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 2zp2_1_A DATA FIRST_RESID 100 DATA SEQUENCE RIVEIPVCYG GEFGPDLEEV AKINQLSPEE VIDIHTNGEY VVYMLGXXPG DATA SEQUENCE FPFLGGMSKR IAAPRKSSPR PSIPAGSVGI AGLQTGVYPI STPGGWQLIG DATA SEQUENCE KTPLAXXXXX XXXXTLLRAG DIVKFVRISE KD 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 100 R HA 0.000 nan 4.340 nan 0.000 0.208 100 R C 0.000 176.287 176.300 -0.021 0.000 0.893 100 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 100 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 101 I N 1.243 121.799 120.570 -0.024 0.000 2.692 101 I HA 0.381 4.535 4.170 -0.028 0.000 0.284 101 I C 0.290 176.384 176.117 -0.037 0.000 1.159 101 I CA -0.227 61.054 61.300 -0.033 0.000 1.423 101 I CB 1.835 39.816 38.000 -0.031 0.000 1.380 101 I HN 0.349 nan 8.210 nan 0.000 0.580 102 V N 5.263 125.145 119.914 -0.054 0.000 2.398 102 V HA 0.307 4.411 4.120 -0.028 0.000 0.282 102 V C 0.247 176.298 176.094 -0.072 0.000 1.014 102 V CA -0.640 61.626 62.300 -0.057 0.000 0.838 102 V CB 1.278 33.062 31.823 -0.064 0.000 1.018 102 V HN 0.830 nan 8.190 nan 0.000 0.432 103 E N 5.790 125.964 120.200 -0.044 0.000 2.003 103 E HA 0.493 4.826 4.350 -0.028 0.000 0.279 103 E C -0.296 176.298 176.600 -0.009 0.000 1.132 103 E CA -0.194 56.188 56.400 -0.030 0.000 0.888 103 E CB 0.568 30.265 29.700 -0.005 0.000 1.056 103 E HN 0.718 nan 8.360 nan 0.000 0.399 104 I N 5.200 125.763 120.570 -0.012 0.000 2.337 104 I HA 0.236 4.389 4.170 -0.028 0.000 0.291 104 I C -2.050 174.164 176.117 0.162 0.000 1.046 104 I CA -1.916 59.430 61.300 0.077 0.000 1.324 104 I CB 1.825 39.906 38.000 0.134 0.000 1.409 104 I HN 0.411 nan 8.210 nan 0.000 0.494 105 P HA 0.192 nan 4.420 nan 0.000 0.293 105 P C -0.880 176.425 177.300 0.009 0.000 1.313 105 P CA -0.272 62.870 63.100 0.069 0.000 0.787 105 P CB 1.644 33.358 31.700 0.023 0.000 0.910 106 V N 4.171 124.066 119.914 -0.032 0.000 2.686 106 V HA 0.392 4.495 4.120 -0.028 0.000 0.306 106 V C -0.629 175.240 176.094 -0.376 0.000 1.065 106 V CA -0.880 61.256 62.300 -0.274 0.000 0.894 106 V CB 1.416 32.955 31.823 -0.475 0.000 1.004 106 V HN 0.622 nan 8.190 nan 0.000 0.424 107 C N 6.616 125.650 119.300 -0.444 0.000 2.653 107 C HA 0.545 4.988 4.460 -0.028 0.000 0.421 107 C C -0.271 174.468 174.990 -0.419 0.000 1.334 107 C CA 0.174 58.919 59.018 -0.454 0.000 1.885 107 C CB -0.925 26.221 27.740 -0.990 0.000 2.645 107 C HN 0.867 nan 8.230 nan 0.000 0.601 108 Y N 3.326 123.575 120.300 -0.085 0.000 2.377 108 Y HA 0.581 5.119 4.550 -0.020 0.000 0.339 108 Y C 0.934 176.875 175.900 0.068 0.000 1.011 108 Y CA 1.070 59.161 58.100 -0.015 0.000 1.093 108 Y CB 1.492 39.938 38.460 -0.023 0.000 1.201 108 Y HN 1.188 nan 8.280 nan 0.000 