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 2uuz_1_B DATA FIRST_RESID 53 DATA SEQUENCE QSWARHYQQL AREEKEAELA DDMEKGIPQH LFESLCIDHL QRHGASKKSI DATA SEQUENCE TRAFDDDVEF QERMAEHIRY MVETIAHHQV DIDSEV 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 53 Q HA 0.000 nan 4.340 nan 0.000 0.214 53 Q C 0.000 176.076 176.000 0.126 0.000 1.003 53 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 53 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 54 S N 1.673 117.449 115.700 0.127 0.000 2.617 54 S HA 0.318 4.787 4.470 -0.002 0.000 0.269 54 S C 0.573 175.389 174.600 0.360 0.000 1.292 54 S CA -0.416 57.875 58.200 0.150 0.000 1.010 54 S CB 0.390 63.631 63.200 0.069 0.000 0.944 54 S HN 0.724 nan 8.310 nan 0.000 0.536 55 W N 1.082 122.433 121.300 0.085 0.000 2.388 55 W HA 0.077 4.736 4.660 -0.002 0.000 0.294 55 W C 2.738 179.338 176.519 0.135 0.000 1.212 55 W CA 0.421 57.842 57.345 0.127 0.000 1.271 55 W CB -1.703 27.804 29.460 0.077 0.000 1.126 55 W HN 0.929 nan 8.180 nan 0.000 0.535 56 A N 0.471 123.480 122.820 0.314 0.000 1.883 56 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 56 A C 2.181 179.901 177.584 0.227 0.000 1.186 56 A CA 2.199 54.363 52.037 0.211 0.000 0.624 56 A CB -0.871 18.202 19.000 0.122 0.000 0.822 56 A HN 0.273 nan 8.150 nan 0.000 0.444 57 R N -1.468 119.155 120.500 0.206 0.000 2.092 57 R HA -0.150 4.189 4.340 -0.002 0.000 0.231 57 R C 2.198 178.635 176.300 0.229 0.000 1.119 57 R CA 1.586 57.793 56.100 0.179 0.000 0.970 57 R CB -0.525 29.856 30.300 0.135 0.000 0.864 57 R HN 0.847 nan 8.270 nan 0.000 0.440 58 H N -1.168 117.993 119.070 0.151 0.000 2.290 58 H HA -0.244 4.311 4.556 -0.002 0.000 0.298 58 H C 1.874 177.270 175.328 0.114 0.000 1.087 58 H CA 1.948 58.065 56.048 0.115 0.000 1.291 58 H CB -0.201 29.629 29.762 0.113 0.000 1.369 58 H HN 0.331 nan 8.280 nan 0.000 0.492 59 Y N 1.488 121.776 120.300 -0.021 0.000 2.181 59 Y HA -0.270 4.279 4.550 -0.002 0.000 0.288 59 Y C 2.927 178.801 175.900 -0.044 0.000 1.146 59 Y CA 2.029 60.059 58.100 -0.118 0.000 1.164 59 Y CB -0.440 37.987 38.460 -0.054 0.000 0.982 59 Y HN 0.329 nan 8.280 nan 0.000 0.515 60 Q N 0.169 120.071 119.800 0.170 0.000 2.045 60 Q HA -0.349 3.990 4.340 -0.002 0.000 0.206 60 Q C 2.490 178.457 176.000 -0.054 0.000 0.991 60 Q CA 2.349 58.195 55.803 0.072 0.000 0.851 60 Q CB -0.349 28.463 28.738 0.123 0.000 0.911 60 Q HN 0.739 nan 8.270 nan 0.000 0.418 61 Q N -0.315 119.482 119.800 -0.006 0.000 2.030 61 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 61 Q C 2.092 178.038 176.000 -0.089 0.000 0.986 61 Q CA 1.593 57.389 55.803 -0.012 0.000 0.843 61 Q CB -0.140 28.634 28.738 0.060 0.000 0.904 61 Q HN 0.392 nan 8.270 nan 0.000 0.420 62 L N 0.887 122.013 121.223 -0.160 0.000 2.013 62 L HA -0.195 4.143 4.340 -0.002 0.000 0.212 62 L C 2.560 179.252 176.870 -0.296 0.000 1.073 62 L CA 2.241 56.941 54.840 -0.235 0.000 0.753 62 L CB -1.369 40.483 42.059 -0.345 0.000 0.890 62 L HN 0.385 nan 8.230 nan 0.000 0.432 63 A N -0.926 121.602 122.820 -0.486 0.000 1.908 63 