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 2ah1_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGLA 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.467 176.600 -0.221 0.000 1.382 71 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 71 E CB 0.000 29.712 29.700 0.021 0.000 0.812 72 V N -1.668 117.997 119.914 -0.416 0.000 2.913 72 V HA -0.082 -20.193 4.120 -40.385 0.000 0.260 72 V C 0.675 176.740 176.094 -0.048 0.000 1.098 72 V CA 1.668 63.626 62.300 -0.570 0.000 1.121 72 V CB -0.472 31.044 31.823 -0.510 0.000 0.714 72 V HN 0.510 nan 8.190 nan 0.000 0.487 73 N N 0.829 119.516 118.700 -0.021 0.000 2.398 73 N HA 0.136 -19.355 4.740 -40.385 0.000 0.188 73 N C 0.672 176.228 175.510 0.078 0.000 1.122 73 N CA 0.766 53.837 53.050 0.036 0.000 0.866 73 N CB 0.358 38.849 38.487 0.005 0.000 0.970 73 N HN 0.606 nan 8.380 nan 0.000 0.462 74 S N -0.668 115.107 115.700 0.125 0.000 2.508 74 S HA 0.182 -19.579 4.470 -40.385 0.000 0.284 74 S C 1.400 176.148 174.600 0.248 0.000 1.192 74 S CA -0.686 57.604 58.200 0.150 0.000 1.070 74 S CB 0.698 63.980 63.200 0.137 0.000 1.004 74 S HN 0.295 nan 8.310 nan 0.000 0.493 75 c N 2.802 121.504 118.600 0.171 0.000 2.419 75 c HA -0.007 -19.668 4.570 -40.385 0.000 0.283 75 c C 1.699 175.912 174.090 0.205 0.000 1.373 75 c CA 0.337 56.770 56.329 0.174 0.000 1.781 75 c CB -1.201 41.358 42.510 0.082 0.000 1.886 75 c HN 0.817 nan 8.230 nan 0.000 0.520 76 D N -1.089 119.422 120.400 0.184 0.000 2.349 76 D HA 0.024 -19.567 4.640 -40.385 0.000 0.224 76 D C 0.498 176.914 176.300 0.194 0.000 1.029 76 D CA 0.028 54.125 54.000 0.160 0.000 0.879 76 D CB -0.351 40.524 40.800 0.125 0.000 0.906 76 D HN 0.651 nan 8.370 nan 0.000 0.528 77 Y N 2.017 122.365 120.300 0.080 0.000 2.712 77 Y HA -0.139 -19.821 4.550 -40.387 0.000 0.333 77 Y C 1.776 177.619 175.900 -0.095 0.000 1.225 77 Y CA -0.679 57.402 58.100 -0.032 0.000 1.499 77 Y CB 0.584 38.924 38.460 -0.200 0.000 1.288 77 Y HN 0.091 nan 8.280 nan 0.000 0.575 78 W N 5.819 126.706 121.300 -0.689 0.000 2.374 78 W HA -0.159 -19.726 4.660 -40.379 0.000 0.288 78 W C 0.856 177.122 176.519 -0.422 0.000 1.218 78 W CA 1.244 58.317 57.345 -0.454 0.000 1.245 78 W CB -0.507 28.713 29.460 -0.400 0.000 1.126 78 W HN 0.615 nan 8.180 nan 0.000 0.545 79 R N -0.024 119.473 120.500 -1.672 0.000 2.285 79 R HA -0.093 -19.984 4.340 -40.385 0.000 0.213 79 R C 1.023 177.149 176.300 -0.290 0.000 1.068 79 R CA 0.868 56.245 56.100 -1.205 0.000 1.004 79 R CB -0.442 29.108 30.300 -1.251 0.000 0.873 79 R HN 0.260 nan 8.270 nan 0.000 0.467 80 H N -0.608 118.414 119.070 -0.080 0.000 2.567 80 H HA 0.036 -19.640 4.556 -40.386 0.000 0.294 80 H C 1.800 177.157 175.328 0.048 0.000 1.050 80 H CA -0.508 55.598 56.048 0.096 0.000 1.168 80 H CB -0.475 29.346 29.762 0.099 0.000 1.422 80 H HN 0.325 nan 8.280 nan 0.000 0.562 81 c N -0.777 117.931 118.600 0.180 0.000 2.437 81 c HA 0.356 -19.305 4.570 -40.385 0.000 0.283 81 c C 1.866 175.981 174.090 0.043 0.000 1.424 81 c CA 0.429 56.831 56.329 0.121 0.000 1.782 81 c CB -0.830 41.773 42.510 0.155 0.000 1.833 81 c HN 0.478 nan 8.230 nan 0.000 0.532 82 A N 0.094 122.876 122.820 -0.063 0.000 2.616 82 A HA 0.583 -19.328 4.320 -40.385 0.000 0.294 82 A C 0.083 177.257 177.584 -0.685 0.000 1.091 82 A CA -0.063 51.807 52.037 -0.278 0.000 0.971 82 A CB -0.115 18.819 19.000 -0.109 0.000 1.222 82 A HN 0.326 nan 8.150 nan 0.000 0.521 83 V N 1.644 121.209 119.914 -0.582 0.000 2.521 83 V HA 0.194 -19.917 4.120 -40.385 0.000 0.286 83 V C -0.310 175.599 176.094 -0.307 0.000 1.034 83 V CA 0.148 62.152 62.300 -0.494 0.000 1.045 83 V CB 1.122 32.781 31.823 -0.273 0.000 0.974 83 V HN 0.512 nan 8.190 nan 0.000 0.480 84 D N 3.871 124.088 120.400 -0.304 0.000 2.446 84 D HA 