0.455 109 G N 1.247 110.185 108.800 0.230 0.000 2.752 109 G HA2 0.226 4.169 3.960 -0.028 0.000 0.234 109 G HA3 0.226 4.169 3.960 -0.028 0.000 0.234 109 G C 0.443 175.462 174.900 0.197 0.000 1.367 109 G CA -0.152 45.052 45.100 0.174 0.000 0.879 109 G HN 1.789 nan 8.290 nan 0.000 0.563 110 G N -2.369 106.498 108.800 0.112 0.000 2.547 110 G HA2 0.223 4.166 3.960 -0.028 0.000 0.271 110 G HA3 0.223 4.166 3.960 -0.028 0.000 0.271 110 G C 1.392 176.270 174.900 -0.037 0.000 1.209 110 G CA 2.594 47.727 45.100 0.053 0.000 0.959 110 G HN 2.536 nan 8.290 nan 0.000 0.563 111 E N -0.735 119.344 120.200 -0.202 0.000 2.204 111 E HA 0.172 4.506 4.350 -0.028 0.000 0.194 111 E C 2.317 178.722 176.600 -0.325 0.000 0.989 111 E CA 2.194 58.399 56.400 -0.326 0.000 0.824 111 E CB -0.409 28.999 29.700 -0.487 0.000 0.756 111 E HN 0.692 nan 8.360 nan 0.000 0.477 112 F N 0.456 120.389 119.950 -0.029 0.000 2.163 112 F HA 0.224 4.732 4.527 -0.031 0.000 0.297 112 F C 2.135 177.904 175.800 -0.053 0.000 1.094 112 F CA 1.035 59.005 58.000 -0.049 0.000 1.290 112 F CB -0.068 38.894 39.000 -0.063 0.000 1.017 112 F HN 0.261 nan 8.300 nan 0.000 0.483 113 G N -0.186 108.703 108.800 0.149 0.000 4.373 113 G HA2 0.339 4.282 3.960 -0.028 0.000 0.337 113 G HA3 0.339 4.282 3.960 -0.028 0.000 0.337 113 G C -2.061 172.865 174.900 0.043 0.000 1.442 113 G CA -1.045 44.102 45.100 0.078 0.000 1.150 113 G HN -0.032 nan 8.290 nan 0.000 0.517 114 P HA -0.140 nan 4.420 nan 0.000 0.218 114 P C 0.523 177.829 177.300 0.010 0.000 1.150 114 P CA 1.289 64.389 63.100 -0.000 0.000 0.841 114 P CB 0.377 32.070 31.700 -0.012 0.000 0.784 115 D N -2.238 118.174 120.400 0.020 0.000 2.593 115 D HA 0.116 4.739 4.640 -0.028 0.000 0.241 115 D C 1.371 177.683 176.300 0.020 0.000 1.257 115 D CA -0.243 53.769 54.000 0.019 0.000 0.828 115 D CB -0.330 40.483 40.800 0.022 0.000 1.049 115 D HN 0.153 nan 8.370 nan 0.000 0.490 116 L N 0.852 122.093 121.223 0.029 0.000 2.217 116 L HA -0.170 4.153 4.340 -0.028 0.000 0.211 116 L C 2.380 179.261 176.870 0.019 0.000 1.107 116 L CA 1.684 56.542 54.840 0.030 0.000 0.783 116 L CB 0.039 42.132 42.059 0.056 0.000 0.919 116 L HN 0.114 nan 8.230 nan 0.000 0.442 117 E N 0.149 120.359 120.200 0.018 0.000 2.072 117 E HA -0.224 4.109 4.350 -0.028 0.000 0.191 117 E C 2.005 178.610 176.600 0.008 0.000 0.985 117 E CA 1.457 57.865 56.400 0.012 0.000 0.801 117 E CB -0.966 28.740 29.700 0.011 0.000 0.750 117 E HN 0.698 nan 8.360 nan 0.000 0.452 118 E N 0.372 120.577 120.200 0.008 0.000 2.031 118 E HA -0.051 4.282 4.350 -0.028 0.000 0.193 118 E C 2.495 179.098 176.600 0.004 0.000 0.994 118 E CA 1.385 57.788 56.400 0.006 0.000 0.800 118 E CB -1.228 28.476 29.700 0.007 0.000 0.752 118 E HN 0.393 