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_A DATA FIRST_RESID 102 DATA SEQUENCE ERPYACPVES CDRRFSRSDE LTRHIRIHTG QKPFQCRICM RNFSRSDHLT DATA SEQUENCE THIRTHTGEK PFACDICGRK FARSDERKRH TKIHLRQ 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 102 E HA 0.000 nan 4.350 nan 0.000 0.291 102 E C 0.000 176.581 176.600 -0.031 0.000 1.382 102 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 102 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 103 R N 0.845 121.334 120.500 -0.018 0.000 2.318 103 R HA -0.064 4.251 4.340 -0.042 0.000 0.352 103 R C -2.474 173.819 176.300 -0.011 0.000 1.046 103 R CA 0.264 56.364 56.100 0.000 0.000 0.745 103 R CB -0.783 29.502 30.300 -0.025 0.000 2.292 103 R HN 0.330 nan 8.270 nan 0.000 0.475 104 P HA -0.189 nan 4.420 nan 0.000 0.215 104 P C 0.032 177.191 177.300 -0.235 0.000 1.153 104 P CA 1.471 64.449 63.100 -0.202 0.000 0.853 104 P CB 0.065 31.538 31.700 -0.377 0.000 0.788 105 Y N 0.200 120.547 120.300 0.079 0.000 2.365 105 Y HA 0.490 5.015 4.550 -0.041 0.000 0.340 105 Y C 0.789 176.776 175.900 0.145 0.000 1.016 105 Y CA -0.865 57.305 58.100 0.117 0.000 1.196 105 Y CB 0.591 39.141 38.460 0.150 0.000 1.167 105 Y HN -0.048 nan 8.280 nan 0.000 0.509 106 A N 2.403 125.364 122.820 0.235 0.000 2.386 106 A HA 0.509 4.804 4.320 -0.042 0.000 0.311 106 A C -0.986 176.716 177.584 0.198 0.000 1.068 106 A CA -0.807 51.321 52.037 0.152 0.000 0.743 106 A CB 0.795 19.833 19.000 0.064 0.000 1.258 106 A HN 0.909 nan 8.150 nan 0.000 0.429 107 C N 3.753 123.175 119.300 0.203 0.000 2.632 107 C HA 0.522 4.957 4.460 -0.042 0.000 0.415 107 C C -1.389 173.689 174.990 0.148 0.000 1.332 107 C CA -1.049 58.114 59.018 0.242 0.000 1.874 107 C CB -0.096 27.852 27.740 0.347 0.000 2.596 107 C HN 0.641 nan 8.230 nan 0.000 0.590 108 P HA 0.137 nan 4.420 nan 0.000 0.256 108 P C -0.048 177.263 177.300 0.018 0.000 1.384 108 P CA 0.186 63.321 63.100 0.059 0.000 0.879 108 P CB -0.162 31.570 31.700 0.054 0.000 1.403 109 V N 0.394 120.305 119.914 -0.004 0.000 2.997 109 V HA 0.057 4.152 4.120 -0.042 0.000 0.311 109 V C 1.877 177.939 176.094 -0.055 0.000 1.066 109 V CA -0.401 61.837 62.300 -0.104 0.000 1.039 109 V CB 1.186 32.781 31.823 -0.379 0.000 1.081 109 V HN 0.057 nan 8.190 nan 0.000 0.467 110 E N 1.860 122.021 120.200 -0.065 0.000 2.002 110 E HA -0.207 4.118 4.350 -0.042 0.000 0.205 110 E C 1.587 178.187 176.600 -0.000 0.000 1.020 110 E CA 1.807 58.192 56.400 -0.026 0.000 0.856 110 E CB -0.378 29.306 29.700 -0.025 0.000 0.788 110 E HN 0.768 nan 8.360 nan 0.000 0.477 111 S N -0.055 115.652 115.700 0.012 0.000 2.685 111 S HA 0.135 4.580 4.470 -0.042 0.000 0.240 111 S C 0.160 174.808 174.600 0.080 0.000 0.967 111 S CA -0.708 57.517 58.200 0.042 0.000 1.009 111 S CB -0.413 62.813 63.200 0.044 0.000 0.776 111 S HN 0.355 nan 8.310 nan 0.000 0.467 112 C N 1.379 120.736 119.300 0.095 0.000 2.322 112 C HA 0.676 5.111 4.460 -0.042 0.000 0.324 112 C C -0.583 174.468 174.990 0.103 0.000 1.249 112 C CA -0.518 58.600 59.018 0.167 0.000 1.453 112 C CB 0.342 28.316 27.740 0.389 0.000 