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_D DATA FIRST_RESID 110 DATA SEQUENCE PRGFARGLEP ERIIGATDSS GELMFLMKWK NSDEADLVPA KEANVKCPQV DATA SEQUENCE VISFYEERLT WHSYPS 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 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P C 0.000 177.271 177.300 -0.048 0.000 1.155 110 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 110 P CB 0.000 31.672 31.700 -0.046 0.000 0.726 111 R N -0.321 120.157 120.500 -0.035 0.000 2.906 111 R HA 0.829 5.169 4.340 0.000 0.000 0.258 111 R C 0.320 176.608 176.300 -0.019 0.000 1.156 111 R CA -0.368 55.711 56.100 -0.034 0.000 0.996 111 R CB 0.404 30.715 30.300 0.017 0.000 1.259 111 R HN 0.878 nan 8.270 nan 0.000 0.462 112 G N 0.183 109.008 108.800 0.043 0.000 2.564 112 G HA2 -0.361 3.599 3.960 0.000 0.000 0.273 112 G HA3 -0.361 3.599 3.960 0.000 0.000 0.273 112 G C 0.188 175.004 174.900 -0.139 0.000 1.242 112 G CA 0.477 45.672 45.100 0.158 0.000 0.951 112 G HN 0.537 nan 8.290 nan 0.000 0.564 113 F N 1.693 121.685 119.950 0.071 0.000 2.408 113 F HA 0.138 4.665 4.527 0.001 0.000 0.300 113 F C 2.984 178.669 175.800 -0.191 0.000 1.090 113 F CA 1.824 59.772 58.000 -0.087 0.000 1.427 113 F CB -0.401 38.655 39.000 0.094 0.000 1.070 113 F HN 0.609 nan 8.300 nan 0.000 0.549 114 A N 0.141 122.964 122.820 0.005 0.000 2.070 114 A HA -0.156 4.164 4.320 0.000 0.000 0.220 114 A C 2.265 179.762 177.584 -0.144 0.000 1.159 114 A CA 0.993 53.006 52.037 -0.041 0.000 0.656 114 A CB -0.549 18.441 19.000 -0.016 0.000 0.800 114 A HN 0.312 nan 8.150 nan 0.000 0.453 115 R N -1.167 119.156 120.500 -0.295 0.000 2.241 115 R HA 0.008 4.349 4.340 0.000 0.000 0.224 115 R C 1.282 177.391 176.300 -0.318 0.000 1.101 115 R CA 0.584 56.471 56.100 -0.355 0.000 0.995 115 R CB -0.371 29.573 30.300 -0.594 0.000 0.870 115 R HN 0.724 nan 8.270 nan 0.000 0.463 116 G N 1.186 109.806 108.800 -0.300 0.000 2.225 116 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 116 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 116 G C -0.174 174.601 174.900 -0.208 0.000 1.060 116 G CA -0.023 44.968 45.100 -0.183 0.000 0.833 116 G HN 0.156 nan 8.290 nan 0.000 0.498 117 L N -0.890 120.107 121.223 -0.377 0.000 2.319 117 L HA 0.580 4.921 4.340 0.000 0.000 0.267 117 L C 0.543 177.426 176.870 0.021 0.000 1.011 117 L CA -1.127 53.574 54.840 -0.232 0.000 0.818 117 L CB 1.572 43.409 42.059 -0.370 0.000 1.316 117 L HN 0.134 nan 8.230 nan 0.000 0.432 118 E N 3.153 123.454 120.200 0.168 0.000 2.289 118 E HA 0.191 4.541 4.350 0.000 0.000 0.278 118 E C -2.284 174.542 176.600 0.377 0.000 1.032 118 E CA -1.721 54.829 56.400 0.250 0.000 