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 1a1f_1_A DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSDSSNL TRHIRIHTGQ KPFQCRICMR NFSRSDHLTT DATA SEQUENCE HIRTHTGEKP FACDICGRKF ARSDERKRHT KIHL 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 0.000 176.266 176.300 -0.056 0.000 0.893 103 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 103 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 104 P HA -0.167 nan 4.420 nan 0.000 0.215 104 P C -0.227 176.813 177.300 -0.434 0.000 1.153 104 P CA 1.448 64.335 63.100 -0.354 0.000 0.853 104 P CB 0.105 31.457 31.700 -0.580 0.000 0.788 105 Y N 0.108 120.450 120.300 0.070 0.000 2.313 105 Y HA 0.543 5.092 4.550 -0.002 0.000 0.332 105 Y C 0.791 176.764 175.900 0.121 0.000 1.071 105 Y CA -1.054 57.105 58.100 0.098 0.000 1.169 105 Y CB 0.750 39.283 38.460 0.122 0.000 1.192 105 Y HN -0.028 nan 8.280 nan 0.000 0.487 106 A N 1.803 124.756 122.820 0.220 0.000 2.374 106 A HA 0.545 4.864 4.320 -0.002 0.000 0.317 106 A C -1.140 176.563 177.584 0.198 0.000 1.094 106 A CA -0.781 51.355 52.037 0.165 0.000 0.765 106 A CB 0.928 19.975 19.000 0.078 0.000 1.268 106 A HN 0.919 nan 8.150 nan 0.000 0.438 107 C N 4.017 123.441 119.300 0.206 0.000 2.464 107 C HA 0.548 5.007 4.460 -0.002 0.000 0.370 107 C C -1.118 173.946 174.990 0.124 0.000 1.267 107 C CA -1.296 57.860 59.018 0.230 0.000 1.781 107 C CB -0.014 27.943 27.740 0.362 0.000 2.431 107 C HN 0.654 nan 8.230 nan 0.000 0.556 108 P HA 0.047 nan 4.420 nan 0.000 0.245 108 P C 0.114 177.411 177.300 -0.006 0.000 1.212 108 P CA 0.356 63.481 63.100 0.040 0.000 0.774 108 P CB -0.229 31.497 31.700 0.043 0.000 0.999 109 V N 1.137 121.019 119.914 -0.053 0.000 2.508 109 V HA 0.036 4.155 4.120 -0.002 0.000 0.281 109 V C 0.992 177.019 176.094 -0.111 0.000 1.041 109 V CA -0.630 61.576 62.300 -0.157 0.000 1.016 109 V CB -0.237 31.308 31.823 -0.464 0.000 0.984 109 V HN 0.121 nan 8.190 nan 0.000 0.478 110 E N 3.633 123.787 120.200 -0.077 0.000 3.131 110 E HA -0.143 4.206 4.350 -0.002 0.000 0.258 110 E C 0.919 177.503 176.600 -0.027 0.000 0.901 110 E CA 1.099 57.475 56.400 -0.040 0.000 0.964 110 E CB -0.056 29.625 29.700 -0.031 0.000 0.903 110 E HN 0.952 nan 8.360 nan 0.000 0.537 111 S N 2.182 117.878 115.700 -0.007 0.000 3.533 111 S HA -0.264 4.205 4.470 -0.002 0.000 0.347 111 S C -0.430 174.185 174.600 0.025 0.000 1.101 111 S CA 0.708 58.914 58.200 0.009 0.000 1.009 111 S CB -1.397 61.809 63.200 0.011 0.000 0.916 111 S HN 0.620 nan 8.310 nan 0.000 0.496 112 C N 1.688 121.005 119.300 0.028 0.000 2.291 112 C HA 0.608 5.067 4.460 -0.002 0.000 0.322 112 C C 0.853 175.886 174.990 0.073 0.000 1.205 112 C CA -0.519 58.548 59.018 0.082 0.000 1.495 112 C CB -0.076 27.741 27.740 0.128 0.000 2.127 112 C HN 0.560 nan 8.230 nan 0.000 0.452 113 D N 2.360 122.787 120.400 0.046 0.000 2.378 113 D HA 0.012 4.651 4.640 -0.002 0.000 0.227 113 D C 0.789 177.069 176.300 -0.033 0.000 1.012 113 D CA 0.508 54.512 54.000 0.008 