2.145 112 C HN 0.474 nan 8.230 nan 0.000 0.466 113 D N 2.699 123.133 120.400 0.057 0.000 2.623 113 D HA 0.246 4.861 4.640 -0.042 0.000 0.252 113 D C 0.128 176.402 176.300 -0.043 0.000 1.294 113 D CA 0.072 54.078 54.000 0.010 0.000 0.824 113 D CB 0.196 40.999 40.800 0.005 0.000 1.070 113 D HN 0.564 nan 8.370 nan 0.000 0.487 114 R N 0.833 121.294 120.500 -0.066 0.000 2.265 114 R HA 0.510 4.825 4.340 -0.042 0.000 0.319 114 R C -0.220 175.847 176.300 -0.387 0.000 1.006 114 R CA -0.285 55.669 56.100 -0.244 0.000 0.880 114 R CB 0.615 30.770 30.300 -0.241 0.000 1.077 114 R HN -0.049 nan 8.270 nan 0.000 0.454 115 R N 3.158 123.317 120.500 -0.570 0.000 2.919 115 R HA 0.554 4.868 4.340 -0.042 0.000 0.260 115 R C -1.047 174.705 176.300 -0.913 0.000 1.067 115 R CA -0.827 54.977 56.100 -0.493 0.000 1.003 115 R CB 1.496 31.666 30.300 -0.217 0.000 1.192 115 R HN 0.332 nan 8.270 nan 0.000 0.488 116 F N -1.079 118.902 119.950 0.051 0.000 2.608 116 F HA 0.228 4.730 4.527 -0.042 0.000 0.309 116 F C 0.932 176.825 175.800 0.155 0.000 1.103 116 F CA -0.757 57.287 58.000 0.072 0.000 0.954 116 F CB 2.319 41.350 39.000 0.051 0.000 1.267 116 F HN 0.456 nan 8.300 nan 0.000 0.444 117 S N 0.771 116.646 115.700 0.292 0.000 2.348 117 S HA -0.037 4.408 4.470 -0.042 0.000 0.221 117 S C 0.809 175.628 174.600 0.366 0.000 1.033 117 S CA 0.916 59.267 58.200 0.253 0.000 1.010 117 S CB -0.154 63.136 63.200 0.149 0.000 0.891 117 S HN 0.496 nan 8.310 nan 0.000 0.442 118 R N 1.072 121.690 120.500 0.197 0.000 2.573 118 R HA 0.399 4.714 4.340 -0.042 0.000 0.272 118 R C 1.459 177.468 176.300 -0.484 0.000 1.009 118 R CA 0.288 56.355 56.100 -0.056 0.000 1.059 118 R CB 0.673 30.939 30.300 -0.058 0.000 1.112 118 R HN 0.313 nan 8.270 nan 0.000 0.517 119 S N 0.025 115.163 115.700 -0.936 0.000 2.458 119 S HA -0.124 4.321 4.470 -0.042 0.000 0.223 119 S C 1.287 175.625 174.600 -0.437 0.000 1.019 119 S CA 0.813 58.411 58.200 -1.005 0.000 0.937 119 S CB -0.105 62.487 63.200 -1.013 0.000 0.788 119 S HN 0.767 nan 8.310 nan 0.000 0.511 120 D N 1.966 122.187 120.400 -0.298 0.000 2.182 120 D HA -0.214 4.401 4.640 -0.042 0.000 0.201 120 D C 1.547 177.709 176.300 -0.229 0.000 0.986 120 D CA 1.306 55.187 54.000 -0.197 0.000 0.847 120 D CB -0.582 40.142 40.800 -0.128 0.000 0.942 120 D HN 0.656 nan 8.370 nan 0.000 0.467 121 E N -0.082 119.948 120.200 -0.284 0.000 2.107 121 E HA -0.080 4.245 4.350 -0.042 0.000 0.191 121 E C 2.220 178.344 176.600 -0.793 0.000 0.982 121 E CA 0.359 56.506 56.400 -0.422 0.000 0.809 121 E CB -0.119 29.402 29.700 -0.298 0.000 0.756 121 E HN 0.202 nan 8.360 nan 0.000 0.459 122 L N 1.010 121.800 121.223 -0.722 0.000 2.093 122 L HA -0.114 4.201 4.340 -0.042 0.000 0.208 122 L C 2.130 178.862 176.870 -0.229 0.000 1.085 122 L CA 1.776 56.284 54.840 -0.554 0.000 0.755 122 L CB -0.550 41.416 42.059 -0.154 0.000 0.904 122 L HN -0.020 nan 8.230 nan 0.000 0.435 123 T N -0.238 114.199 114.554 -0.195 0.000 2.746 123 T HA -0.220 4.105 4.350 -0.042 0.000 0.267 123 T C 1.968 176.618 174.700 -0.083 0.000 1.039 123 T CA 1.722 63.762 62.100 -0.100 0.000 1.142 123 T CB -0.289 68.526 68.868 -0.089 0.000 0.866 123 T HN 0.405 nan 8.240 nan 0.000 0.444 124 R N 0.101 120.528 120.500 -0.122 0.000 2.075 124 R HA -0.159 4.155 4.340 -0.042 0.000 0.232 124 R C 2.402 178.668 176.300 -0.058 0.000 1.126 124 R CA 1.822 57.878 56.100 -0.073 0.000 0.963 124 R CB -0.399 29.855 30.300 -0.077 0.000 0.858 124 R HN 0.551 nan 8.270 nan 0.000 0.435 125 H N 0.245 119.186 119.070 -0.214 0.000 2.421 125 H HA -0.042 4.488 4.556 -0.042 0.000 0.298 125 H C 1.805 177.112 175.328 -0.034 0.000 1.087 125 H CA 2.007 57.981 56.048 -0.124 0.000 1.330 125 H CB -0.135 29.523 29.762 -0.174 0.000 1.388 125 H HN 0.263 nan 8.280 nan 0.000 0.526 126 I N 0.454 120.988 120.570 -0.060 0.000 2.454 126 I HA -0.249 3.896 4.170 -0.042 0.000 0.254 126 I C 2.135 178.198 176.117 -0.091 0.000 1.156 126 I CA 1.141 62.425 61.300 -0.027 0.000 1.433 126 I CB -0.244 37.803 38.000 0.078 0.000 1.082 126 I HN 0.315 nan 8.210 nan 0.000 0.432 127 R N 0.615 121.057 120.500 -0.095 0.000 2.293 127 R HA -0.150 4.165 4.340 -0.042 0.000 0.219 127 R C 2.202 178.440 176.300 -0.104 0.000 1.091 127 R CA 1.307 57.368 56.100 -0.065 0.000 1.004 127 R CB -0.581 29.703 30.300 -0.026 0.000 0.865 127 R HN 0.498 nan 8.270 nan 0.000 0.469 128 I N -2.127 118.298 120.570 -0.240 0.000 2.617 128 I HA -0.122 4.023 4.170 -0.042 0.000 0.256 128 I C 1.786 177.748 176.117 -0.257 0.000 1.167 128 I CA 1.508 62.646 61.300 -0.269 0.000 1.469 128 I CB -0.301 37.464 38.000 -0.391 0.000 1.098 128 I HN -0.025 nan 8.210 nan 0.000 0.436 129 H N 0.964 119.962 119.070 -0.120 0.000 2.343 129 H HA 0.038 4.570 4.556 -0.041 0.000 0.303 129 H C 1.971 177.273 175.328 -0.043 0.000 1.068 129 H CA 2.045 58.053 56.048 -0.067 0.000 1.359 129 H CB -0.662 29.063 29.762 -0.061 0.000 1.402 129 H HN 0.505 nan 8.280 nan 0.000 0.515 130 T N -1.063 113.534 114.554 0.071 0.000 3.317 130 T HA 0.144 4.469 4.350 -0.042 0.000 0.250 130 T C 1.649 176.350 174.700 0.001 0.000 1.106 130 T CA 0.657 62.774 62.100 0.029 0.000 0.986 130 T CB -0.832 68.045 68.868 0.015 0.000 1.010 130 T HN 0.521 nan 8.240 nan 0.000 0.560 131 G N 1.069 109.863 108.800 -0.009 0.000 2.291 131 G HA2 -0.362 3.573 3.960 -0.042 0.000 0.287 131 G HA3 -0.362 3.573 3.960 -0.042 0.000 0.287 131 G C -0.005 174.879 174.900 -0.027 0.000 0.998 131 G CA 0.926 46.014 45.100 -0.020 0.000 0.728 131 G HN 0.810 nan 8.290 nan 0.000 0.519 132 Q N -0.151 119.634 119.800 -0.026 0.000 2.394 132 Q HA 0.483 4.798 4.340 -0.042 0.000 0.248 132 Q C 0.017 176.001 176.000 -0.027 0.000 0.992 132 Q CA 0.197 55.978 55.803 -0.036 0.000 0.888 132 Q CB 0.235 28.950 28.738 -0.040 0.000 1.257 132 Q HN 0.358 nan 8.270 nan 0.000 0.462 133 K N 3.765 124.134 120.400 -0.050 0.000 2.987 133 K HA 0.205 4.500 4.320 -0.042 0.000 0.224 133 K C -2.393 174.148 176.600 -0.099 0.000 1.209 133 K CA -1.112 55.156 56.287 -0.032 0.000 0.971 133 K CB 1.558 34.025 32.500 -0.056 0.000 1.252 133 K HN 0.382 nan 8.250 nan 0.000 0.580 134 P HA 0.014 nan 4.420 nan 0.000 0.241 134 P C -0.427 176.542 177.300 -0.551 0.000 1.191 134 P