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 3hip_1_C DATA FIRST_RESID 102 DATA SEQUENCE VPANAVTESD PAAVALKYHR DAASSERVAA ARPGLPPEEQ HCENCQFMNP DATA SEQUENCE DSAAADWKGC QLFPGKLINL SGWCASWTLR AG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 102 V C 0.000 175.859 176.094 -0.391 0.000 1.182 102 V CA 0.000 62.114 62.300 -0.311 0.000 1.235 102 V CB 0.000 31.733 31.823 -0.150 0.000 1.184 103 P HA 0.581 nan 4.420 nan 0.000 0.271 103 P C 0.931 178.042 177.300 -0.316 0.000 1.216 103 P CA 0.698 63.547 63.100 -0.418 0.000 0.771 103 P CB 1.530 32.935 31.700 -0.493 0.000 0.864 104 A N 3.262 125.968 122.820 -0.190 0.000 2.024 104 A HA -0.198 4.122 4.320 0.000 0.000 0.220 104 A C 1.526 179.032 177.584 -0.131 0.000 1.164 104 A CA 1.706 53.660 52.037 -0.137 0.000 0.643 104 A CB -0.842 18.104 19.000 -0.090 0.000 0.806 104 A HN 0.741 nan 8.150 nan 0.000 0.451 105 N N 0.081 118.699 118.700 -0.138 0.000 2.314 105 N HA 0.289 5.029 4.740 0.000 0.000 0.200 105 N C 0.311 175.741 175.510 -0.134 0.000 1.135 105 N CA 0.584 53.571 53.050 -0.105 0.000 0.835 105 N CB -0.423 38.024 38.487 -0.066 0.000 0.989 105 N HN 0.335 nan 8.380 nan 0.000 0.478 106 A N 0.815 123.502 122.820 -0.223 0.000 2.440 106 A HA 0.359 4.679 4.320 0.000 0.000 0.251 106 A C 0.311 177.803 177.584 -0.153 0.000 1.089 106 A CA -0.499 51.390 52.037 -0.246 0.000 0.779 106 A CB 0.407 19.069 19.000 -0.564 0.000 1.022 106 A HN 0.098 nan 8.150 nan 0.000 0.492 107 V N 3.637 123.452 119.914 -0.165 0.000 2.485 107 V HA 0.193 4.313 4.120 0.000 0.000 0.287 107 V C 1.153 177.220 176.094 -0.044 0.000 1.022 107 V CA 0.444 62.589 62.300 -0.257 0.000 1.067 107 V CB 0.136 31.454 31.823 -0.842 0.000 0.967 107 V HN 1.029 nan 8.190 nan 0.000 0.479 108 T N 1.211 115.753 114.554 -0.020 0.000 2.913 108 T HA 0.317 4.667 4.350 0.000 0.000 0.287 108 T C 0.716 175.471 174.700 0.092 0.000 1.008 108 T CA -0.704 61.426 62.100 0.050 0.000 1.067 108 T CB 1.302 70.181 68.868 0.018 0.000 0.996 108 T HN 0.674 nan 8.240 nan 0.000 0.513 109 E N 0.531 120.782 120.200 0.084 0.000 2.516 109 E HA -0.038 4.312 4.350 0.000 0.000 0.199 109 E C 1.664 178.274 176.600 0.017 0.000 1.069 109 E CA 0.598 57.016 56.400 0.029 0.000 0.876 109 E CB 0.033 29.690 29.700 -0.072 0.000 0.843 109 E HN 0.806 nan 8.360 nan 0.000 0.530 110 S N -0.386 115.335 115.700 0.034 0.000 2.523 110 S HA -0.009 4.461 4.470 0.000 0.000 0.217 110 S C 0.672 175.296 174.600 0.041 0.000 0.996 110 S CA -0.507 57.712 58.200 0.031 0.000 0.921 110 S CB 0.258 63.473 63.200 0.025 0.000 0.829 110 S HN 0.073 nan 8.310 nan 0.000 0.495 111 D N 4.029 124.459 120.400 0.050 0.000 2.493 111 D HA 0.068 4.708 4.640 0.000 0.000 0.240 111 D C -1.109 175.239 176.300 0.080 0.000 1.142 111 D CA -1.252 52.784 54.000 0.060 0.000 0.872 111 D CB 1.462 42.300 40.800 0.064 0.000 1.173 111 D HN 