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 1cqf_1_A DATA FIRST_RESID 101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 101 T HA 0.000 nan 4.350 nan 0.000 0.000 101 T C 0.000 174.692 174.700 -0.013 0.000 0.000 101 T CA 0.000 62.096 62.100 -0.008 0.000 0.000 101 T CB 0.000 68.865 68.868 -0.006 0.000 0.000 102 P HA 0.363 nan 4.420 nan 0.000 0.271 102 P C -0.784 176.498 177.300 -0.030 0.000 1.218 102 P CA -0.256 62.833 63.100 -0.018 0.000 0.780 102 P CB 0.601 32.293 31.700 -0.013 0.000 0.901 103 D N 0.698 121.077 120.400 -0.035 0.000 2.399 103 D HA 0.019 4.656 4.640 -0.004 0.000 0.241 103 D C 0.893 177.159 176.300 -0.057 0.000 1.133 103 D CA -0.171 53.798 54.000 -0.052 0.000 0.890 103 D CB 0.717 41.488 40.800 -0.049 0.000 1.201 103 D HN 0.372 nan 8.370 nan 0.000 0.432 104 c N 1.859 120.410 118.600 -0.082 0.000 2.403 104 c HA 0.386 4.954 4.570 -0.004 0.000 0.380 104 c C -0.091 173.941 174.090 -0.095 0.000 1.490 104 c CA 0.382 56.659 56.329 -0.087 0.000 2.457 104 c CB 0.027 42.468 42.510 -0.115 0.000 2.341 104 c HN 0.516 nan 8.230 nan 0.000 0.626 105 V N -0.348 119.489 119.914 -0.128 0.000 3.087 105 V HA 0.713 4.831 4.120 -0.004 0.000 0.306 105 V C -0.909 175.106 176.094 -0.132 0.000 1.187 105 V CA -0.124 62.103 62.300 -0.123 0.000 0.999 105 V CB 1.168 32.907 31.823 -0.140 0.000 1.049 105 V HN 0.318 nan 8.190 nan 0.000 0.431 106 T N 1.718 116.210 114.554 -0.104 0.000 2.886 106 T HA 0.956 5.304 4.350 -0.004 0.000 0.292 106 T C 0.080 174.731 174.700 -0.082 0.000 1.012 106 T CA 0.149 62.191 62.100 -0.098 0.000 0.982 106 T CB 1.411 70.234 68.868 -0.074 0.000 1.018 106 T HN 1.821 nan 8.240 nan 0.000 0.451 107 G N 1.976 110.727 108.800 -0.082 0.000 2.327 107 G HA2 0.358 4.316 3.960 -0.004 0.000 0.291 107 G HA3 0.358 4.316 3.960 -0.004 0.000 0.291 107 G C -1.822 173.044 174.900 -0.057 0.000 1.290 107 G CA -0.979 44.085 45.100 -0.062 0.000 0.857 107 G HN 0.634 nan 8.290 nan 0.000 0.520 108 K N -0.605 119.772 120.400 -0.038 0.000 2.107 108 K HA 0.556 4.874 4.320 -0.004 0.000 0.251 108 K C -0.106 176.471 176.600 -0.038 0.000 1.012 108 K CA -0.601 55.673 56.287 -0.021 0.000 0.920 108 K CB 1.890 34.388 32.500 -0.003 0.000 1.033 108 K HN 0.226 nan 8.250 nan 0.000 0.478 109 V N 3.692 123.596 119.914 -0.016 0.000 2.405 109 V HA -0.024 4.094 4.120 -0.004 0.000 0.264 109 V C 1.189 177.267 176.094 -0.027 0.000 1.048 109 V CA 0.104 62.385 62.300 -0.033 0.000 0.966 109 V CB 0.691 32.529 31.823 0.026 0.000 1.015 109 V HN 0.724 nan 8.190 nan 0.000 0.477 110 E N 4.190 124.337 120.200 -0.087 0.000 2.046 110 E HA -0.028 4.320 4.350 -0.004 0.000 0.190 110 E C 0.106 176.759 176.600 0.087 0.000 0.982 110 E CA 1.378 57.764 56.400 -0.024 0.000 0.800 110 E CB 0.111 29.770 29.700 -0.068 0.000 0.756 110 E HN 0.871 nan 8.360 nan 0.000 0.449 111 Y