0.000 0.905 113 D CB 0.061 40.858 40.800 -0.005 0.000 0.895 113 D HN 0.574 nan 8.370 nan 0.000 0.532 114 R N 1.744 122.223 120.500 -0.034 0.000 2.421 114 R HA 0.204 4.543 4.340 -0.002 0.000 0.305 114 R C 0.260 176.413 176.300 -0.244 0.000 1.039 114 R CA 0.086 56.053 56.100 -0.221 0.000 1.003 114 R CB 0.654 30.761 30.300 -0.321 0.000 0.959 114 R HN -0.018 nan 8.270 nan 0.000 0.427 115 R N 3.199 123.479 120.500 -0.367 0.000 2.514 115 R HA 0.423 4.762 4.340 -0.002 0.000 0.301 115 R C -0.609 175.420 176.300 -0.453 0.000 0.962 115 R CA -0.569 55.401 56.100 -0.215 0.000 0.882 115 R CB 1.222 31.450 30.300 -0.120 0.000 1.143 115 R HN 0.351 nan 8.270 nan 0.000 0.452 116 F N -0.676 119.299 119.950 0.042 0.000 2.561 116 F HA 0.190 4.716 4.527 -0.002 0.000 0.321 116 F C 1.583 177.483 175.800 0.166 0.000 1.065 116 F CA -0.511 57.528 58.000 0.065 0.000 0.934 116 F CB 2.009 41.033 39.000 0.041 0.000 1.215 116 F HN 0.530 nan 8.300 nan 0.000 0.471 117 S N -0.816 115.073 115.700 0.314 0.000 2.427 117 S HA 0.026 4.495 4.470 -0.002 0.000 0.224 117 S C 0.215 175.031 174.600 0.359 0.000 1.047 117 S CA 0.229 58.599 58.200 0.282 0.000 0.953 117 S CB -0.329 62.961 63.200 0.150 0.000 0.824 117 S HN 0.655 nan 8.310 nan 0.000 0.502 118 D N 1.044 121.575 120.400 0.218 0.000 2.304 118 D HA 0.425 5.064 4.640 -0.002 0.000 0.250 118 D C 1.081 177.286 176.300 -0.159 0.000 1.107 118 D CA 0.126 54.166 54.000 0.066 0.000 0.885 118 D CB 1.657 42.479 40.800 0.037 0.000 1.192 118 D HN 0.121 nan 8.370 nan 0.000 0.436 119 S N 1.974 117.415 115.700 -0.431 0.000 2.368 119 S HA -0.156 4.313 4.470 -0.002 0.000 0.225 119 S C 1.793 176.171 174.600 -0.371 0.000 1.030 119 S CA 1.554 59.310 58.200 -0.739 0.000 0.999 119 S CB -0.144 62.659 63.200 -0.661 0.000 0.844 119 S HN 0.521 nan 8.310 nan 0.000 0.459 120 S N 2.012 117.578 115.700 -0.223 0.000 2.423 120 S HA -0.003 4.466 4.470 -0.002 0.000 0.231 120 S C 1.677 176.174 174.600 -0.172 0.000 1.014 120 S CA 0.946 59.054 58.200 -0.154 0.000 0.965 120 S CB -0.501 62.641 63.200 -0.096 0.000 0.785 120 S HN 0.573 nan 8.310 nan 0.000 0.495 121 N N 1.427 120.013 118.700 -0.190 0.000 2.331 121 N HA 0.015 4.754 4.740 -0.002 0.000 0.180 121 N C 1.533 176.697 175.510 -0.577 0.000 1.019 121 N CA 0.417 53.310 53.050 -0.262 0.000 0.881 121 N CB -0.449 37.975 38.487 -0.105 0.000 0.972 121 N HN 0.290 nan 8.380 nan 0.000 0.435 122 L N 0.586 121.513 121.223 -0.493 0.000 2.023 122 L HA -0.032 4.307 4.340 -0.002 0.000 0.205 122 L C 2.280 179.001 176.870 -0.250 0.000 1.073 122 L CA 1.809 56.358 54.840 -0.486 0.000 0.745 122 L CB -1.417 40.537 42.059 -0.175 0.000 0.900 122 L HN 0.091 nan 8.230 nan 0.000 0.435 123 T N -0.855 113.593 114.554 -0.176 0.000 2.759 123 T HA -0.266 4.083 4.350 -0.002 0.000 0.269 123 T C 2.163 176.811 174.700 -0.086 0.000 1.042 123 T CA 1.761 63.804 62.100 -0.094 0.000 1.140 123 T CB -0.292 68.529 68.868 -0.078 0.000 0.864 123 T HN 0.466 nan 8.240 nan 0.000 0.455 124 R N -0.950 