0.087 nan 8.370 nan 0.000 0.467 112 P HA -0.190 nan 4.420 nan 0.000 0.216 112 P C 0.961 178.303 177.300 0.070 0.000 1.150 112 P CA 1.374 64.508 63.100 0.056 0.000 0.843 112 P CB 0.144 31.866 31.700 0.035 0.000 0.787 113 A N 0.173 123.048 122.820 0.091 0.000 1.968 113 A HA 0.100 4.420 4.320 0.000 0.000 0.217 113 A C 2.494 180.193 177.584 0.192 0.000 1.169 113 A CA 1.664 53.748 52.037 0.079 0.000 0.638 113 A CB -1.338 17.679 19.000 0.029 0.000 0.812 113 A HN 0.233 nan 8.150 nan 0.000 0.446 114 A N -0.439 122.570 122.820 0.314 0.000 1.873 114 A HA 0.022 4.342 4.320 0.000 0.000 0.215 114 A C 2.184 179.909 177.584 0.234 0.000 1.186 114 A CA 1.656 53.914 52.037 0.368 0.000 0.616 114 A CB -0.920 18.217 19.000 0.229 0.000 0.823 114 A HN 0.347 nan 8.150 nan 0.000 0.442 115 V N 0.015 120.014 119.914 0.141 0.000 2.332 115 V HA -0.278 3.842 4.120 0.000 0.000 0.248 115 V C 3.049 179.201 176.094 0.097 0.000 1.055 115 V CA 1.966 64.322 62.300 0.093 0.000 1.038 115 V CB -1.221 30.641 31.823 0.064 0.000 0.651 115 V HN 0.624 nan 8.190 nan 0.000 0.450 116 A N -0.292 122.580 122.820 0.086 0.000 1.877 116 A HA -0.151 4.169 4.320 0.000 0.000 0.216 116 A C 2.124 179.752 177.584 0.073 0.000 1.186 116 A CA 1.789 53.861 52.037 0.060 0.000 0.620 116 A CB -0.526 18.488 19.000 0.025 0.000 0.822 116 A HN 0.514 nan 8.150 nan 0.000 0.443 117 L N -1.771 119.509 121.223 0.096 0.000 2.478 117 L HA -0.003 4.337 4.340 0.000 0.000 0.223 117 L C 0.416 177.388 176.870 0.169 0.000 1.140 117 L CA 0.737 55.638 54.840 0.102 0.000 0.842 117 L CB -0.221 41.899 42.059 0.101 0.000 0.953 117 L HN 0.412 nan 8.230 nan 0.000 0.452 118 K N -1.210 119.308 120.400 0.197 0.000 3.192 118 K HA -0.267 4.053 4.320 0.000 0.000 0.278 118 K C -0.083 176.698 176.600 0.302 0.000 1.164 118 K CA 0.376 56.805 56.287 0.237 0.000 0.816 118 K CB -2.123 30.558 32.500 0.303 0.000 1.256 118 K HN 0.265 nan 8.250 nan 0.000 0.497 119 Y N 1.886 122.268 120.300 0.137 0.000 2.497 119 Y HA 0.131 4.681 4.550 0.000 0.000 0.334 119 Y C 0.283 176.187 175.900 0.008 0.000 1.199 119 Y CA 0.250 58.434 58.100 0.141 0.000 1.425 119 Y CB 0.527 39.054 38.460 0.112 0.000 1.291 119 Y HN 0.087 nan 8.280 nan 0.000 0.562 120 H N 6.096 124.816 119.070 -0.583 0.000 2.782 120 H HA 0.259 4.815 4.556 0.000 0.000 0.347 120 H C 0.648 175.556 175.328 -0.701 0.000 1.038 120 H CA -0.682 55.076 56.048 -0.483 0.000 1.255 120 H CB 1.936 31.623 29.762 -0.126 0.000 1.623 120 H HN 0.774 nan 8.280 nan 0.000 0.525 121 R N 0.651 120.902 120.500 -0.415 0.000 2.139 121 R HA -0.130 4.210 4.340 0.000 0.000 0.243 121 R C -0.002 176.264 176.300 -0.055 0.000 1.145 121 R CA 1.299 57.298 56.100 -0.169 0.000 0.976 121 R CB 0.126 30.468 30.300 0.070 0.000 0.866 121 R HN 0.410 nan 8.270 nan 0.000 0.449 122 D N -1.508 118.887 120.400 -0.008 0.000 2.440 122 D HA 0.255 4.895 