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 3dbh_1_J DATA FIRST_RESID 101 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.284 176.300 -0.027 0.000 0.000 101 M CA 0.000 55.286 55.300 -0.023 0.000 0.000 101 M CB 0.000 32.582 32.600 -0.031 0.000 0.000 102 L N 4.392 125.599 121.223 -0.027 0.000 2.384 102 L HA 0.646 4.986 4.340 0.000 0.000 0.261 102 L C -0.834 176.013 176.870 -0.037 0.000 1.024 102 L CA -0.292 54.531 54.840 -0.029 0.000 0.899 102 L CB 0.643 42.690 42.059 -0.020 0.000 1.243 102 L HN 0.586 nan 8.230 nan 0.000 0.449 103 I N 0.105 120.644 120.570 -0.051 0.000 2.793 103 I HA 0.599 4.769 4.170 0.000 0.000 0.313 103 I C -0.475 175.602 176.117 -0.065 0.000 0.998 103 I CA -0.805 60.454 61.300 -0.068 0.000 1.140 103 I CB 1.479 39.417 38.000 -0.103 0.000 1.327 103 I HN 0.386 nan 8.210 nan 0.000 0.491 104 K N 2.562 122.918 120.400 -0.073 0.000 2.221 104 K HA 0.721 5.041 4.320 0.000 0.000 0.243 104 K C -1.439 175.096 176.600 -0.108 0.000 0.968 104 K CA -0.956 55.285 56.287 -0.077 0.000 0.846 104 K CB 2.617 35.078 32.500 -0.065 0.000 1.141 104 K HN 0.500 nan 8.250 nan 0.000 0.434 105 V N 2.802 122.651 119.914 -0.109 0.000 2.614 105 V HA 0.207 4.327 4.120 0.000 0.000 0.281 105 V C -1.446 174.578 176.094 -0.117 0.000 1.031 105 V CA -0.727 61.495 62.300 -0.130 0.000 0.899 105 V CB 1.039 32.808 31.823 -0.090 0.000 1.037 105 V HN 0.634 nan 8.190 nan 0.000 0.456 106 K N 3.726 124.019 120.400 -0.178 0.000 2.416 106 K HA 0.281 4.601 4.320 0.000 0.000 0.283 106 K C 0.512 177.102 176.600 -0.018 0.000 1.037 106 K CA 0.305 56.541 56.287 -0.085 0.000 0.995 106 K CB 1.133 33.596 32.500 -0.062 0.000 0.938 106 K HN 0.792 nan 8.250 nan 0.000 0.475 107 T N 1.961 116.514 114.554 -0.002 0.000 2.770 107 T HA 0.058 4.408 4.350 0.000 0.000 0.281 107 T C 1.394 176.112 174.700 0.030 0.000 0.981 107 T CA -0.756 61.350 62.100 0.010 0.000 0.955 107 T CB 0.448 69.317 68.868 0.002 0.000 1.060 107 T HN 0.332 nan 8.240 nan 0.000 0.531 108 L N 1.796 123.034 121.223 0.025 0.000 2.353 108 L HA 0.011 4.351 4.340 0.000 0.000 0.220 108 L C 2.448 179.332 176.870 0.023 0.000 1.133 108 L CA 2.150 57.006 54.840 0.027 0.000 0.798 108 L CB -1.477 40.593 42.059 0.018 0.000 0.922 108 L HN 0.955 nan 8.230 nan 0.000 0.445 109 T N -5.142 109.423 114.554 0.019 0.000 3.105 109 T HA 0.319 4.669 4.350 0.000 0.000 0.253 109 T C 1.376 176.088 174.700 0.019 0.000 1.047 109 T CA 0.497 62.606 62.100 0.015 0.000 0.944 109 T CB 0.428 69.301 68.868 0.009 0.000 1.016 109 T HN 0.401 nan 8.240 nan 0.000 0.544 110 G N 1.520 110.337 108.800 0.028 0.000 2.199 110 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 110 