119.475 120.500 -0.124 0.000 2.073 124 R HA -0.161 4.178 4.340 -0.002 0.000 0.234 124 R C 2.437 178.681 176.300 -0.093 0.000 1.134 124 R CA 2.163 58.207 56.100 -0.093 0.000 0.952 124 R CB -0.600 29.633 30.300 -0.111 0.000 0.850 124 R HN 0.659 nan 8.270 nan 0.000 0.433 125 H N 0.019 118.922 119.070 -0.279 0.000 2.423 125 H HA -0.035 4.520 4.556 -0.002 0.000 0.297 125 H C 1.788 177.047 175.328 -0.114 0.000 1.075 125 H CA 1.786 57.696 56.048 -0.231 0.000 1.342 125 H CB 0.067 29.548 29.762 -0.469 0.000 1.395 125 H HN 0.175 nan 8.280 nan 0.000 0.530 126 I N 0.839 121.376 120.570 -0.055 0.000 2.361 126 I HA -0.206 3.963 4.170 -0.002 0.000 0.251 126 I C 2.158 178.240 176.117 -0.059 0.000 1.133 126 I CA 1.180 62.494 61.300 0.024 0.000 1.413 126 I CB -0.909 37.133 38.000 0.070 0.000 1.073 126 I HN 0.386 nan 8.210 nan 0.000 0.424 127 R N 0.342 120.791 120.500 -0.085 0.000 2.249 127 R HA -0.112 4.227 4.340 -0.002 0.000 0.230 127 R C 2.184 178.417 176.300 -0.112 0.000 1.121 127 R CA 0.943 57.004 56.100 -0.066 0.000 0.997 127 R CB -0.145 30.137 30.300 -0.030 0.000 0.867 127 R HN 0.391 nan 8.270 nan 0.000 0.465 128 I N -0.487 119.935 120.570 -0.248 0.000 2.233 128 I HA -0.252 3.917 4.170 -0.002 0.000 0.243 128 I C 2.138 178.090 176.117 -0.275 0.000 1.093 128 I CA 1.129 62.240 61.300 -0.314 0.000 1.380 128 I CB -0.406 37.271 38.000 -0.537 0.000 1.067 128 I HN 0.201 nan 8.210 nan 0.000 0.413 129 H N 0.406 119.400 119.070 -0.126 0.000 2.357 129 H HA -0.104 4.452 4.556 -0.002 0.000 0.301 129 H C 2.463 177.765 175.328 -0.043 0.000 1.082 129 H CA 2.141 58.148 56.048 -0.070 0.000 1.342 129 H CB -0.679 29.050 29.762 -0.055 0.000 1.389 129 H HN 0.402 nan 8.280 nan 0.000 0.511 130 T N -2.463 112.133 114.554 0.071 0.000 3.085 130 T HA 0.133 4.482 4.350 -0.002 0.000 0.263 130 T C 1.833 176.534 174.700 0.002 0.000 1.127 130 T CA 0.885 63.004 62.100 0.032 0.000 1.103 130 T CB -0.304 68.576 68.868 0.019 0.000 0.921 130 T HN 0.550 nan 8.240 nan 0.000 0.510 131 G N 1.113 109.903 108.800 -0.017 0.000 2.166 131 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.260 131 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.260 131 G C -0.106 174.778 174.900 -0.026 0.000 0.986 131 G CA 0.442 45.527 45.100 -0.026 0.000 0.683 131 G HN 0.911 nan 8.290 nan 0.000 0.527 132 Q N 0.237 120.023 119.800 -0.024 0.000 2.337 132 Q HA 0.441 4.780 4.340 -0.002 0.000 0.270 132 Q C -0.124 175.866 176.000 -0.017 0.000 1.002 132 Q CA 0.286 56.072 55.803 -0.028 0.000 0.888 132 Q CB 0.206 28.925 28.738 -0.032 0.000 1.222 132 Q HN 0.393 nan 8.270 nan 0.000 0.400 133 K N 5.326 125.711 120.400 -0.026 0.000 2.752 133 K HA 0.243 4.562 4.320 -0.002 0.000 0.199 133 K C -2.259 174.312 176.600 -0.049 0.000 1.069 133 K CA -1.498 54.795 56.287 0.010 0.000 1.033 133 K CB 1.646 34.145 32.500 -0.001 0.000 1.229 133 K HN 0.443 nan 8.250 nan 0.000 0.572 134 P HA -0.088 nan 4.420 nan 0.000 0.225 134 P C -0.589 176.301 177.300 -0.683 0.000 1.148 134 P