4.640 0.000 0.000 0.239 122 D C 0.299 176.607 176.300 0.012 0.000 1.084 122 D CA -0.132 53.873 54.000 0.008 0.000 0.843 122 D CB 1.541 42.336 40.800 -0.008 0.000 1.097 122 D HN 0.088 nan 8.370 nan 0.000 0.531 123 A N 3.515 126.382 122.820 0.077 0.000 2.139 123 A HA -0.063 4.258 4.320 0.000 0.000 0.221 123 A C 1.931 179.419 177.584 -0.160 0.000 1.159 123 A CA 1.797 53.842 52.037 0.013 0.000 0.662 123 A CB -0.374 18.633 19.000 0.010 0.000 0.796 123 A HN 0.610 nan 8.150 nan 0.000 0.463 124 A N -0.929 121.823 122.820 -0.113 0.000 2.167 124 A HA 0.132 4.452 4.320 0.000 0.000 0.214 124 A C 1.965 179.419 177.584 -0.217 0.000 1.151 124 A CA 1.392 53.336 52.037 -0.155 0.000 0.735 124 A CB -0.286 18.660 19.000 -0.091 0.000 0.802 124 A HN 0.405 nan 8.150 nan 0.000 0.467 125 S N 0.092 115.626 115.700 -0.276 0.000 2.540 125 S HA 0.135 4.605 4.470 0.000 0.000 0.218 125 S C 0.753 174.898 174.600 -0.759 0.000 0.977 125 S CA 0.256 58.185 58.200 -0.451 0.000 0.918 125 S CB -0.077 62.852 63.200 -0.450 0.000 0.806 125 S HN 0.698 nan 8.310 nan 0.000 0.496 126 S N 1.320 116.722 115.700 -0.496 0.000 2.651 126 S HA 0.394 4.864 4.470 0.000 0.000 0.291 126 S C 0.048 174.432 174.600 -0.360 0.000 1.141 126 S CA -0.781 57.229 58.200 -0.317 0.000 1.027 126 S CB 0.921 64.080 63.200 -0.068 0.000 1.043 126 S HN 0.063 nan 8.310 nan 0.000 0.530 127 E N 1.193 121.268 120.200 -0.208 0.000 2.330 127 E HA 0.008 4.358 4.350 0.000 0.000 0.210 127 E C 1.455 177.799 176.600 -0.426 0.000 1.256 127 E CA -0.118 56.162 56.400 -0.199 0.000 1.346 127 E CB -0.396 29.307 29.700 0.006 0.000 1.308 127 E HN 0.778 nan 8.360 nan 0.000 0.441 128 R N -0.559 119.407 120.500 -0.889 0.000 2.115 128 R HA -0.016 4.324 4.340 0.000 0.000 0.226 128 R C 1.970 177.931 176.300 -0.565 0.000 1.100 128 R CA 0.789 56.150 56.100 -1.232 0.000 0.980 128 R CB -0.644 28.484 30.300 -1.953 0.000 0.875 128 R HN 0.092 nan 8.270 nan 0.000 0.445 129 V N 1.025 120.689 119.914 -0.416 0.000 2.667 129 V HA -0.013 4.107 4.120 0.000 0.000 0.252 129 V C 2.159 178.158 176.094 -0.158 0.000 1.065 129 V CA 1.744 63.892 62.300 -0.253 0.000 1.083 129 V CB -0.028 31.668 31.823 -0.211 0.000 0.692 129 V HN 0.496 nan 8.190 nan 0.000 0.468 130 A N -0.208 122.525 122.820 -0.146 0.000 1.935 130 A HA 0.231 4.552 4.320 0.000 0.000 0.214 130 A C 2.409 179.984 177.584 -0.016 0.000 1.178 130 A CA 1.446 53.443 52.037 -0.067 0.000 0.640 130 A CB -0.828 18.142 19.000 -0.051 0.000 0.825 130 A HN 0.790 nan 8.150 nan 0.000 0.447 131 A N -0.662 122.159 122.820 0.002 0.000 1.933 131 A HA 0.279 4.599 4.320 0.000 0.000 0.218 131 A C 1.816 179.466 177.584 0.109 0.000 1.175 131 A CA 1.772 53.885 52.037 0.126 0.000 0.628 131 A CB -1.037 18.162 19.000 0.332 0.000 0.814 131 A HN 2.058 nan 8.150 nan 0.000 0.444 132 A N -1.116 121.731 122.820 0.045 0.000 2.745 132 A