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 1vsy_1_3 DATA FIRST_RESID 79 DATA SEQUENCE TSLLNERLQH YTLDYVSDRA QHMKNIYDPS SRWFSRSVRP EFPIEEFLPY DATA SEQUENCE KTESHEDQAK YLCHVLVNLY IAISSL 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 79 T HA 0.000 nan 4.350 nan 0.000 0.000 79 T C 0.000 174.702 174.700 0.003 0.000 0.000 79 T CA 0.000 62.103 62.100 0.005 0.000 0.000 79 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 80 S N 0.857 116.555 115.700 -0.004 0.000 2.568 80 S HA 0.256 4.726 4.470 -0.000 0.000 0.232 80 S C 1.623 176.213 174.600 -0.017 0.000 0.975 80 S CA -0.089 58.107 58.200 -0.008 0.000 0.949 80 S CB -0.024 63.172 63.200 -0.007 0.000 0.829 80 S HN 0.395 nan 8.310 nan 0.000 0.479 81 L N 1.425 122.637 121.223 -0.019 0.000 2.187 81 L HA 0.147 4.487 4.340 -0.000 0.000 0.213 81 L C 1.882 178.724 176.870 -0.047 0.000 1.100 81 L CA 1.456 56.275 54.840 -0.035 0.000 0.765 81 L CB -0.672 41.368 42.059 -0.031 0.000 0.904 81 L HN 0.542 nan 8.230 nan 0.000 0.437 82 L N -0.568 120.638 121.223 -0.028 0.000 2.017 82 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 82 L C 2.139 178.988 176.870 -0.036 0.000 1.073 82 L CA 1.479 56.302 54.840 -0.028 0.000 0.745 82 L CB -0.405 41.661 42.059 0.011 0.000 0.894 82 L HN 0.429 nan 8.230 nan 0.000 0.432 83 N N 0.107 118.790 118.700 -0.027 0.000 2.381 83 N HA -0.195 4.545 4.740 -0.000 0.000 0.182 83 N C 1.393 176.884 175.510 -0.032 0.000 1.025 83 N CA 1.491 54.527 53.050 -0.025 0.000 0.888 83 N CB -0.005 38.474 38.487 -0.014 0.000 0.965 83 N HN 0.670 nan 8.380 nan 0.000 0.438 84 E N 0.490 120.661 120.200 -0.048 0.000 2.400 84 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 84 E C 1.671 178.208 176.600 -0.106 0.000 1.012 84 E CA 0.006 56.371 56.400 -0.059 0.000 0.875 84 E CB 0.018 29.683 29.700 -0.057 0.000 0.859 84 E HN 0.159 nan 8.360 nan 0.000 0.498 85 R N 0.696 121.111 120.500 -0.142 0.000 2.075 85 R HA 0.085 4.425 4.340 -0.000 0.000 0.226 85 R C 2.372 178.543 176.300 -0.215 0.000 1.114 85 R CA 0.917 56.860 56.100 -0.262 0.000 0.972 85 R CB -0.232 29.933 30.300 -0.223 0.000 0.869 85 R HN 0.185 nan 8.270 nan 0.000 0.437 86 L N 0.723 121.906 121.223 -0.068 0.000 2.131 86 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 86 L C 2.564 179.442 176.870 0.013 0.000 1.092 86 L CA 1.359 56.198 54.840 -0.003 0.000 0.759 86 L CB -0.368 41.671 42.059 -0.033 0.000 0.903 86 L HN 0.258 nan 8.230 nan 0.000 0.435 87 Q N -1.017 118.780 119.800 -0.004 0.000 2.167 87 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 87 Q C 2.009 178.017 176.000 0.013 0.000 0.970 87 Q CA 1.614 57.432 55.803 0.025 0.000 0.855 87 Q CB 0.001 28.746 28.738 0.012 0.000 0.911 87 Q HN 0.603 