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 3lvh_1_D DATA FIRST_RESID 91 DATA SEQUENCE QADRLTQEPE SIRKWREEQR KRLQELDAAS KVMEQEWREK AKKDLEEWNQ DATA SEQUENCE RQSEQVEKNK INNRIADKAF YQQPDADIIX X????????? ?????????? DATA SEQUENCE ?????????? ????? 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 91 Q HA 0.000 nan 4.340 nan 0.000 0.214 91 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 91 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 91 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 92 A N 1.026 123.844 122.820 -0.002 0.000 2.081 92 A HA 0.084 4.404 4.320 0.000 0.000 0.214 92 A C 0.505 178.089 177.584 -0.000 0.000 1.158 92 A CA 0.880 52.916 52.037 -0.001 0.000 0.724 92 A CB 0.487 19.486 19.000 -0.002 0.000 0.826 92 A HN 0.507 nan 8.150 nan 0.000 0.463 93 D N -0.674 119.726 120.400 -0.000 0.000 3.220 93 D HA 0.096 4.736 4.640 0.000 0.000 0.309 93 D C -0.470 175.831 176.300 0.001 0.000 1.276 93 D CA -0.304 53.696 54.000 0.001 0.000 0.736 93 D CB 0.014 40.815 40.800 0.001 0.000 1.304 93 D HN 0.271 nan 8.370 nan 0.000 0.582 94 R N 2.006 122.507 120.500 0.002 0.000 2.936 94 R HA -0.051 4.289 4.340 0.000 0.000 0.361 94 R C 0.253 176.556 176.300 0.006 0.000 0.873 94 R CA 0.663 56.765 56.100 0.003 0.000 1.041 94 R CB -0.050 30.252 30.300 0.004 0.000 0.924 94 R HN 0.317 nan 8.270 nan 0.000 0.401 95 L N 2.202 123.428 121.223 0.005 0.000 1.433 95 L HA -0.052 4.288 4.340 0.000 0.000 0.079 95 L C 1.162 178.037 176.870 0.009 0.000 1.532 95 L CA 0.693 55.538 54.840 0.009 0.000 1.090 95 L CB -0.296 41.768 42.059 0.009 0.000 2.182 95 L HN 0.509 nan 8.230 nan 0.000 0.440 96 T N 0.502 115.060 114.554 0.006 0.000 3.113 96 T HA 0.005 4.355 4.350 0.000 0.000 0.256 96 T C 1.204 175.905 174.700 0.001 0.000 1.131 96 T CA 0.634 62.737 62.100 0.005 0.000 1.074 96 T CB 0.046 68.917 68.868 0.004 0.000 0.944 96 T HN 0.264 nan 8.240 nan 0.000 0.516 97 Q N 0.326 120.126 119.800 -0.001 0.000 2.425 97 Q HA 0.250 4.590 4.340 0.000 0.000 0.204 97 Q C 1.383 177.377 176.000 -0.011 0.000 0.933 97 Q CA 0.568 56.367 55.803 -0.006 0.000 0.939 97 Q CB 0.589 29.324 28.738 -0.005 0.000 1.044 97 Q HN 0.701 nan 8.270 nan 0.000 0.513 98 E N -1.454 118.742 120.200 -0.007 0.000 3.269 98 E HA 0.020 4.370 4.350 0.000 0.000 0.272 98 E C -1.506 175.094 176.600 0.001 0.000 1.191 98 E CA -0.118 56.275 56.400 -0.011 0.000 1.940 98 E CB 0.069 29.764 29.700 -0.007 0.000 2.232 98 E HN 0.004 nan 8.360 nan 0.000 0.979 99 P HA -0.068 nan 4.420 nan 0.000 0.250 99 P C 0.507 177.831 177.300 0.041 0.000 1.239 99 P CA 0.779 63.903 63.100 0.039 0.000 0.756 99 P CB 0.021 31.744 31.700 0.039 0.000 1.013 100 E N -0.309 119.905 120.200 0.023 0.000 2.299 100 E HA -0.078 4.272 4.350 0.000 0.000 0.193 100 E C 1.733 178.350 176.600 0.029 0.000 0.998 100 E CA 0.616 