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_B 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 0.000 174.631 175.328 -1.162 0.000 0.993 94 H CA 0.000 55.648 56.048 -0.667 0.000 1.023 94 H CB 0.000 29.491 29.762 -0.452 0.000 1.292 95 F N 3.467 123.208 119.950 -0.348 0.000 2.403 95 F HA 0.478 5.005 4.527 0.001 0.000 0.355 95 F C 0.187 175.895 175.800 -0.153 0.000 1.119 95 F CA -0.748 57.150 58.000 -0.169 0.000 1.007 95 F CB 1.239 40.316 39.000 0.128 0.000 1.194 95 F HN 0.698 nan 8.300 nan 0.000 0.443 96 H N 2.823 122.102 119.070 0.349 0.000 2.502 96 H HA 0.515 5.071 4.556 0.001 0.000 0.327 96 H C -0.505 175.043 175.328 0.366 0.000 1.099 96 H CA -0.582 55.650 56.048 0.307 0.000 1.323 96 H CB 1.957 31.843 29.762 0.207 0.000 1.450 96 H HN 0.282 nan 8.280 nan 0.000 0.502 97 V N 4.835 124.970 119.914 0.368 0.000 2.448 97 V HA 0.096 4.217 4.120 0.002 0.000 0.295 97 V C -0.220 175.962 176.094 0.146 0.000 1.025 97 V CA -0.853 61.551 62.300 0.174 0.000 0.859 97 V CB 1.429 33.274 31.823 0.036 0.000 0.988 97 V HN 0.559 nan 8.190 nan 0.000 0.431 98 F N 6.136 126.067 119.950 -0.031 0.000 2.410 98 F HA 0.674 5.202 4.527 0.002 0.000 0.348 98 F C -0.266 175.368 175.800 -0.277 0.000 1.106 98 F CA -0.319 57.519 58.000 -0.271 0.000 1.163 98 F CB 1.249 40.128 39.000 -0.201 0.000 1.129 98 F HN 0.253 nan 8.300 nan 0.000 0.516 99 V N 6.456 125.604 119.914 -1.276 0.000 2.376 99 V HA 0.651 4.772 4.120 0.002 0.000 0.287 99 V C 0.327 175.703 176.094 -1.196 0.000 1.015 99 V CA -0.457 61.295 62.300 -0.913 0.000 0.834 99 V CB 0.756 32.253 31.823 -0.543 0.000 1.001 99 V HN 1.046 nan 8.190 nan 0.000 0.428 100 G N 1.678 109.955 108.800 -0.872 0.000 2.537 100 G HA2 0.610 4.571 3.960 0.002 0.000 0.323 100 G HA3 0.610 4.571 3.960 0.002 0.000 0.323 100 G C -0.523 174.289 174.900 -0.147 0.000 1.207 100 G CA -0.542 44.302 45.100 -0.427 0.000 0.976 100 G HN 0.700 nan 8.290 nan 0.000 0.487 101 D N -1.415 118.965 120.400 -0.034 0.000 2.746 101 D HA -0.146 4.495 4.640 0.002 0.000 0.236 101 D C 0.133 176.412 176.300 -0.034 0.000 1.129 101 D CA 0.570 54.558 54.000 -0.020 0.000 0.691 101 D CB -1.175 39.599 40.800 -0.044 0.000 1.077 101 D HN 0.299 nan 8.370 nan 0.000 0.432 102 L N 0.656 121.859 121.223 -0.033 0.000 2.290 102 L HA 0.286 4.626 4.340 0.002 0.000 0.284 102 L C 1.194 178.062 176.870 -0.003 0.000 1.078 102 L CA -0.619 54.202 54.840 -0.031 0.000 0.815 102 L CB 0.998 43.021 42.059 -0.061 0.000 1.162 102 L HN 0.159 nan 8.230 nan 0.000 0.435 103 S N 2.758 118.466 115.700 0.013 0.000 2.569 103 S HA 0.111 4.582 4.470 0.002 0.000 0.274 103 S C -1.798 172.810 174.600 0.012 0.000 1.353 103 S CA -1.000 57.215 58.200 0.025 0.000 1.023 103 S CB 0.529 63.755 63.200 0.043 0.000 0.876 103 S HN 0.448 nan 8.310 nan 0.000 