nan 8.270 nan 0.000 0.438 88 H N -1.431 117.544 119.070 -0.159 0.000 2.448 88 H HA -0.021 4.535 4.556 0.000 0.000 0.292 88 H C 0.679 175.943 175.328 -0.107 0.000 1.035 88 H CA 0.866 56.793 56.048 -0.202 0.000 1.349 88 H CB 0.275 29.813 29.762 -0.374 0.000 1.425 88 H HN 0.228 nan 8.280 nan 0.000 0.539 89 Y N 0.489 120.862 120.300 0.122 0.000 2.462 89 Y HA 0.053 4.603 4.550 -0.000 0.000 0.293 89 Y C 0.395 176.316 175.900 0.036 0.000 1.195 89 Y CA 0.047 58.188 58.100 0.068 0.000 1.276 89 Y CB 0.381 38.858 38.460 0.029 0.000 1.082 89 Y HN 0.141 nan 8.280 nan 0.000 0.514 90 T N 0.284 114.939 114.554 0.168 0.000 3.996 90 T HA -0.243 4.107 4.350 -0.000 0.000 0.348 90 T C 0.432 175.262 174.700 0.218 0.000 0.757 90 T CA 0.823 63.035 62.100 0.185 0.000 1.898 90 T CB -1.839 67.119 68.868 0.150 0.000 1.861 90 T HN 0.451 nan 8.240 nan 0.000 0.821 91 L N 0.312 121.560 121.223 0.042 0.000 2.857 91 L HA 0.214 4.554 4.340 -0.000 0.000 0.249 91 L C 0.464 177.020 176.870 -0.524 0.000 1.172 91 L CA -0.336 54.287 54.840 -0.361 0.000 0.980 91 L CB 0.260 42.187 42.059 -0.220 0.000 1.299 91 L HN 0.280 nan 8.230 nan 0.000 0.535 92 D N -0.375 119.945 120.400 -0.133 0.000 2.455 92 D HA 0.012 4.652 4.640 -0.000 0.000 0.234 92 D C -0.263 175.876 176.300 -0.268 0.000 1.224 92 D CA 0.048 53.993 54.000 -0.092 0.000 0.999 92 D CB -0.332 40.534 40.800 0.110 0.000 1.072 92 D HN 0.110 nan 8.370 nan 0.000 0.514 93 Y N 0.725 120.776 120.300 -0.416 0.000 2.301 93 Y HA 0.211 4.761 4.550 -0.000 0.000 0.328 93 Y C 1.037 176.594 175.900 -0.572 0.000 1.242 93 Y CA -1.652 55.989 58.100 -0.765 0.000 1.323 93 Y CB 1.100 39.216 38.460 -0.574 0.000 1.266 93 Y HN 0.096 nan 8.280 nan 0.000 0.527 94 V N 1.772 121.408 119.914 -0.463 0.000 2.434 94 V HA -0.128 3.992 4.120 -0.000 0.000 0.281 94 V C 0.946 177.037 176.094 -0.006 0.000 1.005 94 V CA 0.365 62.562 62.300 -0.172 0.000 1.089 94 V CB 0.110 31.881 31.823 -0.087 0.000 0.978 94 V HN 1.020 nan 8.190 nan 0.000 0.474 95 S N 2.058 117.764 115.700 0.010 0.000 2.441 95 S HA -0.213 4.257 4.470 -0.000 0.000 0.242 95 S C 0.645 175.316 174.600 0.118 0.000 1.018 95 S CA 1.198 59.423 58.200 0.041 0.000 0.988 95 S CB -0.466 62.738 63.200 0.006 0.000 0.778 95 S HN 0.902 nan 8.310 nan 0.000 0.498 96 D N 0.722 121.167 120.400 0.075 0.000 2.249 96 D HA 0.315 4.955 4.640 -0.000 0.000 0.246 96 D C 0.942 177.222 176.300 -0.033 0.000 1.114 96 D CA -0.662 53.366 54.000 0.046 0.000 0.854 96 D CB 1.037 41.853 40.800 0.026 0.000 1.132 96 D HN 0.078 nan 8.370 nan 0.000 0.461 97 R N 3.380 123.834 120.500 -0.077 0.000 2.073 97 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 97 R C 1.884 178.105 176.300 -0.132 0.000 1.134 97 R CA 1.596 57.543 