.000 0.488 118 R N -2.013 118.714 120.500 0.377 0.000 2.909 118 R HA 0.515 4.854 4.340 -0.001 0.000 0.262 118 R C 0.458 176.722 176.300 -0.059 0.000 1.095 118 R CA -0.395 55.908 56.100 0.339 0.000 0.965 118 R CB 0.228 30.644 30.300 0.194 0.000 1.300 118 R HN -0.114 nan 8.270 nan 0.000 0.442 119 S N -0.005 115.424 115.700 -0.452 0.000 2.406 119 S HA 0.005 4.474 4.470 -0.001 0.000 0.224 119 S C 1.904 176.342 174.600 -0.270 0.000 1.030 119 S CA 0.703 58.597 58.200 -0.510 0.000 0.958 119 S CB -0.149 62.648 63.200 -0.673 0.000 0.811 119 S HN 0.621 nan 8.310 nan 0.000 0.489 120 A N 1.566 124.277 122.820 -0.181 0.000 2.019 120 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 120 A C 2.040 179.526 177.584 -0.165 0.000 1.164 120 A CA 1.391 53.349 52.037 -0.132 0.000 0.644 120 A CB -0.381 18.571 19.000 -0.079 0.000 0.805 120 A HN 0.295 nan 8.150 nan 0.000 0.449 121 E N -0.674 119.402 120.200 -0.207 0.000 2.122 121 E HA 0.012 4.361 4.350 -0.001 0.000 0.190 121 E C 1.886 178.033 176.600 -0.755 0.000 0.977 121 E CA 0.198 56.380 56.400 -0.363 0.000 0.820 121 E CB -0.270 29.319 29.700 -0.186 0.000 0.770 121 E HN 0.441 nan 8.360 nan 0.000 0.462 122 L N 0.704 121.584 121.223 -0.572 0.000 2.156 122 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 122 L C 1.462 178.196 176.870 -0.228 0.000 1.095 122 L CA 1.597 56.167 54.840 -0.449 0.000 0.770 122 L CB -0.699 41.299 42.059 -0.102 0.000 0.914 122 L HN 0.172 nan 8.230 nan 0.000 0.439 123 T N -0.507 113.925 114.554 -0.203 0.000 2.857 123 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 123 T C 1.931 176.563 174.700 -0.113 0.000 1.048 123 T CA 1.186 63.210 62.100 -0.127 0.000 1.139 123 T CB -0.064 68.739 68.868 -0.110 0.000 0.874 123 T HN 0.331 nan 8.240 nan 0.000 0.455 124 R N -0.096 120.320 120.500 -0.140 0.000 2.090 124 R HA -0.119 4.220 4.340 -0.001 0.000 0.228 124 R C 2.419 178.669 176.300 -0.084 0.000 1.110 124 R CA 1.401 57.446 56.100 -0.092 0.000 0.973 124 R CB -0.272 29.972 30.300 -0.093 0.000 0.869 124 R HN 0.466 nan 8.270 nan 0.000 0.440 125 H N 0.622 119.534 119.070 -0.262 0.000 2.353 125 H HA -0.071 4.484 4.556 -0.002 0.000 0.300 125 H C 1.828 177.083 175.328 -0.122 0.000 1.090 125 H CA 1.817 57.745 56.048 -0.200 0.000 1.327 125 H CB -0.179 29.372 29.762 -0.352 0.000 1.383 125 H HN 0.118 nan 8.280 nan 0.000 0.508 126 I N 1.193 121.602 120.570 -0.268 0.000 2.399 126 I HA -0.268 3.901 4.170 -0.001 0.000 0.254 126 I C 2.129 178.129 176.117 -0.195 0.000 1.146 126 I CA 1.347 62.520 61.300 -0.211 0.000 1.412 126 I CB -0.813 37.157 38.000 -0.050 0.000 1.076 126 I HN 0.409 nan 8.210 nan 0.000 0.432 127 R N 0.066 120.469 120.500 -0.162 0.000 2.152 127 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 127 R C 2.232 178.446 176.300 -0.143 0.000 1.117 127 R CA 1.004 57.042 56.100 -0.104 0.000 0.981 127 R CB -0.206 30.067 