57.030 56.400 0.023 0.000 0.851 100 E CB -0.370 29.334 29.700 0.008 0.000 0.795 100 E HN 0.060 nan 8.360 nan 0.000 0.492 101 S N 0.564 116.272 115.700 0.013 0.000 2.500 101 S HA -0.093 4.377 4.470 0.000 0.000 0.239 101 S C 2.058 176.721 174.600 0.105 0.000 0.989 101 S CA 0.894 59.086 58.200 -0.014 0.000 0.951 101 S CB -0.645 62.492 63.200 -0.106 0.000 0.759 101 S HN 0.505 nan 8.310 nan 0.000 0.523 102 I N -1.959 118.701 120.570 0.150 0.000 2.617 102 I HA 0.162 4.332 4.170 0.000 0.000 0.256 102 I C 2.369 178.596 176.117 0.182 0.000 1.167 102 I CA 0.654 62.092 61.300 0.230 0.000 1.469 102 I CB -0.264 37.826 38.000 0.149 0.000 1.098 102 I HN 0.050 nan 8.210 nan 0.000 0.436 103 R N 1.730 122.298 120.500 0.115 0.000 2.073 103 R HA 0.002 4.342 4.340 0.000 0.000 0.229 103 R C 2.182 178.541 176.300 0.097 0.000 1.120 103 R CA 1.152 57.304 56.100 0.086 0.000 0.967 103 R CB -0.399 29.932 30.300 0.052 0.000 0.862 103 R HN 0.238 nan 8.270 nan 0.000 0.436 104 K N -0.754 119.703 120.400 0.095 0.000 2.002 104 K HA -0.129 4.191 4.320 0.000 0.000 0.209 104 K C 1.853 178.564 176.600 0.184 0.000 1.048 104 K CA 0.984 57.325 56.287 0.090 0.000 0.930 104 K CB -0.671 31.848 32.500 0.032 0.000 0.714 104 K HN 0.219 nan 8.250 nan 0.000 0.438 105 W N 2.489 123.789 121.300 0.000 0.000 2.374 105 W HA -0.116 4.544 4.660 -0.000 0.000 0.288 105 W C 2.073 178.592 176.519 0.000 0.000 1.218 105 W CA 0.761 58.106 57.345 0.000 0.000 1.245 105 W CB -0.254 29.206 29.460 0.000 0.000 1.126 105 W HN 0.047 nan 8.180 nan 0.000 0.545 106 R N 0.357 120.974 120.500 0.196 0.000 2.082 106 R HA -0.131 4.209 4.340 0.000 0.000 0.228 106 R C 1.840 178.170 176.300 0.049 0.000 1.140 106 R CA 1.584 57.728 56.100 0.074 0.000 0.920 106 R CB -1.193 29.146 30.300 0.065 0.000 0.828 106 R HN 0.195 nan 8.270 nan 0.000 0.430 107 E N 0.830 121.065 120.200 0.059 0.000 2.401 107 E HA -0.183 4.167 4.350 0.000 0.000 0.199 107 E C 1.609 178.236 176.600 0.045 0.000 1.023 107 E CA 0.995 57.419 56.400 0.041 0.000 0.859 107 E CB 0.066 29.788 29.700 0.038 0.000 0.780 107 E HN 0.473 nan 8.360 nan 0.000 0.523 108 E N 0.553 120.796 120.200 0.072 0.000 2.318 108 E HA -0.093 4.257 4.350 0.000 0.000 0.193 108 E C 1.836 178.465 176.600 0.047 0.000 0.998 108 E CA 0.649 57.094 56.400 0.075 0.000 0.859 108 E CB -0.087 29.691 29.700 0.130 0.000 0.812 108 E HN 0.001 nan 8.360 nan 0.000 0.492 109 Q N 0.379 120.190 119.800 0.019 0.000 2.245 109 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 109 Q C 1.932 177.922 176.000 -0.018 0.000 0.955 109 Q CA 1.434 57.222 55.803 -0.025 0.000 0.870 109 Q CB 0.080 28.768 28.738 -0.084 0.000 0.945 109 Q HN 0.557 nan 8.270 nan 0.000 0.461 110 R N -0.494 120.002 120.500 -0.005 0.000 2.312 110 R HA 0.105 4.445 4.340 0.000 0.000 0.205 110 R C 1.697 177.999 176.300 0.003 