56.100 -0.256 0.000 0.952 97 R CB -0.263 29.940 30.300 -0.161 0.000 0.850 97 R HN 0.588 nan 8.270 nan 0.000 0.433 98 A N 0.685 123.469 122.820 -0.060 0.000 1.882 98 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 98 A C 2.045 179.615 177.584 -0.024 0.000 1.253 98 A CA 2.140 54.157 52.037 -0.032 0.000 0.664 98 A CB -0.807 18.186 19.000 -0.012 0.000 0.838 98 A HN 0.570 nan 8.150 nan 0.000 0.460 99 Q N -2.809 116.987 119.800 -0.007 0.000 2.424 99 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 99 Q C 1.804 177.812 176.000 0.014 0.000 0.933 99 Q CA 0.860 56.674 55.803 0.019 0.000 0.929 99 Q CB 0.009 28.776 28.738 0.049 0.000 1.037 99 Q HN 0.925 nan 8.270 nan 0.000 0.511 100 H N -0.178 118.794 119.070 -0.164 0.000 2.363 100 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 100 H C 1.529 176.720 175.328 -0.229 0.000 1.074 100 H CA 1.620 57.508 56.048 -0.266 0.000 1.354 100 H CB 0.244 29.683 29.762 -0.540 0.000 1.397 100 H HN 0.136 nan 8.280 nan 0.000 0.516 101 M N 0.137 119.577 119.600 -0.266 0.000 2.630 101 M HA -0.032 4.448 4.480 -0.000 0.000 0.254 101 M C 1.557 177.852 176.300 -0.007 0.000 1.092 101 M CA 0.993 56.173 55.300 -0.199 0.000 1.087 101 M CB -0.100 32.459 32.600 -0.069 0.000 1.453 101 M HN 0.306 nan 8.290 nan 0.000 0.509 102 K N 0.203 120.596 120.400 -0.012 0.000 2.099 102 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 102 K C 1.699 178.340 176.600 0.068 0.000 1.047 102 K CA 0.609 56.937 56.287 0.069 0.000 0.963 102 K CB 0.026 32.555 32.500 0.048 0.000 0.759 102 K HN 0.151 nan 8.250 nan 0.000 0.451 103 N N 1.791 120.503 118.700 0.021 0.000 2.061 103 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 103 N C 1.678 177.214 175.510 0.044 0.000 1.030 103 N CA 1.064 54.167 53.050 0.089 0.000 0.856 103 N CB -0.209 38.400 38.487 0.203 0.000 1.023 103 N HN 0.119 nan 8.380 nan 0.000 0.424 104 I N -0.528 119.907 120.570 -0.225 0.000 2.567 104 I HA -0.258 3.912 4.170 -0.000 0.000 0.257 104 I C 0.437 176.400 176.117 -0.257 0.000 1.184 104 I CA 1.170 62.249 61.300 -0.368 0.000 1.451 104 I CB 0.032 37.551 38.000 -0.800 0.000 1.089 104 I HN 0.228 nan 8.210 nan 0.000 0.441 105 Y N -1.408 118.958 120.300 0.110 0.000 2.584 105 Y HA 0.192 4.742 4.550 -0.000 0.000 0.254 105 Y C 0.124 176.139 175.900 0.191 0.000 1.177 105 Y CA -0.730 57.488 58.100 0.195 0.000 1.216 105 Y CB 0.245 38.755 38.460 0.084 0.000 1.172 105 Y HN -0.007 nan 8.280 nan 0.000 0.529 106 D N 0.846 121.374 120.400 0.213 0.000 2.412 106 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 106 D C -2.061 174.005 176.300 -0.390 0.000 1.093 106 D CA -2.582 51.401 54.000 -0.028 0.000 0.850 106 D CB 1.626 42.433 40.800 0.013 0.000 1.046 106 D