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 1f9s_1_B DATA FIRST_RESID 109 DATA SEQUENCE QcLcVKTTSQ VRPRHITSLE VIKAGPHcPT AQLIATLKNG SKIcLDLQAP DATA SEQUENCE LYKKIIKKLL ES 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 109 Q C 0.000 176.036 176.000 0.060 0.000 1.003 109 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 109 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 110 c N 0.578 119.202 118.600 0.040 0.000 2.464 110 c HA 0.623 5.193 4.570 0.000 0.000 0.398 110 c C 1.344 175.444 174.090 0.016 0.000 1.451 110 c CA -0.563 55.782 56.329 0.026 0.000 1.986 110 c CB -0.385 42.139 42.510 0.023 0.000 2.004 110 c HN 0.732 nan 8.230 nan 0.000 0.530 111 L N -0.570 120.659 121.223 0.011 0.000 2.685 111 L HA 0.216 4.556 4.340 0.000 0.000 0.235 111 L C 0.188 177.064 176.870 0.009 0.000 1.070 111 L CA 0.474 55.319 54.840 0.008 0.000 0.888 111 L CB -0.159 41.902 42.059 0.004 0.000 1.203 111 L HN 0.573 nan 8.230 nan 0.000 0.499 112 c N 1.388 119.994 118.600 0.010 0.000 2.203 112 c HA 0.441 5.011 4.570 0.000 0.000 0.325 112 c C 1.175 175.272 174.090 0.013 0.000 1.156 112 c CA -0.280 56.056 56.329 0.012 0.000 1.597 112 c CB 0.299 42.816 42.510 0.011 0.000 2.148 112 c HN 0.227 nan 8.230 nan 0.000 0.472 113 V N 2.280 122.202 119.914 0.013 0.000 3.440 113 V HA 0.223 4.343 4.120 0.000 0.000 0.301 113 V C 0.235 176.336 176.094 0.012 0.000 1.555 113 V CA 0.170 62.477 62.300 0.013 0.000 1.095 113 V CB 0.193 32.023 31.823 0.012 0.000 0.936 113 V HN 0.646 nan 8.190 nan 0.000 0.452 114 K N 2.779 123.186 120.400 0.012 0.000 3.157 114 K HA 0.305 4.625 4.320 0.000 0.000 0.173 114 K C 0.137 176.745 176.600 0.013 0.000 1.127 114 K CA 0.124 56.418 56.287 0.012 0.000 0.849 114 K CB 0.178 32.685 32.500 0.010 0.000 1.038 114 K HN 0.391 nan 8.250 nan 0.000 0.603 115 T N -1.562 113.001 114.554 0.016 0.000 2.856 115 T HA 0.404 4.754 4.350 0.000 0.000 0.306 115 T C 0.290 175.001 174.700 0.018 0.000 1.062 115 T CA -0.197 61.914 62.100 0.019 0.000 1.083 115 T CB 1.288 70.170 68.868 0.023 0.000 0.984 115 T HN 0.299 nan 8.240 nan 0.000 0.542 116 T N -0.954 113.612 114.554 0.020 0.000 2.865 116 T HA 0.565 4.915 4.350 0.000 0.000 0.294 116 T C 0.660 175.371 174.700 0.018 0.000 1.119 116 T CA -0.149 61.961 62.100 0.017 0.000 1.007 116 T CB 1.509 70.386 68.868 0.015 0.000 1.225 116 T HN 0.958 nan 8.240 nan 0.000 0.515 117 S N 0.758 116.465 115.700 0.013 0.000 2.733 117 S HA 0.262 4.732 4.470 0.000 0.000 0.247 117 S C 0.194 174.796 174.600 0.004 0.000 1.043 117 S CA -0.419 57.787 58.200 0.010 0.000 1.066 117 S CB -0.016 63.187 63.200 0.005 0.000 1.045 117 S HN 0.687 nan 8.310 nan 0.000 0.586 118 Q N 1.808 121.611 119.800 0.005 0.000 2.553 118 Q HA 0.568 4.908 4.340 0.000 0.000 0.221 118 Q C -1.147 174.856 176.000 0.004 0.000 1.219 118 Q CA -0.199 55.605 55.803 0.001 0.000 0.955 118 Q CB 1.082 29.822 28.738 