CA 0.840 63.635 63.100 -0.508 0.000 0.779 134 P CB 0.165 31.382 31.700 -0.805 0.000 0.780 135 F N -0.576 119.416 119.950 0.071 0.000 2.482 135 F HA 0.491 5.017 4.527 -0.002 0.000 0.331 135 F C 0.580 176.474 175.800 0.156 0.000 1.115 135 F CA -0.890 57.172 58.000 0.103 0.000 0.955 135 F CB 1.508 40.574 39.000 0.110 0.000 1.136 135 F HN -0.317 nan 8.300 nan 0.000 0.452 136 Q N 1.962 121.930 119.800 0.281 0.000 2.345 136 Q HA 0.505 4.844 4.340 -0.002 0.000 0.268 136 Q C -1.286 174.876 176.000 0.270 0.000 1.054 136 Q CA -0.864 55.080 55.803 0.235 0.000 0.835 136 Q CB 2.426 31.235 28.738 0.118 0.000 1.339 136 Q HN 0.911 nan 8.270 nan 0.000 0.447 137 C N 4.261 123.748 119.300 0.312 0.000 2.394 137 C HA 0.369 4.828 4.460 -0.002 0.000 0.362 137 C C 1.396 176.503 174.990 0.195 0.000 1.268 137 C CA -0.350 58.863 59.018 0.326 0.000 1.828 137 C CB -0.344 27.728 27.740 0.553 0.000 2.442 137 C HN 1.042 nan 8.230 nan 0.000 0.549 138 R N 3.426 124.009 120.500 0.138 0.000 2.193 138 R HA -0.081 4.258 4.340 -0.002 0.000 0.229 138 R C 1.437 177.753 176.300 0.025 0.000 1.110 138 R CA 1.525 57.668 56.100 0.072 0.000 0.988 138 R CB -0.023 30.310 30.300 0.056 0.000 0.871 138 R HN 0.786 nan 8.270 nan 0.000 0.458 139 I N -0.351 120.215 120.570 -0.007 0.000 2.385 139 I HA -0.190 3.979 4.170 -0.002 0.000 0.244 139 I C 2.410 178.437 176.117 -0.150 0.000 1.089 139 I CA 0.791 61.997 61.300 -0.157 0.000 1.410 139 I CB -0.166 37.576 38.000 -0.431 0.000 1.117 139 I HN 0.281 nan 8.210 nan 0.000 0.429 140 C N -0.649 118.615 119.300 -0.059 0.000 2.926 140 C HA 0.353 4.812 4.460 -0.002 0.000 0.272 140 C C 1.487 176.529 174.990 0.087 0.000 1.249 140 C CA -0.542 58.507 59.018 0.051 0.000 1.691 140 C CB 0.376 28.251 27.740 0.226 0.000 1.983 140 C HN 0.603 nan 8.230 nan 0.000 0.615 141 M N -0.197 119.462 119.600 0.099 0.000 2.899 141 M HA -0.154 4.325 4.480 -0.002 0.000 0.195 141 M C 0.280 176.611 176.300 0.051 0.000 0.603 141 M CA 1.012 56.355 55.300 0.071 0.000 0.712 141 M CB -2.079 30.541 32.600 0.034 0.000 2.569 141 M HN 0.807 nan 8.290 nan 0.000 0.406 142 R N 1.811 122.354 120.500 0.071 0.000 2.490 142 R HA 0.340 4.679 4.340 -0.002 0.000 0.278 142 R C 0.075 176.273 176.300 -0.170 0.000 1.069 142 R CA -0.196 55.843 56.100 -0.102 0.000 1.080 142 R CB 0.762 30.938 30.300 -0.207 0.000 1.030 142 R HN 0.222 nan 8.270 nan 0.000 0.491 143 N N 2.979 121.485 118.700 -0.323 0.000 2.430 143 N HA 0.304 5.043 4.740 -0.002 0.000 0.292 143 N C -1.302 173.915 175.510 -0.488 0.000 1.051 143 N CA -0.062 52.854 53.050 -0.223 0.000 0.917 143 N CB 1.284 39.703 38.487 -0.114 0.000 1.164 143 N HN 0.309 nan 8.380 nan 0.000 0.484 144 F N -0.409 119.580 119.950 0.066 0.000 2.577 144 F HA 0.208 4.734 4.527 -0.001 0.000 0.318 144 F C 1.726 177.629 175.800 0.171 0.000 1.065 144 F CA -0.805 57.248 58.000 0.089 0.000 0.929 144 F CB 1.598 40.650 39.000 0.086 0.000 1.237 144 F HN 0.426 nan 8.300 nan 0.000 0.468 145 S N 0.782 116.675 115.700 0.322 