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 2xvt_1_F DATA FIRST_RESID 58 DATA SEQUENCE VKNYETAVQF cWNHYKDQMD PIEKDWcDWA MISRPYSTLR DcLEHFAELF DATA SEQUENCE DLGFPNPLAE RIIFETHQIH FANcSLVQP 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 58 V HA 0.000 nan 4.120 nan 0.000 0.244 58 V C 0.000 176.121 176.094 0.044 0.000 1.182 58 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 58 V CB 0.000 31.687 31.823 -0.226 0.000 1.184 59 K N -0.094 120.332 120.400 0.044 0.000 2.393 59 K HA 0.380 4.700 4.320 0.000 0.000 0.193 59 K C 0.355 177.032 176.600 0.129 0.000 1.026 59 K CA 0.881 57.225 56.287 0.095 0.000 1.064 59 K CB -0.026 32.501 32.500 0.045 0.000 0.833 59 K HN 1.068 nan 8.250 nan 0.000 0.521 60 N N -2.282 116.401 118.700 -0.028 0.000 3.261 60 N HA 0.113 4.853 4.740 0.000 0.000 0.248 60 N C 0.082 175.091 175.510 -0.835 0.000 1.498 60 N CA -0.848 51.903 53.050 -0.498 0.000 0.884 60 N CB -0.114 38.219 38.487 -0.256 0.000 1.428 60 N HN -0.145 nan 8.380 nan 0.000 0.517 61 Y N 0.217 119.809 120.300 -1.179 0.000 2.181 61 Y HA 0.040 4.590 4.550 0.000 0.000 0.288 61 Y C 1.646 177.365 175.900 -0.303 0.000 1.146 61 Y CA 2.100 59.780 58.100 -0.699 0.000 1.164 61 Y CB -0.135 38.083 38.460 -0.403 0.000 0.982 61 Y HN 0.714 nan 8.280 nan 0.000 0.515 62 E N -1.016 119.016 120.200 -0.279 0.000 2.085 62 E HA -0.213 4.137 4.350 0.000 0.000 0.194 62 E C 2.082 178.543 176.600 -0.232 0.000 0.994 62 E CA 2.121 58.370 56.400 -0.253 0.000 0.801 62 E CB -0.293 29.323 29.700 -0.141 0.000 0.743 62 E HN 0.629 nan 8.360 nan 0.000 0.453 63 T N -0.910 113.527 114.554 -0.195 0.000 2.951 63 T HA 0.069 4.419 4.350 0.000 0.000 0.268 63 T C 2.069 176.663 174.700 -0.177 0.000 1.073 63 T CA 0.758 62.778 62.100 -0.134 0.000 1.134 63 T CB -0.077 68.739 68.868 -0.087 0.000 0.884 63 T HN 0.159 nan 8.240 nan 0.000 0.479 64 A N 1.400 124.035 122.820 -0.308 0.000 1.902 64 A HA 0.059 4.379 4.320 0.000 0.000 0.217 64 A C 2.593 179.981 177.584 -0.328 0.000 1.181 64 A CA 1.508 53.231 52.037 -0.522 0.000 0.623 64 A CB -1.151 17.475 19.000 -0.623 0.000 0.818 64 A HN 0.391 nan 8.150 nan 0.000 0.443 65 V N 0.109 119.804 119.914 -0.366 0.000 2.407 65 V HA -0.253 3.867 4.120 0.000 0.000 0.248 65 V C 2.718 178.802 176.094 -0.017 0.000 1.055 65 V CA 2.009 64.165 62.300 -0.240 0.000 1.049 65 V CB -0.684 30.877 31.823 -0.436 0.000 0.662 65 V HN 0.538 nan 8.190 nan 0.000 0.455 66 Q N -1.036 118.760 119.800 -0.006 0.000 2.119 66 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 66 Q C 2.089 178.204 176.000 0.191 0.000 0.972 66 Q CA 1.720 57.596 55.803 0.122 0.000 0.847 66 Q CB -0.511 28.272 28.738 0.075 0.000 0.903 66 Q HN 0.704 nan 8.270 nan 0.000 0.433 67 F N 0.766 120.710 119.950 -0.009 0.000 2.102 