0.540 104 P HA -0.145 nan 4.420 nan 0.000 0.219 104 P C 1.396 178.697 177.300 0.001 0.000 1.146 104 P CA 1.239 64.341 63.100 0.004 0.000 0.808 104 P CB -0.029 31.677 31.700 0.009 0.000 0.779 105 E N -0.737 119.469 120.200 0.010 0.000 2.478 105 E HA -0.040 4.311 4.350 0.002 0.000 0.194 105 E C 0.455 177.060 176.600 0.009 0.000 1.045 105 E CA 0.302 56.708 56.400 0.010 0.000 0.868 105 E CB -0.305 29.405 29.700 0.017 0.000 0.885 105 E HN 0.154 nan 8.360 nan 0.000 0.505 106 I N 3.987 124.561 120.570 0.007 0.000 2.517 106 I HA 0.023 4.194 4.170 0.002 0.000 0.285 106 I C 0.901 177.014 176.117 -0.006 0.000 1.106 106 I CA 0.274 61.579 61.300 0.008 0.000 1.402 106 I CB 0.338 38.342 38.000 0.006 0.000 1.399 106 I HN 0.035 nan 8.210 nan 0.000 0.535 107 T N 1.134 115.690 114.554 0.002 0.000 2.936 107 T HA 0.281 4.632 4.350 0.002 0.000 0.282 107 T C 1.405 176.103 174.700 -0.004 0.000 1.003 107 T CA -0.049 62.048 62.100 -0.005 0.000 1.005 107 T CB 1.512 70.382 68.868 0.002 0.000 1.097 107 T HN 0.700 nan 8.240 nan 0.000 0.532 108 T N -1.208 113.340 114.554 -0.011 0.000 2.833 108 T HA -0.065 4.286 4.350 0.002 0.000 0.269 108 T C 2.249 176.953 174.700 0.007 0.000 1.054 108 T CA 1.124 63.217 62.100 -0.013 0.000 1.135 108 T CB -0.995 67.863 68.868 -0.017 0.000 0.869 108 T HN 0.834 nan 8.240 nan 0.000 0.466 109 A N 1.613 124.441 122.820 0.014 0.000 1.930 109 A HA 0.406 4.727 4.320 0.002 0.000 0.217 109 A C 2.827 180.439 177.584 0.046 0.000 1.175 109 A CA 1.678 53.732 52.037 0.027 0.000 0.627 109 A CB -1.329 17.685 19.000 0.023 0.000 0.815 109 A HN 0.796 nan 8.150 nan 0.000 0.443 110 A N -0.052 122.795 122.820 0.045 0.000 1.933 110 A HA -0.058 4.263 4.320 0.002 0.000 0.218 110 A C 2.096 179.745 177.584 0.108 0.000 1.175 110 A CA 1.468 53.543 52.037 0.064 0.000 0.628 110 A CB -0.529 18.502 19.000 0.051 0.000 0.814 110 A HN 0.501 nan 8.150 nan 0.000 0.444 111 I N -0.449 120.183 120.570 0.103 0.000 2.202 111 I HA -0.236 3.934 4.170 0.002 0.000 0.242 111 I C 3.000 179.266 176.117 0.248 0.000 1.091 111 I CA 0.930 62.336 61.300 0.176 0.000 1.368 111 I CB -0.387 37.621 38.000 0.013 0.000 1.058 111 I HN 0.354 nan 8.210 nan 0.000 0.410 112 A N 0.951 123.845 122.820 0.123 0.000 1.883 112 A HA -0.247 4.074 4.320 0.002 0.000 0.217 112 A C 2.547 180.232 177.584 0.168 0.000 1.186 112 A CA 2.114 54.221 52.037 0.117 0.000 0.624 112 A CB -0.932 18.102 19.000 0.056 0.000 0.822 112 A HN 0.448 nan 8.150 nan 0.000 0.444 113 A N -0.437 122.464 122.820 0.135 0.000 1.940 113 A HA 0.127 4.448 4.320 0.002 0.000 0.219 113 A C 2.433 180.093 177.584 0.127 0.000 1.176 113 A CA 2.237 54.340 52.037 0.111 0.000 0.631 113 A CB -0.853 18.194 19.000 0.079 0.000 0.814 113 A HN 1.129 nan 8.150 nan 0.000 0.446 114 A N -2.269 120.654 122.820 0.171 