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 1f9r_1_B DATA FIRST_RESID 108 DATA SEQUENCE LQcLcVKTTS QVRPRHITSL EVIKAGPHcA VPQLIATLKN GRKIcLDLQA DATA SEQUENCE PLYKKIIKKL LES 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 108 L HA 0.000 nan 4.340 nan 0.000 0.249 108 L C 0.000 176.889 176.870 0.031 0.000 1.165 108 L CA 0.000 54.852 54.840 0.019 0.000 0.813 108 L CB 0.000 42.066 42.059 0.013 0.000 0.961 109 Q N 1.007 120.838 119.800 0.052 0.000 3.170 109 Q HA 0.276 4.616 4.340 0.000 0.000 0.346 109 Q C 0.243 176.277 176.000 0.057 0.000 1.333 109 Q CA 0.183 56.024 55.803 0.063 0.000 0.958 109 Q CB -0.477 28.327 28.738 0.110 0.000 1.600 109 Q HN 0.531 nan 8.270 nan 0.000 0.482 110 c N -0.390 118.233 118.600 0.038 0.000 2.574 110 c HA 0.255 4.825 4.570 0.000 0.000 0.335 110 c C 1.608 175.708 174.090 0.017 0.000 1.493 110 c CA -0.739 55.607 56.329 0.029 0.000 2.217 110 c CB -0.024 42.499 42.510 0.022 0.000 2.056 110 c HN 0.773 nan 8.230 nan 0.000 0.607 111 L N 0.309 121.539 121.223 0.012 0.000 2.445 111 L HA 0.361 4.701 4.340 0.000 0.000 0.207 111 L C 0.976 177.851 176.870 0.007 0.000 1.053 111 L CA 1.262 56.106 54.840 0.006 0.000 0.841 111 L CB -0.216 41.844 42.059 0.002 0.000 1.074 111 L HN 0.724 nan 8.230 nan 0.000 0.479 112 c N 0.441 119.046 118.600 0.009 0.000 2.400 112 c HA 0.275 4.845 4.570 0.000 0.000 0.457 112 c C 2.010 176.107 174.090 0.012 0.000 1.020 112 c CA -0.235 56.100 56.329 0.010 0.000 1.258 112 c CB -1.024 41.492 42.510 0.009 0.000 1.532 112 c HN 0.435 nan 8.230 nan 0.000 0.537 113 V N 2.778 122.698 119.914 0.011 0.000 2.535 113 V HA 0.029 4.149 4.120 0.000 0.000 0.246 113 V C 1.122 177.223 176.094 0.012 0.000 1.045 113 V CA 1.403 63.709 62.300 0.011 0.000 1.058 113 V CB -0.036 31.794 31.823 0.010 0.000 0.689 113 V HN 0.837 nan 8.190 nan 0.000 0.461 114 K N 1.129 121.536 120.400 0.011 0.000 2.376 114 K HA 0.543 4.863 4.320 0.000 0.000 0.257 114 K C -0.556 176.052 176.600 0.014 0.000 0.939 114 K CA -0.305 55.989 56.287 0.012 0.000 0.809 114 K CB 1.750 34.256 32.500 0.010 0.000 1.121 114 K HN 0.261 nan 8.250 nan 0.000 0.425 115 T N -0.978 113.586 114.554 0.017 0.000 2.937 115 T HA 0.524 4.874 4.350 0.000 0.000 0.283 115 T C -0.278 174.433 174.700 0.019 0.000 1.012 115 T CA -0.679 61.432 62.100 0.020 0.000 0.997 115 T CB 1.900 70.783 68.868 0.026 0.000 1.136 115 T HN 0.600 nan 8.240 nan 0.000 0.551 116 T N -0.948 113.619 114.554 0.022 0.000 2.883 116 T HA 0.551 4.901 4.350 0.000 0.000 0.301 116 T C 0.460 