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 3bs9_1_A DATA FIRST_RESID 94 DATA SEQUENCE HFHVFVGDLS PEITTAAIAA AFAPFGRISD ARVVKDMATG KSKGYGFVSF DATA SEQUENCE FNKWDAENAI QQMGGQWLGG RQIRTNWAT 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 94 H HA 0.000 nan 4.556 nan 0.000 0.296 94 H C 0.000 174.630 175.328 -1.163 0.000 0.993 94 H CA 0.000 55.679 56.048 -0.615 0.000 1.023 94 H CB 0.000 29.518 29.762 -0.406 0.000 1.292 95 F N 1.706 121.501 119.950 -0.259 0.000 2.460 95 F HA 0.373 4.929 4.527 0.049 0.000 0.341 95 F C -0.181 175.508 175.800 -0.185 0.000 1.130 95 F CA -0.647 57.251 58.000 -0.171 0.000 0.962 95 F CB 1.175 40.252 39.000 0.129 0.000 1.171 95 F HN 0.318 nan 8.300 nan 0.000 0.436 96 H N 2.373 121.696 119.070 0.422 0.000 2.458 96 H HA 0.598 5.182 4.556 0.047 0.000 0.330 96 H C -0.653 174.889 175.328 0.357 0.000 1.111 96 H CA -0.848 55.397 56.048 0.327 0.000 1.245 96 H CB 2.632 32.519 29.762 0.209 0.000 1.456 96 H HN 0.486 nan 8.280 nan 0.000 0.488 97 V N 4.376 124.488 119.914 0.329 0.000 2.448 97 V HA 0.339 4.487 4.120 0.047 0.000 0.295 97 V C -0.939 175.238 176.094 0.138 0.000 1.025 97 V CA -0.874 61.514 62.300 0.148 0.000 0.859 97 V CB 1.174 32.979 31.823 -0.030 0.000 0.988 97 V HN 0.556 nan 8.190 nan 0.000 0.431 98 F N 7.631 127.591 119.950 0.017 0.000 2.396 98 F HA 0.678 5.231 4.527 0.043 0.000 0.343 98 F C -0.031 175.646 175.800 -0.206 0.000 1.104 98 F CA -0.194 57.713 58.000 -0.156 0.000 1.161 98 F CB 1.552 40.499 39.000 -0.087 0.000 1.146 98 F HN 0.602 nan 8.300 nan 0.000 0.522 99 V N 4.691 123.939 119.914 -1.110 0.000 2.376 99 V HA 0.877 5.025 4.120 0.047 0.000 0.287 99 V C -0.026 175.476 176.094 -0.986 0.000 1.015 99 V CA -0.136 61.721 62.300 -0.738 0.000 0.834 99 V CB 0.443 32.009 31.823 -0.427 0.000 1.001 99 V HN 1.039 nan 8.190 nan 0.000 0.428 100 G N 2.147 110.538 108.800 -0.682 0.000 2.552 100 G HA2 0.598 4.587 3.960 0.047 0.000 0.318 100 G HA3 0.598 4.587 3.960 0.047 0.000 0.318 100 G C -0.354 174.466 174.900 -0.134 0.000 1.240 100 G CA -0.397 44.492 45.100 -0.353 0.000 1.002 100 G HN 0.882 nan 8.290 nan 0.000 0.493 101 D N -1.057 119.318 120.400 -0.042 0.000 2.689 101 D HA -0.142 4.526 4.640 0.047 0.000 0.237 101 D C 0.305 176.570 176.300 -0.058 0.000 1.148 101 D CA 0.706 54.681 54.000 -0.041 0.000 0.656 101 D CB -0.998 39.763 40.800 -0.066 0.000 1.050 101 D HN 0.234 nan 8.370 nan 0.000 0.426 102 L N 0.152 121.345 121.223 -0.051 0.000 2.349 102 L HA 0.193 4.561 4.340 0.047 0.000 0.275 102 L C 1.284 178.146 176.870 -0.015 0.000 1.115 102 L CA -0.141 54.673 54.840 -0.043 0.000 0.820 102 L CB 1.326 43.344 42.059 -0.067 0.000 1.135 102 L HN -0.018 nan 8.230 nan 0.000 0.445 103 S N 3.113 118.817 115.700 0.006 0.000 2.562 103 S HA 0.147 4.646 4.470 0.047 0.000 0.281 103 S C -1.410 173.198 174.600 0.014 0.000 1.333 103 S CA -1.155 57.061 58.200 0.027 0.000 1.052 103 S CB 1.065 64.304 63.200 0.064 0.000 0.884 103 S HN 0.396 nan 8.310 nan 0.000 0.506 104 P HA -0.187 nan 4.420 nan 0.000 0.218 104 P C 1.244 178.545 177.300 0.002 0.000 1.152 104 P CA 1.155 64.257 63.100 0.004 0.000 0.857 104 P CB 0.020 31.726 31.700 0.011 0.000 0.787 105 E N -0.199 120.009 120.200 0.013 0.000 2.482 105 E HA -0.071 4.308 4.350 0.047 0.000 0.196 105 E C 0.335 176.941 176.600 0.010 0.000 1.047 105 E CA 0.287 56.694 56.400 0.012 0.000 0.869 105 E CB -0.736 28.975 29.700 0.019 0.000 0.836 105 E HN 0.225 nan 8.360 nan 0.000 0.520 106 I N 3.277 123.852 120.570 0.008 0.000 2.436 106 I HA 0.007 4.205 4.170 0.047 0.000 0.289 106 I C 0.798 176.909 176.117 -0.010 0.000 1.083 106 I CA 0.183 61.488 61.300 0.008 0.000 1.372 106 I CB 1.162 39.170 38.000 0.013 0.000 1.408 106 I HN -0.010 nan 8.210 nan 0.000 0.516 107 T N 0.609 115.161 114.554 -0.003 0.000 2.912 107 T HA 0.264 4.642 4.350 0.047 0.000 0.280 107 T C 1.267 175.958 174.700 -0.014 0.000 0.989 107 T CA -0.621 61.472 62.100 -0.013 0.000 0.995 107 T CB 1.137 70.002 68.868 -0.005 0.000 1.077 107 T HN 0.548 nan 8.240 nan 0.000 0.531 108 T N 1.290 115.830 114.554 -0.023 0.000 2.665 108 T HA -0.120 4.258 4.350 0.047 0.000 0.268 108 T C 2.356 177.052 174.700 -0.006 0.000 1.035 108 T CA 1.748 63.833 62.100 -0.025 0.000 1.151 108 T CB -0.941 67.910 68.868 -0.027 0.000 0.862 108 T HN 0.814 nan 8.240 nan 0.000 0.438 109 A N 1.209 124.031 122.820 0.003 0.000 1.972 109 A HA 0.148 4.497 4.320 0.047 0.000 0.219 109 A C 2.608 180.214 177.584 0.036 0.000 1.169 109 A CA 1.820 53.867 52.037 0.017 0.000 0.635 109 A CB -0.962 18.047 19.000 0.015 0.000 0.810 109 A HN 0.527 nan 8.150 nan 0.000 0.446 110 A N 0.591 123.432 122.820 0.036 0.000 1.898 110 A HA -0.039 4.309 4.320 0.047 0.000 0.216 110 A C 2.133 179.775 177.584 0.097 0.000 1.181 110 A CA 1.441 53.511 52.037 0.056 0.000 0.620 110 A CB -0.708 18.319 19.000 0.045 0.000 0.819 110 A HN 0.975 nan 8.150 nan 0.000 0.442 111 I N -3.167 117.459 120.570 0.093 0.000 2.500 111 I HA 0.084 4.282 4.170 0.047 0.000 0.252 111 I C 2.336 178.582 176.117 0.215 0.000 1.142 111 I CA 1.163 62.570 61.300 0.178 0.000 1.451 111 I CB -0.428 37.604 38.000 0.053 0.000 1.093 111 I HN 0.155 nan 8.210 nan 0.000 0.430 112 A N 1.832 124.709 122.820 0.095 0.000 1.877 112 A HA -0.035 4.313 4.320 0.047 0.000 0.216 112 A C 2.599 180.271 177.584 0.147 0.000 1.186 112 A CA 2.053 54.137 52.037 0.078 0.000 0.620 112 A CB -1.080 17.935 19.000 0.026 0.000 0.822 112 A HN 0.590 nan 8.150 nan 0.000 0.443 113 A N -0.215 122.680 122.820 0.125 0.000 1.902 113 A HA 0.169 4.517 4.320 0.047 0.000 0.217 113 A C 2.494 180.166 177.584 0.147 0.000 1.181 113 A CA 2.083 