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 63 A C 2.511 179.966 177.584 -0.215 0.000 1.181 63 A CA 1.761 53.528 52.037 -0.450 0.000 0.627 63 A CB -0.596 18.019 19.000 -0.642 0.000 0.818 63 A HN 0.365 nan 8.150 nan 0.000 0.445 64 R N 0.210 120.615 120.500 -0.158 0.000 2.105 64 R HA -0.177 4.162 4.340 -0.002 0.000 0.239 64 R C 1.793 178.054 176.300 -0.066 0.000 1.135 64 R CA 2.072 58.122 56.100 -0.083 0.000 0.967 64 R CB -0.420 29.849 30.300 -0.052 0.000 0.861 64 R HN 0.719 nan 8.270 nan 0.000 0.442 65 E N 0.010 120.165 120.200 -0.074 0.000 2.106 65 E HA -0.187 4.161 4.350 -0.002 0.000 0.192 65 E C 1.920 178.486 176.600 -0.057 0.000 0.984 65 E CA 1.191 57.560 56.400 -0.051 0.000 0.806 65 E CB -0.026 29.645 29.700 -0.049 0.000 0.750 65 E HN 0.474 nan 8.360 nan 0.000 0.458 66 E N 1.247 121.397 120.200 -0.083 0.000 2.072 66 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 66 E C 1.713 178.280 176.600 -0.054 0.000 0.985 66 E CA 0.972 57.329 56.400 -0.071 0.000 0.801 66 E CB 0.177 29.823 29.700 -0.091 0.000 0.750 66 E HN 0.089 nan 8.360 nan 0.000 0.452 67 K N 0.617 120.982 120.400 -0.059 0.000 2.032 67 K HA -0.219 4.099 4.320 -0.002 0.000 0.209 67 K C 2.277 178.857 176.600 -0.032 0.000 1.048 67 K CA 1.654 57.916 56.287 -0.041 0.000 0.927 67 K CB -0.216 32.260 32.500 -0.041 0.000 0.712 67 K HN 0.197 nan 8.250 nan 0.000 0.441 68 E N 0.930 121.111 120.200 -0.031 0.000 2.085 68 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 68 E C 1.912 178.499 176.600 -0.023 0.000 0.994 68 E CA 1.208 57.596 56.400 -0.021 0.000 0.801 68 E CB -0.052 29.646 29.700 -0.004 0.000 0.743 68 E HN 0.344 nan 8.360 nan 0.000 0.453 69 A N 0.595 123.399 122.820 -0.027 0.000 2.014 69 A HA -0.130 4.188 4.320 -0.002 0.000 0.218 69 A C 1.834 179.403 177.584 -0.025 0.000 1.163 69 A CA 1.235 53.256 52.037 -0.028 0.000 0.652 69 A CB -0.267 18.715 19.000 -0.030 0.000 0.808 69 A HN 0.313 nan 8.150 nan 0.000 0.449 70 E N -0.926 119.259 120.200 -0.024 0.000 2.230 70 E HA -0.051 4.298 4.350 -0.002 0.000 0.192 70 E C 1.805 178.394 176.600 -0.017 0.000 0.987 70 E CA 0.563 56.952 56.400 -0.020 0.000 0.841 70 E CB -0.069 29.619 29.700 -0.019 0.000 0.783 70 E HN 0.505 nan 8.360 nan 0.000 0.481 71 L N 1.036 122.247 121.223 -0.020 0.000 2.044 71 L HA -0.018 4.320 4.340 -0.002 0.000 0.205 71 L C 2.210 179.068 176.870 -0.020 0.000 1.075 71 L CA 1.879 56.708 54.840 -0.018 0.000 0.747 71 L CB -0.601 41.446 42.059 -0.019 0.000 0.903 71 L HN -0.008 nan 8.230 nan 0.000 0.435 72 A N -0.737 122.068 122.820 -0.025 0.000 1.933 72 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 72 A C 1.993 179.563 177.584 -0.024 0.000 1.175 72 A CA 1.893 53.911 52.037 -0.032 0.000 0.628 72 A CB -0.845 18.131 19.000 -0.041 0.000 0.814 72 A HN 0.545 nan 8.150 nan 0.000 0.444 73 D N 0.166 120.555 120.400 -0.019 0.000 2.117 73 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 73 D C 1.310 177.605 176.300 -0.007 0.000 0.987 73 D CA 1.400 55.392 54.000 -0.012 0.000 0.829 73 D CB -0.381 40.412 40.800 -0.011 0.000 0.961 73 D HN 0.370 nan 8.370 nan 0.000 0.460 