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 3l5q_1_E 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 0.006 0.000 0.000 79 T CB 0.000 68.868 68.868 0.000 0.000 0.000 80 S N 0.828 116.526 115.700 -0.003 0.000 2.593 80 S HA 0.256 4.726 4.470 0.000 0.000 0.236 80 S C 1.610 176.200 174.600 -0.016 0.000 0.991 80 S CA -0.097 58.099 58.200 -0.007 0.000 0.963 80 S CB -0.013 63.183 63.200 -0.007 0.000 0.865 80 S HN 0.389 nan 8.310 nan 0.000 0.488 81 L N 1.416 122.628 121.223 -0.018 0.000 2.187 81 L HA 0.174 4.514 4.340 0.000 0.000 0.213 81 L C 1.880 178.723 176.870 -0.045 0.000 1.100 81 L CA 1.416 56.236 54.840 -0.033 0.000 0.765 81 L CB -0.677 41.364 42.059 -0.030 0.000 0.904 81 L HN 0.537 nan 8.230 nan 0.000 0.437 82 L N -0.534 120.674 121.223 -0.026 0.000 2.017 82 L HA -0.222 4.118 4.340 0.000 0.000 0.208 82 L C 2.153 179.002 176.870 -0.035 0.000 1.073 82 L CA 1.521 56.345 54.840 -0.026 0.000 0.745 82 L CB -0.410 41.656 42.059 0.012 0.000 0.894 82 L HN 0.427 nan 8.230 nan 0.000 0.432 83 N N 0.084 118.769 118.700 -0.026 0.000 2.453 83 N HA -0.197 4.543 4.740 0.000 0.000 0.183 83 N C 1.385 176.877 175.510 -0.030 0.000 1.041 83 N CA 1.502 54.538 53.050 -0.023 0.000 0.900 83 N CB -0.007 38.472 38.487 -0.013 0.000 0.961 83 N HN 0.670 nan 8.380 nan 0.000 0.443 84 E N 0.444 120.616 120.200 -0.047 0.000 2.400 84 E HA 0.056 4.406 4.350 0.000 0.000 0.195 84 E C 1.672 178.210 176.600 -0.104 0.000 1.012 84 E CA 0.006 56.372 56.400 -0.057 0.000 0.875 84 E CB 0.041 29.709 29.700 -0.055 0.000 0.859 84 E HN 0.158 nan 8.360 nan 0.000 0.498 85 R N 0.670 121.087 120.500 -0.138 0.000 2.075 85 R HA 0.107 4.447 4.340 0.000 0.000 0.226 85 R C 2.374 178.548 176.300 -0.210 0.000 1.114 85 R CA 0.844 56.790 56.100 -0.257 0.000 0.972 85 R CB -0.208 29.961 30.300 -0.219 0.000 0.869 85 R HN 0.180 nan 8.270 nan 0.000 0.437 86 L N 0.757 121.942 121.223 -0.064 0.000 2.079 86 L HA -0.221 4.119 4.340 0.000 0.000 0.210 86 L C 2.546 179.425 176.870 0.015 0.000 1.081 86 L CA 1.391 56.230 54.840 -0.001 0.000 0.752 86 L CB -0.392 41.649 42.059 -0.031 0.000 0.896 86 L HN 0.264 nan 8.230 nan 0.000 0.433 87 Q N -1.035 118.764 119.800 -0.002 0.000 2.224 87 Q HA -0.250 4.090 4.340 0.000 0.000 0.203 87 Q C 1.987 177.997 176.000 0.016 0.000 0.970 87 Q CA 1.604 57.423 55.803 0.027 0.000 0.865 87 Q CB 0.002 28.748 28.738 0.014 0.000 0.922 87 Q HN 0.609 nan 8.270 nan 0.000 0.445 88 H N -1.521 117.455 119.070 -0.157 0.000 2.465 88 H HA -0.006 4.550 4.556 0.000 0.000 0.289 88 H C 0.673 175.937 175.328 -0.106 0.000 1.022 88 H CA 0.747 56.675 56.048 -0.200 0.000 1.340 