0.000 0.904 110 R CA 0.288 56.386 56.100 -0.004 0.000 1.052 110 R CB 0.149 30.448 30.300 -0.002 0.000 1.014 110 R HN -0.200 nan 8.270 nan 0.000 0.503 111 K N 0.699 121.106 120.400 0.012 0.000 2.374 111 K HA 0.086 4.406 4.320 0.000 0.000 0.196 111 K C 1.176 177.783 176.600 0.013 0.000 1.023 111 K CA 0.056 56.352 56.287 0.015 0.000 1.103 111 K CB 0.256 32.771 32.500 0.026 0.000 0.848 111 K HN 0.056 nan 8.250 nan 0.000 0.528 112 R N 1.383 121.888 120.500 0.008 0.000 2.046 112 R HA 0.018 4.358 4.340 0.000 0.000 0.223 112 R C 1.454 177.753 176.300 -0.001 0.000 1.179 112 R CA 0.327 56.430 56.100 0.004 0.000 0.952 112 R CB -1.341 28.956 30.300 -0.004 0.000 0.843 112 R HN 0.183 nan 8.270 nan 0.000 0.439 113 L N 1.214 122.433 121.223 -0.007 0.000 5.494 113 L HA -0.385 3.955 4.340 0.000 0.000 0.179 113 L C 1.323 178.190 176.870 -0.005 0.000 1.517 113 L CA 2.759 57.594 54.840 -0.008 0.000 1.926 113 L CB -0.737 41.317 42.059 -0.008 0.000 2.219 113 L HN 0.848 nan 8.230 nan 0.000 0.874 114 Q N -2.165 117.631 119.800 -0.007 0.000 1.748 114 Q HA -0.408 3.932 4.340 0.000 0.000 0.350 114 Q C 1.156 177.151 176.000 -0.009 0.000 0.773 114 Q CA 2.393 58.191 55.803 -0.008 0.000 0.909 114 Q CB -1.611 27.124 28.738 -0.005 0.000 3.006 114 Q HN 0.716 nan 8.270 nan 0.000 0.690 115 E N -0.295 119.900 120.200 -0.008 0.000 2.464 115 E HA -0.301 4.049 4.350 0.000 0.000 0.250 115 E C 1.644 178.239 176.600 -0.008 0.000 1.063 115 E CA 2.793 59.188 56.400 -0.007 0.000 1.155 115 E CB -0.664 29.035 29.700 -0.001 0.000 1.041 115 E HN 0.386 nan 8.360 nan 0.000 0.495 116 L N 0.508 121.729 121.223 -0.003 0.000 1.941 116 L HA -0.218 4.122 4.340 0.000 0.000 0.224 116 L C 2.272 179.140 176.870 -0.005 0.000 1.081 116 L CA 2.452 57.292 54.840 0.000 0.000 0.784 116 L CB -1.454 40.607 42.059 0.002 0.000 0.894 116 L HN 0.266 nan 8.230 nan 0.000 0.436 117 D N -1.234 119.162 120.400 -0.007 0.000 2.133 117 D HA -0.181 4.459 4.640 0.000 0.000 0.195 117 D C 2.091 178.377 176.300 -0.024 0.000 0.997 117 D CA 1.361 55.354 54.000 -0.011 0.000 0.840 117 D CB 0.025 40.819 40.800 -0.011 0.000 0.947 117 D HN 0.362 nan 8.370 nan 0.000 0.452 118 A N 0.625 123.430 122.820 -0.026 0.000 1.883 118 A HA -0.084 4.236 4.320 0.000 0.000 0.217 118 A C 2.348 179.898 177.584 -0.057 0.000 1.186 118 A CA 2.477 54.491 52.037 -0.038 0.000 0.624 118 A CB -1.268 17.714 19.000 -0.031 0.000 0.822 118 A HN 0.305 nan 8.150 nan 0.000 0.444 119 A N -0.742 122.052 122.820 -0.045 0.000 1.883 119 A HA -0.307 4.013 4.320 0.000 0.000 0.222 119 A C 2.514 180.038 177.584 -0.101 0.000 1.339 119 A CA 2.893 54.899 52.037 -0.052 0.000 0.692 119 A CB -1.402 17.589 19.000 -0.015 0.000 0.845 119 A HN 0.526 nan 8.150 nan 0.000 0.467 120 S N -1.134 114.521 115.700 -0.074 0.000 2.368 120 S HA -0.120 4.350 4.470 0.000 0.000 