67 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 67 F C 2.277 178.139 175.800 0.102 0.000 1.105 67 F CA 1.376 59.385 58.000 0.014 0.000 1.239 67 F CB -0.436 38.512 39.000 -0.085 0.000 0.991 67 F HN 0.037 nan 8.300 nan 0.000 0.474 68 c N 0.718 119.426 118.600 0.180 0.000 2.413 68 c HA -0.257 4.313 4.570 0.000 0.000 0.277 68 c C 2.698 176.887 174.090 0.166 0.000 1.228 68 c CA 1.208 57.631 56.329 0.156 0.000 1.731 68 c CB -1.881 40.783 42.510 0.257 0.000 2.042 68 c HN 0.826 nan 8.230 nan 0.000 0.468 69 W N 1.900 123.215 121.300 0.025 0.000 2.355 69 W HA -0.141 4.519 4.660 -0.000 0.000 0.309 69 W C 1.959 178.530 176.519 0.086 0.000 1.206 69 W CA 1.501 58.888 57.345 0.069 0.000 1.284 69 W CB -0.556 28.927 29.460 0.038 0.000 1.145 69 W HN 0.384 nan 8.180 nan 0.000 0.502 70 N N -0.147 118.549 118.700 -0.008 0.000 2.223 70 N HA -0.208 4.532 4.740 0.000 0.000 0.185 70 N C 1.416 176.818 175.510 -0.180 0.000 1.016 70 N CA 1.868 54.835 53.050 -0.140 0.000 0.863 70 N CB -0.967 37.500 38.487 -0.033 0.000 0.983 70 N HN 0.402 nan 8.380 nan 0.000 0.429 71 H N -0.666 118.245 119.070 -0.264 0.000 2.403 71 H HA -0.055 4.501 4.556 0.000 0.000 0.298 71 H C 1.963 177.203 175.328 -0.145 0.000 1.059 71 H CA 1.101 56.993 56.048 -0.261 0.000 1.363 71 H CB -0.251 29.272 29.762 -0.398 0.000 1.410 71 H HN 0.181 nan 8.280 nan 0.000 0.528 72 Y N 1.630 121.747 120.300 -0.306 0.000 2.114 72 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 72 Y C 2.074 177.701 175.900 -0.455 0.000 1.143 72 Y CA 1.922 59.815 58.100 -0.345 0.000 1.135 72 Y CB -0.173 38.136 38.460 -0.251 0.000 0.980 72 Y HN 0.108 nan 8.280 nan 0.000 0.499 73 K N -0.173 119.882 120.400 -0.574 0.000 2.147 73 K HA -0.180 4.140 4.320 0.000 0.000 0.205 73 K C 1.610 177.974 176.600 -0.393 0.000 1.049 73 K CA 1.577 57.513 56.287 -0.585 0.000 0.936 73 K CB -0.220 31.962 32.500 -0.530 0.000 0.722 73 K HN 0.302 nan 8.250 nan 0.000 0.446 74 D N 0.848 121.040 120.400 -0.347 0.000 2.149 74 D HA -0.149 4.491 4.640 0.000 0.000 0.198 74 D C 1.875 178.007 176.300 -0.279 0.000 0.990 74 D CA 1.218 55.056 54.000 -0.271 0.000 0.839 74 D CB 0.053 40.706 40.800 -0.246 0.000 0.948 74 D HN 0.256 nan 8.370 nan 0.000 0.460 75 Q N -0.995 118.581 119.800 -0.373 0.000 2.163 75 Q HA 0.038 4.378 4.340 0.000 0.000 0.198 75 Q C 1.971 177.814 176.000 -0.262 0.000 0.954 75 Q CA 0.559 56.182 55.803 -0.299 0.000 0.851 75 Q CB 0.115 28.663 28.738 -0.317 0.000 0.928 75 Q HN 0.269 nan 8.270 nan 0.000 0.459 76 M N 0.608 119.964 119.600 -0.407 0.000 2.200 76 M HA -0.103 4.377 4.480 0.000 0.000 0.265 76 M C 1.199 177.539 176.300 0.067 0.000 1.066 76 M CA 1.196 56.297 55.300 -0.330 0.000 1.127 76 M CB -0.588 31.445 32.600 -0.946 0.000 1.379 76 M HN 0.098 