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 110 G C 0.038 174.948 174.900 0.017 0.000 0.982 110 G CA 0.161 45.280 45.100 0.031 0.000 0.632 110 G HN 0.750 nan 8.290 nan 0.000 0.529 111 K N 1.567 121.973 120.400 0.009 0.000 2.383 111 K HA 0.274 4.594 4.320 0.000 0.000 0.286 111 K C 0.212 176.806 176.600 -0.010 0.000 1.051 111 K CA -0.056 56.231 56.287 0.000 0.000 0.974 111 K CB 0.297 32.796 32.500 -0.001 0.000 0.968 111 K HN 0.507 nan 8.250 nan 0.000 0.475 112 E N 6.532 126.723 120.200 -0.015 0.000 2.174 112 E HA 0.233 4.583 4.350 0.000 0.000 0.282 112 E C -0.623 175.959 176.600 -0.029 0.000 0.992 112 E CA -0.694 55.688 56.400 -0.031 0.000 0.803 112 E CB 0.729 30.409 29.700 -0.034 0.000 1.090 112 E HN 0.601 nan 8.360 nan 0.000 0.396 113 I N 0.559 121.107 120.570 -0.036 0.000 2.646 113 I HA 0.542 4.712 4.170 0.000 0.000 0.299 113 I C -0.436 175.658 176.117 -0.038 0.000 1.036 113 I CA -0.985 60.296 61.300 -0.031 0.000 1.074 113 I CB 2.016 39.999 38.000 -0.027 0.000 1.258 113 I HN 0.437 nan 8.210 nan 0.000 0.430 114 E N 4.874 125.055 120.200 -0.032 0.000 2.280 114 E HA 0.691 5.041 4.350 0.000 0.000 0.264 114 E C -0.934 175.646 176.600 -0.034 0.000 1.064 114 E CA -0.836 55.543 56.400 -0.034 0.000 0.900 114 E CB 2.498 32.182 29.700 -0.027 0.000 1.123 114 E HN 0.516 nan 8.360 nan 0.000 0.418 115 I N 0.368 120.916 120.570 -0.037 0.000 2.894 115 I HA 0.172 4.342 4.170 0.000 0.000 0.302 115 I C -0.924 175.174 176.117 -0.032 0.000 1.188 115 I CA -0.815 60.464 61.300 -0.035 0.000 1.014 115 I CB 2.286 40.260 38.000 -0.043 0.000 1.242 115 I HN 0.271 nan 8.210 nan 0.000 0.430 116 D N 5.979 126.363 120.400 -0.026 0.000 2.441 116 D HA 0.525 5.165 4.640 0.000 0.000 0.221 116 D C -0.701 175.584 176.300 -0.024 0.000 1.156 116 D CA 0.309 54.296 54.000 -0.022 0.000 0.896 116 D CB 0.894 41.683 40.800 -0.017 0.000 1.028 116 D HN 0.263 nan 8.370 nan 0.000 0.509 117 I N 1.450 122.003 120.570 -0.027 0.000 2.619 117 I HA 0.212 4.382 4.170 0.000 0.000 0.292 117 I C -0.051 176.052 176.117 -0.023 0.000 1.100 117 I CA -0.786 60.498 61.300 -0.027 0.000 1.043 117 I CB 2.948 40.924 38.000 -0.039 0.000 1.239 117 I HN 0.047 nan 8.210 nan 0.000 0.420 118 E N 6.497 126.686 120.200 -0.017 0.000 2.179 118 E HA 0.373 4.723 4.350 0.000 0.000 0.275 118 E C -1.968 174.626 176.600 -0.010 0.000 0.945 118 E CA -1.984 54.408 56.400 -0.013 0.000 0.792 118 E CB 2.018 31.713 29.700 -0.008 0.000 1.125 118 E HN 0.250 nan 8.360 nan 0.000 0.397 119 P HA -0.210 nan 4.420 nan 0.000 0.222 119 P C 0.911 178.214 177.300 0.005 0.000 1.139 119 P CA 1.214 64.313 63.100 -0.002 0.000 0.790 119 P CB 0.196 31.896 31.700 -0.001 