N -2.223 118.077 120.300 -0.000 0.000 2.677 111 Y HA 0.497 5.045 4.550 -0.003 0.000 0.334 111 Y C -0.790 175.089 175.900 -0.035 0.000 1.196 111 Y CA -1.187 56.909 58.100 -0.008 0.000 1.059 111 Y CB 0.884 39.333 38.460 -0.017 0.000 1.315 111 Y HN -0.154 nan 8.280 nan 0.000 0.455 112 T N -0.251 114.424 114.554 0.200 0.000 2.916 112 T HA 0.673 5.021 4.350 -0.004 0.000 0.292 112 T C -1.429 173.217 174.700 -0.091 0.000 1.055 112 T CA -1.000 61.059 62.100 -0.067 0.000 1.009 112 T CB 2.344 71.140 68.868 -0.120 0.000 1.118 112 T HN 0.915 nan 8.240 nan 0.000 0.497 113 K N 1.267 121.442 120.400 -0.375 0.000 2.535 113 K HA 0.377 4.695 4.320 -0.004 0.000 0.250 113 K C -1.969 174.453 176.600 -0.296 0.000 0.948 113 K CA -0.869 55.300 56.287 -0.198 0.000 0.796 113 K CB 2.033 34.508 32.500 -0.042 0.000 1.216 113 K HN 0.764 nan 8.250 nan 0.000 0.432 114 Y N 4.245 124.472 120.300 -0.121 0.000 2.365 114 Y HA 0.272 4.819 4.550 -0.004 0.000 0.340 114 Y C -0.341 175.564 175.900 0.009 0.000 1.016 114 Y CA -0.073 58.063 58.100 0.059 0.000 1.196 114 Y CB 0.694 39.241 38.460 0.144 0.000 1.167 114 Y HN 0.584 nan 8.280 nan 0.000 0.509 115 N N 3.912 122.453 118.700 -0.265 0.000 2.489 115 N HA 0.027 4.765 4.740 -0.004 0.000 0.284 115 N C 0.405 175.864 175.510 -0.085 0.000 1.158 115 N CA -0.275 52.687 53.050 -0.147 0.000 0.965 115 N CB 1.206 39.577 38.487 -0.193 0.000 1.195 115 N HN 0.808 nan 8.380 nan 0.000 0.506 116 D N -0.130 120.262 120.400 -0.013 0.000 2.221 116 D HA -0.170 4.468 4.640 -0.004 0.000 0.204 116 D C 0.381 176.697 176.300 0.026 0.000 0.982 116 D CA 1.149 55.169 54.000 0.034 0.000 0.857 116 D CB 0.105 40.915 40.800 0.017 0.000 0.934 116 D HN 0.575 nan 8.370 nan 0.000 0.475 117 D N -1.234 119.153 120.400 -0.023 0.000 2.358 117 D HA -0.003 4.635 4.640 -0.004 0.000 0.224 117 D C -0.027 176.294 176.300 0.035 0.000 1.123 117 D CA 0.023 54.032 54.000 0.015 0.000 0.833 117 D CB -0.143 40.656 40.800 -0.002 0.000 0.946 117 D HN 0.079 nan 8.370 nan 0.000 0.505 118 D N -0.201 120.147 120.400 -0.087 0.000 3.077 118 D HA -0.157 4.481 4.640 -0.004 0.000 0.212 118 D C 0.126 176.288 176.300 -0.231 0.000 1.125 118 D CA 1.430 55.286 54.000 -0.240 0.000 0.970 118 D CB -2.011 38.823 40.800 0.058 0.000 1.110 118 D HN 0.584 nan 8.370 nan 0.000 0.419 119 T N -2.384 112.087 114.554 -0.139 0.000 2.847 119 T HA 0.584 4.931 4.350 -0.004 0.000 0.279 119 T C -0.127 174.555 174.700 -0.030 0.000 0.984 119 T CA -0.718 61.402 62.100 0.033 0.000 0.988 119 T CB 1.833 70.786 68.868 0.142 0.000 1.040 119 T HN 0.035 nan 8.240 nan 0.000 0.528 120 F N 0.471 120.396 119.950 -0.041 0.000 2.518 120 F HA 0.508 5.034 4.527 -0.003 0.000 0.323 120 F C -0.198 175.690 175.800 0.147 0.000 1.129 120 F CA -0.535 57.456 58.000 -0.015 0.000 0.920 120 F CB 2.031 41.045 39.000 0.023 0.000 1.160 