nan 8.290 nan 0.000 0.420 77 D N 0.419 120.807 120.400 -0.020 0.000 2.117 77 D HA -0.088 4.552 4.640 0.000 0.000 0.197 77 D C -0.733 175.558 176.300 -0.016 0.000 0.987 77 D CA 1.304 55.345 54.000 0.069 0.000 0.829 77 D CB -1.626 39.173 40.800 -0.001 0.000 0.961 77 D HN 0.276 nan 8.370 nan 0.000 0.460 78 P HA 0.006 nan 4.420 nan 0.000 0.234 78 P C 0.924 178.168 177.300 -0.093 0.000 1.167 78 P CA 0.698 63.752 63.100 -0.077 0.000 0.763 78 P CB -0.250 31.407 31.700 -0.073 0.000 0.835 79 I N -4.563 115.963 120.570 -0.074 0.000 3.424 79 I HA 0.371 4.541 4.170 0.000 0.000 0.339 79 I C 1.215 177.154 176.117 -0.296 0.000 1.549 79 I CA -0.417 60.821 61.300 -0.105 0.000 1.049 79 I CB 0.035 38.022 38.000 -0.023 0.000 1.439 79 I HN -0.252 nan 8.210 nan 0.000 0.500 80 E N 3.111 122.958 120.200 -0.589 0.000 2.118 80 E HA -0.242 4.108 4.350 0.000 0.000 0.195 80 E C 1.989 178.024 176.600 -0.941 0.000 0.992 80 E CA 1.978 57.536 56.400 -1.404 0.000 0.804 80 E CB 0.184 29.200 29.700 -1.140 0.000 0.741 80 E HN 0.771 nan 8.360 nan 0.000 0.458 81 K N -0.465 119.643 120.400 -0.486 0.000 2.442 81 K HA -0.114 4.206 4.320 0.000 0.000 0.198 81 K C 0.358 176.822 176.600 -0.225 0.000 1.042 81 K CA 1.407 57.510 56.287 -0.306 0.000 0.958 81 K CB 0.275 32.652 32.500 -0.205 0.000 0.766 81 K HN 0.016 nan 8.250 nan 0.000 0.474 82 D N -0.544 119.730 120.400 -0.211 0.000 2.479 82 D HA 0.043 4.683 4.640 0.000 0.000 0.218 82 D C 0.465 176.772 176.300 0.012 0.000 1.177 82 D CA -0.220 53.723 54.000 -0.095 0.000 0.830 82 D CB -0.005 40.761 40.800 -0.057 0.000 1.014 82 D HN 0.227 nan 8.370 nan 0.000 0.503 83 W N 0.515 121.728 121.300 -0.144 0.000 2.387 83 W HA -0.098 4.562 4.660 0.000 0.000 0.272 83 W C 1.423 177.813 176.519 -0.216 0.000 1.224 83 W CA 0.056 57.328 57.345 -0.122 0.000 1.210 83 W CB -0.998 28.390 29.460 -0.120 0.000 1.125 83 W HN 0.130 nan 8.180 nan 0.000 0.572 84 c N -0.580 117.920 118.600 -0.167 0.000 2.855 84 c HA 0.083 4.653 4.570 0.000 0.000 0.279 84 c C 0.716 174.322 174.090 -0.807 0.000 1.270 84 c CA -0.588 55.337 56.329 -0.673 0.000 1.702 84 c CB -1.154 41.127 42.510 -0.381 0.000 1.949 84 c HN 0.034 nan 8.230 nan 0.000 0.618 85 D N 0.073 120.233 120.400 -0.400 0.000 2.453 85 D HA 0.055 4.695 4.640 0.000 0.000 0.223 85 D C 0.626 176.818 176.300 -0.180 0.000 1.183 85 D CA -0.394 53.459 54.000 -0.245 0.000 0.933 85 D CB 0.051 40.794 40.800 -0.095 0.000 1.038 85 D HN 0.533 nan 8.370 nan 0.000 0.513 86 W N 3.022 124.340 121.300 0.030 0.000 2.338 86 W HA -0.202 4.459 4.660 0.001 0.000 0.304 86 W C 2.447 178.956 176.519 -0.016 0.000 1.212 86 W CA 0.904 58.236 57.345 -0.022 0.000 1.264 86 W CB -0.265 29.172 29.460 -0.040 0.000 1.142 86 W HN 0.525 nan 8.180 nan 0.000 0.512 87 A N -0.022 