0.000 2.428 145 S HA 0.160 4.629 4.470 -0.002 0.000 0.230 145 S C 0.580 175.375 174.600 0.324 0.000 1.014 145 S CA 0.377 58.725 58.200 0.246 0.000 0.957 145 S CB -0.072 63.213 63.200 0.141 0.000 0.784 145 S HN 0.627 nan 8.310 nan 0.000 0.499 146 R N 0.544 121.189 120.500 0.241 0.000 2.807 146 R HA 0.495 4.834 4.340 -0.002 0.000 0.276 146 R C 0.969 176.993 176.300 -0.460 0.000 0.979 146 R CA 0.167 56.219 56.100 -0.080 0.000 0.928 146 R CB 1.609 31.743 30.300 -0.277 0.000 1.191 146 R HN 0.278 nan 8.270 nan 0.000 0.471 147 S N -0.061 115.004 115.700 -1.058 0.000 2.414 147 S HA -0.150 4.319 4.470 -0.002 0.000 0.227 147 S C 1.240 175.545 174.600 -0.493 0.000 1.022 147 S CA 1.319 58.860 58.200 -1.098 0.000 0.958 147 S CB -0.167 62.308 63.200 -1.208 0.000 0.797 147 S HN 0.770 nan 8.310 nan 0.000 0.493 148 D N 0.909 121.066 120.400 -0.405 0.000 2.224 148 D HA -0.148 4.491 4.640 -0.002 0.000 0.205 148 D C 1.482 177.706 176.300 -0.127 0.000 0.965 148 D CA 1.151 55.002 54.000 -0.248 0.000 0.852 148 D CB -0.819 39.838 40.800 -0.239 0.000 0.947 148 D HN 0.448 nan 8.370 nan 0.000 0.494 149 H N -0.402 118.546 119.070 -0.204 0.000 2.512 149 H HA 0.156 4.711 4.556 -0.002 0.000 0.279 149 H C 1.921 176.986 175.328 -0.438 0.000 0.999 149 H CA 0.292 56.207 56.048 -0.222 0.000 1.283 149 H CB -0.081 29.605 29.762 -0.126 0.000 1.421 149 H HN 0.162 nan 8.280 nan 0.000 0.554 150 L N 0.319 121.333 121.223 -0.348 0.000 2.072 150 L HA -0.055 4.284 4.340 -0.002 0.000 0.205 150 L C 2.015 178.765 176.870 -0.199 0.000 1.079 150 L CA 1.565 56.133 54.840 -0.455 0.000 0.752 150 L CB -0.750 41.183 42.059 -0.211 0.000 0.906 150 L HN 0.050 nan 8.230 nan 0.000 0.436 151 T N -0.784 113.684 114.554 -0.142 0.000 2.720 151 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 151 T C 1.740 176.412 174.700 -0.047 0.000 1.037 151 T CA 2.092 64.149 62.100 -0.071 0.000 1.144 151 T CB -0.688 68.144 68.868 -0.060 0.000 0.864 151 T HN 0.680 nan 8.240 nan 0.000 0.444 152 T N -0.120 114.408 114.554 -0.044 0.000 2.904 152 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 152 T C 1.804 176.465 174.700 -0.064 0.000 1.059 152 T CA 1.465 63.552 62.100 -0.020 0.000 1.137 152 T CB -0.543 68.331 68.868 0.009 0.000 0.879 152 T HN 0.572 nan 8.240 nan 0.000 0.467 153 H N 1.605 120.543 119.070 -0.220 0.000 2.357 153 H HA 0.131 4.687 4.556 -0.001 0.000 0.301 153 H C 1.856 177.076 175.328 -0.180 0.000 1.082 153 H CA 1.486 57.383 56.048 -0.251 0.000 1.342 153 H CB -0.727 28.717 29.762 -0.529 0.000 1.389 153 H HN 0.400 nan 8.280 nan 0.000 0.511 154 I N 0.405 120.833 120.570 -0.236 0.000 2.423 154 I HA -0.243 3.926 4.170 -0.002 0.000 0.254 154 I C 2.228 178.255 176.117 -0.149 0.000 1.151 154 I CA 1.251 62.473 61.300 -0.130 0.000 1.421 154 I CB -0.279 37.734 38.000 0.022 0.000 1.079 154 I HN 0.262 nan 8.210 nan 0.000 0.431 155 R N 0.250 120.664 120.500 -0.145 0.000 2.285 155 R HA -0.083 4.256 4.340 -0.002 0.000 0.213 155 R C 2.182 178.396 176.300 -0.142 0.000 1.068 155 R CA 1.564 57.607 56.100 -0.095 0.000 1.004 155 R CB -0.551 29.726 30.300 -0.039 0.000 0.873 155 R HN 0.528 nan 8.270 nan 0.000 0.467 156 T N -2.345 112.029 114.554 -0.299 0.000 3.085 156 T HA -0.033 4.316 4.350 -0.002 0.000 0.263 156 T C 1.405 175.919 174.700 -0.309 0.000 1.127 156 T CA 0.717 62.626 62.100 -0.318 0.000 1.103 156 T CB -0.032 68.590 68.868 -0.411 0.000 0.921 156 T HN 0.252 nan 8.240 nan 0.000 0.510 157 H N 1.547 120.539 119.070 -0.130 0.000 2.406 157 H HA 0.160 4.714 4.556 -0.002 0.000 0.304 157 H C 2.773 178.069 175.328 -0.054 0.000 1.042 157 H CA 1.896 57.894 56.048 -0.083 0.000 1.360 157 H CB -0.490 29.219 29.762 -0.087 0.000 1.448 157 H HN 0.612 nan 8.280 nan 0.000 0.553 158 T N -2.198 112.396 114.554 0.067 0.000 3.067 158 T HA 0.159 4.508 4.350 -0.002 0.000 0.261 158 T C 1.695 176.393 174.700 -0.004 0.000 1.110 158 T CA 0.796 62.911 62.100 0.025 0.000 1.113 158 T CB -0.202 68.675 68.868 0.014 0.000 0.917 158 T HN 0.517 nan 8.240 nan 0.000 0.499 159 G N 1.630 110.418 108.800 -0.020 0.000 2.160 159 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.251 159 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.251 159 G C -0.226 174.654 174.900 -0.034 0.000 1.008 159 G CA 0.292 45.374 45.100 -0.030 0.000 0.724 159 G HN 0.873 nan 8.290 nan 0.000 0.514 160 E N 0.461 120.642 120.200 -0.031 0.000 2.290 160 E HA 0.438 4.787 4.350 -0.002 0.000 0.277 160 E C 0.054 176.638 176.600 -0.027 0.000 1.035 160 E CA -0.272 56.106 56.400 -0.036 0.000 0.873 160 E CB 0.222 29.901 29.700 -0.035 0.000 1.029 160 E HN 0.335 nan 8.360 nan 0.000 0.419 161 K N 5.811 126.185 120.400 -0.044 0.000 2.646 161 K HA 0.239 4.558 4.320 -0.002 0.000 0.210 161 K C -2.268 174.285 176.600 -0.078 0.000 1.020 161 K CA -1.594 54.683 56.287 -0.016 0.000 1.040 161 K CB 1.733 34.206 32.500 -0.044 0.000 1.253 161 K HN 0.330 nan 8.250 nan 0.000 0.532 162 P HA -0.015 nan 4.420 nan 0.000 0.245 162 P C -0.670 176.261 177.300 -0.614 0.000 1.212 162 P CA 0.461 63.283 63.100 -0.464 0.000 0.774 162 P CB 0.145 31.430 31.700 -0.692 0.000 0.999 163 F N 0.414 120.401 119.950 0.061 0.000 2.382 163 F HA 0.577 5.104 4.527 -0.001 0.000 0.361 163 F C 0.572 176.465 175.800 0.154 0.000 1.109 163 F CA -1.384 56.678 58.000 0.104 0.000 1.031 163 F CB 0.775 39.850 39.000 0.125 0.000 1.234 163 F HN -0.218 nan 8.300 nan 0.000 0.445 164 A N 1.962 124.918 122.820 0.227 0.000 2.312 164 A HA 0.522 4.841 4.320 -0.002 0.000 0.326 164 A C -0.406 177.313 177.584 0.225 0.000 1.172 164 A CA -0.734 51.408 52.037 0.176 0.000 0.821 164 A CB 0.744 19.782 19.000 0.064 0.000 1.166 164 A HN 0.912 nan 8.150 nan 0.000 0.493 165 C N 2.195 121.652 119.300 0.262 0.000 2.632 165 C HA 0.189 4.648 4.460 -0.002 0.000 0.415 165 C C 1.091 176.182 174.990 0.169 0.000 1.332 165 C CA -0.254 58.943 59.018 0.298 0.000 1.874 165 C CB -0.914 27.117 27.740 0.484 0.000 2.596 165 C HN 0.871 nan 8.230 nan 0.000 0.590 166 D N 3.408 123.886 120.400 