120 F HN 0.724 nan 8.300 nan 0.000 0.440 121 T N 5.264 119.723 114.554 -0.158 0.000 2.867 121 T HA 0.612 4.960 4.350 -0.004 0.000 0.282 121 T C -1.196 173.432 174.700 -0.119 0.000 1.000 121 T CA -0.477 61.624 62.100 0.002 0.000 1.042 121 T CB 1.634 70.507 68.868 0.008 0.000 0.973 121 T HN 0.446 nan 8.240 nan 0.000 0.465 122 V N 2.891 122.824 119.914 0.032 0.000 2.789 122 V HA 0.751 4.868 4.120 -0.004 0.000 0.311 122 V C -1.251 174.704 176.094 -0.232 0.000 1.073 122 V CA -0.955 61.296 62.300 -0.082 0.000 0.921 122 V CB 2.196 34.052 31.823 0.056 0.000 1.009 122 V HN 0.761 nan 8.190 nan 0.000 0.426 123 K N 4.665 124.782 120.400 -0.472 0.000 2.425 123 K HA 0.731 5.049 4.320 -0.004 0.000 0.259 123 K C -1.756 174.630 176.600 -0.355 0.000 0.978 123 K CA -0.280 55.678 56.287 -0.547 0.000 0.883 123 K CB 1.499 33.292 32.500 -1.179 0.000 1.110 123 K HN 0.474 nan 8.250 nan 0.000 0.436 124 V N 4.373 124.138 119.914 -0.249 0.000 2.588 124 V HA 0.685 4.802 4.120 -0.004 0.000 0.304 124 V C 0.858 176.863 176.094 -0.148 0.000 1.042 124 V CA 0.104 62.291 62.300 -0.188 0.000 0.877 124 V CB 1.030 32.731 31.823 -0.202 0.000 0.996 124 V HN 1.032 nan 8.190 nan 0.000 0.425 125 G N 4.655 113.390 108.800 -0.109 0.000 2.596 125 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.304 125 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.304 125 G C 0.263 175.122 174.900 -0.069 0.000 1.189 125 G CA 0.837 45.890 45.100 -0.079 0.000 0.986 125 G HN 0.690 nan 8.290 nan 0.000 0.548 126 D N 1.374 121.740 120.400 -0.058 0.000 2.433 126 D HA 0.244 4.882 4.640 -0.004 0.000 0.211 126 D C 0.679 176.957 176.300 -0.037 0.000 1.114 126 D CA 0.369 54.347 54.000 -0.036 0.000 0.837 126 D CB 0.423 41.211 40.800 -0.019 0.000 0.984 126 D HN 0.246 nan 8.370 nan 0.000 0.505 127 K N 0.858 121.218 120.400 -0.066 0.000 2.164 127 K HA 0.362 4.680 4.320 -0.004 0.000 0.258 127 K C -0.187 176.361 176.600 -0.086 0.000 0.951 127 K CA -0.412 55.838 56.287 -0.061 0.000 0.844 127 K CB 2.368 34.820 32.500 -0.081 0.000 1.099 127 K HN -0.045 nan 8.250 nan 0.000 0.435 128 E N 3.620 123.798 120.200 -0.037 0.000 2.114 128 E HA 0.343 4.691 4.350 -0.004 0.000 0.266 128 E C -1.042 175.582 176.600 0.040 0.000 0.896 128 E CA -0.378 56.008 56.400 -0.023 0.000 0.750 128 E CB 0.656 30.380 29.700 0.039 0.000 1.121 128 E HN 0.381 nan 8.360 nan 0.000 0.413 129 L N 4.229 125.484 121.223 0.053 0.000 2.301 129 L HA 0.670 5.008 4.340 -0.004 0.000 0.264 129 L C -0.553 176.574 176.870 0.428 0.000 1.016 129 L CA -1.214 53.731 54.840 0.176 0.000 0.821 129 L CB 1.339 43.418 42.059 0.033 0.000 1.346 129 L HN 0.519 nan 8.230 nan 0.000 0.429 130 F N -1.450 118.675 119.950 0.292 0.000 2.613 130 F HA 0.846 5.371 4.527 -0.003 0.000 0.314 130 F C -0.654 175.075 175.800 -0.118 0.000 1.075 130 F CA -0.629 57.473 58.000 