122.925 122.820 0.212 0.000 1.930 87 A HA -0.202 4.118 4.320 0.000 0.000 0.217 87 A C 1.942 179.588 177.584 0.103 0.000 1.175 87 A CA 1.795 53.913 52.037 0.135 0.000 0.627 87 A CB -0.860 18.201 19.000 0.102 0.000 0.815 87 A HN 0.403 nan 8.150 nan 0.000 0.443 88 M N -1.265 118.382 119.600 0.079 0.000 2.123 88 M HA -0.031 4.449 4.480 0.000 0.000 0.263 88 M C 1.788 178.138 176.300 0.083 0.000 1.069 88 M CA 1.785 57.122 55.300 0.062 0.000 1.133 88 M CB -0.137 32.483 32.600 0.032 0.000 1.356 88 M HN 0.265 nan 8.290 nan 0.000 0.415 89 I N 0.804 121.430 120.570 0.093 0.000 3.001 89 I HA -0.166 4.004 4.170 0.000 0.000 0.268 89 I C 2.453 178.681 176.117 0.185 0.000 1.267 89 I CA 1.126 62.509 61.300 0.139 0.000 1.472 89 I CB -0.350 37.747 38.000 0.162 0.000 1.089 89 I HN 0.533 nan 8.210 nan 0.000 0.468 90 S N 0.581 116.375 115.700 0.158 0.000 2.400 90 S HA -0.251 4.219 4.470 0.000 0.000 0.232 90 S C 2.186 176.917 174.600 0.219 0.000 1.025 90 S CA 1.107 59.418 58.200 0.186 0.000 0.993 90 S CB -0.392 62.893 63.200 0.140 0.000 0.808 90 S HN 0.480 nan 8.310 nan 0.000 0.478 91 R N 2.093 122.692 120.500 0.165 0.000 2.075 91 R HA 0.033 4.373 4.340 0.000 0.000 0.230 91 R C -0.322 176.082 176.300 0.173 0.000 1.140 91 R CA 1.641 57.825 56.100 0.140 0.000 0.928 91 R CB -1.824 28.534 30.300 0.097 0.000 0.834 91 R HN 0.447 nan 8.270 nan 0.000 0.429 92 P HA -0.205 nan 4.420 nan 0.000 0.218 92 P C 0.984 178.527 177.300 0.405 0.000 1.149 92 P CA 1.314 64.564 63.100 0.251 0.000 0.817 92 P CB -0.099 31.692 31.700 0.152 0.000 0.785 93 Y N 1.366 121.860 120.300 0.324 0.000 2.163 93 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 93 Y C 2.561 178.516 175.900 0.092 0.000 1.136 93 Y CA 1.864 60.094 58.100 0.216 0.000 1.147 93 Y CB -0.773 37.822 38.460 0.226 0.000 0.987 93 Y HN -0.131 nan 8.280 nan 0.000 0.509 94 S N -0.588 115.186 115.700 0.124 0.000 2.370 94 S HA -0.207 4.263 4.470 0.000 0.000 0.226 94 S C 1.922 176.506 174.600 -0.027 0.000 1.033 94 S CA 1.780 59.996 58.200 0.026 0.000 1.011 94 S CB -0.638 62.619 63.200 0.096 0.000 0.852 94 S HN 0.592 nan 8.310 nan 0.000 0.457 95 T N 2.691 117.265 114.554 0.033 0.000 2.684 95 T HA -0.098 4.253 4.350 0.000 0.000 0.267 95 T C 1.761 176.466 174.700 0.009 0.000 1.036 95 T CA 1.296 63.423 62.100 0.044 0.000 1.148 95 T CB -0.502 68.440 68.868 0.124 0.000 0.863 95 T HN 0.218 nan 8.240 nan 0.000 0.436 96 L N 1.293 122.482 121.223 -0.057 0.000 1.989 96 L HA -0.079 4.261 4.340 0.000 0.000 0.211 96 L C 2.486 179.269 176.870 -0.146 0.000 1.071 96 L CA 1.804 56.551 54.840 -0.155 0.000 0.749 96 L CB -0.514 41.229 42.059 -0.526 0.000 0.890 96 L HN 0.076 nan 8.230 nan 0.000 0.431 97 R N -0.455 119.888 120.500 -0.260 0.000 2.083 97 R HA -0.173 