74 D N -0.090 120.305 120.400 -0.008 0.000 2.117 74 D HA -0.070 4.569 4.640 -0.002 0.000 0.198 74 D C 2.175 178.473 176.300 -0.004 0.000 0.982 74 D CA 0.621 54.618 54.000 -0.005 0.000 0.828 74 D CB -0.188 40.608 40.800 -0.006 0.000 0.967 74 D HN 0.248 nan 8.370 nan 0.000 0.464 75 M N 0.119 119.714 119.600 -0.008 0.000 2.229 75 M HA -0.097 4.382 4.480 -0.002 0.000 0.264 75 M C 2.079 178.380 176.300 0.002 0.000 1.063 75 M CA 0.891 56.187 55.300 -0.006 0.000 1.114 75 M CB -0.109 32.483 32.600 -0.015 0.000 1.387 75 M HN -0.012 nan 8.290 nan 0.000 0.420 76 E N 0.938 121.138 120.200 0.000 0.000 2.153 76 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 76 E C 1.569 178.183 176.600 0.022 0.000 0.988 76 E CA 1.074 57.480 56.400 0.011 0.000 0.811 76 E CB 0.183 29.884 29.700 0.002 0.000 0.746 76 E HN 0.441 nan 8.360 nan 0.000 0.466 77 K N -0.883 119.527 120.400 0.015 0.000 2.432 77 K HA 0.005 4.324 4.320 -0.002 0.000 0.196 77 K C 1.726 178.334 176.600 0.014 0.000 1.038 77 K CA 0.636 56.934 56.287 0.019 0.000 0.986 77 K CB 0.324 32.833 32.500 0.016 0.000 0.782 77 K HN 0.091 nan 8.250 nan 0.000 0.485 78 G N 0.713 109.518 108.800 0.009 0.000 2.985 78 G HA2 0.049 4.007 3.960 -0.002 0.000 0.209 78 G HA3 0.049 4.007 3.960 -0.002 0.000 0.209 78 G C 0.593 175.484 174.900 -0.014 0.000 1.165 78 G CA 0.058 45.156 45.100 -0.003 0.000 0.776 78 G HN 0.122 nan 8.290 nan 0.000 0.541 79 I N 2.066 122.646 120.570 0.016 0.000 2.871 79 I HA 0.221 4.389 4.170 -0.002 0.000 0.284 79 I C -2.366 173.825 176.117 0.124 0.000 1.390 79 I CA -1.700 59.628 61.300 0.046 0.000 0.958 79 I CB 2.106 40.197 38.000 0.152 0.000 1.618 79 I HN -0.109 nan 8.210 nan 0.000 0.595 80 P HA 0.120 nan 4.420 nan 0.000 0.272 80 P C 0.199 177.537 177.300 0.062 0.000 1.223 80 P CA -0.093 62.998 63.100 -0.016 0.000 0.784 80 P CB 1.055 32.666 31.700 -0.148 0.000 0.923 81 Q N 0.802 120.725 119.800 0.206 0.000 2.181 81 Q HA -0.236 4.103 4.340 -0.002 0.000 0.205 81 Q C 1.907 178.071 176.000 0.274 0.000 0.980 81 Q CA 2.005 58.045 55.803 0.394 0.000 0.862 81 Q CB -0.727 28.245 28.738 0.390 0.000 0.905 81 Q HN 0.721 nan 8.270 nan 0.000 0.429 82 H N -0.660 118.494 119.070 0.140 0.000 2.518 82 H HA -0.046 4.509 4.556 -0.002 0.000 0.289 82 H C 1.597 176.887 175.328 -0.064 0.000 1.051 82 H CA 0.969 57.010 56.048 -0.011 0.000 1.280 82 H CB -0.415 29.346 29.762 -0.002 0.000 1.380 82 H HN 0.171 nan 8.280 nan 0.000 0.566 83 L N -1.089 119.992 121.223 -0.236 0.000 2.179 83 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 83 L C 1.576 178.295 176.870 -0.251 0.000 1.096 83 L CA 0.704 55.396 54.840 -0.247 0.000 0.779 83 L CB -0.307 41.494 42.059 -0.431 0.000 0.922 83 L HN 0.228 nan 8.230 nan 0.000 0.443 84 F N 0.177 120.103 119.950 -0.041 0.000 2.259 84 F HA -0.144 4.382 4.527 -0.003 0.000 0.298 84 F C 2.598 178.334 175.800 -0.106 0.000 1.088 84 F CA 1.173 59.206 58.000 0.056 0.000 1.358 84 F CB -0.240 38.919 39.000 0.266 0.000 1.040 84 F HN 0.095 nan 8.300 nan 0.000 0.505 85 E N 0.192 120.134 120.200 -0.430 0.000 2.031 85 