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 1uv7_1_A DATA FIRST_RESID 86 DATA SEQUENCE QPLNQVITNS TRQFNIELIR VQPRGEXXQV WIQPLPFSQL VSWIAYLQER DATA SEQUENCE QGVSVDAIDI DRGXXXXVVE VKRLQLKRGG 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 86 Q HA 0.000 nan 4.340 nan 0.000 0.214 86 Q C 0.000 176.012 176.000 0.019 0.000 1.003 86 Q CA 0.000 55.815 55.803 0.021 0.000 1.022 86 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 87 P HA 0.016 nan 4.420 nan 0.000 0.268 87 P C 0.589 177.906 177.300 0.027 0.000 1.205 87 P CA -0.062 63.051 63.100 0.022 0.000 0.771 87 P CB 0.694 32.408 31.700 0.024 0.000 0.858 88 L N 3.247 124.482 121.223 0.021 0.000 2.042 88 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 88 L C 1.734 178.627 176.870 0.039 0.000 1.076 88 L CA 2.439 57.292 54.840 0.021 0.000 0.749 88 L CB -0.482 41.582 42.059 0.009 0.000 0.893 88 L HN 0.530 nan 8.230 nan 0.000 0.432 89 N N -1.254 117.471 118.700 0.042 0.000 2.149 89 N HA -0.287 4.452 4.740 -0.001 0.000 0.188 89 N C 1.691 177.242 175.510 0.068 0.000 1.019 89 N CA 1.194 54.278 53.050 0.057 0.000 0.857 89 N CB -0.305 38.214 38.487 0.054 0.000 0.997 89 N HN 0.468 nan 8.380 nan 0.000 0.426 90 Q N 0.343 120.179 119.800 0.060 0.000 2.119 90 Q HA -0.029 4.310 4.340 -0.001 0.000 0.201 90 Q C 2.265 178.317 176.000 0.086 0.000 0.972 90 Q CA 1.225 57.068 55.803 0.066 0.000 0.847 90 Q CB 0.008 28.778 28.738 0.053 0.000 0.903 90 Q HN 0.275 nan 8.270 nan 0.000 0.433 91 V N 1.336 121.299 119.914 0.082 0.000 2.287 91 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 91 V C 2.167 178.352 176.094 0.152 0.000 1.053 91 V CA 1.670 64.034 62.300 0.106 0.000 1.027 91 V CB -0.471 31.393 31.823 0.067 0.000 0.646 91 V HN 0.350 nan 8.190 nan 0.000 0.447 92 I N 0.764 121.415 120.570 0.135 0.000 2.142 92 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 92 I C 2.777 179.027 176.117 0.221 0.000 1.078 92 I CA 2.167 63.582 61.300 0.192 0.000 1.343 92 I CB -0.819 37.274 38.000 0.155 0.000 1.046 92 I HN 0.521 nan 8.210 nan 0.000 0.405 93 T N -1.288 113.357 114.554 0.152 0.000 2.821 93 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 93 T C 1.666 176.438 174.700 0.119 0.000 1.046 93 T CA 1.207 63.380 62.100 0.121 0.000 1.139 93 T CB -0.502 68.418 68.868 0.086 0.000 0.871 93 T HN 0.201 nan 8.240 nan 0.000 0.454 94 N N 2.346 121.123 118.700 0.128 0.000 2.120 94 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 94 N C 2.309 177.918 175.510 0.165 0.000 1.024 94 N CA 1.803 54.926 53.050 0.123 0.000 0.852 94 N CB -0.702 37.858 38.487 0.121 0.000 1.003 94 N HN 0.745 nan 8.380 nan 0.000 0.424 95 S N 0.020 115.880 115.700 0.267 0.000 2.402 95 S HA -0.120 4.350 4.470 -0.001 0.000 0.229 95 S C 2.084 176.904 174.600 0.367 0.000 1.021 95 S CA 1.646 60.084 58.200 0.396 0.000 0.974 95 S CB -0.995 