88 H CB 0.306 29.845 29.762 -0.372 0.000 1.437 88 H HN 0.222 nan 8.280 nan 0.000 0.539 89 Y N 0.502 120.880 120.300 0.129 0.000 2.462 89 Y HA 0.057 4.607 4.550 0.000 0.000 0.293 89 Y C 0.378 176.302 175.900 0.041 0.000 1.195 89 Y CA 0.044 58.188 58.100 0.074 0.000 1.276 89 Y CB 0.424 38.903 38.460 0.031 0.000 1.082 89 Y HN 0.139 nan 8.280 nan 0.000 0.514 90 T N 0.352 115.010 114.554 0.173 0.000 3.996 90 T HA -0.241 4.109 4.350 0.000 0.000 0.348 90 T C 0.408 175.239 174.700 0.218 0.000 0.757 90 T CA 0.817 63.031 62.100 0.189 0.000 1.898 90 T CB -1.841 67.121 68.868 0.157 0.000 1.861 90 T HN 0.445 nan 8.240 nan 0.000 0.821 91 L N 0.306 121.556 121.223 0.046 0.000 2.959 91 L HA 0.218 4.558 4.340 0.000 0.000 0.259 91 L C 0.422 176.987 176.870 -0.507 0.000 1.185 91 L CA -0.366 54.261 54.840 -0.354 0.000 0.998 91 L CB 0.284 42.209 42.059 -0.224 0.000 1.337 91 L HN 0.277 nan 8.230 nan 0.000 0.555 92 D N -0.361 119.965 120.400 -0.124 0.000 2.455 92 D HA 0.021 4.661 4.640 0.000 0.000 0.234 92 D C -0.302 175.842 176.300 -0.259 0.000 1.224 92 D CA 0.074 54.020 54.000 -0.089 0.000 0.999 92 D CB -0.295 40.570 40.800 0.108 0.000 1.072 92 D HN 0.106 nan 8.370 nan 0.000 0.514 93 Y N 0.778 120.836 120.300 -0.404 0.000 2.301 93 Y HA 0.226 4.776 4.550 0.000 0.000 0.328 93 Y C 0.992 176.555 175.900 -0.562 0.000 1.242 93 Y CA -1.694 55.954 58.100 -0.754 0.000 1.323 93 Y CB 1.175 39.295 38.460 -0.567 0.000 1.266 93 Y HN 0.096 nan 8.280 nan 0.000 0.527 94 V N 1.859 121.499 119.914 -0.456 0.000 2.452 94 V HA -0.136 3.984 4.120 0.000 0.000 0.286 94 V C 0.957 177.045 176.094 -0.009 0.000 0.995 94 V CA 0.425 62.624 62.300 -0.169 0.000 1.116 94 V CB 0.022 31.792 31.823 -0.088 0.000 0.954 94 V HN 1.019 nan 8.190 nan 0.000 0.473 95 S N 1.989 117.693 115.700 0.007 0.000 2.441 95 S HA -0.208 4.262 4.470 0.000 0.000 0.242 95 S C 0.619 175.285 174.600 0.109 0.000 1.018 95 S CA 1.172 59.394 58.200 0.037 0.000 0.988 95 S CB -0.458 62.744 63.200 0.004 0.000 0.778 95 S HN 0.904 nan 8.310 nan 0.000 0.498 96 D N 0.650 121.092 120.400 0.070 0.000 2.232 96 D HA 0.329 4.969 4.640 0.000 0.000 0.242 96 D C 0.929 177.210 176.300 -0.033 0.000 1.093 96 D CA -0.713 53.313 54.000 0.044 0.000 0.845 96 D CB 1.082 41.897 40.800 0.025 0.000 1.124 96 D HN 0.058 nan 8.370 nan 0.000 0.467 97 R N 3.344 123.799 120.500 -0.074 0.000 2.083 97 R HA -0.187 4.153 4.340 0.000 0.000 0.237 97 R C 1.898 178.121 176.300 -0.128 0.000 1.137 97 R CA 1.648 57.601 56.100 -0.245 0.000 0.951 97 R CB -0.298 29.909 30.300 -0.156 0.000 0.851 97 R HN 0.593 nan 8.270 nan 0.000 0.434 98 A N 0.661 123.445 