175.173 174.700 0.022 0.000 1.158 116 T CA -0.083 62.028 62.100 0.019 0.000 1.007 116 T CB 1.537 70.415 68.868 0.017 0.000 1.186 116 T HN 0.937 nan 8.240 nan 0.000 0.499 117 S N 1.658 117.367 115.700 0.016 0.000 2.603 117 S HA 0.235 4.705 4.470 0.000 0.000 0.232 117 S C 0.388 174.991 174.600 0.005 0.000 1.016 117 S CA -0.397 57.811 58.200 0.012 0.000 0.976 117 S CB -0.027 63.176 63.200 0.006 0.000 0.921 117 S HN 0.716 nan 8.310 nan 0.000 0.516 118 Q N 1.897 121.701 119.800 0.006 0.000 2.513 118 Q HA 0.483 4.823 4.340 0.000 0.000 0.227 118 Q C -0.998 175.004 176.000 0.004 0.000 1.257 118 Q CA -0.091 55.714 55.803 0.003 0.000 0.915 118 Q CB 0.597 29.338 28.738 0.006 0.000 1.507 118 Q HN 0.359 nan 8.270 nan 0.000 0.543 119 V N 2.191 122.101 119.914 -0.007 0.000 3.098 119 V HA 0.362 4.482 4.120 0.000 0.000 0.294 119 V C -1.830 174.234 176.094 -0.050 0.000 1.351 119 V CA -0.966 61.328 62.300 -0.010 0.000 0.999 119 V CB 2.388 34.218 31.823 0.010 0.000 1.104 119 V HN 0.546 nan 8.190 nan 0.000 0.438 120 R N 5.066 125.501 120.500 -0.108 0.000 2.229 120 R HA 0.392 4.732 4.340 0.000 0.000 0.332 120 R C -2.117 174.095 176.300 -0.147 0.000 0.989 120 R CA -2.291 53.689 56.100 -0.200 0.000 0.842 120 R CB 1.206 31.226 30.300 -0.465 0.000 1.119 120 R HN 0.522 nan 8.270 nan 0.000 0.456 121 P HA -0.233 nan 4.420 nan 0.000 0.218 121 P C 1.081 178.374 177.300 -0.012 0.000 1.150 121 P CA 1.347 64.429 63.100 -0.029 0.000 0.841 121 P CB 0.247 31.935 31.700 -0.021 0.000 0.784 122 R N -1.051 119.422 120.500 -0.046 0.000 2.235 122 R HA -0.088 4.252 4.340 0.000 0.000 0.213 122 R C 1.317 177.715 176.300 0.164 0.000 1.059 122 R CA 1.464 57.583 56.100 0.032 0.000 0.997 122 R CB -1.629 28.686 30.300 0.024 0.000 0.884 122 R HN 0.433 nan 8.270 nan 0.000 0.462 123 H N 0.266 119.340 119.070 0.008 0.000 2.539 123 H HA 0.311 4.867 4.556 0.000 0.000 0.269 123 H C 0.260 175.593 175.328 0.008 0.000 0.980 123 H CA -0.515 55.537 56.048 0.007 0.000 1.152 123 H CB 0.407 30.173 29.762 0.006 0.000 1.407 123 H HN 0.015 nan 8.280 nan 0.000 0.564 124 I N 2.453 123.097 120.570 0.123 0.000 2.396 124 I HA -0.052 4.118 4.170 0.000 0.000 0.289 124 I C 1.423 177.573 176.117 0.054 0.000 1.056 124 I CA 0.020 61.363 61.300 0.072 0.000 1.365 124 I CB 1.466 39.497 38.000 0.052 0.000 1.407 124 I HN 0.240 nan 8.210 nan 0.000 0.509 125 T N 0.407 114.985 114.554 0.040 0.000 3.051 125 T HA 0.101 4.451 4.350 0.000 0.000 0.255 125 T C 0.567 175.279 174.700 0.021 0.000 1.085 125 T CA 0.170 62.287 62.100 