HA -0.210 4.110 4.320 0.000 0.000 0.296 132 A C 0.483 178.131 177.584 0.106 0.000 1.500 132 A CA 0.979 53.039 52.037 0.039 0.000 0.766 132 A CB -1.986 17.029 19.000 0.025 0.000 1.030 132 A HN 0.623 nan 8.150 nan 0.000 0.489 133 R N 0.005 120.620 120.500 0.191 0.000 2.623 133 R HA 0.283 4.623 4.340 0.000 0.000 0.271 133 R C -2.073 174.375 176.300 0.246 0.000 1.043 133 R CA -0.423 55.842 56.100 0.275 0.000 1.083 133 R CB 0.126 30.706 30.300 0.468 0.000 0.974 133 R HN 0.513 nan 8.270 nan 0.000 0.436 134 P HA 0.162 nan 4.420 nan 0.000 0.281 134 P C 0.316 177.803 177.300 0.311 0.000 1.249 134 P CA -0.016 63.207 63.100 0.204 0.000 0.810 134 P CB 1.555 33.338 31.700 0.139 0.000 1.008 135 G N 0.403 109.356 108.800 0.255 0.000 3.330 135 G HA2 -0.052 3.908 3.960 0.000 0.000 0.197 135 G HA3 -0.052 3.908 3.960 0.000 0.000 0.197 135 G C -0.879 174.188 174.900 0.279 0.000 1.284 135 G CA -0.212 45.068 45.100 0.300 0.000 0.921 135 G HN 0.585 nan 8.290 nan 0.000 0.466 136 L N 1.147 122.526 121.223 0.260 0.000 2.582 136 L HA 0.690 5.030 4.340 0.000 0.000 0.257 136 L C -2.454 174.398 176.870 -0.029 0.000 0.974 136 L CA -1.720 53.191 54.840 0.119 0.000 0.851 136 L CB 1.899 44.066 42.059 0.181 0.000 1.424 136 L HN -0.002 nan 8.230 nan 0.000 0.412 137 P HA 0.108 nan 4.420 nan 0.000 0.266 137 P C -2.076 175.104 177.300 -0.201 0.000 1.193 137 P CA -0.621 62.423 63.100 -0.093 0.000 0.770 137 P CB 0.152 31.811 31.700 -0.069 0.000 0.836 138 P HA -0.235 nan 4.420 nan 0.000 0.216 138 P C 1.048 178.105 177.300 -0.406 0.000 1.154 138 P CA 1.641 64.530 63.100 -0.352 0.000 0.865 138 P CB -0.087 31.435 31.700 -0.296 0.000 0.789 139 E N -0.642 119.392 120.200 -0.276 0.000 2.209 139 E HA -0.200 4.150 4.350 0.000 0.000 0.196 139 E C 1.654 178.132 176.600 -0.203 0.000 0.993 139 E CA 1.141 57.405 56.400 -0.227 0.000 0.819 139 E CB -0.654 28.968 29.700 -0.129 0.000 0.745 139 E HN 0.325 nan 8.360 nan 0.000 0.477 140 E N 0.176 120.258 120.200 -0.195 0.000 2.474 140 E HA 0.045 4.396 4.350 0.000 0.000 0.194 140 E C -0.240 176.245 176.600 -0.193 0.000 1.041 140 E CA 0.124 56.474 56.400 -0.083 0.000 0.874 140 E CB 0.203 29.890 29.700 -0.022 0.000 0.914 140 E HN 0.299 nan 8.360 nan 0.000 0.498 141 Q N 0.498 119.958 119.800 -0.568 0.000 2.296 141 Q HA 0.288 4.628 4.340 0.000 0.000 0.263 141 Q C -0.654 174.990 176.000 -0.594 0.000 1.026 141 Q CA 0.438 55.723 55.803 -0.863 0.000 0.912 141 Q CB 0.583 28.611 28.738 -1.185 0.000 1.198 141 Q HN 0.263 nan 8.270 nan 0.000 0.407 142 H N -0.780 118.392 119.070 0.169 0.000 2.960 142 H HA 0.208 4.764 4.556 0.000 0.000 0.323 142 H C -0.059 175.564 175.328 0.491 0.000 1.326 142 H CA -0.912 55.332 56.048 0.327 0.000 1.124 142 H CB 0.787 30.659 29.762 0.182 0.000 1.853 142 H HN 0.634 nan 8.280 nan 0.000 0.536 143 C N 0.487 120.088 119.300 0.502 0.000 2.432 