0.000 2.021 114 A HA 0.297 4.618 4.320 0.002 0.000 0.216 114 A C 1.710 179.323 177.584 0.049 0.000 1.163 114 A CA 0.919 53.006 52.037 0.084 0.000 0.676 114 A CB -0.397 18.632 19.000 0.048 0.000 0.818 114 A HN 0.466 nan 8.150 nan 0.000 0.453 115 F N -0.992 119.098 119.950 0.233 0.000 2.717 115 F HA 0.276 4.804 4.527 0.001 0.000 0.295 115 F C 2.454 178.530 175.800 0.459 0.000 1.117 115 F CA 0.399 58.645 58.000 0.411 0.000 1.361 115 F CB 0.127 39.295 39.000 0.281 0.000 1.112 115 F HN 0.213 nan 8.300 nan 0.000 0.594 116 A N 0.954 124.000 122.820 0.376 0.000 1.978 116 A HA -0.120 4.201 4.320 0.002 0.000 0.220 116 A C -0.378 177.349 177.584 0.239 0.000 1.170 116 A CA 1.458 53.654 52.037 0.266 0.000 0.636 116 A CB -1.806 17.285 19.000 0.151 0.000 0.810 116 A HN 0.202 nan 8.150 nan 0.000 0.448 117 P HA -0.096 nan 4.420 nan 0.000 0.222 117 P C 0.735 177.964 177.300 -0.119 0.000 1.147 117 P CA 0.809 63.862 63.100 -0.078 0.000 0.790 117 P CB -0.155 31.382 31.700 -0.272 0.000 0.780 118 F N -1.058 119.014 119.950 0.202 0.000 2.558 118 F HA 0.244 4.772 4.527 0.001 0.000 0.298 118 F C 1.639 177.583 175.800 0.240 0.000 1.119 118 F CA 1.037 59.141 58.000 0.173 0.000 1.451 118 F CB -0.351 38.712 39.000 0.105 0.000 1.091 118 F HN -0.063 nan 8.300 nan 0.000 0.563 119 G N -0.507 108.620 108.800 0.545 0.000 2.337 119 G HA2 0.153 4.114 3.960 0.002 0.000 0.298 119 G HA3 0.153 4.114 3.960 0.002 0.000 0.298 119 G C -1.442 173.763 174.900 0.508 0.000 1.335 119 G CA -1.345 44.047 45.100 0.485 0.000 0.875 119 G HN -0.035 nan 8.290 nan 0.000 0.579 120 R N -0.053 120.697 120.500 0.417 0.000 2.458 120 R HA 0.381 4.722 4.340 0.002 0.000 0.303 120 R C -0.062 176.534 176.300 0.492 0.000 1.013 120 R CA 0.173 56.495 56.100 0.370 0.000 1.026 120 R CB -0.143 30.285 30.300 0.213 0.000 0.948 120 R HN 0.368 nan 8.270 nan 0.000 0.417 121 I N 4.103 124.816 120.570 0.237 0.000 2.377 121 I HA 0.084 4.255 4.170 0.002 0.000 0.293 121 I C 1.237 177.406 176.117 0.086 0.000 0.987 121 I CA -0.360 60.883 61.300 -0.096 0.000 1.185 121 I CB 2.114 39.919 38.000 -0.326 0.000 1.341 121 I HN 0.825 nan 8.210 nan 0.000 0.455 122 S N 3.571 119.111 115.700 -0.266 0.000 2.303 122 S HA 0.028 4.499 4.470 0.002 0.000 0.207 122 S C 0.293 174.825 174.600 -0.113 0.000 1.025 122 S CA 0.382 58.419 58.200 -0.272 0.000 0.953 122 S CB -0.036 62.687 63.200 -0.796 0.000 0.932 122 S HN 0.698 nan 8.310 nan 0.000 0.472 123 D N 0.007 120.313 120.400 -0.157 0.000 2.419 123 D HA 0.733 5.374 4.640 0.002 0.000 0.234 123 D C -1.173 175.077 176.300 -0.084 0.000 1.014 123 D CA -0.285 53.664 54.000 -0.085 0.000 0.919 123 D CB 2.081 42.842 40.800 -0.065 0.000 1.366 123 D HN 0.627 nan 8.370 nan 0.000 0.490 124 A N 1.784 124.572 122.820 -0.054 0.000 2.520 124 A HA 0.788 5.109 