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 85 E C 2.297 178.741 176.600 -0.259 0.000 0.994 85 E CA 1.621 57.471 56.400 -0.917 0.000 0.800 85 E CB -0.147 28.885 29.700 -1.113 0.000 0.752 85 E HN 0.209 nan 8.360 nan 0.000 0.447 86 S N 0.727 116.347 115.700 -0.134 0.000 2.365 86 S HA -0.210 4.259 4.470 -0.002 0.000 0.225 86 S C 1.843 176.460 174.600 0.030 0.000 1.039 86 S CA 1.231 59.411 58.200 -0.033 0.000 1.033 86 S CB -0.439 62.760 63.200 -0.003 0.000 0.887 86 S HN 0.262 nan 8.310 nan 0.000 0.447 87 L N 1.321 122.564 121.223 0.033 0.000 2.013 87 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 87 L C 2.416 179.409 176.870 0.205 0.000 1.073 87 L CA 1.698 56.604 54.840 0.110 0.000 0.753 87 L CB -1.016 41.062 42.059 0.032 0.000 0.890 87 L HN 0.376 nan 8.230 nan 0.000 0.432 88 C N -0.722 118.679 119.300 0.167 0.000 2.429 88 C HA -0.146 4.313 4.460 -0.002 0.000 0.277 88 C C 2.733 177.820 174.990 0.162 0.000 1.262 88 C CA 0.818 59.957 59.018 0.203 0.000 1.733 88 C CB -0.884 27.027 27.740 0.285 0.000 2.010 88 C HN 0.553 nan 8.230 nan 0.000 0.483 89 I N 0.879 121.507 120.570 0.096 0.000 2.361 89 I HA -0.172 3.997 4.170 -0.002 0.000 0.251 89 I C 1.705 177.855 176.117 0.055 0.000 1.133 89 I CA 1.444 62.781 61.300 0.061 0.000 1.413 89 I CB -0.421 37.589 38.000 0.016 0.000 1.073 89 I HN 0.345 nan 8.210 nan 0.000 0.424 90 D N -0.732 119.718 120.400 0.082 0.000 2.347 90 D HA -0.064 4.575 4.640 -0.002 0.000 0.213 90 D C 1.264 177.417 176.300 -0.245 0.000 0.985 90 D CA 1.071 55.042 54.000 -0.049 0.000 0.879 90 D CB 0.090 40.871 40.800 -0.031 0.000 0.919 90 D HN 0.443 nan 8.370 nan 0.000 0.526 91 H N -1.622 117.492 119.070 0.073 0.000 3.398 91 H HA 0.348 4.903 4.556 -0.001 0.000 0.260 91 H C 1.424 176.850 175.328 0.163 0.000 1.189 91 H CA -0.010 56.101 56.048 0.106 0.000 1.145 91 H CB 0.847 30.653 29.762 0.073 0.000 1.599 91 H HN -0.056 nan 8.280 nan 0.000 0.615 92 L N -0.165 121.198 121.223 0.234 0.000 2.575 92 L HA 0.103 4.442 4.340 -0.002 0.000 0.228 92 L C 1.676 178.658 176.870 0.187 0.000 1.075 92 L CA 0.351 55.323 54.840 0.220 0.000 0.867 92 L CB 0.167 42.321 42.059 0.158 0.000 1.097 92 L HN 0.194 nan 8.230 nan 0.000 0.485 93 Q N 0.392 120.265 119.800 0.122 0.000 2.234 93 Q HA -0.241 4.098 4.340 -0.002 0.000 0.206 93 Q C 2.065 178.099 176.000 0.056 0.000 0.980 93 Q CA 1.383 57.230 55.803 0.072 0.000 0.869 93 Q CB -0.118 28.642 28.738 0.037 0.000 0.912 93 Q HN 0.379 nan 8.270 nan 0.000 0.436 94 R N -0.015 120.525 120.500 0.066 0.000 2.236 94 R HA -0.081 4.258 4.340 -0.002 0.000 0.208 94 R C 0.422 176.624 176.300 -0.163 0.000 1.036 94 R CA 0.830 56.900 56.100 -0.051 0.000 1.001 94 R CB 0.230 30.473 30.300 -0.095 0.000 0.896 94 R HN 0.317 nan 8.270 nan 0.000 0.464 95 H N -1.664 117.427 119.070 0.036 0.000 2.505 95 H HA 0.311 4.867 4.556 0.001 0.000 0.286 95 H C 0.597 175.944 175.328 0.030 0.000 1.072 95 H CA 0.535 56.605 56.048 0.036 0.000 1.141 95 H CB 1.388 31.178 29.762 0.047 0.000 1.550 95 H HN 0.434 nan 8.280 nan 0.000 0.547 96 G N -0.165 108.694 108.800 0.098 0.000 2.159 96 