0.224 120 S C 1.996 176.474 174.600 -0.204 0.000 1.029 120 S CA 1.546 59.681 58.200 -0.108 0.000 0.988 120 S CB -0.300 62.919 63.200 0.032 0.000 0.838 120 S HN 0.560 nan 8.310 nan 0.000 0.462 121 K N 0.552 120.876 120.400 -0.126 0.000 2.000 121 K HA -0.174 4.146 4.320 0.000 0.000 0.218 121 K C 2.135 178.618 176.600 -0.195 0.000 1.053 121 K CA 2.096 58.311 56.287 -0.120 0.000 0.946 121 K CB -0.701 31.752 32.500 -0.079 0.000 0.723 121 K HN 0.471 nan 8.250 nan 0.000 0.446 122 V N -1.541 118.256 119.914 -0.195 0.000 2.379 122 V HA -0.169 3.951 4.120 0.000 0.000 0.245 122 V C 2.079 177.951 176.094 -0.370 0.000 1.044 122 V CA 1.227 63.398 62.300 -0.215 0.000 1.036 122 V CB -0.489 31.248 31.823 -0.144 0.000 0.664 122 V HN 0.161 nan 8.190 nan 0.000 0.453 123 M N 1.022 120.338 119.600 -0.474 0.000 2.279 123 M HA -0.047 4.433 4.480 0.000 0.000 0.264 123 M C 1.988 177.208 176.300 -1.801 0.000 1.062 123 M CA 2.020 56.834 55.300 -0.810 0.000 1.099 123 M CB -1.330 30.909 32.600 -0.601 0.000 1.394 123 M HN 0.773 nan 8.290 nan 0.000 0.426 124 E N 0.931 120.295 120.200 -1.392 0.000 2.001 124 E HA -0.220 4.130 4.350 0.000 0.000 0.195 124 E C 1.924 178.131 176.600 -0.656 0.000 1.002 124 E CA 1.799 57.570 56.400 -1.048 0.000 0.819 124 E CB -0.669 28.852 29.700 -0.298 0.000 0.769 124 E HN 0.428 nan 8.360 nan 0.000 0.454 125 Q N 0.264 119.851 119.800 -0.355 0.000 2.376 125 Q HA -0.226 4.114 4.340 0.000 0.000 0.211 125 Q C 1.483 177.379 176.000 -0.174 0.000 0.986 125 Q CA 2.014 57.709 55.803 -0.180 0.000 0.886 125 Q CB -0.044 28.616 28.738 -0.129 0.000 0.927 125 Q HN 0.383 nan 8.270 nan 0.000 0.457 126 E N 0.250 120.262 120.200 -0.313 0.000 2.048 126 E HA -0.048 4.302 4.350 0.000 0.000 0.193 126 E C 1.696 178.280 176.600 -0.026 0.000 0.956 126 E CA 1.495 57.788 56.400 -0.177 0.000 0.846 126 E CB -1.038 28.541 29.700 -0.201 0.000 0.827 126 E HN 0.453 nan 8.360 nan 0.000 0.466 127 W N 1.728 123.030 121.300 0.003 0.000 2.321 127 W HA -0.154 4.506 4.660 0.000 0.000 0.285 127 W C 1.725 178.246 176.519 0.004 0.000 1.213 127 W CA 1.363 58.710 57.345 0.003 0.000 1.205 127 W CB -1.124 28.337 29.460 0.001 0.000 1.134 127 W HN 0.040 nan 8.180 nan 0.000 0.549 128 R N 0.973 121.802 120.500 0.549 0.000 2.073 128 R HA -0.124 4.216 4.340 0.000 0.000 0.229 128 R C 2.272 178.673 176.300 0.169 0.000 1.120 128 R CA 1.729 58.038 56.100 0.349 0.000 0.967 128 R CB -0.695 29.790 30.300 0.307 0.000 0.862 128 R HN 0.572 nan 8.270 nan 0.000 0.436 129 E N 1.171 121.439 120.200 0.114 0.000 2.267 129 E HA -0.218 4.132 4.350 0.000 0.000 0.197 129 E C 1.579 178.226 176.600 0.078 0.000 0.998 129 E CA 1.265 57.707 56.400 0.070 0.000 0.830 129 E CB 0.023 29.744 29.700 0.035 0.000 0.751 129 E HN 0.181 nan 8.360 nan 0.000 0.491 130 K N 0.503 120.967 120.400 0.108 0.000 2.044 