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 3eyi_1_B DATA FIRST_RESID -4 DATA SEQUENCE HMASXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXPQF SQQREEDIYR FLKDNGPQRA LVIAQALGMR TAKDVNRDLY DATA SEQUENCE RMKSRHLLDM DEQSKAWTIY 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.320 175.328 -0.013 0.000 0.993 -4 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 -4 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 -3 M N 2.599 122.337 119.600 0.229 0.000 2.255 -3 M HA 0.491 4.971 4.480 0.000 0.000 0.336 -3 M C 1.139 177.478 176.300 0.066 0.000 1.135 -3 M CA -0.363 54.993 55.300 0.094 0.000 1.145 -3 M CB 0.678 33.306 32.600 0.047 0.000 1.473 -3 M HN 0.690 nan 8.290 nan 0.000 0.462 -2 A N 2.293 125.111 122.820 -0.003 0.000 2.448 -2 A HA 0.484 4.804 4.320 0.000 0.000 0.239 -2 A C 0.266 177.823 177.584 -0.045 0.000 1.080 -2 A CA -0.061 51.960 52.037 -0.026 0.000 0.779 -2 A CB 0.225 19.215 19.000 -0.018 0.000 1.026 -2 A HN 0.823 nan 8.150 nan 0.000 0.499 104 Q N 0.446 119.834 119.800 -0.688 0.000 2.271 104 Q HA 0.560 4.900 4.340 0.000 0.000 0.258 104 Q C -1.164 174.420 176.000 -0.693 0.000 0.936 104 Q CA 0.015 55.501 55.803 -0.529 0.000 0.909 104 Q CB 1.335 29.927 28.738 -0.243 0.000 1.253 104 Q HN 0.367 nan 8.270 nan 0.000 0.440 105 F N 0.229 120.133 119.950 -0.076 0.000 2.467 105 F HA 0.162 4.689 4.527 0.000 0.000 0.336 105 F C 1.477 177.256 175.800 -0.036 0.000 1.123 105 F CA -0.712 57.251 58.000 -0.062 0.000 0.964 105 F CB 1.591 40.554 39.000 -0.063 0.000 1.136 105 F HN 0.504 nan 8.300 nan 0.000 0.447 106 S N 1.289 117.066 115.700 0.127 0.000 2.481 106 S HA 0.033 4.503 4.470 0.000 0.000 0.231 106 S C 0.259 174.901 174.600 0.071 0.000 0.996 106 S CA 0.504 58.746 58.200 0.070 0.000 0.942 106 S CB -0.278 62.946 63.200 0.041 0.000 0.768 106 S HN 0.739 nan 8.310 nan 0.000 0.520 107 Q N -0.294 119.561 119.800 0.093 0.000 2.389 107 Q HA 0.356 4.696 4.340 0.000 0.000 0.277 107 Q C 0.001 176.020 176.000 0.032 0.000 1.082 107 Q CA -0.687 55.145 55.803 0.049 0.000 0.810 107 Q CB 1.700 30.454 28.738 0.027 0.000 1.374 107 Q HN 0.160 nan 8.270 nan 0.000 0.422 108 Q N 1.507 121.310 119.800 0.005 0.000 2.112 108 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 108 Q C 1.849 177.809 176.000 -0.066 0.000 0.987 108 Q CA 2.188 57.976 55.803 -0.025 0.000 0.858 108 Q CB 0.072 28.798 28.738 -0.019 0.000 0.905 108 Q HN 0.538 nan 8.270 nan 0.000 0.420 109 R N 0.654 121.123 120.500 -0.052 0.000 2.103 109 R HA -0.179 4.161 4.340 0.000 0.000 0.242 109 R C 1.795 178.035 176.300 -0.099 0.000 1.142 109 R CA 2.364 58.422 56.100 -0.070 0.000 0.960 109 R CB -0.455 29.813 30.300 -0.053 