122.820 -0.059 0.000 1.894 98 A HA -0.340 3.980 4.320 0.000 0.000 0.220 98 A C 2.047 179.617 177.584 -0.023 0.000 1.237 98 A CA 2.181 54.199 52.037 -0.032 0.000 0.660 98 A CB -0.821 18.172 19.000 -0.012 0.000 0.835 98 A HN 0.579 nan 8.150 nan 0.000 0.461 99 Q N -2.841 116.955 119.800 -0.007 0.000 2.424 99 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 99 Q C 1.799 177.808 176.000 0.016 0.000 0.933 99 Q CA 0.867 56.682 55.803 0.020 0.000 0.929 99 Q CB 0.012 28.780 28.738 0.049 0.000 1.037 99 Q HN 0.929 nan 8.270 nan 0.000 0.511 100 H N -0.213 118.759 119.070 -0.162 0.000 2.363 100 H HA 0.013 4.569 4.556 0.000 0.000 0.301 100 H C 1.498 176.692 175.328 -0.224 0.000 1.074 100 H CA 1.579 57.469 56.048 -0.263 0.000 1.354 100 H CB 0.255 29.696 29.762 -0.534 0.000 1.397 100 H HN 0.135 nan 8.280 nan 0.000 0.516 101 M N 0.103 119.557 119.600 -0.244 0.000 2.619 101 M HA -0.018 4.462 4.480 0.000 0.000 0.251 101 M C 1.479 177.778 176.300 -0.001 0.000 1.106 101 M CA 0.954 56.142 55.300 -0.187 0.000 1.086 101 M CB -0.046 32.516 32.600 -0.064 0.000 1.465 101 M HN 0.299 nan 8.290 nan 0.000 0.506 102 K N 0.168 120.563 120.400 -0.008 0.000 2.141 102 K HA 0.014 4.334 4.320 0.000 0.000 0.202 102 K C 1.663 178.305 176.600 0.070 0.000 1.045 102 K CA 0.530 56.860 56.287 0.072 0.000 0.971 102 K CB 0.089 32.619 32.500 0.049 0.000 0.795 102 K HN 0.146 nan 8.250 nan 0.000 0.459 103 N N 1.806 120.517 118.700 0.020 0.000 2.104 103 N HA -0.154 4.586 4.740 0.000 0.000 0.190 103 N C 1.672 177.207 175.510 0.041 0.000 1.024 103 N CA 1.026 54.127 53.050 0.086 0.000 0.853 103 N CB -0.173 38.434 38.487 0.199 0.000 1.008 103 N HN 0.110 nan 8.380 nan 0.000 0.424 104 I N -0.504 119.929 120.570 -0.228 0.000 2.567 104 I HA -0.260 3.910 4.170 0.000 0.000 0.257 104 I C 0.439 176.409 176.117 -0.246 0.000 1.184 104 I CA 1.184 62.263 61.300 -0.369 0.000 1.451 104 I CB 0.035 37.554 38.000 -0.801 0.000 1.089 104 I HN 0.230 nan 8.210 nan 0.000 0.441 105 Y N -1.378 118.986 120.300 0.107 0.000 2.555 105 Y HA 0.190 4.740 4.550 0.000 0.000 0.259 105 Y C 0.122 176.143 175.900 0.202 0.000 1.179 105 Y CA -0.727 57.489 58.100 0.193 0.000 1.230 105 Y CB 0.234 38.743 38.460 0.082 0.000 1.146 105 Y HN -0.004 nan 8.280 nan 0.000 0.526 106 D N 0.820 121.354 120.400 0.224 0.000 2.373 106 D HA 0.211 4.851 4.640 0.000 0.000 0.227 106 D C -2.068 174.010 176.300 -0.370 0.000 1.091 106 D CA -2.586 51.406 54.000 -0.014 0.000 0.840 106 D CB 1.642 42.453 40.800 0.018 0.000 1.060 106 D HN -0.090 nan 8.370 nan 0.000 0.502 107 P HA -0.117 nan 4.420 nan 0.000 0.218 107 P C 0.776 177.671 177.300 -0.674 0.000 1.148 107 P CA 0.941 63.167 63.100 -1.456 0.000 0.822 107 P CB 0.120 31.311 31.700 -0.848 0.000 0.784 108 S N -2.744 112.743 115.700 -0.356 0.000 2.671 108 S HA 0.163 4.633 4.470 0.000 0.000 0.220 108 S C 0.917 175.423 174.600 -0.157 0.000 0.951 108 S CA -0.372 57.705 58.200 -0.205 0.000 0.932 108 S CB -0.710 62.407 63.200 -0.139 0.000 0.777 108 S HN -0.019 nan 8.310 nan 0.000 0.508 109 S N 0.768 116.376 115.700 -0.153 0.000 2.693 109 S HA 0.421 4.891 4.470 0.000 0.000 0.276 109 S C 1.074 175.580 174.600 -0.156 0.000 1.192 109 S CA -0.845 57.297 58.200 -0.096 0.000 0.994 109 S CB 1.181 64.403 63.200 0.038 0.000 1.012 109 S HN 0.410 nan 8.310 nan 0.000 0.550 110 R N 0.769 121.033 120.500 -0.393 0.000 2.161 110 R HA 0.074 4.414 4.340 0.000 0.000 0.213 110 R C -0.001 175.998 176.300 -0.501 0.000 1.055 110 R CA 0.709 56.428 56.100 -0.635 0.000 0.996 110 R CB 0.056 29.625 30.300 -1.219 0.000 0.901 110 R HN 0.739 nan 8.270 nan 0.000 0.456 111 W N 0.648 122.049 121.300 0.168 0.000 2.410 111 W HA 0.167 4.827 4.660 0.000 0.000 0.400 111 W C -0.433 176.206 176.519 0.199 0.000 0.777 111 W CA -1.321 56.156 57.345 0.220 0.000 2.632 111 W CB -0.602 29.052 29.460 0.324 0.000 1.504 111 W HN -0.150 nan 8.180 nan 0.000 0.757 112 F N 1.762 121.786 119.950 0.123 0.000 2.608 112 F HA 0.039 4.566 4.527 0.000 0.000 0.380 112 F C 0.994 176.829 175.800 0.057 0.000 1.083 112 F CA 0.817 58.851 58.000 0.058 0.000 1.266 112 F CB 0.994 40.011 39.000 0.029 0.000 1.076 112 F HN -0.207 nan 8.300 nan 0.000 0.574 113 S N 4.644 120.226 115.700 -0.197 0.000 2.882 113 S HA 0.345 4.815 4.470 0.000 0.000 0.258 113 S C 0.142 174.504 174.600 -0.396 0.000 1.081 113 S CA -0.285 57.753 58.200 -0.270 0.000 0.886 113 S CB 0.702 63.812 63.200 -0.150 0.000 0.855 113 S HN 0.557 nan 8.310 nan 0.000 0.467 114 R N 0.698 120.973 120.500 -0.375 0.000 2.771 114 R HA 0.416 4.756 4.340 0.000 0.000 0.274 114 R C 0.154 176.475 176.300 0.035 0.000 0.987 114 R CA 0.073 56.072 56.100 -0.168 0.000 0.908 114 R CB 1.734 32.070 30.300 0.061 0.000 1.213 114 R HN 0.279 nan 8.270 nan 0.000 0.468 115 S N -0.463 115.293 115.700 0.093 0.000 2.503 115 S HA 0.127 4.597 4.470 0.000 0.000 0.217 115 S C 0.541 175.273 174.600 0.219 0.000 0.999 115 S CA -0.093 58.274 58.200 0.278 0.000 0.914 115 S CB 0.515 63.860 63.200 0.242 0.000 0.782 115 S HN 0.193 nan 8.310 nan 0.000 0.520 116 V N 1.955 121.968 119.914 0.166 0.000 2.588 116 V HA 0.468 4.588 4.120 0.000 0.000 0.304 116 V C -0.186 175.899 176.094 -0.015 0.000 1.042 116 V CA -0.984 61.352 62.300 0.059 0.000 0.877 116 V CB 1.843 33.692 31.823 