CA 0.465 63.274 63.100 -0.485 0.000 0.771 134 P CB 0.161 31.350 31.700 -0.852 0.000 0.929 135 F N -0.040 119.957 119.950 0.078 0.000 2.443 135 F HA 0.526 5.027 4.527 -0.042 0.000 0.335 135 F C 0.661 176.556 175.800 0.158 0.000 1.104 135 F CA -0.702 57.365 58.000 0.112 0.000 1.013 135 F CB 1.461 40.541 39.000 0.134 0.000 1.136 135 F HN -0.297 nan 8.300 nan 0.000 0.470 136 Q N 1.821 121.770 119.800 0.248 0.000 2.375 136 Q HA 0.433 4.748 4.340 -0.042 0.000 0.271 136 Q C -1.262 174.878 176.000 0.234 0.000 1.074 136 Q CA -0.821 55.103 55.803 0.200 0.000 0.808 136 Q CB 2.349 31.136 28.738 0.082 0.000 1.327 136 Q HN 0.876 nan 8.270 nan 0.000 0.441 137 C N 3.852 123.321 119.300 0.281 0.000 2.566 137 C HA 0.329 4.764 4.460 -0.042 0.000 0.393 137 C C 1.081 176.161 174.990 0.151 0.000 1.309 137 C CA -0.371 58.815 59.018 0.281 0.000 1.801 137 C CB -0.316 27.707 27.740 0.472 0.000 2.493 137 C HN 0.852 nan 8.230 nan 0.000 0.575 138 R N 4.509 125.066 120.500 0.096 0.000 2.319 138 R HA 0.185 4.500 4.340 -0.042 0.000 0.204 138 R C 1.097 177.393 176.300 -0.006 0.000 0.954 138 R CA 0.594 56.719 56.100 0.041 0.000 1.066 138 R CB -0.314 30.006 30.300 0.033 0.000 0.991 138 R HN 0.799 nan 8.270 nan 0.000 0.486 139 I N -1.163 119.380 120.570 -0.046 0.000 3.366 139 I HA -0.091 4.054 4.170 -0.042 0.000 0.267 139 I C 1.656 177.710 176.117 -0.106 0.000 1.149 139 I CA 0.652 61.848 61.300 -0.173 0.000 1.436 139 I CB 0.113 37.808 38.000 -0.508 0.000 1.379 139 I HN 0.125 nan 8.210 nan 0.000 0.460 140 C N 0.605 119.913 119.300 0.012 0.000 2.906 140 C HA 0.277 4.712 4.460 -0.042 0.000 0.274 140 C C 1.775 176.819 174.990 0.091 0.000 1.257 140 C CA -0.521 58.573 59.018 0.128 0.000 1.695 140 C CB 0.154 28.108 27.740 0.358 0.000 1.958 140 C HN 0.587 nan 8.230 nan 0.000 0.619 141 M N -0.643 118.997 119.600 0.068 0.000 2.785 141 M HA -0.246 4.209 4.480 -0.042 0.000 0.151 141 M C 0.488 176.786 176.300 -0.003 0.000 0.687 141 M CA 1.425 56.748 55.300 0.037 0.000 0.550 141 M CB -2.669 29.939 32.600 0.013 0.000 2.023 141 M HN 0.819 nan 8.290 nan 0.000 0.337 142 R N 2.108 122.599 120.500 -0.015 0.000 2.697 142 R HA 0.161 4.476 4.340 -0.042 0.000 0.265 142 R C -0.084 176.006 176.300 -0.349 0.000 1.009 142 R CA 0.789 56.762 56.100 -0.212 0.000 1.099 142 R CB 0.469 30.609 30.300 -0.266 0.000 0.965 142 R HN 0.481 nan 8.270 nan 0.000 0.428 143 N N 1.389 119.755 118.700 -0.557 0.000 2.319 143 N HA 0.422 5.137 4.740 -0.042 0.000 0.305 143 N C -1.572 173.502 175.510 -0.726 0.000 1.103 143 N CA -0.494 52.321 53.050 -0.392 0.000 0.815 143 N CB 1.376 39.738 38.487 -0.208 0.000 1.288 143 N HN 0.261 nan 8.380 nan 0.000 0.493 144 F N -0.574 119.413 119.950 0.062 0.000 2.588 144 F HA 0.280 4.781 4.527 -0.043 0.000 0.314 144 F C 1.442 177.357 175.800 0.191 0.000 1.069 144 F CA -0.896 57.169 58.000 0.109 0.000 0.931 144 F CB 1.846 40.922 39.000 0.127 0.000 1.260 144 F HN 0.521 nan 8.300 nan 0.000 0.465 145 S N 0.702 116.606 115.700 0.340 0.000 2.507 145 S HA 0.111 4.556 4.470 -0.042 0.000 0.235 145 S C 0.489 175.329 174.600 0.400 0.000 0.988 