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 2fmm_1_C DATA FIRST_RESID 109 DATA SEQUENCE KPRGFARGLE PERIIGATDS SGELMFLMKW KNSDEADLVP AKEANVKCPQ DATA SEQUENCE VVISFYEERL TWHSYPS 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 109 K HA 0.000 nan 4.320 nan 0.000 0.191 109 K C 0.000 176.583 176.600 -0.029 0.000 0.988 109 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 109 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 110 P HA 0.178 nan 4.420 nan 0.000 0.269 110 P C -1.040 176.222 177.300 -0.064 0.000 1.215 110 P CA -0.237 62.834 63.100 -0.050 0.000 0.780 110 P CB 0.721 32.382 31.700 -0.066 0.000 0.898 111 R N -0.344 120.126 120.500 -0.050 0.000 2.836 111 R HA 0.661 5.001 4.340 0.000 0.000 0.269 111 R C 0.303 176.580 176.300 -0.038 0.000 1.010 111 R CA -0.355 55.719 56.100 -0.043 0.000 0.930 111 R CB 0.699 31.003 30.300 0.005 0.000 1.218 111 R HN 0.662 nan 8.270 nan 0.000 0.473 112 G N 0.775 109.574 108.800 -0.002 0.000 2.566 112 G HA2 -0.377 3.583 3.960 0.000 0.000 0.280 112 G HA3 -0.377 3.583 3.960 0.000 0.000 0.280 112 G C 0.209 174.953 174.900 -0.260 0.000 1.225 112 G CA 0.512 45.670 45.100 0.097 0.000 0.966 112 G HN 0.577 nan 8.290 nan 0.000 0.560 113 F N 1.776 121.718 119.950 -0.014 0.000 2.408 113 F HA 0.144 4.672 4.527 0.001 0.000 0.300 113 F C 3.011 178.668 175.800 -0.237 0.000 1.090 113 F CA 1.838 59.734 58.000 -0.173 0.000 1.427 113 F CB -0.303 38.737 39.000 0.067 0.000 1.070 113 F HN 0.585 nan 8.300 nan 0.000 0.549 114 A N 0.060 122.870 122.820 -0.016 0.000 2.178 114 A HA -0.142 4.179 4.320 0.000 0.000 0.218 114 A C 2.124 179.621 177.584 -0.145 0.000 1.157 114 A CA 0.923 52.929 52.037 -0.051 0.000 0.689 114 A CB -0.596 18.390 19.000 -0.024 0.000 0.787 114 A HN 0.342 nan 8.150 nan 0.000 0.465 115 R N -1.188 119.133 120.500 -0.297 0.000 2.307 115 R HA 0.128 4.468 4.340 0.000 0.000 0.199 115 R C 1.356 177.478 176.300 -0.297 0.000 1.000 115 R CA 0.509 56.410 56.100 -0.332 0.000 1.023 115 R CB -0.213 29.781 30.300 -0.510 0.000 0.908 115 R HN 0.637 nan 8.270 nan 0.000 0.473 116 G N 1.116 109.756 108.800 -0.267 0.000 2.179 116 G HA2 -0.279 3.682 3.960 0.000 0.000 0.257 116 G HA3 -0.279 3.682 3.960 0.000 0.000 0.257 116 G C 0.051 174.849 174.900 -0.170 0.000 1.010 116 G CA 0.144 45.149 45.100 -0.158 0.000 0.736 116 G HN 0.165 nan 8.290 nan 0.000 0.513 117 L N -0.876 120.144 121.223 -0.338 0.000 2.365 117 L HA 0.652 4.992 4.340 0.000 0.000 0.267 117 L C 0.701 177.602 176.870 0.051 0.000 1.033 117 L CA -0.968 53.759 54.840 -0.189 0.000 0.802 117 L CB 1.282 43.170 42.059 -0.285 0.000 1.267 117 L HN 0.238 nan 8.230 nan 0.000 0.457 118 E N 1.270 121.599 120.200 0.214 