0.130 0.000 2.310 166 D HA -0.094 4.545 4.640 -0.002 0.000 0.212 166 D C 1.791 178.097 176.300 0.011 0.000 0.965 166 D CA 1.273 55.311 54.000 0.063 0.000 0.879 166 D CB 0.202 41.033 40.800 0.052 0.000 0.921 166 D HN 0.594 nan 8.370 nan 0.000 0.510 167 I N 0.474 121.026 120.570 -0.029 0.000 2.364 167 I HA -0.103 4.066 4.170 -0.002 0.000 0.241 167 I C 2.617 178.647 176.117 -0.146 0.000 1.082 167 I CA 0.690 61.882 61.300 -0.181 0.000 1.401 167 I CB -1.432 36.242 38.000 -0.543 0.000 1.126 167 I HN 0.137 nan 8.210 nan 0.000 0.429 168 C N -0.076 119.180 119.300 -0.074 0.000 2.735 168 C HA 0.620 5.079 4.460 -0.002 0.000 0.271 168 C C 1.786 176.806 174.990 0.050 0.000 1.281 168 C CA 0.072 59.108 59.018 0.030 0.000 1.719 168 C CB -0.191 27.656 27.740 0.179 0.000 2.024 168 C HN 0.736 nan 8.230 nan 0.000 0.566 169 G N 1.159 109.998 108.800 0.065 0.000 2.141 169 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.242 169 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.242 169 G C 0.160 175.056 174.900 -0.006 0.000 0.982 169 G CA 0.296 45.416 45.100 0.033 0.000 0.662 169 G HN 0.930 nan 8.290 nan 0.000 0.527 170 R N 0.830 121.321 120.500 -0.016 0.000 2.442 170 R HA 0.444 4.783 4.340 -0.002 0.000 0.291 170 R C 0.331 176.425 176.300 -0.343 0.000 1.069 170 R CA 0.051 56.020 56.100 -0.219 0.000 1.022 170 R CB 0.277 30.380 30.300 -0.328 0.000 0.976 170 R HN 0.290 nan 8.270 nan 0.000 0.443 171 K N 3.762 123.889 120.400 -0.454 0.000 2.110 171 K HA 0.329 4.648 4.320 -0.002 0.000 0.263 171 K C -1.039 175.136 176.600 -0.709 0.000 0.975 171 K CA -0.358 55.707 56.287 -0.368 0.000 0.895 171 K CB 1.143 33.535 32.500 -0.181 0.000 1.060 171 K HN 0.316 nan 8.250 nan 0.000 0.448 172 F N -0.459 119.521 119.950 0.049 0.000 2.588 172 F HA 0.333 4.859 4.527 -0.002 0.000 0.314 172 F C 0.915 176.814 175.800 0.166 0.000 1.069 172 F CA -0.900 57.144 58.000 0.074 0.000 0.931 172 F CB 1.712 40.750 39.000 0.063 0.000 1.260 172 F HN 0.601 nan 8.300 nan 0.000 0.465 173 A N 1.829 124.825 122.820 0.294 0.000 1.929 173 A HA 0.101 4.420 4.320 -0.002 0.000 0.216 173 A C 0.868 178.677 177.584 0.375 0.000 1.176 173 A CA 0.926 53.108 52.037 0.241 0.000 0.628 173 A CB -0.164 18.904 19.000 0.113 0.000 0.816 173 A HN 0.680 nan 8.150 nan 0.000 0.444 174 R N -0.824 119.828 120.500 0.253 0.000 2.778 174 R HA 0.401 4.740 4.340 -0.002 0.000 0.277 174 R C 1.193 177.234 176.300 -0.431 0.000 0.977 174 R CA 0.273 56.366 56.100 -0.012 0.000 0.950 174 R CB 1.288 31.558 30.300 -0.049 0.000 1.165 174 R HN 0.321 nan 8.270 nan 0.000 0.474 175 S N 0.610 115.663 115.700 -1.078 0.000 2.368 175 S HA -0.218 4.251 4.470 -0.002 0.000 0.225 175 S C 1.419 175.743 174.600 -0.460 0.000 1.030 175 S CA 1.709 59.248 58.200 -1.103 0.000 0.999 175 S CB -0.382 62.231 63.200 -0.979 0.000 0.844 175 S HN 0.826 nan 8.310 nan 0.000 0.459 176 D N 1.618 121.825 120.400 -0.322 0.000 2.218 176 D HA -0.199 4.440 4.640 -0.002 0.000 0.204 176 D C 1.626 177.793 176.300 -0.221 