0.639 -18.951 4.640 -40.385 0.000 0.251 84 D C 0.103 176.213 176.300 -0.317 0.000 1.137 84 D CA 0.609 54.440 54.000 -0.283 0.000 0.890 84 D CB 0.889 41.513 40.800 -0.292 0.000 1.071 84 D HN 0.793 nan 8.370 nan 0.000 0.528 85 G N 1.432 110.045 108.800 -0.312 0.000 2.344 85 G HA2 0.216 -20.055 3.960 -40.385 0.000 0.282 85 G HA3 0.216 -20.055 3.960 -40.385 0.000 0.282 85 G C -1.520 173.174 174.900 -0.343 0.000 1.281 85 G CA -0.966 43.947 45.100 -0.312 0.000 0.877 85 G HN 0.191 nan 8.290 nan 0.000 0.494 86 F N 0.800 120.849 119.950 0.165 0.000 2.420 86 F HA 0.587 -19.113 4.527 -40.378 0.000 0.342 86 F C 0.890 176.647 175.800 -0.071 0.000 1.113 86 F CA -0.835 57.160 58.000 -0.007 0.000 1.059 86 F CB 1.658 40.605 39.000 -0.088 0.000 1.128 86 F HN 0.156 nan 8.300 nan 0.000 0.475 87 L N 3.193 124.447 121.223 0.052 0.000 2.477 87 L HA 0.019 -19.872 4.340 -40.385 0.000 0.272 87 L C 0.817 177.669 176.870 -0.029 0.000 1.157 87 L CA -0.429 54.373 54.840 -0.063 0.000 0.889 87 L CB 0.396 42.365 42.059 -0.149 0.000 1.158 87 L HN 0.935 nan 8.230 nan 0.000 0.473 88 c N 0.537 119.124 118.600 -0.022 0.000 2.410 88 c HA -0.162 -19.823 4.570 -40.385 0.000 0.281 88 c C 2.821 176.901 174.090 -0.017 0.000 1.318 88 c CA 1.202 57.516 56.329 -0.026 0.000 1.776 88 c CB -0.943 41.573 42.510 0.010 0.000 1.942 88 c HN 1.045 nan 8.230 nan 0.000 0.508 89 S N -0.849 114.847 115.700 -0.006 0.000 2.469 89 S HA -0.147 -19.908 4.470 -40.385 0.000 0.238 89 S C 1.256 175.846 174.600 -0.016 0.000 0.998 89 S CA 1.599 59.795 58.200 -0.006 0.000 0.957 89 S CB -0.796 62.405 63.200 0.003 0.000 0.764 89 S HN 0.713 nan 8.310 nan 0.000 0.514 90 c N 0.316 118.902 118.600 -0.024 0.000 2.697 90 c HA 0.393 -19.267 4.570 -40.385 0.000 0.267 90 c C 1.615 175.677 174.090 -0.047 0.000 1.278 90 c CA -0.643 55.669 56.329 -0.029 0.000 1.708 90 c CB -1.694 40.803 42.510 -0.022 0.000 1.860 90 c HN 0.699 nan 8.230 nan 0.000 0.589 91 c N 0.414 118.983 118.600 -0.052 0.000 3.125 91 c HA 0.497 -19.164 4.570 -40.385 0.000 0.284 91 c C 1.860 175.950 174.090 -0.000 0.000 1.386 91 c CA 0.438 56.728 56.329 -0.066 0.000 1.763 91 c CB -1.271 41.139 42.510 -0.167 0.000 2.377 91 c HN 0.761 nan 8.230 nan 0.000 0.620 92 G N 0.645 109.443 108.800 -0.003 0.000 2.176 92 G HA2 -0.039 -20.309 3.960 -40.385 0.000 0.232 92 G HA3 -0.039 -20.309 3.960 -40.385 0.000 0.232 92 G C 0.339 175.246 174.900 0.012 0.000 0.986 92 G CA 0.143 45.247 45.100 0.008 0.000 0.643 92 G HN 0.778 nan 8.290 nan 0.000 0.522 93 G N -1.050 107.758 108.800 0.013 0.000 2.990 93 G HA2 0.924 -19.347 3.960 -40.385 0.000 0.208 93 G HA3 0.924 -19.347 3.960 -40.385 0.000 0.208 93 G C 0.174 175.076 174.900 0.004 0.000 1.334 93 G CA 0.927 46.035 45.100 0.013 0.000 1.024 93 G HN 1.421 nan 8.290 nan 0.000 0.574 94 T N -4.752 109.806 114.554 0.008 0.000 2.742 94 T HA 0.453 -19.428 4.350 -40.385 0.000 0.282 94 T C 1.539 176.252 174.700 0.023 0.000 1.025 94 T CA 0.717 62.821 62.100 0.006 0.000 1.020 94 T CB 0.981 69.848 68.868 -0.002 0.000 1.317 94 T HN 0.864 nan 8.240 nan 0.000 0.538 95 T N -1.480 113.093 114.554 0.032 0.000 2.929 95 T HA -0.044 -19.925 4.350 -40.385 0.000 0.271 95 T C 1.502 176.230 174.700 0.046 0.000 1.085 95 T CA 1.689 63.830 62.100 0.068 0.000 1.125 95 T CB -1.052 67.867 68.868 0.085 0.000 0.874 95 T HN 1.022 nan 8.240 nan 0.000 0.494 96 T N -0.782 113.783 114.554 0.018 0.000 3.145 96 T HA 0.358 -19.523 4.350 -40.385 0.000 0.281 96 T C 0.290 174.986 174.700 -0.007 0.000 1.003 96 T CA -0.048 62.052 62.100 -0.000 0.000 0.901 96 T CB 0.162 69.022 68.868 -0.014 0.000 1.112 96 T HN 0.594 nan 8.240 nan 0.000 0.535 97 T N -0.742 113.815 114.554 0.004 0.000 2.916 97 T HA 0.584 -19.296 4.350 -40.385 0.000 0.298 97 T C -0.182 174.527 174.700 0.016 