HN -0.087 nan 8.370 nan 0.000 0.507 107 P HA -0.130 nan 4.420 nan 0.000 0.216 107 P C 0.830 177.727 177.300 -0.672 0.000 1.150 107 P CA 1.000 63.205 63.100 -1.493 0.000 0.837 107 P CB 0.107 31.292 31.700 -0.859 0.000 0.786 108 S N -2.696 112.791 115.700 -0.355 0.000 2.671 108 S HA 0.144 4.614 4.470 -0.000 0.000 0.220 108 S C 0.937 175.446 174.600 -0.151 0.000 0.951 108 S CA -0.351 57.729 58.200 -0.200 0.000 0.932 108 S CB -0.749 62.369 63.200 -0.137 0.000 0.777 108 S HN -0.017 nan 8.310 nan 0.000 0.508 109 S N 0.769 116.382 115.700 -0.145 0.000 2.672 109 S HA 0.405 4.875 4.470 -0.000 0.000 0.276 109 S C 1.116 175.627 174.600 -0.149 0.000 1.207 109 S CA -0.840 57.306 58.200 -0.089 0.000 1.002 109 S CB 1.108 64.334 63.200 0.044 0.000 0.998 109 S HN 0.412 nan 8.310 nan 0.000 0.542 110 R N 1.084 121.353 120.500 -0.385 0.000 2.148 110 R HA 0.047 4.387 4.340 -0.000 0.000 0.223 110 R C 0.039 176.042 176.300 -0.496 0.000 1.088 110 R CA 0.847 56.571 56.100 -0.626 0.000 0.985 110 R CB 0.038 29.631 30.300 -1.177 0.000 0.880 110 R HN 0.739 nan 8.270 nan 0.000 0.451 111 W N 0.497 121.900 121.300 0.172 0.000 2.410 111 W HA 0.158 4.818 4.660 -0.000 0.000 0.400 111 W C -0.394 176.245 176.519 0.200 0.000 0.777 111 W CA -1.333 56.146 57.345 0.223 0.000 2.632 111 W CB -0.619 29.039 29.460 0.329 0.000 1.504 111 W HN -0.154 nan 8.180 nan 0.000 0.757 112 F N 1.806 121.829 119.950 0.122 0.000 2.602 112 F HA 0.023 4.550 4.527 0.000 0.000 0.385 112 F C 0.991 176.826 175.800 0.057 0.000 1.063 112 F CA 0.837 58.871 58.000 0.057 0.000 1.233 112 F CB 0.964 39.981 39.000 0.028 0.000 1.067 112 F HN -0.213 nan 8.300 nan 0.000 0.564 113 S N 4.710 120.289 115.700 -0.201 0.000 2.882 113 S HA 0.345 4.815 4.470 -0.000 0.000 0.258 113 S C 0.136 174.502 174.600 -0.390 0.000 1.081 113 S CA -0.288 57.749 58.200 -0.272 0.000 0.886 113 S CB 0.706 63.816 63.200 -0.150 0.000 0.855 113 S HN 0.560 nan 8.310 nan 0.000 0.467 114 R N 0.702 120.985 120.500 -0.361 0.000 2.771 114 R HA 0.415 4.755 4.340 -0.000 0.000 0.274 114 R C 0.170 176.513 176.300 0.073 0.000 0.987 114 R CA 0.072 56.084 56.100 -0.147 0.000 0.908 114 R CB 1.721 32.068 30.300 0.077 0.000 1.213 114 R HN 0.278 nan 8.270 nan 0.000 0.468 115 S N -0.455 115.318 115.700 0.121 0.000 2.503 115 S HA 0.121 4.591 4.470 -0.000 0.000 0.217 115 S C 0.550 175.289 174.600 0.233 0.000 0.999 115 S CA -0.081 58.301 58.200 0.303 0.000 0.914 115 S CB 0.498 63.852 63.200 0.257 0.000 0.782 115 S HN 0.193 nan 8.310 nan 0.000 0.520 116 V N 1.946 121.968 119.914 0.179 0.000 2.588 116 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 116 V C -0.174 175.908 176.094 -0.019 0.000 1.042 116 V CA -0.984 61.353 62.300 0.062 0.000 