62.553 63.200 0.579 0.000 0.800 95 S HN 0.513 nan 8.310 nan 0.000 0.484 96 T N 0.797 115.477 114.554 0.209 0.000 2.821 96 T HA -0.018 4.331 4.350 -0.001 0.000 0.267 96 T C 1.948 176.621 174.700 -0.047 0.000 1.046 96 T CA 0.865 62.909 62.100 -0.094 0.000 1.139 96 T CB -0.503 68.275 68.868 -0.149 0.000 0.871 96 T HN 0.426 nan 8.240 nan 0.000 0.454 97 R N 1.109 121.615 120.500 0.010 0.000 2.083 97 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 97 R C 2.850 179.131 176.300 -0.032 0.000 1.137 97 R CA 1.890 57.983 56.100 -0.012 0.000 0.951 97 R CB -0.504 29.798 30.300 0.003 0.000 0.851 97 R HN 0.620 nan 8.270 nan 0.000 0.434 98 Q N 0.054 119.847 119.800 -0.012 0.000 2.135 98 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 98 Q C 1.001 176.824 176.000 -0.296 0.000 0.981 98 Q CA 1.558 57.276 55.803 -0.141 0.000 0.856 98 Q CB 0.059 28.702 28.738 -0.159 0.000 0.902 98 Q HN 0.278 nan 8.270 nan 0.000 0.425 99 F N 0.554 120.416 119.950 -0.146 0.000 2.727 99 F HA 0.240 4.766 4.527 -0.001 0.000 0.302 99 F C 0.181 175.882 175.800 -0.165 0.000 1.097 99 F CA -0.110 57.802 58.000 -0.146 0.000 1.330 99 F CB 0.464 39.388 39.000 -0.128 0.000 1.084 99 F HN 0.083 nan 8.300 nan 0.000 0.578 100 N N 1.017 119.681 118.700 -0.060 0.000 2.754 100 N HA -0.181 4.558 4.740 -0.001 0.000 0.248 100 N C -0.578 174.869 175.510 -0.106 0.000 1.093 100 N CA 0.476 53.480 53.050 -0.077 0.000 0.699 100 N CB -1.289 37.158 38.487 -0.067 0.000 1.016 100 N HN 0.109 nan 8.380 nan 0.000 0.552 101 I N 1.106 121.563 120.570 -0.187 0.000 2.428 101 I HA 0.090 4.260 4.170 -0.001 0.000 0.289 101 I C 0.952 176.949 176.117 -0.200 0.000 1.019 101 I CA -0.031 61.094 61.300 -0.292 0.000 1.351 101 I CB 0.828 38.429 38.000 -0.666 0.000 1.412 101 I HN -0.029 nan 8.210 nan 0.000 0.513 102 E N 5.230 125.343 120.200 -0.146 0.000 1.996 102 E HA 0.210 4.560 4.350 -0.001 0.000 0.280 102 E C -0.677 175.879 176.600 -0.073 0.000 1.092 102 E CA -0.667 55.682 56.400 -0.084 0.000 0.862 102 E CB 1.100 30.769 29.700 -0.052 0.000 1.066 102 E HN 0.244 nan 8.360 nan 0.000 0.396 103 L N 4.532 125.722 121.223 -0.056 0.000 2.290 103 L HA 0.211 4.550 4.340 -0.001 0.000 0.284 103 L C 0.379 177.267 176.870 0.030 0.000 1.078 103 L CA 0.528 55.362 54.840 -0.010 0.000 0.815 103 L CB 0.589 42.647 42.059 -0.001 0.000 1.162 103 L HN 0.602 nan 8.230 nan 0.000 0.435 104 I N 3.182 123.796 120.570 0.074 0.000 2.429 104 I HA 0.161 4.330 4.170 -0.001 0.000 0.247 104 I C 0.819 176.982 176.117 0.077 0.000 1.099 104 I CA 0.228 61.567 61.300 0.065 0.000 1.422 104 I CB 0.024 38.071 38.000 0.077 0.000 1.112 104 I HN 0.579 nan 8.210 nan 0.000 0.430 105 R N 0.606 121.218 120.500 0.187 0.000 2.629 105 R HA 0.513 4.853 4.340 -0.001 0.000 0.266 105 R C -1.753 174.794 176.300 0.411 0.000 1.051 105 R CA -0.503 55.728 56.100 0.218 