0.000 1.031 97 T CA -0.680 61.421 62.100 0.002 0.000 0.993 97 T CB 0.838 69.705 68.868 -0.002 0.000 1.045 97 T HN 0.213 nan 8.240 nan 0.000 0.454 98 c N 4.198 122.809 118.600 0.019 0.000 2.652 98 c HA 0.449 -19.212 4.570 -40.385 0.000 0.412 98 c C -1.784 172.327 174.090 0.035 0.000 1.294 98 c CA -0.590 55.762 56.329 0.038 0.000 2.127 98 c CB -0.235 42.297 42.510 0.036 0.000 2.691 98 c HN 0.717 nan 8.230 nan 0.000 0.615 99 P HA 0.105 nan 4.420 nan 0.000 0.267 99 P C -2.481 174.823 177.300 0.007 0.000 1.201 99 P CA -0.511 62.622 63.100 0.054 0.000 0.775 99 P CB -0.293 31.496 31.700 0.148 0.000 0.854 100 P HA 0.004 nan 4.420 nan 0.000 0.262 100 P C 0.949 178.214 177.300 -0.059 0.000 1.182 100 P CA 1.552 64.635 63.100 -0.028 0.000 0.761 100 P CB -0.069 31.616 31.700 -0.024 0.000 0.795 101 G N 1.825 110.591 108.800 -0.057 0.000 2.159 101 G HA2 -0.207 -20.477 3.960 -40.385 0.000 0.256 101 G HA3 -0.207 -20.477 3.960 -40.385 0.000 0.256 101 G C 0.155 174.989 174.900 -0.109 0.000 0.977 101 G CA 0.267 45.321 45.100 -0.077 0.000 0.652 101 G HN 0.810 nan 8.290 nan 0.000 0.531 102 S N -0.663 114.976 115.700 -0.101 0.000 2.537 102 S HA 0.796 -18.965 4.470 -40.385 0.000 0.301 102 S C -0.325 174.264 174.600 -0.019 0.000 1.092 102 S CA 0.036 58.180 58.200 -0.094 0.000 1.048 102 S CB 2.497 65.627 63.200 -0.117 0.000 1.053 102 S HN 0.522 nan 8.310 nan 0.000 0.501 103 T N 4.085 118.642 114.554 0.005 0.000 2.771 103 T HA 0.524 -19.356 4.350 -40.385 0.000 0.281 103 T C -2.745 171.990 174.700 0.059 0.000 0.982 103 T CA -1.316 60.800 62.100 0.027 0.000 0.978 103 T CB 1.179 70.065 68.868 0.030 0.000 0.930 103 T HN 0.453 nan 8.240 nan 0.000 0.447 104 P HA 0.104 nan 4.420 nan 0.000 0.266 104 P C -0.202 177.172 177.300 0.124 0.000 1.195 104 P CA -0.341 62.804 63.100 0.074 0.000 0.768 104 P CB 0.306 32.011 31.700 0.009 0.000 0.838 105 S N 3.286 119.109 115.700 0.205 0.000 2.565 105 S HA 0.314 -19.447 4.470 -40.385 0.000 0.274 105 S C -1.587 173.196 174.600 0.305 0.000 1.309 105 S CA -1.081 57.271 58.200 0.253 0.000 1.043 105 S CB 0.615 64.001 63.200 0.310 0.000 0.939 105 S HN 0.355 nan 8.310 nan 0.000 0.504 106 P HA 0.133 nan 4.420 nan 0.000 0.233 106 P C 0.463 177.899 177.300 0.227 0.000 1.167 106 P CA 0.407 63.631 63.100 0.207 0.000 0.770 106 P CB -0.267 31.518 31.700 0.141 0.000 0.837 107 I N -3.327 117.365 120.570 0.204 0.000 3.170 107 I HA 0.759 -19.302 4.170 -40.385 0.000 0.312 107 I C -0.378 175.618 176.117 -0.202 0.000 1.085 107 I CA -1.229 60.103 61.300 0.053 0.000 0.999 107 I CB 2.326 40.484 38.000 0.263 0.000 1.233 107 I HN -0.184 nan 8.210 nan 0.000 0.467 111 G N 2.589 111.511 108.800 0.203 0.000 2.432 111 G HA2 0.703 -19.568 3.960 -40.385 0.000 0.331 111 G HA3 0.703 -19.568 3.960 -40.385 0.000 0.331 111 G C -1.049 173.937 174.900 0.144 0.000 1.170 111 G CA -0.396 44.862 45.100 0.264 0.000 0.943 111 G HN 0.426 nan 8.290 nan 0.000 0.483 112 T N 0.695 115.337 114.554 0.147 0.000 2.788 112 T HA 0.436 -19.445 4.350 -40.385 0.000 0.296 112 T C -0.511 174.305 174.700 0.194 0.000 1.009 112 T CA -0.131 62.056 62.100 0.145 0.000 0.949 112 T CB 0.285 69.216 68.868 0.104 0.000 0.946 112 T HN 0.555 nan 8.240 nan 0.000 0.453 113 c N 2.832 121.595 118.600 0.272 0.000 2.456 113 c HA 0.497 -19.164 4.570 -40.385 0.000 0.325 113 c C 0.194 174.551 174.090 0.445 0.000 1.217 113 c CA -1.007 55.536 56.329 0.357 0.000 1.687 113 c CB 0.425 43.154 42.510 0.363 0.000 2.270 113 c HN 0.960 nan 8.230 nan 0.000 0.499 114 H N 2.534 121.753 119.070 0.248 0.000 2.668 114 H HA 0.265 -19.410 4.556 -40.386 0.000 0.303 114 H C 0.214 175.469 175.328 -0.122 0.000 1.074 114 H CA 0.366 56.460 56.048 0.077 0.000 1.406 114 H CB 0.489 30.260 29.762 0.015 0.000 1.442 114 H HN 0.651 nan 8.280 