4.320 0.002 0.000 0.298 124 A C -1.198 176.375 177.584 -0.017 0.000 1.051 124 A CA -0.748 51.260 52.037 -0.049 0.000 0.690 124 A CB 1.656 20.616 19.000 -0.068 0.000 1.281 124 A HN 0.544 nan 8.150 nan 0.000 0.402 125 R N 1.022 121.531 120.500 0.014 0.000 2.668 125 R HA 0.692 5.033 4.340 0.002 0.000 0.272 125 R C -2.327 173.986 176.300 0.021 0.000 1.019 125 R CA -0.444 55.672 56.100 0.027 0.000 0.894 125 R CB 2.144 32.475 30.300 0.051 0.000 1.228 125 R HN 0.568 nan 8.270 nan 0.000 0.460 126 V N 3.851 123.750 119.914 -0.025 0.000 2.407 126 V HA 0.281 4.402 4.120 0.002 0.000 0.291 126 V C -0.175 175.848 176.094 -0.117 0.000 1.018 126 V CA -0.859 61.389 62.300 -0.087 0.000 0.842 126 V CB 1.743 33.514 31.823 -0.087 0.000 0.996 126 V HN 0.551 nan 8.190 nan 0.000 0.426 127 V N 6.144 125.926 119.914 -0.220 0.000 2.529 127 V HA 0.188 4.309 4.120 0.002 0.000 0.292 127 V C 0.477 176.411 176.094 -0.267 0.000 1.028 127 V CA -0.027 62.111 62.300 -0.269 0.000 1.074 127 V CB 0.310 31.828 31.823 -0.509 0.000 0.958 127 V HN 0.794 nan 8.190 nan 0.000 0.481 128 K N 2.880 123.195 120.400 -0.142 0.000 2.166 128 K HA 0.419 4.739 4.320 0.002 0.000 0.245 128 K C -0.650 175.913 176.600 -0.062 0.000 0.967 128 K CA -0.948 55.281 56.287 -0.098 0.000 0.863 128 K CB 1.588 34.051 32.500 -0.063 0.000 1.107 128 K HN 0.673 nan 8.250 nan 0.000 0.436 129 D N 1.666 122.041 120.400 -0.041 0.000 2.383 129 D HA 0.011 4.652 4.640 0.002 0.000 0.252 129 D C 0.918 177.213 176.300 -0.009 0.000 1.166 129 D CA 0.254 54.246 54.000 -0.014 0.000 0.879 129 D CB 0.735 41.532 40.800 -0.005 0.000 1.164 129 D HN 0.392 nan 8.370 nan 0.000 0.462 130 M N 2.933 122.532 119.600 -0.001 0.000 2.279 130 M HA -0.141 4.340 4.480 0.002 0.000 0.264 130 M C 1.771 178.070 176.300 -0.000 0.000 1.062 130 M CA 1.160 56.459 55.300 -0.001 0.000 1.099 130 M CB -0.091 32.511 32.600 0.004 0.000 1.394 130 M HN 0.568 nan 8.290 nan 0.000 0.426 131 A N 0.171 122.993 122.820 0.002 0.000 1.861 131 A HA -0.085 4.236 4.320 0.002 0.000 0.212 131 A C 2.244 179.828 177.584 0.000 0.000 1.199 131 A CA 1.781 53.820 52.037 0.003 0.000 0.613 131 A CB -0.825 18.178 19.000 0.006 0.000 0.846 131 A HN 0.515 nan 8.150 nan 0.000 0.446 132 T N -5.017 109.536 114.554 -0.000 0.000 3.040 132 T HA 0.400 4.751 4.350 0.002 0.000 0.252 132 T C 1.527 176.224 174.700 -0.006 0.000 1.064 132 T CA 1.209 63.308 62.100 -0.002 0.000 1.110 132 T CB 0.199 69.067 68.868 -0.000 0.000 0.921 132 T HN 1.703 nan 8.240 nan 0.000 0.480 133 G N 1.577 110.371 108.800 -0.010 0.000 2.179 133 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 133 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 133 G C 0.005 174.893 174.900 -0.020 0.000 0.977 133 G CA 0.215 45.306 45.100 -0.015 0.000 0.641 133 G HN 0.672 