0.171 0.000 0.945 130 F CB 2.110 41.143 39.000 0.055 0.000 1.310 130 F HN 0.338 nan 8.300 nan 0.000 0.467 131 T N 0.970 115.438 114.554 -0.142 0.000 2.909 131 T HA 0.300 4.648 4.350 -0.004 0.000 0.299 131 T C -0.236 174.463 174.700 -0.001 0.000 1.073 131 T CA -0.556 61.265 62.100 -0.465 0.000 0.999 131 T CB 1.122 69.437 68.868 -0.921 0.000 1.098 131 T HN 0.902 nan 8.240 nan 0.000 0.477 132 N N 2.550 121.236 118.700 -0.023 0.000 2.236 132 N HA 0.050 4.788 4.740 -0.004 0.000 0.196 132 N C -0.164 175.421 175.510 0.125 0.000 1.114 132 N CA -0.343 52.785 53.050 0.131 0.000 0.859 132 N CB 0.183 38.733 38.487 0.104 0.000 0.982 132 N HN 0.294 nan 8.380 nan 0.000 0.493 133 R N 0.852 121.375 120.500 0.038 0.000 2.242 133 R HA 0.072 4.410 4.340 -0.004 0.000 0.334 133 R C 0.242 176.669 176.300 0.210 0.000 1.071 133 R CA -0.514 55.618 56.100 0.055 0.000 0.922 133 R CB -0.284 30.004 30.300 -0.021 0.000 1.023 133 R HN 0.223 nan 8.270 nan 0.000 0.458 134 W N 1.718 122.993 121.300 -0.040 0.000 2.392 134 W HA -0.080 4.580 4.660 0.000 0.000 0.279 134 W C 1.269 177.752 176.519 -0.059 0.000 1.225 134 W CA 0.285 57.606 57.345 -0.040 0.000 1.233 134 W CB -0.533 28.921 29.460 -0.010 0.000 1.122 134 W HN 0.494 nan 8.180 nan 0.000 0.561 135 N N 0.095 118.902 118.700 0.178 0.000 2.289 135 N HA -0.113 4.624 4.740 -0.004 0.000 0.184 135 N C 1.772 177.308 175.510 0.044 0.000 1.016 135 N CA 1.052 54.154 53.050 0.086 0.000 0.872 135 N CB -0.786 37.740 38.487 0.065 0.000 0.973 135 N HN 0.207 nan 8.380 nan 0.000 0.433 136 L N 0.873 122.128 121.223 0.053 0.000 2.395 136 L HA -0.071 4.267 4.340 -0.004 0.000 0.218 136 L C 2.174 179.012 176.870 -0.053 0.000 1.130 136 L CA 0.498 55.383 54.840 0.075 0.000 0.826 136 L CB -0.158 41.976 42.059 0.125 0.000 0.941 136 L HN 0.179 nan 8.230 nan 0.000 0.451 137 Q N -0.225 119.411 119.800 -0.272 0.000 2.002 137 Q HA -0.223 4.115 4.340 -0.004 0.000 0.204 137 Q C 2.423 178.140 176.000 -0.472 0.000 0.988 137 Q CA 2.191 57.514 55.803 -0.800 0.000 0.843 137 Q CB -0.291 27.977 28.738 -0.783 0.000 0.908 137 Q HN 0.585 nan 8.270 nan 0.000 0.420 138 S N 0.704 116.268 115.700 -0.226 0.000 2.402 138 S HA -0.068 4.400 4.470 -0.004 0.000 0.229 138 S C 2.022 176.583 174.600 -0.066 0.000 1.021 138 S CA 0.679 58.809 58.200 -0.115 0.000 0.974 138 S CB -0.476 62.675 63.200 -0.082 0.000 0.800 138 S HN 0.245 nan 8.310 nan 0.000 0.484 139 L N 0.615 121.801 121.223 -0.061 0.000 2.017 139 L HA -0.005 4.333 4.340 -0.004 0.000 0.208 139 L C 2.649 179.566 176.870 0.079 0.000 1.073 139 L CA 1.218 56.005 54.840 -0.089 0.000 0.745 139 L CB -0.701 41.290 42.059 -0.113 0.000 0.894 139 L HN 0.299 nan 8.230 nan 0.000 0.432 140 L N -0.684 120.678 121.223 0.231 0.000 2.141 140 L HA -0.203 4.135 4.340 -0.004 0.000 0.209 140 L C 2.515 179.566 176.870 0.300 