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 1p47_1_B DATA FIRST_RESID 103 DATA SEQUENCE RPYACPVESC DRRFSRSDEL 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 0.000 176.296 176.300 -0.006 0.000 0.893 103 R CA 0.000 56.108 56.100 0.014 0.000 0.921 103 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 104 P HA -0.006 nan 4.420 nan 0.000 0.229 104 P C -0.537 176.578 177.300 -0.308 0.000 1.160 104 P CA 0.858 63.820 63.100 -0.229 0.000 0.777 104 P CB 0.166 31.598 31.700 -0.448 0.000 0.814 105 Y N 0.171 120.503 120.300 0.053 0.000 2.342 105 Y HA 0.586 5.136 4.550 0.001 0.000 0.338 105 Y C 0.491 176.442 175.900 0.084 0.000 0.965 105 Y CA -1.461 56.692 58.100 0.089 0.000 1.159 105 Y CB 0.733 39.274 38.460 0.134 0.000 1.157 105 Y HN -0.175 nan 8.280 nan 0.000 0.486 106 A N 2.207 125.114 122.820 0.145 0.000 2.305 106 A HA 0.462 4.783 4.320 0.001 0.000 0.322 106 A C -0.463 177.200 177.584 0.132 0.000 1.187 106 A CA -0.752 51.329 52.037 0.074 0.000 0.825 106 A CB 0.473 19.486 19.000 0.022 0.000 1.164 106 A HN 0.951 nan 8.150 nan 0.000 0.498 107 C N 4.972 124.339 119.300 0.112 0.000 2.648 107 C HA 0.477 4.937 4.460 0.001 0.000 0.415 107 C C -1.199 173.881 174.990 0.150 0.000 1.366 107 C CA -0.671 58.465 59.018 0.196 0.000 1.756 107 C CB -0.037 27.844 27.740 0.235 0.000 2.549 107 C HN 0.672 nan 8.230 nan 0.000 0.597 108 P HA 0.138 nan 4.420 nan 0.000 0.278 108 P C -0.316 177.025 177.300 0.068 0.000 1.502 108 P CA 0.130 63.287 63.100 0.095 0.000 1.114 108 P CB 0.024 31.781 31.700 0.095 0.000 1.541 109 V N 3.554 123.513 119.914 0.074 0.000 2.372 109 V HA 0.007 4.127 4.120 0.001 0.000 0.261 109 V C 2.052 178.133 176.094 -0.022 0.000 1.055 109 V CA -0.156 62.124 62.300 -0.034 0.000 0.930 109 V CB 0.534 32.215 31.823 -0.238 0.000 1.031 109 V HN 0.221 nan 8.190 nan 0.000 0.479 110 E N 5.204 125.391 120.200 -0.022 0.000 2.661 110 E HA -0.423 3.927 4.350 0.001 0.000 0.250 110 E C 1.774 178.367 176.600 -0.012 0.000 1.059 110 E CA 2.826 59.215 56.400 -0.018 0.000 1.381 110 E CB -1.083 28.601 29.700 -0.027 0.000 1.255 110 E HN 0.853 nan 8.360 nan 0.000 0.469 111 S N -0.462 115.223 115.700 -0.025 0.000 2.607 111 S HA 0.124 4.595 4.470 0.001 0.000 0.224 111 S C 0.849 175.470 174.600 0.035 0.000 0.969 111 S CA 0.143 58.342 58.200 -0.002 0.000 0.927 111 S CB -0.720 62.473 63.200 -0.013 0.000 0.772 111 S HN 0.526 nan 8.310 nan 0.000 0.533 112 C N 1.436 120.765 119.300 0.049 0.000 2.505 112 C HA 0.575 5.036 4.460 0.001 0.000 0.342 112 C C -0.128 174.902 174.990 0.066 0.000 1.121 112 C CA -0.662 58.421 59.018 0.108 0.000 1.306 112 C CB 0.845 28.733 27.740 0.247 0.000 1.897 112 C HN 0.461 nan 8.230 nan 0.000 0.446 113 D N 2.151 122.567 120.400 0.027 0.000 2.417 113 D HA 0.074 4.715 4.640 0.001 0.000 0.207 113 D C 0.757 177.015 176.300 -0.071 0.000 1.075 113 D CA -0.068 53.924 54.000 -0.014 0.000 0.851 113 D CB 0.218 41.007 40.800 -0.019 0.000 0.976 113 D HN 