0.000 0.895 105 R CB 2.311 32.647 30.300 0.061 0.000 1.246 105 R HN -0.075 nan 8.270 nan 0.000 0.459 106 V N 0.171 120.267 119.914 0.303 0.000 2.735 106 V HA 0.604 4.723 4.120 -0.001 0.000 0.310 106 V C -1.110 175.157 176.094 0.288 0.000 1.061 106 V CA -0.761 61.714 62.300 0.292 0.000 0.913 106 V CB 1.754 33.679 31.823 0.171 0.000 1.005 106 V HN 0.869 nan 8.190 nan 0.000 0.428 107 Q N 4.451 124.427 119.800 0.293 0.000 2.347 107 Q HA 0.531 4.870 4.340 -0.001 0.000 0.265 107 Q C -2.740 173.334 176.000 0.123 0.000 1.024 107 Q CA -1.937 54.008 55.803 0.236 0.000 0.731 107 Q CB 2.400 31.351 28.738 0.354 0.000 1.245 107 Q HN 0.759 nan 8.270 nan 0.000 0.472 108 P HA 0.093 nan 4.420 nan 0.000 0.271 108 P C -0.727 176.602 177.300 0.048 0.000 1.220 108 P CA 0.032 63.167 63.100 0.058 0.000 0.768 108 P CB 0.669 32.400 31.700 0.052 0.000 0.848 109 R N 2.189 122.708 120.500 0.031 0.000 2.668 109 R HA 0.360 4.700 4.340 -0.001 0.000 0.435 109 R C 1.046 177.354 176.300 0.012 0.000 1.059 109 R CA 0.163 56.276 56.100 0.022 0.000 1.073 109 R CB 0.533 30.843 30.300 0.016 0.000 1.401 109 R HN 0.822 nan 8.270 nan 0.000 0.590 110 G N 1.691 110.499 108.800 0.013 0.000 2.652 110 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.278 110 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.278 110 G C 0.013 174.914 174.900 0.001 0.000 1.263 110 G CA -0.056 45.048 45.100 0.007 0.000 0.966 110 G HN 0.360 nan 8.290 nan 0.000 0.544 115 V N 3.139 122.725 119.914 -0.547 0.000 2.638 115 V HA 0.632 4.752 4.120 -0.001 0.000 0.306 115 V C -1.029 174.875 176.094 -0.317 0.000 1.052 115 V CA -0.507 61.665 62.300 -0.214 0.000 0.885 115 V CB 1.707 33.537 31.823 0.012 0.000 0.999 115 V HN 0.636 nan 8.190 nan 0.000 0.424 116 W N 5.999 127.333 121.300 0.056 0.000 2.587 116 W HA 0.769 5.428 4.660 -0.001 0.000 0.324 116 W C -0.415 176.113 176.519 0.016 0.000 1.040 116 W CA -0.540 56.828 57.345 0.038 0.000 1.222 116 W CB 2.073 31.549 29.460 0.026 0.000 1.381 116 W HN 0.588 nan 8.180 nan 0.000 0.483 117 I N -0.033 120.646 120.570 0.183 0.000 2.828 117 I HA 0.404 4.573 4.170 -0.001 0.000 0.302 117 I C -0.071 176.080 176.117 0.056 0.000 1.101 117 I CA -1.229 60.108 61.300 0.061 0.000 1.031 117 I CB 2.000 39.966 38.000 -0.057 0.000 1.231 117 I HN 0.154 nan 8.210 nan 0.000 0.427 118 Q N 2.855 122.665 119.800 0.017 0.000 2.421 118 Q HA 0.346 4.685 4.340 -0.001 0.000 0.255 118 Q C -2.325 173.684 176.000 0.015 0.000 1.013 118 Q CA -1.284 54.530 55.803 0.018 0.000 0.895 118 Q CB 0.165 28.903 28.738 0.000 0.000 1.271 118 Q HN 0.453 nan 8.270 nan 0.000 0.460 119 P HA 0.030 nan 4.420 nan 0.000 0.266 119 P C -0.718 176.596 177.300 0.023 0.000 1.193 119 P CA 0.427 63.548 63.100 0.035 0.000 0.770 119 P CB 0.307 32.029 31.700 0.037 0.000 0.836 120 L N -0.132 121.113 121.223 0.037 0.000 2.582 120 L