30.300 -0.046 0.000 0.870 127 R HN 0.355 nan 8.270 nan 0.000 0.451 128 I N 0.108 120.510 120.570 -0.281 0.000 2.208 128 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 128 I C 2.079 178.022 176.117 -0.289 0.000 1.097 128 I CA 1.366 62.472 61.300 -0.323 0.000 1.363 128 I CB -0.328 37.368 38.000 -0.506 0.000 1.051 128 I HN 0.273 nan 8.210 nan 0.000 0.413 129 H N -0.392 118.607 119.070 -0.118 0.000 2.415 129 H HA -0.021 4.534 4.556 -0.001 0.000 0.297 129 H C 2.461 177.756 175.328 -0.054 0.000 1.048 129 H CA 1.931 57.934 56.048 -0.076 0.000 1.365 129 H CB -0.592 29.119 29.762 -0.085 0.000 1.421 129 H HN 0.396 nan 8.280 nan 0.000 0.533 130 T N -2.417 112.162 114.554 0.041 0.000 3.067 130 T HA 0.149 4.498 4.350 -0.001 0.000 0.261 130 T C 1.828 176.523 174.700 -0.008 0.000 1.110 130 T CA 0.906 63.013 62.100 0.012 0.000 1.113 130 T CB -0.223 68.642 68.868 -0.006 0.000 0.917 130 T HN 0.518 nan 8.240 nan 0.000 0.499 131 G N 1.238 110.026 108.800 -0.020 0.000 2.155 131 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.257 131 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.257 131 G C -0.124 174.759 174.900 -0.028 0.000 0.983 131 G CA 0.165 45.251 45.100 -0.024 0.000 0.676 131 G HN 0.706 nan 8.290 nan 0.000 0.528 132 Q N -0.025 119.757 119.800 -0.031 0.000 2.263 132 Q HA 0.378 4.718 4.340 -0.001 0.000 0.289 132 Q C 0.280 176.269 176.000 -0.019 0.000 1.061 132 Q CA 0.734 56.516 55.803 -0.036 0.000 0.927 132 Q CB 0.384 29.097 28.738 -0.042 0.000 1.154 132 Q HN 0.375 nan 8.270 nan 0.000 0.378 133 K N 3.965 124.344 120.400 -0.035 0.000 2.827 133 K HA 0.194 4.513 4.320 -0.001 0.000 0.186 133 K C -2.201 174.357 176.600 -0.069 0.000 1.093 133 K CA -1.391 54.897 56.287 0.001 0.000 0.993 133 K CB 1.365 33.850 32.500 -0.024 0.000 1.199 133 K HN 0.326 nan 8.250 nan 0.000 0.598 134 P HA -0.090 nan 4.420 nan 0.000 0.225 134 P C -0.479 176.412 177.300 -0.681 0.000 1.148 134 P CA 0.809 63.577 63.100 -0.552 0.000 0.779 134 P CB 0.161 31.319 31.700 -0.902 0.000 0.780 135 F N -0.096 119.906 119.950 0.086 0.000 2.388 135 F HA 0.427 4.953 4.527 -0.001 0.000 0.358 135 F C 0.753 176.667 175.800 0.191 0.000 1.122 135 F CA -0.877 57.197 58.000 0.123 0.000 1.056 135 F CB 1.005 40.082 39.000 0.128 0.000 1.155 135 F HN -0.265 nan 8.300 nan 0.000 0.461 136 Q N 2.462 122.421 119.800 0.265 0.000 2.245 136 Q HA 0.445 4.784 4.340 -0.001 0.000 0.256 136 Q C -1.010 175.155 176.000 0.275 0.000 0.942 136 Q CA -0.795 55.150 55.803 0.238 0.000 0.896 136 Q CB 2.024 30.831 28.738 0.115 0.000 1.272 136 Q HN 0.885 nan 8.270 nan 0.000 0.442 137 C N 4.941 124.441 119.300 0.332 0.000 2.394 137 C HA 0.338 4.798 4.460 -0.001 0.000 0.362 137 C C 1.622 176.738 174.990 0.210 0.000 1.268 137 C CA -0.462 58.758 59.018 0.336 0.000 1.828 137 C CB -0.356 27.715 27.740 0.552 0.000 2.442 137 C HN 1.078 nan 8.230 