143 C HA -0.107 4.353 4.460 0.000 0.000 0.280 143 C C 2.389 177.546 174.990 0.278 0.000 1.353 143 C CA 1.355 60.596 59.018 0.372 0.000 1.766 143 C CB -0.928 26.992 27.740 0.300 0.000 1.924 143 C HN 0.902 nan 8.230 nan 0.000 0.509 144 E N 2.875 123.231 120.200 0.260 0.000 2.160 144 E HA -0.239 4.111 4.350 0.000 0.000 0.195 144 E C 0.898 177.598 176.600 0.167 0.000 0.991 144 E CA 1.939 58.436 56.400 0.162 0.000 0.810 144 E CB -0.508 29.250 29.700 0.097 0.000 0.742 144 E HN 0.793 nan 8.360 nan 0.000 0.466 145 N N 0.326 119.189 118.700 0.271 0.000 2.328 145 N HA 0.088 4.828 4.740 0.000 0.000 0.247 145 N C -0.941 174.642 175.510 0.121 0.000 1.165 145 N CA -0.535 52.648 53.050 0.223 0.000 0.873 145 N CB 0.066 38.734 38.487 0.302 0.000 1.125 145 N HN 0.166 nan 8.380 nan 0.000 0.513 146 C N 0.573 119.897 119.300 0.039 0.000 2.405 146 C HA 0.331 4.791 4.460 0.000 0.000 0.365 146 C C 1.952 176.744 174.990 -0.330 0.000 1.233 146 C CA -0.353 58.488 59.018 -0.294 0.000 2.230 146 C CB 1.161 28.829 27.740 -0.121 0.000 2.443 146 C HN 0.615 nan 8.230 nan 0.000 0.556 147 Q N 2.352 121.790 119.800 -0.603 0.000 2.124 147 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 147 Q C 0.936 176.582 176.000 -0.591 0.000 0.977 147 Q CA 2.314 57.717 55.803 -0.666 0.000 0.850 147 Q CB -0.303 27.845 28.738 -0.984 0.000 0.901 147 Q HN 0.842 nan 8.270 nan 0.000 0.429 148 F N -0.211 119.666 119.950 -0.123 0.000 2.797 148 F HA 0.228 4.755 4.527 0.000 0.000 0.302 148 F C 1.074 176.861 175.800 -0.022 0.000 1.130 148 F CA -0.092 57.866 58.000 -0.071 0.000 1.387 148 F CB -0.377 38.575 39.000 -0.079 0.000 1.107 148 F HN 0.135 nan 8.300 nan 0.000 0.577 149 M N 1.838 121.488 119.600 0.084 0.000 2.238 149 M HA 0.053 4.533 4.480 0.000 0.000 0.350 149 M C -0.578 175.764 176.300 0.069 0.000 1.321 149 M CA 0.730 56.088 55.300 0.096 0.000 1.097 149 M CB 0.005 32.655 32.600 0.083 0.000 1.713 149 M HN 0.173 nan 8.290 nan 0.000 0.455 150 N N 7.836 126.585 118.700 0.082 0.000 2.589 150 N HA 0.249 4.989 4.740 0.000 0.000 0.232 150 N C -1.871 173.674 175.510 0.058 0.000 1.015 150 N CA -1.385 51.703 53.050 0.063 0.000 0.931 150 N CB 1.021 39.548 38.487 0.067 0.000 1.150 150 N HN 0.494 nan 8.380 nan 0.000 0.512 151 P HA -0.104 nan 4.420 nan 0.000 0.221 151 P C 0.654 177.978 177.300 0.040 0.000 1.150 151 P CA 1.262 64.387 63.100 0.041 0.000 0.800 151 P CB 0.108 31.825 31.700 0.029 0.000 0.787 152 D N -0.298 120.124 120.400 0.035 0.000 2.363 152 D HA 0.074 4.714 4.640 0.000 0.000 0.226 152 D C 0.715 177.038 176.300 0.038 0.000 1.020 152 D CA 0.262 54.281 54.000 0.032 0.000 0.892 152 D CB -0.152 40.663 40.800 0.025 0.000 0.900 152 D HN 0.165 nan 8.370 nan 0.000 0.531 153 S N -0.816 114.913 115.700 0.049 0.000 2.472 153 S HA 0.737 5.208 4.470 0.000 0.000 0.303 153 S C 0.520 175.164 174.600 0.074 0.000 