0.000 0.858 109 R HN 0.559 nan 8.270 nan 0.000 0.439 110 E N -0.296 119.855 120.200 -0.082 0.000 2.072 110 E HA -0.210 4.140 4.350 0.000 0.000 0.191 110 E C 1.928 178.272 176.600 -0.427 0.000 0.985 110 E CA 1.381 57.722 56.400 -0.099 0.000 0.801 110 E CB -0.169 29.582 29.700 0.084 0.000 0.750 110 E HN 0.552 nan 8.360 nan 0.000 0.452 111 E N 0.876 120.693 120.200 -0.639 0.000 2.077 111 E HA -0.226 4.124 4.350 0.000 0.000 0.193 111 E C 1.408 177.725 176.600 -0.471 0.000 0.989 111 E CA 1.446 57.204 56.400 -1.070 0.000 0.800 111 E CB 0.149 29.544 29.700 -0.508 0.000 0.746 111 E HN 0.140 nan 8.360 nan 0.000 0.452 112 D N 0.350 120.608 120.400 -0.236 0.000 2.117 112 D HA -0.145 4.495 4.640 0.000 0.000 0.198 112 D C 2.047 178.321 176.300 -0.042 0.000 0.982 112 D CA 0.945 54.882 54.000 -0.105 0.000 0.828 112 D CB -0.207 40.543 40.800 -0.083 0.000 0.967 112 D HN 0.311 nan 8.370 nan 0.000 0.464 113 I N -0.028 120.502 120.570 -0.067 0.000 2.163 113 I HA -0.311 3.859 4.170 0.000 0.000 0.243 113 I C 2.345 178.506 176.117 0.073 0.000 1.085 113 I CA 1.055 62.359 61.300 0.007 0.000 1.347 113 I CB -0.248 37.724 38.000 -0.046 0.000 1.044 113 I HN -0.007 nan 8.210 nan 0.000 0.408 114 Y N 1.430 121.646 120.300 -0.140 0.000 2.181 114 Y HA -0.316 4.235 4.550 0.001 0.000 0.288 114 Y C 2.757 178.639 175.900 -0.030 0.000 1.146 114 Y CA 1.827 59.884 58.100 -0.071 0.000 1.164 114 Y CB -0.114 38.247 38.460 -0.165 0.000 0.982 114 Y HN -0.015 nan 8.280 nan 0.000 0.515 115 R N -0.116 120.454 120.500 0.116 0.000 2.081 115 R HA -0.200 4.140 4.340 0.000 0.000 0.235 115 R C 2.076 178.405 176.300 0.048 0.000 1.131 115 R CA 1.896 58.050 56.100 0.090 0.000 0.960 115 R CB -1.250 29.088 30.300 0.064 0.000 0.856 115 R HN 0.418 nan 8.270 nan 0.000 0.436 116 F N 0.538 120.459 119.950 -0.049 0.000 2.102 116 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 116 F C 1.575 177.340 175.800 -0.059 0.000 1.105 116 F CA 1.602 59.573 58.000 -0.049 0.000 1.239 116 F CB -0.239 38.730 39.000 -0.051 0.000 0.991 116 F HN 0.035 nan 8.300 nan 0.000 0.474 117 L N 0.081 121.192 121.223 -0.186 0.000 2.156 117 L HA -0.162 4.178 4.340 0.000 0.000 0.208 117 L C 2.512 179.203 176.870 -0.298 0.000 1.095 117 L CA 1.321 55.989 54.840 -0.286 0.000 0.770 117 L CB -0.691 41.295 42.059 -0.123 0.000 0.914 117 L HN 0.138 nan 8.230 nan 0.000 0.439 118 K N 0.198 120.433 120.400 -0.275 0.000 2.097 118 K HA -0.191 4.129 4.320 0.000 0.000 0.206 118 K C 1.324 177.822 176.600 -0.170 0.000 1.049 118 K CA 1.693 57.852 56.287 -0.213 0.000 0.933 118 K CB 0.137 32.557 32.500 -0.133 0.000 0.717 118 K HN 0.240 nan 8.250 nan 0.000 0.442 119 D N -0.404 