130 K HA 0.037 4.357 4.320 0.000 0.000 0.204 130 K C 2.246 178.896 176.600 0.084 0.000 1.049 130 K CA 1.059 57.404 56.287 0.097 0.000 0.945 130 K CB -0.189 32.387 32.500 0.126 0.000 0.724 130 K HN 0.217 nan 8.250 nan 0.000 0.440 131 A N 2.236 125.113 122.820 0.096 0.000 1.986 131 A HA -0.262 4.058 4.320 0.000 0.000 0.220 131 A C 1.900 179.523 177.584 0.066 0.000 1.171 131 A CA 2.143 54.220 52.037 0.066 0.000 0.640 131 A CB -0.521 18.517 19.000 0.063 0.000 0.811 131 A HN 0.441 nan 8.150 nan 0.000 0.451 132 K N -1.392 119.051 120.400 0.073 0.000 2.243 132 K HA 0.014 4.334 4.320 0.000 0.000 0.201 132 K C 1.856 178.497 176.600 0.069 0.000 1.051 132 K CA 0.798 57.127 56.287 0.070 0.000 0.970 132 K CB -0.101 32.436 32.500 0.062 0.000 0.755 132 K HN 0.102 nan 8.250 nan 0.000 0.465 133 K N 2.057 122.495 120.400 0.063 0.000 1.987 133 K HA -0.204 4.116 4.320 0.000 0.000 0.216 133 K C 1.799 178.438 176.600 0.065 0.000 1.051 133 K CA 2.558 58.880 56.287 0.057 0.000 0.942 133 K CB -0.477 32.055 32.500 0.053 0.000 0.722 133 K HN 0.583 nan 8.250 nan 0.000 0.444 134 D N 0.274 120.713 120.400 0.065 0.000 2.144 134 D HA -0.182 4.458 4.640 0.000 0.000 0.199 134 D C 2.105 178.472 176.300 0.112 0.000 0.984 134 D CA 0.784 54.827 54.000 0.072 0.000 0.834 134 D CB -0.453 40.374 40.800 0.045 0.000 0.955 134 D HN 0.052 nan 8.370 nan 0.000 0.465 135 L N 0.672 121.963 121.223 0.112 0.000 1.971 135 L HA -0.175 4.165 4.340 0.000 0.000 0.215 135 L C 2.174 179.160 176.870 0.193 0.000 1.072 135 L CA 1.951 56.894 54.840 0.172 0.000 0.758 135 L CB -0.576 41.564 42.059 0.135 0.000 0.889 135 L HN 0.070 nan 8.230 nan 0.000 0.433 136 E N -1.038 119.233 120.200 0.118 0.000 2.333 136 E HA -0.260 4.090 4.350 0.000 0.000 0.198 136 E C 1.888 178.539 176.600 0.086 0.000 1.007 136 E CA 0.912 57.361 56.400 0.083 0.000 0.845 136 E CB -0.052 29.679 29.700 0.053 0.000 0.766 136 E HN 0.569 nan 8.360 nan 0.000 0.507 137 E N -0.364 119.906 120.200 0.116 0.000 2.347 137 E HA -0.146 4.204 4.350 0.000 0.000 0.196 137 E C 1.338 178.044 176.600 0.178 0.000 1.008 137 E CA 0.532 57.000 56.400 0.113 0.000 0.852 137 E CB 0.049 29.809 29.700 0.100 0.000 0.783 137 E HN 0.328 nan 8.360 nan 0.000 0.505 138 W N 0.622 121.926 121.300 0.006 0.000 2.630 138 W HA 0.114 4.774 4.660 -0.000 0.000 0.271 138 W C 1.697 178.218 176.519 0.004 0.000 1.244 138 W CA 0.807 58.155 57.345 0.004 0.000 1.353 138 W CB -0.343 29.119 29.460 0.004 0.000 1.080 138 W HN -0.015 nan 8.180 nan 0.000 0.594 139 N N 0.375 118.991 118.700 -0.139 0.000 2.081 139 N HA -0.214 4.526 4.740 0.000 0.000 0.191 139 N C 1.785 177.174 175.510 -0.202 0.000 1.053 139 N CA 2.560 55.428 53.050 -0.304 0.000 0.846 139 N CB -0.896 37.493 38.487 -0.162 0.000 1.032 139 N HN 0.269 nan 8.380 nan 0.000 0.431 140 Q N 0.041 119.785 119.800 -0.094 0.000 2.047 140 Q HA -0.239 4.101 4.340 0.000 0.000 0.211 140 Q C 2.352 178.314 176.000 -0.064 0.000 1.005 140 Q CA 2.043 57.808 55.803 -0.063 0.000 0.866 140 Q CB -0.234 28.490 28.738 -0.024 0.000 0.938 140 Q HN 0.345 nan 8.270 nan 0.000 0.414 141 R N 0.006 120.483 120.500 -0.038 0.000 2.096 141 R HA -0.216 4.124 4.340 0.000 0.000 0.240 141 R C 2.444 178.712 176.300 -0.052 0.000 1.139 141 R CA 1.814 57.904 56.100 -0.018 0.000 0.952 141 R CB -0.037 30.285 30.300 0.036 0.000 0.854 141 R HN 0.343 nan 8.270 nan 0.000 0.436 142 Q N -0.089 119.632 119.800 -0.132 0.000 2.014 142 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 142 Q C 2.173 178.103 176.000 -0.117 0.000 0.993 142 Q CA 2.215 57.920 55.803 -0.163 0.000 0.850 142 Q CB -0.348 28.166 28.738 -0.375 0.000 0.916 142 Q HN 0.345 nan 8.270 nan 0.000 0.417 143 S N 1.602 117.221 115.700 -0.134 0.000 2.422 143 S HA -0.270 4.200 4.470 0.000 0.000 0.248 143 S C 1.847 176.413 174.600 -0.057 0.000 1.069 143 S CA 2.194 60.339 58.200 -0.093 0.000 1.214 143 S CB -0.611 62.538 63.200 -0.086 0.000 1.122 143 S HN 0.462 nan 8.310 nan 0.000 0.432 144 E N 0.884 121.057 120.200 -0.045 0.000 2.077 144 E HA -0.143 4.207 4.350 0.000 0.000 0.193 144 E C 2.528 179.115 176.600 -0.021 0.000 0.989 144 E CA 1.031 57.415 56.400 -0.028 0.000 0.800 144 E CB -0.162 29.526 29.700 -0.021 0.000 0.746 144 E HN 0.378 nan 8.360 nan 0.000 0.452 145 Q N 0.460 120.248 119.800 -0.020 0.000 1.993 145 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 145 Q C 2.712 178.705 176.000 -0.012 0.000 0.984 145 Q CA 1.778 57.575 55.803 -0.009 0.000 0.837 145 Q CB -0.751 27.986 28.738 -0.000 0.000 0.902 145 Q HN 0.435 nan 8.270 nan 0.000 0.423 146 V N -0.512 119.390 119.914 -0.021 0.000 2.688 146 V HA -0.201 3.919 4.120 0.000 0.000 0.256 146 V C 2.001 178.083 176.094 -0.019 0.000 1.084 146 V CA 2.190 64.478 62.300 -0.019 0.000 1.103 146 V CB -0.393 31.411 31.823 -0.032 0.000 0.688 146 V HN 0.090 nan 8.190 nan 0.000 0.480 147 E N 0.961 121.147 120.200 -0.023 0.000 2.076 147 E HA -0.060 4.290 4.350 0.000 0.000 0.190 147 E C 2.223 178.815 176.600 -0.013 0.000 0.979 147 E CA 1.371 57.760 56.400 -0.020 0.000 0.807 147 E CB -0.344 29.343 29.700 -0.023 0.000 0.761 147 E HN 0.673 nan 8.360 nan 0.000 0.454 148 K N 0.091 120.484 120.400 -0.011 0.000 2.148 148 K HA -0.062 4.258 4.320 0.000 0.000 0.204 148 K C 1.831 178.428 176.600 -0.004 0.000 1.050 148 K CA 0.993 57.277 56.287 -0.006 0.000 0.942 148 K CB -0.110 32.387 32.500 -0.004 0.000 0.724 148 K HN 0.190 nan 8.250 nan 0.000 0.446 149 N N 0.671 119.368 118.700 -0.005 0.000 2.002 149 N HA -0.223 4.517 4.740 0.000 0.000 0.199 149 N C 1.559 177.067 175.510 -0.003 0.000 1.060 149 N CA 1.487 54.536 53.050 -0.002 0.000 0.867 149 N CB -0.091 38.395 38.487 -0.003 0.000 