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 2fqm_1_A DATA FIRST_RESID 107 DATA SEQUENCE DWKQPELESD EHGKTLRLTL PEGLSGEQKS QWMLTIKAVV QSAKHWNLAE DATA SEQUENCE CTFEASGEGV IIKKR 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 107 D HA 0.000 nan 4.640 nan 0.000 0.175 107 D C 0.000 176.370 176.300 0.116 0.000 2.045 107 D CA 0.000 54.045 54.000 0.074 0.000 0.868 107 D CB 0.000 40.849 40.800 0.081 0.000 0.688 108 W N 4.369 125.653 121.300 -0.026 0.000 2.335 108 W HA 0.482 5.142 4.660 0.000 0.000 0.307 108 W C -0.333 176.170 176.519 -0.026 0.000 1.117 108 W CA -0.459 56.865 57.345 -0.036 0.000 1.228 108 W CB 0.563 29.999 29.460 -0.040 0.000 1.240 108 W HN -0.313 nan 8.180 nan 0.000 0.468 109 K N 5.970 125.952 120.400 -0.696 0.000 2.322 109 K HA 0.023 4.343 4.320 0.000 0.000 0.283 109 K C 0.550 176.407 176.600 -1.239 0.000 1.042 109 K CA -0.330 55.535 56.287 -0.703 0.000 0.958 109 K CB 0.954 33.199 32.500 -0.425 0.000 0.984 109 K HN 0.609 nan 8.250 nan 0.000 0.473 110 Q N 3.008 122.309 119.800 -0.831 0.000 2.382 110 Q HA 0.263 4.603 4.340 0.000 0.000 0.229 110 Q C -2.392 173.352 176.000 -0.428 0.000 1.006 110 Q CA -1.916 53.431 55.803 -0.760 0.000 0.916 110 Q CB -0.045 28.528 28.738 -0.275 0.000 1.235 110 Q HN 0.182 nan 8.270 nan 0.000 0.512 111 P HA -0.083 nan 4.420 nan 0.000 0.262 111 P C -1.384 175.862 177.300 -0.089 0.000 1.182 111 P CA 0.674 63.721 63.100 -0.089 0.000 0.761 111 P CB 0.321 32.027 31.700 0.011 0.000 0.795 112 E N 2.070 122.225 120.200 -0.075 0.000 2.367 112 E HA 0.582 4.932 4.350 0.000 0.000 0.273 112 E C -1.183 175.395 176.600 -0.037 0.000 0.903 112 E CA -1.062 55.302 56.400 -0.061 0.000 0.764 112 E CB 0.926 30.578 29.700 -0.080 0.000 1.252 112 E HN -0.004 nan 8.360 nan 0.000 0.446 113 L N 1.200 122.405 121.223 -0.029 0.000 2.375 113 L HA 0.468 4.808 4.340 0.000 0.000 0.268 113 L C -0.019 176.839 176.870 -0.021 0.000 1.058 113 L CA -0.256 54.572 54.840 -0.020 0.000 0.803 113 L CB 0.532 42.582 42.059 -0.016 0.000 1.212 113 L HN 0.643 nan 8.230 nan 0.000 0.451 114 E N 0.017 120.208 120.200 -0.016 0.000 2.308 114 E HA 0.639 4.989 4.350 0.000 0.000 0.275 114 E C -1.267 175.325 176.600 -0.012 0.000 0.890 114 E CA -0.519 55.872 56.400 -0.016 0.000 0.754 114 E CB 2.418 32.110 29.700 -0.013 0.000 1.207 114 E HN 0.616 nan 8.360 nan 0.000 0.426 115 S N 1.727 117.416 115.700 -0.017 0.000 2.685 115 S HA 0.823 5.293 4.470 0.000 0.000 0.282 115 S C -1.323 173.256 174.600 -0.036 0.000 1.159 115 S CA -0.611 57.577 58.200 -0.020 0.000 0.833 115 S CB 2.540 65.728 63.200 -0.020 0.000 1.151 115 S HN 0.653 nan 8.310 nan 0.000 0.485 116 D N -1.146 