119.878 120.400 -0.197 0.000 2.305 119 D HA -0.005 4.635 4.640 0.000 0.000 0.206 119 D C 0.819 176.972 176.300 -0.245 0.000 0.974 119 D CA 0.652 54.549 54.000 -0.172 0.000 0.871 119 D CB 0.272 40.999 40.800 -0.122 0.000 0.947 119 D HN 0.271 nan 8.370 nan 0.000 0.516 120 N N -0.312 118.141 118.700 -0.411 0.000 2.118 120 N HA 0.098 4.838 4.740 0.000 0.000 0.226 120 N C 0.867 176.169 175.510 -0.347 0.000 1.305 120 N CA -0.026 52.754 53.050 -0.451 0.000 0.890 120 N CB 2.082 40.060 38.487 -0.849 0.000 1.118 120 N HN -0.021 nan 8.380 nan 0.000 0.511 121 G N 1.857 110.480 108.800 -0.295 0.000 2.547 121 G HA2 0.501 4.461 3.960 0.000 0.000 0.291 121 G HA3 0.501 4.461 3.960 0.000 0.000 0.291 121 G C -2.502 172.331 174.900 -0.112 0.000 1.211 121 G CA -0.572 44.416 45.100 -0.187 0.000 0.950 121 G HN -0.105 nan 8.290 nan 0.000 0.504 122 P HA 0.319 nan 4.420 nan 0.000 0.274 122 P C -0.735 176.573 177.300 0.013 0.000 1.237 122 P CA -0.243 62.844 63.100 -0.022 0.000 0.793 122 P CB 0.909 32.595 31.700 -0.023 0.000 0.977 123 Q N 0.895 120.755 119.800 0.101 0.000 2.377 123 Q HA 0.354 4.694 4.340 0.000 0.000 0.279 123 Q C -0.331 175.817 176.000 0.245 0.000 1.049 123 Q CA -0.721 55.180 55.803 0.164 0.000 0.825 123 Q CB 2.409 31.305 28.738 0.264 0.000 1.401 123 Q HN 0.388 nan 8.270 nan 0.000 0.404 124 R N 0.116 120.739 120.500 0.206 0.000 2.734 124 R HA 0.246 4.586 4.340 0.000 0.000 0.266 124 R C 1.281 177.724 176.300 0.239 0.000 1.044 124 R CA 0.584 56.833 56.100 0.249 0.000 1.128 124 R CB 0.400 30.793 30.300 0.155 0.000 1.010 124 R HN 0.830 nan 8.270 nan 0.000 0.461 125 A N 2.645 125.621 122.820 0.260 0.000 1.948 125 A HA -0.201 4.119 4.320 0.000 0.000 0.220 125 A C 1.950 179.549 177.584 0.024 0.000 1.177 125 A CA 1.447 53.517 52.037 0.055 0.000 0.636 125 A CB -0.434 18.603 19.000 0.062 0.000 0.815 125 A HN 0.642 nan 8.150 nan 0.000 0.449 126 L N -0.138 121.121 121.223 0.060 0.000 2.083 126 L HA -0.110 4.230 4.340 0.000 0.000 0.209 126 L C 2.354 179.223 176.870 -0.002 0.000 1.083 126 L CA 1.845 56.699 54.840 0.024 0.000 0.752 126 L CB -0.492 41.590 42.059 0.039 0.000 0.899 126 L HN 0.160 nan 8.230 nan 0.000 0.433 127 V N -0.218 119.715 119.914 0.031 0.000 2.307 127 V HA -0.289 3.831 4.120 0.000 0.000 0.245 127 V C 2.486 178.512 176.094 -0.113 0.000 1.045 127 V CA 2.116 64.429 62.300 0.022 0.000 1.024 127 V CB -0.457 31.448 31.823 0.135 0.000 0.651 127 V HN 0.413 nan 8.190 nan 0.000 0.449 128 I N 0.676 121.192 120.570 -0.091 0.000 2.163 128 I HA -0.282 3.888 4.170 0.000 0.000 0.243 128 I C 2.714 178.638 176.117 -0.321 0.000 1.085 128 I CA 1.627 62.750 61.300 -0.295 0.000 1.347 128 I CB -0.716 