nan 0.000 0.482 115 N N 6.671 124.811 118.700 -0.934 0.000 2.411 115 N HA 0.057 -19.434 4.740 -40.385 0.000 0.259 115 N C -1.980 172.875 175.510 -1.091 0.000 1.103 115 N CA -1.934 50.203 53.050 -1.522 0.000 0.954 115 N CB 1.350 39.039 38.487 -1.331 0.000 1.085 115 N HN 0.524 nan 8.380 nan 0.000 0.485 116 P HA -0.024 nan 4.420 nan 0.000 0.237 116 P C 0.173 177.162 177.300 -0.518 0.000 1.178 116 P CA 0.999 63.783 63.100 -0.527 0.000 0.766 116 P CB 0.372 31.804 31.700 -0.447 0.000 0.876 117 H N 0.956 119.819 119.070 -0.344 0.000 2.320 117 H HA -0.041 -19.716 4.556 -40.385 0.000 0.309 117 H C 1.649 176.871 175.328 -0.177 0.000 1.057 117 H CA 1.600 57.520 56.048 -0.213 0.000 1.374 117 H CB -0.188 29.454 29.762 -0.201 0.000 1.421 117 H HN 0.198 nan 8.280 nan 0.000 0.532 118 D N -0.618 119.716 120.400 -0.109 0.000 2.360 118 D HA 0.082 -19.509 4.640 -40.385 0.000 0.210 118 D C 1.554 177.785 176.300 -0.116 0.000 1.047 118 D CA 0.631 54.585 54.000 -0.077 0.000 0.854 118 D CB -0.016 40.767 40.800 -0.027 0.000 0.936 118 D HN 0.462 nan 8.370 nan 0.000 0.514 119 G N 0.477 109.136 108.800 -0.235 0.000 2.168 119 G HA2 -0.331 -20.602 3.960 -40.385 0.000 0.257 119 G HA3 -0.331 -20.602 3.960 -40.385 0.000 0.257 119 G C 0.082 174.870 174.900 -0.185 0.000 0.997 119 G CA 0.541 45.519 45.100 -0.204 0.000 0.708 119 G HN 0.492 nan 8.290 nan 0.000 0.520 120 K N 0.110 120.349 120.400 -0.270 0.000 2.123 120 K HA 0.520 -19.390 4.320 -40.385 0.000 0.248 120 K C -0.813 175.634 176.600 -0.255 0.000 0.969 120 K CA -0.945 55.206 56.287 -0.226 0.000 0.882 120 K CB 0.995 33.323 32.500 -0.285 0.000 1.080 120 K HN 0.039 nan 8.250 nan 0.000 0.441 121 D N 0.953 121.239 120.400 -0.191 0.000 2.177 121 D HA 0.274 -19.317 4.640 -40.385 0.000 0.247 121 D C -0.905 175.279 176.300 -0.192 0.000 1.063 121 D CA -0.030 53.948 54.000 -0.037 0.000 0.867 121 D CB 0.804 41.634 40.800 0.050 0.000 1.168 121 D HN 0.258 nan 8.370 nan 0.000 0.445 122 Y N 0.153 120.528 120.300 0.125 0.000 2.485 122 Y HA 0.383 -19.300 4.550 -40.388 0.000 0.345 122 Y C 0.203 176.170 175.900 0.112 0.000 0.998 122 Y CA -0.988 57.198 58.100 0.143 0.000 1.059 122 Y CB 1.461 40.087 38.460 0.277 0.000 1.234 122 Y HN 0.077 nan 8.280 nan 0.000 0.461 123 L N 4.682 126.024 121.223 0.198 0.000 2.313 123 L HA 0.299 -19.591 4.340 -40.385 0.000 0.282 123 L C -0.783 176.105 176.870 0.030 0.000 1.092 123 L CA -0.226 54.667 54.840 0.087 0.000 0.831 123 L CB 0.210 42.293 42.059 0.040 0.000 1.159 123 L HN 0.396 nan 8.230 nan 0.000 0.442 124 I N 2.497 123.015 120.570 -0.087 0.000 2.404 124 I HA 0.214 -19.847 4.170 -40.385 0.000 0.293 124 I C 0.174 175.998 176.117 -0.488 0.000 0.992 124 I CA -0.175 60.932 61.300 -0.323 0.000 1.149 124 I CB 1.701 39.413 38.000 -0.479 0.000 1.315 124 I HN 0.443 nan 8.210 nan 0.000 0.446 125 S N 6.164 121.620 115.700 -0.408 0.000 2.422 125 S HA 0.445 -19.316 4.470 -40.385 0.000 0.308 125 S C -0.719 173.661 174.600 -0.368 0.000 1.097 125 S CA -0.352 57.646 58.200 -0.336 0.000 1.099 125 S CB 0.011 63.154 63.200 -0.095 0.000 0.976 125 S HN 0.331 nan 8.310 nan 0.000 0.471 126 Y N 5.347 125.572 120.300 -0.125 0.000 2.724 126 Y HA 0.241 -19.459 4.550 -40.417 0.000 0.332 126 Y C 1.236 177.086 175.900 -0.084 0.000 1.276 126 Y CA -0.676 57.396 58.100 -0.046 0.000 1.597 126 Y CB -0.099 38.342 38.460 -0.032 0.000 1.584 126 Y HN 0.590 nan 8.280 nan 0.000 0.478 127 H N 1.378 120.498 119.070 0.084 0.000 2.707 127 H HA 0.066 -19.578 4.556 -40.335 0.000 0.359 127 H C -0.355 175.087 175.328 0.190 0.000 1.113 127 H CA 0.058 56.171 56.048 0.109 0.000 1.422 127 H CB 1.013 30.811 29.762 0.059 0.000 1.443 127 H HN 0.498 nan 8.280 nan 0.000 0.591 128 D N 1.037 121.652 120.400 0.358 0.000 2.340 128 D HA 0.202 -19.388 4.640 -40.385 0.000 0.251 128 D C -0.175 176.270 176.300 0.242 0.000 1.080 128 D CA -0.215 53.992 54.000 0.346 0.000 0.971 128 D CB 1.310 42.392 40.800 0.470 0.000 1.137 128 D HN 0.392 nan 8.370 nan 0.000 0.475 129 c N 0.994 119.690 118.600 0.159 0.000 2.382 129 c HA 0.673 -18.988 4.570 -40.385 0.000 0.327 129 c C 0.139 174.288 174.090 0.098 0.000 1.250 129 c CA -0.603 55.796 56.329 0.117 0.000 1.707 129 c CB 0.180 42.758 42.510 0.113 0.000 2.272 129 c HN 0.560 nan 8.230 nan 0.000 0.506 130 c N 0.734 119.389 118.600 0.091 0.000 3.080 130 c HA 0.890 -18.771 4.570 -40.385 0.000 0.307 130 c C 1.049 175.156 174.090 0.029 0.000 1.311 130 c CA 0.410 56.793 56.329 0.090 0.000 1.533 130 c CB 0.944 43.531 42.510 0.128 0.000 1.970 130 c HN 1.285 nan 8.230 nan 0.000 0.467 131 G N 1.309 110.127 108.800 0.030 0.000 2.141 131 G HA2 -0.168 -20.439 3.960 -40.385 0.000 0.242 131 G HA3 -0.168 -20.439 3.960 -40.385 0.000 0.242 131 G C -0.399 174.464 174.900 -0.062 0.000 0.982 131 G CA 0.367 45.464 45.100 -0.004 0.000 0.662 131 G HN 0.746 nan 8.290 nan 0.000 0.527 132 K N 0.303 120.642 120.400 -0.102 0.000 2.477 132 K HA 0.597 -19.314 4.320 -40.385 0.000 0.255 132 K C 0.661 177.246 176.600 -0.024 0.000 0.952 132 K CA -0.257 55.929 56.287 -0.169 0.000 0.826 132 K CB 1.709 33.898 32.500 -0.517 0.000 1.331 132 K HN 0.243 nan 8.250 nan 0.000 0.437 133 T N -1.049 113.511 114.554 0.011 0.000 2.748 133 T HA 0.299 -19.581 4.350 -40.385 0.000 0.304 133 T C 0.537 175.317 174.700 0.134 0.000 1.041 133 T CA -0.879 61.264 62.100 0.072 0.000 1.033 133 T CB 0.667 69.557 68.868 0.036 0.000 0.995 133 T HN 0.601 nan 8.240 nan 0.000 0.536 134 A N 0.150 123.021 122.820 0.086 0.000 2.566 134 A HA 0.179 -19.732 4.320 -40.385 0.000 0.245 134 A C 1.859 179.270 177.584 -0.289 0.000 1.056 134 A CA -0.147 51.888 52.037 -0.004 0.000 0.757 134 A CB -0.840 18.230 19.000 0.117 0.000 0.979 134 A HN 1.165 nan 8.150 nan 0.000 0.508 135 c N 2.536 120.774 118.600 -0.603 0.000 2.429 135 c HA 0.190 -19.471 4.570 -40.385 0.000 0.277 135 c C 2.233 175.857 174.090 -0.776 0.000 1.262 135 c CA 1.687 57.615 56.329 -0.669 0.000 1.733 135 c CB -1.580 40.444 42.510 -0.809 0.000 2.010 135 c HN 2.154 nan 8.230 nan 0.000 0.483 136 G N 0.294 108.134 108.800 -1.600 0.000 2.179 136 G HA2 -0.240 -20.511 3.960 -40.385 0.000 0.260 136 G HA3 -0.240 -20.511 3.960 -40.385 0.000 0.260 136 G C 0.101 174.704 174.900 -0.494 0.000 0.977 136 G CA 0.550 45.013 45.100 -1.062 0.000 0.641 136 G HN 0.708 nan 8.290 nan 0.000 0.533 137 R N -1.519 118.746 120.500 -0.392 0.000 2.664 137 R HA 0.630 -19.260 4.340 -40.385 0.000 0.286 137 R C 0.900 177.252 176.300 0.086 0.000 0.967 137 R CA -0.060 55.986 56.100 -0.090 0.000 0.933 137 R CB 1.275 31.512 30.300 -0.105 0.000 1.146 137 R HN 0.654 nan 8.270 nan 0.000 0.468 138 c N 1.848 120.504 118.600 0.094 0.000 4.056 138 c HA -0.139 -19.799 4.570 -40.385 0.000 0.302 138 c C 0.538 174.722 174.090 0.157 0.000 1.356 138 c CA 0.384 56.770 56.329 0.096 0.000 2.074 138 c CB -2.389 40.146 42.510 0.043 0.000 1.328 138 c HN 0.791 nan 8.230 nan 0.000 0.684 139 Q N -0.171 119.758 119.800 0.215 0.000 2.313 139 Q HA 0.449 -19.442 4.340 -40.385 0.000 0.266 139 Q C 0.001 175.994 176.000 -0.011 0.000 0.989 139 Q CA 0.350 56.212 55.803 0.098 0.000 0.890 139 Q CB 0.511 29.310 28.738 0.102 0.000 1.200 139 Q HN 0.813 nan 8.270 nan 0.000 0.396 140 c N 3.498 122.044 118.600 -0.090 0.000 2.707 140 c HA 0.553 -19.107 4.570 -40.385 0.000 0.313 140 c C -0.330 173.685 174.090 -0.124 0.000 1.209 140 c CA -0.845 55.437 56.329 -0.080 0.000 1.635 140 c CB 1.600 44.064 42.510 -0.076 0.000 2.206 140 c HN 0.966 nan 8.230 nan 0.000 0.485 141 N N 0.785 119.428 118.700 -0.094 0.000 2.710 141 N HA 0.331 -19.160 4.740 -40.385 