0.000 1.094 140 L CA 0.590 55.656 54.840 0.376 0.000 0.763 140 L CB -0.291 42.058 42.059 0.483 0.000 0.908 140 L HN 0.236 nan 8.230 nan 0.000 0.437 141 L N -0.917 120.442 121.223 0.227 0.000 2.056 141 L HA -0.136 4.202 4.340 -0.004 0.000 0.207 141 L C 2.582 179.530 176.870 0.129 0.000 1.078 141 L CA 1.586 56.553 54.840 0.211 0.000 0.749 141 L CB -0.344 41.823 42.059 0.180 0.000 0.901 141 L HN 0.064 nan 8.230 nan 0.000 0.433 142 S N -0.199 115.547 115.700 0.075 0.000 2.370 142 S HA -0.182 4.286 4.470 -0.004 0.000 0.226 142 S C 2.098 176.737 174.600 0.066 0.000 1.033 142 S CA 1.170 59.393 58.200 0.038 0.000 1.011 142 S CB -0.606 62.578 63.200 -0.025 0.000 0.852 142 S HN 0.653 nan 8.310 nan 0.000 0.457 143 A N 1.092 123.981 122.820 0.116 0.000 1.933 143 A HA -0.193 4.125 4.320 -0.004 0.000 0.218 143 A C 2.099 179.763 177.584 0.133 0.000 1.175 143 A CA 1.721 53.859 52.037 0.169 0.000 0.628 143 A CB -0.643 18.562 19.000 0.342 0.000 0.814 143 A HN 0.583 nan 8.150 nan 0.000 0.444 144 Q N -0.354 119.528 119.800 0.138 0.000 2.046 144 Q HA -0.121 4.217 4.340 -0.004 0.000 0.200 144 Q C 1.964 178.015 176.000 0.086 0.000 0.975 144 Q CA 1.667 57.537 55.803 0.112 0.000 0.836 144 Q CB -0.225 28.594 28.738 0.135 0.000 0.896 144 Q HN 0.702 nan 8.270 nan 0.000 0.428 145 I N 0.703 121.322 120.570 0.081 0.000 2.252 145 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 145 I C 2.323 178.469 176.117 0.048 0.000 1.102 145 I CA 1.646 62.982 61.300 0.060 0.000 1.385 145 I CB -0.329 37.702 38.000 0.052 0.000 1.064 145 I HN 0.379 nan 8.210 nan 0.000 0.414 146 T N -1.884 112.699 114.554 0.049 0.000 3.148 146 T HA 0.211 4.559 4.350 -0.004 0.000 0.253 146 T C 1.474 176.200 174.700 0.043 0.000 1.134 146 T CA 0.398 62.521 62.100 0.039 0.000 1.051 146 T CB 0.116 69.004 68.868 0.033 0.000 0.959 146 T HN 0.542 nan 8.240 nan 0.000 0.525 147 G N 1.795 110.626 108.800 0.051 0.000 2.198 147 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.257 147 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.257 147 G C -0.020 174.909 174.900 0.049 0.000 1.042 147 G CA 0.235 45.362 45.100 0.045 0.000 0.791 147 G HN 0.597 nan 8.290 nan 0.000 0.502 148 M N 0.309 119.951 119.600 0.070 0.000 2.226 148 M HA 0.327 4.805 4.480 -0.004 0.000 0.324 148 M C 0.793 177.130 176.300 0.062 0.000 1.112 148 M CA 0.421 55.769 55.300 0.081 0.000 1.176 148 M CB 0.567 33.250 32.600 0.137 0.000 1.430 148 M HN 0.102 nan 8.290 nan 0.000 0.462 149 T N 2.407 116.987 114.554 0.043 0.000 2.771 149 T HA 0.480 4.828 4.350 -0.004 0.000 0.291 149 T C -0.411 174.280 174.700 -0.016 0.000 0.954 149 T CA -0.747 61.357 62.100 0.006 0.000 1.045 149 T CB 0.474 69.340 68.868 -0.003 0.000 0.917 149 T HN 0.530 nan 8.240 nan 0.000 0.484 150 V N 1.527 121.399 119.914 -0.069 0.000 2.715 150 V HA 0.828 4.946 