37.221 38.000 -0.106 0.000 1.044 128 I HN 0.295 nan 8.210 nan 0.000 0.408 129 A N 0.334 123.043 122.820 -0.185 0.000 1.883 129 A HA -0.287 4.033 4.320 0.000 0.000 0.217 129 A C 2.283 179.768 177.584 -0.165 0.000 1.186 129 A CA 1.869 53.815 52.037 -0.153 0.000 0.624 129 A CB -0.725 18.219 19.000 -0.093 0.000 0.822 129 A HN 0.498 nan 8.150 nan 0.000 0.444 130 Q N -0.903 118.804 119.800 -0.154 0.000 2.119 130 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 130 Q C 2.366 178.250 176.000 -0.194 0.000 0.972 130 Q CA 1.251 56.973 55.803 -0.135 0.000 0.847 130 Q CB -0.367 28.315 28.738 -0.093 0.000 0.903 130 Q HN 0.691 nan 8.270 nan 0.000 0.433 131 A N 0.612 123.228 122.820 -0.341 0.000 2.019 131 A HA -0.095 4.225 4.320 0.000 0.000 0.219 131 A C 1.704 179.079 177.584 -0.347 0.000 1.164 131 A CA 0.941 52.706 52.037 -0.452 0.000 0.644 131 A CB -0.270 18.050 19.000 -1.132 0.000 0.805 131 A HN 0.293 nan 8.150 nan 0.000 0.449 132 L N -1.256 119.782 121.223 -0.308 0.000 2.653 132 L HA 0.271 4.611 4.340 0.000 0.000 0.231 132 L C 1.422 178.213 176.870 -0.131 0.000 1.153 132 L CA 0.409 55.130 54.840 -0.199 0.000 0.933 132 L CB -0.152 41.792 42.059 -0.191 0.000 1.175 132 L HN 0.540 nan 8.230 nan 0.000 0.473 133 G N -0.058 108.668 108.800 -0.123 0.000 2.136 133 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 133 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 133 G C 0.179 175.035 174.900 -0.073 0.000 0.989 133 G CA 0.351 45.401 45.100 -0.084 0.000 0.682 133 G HN 0.270 nan 8.290 nan 0.000 0.522 134 M N -2.030 117.519 119.600 -0.085 0.000 2.623 134 M HA 0.656 5.137 4.480 0.000 0.000 0.251 134 M C 1.783 178.047 176.300 -0.060 0.000 1.009 134 M CA -0.675 54.585 55.300 -0.067 0.000 1.155 134 M CB 0.779 33.335 32.600 -0.073 0.000 1.428 134 M HN 0.013 nan 8.290 nan 0.000 0.640 135 R N -0.977 119.495 120.500 -0.048 0.000 2.302 135 R HA 0.209 4.549 4.340 0.000 0.000 0.187 135 R C 0.230 176.513 176.300 -0.029 0.000 0.904 135 R CA 0.685 56.764 56.100 -0.035 0.000 1.105 135 R CB 0.827 31.111 30.300 -0.026 0.000 1.239 135 R HN 0.827 nan 8.270 nan 0.000 0.620 136 T N -3.529 111.009 114.554 -0.025 0.000 2.804 136 T HA 0.555 4.906 4.350 0.000 0.000 0.290 136 T C 0.893 175.586 174.700 -0.012 0.000 1.099 136 T CA -0.295 61.797 62.100 -0.013 0.000 1.011 136 T CB 1.861 70.728 68.868 -0.002 0.000 1.291 136 T HN 0.019 nan 8.240 nan 0.000 0.523 137 A N 0.352 123.177 122.820 0.008 0.000 2.024 137 A HA -0.049 4.271 4.320 0.000 0.000 0.220 137 A C 2.185 179.778 177.584 0.015 0.000 1.164 137 A CA 2.028 54.077 52.037 0.019 0.000 0.643 137 A CB -1.006 18.033 19.000 0.066 0.000 0.806 137 A HN 0.913 nan 