0.877 116 V CB 1.831 33.681 31.823 0.045 0.000 0.996 116 V HN 0.280 nan 8.190 nan 0.000 0.425 117 R N 4.817 125.154 120.500 -0.271 0.000 2.347 117 R HA 0.344 4.684 4.340 -0.000 0.000 0.304 117 R C -2.365 173.850 176.300 -0.140 0.000 1.072 117 R CA -1.359 54.458 56.100 -0.471 0.000 0.980 117 R CB 0.845 30.800 30.300 -0.575 0.000 0.986 117 R HN 0.465 nan 8.270 nan 0.000 0.448 118 P HA -0.036 nan 4.420 nan 0.000 0.264 118 P C -0.231 177.098 177.300 0.047 0.000 1.193 118 P CA 0.198 63.319 63.100 0.035 0.000 0.763 118 P CB 0.696 32.432 31.700 0.060 0.000 0.810 119 E N 1.258 121.506 120.200 0.081 0.000 2.208 119 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 119 E C 0.057 176.797 176.600 0.233 0.000 0.988 119 E CA 0.995 57.459 56.400 0.107 0.000 0.828 119 E CB -0.001 29.746 29.700 0.077 0.000 0.763 119 E HN 0.366 nan 8.360 nan 0.000 0.478 120 F N 2.015 121.991 119.950 0.044 0.000 2.552 120 F HA 0.312 4.839 4.527 -0.000 0.000 0.369 120 F C -2.624 173.244 175.800 0.114 0.000 1.112 120 F CA -3.526 54.517 58.000 0.071 0.000 1.129 120 F CB 1.243 40.235 39.000 -0.013 0.000 1.360 120 F HN -0.261 nan 8.300 nan 0.000 0.473 121 P HA 0.287 nan 4.420 nan 0.000 0.247 121 P C 1.301 178.515 177.300 -0.144 0.000 1.756 121 P CA 0.041 63.117 63.100 -0.041 0.000 1.117 121 P CB 0.124 31.837 31.700 0.022 0.000 1.869 122 I N 0.813 121.158 120.570 -0.376 0.000 2.208 122 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 122 I C 1.648 177.690 176.117 -0.125 0.000 1.097 122 I CA 1.548 62.581 61.300 -0.446 0.000 1.363 122 I CB -0.535 37.193 38.000 -0.452 0.000 1.051 122 I HN 0.211 nan 8.210 nan 0.000 0.413 123 E N 0.930 121.064 120.200 -0.111 0.000 2.331 123 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 123 E C 1.928 178.450 176.600 -0.131 0.000 1.008 123 E CA 0.882 57.217 56.400 -0.107 0.000 0.843 123 E CB -0.113 29.534 29.700 -0.088 0.000 0.761 123 E HN 0.520 nan 8.360 nan 0.000 0.507 124 E N -0.868 119.256 120.200 -0.127 0.000 2.216 124 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 124 E C 1.042 177.473 176.600 -0.282 0.000 0.988 124 E CA 0.429 56.692 56.400 -0.229 0.000 0.834 124 E CB -0.013 29.501 29.700 -0.310 0.000 0.772 124 E HN 0.305 nan 8.360 nan 0.000 0.479 125 F N 0.971 120.841 119.950 -0.133 0.000 2.661 125 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 125 F C 0.817 176.557 175.800 -0.099 0.000 1.137 125 F CA 0.057 58.010 58.000 -0.079 0.000 1.454 125 F CB -0.001 38.979 39.000 -0.033 0.000 1.103 125 F HN -0.122 nan 8.300 nan 0.000 0.577 126 L N 2.414 123.610 121.223 -0.044 0.000 2.525 126 L HA -0.032 4.308 4.340 -0.000 0.000 0.278 126 L C -1.314 175.428 176.870 -0.214 0.000 1.218 126 L CA -1.115 53.588 