nan 8.360 nan 0.000 0.447 119 V N 1.306 121.222 119.914 0.004 0.000 2.250 119 V HA -0.273 3.830 4.120 -0.028 0.000 0.250 119 V C 2.948 179.043 176.094 0.002 0.000 1.060 119 V CA 2.539 64.839 62.300 0.001 0.000 1.030 119 V CB -1.036 30.785 31.823 -0.004 0.000 0.643 119 V HN 0.711 nan 8.190 nan 0.000 0.445 120 A N -0.112 122.710 122.820 0.003 0.000 1.877 120 A HA -0.229 4.074 4.320 -0.028 0.000 0.216 120 A C 2.448 180.035 177.584 0.004 0.000 1.186 120 A CA 3.060 55.099 52.037 0.003 0.000 0.620 120 A CB -0.886 18.115 19.000 0.003 0.000 0.822 120 A HN 0.558 nan 8.150 nan 0.000 0.443 121 K N 0.225 120.627 120.400 0.004 0.000 1.977 121 K HA -0.145 4.158 4.320 -0.028 0.000 0.218 121 K C 1.897 178.499 176.600 0.004 0.000 1.051 121 K CA 1.763 58.053 56.287 0.004 0.000 0.953 121 K CB -1.426 31.077 32.500 0.004 0.000 0.727 121 K HN 0.512 nan 8.250 nan 0.000 0.445 122 I N 1.605 122.177 120.570 0.003 0.000 2.103 122 I HA -0.330 3.824 4.170 -0.028 0.000 0.241 122 I C 1.073 177.192 176.117 0.004 0.000 1.036 122 I CA 1.713 63.014 61.300 0.003 0.000 1.300 122 I CB -0.348 37.653 38.000 0.001 0.000 1.010 122 I HN 0.482 nan 8.210 nan 0.000 0.406 123 N N 2.037 120.740 118.700 0.005 0.000 2.843 123 N HA 0.084 4.808 4.740 -0.028 0.000 0.284 123 N C 0.508 176.022 175.510 0.007 0.000 1.274 123 N CA 0.607 53.661 53.050 0.007 0.000 1.045 123 N CB 0.314 38.807 38.487 0.011 0.000 1.370 123 N HN 0.438 nan 8.380 nan 0.000 0.525 124 Q N 0.081 119.884 119.800 0.005 0.000 2.368 124 Q HA -0.193 4.130 4.340 -0.028 0.000 0.352 124 Q C -0.439 175.564 176.000 0.005 0.000 1.301 124 Q CA 1.197 57.002 55.803 0.005 0.000 1.059 124 Q CB -2.213 26.527 28.738 0.004 0.000 1.281 124 Q HN 0.590 nan 8.270 nan 0.000 0.406 125 L N -0.724 120.502 121.223 0.005 0.000 2.341 125 L HA 0.775 5.099 4.340 -0.028 0.000 0.254 125 L C 0.529 177.401 176.870 0.003 0.000 1.040 125 L CA -0.637 54.206 54.840 0.004 0.000 0.837 125 L CB 2.491 44.553 42.059 0.005 0.000 1.425 125 L HN 0.483 nan 8.230 nan 0.000 0.414 126 S N -0.483 115.217 115.700 0.001 0.000 2.617 126 S HA 0.421 4.875 4.470 -0.028 0.000 0.283 126 S C -2.083 172.515 174.600 -0.003 0.000 1.189 126 S CA -1.284 56.916 58.200 0.000 0.000 1.036 126 S CB 1.395 64.595 63.200 -0.000 0.000 1.014 126 S HN 0.433 nan 8.310 nan 0.000 0.522 127 P HA -0.124 nan 4.420 nan 0.000 0.216 127 P C 1.469 178.759 177.300 -0.018 0.000 1.150 127 P CA 2.205 65.304 63.100 -0.001 0.000 0.843 127 P CB -0.350 31.358 31.700 0.014 0.000 0.787 128 E N 0.037 120.229 120.200 -0.013 0.000 2.208 128 E HA -0.130 4.203 4.350 -0.028 0.000 0.193 128 E C 2.074 178.652 176.600 -0.036 0.000 0.988 128 E CA 1.707 58.093 56.400 -0.024 0.000 0.828 128 E CB -1.574 28.121 29.700 -0.009 0.000 