8.150 nan 0.000 0.451 138 K N -0.329 120.081 120.400 0.015 0.000 2.281 138 K HA -0.189 4.131 4.320 0.000 0.000 0.203 138 K C 0.649 177.245 176.600 -0.007 0.000 1.046 138 K CA 1.523 57.817 56.287 0.012 0.000 0.938 138 K CB -0.180 32.325 32.500 0.008 0.000 0.737 138 K HN 0.413 nan 8.250 nan 0.000 0.458 139 D N -0.018 120.369 120.400 -0.022 0.000 2.312 139 D HA -0.087 4.553 4.640 0.000 0.000 0.211 139 D C 1.502 177.771 176.300 -0.053 0.000 0.964 139 D CA 1.138 55.116 54.000 -0.037 0.000 0.877 139 D CB 0.608 41.380 40.800 -0.046 0.000 0.924 139 D HN 0.290 nan 8.370 nan 0.000 0.515 140 V N -3.426 116.449 119.914 -0.065 0.000 3.485 140 V HA 0.225 4.345 4.120 0.000 0.000 0.280 140 V C 1.571 177.594 176.094 -0.118 0.000 1.495 140 V CA -0.255 61.980 62.300 -0.109 0.000 1.018 140 V CB 0.167 31.892 31.823 -0.163 0.000 0.818 140 V HN -0.167 nan 8.190 nan 0.000 0.436 141 N N 2.187 120.865 118.700 -0.036 0.000 2.104 141 N HA -0.174 4.566 4.740 0.000 0.000 0.190 141 N C 1.907 177.501 175.510 0.140 0.000 1.024 141 N CA 2.234 55.329 53.050 0.075 0.000 0.853 141 N CB -0.449 38.159 38.487 0.202 0.000 1.008 141 N HN 0.667 nan 8.380 nan 0.000 0.424 142 R N 0.989 121.528 120.500 0.066 0.000 2.091 142 R HA -0.119 4.221 4.340 0.000 0.000 0.238 142 R C 0.923 177.251 176.300 0.046 0.000 1.136 142 R CA 1.643 57.781 56.100 0.064 0.000 0.959 142 R CB -0.024 30.289 30.300 0.022 0.000 0.856 142 R HN 0.168 nan 8.270 nan 0.000 0.437 143 D N 0.557 120.944 120.400 -0.021 0.000 2.123 143 D HA -0.123 4.518 4.640 0.000 0.000 0.200 143 D C 2.096 178.326 176.300 -0.117 0.000 0.976 143 D CA 1.048 55.018 54.000 -0.051 0.000 0.831 143 D CB -0.119 40.636 40.800 -0.074 0.000 0.974 143 D HN 0.298 nan 8.370 nan 0.000 0.469 144 L N -0.155 120.895 121.223 -0.288 0.000 2.017 144 L HA -0.202 4.138 4.340 0.000 0.000 0.208 144 L C 2.511 179.137 176.870 -0.406 0.000 1.073 144 L CA 1.167 55.606 54.840 -0.668 0.000 0.745 144 L CB -0.591 40.522 42.059 -1.577 0.000 0.894 144 L HN 0.034 nan 8.230 nan 0.000 0.432 145 Y N -0.446 119.798 120.300 -0.094 0.000 2.293 145 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 145 Y C 2.838 178.788 175.900 0.084 0.000 1.137 145 Y CA 1.171 59.364 58.100 0.156 0.000 1.202 145 Y CB -0.290 38.267 38.460 0.161 0.000 0.990 145 Y HN 0.065 nan 8.280 nan 0.000 0.537 146 R N 0.185 120.781 120.500 0.159 0.000 2.075 146 R HA -0.180 4.160 4.340 0.000 0.000 0.232 146 R C 1.980 178.318 176.300 0.062 0.000 1.126 146 R CA 1.748 57.902 56.100 0.090 0.000 0.963 146 R CB -0.261 30.073 30.300 0.057 0.000 0.858 146 R HN 0.311 nan 8.270 nan 0.000 0.435 147 M N 0.325 119.958 119.600 0.056 0.000 2.159 147 M HA -0.149 