4.120 -0.004 0.000 0.310 150 V C -0.192 175.792 176.094 -0.183 0.000 1.054 150 V CA -0.690 61.509 62.300 -0.170 0.000 0.928 150 V CB 2.028 33.703 31.823 -0.246 0.000 1.007 150 V HN 0.742 nan 8.190 nan 0.000 0.437 151 T N 5.568 119.993 114.554 -0.216 0.000 2.786 151 T HA 0.633 4.981 4.350 -0.004 0.000 0.283 151 T C -0.267 174.292 174.700 -0.235 0.000 0.992 151 T CA -0.025 61.964 62.100 -0.185 0.000 0.954 151 T CB 0.755 69.547 68.868 -0.127 0.000 0.934 151 T HN 0.640 nan 8.240 nan 0.000 0.440 152 I N 3.745 124.158 120.570 -0.262 0.000 2.336 152 I HA 0.351 4.519 4.170 -0.004 0.000 0.292 152 I C 0.242 176.243 176.117 -0.194 0.000 0.991 152 I CA -0.678 60.432 61.300 -0.317 0.000 1.227 152 I CB 1.126 38.790 38.000 -0.561 0.000 1.366 152 I HN 0.313 nan 8.210 nan 0.000 0.466 153 K N 4.471 124.804 120.400 -0.111 0.000 2.235 153 K HA 0.658 4.976 4.320 -0.004 0.000 0.266 153 K C -0.498 176.092 176.600 -0.017 0.000 0.980 153 K CA -0.494 55.758 56.287 -0.058 0.000 0.849 153 K CB 1.996 34.474 32.500 -0.036 0.000 1.098 153 K HN 0.540 nan 8.250 nan 0.000 0.445 154 T N 0.555 115.091 114.554 -0.029 0.000 2.977 154 T HA 0.082 4.430 4.350 -0.004 0.000 0.345 154 T C -0.196 174.491 174.700 -0.021 0.000 1.562 154 T CA -0.700 61.392 62.100 -0.013 0.000 1.090 154 T CB 1.119 69.987 68.868 0.000 0.000 1.383 154 T HN 0.693 nan 8.240 nan 0.000 0.484 155 N N 2.458 121.152 118.700 -0.010 0.000 2.416 155 N HA 0.210 4.948 4.740 -0.004 0.000 0.177 155 N C 0.868 176.393 175.510 0.026 0.000 1.036 155 N CA 0.946 54.000 53.050 0.007 0.000 0.901 155 N CB 0.173 38.666 38.487 0.010 0.000 0.976 155 N HN 0.625 nan 8.380 nan 0.000 0.444 156 A N 0.252 123.066 122.820 -0.010 0.000 3.215 156 A HA 0.274 4.592 4.320 -0.004 0.000 0.269 156 A C -0.182 177.261 177.584 -0.236 0.000 1.517 156 A CA -0.541 51.470 52.037 -0.043 0.000 1.221 156 A CB -1.024 17.917 19.000 -0.099 0.000 1.160 156 A HN 0.468 nan 8.150 nan 0.000 0.620 157 c N 3.139 121.710 118.600 -0.048 0.000 2.262 157 c HA 0.622 5.189 4.570 -0.004 0.000 0.413 157 c C -0.033 174.074 174.090 0.028 0.000 1.019 157 c CA -0.101 56.188 56.329 -0.067 0.000 1.320 157 c CB -2.419 40.078 42.510 -0.021 0.000 1.657 157 c HN 0.877 nan 8.230 nan 0.000 0.510 158 H N 1.256 120.328 119.070 0.004 0.000 3.024 158 H HA 0.379 4.933 4.556 -0.004 0.000 0.324 158 H C -0.868 174.479 175.328 0.032 0.000 1.347 158 H CA -0.894 55.162 56.048 0.014 0.000 1.182 158 H CB -0.178 29.596 29.762 0.019 0.000 1.889 158 H HN 0.207 nan 8.280 nan 0.000 0.528 159 N N 0.678 119.478 118.700 0.167 0.000 2.359 159 N HA 0.247 4.985 4.740 -0.004 0.000 0.261 159 N C 1.252 176.884 175.510 0.203 0.000 1.267 159 N CA 2.152 55.279 53.050 0.130 0.000 0.864 159 N CB 0.835 39.390 38.487 0.113 0.000 1.063 159 N HN 1.131 nan 8.380 nan 0.000 0.474 160 G N 0.850 109.750 108.800 