0.854 118 E CB 0.802 30.585 29.700 0.140 0.000 1.046 118 E HN 0.243 nan 8.360 nan 0.000 0.409 119 P HA -0.048 nan 4.420 nan 0.000 0.271 119 P C -0.156 177.103 177.300 -0.068 0.000 1.216 119 P CA 0.457 63.531 63.100 -0.043 0.000 0.771 119 P CB 1.340 32.968 31.700 -0.121 0.000 0.864 120 E N 3.611 123.707 120.200 -0.174 0.000 2.152 120 E HA 0.038 4.389 4.350 0.000 0.000 0.195 120 E C 0.261 176.767 176.600 -0.156 0.000 0.934 120 E CA 0.225 56.557 56.400 -0.114 0.000 0.869 120 E CB 0.496 30.145 29.700 -0.085 0.000 0.842 120 E HN 0.495 nan 8.360 nan 0.000 0.472 121 R N -0.224 120.130 120.500 -0.243 0.000 2.728 121 R HA 0.344 4.685 4.340 0.000 0.000 0.259 121 R C -1.345 174.752 176.300 -0.338 0.000 1.057 121 R CA -0.694 55.265 56.100 -0.235 0.000 0.908 121 R CB 0.191 30.408 30.300 -0.140 0.000 1.259 121 R HN -0.070 nan 8.270 nan 0.000 0.472 122 I N 3.578 123.908 120.570 -0.399 0.000 2.371 122 I HA 0.196 4.366 4.170 0.000 0.000 0.290 122 I C 1.593 177.494 176.117 -0.360 0.000 1.028 122 I CA -0.563 60.376 61.300 -0.602 0.000 1.345 122 I CB 1.367 38.609 38.000 -1.263 0.000 1.407 122 I HN 0.687 nan 8.210 nan 0.000 0.501 123 I N 2.042 122.446 120.570 -0.275 0.000 3.941 123 I HA 0.512 4.682 4.170 0.000 0.000 0.321 123 I C 0.716 176.839 176.117 0.009 0.000 1.284 123 I CA -0.005 61.245 61.300 -0.083 0.000 1.226 123 I CB 0.351 38.301 38.000 -0.083 0.000 1.045 123 I HN 0.573 nan 8.210 nan 0.000 0.420 124 G N 0.914 109.663 108.800 -0.086 0.000 2.576 124 G HA2 0.725 4.686 3.960 0.000 0.000 0.290 124 G HA3 0.725 4.686 3.960 0.000 0.000 0.290 124 G C -2.080 172.839 174.900 0.031 0.000 1.442 124 G CA -0.148 44.991 45.100 0.065 0.000 0.792 124 G HN 0.381 nan 8.290 nan 0.000 0.491 125 A N -0.617 122.330 122.820 0.211 0.000 2.539 125 A HA 0.968 5.288 4.320 0.000 0.000 0.296 125 A C -0.551 177.122 177.584 0.149 0.000 1.073 125 A CA -0.147 52.037 52.037 0.245 0.000 0.700 125 A CB 2.171 21.482 19.000 0.518 0.000 1.296 125 A HN 1.796 nan 8.150 nan 0.000 0.405 126 T N -0.165 114.430 114.554 0.067 0.000 2.942 126 T HA 0.496 4.846 4.350 0.000 0.000 0.327 126 T C -1.402 173.296 174.700 -0.002 0.000 1.360 126 T CA 0.142 62.265 62.100 0.039 0.000 1.055 126 T CB 1.461 70.345 68.868 0.027 0.000 1.261 126 T HN 0.824 nan 8.240 nan 0.000 0.485 127 D N 1.521 121.924 120.400 0.005 0.000 2.479 127 D HA 0.099 4.739 4.640 0.000 0.000 0.218 127 D C 1.599 177.894 176.300 -0.007 0.000 1.177 127 D CA 0.340 54.334 54.000 -0.011 0.000 0.830 127 D CB -0.062 40.737 40.800 -0.002 0.000 1.014 127 D HN 0.436 nan 8.370 nan 0.000 0.503 128 S N 0.592 116.291 115.700 -0.002 0.000 2.419 128 S HA -0.231 4.239 4.470 0.000 0.000 