1.099 153 S CA 0.119 58.353 58.200 0.056 0.000 1.077 153 S CB 1.403 64.639 63.200 0.060 0.000 1.031 153 S HN 1.501 nan 8.310 nan 0.000 0.487 154 A N 1.911 124.775 122.820 0.074 0.000 6.031 154 A HA 0.360 4.680 4.320 0.000 0.000 0.229 154 A C -0.132 177.509 177.584 0.095 0.000 2.359 154 A CA -0.200 51.896 52.037 0.098 0.000 0.699 154 A CB -1.437 nan 19.000 nan 0.000 0.885 154 A HN 2.184 nan 8.150 nan 0.000 0.341 155 A N -1.683 121.215 122.820 0.130 0.000 2.589 155 A HA 1.067 5.387 4.320 0.000 0.000 0.296 155 A C 0.167 177.838 177.584 0.145 0.000 1.062 155 A CA 1.288 53.392 52.037 0.112 0.000 0.686 155 A CB 0.222 nan 19.000 nan 0.000 1.282 155 A HN 3.117 nan 8.150 nan 0.000 0.404 156 A N 0.573 123.447 122.820 0.089 0.000 5.581 156 A HA 0.050 4.370 4.320 0.000 0.000 0.286 156 A C 1.610 179.194 177.584 0.001 0.000 2.048 156 A CA 2.416 54.486 52.037 0.055 0.000 0.715 156 A CB -1.881 nan 19.000 nan 0.000 1.192 156 A HN 2.546 nan 8.150 nan 0.000 0.364 157 D N -1.787 118.543 120.400 -0.116 0.000 2.310 157 D HA 0.197 4.838 4.640 0.000 0.000 0.212 157 D C 0.637 176.708 176.300 -0.381 0.000 0.965 157 D CA 1.418 55.229 54.000 -0.314 0.000 0.879 157 D CB -0.443 40.047 40.800 -0.517 0.000 0.921 157 D HN 0.716 nan 8.370 nan 0.000 0.510 158 W N 1.293 122.616 121.300 0.037 0.000 2.292 158 W HA 0.447 5.107 4.660 0.000 0.000 0.352 158 W C 0.285 176.825 176.519 0.035 0.000 0.962 158 W CA -0.990 56.378 57.345 0.038 0.000 1.496 158 W CB 0.906 30.383 29.460 0.027 0.000 1.381 158 W HN -0.211 nan 8.180 nan 0.000 0.363 159 K N 1.325 121.847 120.400 0.203 0.000 2.280 159 K HA 0.698 5.018 4.320 0.000 0.000 0.234 159 K C 0.484 177.172 176.600 0.148 0.000 1.028 159 K CA -0.913 55.461 56.287 0.145 0.000 0.882 159 K CB 1.105 33.662 32.500 0.095 0.000 1.194 159 K HN 0.472 nan 8.250 nan 0.000 0.458 160 G N -0.539 108.329 108.800 0.114 0.000 2.557 160 G HA2 0.432 4.392 3.960 0.000 0.000 0.292 160 G HA3 0.432 4.392 3.960 0.000 0.000 0.292 160 G C -0.922 174.051 174.900 0.122 0.000 1.237 160 G CA -0.290 44.875 45.100 0.109 0.000 0.978 160 G HN 0.513 nan 8.290 nan 0.000 0.498 161 C N -0.453 118.930 119.300 0.139 0.000 2.782 161 C HA 0.433 4.893 4.460 0.000 0.000 0.328 161 C C 1.334 176.401 174.990 0.127 0.000 1.145 161 C CA -0.638 58.484 59.018 0.173 0.000 1.358 161 C CB 1.211 29.114 27.740 0.272 0.000 1.841 161 C HN 0.848 nan 8.230 nan 0.000 0.477 162 Q N 2.278 122.135 119.800 0.094 0.000 2.152 162 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 162 Q C 1.654 177.583 176.000 -0.119 0.000 0.985 162 Q CA 1.801 57.610 55.803 0.011 0.000 0.863 162 Q CB -0.012 28.755 28.738 0.049 0.000 0.904 162 Q HN 0.850 nan 8.270 nan 0.000 0.422 163 L N -1.179 119.906 121.223 -0.230 0.000 2.395 163 L HA 0.001 4.341 4.340 0.000 0.000 0.218 163 L C 0.427 176.910 176.870 -0.644 0.000 1.130 163 