0.000 2.197 118 E HA 0.305 4.655 4.350 0.000 0.000 0.281 118 E C -2.416 174.410 176.600 0.377 0.000 0.995 118 E CA -1.982 54.591 56.400 0.288 0.000 0.808 118 E CB 1.621 31.414 29.700 0.155 0.000 1.093 118 E HN 0.216 nan 8.360 nan 0.000 0.394 119 P HA -0.022 nan 4.420 nan 0.000 0.268 119 P C -0.416 176.835 177.300 -0.082 0.000 1.204 119 P CA 0.424 63.467 63.100 -0.096 0.000 0.768 119 P CB 0.905 32.539 31.700 -0.110 0.000 0.842 120 E N 3.409 123.500 120.200 -0.181 0.000 2.192 120 E HA 0.128 4.478 4.350 0.000 0.000 0.196 120 E C 0.283 176.794 176.600 -0.148 0.000 0.922 120 E CA 0.072 56.405 56.400 -0.113 0.000 0.924 120 E CB 0.516 30.167 29.700 -0.082 0.000 0.911 120 E HN 0.207 nan 8.360 nan 0.000 0.478 121 R N 0.356 120.722 120.500 -0.223 0.000 2.604 121 R HA 0.319 4.659 4.340 0.000 0.000 0.261 121 R C -1.621 174.502 176.300 -0.295 0.000 1.080 121 R CA -0.532 55.445 56.100 -0.205 0.000 0.917 121 R CB 1.127 31.355 30.300 -0.121 0.000 1.252 121 R HN 0.063 nan 8.270 nan 0.000 0.456 122 I N 5.317 125.684 120.570 -0.338 0.000 2.441 122 I HA 0.060 4.230 4.170 0.000 0.000 0.287 122 I C 1.163 177.118 176.117 -0.270 0.000 1.049 122 I CA -0.381 60.615 61.300 -0.507 0.000 1.381 122 I CB 1.086 38.464 38.000 -1.036 0.000 1.409 122 I HN 0.599 nan 8.210 nan 0.000 0.523 123 I N 4.211 124.644 120.570 -0.229 0.000 2.867 123 I HA 0.252 4.422 4.170 0.000 0.000 0.265 123 I C 1.082 177.238 176.117 0.065 0.000 1.162 123 I CA 0.555 61.823 61.300 -0.053 0.000 1.471 123 I CB -0.900 37.058 38.000 -0.071 0.000 1.123 123 I HN 0.690 nan 8.210 nan 0.000 0.440 124 G N -0.158 108.619 108.800 -0.037 0.000 2.550 124 G HA2 0.718 4.678 3.960 0.000 0.000 0.293 124 G HA3 0.718 4.678 3.960 0.000 0.000 0.293 124 G C -2.025 172.886 174.900 0.018 0.000 1.402 124 G CA 0.132 45.304 45.100 0.119 0.000 0.784 124 G HN 0.269 nan 8.290 nan 0.000 0.482 125 A N -1.085 121.845 122.820 0.183 0.000 2.606 125 A HA 0.975 5.295 4.320 0.000 0.000 0.293 125 A C -0.623 177.022 177.584 0.101 0.000 1.082 125 A CA 0.004 52.134 52.037 0.155 0.000 0.685 125 A CB 1.939 21.142 19.000 0.338 0.000 1.284 125 A HN 1.886 nan 8.150 nan 0.000 0.408 126 T N -0.384 114.180 114.554 0.016 0.000 2.886 126 T HA 0.491 4.842 4.350 0.000 0.000 0.330 126 T C -1.684 172.997 174.700 -0.032 0.000 1.488 126 T CA 0.253 62.360 62.100 0.011 0.000 1.054 126 T CB 1.400 70.276 68.868 0.013 0.000 1.348 126 T HN 0.933 nan 8.240 nan 0.000 0.489 127 D N 1.019 121.409 120.400 -0.016 0.000 2.501 127 D HA 0.134 4.774 4.640 0.000 0.000 0.224 127 D C 1.624 177.913 176.300 -0.018 0.000 1.202 127 D CA 0.343 54.325 54.000 -0.030 0.000 0.829 127 D CB -0.023 40.765 40.800 -0.021 0.000 1.023 127 D