1.069 149 N HN 0.097 nan 8.380 nan 0.000 0.430 150 K N 1.035 121.432 120.400 -0.005 0.000 2.127 150 K HA -0.190 4.130 4.320 0.000 0.000 0.208 150 K C 2.260 178.858 176.600 -0.004 0.000 1.047 150 K CA 1.332 57.616 56.287 -0.005 0.000 0.927 150 K CB -0.594 31.902 32.500 -0.007 0.000 0.716 150 K HN 0.468 nan 8.250 nan 0.000 0.450 151 I N -0.133 120.435 120.570 -0.004 0.000 2.229 151 I HA -0.279 3.891 4.170 0.000 0.000 0.250 151 I C 0.311 176.427 176.117 -0.002 0.000 1.096 151 I CA 1.284 62.582 61.300 -0.004 0.000 1.358 151 I CB -0.401 37.596 38.000 -0.004 0.000 1.047 151 I HN -0.006 nan 8.210 nan 0.000 0.422 152 N N 1.718 120.418 118.700 -0.002 0.000 2.467 152 N HA 0.178 4.918 4.740 0.000 0.000 0.262 152 N C 0.052 175.561 175.510 -0.001 0.000 1.234 152 N CA 0.196 53.246 53.050 -0.001 0.000 0.952 152 N CB 0.291 38.778 38.487 0.000 0.000 1.158 152 N HN 0.375 nan 8.380 nan 0.000 0.463 153 N N -0.725 117.975 118.700 -0.000 0.000 2.818 153 N HA -0.199 4.541 4.740 0.000 0.000 0.250 153 N C -0.171 175.339 175.510 -0.001 0.000 1.108 153 N CA 0.348 53.398 53.050 -0.000 0.000 0.745 153 N CB -0.239 38.248 38.487 -0.000 0.000 1.104 153 N HN 0.526 nan 8.380 nan 0.000 0.557 154 R N -0.052 120.447 120.500 -0.001 0.000 2.637 154 R HA 0.174 4.514 4.340 0.000 0.000 0.262 154 R C 0.701 177.000 176.300 -0.002 0.000 0.959 154 R CA -0.010 56.089 56.100 -0.002 0.000 1.061 154 R CB 0.486 30.784 30.300 -0.002 0.000 1.610 154 R HN 0.170 nan 8.270 nan 0.000 0.548 155 I N -0.590 119.980 120.570 -0.001 0.000 3.555 155 I HA 0.496 4.666 4.170 0.000 0.000 0.343 155 I C -0.205 175.912 176.117 -0.001 0.000 1.426 155 I CA -0.416 60.883 61.300 -0.001 0.000 1.157 155 I CB -0.238 37.761 38.000 -0.001 0.000 1.526 155 I HN 0.091 nan 8.210 nan 0.000 0.461 156 A N 1.786 124.605 122.820 -0.001 0.000 3.215 156 A HA -0.157 4.163 4.320 0.000 0.000 0.263 156 A C 0.371 177.955 177.584 -0.000 0.000 1.303 156 A CA 0.331 52.368 52.037 -0.001 0.000 0.736 156 A CB -2.192 16.808 19.000 -0.000 0.000 1.063 156 A HN 0.713 nan 8.150 nan 0.000 0.402 157 D N 0.413 120.813 120.400 -0.000 0.000 5.309 157 D HA -0.019 4.621 4.640 0.000 0.000 0.182 157 D C 1.219 177.519 176.300 0.000 0.000 1.247 157 D CA 2.851 56.851 54.000 -0.000 0.000 0.736 157 D CB -1.005 39.795 40.800 -0.000 0.000 1.212 157 D HN 2.261 nan 8.370 nan 0.000 0.637 158 K N -0.064 120.336 120.400 0.000 0.000 2.948 158 K HA -0.199 4.121 4.320 0.000 0.000 0.253 158 K C 1.103 177.704 176.600 0.001 0.000 0.970 158 K CA 2.256 58.544 56.287 0.001 0.000 0.716 158 K CB -2.328 30.173 32.500 0.001 0.000 1.249 158 K HN 0.879 nan 8.250 nan 0.000 0.483 159 A N -2.810 120.010 122.820 0.001 0.000 2.287 159 A HA 0.679 4.999 4.320 0.000 0.000 0.214 159 A C 1.472 179.057 177.584 0.001 0.000 1.228 159 A CA 1.512 53.550 52.037 0.001 0.000 0.939 