0.575 nan 8.370 nan 0.000 0.505 114 R N 1.677 122.117 120.500 -0.099 0.000 2.478 114 R HA -0.052 4.288 4.340 0.001 0.000 0.281 114 R C 0.118 176.132 176.300 -0.477 0.000 0.939 114 R CA 0.846 56.769 56.100 -0.295 0.000 1.120 114 R CB 0.392 30.503 30.300 -0.315 0.000 0.885 114 R HN -0.073 nan 8.270 nan 0.000 0.415 115 R N 3.384 123.479 120.500 -0.674 0.000 2.686 115 R HA 0.373 4.714 4.340 0.001 0.000 0.283 115 R C -1.294 174.534 176.300 -0.788 0.000 0.978 115 R CA -0.769 55.019 56.100 -0.519 0.000 0.897 115 R CB 1.562 31.712 30.300 -0.250 0.000 1.192 115 R HN 0.345 nan 8.270 nan 0.000 0.457 116 F N -0.354 119.620 119.950 0.039 0.000 2.529 116 F HA 0.249 4.777 4.527 0.001 0.000 0.320 116 F C 1.461 177.358 175.800 0.162 0.000 1.118 116 F CA -0.638 57.398 58.000 0.060 0.000 0.915 116 F CB 2.202 41.210 39.000 0.013 0.000 1.161 116 F HN 0.424 nan 8.300 nan 0.000 0.445 117 S N 1.541 117.397 115.700 0.261 0.000 2.462 117 S HA -0.064 4.407 4.470 0.001 0.000 0.243 117 S C 0.489 175.249 174.600 0.267 0.000 1.003 117 S CA 1.271 59.607 58.200 0.226 0.000 0.970 117 S CB -0.256 63.024 63.200 0.133 0.000 0.762 117 S HN 0.503 nan 8.310 nan 0.000 0.510 118 R N -1.311 119.259 120.500 0.117 0.000 2.739 118 R HA 0.306 4.647 4.340 0.001 0.000 0.271 118 R C 0.654 176.471 176.300 -0.805 0.000 1.010 118 R CA -0.238 55.710 56.100 -0.253 0.000 0.897 118 R CB 0.840 31.058 30.300 -0.136 0.000 1.236 118 R HN -0.007 nan 8.270 nan 0.000 0.466 119 S N 0.493 115.450 115.700 -1.239 0.000 2.423 119 S HA -0.149 4.322 4.470 0.001 0.000 0.231 119 S C 1.154 175.498 174.600 -0.427 0.000 1.014 119 S CA 2.101 59.710 58.200 -0.985 0.000 0.965 119 S CB -0.122 62.710 63.200 -0.614 0.000 0.785 119 S HN 0.706 nan 8.310 nan 0.000 0.495 120 D N 1.118 121.333 120.400 -0.308 0.000 2.123 120 D HA -0.138 4.502 4.640 0.001 0.000 0.200 120 D C 1.711 177.876 176.300 -0.225 0.000 0.976 120 D CA 1.156 55.040 54.000 -0.193 0.000 0.831 120 D CB -1.036 39.688 40.800 -0.128 0.000 0.974 120 D HN 0.573 nan 8.370 nan 0.000 0.469 121 E N 0.244 120.283 120.200 -0.267 0.000 2.095 121 E HA -0.234 4.116 4.350 0.001 0.000 0.212 121 E C 2.151 178.326 176.600 -0.708 0.000 1.044 121 E CA 1.395 57.537 56.400 -0.431 0.000 0.857 121 E CB -0.337 29.176 29.700 -0.311 0.000 0.764 121 E HN 0.211 nan 8.360 nan 0.000 0.462 122 L N 1.040 121.946 121.223 -0.528 0.000 2.017 122 L HA -0.161 4.179 4.340 0.001 0.000 0.208 122 L C 2.231 178.994 176.870 -0.179 0.000 1.073 122 L CA 2.149 56.766 54.840 -0.373 0.000 0.745 122 L CB -0.823 41.264 42.059 0.045 0.000 0.894 122 L HN 0.049 nan 8.230 nan 0.000 0.432 123 T N -0.289 114.176 114.554 -0.148 0.000 2.746 123 T HA -0.219 4.131 4.350 0.001 0.000 0.267 123 T C 1.982 176.642 174.700 -0.066 0.000 1.039 123 T CA 1.690 63.750 62.100 -0.067 0.000 1.142 123 T CB -0.288 68.538 68.868 -0.071 0.000 0.866 123 T HN 0.379 nan 8.240 nan 0.000 0.444 124 R N -0.047 120.384 120.500 -0.115 0.000 2.070 124 