119.220 120.400 -0.056 0.000 3.038 116 D HA 0.179 4.819 4.640 0.000 0.000 0.351 116 D C -1.335 174.865 176.300 -0.167 0.000 1.442 116 D CA -0.652 53.287 54.000 -0.100 0.000 0.802 116 D CB -0.342 40.398 40.800 -0.101 0.000 1.406 116 D HN 0.623 nan 8.370 nan 0.000 0.488 117 E N -0.345 119.686 120.200 -0.282 0.000 2.437 117 E HA 0.136 4.486 4.350 0.000 0.000 0.263 117 E C -0.245 175.971 176.600 -0.640 0.000 1.030 117 E CA 0.797 56.961 56.400 -0.393 0.000 0.934 117 E CB -0.068 29.368 29.700 -0.440 0.000 0.943 117 E HN 0.705 nan 8.360 nan 0.000 0.444 118 H N -0.699 118.369 119.070 -0.005 0.000 2.594 118 H HA -0.196 4.360 4.556 -0.000 0.000 0.316 118 H C -0.368 174.957 175.328 -0.005 0.000 1.107 118 H CA 0.796 56.841 56.048 -0.005 0.000 1.133 118 H CB -1.914 27.845 29.762 -0.004 0.000 1.459 118 H HN 0.650 nan 8.280 nan 0.000 0.411 119 G N -1.208 107.655 108.800 0.106 0.000 2.498 119 G HA2 0.448 4.408 3.960 0.000 0.000 0.301 119 G HA3 0.448 4.408 3.960 0.000 0.000 0.301 119 G C -1.807 173.114 174.900 0.035 0.000 1.577 119 G CA -0.731 44.428 45.100 0.099 0.000 0.868 119 G HN 0.427 nan 8.290 nan 0.000 0.599 120 K N 0.631 121.048 120.400 0.029 0.000 2.507 120 K HA 0.772 5.092 4.320 0.000 0.000 0.251 120 K C -0.692 175.915 176.600 0.012 0.000 0.943 120 K CA -0.405 55.889 56.287 0.012 0.000 0.794 120 K CB 2.078 34.582 32.500 0.006 0.000 1.188 120 K HN 0.529 nan 8.250 nan 0.000 0.428 121 T N 3.544 118.102 114.554 0.007 0.000 2.887 121 T HA 0.426 4.776 4.350 0.000 0.000 0.288 121 T C -1.411 173.290 174.700 0.001 0.000 1.021 121 T CA -0.733 61.371 62.100 0.007 0.000 1.000 121 T CB 0.893 69.767 68.868 0.010 0.000 1.034 121 T HN 0.431 nan 8.240 nan 0.000 0.467 122 L N 3.479 124.704 121.223 0.004 0.000 2.316 122 L HA 0.537 4.877 4.340 0.000 0.000 0.280 122 L C -0.473 176.404 176.870 0.012 0.000 1.006 122 L CA -0.664 54.177 54.840 0.003 0.000 0.836 122 L CB 0.782 42.842 42.059 0.002 0.000 1.221 122 L HN 0.562 nan 8.230 nan 0.000 0.418 123 R N 5.806 126.309 120.500 0.005 0.000 2.312 123 R HA 0.612 4.952 4.340 0.000 0.000 0.311 123 R C -1.122 175.193 176.300 0.024 0.000 1.004 123 R CA -0.577 55.531 56.100 0.014 0.000 0.902 123 R CB 1.507 31.800 30.300 -0.012 0.000 1.073 123 R HN 0.546 nan 8.270 nan 0.000 0.457 124 L N 2.324 123.601 121.223 0.091 0.000 2.333 124 L HA 0.424 4.764 4.340 0.000 0.000 0.280 124 L C -0.178 176.799 176.870 0.179 0.000 1.004 124 L CA -0.789 54.153 54.840 0.170 0.000 0.820 124 L CB 2.151 44.403 42.059 0.323 0.000 1.247 124 L HN 0.550 nan 8.230 nan 0.000 0.416 125 T N 3.316 117.902 114.554 0.052 0.000 2.837 125 T HA 0.425 4.775 4.350 0.000 0.000 0.285 