HN 0.397 nan 8.370 nan 0.000 0.499 128 S N 0.126 115.820 115.700 -0.011 0.000 2.440 128 S HA -0.229 4.241 4.470 0.000 0.000 0.238 128 S C 1.826 176.421 174.600 -0.009 0.000 1.010 128 S CA 1.110 59.307 58.200 -0.006 0.000 0.972 128 S CB -0.719 62.481 63.200 -0.000 0.000 0.774 128 S HN 0.326 nan 8.310 nan 0.000 0.501 129 S N 0.166 115.857 115.700 -0.015 0.000 2.562 129 S HA 0.457 4.928 4.470 0.000 0.000 0.221 129 S C 1.594 176.185 174.600 -0.015 0.000 0.975 129 S CA 0.530 58.722 58.200 -0.014 0.000 0.918 129 S CB -0.362 62.828 63.200 -0.017 0.000 0.772 129 S HN 1.409 nan 8.310 nan 0.000 0.531 130 G N 0.882 109.671 108.800 -0.017 0.000 2.218 130 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 130 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 130 G C -0.229 174.657 174.900 -0.023 0.000 0.994 130 G CA 0.035 45.126 45.100 -0.016 0.000 0.637 130 G HN 0.932 nan 8.290 nan 0.000 0.505 131 E N -0.436 119.743 120.200 -0.035 0.000 2.408 131 E HA 0.685 5.035 4.350 0.000 0.000 0.275 131 E C -0.889 175.661 176.600 -0.083 0.000 0.935 131 E CA -1.303 55.067 56.400 -0.050 0.000 0.775 131 E CB 1.666 31.338 29.700 -0.046 0.000 1.277 131 E HN 0.454 nan 8.360 nan 0.000 0.455 132 L N 2.388 123.540 121.223 -0.119 0.000 2.410 132 L HA 0.292 4.633 4.340 0.000 0.000 0.273 132 L C -0.934 175.740 176.870 -0.328 0.000 1.144 132 L CA 0.470 55.184 54.840 -0.210 0.000 0.863 132 L CB 0.457 42.375 42.059 -0.234 0.000 1.140 132 L HN 0.606 nan 8.230 nan 0.000 0.463 133 M N 5.799 125.208 119.600 -0.319 0.000 2.535 133 M HA 0.408 4.888 4.480 0.000 0.000 0.314 133 M C -0.961 175.135 176.300 -0.341 0.000 1.153 133 M CA -0.183 54.943 55.300 -0.291 0.000 0.924 133 M CB 1.755 34.285 32.600 -0.115 0.000 1.710 133 M HN 0.364 nan 8.290 nan 0.000 0.451 134 F N 2.065 121.936 119.950 -0.131 0.000 2.469 134 F HA 0.489 5.016 4.527 0.001 0.000 0.332 134 F C -0.063 175.594 175.800 -0.238 0.000 1.103 134 F CA -1.209 56.630 58.000 -0.269 0.000 0.979 134 F CB 1.736 40.518 39.000 -0.364 0.000 1.137 134 F HN 0.338 nan 8.300 nan 0.000 0.463 135 L N 4.981 126.171 121.223 -0.054 0.000 2.261 135 L HA 0.413 4.754 4.340 0.000 0.000 0.289 135 L C -0.532 176.196 176.870 -0.237 0.000 1.059 135 L CA -0.357 54.420 54.840 -0.104 0.000 0.816 135 L CB 0.592 42.607 42.059 -0.075 0.000 1.191 135 L HN 0.617 nan 8.230 nan 0.000 0.431 136 M N 5.654 125.060 119.600 -0.324 0.000 2.180 136 M HA 0.372 4.852 4.480 0.000 0.000 0.350 136 M C -0.668 175.200 176.300 -0.719 0.000 1.125 136 M CA -0.066 54.849 55.300 -0.642 0.000 1.031 136 M CB 0.785 32.756 32.600 -1.048 0.000 1.623 136 M HN 0.544 nan 8.290 nan 0.000 0.451 137 K N 4.483 124.527 120.400 -0.593 0.000 