0.000 0.244 141 N C -1.157 174.306 175.510 -0.080 0.000 1.321 141 N CA 0.125 53.108 53.050 -0.112 0.000 0.758 141 N CB 0.828 39.253 38.487 -0.104 0.000 1.284 141 N HN 0.733 nan 8.380 nan 0.000 0.530 142 T N 1.029 115.531 114.554 -0.087 0.000 2.888 142 T HA 0.419 -19.462 4.350 -40.385 0.000 0.284 142 T C 0.250 174.907 174.700 -0.070 0.000 1.017 142 T CA -0.453 61.616 62.100 -0.051 0.000 1.022 142 T CB 1.846 70.707 68.868 -0.012 0.000 1.013 142 T HN 0.198 nan 8.240 nan 0.000 0.465 143 Q N 0.670 120.449 119.800 -0.035 0.000 2.055 143 Q HA 0.159 -19.732 4.340 -40.385 0.000 0.226 143 Q C -0.181 175.820 176.000 0.002 0.000 0.805 143 Q CA -0.138 55.647 55.803 -0.031 0.000 1.072 143 Q CB 0.767 29.489 28.738 -0.027 0.000 1.219 143 Q HN 0.611 nan 8.270 nan 0.000 0.451 144 T N 2.480 117.047 114.554 0.021 0.000 2.792 144 T HA 0.039 -19.842 4.350 -40.385 0.000 0.286 144 T C 0.838 175.572 174.700 0.056 0.000 0.970 144 T CA 0.324 62.451 62.100 0.046 0.000 1.187 144 T CB 0.225 69.136 68.868 0.072 0.000 0.915 144 T HN 0.234 nan 8.240 nan 0.000 0.529 145 R N 0.226 120.756 120.500 0.049 0.000 3.994 145 R HA -0.131 -20.021 4.340 -40.385 0.000 0.403 145 R C 0.227 176.558 176.300 0.052 0.000 1.126 145 R CA 0.607 56.740 56.100 0.055 0.000 1.143 145 R CB -1.255 29.088 30.300 0.071 0.000 1.695 145 R HN 0.739 nan 8.270 nan 0.000 0.555 146 E N 1.772 121.995 120.200 0.038 0.000 2.360 146 E HA 0.172 -19.709 4.350 -40.385 0.000 0.269 146 E C -0.128 176.492 176.600 0.033 0.000 1.022 146 E CA 0.164 56.585 56.400 0.036 0.000 0.887 146 E CB 0.608 30.314 29.700 0.009 0.000 0.990 146 E HN 0.004 nan 8.360 nan 0.000 0.426 147 R N 3.441 123.961 120.500 0.034 0.000 2.888 147 R HA 0.518 -19.373 4.340 -40.385 0.000 0.266 147 R C -2.299 173.922 176.300 -0.132 0.000 1.020 147 R CA -2.248 53.823 56.100 -0.048 0.000 0.963 147 R CB 0.829 31.096 30.300 -0.056 0.000 1.197 147 R HN 0.408 nan 8.270 nan 0.000 0.481 148 P HA 0.097 nan 4.420 nan 0.000 0.275 148 P C 0.773 177.504 177.300 -0.948 0.000 1.270 148 P CA -0.140 62.514 63.100 -0.744 0.000 0.791 148 P CB 0.353 31.617 31.700 -0.727 0.000 1.089 149 G N -0.499 107.700 108.800 -1.002 0.000 2.535 149 G HA2 -0.234 -20.505 3.960 -40.385 0.000 0.218 149 G HA3 -0.234 -20.505 3.960 -40.385 0.000 0.218 149 G C 0.863 175.713 174.900 -0.084 0.000 1.122 149 G CA 0.544 45.403 45.100 -0.401 0.000 0.769 149 G HN 0.638 nan 8.290 nan 0.000 0.549 150 Y N -0.284 119.983 120.300 -0.056 0.000 2.583 150 Y HA 0.353 -19.319 4.550 -40.370 0.000 0.293 150 Y C 0.760 176.689 175.900 0.048 0.000 1.157 150 Y CA -0.523 57.569 58.100 -0.013 0.000 1.315 150 Y CB -0.120 38.322 38.460 -0.030 0.000 1.021 150 Y HN 0.212 nan 8.280 nan 0.000 0.536 151 E N 0.340 120.511 120.200 -0.049 0.000 3.167 151 E HA 0.109 -19.771 4.350 -40.385 0.000 0.212 151 E C -0.177 176.506 176.600 0.138 0.000 1.143 151 E CA -0.450 56.004 56.400 0.089 0.000 1.002 151 E CB -0.067 29.654 29.700 0.035 0.000 1.315 151 E HN 0.258 nan 8.360 nan 0.000 0.422 152 F N 0.508 120.451 119.950 -0.011 0.000 2.134 152 F HA -0.099 -19.623 4.527 -40.085 0.000 0.299 152 F C 1.095 176.877 175.800 -0.030 0.000 1.097 152 F CA 1.180 59.122 58.000 -0.095 0.000 1.264 152 F CB 0.080 38.917 39.000 -0.271 0.000 1.001 152 F HN 0.317 nan 8.300 nan 0.000 0.479 153 F N -0.362 119.686 119.950 0.162 0.000 2.804 153 F HA 0.086 -19.634 4.527 -40.412 0.000 0.303 153 F C 1.409 177.164 175.800 -0.076 0.000 1.154 153 F CA 0.299 58.248 58.000 -0.085 0.000 1.401 153 F CB -0.338 38.582 39.000 -0.134 0.000 1.106 153 F HN -0.109 nan 8.300 nan 0.000 0.568 154 L N -1.116 120.190 121.223 0.138 0.000 2.728 154 L HA 0.139 -19.752 4.340 -40.385 0.000 0.238 154 L C 0.368 177.314 176.870 0.127 0.000 1.143 154 L CA 0.069 54.973 54.840 0.107 