125 T C 0.031 174.726 174.700 -0.008 0.000 0.984 125 T CA -0.456 61.628 62.100 -0.027 0.000 1.049 125 T CB 1.662 70.379 68.868 -0.252 0.000 0.947 125 T HN 0.309 nan 8.240 nan 0.000 0.472 126 L N 4.587 125.630 121.223 -0.300 0.000 2.456 126 L HA 0.239 4.579 4.340 0.000 0.000 0.272 126 L C -1.976 174.721 176.870 -0.288 0.000 1.189 126 L CA -1.559 52.817 54.840 -0.773 0.000 0.846 126 L CB 0.515 42.182 42.059 -0.652 0.000 1.111 126 L HN 0.412 nan 8.230 nan 0.000 0.475 127 P HA 0.003 nan 4.420 nan 0.000 0.266 127 P C -1.063 176.047 177.300 -0.318 0.000 1.195 127 P CA -0.073 62.739 63.100 -0.481 0.000 0.768 127 P CB 0.575 32.013 31.700 -0.437 0.000 0.838 128 E N 1.936 121.965 120.200 -0.286 0.000 2.349 128 E HA 0.441 4.791 4.350 0.000 0.000 0.265 128 E C 0.774 177.300 176.600 -0.123 0.000 1.064 128 E CA 0.371 56.691 56.400 -0.134 0.000 0.886 128 E CB -0.087 29.579 29.700 -0.056 0.000 1.036 128 E HN 0.625 nan 8.360 nan 0.000 0.413 129 G N 2.584 111.338 108.800 -0.077 0.000 2.256 129 G HA2 -0.214 3.746 3.960 0.000 0.000 0.272 129 G HA3 -0.214 3.746 3.960 0.000 0.000 0.272 129 G C -0.720 174.144 174.900 -0.060 0.000 1.076 129 G CA 0.222 45.286 45.100 -0.060 0.000 0.882 129 G HN 0.294 nan 8.290 nan 0.000 0.497 130 L N 1.303 122.488 121.223 -0.063 0.000 2.322 130 L HA 0.723 5.063 4.340 0.000 0.000 0.279 130 L C 1.195 178.051 176.870 -0.023 0.000 1.036 130 L CA -0.315 54.495 54.840 -0.049 0.000 0.807 130 L CB 1.686 43.702 42.059 -0.072 0.000 1.226 130 L HN 0.552 nan 8.230 nan 0.000 0.433 131 S N 1.086 116.781 115.700 -0.009 0.000 2.593 131 S HA 0.301 4.771 4.470 0.000 0.000 0.269 131 S C 1.350 175.958 174.600 0.014 0.000 1.334 131 S CA -0.145 58.056 58.200 0.002 0.000 1.015 131 S CB 1.015 64.218 63.200 0.005 0.000 0.912 131 S HN 0.833 nan 8.310 nan 0.000 0.541 132 G N 0.610 109.420 108.800 0.016 0.000 2.475 132 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 132 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 132 G C 1.194 176.118 174.900 0.039 0.000 1.125 132 G CA 1.201 46.317 45.100 0.027 0.000 0.755 132 G HN 0.923 nan 8.290 nan 0.000 0.565 133 E N 0.500 120.720 120.200 0.033 0.000 2.015 133 E HA -0.140 4.210 4.350 0.000 0.000 0.191 133 E C 2.529 179.163 176.600 0.056 0.000 0.991 133 E CA 1.474 57.898 56.400 0.039 0.000 0.802 133 E CB -0.360 29.356 29.700 0.028 0.000 0.759 133 E HN 0.552 nan 8.360 nan 0.000 0.447 134 Q N 0.289 120.121 119.800 0.052 0.000 2.135 134 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 134 Q C 2.163 178.240 176.000 0.129 0.000 0.981 134 Q CA 1.788 57.636 55.803 0.075 0.000 0.856 134 Q CB -0.125 28.640 28.738 0.044 0.000 