0.000 0.757 120 T N -2.241 112.315 114.554 0.002 0.000 3.014 120 T HA -0.026 4.324 4.350 0.000 0.000 0.263 120 T C 0.540 175.245 174.700 0.008 0.000 1.078 120 T CA 0.138 62.241 62.100 0.005 0.000 1.135 120 T CB -0.689 68.180 68.868 0.002 0.000 0.895 120 T HN -0.035 nan 8.240 nan 0.000 0.480 121 D N 2.881 123.283 120.400 0.004 0.000 2.493 121 D HA 0.086 4.726 4.640 0.000 0.000 0.240 121 D C 0.296 176.605 176.300 0.015 0.000 1.142 121 D CA 0.442 54.445 54.000 0.004 0.000 0.872 121 D CB 0.770 41.566 40.800 -0.005 0.000 1.173 121 D HN 0.447 nan 8.370 nan 0.000 0.467 122 K N 0.895 121.306 120.400 0.018 0.000 2.230 122 K HA 0.080 4.400 4.320 0.000 0.000 0.253 122 K C 1.380 177.995 176.600 0.025 0.000 1.008 122 K CA -0.783 55.523 56.287 0.032 0.000 0.910 122 K CB 0.902 33.419 32.500 0.027 0.000 0.994 122 K HN 0.083 nan 8.250 nan 0.000 0.495 123 V N 1.635 121.574 119.914 0.042 0.000 2.332 123 V HA -0.278 3.842 4.120 0.000 0.000 0.248 123 V C 2.367 178.455 176.094 -0.008 0.000 1.055 123 V CA 2.018 64.320 62.300 0.003 0.000 1.038 123 V CB -0.603 31.223 31.823 0.004 0.000 0.651 123 V HN 0.877 nan 8.190 nan 0.000 0.450 124 E N 0.169 120.373 120.200 0.007 0.000 2.086 124 E HA -0.336 4.014 4.350 0.000 0.000 0.200 124 E C 2.451 179.048 176.600 -0.004 0.000 1.012 124 E CA 2.137 58.539 56.400 0.003 0.000 0.812 124 E CB -0.174 29.532 29.700 0.010 0.000 0.743 124 E HN 0.520 nan 8.360 nan 0.000 0.453 125 R N 0.230 120.728 120.500 -0.004 0.000 2.090 125 R HA -0.072 4.268 4.340 0.000 0.000 0.228 125 R C 2.516 178.806 176.300 -0.016 0.000 1.110 125 R CA 1.143 57.238 56.100 -0.008 0.000 0.973 125 R CB -0.208 30.088 30.300 -0.005 0.000 0.869 125 R HN 0.256 nan 8.270 nan 0.000 0.440 126 I N 1.128 121.684 120.570 -0.023 0.000 2.194 126 I HA -0.329 3.841 4.170 0.000 0.000 0.246 126 I C 2.181 178.277 176.117 -0.034 0.000 1.093 126 I CA 1.611 62.889 61.300 -0.036 0.000 1.355 126 I CB -0.312 37.655 38.000 -0.054 0.000 1.046 126 I HN 0.175 nan 8.210 nan 0.000 0.413 127 K N 0.538 120.920 120.400 -0.030 0.000 2.097 127 K HA -0.221 4.099 4.320 0.000 0.000 0.206 127 K C 2.071 178.660 176.600 -0.019 0.000 1.049 127 K CA 1.359 57.631 56.287 -0.025 0.000 0.933 127 K CB -0.165 32.324 32.500 -0.020 0.000 0.717 127 K HN 0.320 nan 8.250 nan 0.000 0.442 128 E N 0.319 120.509 120.200 -0.016 0.000 2.204 128 E HA -0.168 4.182 4.350 0.000 0.000 0.195 128 E C 1.905 178.497 176.600 -0.014 0.000 0.990 128 E CA 0.736 57.128 56.400 -0.012 0.000 0.821 128 E CB 0.302 29.996 29.700 -0.010 0.000 0.750 128 E HN 0.132 nan 8.360 nan 0.000 0.477 129 R N -0.095 120.394 120.500 -0.019 0.000 2.062 129 R HA -0.060 4.280 4.340 0.000 