54.189 52.037 0.115 0.000 0.623 113 A CB -1.007 18.039 19.000 0.078 0.000 0.818 113 A HN 1.097 nan 8.150 nan 0.000 0.443 114 A N -1.681 121.251 122.820 0.186 0.000 1.972 114 A HA 0.045 4.394 4.320 0.047 0.000 0.219 114 A C 1.780 179.453 177.584 0.148 0.000 1.169 114 A CA 1.347 53.470 52.037 0.143 0.000 0.635 114 A CB -0.591 18.491 19.000 0.137 0.000 0.810 114 A HN 0.506 nan 8.150 nan 0.000 0.446 115 F N -1.006 119.090 119.950 0.243 0.000 2.749 115 F HA 0.287 4.839 4.527 0.042 0.000 0.300 115 F C 2.398 178.490 175.800 0.486 0.000 1.103 115 F CA 0.243 58.518 58.000 0.459 0.000 1.342 115 F CB 0.101 39.316 39.000 0.360 0.000 1.098 115 F HN 0.236 nan 8.300 nan 0.000 0.586 116 A N 1.204 124.257 122.820 0.389 0.000 1.917 116 A HA -0.178 4.170 4.320 0.047 0.000 0.219 116 A C -0.241 177.480 177.584 0.229 0.000 1.182 116 A CA 1.710 53.912 52.037 0.276 0.000 0.633 116 A CB -1.878 17.215 19.000 0.156 0.000 0.819 116 A HN 0.211 nan 8.150 nan 0.000 0.448 117 P HA -0.123 nan 4.420 nan 0.000 0.221 117 P C 0.684 177.832 177.300 -0.255 0.000 1.145 117 P CA 0.923 63.913 63.100 -0.183 0.000 0.795 117 P CB -0.172 31.275 31.700 -0.421 0.000 0.775 118 F N -1.356 118.709 119.950 0.191 0.000 2.710 118 F HA 0.320 4.879 4.527 0.053 0.000 0.298 118 F C 1.618 177.512 175.800 0.156 0.000 1.137 118 F CA 0.771 58.842 58.000 0.117 0.000 1.444 118 F CB -0.264 38.740 39.000 0.007 0.000 1.111 118 F HN -0.071 nan 8.300 nan 0.000 0.580 119 G N -0.304 108.786 108.800 0.483 0.000 2.356 119 G HA2 0.134 4.122 3.960 0.047 0.000 0.300 119 G HA3 0.134 4.122 3.960 0.047 0.000 0.300 119 G C -1.448 173.795 174.900 0.572 0.000 1.331 119 G CA -1.352 44.025 45.100 0.462 0.000 0.905 119 G HN -0.033 nan 8.290 nan 0.000 0.587 120 R N -0.342 120.454 120.500 0.493 0.000 2.522 120 R HA 0.425 4.793 4.340 0.047 0.000 0.284 120 R C -0.157 176.515 176.300 0.619 0.000 1.032 120 R CA 0.143 56.534 56.100 0.485 0.000 1.049 120 R CB 0.035 30.550 30.300 0.359 0.000 0.956 120 R HN 0.383 nan 8.270 nan 0.000 0.422 121 I N 3.213 124.002 120.570 0.366 0.000 2.404 121 I HA 0.067 4.266 4.170 0.047 0.000 0.293 121 I C 1.167 177.305 176.117 0.036 0.000 0.992 121 I CA -0.285 61.008 61.300 -0.011 0.000 1.149 121 I CB 2.206 40.081 38.000 -0.209 0.000 1.315 121 I HN 0.777 nan 8.210 nan 0.000 0.446 122 S N 2.945 118.372 115.700 -0.455 0.000 2.470 122 S HA 0.071 4.569 4.470 0.047 0.000 0.225 122 S C 0.210 174.631 174.600 -0.298 0.000 1.006 122 S CA 0.176 58.022 58.200 -0.591 0.000 0.934 122 S CB -0.201 62.201 63.200 -1.331 0.000 0.778 122 S HN 0.850 nan 8.310 nan 0.000 0.517 123 D N -0.795 119.444 120.400 -0.268 0.000 3.064 123 D HA 0.439 5.108 4.640 0.047 0.000 0.288 123 D C -1.410 174.792 176.300 -0.163 0.000 1.140 123 D CA -0.218 53.677 54.000 -0.174 0.000 0.725 123 D CB 0.840 41.542 