0.902 134 Q HN 0.235 nan 8.270 nan 0.000 0.425 135 K N 0.231 120.696 120.400 0.108 0.000 2.097 135 K HA -0.125 4.195 4.320 0.000 0.000 0.206 135 K C 2.391 179.132 176.600 0.236 0.000 1.049 135 K CA 1.402 57.788 56.287 0.164 0.000 0.933 135 K CB -0.240 32.318 32.500 0.096 0.000 0.717 135 K HN 0.100 nan 8.250 nan 0.000 0.442 136 S N 1.183 116.971 115.700 0.146 0.000 2.368 136 S HA -0.195 4.275 4.470 0.000 0.000 0.224 136 S C 2.042 176.708 174.600 0.111 0.000 1.029 136 S CA 1.192 59.461 58.200 0.115 0.000 0.988 136 S CB -0.021 63.221 63.200 0.070 0.000 0.838 136 S HN 0.240 nan 8.310 nan 0.000 0.462 137 Q N -0.623 119.248 119.800 0.118 0.000 2.119 137 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 137 Q C 1.677 177.751 176.000 0.125 0.000 0.972 137 Q CA 1.882 57.744 55.803 0.098 0.000 0.847 137 Q CB -0.337 28.456 28.738 0.093 0.000 0.903 137 Q HN 0.845 nan 8.270 nan 0.000 0.433 138 W N 0.372 121.683 121.300 0.018 0.000 2.379 138 W HA -0.208 4.452 4.660 0.000 0.000 0.307 138 W C 1.988 178.525 176.519 0.031 0.000 1.200 138 W CA 1.586 58.947 57.345 0.027 0.000 1.297 138 W CB -0.262 29.217 29.460 0.033 0.000 1.140 138 W HN 0.174 nan 8.180 nan 0.000 0.507 139 M N 0.422 120.041 119.600 0.032 0.000 2.213 139 M HA -0.138 4.342 4.480 0.000 0.000 0.263 139 M C 1.772 177.923 176.300 -0.247 0.000 1.062 139 M CA 1.898 57.064 55.300 -0.223 0.000 1.105 139 M CB -0.812 31.825 32.600 0.063 0.000 1.385 139 M HN 0.156 nan 8.290 nan 0.000 0.417 140 L N -1.436 119.709 121.223 -0.131 0.000 2.109 140 L HA -0.131 4.209 4.340 0.000 0.000 0.207 140 L C 2.198 178.981 176.870 -0.144 0.000 1.086 140 L CA 1.302 56.077 54.840 -0.108 0.000 0.760 140 L CB -1.078 40.952 42.059 -0.048 0.000 0.910 140 L HN 0.281 nan 8.230 nan 0.000 0.437 141 T N 0.257 114.707 114.554 -0.173 0.000 2.674 141 T HA -0.149 4.201 4.350 0.000 0.000 0.265 141 T C 1.926 176.491 174.700 -0.225 0.000 1.039 141 T CA 1.214 63.217 62.100 -0.161 0.000 1.150 141 T CB -0.040 68.745 68.868 -0.138 0.000 0.864 141 T HN 0.023 nan 8.240 nan 0.000 0.427 142 I N 1.453 121.778 120.570 -0.407 0.000 2.179 142 I HA -0.099 4.071 4.170 0.000 0.000 0.242 142 I C 2.368 178.344 176.117 -0.235 0.000 1.088 142 I CA 1.327 62.397 61.300 -0.382 0.000 1.357 142 I CB -1.028 36.594 38.000 -0.629 0.000 1.051 142 I HN 0.242 nan 8.210 nan 0.000 0.409 143 K N 0.814 121.082 120.400 -0.220 0.000 2.103 143 K HA -0.175 4.145 4.320 0.000 0.000 0.207 143 K C 2.095 178.628 176.600 -0.112 0.000 1.048 143 K CA 1.595 57.798 56.287 -0.140 0.000 0.930 143 K CB -0.028 32.404 32.500 -0.114 0.000 0.716 143 K HN 0.269 nan 8.250 nan 0.000 0.444 144 A N 0.552 