nan 8.290 nan 0.000 0.533 134 K N 1.056 121.445 120.400 -0.017 0.000 2.237 134 K HA 0.488 4.808 4.320 0.002 0.000 0.270 134 K C 1.022 177.600 176.600 -0.036 0.000 1.015 134 K CA 0.339 56.614 56.287 -0.020 0.000 0.949 134 K CB 1.048 33.542 32.500 -0.010 0.000 0.976 134 K HN 0.244 nan 8.250 nan 0.000 0.472 135 S N 1.524 117.198 115.700 -0.044 0.000 2.558 135 S HA -0.049 4.422 4.470 0.002 0.000 0.291 135 S C 0.692 175.246 174.600 -0.078 0.000 1.306 135 S CA 0.189 58.344 58.200 -0.076 0.000 1.056 135 S CB 0.426 63.587 63.200 -0.065 0.000 0.836 135 S HN 0.544 nan 8.310 nan 0.000 0.504 136 K N 2.769 123.079 120.400 -0.150 0.000 2.444 136 K HA 0.147 4.468 4.320 0.002 0.000 0.193 136 K C 1.297 177.894 176.600 -0.004 0.000 1.024 136 K CA 0.577 56.804 56.287 -0.100 0.000 1.077 136 K CB -0.113 32.266 32.500 -0.202 0.000 0.833 136 K HN 1.016 nan 8.250 nan 0.000 0.517 137 G N 1.265 110.033 108.800 -0.054 0.000 2.144 137 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 137 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 137 G C -0.376 174.584 174.900 0.100 0.000 0.988 137 G CA 0.332 45.458 45.100 0.043 0.000 0.659 137 G HN 0.389 nan 8.290 nan 0.000 0.522 138 Y N -2.294 117.947 120.300 -0.097 0.000 2.592 138 Y HA 0.758 5.310 4.550 0.002 0.000 0.334 138 Y C 0.276 176.016 175.900 -0.267 0.000 1.136 138 Y CA -0.815 57.136 58.100 -0.247 0.000 1.042 138 Y CB 0.879 39.257 38.460 -0.138 0.000 1.325 138 Y HN 0.909 nan 8.280 nan 0.000 0.457 139 G N 0.848 109.417 108.800 -0.384 0.000 2.782 139 G HA2 0.722 4.683 3.960 0.002 0.000 0.304 139 G HA3 0.722 4.683 3.960 0.002 0.000 0.304 139 G C -2.337 172.194 174.900 -0.614 0.000 1.315 139 G CA -1.134 43.784 45.100 -0.303 0.000 0.791 139 G HN 0.583 nan 8.290 nan 0.000 0.519 140 F N -1.307 118.572 119.950 -0.117 0.000 2.613 140 F HA 0.681 5.208 4.527 0.001 0.000 0.310 140 F C -0.330 175.373 175.800 -0.162 0.000 1.085 140 F CA -0.895 57.050 58.000 -0.091 0.000 0.945 140 F CB 2.792 41.801 39.000 0.016 0.000 1.298 140 F HN 0.311 nan 8.300 nan 0.000 0.455 141 V N 1.136 121.054 119.914 0.007 0.000 2.686 141 V HA 0.538 4.659 4.120 0.002 0.000 0.306 141 V C -0.937 175.150 176.094 -0.011 0.000 1.065 141 V CA -0.784 61.431 62.300 -0.143 0.000 0.894 141 V CB 2.093 33.658 31.823 -0.430 0.000 1.004 141 V HN 0.766 nan 8.190 nan 0.000 0.424 142 S N 4.113 119.750 115.700 -0.104 0.000 2.449 142 S HA 0.787 5.258 4.470 0.002 0.000 0.310 142 S C -0.904 173.524 174.600 -0.287 0.000 1.096 142 S CA -0.323 57.840 58.200 -0.061 0.000 1.095 142 S CB 0.899 64.101 63.200 0.004 0.000 1.007 142 S HN 0.444 nan 8.310 nan 0.000 0.474 143 F N 1.196 121.130 119.950 -0.027 0.000 2.458 143 F HA 0.482 5.010 4.527 0.002 0.000 0.330 143 F C 0.692 176.532 175.800 0.068 0.000 1.082 143 F CA -1.087 