0.235 128 S C 1.920 176.518 174.600 -0.004 0.000 1.019 128 S CA 1.321 59.521 58.200 -0.000 0.000 0.982 128 S CB -0.708 62.495 63.200 0.004 0.000 0.789 128 S HN 0.324 nan 8.310 nan 0.000 0.490 129 S N 0.266 115.960 115.700 -0.010 0.000 2.527 129 S HA 0.447 4.918 4.470 0.000 0.000 0.222 129 S C 1.646 176.239 174.600 -0.012 0.000 0.985 129 S CA 0.636 58.830 58.200 -0.010 0.000 0.921 129 S CB -0.363 62.829 63.200 -0.013 0.000 0.772 129 S HN 1.401 nan 8.310 nan 0.000 0.529 130 G N 1.014 109.806 108.800 -0.014 0.000 2.253 130 G HA2 -0.177 3.783 3.960 0.000 0.000 0.209 130 G HA3 -0.177 3.783 3.960 0.000 0.000 0.209 130 G C -0.209 174.679 174.900 -0.021 0.000 0.997 130 G CA -0.007 45.084 45.100 -0.014 0.000 0.640 130 G HN 0.864 nan 8.290 nan 0.000 0.496 131 E N 0.039 120.221 120.200 -0.031 0.000 2.369 131 E HA 0.728 5.078 4.350 0.000 0.000 0.270 131 E C -0.731 175.824 176.600 -0.074 0.000 0.909 131 E CA -1.331 55.041 56.400 -0.046 0.000 0.775 131 E CB 2.198 31.872 29.700 -0.044 0.000 1.270 131 E HN 0.359 nan 8.360 nan 0.000 0.445 132 L N 2.358 123.516 121.223 -0.107 0.000 2.418 132 L HA 0.256 4.597 4.340 0.000 0.000 0.274 132 L C -0.940 175.744 176.870 -0.309 0.000 1.135 132 L CA 0.481 55.209 54.840 -0.186 0.000 0.870 132 L CB 0.376 42.316 42.059 -0.199 0.000 1.154 132 L HN 0.606 nan 8.230 nan 0.000 0.462 133 M N 5.900 125.323 119.600 -0.294 0.000 2.535 133 M HA 0.407 4.887 4.480 0.000 0.000 0.314 133 M C -0.999 175.128 176.300 -0.290 0.000 1.153 133 M CA -0.179 54.954 55.300 -0.278 0.000 0.924 133 M CB 1.775 34.312 32.600 -0.104 0.000 1.710 133 M HN 0.360 nan 8.290 nan 0.000 0.451 134 F N 2.200 122.088 119.950 -0.104 0.000 2.469 134 F HA 0.457 4.984 4.527 0.000 0.000 0.332 134 F C 0.006 175.666 175.800 -0.234 0.000 1.103 134 F CA -1.206 56.650 58.000 -0.240 0.000 0.979 134 F CB 1.691 40.489 39.000 -0.336 0.000 1.137 134 F HN 0.329 nan 8.300 nan 0.000 0.463 135 L N 5.390 126.579 121.223 -0.057 0.000 2.312 135 L HA 0.320 4.660 4.340 0.000 0.000 0.287 135 L C -0.498 176.215 176.870 -0.262 0.000 1.091 135 L CA -0.070 54.699 54.840 -0.118 0.000 0.846 135 L CB -0.027 41.980 42.059 -0.086 0.000 1.219 135 L HN 0.509 nan 8.230 nan 0.000 0.439 136 M N 4.888 124.274 119.600 -0.356 0.000 2.188 136 M HA 0.282 4.762 4.480 0.000 0.000 0.357 136 M C -0.186 175.645 176.300 -0.782 0.000 1.204 136 M CA -0.283 54.603 55.300 -0.690 0.000 1.095 136 M CB 1.257 33.200 32.600 -1.095 0.000 1.604 136 M HN 0.428 nan 8.290 nan 0.000 0.464 137 K N 4.355 124.352 120.400 -0.672 0.000 2.263 137 K HA 0.279 4.599 4.320 0.000 0.000 0.272 137 K C -1.573 174.722 176.600 -0.508 0.000 1.033 137 K CA -0.099 