0.000 0.937 154 L CB -0.188 41.926 42.059 0.092 0.000 1.225 154 L HN 0.170 nan 8.230 nan 0.000 0.507 155 H N 1.294 120.371 119.070 0.011 0.000 2.459 155 H HA 0.173 -19.504 4.556 -40.389 0.000 0.332 155 H C -0.077 175.279 175.328 0.047 0.000 1.094 155 H CA -0.395 55.638 56.048 -0.025 0.000 1.224 155 H CB 1.509 31.216 29.762 -0.091 0.000 1.449 155 H HN 0.141 nan 8.280 nan 0.000 0.484 156 N N 2.816 121.272 118.700 -0.407 0.000 2.200 156 N HA -0.025 -19.515 4.740 -40.385 0.000 0.224 156 N C -0.793 174.388 175.510 -0.548 0.000 1.179 156 N CA -0.354 52.488 53.050 -0.348 0.000 0.877 156 N CB 0.394 38.751 38.487 -0.216 0.000 1.072 156 N HN 0.446 nan 8.380 nan 0.000 0.519 157 D N 0.613 120.455 120.400 -0.931 0.000 2.395 157 D HA 0.092 -19.499 4.640 -40.385 0.000 0.226 157 D C 0.306 176.298 176.300 -0.513 0.000 1.146 157 D CA 0.067 53.711 54.000 -0.592 0.000 0.830 157 D CB 0.815 41.417 40.800 -0.330 0.000 0.958 157 D HN 0.324 nan 8.370 nan 0.000 0.501 158 V N -1.888 117.630 119.914 -0.659 0.000 3.001 158 V HA 0.519 -19.592 4.120 -40.385 0.000 0.314 158 V C -0.148 175.478 176.094 -0.779 0.000 1.099 158 V CA -1.309 60.616 62.300 -0.626 0.000 0.989 158 V CB 2.169 33.585 31.823 -0.677 0.000 1.040 158 V HN -0.222 nan 8.190 nan 0.000 0.434 159 N N 1.658 119.992 118.700 -0.610 0.000 2.402 159 N HA 0.247 -19.244 4.740 -40.385 0.000 0.252 159 N C 0.061 175.294 175.510 -0.462 0.000 1.118 159 N CA -0.362 52.408 53.050 -0.466 0.000 0.945 159 N CB 0.374 38.715 38.487 -0.243 0.000 1.147 159 N HN 0.876 nan 8.380 nan 0.000 0.495 160 W N 2.111 123.365 121.300 -0.075 0.000 2.961 160 W HA 0.050 4.528 4.660 -0.304 0.000 0.240 160 W C 1.416 177.987 176.519 0.088 0.000 1.305 160 W CA -0.412 56.930 57.345 -0.005 0.000 1.465 160 W CB 0.100 29.547 29.460 -0.020 0.000 1.135 160 W HN 0.557 nan 8.180 nan 0.000 0.688 161 c N 0.984 119.731 118.600 0.245 0.000 2.576 161 c HA -0.066 -19.726 4.570 -40.385 0.000 0.267 161 c C 2.660 176.840 174.090 0.150 0.000 1.364 161 c CA 0.355 56.818 56.329 0.224 0.000 1.723 161 c CB -1.793 40.862 42.510 0.242 0.000 1.778 161 c HN 0.516 nan 8.230 nan 0.000 0.572 162 M N 0.386 120.042 119.600 0.093 0.000 2.346 162 M HA -0.058 -19.808 4.480 -40.385 0.000 0.263 162 M C 1.666 178.023 176.300 0.096 0.000 1.064 162 M CA 2.351 57.683 55.300 0.053 0.000 1.083 162 M CB -0.406 32.183 32.600 -0.018 0.000 1.399 162 M HN 0.213 nan 8.290 nan 0.000 0.435 163 A N 0.394 123.302 122.820 0.146 0.000 2.390 163 A HA 0.309 -19.602 4.320 -40.385 0.000 0.232 163 A C 0.296 177.954 177.584 0.124 0.000 1.233 163 A CA -0.567 51.554 52.037 0.141 0.000 0.907 163 A CB -0.296 18.813 19.000 0.182 0.000 0.967 163 A HN 0.563 nan 8.150 nan 0.000 0.512 164 N N 0.136 118.910 118.700 0.124 0.000 2.444 164 N HA 0.002 -19.489 4.740 -40.385 0.000 0.255 164 N C 0.826 176.384 175.510 0.079 0.000 1.255 164 N CA 0.073 53.187 53.050 0.106 0.000 0.933 164 N CB 0.718 39.274 38.487 0.114 0.000 1.143 164 N HN 0.500 nan 8.380 nan 0.000 0.453 165 E N 0.801 121.040 120.200 0.065 0.000 2.085 165 E HA -0.199 -20.080 4.350 -40.385 0.000 0.194 165 E C 0.058 176.686 176.600 0.046 0.000 0.994 165 E CA 1.067 57.497 56.400 0.050 0.000 0.801 165 E CB 0.212 29.935 29.700 0.040 0.000 0.743 165 E HN 0.420 nan 8.360 nan 0.000 0.453 166 N N -0.292 118.438 118.700 0.049 0.000 2.442 166 N HA 0.031 -19.460 4.740 -40.385 0.000 0.274 166 N C -0.239 175.312 175.510 0.068 0.000 1.002 166 N CA 0.060 53.139 53.050 0.048 0.000 0.910 166 N CB 1.731 40.238 38.487 0.034 0.000 1.244 166 N HN 0.021 nan 8.380 nan 0.000 0.492 167 S N 1.039 116.782 115.700 0.072 0.000 2.603 167 S HA 0.020 -19.741 4.470 -40.385 0.000 0.220 167 S C 0.501 175.171 174.600 0.117 0.000 0.967 167 S CA -0.168 58.087 58.200 0.092 0.000 0.920 167 S