56.963 58.000 0.083 0.000 0.995 143 F CB 0.760 39.878 39.000 0.197 0.000 1.170 143 F HN 0.562 nan 8.300 nan 0.000 0.478 144 F N 0.342 120.500 119.950 0.346 0.000 2.407 144 F HA -0.031 4.496 4.527 0.001 0.000 0.299 144 F C 0.843 176.895 175.800 0.420 0.000 1.097 144 F CA 0.454 58.627 58.000 0.288 0.000 1.422 144 F CB -0.264 38.856 39.000 0.200 0.000 1.067 144 F HN 0.369 nan 8.300 nan 0.000 0.539 145 N N -0.325 118.723 118.700 0.580 0.000 2.284 145 N HA 0.173 4.914 4.740 0.002 0.000 0.300 145 N C 0.593 176.052 175.510 -0.086 0.000 1.047 145 N CA -0.502 52.725 53.050 0.295 0.000 0.821 145 N CB 1.434 40.097 38.487 0.293 0.000 1.337 145 N HN -0.120 nan 8.380 nan 0.000 0.482 146 K N 2.306 122.117 120.400 -0.981 0.000 2.097 146 K HA -0.077 4.244 4.320 0.002 0.000 0.206 146 K C 0.763 177.052 176.600 -0.518 0.000 1.049 146 K CA 1.467 57.028 56.287 -1.211 0.000 0.933 146 K CB -0.037 31.357 32.500 -1.844 0.000 0.717 146 K HN 0.673 nan 8.250 nan 0.000 0.442 147 W N 1.885 123.076 121.300 -0.182 0.000 2.335 147 W HA -0.194 4.466 4.660 0.001 0.000 0.311 147 W C 1.943 178.398 176.519 -0.108 0.000 1.213 147 W CA 0.833 58.127 57.345 -0.086 0.000 1.274 147 W CB -0.445 28.984 29.460 -0.052 0.000 1.148 147 W HN 0.147 nan 8.180 nan 0.000 0.498 148 D N 0.204 120.660 120.400 0.093 0.000 2.149 148 D HA -0.173 4.468 4.640 0.002 0.000 0.198 148 D C 2.197 178.161 176.300 -0.560 0.000 0.990 148 D CA 1.883 55.824 54.000 -0.098 0.000 0.839 148 D CB -0.994 39.822 40.800 0.027 0.000 0.948 148 D HN 0.161 nan 8.370 nan 0.000 0.460 149 A N 1.339 123.819 122.820 -0.567 0.000 1.877 149 A HA -0.225 4.096 4.320 0.002 0.000 0.216 149 A C 2.092 179.303 177.584 -0.621 0.000 1.186 149 A CA 1.578 53.209 52.037 -0.678 0.000 0.620 149 A CB -0.568 18.365 19.000 -0.111 0.000 0.822 149 A HN 0.234 nan 8.150 nan 0.000 0.443 150 E N 0.120 120.112 120.200 -0.347 0.000 2.058 150 E HA -0.221 4.130 4.350 0.002 0.000 0.194 150 E C 1.818 178.264 176.600 -0.256 0.000 0.997 150 E CA 1.289 57.537 56.400 -0.254 0.000 0.801 150 E CB -0.338 29.413 29.700 0.086 0.000 0.746 150 E HN 0.565 nan 8.360 nan 0.000 0.450 151 N N 1.040 119.636 118.700 -0.175 0.000 2.069 151 N HA -0.160 4.581 4.740 0.002 0.000 0.191 151 N C 1.778 177.040 175.510 -0.414 0.000 1.031 151 N CA 1.454 54.433 53.050 -0.118 0.000 0.852 151 N CB -0.541 38.002 38.487 0.093 0.000 1.018 151 N HN 0.178 nan 8.380 nan 0.000 0.423 152 A N 1.313 123.690 122.820 -0.738 0.000 1.877 152 A HA -0.079 4.242 4.320 0.002 0.000 0.216 152 A C 2.379 179.597 177.584 -0.610 0.000 1.186 152 A CA 1.006 52.353 52.037 -1.149 0.000 0.620 152 A CB -0.757 17.834 19.000 -0.681 0.000 0.822 152 A HN 0.214 nan 8.150 nan 0.000 0.443 153 I N -0.330 119.962 120.570 -0.463 0.000 2.127 153 I HA -0.321 3.850 4.170 0.002 