55.919 56.287 -0.448 0.000 0.884 137 K CB 0.531 32.884 32.500 -0.246 0.000 1.107 137 K HN 0.552 nan 8.250 nan 0.000 0.460 138 W N 3.523 124.757 121.300 -0.110 0.000 2.375 138 W HA 0.358 5.018 4.660 0.000 0.000 0.336 138 W C 0.606 177.082 176.519 -0.071 0.000 1.160 138 W CA -0.745 56.536 57.345 -0.106 0.000 1.266 138 W CB 0.594 29.984 29.460 -0.115 0.000 1.195 138 W HN 0.262 nan 8.180 nan 0.000 0.599 139 K N 3.214 123.726 120.400 0.187 0.000 2.451 139 K HA -0.045 4.276 4.320 0.000 0.000 0.280 139 K C 0.036 176.690 176.600 0.089 0.000 1.020 139 K CA 0.203 56.548 56.287 0.096 0.000 1.008 139 K CB 0.056 32.603 32.500 0.077 0.000 0.917 139 K HN 0.509 nan 8.250 nan 0.000 0.478 140 N N 1.231 119.964 118.700 0.055 0.000 2.726 140 N HA -0.180 4.560 4.740 0.000 0.000 0.253 140 N C -1.248 174.288 175.510 0.045 0.000 1.059 140 N CA 1.008 54.081 53.050 0.039 0.000 0.701 140 N CB -0.935 37.568 38.487 0.027 0.000 0.899 140 N HN 0.566 nan 8.380 nan 0.000 0.548 141 S N -0.853 114.882 115.700 0.058 0.000 2.583 141 S HA 0.289 4.759 4.470 0.000 0.000 0.294 141 S C -0.450 174.187 174.600 0.062 0.000 1.121 141 S CA -0.647 57.590 58.200 0.063 0.000 0.910 141 S CB 0.922 64.180 63.200 0.097 0.000 1.102 141 S HN 0.109 nan 8.310 nan 0.000 0.451 142 D N 1.664 122.089 120.400 0.041 0.000 2.340 142 D HA 0.162 4.802 4.640 0.000 0.000 0.220 142 D C -0.007 176.316 176.300 0.039 0.000 1.039 142 D CA 0.410 54.429 54.000 0.030 0.000 0.866 142 D CB 0.337 41.148 40.800 0.017 0.000 0.913 142 D HN 0.323 nan 8.370 nan 0.000 0.523 143 E N 0.896 121.134 120.200 0.064 0.000 2.109 143 E HA 0.544 4.894 4.350 0.000 0.000 0.278 143 E C -0.611 176.076 176.600 0.144 0.000 0.954 143 E CA -0.444 56.002 56.400 0.076 0.000 0.779 143 E CB 1.459 31.193 29.700 0.058 0.000 1.093 143 E HN 0.069 nan 8.360 nan 0.000 0.401 144 A N 3.719 126.590 122.820 0.086 0.000 2.312 144 A HA 0.620 4.940 4.320 0.000 0.000 0.328 144 A C -0.499 177.136 177.584 0.085 0.000 1.158 144 A CA -0.680 51.392 52.037 0.059 0.000 0.821 144 A CB 0.632 19.598 19.000 -0.057 0.000 1.170 144 A HN 0.607 nan 8.150 nan 0.000 0.490 145 D N 0.092 120.568 120.400 0.127 0.000 2.552 145 D HA 0.516 5.156 4.640 0.000 0.000 0.239 145 D C -0.891 175.448 176.300 0.065 0.000 1.139 145 D CA -0.613 53.458 54.000 0.119 0.000 0.914 145 D CB 0.628 41.539 40.800 0.186 0.000 1.461 145 D HN 0.359 nan 8.370 nan 0.000 0.462 146 L N 0.415 121.671 121.223 0.055 0.000 2.349 146 L HA 0.568 4.908 4.340 0.000 0.000 0.275 146 L C -0.069 176.849 176.870 0.081 0.000 1.115 146 L CA -0.855 54.008 54.840 0.038 0.000 0.820 146 L CB 1.068 43.140 42.059 0.022 0.000 1.135 146 L HN 0.484 nan 