0.042 0.000 0.996 116 V HN 0.284 nan 8.190 nan 0.000 0.425 117 R N 4.758 125.106 120.500 -0.253 0.000 2.347 117 R HA 0.352 4.692 4.340 0.000 0.000 0.304 117 R C -2.380 173.841 176.300 -0.132 0.000 1.072 117 R CA -1.380 54.452 56.100 -0.446 0.000 0.980 117 R CB 0.883 30.845 30.300 -0.565 0.000 0.986 117 R HN 0.461 nan 8.270 nan 0.000 0.448 118 P HA -0.028 nan 4.420 nan 0.000 0.263 118 P C -0.251 177.079 177.300 0.050 0.000 1.195 118 P CA 0.202 63.324 63.100 0.037 0.000 0.762 118 P CB 0.710 32.446 31.700 0.060 0.000 0.799 119 E N 1.339 121.588 120.200 0.082 0.000 2.268 119 E HA -0.102 4.248 4.350 0.000 0.000 0.195 119 E C 0.053 176.793 176.600 0.234 0.000 0.995 119 E CA 0.996 57.460 56.400 0.107 0.000 0.836 119 E CB -0.006 29.740 29.700 0.077 0.000 0.763 119 E HN 0.366 nan 8.360 nan 0.000 0.491 120 F N 1.922 121.900 119.950 0.047 0.000 2.552 120 F HA 0.310 4.837 4.527 0.000 0.000 0.369 120 F C -2.647 173.224 175.800 0.118 0.000 1.112 120 F CA -3.516 54.531 58.000 0.078 0.000 1.129 120 F CB 1.270 40.268 39.000 -0.004 0.000 1.360 120 F HN -0.262 nan 8.300 nan 0.000 0.473 121 P HA 0.289 nan 4.420 nan 0.000 0.256 121 P C 1.301 178.508 177.300 -0.155 0.000 1.689 121 P CA 0.050 63.120 63.100 -0.051 0.000 1.124 121 P CB 0.151 31.858 31.700 0.012 0.000 1.766 122 I N 0.906 121.254 120.570 -0.370 0.000 2.208 122 I HA -0.285 3.885 4.170 0.000 0.000 0.245 122 I C 1.645 177.690 176.117 -0.120 0.000 1.097 122 I CA 1.545 62.585 61.300 -0.433 0.000 1.363 122 I CB -0.528 37.213 38.000 -0.432 0.000 1.051 122 I HN 0.213 nan 8.210 nan 0.000 0.413 123 E N 0.890 121.023 120.200 -0.111 0.000 2.331 123 E HA -0.205 4.145 4.350 0.000 0.000 0.199 123 E C 1.887 178.407 176.600 -0.134 0.000 1.008 123 E CA 0.859 57.194 56.400 -0.109 0.000 0.843 123 E CB -0.117 29.529 29.700 -0.090 0.000 0.761 123 E HN 0.515 nan 8.360 nan 0.000 0.507 124 E N -1.003 119.117 120.200 -0.134 0.000 2.299 124 E HA -0.043 4.307 4.350 0.000 0.000 0.193 124 E C 0.955 177.380 176.600 -0.292 0.000 0.998 124 E CA 0.331 56.587 56.400 -0.239 0.000 0.851 124 E CB 0.033 29.538 29.700 -0.325 0.000 0.795 124 E HN 0.303 nan 8.360 nan 0.000 0.492 125 F N 0.915 120.783 119.950 -0.137 0.000 2.710 125 F HA 0.077 4.604 4.527 0.000 0.000 0.298 125 F C 0.802 176.542 175.800 -0.101 0.000 1.137 125 F CA 0.026 57.976 58.000 -0.083 0.000 1.444 125 F CB 0.063 39.039 39.000 -0.040 0.000 1.111 125 F HN -0.127 nan 8.300 nan 0.000 0.580 126 L N 2.457 123.653 121.223 -0.044 0.000 2.525 126 L HA -0.032 4.308 4.340 0.000 0.000 0.278 126 L C -1.329 175.414 176.870 -0.212 0.000 1.218 126 L CA -1.109 53.596 54.840 -0.226 0.000 0.878 126 L CB 0.157 41.871 42.059 -0.575 0.000 1.127 126 L HN -0.106 nan 8.230 nan 0.000 0.492 127 P HA 0.043 nan 4.420 nan 0.000 0.255 127 P C -1.125 176.274 177.300 0.165 0.000 1.301 127 P CA 0.502 63.648 63.100 0.078 0.000 0.817 127 P CB -0.089 31.712 31.700 0.169 0.000 1.259 128 Y N -3.202 117.101 120.300 0.005 0.000 2.705 128 Y HA 0.741 5.291 4.550 0.000 0.000 0.332 128 Y C -0.167 175.728 175.900 -0.008 0.000 1.157 128 Y CA -2.145 55.953 58.100 -0.002 0.000 1.091 128 Y CB 0.677 39.136 38.460 -0.002 0.000 1.301 128 Y HN -0.513 nan 8.280 nan 0.000 0.488 129 K N 1.579 122.056 120.400 0.129 0.000 2.258 129 K HA 0.374 4.694 4.320 0.000 0.000 0.284 129 K C -0.495 176.145 176.600 0.066 0.000 1.051 129 K CA -0.193 56.114 56.287 0.034 0.000 0.923 129 K CB 1.012 33.539 32.500 0.045 0.000 1.046 129 K HN 0.761 nan 8.250 nan 0.000 0.474 130 T N 2.090 116.622 114.554 -0.037 0.000 2.701 130 T HA 0.003 4.353 4.350 0.000 0.000 0.303 130 T C 0.312 175.030 174.700 0.031 0.000 1.030 130 T CA -0.820 61.277 62.100 -0.004 0.000 1.010 130 T CB 0.270 69.109 68.868 -0.049 0.000 1.007 130 T HN 0.582 nan 8.240 nan 0.000 0.532 131 E N 0.538 120.755 120.200 0.028 0.000 2.409 131 E HA 0.104 4.454 4.350 0.000 0.000 0.257 131 E C -0.412 176.197 176.600 0.016 0.000 1.150 131 E CA -0.383 56.026 56.400 0.015 0.000 0.942 131 E CB 0.203 29.901 29.700 -0.004 0.000 0.979 131 E HN 0.393 nan 8.360 nan 0.000 0.447 132 S N 1.426 117.123 115.700 -0.004 0.000 2.549 132 S HA -0.045 4.425 4.470 0.000 0.000 0.286 132 S C 1.242 175.816 174.600 -0.043 0.000 1.314 132 S CA -0.143 58.043 58.200 -0.023 0.000 1.062 132 S CB 0.050 63.190 63.200 -0.101 0.000 0.865 132 S HN 0.659 nan 8.310 nan 0.000 0.498 133 H N 2.402 121.435 119.070 -0.061 0.000 2.489 133 H HA -0.061 4.495 4.556 0.000 0.000 0.295 133 H C 1.221 176.517 175.328 -0.053 0.000 1.082 133 H CA 1.547 57.540 56.048 -0.092 0.000 1.295 133 H CB -0.083 29.547 29.762 -0.221 0.000 1.380 133 H HN 0.722 nan 8.280 nan 0.000 0.548 134 E N 0.750 120.491 120.200 -0.765 0.000 2.047 134 E HA -0.123 4.227 4.350 0.000 0.000 0.191 134 E C 1.735 178.248 176.600 -0.145 0.000 0.987 134 E CA 0.977 57.120 56.400 -0.429 0.000 0.799 134 E CB 0.094 29.535 29.700 -0.432 0.000 0.752 134 E HN 0.496 nan 8.360 nan 0.000 0.449 135 D N 0.870 121.202 120.400 -0.112 0.000 2.144 135 D HA -0.151 4.489 4.640 0.000 0.000 0.199 135 D C 1.940 178.262 176.300 0.037 0.000 0.984 135 D CA 0.940 54.925 54.000 -0.026 0.000 0.834 135 D CB -0.176 40.606 40.800 -0.030 0.000 0.955 135 D HN 0.218 nan 8.370 nan 0.000 0.465 136 Q N 0.242 120.071 119.800 