0.003 0.000 1.399 118 Q HN 0.346 nan 8.270 nan 0.000 0.551 119 V N 2.201 122.113 119.914 -0.004 0.000 3.120 119 V HA 0.460 4.580 4.120 0.000 0.000 0.303 119 V C -1.749 174.323 176.094 -0.037 0.000 1.238 119 V CA -0.925 61.373 62.300 -0.003 0.000 1.008 119 V CB 2.434 34.266 31.823 0.015 0.000 1.064 119 V HN 0.553 nan 8.190 nan 0.000 0.434 120 R N 5.101 125.554 120.500 -0.078 0.000 2.246 120 R HA 0.395 4.735 4.340 0.000 0.000 0.332 120 R C -2.194 174.033 176.300 -0.122 0.000 0.974 120 R CA -2.445 53.550 56.100 -0.175 0.000 0.837 120 R CB 1.007 31.054 30.300 -0.423 0.000 1.145 120 R HN 0.493 nan 8.270 nan 0.000 0.467 121 P HA -0.237 nan 4.420 nan 0.000 0.218 121 P C 0.955 178.260 177.300 0.009 0.000 1.150 121 P CA 1.480 64.571 63.100 -0.016 0.000 0.841 121 P CB 0.209 31.900 31.700 -0.016 0.000 0.784 122 R N -1.422 119.069 120.500 -0.014 0.000 2.236 122 R HA -0.046 4.294 4.340 0.000 0.000 0.208 122 R C 1.378 177.805 176.300 0.211 0.000 1.036 122 R CA 1.129 57.270 56.100 0.069 0.000 1.001 122 R CB -1.171 29.167 30.300 0.063 0.000 0.896 122 R HN 0.390 nan 8.270 nan 0.000 0.464 123 H N 0.189 119.263 119.070 0.007 0.000 2.539 123 H HA 0.283 4.839 4.556 0.000 0.000 0.269 123 H C 0.130 175.463 175.328 0.008 0.000 0.980 123 H CA -0.544 55.508 56.048 0.007 0.000 1.152 123 H CB 0.398 30.164 29.762 0.006 0.000 1.407 123 H HN 0.065 nan 8.280 nan 0.000 0.564 124 I N 1.801 122.446 120.570 0.126 0.000 2.365 124 I HA -0.028 4.142 4.170 0.000 0.000 0.291 124 I C 1.491 177.639 176.117 0.052 0.000 1.004 124 I CA -0.058 61.286 61.300 0.074 0.000 1.311 124 I CB 1.782 39.817 38.000 0.057 0.000 1.401 124 I HN 0.197 nan 8.210 nan 0.000 0.491 125 T N 0.172 114.748 114.554 0.036 0.000 3.040 125 T HA 0.151 4.501 4.350 0.000 0.000 0.252 125 T C 0.505 175.217 174.700 0.020 0.000 1.064 125 T CA 0.171 62.285 62.100 0.024 0.000 1.110 125 T CB 0.167 69.043 68.868 0.013 0.000 0.921 125 T HN 0.628 nan 8.240 nan 0.000 0.480 126 S N 0.137 115.849 115.700 0.021 0.000 2.547 126 S HA 0.692 5.162 4.470 0.000 0.000 0.270 126 S C -1.911 172.700 174.600 0.017 0.000 1.150 126 S CA -1.091 57.118 58.200 0.016 0.000 0.850 126 S CB 1.965 65.171 63.200 0.009 0.000 1.118 126 S HN 0.311 nan 8.310 nan 0.000 0.461 127 L N 1.158 122.389 121.223 0.013 0.000 2.406 127 L HA 0.642 4.982 4.340 0.000 0.000 0.272 127 L C -0.685 176.182 176.870 -0.005 0.000 0.980 127 L CA -0.163 54.683 54.840 0.010 0.000 0.831 127 L CB 1.727 43.798 42.059 0.020 0.000 1.253 127 L HN 0.969 nan 8.230 nan 0.000 0.406 128 E N 3.545 123.739 120.200 -0.009 0.000 2.134 128 E HA 0.509 4.859 4.350 0.000 0.000 0.278 128 E C -1.449 175.132 176.600 -0.033 0.000 0.959 128 E CA -0.647 55.742 56.400 -0.018 0.000 0.783 128 E CB 1.432 31.124 29.700 -0.013 0.000 1.095 128 E HN 0.490 nan 8.360 nan 0.000 0.399 129 V N 6.571 126.456 119.914 -0.048 0.000 2.294 129 V HA 0.250 4.370 4.120 