54.840 -0.228 0.000 0.878 126 L CB 0.169 41.879 42.059 -0.582 0.000 1.127 126 L HN -0.108 nan 8.230 nan 0.000 0.492 127 P HA 0.040 nan 4.420 nan 0.000 0.255 127 P C -1.142 176.252 177.300 0.158 0.000 1.301 127 P CA 0.511 63.656 63.100 0.076 0.000 0.817 127 P CB -0.084 31.716 31.700 0.167 0.000 1.259 128 Y N -3.259 117.044 120.300 0.005 0.000 2.705 128 Y HA 0.736 5.286 4.550 0.000 0.000 0.332 128 Y C -0.171 175.724 175.900 -0.008 0.000 1.157 128 Y CA -2.160 55.939 58.100 -0.002 0.000 1.091 128 Y CB 0.690 39.149 38.460 -0.002 0.000 1.301 128 Y HN -0.513 nan 8.280 nan 0.000 0.488 129 K N 1.614 122.094 120.400 0.132 0.000 2.297 129 K HA 0.366 4.686 4.320 -0.000 0.000 0.286 129 K C -0.495 176.148 176.600 0.072 0.000 1.053 129 K CA -0.169 56.141 56.287 0.038 0.000 0.940 129 K CB 0.965 33.494 32.500 0.047 0.000 1.019 129 K HN 0.761 nan 8.250 nan 0.000 0.475 130 T N 2.160 116.695 114.554 -0.032 0.000 2.748 130 T HA 0.005 4.355 4.350 -0.000 0.000 0.304 130 T C 0.278 174.998 174.700 0.034 0.000 1.041 130 T CA -0.850 61.249 62.100 -0.001 0.000 1.033 130 T CB 0.295 69.134 68.868 -0.047 0.000 0.995 130 T HN 0.587 nan 8.240 nan 0.000 0.536 131 E N 0.635 120.854 120.200 0.032 0.000 2.425 131 E HA 0.073 4.423 4.350 -0.000 0.000 0.258 131 E C -0.427 176.183 176.600 0.018 0.000 1.151 131 E CA -0.322 56.088 56.400 0.017 0.000 0.958 131 E CB 0.212 29.910 29.700 -0.004 0.000 0.968 131 E HN 0.399 nan 8.360 nan 0.000 0.451 132 S N 1.525 117.223 115.700 -0.002 0.000 2.549 132 S HA -0.045 4.425 4.470 -0.000 0.000 0.286 132 S C 1.240 175.814 174.600 -0.043 0.000 1.314 132 S CA -0.120 58.067 58.200 -0.022 0.000 1.062 132 S CB 0.069 63.210 63.200 -0.098 0.000 0.865 132 S HN 0.664 nan 8.310 nan 0.000 0.498 133 H N 2.364 121.396 119.070 -0.062 0.000 2.457 133 H HA -0.053 4.503 4.556 -0.000 0.000 0.297 133 H C 1.220 176.516 175.328 -0.054 0.000 1.092 133 H CA 1.520 57.511 56.048 -0.094 0.000 1.309 133 H CB -0.087 29.539 29.762 -0.227 0.000 1.382 133 H HN 0.721 nan 8.280 nan 0.000 0.535 134 E N 0.769 120.515 120.200 -0.756 0.000 2.047 134 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 134 E C 1.737 178.252 176.600 -0.141 0.000 0.987 134 E CA 0.983 57.130 56.400 -0.422 0.000 0.799 134 E CB 0.095 29.536 29.700 -0.431 0.000 0.752 134 E HN 0.500 nan 8.360 nan 0.000 0.449 135 D N 0.889 121.224 120.400 -0.109 0.000 2.144 135 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 135 D C 1.950 178.274 176.300 0.040 0.000 0.984 135 D CA 0.942 54.928 54.000 -0.024 0.000 0.834 135 D CB -0.188 40.595 40.800 -0.028 0.000 0.955 135 D HN 0.218 nan 8.370 nan 0.000 0.465 136 Q N 0.260 120.090 119.800 0.049 0.000 2.096 136 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 