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.227 96 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.227 96 G C 0.310 175.249 174.900 0.066 0.000 0.986 96 G CA -0.113 45.027 45.100 0.067 0.000 0.651 96 G HN 0.637 nan 8.290 nan 0.000 0.523 97 A N 0.797 123.668 122.820 0.084 0.000 2.252 97 A HA 0.794 5.113 4.320 -0.002 0.000 0.309 97 A C 0.718 178.336 177.584 0.056 0.000 1.285 97 A CA 0.726 52.806 52.037 0.071 0.000 0.900 97 A CB 0.545 19.601 19.000 0.093 0.000 1.157 97 A HN 1.818 nan 8.150 nan 0.000 0.536 98 S N 2.504 118.227 115.700 0.038 0.000 2.617 98 S HA 0.301 4.770 4.470 -0.002 0.000 0.269 98 S C 0.864 175.483 174.600 0.031 0.000 1.292 98 S CA -0.490 57.727 58.200 0.029 0.000 1.010 98 S CB 1.134 64.345 63.200 0.018 0.000 0.944 98 S HN 0.655 nan 8.310 nan 0.000 0.536 99 K N 0.629 121.044 120.400 0.026 0.000 2.103 99 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 99 K C 1.680 178.295 176.600 0.025 0.000 1.048 99 K CA 1.480 57.782 56.287 0.025 0.000 0.930 99 K CB -0.191 32.318 32.500 0.015 0.000 0.716 99 K HN 0.453 nan 8.250 nan 0.000 0.444 100 K N 0.263 120.673 120.400 0.017 0.000 2.097 100 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 100 K C 2.140 178.744 176.600 0.006 0.000 1.050 100 K CA 1.638 57.932 56.287 0.011 0.000 0.938 100 K CB -0.342 32.162 32.500 0.006 0.000 0.718 100 K HN 0.185 nan 8.250 nan 0.000 0.442 101 S N 0.413 116.116 115.700 0.005 0.000 2.383 101 S HA -0.066 4.403 4.470 -0.002 0.000 0.227 101 S C 2.070 176.656 174.600 -0.023 0.000 1.026 101 S CA 0.899 59.091 58.200 -0.014 0.000 0.981 101 S CB -0.545 62.652 63.200 -0.006 0.000 0.818 101 S HN 0.186 nan 8.310 nan 0.000 0.472 102 I N 1.791 122.380 120.570 0.032 0.000 2.202 102 I HA -0.140 4.029 4.170 -0.002 0.000 0.242 102 I C 2.781 178.989 176.117 0.152 0.000 1.091 102 I CA 1.461 62.827 61.300 0.110 0.000 1.368 102 I CB -1.024 37.063 38.000 0.145 0.000 1.058 102 I HN 0.308 nan 8.210 nan 0.000 0.410 103 T N 0.244 114.852 114.554 0.089 0.000 2.708 103 T HA -0.226 4.123 4.350 -0.002 0.000 0.266 103 T C 2.032 176.765 174.700 0.055 0.000 1.037 103 T CA 1.498 63.651 62.100 0.088 0.000 1.146 103 T CB -0.268 68.627 68.868 0.045 0.000 0.865 103 T HN 0.193 nan 8.240 nan 0.000 0.435 104 R N 0.942 121.439 120.500 -0.004 0.000 2.083 104 R HA -0.048 4.291 4.340 -0.002 0.000 0.237 104 R C 2.507 178.737 176.300 -0.117 0.000 1.137 104 R CA 1.605 57.680 56.100 -0.042 0.000 0.951 104 R CB -0.613 29.655 30.300 -0.054 0.000 0.851 104 R HN 0.382 nan 8.270 nan 0.000 0.434 105 A N -0.654 122.011 122.820 -0.258 0.000 1.877 105 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 105 A C 2.026 179.222 177.584 -0.647 0.000 1.186 105 A CA 1.304 52.931 52.037 -0.684 0.000 0.620 105 A CB -0.674 17.599 19.000 -1.210 0.000 0.822 105 A HN 0.387 nan 8.150 nan 0.000 0.443 106 F N -0.112 119.669 119.950 -0.282 0.000 2.367 106 F HA -0.035 4.490 4.527 -0.003 0.000 0.298 106 F C 1.697 177.543 175.800 0.076 0.000 1.094 106 F CA 1.358 59.380 58.000 0.037 0.000 1.409 106 F CB 0.212 39.273 39.000 0.103 0.000 1.064 106 F HN 0.214 