0.763 128 E HN 0.483 nan 8.360 nan 0.000 0.478 129 E N 0.203 120.389 120.200 -0.024 0.000 2.076 129 E HA 0.056 4.389 4.350 -0.028 0.000 0.190 129 E C 2.425 179.009 176.600 -0.027 0.000 0.979 129 E CA 1.010 57.398 56.400 -0.020 0.000 0.807 129 E CB -0.939 28.757 29.700 -0.007 0.000 0.761 129 E HN 0.402 nan 8.360 nan 0.000 0.454 130 V N 1.172 121.068 119.914 -0.030 0.000 2.380 130 V HA -0.291 3.812 4.120 -0.028 0.000 0.251 130 V C 2.624 178.664 176.094 -0.090 0.000 1.063 130 V CA 1.963 64.243 62.300 -0.033 0.000 1.055 130 V CB -0.596 31.209 31.823 -0.030 0.000 0.657 130 V HN 0.570 nan 8.190 nan 0.000 0.455 131 I N 1.293 121.754 120.570 -0.182 0.000 2.076 131 I HA -0.245 3.908 4.170 -0.028 0.000 0.237 131 I C 2.345 178.295 176.117 -0.278 0.000 1.059 131 I CA 2.205 63.243 61.300 -0.437 0.000 1.317 131 I CB -0.716 37.012 38.000 -0.454 0.000 1.037 131 I HN 0.503 nan 8.210 nan 0.000 0.398 132 D N 0.977 121.294 120.400 -0.139 0.000 2.371 132 D HA -0.114 4.510 4.640 -0.028 0.000 0.221 132 D C 1.955 178.257 176.300 0.004 0.000 0.986 132 D CA 0.720 54.688 54.000 -0.054 0.000 0.899 132 D CB -0.004 40.776 40.800 -0.034 0.000 0.902 132 D HN 0.280 nan 8.370 nan 0.000 0.530 133 I N 1.204 121.786 120.570 0.020 0.000 2.193 133 I HA -0.192 3.961 4.170 -0.028 0.000 0.240 133 I C 2.525 178.733 176.117 0.151 0.000 1.084 133 I CA 0.924 62.264 61.300 0.068 0.000 1.365 133 I CB -1.432 36.609 38.000 0.069 0.000 1.064 133 I HN 0.224 nan 8.210 nan 0.000 0.410 134 H N 1.136 120.249 119.070 0.071 0.000 2.319 134 H HA -0.154 4.383 4.556 -0.032 0.000 0.299 134 H C 1.872 177.409 175.328 0.348 0.000 1.092 134 H CA 2.237 58.414 56.048 0.214 0.000 1.302 134 H CB 0.402 30.214 29.762 0.084 0.000 1.373 134 H HN 0.250 nan 8.280 nan 0.000 0.497 135 T N -0.265 114.419 114.554 0.216 0.000 2.995 135 T HA -0.101 4.232 4.350 -0.028 0.000 0.269 135 T C 2.026 176.803 174.700 0.130 0.000 1.091 135 T CA 0.961 63.188 62.100 0.213 0.000 1.128 135 T CB -0.627 68.316 68.868 0.126 0.000 0.891 135 T HN 0.612 nan 8.240 nan 0.000 0.492 136 N N 1.420 120.168 118.700 0.079 0.000 2.453 136 N HA 0.211 4.934 4.740 -0.028 0.000 0.183 136 N C 1.173 176.653 175.510 -0.050 0.000 1.041 136 N CA 0.786 53.847 53.050 0.018 0.000 0.900 136 N CB -0.505 37.989 38.487 0.013 0.000 0.961 136 N HN 0.554 nan 8.380 nan 0.000 0.443 137 G N -1.120 107.632 108.800 -0.081 0.000 2.616 137 G HA2 0.454 4.397 3.960 -0.028 0.000 0.268 137 G HA3 0.454 4.397 3.960 -0.028 0.000 0.268 137 G C -0.584 173.920 174.900 -0.660 0.000 1.213 137 G CA -0.256 44.560 45.100 -0.472 0.000 0.926 137 G HN 0.476 nan 8.290 nan 0.000 0.523 138 E N -0.445 119.217 120.200 -0.896 0.000 2.343 138 E HA 0.359 4.692 4.350 -0.028 0.000 0.260 138 E C -1.728 