40.800 -0.164 0.000 1.295 123 D HN 0.404 nan 8.370 nan 0.000 0.448 124 A N 0.076 122.831 122.820 -0.107 0.000 2.566 124 A HA 0.920 5.268 4.320 0.047 0.000 0.292 124 A C -1.173 176.385 177.584 -0.043 0.000 1.112 124 A CA -0.725 51.261 52.037 -0.086 0.000 0.707 124 A CB 2.142 21.086 19.000 -0.093 0.000 1.302 124 A HN 0.773 nan 8.150 nan 0.000 0.409 125 R N 0.653 121.147 120.500 -0.009 0.000 2.560 125 R HA 0.492 4.860 4.340 0.047 0.000 0.267 125 R C -2.410 173.890 176.300 -0.000 0.000 1.150 125 R CA -0.343 55.763 56.100 0.009 0.000 0.997 125 R CB 1.703 32.028 30.300 0.041 0.000 1.250 125 R HN 0.583 nan 8.270 nan 0.000 0.433 126 V N 5.030 124.910 119.914 -0.056 0.000 2.370 126 V HA 0.284 4.433 4.120 0.047 0.000 0.279 126 V C 0.299 176.303 176.094 -0.150 0.000 1.029 126 V CA -0.649 61.576 62.300 -0.124 0.000 0.870 126 V CB 1.666 33.424 31.823 -0.108 0.000 0.984 126 V HN 0.498 nan 8.190 nan 0.000 0.451 127 V N 6.613 126.358 119.914 -0.282 0.000 2.637 127 V HA 0.282 4.431 4.120 0.047 0.000 0.296 127 V C 0.381 176.309 176.094 -0.277 0.000 1.046 127 V CA -0.442 61.670 62.300 -0.314 0.000 1.066 127 V CB 0.861 32.309 31.823 -0.625 0.000 0.968 127 V HN 0.744 nan 8.190 nan 0.000 0.483 128 K N 2.378 122.685 120.400 -0.155 0.000 2.221 128 K HA 0.446 4.795 4.320 0.047 0.000 0.243 128 K C -0.682 175.877 176.600 -0.067 0.000 0.968 128 K CA -0.939 55.287 56.287 -0.102 0.000 0.846 128 K CB 1.566 34.028 32.500 -0.063 0.000 1.141 128 K HN 0.740 nan 8.250 nan 0.000 0.434 129 D N 1.312 121.686 120.400 -0.043 0.000 2.308 129 D HA 0.074 4.743 4.640 0.047 0.000 0.251 129 D C 1.330 177.625 176.300 -0.009 0.000 1.127 129 D CA -0.283 53.708 54.000 -0.014 0.000 0.876 129 D CB 0.751 41.547 40.800 -0.006 0.000 1.176 129 D HN 0.509 nan 8.370 nan 0.000 0.446 130 M N 2.717 122.318 119.600 0.000 0.000 2.460 130 M HA 0.071 4.580 4.480 0.047 0.000 0.263 130 M C 1.279 177.579 176.300 0.001 0.000 1.071 130 M CA 1.085 56.386 55.300 0.000 0.000 1.096 130 M CB 0.141 32.745 32.600 0.006 0.000 1.408 130 M HN 0.267 nan 8.290 nan 0.000 0.463 131 A N 1.339 124.161 122.820 0.003 0.000 1.862 131 A HA 0.001 4.350 4.320 0.047 0.000 0.211 131 A C 2.323 179.908 177.584 0.000 0.000 1.220 131 A CA 1.498 53.537 52.037 0.003 0.000 0.616 131 A CB -0.960 18.043 19.000 0.006 0.000 0.878 131 A HN 0.621 nan 8.150 nan 0.000 0.453 132 T N -4.755 109.798 114.554 -0.001 0.000 3.037 132 T HA 0.399 4.777 4.350 0.047 0.000 0.251 132 T C 1.487 176.183 174.700 -0.007 0.000 1.079 132 T CA 1.186 63.285 62.100 -0.002 0.000 1.067 132 T CB 0.285 69.153 68.868 -0.001 0.000 0.948 132 T HN 1.730 nan 8.240 nan 0.000 0.496 133 G N 2.498 111.292 108.800 -0.010 0.000 2.184 133 G HA2 -0.334 3.654 3.960 0.047 0.000 0.264 133 G HA3 -0.334 3.654 3.960 0.047 0.000 0.264 133 G C 0.119 175.006 