R HA -0.169 4.172 4.340 0.001 0.000 0.233 124 R C 2.422 178.663 176.300 -0.099 0.000 1.137 124 R CA 1.991 58.033 56.100 -0.095 0.000 0.945 124 R CB -0.440 29.786 30.300 -0.123 0.000 0.845 124 R HN 0.578 nan 8.270 nan 0.000 0.430 125 H N 0.451 119.353 119.070 -0.280 0.000 2.319 125 H HA -0.140 4.417 4.556 0.001 0.000 0.297 125 H C 1.818 177.051 175.328 -0.158 0.000 1.097 125 H CA 2.410 58.322 56.048 -0.226 0.000 1.285 125 H CB -0.056 29.506 29.762 -0.332 0.000 1.368 125 H HN 0.195 nan 8.280 nan 0.000 0.495 126 I N 0.918 121.466 120.570 -0.037 0.000 2.423 126 I HA -0.233 3.937 4.170 0.001 0.000 0.254 126 I C 2.152 178.192 176.117 -0.129 0.000 1.151 126 I CA 1.234 62.521 61.300 -0.021 0.000 1.421 126 I CB -1.197 36.862 38.000 0.099 0.000 1.079 126 I HN 0.389 nan 8.210 nan 0.000 0.431 127 R N 0.908 121.335 120.500 -0.122 0.000 2.355 127 R HA -0.125 4.215 4.340 0.001 0.000 0.219 127 R C 2.126 178.356 176.300 -0.117 0.000 1.107 127 R CA 1.122 57.172 56.100 -0.082 0.000 1.021 127 R CB -0.251 30.023 30.300 -0.043 0.000 0.852 127 R HN 0.593 nan 8.270 nan 0.000 0.475 128 I N -3.440 116.973 120.570 -0.262 0.000 3.265 128 I HA 0.007 4.177 4.170 0.001 0.000 0.282 128 I C 1.328 177.343 176.117 -0.171 0.000 1.207 128 I CA 0.560 61.715 61.300 -0.241 0.000 1.449 128 I CB -0.157 37.636 38.000 -0.346 0.000 1.121 128 I HN -0.023 nan 8.210 nan 0.000 0.442 129 H N 1.961 120.973 119.070 -0.096 0.000 2.462 129 H HA 0.010 4.567 4.556 0.001 0.000 0.292 129 H C 2.239 177.553 175.328 -0.023 0.000 1.049 129 H CA 1.916 57.939 56.048 -0.043 0.000 1.334 129 H CB -0.336 29.414 29.762 -0.020 0.000 1.404 129 H HN 0.545 nan 8.280 nan 0.000 0.544 130 T N -3.376 111.220 114.554 0.070 0.000 3.081 130 T HA 0.226 4.577 4.350 0.001 0.000 0.250 130 T C 1.747 176.456 174.700 0.015 0.000 1.100 130 T CA 0.538 62.662 62.100 0.040 0.000 1.038 130 T CB -0.047 68.839 68.868 0.031 0.000 0.962 130 T HN 0.441 nan 8.240 nan 0.000 0.516 131 G N 1.555 110.358 108.800 0.005 0.000 2.203 131 G HA2 -0.319 3.642 3.960 0.001 0.000 0.263 131 G HA3 -0.319 3.642 3.960 0.001 0.000 0.263 131 G C -0.180 174.719 174.900 -0.002 0.000 1.012 131 G CA 0.455 45.554 45.100 -0.001 0.000 0.749 131 G HN 0.911 nan 8.290 nan 0.000 0.512 132 Q N -0.048 119.750 119.800 -0.003 0.000 2.279 132 Q HA 0.562 4.903 4.340 0.001 0.000 0.256 132 Q C -0.170 175.839 176.000 0.014 0.000 0.937 132 Q CA -0.326 55.474 55.803 -0.005 0.000 0.933 132 Q CB 0.360 29.090 28.738 -0.014 0.000 1.189 132 Q HN 0.362 nan 8.270 nan 0.000 0.417 133 K N 5.806 126.215 120.400 0.014 0.000 2.621 133 K HA 0.255 4.575 4.320 0.001 0.000 0.233 133 K C -2.129 174.477 176.600 0.011 0.000 0.972 133 K CA -1.703 54.621 56.287 0.063 0.000 0.988 133 K CB 1.629 34.178 32.500 0.082 0.000 1.187 133 K HN 0.471 nan 8.250 nan 0.000 0.471 134 P HA -0.210 nan 4.420 nan 0.000 0.214 134 P C -0.136 177.062 177.300 -0.172 0.000 1.172 134 P CA 1.356 64.275 63.100 -0.302 0.000 0.925 