136 Q C 2.200 178.297 176.000 0.162 0.000 0.982 136 Q CA 1.549 57.420 55.803 0.113 0.000 0.850 136 Q CB -0.107 28.704 28.738 0.123 0.000 0.901 136 Q HN 0.243 nan 8.270 nan 0.000 0.422 137 A N 1.374 124.278 122.820 0.139 0.000 1.873 137 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 137 A C 1.886 179.511 177.584 0.070 0.000 1.186 137 A CA 1.417 53.504 52.037 0.084 0.000 0.616 137 A CB -0.305 18.669 19.000 -0.043 0.000 0.823 137 A HN 0.184 nan 8.150 nan 0.000 0.442 138 K N -1.873 118.572 120.400 0.075 0.000 2.160 138 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 138 K C 1.893 178.616 176.600 0.204 0.000 1.047 138 K CA 1.915 58.271 56.287 0.115 0.000 0.930 138 K CB -0.321 32.233 32.500 0.090 0.000 0.720 138 K HN 0.655 nan 8.250 nan 0.000 0.450 139 Y N 0.775 121.116 120.300 0.069 0.000 2.201 139 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 139 Y C 1.946 177.894 175.900 0.081 0.000 1.119 139 Y CA 0.603 58.749 58.100 0.076 0.000 1.127 139 Y CB -0.314 38.169 38.460 0.039 0.000 1.019 139 Y HN -0.096 nan 8.280 nan 0.000 0.514 140 L N 0.027 121.332 121.223 0.136 0.000 2.263 140 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 140 L C 2.290 179.115 176.870 -0.076 0.000 1.111 140 L CA 1.639 56.488 54.840 0.016 0.000 0.773 140 L CB -1.387 40.714 42.059 0.070 0.000 0.906 140 L HN 0.566 nan 8.230 nan 0.000 0.439 141 C N -1.128 118.160 119.300 -0.020 0.000 2.518 141 C HA -0.113 4.347 4.460 -0.000 0.000 0.279 141 C C 2.747 177.690 174.990 -0.078 0.000 1.279 141 C CA 0.431 59.440 59.018 -0.016 0.000 1.703 141 C CB -0.874 26.901 27.740 0.059 0.000 2.072 141 C HN 0.647 nan 8.230 nan 0.000 0.487 142 H N -0.262 118.738 119.070 -0.116 0.000 2.489 142 H HA -0.080 4.476 4.556 -0.000 0.000 0.293 142 H C 2.131 177.341 175.328 -0.197 0.000 1.066 142 H CA 1.862 57.826 56.048 -0.139 0.000 1.305 142 H CB 0.065 29.733 29.762 -0.157 0.000 1.386 142 H HN 0.401 nan 8.280 nan 0.000 0.551 143 V N 0.854 120.649 119.914 -0.199 0.000 2.283 143 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 143 V C 2.760 178.777 176.094 -0.129 0.000 1.039 143 V CA 1.022 63.205 62.300 -0.196 0.000 1.016 143 V CB -0.535 31.145 31.823 -0.239 0.000 0.650 143 V HN 0.262 nan 8.190 nan 0.000 0.449 144 L N -0.255 120.862 121.223 -0.178 0.000 2.042 144 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 144 L C 2.496 179.314 176.870 -0.088 0.000 1.076 144 L CA 1.234 55.927 54.840 -0.245 0.000 0.749 144 L CB -0.584 41.087 42.059 -0.647 0.000 0.893 144 L HN 0.202 nan 8.230 nan 0.000 0.432 145 V N -0.085 119.821 119.914 -0.013 0.000 2.307 145 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 145 V C 2.162 178.314 176.094 0.097 0.000 