174.900 -0.022 0.000 0.975 133 G CA 0.580 45.670 45.100 -0.016 0.000 0.642 133 G HN 1.035 nan 8.290 nan 0.000 0.536 134 K N 0.351 120.739 120.400 -0.019 0.000 2.180 134 K HA 0.581 4.929 4.320 0.047 0.000 0.251 134 K C 0.714 177.291 176.600 -0.039 0.000 1.014 134 K CA 0.200 56.474 56.287 -0.022 0.000 0.913 134 K CB 0.732 33.225 32.500 -0.012 0.000 1.008 134 K HN 0.407 nan 8.250 nan 0.000 0.490 135 S N 0.091 115.765 115.700 -0.044 0.000 2.562 135 S HA 0.013 4.511 4.470 0.047 0.000 0.281 135 S C 0.643 175.197 174.600 -0.077 0.000 1.333 135 S CA -0.392 57.763 58.200 -0.075 0.000 1.052 135 S CB 0.701 63.861 63.200 -0.067 0.000 0.884 135 S HN 0.704 nan 8.310 nan 0.000 0.506 136 K N 3.128 123.441 120.400 -0.146 0.000 2.487 136 K HA 0.258 4.607 4.320 0.047 0.000 0.192 136 K C 1.277 177.868 176.600 -0.014 0.000 1.027 136 K CA 0.968 57.191 56.287 -0.107 0.000 1.054 136 K CB -0.511 31.840 32.500 -0.248 0.000 0.824 136 K HN 1.018 nan 8.250 nan 0.000 0.510 137 G N -0.468 108.298 108.800 -0.058 0.000 2.157 137 G HA2 -0.281 3.707 3.960 0.047 0.000 0.239 137 G HA3 -0.281 3.707 3.960 0.047 0.000 0.239 137 G C -0.265 174.669 174.900 0.057 0.000 0.982 137 G CA 0.566 45.679 45.100 0.022 0.000 0.650 137 G HN 0.423 nan 8.290 nan 0.000 0.527 138 Y N -2.337 117.878 120.300 -0.141 0.000 2.638 138 Y HA 0.780 5.359 4.550 0.048 0.000 0.335 138 Y C 0.292 175.973 175.900 -0.364 0.000 1.155 138 Y CA -0.760 57.145 58.100 -0.325 0.000 1.046 138 Y CB 0.954 39.247 38.460 -0.279 0.000 1.303 138 Y HN 1.012 nan 8.280 nan 0.000 0.460 139 G N 0.384 108.881 108.800 -0.504 0.000 2.619 139 G HA2 0.644 4.632 3.960 0.047 0.000 0.305 139 G HA3 0.644 4.632 3.960 0.047 0.000 0.305 139 G C -2.456 171.975 174.900 -0.781 0.000 1.330 139 G CA -1.091 43.729 45.100 -0.467 0.000 0.789 139 G HN 0.561 nan 8.290 nan 0.000 0.487 140 F N -1.186 118.681 119.950 -0.137 0.000 2.599 140 F HA 0.717 5.269 4.527 0.043 0.000 0.311 140 F C -0.241 175.434 175.800 -0.208 0.000 1.076 140 F CA -0.964 56.961 58.000 -0.125 0.000 0.937 140 F CB 2.716 41.706 39.000 -0.017 0.000 1.282 140 F HN 0.305 nan 8.300 nan 0.000 0.460 141 V N 1.396 121.269 119.914 -0.068 0.000 2.525 141 V HA 0.496 4.644 4.120 0.047 0.000 0.299 141 V C -0.876 175.130 176.094 -0.147 0.000 1.034 141 V CA -0.718 61.426 62.300 -0.260 0.000 0.863 141 V CB 1.956 33.417 31.823 -0.602 0.000 0.999 141 V HN 0.784 nan 8.190 nan 0.000 0.423 142 S N 4.825 120.403 115.700 -0.202 0.000 2.437 142 S HA 0.766 5.264 4.470 0.047 0.000 0.305 142 S C -0.785 173.619 174.600 -0.327 0.000 1.109 142 S CA -0.309 57.824 58.200 -0.111 0.000 1.099 142 S CB 0.798 63.976 63.200 -0.036 0.000 1.004 142 S HN 0.444 nan 8.310 nan 0.000 0.475 143 F N 1.172 121.135 119.950 0.023 0.000 2.470 143 F HA 0.476 5.035 4.527 0.053 0.000 0.329 143 F