nan 8.300 nan 0.000 0.528 107 D N -1.286 119.221 120.400 0.178 0.000 2.431 107 D HA -0.009 4.630 4.640 -0.002 0.000 0.227 107 D C 1.211 177.555 176.300 0.073 0.000 1.030 107 D CA 0.703 54.779 54.000 0.127 0.000 0.897 107 D CB -0.059 40.801 40.800 0.099 0.000 1.058 107 D HN 0.170 nan 8.370 nan 0.000 0.500 108 D N 0.123 120.544 120.400 0.035 0.000 2.423 108 D HA -0.024 4.615 4.640 -0.002 0.000 0.212 108 D C 0.180 176.486 176.300 0.010 0.000 1.060 108 D CA 0.207 54.217 54.000 0.018 0.000 0.872 108 D CB 0.724 41.525 40.800 0.003 0.000 1.012 108 D HN 0.012 nan 8.370 nan 0.000 0.503 109 D N 1.428 121.824 120.400 -0.005 0.000 2.411 109 D HA 0.052 4.691 4.640 -0.002 0.000 0.225 109 D C 1.482 177.826 176.300 0.073 0.000 1.156 109 D CA -0.214 53.794 54.000 0.013 0.000 0.874 109 D CB 1.506 42.281 40.800 -0.041 0.000 1.034 109 D HN -0.242 nan 8.370 nan 0.000 0.502 110 V N 4.158 124.103 119.914 0.052 0.000 2.287 110 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 110 V C 2.377 178.499 176.094 0.047 0.000 1.053 110 V CA 1.863 64.193 62.300 0.049 0.000 1.027 110 V CB -0.490 31.351 31.823 0.029 0.000 0.646 110 V HN 0.633 nan 8.190 nan 0.000 0.447 111 E N -0.288 119.937 120.200 0.043 0.000 2.051 111 E HA -0.270 4.079 4.350 -0.002 0.000 0.192 111 E C 2.122 178.732 176.600 0.016 0.000 0.991 111 E CA 1.638 58.050 56.400 0.020 0.000 0.799 111 E CB -0.255 29.455 29.700 0.016 0.000 0.748 111 E HN 0.525 nan 8.360 nan 0.000 0.449 112 F N 1.842 121.732 119.950 -0.101 0.000 2.063 112 F HA -0.307 4.219 4.527 -0.000 0.000 0.298 112 F C 2.339 178.036 175.800 -0.171 0.000 1.109 112 F CA 2.324 60.228 58.000 -0.160 0.000 1.212 112 F CB -0.250 38.625 39.000 -0.209 0.000 0.973 112 F HN 0.091 nan 8.300 nan 0.000 0.480 113 Q N -0.165 119.683 119.800 0.081 0.000 2.096 113 Q HA -0.241 4.098 4.340 -0.002 0.000 0.204 113 Q C 2.125 178.074 176.000 -0.085 0.000 0.982 113 Q CA 2.080 57.888 55.803 0.008 0.000 0.850 113 Q CB -0.437 28.359 28.738 0.096 0.000 0.901 113 Q HN 0.604 nan 8.270 nan 0.000 0.422 114 E N 0.543 120.704 120.200 -0.064 0.000 2.072 114 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 114 E C 2.054 178.584 176.600 -0.116 0.000 0.985 114 E CA 0.620 56.979 56.400 -0.068 0.000 0.801 114 E CB -0.000 29.676 29.700 -0.040 0.000 0.750 114 E HN 0.247 nan 8.360 nan 0.000 0.452 115 R N -0.101 120.297 120.500 -0.170 0.000 2.189 115 R HA -0.049 4.290 4.340 -0.002 0.000 0.218 115 R C 2.143 178.290 176.300 -0.256 0.000 1.074 115 R CA 0.764 56.746 56.100 -0.196 0.000 0.991 115 R CB -0.139 30.030 30.300 -0.218 0.000 0.883 115 R HN 0.136 nan 8.270 nan 0.000 0.457 116 M N 0.587 119.962 119.600 -0.376 0.000 2.099 116 M HA -0.021 4.458 4.480 -0.002 0.000 0.262 116 M C 2.146 178.297 176.300 -0.249 0.000 1.067 116 M CA 1.628 56.673 55.300 -0.425 0.000 1.124 116 M CB -0.307 31.978 32.600 -0.525 0.000 1.353 116 M HN 0.111 nan 8.290 nan 0.000 0.410 117 A N -0.747 121.977 122.820 -0.160 0.000 1.972 117 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 117 A C 2.049 179.590 177.584 -0.073 0.000 1.169 117 A CA 