4.331 4.480 0.000 0.000 0.263 147 M C 2.349 178.709 176.300 0.100 0.000 1.063 147 M CA 1.565 56.914 55.300 0.082 0.000 1.110 147 M CB -0.166 32.495 32.600 0.100 0.000 1.374 147 M HN 0.078 nan 8.290 nan 0.000 0.411 148 K N 0.464 120.955 120.400 0.152 0.000 2.097 148 K HA -0.165 4.155 4.320 0.000 0.000 0.206 148 K C 2.065 178.627 176.600 -0.063 0.000 1.049 148 K CA 1.823 58.214 56.287 0.173 0.000 0.933 148 K CB -0.066 32.621 32.500 0.313 0.000 0.717 148 K HN 0.369 nan 8.250 nan 0.000 0.442 149 S N 0.120 115.788 115.700 -0.053 0.000 2.447 149 S HA -0.066 4.405 4.470 0.000 0.000 0.233 149 S C 1.550 175.940 174.600 -0.351 0.000 1.006 149 S CA 0.479 58.580 58.200 -0.166 0.000 0.957 149 S CB -0.133 63.060 63.200 -0.012 0.000 0.773 149 S HN 0.327 nan 8.310 nan 0.000 0.507 150 R N 0.008 120.363 120.500 -0.243 0.000 2.359 150 R HA 0.202 4.542 4.340 0.000 0.000 0.231 150 R C -0.258 175.939 176.300 -0.171 0.000 0.913 150 R CA 0.189 56.190 56.100 -0.164 0.000 1.075 150 R CB -0.182 30.092 30.300 -0.042 0.000 1.087 150 R HN 0.505 nan 8.270 nan 0.000 0.515 151 H N -0.401 118.656 119.070 -0.021 0.000 2.791 151 H HA -0.180 4.376 4.556 0.000 0.000 0.302 151 H C 0.813 176.051 175.328 -0.150 0.000 1.198 151 H CA 0.834 56.764 56.048 -0.198 0.000 1.145 151 H CB -1.754 27.706 29.762 -0.505 0.000 1.385 151 H HN 0.303 nan 8.280 nan 0.000 0.409 152 L N -0.710 120.589 121.223 0.127 0.000 2.307 152 L HA 0.172 4.513 4.340 0.000 0.000 0.211 152 L C 1.222 178.361 176.870 0.449 0.000 1.099 152 L CA 0.835 55.845 54.840 0.284 0.000 0.816 152 L CB 0.335 42.554 42.059 0.267 0.000 0.952 152 L HN 0.038 nan 8.230 nan 0.000 0.455 153 L N -1.468 119.996 121.223 0.402 0.000 2.327 153 L HA 0.503 4.843 4.340 0.000 0.000 0.258 153 L C -1.272 175.847 176.870 0.415 0.000 1.024 153 L CA -0.772 54.312 54.840 0.407 0.000 0.825 153 L CB 2.204 44.513 42.059 0.416 0.000 1.386 153 L HN -0.212 nan 8.230 nan 0.000 0.417 154 D N 0.808 121.359 120.400 0.253 0.000 2.493 154 D HA 0.603 5.243 4.640 0.000 0.000 0.239 154 D C -1.416 174.763 176.300 -0.203 0.000 1.049 154 D CA -0.438 53.590 54.000 0.047 0.000 1.008 154 D CB 2.600 43.347 40.800 -0.088 0.000 1.398 154 D HN 0.382 nan 8.370 nan 0.000 0.513 155 M N 1.652 120.949 119.600 -0.507 0.000 2.327 155 M HA 0.254 4.734 4.480 0.000 0.000 0.298 155 M C -1.509 174.501 176.300 -0.483 0.000 1.065 155 M CA -0.731 54.025 55.300 -0.906 0.000 0.916 155 M CB 1.784 33.349 32.600 -1.726 0.000 1.630 155 M HN 0.271 nan 8.290 nan 0.000 0.442 156 D N 3.640 123.815 120.400 -0.375 0.000 2.325 156 D HA 0.043 4.683 4.640 0.000 0.000 0.251 156 D C 0.498 176.673 176.300 -0.209 0.000 1.196 156 D CA 0.173 