C 0.761 176.690 175.800 0.214 0.000 1.072 143 F CA -1.006 57.078 58.000 0.141 0.000 0.989 143 F CB 0.758 39.898 39.000 0.234 0.000 1.193 143 F HN 0.558 nan 8.300 nan 0.000 0.481 144 F N 0.207 120.475 119.950 0.529 0.000 2.259 144 F HA -0.059 4.496 4.527 0.046 0.000 0.298 144 F C 0.998 177.044 175.800 0.411 0.000 1.088 144 F CA 0.603 58.831 58.000 0.381 0.000 1.358 144 F CB -0.231 38.925 39.000 0.259 0.000 1.040 144 F HN 0.374 nan 8.300 nan 0.000 0.505 145 N N -0.007 119.054 118.700 0.602 0.000 2.361 145 N HA 0.133 4.901 4.740 0.047 0.000 0.302 145 N C 0.772 176.321 175.510 0.065 0.000 1.074 145 N CA -0.411 52.852 53.050 0.356 0.000 0.850 145 N CB 1.145 39.815 38.487 0.304 0.000 1.228 145 N HN -0.181 nan 8.380 nan 0.000 0.491 146 K N 2.259 122.211 120.400 -0.748 0.000 2.103 146 K HA -0.056 4.292 4.320 0.047 0.000 0.204 146 K C 0.765 177.060 176.600 -0.508 0.000 1.052 146 K CA 1.124 56.700 56.287 -1.186 0.000 0.945 146 K CB -0.033 31.195 32.500 -2.121 0.000 0.722 146 K HN 0.673 nan 8.250 nan 0.000 0.443 147 W N 2.031 123.224 121.300 -0.179 0.000 2.381 147 W HA -0.133 4.554 4.660 0.045 0.000 0.301 147 W C 1.913 178.374 176.519 -0.097 0.000 1.205 147 W CA 0.596 57.894 57.345 -0.078 0.000 1.285 147 W CB -0.407 29.019 29.460 -0.057 0.000 1.133 147 W HN 0.121 nan 8.180 nan 0.000 0.521 148 D N 0.337 120.785 120.400 0.080 0.000 2.123 148 D HA -0.186 4.482 4.640 0.047 0.000 0.196 148 D C 2.226 178.210 176.300 -0.527 0.000 0.992 148 D CA 2.011 55.937 54.000 -0.124 0.000 0.833 148 D CB -0.925 39.825 40.800 -0.083 0.000 0.954 148 D HN 0.149 nan 8.370 nan 0.000 0.455 149 A N 0.855 123.357 122.820 -0.531 0.000 1.898 149 A HA -0.204 4.144 4.320 0.047 0.000 0.216 149 A C 2.129 179.400 177.584 -0.521 0.000 1.181 149 A CA 1.658 53.352 52.037 -0.573 0.000 0.620 149 A CB -0.573 18.424 19.000 -0.004 0.000 0.819 149 A HN 0.236 nan 8.150 nan 0.000 0.442 150 E N -0.025 119.997 120.200 -0.296 0.000 2.085 150 E HA -0.231 4.148 4.350 0.047 0.000 0.194 150 E C 1.608 178.079 176.600 -0.216 0.000 0.994 150 E CA 1.429 57.694 56.400 -0.224 0.000 0.801 150 E CB -0.112 29.662 29.700 0.123 0.000 0.743 150 E HN 0.593 nan 8.360 nan 0.000 0.453 151 N N 0.314 118.924 118.700 -0.150 0.000 2.216 151 N HA -0.110 4.659 4.740 0.047 0.000 0.183 151 N C 1.585 176.866 175.510 -0.381 0.000 1.017 151 N CA 1.152 54.137 53.050 -0.107 0.000 0.861 151 N CB -0.378 38.157 38.487 0.080 0.000 0.986 151 N HN 0.194 nan 8.380 nan 0.000 0.428 152 A N 1.357 123.790 122.820 -0.646 0.000 1.898 152 A HA -0.027 4.321 4.320 0.047 0.000 0.216 152 A C 2.329 179.583 177.584 -0.550 0.000 1.181 152 A CA 0.775 52.167 52.037 -1.074 0.000 0.620 152 A CB -0.637 18.048 19.000 -0.525 0.000 0.819 152 A HN 0.169 nan 8.150 nan 0.000 0.442 153 I N -0.741 119.591 120.570 -0.397 0.000 