134 P CB 0.099 31.271 31.700 -0.878 0.000 0.793 135 F N -0.849 119.138 119.950 0.061 0.000 2.399 135 F HA 0.359 4.886 4.527 0.001 0.000 0.342 135 F C 1.166 177.043 175.800 0.128 0.000 1.106 135 F CA 0.005 58.051 58.000 0.078 0.000 1.196 135 F CB 0.361 39.402 39.000 0.069 0.000 1.163 135 F HN -0.105 nan 8.300 nan 0.000 0.547 136 Q N 1.475 121.438 119.800 0.271 0.000 2.423 136 Q HA 0.412 4.752 4.340 0.001 0.000 0.278 136 Q C -1.569 174.552 176.000 0.202 0.000 1.097 136 Q CA -0.922 55.001 55.803 0.201 0.000 0.809 136 Q CB 2.522 31.320 28.738 0.100 0.000 1.391 136 Q HN 0.862 nan 8.270 nan 0.000 0.428 137 C N 3.307 122.730 119.300 0.205 0.000 2.373 137 C HA 0.336 4.797 4.460 0.001 0.000 0.354 137 C C 1.436 176.492 174.990 0.111 0.000 1.249 137 C CA -0.230 58.908 59.018 0.201 0.000 1.784 137 C CB -0.527 27.390 27.740 0.294 0.000 2.408 137 C HN 0.981 nan 8.230 nan 0.000 0.542 138 R N 3.176 123.726 120.500 0.083 0.000 2.303 138 R HA -0.061 4.280 4.340 0.001 0.000 0.225 138 R C 1.103 177.405 176.300 0.003 0.000 1.114 138 R CA 1.541 57.665 56.100 0.040 0.000 1.007 138 R CB -0.013 30.306 30.300 0.032 0.000 0.861 138 R HN 0.786 nan 8.270 nan 0.000 0.471 139 I N -2.203 118.356 120.570 -0.019 0.000 3.812 139 I HA -0.074 4.097 4.170 0.001 0.000 0.292 139 I C 1.668 177.736 176.117 -0.081 0.000 1.206 139 I CA 0.155 61.385 61.300 -0.117 0.000 1.370 139 I CB 0.567 38.371 38.000 -0.327 0.000 1.328 139 I HN 0.232 nan 8.210 nan 0.000 0.453 140 C N -0.793 118.523 119.300 0.025 0.000 3.065 140 C HA 0.392 4.852 4.460 0.001 0.000 0.285 140 C C 1.308 176.341 174.990 0.070 0.000 1.257 140 C CA -0.414 58.665 59.018 0.102 0.000 1.691 140 C CB 0.723 28.631 27.740 0.281 0.000 2.089 140 C HN 0.556 nan 8.230 nan 0.000 0.630 141 M N -0.183 119.451 119.600 0.057 0.000 2.943 141 M HA -0.138 4.342 4.480 0.001 0.000 0.198 141 M C 0.209 176.503 176.300 -0.010 0.000 0.606 141 M CA 0.910 56.225 55.300 0.026 0.000 0.744 141 M CB -2.239 30.369 32.600 0.013 0.000 2.671 141 M HN 0.788 nan 8.290 nan 0.000 0.342 142 R N 1.000 121.482 120.500 -0.029 0.000 2.357 142 R HA 0.510 4.851 4.340 0.001 0.000 0.296 142 R C -0.268 175.870 176.300 -0.270 0.000 1.052 142 R CA -0.195 55.779 56.100 -0.210 0.000 0.988 142 R CB 0.689 30.791 30.300 -0.331 0.000 1.025 142 R HN 0.421 nan 8.270 nan 0.000 0.469 143 N N 3.094 121.604 118.700 -0.315 0.000 2.455 143 N HA 0.311 5.052 4.740 0.001 0.000 0.280 143 N C -1.495 173.776 175.510 -0.398 0.000 1.055 143 N CA -0.254 52.679 53.050 -0.195 0.000 0.961 143 N CB 0.946 39.384 38.487 -0.082 0.000 1.121 143 N HN 0.275 nan 8.380 nan 0.000 0.476 144 F N -0.775 119.198 119.950 0.040 0.000 2.588 144 F HA 0.322 4.849 4.527 0.001 0.000 0.314 144 F C 1.332 177.236 175.800 0.174 0.000 1.069 144 F CA -1.191 56.850 58.000 0.069 0.000 0.931 144 F CB 1.528 40.552 39.000 0.039 0.000 1.260 144 F HN 0.438 nan 8.300 nan 0.000 0.465 145 S N 0.431 116.345 115.700 0.356 0.000 2.607 145 S