2.211 137 K HA 0.337 4.657 4.320 0.000 0.000 0.275 137 K C -1.707 174.578 176.600 -0.526 0.000 1.024 137 K CA -0.356 55.688 56.287 -0.406 0.000 0.887 137 K CB 0.734 33.110 32.500 -0.207 0.000 1.084 137 K HN 0.750 nan 8.250 nan 0.000 0.463 138 W N 3.332 124.568 121.300 -0.106 0.000 2.448 138 W HA 0.339 4.999 4.660 -0.000 0.000 0.339 138 W C 0.157 176.635 176.519 -0.068 0.000 1.124 138 W CA -0.775 56.507 57.345 -0.105 0.000 1.262 138 W CB 0.686 30.076 29.460 -0.117 0.000 1.251 138 W HN 0.324 nan 8.180 nan 0.000 0.597 139 K N 2.841 123.346 120.400 0.176 0.000 2.448 139 K HA -0.079 4.241 4.320 0.000 0.000 0.278 139 K C 0.343 176.998 176.600 0.092 0.000 1.009 139 K CA 0.492 56.835 56.287 0.093 0.000 0.995 139 K CB 0.117 32.662 32.500 0.075 0.000 0.917 139 K HN 0.569 nan 8.250 nan 0.000 0.481 140 N N -0.043 118.691 118.700 0.056 0.000 2.878 140 N HA -0.184 4.557 4.740 0.000 0.000 0.247 140 N C -0.818 174.719 175.510 0.045 0.000 1.021 140 N CA 1.290 54.364 53.050 0.042 0.000 0.873 140 N CB -0.976 37.530 38.487 0.033 0.000 1.128 140 N HN 0.531 nan 8.380 nan 0.000 0.571 141 S N -0.290 115.451 115.700 0.069 0.000 2.571 141 S HA 0.383 4.853 4.470 0.000 0.000 0.284 141 S C -0.257 174.382 174.600 0.066 0.000 1.128 141 S CA -0.622 57.620 58.200 0.069 0.000 0.970 141 S CB 1.311 64.570 63.200 0.099 0.000 1.039 141 S HN 0.040 nan 8.310 nan 0.000 0.485 142 D N 2.911 123.336 120.400 0.042 0.000 2.328 142 D HA 0.115 4.756 4.640 0.000 0.000 0.221 142 D C -0.344 175.976 176.300 0.033 0.000 1.072 142 D CA 0.335 54.352 54.000 0.028 0.000 0.850 142 D CB 0.465 41.274 40.800 0.016 0.000 0.922 142 D HN 0.648 nan 8.370 nan 0.000 0.516 143 E N 1.054 121.288 120.200 0.057 0.000 2.028 143 E HA 0.475 4.825 4.350 0.000 0.000 0.266 143 E C -0.425 176.240 176.600 0.109 0.000 0.962 143 E CA -0.408 56.028 56.400 0.061 0.000 0.784 143 E CB 1.525 31.255 29.700 0.050 0.000 1.114 143 E HN 0.027 nan 8.360 nan 0.000 0.414 144 A N 3.767 126.626 122.820 0.064 0.000 2.302 144 A HA 0.469 4.789 4.320 0.000 0.000 0.285 144 A C -0.307 177.320 177.584 0.072 0.000 1.105 144 A CA -0.510 51.554 52.037 0.044 0.000 0.816 144 A CB 0.588 19.556 19.000 -0.053 0.000 1.067 144 A HN 0.650 nan 8.150 nan 0.000 0.489 145 D N -0.317 120.145 120.400 0.104 0.000 2.596 145 D HA 0.455 5.096 4.640 0.000 0.000 0.262 145 D C -0.959 175.385 176.300 0.072 0.000 1.210 145 D CA -0.637 53.426 54.000 0.104 0.000 0.873 145 D CB 0.234 41.122 40.800 0.147 0.000 1.408 145 D HN 0.342 nan 8.370 nan 0.000 0.441 146 L N 0.032 121.293 121.223 0.062 0.000 2.380 146 L HA 0.566 4.906 4.340 0.000 0.000 0.273 146 L C 0.165 177.092 176.870 0.094 0.000 1.138 146 L CA -0.839 54.030 