2.127 153 I HA -0.306 3.893 4.170 0.047 0.000 0.241 153 I C 2.823 178.794 176.117 -0.243 0.000 1.075 153 I CA 1.962 63.071 61.300 -0.319 0.000 1.334 153 I CB -0.274 37.395 38.000 -0.553 0.000 1.040 153 I HN 0.424 nan 8.210 nan 0.000 0.405 154 Q N 0.845 120.507 119.800 -0.230 0.000 2.046 154 Q HA -0.273 4.096 4.340 0.047 0.000 0.200 154 Q C 2.076 178.006 176.000 -0.116 0.000 0.975 154 Q CA 1.898 57.622 55.803 -0.131 0.000 0.836 154 Q CB -0.255 28.438 28.738 -0.074 0.000 0.896 154 Q HN 0.366 nan 8.270 nan 0.000 0.428 155 Q N -1.285 118.419 119.800 -0.160 0.000 2.123 155 Q HA 0.040 4.409 4.340 0.047 0.000 0.199 155 Q C 1.500 177.433 176.000 -0.112 0.000 0.966 155 Q CA 1.406 57.162 55.803 -0.079 0.000 0.845 155 Q CB 0.035 28.823 28.738 0.084 0.000 0.907 155 Q HN 0.363 nan 8.270 nan 0.000 0.439 156 M N -0.301 119.139 119.600 -0.265 0.000 2.506 156 M HA 0.221 4.729 4.480 0.047 0.000 0.260 156 M C 0.608 176.840 176.300 -0.115 0.000 1.104 156 M CA 0.596 55.757 55.300 -0.233 0.000 1.112 156 M CB -0.858 31.446 32.600 -0.493 0.000 1.401 156 M HN 0.162 nan 8.290 nan 0.000 0.473 157 G N 0.146 108.889 108.800 -0.095 0.000 2.254 157 G HA2 0.322 4.310 3.960 0.047 0.000 0.253 157 G HA3 0.322 4.310 3.960 0.047 0.000 0.253 157 G C 1.086 175.947 174.900 -0.065 0.000 1.246 157 G CA 0.510 45.571 45.100 -0.065 0.000 0.946 157 G HN 0.673 nan 8.290 nan 0.000 0.474 158 G N 1.419 110.169 108.800 -0.083 0.000 2.225 158 G HA2 -0.263 3.725 3.960 0.047 0.000 0.254 158 G HA3 -0.263 3.725 3.960 0.047 0.000 0.254 158 G C 0.578 175.397 174.900 -0.135 0.000 0.988 158 G CA 0.343 45.374 45.100 -0.114 0.000 0.625 158 G HN 0.790 nan 8.290 nan 0.000 0.527 159 Q N -0.619 119.134 119.800 -0.079 0.000 2.421 159 Q HA 0.290 4.659 4.340 0.047 0.000 0.255 159 Q C -0.025 175.958 176.000 -0.028 0.000 1.013 159 Q CA -0.012 55.783 55.803 -0.014 0.000 0.895 159 Q CB 0.460 29.196 28.738 -0.003 0.000 1.271 159 Q HN 0.445 nan 8.270 nan 0.000 0.460 160 W N 2.401 123.695 121.300 -0.010 0.000 2.311 160 W HA 0.292 4.982 4.660 0.050 0.000 0.310 160 W C -0.192 176.324 176.519 -0.004 0.000 1.274 160 W CA -0.292 57.050 57.345 -0.004 0.000 1.215 160 W CB 0.458 29.916 29.460 -0.003 0.000 1.227 160 W HN 0.304 nan 8.180 nan 0.000 0.523 161 L N 5.468 126.825 121.223 0.223 0.000 2.415 161 L HA 0.734 5.102 4.340 0.047 0.000 0.268 161 L C 0.461 177.431 176.870 0.166 0.000 0.984 161 L CA 0.352 55.283 54.840 0.152 0.000 0.853 161 L CB 0.585 42.700 42.059 0.094 0.000 1.215 161 L HN 0.743 nan 8.230 nan 0.000 0.419 162 G N 3.899 112.795 108.800 0.160 0.000 2.528 162 G HA2 -0.240 3.748 3.960 0.047 0.000 0.262 162 G HA3 -0.240 3.748 3.960 0.047 0.000 0.262 162 G C 0.564 175.597 174.900 0.222 0.000 1.200 162 G CA 0.023 45.205 45.100 0.137 0.000 0.951 162 G HN 1.456 nan 8.290 nan 0.000 