nan 0.000 0.549 138 R N 4.383 124.973 120.500 0.149 0.000 2.235 138 R HA 0.011 4.350 4.340 -0.001 0.000 0.213 138 R C 1.177 177.503 176.300 0.043 0.000 1.059 138 R CA 1.373 57.523 56.100 0.084 0.000 0.997 138 R CB -0.180 30.157 30.300 0.062 0.000 0.884 138 R HN 0.775 nan 8.270 nan 0.000 0.462 139 I N 1.111 121.698 120.570 0.029 0.000 2.235 139 I HA -0.176 3.994 4.170 -0.001 0.000 0.241 139 I C 2.205 178.251 176.117 -0.118 0.000 1.085 139 I CA 1.021 62.249 61.300 -0.121 0.000 1.378 139 I CB -0.075 37.714 38.000 -0.352 0.000 1.076 139 I HN 0.447 nan 8.210 nan 0.000 0.415 140 C N -0.963 118.345 119.300 0.012 0.000 3.183 140 C HA 0.369 4.828 4.460 -0.001 0.000 0.285 140 C C 1.396 176.450 174.990 0.107 0.000 1.313 140 C CA -0.567 58.503 59.018 0.087 0.000 1.711 140 C CB 0.778 28.669 27.740 0.252 0.000 2.135 140 C HN 0.584 nan 8.230 nan 0.000 0.651 141 M N -0.522 119.147 119.600 0.115 0.000 2.931 141 M HA -0.163 4.316 4.480 -0.001 0.000 0.190 141 M C 0.342 176.672 176.300 0.049 0.000 0.626 141 M CA 1.229 56.575 55.300 0.077 0.000 0.722 141 M CB -2.457 30.165 32.600 0.037 0.000 2.597 141 M HN 0.818 nan 8.290 nan 0.000 0.299 142 R N 1.985 122.520 120.500 0.059 0.000 2.491 142 R HA 0.324 4.663 4.340 -0.001 0.000 0.283 142 R C -0.065 176.094 176.300 -0.236 0.000 1.072 142 R CA 0.204 56.221 56.100 -0.140 0.000 1.048 142 R CB 0.585 30.748 30.300 -0.228 0.000 0.983 142 R HN 0.340 nan 8.270 nan 0.000 0.450 143 N N 2.379 120.862 118.700 -0.362 0.000 2.492 143 N HA 0.344 5.084 4.740 -0.001 0.000 0.289 143 N C -1.448 173.710 175.510 -0.587 0.000 1.133 143 N CA -0.146 52.758 53.050 -0.244 0.000 0.961 143 N CB 0.968 39.385 38.487 -0.118 0.000 1.186 143 N HN 0.301 nan 8.380 nan 0.000 0.493 144 F N -0.799 119.204 119.950 0.089 0.000 2.576 144 F HA 0.294 4.820 4.527 -0.001 0.000 0.313 144 F C 1.385 177.325 175.800 0.235 0.000 1.078 144 F CA -0.901 57.175 58.000 0.127 0.000 0.921 144 F CB 1.805 40.878 39.000 0.122 0.000 1.232 144 F HN 0.530 nan 8.300 nan 0.000 0.459 145 S N 0.747 116.659 115.700 0.354 0.000 2.453 145 S HA 0.144 4.613 4.470 -0.001 0.000 0.231 145 S C 0.619 175.465 174.600 0.410 0.000 1.005 145 S CA 0.463 58.843 58.200 0.300 0.000 0.949 145 S CB -0.060 63.249 63.200 0.182 0.000 0.774 145 S HN 0.626 nan 8.310 nan 0.000 0.510 146 R N 0.588 121.266 120.500 0.297 0.000 2.686 146 R HA 0.427 4.766 4.340 -0.001 0.000 0.283 146 R C 1.055 177.007 176.300 -0.579 0.000 0.978 146 R CA 0.252 56.272 56.100 -0.133 0.000 0.897 146 R CB 1.778 31.923 30.300 -0.258 0.000 1.192 146 R HN 0.308 nan 8.270 nan 0.000 0.457 147 S N 0.911 115.824 115.700 -1.310 0.000 2.368 147 S HA -0.197 4.272 4.470 -0.001 0.000 0.225 147 S C 1.368 175.670 174.600 -0.497 0.000 1.030 147 S CA 1.668 59.188 58.200 -1.134 0.000 0.999 147 S CB -0.196 62.361 63.200 -1.072 0.000 0.844 147 S HN 0.789 nan 8.310 nan 0.000 