54.037 54.000 -0.228 0.000 0.866 156 D CB 1.142 41.845 40.800 -0.163 0.000 1.101 156 D HN 0.620 nan 8.370 nan 0.000 0.476 157 E N 2.610 122.719 120.200 -0.152 0.000 2.110 157 E HA -0.204 4.146 4.350 0.000 0.000 0.193 157 E C 1.501 178.058 176.600 -0.072 0.000 0.988 157 E CA 0.758 57.095 56.400 -0.104 0.000 0.804 157 E CB 0.053 29.714 29.700 -0.066 0.000 0.745 157 E HN 0.658 nan 8.360 nan 0.000 0.458 158 Q N 0.873 120.633 119.800 -0.066 0.000 1.990 158 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 158 Q C 2.117 178.092 176.000 -0.042 0.000 0.980 158 Q CA 2.205 57.982 55.803 -0.045 0.000 0.832 158 Q CB -0.096 28.617 28.738 -0.041 0.000 0.897 158 Q HN 0.261 nan 8.270 nan 0.000 0.427 159 S N -0.747 114.920 115.700 -0.056 0.000 2.501 159 S HA 0.081 4.551 4.470 0.000 0.000 0.220 159 S C 0.557 175.133 174.600 -0.040 0.000 0.997 159 S CA 0.582 58.757 58.200 -0.041 0.000 0.919 159 S CB 0.087 63.261 63.200 -0.043 0.000 0.778 159 S HN 0.478 nan 8.310 nan 0.000 0.523 160 K N -0.207 120.144 120.400 -0.081 0.000 3.472 160 K HA -0.157 4.163 4.320 0.000 0.000 0.315 160 K C 0.197 176.725 176.600 -0.121 0.000 1.320 160 K CA 0.591 56.820 56.287 -0.098 0.000 0.962 160 K CB -2.468 30.036 32.500 0.006 0.000 1.251 160 K HN 0.623 nan 8.250 nan 0.000 0.443 161 A N 0.375 123.127 122.820 -0.113 0.000 2.363 161 A HA 0.462 4.782 4.320 0.000 0.000 0.270 161 A C -0.414 177.077 177.584 -0.155 0.000 1.121 161 A CA -0.319 51.697 52.037 -0.036 0.000 0.800 161 A CB 0.161 19.161 19.000 -0.000 0.000 1.052 161 A HN 0.287 nan 8.150 nan 0.000 0.493 162 W N 0.666 121.946 121.300 -0.032 0.000 2.376 162 W HA 0.567 5.227 4.660 0.000 0.000 0.322 162 W C 0.711 177.200 176.519 -0.050 0.000 1.160 162 W CA 0.233 57.550 57.345 -0.046 0.000 1.218 162 W CB 1.809 31.244 29.460 -0.040 0.000 1.205 162 W HN 0.688 nan 8.180 nan 0.000 0.559 163 T N 3.562 118.212 114.554 0.160 0.000 2.906 163 T HA 0.559 4.910 4.350 0.000 0.000 0.295 163 T C -0.371 174.364 174.700 0.058 0.000 1.061 163 T CA -0.944 61.185 62.100 0.047 0.000 1.000 163 T CB 0.498 69.346 68.868 -0.034 0.000 1.103 163 T HN 0.386 nan 8.240 nan 0.000 0.486 164 I N 2.348 122.884 120.570 -0.058 0.000 2.813 164 I HA 0.345 4.515 4.170 0.000 0.000 0.287 164 I C 0.235 176.405 176.117 0.089 0.000 1.196 164 I CA -0.628 60.628 61.300 -0.073 0.000 1.421 164 I CB 0.323 38.063 38.000 -0.434 0.000 1.365 164 I HN 0.683 nan 8.210 nan 0.000 0.591 165 Y N 0.000 120.371 120.300 0.119 0.000 2.660 165 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 165 Y CA 0.000 58.174 58.100 0.123 0.000 1.940 165 Y CB 0.000 38.567 38.460 0.178 0.000 1.050 165 Y HN 0.000 nan 8.280 nan 0.000 0.758