HA 0.308 4.779 4.470 0.001 0.000 0.224 145 S C 0.226 175.025 174.600 0.331 0.000 0.969 145 S CA 0.120 58.485 58.200 0.276 0.000 0.927 145 S CB -0.409 62.892 63.200 0.167 0.000 0.772 145 S HN 0.705 nan 8.310 nan 0.000 0.533 146 R N -0.520 120.126 120.500 0.244 0.000 2.687 146 R HA 0.294 4.635 4.340 0.001 0.000 0.265 146 R C 0.317 176.116 176.300 -0.836 0.000 1.048 146 R CA 0.117 56.079 56.100 -0.230 0.000 0.884 146 R CB 0.572 30.709 30.300 -0.273 0.000 1.258 146 R HN 0.138 nan 8.270 nan 0.000 0.469 147 S N -0.285 114.573 115.700 -1.404 0.000 2.406 147 S HA -0.132 4.339 4.470 0.001 0.000 0.224 147 S C 1.313 175.528 174.600 -0.641 0.000 1.030 147 S CA 1.274 58.563 58.200 -1.519 0.000 0.958 147 S CB -0.118 62.357 63.200 -1.209 0.000 0.811 147 S HN 0.760 nan 8.310 nan 0.000 0.489 148 D N 1.514 121.611 120.400 -0.505 0.000 2.097 148 D HA -0.222 4.418 4.640 0.001 0.000 0.195 148 D C 1.588 177.762 176.300 -0.211 0.000 0.989 148 D CA 1.513 55.328 54.000 -0.310 0.000 0.827 148 D CB -1.202 39.422 40.800 -0.294 0.000 0.966 148 D HN 0.455 nan 8.370 nan 0.000 0.456 149 H N -0.016 118.902 119.070 -0.253 0.000 2.489 149 H HA -0.000 4.557 4.556 0.001 0.000 0.295 149 H C 2.058 177.146 175.328 -0.401 0.000 1.082 149 H CA 0.759 56.665 56.048 -0.236 0.000 1.295 149 H CB -0.296 29.375 29.762 -0.152 0.000 1.380 149 H HN 0.266 nan 8.280 nan 0.000 0.548 150 L N -0.236 120.764 121.223 -0.372 0.000 2.341 150 L HA 0.022 4.362 4.340 0.001 0.000 0.214 150 L C 1.909 178.657 176.870 -0.203 0.000 1.115 150 L CA 1.017 55.557 54.840 -0.500 0.000 0.820 150 L CB -0.077 41.733 42.059 -0.415 0.000 0.944 150 L HN -0.010 nan 8.230 nan 0.000 0.452 151 T N -0.855 113.614 114.554 -0.143 0.000 2.770 151 T HA -0.128 4.222 4.350 0.001 0.000 0.258 151 T C 1.808 176.503 174.700 -0.009 0.000 1.039 151 T CA 1.746 63.815 62.100 -0.052 0.000 1.143 151 T CB -0.480 68.354 68.868 -0.057 0.000 0.866 151 T HN 0.645 nan 8.240 nan 0.000 0.428 152 T N 0.753 115.306 114.554 -0.001 0.000 2.665 152 T HA -0.309 4.041 4.350 0.001 0.000 0.268 152 T C 1.820 176.509 174.700 -0.018 0.000 1.035 152 T CA 2.152 64.262 62.100 0.017 0.000 1.151 152 T CB -0.974 67.913 68.868 0.032 0.000 0.862 152 T HN 0.586 nan 8.240 nan 0.000 0.438 153 H N 0.794 119.771 119.070 -0.154 0.000 2.390 153 H HA 0.012 4.568 4.556 0.001 0.000 0.298 153 H C 1.992 177.285 175.328 -0.058 0.000 1.106 153 H CA 1.710 57.661 56.048 -0.161 0.000 1.297 153 H CB -0.539 28.968 29.762 -0.424 0.000 1.375 153 H HN 0.390 nan 8.280 nan 0.000 0.509 154 I N 0.446 121.023 120.570 0.012 0.000 2.676 154 I HA -0.118 4.053 4.170 0.001 0.000 0.259 154 I C 1.878 177.998 176.117 0.005 0.000 1.194 154 I CA 0.813 62.185 61.300 0.119 0.000 1.473 154 I CB -0.167 37.916 38.000 0.138 0.000 1.096 154 I HN 0.233 nan 8.210 nan 0.000 0.443 155 R N -0.446 120.024 120.500 -0.049 0.000 2.357 155 R HA -0.068 4.273 4.340 0.001 0.000 0.202 155 R C 1.965 178.206 176.300 -0.097 0.000 