HA 0.736 5.075 4.340 -0.001 0.000 0.257 120 L C -3.134 173.777 176.870 0.068 0.000 0.974 120 L CA -2.872 51.986 54.840 0.031 0.000 0.851 120 L CB 2.064 44.121 42.059 -0.003 0.000 1.424 120 L HN 0.050 nan 8.230 nan 0.000 0.412 121 P HA 0.065 nan 4.420 nan 0.000 0.266 121 P C 0.105 177.495 177.300 0.149 0.000 1.195 121 P CA 0.057 63.221 63.100 0.105 0.000 0.768 121 P CB 0.299 32.047 31.700 0.080 0.000 0.838 122 F N 3.079 123.053 119.950 0.039 0.000 2.161 122 F HA -0.250 4.276 4.527 -0.001 0.000 0.300 122 F C 2.170 178.005 175.800 0.058 0.000 1.089 122 F CA 2.390 60.418 58.000 0.046 0.000 1.282 122 F CB -0.581 38.441 39.000 0.036 0.000 1.010 122 F HN 0.300 nan 8.300 nan 0.000 0.485 123 S N -0.545 115.214 115.700 0.098 0.000 2.399 123 S HA -0.302 4.168 4.470 -0.001 0.000 0.231 123 S C 2.038 176.630 174.600 -0.013 0.000 1.022 123 S CA 1.296 59.505 58.200 0.015 0.000 0.983 123 S CB -0.882 62.368 63.200 0.083 0.000 0.803 123 S HN 0.717 nan 8.310 nan 0.000 0.480 124 Q N 0.385 120.199 119.800 0.023 0.000 2.083 124 Q HA -0.045 4.295 4.340 -0.001 0.000 0.198 124 Q C 2.198 178.229 176.000 0.051 0.000 0.969 124 Q CA 1.192 57.033 55.803 0.063 0.000 0.838 124 Q CB -0.248 28.524 28.738 0.056 0.000 0.900 124 Q HN 0.529 nan 8.270 nan 0.000 0.436 125 L N 0.287 121.501 121.223 -0.015 0.000 2.012 125 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 125 L C 2.174 179.004 176.870 -0.067 0.000 1.073 125 L CA 1.575 56.427 54.840 0.020 0.000 0.748 125 L CB -0.665 41.361 42.059 -0.054 0.000 0.891 125 L HN 0.099 nan 8.230 nan 0.000 0.431 126 V N -1.167 118.569 119.914 -0.298 0.000 2.358 126 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 126 V C 2.583 178.597 176.094 -0.134 0.000 1.047 126 V CA 1.810 63.930 62.300 -0.301 0.000 1.035 126 V CB -0.490 31.084 31.823 -0.415 0.000 0.658 126 V HN 0.490 nan 8.190 nan 0.000 0.452 127 S N -1.447 114.228 115.700 -0.042 0.000 2.383 127 S HA -0.220 4.249 4.470 -0.001 0.000 0.227 127 S C 1.499 176.038 174.600 -0.102 0.000 1.026 127 S CA 1.620 59.848 58.200 0.047 0.000 0.981 127 S CB -0.381 62.947 63.200 0.213 0.000 0.818 127 S HN 0.801 nan 8.310 nan 0.000 0.472 128 W N 2.331 123.344 121.300 -0.479 0.000 2.379 128 W HA -0.002 4.657 4.660 -0.000 0.000 0.307 128 W C 1.606 177.854 176.519 -0.452 0.000 1.200 128 W CA 0.830 57.631 57.345 -0.908 0.000 1.297 128 W CB -0.625 28.475 29.460 -0.600 0.000 1.140 128 W HN 0.190 nan 8.180 nan 0.000 0.507 129 I N 0.890 121.189 120.570 -0.452 0.000 2.179 129 I HA -0.313 3.857 4.170 -0.001 0.000 0.242 129 I C 2.622 178.513 176.117 -0.377 0.000 1.088 129 I CA 1.611 62.576 61.300 -0.558 0.000 1.357 129 I CB -1.126 36.657 38.000 -0.363 0.000 1.051 129 I HN 0.091 nan 8.210 nan 0.000 0.409 130 A N 0.296 122.975 122.820 -0.234 0.000 1.902 130 A HA -0.300 4.019 4.320 -0.001 0.000 0.217 130 A C 