CB -0.341 62.901 63.200 0.071 0.000 0.773 167 S HN 0.472 nan 8.310 nan 0.000 0.529 168 T N 3.671 118.288 114.554 0.105 0.000 2.888 168 T HA 0.220 -19.661 4.350 -40.385 0.000 0.301 168 T C -0.523 174.292 174.700 0.192 0.000 1.001 168 T CA -0.152 62.027 62.100 0.131 0.000 1.147 168 T CB -0.092 68.827 68.868 0.085 0.000 0.931 168 T HN 0.377 nan 8.240 nan 0.000 0.541 169 F N 3.539 123.547 119.950 0.097 0.000 2.420 169 F HA 0.341 -19.360 4.527 -40.379 0.000 0.352 169 F C 0.928 176.855 175.800 0.212 0.000 1.108 169 F CA -0.611 57.468 58.000 0.131 0.000 1.162 169 F CB 0.769 39.820 39.000 0.085 0.000 1.118 169 F HN 0.721 nan 8.300 nan 0.000 0.510 170 H N 4.968 123.628 119.070 -0.684 0.000 2.368 170 H HA 0.293 -19.384 4.556 -40.388 0.000 0.311 170 H C -0.148 174.735 175.328 -0.742 0.000 1.042 170 H CA 1.185 56.908 56.048 -0.542 0.000 1.377 170 H CB 0.451 30.058 29.762 -0.259 0.000 1.473 170 H HN 0.702 nan 8.280 nan 0.000 0.593 171 c N -1.397 116.650 118.600 -0.921 0.000 3.312 171 c HA 0.674 -18.986 4.570 -40.385 0.000 0.332 171 c C -0.699 173.328 174.090 -0.106 0.000 1.340 171 c CA -0.785 55.248 56.329 -0.493 0.000 1.265 171 c CB 1.290 43.602 42.510 -0.329 0.000 1.563 171 c HN 0.402 nan 8.230 nan 0.000 0.471 172 T N 2.390 117.027 114.554 0.139 0.000 2.824 172 T HA 0.723 -19.158 4.350 -40.385 0.000 0.280 172 T C 0.381 175.174 174.700 0.156 0.000 0.995 172 T CA 0.030 62.271 62.100 0.235 0.000 1.009 172 T CB 1.412 70.415 68.868 0.225 0.000 0.955 172 T HN 1.146 nan 8.240 nan 0.000 0.452 173 T N -0.383 114.292 114.554 0.202 0.000 2.944 173 T HA 0.628 -19.253 4.350 -40.385 0.000 0.284 173 T C -0.147 174.696 174.700 0.237 0.000 1.010 173 T CA -0.859 61.346 62.100 0.174 0.000 1.025 173 T CB 1.189 70.138 68.868 0.136 0.000 1.079 173 T HN 0.305 nan 8.240 nan 0.000 0.516 174 S N 1.175 116.979 115.700 0.174 0.000 2.259 174 S HA 0.412 -19.349 4.470 -40.385 0.000 0.181 174 S C -0.478 174.080 174.600 -0.069 0.000 1.589 174 S CA -0.714 57.533 58.200 0.078 0.000 1.234 174 S CB 0.439 63.840 63.200 0.335 0.000 1.119 174 S HN 0.686 nan 8.310 nan 0.000 0.458 175 V N 3.563 123.413 119.914 -0.108 0.000 2.432 175 V HA 0.290 -19.821 4.120 -40.385 0.000 0.271 175 V C 0.154 176.180 176.094 -0.112 0.000 1.046 175 V CA -0.722 61.538 62.300 -0.067 0.000 0.945 175 V CB 0.949 32.777 31.823 0.008 0.000 0.992 175 V HN 0.670 nan 8.190 nan 0.000 0.471 176 L N 6.553 127.722 121.223 -0.090 0.000 2.369 176 L HA 0.250 -19.641 4.340 -40.385 0.000 0.279 176 L C 0.799 177.664 176.870 -0.008 0.000 1.108 176 L CA 0.812 55.612 54.840 -0.066 0.000 0.852 176 L CB 1.214 43.233 42.059 -0.066 0.000 1.169 176 L HN 0.471 nan 8.230 nan 0.000 0.452 177 V N 4.652 124.575 119.914 0.015 0.000 2.374 177 V HA 0.530 -19.581 4.120 -40.385 0.000 0.241 177 V C 1.175 177.317 176.094 0.081 0.000 1.034 177 V CA 1.066 63.385 62.300 0.032 0.000 1.037 177 V CB -0.622 31.208 31.823 0.012 0.000 0.682 177 V HN 1.036 nan 8.190 nan 0.000 0.463 178 G N -1.326 107.567 108.800 0.155 0.000 2.327 178 G HA2 0.259 -20.012 3.960 -40.385 0.000 0.291 178 G HA3 0.259 -20.012 3.960 -40.385 0.000 0.291 178 G C -1.515 173.508 174.900 0.205 0.000 1.290 178 G CA -0.942 44.282 45.100 0.207 0.000 0.857 178 G HN 0.112 nan 8.290 nan 0.000 0.520 179 L N 1.016 122.258 121.223 0.031 0.000 2.456 179 L HA 0.477 -19.413 4.340 -40.385 0.000 0.272 179 L C 1.390 178.181 176.870 -0.130 0.000 1.189 179 L CA 0.061 54.752 54.840 -0.249 0.000 0.846 179 L CB 0.840 42.744 42.059 -0.260 0.000 1.111 179 L HN 0.919 nan 8.230 nan 0.000 0.475 180 A N 0.000 122.727 122.820 -0.155 0.000 2.254 180 A HA 0.000 -19.911 4.320 -40.385 0.000 0.244 180 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 180 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486