1.045 145 V CA 1.771 64.124 62.300 0.088 0.000 1.024 145 V CB -0.589 31.238 31.823 0.007 0.000 0.651 145 V HN 0.502 nan 8.190 nan 0.000 0.449 146 N N -0.107 118.611 118.700 0.030 0.000 2.331 146 N HA -0.094 4.646 4.740 -0.000 0.000 0.180 146 N C 1.708 177.230 175.510 0.020 0.000 1.019 146 N CA 1.015 54.083 53.050 0.029 0.000 0.881 146 N CB -0.119 38.376 38.487 0.013 0.000 0.972 146 N HN 0.350 nan 8.380 nan 0.000 0.435 147 L N 0.592 121.823 121.223 0.014 0.000 2.093 147 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 147 L C 2.180 179.070 176.870 0.033 0.000 1.085 147 L CA 1.426 56.270 54.840 0.007 0.000 0.755 147 L CB -0.980 41.072 42.059 -0.011 0.000 0.904 147 L HN 0.109 nan 8.230 nan 0.000 0.435 148 Y N 0.017 120.303 120.300 -0.024 0.000 2.145 148 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 148 Y C 2.268 178.165 175.900 -0.005 0.000 1.145 148 Y CA 2.122 60.220 58.100 -0.004 0.000 1.148 148 Y CB -0.362 38.113 38.460 0.024 0.000 0.981 148 Y HN 0.228 nan 8.280 nan 0.000 0.507 149 I N 0.459 120.972 120.570 -0.094 0.000 2.127 149 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 149 I C 2.759 178.768 176.117 -0.180 0.000 1.075 149 I CA 1.411 62.607 61.300 -0.173 0.000 1.334 149 I CB -0.963 37.027 38.000 -0.017 0.000 1.040 149 I HN 0.351 nan 8.210 nan 0.000 0.405 150 A N 1.144 123.904 122.820 -0.100 0.000 1.892 150 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 150 A C 2.279 179.802 177.584 -0.102 0.000 1.188 150 A CA 1.846 53.836 52.037 -0.078 0.000 0.631 150 A CB -0.972 18.002 19.000 -0.043 0.000 0.822 150 A HN 0.458 nan 8.150 nan 0.000 0.447 151 I N 0.504 120.999 120.570 -0.125 0.000 2.676 151 I HA -0.145 4.025 4.170 -0.000 0.000 0.259 151 I C 2.211 178.232 176.117 -0.159 0.000 1.194 151 I CA 1.351 62.582 61.300 -0.114 0.000 1.473 151 I CB -0.134 37.819 38.000 -0.078 0.000 1.096 151 I HN 0.470 nan 8.210 nan 0.000 0.443 152 S N -0.821 114.714 115.700 -0.274 0.000 2.556 152 S HA 0.061 4.531 4.470 -0.000 0.000 0.216 152 S C 1.679 176.173 174.600 -0.177 0.000 0.970 152 S CA 0.287 58.322 58.200 -0.276 0.000 0.912 152 S CB -0.070 62.818 63.200 -0.520 0.000 0.790 152 S HN 0.449 nan 8.310 nan 0.000 0.504 153 S N 1.596 117.210 115.700 -0.143 0.000 2.502 153 S HA 0.520 4.990 4.470 -0.000 0.000 0.228 153 S C 0.456 175.018 174.600 -0.063 0.000 1.061 153 S CA -0.013 58.132 58.200 -0.091 0.000 0.935 153 S CB -0.578 62.574 63.200 -0.079 0.000 0.809 153 S HN 0.624 nan 8.310 nan 0.000 0.510 154 L N 0.000 121.187 121.223 -0.061 0.000 2.949 154 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 154 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 154 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502