8.230 nan 0.000 0.445 147 V N 1.369 121.336 119.914 0.088 0.000 2.876 147 V HA 0.617 4.737 4.120 0.000 0.000 0.312 147 V C -2.717 173.443 176.094 0.110 0.000 1.085 147 V CA -2.764 59.642 62.300 0.177 0.000 0.945 147 V CB 1.777 33.784 31.823 0.306 0.000 1.017 147 V HN 0.471 nan 8.190 nan 0.000 0.428 148 P HA 0.285 nan 4.420 nan 0.000 0.268 148 P C 0.728 178.005 177.300 -0.037 0.000 1.204 148 P CA 0.492 63.589 63.100 -0.006 0.000 0.768 148 P CB 1.257 32.970 31.700 0.022 0.000 0.842 149 A N 4.602 127.260 122.820 -0.270 0.000 1.933 149 A HA -0.220 4.101 4.320 0.000 0.000 0.218 149 A C 2.060 179.642 177.584 -0.003 0.000 1.175 149 A CA 1.558 53.388 52.037 -0.345 0.000 0.628 149 A CB -1.007 17.583 19.000 -0.684 0.000 0.814 149 A HN 0.547 nan 8.150 nan 0.000 0.444 150 K N -0.240 120.143 120.400 -0.029 0.000 2.103 150 K HA -0.238 4.082 4.320 0.000 0.000 0.207 150 K C 2.050 178.657 176.600 0.012 0.000 1.048 150 K CA 1.878 58.169 56.287 0.005 0.000 0.930 150 K CB -0.124 32.369 32.500 -0.011 0.000 0.716 150 K HN 0.694 nan 8.250 nan 0.000 0.444 151 E N -0.472 119.734 120.200 0.011 0.000 2.060 151 E HA -0.097 4.254 4.350 0.000 0.000 0.189 151 E C 1.803 178.355 176.600 -0.079 0.000 0.974 151 E CA 0.762 57.126 56.400 -0.061 0.000 0.808 151 E CB -0.111 29.558 29.700 -0.052 0.000 0.768 151 E HN 0.373 nan 8.360 nan 0.000 0.453 152 A N 1.317 124.228 122.820 0.152 0.000 1.972 152 A HA -0.211 4.109 4.320 0.000 0.000 0.219 152 A C 1.886 179.569 177.584 0.164 0.000 1.169 152 A CA 1.556 53.761 52.037 0.280 0.000 0.635 152 A CB -0.710 18.585 19.000 0.491 0.000 0.810 152 A HN 0.276 nan 8.150 nan 0.000 0.446 153 N N 0.170 118.973 118.700 0.172 0.000 2.094 153 N HA -0.176 4.564 4.740 0.000 0.000 0.191 153 N C 1.765 177.316 175.510 0.068 0.000 1.023 153 N CA 2.193 55.328 53.050 0.141 0.000 0.857 153 N CB -0.529 38.043 38.487 0.140 0.000 1.013 153 N HN 0.583 nan 8.380 nan 0.000 0.426 154 V N -2.254 117.671 119.914 0.017 0.000 2.685 154 V HA 0.151 4.271 4.120 0.000 0.000 0.244 154 V C 1.798 177.870 176.094 -0.036 0.000 1.054 154 V CA 0.810 63.104 62.300 -0.011 0.000 1.076 154 V CB -0.326 31.478 31.823 -0.031 0.000 0.725 154 V HN 0.034 nan 8.190 nan 0.000 0.467 155 K N 1.011 121.352 120.400 -0.098 0.000 2.155 155 K HA 0.075 4.395 4.320 0.000 0.000 0.203 155 K C 0.925 177.550 176.600 0.042 0.000 1.052 155 K CA 1.505 57.726 56.287 -0.110 0.000 0.948 155 K CB -0.068 32.165 32.500 -0.444 0.000 0.728 155 K HN 0.785 nan 8.250 nan 0.000 0.448 156 C N -0.965 118.384 119.300 0.083 0.000 3.421 156 C HA 0.348 4.808 4.460 0.000 0.000 0.194 156 C C -1.664 173.355 174.990 0.048 0.000 1.418 156 C CA -1.779 57.296 