54.840 0.048 0.000 0.832 146 L CB 1.037 43.112 42.059 0.028 0.000 1.124 146 L HN 0.461 nan 8.230 nan 0.000 0.454 147 V N 1.192 121.165 119.914 0.098 0.000 2.841 147 V HA 0.608 4.728 4.120 0.000 0.000 0.310 147 V C -2.734 173.436 176.094 0.126 0.000 1.090 147 V CA -2.687 59.725 62.300 0.186 0.000 0.930 147 V CB 1.811 33.817 31.823 0.304 0.000 1.014 147 V HN 0.459 nan 8.190 nan 0.000 0.425 148 P HA 0.294 nan 4.420 nan 0.000 0.268 148 P C 0.764 178.065 177.300 0.001 0.000 1.204 148 P CA 0.486 63.593 63.100 0.013 0.000 0.768 148 P CB 1.268 32.988 31.700 0.034 0.000 0.842 149 A N 4.439 127.131 122.820 -0.214 0.000 1.972 149 A HA -0.220 4.100 4.320 0.000 0.000 0.219 149 A C 2.054 179.663 177.584 0.042 0.000 1.169 149 A CA 1.586 53.483 52.037 -0.233 0.000 0.635 149 A CB -1.020 17.637 19.000 -0.571 0.000 0.810 149 A HN 0.565 nan 8.150 nan 0.000 0.446 150 K N -0.194 120.206 120.400 -0.001 0.000 2.103 150 K HA -0.229 4.091 4.320 0.000 0.000 0.207 150 K C 2.025 178.643 176.600 0.029 0.000 1.048 150 K CA 1.836 58.136 56.287 0.022 0.000 0.930 150 K CB -0.129 32.371 32.500 0.000 0.000 0.716 150 K HN 0.679 nan 8.250 nan 0.000 0.444 151 E N -0.392 119.831 120.200 0.038 0.000 2.051 151 E HA -0.102 4.249 4.350 0.000 0.000 0.189 151 E C 1.825 178.405 176.600 -0.033 0.000 0.979 151 E CA 0.786 57.171 56.400 -0.025 0.000 0.803 151 E CB -0.123 29.576 29.700 -0.002 0.000 0.761 151 E HN 0.382 nan 8.360 nan 0.000 0.451 152 A N 1.384 124.314 122.820 0.184 0.000 1.933 152 A HA -0.220 4.100 4.320 0.000 0.000 0.218 152 A C 1.898 179.583 177.584 0.169 0.000 1.175 152 A CA 1.643 53.850 52.037 0.284 0.000 0.628 152 A CB -0.727 18.543 19.000 0.449 0.000 0.814 152 A HN 0.283 nan 8.150 nan 0.000 0.444 153 N N 0.079 118.886 118.700 0.178 0.000 2.149 153 N HA -0.131 4.609 4.740 0.000 0.000 0.188 153 N C 1.601 177.153 175.510 0.070 0.000 1.019 153 N CA 1.702 54.839 53.050 0.145 0.000 0.857 153 N CB -0.458 38.115 38.487 0.144 0.000 0.997 153 N HN 0.324 nan 8.380 nan 0.000 0.426 154 V N 0.965 120.892 119.914 0.022 0.000 2.379 154 V HA -0.057 4.064 4.120 0.000 0.000 0.243 154 V C 2.014 178.084 176.094 -0.040 0.000 1.035 154 V CA 1.244 63.535 62.300 -0.016 0.000 1.035 154 V CB -0.203 31.593 31.823 -0.045 0.000 0.673 154 V HN 0.246 nan 8.190 nan 0.000 0.457 155 K N 0.355 120.693 120.400 -0.104 0.000 2.167 155 K HA -0.025 4.296 4.320 0.000 0.000 0.203 155 K C 0.977 177.599 176.600 0.036 0.000 1.052 155 K CA 1.432 57.649 56.287 -0.117 0.000 0.956 155 K CB -0.055 32.172 32.500 -0.455 0.000 0.735 155 K HN 0.670 nan 8.250 nan 0.000 0.451 156 C N -0.554 118.799 119.300 0.088 0.000 3.471 156 C HA 0.373 4.834 4.460 0.000 0.000 0.191 156 C