0.000 0.229 129 R C 2.427 178.715 176.300 -0.020 0.000 1.128 129 R CA 0.771 56.859 56.100 -0.020 0.000 0.960 129 R CB -1.040 29.245 30.300 -0.025 0.000 0.855 129 R HN 0.131 nan 8.270 nan 0.000 0.432 130 V N 1.943 121.843 119.914 -0.023 0.000 2.252 130 V HA -0.295 3.825 4.120 0.000 0.000 0.249 130 V C 2.544 178.628 176.094 -0.016 0.000 1.056 130 V CA 2.279 64.566 62.300 -0.022 0.000 1.022 130 V CB -0.631 31.178 31.823 -0.024 0.000 0.641 130 V HN 0.440 nan 8.190 nan 0.000 0.445 131 E N 0.344 120.536 120.200 -0.014 0.000 2.033 131 E HA -0.346 4.004 4.350 0.000 0.000 0.199 131 E C 2.284 178.878 176.600 -0.010 0.000 1.011 131 E CA 2.065 58.459 56.400 -0.010 0.000 0.815 131 E CB -0.312 29.383 29.700 -0.009 0.000 0.755 131 E HN 0.713 nan 8.360 nan 0.000 0.451 132 E N -0.027 120.167 120.200 -0.010 0.000 2.147 132 E HA -0.282 4.068 4.350 0.000 0.000 0.199 132 E C 1.973 178.568 176.600 -0.010 0.000 1.005 132 E CA 1.664 58.059 56.400 -0.009 0.000 0.810 132 E CB 0.066 29.760 29.700 -0.010 0.000 0.736 132 E HN 0.027 nan 8.360 nan 0.000 0.460 133 K N -0.168 120.225 120.400 -0.012 0.000 2.067 133 K HA -0.019 4.301 4.320 0.000 0.000 0.203 133 K C 1.877 178.471 176.600 -0.010 0.000 1.048 133 K CA 1.155 57.435 56.287 -0.012 0.000 0.954 133 K CB 0.328 32.819 32.500 -0.015 0.000 0.737 133 K HN -0.008 nan 8.250 nan 0.000 0.444 134 E N -1.870 118.324 120.200 -0.010 0.000 2.340 134 E HA 0.168 4.518 4.350 0.000 0.000 0.198 134 E C 0.863 177.459 176.600 -0.006 0.000 0.961 134 E CA 0.874 57.269 56.400 -0.008 0.000 0.905 134 E CB 1.163 30.858 29.700 -0.009 0.000 0.884 134 E HN 0.398 nan 8.360 nan 0.000 0.491 135 G N 1.583 110.380 108.800 -0.006 0.000 2.179 135 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 135 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 135 G C 0.366 175.264 174.900 -0.004 0.000 0.990 135 G CA 0.075 45.172 45.100 -0.005 0.000 0.646 135 G HN 0.205 nan 8.290 nan 0.000 0.517 136 I N 2.604 123.171 120.570 -0.005 0.000 2.483 136 I HA 0.192 4.362 4.170 0.000 0.000 0.291 136 I C -1.867 174.248 176.117 -0.005 0.000 1.112 136 I CA -1.672 59.626 61.300 -0.004 0.000 1.350 136 I CB 0.564 38.562 38.000 -0.005 0.000 1.419 136 I HN -0.114 nan 8.210 nan 0.000 0.523 137 P HA 0.010 nan 4.420 nan 0.000 0.262 137 P C -1.957 175.341 177.300 -0.004 0.000 1.182 137 P CA -0.742 62.356 63.100 -0.003 0.000 0.761 137 P CB 0.161 31.860 31.700 -0.002 0.000 0.795 138 P HA -0.192 nan 4.420 nan 0.000 0.221 138 P C 1.495 178.793 177.300 -0.004 0.000 1.145 138 P CA 1.150 64.247 63.100 -0.006 0.000 0.795 138 P CB -0.053 31.644 31.700 -0.006 0.000 0.775 139 Q N 0.476 120.275 119.800 -0.002 0.000 