159 A CB 0.729 19.730 19.000 0.000 0.000 0.992 159 A HN 2.107 nan 8.150 nan 0.000 0.502 160 F N -3.174 116.776 119.950 0.000 0.000 2.991 160 F HA 0.414 4.941 4.527 0.000 0.000 0.315 160 F C 0.728 176.529 175.800 0.000 0.000 1.263 160 F CA 0.209 58.210 58.000 0.000 0.000 0.886 160 F CB -1.024 37.977 39.000 0.000 0.000 1.589 160 F HN 0.544 nan 8.300 nan 0.000 0.488 161 Y N -1.592 118.708 120.300 0.000 0.000 2.972 161 Y HA 0.417 4.967 4.550 0.000 0.000 0.211 161 Y C 2.112 178.013 175.900 0.001 0.000 0.969 161 Y CA 1.901 60.001 58.100 0.000 0.000 1.574 161 Y CB -1.165 37.295 38.460 0.000 0.000 1.364 161 Y HN 0.888 nan 8.280 nan 0.000 0.467 162 Q N 0.611 120.412 119.800 0.001 0.000 2.124 162 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 162 Q C 2.116 178.117 176.000 0.001 0.000 0.977 162 Q CA 3.407 59.210 55.803 0.001 0.000 0.850 162 Q CB -1.642 27.097 28.738 0.001 0.000 0.901 162 Q HN 1.178 nan 8.270 nan 0.000 0.429 163 Q N -0.501 119.300 119.800 0.001 0.000 2.084 163 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 163 Q C 1.061 177.062 176.000 0.001 0.000 0.978 163 Q CA 2.236 58.040 55.803 0.001 0.000 0.844 163 Q CB -2.281 26.458 28.738 0.001 0.000 0.898 163 Q HN 0.672 nan 8.270 nan 0.000 0.426 164 P HA -0.092 nan 4.420 nan 0.000 0.217 164 P C 1.451 178.752 177.300 0.001 0.000 1.150 164 P CA 2.475 65.575 63.100 0.001 0.000 0.832 164 P CB -0.857 30.844 31.700 0.001 0.000 0.787 165 D N -0.801 119.600 120.400 0.001 0.000 2.117 165 D HA 0.030 4.670 4.640 0.000 0.000 0.197 165 D C 2.263 178.564 176.300 0.002 0.000 0.987 165 D CA 1.888 55.889 54.000 0.001 0.000 0.829 165 D CB -0.942 39.858 40.800 0.001 0.000 0.961 165 D HN 0.481 nan 8.370 nan 0.000 0.460 166 A N 0.358 123.179 122.820 0.002 0.000 1.898 166 A HA 0.181 4.501 4.320 0.000 0.000 0.216 166 A C 2.295 179.880 177.584 0.002 0.000 1.181 166 A CA 2.413 54.451 52.037 0.002 0.000 0.620 166 A CB -1.125 17.876 19.000 0.002 0.000 0.819 166 A HN 0.595 nan 8.150 nan 0.000 0.442 167 D N -0.754 119.647 120.400 0.002 0.000 2.219 167 D HA 0.137 4.777 4.640 0.000 0.000 0.205 167 D C 1.817 178.118 176.300 0.002 0.000 0.970 167 D CA 2.217 56.218 54.000 0.002 0.000 0.851 167 D CB -0.877 39.923 40.800 0.001 0.000 0.943 167 D HN 0.788 nan 8.370 nan 0.000 0.488 168 I N -0.120 120.451 120.570 0.002 0.000 2.584 168 I HA 0.454 4.624 4.170 0.000 0.000 0.255 168 I C 2.062 178.180 176.117 0.002 0.000 1.145 168 I CA 1.198 62.498 61.300 0.001 0.000 1.462 168 I CB -1.223 36.778 38.000 0.001 0.000 1.102 168 I HN 0.679 nan 8.210 nan 0.000 0.433 205 ? N 0.000 9999.000 9999.000 0.000 0.000 0.000 205 ? HA 0.000 9999.000 9999.000 0.000 0.000 0.000 205 ? CA 0.000 9999.000 9999.000 0.000 0.000 0.000 205 ? CB 0.000 9999.000 9999.000 0.000 0.000 0.000 205 ? HN 0.000 nan 9999.000 nan 0.000 0.000