0.000 0.976 176 D CA 1.254 55.127 54.000 -0.212 0.000 0.853 176 D CB -0.486 40.226 40.800 -0.147 0.000 0.939 176 D HN 0.656 nan 8.370 nan 0.000 0.481 177 E N 0.354 120.405 120.200 -0.248 0.000 2.107 177 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 177 E C 2.377 178.553 176.600 -0.707 0.000 0.982 177 E CA 0.283 56.477 56.400 -0.344 0.000 0.809 177 E CB -0.016 29.573 29.700 -0.184 0.000 0.756 177 E HN 0.222 nan 8.360 nan 0.000 0.459 178 R N 1.628 121.776 120.500 -0.587 0.000 2.090 178 R HA -0.106 4.233 4.340 -0.002 0.000 0.228 178 R C 2.220 178.381 176.300 -0.232 0.000 1.110 178 R CA 1.142 56.939 56.100 -0.505 0.000 0.973 178 R CB 0.023 30.317 30.300 -0.009 0.000 0.869 178 R HN -0.033 nan 8.270 nan 0.000 0.440 179 K N 0.622 120.905 120.400 -0.195 0.000 2.057 179 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 179 K C 2.197 178.721 176.600 -0.125 0.000 1.049 179 K CA 1.343 57.558 56.287 -0.120 0.000 0.931 179 K CB -0.138 32.292 32.500 -0.118 0.000 0.714 179 K HN 0.067 nan 8.250 nan 0.000 0.440 180 R N -0.369 120.030 120.500 -0.169 0.000 2.148 180 R HA -0.166 4.173 4.340 -0.002 0.000 0.227 180 R C 2.182 178.393 176.300 -0.149 0.000 1.103 180 R CA 1.605 57.618 56.100 -0.144 0.000 0.983 180 R CB -0.193 30.024 30.300 -0.139 0.000 0.874 180 R HN 0.394 nan 8.270 nan 0.000 0.451 181 H N -0.407 118.480 119.070 -0.304 0.000 2.317 181 H HA 0.036 4.591 4.556 -0.002 0.000 0.304 181 H C 1.547 176.805 175.328 -0.117 0.000 1.067 181 H CA 2.293 58.196 56.048 -0.241 0.000 1.352 181 H CB -0.249 29.274 29.762 -0.398 0.000 1.398 181 H HN 0.020 nan 8.280 nan 0.000 0.510 182 T N 1.017 115.499 114.554 -0.120 0.000 2.751 182 T HA -0.254 4.095 4.350 -0.002 0.000 0.268 182 T C 1.652 176.292 174.700 -0.099 0.000 1.045 182 T CA 2.049 64.138 62.100 -0.018 0.000 1.142 182 T CB -0.309 68.615 68.868 0.094 0.000 0.851 182 T HN 0.608 nan 8.240 nan 0.000 0.474 183 K N 2.281 122.595 120.400 -0.144 0.000 2.442 183 K HA 0.016 4.335 4.320 -0.002 0.000 0.198 183 K C 2.020 178.517 176.600 -0.172 0.000 1.042 183 K CA 1.045 57.262 56.287 -0.117 0.000 0.958 183 K CB -0.971 31.473 32.500 -0.094 0.000 0.766 183 K HN 0.632 nan 8.250 nan 0.000 0.474 184 I N -1.865 118.502 120.570 -0.338 0.000 2.546 184 I HA -0.104 4.065 4.170 -0.002 0.000 0.255 184 I C 1.220 177.142 176.117 -0.326 0.000 1.163 184 I CA 0.894 61.977 61.300 -0.363 0.000 1.457 184 I CB -0.525 37.184 38.000 -0.484 0.000 1.092 184 I HN 0.116 nan 8.210 nan 0.000 0.434 185 H N 2.019 121.011 119.070 -0.130 0.000 2.563 185 H HA 0.277 4.832 4.556 -0.001 0.000 0.272 185 H C 1.035 176.337 175.328 -0.044 0.000 1.005 185 H CA 0.338 56.344 56.048 -0.069 0.000 1.171 185 H CB -0.226 29.505 29.762 -0.051 0.000 1.351 185 H HN 0.377 nan 8.280 nan 0.000 0.602 186 L N 0.000 121.234 121.223 0.019 0.000 2.949 186 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 186 L CA 0.000 54.847 54.840 0.011 0.000 0.813 186 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502