0.027 0.000 1.109 125 T CB 0.114 68.993 68.868 0.018 0.000 0.921 125 T HN 0.626 nan 8.240 nan 0.000 0.488 126 S N 0.201 115.914 115.700 0.021 0.000 2.537 126 S HA 0.667 5.137 4.470 0.000 0.000 0.271 126 S C -1.851 172.757 174.600 0.014 0.000 1.148 126 S CA -1.103 57.106 58.200 0.015 0.000 0.868 126 S CB 1.979 65.185 63.200 0.009 0.000 1.115 126 S HN 0.315 nan 8.310 nan 0.000 0.461 127 L N 1.370 122.598 121.223 0.010 0.000 2.381 127 L HA 0.687 5.027 4.340 0.000 0.000 0.274 127 L C -0.652 176.215 176.870 -0.006 0.000 0.988 127 L CA -0.169 54.674 54.840 0.005 0.000 0.824 127 L CB 1.731 43.795 42.059 0.009 0.000 1.263 127 L HN 0.973 nan 8.230 nan 0.000 0.410 128 E N 3.503 123.697 120.200 -0.010 0.000 2.133 128 E HA 0.557 4.907 4.350 0.000 0.000 0.274 128 E C -1.524 175.058 176.600 -0.030 0.000 0.930 128 E CA -0.694 55.696 56.400 -0.017 0.000 0.770 128 E CB 1.577 31.271 29.700 -0.011 0.000 1.104 128 E HN 0.514 nan 8.360 nan 0.000 0.403 129 V N 6.495 126.385 119.914 -0.040 0.000 2.347 129 V HA 0.362 4.483 4.120 0.000 0.000 0.280 129 V C 0.022 176.089 176.094 -0.045 0.000 1.021 129 V CA -0.553 61.711 62.300 -0.061 0.000 0.847 129 V CB 0.995 32.768 31.823 -0.085 0.000 0.990 129 V HN 0.632 nan 8.190 nan 0.000 0.444 130 I N 4.586 125.131 120.570 -0.041 0.000 2.354 130 I HA 0.409 4.579 4.170 0.000 0.000 0.292 130 I C 0.327 176.428 176.117 -0.027 0.000 0.989 130 I CA -0.620 60.665 61.300 -0.026 0.000 1.188 130 I CB 1.583 39.574 38.000 -0.015 0.000 1.342 130 I HN 0.562 nan 8.210 nan 0.000 0.457 131 K N 5.038 125.426 120.400 -0.020 0.000 2.326 131 K HA 0.427 4.747 4.320 0.000 0.000 0.275 131 K C 0.048 176.644 176.600 -0.007 0.000 1.018 131 K CA -0.402 55.875 56.287 -0.017 0.000 0.962 131 K CB 0.965 33.457 32.500 -0.013 0.000 0.953 131 K HN 0.743 nan 8.250 nan 0.000 0.475 132 A N 2.632 125.446 122.820 -0.009 0.000 2.531 132 A HA 0.399 4.719 4.320 0.000 0.000 0.236 132 A C 0.388 177.973 177.584 0.001 0.000 1.062 132 A CA 0.627 52.662 52.037 -0.003 0.000 0.760 132 A CB 0.213 19.210 19.000 -0.006 0.000 0.995 132 A HN 0.900 nan 8.150 nan 0.000 0.501 133 G N 0.419 109.223 108.800 0.006 0.000 2.870 133 G HA2 0.638 4.599 3.960 0.000 0.000 0.299 133 G HA3 0.638 4.599 3.960 0.000 0.000 0.299 133 G C -1.973 172.907 174.900 -0.033 0.000 1.324 133 G CA -0.052 45.048 45.100 0.000 0.000 0.808 133 G HN 0.404 nan 8.290 nan 0.000 0.535 134 P HA -0.094 nan 4.420 nan 0.000 0.219 134 P C 0.667 177.800 177.300 -0.277 0.000 1.150 134 P CA 1.170 64.138 63.100 -0.220 