2.306 179.810 177.584 -0.134 0.000 1.181 130 A CA 1.728 53.677 52.037 -0.148 0.000 0.623 130 A CB -1.151 17.810 19.000 -0.065 0.000 0.818 130 A HN 0.549 nan 8.150 nan 0.000 0.443 131 Y N 0.537 120.698 120.300 -0.232 0.000 2.114 131 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 131 Y C 1.954 177.737 175.900 -0.194 0.000 1.165 131 Y CA 2.085 60.096 58.100 -0.149 0.000 1.148 131 Y CB -0.391 37.977 38.460 -0.154 0.000 0.972 131 Y HN 0.222 nan 8.280 nan 0.000 0.504 132 L N 0.429 121.427 121.223 -0.375 0.000 2.046 132 L HA -0.272 4.067 4.340 -0.001 0.000 0.208 132 L C 2.808 179.459 176.870 -0.364 0.000 1.077 132 L CA 2.052 56.641 54.840 -0.420 0.000 0.747 132 L CB -0.739 41.025 42.059 -0.492 0.000 0.896 132 L HN 0.466 nan 8.230 nan 0.000 0.432 133 Q N -0.283 119.334 119.800 -0.305 0.000 2.172 133 Q HA -0.181 4.158 4.340 -0.001 0.000 0.200 133 Q C 1.598 177.476 176.000 -0.204 0.000 0.964 133 Q CA 1.348 57.016 55.803 -0.226 0.000 0.855 133 Q CB -0.167 28.459 28.738 -0.186 0.000 0.918 133 Q HN 0.542 nan 8.270 nan 0.000 0.444 134 E N -0.012 120.054 120.200 -0.222 0.000 2.190 134 E HA 0.047 4.397 4.350 -0.001 0.000 0.191 134 E C 1.849 178.323 176.600 -0.210 0.000 0.978 134 E CA 0.209 56.505 56.400 -0.173 0.000 0.839 134 E CB 0.411 30.040 29.700 -0.119 0.000 0.787 134 E HN 0.281 nan 8.360 nan 0.000 0.473 135 R N -0.236 120.043 120.500 -0.369 0.000 2.344 135 R HA 0.168 4.507 4.340 -0.001 0.000 0.209 135 R C 1.231 177.328 176.300 -0.339 0.000 0.886 135 R CA 0.330 56.195 56.100 -0.391 0.000 1.040 135 R CB 0.679 30.602 30.300 -0.629 0.000 1.114 135 R HN 0.069 nan 8.270 nan 0.000 0.547 136 Q N -0.555 119.035 119.800 -0.350 0.000 2.164 136 Q HA 0.207 4.547 4.340 -0.001 0.000 0.226 136 Q C 0.567 176.477 176.000 -0.152 0.000 0.813 136 Q CA 0.444 56.119 55.803 -0.213 0.000 0.978 136 Q CB 1.597 30.216 28.738 -0.198 0.000 1.149 136 Q HN 0.435 nan 8.270 nan 0.000 0.489 137 G N 1.191 109.896 108.800 -0.158 0.000 2.168 137 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.257 137 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.257 137 G C 0.084 174.912 174.900 -0.119 0.000 0.997 137 G CA 0.459 45.487 45.100 -0.119 0.000 0.708 137 G HN 0.199 nan 8.290 nan 0.000 0.520 138 V N 1.599 121.421 119.914 -0.153 0.000 2.311 138 V HA 0.554 4.673 4.120 -0.001 0.000 0.275 138 V C 0.610 176.595 176.094 -0.182 0.000 1.022 138 V CA -0.140 62.066 62.300 -0.156 0.000 0.830 138 V CB 1.370 33.090 31.823 -0.173 0.000 1.012 138 V HN 0.384 nan 8.190 nan 0.000 0.452 139 S N 3.591 119.204 115.700 -0.146 0.000 2.646 139 S HA 0.548 5.018 4.470 -0.001 0.000 0.276 139 S C -0.052 174.459 174.600 -0.148 0.000 1.222 139 S CA -0.610 57.505 58.200 -0.141 0.000 1.014 139 S CB 1.955 65.093 63.200 -0.104 0.000 0.991 139 S HN 0.412 nan 8.310 nan 0.000 0.533 140 V N 2.160 121.987 119.914 -0.145 0.000 2.408 140 V HA 0.121 4.240 4.120 -0.001 0.000 0.267 140 V C 0.725 176.762 176.094 -0.095 0.000 1.047 140 V CA 0.064 62.285 62.300 -0.132 0.000 0.937 140 V CB 0.988 32.732 31.823 -0.131 0.000 0.999 140 V HN 0.959 nan 8.190 nan 0.000 0.472 141 D N 3.382 123.729 120.400 -0.089 0.000 2.277 141 D HA 0.358 4.997 4.640 -0.001 0.000 0.209 141 D C 0.572 176.836 176.300 -0.060 0.000 0.970 141 D CA 0.978 54.936 54.000 -0.069 0.000 0.874 141 D CB 0.480 41.241 40.800 -0.066 0.000 0.982 141 D HN 0.724 nan 8.370 nan 0.000 0.504 142 A N 0.088 122.867 122.820 -0.068 0.000 2.547 142 A HA 0.659 4.979 4.320 -0.001 0.000 0.297 142 A C -1.501 176.048 177.584 -0.059 0.000 1.056 142 A CA -0.576 51.427 52.037 -0.057 0.000 0.688 142 A CB 1.139 20.104 19.000 -0.058 0.000 1.282 142 A HN 0.170 nan 8.150 nan 0.000 0.400 143 I N 0.953 121.501 120.570 -0.037 0.000 2.841 143 I HA 0.519 4.688 4.170 -0.001 0.000 0.298 143 I C -2.188 173.929 176.117 -0.000 0.000 1.304 143 I CA -0.341 60.945 61.300 -0.022 0.000 1.019 143 I CB 2.204 40.197 38.000 -0.012 0.000 1.282 143 I HN 0.698 nan 8.210 nan 0.000 0.432 144 D N 7.789 128.196 120.400 0.012 0.000 2.736 144 D HA 0.489 5.129 4.640 -0.001 0.000 0.243 144 D C -1.488 174.840 176.300 0.046 0.000 1.304 144 D CA -0.120 53.896 54.000 0.026 0.000 0.934 144 D CB 1.888 42.700 40.800 0.020 0.000 1.382 144 D HN 0.376 nan 8.370 nan 0.000 0.571 145 I N 2.699 123.304 120.570 0.059 0.000 2.498 145 I HA 0.343 4.513 4.170 -0.001 0.000 0.290 145 I C -0.586 175.565 176.117 0.056 0.000 1.032 145 I CA -0.760 60.589 61.300 0.082 0.000 1.073 145 I CB 2.052 40.134 38.000 0.138 0.000 1.251 145 I HN 0.121 nan 8.210 nan 0.000 0.426 146 D N 4.545 124.977 120.400 0.052 0.000 2.493 146 D HA 0.463 5.103 4.640 -0.001 0.000 0.239 146 D C -0.395 175.922 176.300 0.028 0.000 1.049 146 D CA -0.819 53.199 54.000 0.030 0.000 1.008 146 D CB 1.151 41.967 40.800 0.027 0.000 1.398 146 D HN 0.144 nan 8.370 nan 0.000 0.513 147 R N 0.145 120.650 120.500 0.008 0.000 2.594 147 R HA 0.510 4.850 4.340 -0.001 0.000 0.272 147 R C 0.808 177.119 176.300 0.018 0.000 1.074 147 R CA -0.423 55.678 56.100 0.003 0.000 1.105 147 R CB -0.041 30.250 30.300 -0.016 0.000 1.008 147 R HN 0.534 nan 8.270 nan 0.000 0.472 154 V N -1.623 118.351 119.914 0.100 0.000 2.815 154 V HA 0.808 4.927 4.120 -0.001 0.000 0.314 154 V C -0.389 175.758 176.094 0.089 0.000 1.064 154 V CA -0.500 61.861 62.300 0.102 0.000 0.952 154 V CB 1.923 33.848 31.823 0.169 0.000 1.020 154 V HN 1.076 nan 8.190 nan 0.000 0.439 155 E N 1.745 121.991 120.200 0.077 0.000 2.175 155 E HA 0.540 4.890 4.350 -0.001 0.000 0.278 155 E C -1.297 175.353 176.600 0.084 0.000 0.969 155 E CA -0.696 55.748 56.400 0.073 0.000 0.796 155 E CB 2.308 32.045 29.700 0.061 0.000 1.104 155 E HN 0.632 nan 8.360 nan 0.000 0.395 156 V N 