4.167 4.340 0.000 0.000 0.237 97 R C 1.979 178.189 176.300 -0.149 0.000 1.137 97 R CA 1.659 57.664 56.100 -0.158 0.000 0.951 97 R CB -0.610 29.581 30.300 -0.181 0.000 0.851 97 R HN 0.466 nan 8.270 nan 0.000 0.434 98 D N 0.078 120.405 120.400 -0.122 0.000 2.123 98 D HA -0.192 4.448 4.640 0.000 0.000 0.196 98 D C 1.899 178.158 176.300 -0.068 0.000 0.992 98 D CA 0.953 54.882 54.000 -0.118 0.000 0.833 98 D CB -0.577 40.178 40.800 -0.075 0.000 0.954 98 D HN 0.230 nan 8.370 nan 0.000 0.455 99 c N 0.275 118.889 118.600 0.023 0.000 2.436 99 c HA -0.073 4.497 4.570 0.000 0.000 0.277 99 c C 2.826 177.095 174.090 0.299 0.000 1.241 99 c CA 0.371 56.814 56.329 0.189 0.000 1.721 99 c CB -1.218 41.450 42.510 0.263 0.000 2.043 99 c HN 0.299 nan 8.230 nan 0.000 0.472 100 L N 0.574 121.915 121.223 0.197 0.000 2.079 100 L HA -0.170 4.170 4.340 0.000 0.000 0.210 100 L C 2.644 179.613 176.870 0.165 0.000 1.081 100 L CA 2.281 57.297 54.840 0.293 0.000 0.752 100 L CB -0.793 41.466 42.059 0.333 0.000 0.896 100 L HN 0.538 nan 8.230 nan 0.000 0.433 101 E N -0.627 119.342 120.200 -0.384 0.000 2.076 101 E HA -0.258 4.092 4.350 0.000 0.000 0.190 101 E C 2.142 178.600 176.600 -0.236 0.000 0.979 101 E CA 0.912 56.840 56.400 -0.787 0.000 0.807 101 E CB 0.002 29.010 29.700 -1.153 0.000 0.761 101 E HN 0.483 nan 8.360 nan 0.000 0.454 102 H N -0.421 118.509 119.070 -0.233 0.000 2.289 102 H HA -0.196 4.360 4.556 -0.000 0.000 0.296 102 H C 1.569 176.766 175.328 -0.218 0.000 1.091 102 H CA 2.596 58.481 56.048 -0.271 0.000 1.274 102 H CB -0.382 29.139 29.762 -0.402 0.000 1.364 102 H HN 0.201 nan 8.280 nan 0.000 0.490 103 F N 0.181 120.199 119.950 0.113 0.000 2.259 103 F HA 0.030 4.557 4.527 0.000 0.000 0.298 103 F C 2.737 178.717 175.800 0.301 0.000 1.088 103 F CA 0.854 58.994 58.000 0.234 0.000 1.358 103 F CB -0.858 38.443 39.000 0.501 0.000 1.040 103 F HN 0.362 nan 8.300 nan 0.000 0.505 104 A N 0.157 123.185 122.820 0.348 0.000 1.883 104 A HA -0.240 4.080 4.320 0.000 0.000 0.217 104 A C 2.123 179.677 177.584 -0.050 0.000 1.186 104 A CA 2.067 54.072 52.037 -0.054 0.000 0.624 104 A CB -0.790 18.264 19.000 0.089 0.000 0.822 104 A HN 0.429 nan 8.150 nan 0.000 0.444 105 E N -1.067 119.083 120.200 -0.084 0.000 2.208 105 E HA -0.080 4.270 4.350 0.000 0.000 0.193 105 E C 1.850 178.342 176.600 -0.181 0.000 0.988 105 E CA 0.659 56.984 56.400 -0.124 0.000 0.828 105 E CB -0.133 29.480 29.700 -0.144 0.000 0.763 105 E HN 0.459 nan 8.360 nan 0.000 0.478 106 L N -0.219 120.840 121.223 -0.273 0.000 2.056 106 L HA -0.108 4.232 4.340 0.000 0.000 0.207 106 L C 1.285 177.931 176.870 -0.374 0.000 1.078 106 L CA 1.663 56.268 54.840 -0.391 0.000 0.749 106 L CB -0.138 41.599 42.059 -0.537 0.000 0.901 106 L HN 0.050 nan 