1.868 53.851 52.037 -0.091 0.000 0.635 117 A CB -0.794 18.177 19.000 -0.048 0.000 0.810 117 A HN 0.636 nan 8.150 nan 0.000 0.446 118 E N -1.454 118.704 120.200 -0.070 0.000 2.028 118 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 118 E C 2.013 178.614 176.600 0.001 0.000 0.988 118 E CA 1.375 57.755 56.400 -0.034 0.000 0.799 118 E CB -0.267 29.408 29.700 -0.041 0.000 0.755 118 E HN 0.825 nan 8.360 nan 0.000 0.447 119 H N 0.674 119.682 119.070 -0.103 0.000 2.353 119 H HA -0.067 4.488 4.556 -0.001 0.000 0.300 119 H C 1.906 177.230 175.328 -0.006 0.000 1.090 119 H CA 1.576 57.596 56.048 -0.047 0.000 1.327 119 H CB -0.134 29.550 29.762 -0.130 0.000 1.383 119 H HN 0.090 nan 8.280 nan 0.000 0.508 120 I N -0.245 120.230 120.570 -0.158 0.000 2.208 120 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 120 I C 2.623 178.673 176.117 -0.111 0.000 1.097 120 I CA 1.439 62.645 61.300 -0.156 0.000 1.363 120 I CB -0.239 37.687 38.000 -0.125 0.000 1.051 120 I HN 0.186 nan 8.210 nan 0.000 0.413 121 R N 0.748 121.205 120.500 -0.072 0.000 2.073 121 R HA -0.256 4.083 4.340 -0.002 0.000 0.234 121 R C 2.373 178.635 176.300 -0.064 0.000 1.134 121 R CA 1.849 57.920 56.100 -0.049 0.000 0.952 121 R CB -1.100 29.188 30.300 -0.021 0.000 0.850 121 R HN 0.420 nan 8.270 nan 0.000 0.433 122 Y N 0.270 120.471 120.300 -0.165 0.000 2.165 122 Y HA -0.203 4.346 4.550 -0.002 0.000 0.286 122 Y C 1.947 177.735 175.900 -0.187 0.000 1.155 122 Y CA 2.199 60.198 58.100 -0.168 0.000 1.164 122 Y CB -0.288 38.066 38.460 -0.176 0.000 0.978 122 Y HN 0.065 nan 8.280 nan 0.000 0.513 123 M N -0.420 118.908 119.600 -0.453 0.000 2.080 123 M HA -0.212 4.267 4.480 -0.002 0.000 0.260 123 M C 2.162 178.282 176.300 -0.299 0.000 1.068 123 M CA 2.474 57.516 55.300 -0.431 0.000 1.109 123 M CB -0.548 31.906 32.600 -0.243 0.000 1.342 123 M HN 0.345 nan 8.290 nan 0.000 0.405 124 V N -2.366 117.435 119.914 -0.190 0.000 2.548 124 V HA -0.146 3.973 4.120 -0.002 0.000 0.249 124 V C 1.627 177.639 176.094 -0.137 0.000 1.055 124 V CA 1.592 63.819 62.300 -0.121 0.000 1.065 124 V CB -1.078 30.706 31.823 -0.064 0.000 0.681 124 V HN 0.459 nan 8.190 nan 0.000 0.462 125 E N 0.973 121.065 120.200 -0.181 0.000 2.107 125 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 125 E C 2.320 178.803 176.600 -0.197 0.000 0.982 125 E CA 1.750 58.057 56.400 -0.155 0.000 0.809 125 E CB -0.348 29.272 29.700 -0.133 0.000 0.756 125 E HN 0.687 nan 8.360 nan 0.000 0.459 126 T N 1.476 115.816 114.554 -0.356 0.000 2.777 126 T HA -0.063 4.286 4.350 -0.002 0.000 0.266 126 T C 2.016 176.606 174.700 -0.184 0.000 1.040 126 T CA 0.733 62.620 62.100 -0.355 0.000 1.141 126 T CB -0.103 68.423 68.868 -0.570 0.000 0.868 126 T HN 0.092 nan 8.240 nan 0.000 0.444 127 I N 1.317 121.822 120.570 -0.109 0.000 2.394 127 I HA -0.110 4.059 4.170 -0.002 0.000 0.251 127 I C 2.867 178.985 176.117 0.003 0.000 1.136 127 I CA 0.808 62.118 61.300 0.017 0.000 1.425 127 I CB -0.393 37.602 38.000 -0.009 0.000 1.079 127 I HN 0.193 nan 8.210 nan 0.000 0.425 128 A N 0.217 123.014 122.820 -0.038 