0.047 0.000 2.096 136 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 136 Q C 2.205 178.300 176.000 0.159 0.000 0.982 136 Q CA 1.532 57.401 55.803 0.111 0.000 0.850 136 Q CB -0.105 28.706 28.738 0.122 0.000 0.901 136 Q HN 0.242 nan 8.270 nan 0.000 0.422 137 A N 1.360 124.262 122.820 0.136 0.000 1.898 137 A HA -0.196 4.124 4.320 0.000 0.000 0.216 137 A C 1.880 179.506 177.584 0.070 0.000 1.181 137 A CA 1.414 53.501 52.037 0.083 0.000 0.620 137 A CB -0.294 18.681 19.000 -0.042 0.000 0.819 137 A HN 0.182 nan 8.150 nan 0.000 0.442 138 K N -1.897 118.549 120.400 0.076 0.000 2.160 138 K HA -0.194 4.126 4.320 0.000 0.000 0.206 138 K C 1.884 178.608 176.600 0.205 0.000 1.047 138 K CA 1.842 58.198 56.287 0.115 0.000 0.930 138 K CB -0.306 32.248 32.500 0.090 0.000 0.720 138 K HN 0.652 nan 8.250 nan 0.000 0.450 139 Y N 0.823 121.164 120.300 0.069 0.000 2.201 139 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 139 Y C 1.939 177.887 175.900 0.081 0.000 1.119 139 Y CA 0.622 58.768 58.100 0.077 0.000 1.127 139 Y CB -0.329 38.154 38.460 0.040 0.000 1.019 139 Y HN -0.095 nan 8.280 nan 0.000 0.514 140 L N 0.044 121.347 121.223 0.134 0.000 2.263 140 L HA -0.236 4.104 4.340 0.000 0.000 0.216 140 L C 2.271 179.096 176.870 -0.076 0.000 1.111 140 L CA 1.644 56.492 54.840 0.013 0.000 0.773 140 L CB -1.405 40.695 42.059 0.068 0.000 0.906 140 L HN 0.568 nan 8.230 nan 0.000 0.439 141 C N -1.153 118.134 119.300 -0.022 0.000 2.500 141 C HA -0.105 4.355 4.460 0.000 0.000 0.279 141 C C 2.743 177.684 174.990 -0.082 0.000 1.288 141 C CA 0.398 59.405 59.018 -0.020 0.000 1.710 141 C CB -0.874 26.899 27.740 0.055 0.000 2.052 141 C HN 0.651 nan 8.230 nan 0.000 0.488 142 H N -0.270 118.730 119.070 -0.117 0.000 2.489 142 H HA -0.071 4.485 4.556 0.000 0.000 0.293 142 H C 2.132 177.343 175.328 -0.195 0.000 1.066 142 H CA 1.847 57.812 56.048 -0.139 0.000 1.305 142 H CB 0.098 29.768 29.762 -0.154 0.000 1.386 142 H HN 0.401 nan 8.280 nan 0.000 0.551 143 V N 0.875 120.672 119.914 -0.196 0.000 2.302 143 V HA -0.208 3.912 4.120 0.000 0.000 0.243 143 V C 2.766 178.784 176.094 -0.127 0.000 1.036 143 V CA 1.025 63.210 62.300 -0.192 0.000 1.020 143 V CB -0.583 31.100 31.823 -0.233 0.000 0.657 143 V HN 0.256 nan 8.190 nan 0.000 0.453 144 L N -0.193 120.925 121.223 -0.175 0.000 2.042 144 L HA -0.190 4.150 4.340 0.000 0.000 0.210 144 L C 2.501 179.322 176.870 -0.082 0.000 1.076 144 L CA 1.301 56.001 54.840 -0.233 0.000 0.749 144 L CB -0.637 41.055 42.059 -0.611 0.000 0.893 144 L HN 0.203 nan 8.230 nan 0.000 0.432 145 V N -0.132 119.771 119.914 -0.018 0.000 2.307 145 V