8.230 nan 0.000 0.433 107 F N 0.077 120.002 119.950 -0.042 0.000 2.664 107 F HA 0.134 4.661 4.527 -0.000 0.000 0.301 107 F C 0.542 176.297 175.800 -0.075 0.000 1.126 107 F CA -0.392 57.588 58.000 -0.034 0.000 1.373 107 F CB -0.627 38.375 39.000 0.003 0.000 1.042 107 F HN 0.065 nan 8.300 nan 0.000 0.535 108 D N 1.188 121.596 120.400 0.014 0.000 2.701 108 D HA -0.218 4.422 4.640 0.000 0.000 0.235 108 D C -0.236 176.057 176.300 -0.013 0.000 1.155 108 D CA 0.772 54.766 54.000 -0.010 0.000 0.649 108 D CB -1.265 39.531 40.800 -0.007 0.000 1.050 108 D HN 0.262 nan 8.370 nan 0.000 0.425 109 L N -0.466 120.728 121.223 -0.048 0.000 2.344 109 L HA 0.592 4.932 4.340 0.000 0.000 0.272 109 L C 1.702 178.538 176.870 -0.056 0.000 1.035 109 L CA -0.850 53.935 54.840 -0.092 0.000 0.807 109 L CB 1.294 43.206 42.059 -0.245 0.000 1.237 109 L HN 0.041 nan 8.230 nan 0.000 0.442 110 G N 0.382 109.162 108.800 -0.034 0.000 2.554 110 G HA2 0.246 4.207 3.960 0.000 0.000 0.238 110 G HA3 0.246 4.207 3.960 0.000 0.000 0.238 110 G C -1.323 173.619 174.900 0.070 0.000 1.259 110 G CA 0.044 45.150 45.100 0.009 0.000 0.843 110 G HN 0.389 nan 8.290 nan 0.000 0.582 111 F N 2.646 122.571 119.950 -0.041 0.000 2.547 111 F HA 0.542 5.068 4.527 -0.000 0.000 0.316 111 F C -1.669 174.127 175.800 -0.007 0.000 1.121 111 F CA -1.897 56.093 58.000 -0.017 0.000 0.911 111 F CB 1.870 40.869 39.000 -0.002 0.000 1.179 111 F HN 0.471 nan 8.300 nan 0.000 0.443 112 P HA 0.360 nan 4.420 nan 0.000 0.274 112 P C -1.828 175.202 177.300 -0.450 0.000 1.256 112 P CA -0.338 62.063 63.100 -1.165 0.000 0.795 112 P CB 1.029 32.212 31.700 -0.861 0.000 1.038 113 N N -1.932 116.567 118.700 -0.336 0.000 2.732 113 N HA 0.363 5.104 4.740 0.000 0.000 0.259 113 N C -2.713 172.752 175.510 -0.076 0.000 1.402 113 N CA -1.674 51.304 53.050 -0.120 0.000 0.829 113 N CB 0.514 38.983 38.487 -0.029 0.000 1.495 113 N HN -0.050 nan 8.380 nan 0.000 0.511 114 P HA -0.079 nan 4.420 nan 0.000 0.217 114 P C 1.332 178.622 177.300 -0.018 0.000 1.150 114 P CA 0.504 63.591 63.100 -0.022 0.000 0.832 114 P CB 0.190 31.893 31.700 0.004 0.000 0.787 115 L N -0.089 121.154 121.223 0.032 0.000 2.027 115 L HA -0.053 4.287 4.340 0.000 0.000 0.206 115 L C 2.218 179.079 176.870 -0.015 0.000 1.074 115 L CA 2.044 56.894 54.840 0.018 0.000 0.745 115 L CB -1.635 40.463 42.059 0.066 0.000 0.898 115 L HN -0.123 nan 8.230 nan 0.000 0.433 116 A N -0.718 122.144 122.820 0.070 0.000 1.908 116 A HA -0.260 4.061 4.320 0.000 0.000 0.218 116 A C 2.183 179.696 177.584 -0.118 0.000 1.181 116 A CA 2.021 54.091 52.037 0.055 0.000 0.627 116 A CB -0.695 18.436 19.000 0.218 0.000 0.818 116 A HN 0.632 nan 8.150 nan 0.000 0.445 117 E N -0.924 119.144 120.200 -0.221 0.000 2.106 117 