145 S CA 0.592 58.962 58.200 0.284 0.000 0.944 145 S CB -0.218 63.089 63.200 0.179 0.000 0.762 145 S HN 0.628 nan 8.310 nan 0.000 0.526 146 R N 0.016 120.744 120.500 0.379 0.000 2.626 146 R HA 0.311 4.626 4.340 -0.042 0.000 0.274 146 R C 0.668 176.722 176.300 -0.410 0.000 1.031 146 R CA 0.262 56.333 56.100 -0.048 0.000 0.898 146 R CB 1.607 31.796 30.300 -0.184 0.000 1.222 146 R HN 0.287 nan 8.270 nan 0.000 0.455 147 S N 0.298 115.315 115.700 -1.140 0.000 2.402 147 S HA -0.173 4.272 4.470 -0.042 0.000 0.229 147 S C 1.164 175.518 174.600 -0.409 0.000 1.021 147 S CA 1.653 59.302 58.200 -0.917 0.000 0.974 147 S CB -0.158 62.481 63.200 -0.935 0.000 0.800 147 S HN 0.735 nan 8.310 nan 0.000 0.484 148 D N 0.889 121.064 120.400 -0.375 0.000 2.194 148 D HA -0.132 4.482 4.640 -0.042 0.000 0.204 148 D C 1.546 177.776 176.300 -0.117 0.000 0.964 148 D CA 1.103 54.966 54.000 -0.228 0.000 0.846 148 D CB -0.902 39.757 40.800 -0.236 0.000 0.962 148 D HN 0.444 nan 8.370 nan 0.000 0.490 149 H N 0.050 119.024 119.070 -0.160 0.000 2.462 149 H HA 0.080 4.611 4.556 -0.042 0.000 0.292 149 H C 2.092 177.209 175.328 -0.351 0.000 1.049 149 H CA 0.512 56.452 56.048 -0.180 0.000 1.334 149 H CB -0.116 29.583 29.762 -0.105 0.000 1.404 149 H HN 0.209 nan 8.280 nan 0.000 0.544 150 L N 0.203 121.285 121.223 -0.235 0.000 2.095 150 L HA -0.032 4.283 4.340 -0.042 0.000 0.204 150 L C 2.055 178.845 176.870 -0.133 0.000 1.080 150 L CA 1.574 56.192 54.840 -0.369 0.000 0.759 150 L CB -0.756 41.250 42.059 -0.089 0.000 0.914 150 L HN -0.023 nan 8.230 nan 0.000 0.439 151 T N -0.348 114.159 114.554 -0.080 0.000 2.720 151 T HA -0.182 4.143 4.350 -0.042 0.000 0.268 151 T C 1.725 176.422 174.700 -0.005 0.000 1.037 151 T CA 2.103 64.189 62.100 -0.023 0.000 1.144 151 T CB -0.681 68.171 68.868 -0.026 0.000 0.864 151 T HN 0.715 nan 8.240 nan 0.000 0.444 152 T N -0.242 114.308 114.554 -0.007 0.000 2.904 152 T HA -0.104 4.221 4.350 -0.042 0.000 0.267 152 T C 1.758 176.437 174.700 -0.035 0.000 1.059 152 T CA 1.441 63.547 62.100 0.009 0.000 1.137 152 T CB -0.586 68.301 68.868 0.033 0.000 0.879 152 T HN 0.568 nan 8.240 nan 0.000 0.467 153 H N 1.634 120.602 119.070 -0.170 0.000 2.352 153 H HA 0.057 4.600 4.556 -0.023 0.000 0.299 153 H C 1.918 177.206 175.328 -0.066 0.000 1.097 153 H CA 1.631 57.566 56.048 -0.188 0.000 1.311 153 H CB -0.704 28.791 29.762 -0.444 0.000 1.377 153 H HN 0.374 nan 8.280 nan 0.000 0.504 154 I N 0.357 120.924 120.570 -0.005 0.000 2.264 154 I HA -0.297 3.848 4.170 -0.042 0.000 0.248 154 I C 2.523 178.634 176.117 -0.009 0.000 1.111 154 I CA 1.349 62.696 61.300 0.077 0.000 1.382 154 I CB -0.326 37.751 38.000 0.130 0.000 1.060 154 I HN 0.297 nan 8.210 nan 0.000 0.418 155 R N 0.313 120.784 120.500 -0.049 0.000 2.154 155 R HA -0.217 4.098 4.340 -0.042 0.000 0.248 155 R C 2.278 178.512 176.300 -0.110 0.000 1.155 155 R CA 2.088 58.157 56.100 -0.052 0.000 0.979 155 R CB -0.908 29.380 30.300 -0.019 0.000 0.869 155 R HN 0.559 nan 8.270 nan 0.000 0.452 156 T N -2.186 112.216 114.554 -0.252 0.000 3.072 156 T HA -0.088 4.237 