0.000 0.814 134 P CB 0.126 31.625 31.700 -0.335 0.000 0.787 135 H N -1.658 117.410 119.070 -0.004 0.000 2.548 135 H HA 0.174 4.730 4.556 0.000 0.000 0.265 135 H C 0.419 175.745 175.328 -0.003 0.000 0.969 135 H CA 0.306 56.352 56.048 -0.003 0.000 1.155 135 H CB 0.040 29.800 29.762 -0.003 0.000 1.394 135 H HN 0.144 nan 8.280 nan 0.000 0.570 136 c N 0.996 119.637 118.600 0.069 0.000 2.833 136 c HA 0.544 5.114 4.570 0.000 0.000 0.383 136 c C 1.720 175.819 174.090 0.016 0.000 1.058 136 c CA -0.185 56.169 56.329 0.042 0.000 1.259 136 c CB -0.270 42.268 42.510 0.047 0.000 1.726 136 c HN 0.466 nan 8.230 nan 0.000 0.484 137 A N 4.066 126.890 122.820 0.007 0.000 1.927 137 A HA 0.018 4.338 4.320 0.000 0.000 0.220 137 A C 1.039 178.624 177.584 0.001 0.000 1.185 137 A CA 2.616 54.653 52.037 -0.000 0.000 0.639 137 A CB -0.662 18.338 19.000 0.000 0.000 0.820 137 A HN 1.861 nan 8.150 nan 0.000 0.451 138 V N -5.499 114.418 119.914 0.005 0.000 3.177 138 V HA 0.668 4.788 4.120 0.000 0.000 0.319 138 V C -3.069 173.024 176.094 -0.002 0.000 1.125 138 V CA -2.981 59.320 62.300 0.003 0.000 1.029 138 V CB 1.098 32.925 31.823 0.007 0.000 1.119 138 V HN 0.067 nan 8.190 nan 0.000 0.452 139 P HA 0.372 nan 4.420 nan 0.000 0.272 139 P C -1.177 176.109 177.300 -0.023 0.000 1.230 139 P CA -0.129 62.956 63.100 -0.025 0.000 0.788 139 P CB 0.261 31.932 31.700 -0.047 0.000 0.949 140 Q N 0.944 120.727 119.800 -0.029 0.000 2.337 140 Q HA 0.527 4.867 4.340 0.000 0.000 0.270 140 Q C -1.038 174.940 176.000 -0.037 0.000 1.043 140 Q CA -0.601 55.190 55.803 -0.021 0.000 0.794 140 Q CB 1.902 30.635 28.738 -0.009 0.000 1.281 140 Q HN 0.335 nan 8.270 nan 0.000 0.446 141 L N 4.141 125.346 121.223 -0.030 0.000 2.294 141 L HA 0.555 4.895 4.340 0.000 0.000 0.283 141 L C -0.708 176.157 176.870 -0.008 0.000 1.015 141 L CA -0.473 54.347 54.840 -0.034 0.000 0.831 141 L CB 0.958 42.997 42.059 -0.033 0.000 1.217 141 L HN 0.522 nan 8.230 nan 0.000 0.420 142 I N 3.436 124.001 120.570 -0.009 0.000 2.390 142 I HA 0.465 4.635 4.170 0.000 0.000 0.283 142 I C 0.200 176.320 176.117 0.005 0.000 1.016 142 I CA -0.304 60.997 61.300 0.001 0.000 1.151 142 I CB 1.772 39.771 38.000 -0.002 0.000 1.293 142 I HN 0.594 nan 8.210 nan 0.000 0.458 143 A N 4.555 127.384 122.820 0.014 0.000 2.306 143 A HA 0.799 5.119 4.320 0.000 0.000 0.314 143 A C -0.116 177.480 177.584 0.020 0.000 1.164 143 A CA -0.339 51.710 52.037 0.019 0.000 0.822 143 A CB 0.884 19.901 19.000 0.029 0.000 1.130 143 A HN 0.590 nan 8.150 nan 