0.000 1.898 128 A HA -0.293 4.025 4.320 -0.002 0.000 0.216 128 A C 2.183 179.755 177.584 -0.020 0.000 1.181 128 A CA 1.940 53.962 52.037 -0.025 0.000 0.620 128 A CB -0.911 18.070 19.000 -0.032 0.000 0.819 128 A HN 0.493 nan 8.150 nan 0.000 0.442 129 H N -0.595 118.384 119.070 -0.152 0.000 2.352 129 H HA -0.196 4.358 4.556 -0.002 0.000 0.299 129 H C 1.824 177.060 175.328 -0.153 0.000 1.097 129 H CA 2.440 58.375 56.048 -0.188 0.000 1.311 129 H CB -0.438 29.145 29.762 -0.298 0.000 1.377 129 H HN 0.735 nan 8.280 nan 0.000 0.504 130 H N -1.617 117.384 119.070 -0.114 0.000 2.462 130 H HA -0.067 4.488 4.556 -0.002 0.000 0.292 130 H C 2.180 177.432 175.328 -0.126 0.000 1.049 130 H CA 0.917 56.873 56.048 -0.153 0.000 1.334 130 H CB 0.300 30.026 29.762 -0.060 0.000 1.404 130 H HN 0.319 nan 8.280 nan 0.000 0.544 131 Q N 0.867 120.680 119.800 0.021 0.000 2.123 131 Q HA -0.086 4.253 4.340 -0.002 0.000 0.199 131 Q C 2.187 178.165 176.000 -0.036 0.000 0.966 131 Q CA 1.272 57.072 55.803 -0.004 0.000 0.845 131 Q CB -0.322 28.413 28.738 -0.005 0.000 0.907 131 Q HN 0.310 nan 8.270 nan 0.000 0.439 132 V N 1.276 121.150 119.914 -0.067 0.000 2.343 132 V HA -0.249 3.869 4.120 -0.002 0.000 0.247 132 V C 1.715 177.759 176.094 -0.083 0.000 1.051 132 V CA 2.041 64.299 62.300 -0.071 0.000 1.036 132 V CB -0.777 30.999 31.823 -0.079 0.000 0.654 132 V HN 0.351 nan 8.190 nan 0.000 0.451 133 D N 0.450 120.770 120.400 -0.133 0.000 2.106 133 D HA -0.168 4.471 4.640 -0.002 0.000 0.191 133 D C 2.004 178.273 176.300 -0.052 0.000 0.997 133 D CA 1.589 55.525 54.000 -0.107 0.000 0.834 133 D CB -0.392 40.332 40.800 -0.126 0.000 0.956 133 D HN 0.402 nan 8.370 nan 0.000 0.448 134 I N 1.065 121.613 120.570 -0.037 0.000 2.423 134 I HA -0.226 3.943 4.170 -0.002 0.000 0.254 134 I C 1.421 177.526 176.117 -0.020 0.000 1.151 134 I CA 0.978 62.264 61.300 -0.023 0.000 1.421 134 I CB -0.201 37.789 38.000 -0.016 0.000 1.079 134 I HN -0.080 nan 8.210 nan 0.000 0.431 135 D N 0.259 120.644 120.400 -0.024 0.000 2.312 135 D HA -0.074 4.565 4.640 -0.002 0.000 0.211 135 D C 2.149 178.441 176.300 -0.014 0.000 0.964 135 D CA 0.774 54.764 54.000 -0.017 0.000 0.877 135 D CB 0.057 40.846 40.800 -0.019 0.000 0.924 135 D HN 0.187 nan 8.370 nan 0.000 0.515 136 S N 0.370 116.059 115.700 -0.018 0.000 2.555 136 S HA -0.041 4.427 4.470 -0.002 0.000 0.230 136 S C 1.544 176.140 174.600 -0.007 0.000 0.978 136 S CA 0.494 58.687 58.200 -0.011 0.000 0.934 136 S CB 0.282 63.473 63.200 -0.015 0.000 0.766 136 S HN 0.377 nan 8.310 nan 0.000 0.533 137 E N 0.169 120.364 120.200 -0.008 0.000 2.075 137 E HA 0.523 4.871 4.350 -0.002 0.000 0.193 137 E C 0.622 177.220 176.600 -0.004 0.000 0.950 137 E CA 0.770 57.167 56.400 -0.006 0.000 0.859 137 E CB 0.176 29.872 29.700 -0.008 0.000 0.846 137 E HN 0.304 nan 8.360 nan 0.000 0.467 138 V N 0.000 119.911 119.914 -0.005 0.000 2.409 138 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 138 V CA 0.000 nan 62.300 nan 0.000 1.235 138 V CB 0.000 nan 31.823 nan 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556