2.084 139 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 139 Q C 1.725 177.726 176.000 0.000 0.000 0.978 139 Q CA 1.407 57.210 55.803 -0.000 0.000 0.844 139 Q CB -0.178 28.560 28.738 0.000 0.000 0.898 139 Q HN 0.391 nan 8.270 nan 0.000 0.426 140 Q N -0.336 119.464 119.800 -0.000 0.000 2.222 140 Q HA 0.154 4.494 4.340 0.000 0.000 0.206 140 Q C -0.445 175.555 176.000 0.000 0.000 0.877 140 Q CA -0.188 55.616 55.803 0.001 0.000 0.958 140 Q CB 0.438 29.176 28.738 0.001 0.000 1.075 140 Q HN 0.247 nan 8.270 nan 0.000 0.483 141 Q N 1.409 121.208 119.800 -0.002 0.000 2.257 141 Q HA 0.359 4.699 4.340 0.000 0.000 0.255 141 Q C -0.744 175.254 176.000 -0.004 0.000 0.920 141 Q CA -0.522 55.279 55.803 -0.003 0.000 0.927 141 Q CB 1.149 29.883 28.738 -0.008 0.000 1.229 141 Q HN 0.133 nan 8.270 nan 0.000 0.433 142 R N 3.435 123.935 120.500 -0.000 0.000 2.412 142 R HA 0.396 4.736 4.340 0.000 0.000 0.304 142 R C -1.001 175.300 176.300 0.002 0.000 1.066 142 R CA -0.404 55.696 56.100 -0.000 0.000 0.923 142 R CB 0.516 30.820 30.300 0.005 0.000 1.156 142 R HN 0.576 nan 8.270 nan 0.000 0.513 143 L N 3.486 124.701 121.223 -0.014 0.000 2.357 143 L HA 0.586 4.926 4.340 0.000 0.000 0.273 143 L C 0.232 177.096 176.870 -0.010 0.000 1.080 143 L CA -0.510 54.322 54.840 -0.013 0.000 0.803 143 L CB 1.107 43.135 42.059 -0.052 0.000 1.174 143 L HN 0.388 nan 8.230 nan 0.000 0.443 144 I N 2.323 122.921 120.570 0.047 0.000 2.534 144 I HA 0.222 4.392 4.170 0.000 0.000 0.288 144 I C -1.578 174.637 176.117 0.164 0.000 1.077 144 I CA -0.581 60.758 61.300 0.064 0.000 1.051 144 I CB 2.263 40.295 38.000 0.054 0.000 1.234 144 I HN 0.404 nan 8.210 nan 0.000 0.425 145 Y N 5.860 126.141 120.300 -0.032 0.000 2.376 145 Y HA 0.340 4.890 4.550 0.000 0.000 0.326 145 Y C 0.365 176.295 175.900 0.050 0.000 0.970 145 Y CA -1.053 57.055 58.100 0.012 0.000 1.248 145 Y CB 1.212 39.649 38.460 -0.039 0.000 1.117 145 Y HN 0.632 nan 8.280 nan 0.000 0.476 146 S N 4.117 119.603 115.700 -0.357 0.000 3.572 146 S HA -0.144 4.326 4.470 0.000 0.000 0.394 146 S C 1.251 175.769 174.600 -0.137 0.000 0.923 146 S CA 1.273 59.283 58.200 -0.316 0.000 1.291 146 S CB -1.650 61.241 63.200 -0.515 0.000 0.914 146 S HN 1.950 nan 8.310 nan 0.000 0.545 147 G N 0.263 109.018 108.800 -0.075 0.000 2.377 147 G HA2 -0.354 3.606 3.960 0.000 0.000 0.250 147 G HA3 -0.354 3.606 3.960 0.000 0.000 0.250 147 G C 0.045 174.948 174.900 0.006 0.000 1.039 147 G CA 0.774 45.854 45.100 -0.034 0.000 0.625 147 G HN 0.604 nan 8.290 nan 0.000 0.526 148 K N 1.795 122.214 120.400 0.031 0.000 2.297 148 K HA 0.283 4.603 4.320 0.000 0.000 0.286 148 K C 0.715 177.353 176.600 