C -1.618 173.405 174.990 0.055 0.000 1.480 156 C CA -1.936 57.142 59.018 0.100 0.000 1.281 156 C CB 0.474 28.307 27.740 0.156 0.000 1.898 156 C HN 0.103 nan 8.230 nan 0.000 0.533 157 P HA -0.220 nan 4.420 nan 0.000 0.216 157 P C 1.482 178.804 177.300 0.037 0.000 1.153 157 P CA 1.944 65.074 63.100 0.050 0.000 0.858 157 P CB 0.246 31.974 31.700 0.046 0.000 0.789 158 Q N -0.439 119.375 119.800 0.025 0.000 2.167 158 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 158 Q C 2.415 178.410 176.000 -0.009 0.000 0.970 158 Q CA 0.810 56.622 55.803 0.014 0.000 0.855 158 Q CB -1.269 27.477 28.738 0.012 0.000 0.911 158 Q HN 0.204 nan 8.270 nan 0.000 0.438 159 V N 0.298 120.193 119.914 -0.032 0.000 2.358 159 V HA -0.180 3.940 4.120 0.000 0.000 0.246 159 V C 2.406 178.410 176.094 -0.150 0.000 1.047 159 V CA 1.191 63.437 62.300 -0.089 0.000 1.035 159 V CB -0.467 31.287 31.823 -0.114 0.000 0.658 159 V HN 0.087 nan 8.190 nan 0.000 0.452 160 V N -0.242 119.584 119.914 -0.146 0.000 2.307 160 V HA -0.206 3.915 4.120 0.000 0.000 0.245 160 V C 2.325 178.389 176.094 -0.050 0.000 1.045 160 V CA 1.579 63.739 62.300 -0.233 0.000 1.024 160 V CB -0.480 31.309 31.823 -0.057 0.000 0.651 160 V HN 0.367 nan 8.190 nan 0.000 0.449 161 I N 0.234 120.845 120.570 0.068 0.000 2.208 161 I HA -0.222 3.948 4.170 0.000 0.000 0.245 161 I C 2.731 178.899 176.117 0.086 0.000 1.097 161 I CA 2.062 63.446 61.300 0.140 0.000 1.363 161 I CB -1.328 36.724 38.000 0.087 0.000 1.051 161 I HN 0.397 nan 8.210 nan 0.000 0.413 162 S N 0.676 116.388 115.700 0.020 0.000 2.359 162 S HA -0.244 4.226 4.470 0.000 0.000 0.224 162 S C 2.152 176.742 174.600 -0.018 0.000 1.035 162 S CA 1.335 59.533 58.200 -0.004 0.000 1.018 162 S CB -0.546 62.641 63.200 -0.021 0.000 0.876 162 S HN 0.371 nan 8.310 nan 0.000 0.448 163 F N 1.136 120.950 119.950 -0.227 0.000 2.091 163 F HA -0.150 4.377 4.527 0.000 0.000 0.299 163 F C 1.836 177.517 175.800 -0.199 0.000 1.103 163 F CA 1.899 59.713 58.000 -0.310 0.000 1.228 163 F CB -0.856 37.785 39.000 -0.600 0.000 0.984 163 F HN 0.355 nan 8.300 nan 0.000 0.477 164 Y N 0.027 120.251 120.300 -0.126 0.000 2.163 164 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 164 Y C 2.709 178.498 175.900 -0.185 0.000 1.136 164 Y CA 1.338 59.326 58.100 -0.187 0.000 1.147 164 Y CB -0.736 37.715 38.460 -0.015 0.000 0.987 164 Y HN 0.115 nan 8.280 nan 0.000 0.509 165 E N 0.493 120.729 120.200 0.059 0.000 2.097 165 E HA -0.231 4.119 4.350 0.000 0.000 0.196 165 E C 1.409 177.972 176.600 -0.063 0.000 1.000 165 E CA 1.423 57.816 56.400 -0.012 0.000 0.804 165 E CB 0.047 29.746 29.700 -0.002 0.000 0.740 165 E HN 0.393 nan 8.360 nan 0.000 0.454 