0.459 148 D N 1.203 121.347 120.400 -0.427 0.000 2.144 148 D HA -0.201 4.438 4.640 -0.001 0.000 0.199 148 D C 1.596 177.802 176.300 -0.157 0.000 0.984 148 D CA 1.426 55.264 54.000 -0.270 0.000 0.834 148 D CB -0.931 39.705 40.800 -0.273 0.000 0.955 148 D HN 0.485 nan 8.370 nan 0.000 0.465 149 H N -0.195 118.766 119.070 -0.182 0.000 2.470 149 H HA 0.093 4.649 4.556 -0.002 0.000 0.289 149 H C 2.076 177.186 175.328 -0.363 0.000 1.033 149 H CA 0.432 56.376 56.048 -0.175 0.000 1.331 149 H CB -0.263 29.459 29.762 -0.068 0.000 1.414 149 H HN 0.181 nan 8.280 nan 0.000 0.545 150 L N 0.451 121.489 121.223 -0.309 0.000 2.056 150 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 150 L C 2.080 178.813 176.870 -0.227 0.000 1.078 150 L CA 1.686 56.236 54.840 -0.482 0.000 0.749 150 L CB -0.860 41.078 42.059 -0.201 0.000 0.901 150 L HN 0.063 nan 8.230 nan 0.000 0.433 151 T N -0.655 113.813 114.554 -0.143 0.000 2.652 151 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 151 T C 1.782 176.449 174.700 -0.056 0.000 1.039 151 T CA 2.346 64.402 62.100 -0.073 0.000 1.153 151 T CB -0.776 68.056 68.868 -0.059 0.000 0.863 151 T HN 0.711 nan 8.240 nan 0.000 0.428 152 T N 0.150 114.677 114.554 -0.044 0.000 2.821 152 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 152 T C 1.818 176.473 174.700 -0.076 0.000 1.046 152 T CA 1.751 63.839 62.100 -0.021 0.000 1.139 152 T CB -0.695 68.184 68.868 0.017 0.000 0.871 152 T HN 0.610 nan 8.240 nan 0.000 0.454 153 H N 1.543 120.485 119.070 -0.214 0.000 2.352 153 H HA 0.083 4.639 4.556 -0.001 0.000 0.299 153 H C 1.925 177.118 175.328 -0.225 0.000 1.097 153 H CA 1.630 57.524 56.048 -0.257 0.000 1.311 153 H CB -0.730 28.720 29.762 -0.520 0.000 1.377 153 H HN 0.420 nan 8.280 nan 0.000 0.504 154 I N 0.364 120.749 120.570 -0.308 0.000 2.454 154 I HA -0.237 3.932 4.170 -0.001 0.000 0.254 154 I C 2.278 178.272 176.117 -0.205 0.000 1.156 154 I CA 1.153 62.332 61.300 -0.201 0.000 1.433 154 I CB -0.273 37.733 38.000 0.010 0.000 1.082 154 I HN 0.303 nan 8.210 nan 0.000 0.432 155 R N 0.247 120.641 120.500 -0.176 0.000 2.237 155 R HA -0.122 4.217 4.340 -0.001 0.000 0.219 155 R C 2.298 178.502 176.300 -0.161 0.000 1.080 155 R CA 1.720 57.753 56.100 -0.112 0.000 0.995 155 R CB -0.591 29.680 30.300 -0.048 0.000 0.875 155 R HN 0.528 nan 8.270 nan 0.000 0.462 156 T N -1.890 112.469 114.554 -0.324 0.000 2.995 156 T HA -0.102 4.247 4.350 -0.001 0.000 0.269 156 T C 1.512 176.045 174.700 -0.277 0.000 1.091 156 T CA 0.936 62.840 62.100 -0.327 0.000 1.128 156 T CB -0.109 68.501 68.868 -0.429 0.000 0.891 156 T HN 0.279 nan 8.240 nan 0.000 0.492 157 H N 1.504 120.493 119.070 -0.134 0.000 2.388 157 H HA 0.130 4.685 4.556 -0.002 0.000 0.304 157 H C 2.921 178.217 175.328 -0.053 0.000 1.049 157 H CA 1.921 57.922 56.048 -0.079 0.000 1.371 157 H CB -0.778 28.942 29.762 -0.071 