0.000 0.241 153 I C 2.823 178.784 176.117 -0.259 0.000 1.075 153 I CA 1.541 62.627 61.300 -0.356 0.000 1.334 153 I CB -0.424 37.241 38.000 -0.558 0.000 1.040 153 I HN 0.386 nan 8.210 nan 0.000 0.405 154 Q N 0.096 119.753 119.800 -0.238 0.000 2.050 154 Q HA -0.275 4.066 4.340 0.002 0.000 0.202 154 Q C 2.127 178.062 176.000 -0.110 0.000 0.980 154 Q CA 1.675 57.398 55.803 -0.133 0.000 0.840 154 Q CB -0.482 28.210 28.738 -0.078 0.000 0.898 154 Q HN 0.486 nan 8.270 nan 0.000 0.424 155 Q N 0.148 119.865 119.800 -0.138 0.000 2.020 155 Q HA -0.028 4.313 4.340 0.002 0.000 0.198 155 Q C 1.827 177.772 176.000 -0.092 0.000 0.974 155 Q CA 1.215 56.986 55.803 -0.054 0.000 0.829 155 Q CB -0.015 28.794 28.738 0.119 0.000 0.894 155 Q HN 0.174 nan 8.270 nan 0.000 0.433 156 M N 0.183 119.645 119.600 -0.230 0.000 2.557 156 M HA 0.162 4.643 4.480 0.002 0.000 0.259 156 M C 0.595 176.825 176.300 -0.116 0.000 1.086 156 M CA 0.741 55.917 55.300 -0.206 0.000 1.096 156 M CB -1.212 31.144 32.600 -0.408 0.000 1.424 156 M HN 0.203 nan 8.290 nan 0.000 0.488 157 G N 0.000 108.738 108.800 -0.104 0.000 2.299 157 G HA2 0.342 4.303 3.960 0.002 0.000 0.256 157 G HA3 0.342 4.303 3.960 0.002 0.000 0.256 157 G C 1.083 175.925 174.900 -0.096 0.000 1.259 157 G CA 0.381 45.431 45.100 -0.085 0.000 0.943 157 G HN 0.678 nan 8.290 nan 0.000 0.479 158 G N 1.422 110.142 108.800 -0.133 0.000 2.199 158 G HA2 -0.261 3.700 3.960 0.002 0.000 0.254 158 G HA3 -0.261 3.700 3.960 0.002 0.000 0.254 158 G C 0.541 175.286 174.900 -0.258 0.000 0.982 158 G CA 0.342 45.324 45.100 -0.197 0.000 0.632 158 G HN 0.781 nan 8.290 nan 0.000 0.529 159 Q N -0.686 119.013 119.800 -0.168 0.000 2.373 159 Q HA 0.325 4.666 4.340 0.002 0.000 0.255 159 Q C 0.005 175.906 176.000 -0.165 0.000 0.980 159 Q CA -0.090 55.653 55.803 -0.100 0.000 0.882 159 Q CB 0.532 29.248 28.738 -0.038 0.000 1.249 159 Q HN 0.433 nan 8.270 nan 0.000 0.438 160 W N 2.702 123.999 121.300 -0.006 0.000 2.311 160 W HA 0.321 4.982 4.660 0.001 0.000 0.310 160 W C 0.009 176.528 176.519 -0.000 0.000 1.274 160 W CA -0.173 57.171 57.345 -0.001 0.000 1.215 160 W CB 0.566 30.026 29.460 -0.000 0.000 1.227 160 W HN 0.197 nan 8.180 nan 0.000 0.523 161 L N 4.224 125.553 121.223 0.176 0.000 2.541 161 L HA 0.405 4.746 4.340 0.002 0.000 0.266 161 L C 0.564 177.505 176.870 0.119 0.000 0.966 161 L CA 0.022 54.936 54.840 0.123 0.000 0.871 161 L CB 1.291 43.393 42.059 0.073 0.000 1.232 161 L HN 0.788 nan 8.230 nan 0.000 0.408 162 G N 3.102 111.976 108.800 0.122 0.000 2.160 162 G HA2 -0.104 3.857 3.960 0.002 0.000 0.244 162 G HA3 -0.104 3.857 3.960 0.002 0.000 0.244 162 G C 0.978 175.956 174.900 0.130 0.000 1.022 162 G CA 0.592 45.752 45.100 0.100 0.000 0.741 162 G HN 1.934 nan 8.290 nan 0.000 0.508 163 G N -1.790 