166 E N -0.188 119.957 120.200 -0.091 0.000 2.511 166 E HA -0.044 4.306 4.350 0.000 0.000 0.196 166 E C 0.859 177.379 176.600 -0.134 0.000 1.066 166 E CA 0.391 56.730 56.400 -0.102 0.000 0.871 166 E CB 0.165 29.808 29.700 -0.096 0.000 0.863 166 E HN 0.234 nan 8.360 nan 0.000 0.520 167 R N -0.009 120.393 120.500 -0.164 0.000 2.565 167 R HA 0.285 4.625 4.340 0.000 0.000 0.347 167 R C 0.188 176.419 176.300 -0.115 0.000 1.010 167 R CA -0.187 55.813 56.100 -0.166 0.000 1.126 167 R CB 0.646 30.776 30.300 -0.282 0.000 1.331 167 R HN -0.007 nan 8.270 nan 0.000 0.552 168 L N 1.911 123.066 121.223 -0.113 0.000 2.410 168 L HA 0.194 4.534 4.340 0.000 0.000 0.273 168 L C 0.557 177.344 176.870 -0.139 0.000 1.152 168 L CA 0.353 55.108 54.840 -0.142 0.000 0.855 168 L CB 0.779 42.729 42.059 -0.181 0.000 1.129 168 L HN 0.123 nan 8.230 nan 0.000 0.463 169 T N -1.644 112.826 114.554 -0.141 0.000 2.900 169 T HA 0.405 4.755 4.350 0.000 0.000 0.303 169 T C -0.962 173.686 174.700 -0.087 0.000 1.142 169 T CA -0.897 61.161 62.100 -0.069 0.000 1.007 169 T CB 0.905 69.797 68.868 0.040 0.000 1.156 169 T HN 0.356 nan 8.240 nan 0.000 0.490 170 W N 1.572 122.906 121.300 0.055 0.000 2.218 170 W HA 0.547 5.208 4.660 0.000 0.000 0.326 170 W C 0.865 177.454 176.519 0.118 0.000 1.276 170 W CA 0.346 57.733 57.345 0.069 0.000 1.210 170 W CB 0.480 29.961 29.460 0.035 0.000 1.143 170 W HN 0.727 nan 8.180 nan 0.000 0.563 171 H N 0.817 120.051 119.070 0.273 0.000 3.046 171 H HA 0.197 4.753 4.556 0.000 0.000 0.363 171 H C -0.374 175.064 175.328 0.184 0.000 1.203 171 H CA -0.621 55.529 56.048 0.170 0.000 1.169 171 H CB 1.979 31.799 29.762 0.097 0.000 1.851 171 H HN 0.436 nan 8.280 nan 0.000 0.546 172 S N 2.831 118.608 115.700 0.127 0.000 2.584 172 S HA 0.064 4.535 4.470 0.000 0.000 0.270 172 S C -0.279 174.536 174.600 0.358 0.000 1.346 172 S CA -0.505 57.814 58.200 0.199 0.000 1.018 172 S CB 0.716 63.950 63.200 0.057 0.000 0.899 172 S HN 0.488 nan 8.310 nan 0.000 0.542 173 Y N 4.113 124.505 120.300 0.153 0.000 2.383 173 Y HA 0.428 4.979 4.550 0.000 0.000 0.344 173 Y C -1.764 174.192 175.900 0.094 0.000 0.986 173 Y CA -2.515 55.657 58.100 0.120 0.000 1.175 173 Y CB 0.117 38.627 38.460 0.084 0.000 1.152 173 Y HN 0.653 nan 8.280 nan 0.000 0.511 174 P HA 0.045 nan 4.420 nan 0.000 0.269 174 P C -0.084 176.938 177.300 -0.464 0.000 1.211 174 P CA -0.049 62.844 63.100 -0.345 0.000 0.781 174 P CB 0.810 32.344 31.700 -0.278 0.000 0.877 175 S N 0.000 115.575 115.700 -0.208 0.000 2.498 175 S HA 0.000 4.470 4.470 0.000 0.000 0.327 175 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 175 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517