0.167 0.000 2.176 160 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.253 160 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.253 160 G C 0.553 175.613 174.900 0.267 0.000 0.979 160 G CA 0.104 45.358 45.100 0.258 0.000 0.641 160 G HN 0.864 nan 8.290 nan 0.000 0.530 161 G N -0.218 108.538 108.800 -0.072 0.000 2.606 161 G HA2 0.642 4.600 3.960 -0.004 0.000 0.252 161 G HA3 0.642 4.600 3.960 -0.004 0.000 0.252 161 G C 0.467 175.216 174.900 -0.252 0.000 1.206 161 G CA 0.965 45.874 45.100 -0.318 0.000 0.861 161 G HN 1.377 nan 8.290 nan 0.000 0.561 162 T N -2.086 112.241 114.554 -0.377 0.000 2.952 162 T HA 0.767 5.114 4.350 -0.004 0.000 0.286 162 T C -0.501 174.095 174.700 -0.173 0.000 1.024 162 T CA -0.701 61.046 62.100 -0.588 0.000 1.029 162 T CB 1.489 69.911 68.868 -0.743 0.000 1.094 162 T HN 1.118 nan 8.240 nan 0.000 0.515 163 F N -1.014 118.746 119.950 -0.316 0.000 2.686 163 F HA 0.721 5.246 4.527 -0.003 0.000 0.311 163 F C 0.012 175.737 175.800 -0.126 0.000 1.128 163 F CA -0.573 57.319 58.000 -0.181 0.000 0.946 163 F CB 1.511 40.424 39.000 -0.145 0.000 1.336 163 F HN 0.676 nan 8.300 nan 0.000 0.457 164 S N -1.325 114.356 115.700 -0.032 0.000 2.976 164 S HA 0.307 4.775 4.470 -0.004 0.000 0.252 164 S C -0.737 173.899 174.600 0.061 0.000 0.940 164 S CA -0.297 57.843 58.200 -0.099 0.000 1.283 164 S CB -0.235 62.899 63.200 -0.109 0.000 1.194 164 S HN 0.792 nan 8.310 nan 0.000 0.662 165 E N 1.113 121.421 120.200 0.180 0.000 2.241 165 E HA 0.633 4.981 4.350 -0.004 0.000 0.263 165 E C -1.711 174.945 176.600 0.093 0.000 0.882 165 E CA -0.565 55.901 56.400 0.110 0.000 0.769 165 E CB 2.117 31.850 29.700 0.054 0.000 1.185 165 E HN 0.244 nan 8.360 nan 0.000 0.415 166 V N 4.905 124.824 119.914 0.009 0.000 2.888 166 V HA 0.486 4.604 4.120 -0.004 0.000 0.309 166 V C -0.431 175.481 176.094 -0.302 0.000 1.114 166 V CA -0.776 61.401 62.300 -0.204 0.000 0.940 166 V CB 2.023 33.648 31.823 -0.331 0.000 1.021 166 V HN 0.638 nan 8.190 nan 0.000 0.426 167 I N 3.647 124.005 120.570 -0.354 0.000 2.362 167 I HA 0.482 4.649 4.170 -0.004 0.000 0.289 167 I C -1.158 174.748 176.117 -0.351 0.000 0.994 167 I CA -0.217 60.946 61.300 -0.229 0.000 1.158 167 I CB 1.418 39.356 38.000 -0.103 0.000 1.315 167 I HN 0.445 nan 8.210 nan 0.000 0.451 168 F N 5.841 125.799 119.950 0.014 0.000 2.385 168 F HA 0.533 5.057 4.527 -0.005 0.000 0.360 168 F C 0.689 176.494 175.800 0.008 0.000 1.122 168 F CA -0.492 57.516 58.000 0.013 0.000 1.090 168 F CB 0.794 39.807 39.000 0.021 0.000 1.150 168 F HN 0.341 nan 8.300 nan 0.000 0.472 169 R N 0.000 120.583 120.500 0.139 0.000 2.786 169 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 169 R CA 0.000 56.151 56.100 0.086 0.000 0.921 169 R CB 0.000 30.322 30.300 0.037 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535