59.018 0.094 0.000 1.226 156 C CB 0.457 28.287 27.740 0.151 0.000 1.875 156 C HN 0.093 nan 8.230 nan 0.000 0.561 157 P HA -0.216 nan 4.420 nan 0.000 0.216 157 P C 1.477 178.791 177.300 0.023 0.000 1.150 157 P CA 1.908 65.033 63.100 0.042 0.000 0.843 157 P CB 0.254 31.981 31.700 0.045 0.000 0.787 158 Q N -0.426 119.383 119.800 0.016 0.000 2.172 158 Q HA -0.033 4.308 4.340 0.000 0.000 0.200 158 Q C 2.392 178.376 176.000 -0.026 0.000 0.964 158 Q CA 0.805 56.611 55.803 0.005 0.000 0.855 158 Q CB -1.222 27.521 28.738 0.009 0.000 0.918 158 Q HN 0.208 nan 8.270 nan 0.000 0.444 159 V N 0.248 120.133 119.914 -0.048 0.000 2.427 159 V HA -0.173 3.948 4.120 0.000 0.000 0.248 159 V C 2.382 178.364 176.094 -0.186 0.000 1.051 159 V CA 1.145 63.380 62.300 -0.109 0.000 1.048 159 V CB -0.438 31.308 31.823 -0.129 0.000 0.666 159 V HN 0.085 nan 8.190 nan 0.000 0.456 160 V N -0.179 119.617 119.914 -0.196 0.000 2.307 160 V HA -0.214 3.907 4.120 0.000 0.000 0.245 160 V C 2.178 178.143 176.094 -0.215 0.000 1.045 160 V CA 1.979 64.074 62.300 -0.342 0.000 1.024 160 V CB -0.435 31.284 31.823 -0.174 0.000 0.651 160 V HN 0.422 nan 8.190 nan 0.000 0.449 161 I N 0.030 120.582 120.570 -0.030 0.000 2.226 161 I HA -0.227 3.943 4.170 0.000 0.000 0.245 161 I C 2.605 178.736 176.117 0.024 0.000 1.100 161 I CA 1.554 62.893 61.300 0.066 0.000 1.374 161 I CB -0.412 37.628 38.000 0.067 0.000 1.057 161 I HN 0.261 nan 8.210 nan 0.000 0.413 162 S N 0.759 116.448 115.700 -0.018 0.000 2.370 162 S HA -0.216 4.254 4.470 0.000 0.000 0.226 162 S C 1.857 176.437 174.600 -0.034 0.000 1.033 162 S CA 1.505 59.691 58.200 -0.023 0.000 1.011 162 S CB -0.490 62.691 63.200 -0.031 0.000 0.852 162 S HN 0.426 nan 8.310 nan 0.000 0.457 163 F N 1.524 121.323 119.950 -0.252 0.000 2.069 163 F HA -0.196 4.331 4.527 0.000 0.000 0.298 163 F C 1.959 177.647 175.800 -0.186 0.000 1.113 163 F CA 1.420 59.232 58.000 -0.314 0.000 1.214 163 F CB -0.863 37.781 39.000 -0.594 0.000 0.978 163 F HN 0.261 nan 8.300 nan 0.000 0.474 164 Y N 0.113 120.264 120.300 -0.249 0.000 2.145 164 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 164 Y C 2.739 178.477 175.900 -0.271 0.000 1.145 164 Y CA 1.267 59.179 58.100 -0.312 0.000 1.148 164 Y CB -0.613 37.790 38.460 -0.096 0.000 0.981 164 Y HN 0.170 nan 8.280 nan 0.000 0.507 165 E N 0.663 120.862 120.200 -0.001 0.000 2.118 165 E HA -0.238 4.112 4.350 0.000 0.000 0.195 165 E C 1.713 178.247 176.600 -0.110 0.000 0.992 165 E CA 1.375 57.743 56.400 -0.053 0.000 0.804 165 E CB -0.018 29.674 29.700 -0.013 0.000 0.741 165 E HN 0.566 nan 8.360 nan 0.000 0.458 166 E N -0.364 119.758 120.200 -0.129 0.000 