E HA -0.159 4.191 4.350 0.000 0.000 0.192 117 E C 2.259 178.520 176.600 -0.564 0.000 0.984 117 E CA 0.673 56.796 56.400 -0.462 0.000 0.806 117 E CB -0.099 29.337 29.700 -0.441 0.000 0.750 117 E HN 0.288 nan 8.360 nan 0.000 0.458 118 R N 0.641 121.004 120.500 -0.229 0.000 2.105 118 R HA -0.114 4.226 4.340 0.000 0.000 0.239 118 R C 2.163 178.375 176.300 -0.146 0.000 1.135 118 R CA 0.852 56.905 56.100 -0.078 0.000 0.967 118 R CB -0.617 29.657 30.300 -0.043 0.000 0.861 118 R HN 0.258 nan 8.270 nan 0.000 0.442 119 I N 0.775 121.219 120.570 -0.210 0.000 2.252 119 I HA -0.218 3.952 4.170 0.000 0.000 0.245 119 I C 2.185 178.238 176.117 -0.107 0.000 1.102 119 I CA 0.893 62.030 61.300 -0.271 0.000 1.385 119 I CB -0.806 37.071 38.000 -0.205 0.000 1.064 119 I HN -0.030 nan 8.210 nan 0.000 0.414 120 I N 0.942 121.463 120.570 -0.082 0.000 2.151 120 I HA -0.295 3.875 4.170 0.000 0.000 0.243 120 I C 2.629 178.894 176.117 0.248 0.000 1.080 120 I CA 1.666 63.015 61.300 0.081 0.000 1.339 120 I CB -1.534 36.431 38.000 -0.060 0.000 1.039 120 I HN 0.059 nan 8.210 nan 0.000 0.409 121 F N 1.138 121.188 119.950 0.167 0.000 2.126 121 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 121 F C 2.668 178.539 175.800 0.119 0.000 1.096 121 F CA 1.433 59.521 58.000 0.146 0.000 1.255 121 F CB -1.241 37.790 39.000 0.053 0.000 0.997 121 F HN 0.152 nan 8.300 nan 0.000 0.479 122 E N -0.142 120.168 120.200 0.183 0.000 2.077 122 E HA -0.185 4.165 4.350 0.000 0.000 0.193 122 E C 2.351 179.029 176.600 0.130 0.000 0.989 122 E CA 1.868 58.296 56.400 0.048 0.000 0.800 122 E CB -0.513 29.044 29.700 -0.238 0.000 0.746 122 E HN 0.210 nan 8.360 nan 0.000 0.452 123 T N -0.852 113.866 114.554 0.273 0.000 2.821 123 T HA -0.153 4.197 4.350 0.000 0.000 0.267 123 T C 1.580 176.347 174.700 0.113 0.000 1.046 123 T CA 1.283 63.587 62.100 0.341 0.000 1.139 123 T CB -0.337 68.945 68.868 0.690 0.000 0.871 123 T HN 0.322 nan 8.240 nan 0.000 0.454 124 H N 0.690 119.974 119.070 0.357 0.000 2.387 124 H HA -0.070 4.486 4.556 0.000 0.000 0.299 124 H C 2.356 177.800 175.328 0.194 0.000 1.099 124 H CA 1.909 58.185 56.048 0.380 0.000 1.315 124 H CB -0.143 29.848 29.762 0.382 0.000 1.380 124 H HN 0.567 nan 8.280 nan 0.000 0.513 125 Q N 0.853 120.782 119.800 0.216 0.000 2.083 125 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 125 Q C 2.378 178.376 176.000 -0.002 0.000 0.969 125 Q CA 1.529 57.395 55.803 0.105 0.000 0.838 125 Q CB 0.075 28.860 28.738 0.079 0.000 0.900 125 Q HN 0.615 nan 8.270 nan 0.000 0.436 126 I N -3.655 116.821 120.570 -0.157 0.000 3.265 126 I HA 0.050 4.220 4.170 0.000 0.000 0.282 126 I C 1.143 176.955 176.117 -0.507 0.000 1.207 126 I CA 0.586 61.697 61.300 -0.314 0.000 1.449 126 I CB -0.142 37.639 