4.350 -0.042 0.000 0.266 156 T C 1.433 175.956 174.700 -0.295 0.000 1.127 156 T CA 0.925 62.848 62.100 -0.294 0.000 1.107 156 T CB -0.165 68.450 68.868 -0.422 0.000 0.910 156 T HN 0.362 nan 8.240 nan 0.000 0.513 157 H N 1.357 120.341 119.070 -0.144 0.000 2.451 157 H HA 0.125 4.659 4.556 -0.036 0.000 0.294 157 H C 2.571 177.868 175.328 -0.052 0.000 1.028 157 H CA 1.773 57.772 56.048 -0.081 0.000 1.349 157 H CB -0.121 29.605 29.762 -0.059 0.000 1.444 157 H HN 0.626 nan 8.280 nan 0.000 0.538 158 T N -2.310 112.292 114.554 0.080 0.000 3.107 158 T HA 0.204 4.529 4.350 -0.042 0.000 0.249 158 T C 1.750 176.452 174.700 0.003 0.000 1.096 158 T CA 0.576 62.699 62.100 0.037 0.000 1.012 158 T CB -0.072 68.809 68.868 0.021 0.000 0.977 158 T HN 0.464 nan 8.240 nan 0.000 0.527 159 G N 1.627 110.419 108.800 -0.014 0.000 2.200 159 G HA2 -0.330 3.605 3.960 -0.042 0.000 0.267 159 G HA3 -0.330 3.605 3.960 -0.042 0.000 0.267 159 G C -0.125 174.755 174.900 -0.033 0.000 0.993 159 G CA 0.519 45.601 45.100 -0.031 0.000 0.701 159 G HN 0.798 nan 8.290 nan 0.000 0.524 160 E N 0.445 120.630 120.200 -0.026 0.000 2.415 160 E HA 0.307 4.632 4.350 -0.042 0.000 0.263 160 E C 0.156 176.738 176.600 -0.029 0.000 0.995 160 E CA 0.218 56.598 56.400 -0.034 0.000 0.915 160 E CB 0.154 29.835 29.700 -0.030 0.000 0.951 160 E HN 0.322 nan 8.360 nan 0.000 0.449 161 K N 5.511 125.882 120.400 -0.047 0.000 2.814 161 K HA 0.209 4.504 4.320 -0.042 0.000 0.205 161 K C -2.251 174.305 176.600 -0.073 0.000 1.093 161 K CA -1.437 54.834 56.287 -0.027 0.000 1.035 161 K CB 1.663 34.131 32.500 -0.054 0.000 1.220 161 K HN 0.310 nan 8.250 nan 0.000 0.576 162 P HA -0.030 nan 4.420 nan 0.000 0.233 162 P C -0.489 176.517 177.300 -0.489 0.000 1.167 162 P CA 0.598 63.449 63.100 -0.414 0.000 0.770 162 P CB 0.169 31.384 31.700 -0.808 0.000 0.837 163 F N 0.388 120.375 119.950 0.061 0.000 2.388 163 F HA 0.581 5.078 4.527 -0.051 0.000 0.358 163 F C 0.528 176.415 175.800 0.145 0.000 1.122 163 F CA -1.289 56.769 58.000 0.097 0.000 1.056 163 F CB 0.985 40.051 39.000 0.109 0.000 1.155 163 F HN -0.237 nan 8.300 nan 0.000 0.461 164 A N 2.437 125.400 122.820 0.239 0.000 2.303 164 A HA 0.450 4.745 4.320 -0.042 0.000 0.320 164 A C -0.430 177.282 177.584 0.214 0.000 1.192 164 A CA -0.793 51.356 52.037 0.187 0.000 0.821 164 A CB 0.600 19.648 19.000 0.080 0.000 1.188 164 A HN 0.963 nan 8.150 nan 0.000 0.492 165 C N 3.443 122.903 119.300 0.267 0.000 2.419 165 C HA 0.044 4.479 4.460 -0.042 0.000 0.398 165 C C 1.441 176.532 174.990 0.170 0.000 1.498 165 C CA 0.692 59.875 59.018 0.275 0.000 1.494 165 C CB -1.551 26.428 27.740 0.399 0.000 2.485 165 C HN 0.973 nan 8.230 nan 0.000 0.608 166 D N 4.058 124.532 120.400 0.124 0.000 2.144 166 D HA -0.157 4.458 4.640 -0.042 0.000 0.200 166 D C 1.533 177.847 176.300 0.022 0.000 0.978 166 D CA 1.285 55.324 54.000 0.066 0.000 0.833 166 D CB -0.215 40.612 40.800 0.046 0.000 0.961 166 D HN 0.702 nan 8.370 nan 0.000 0.470 167 I N 0.581 121.143 120.570 -0.015 0.000 2.142 167 I HA -0.254 3.891 4.170 -0.042 0.000 0.240 167 I C 2.104 