123.304 122.820 -0.113 0.000 1.972 144 A HA -0.089 4.231 4.320 0.000 0.000 0.219 144 A C 2.154 179.678 177.584 -0.100 0.000 1.169 144 A CA 1.438 53.414 52.037 -0.102 0.000 0.635 144 A CB -0.357 18.589 19.000 -0.090 0.000 0.810 144 A HN 0.181 nan 8.150 nan 0.000 0.446 145 V N -0.282 119.579 119.914 -0.088 0.000 2.323 145 V HA -0.186 3.934 4.120 0.000 0.000 0.244 145 V C 2.663 178.719 176.094 -0.062 0.000 1.041 145 V CA 1.755 64.019 62.300 -0.060 0.000 1.025 145 V CB -0.626 31.173 31.823 -0.039 0.000 0.656 145 V HN 0.546 nan 8.190 nan 0.000 0.451 146 V N -0.155 119.716 119.914 -0.072 0.000 2.407 146 V HA -0.316 3.804 4.120 0.000 0.000 0.248 146 V C 2.335 178.398 176.094 -0.052 0.000 1.055 146 V CA 2.700 64.967 62.300 -0.056 0.000 1.049 146 V CB -0.526 31.263 31.823 -0.057 0.000 0.662 146 V HN 0.584 nan 8.190 nan 0.000 0.455 147 Q N 1.670 121.433 119.800 -0.061 0.000 2.124 147 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 147 Q C 2.379 178.355 176.000 -0.041 0.000 0.977 147 Q CA 2.521 58.300 55.803 -0.040 0.000 0.850 147 Q CB -0.518 28.188 28.738 -0.055 0.000 0.901 147 Q HN 0.962 nan 8.270 nan 0.000 0.429 148 S N -0.609 115.006 115.700 -0.141 0.000 2.368 148 S HA -0.084 4.386 4.470 0.000 0.000 0.224 148 S C 2.083 176.616 174.600 -0.112 0.000 1.029 148 S CA 0.929 58.951 58.200 -0.297 0.000 0.988 148 S CB -0.720 62.274 63.200 -0.343 0.000 0.838 148 S HN 0.456 nan 8.310 nan 0.000 0.462 149 A N 1.656 124.465 122.820 -0.019 0.000 2.131 149 A HA -0.011 4.309 4.320 0.000 0.000 0.220 149 A C 2.152 179.748 177.584 0.019 0.000 1.158 149 A CA 1.390 53.450 52.037 0.037 0.000 0.665 149 A CB -0.531 18.480 19.000 0.017 0.000 0.795 149 A HN 0.655 nan 8.150 nan 0.000 0.460 150 K N -1.881 118.507 120.400 -0.020 0.000 2.305 150 K HA 0.016 4.336 4.320 0.000 0.000 0.199 150 K C 1.319 177.816 176.600 -0.171 0.000 1.047 150 K CA 1.075 57.303 56.287 -0.097 0.000 0.976 150 K CB -0.021 32.383 32.500 -0.160 0.000 0.765 150 K HN 0.683 nan 8.250 nan 0.000 0.474 151 H N -1.965 117.065 119.070 -0.067 0.000 2.615 151 H HA 0.105 4.661 4.556 0.000 0.000 0.275 151 H C -0.050 175.408 175.328 0.217 0.000 0.981 151 H CA 0.230 56.271 56.048 -0.012 0.000 1.252 151 H CB 0.465 30.121 29.762 -0.178 0.000 1.447 151 H HN 0.008 nan 8.280 nan 0.000 0.498 152 W N 0.922 122.298 121.300 0.126 0.000 2.655 152 W HA 0.377 5.037 4.660 -0.000 0.000 0.358 152 W C -0.119 176.425 176.519 0.042 0.000 1.100 152 W CA -1.489 55.899 57.345 0.071 0.000 1.195 152 W CB 0.082 29.580 29.460 0.063 0.000 1.403 152 W HN -0.049 nan 8.180 nan 0.000 0.589 153 N N 1.502 120.358 118.700 0.261 0.000 2.485 153 N HA 0.237 4.977 