0.063 0.000 1.053 148 K CA -0.052 56.297 56.287 0.104 0.000 0.940 148 K CB 1.091 33.739 32.500 0.247 0.000 1.019 148 K HN 0.783 nan 8.250 nan 0.000 0.475 149 Q N 3.557 123.392 119.800 0.058 0.000 2.456 149 Q HA 0.277 4.617 4.340 0.000 0.000 0.234 149 Q C -0.229 175.759 176.000 -0.020 0.000 1.061 149 Q CA -0.383 55.425 55.803 0.008 0.000 0.896 149 Q CB 0.372 29.120 28.738 0.018 0.000 1.233 149 Q HN 0.392 nan 8.270 nan 0.000 0.506 150 M N 2.519 121.994 119.600 -0.208 0.000 2.274 150 M HA -0.084 4.396 4.480 0.000 0.000 0.377 150 M C 0.234 176.485 176.300 -0.083 0.000 1.428 150 M CA 0.598 55.641 55.300 -0.428 0.000 0.907 150 M CB -0.180 32.028 32.600 -0.654 0.000 1.974 150 M HN 0.635 nan 8.290 nan 0.000 0.479 151 N N 4.301 123.079 118.700 0.130 0.000 2.422 151 N HA 0.016 4.756 4.740 0.000 0.000 0.264 151 N C -0.704 174.867 175.510 0.102 0.000 1.063 151 N CA -0.361 52.766 53.050 0.129 0.000 0.959 151 N CB 0.896 39.487 38.487 0.174 0.000 1.087 151 N HN 0.609 nan 8.380 nan 0.000 0.483 152 D N 2.772 123.201 120.400 0.049 0.000 2.767 152 D HA 0.022 4.662 4.640 0.000 0.000 0.231 152 D C 0.249 176.575 176.300 0.043 0.000 1.105 152 D CA 0.086 54.108 54.000 0.036 0.000 1.024 152 D CB 0.594 41.402 40.800 0.013 0.000 1.123 152 D HN 0.585 nan 8.370 nan 0.000 0.470 153 E N -0.001 120.237 120.200 0.064 0.000 2.552 153 E HA 0.088 4.438 4.350 0.000 0.000 0.189 153 E C -0.259 176.378 176.600 0.061 0.000 0.970 153 E CA 0.087 56.517 56.400 0.050 0.000 1.571 153 E CB 0.440 30.165 29.700 0.042 0.000 2.223 153 E HN 0.096 nan 8.360 nan 0.000 1.018 154 K N 0.123 120.585 120.400 0.103 0.000 2.098 154 K HA 0.408 4.728 4.320 0.000 0.000 0.244 154 K C -0.053 176.625 176.600 0.131 0.000 1.014 154 K CA -0.300 56.053 56.287 0.110 0.000 0.917 154 K CB 1.368 33.959 32.500 0.152 0.000 1.072 154 K HN -0.070 nan 8.250 nan 0.000 0.477 155 T N -0.465 114.149 114.554 0.099 0.000 2.927 155 T HA 0.292 4.642 4.350 0.000 0.000 0.281 155 T C 1.029 175.820 174.700 0.152 0.000 0.998 155 T CA -0.242 61.911 62.100 0.090 0.000 1.019 155 T CB 1.241 70.134 68.868 0.042 0.000 1.061 155 T HN 0.580 nan 8.240 nan 0.000 0.518 156 A N 1.904 124.784 122.820 0.100 0.000 2.178 156 A HA 0.212 4.532 4.320 0.000 0.000 0.218 156 A C 2.318 179.959 177.584 0.095 0.000 1.157 156 A CA 1.741 53.833 52.037 0.092 0.000 0.689 156 A CB -0.911 18.091 19.000 0.003 0.000 0.787 156 A HN 0.935 nan 8.150 nan 0.000 0.465 157 A N 0.088 122.947 122.820 0.065 0.000 1.898 157 A HA -0.052 4.268 4.320 0.000 0.000 0.214 157 A C 1.575 179.173 177.584 0.024 0.000 1.183 157 A CA 1.290 53.349 52.037 0.037 0.000 0.622 157 A CB -0.407 18.601 19.000 0.014 0.000 0.824 