178.145 176.117 -0.126 0.000 1.078 167 I CA 1.424 62.626 61.300 -0.165 0.000 1.343 167 I CB -0.316 37.403 38.000 -0.470 0.000 1.046 167 I HN 0.407 nan 8.210 nan 0.000 0.405 168 C N -1.169 118.143 119.300 0.021 0.000 3.392 168 C HA 0.673 5.108 4.460 -0.042 0.000 0.301 168 C C 1.804 176.863 174.990 0.115 0.000 1.354 168 C CA -0.142 58.936 59.018 0.099 0.000 1.732 168 C CB -0.008 27.896 27.740 0.273 0.000 2.269 168 C HN 0.732 nan 8.230 nan 0.000 0.673 169 G N 1.722 110.590 108.800 0.113 0.000 2.253 169 G HA2 -0.312 3.623 3.960 -0.042 0.000 0.251 169 G HA3 -0.312 3.623 3.960 -0.042 0.000 0.251 169 G C 0.285 175.215 174.900 0.050 0.000 0.998 169 G CA 0.460 45.603 45.100 0.072 0.000 0.621 169 G HN 0.989 nan 8.290 nan 0.000 0.524 170 R N 1.448 121.989 120.500 0.068 0.000 2.570 170 R HA 0.487 4.801 4.340 -0.042 0.000 0.277 170 R C 0.123 176.306 176.300 -0.195 0.000 1.039 170 R CA 0.372 56.411 56.100 -0.102 0.000 1.065 170 R CB 0.292 30.503 30.300 -0.148 0.000 0.964 170 R HN 0.309 nan 8.270 nan 0.000 0.428 171 K N 3.855 124.037 120.400 -0.364 0.000 2.183 171 K HA 0.315 4.610 4.320 -0.042 0.000 0.274 171 K C -1.015 175.255 176.600 -0.550 0.000 1.009 171 K CA -0.334 55.800 56.287 -0.255 0.000 0.888 171 K CB 1.012 33.418 32.500 -0.156 0.000 1.078 171 K HN 0.371 nan 8.250 nan 0.000 0.459 172 F N -0.163 119.812 119.950 0.042 0.000 2.579 172 F HA 0.335 4.848 4.527 -0.022 0.000 0.324 172 F C 1.131 177.028 175.800 0.162 0.000 1.058 172 F CA -0.870 57.165 58.000 0.059 0.000 0.944 172 F CB 1.601 40.620 39.000 0.033 0.000 1.245 172 F HN 0.577 nan 8.300 nan 0.000 0.477 173 A N 1.580 124.570 122.820 0.283 0.000 1.933 173 A HA 0.067 4.362 4.320 -0.042 0.000 0.218 173 A C 0.892 178.700 177.584 0.374 0.000 1.175 173 A CA 1.288 53.457 52.037 0.220 0.000 0.628 173 A CB -0.177 18.887 19.000 0.107 0.000 0.814 173 A HN 0.735 nan 8.150 nan 0.000 0.444 174 R N -1.982 118.701 120.500 0.305 0.000 2.808 174 R HA 0.364 4.679 4.340 -0.042 0.000 0.272 174 R C 1.089 177.100 176.300 -0.480 0.000 0.995 174 R CA 0.284 56.395 56.100 0.019 0.000 0.917 174 R CB 1.575 31.852 30.300 -0.038 0.000 1.217 174 R HN 0.285 nan 8.270 nan 0.000 0.471 175 S N -0.395 114.602 115.700 -1.170 0.000 2.436 175 S HA -0.149 4.296 4.470 -0.042 0.000 0.228 175 S C 1.219 175.553 174.600 -0.443 0.000 1.014 175 S CA 1.256 58.837 58.200 -1.032 0.000 0.950 175 S CB -0.128 62.435 63.200 -1.061 0.000 0.784 175 S HN 0.822 nan 8.310 nan 0.000 0.504 176 D N 1.502 121.705 120.400 -0.329 0.000 2.312 176 D HA -0.135 4.480 4.640 -0.042 0.000 0.211 176 D C 1.393 177.563 176.300 -0.217 0.000 0.964 176 D CA 0.754 54.625 54.000 -0.215 0.000 0.877 176 D CB -0.242 40.468 40.800 -0.149 0.000 0.924 176 D HN 0.604 nan 8.370 nan 0.000 0.515 177 E N 0.522 120.575 120.200 -0.244 0.000 2.076 177 E HA -0.072 4.253 4.350 -0.042 0.000 0.190 177 E C 2.339 178.521 176.600 -0.696 0.000 0.979 177 E CA 0.175 56.399 56.400 -0.293 0.000 0.807 177 E CB 0.049 29.696 29.700 -0.088 0.000 0.761 177 E HN 0.190 nan 8.360 nan 0.000 0.454 178 R N 1.792 121.903 120.500 -0.649 0.000 2.075 178 