0.000 0.496 144 T N 2.717 117.283 114.554 0.020 0.000 2.797 144 T HA 0.531 4.881 4.350 0.000 0.000 0.279 144 T C -0.271 174.446 174.700 0.027 0.000 0.991 144 T CA -0.192 61.919 62.100 0.019 0.000 0.979 144 T CB 0.676 69.552 68.868 0.012 0.000 0.943 144 T HN 0.378 nan 8.240 nan 0.000 0.444 145 L N 2.469 123.710 121.223 0.030 0.000 2.448 145 L HA 0.506 4.846 4.340 0.000 0.000 0.258 145 L C 1.822 178.702 176.870 0.017 0.000 1.104 145 L CA -0.296 54.568 54.840 0.040 0.000 0.800 145 L CB 0.370 42.459 42.059 0.050 0.000 1.241 145 L HN 0.552 nan 8.230 nan 0.000 0.472 146 K N 0.452 120.855 120.400 0.005 0.000 2.057 146 K HA -0.187 4.133 4.320 0.000 0.000 0.207 146 K C 1.413 177.995 176.600 -0.029 0.000 1.049 146 K CA 1.865 58.138 56.287 -0.023 0.000 0.931 146 K CB -0.286 32.176 32.500 -0.062 0.000 0.714 146 K HN 0.751 nan 8.250 nan 0.000 0.440 147 N N -0.435 118.244 118.700 -0.036 0.000 2.519 147 N HA -0.074 4.666 4.740 0.000 0.000 0.186 147 N C 1.081 176.583 175.510 -0.013 0.000 1.062 147 N CA 1.306 54.339 53.050 -0.029 0.000 0.910 147 N CB 0.148 38.618 38.487 -0.029 0.000 0.958 147 N HN 0.303 nan 8.380 nan 0.000 0.445 148 G N -0.592 108.204 108.800 -0.006 0.000 2.238 148 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 148 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 148 G C 0.118 175.020 174.900 0.003 0.000 0.996 148 G CA -0.058 45.041 45.100 -0.002 0.000 0.632 148 G HN 0.623 nan 8.290 nan 0.000 0.503 149 R N 1.331 121.835 120.500 0.006 0.000 2.623 149 R HA 0.461 4.801 4.340 0.000 0.000 0.271 149 R C -0.100 176.208 176.300 0.014 0.000 1.043 149 R CA 0.412 56.518 56.100 0.010 0.000 1.083 149 R CB 0.231 30.539 30.300 0.014 0.000 0.974 149 R HN 0.247 nan 8.270 nan 0.000 0.436 150 K N 5.178 125.585 120.400 0.012 0.000 2.259 150 K HA 0.455 4.775 4.320 0.000 0.000 0.252 150 K C -0.528 176.080 176.600 0.014 0.000 0.936 150 K CA -0.736 55.559 56.287 0.012 0.000 0.810 150 K CB 1.559 34.063 32.500 0.008 0.000 1.143 150 K HN 0.578 nan 8.250 nan 0.000 0.427 151 I N -2.373 118.206 120.570 0.016 0.000 3.191 151 I HA 0.522 4.692 4.170 0.000 0.000 0.313 151 I C -1.091 175.036 176.117 0.017 0.000 1.193 151 I CA -1.090 60.220 61.300 0.017 0.000 0.968 151 I CB 2.041 40.054 38.000 0.022 0.000 1.262 151 I HN 0.443 nan 8.210 nan 0.000 0.456 152 c N 3.592 122.202 118.600 0.017 0.000 2.303 152 c HA 0.672 5.242 4.570 0.000 0.000 0.326 152 c C 0.021 174.127 174.090 0.025 0.000 1.285 152 c CA -0.379 55.960 56.329 0.018 0.000 1.675 152 c CB 0.571 43.090 