107.132 108.800 0.203 0.000 2.176 163 G HA2 -0.214 3.747 3.960 0.002 0.000 0.253 163 G HA3 -0.214 3.747 3.960 0.002 0.000 0.253 163 G C 0.344 175.490 174.900 0.411 0.000 0.979 163 G CA 1.195 46.445 45.100 0.250 0.000 0.641 163 G HN 1.196 nan 8.290 nan 0.000 0.530 164 R N -0.715 119.979 120.500 0.323 0.000 2.836 164 R HA 0.570 4.911 4.340 0.002 0.000 0.269 164 R C -0.609 175.539 176.300 -0.255 0.000 1.010 164 R CA -0.913 55.251 56.100 0.106 0.000 0.930 164 R CB 1.095 31.407 30.300 0.019 0.000 1.218 164 R HN 0.198 nan 8.270 nan 0.000 0.473 165 Q N 2.219 121.615 119.800 -0.672 0.000 2.349 165 Q HA 0.264 4.605 4.340 0.002 0.000 0.254 165 Q C 0.087 175.878 176.000 -0.348 0.000 0.980 165 Q CA -0.348 54.993 55.803 -0.771 0.000 0.924 165 Q CB 0.862 29.046 28.738 -0.922 0.000 1.209 165 Q HN 0.430 nan 8.270 nan 0.000 0.445 166 I N -0.214 120.217 120.570 -0.232 0.000 2.882 166 I HA 0.375 4.546 4.170 0.002 0.000 0.286 166 I C -0.260 175.784 176.117 -0.123 0.000 1.139 166 I CA -0.695 60.524 61.300 -0.134 0.000 1.379 166 I CB 0.617 38.581 38.000 -0.060 0.000 1.410 166 I HN 0.292 nan 8.210 nan 0.000 0.594 167 R N 2.801 123.244 120.500 -0.094 0.000 2.599 167 R HA 0.547 4.888 4.340 0.002 0.000 0.295 167 R C -0.629 175.651 176.300 -0.035 0.000 0.963 167 R CA -0.645 55.429 56.100 -0.044 0.000 0.883 167 R CB 1.793 32.103 30.300 0.016 0.000 1.171 167 R HN 0.944 nan 8.270 nan 0.000 0.450 168 T N -0.963 113.588 114.554 -0.004 0.000 2.924 168 T HA 0.735 5.086 4.350 0.002 0.000 0.291 168 T C -0.316 174.404 174.700 0.033 0.000 1.045 168 T CA -0.785 61.314 62.100 -0.001 0.000 1.015 168 T CB 2.288 71.134 68.868 -0.037 0.000 1.103 168 T HN 0.478 nan 8.240 nan 0.000 0.496 169 N N -0.802 117.925 118.700 0.045 0.000 3.355 169 N HA 0.289 5.030 4.740 0.002 0.000 0.238 169 N C -2.009 173.515 175.510 0.025 0.000 1.466 169 N CA -0.861 52.197 53.050 0.014 0.000 0.882 169 N CB 0.553 39.108 38.487 0.112 0.000 1.406 169 N HN 0.798 nan 8.380 nan 0.000 0.500 170 W N 0.926 122.290 121.300 0.107 0.000 2.126 170 W HA 0.598 5.259 4.660 0.002 0.000 0.346 170 W C 0.688 177.314 176.519 0.177 0.000 1.279 170 W CA 0.220 57.644 57.345 0.132 0.000 1.259 170 W CB 0.551 30.062 29.460 0.085 0.000 1.133 170 W HN 0.565 nan 8.180 nan 0.000 0.592 171 A N 1.392 124.534 122.820 0.537 0.000 2.532 171 A HA 0.840 5.161 4.320 0.002 0.000 0.290 171 A C -0.103 177.693 177.584 0.353 0.000 1.143 171 A CA -0.295 52.017 52.037 0.459 0.000 0.728 171 A CB 0.922 20.345 19.000 0.705 0.000 1.317 171 A HN 0.661 nan 8.150 nan 0.000 0.414 172 T N 0.000 114.669 114.554 0.191 0.000 3.816 172 T HA 0.000 4.351 4.350 0.002 0.000 0.228 172 T CA 0.000 62.127 62.100 0.045 0.000 1.349 172 T CB 0.000 68.832 68.868 -0.061 0.000 0.612 172 T HN 0.000 nan 8.240 nan 0.000 0.658