0.000 1.436 157 H HN 0.633 nan 8.280 nan 0.000 0.544 158 T N -2.019 112.577 114.554 0.071 0.000 2.951 158 T HA 0.089 4.438 4.350 -0.001 0.000 0.268 158 T C 1.826 176.524 174.700 -0.003 0.000 1.073 158 T CA 1.220 63.336 62.100 0.027 0.000 1.134 158 T CB -0.355 68.520 68.868 0.013 0.000 0.884 158 T HN 0.549 nan 8.240 nan 0.000 0.479 159 G N 1.240 110.027 108.800 -0.021 0.000 2.143 159 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.249 159 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.249 159 G C -0.193 174.684 174.900 -0.037 0.000 0.981 159 G CA 0.257 45.338 45.100 -0.032 0.000 0.665 159 G HN 0.871 nan 8.290 nan 0.000 0.528 160 E N 0.684 120.864 120.200 -0.033 0.000 2.376 160 E HA 0.389 4.738 4.350 -0.001 0.000 0.266 160 E C 0.040 176.621 176.600 -0.030 0.000 1.009 160 E CA 0.084 56.462 56.400 -0.038 0.000 0.902 160 E CB 0.170 29.849 29.700 -0.035 0.000 0.972 160 E HN 0.329 nan 8.360 nan 0.000 0.439 161 K N 5.740 126.112 120.400 -0.047 0.000 2.701 161 K HA 0.215 4.534 4.320 -0.001 0.000 0.212 161 K C -2.207 174.341 176.600 -0.086 0.000 1.035 161 K CA -1.527 54.746 56.287 -0.023 0.000 1.048 161 K CB 1.656 34.124 32.500 -0.052 0.000 1.234 161 K HN 0.332 nan 8.250 nan 0.000 0.540 162 P HA -0.066 nan 4.420 nan 0.000 0.226 162 P C -0.487 176.395 177.300 -0.696 0.000 1.153 162 P CA 0.688 63.462 63.100 -0.543 0.000 0.777 162 P CB 0.172 31.349 31.700 -0.872 0.000 0.794 163 F N 0.166 120.156 119.950 0.066 0.000 2.347 163 F HA 0.578 5.105 4.527 -0.000 0.000 0.366 163 F C 0.577 176.470 175.800 0.154 0.000 1.107 163 F CA -1.414 56.646 58.000 0.101 0.000 1.058 163 F CB 0.716 39.781 39.000 0.110 0.000 1.236 163 F HN -0.215 nan 8.300 nan 0.000 0.456 164 A N 2.193 125.138 122.820 0.207 0.000 2.301 164 A HA 0.479 4.798 4.320 -0.001 0.000 0.312 164 A C -0.286 177.427 177.584 0.216 0.000 1.182 164 A CA -0.740 51.400 52.037 0.173 0.000 0.826 164 A CB 0.611 19.652 19.000 0.069 0.000 1.134 164 A HN 0.953 nan 8.150 nan 0.000 0.501 165 C N 2.442 121.898 119.300 0.260 0.000 2.634 165 C HA 0.122 4.581 4.460 -0.001 0.000 0.418 165 C C 1.233 176.330 174.990 0.178 0.000 1.373 165 C CA -0.070 59.121 59.018 0.289 0.000 1.756 165 C CB -0.975 27.041 27.740 0.459 0.000 2.589 165 C HN 0.904 nan 8.230 nan 0.000 0.602 166 D N 2.993 123.479 120.400 0.144 0.000 2.218 166 D HA -0.090 4.549 4.640 -0.001 0.000 0.204 166 D C 1.766 178.086 176.300 0.034 0.000 0.976 166 D CA 1.564 55.611 54.000 0.078 0.000 0.853 166 D CB 0.091 40.930 40.800 0.065 0.000 0.939 166 D HN 0.740 nan 8.370 nan 0.000 0.481 167 I N 0.021 120.598 120.570 0.013 0.000 2.494 167 I HA -0.112 4.058 4.170 -0.001 0.000 0.250 167 I C 2.209 178.240 176.117 -0.143 0.000 1.112 167 I CA 0.708 61.924 61.300 -0.140 0.000 1.438 167 I CB 0.167 37.940 38.000 -0.379 0.000 1.111 167 I HN 0.133 nan 8.210 nan 0.000 0.431 168 C N -1.067 118.217 