0.000 0.000 0.272 129 V C -0.346 175.715 176.094 -0.054 0.000 1.027 129 V CA -0.663 61.594 62.300 -0.072 0.000 0.823 129 V CB 0.378 32.134 31.823 -0.112 0.000 1.030 129 V HN 0.569 nan 8.190 nan 0.000 0.457 130 I N 4.434 124.978 120.570 -0.042 0.000 2.342 130 I HA 0.310 4.481 4.170 0.000 0.000 0.291 130 I C 0.499 176.598 176.117 -0.029 0.000 1.010 130 I CA -0.136 61.147 61.300 -0.030 0.000 1.308 130 I CB 0.780 38.768 38.000 -0.019 0.000 1.400 130 I HN 0.460 nan 8.210 nan 0.000 0.488 131 K N 5.106 125.491 120.400 -0.024 0.000 2.401 131 K HA 0.486 4.806 4.320 0.000 0.000 0.278 131 K C 0.025 176.620 176.600 -0.007 0.000 1.018 131 K CA -0.479 55.796 56.287 -0.020 0.000 0.981 131 K CB 0.601 33.092 32.500 -0.015 0.000 0.933 131 K HN 0.797 nan 8.250 nan 0.000 0.477 132 A N 3.129 125.946 122.820 -0.005 0.000 2.540 132 A HA 0.323 4.643 4.320 0.000 0.000 0.239 132 A C 0.412 178.005 177.584 0.015 0.000 1.061 132 A CA 0.604 52.644 52.037 0.005 0.000 0.758 132 A CB 0.191 19.194 19.000 0.004 0.000 0.991 132 A HN 0.896 nan 8.150 nan 0.000 0.502 133 G N 1.494 110.312 108.800 0.030 0.000 3.211 133 G HA2 0.589 4.549 3.960 0.000 0.000 0.262 133 G HA3 0.589 4.549 3.960 0.000 0.000 0.262 133 G C -2.134 172.801 174.900 0.058 0.000 1.352 133 G CA -0.806 44.323 45.100 0.049 0.000 1.004 133 G HN 0.385 nan 8.290 nan 0.000 0.559 134 P HA -0.048 nan 4.420 nan 0.000 0.210 134 P C 1.193 178.474 177.300 -0.031 0.000 1.191 134 P CA 1.397 64.499 63.100 0.003 0.000 0.917 134 P CB -0.047 31.634 31.700 -0.031 0.000 0.778 135 H N -2.265 116.803 119.070 -0.003 0.000 2.518 135 H HA -0.020 4.536 4.556 0.000 0.000 0.294 135 H C 0.471 175.798 175.328 -0.002 0.000 1.083 135 H CA 0.264 56.310 56.048 -0.002 0.000 1.264 135 H CB -0.904 28.857 29.762 -0.002 0.000 1.370 135 H HN 0.142 nan 8.280 nan 0.000 0.560 136 c N 0.907 119.571 118.600 0.106 0.000 2.383 136 c HA 0.268 4.838 4.570 0.000 0.000 0.330 136 c C -1.563 172.545 174.090 0.031 0.000 1.168 136 c CA -1.899 54.464 56.329 0.056 0.000 1.374 136 c CB 0.841 43.381 42.510 0.049 0.000 2.014 136 c HN 0.196 nan 8.230 nan 0.000 0.439 137 P HA -0.000 nan 4.420 nan 0.000 0.221 137 P C 0.515 177.820 177.300 0.009 0.000 1.145 137 P CA 1.319 64.425 63.100 0.009 0.000 0.795 137 P CB 0.242 31.945 31.700 0.005 0.000 0.775 138 T N -2.069 112.491 114.554 0.011 0.000 2.901 138 T HA 0.696 5.046 4.350 0.000 0.000 0.293 138 T C -0.900 173.803 174.700 0.004 0.000 1.084 138 T CA -0.945 61.160 62.100 0.008 0.000 1.008 138 T CB 1.020 69.894 68.868 0.010 0.000 1.170 138 T HN -0.142 nan 8.240 nan 0.000 0.509 139 A N 1.988 124.806 122.820 -0.003 0.000 2.406 139 A HA 0.599 4.919 4.320 0.000 0.000 0.243 139 A C -0.279 177.297 177.584 -0.013 0.000 1.082 139 A CA -0.106 51.922 52.037 -0.015 0.000 0.786 139 A CB 0.159 19.140 19.000 -0.032 0.000 1.029 139 A HN 0.799 nan 8.150 nan 0.000 0.495 140 Q N 0.095 119.882 