4.672 124.639 119.914 0.087 0.000 2.311 156 V HA 0.106 4.225 4.120 -0.001 0.000 0.275 156 V C 1.062 177.205 176.094 0.082 0.000 1.022 156 V CA -0.314 62.036 62.300 0.085 0.000 0.830 156 V CB 0.955 32.831 31.823 0.088 0.000 1.012 156 V HN 0.638 nan 8.190 nan 0.000 0.452 157 K N 3.073 123.516 120.400 0.070 0.000 2.186 157 K HA 0.192 4.511 4.320 -0.001 0.000 0.202 157 K C 0.870 177.506 176.600 0.061 0.000 1.052 157 K CA 0.529 56.866 56.287 0.083 0.000 0.965 157 K CB 0.482 33.022 32.500 0.067 0.000 0.746 157 K HN 0.463 nan 8.250 nan 0.000 0.457 158 R N 0.421 120.920 120.500 -0.001 0.000 2.566 158 R HA 0.305 4.645 4.340 -0.001 0.000 0.271 158 R C -2.218 174.017 176.300 -0.107 0.000 1.071 158 R CA -0.589 55.461 56.100 -0.083 0.000 0.915 158 R CB 1.265 31.539 30.300 -0.043 0.000 1.228 158 R HN -0.069 nan 8.270 nan 0.000 0.449 159 L N 2.767 123.864 121.223 -0.209 0.000 2.562 159 L HA 0.413 4.752 4.340 -0.001 0.000 0.266 159 L C -1.734 175.005 176.870 -0.218 0.000 0.949 159 L CA -0.010 54.736 54.840 -0.157 0.000 0.879 159 L CB 2.208 44.222 42.059 -0.075 0.000 1.278 159 L HN 0.674 nan 8.230 nan 0.000 0.404 160 Q N 5.352 125.057 119.800 -0.159 0.000 2.292 160 Q HA 0.676 5.015 4.340 -0.001 0.000 0.270 160 Q C -1.513 174.414 176.000 -0.122 0.000 1.024 160 Q CA -0.579 55.133 55.803 -0.151 0.000 0.768 160 Q CB 2.647 31.311 28.738 -0.124 0.000 1.250 160 Q HN 0.590 nan 8.270 nan 0.000 0.447 161 L N 2.050 123.204 121.223 -0.115 0.000 2.334 161 L HA 0.666 5.006 4.340 -0.001 0.000 0.273 161 L C -0.482 176.334 176.870 -0.090 0.000 1.013 161 L CA -0.759 54.010 54.840 -0.118 0.000 0.816 161 L CB 1.754 43.734 42.059 -0.131 0.000 1.278 161 L HN 0.414 nan 8.230 nan 0.000 0.431 162 K N 2.250 122.595 120.400 -0.092 0.000 2.464 162 K HA 0.589 4.909 4.320 -0.001 0.000 0.253 162 K C -1.325 175.232 176.600 -0.072 0.000 0.933 162 K CA -0.823 55.422 56.287 -0.070 0.000 0.801 162 K CB 2.375 34.837 32.500 -0.063 0.000 1.271 162 K HN 0.566 nan 8.250 nan 0.000 0.430 163 R N 2.519 122.986 120.500 -0.055 0.000 2.518 163 R HA 0.349 4.689 4.340 -0.001 0.000 0.296 163 R C -0.908 175.369 176.300 -0.039 0.000 1.080 163 R CA -0.546 55.523 56.100 -0.052 0.000 0.922 163 R CB 1.513 31.783 30.300 -0.049 0.000 1.184 163 R HN 0.828 nan 8.270 nan 0.000 0.445 164 G N 1.612 110.388 108.800 -0.039 0.000 2.415 164 G HA2 0.416 4.376 3.960 -0.001 0.000 0.269 164 G HA3 0.416 4.376 3.960 -0.001 0.000 0.269 164 G C 0.123 175.007 174.900 -0.027 0.000 1.209 164 G CA -0.285 44.796 45.100 -0.030 0.000 0.835 164 G HN 0.647 nan 8.290 nan 0.000 0.534 165 G N 0.000 108.788 108.800 -0.020 0.000 5.446 165 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 165 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 165 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 165 G HN 0.000 nan 8.290 nan 0.000 0.925