119.300 -0.027 0.000 3.392 168 C HA 0.608 5.067 4.460 -0.001 0.000 0.301 168 C C 1.760 176.793 174.990 0.072 0.000 1.354 168 C CA -0.025 59.018 59.018 0.042 0.000 1.732 168 C CB -0.007 27.832 27.740 0.164 0.000 2.269 168 C HN 0.664 nan 8.230 nan 0.000 0.673 169 G N 1.499 110.352 108.800 0.088 0.000 2.184 169 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.264 169 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.264 169 G C 0.278 175.193 174.900 0.024 0.000 0.975 169 G CA 0.458 45.591 45.100 0.055 0.000 0.642 169 G HN 0.958 nan 8.290 nan 0.000 0.536 170 R N 1.029 121.543 120.500 0.024 0.000 2.538 170 R HA 0.371 4.710 4.340 -0.001 0.000 0.282 170 R C 0.365 176.516 176.300 -0.248 0.000 1.009 170 R CA 0.353 56.358 56.100 -0.158 0.000 1.063 170 R CB 0.224 30.378 30.300 -0.243 0.000 0.945 170 R HN 0.345 nan 8.270 nan 0.000 0.414 171 K N 3.581 123.744 120.400 -0.396 0.000 2.110 171 K HA 0.348 4.667 4.320 -0.001 0.000 0.263 171 K C -1.035 175.170 176.600 -0.659 0.000 0.975 171 K CA -0.339 55.765 56.287 -0.306 0.000 0.895 171 K CB 1.065 33.467 32.500 -0.165 0.000 1.060 171 K HN 0.314 nan 8.250 nan 0.000 0.448 172 F N -0.532 119.448 119.950 0.050 0.000 2.588 172 F HA 0.315 4.841 4.527 -0.002 0.000 0.310 172 F C 0.846 176.755 175.800 0.182 0.000 1.082 172 F CA -0.945 57.101 58.000 0.077 0.000 0.929 172 F CB 1.716 40.752 39.000 0.059 0.000 1.254 172 F HN 0.596 nan 8.300 nan 0.000 0.455 173 A N 2.004 124.997 122.820 0.289 0.000 1.933 173 A HA 0.052 4.371 4.320 -0.001 0.000 0.218 173 A C 0.868 178.673 177.584 0.368 0.000 1.175 173 A CA 1.099 53.279 52.037 0.239 0.000 0.628 173 A CB -0.202 18.862 19.000 0.107 0.000 0.814 173 A HN 0.677 nan 8.150 nan 0.000 0.444 174 R N -1.090 119.549 120.500 0.232 0.000 2.803 174 R HA 0.395 4.734 4.340 -0.001 0.000 0.276 174 R C 1.131 177.120 176.300 -0.517 0.000 0.978 174 R CA 0.272 56.318 56.100 -0.090 0.000 0.939 174 R CB 1.335 31.584 30.300 -0.084 0.000 1.179 174 R HN 0.311 nan 8.270 nan 0.000 0.472 175 S N 0.381 115.372 115.700 -1.182 0.000 2.382 175 S HA -0.194 4.275 4.470 -0.001 0.000 0.228 175 S C 1.347 175.680 174.600 -0.444 0.000 1.027 175 S CA 1.652 59.219 58.200 -1.055 0.000 0.991 175 S CB -0.283 62.360 63.200 -0.929 0.000 0.823 175 S HN 0.803 nan 8.310 nan 0.000 0.469 176 D N 1.327 121.532 120.400 -0.325 0.000 2.219 176 D HA -0.144 4.496 4.640 -0.001 0.000 0.205 176 D C 1.639 177.808 176.300 -0.218 0.000 0.970 176 D CA 1.004 54.877 54.000 -0.211 0.000 0.851 176 D CB -0.478 40.234 40.800 -0.146 0.000 0.943 176 D HN 0.622 nan 8.370 nan 0.000 0.488 177 E N 0.515 120.573 120.200 -0.235 0.000 2.072 177 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 177 E C 2.359 178.561 176.600 -0.662 0.000 0.985 177 E CA 0.486 56.708 56.400 -0.297 0.000 0.801 177 E CB -0.026 29.615 29.700 -0.098 0.000 0.750 177 E HN 0.204 nan 8.360 nan 