L CA 0.286 54.828 54.840 -0.496 0.000 0.826 163 L CB -0.048 41.597 42.059 -0.690 0.000 0.941 163 L HN 0.018 nan 8.230 nan 0.000 0.451 164 F N 0.103 119.990 119.950 -0.106 0.000 2.471 164 F HA 0.373 4.901 4.527 0.001 0.000 0.318 164 F C -2.181 173.579 175.800 -0.068 0.000 1.308 164 F CA -2.655 55.284 58.000 -0.101 0.000 1.162 164 F CB -0.083 38.832 39.000 -0.142 0.000 1.383 164 F HN -0.240 nan 8.300 nan 0.000 0.552 165 P HA 0.071 nan 4.420 nan 0.000 0.261 165 P C 1.039 178.363 177.300 0.040 0.000 1.173 165 P CA 1.320 64.435 63.100 0.026 0.000 0.760 165 P CB 0.622 32.316 31.700 -0.011 0.000 0.783 166 G N 2.027 110.848 108.800 0.035 0.000 2.220 166 G HA2 -0.288 3.672 3.960 0.000 0.000 0.269 166 G HA3 -0.288 3.672 3.960 0.000 0.000 0.269 166 G C 0.171 175.085 174.900 0.024 0.000 0.977 166 G CA 0.237 45.352 45.100 0.024 0.000 0.634 166 G HN 0.547 nan 8.290 nan 0.000 0.539 167 K N -0.570 119.856 120.400 0.044 0.000 2.238 167 K HA 0.800 5.120 4.320 0.000 0.000 0.239 167 K C -0.193 176.418 176.600 0.017 0.000 0.987 167 K CA -0.870 55.426 56.287 0.014 0.000 0.857 167 K CB 1.621 34.127 32.500 0.010 0.000 1.154 167 K HN 0.105 nan 8.250 nan 0.000 0.439 168 L N 2.887 124.101 121.223 -0.014 0.000 2.341 168 L HA 0.476 4.816 4.340 0.000 0.000 0.278 168 L C -0.387 176.544 176.870 0.102 0.000 1.005 168 L CA -1.103 53.779 54.840 0.069 0.000 0.818 168 L CB 1.234 43.364 42.059 0.119 0.000 1.259 168 L HN 0.547 nan 8.230 nan 0.000 0.418 169 I N -0.493 120.161 120.570 0.140 0.000 2.793 169 I HA 0.489 4.660 4.170 0.000 0.000 0.313 169 I C -0.101 176.230 176.117 0.355 0.000 0.998 169 I CA -0.477 60.932 61.300 0.180 0.000 1.140 169 I CB 0.856 38.870 38.000 0.023 0.000 1.327 169 I HN 0.420 nan 8.210 nan 0.000 0.491 170 N N 2.694 121.576 118.700 0.304 0.000 2.455 170 N HA 0.287 5.027 4.740 0.000 0.000 0.280 170 N C 0.607 176.102 175.510 -0.026 0.000 1.055 170 N CA -0.282 52.663 53.050 -0.175 0.000 0.961 170 N CB 1.438 39.710 38.487 -0.359 0.000 1.121 170 N HN 0.817 nan 8.380 nan 0.000 0.476 171 L N 1.896 123.054 121.223 -0.109 0.000 2.349 171 L HA -0.131 4.210 4.340 0.000 0.000 0.220 171 L C 1.655 178.539 176.870 0.024 0.000 1.130 171 L CA 0.849 55.684 54.840 -0.008 0.000 0.791 171 L CB -0.091 41.936 42.059 -0.053 0.000 0.918 171 L HN 0.486 nan 8.230 nan 0.000 0.444 172 S N -0.804 114.874 115.700 -0.036 0.000 2.548 172 S HA 0.129 4.599 4.470 0.000 0.000 0.215 172 S C 1.207 175.925 174.600 0.196 0.000 0.976 172 S CA 0.239 58.440 58.200 0.002 0.000 0.908 172 S CB 0.189 63.330 63.200 -0.097 0.000 0.781 172 S HN 0.510 nan 8.310 nan 0.000 0.519 173 G N 0.337 109.240 108.800 0.172 0.000 2.486 173 G HA2 0.379 4.339 3.960 0.000 0.000 0.272 173 G HA3 0.379 4.339 3.960 0.000 0.000 0.272 173 G C -0.848 174.282 174.900 0.383 0.000 1.426 173 G CA -0.347 44.865 45.100 0.188 0.000 1.058 