42.510 0.015 0.000 2.289 152 c HN 0.426 nan 8.230 nan 0.000 0.512 153 L N 3.139 124.382 121.223 0.033 0.000 2.399 153 L HA 0.374 4.714 4.340 0.000 0.000 0.266 153 L C 0.380 177.287 176.870 0.061 0.000 1.114 153 L CA 0.326 55.196 54.840 0.050 0.000 0.804 153 L CB 0.335 42.437 42.059 0.071 0.000 1.146 153 L HN 0.585 nan 8.230 nan 0.000 0.451 154 D N 1.717 122.156 120.400 0.065 0.000 2.414 154 D HA 0.077 4.717 4.640 0.000 0.000 0.242 154 D C 0.262 176.637 176.300 0.124 0.000 1.129 154 D CA -0.230 53.810 54.000 0.068 0.000 0.885 154 D CB 0.850 41.677 40.800 0.045 0.000 1.198 154 D HN 0.154 nan 8.370 nan 0.000 0.437 155 L N 2.502 123.801 121.223 0.125 0.000 2.511 155 L HA 0.031 4.371 4.340 0.000 0.000 0.239 155 L C 0.671 177.675 176.870 0.223 0.000 1.400 155 L CA 0.654 55.625 54.840 0.218 0.000 1.226 155 L CB -1.389 40.752 42.059 0.137 0.000 1.475 155 L HN 0.303 nan 8.230 nan 0.000 0.428 156 Q N 0.374 120.258 119.800 0.140 0.000 2.400 156 Q HA 0.326 4.666 4.340 0.000 0.000 0.255 156 Q C 0.968 176.670 176.000 -0.497 0.000 1.008 156 Q CA -0.108 55.648 55.803 -0.078 0.000 0.841 156 Q CB 1.771 30.473 28.738 -0.060 0.000 1.220 156 Q HN 0.546 nan 8.270 nan 0.000 0.474 157 A N 6.353 128.788 122.820 -0.641 0.000 1.896 157 A HA -0.182 4.138 4.320 0.000 0.000 0.220 157 A C -0.812 176.277 177.584 -0.825 0.000 1.206 157 A CA 1.727 53.085 52.037 -1.132 0.000 0.647 157 A CB -1.388 17.383 19.000 -0.382 0.000 0.828 157 A HN 0.654 nan 8.150 nan 0.000 0.455 158 P HA -0.117 nan 4.420 nan 0.000 0.216 158 P C 1.619 178.789 177.300 -0.218 0.000 1.150 158 P CA 0.966 63.919 63.100 -0.245 0.000 0.837 158 P CB -0.030 31.580 31.700 -0.150 0.000 0.786 159 L N -0.582 120.501 121.223 -0.233 0.000 2.044 159 L HA -0.121 4.219 4.340 0.000 0.000 0.205 159 L C 2.378 179.225 176.870 -0.038 0.000 1.075 159 L CA 1.627 56.401 54.840 -0.111 0.000 0.747 159 L CB -1.661 40.362 42.059 -0.059 0.000 0.903 159 L HN 0.085 nan 8.230 nan 0.000 0.435 160 Y N -1.944 118.354 120.300 -0.003 0.000 2.439 160 Y HA 0.034 4.584 4.550 0.000 0.000 0.292 160 Y C 2.175 178.075 175.900 -0.001 0.000 1.130 160 Y CA 0.673 58.773 58.100 -0.001 0.000 1.254 160 Y CB -0.743 37.717 38.460 0.000 0.000 1.000 160 Y HN 0.050 nan 8.280 nan 0.000 0.554 161 K N 0.796 121.249 120.400 0.088 0.000 2.057 161 K HA -0.154 4.166 4.320 0.000 0.000 0.206 161 K C 2.053 178.684 176.600 0.052 0.000 1.050 161 K CA 1.541 57.888 56.287 0.099 0.000 0.935 161 K CB -0.120 32.362 32.500 -0.029 0.000 0.715 161 K HN 0.126 nan 8.250 