0.000 0.452 178 R N 1.552 121.684 120.500 -0.613 0.000 2.096 178 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 178 R C 2.272 178.393 176.300 -0.298 0.000 1.127 178 R CA 1.514 57.244 56.100 -0.617 0.000 0.968 178 R CB -0.026 30.213 30.300 -0.101 0.000 0.861 178 R HN -0.045 nan 8.270 nan 0.000 0.440 179 K N 0.532 120.800 120.400 -0.219 0.000 2.057 179 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 179 K C 2.253 178.770 176.600 -0.137 0.000 1.049 179 K CA 1.553 57.759 56.287 -0.135 0.000 0.931 179 K CB -0.143 32.284 32.500 -0.121 0.000 0.714 179 K HN 0.108 nan 8.250 nan 0.000 0.440 180 R N -0.384 120.012 120.500 -0.173 0.000 2.096 180 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 180 R C 2.348 178.557 176.300 -0.151 0.000 1.127 180 R CA 1.966 57.979 56.100 -0.144 0.000 0.968 180 R CB -0.311 29.908 30.300 -0.136 0.000 0.861 180 R HN 0.423 nan 8.270 nan 0.000 0.440 181 H N -0.448 118.433 119.070 -0.316 0.000 2.333 181 H HA 0.007 4.562 4.556 -0.001 0.000 0.302 181 H C 1.601 176.818 175.328 -0.185 0.000 1.075 181 H CA 2.292 58.178 56.048 -0.270 0.000 1.348 181 H CB -0.198 29.300 29.762 -0.440 0.000 1.393 181 H HN 0.080 nan 8.280 nan 0.000 0.509 182 T N 1.143 115.601 114.554 -0.161 0.000 2.737 182 T HA -0.178 4.171 4.350 -0.001 0.000 0.269 182 T C 1.690 176.298 174.700 -0.153 0.000 1.040 182 T CA 1.821 63.883 62.100 -0.062 0.000 1.142 182 T CB -0.150 68.767 68.868 0.082 0.000 0.861 182 T HN 0.460 nan 8.240 nan 0.000 0.456 183 K N 1.199 121.499 120.400 -0.167 0.000 2.211 183 K HA -0.033 4.286 4.320 -0.001 0.000 0.204 183 K C 2.252 178.738 176.600 -0.190 0.000 1.047 183 K CA 1.224 57.431 56.287 -0.133 0.000 0.935 183 K CB -0.593 31.842 32.500 -0.107 0.000 0.728 183 K HN 0.591 nan 8.250 nan 0.000 0.452 184 I N -1.178 119.177 120.570 -0.358 0.000 2.916 184 I HA -0.151 4.019 4.170 -0.001 0.000 0.267 184 I C 1.160 177.071 176.117 -0.345 0.000 1.263 184 I CA 1.254 62.336 61.300 -0.364 0.000 1.471 184 I CB -0.279 37.470 38.000 -0.419 0.000 1.089 184 I HN 0.122 nan 8.210 nan 0.000 0.468 185 H N 1.055 120.044 119.070 -0.134 0.000 2.547 185 H HA 0.227 4.783 4.556 -0.001 0.000 0.266 185 H C 1.941 177.241 175.328 -0.047 0.000 0.988 185 H CA 0.655 56.657 56.048 -0.076 0.000 1.147 185 H CB 0.391 30.117 29.762 -0.061 0.000 1.365 185 H HN 0.471 nan 8.280 nan 0.000 0.589 186 L N -0.922 120.315 121.223 0.023 0.000 2.130 186 L HA 0.128 4.467 4.340 -0.001 0.000 0.200 186 L C 1.349 178.218 176.870 -0.002 0.000 1.075 186 L CA 0.593 55.440 54.840 0.011 0.000 0.768 186 L CB 0.341 42.394 42.059 -0.010 0.000 0.933 186 L HN 0.005 nan 8.230 nan 0.000 0.451 187 R N 0.000 120.484 120.500 -0.027 0.000 2.786 187 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 187 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 187 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535