157 A HN 0.388 nan 8.150 nan 0.000 0.444 158 D N -1.183 119.207 120.400 -0.018 0.000 2.362 158 D HA -0.170 4.470 4.640 0.000 0.000 0.215 158 D C 0.451 176.528 176.300 -0.371 0.000 0.978 158 D CA 1.316 55.198 54.000 -0.197 0.000 0.921 158 D CB -0.242 40.387 40.800 -0.285 0.000 0.895 158 D HN 0.705 nan 8.370 nan 0.000 0.494 159 Y N -0.512 119.821 120.300 0.055 0.000 2.500 159 Y HA 0.197 4.747 4.550 0.000 0.000 0.246 159 Y C 0.424 176.425 175.900 0.169 0.000 1.146 159 Y CA -0.396 57.777 58.100 0.122 0.000 1.230 159 Y CB 0.448 39.003 38.460 0.159 0.000 1.214 159 Y HN -0.239 nan 8.280 nan 0.000 0.526 160 K N 0.264 120.773 120.400 0.181 0.000 3.192 160 K HA -0.201 4.119 4.320 0.000 0.000 0.278 160 K C -0.554 176.141 176.600 0.159 0.000 1.164 160 K CA 0.443 56.823 56.287 0.156 0.000 0.816 160 K CB -2.112 30.490 32.500 0.170 0.000 1.256 160 K HN 0.341 nan 8.250 nan 0.000 0.497 161 I N 2.263 122.855 120.570 0.037 0.000 2.421 161 I HA 0.031 4.201 4.170 0.000 0.000 0.291 161 I C 0.473 176.545 176.117 -0.075 0.000 1.089 161 I CA 0.063 61.258 61.300 -0.175 0.000 1.354 161 I CB 0.191 38.012 38.000 -0.299 0.000 1.413 161 I HN 0.090 nan 8.210 nan 0.000 0.513 162 L N 7.007 128.209 121.223 -0.036 0.000 2.295 162 L HA 0.421 4.761 4.340 0.000 0.000 0.281 162 L C 1.375 178.233 176.870 -0.019 0.000 1.018 162 L CA -0.468 54.368 54.840 -0.007 0.000 0.841 162 L CB 1.051 43.129 42.059 0.032 0.000 1.218 162 L HN 0.855 nan 8.230 nan 0.000 0.424 163 G N 3.215 111.996 108.800 -0.031 0.000 2.812 163 G HA2 -0.447 3.513 3.960 0.000 0.000 0.366 163 G HA3 -0.447 3.513 3.960 0.000 0.000 0.366 163 G C 1.106 175.989 174.900 -0.029 0.000 1.183 163 G CA 0.993 46.075 45.100 -0.029 0.000 1.076 163 G HN 0.870 nan 8.290 nan 0.000 0.750 164 G N 0.912 109.707 108.800 -0.008 0.000 2.653 164 G HA2 0.288 4.248 3.960 0.000 0.000 0.212 164 G HA3 0.288 4.248 3.960 0.000 0.000 0.212 164 G C 1.034 175.941 174.900 0.012 0.000 1.138 164 G CA 1.530 46.630 45.100 0.000 0.000 0.782 164 G HN 1.682 nan 8.290 nan 0.000 0.535 165 S N -0.739 114.964 115.700 0.005 0.000 2.579 165 S HA 0.463 4.933 4.470 0.000 0.000 0.275 165 S C -0.284 174.320 174.600 0.005 0.000 1.345 165 S CA -0.695 57.534 58.200 0.049 0.000 1.031 165 S CB 2.191 65.381 63.200 -0.016 0.000 0.892 165 S HN 0.005 nan 8.310 nan 0.000 0.529 166 V N 3.147 123.130 119.914 0.115 0.000 2.448 166 V HA 0.398 4.518 4.120 0.000 0.000 0.295 166 V C 0.069 176.199 176.094 0.059 0.000 1.025 166 V CA -0.731 61.577 62.300 0.014 0.000 0.859 166 V CB 1.079 32.887 31.823 -0.025 0.000 0.988 166 V HN 0.834 nan 8.190 nan 0.000 0.431 167 L N 4.001 125.170 121.223 -0.090 0.000 2.431 167 L HA 