173 G HN 0.447 nan 8.290 nan 0.000 0.531 174 W N -1.764 119.605 121.300 0.115 0.000 3.319 174 W HA 0.421 5.081 4.660 0.000 0.000 0.300 174 W C -0.763 175.917 176.519 0.268 0.000 1.244 174 W CA -0.916 56.544 57.345 0.192 0.000 1.193 174 W CB 0.595 30.066 29.460 0.018 0.000 1.359 174 W HN 0.891 nan 8.180 nan 0.000 0.568 175 C N 2.443 121.501 119.300 -0.403 0.000 3.241 175 C HA 0.831 5.291 4.460 0.000 0.000 0.312 175 C C 1.264 175.522 174.990 -1.221 0.000 1.350 175 C CA -0.153 58.657 59.018 -0.346 0.000 1.415 175 C CB 1.234 29.060 27.740 0.144 0.000 1.770 175 C HN 1.455 nan 8.230 nan 0.000 0.466 176 A N 0.913 123.407 122.820 -0.544 0.000 2.131 176 A HA 0.013 4.333 4.320 0.000 0.000 0.220 176 A C 1.876 179.345 177.584 -0.192 0.000 1.158 176 A CA 2.197 54.044 52.037 -0.317 0.000 0.665 176 A CB -0.765 18.262 19.000 0.045 0.000 0.795 176 A HN 1.086 nan 8.150 nan 0.000 0.460 177 S N -1.725 113.869 115.700 -0.177 0.000 2.671 177 S HA 0.053 4.523 4.470 0.000 0.000 0.220 177 S C -0.022 174.615 174.600 0.061 0.000 0.951 177 S CA -0.704 57.472 58.200 -0.039 0.000 0.932 177 S CB -0.389 62.751 63.200 -0.101 0.000 0.777 177 S HN 0.655 nan 8.310 nan 0.000 0.508 178 W N 2.991 124.133 121.300 -0.265 0.000 2.443 178 W HA 0.102 4.762 4.660 0.000 0.000 0.335 178 W C -0.433 176.089 176.519 0.006 0.000 1.382 178 W CA 0.866 58.110 57.345 -0.168 0.000 1.305 178 W CB 0.153 29.426 29.460 -0.312 0.000 1.283 178 W HN -0.111 nan 8.180 nan 0.000 0.567 179 T N 8.251 122.269 114.554 -0.894 0.000 2.937 179 T HA 0.163 4.513 4.350 0.000 0.000 0.297 179 T C -0.870 173.026 174.700 -1.339 0.000 0.991 179 T CA -0.844 60.730 62.100 -0.877 0.000 0.990 179 T CB 0.928 69.506 68.868 -0.483 0.000 0.991 179 T HN 0.374 nan 8.240 nan 0.000 0.440 180 L N 4.024 124.481 121.223 -1.276 0.000 2.628 180 L HA 0.184 4.524 4.340 0.000 0.000 0.274 180 L C 0.855 177.446 176.870 -0.466 0.000 1.209 180 L CA 0.335 54.718 54.840 -0.763 0.000 0.930 180 L CB -0.130 41.795 42.059 -0.223 0.000 1.183 180 L HN 0.581 nan 8.230 nan 0.000 0.492 181 R N 4.085 124.372 120.500 -0.355 0.000 2.504 181 R HA 0.050 4.390 4.340 0.000 0.000 0.291 181 R C 1.377 177.571 176.300 -0.176 0.000 0.974 181 R CA 0.554 56.499 56.100 -0.259 0.000 1.077 181 R CB 0.535 30.745 30.300 -0.151 0.000 0.926 181 R HN 0.995 nan 8.270 nan 0.000 0.407 182 A N 4.270 126.981 122.820 -0.181 0.000 1.862 182 A HA -0.020 4.300 4.320 0.000 0.000 0.217 182 A C 1.121 178.661 177.584 -0.074 0.000 1.251 182 A CA 1.715 53.679 52.037 -0.121 0.000 0.673 182 A CB -1.246 17.686 19.000 -0.114 0.000 0.843 182 A HN 1.113 nan 8.150 nan 0.000 0.458 183 G N 0.000 108.763 108.800 -0.061 0.000 5.446 183 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 183 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 183 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925