nan 0.000 0.439 162 K N 1.769 122.173 120.400 0.006 0.000 2.026 162 K HA -0.103 4.217 4.320 0.000 0.000 0.208 162 K C 1.779 178.396 176.600 0.027 0.000 1.048 162 K CA 1.336 57.626 56.287 0.005 0.000 0.929 162 K CB -0.334 32.156 32.500 -0.016 0.000 0.713 162 K HN 0.055 nan 8.250 nan 0.000 0.439 163 I N 0.534 121.132 120.570 0.047 0.000 2.127 163 I HA -0.301 3.869 4.170 0.000 0.000 0.241 163 I C 2.232 178.382 176.117 0.056 0.000 1.075 163 I CA 1.572 62.904 61.300 0.053 0.000 1.334 163 I CB -0.329 37.714 38.000 0.073 0.000 1.040 163 I HN 0.152 nan 8.210 nan 0.000 0.405 164 I N 0.415 121.033 120.570 0.079 0.000 2.264 164 I HA -0.310 3.860 4.170 0.000 0.000 0.248 164 I C 2.491 178.634 176.117 0.044 0.000 1.111 164 I CA 1.366 62.703 61.300 0.062 0.000 1.382 164 I CB -0.403 37.645 38.000 0.080 0.000 1.060 164 I HN 0.181 nan 8.210 nan 0.000 0.418 165 K N 1.330 121.755 120.400 0.042 0.000 2.002 165 K HA -0.135 4.185 4.320 0.000 0.000 0.209 165 K C 2.017 178.630 176.600 0.022 0.000 1.048 165 K CA 1.445 57.749 56.287 0.028 0.000 0.930 165 K CB -0.166 32.347 32.500 0.022 0.000 0.714 165 K HN 0.146 nan 8.250 nan 0.000 0.438 166 K N -0.080 120.333 120.400 0.022 0.000 2.209 166 K HA -0.118 4.202 4.320 0.000 0.000 0.204 166 K C 1.677 178.289 176.600 0.021 0.000 1.048 166 K CA 0.891 57.190 56.287 0.019 0.000 0.940 166 K CB -0.055 32.456 32.500 0.018 0.000 0.729 166 K HN -0.026 nan 8.250 nan 0.000 0.451 167 L N -0.009 121.228 121.223 0.024 0.000 2.095 167 L HA -0.080 4.260 4.340 0.000 0.000 0.204 167 L C 1.742 178.622 176.870 0.018 0.000 1.080 167 L CA 1.216 56.069 54.840 0.022 0.000 0.759 167 L CB -0.392 41.681 42.059 0.023 0.000 0.914 167 L HN 0.085 nan 8.230 nan 0.000 0.439 168 L N -0.707 120.527 121.223 0.018 0.000 2.610 168 L HA 0.009 4.349 4.340 0.000 0.000 0.232 168 L C 1.317 178.195 176.870 0.013 0.000 1.149 168 L CA 1.085 55.934 54.840 0.015 0.000 0.872 168 L CB -0.713 41.356 42.059 0.017 0.000 0.992 168 L HN 0.352 nan 8.230 nan 0.000 0.447 169 E N -1.786 118.422 120.200 0.014 0.000 2.734 169 E HA 0.124 4.474 4.350 0.000 0.000 0.211 169 E C 0.600 177.207 176.600 0.012 0.000 0.991 169 E CA -0.147 56.260 56.400 0.012 0.000 1.065 169 E CB 0.628 30.335 29.700 0.012 0.000 1.047 169 E HN 0.322 nan 8.360 nan 0.000 0.470 170 S N 0.000 115.708 115.700 0.013 0.000 2.498 170 S HA 0.000 4.470 4.470 0.000 0.000 0.327 170 S CA 0.000 58.208 58.200 0.013 0.000 1.107 170 S CB 0.000 63.209 63.200 0.015 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517