119.800 -0.022 0.000 2.372 140 Q HA 0.553 4.893 4.340 0.000 0.000 0.273 140 Q C -1.595 174.389 176.000 -0.026 0.000 1.078 140 Q CA -0.471 55.323 55.803 -0.014 0.000 0.806 140 Q CB 2.357 31.091 28.738 -0.006 0.000 1.332 140 Q HN 0.618 nan 8.270 nan 0.000 0.435 141 L N 3.578 124.794 121.223 -0.012 0.000 2.337 141 L HA 0.423 4.763 4.340 0.000 0.000 0.269 141 L C -0.807 176.066 176.870 0.005 0.000 1.018 141 L CA -0.694 54.139 54.840 -0.011 0.000 0.876 141 L CB 0.722 42.789 42.059 0.012 0.000 1.236 141 L HN 0.492 nan 8.230 nan 0.000 0.436 142 I N 2.849 123.419 120.570 -0.001 0.000 2.352 142 I HA 0.345 4.515 4.170 0.000 0.000 0.290 142 I C 0.650 176.773 176.117 0.010 0.000 1.036 142 I CA -0.009 61.294 61.300 0.005 0.000 1.336 142 I CB 1.287 39.287 38.000 -0.000 0.000 1.407 142 I HN 0.456 nan 8.210 nan 0.000 0.497 143 A N 5.403 128.234 122.820 0.018 0.000 2.318 143 A HA 0.707 5.027 4.320 0.000 0.000 0.324 143 A C 0.012 177.609 177.584 0.022 0.000 1.170 143 A CA -0.419 51.632 52.037 0.024 0.000 0.810 143 A CB 0.867 19.887 19.000 0.033 0.000 1.198 143 A HN 0.658 nan 8.150 nan 0.000 0.484 144 T N 3.356 117.923 114.554 0.021 0.000 2.771 144 T HA 0.516 4.866 4.350 0.000 0.000 0.281 144 T C -0.193 174.522 174.700 0.025 0.000 0.982 144 T CA -0.194 61.917 62.100 0.018 0.000 0.978 144 T CB 0.426 69.301 68.868 0.011 0.000 0.930 144 T HN 0.380 nan 8.240 nan 0.000 0.447 145 L N 2.661 123.900 121.223 0.025 0.000 2.448 145 L HA 0.536 4.876 4.340 0.000 0.000 0.258 145 L C 1.890 178.764 176.870 0.007 0.000 1.104 145 L CA -0.353 54.507 54.840 0.033 0.000 0.800 145 L CB 0.342 42.429 42.059 0.046 0.000 1.241 145 L HN 0.558 nan 8.230 nan 0.000 0.472 146 K N 0.644 121.037 120.400 -0.012 0.000 2.113 146 K HA -0.197 4.123 4.320 0.000 0.000 0.208 146 K C 0.958 177.530 176.600 -0.047 0.000 1.047 146 K CA 1.843 58.102 56.287 -0.046 0.000 0.928 146 K CB 0.016 32.447 32.500 -0.116 0.000 0.716 146 K HN 0.783 nan 8.250 nan 0.000 0.446 147 N N -1.192 117.480 118.700 -0.047 0.000 2.370 147 N HA 0.083 4.823 4.740 0.000 0.000 0.198 147 N C 0.767 176.267 175.510 -0.018 0.000 1.156 147 N CA 0.651 53.679 53.050 -0.036 0.000 0.839 147 N CB 0.742 39.207 38.487 -0.037 0.000 0.989 147 N HN 0.262 nan 8.380 nan 0.000 0.468 148 G N -1.313 107.481 108.800 -0.012 0.000 2.199 148 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 148 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 148 G C 0.240 175.140 174.900 0.000 0.000 0.982 148 G CA 0.344 45.441 45.100 -0.005 0.000 0.632 148 G HN 0.452 nan 8.290 nan 0.000 0.529 149 S N 0.302 116.004 115.700 0.003 0.000 2.580 149 S HA 0.523 4.993 4.470 0.000 0.000 0.266 149 S C 0.416 175.023 174.600 0.011 0.000 1.354 149 S CA 0.358 58.563 58.200 0.008 0.000 1.008 149 S CB 1.038 64.245 63.200 0.012 0.000 0.898 149 S HN 0.510 nan 8.310 nan 0.000 0.555 150 K N 1.005 121.412 120.400 0.012 0.000 