2.268 166 E HA -0.132 4.218 4.350 0.000 0.000 0.195 166 E C 1.677 178.169 176.600 -0.179 0.000 0.995 166 E CA 0.608 56.928 56.400 -0.133 0.000 0.836 166 E CB 0.101 29.729 29.700 -0.120 0.000 0.763 166 E HN 0.146 nan 8.360 nan 0.000 0.491 167 R N 0.355 120.703 120.500 -0.254 0.000 2.397 167 R HA 0.124 4.464 4.340 0.000 0.000 0.241 167 R C 0.003 176.146 176.300 -0.262 0.000 0.914 167 R CA -0.409 55.533 56.100 -0.263 0.000 1.071 167 R CB 0.298 30.377 30.300 -0.369 0.000 1.116 167 R HN -0.012 nan 8.270 nan 0.000 0.524 168 L N 2.065 123.110 121.223 -0.296 0.000 2.628 168 L HA -0.010 4.330 4.340 0.000 0.000 0.274 168 L C -0.636 175.911 176.870 -0.539 0.000 1.209 168 L CA 1.368 55.944 54.840 -0.439 0.000 0.930 168 L CB 0.448 42.196 42.059 -0.518 0.000 1.183 168 L HN -0.013 nan 8.230 nan 0.000 0.492 169 T N 5.295 119.555 114.554 -0.490 0.000 2.792 169 T HA 0.368 4.718 4.350 0.000 0.000 0.280 169 T C -0.717 173.801 174.700 -0.304 0.000 0.990 169 T CA -0.183 61.703 62.100 -0.356 0.000 0.960 169 T CB 0.314 69.087 68.868 -0.158 0.000 0.939 169 T HN 0.539 nan 8.240 nan 0.000 0.439 170 W N 2.145 123.446 121.300 0.002 0.000 2.313 170 W HA 0.482 5.142 4.660 0.000 0.000 0.328 170 W C 0.677 177.218 176.519 0.036 0.000 1.197 170 W CA -0.668 56.687 57.345 0.018 0.000 1.235 170 W CB 0.633 30.096 29.460 0.006 0.000 1.158 170 W HN 0.517 nan 8.180 nan 0.000 0.578 171 H N 1.471 120.680 119.070 0.232 0.000 3.181 171 H HA 0.204 4.760 4.556 0.001 0.000 0.331 171 H C -0.342 175.011 175.328 0.041 0.000 0.988 171 H CA -0.654 55.444 56.048 0.084 0.000 1.449 171 H CB 1.269 31.032 29.762 0.002 0.000 1.749 171 H HN 0.465 nan 8.280 nan 0.000 0.501 172 S N 3.647 119.438 115.700 0.152 0.000 2.624 172 S HA 0.287 4.757 4.470 0.000 0.000 0.263 172 S C -0.179 174.555 174.600 0.224 0.000 1.287 172 S CA -0.522 57.785 58.200 0.178 0.000 0.990 172 S CB 0.899 64.153 63.200 0.092 0.000 0.950 172 S HN 0.408 nan 8.310 nan 0.000 0.561 173 Y N 2.203 122.574 120.300 0.118 0.000 2.309 173 Y HA 0.312 4.862 4.550 0.000 0.000 0.327 173 Y C -0.396 175.548 175.900 0.075 0.000 1.172 173 Y CA -1.559 56.598 58.100 0.095 0.000 1.280 173 Y CB 0.121 38.611 38.460 0.050 0.000 1.234 173 Y HN 0.626 nan 8.280 nan 0.000 0.512 174 P HA -0.027 nan 4.420 nan 0.000 0.202 174 P C -0.535 176.832 177.300 0.111 0.000 1.189 174 P CA 1.272 64.451 63.100 0.132 0.000 0.921 174 P CB 0.320 32.084 31.700 0.107 0.000 0.756 175 S N 0.000 115.761 115.700 0.101 0.000 2.498 175 S HA 0.000 4.470 4.470 0.000 0.000 0.327 175 S CA 0.000 58.239 58.200 0.065 0.000 1.107 175 S CB 0.000 63.226 63.200 0.043 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517