38.000 -0.364 0.000 1.121 126 I HN 0.107 nan 8.210 nan 0.000 0.442 127 H N 0.027 118.796 119.070 -0.501 0.000 2.422 127 H HA 0.268 4.824 4.556 -0.000 0.000 0.303 127 H C 0.941 175.963 175.328 -0.511 0.000 1.033 127 H CA 1.038 56.517 56.048 -0.948 0.000 1.335 127 H CB 0.315 28.959 29.762 -1.863 0.000 1.458 127 H HN 0.246 nan 8.280 nan 0.000 0.556 128 F N -0.379 119.683 119.950 0.186 0.000 2.706 128 F HA 0.412 4.939 4.527 0.000 0.000 0.308 128 F C 2.097 178.099 175.800 0.335 0.000 1.095 128 F CA 0.250 58.425 58.000 0.292 0.000 1.244 128 F CB -0.052 39.163 39.000 0.359 0.000 1.063 128 F HN 0.115 nan 8.300 nan 0.000 0.582 129 A N 0.563 123.610 122.820 0.377 0.000 1.978 129 A HA -0.169 4.152 4.320 0.000 0.000 0.220 129 A C 1.779 179.514 177.584 0.252 0.000 1.170 129 A CA 1.956 54.170 52.037 0.295 0.000 0.636 129 A CB -0.466 18.648 19.000 0.191 0.000 0.810 129 A HN 0.329 nan 8.150 nan 0.000 0.448 130 N N -1.346 117.499 118.700 0.242 0.000 2.187 130 N HA 0.121 4.861 4.740 0.000 0.000 0.212 130 N C -0.507 175.129 175.510 0.211 0.000 1.152 130 N CA -0.058 53.108 53.050 0.193 0.000 0.872 130 N CB -0.092 38.480 38.487 0.142 0.000 1.025 130 N HN 0.330 nan 8.380 nan 0.000 0.514 131 c N 1.215 119.992 118.600 0.295 0.000 2.662 131 c HA 0.160 4.731 4.570 0.000 0.000 0.420 131 c C 1.556 175.856 174.090 0.350 0.000 1.314 131 c CA -0.510 55.995 56.329 0.294 0.000 1.963 131 c CB 0.035 42.741 42.510 0.327 0.000 2.686 131 c HN 0.280 nan 8.230 nan 0.000 0.609 132 S N 1.526 117.385 115.700 0.266 0.000 2.562 132 S HA 0.151 4.621 4.470 0.000 0.000 0.281 132 S C 0.998 175.862 174.600 0.439 0.000 1.333 132 S CA -0.497 57.859 58.200 0.260 0.000 1.052 132 S CB 0.232 63.534 63.200 0.170 0.000 0.884 132 S HN 0.602 nan 8.310 nan 0.000 0.506 133 L N 3.904 125.308 121.223 0.301 0.000 2.291 133 L HA 0.128 4.468 4.340 0.000 0.000 0.214 133 L C -0.068 176.955 176.870 0.255 0.000 1.120 133 L CA 0.332 55.302 54.840 0.218 0.000 0.799 133 L CB -0.075 42.001 42.059 0.029 0.000 0.925 133 L HN 0.389 nan 8.230 nan 0.000 0.446 134 V N -0.689 119.371 119.914 0.243 0.000 2.709 134 V HA 0.237 4.358 4.120 0.000 0.000 0.308 134 V C -0.342 175.857 176.094 0.175 0.000 1.062 134 V CA -0.878 61.543 62.300 0.202 0.000 0.901 134 V CB 2.008 33.898 31.823 0.111 0.000 1.003 134 V HN 0.064 nan 8.190 nan 0.000 0.425 135 Q N 3.156 123.048 119.800 0.154 0.000 2.327 135 Q HA 0.382 4.722 4.340 0.000 0.000 0.254 135 Q C -1.777 174.259 176.000 0.061 0.000 0.952 135 Q CA -1.363 54.491 55.803 0.085 0.000 0.884 135 Q CB 0.639 29.408 28.738 0.052 0.000 1.224 135 Q HN 0.569 nan 8.270 nan 0.000 0.422 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.119 63.100 0.032 0.000 0.800 136 P CB 0.000 31.711 31.700 0.019 0.000 0.726