2.426 150 K HA 0.698 5.018 4.320 0.000 0.000 0.251 150 K C -0.809 175.800 176.600 0.015 0.000 0.941 150 K CA -0.566 55.728 56.287 0.012 0.000 0.808 150 K CB 1.640 34.145 32.500 0.008 0.000 1.265 150 K HN 0.642 nan 8.250 nan 0.000 0.432 151 I N -2.452 118.128 120.570 0.017 0.000 3.004 151 I HA 0.511 4.681 4.170 0.000 0.000 0.305 151 I C -1.118 175.010 176.117 0.018 0.000 1.312 151 I CA -1.055 60.256 61.300 0.018 0.000 0.992 151 I CB 1.925 39.938 38.000 0.022 0.000 1.282 151 I HN 0.469 nan 8.210 nan 0.000 0.449 152 c N 3.851 122.462 118.600 0.018 0.000 2.330 152 c HA 0.710 5.280 4.570 0.000 0.000 0.344 152 c C 0.044 174.149 174.090 0.026 0.000 1.273 152 c CA -0.296 56.045 56.329 0.019 0.000 1.879 152 c CB 0.589 43.109 42.510 0.016 0.000 2.376 152 c HN 0.446 nan 8.230 nan 0.000 0.534 153 L N 2.908 124.150 121.223 0.033 0.000 2.360 153 L HA 0.408 4.748 4.340 0.000 0.000 0.271 153 L C 0.240 177.142 176.870 0.053 0.000 1.057 153 L CA 0.200 55.067 54.840 0.046 0.000 0.803 153 L CB 0.538 42.635 42.059 0.064 0.000 1.207 153 L HN 0.578 nan 8.230 nan 0.000 0.445 154 D N 1.481 121.913 120.400 0.053 0.000 2.455 154 D HA 0.075 4.715 4.640 0.000 0.000 0.241 154 D C 0.247 176.603 176.300 0.093 0.000 1.138 154 D CA -0.063 53.969 54.000 0.054 0.000 0.877 154 D CB 0.767 41.590 40.800 0.037 0.000 1.187 154 D HN 0.151 nan 8.370 nan 0.000 0.451 155 L N 2.634 123.912 121.223 0.092 0.000 2.803 155 L HA 0.022 4.362 4.340 0.000 0.000 0.241 155 L C 0.711 177.680 176.870 0.165 0.000 1.404 155 L CA 0.510 55.438 54.840 0.146 0.000 1.211 155 L CB -1.022 41.092 42.059 0.092 0.000 1.585 155 L HN 0.296 nan 8.230 nan 0.000 0.430 156 Q N 0.077 119.952 119.800 0.124 0.000 2.372 156 Q HA 0.378 4.718 4.340 0.000 0.000 0.259 156 Q C 1.053 176.963 176.000 -0.151 0.000 0.993 156 Q CA 0.158 55.974 55.803 0.021 0.000 0.854 156 Q CB 1.655 30.387 28.738 -0.009 0.000 1.231 156 Q HN 0.408 nan 8.270 nan 0.000 0.462 157 A N 6.622 129.311 122.820 -0.219 0.000 1.906 157 A HA -0.220 4.100 4.320 0.000 0.000 0.222 157 A C -0.804 176.359 177.584 -0.703 0.000 1.282 157 A CA 2.137 53.796 52.037 -0.630 0.000 0.675 157 A CB -1.809 17.052 19.000 -0.230 0.000 0.838 157 A HN 0.770 nan 8.150 nan 0.000 0.469 158 P HA -0.150 nan 4.420 nan 0.000 0.216 158 P C 1.670 178.819 177.300 -0.250 0.000 1.153 158 P CA 1.252 64.204 63.100 -0.246 0.000 0.858 158 P CB -0.101 31.515 31.700 -0.139 0.000 0.789 159 L N -0.061 121.025 121.223 -0.228 0.000 1.937 159 L HA -0.193 4.147 4.340 0.000 0.000 0.213 159 L C 2.518 179.327 176.870 -0.101 0.000 1.077 159 L CA 1.823 56.589 54.840 -0.124 0.000 0.758 159 L CB -1.984 40.047 42.059 -0.047 0.000 0.888 159 L HN 0.095 nan 8.230 nan 0.000 0.433 160 Y N -1.052 119.248 120.300 -0.000 0.000 2.384 160 Y HA -0.179 4.371 4.550 0.000 0.000 0.289 160 Y C 2.236 178.137 175.900 0.001 0.000 1.152 160 Y CA 1.446 59.547 58.100 0.001 