1.047 155 R CA 1.417 57.496 56.100 -0.033 0.000 1.034 155 R CB -0.697 29.608 30.300 0.008 0.000 0.875 155 R HN 0.507 nan 8.270 nan 0.000 0.473 156 T N -2.320 112.082 114.554 -0.254 0.000 3.009 156 T HA -0.041 4.310 4.350 0.001 0.000 0.258 156 T C 1.646 176.146 174.700 -0.334 0.000 1.063 156 T CA 0.582 62.471 62.100 -0.351 0.000 1.139 156 T CB -0.137 68.403 68.868 -0.548 0.000 0.890 156 T HN 0.320 nan 8.240 nan 0.000 0.471 157 H N 1.759 120.754 119.070 -0.125 0.000 2.403 157 H HA 0.060 4.617 4.556 0.001 0.000 0.298 157 H C 2.698 178.006 175.328 -0.034 0.000 1.059 157 H CA 1.848 57.864 56.048 -0.055 0.000 1.363 157 H CB -0.404 29.345 29.762 -0.022 0.000 1.410 157 H HN 0.646 nan 8.280 nan 0.000 0.528 158 T N -3.110 111.496 114.554 0.087 0.000 3.037 158 T HA 0.271 4.621 4.350 0.001 0.000 0.252 158 T C 1.782 176.493 174.700 0.019 0.000 1.073 158 T CA 0.719 62.851 62.100 0.053 0.000 1.091 158 T CB 0.261 69.157 68.868 0.046 0.000 0.935 158 T HN 0.511 nan 8.240 nan 0.000 0.488 159 G N 1.497 110.298 108.800 0.002 0.000 2.141 159 G HA2 -0.255 3.706 3.960 0.001 0.000 0.242 159 G HA3 -0.255 3.706 3.960 0.001 0.000 0.242 159 G C -0.199 174.695 174.900 -0.009 0.000 0.982 159 G CA 0.194 45.286 45.100 -0.012 0.000 0.662 159 G HN 0.885 nan 8.290 nan 0.000 0.527 160 E N 0.481 120.682 120.200 0.000 0.000 2.384 160 E HA 0.493 4.843 4.350 0.001 0.000 0.266 160 E C 0.086 176.698 176.600 0.021 0.000 1.012 160 E CA 0.027 56.427 56.400 0.000 0.000 0.901 160 E CB 0.249 29.948 29.700 -0.002 0.000 0.967 160 E HN 0.223 nan 8.360 nan 0.000 0.435 161 K N 5.192 125.600 120.400 0.013 0.000 3.098 161 K HA 0.214 4.535 4.320 0.001 0.000 0.204 161 K C -2.502 174.102 176.600 0.006 0.000 1.210 161 K CA -1.218 55.099 56.287 0.050 0.000 0.899 161 K CB 1.208 33.712 32.500 0.007 0.000 1.176 161 K HN 0.436 nan 8.250 nan 0.000 0.585 162 P HA 0.023 nan 4.420 nan 0.000 0.314 162 P C -0.742 176.511 177.300 -0.079 0.000 1.376 162 P CA -0.001 62.892 63.100 -0.346 0.000 0.821 162 P CB 0.156 31.233 31.700 -1.039 0.000 1.691 163 F N -3.485 116.510 119.950 0.075 0.000 2.071 163 F HA 0.012 4.539 4.527 0.001 0.000 0.401 163 F C 0.047 175.953 175.800 0.176 0.000 1.162 163 F CA 0.123 58.196 58.000 0.121 0.000 1.315 163 F CB -2.167 36.918 39.000 0.142 0.000 2.060 163 F HN 0.341 nan 8.300 nan 0.000 0.735 164 A N 2.923 125.938 122.820 0.324 0.000 2.398 164 A HA 0.640 4.960 4.320 0.001 0.000 0.301 164 A C -0.489 177.266 177.584 0.286 0.000 1.041 164 A CA -0.508 51.696 52.037 0.278 0.000 0.711 164 A CB 1.564 20.660 19.000 0.159 0.000 1.240 164 A HN 1.402 nan 8.150 nan 0.000 0.420 165 C N 2.810 122.340 119.300 0.384 0.000 2.601 165 C HA 0.110 4.570 4.460 0.001 0.000 0.405 165 C C 1.186 176.313 174.990 0.228 0.000 1.441 165 C CA 0.210 59.487 59.018 0.433 0.000 1.555 165 C CB -1.535 26.649 27.740 0.740 0.000 2.450 165 C HN 0.879 nan 8.230 nan 0.000 0.614 166 D N 3.432 123.926 120.400 0.155 0.000 2.097 166 D HA -0.127 4.514 4.640 0.001 0.000 0.195 166 D C 1.878 178.185 176.300 0.012 0.000 0.989 166 D CA 1.653 55.698 54.000 0.075 0.000 0.827 166 D CB -0.051 40.782 40.800 0.054 0.000 0.966 166 D HN 0.753 nan 8.370 nan 0.000 0.456 167 I N 0.605 121.133 120.570 -0.071 0.000 2.179 167 I HA -0.233 3.938 4.170 0.001 0.000 0.242 167 I C 2.415 178.413 176.117 -0.199 0.000 1.088 167 I CA 1.187 62.313 61.300 -0.289 0.000 1.357 167 I CB -0.422 37.070 38.000 -0.846 0.000 1.051 167 I HN 0.197 nan 8.210 nan 0.000 0.409 168 C N -0.310 118.964 119.300 -0.043 0.000 3.183 168 C HA 0.568 5.028 4.460 0.001 0.000 0.285 168 C C 1.693 176.744 174.990 0.102 0.000 1.313 168 C CA -0.157 58.905 59.018 0.074 0.000 1.711 168 C CB -0.512 27.346 27.740 0.197 0.000 2.135 168 C HN 0.666 nan 8.230 nan 0.000 0.651 169 G N 2.283 111.158 108.800 0.126 0.000 2.390 169 G HA2 -0.304 3.656 3.960 0.001 0.000 0.299 169 G HA3 -0.304 3.656 3.960 0.001 0.000 0.299 169 G C 0.149 175.091 174.900 0.069 0.000 1.002 169 G CA 0.771 45.932 45.100 0.102 0.000 0.979 169 G HN 1.071 nan 8.290 nan 0.000 0.513 170 R N -0.308 120.248 120.500 0.094 0.000 2.441 170 R HA 0.446 4.786 4.340 0.001 0.000 0.284 170 R C 0.039 176.223 176.300 -0.193 0.000 1.070 170 R CA -0.462 55.571 56.100 -0.111 0.000 1.047 170 R CB 0.466 30.620 30.300 -0.242 0.000 1.016 170 R HN 0.042 nan 8.270 nan 0.000 0.477 171 K N 3.633 123.814 120.400 -0.365 0.000 2.123 171 K HA 0.404 4.725 4.320 0.001 0.000 0.259 171 K C -0.865 175.372 176.600 -0.605 0.000 0.960 171 K CA -0.360 55.784 56.287 -0.239 0.000 0.872 171 K CB 1.171 33.596 32.500 -0.124 0.000 1.079 171 K HN 0.395 nan 8.250 nan 0.000 0.440 172 F N -1.138 118.858 119.950 0.077 0.000 2.626 172 F HA 0.351 4.878 4.527 0.000 0.000 0.311 172 F C 1.015 176.912 175.800 0.161 0.000 1.088 172 F CA -0.995 57.048 58.000 0.073 0.000 0.949 172 F CB 1.676 40.705 39.000 0.048 0.000 1.322 172 F HN 0.560 nan 8.300 nan 0.000 0.461 173 A N 1.241 124.258 122.820 0.329 0.000 2.016 173 A HA 0.240 4.560 4.320 0.001 0.000 0.217 173 A C 0.674 178.475 177.584 0.361 0.000 1.162 173 A CA 0.974 53.171 52.037 0.266 0.000 0.662 173 A CB -0.128 18.950 19.000 0.130 0.000 0.812 173 A HN 0.722 nan 8.150 nan 0.000 0.450 174 R N -2.274 118.313 120.500 0.144 0.000 2.781 174 R HA 0.414 4.755 4.340 0.001 0.000 0.269 174 R C 0.614 176.481 176.300 -0.722 0.000 1.025 174 R CA 0.105 56.022 56.100 -0.306 0.000 0.914 174 R CB 1.132 31.320 30.300 -0.187 0.000 1.236 174 R HN 0.155 nan 8.270 nan 0.000 0.465 175 S N -0.028 115.010 115.700 -1.105 0.000 2.421 175 S HA -0.148 4.323 4.470 0.001 0.000 0.224 175 S C 1.371 175.682 174.600 -0.482 0.000 1.035 175 S CA 1.039 58.632 58.200 -1.012 0.000 0.953 175 S CB -0.264 62.429 63.200 -0.845 0.000 0.810 175 S HN 0.841 nan 8.310 nan 0.000 0.497 176 D N 2.536 122.711 120.400 -0.374 0.000 2.133 176 D HA -0.272 4.369 4.640 0.001 0.000 0.195 176 D C 1.480 177.614 176.300 -0.277 0.000 0.997 176 D CA 1.489 