4.740 0.000 0.000 0.243 153 N C 0.826 176.424 175.510 0.147 0.000 0.987 153 N CA -0.210 52.929 53.050 0.148 0.000 0.940 153 N CB 0.625 39.162 38.487 0.083 0.000 1.122 153 N HN 0.354 nan 8.380 nan 0.000 0.509 154 L N 2.573 123.887 121.223 0.153 0.000 2.456 154 L HA -0.067 4.273 4.340 0.000 0.000 0.224 154 L C 2.128 179.050 176.870 0.087 0.000 1.148 154 L CA 0.561 55.489 54.840 0.146 0.000 0.825 154 L CB -0.366 41.767 42.059 0.124 0.000 0.937 154 L HN 0.629 nan 8.230 nan 0.000 0.450 155 A N -0.639 122.217 122.820 0.060 0.000 2.168 155 A HA -0.065 4.255 4.320 0.000 0.000 0.215 155 A C 1.668 179.273 177.584 0.034 0.000 1.152 155 A CA 0.882 52.942 52.037 0.038 0.000 0.716 155 A CB -0.057 18.959 19.000 0.027 0.000 0.794 155 A HN 0.292 nan 8.150 nan 0.000 0.465 156 E N -0.940 119.280 120.200 0.033 0.000 2.569 156 E HA 0.201 4.551 4.350 0.000 0.000 0.205 156 E C -0.737 175.858 176.600 -0.008 0.000 1.006 156 E CA -0.004 56.400 56.400 0.007 0.000 0.985 156 E CB 0.005 29.701 29.700 -0.007 0.000 1.060 156 E HN 0.478 nan 8.360 nan 0.000 0.460 157 C N 0.005 119.323 119.300 0.030 0.000 2.667 157 C HA 0.555 5.015 4.460 0.000 0.000 0.323 157 C C 0.632 175.666 174.990 0.073 0.000 1.214 157 C CA -0.474 58.561 59.018 0.028 0.000 1.721 157 C CB 1.847 29.648 27.740 0.101 0.000 2.275 157 C HN 0.105 nan 8.230 nan 0.000 0.491 158 T N 1.897 116.491 114.554 0.066 0.000 2.837 158 T HA 0.503 4.853 4.350 0.000 0.000 0.285 158 T C -0.907 173.894 174.700 0.169 0.000 0.984 158 T CA 0.093 62.250 62.100 0.095 0.000 1.049 158 T CB 0.480 69.370 68.868 0.037 0.000 0.947 158 T HN 0.476 nan 8.240 nan 0.000 0.472 159 F N 3.743 123.715 119.950 0.037 0.000 2.507 159 F HA 0.619 5.146 4.527 0.000 0.000 0.325 159 F C -0.278 175.544 175.800 0.036 0.000 1.116 159 F CA -0.648 57.379 58.000 0.046 0.000 0.930 159 F CB 1.096 40.126 39.000 0.051 0.000 1.146 159 F HN 0.674 nan 8.300 nan 0.000 0.447 160 E N 4.533 124.271 120.200 -0.770 0.000 2.401 160 E HA 0.639 4.989 4.350 0.000 0.000 0.280 160 E C -2.083 174.191 176.600 -0.543 0.000 1.039 160 E CA -1.369 54.708 56.400 -0.537 0.000 0.814 160 E CB 1.437 31.012 29.700 -0.208 0.000 1.275 160 E HN 0.796 nan 8.360 nan 0.000 0.448 161 A N 1.166 123.788 122.820 -0.330 0.000 2.327 161 A HA 0.602 4.922 4.320 0.000 0.000 0.283 161 A C 0.315 177.821 177.584 -0.130 0.000 1.127 161 A CA 0.224 52.136 52.037 -0.208 0.000 0.810 161 A CB 0.846 19.779 19.000 -0.113 0.000 1.066 161 A HN 0.745 nan 8.150 nan 0.000 0.492 162 S N 1.884 117.525 115.700 -0.098 0.000 3.617 162 S HA 0.723 5.193 4.470 0.000 0.000 0.220 162 S C 1.342 175.917 174.600 -0.041 0.000 1.040 162 S CA 0.102 