0.000 1.258 160 Y CB -0.812 37.650 38.460 0.002 0.000 0.979 160 Y HN 0.204 nan 8.280 nan 0.000 0.549 161 K N 1.108 121.354 120.400 -0.256 0.000 1.984 161 K HA -0.178 4.142 4.320 0.000 0.000 0.209 161 K C 2.130 178.722 176.600 -0.014 0.000 1.046 161 K CA 1.830 58.069 56.287 -0.079 0.000 0.934 161 K CB -0.197 32.166 32.500 -0.228 0.000 0.717 161 K HN 0.350 nan 8.250 nan 0.000 0.438 162 K N 1.338 121.703 120.400 -0.059 0.000 2.281 162 K HA -0.112 4.208 4.320 0.000 0.000 0.203 162 K C 1.647 178.251 176.600 0.007 0.000 1.046 162 K CA 1.343 57.615 56.287 -0.026 0.000 0.938 162 K CB -0.134 32.342 32.500 -0.041 0.000 0.737 162 K HN 0.138 nan 8.250 nan 0.000 0.458 163 I N 0.311 120.900 120.570 0.031 0.000 2.296 163 I HA -0.119 4.051 4.170 0.000 0.000 0.242 163 I C 2.142 178.297 176.117 0.062 0.000 1.087 163 I CA 0.837 62.167 61.300 0.051 0.000 1.393 163 I CB -0.117 37.927 38.000 0.072 0.000 1.093 163 I HN 0.099 nan 8.210 nan 0.000 0.421 164 I N 0.711 121.338 120.570 0.095 0.000 2.423 164 I HA -0.272 3.898 4.170 0.000 0.000 0.254 164 I C 2.211 178.360 176.117 0.054 0.000 1.151 164 I CA 1.124 62.472 61.300 0.081 0.000 1.421 164 I CB -0.261 37.804 38.000 0.110 0.000 1.079 164 I HN 0.122 nan 8.210 nan 0.000 0.431 165 K N 0.844 121.273 120.400 0.047 0.000 2.228 165 K HA -0.073 4.247 4.320 0.000 0.000 0.202 165 K C 1.945 178.559 176.600 0.023 0.000 1.051 165 K CA 0.983 57.288 56.287 0.031 0.000 0.960 165 K CB -0.084 32.429 32.500 0.022 0.000 0.743 165 K HN 0.119 nan 8.250 nan 0.000 0.458 166 K N -0.436 119.979 120.400 0.024 0.000 2.243 166 K HA 0.022 4.343 4.320 0.000 0.000 0.201 166 K C 1.362 177.976 176.600 0.024 0.000 1.051 166 K CA 0.388 56.687 56.287 0.020 0.000 0.970 166 K CB 0.181 32.691 32.500 0.018 0.000 0.755 166 K HN -0.066 nan 8.250 nan 0.000 0.465 167 L N 0.558 121.798 121.223 0.028 0.000 2.095 167 L HA -0.034 4.306 4.340 0.000 0.000 0.204 167 L C 1.652 178.535 176.870 0.022 0.000 1.080 167 L CA 1.241 56.097 54.840 0.026 0.000 0.759 167 L CB -0.330 41.747 42.059 0.030 0.000 0.914 167 L HN 0.155 nan 8.230 nan 0.000 0.439 168 L N -0.788 120.449 121.223 0.022 0.000 2.591 168 L HA 0.073 4.413 4.340 0.000 0.000 0.228 168 L C 1.774 178.653 176.870 0.016 0.000 1.133 168 L CA 0.799 55.650 54.840 0.018 0.000 0.880 168 L CB -0.368 41.703 42.059 0.020 0.000 1.033 168 L HN 0.291 nan 8.230 nan 0.000 0.450 169 E N -0.496 119.713 120.200 0.016 0.000 2.548 169 E HA 0.100 4.450 4.350 0.000 0.000 0.206 169 E C 0.480 177.087 176.600 0.012 0.000 1.005 169 E CA 0.088 56.496 56.400 0.013 0.000 0.951 169 E CB 0.404 30.111 29.700 0.012 0.000 1.035 169 E HN 0.409 nan 8.360 nan 0.000 0.470 170 S N 0.000 115.708 115.700 0.013 0.000 0.000 170 S HA 0.000 4.470 4.470 0.000 0.000 0.000 170 S CA 0.000 58.208 58.200 0.013 0.000 0.000 170 S CB 0.000 63.208 63.200 0.013 0.000 0.000 170 S HN 0.000 nan 8.310 nan 0.000 0.000