R HA -0.141 4.174 4.340 -0.042 0.000 0.232 178 R C 2.254 178.349 176.300 -0.342 0.000 1.126 178 R CA 1.549 57.231 56.100 -0.697 0.000 0.963 178 R CB -0.003 30.186 30.300 -0.185 0.000 0.858 178 R HN -0.068 nan 8.270 nan 0.000 0.435 179 K N 0.540 120.799 120.400 -0.235 0.000 2.032 179 K HA -0.215 4.080 4.320 -0.042 0.000 0.209 179 K C 2.331 178.852 176.600 -0.131 0.000 1.048 179 K CA 1.751 57.955 56.287 -0.138 0.000 0.927 179 K CB -0.186 32.241 32.500 -0.121 0.000 0.712 179 K HN 0.101 nan 8.250 nan 0.000 0.441 180 R N -0.296 120.107 120.500 -0.163 0.000 2.081 180 R HA -0.226 4.089 4.340 -0.042 0.000 0.235 180 R C 2.342 178.572 176.300 -0.116 0.000 1.131 180 R CA 2.114 58.139 56.100 -0.124 0.000 0.960 180 R CB -0.435 29.799 30.300 -0.111 0.000 0.856 180 R HN 0.445 nan 8.270 nan 0.000 0.436 181 H N -0.286 118.606 119.070 -0.297 0.000 2.352 181 H HA -0.053 4.483 4.556 -0.034 0.000 0.299 181 H C 1.576 176.794 175.328 -0.184 0.000 1.097 181 H CA 2.394 58.285 56.048 -0.262 0.000 1.311 181 H CB -0.279 29.211 29.762 -0.453 0.000 1.377 181 H HN 0.106 nan 8.280 nan 0.000 0.504 182 T N 0.487 114.983 114.554 -0.097 0.000 2.946 182 T HA -0.107 4.217 4.350 -0.042 0.000 0.271 182 T C 1.596 176.234 174.700 -0.102 0.000 1.104 182 T CA 1.402 63.489 62.100 -0.022 0.000 1.114 182 T CB -0.116 68.799 68.868 0.078 0.000 0.867 182 T HN 0.452 nan 8.240 nan 0.000 0.513 183 K N 0.742 121.050 120.400 -0.153 0.000 2.366 183 K HA 0.117 4.412 4.320 -0.042 0.000 0.198 183 K C 2.108 178.615 176.600 -0.153 0.000 1.044 183 K CA 0.700 56.922 56.287 -0.109 0.000 0.973 183 K CB -0.130 32.320 32.500 -0.085 0.000 0.767 183 K HN 0.549 nan 8.250 nan 0.000 0.475 184 I N -2.143 118.244 120.570 -0.305 0.000 3.059 184 I HA -0.068 4.077 4.170 -0.042 0.000 0.270 184 I C 1.493 177.426 176.117 -0.306 0.000 1.238 184 I CA 0.879 61.989 61.300 -0.317 0.000 1.478 184 I CB -0.197 37.564 38.000 -0.398 0.000 1.097 184 I HN 0.054 nan 8.210 nan 0.000 0.455 185 H N 1.342 120.327 119.070 -0.142 0.000 2.521 185 H HA 0.139 4.669 4.556 -0.043 0.000 0.286 185 H C 1.313 176.609 175.328 -0.053 0.000 1.034 185 H CA 1.073 57.071 56.048 -0.082 0.000 1.278 185 H CB 0.173 29.894 29.762 -0.068 0.000 1.386 185 H HN 0.407 nan 8.280 nan 0.000 0.567 186 L N 0.341 121.593 121.223 0.048 0.000 2.791 186 L HA 0.126 4.441 4.340 -0.042 0.000 0.239 186 L C 1.446 178.318 176.870 0.005 0.000 1.203 186 L CA 0.086 54.943 54.840 0.029 0.000 1.002 186 L CB 0.343 42.410 42.059 0.014 0.000 1.295 186 L HN -0.098 nan 8.230 nan 0.000 0.504 187 R N -0.875 119.623 120.500 -0.003 0.000 2.076 187 R HA 0.543 4.858 4.340 -0.042 0.000 0.125 187 R C -0.483 175.811 176.300 -0.010 0.000 1.907 187 R CA -0.221 55.868 56.100 -0.018 0.000 1.623 187 R CB 0.424 30.699 30.300 -0.043 0.000 1.357 187 R HN 0.000 nan 8.270 nan 0.000 0.476 188 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 188 Q HA 0.000 4.315 4.340 -0.042 0.000 0.214 188 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 188 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 188 Q HN 0.000 nan 8.270 nan 0.000 0.481