58.264 58.200 -0.063 0.000 1.454 162 S CB -0.149 63.018 63.200 -0.056 0.000 1.045 162 S HN 1.134 nan 8.310 nan 0.000 0.658 163 G N 0.647 109.429 108.800 -0.030 0.000 2.707 163 G HA2 0.048 4.008 3.960 0.000 0.000 0.204 163 G HA3 0.048 4.008 3.960 0.000 0.000 0.204 163 G C 0.346 175.236 174.900 -0.017 0.000 1.435 163 G CA 0.645 45.732 45.100 -0.020 0.000 0.890 163 G HN 0.668 nan 8.290 nan 0.000 0.552 164 E N 0.800 120.993 120.200 -0.012 0.000 2.364 164 E HA 0.482 4.832 4.350 0.000 0.000 0.270 164 E C 0.339 176.937 176.600 -0.004 0.000 1.398 164 E CA 0.308 56.704 56.400 -0.006 0.000 1.721 164 E CB -0.267 29.432 29.700 -0.002 0.000 1.525 164 E HN 0.605 nan 8.360 nan 0.000 0.446 165 G N -1.167 107.627 108.800 -0.012 0.000 2.356 165 G HA2 0.319 4.279 3.960 0.000 0.000 0.281 165 G HA3 0.319 4.279 3.960 0.000 0.000 0.281 165 G C -1.535 173.342 174.900 -0.038 0.000 1.246 165 G CA -0.216 44.879 45.100 -0.010 0.000 0.889 165 G HN 0.063 nan 8.290 nan 0.000 0.486 166 V N 0.676 120.567 119.914 -0.040 0.000 2.876 166 V HA 0.717 4.837 4.120 0.000 0.000 0.312 166 V C -0.748 175.300 176.094 -0.077 0.000 1.085 166 V CA -0.744 61.494 62.300 -0.105 0.000 0.945 166 V CB 1.910 33.713 31.823 -0.034 0.000 1.017 166 V HN 0.652 nan 8.190 nan 0.000 0.428 167 I N 4.024 124.508 120.570 -0.144 0.000 2.646 167 I HA 0.582 4.752 4.170 0.000 0.000 0.299 167 I C -0.592 175.524 176.117 -0.002 0.000 1.036 167 I CA -0.601 60.664 61.300 -0.058 0.000 1.074 167 I CB 2.076 40.033 38.000 -0.071 0.000 1.258 167 I HN 0.443 nan 8.210 nan 0.000 0.430 168 I N 4.675 125.317 120.570 0.119 0.000 2.534 168 I HA 0.280 4.450 4.170 0.000 0.000 0.286 168 I C -0.704 175.541 176.117 0.213 0.000 1.094 168 I CA -0.653 60.781 61.300 0.223 0.000 1.055 168 I CB 1.976 40.179 38.000 0.338 0.000 1.225 168 I HN 0.415 nan 8.210 nan 0.000 0.435 169 K N 5.596 126.054 120.400 0.096 0.000 2.259 169 K HA 0.548 4.868 4.320 0.000 0.000 0.252 169 K C -0.727 175.772 176.600 -0.168 0.000 0.936 169 K CA -1.006 55.266 56.287 -0.025 0.000 0.810 169 K CB 2.786 35.268 32.500 -0.030 0.000 1.143 169 K HN 0.357 nan 8.250 nan 0.000 0.427 170 K N 3.916 124.090 120.400 -0.377 0.000 2.575 170 K HA 0.165 4.485 4.320 0.000 0.000 0.236 170 K C -0.325 176.073 176.600 -0.335 0.000 0.976 170 K CA -0.685 55.292 56.287 -0.516 0.000 0.985 170 K CB 0.725 32.511 32.500 -1.189 0.000 1.198 170 K HN 0.708 nan 8.250 nan 0.000 0.464 171 R N 0.000 120.378 120.500 -0.203 0.000 0.000 171 R HA 0.000 4.340 4.340 0.000 0.000 0.000 171 R CA 0.000 56.016 56.100 -0.140 0.000 0.000 171 R CB 0.000 30.245 30.300 -0.091 0.000 0.000 171 R HN 0.000 nan 8.270 nan 0.000 0.000