HA -0.255 3.865 4.120 0.000 0.000 0.245 145 V C 2.170 178.321 176.094 0.094 0.000 1.045 145 V CA 1.790 64.139 62.300 0.081 0.000 1.024 145 V CB -0.568 31.254 31.823 -0.002 0.000 0.651 145 V HN 0.499 nan 8.190 nan 0.000 0.449 146 N N -0.131 118.586 118.700 0.028 0.000 2.331 146 N HA -0.089 4.651 4.740 0.000 0.000 0.180 146 N C 1.704 177.226 175.510 0.021 0.000 1.019 146 N CA 0.985 54.053 53.050 0.029 0.000 0.881 146 N CB -0.117 38.378 38.487 0.013 0.000 0.972 146 N HN 0.349 nan 8.380 nan 0.000 0.435 147 L N 0.622 121.853 121.223 0.014 0.000 2.093 147 L HA -0.135 4.205 4.340 0.000 0.000 0.208 147 L C 2.175 179.065 176.870 0.033 0.000 1.085 147 L CA 1.454 56.299 54.840 0.007 0.000 0.755 147 L CB -0.977 41.076 42.059 -0.010 0.000 0.904 147 L HN 0.117 nan 8.230 nan 0.000 0.435 148 Y N -0.020 120.265 120.300 -0.024 0.000 2.145 148 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 148 Y C 2.275 178.172 175.900 -0.006 0.000 1.145 148 Y CA 2.103 60.200 58.100 -0.005 0.000 1.148 148 Y CB -0.352 38.121 38.460 0.021 0.000 0.981 148 Y HN 0.225 nan 8.280 nan 0.000 0.507 149 I N 0.441 120.960 120.570 -0.084 0.000 2.163 149 I HA -0.358 3.812 4.170 0.000 0.000 0.243 149 I C 2.752 178.761 176.117 -0.180 0.000 1.085 149 I CA 1.380 62.579 61.300 -0.169 0.000 1.347 149 I CB -0.937 37.053 38.000 -0.016 0.000 1.044 149 I HN 0.357 nan 8.210 nan 0.000 0.408 150 A N 1.195 123.954 122.820 -0.101 0.000 1.865 150 A HA -0.203 4.117 4.320 0.000 0.000 0.217 150 A C 2.275 179.798 177.584 -0.102 0.000 1.191 150 A CA 1.842 53.832 52.037 -0.079 0.000 0.623 150 A CB -0.982 17.991 19.000 -0.044 0.000 0.826 150 A HN 0.446 nan 8.150 nan 0.000 0.444 151 I N 0.588 121.084 120.570 -0.122 0.000 2.676 151 I HA -0.155 4.015 4.170 0.000 0.000 0.259 151 I C 2.203 178.227 176.117 -0.157 0.000 1.194 151 I CA 1.382 62.615 61.300 -0.112 0.000 1.473 151 I CB -0.141 37.812 38.000 -0.078 0.000 1.096 151 I HN 0.475 nan 8.210 nan 0.000 0.443 152 S N -0.906 114.633 115.700 -0.269 0.000 2.556 152 S HA 0.068 4.538 4.470 0.000 0.000 0.216 152 S C 1.660 176.152 174.600 -0.179 0.000 0.970 152 S CA 0.263 58.298 58.200 -0.276 0.000 0.912 152 S CB -0.057 62.827 63.200 -0.527 0.000 0.790 152 S HN 0.445 nan 8.310 nan 0.000 0.504 153 S N 1.576 117.190 115.700 -0.144 0.000 2.502 153 S HA 0.525 4.995 4.470 0.000 0.000 0.228 153 S C 0.452 175.014 174.600 -0.063 0.000 1.061 153 S CA -0.042 58.103 58.200 -0.092 0.000 0.935 153 S CB -0.564 62.589 63.200 -0.080 0.000 0.809 153 S HN 0.618 nan 8.310 nan 0.000 0.510 154 L N 0.000 121.186 121.223 -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