0.629 4.969 4.340 0.000 0.000 0.260 167 L C -0.669 176.067 176.870 -0.222 0.000 1.098 167 L CA -0.748 54.073 54.840 -0.031 0.000 0.800 167 L CB 1.139 43.151 42.059 -0.078 0.000 1.210 167 L HN 0.652 nan 8.230 nan 0.000 0.465 168 H N 0.654 119.752 119.070 0.047 0.000 2.924 168 H HA 0.375 4.931 4.556 0.000 0.000 0.333 168 H C -0.953 174.378 175.328 0.005 0.000 0.979 168 H CA -0.435 55.627 56.048 0.023 0.000 1.326 168 H CB 1.591 31.368 29.762 0.025 0.000 1.600 168 H HN 0.324 nan 8.280 nan 0.000 0.520 169 L N 4.252 125.534 121.223 0.099 0.000 2.325 169 L HA 0.278 4.618 4.340 0.000 0.000 0.284 169 L C -0.227 176.682 176.870 0.065 0.000 1.089 169 L CA -0.174 54.699 54.840 0.054 0.000 0.836 169 L CB 0.397 42.471 42.059 0.026 0.000 1.184 169 L HN 0.346 nan 8.230 nan 0.000 0.444 170 V N 5.013 124.955 119.914 0.047 0.000 3.158 170 V HA 0.661 4.781 4.120 0.000 0.000 0.315 170 V C -0.747 175.357 176.094 0.017 0.000 1.148 170 V CA -0.576 61.742 62.300 0.031 0.000 1.042 170 V CB 2.746 34.582 31.823 0.021 0.000 1.101 170 V HN 0.542 nan 8.190 nan 0.000 0.448 171 L N 1.928 123.157 121.223 0.010 0.000 2.630 171 L HA 0.722 5.062 4.340 0.000 0.000 0.258 171 L C -0.950 175.922 176.870 0.003 0.000 1.072 171 L CA -0.507 54.336 54.840 0.006 0.000 0.885 171 L CB 2.132 44.195 42.059 0.007 0.000 1.502 171 L HN 0.739 nan 8.230 nan 0.000 0.406 172 R N 1.356 121.858 120.500 0.002 0.000 2.564 172 R HA 0.792 5.132 4.340 0.000 0.000 0.284 172 R C -1.981 174.320 176.300 0.001 0.000 1.031 172 R CA -0.546 55.555 56.100 0.001 0.000 0.904 172 R CB 1.360 31.661 30.300 0.001 0.000 1.199 172 R HN 0.656 nan 8.270 nan 0.000 0.443 173 L N 4.389 125.612 121.223 0.001 0.000 2.334 173 L HA 0.548 4.888 4.340 0.000 0.000 0.275 173 L C 1.165 178.036 176.870 0.001 0.000 1.036 173 L CA -0.782 54.059 54.840 0.001 0.000 0.807 173 L CB 1.942 44.001 42.059 0.000 0.000 1.231 173 L HN 0.678 nan 8.230 nan 0.000 0.438 174 R N 1.348 121.849 120.500 0.001 0.000 2.112 174 R HA 0.123 4.463 4.340 0.000 0.000 0.216 174 R C 1.097 177.398 176.300 0.001 0.000 1.080 174 R CA 0.493 56.594 56.100 0.001 0.000 0.996 174 R CB -0.177 30.124 30.300 0.001 0.000 0.902 174 R HN 0.798 nan 8.270 nan 0.000 0.449 175 G N -0.035 108.765 108.800 0.000 0.000 2.611 175 G HA2 0.460 4.420 3.960 0.000 0.000 0.273 175 G HA3 0.460 4.420 3.960 0.000 0.000 0.273 175 G C -0.018 174.882 174.900 -0.000 0.000 1.305 175 G CA 0.237 45.337 45.100 0.000 0.000 1.010 175 G HN 0.419 nan 8.290 nan 0.000 0.509 176 G N 0.000 108.800 108.800 -0.000 0.000 5.446 176 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 176 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925