55.339 54.000 -0.250 0.000 0.840 176 D CB -0.491 40.204 40.800 -0.175 0.000 0.947 176 D HN 0.572 nan 8.370 nan 0.000 0.452 177 E N 0.452 120.459 120.200 -0.323 0.000 2.051 177 E HA -0.191 4.160 4.350 0.001 0.000 0.192 177 E C 2.494 178.597 176.600 -0.828 0.000 0.991 177 E CA 0.954 57.091 56.400 -0.439 0.000 0.799 177 E CB -0.196 29.355 29.700 -0.248 0.000 0.748 177 E HN 0.289 nan 8.360 nan 0.000 0.449 178 R N 1.689 121.749 120.500 -0.734 0.000 2.119 178 R HA -0.082 4.258 4.340 0.001 0.000 0.222 178 R C 2.004 178.117 176.300 -0.312 0.000 1.088 178 R CA 1.052 56.784 56.100 -0.614 0.000 0.984 178 R CB -0.009 30.207 30.300 -0.141 0.000 0.884 178 R HN -0.005 nan 8.270 nan 0.000 0.447 179 K N 0.650 120.895 120.400 -0.259 0.000 2.044 179 K HA -0.206 4.115 4.320 0.001 0.000 0.210 179 K C 2.355 178.850 176.600 -0.175 0.000 1.049 179 K CA 1.838 58.024 56.287 -0.169 0.000 0.927 179 K CB -0.131 32.281 32.500 -0.147 0.000 0.713 179 K HN 0.113 nan 8.250 nan 0.000 0.443 180 R N -0.328 120.050 120.500 -0.204 0.000 2.073 180 R HA -0.201 4.140 4.340 0.001 0.000 0.234 180 R C 2.436 178.634 176.300 -0.170 0.000 1.134 180 R CA 1.987 57.987 56.100 -0.166 0.000 0.952 180 R CB -0.399 29.810 30.300 -0.153 0.000 0.850 180 R HN 0.339 nan 8.270 nan 0.000 0.433 181 H N -0.099 118.764 119.070 -0.346 0.000 2.390 181 H HA -0.074 4.483 4.556 0.001 0.000 0.298 181 H C 1.471 176.671 175.328 -0.213 0.000 1.106 181 H CA 2.413 58.304 56.048 -0.263 0.000 1.297 181 H CB -0.330 29.208 29.762 -0.374 0.000 1.375 181 H HN 0.134 nan 8.280 nan 0.000 0.509 182 T N 0.234 114.522 114.554 -0.443 0.000 2.995 182 T HA -0.031 4.320 4.350 0.001 0.000 0.269 182 T C 1.695 176.175 174.700 -0.367 0.000 1.091 182 T CA 0.928 62.774 62.100 -0.424 0.000 1.128 182 T CB -0.026 68.787 68.868 -0.092 0.000 0.891 182 T HN 0.391 nan 8.240 nan 0.000 0.492 183 K N 1.195 121.424 120.400 -0.285 0.000 2.442 183 K HA 0.044 4.365 4.320 0.001 0.000 0.198 183 K C 1.832 178.305 176.600 -0.211 0.000 1.042 183 K CA 0.715 56.892 56.287 -0.182 0.000 0.958 183 K CB -0.249 32.176 32.500 -0.126 0.000 0.766 183 K HN 0.566 nan 8.250 nan 0.000 0.474 184 I N -2.433 117.912 120.570 -0.376 0.000 3.684 184 I HA -0.014 4.157 4.170 0.001 0.000 0.304 184 I C 1.385 177.341 176.117 -0.269 0.000 1.278 184 I CA 0.438 61.559 61.300 -0.299 0.000 1.272 184 I CB -0.093 37.764 38.000 -0.238 0.000 1.029 184 I HN 0.028 nan 8.210 nan 0.000 0.458 185 H N 1.694 120.705 119.070 -0.098 0.000 2.306 185 H HA 0.268 4.825 4.556 0.001 0.000 0.307 185 H C 1.437 176.742 175.328 -0.038 0.000 1.061 185 H CA 0.224 56.238 56.048 -0.057 0.000 1.359 185 H CB -0.569 29.154 29.762 -0.065 0.000 1.407 185 H HN 0.246 nan 8.280 nan 0.000 0.517 186 L N 0.000 121.268 121.223 0.075 0.000 2.949 186 L HA 0.000 4.341 4.340 0.001 0.000 0.249 186 L CA 0.000 54.858 54.840 0.030 0.000 0.813 186 L CB 0.000 42.060 42.059 0.002 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502