0.566 163 G N 0.164 109.081 108.800 0.194 0.000 3.379 163 G HA2 0.487 4.476 3.960 0.047 0.000 0.253 163 G HA3 0.487 4.476 3.960 0.047 0.000 0.253 163 G C 0.583 175.713 174.900 0.383 0.000 1.262 163 G CA 0.832 46.097 45.100 0.275 0.000 0.959 163 G HN 0.555 nan 8.290 nan 0.000 0.524 164 R N -0.455 120.242 120.500 0.329 0.000 2.634 164 R HA 0.153 4.521 4.340 0.047 0.000 0.263 164 R C -1.063 175.016 176.300 -0.367 0.000 1.060 164 R CA -0.559 55.503 56.100 -0.063 0.000 0.898 164 R CB 1.359 31.630 30.300 -0.047 0.000 1.253 164 R HN 0.280 nan 8.270 nan 0.000 0.461 165 Q N 2.917 122.202 119.800 -0.858 0.000 2.288 165 Q HA 0.320 4.689 4.340 0.047 0.000 0.258 165 Q C 0.663 176.459 176.000 -0.340 0.000 0.957 165 Q CA -0.131 55.225 55.803 -0.746 0.000 0.919 165 Q CB 1.082 29.283 28.738 -0.895 0.000 1.185 165 Q HN 0.443 nan 8.270 nan 0.000 0.408 166 I N -0.944 119.503 120.570 -0.205 0.000 3.110 166 I HA 0.514 4.713 4.170 0.047 0.000 0.314 166 I C -0.240 175.818 176.117 -0.099 0.000 1.020 166 I CA -0.998 60.231 61.300 -0.118 0.000 1.169 166 I CB 0.955 38.927 38.000 -0.048 0.000 1.437 166 I HN 0.421 nan 8.210 nan 0.000 0.595 167 R N 0.755 121.213 120.500 -0.069 0.000 2.750 167 R HA 0.628 4.996 4.340 0.047 0.000 0.281 167 R C -1.047 175.244 176.300 -0.015 0.000 0.972 167 R CA -0.684 55.399 56.100 -0.028 0.000 0.912 167 R CB 2.367 32.678 30.300 0.020 0.000 1.187 167 R HN 0.904 nan 8.270 nan 0.000 0.464 168 T N -0.850 113.710 114.554 0.011 0.000 2.906 168 T HA 0.667 5.045 4.350 0.047 0.000 0.295 168 T C -0.646 174.072 174.700 0.029 0.000 1.075 168 T CA -0.902 61.204 62.100 0.011 0.000 1.005 168 T CB 2.047 70.904 68.868 -0.017 0.000 1.136 168 T HN 0.561 nan 8.240 nan 0.000 0.498 169 N N -0.935 117.783 118.700 0.030 0.000 3.348 169 N HA 0.309 5.077 4.740 0.047 0.000 0.233 169 N C -1.944 173.581 175.510 0.025 0.000 1.440 169 N CA -0.816 52.245 53.050 0.017 0.000 0.887 169 N CB 0.603 39.169 38.487 0.132 0.000 1.410 169 N HN 0.787 nan 8.380 nan 0.000 0.502 170 W N 0.909 122.284 121.300 0.125 0.000 2.049 170 W HA 0.620 5.281 4.660 0.001 0.000 0.356 170 W C 0.523 177.156 176.519 0.190 0.000 1.323 170 W CA 0.285 57.718 57.345 0.147 0.000 1.336 170 W CB 0.535 30.052 29.460 0.096 0.000 1.176 170 W HN 0.575 nan 8.180 nan 0.000 0.623 171 A N 0.616 123.760 122.820 0.540 0.000 2.594 171 A HA 0.653 5.001 4.320 0.047 0.000 0.295 171 A C -0.657 177.134 177.584 0.345 0.000 1.071 171 A CA -0.656 51.632 52.037 0.418 0.000 0.685 171 A CB 1.076 20.429 19.000 0.589 0.000 1.285 171 A HN 0.392 nan 8.150 nan 0.000 0.405 172 T N 0.000 114.657 114.554 0.171 0.000 3.816 172 T HA 0.000 4.378 4.350 0.047 0.000 0.228 172 T CA 0.000 62.146 62.100 0.077 0.000 1.349 172 T CB 0.000 68.876 68.868 0.013 0.000 0.612 172 T HN 0.000 nan 8.240 nan 0.000 0.658