174.568 176.600 -0.506 0.000 0.908 138 E CA -0.532 55.551 56.400 -0.528 0.000 0.814 138 E CB 1.035 30.578 29.700 -0.261 0.000 1.302 138 E HN 0.423 nan 8.360 nan 0.000 0.408 139 Y N 2.094 122.353 120.300 -0.068 0.000 2.328 139 Y HA 0.349 4.886 4.550 -0.022 0.000 0.337 139 Y C -0.017 175.879 175.900 -0.007 0.000 0.966 139 Y CA -0.955 57.132 58.100 -0.022 0.000 1.136 139 Y CB 1.526 39.958 38.460 -0.047 0.000 1.170 139 Y HN 0.183 nan 8.280 nan 0.000 0.470 140 V N 5.071 125.089 119.914 0.173 0.000 2.455 140 V HA 0.137 4.240 4.120 -0.028 0.000 0.273 140 V C 0.145 176.377 176.094 0.231 0.000 1.045 140 V CA -0.797 61.590 62.300 0.145 0.000 0.976 140 V CB 0.833 32.718 31.823 0.104 0.000 0.993 140 V HN 0.532 nan 8.190 nan 0.000 0.475 141 V N 7.430 127.439 119.914 0.158 0.000 2.572 141 V HA 0.281 4.384 4.120 -0.028 0.000 0.291 141 V C -0.183 176.055 176.094 0.239 0.000 1.039 141 V CA 0.139 62.523 62.300 0.141 0.000 1.055 141 V CB 0.083 31.924 31.823 0.030 0.000 0.969 141 V HN 0.888 nan 8.190 nan 0.000 0.482 142 Y N 3.601 123.974 120.300 0.121 0.000 2.705 142 Y HA 0.923 5.464 4.550 -0.016 0.000 0.332 142 Y C -0.772 175.263 175.900 0.224 0.000 1.157 142 Y CA -1.690 56.488 58.100 0.129 0.000 1.091 142 Y CB 1.858 40.378 38.460 0.101 0.000 1.301 142 Y HN 0.463 nan 8.280 nan 0.000 0.488 143 M N 2.489 122.228 119.600 0.232 0.000 2.664 143 M HA 0.679 5.142 4.480 -0.028 0.000 0.279 143 M C -1.752 174.672 176.300 0.207 0.000 1.275 143 M CA -0.753 54.688 55.300 0.236 0.000 0.829 143 M CB 3.155 35.868 32.600 0.189 0.000 1.727 143 M HN 0.671 nan 8.290 nan 0.000 0.459 144 L N -0.764 120.546 121.223 0.146 0.000 2.518 144 L HA 1.007 5.330 4.340 -0.028 0.000 0.257 144 L C -0.150 176.775 176.870 0.092 0.000 0.980 144 L CA -0.693 54.194 54.840 0.079 0.000 0.837 144 L CB 0.702 42.760 42.059 -0.002 0.000 1.410 144 L HN 0.876 nan 8.230 nan 0.000 0.410 149 G N 0.469 109.325 108.800 0.094 0.000 2.134 149 G HA2 -0.146 3.797 3.960 -0.028 0.000 0.209 149 G HA3 -0.146 3.797 3.960 -0.028 0.000 0.209 149 G C -0.332 174.587 174.900 0.030 0.000 0.993 149 G CA -0.016 45.114 45.100 0.050 0.000 0.669 149 G HN 0.481 nan 8.290 nan 0.000 0.519 150 F N 2.396 122.260 119.950 -0.143 0.000 2.421 150 F HA 0.717 5.229 4.527 -0.024 0.000 0.337 150 F C -2.157 173.425 175.800 -0.365 0.000 1.105 150 F CA -2.735 55.066 58.000 -0.332 0.000 1.049 150 F CB 2.119 40.808 39.000 -0.518 0.000 1.139 150 F HN -0.063 nan 8.300 nan 0.000 0.479 151 P HA 0.183 nan 4.420 nan 0.000 0.245 151 P C -0.973 175.853 177.300 -0.789 0.000 1.740 151 P CA -0.046 62.635 63.100 -0.700 0.000 1.125 151 P CB -0.355 31.022 31.700 -0.538 0.000 1.747 152 F N 2.112 121.756 119.950 -0.511 0.000 2.563 152 F HA 0.118 4.639 4.527 -0.010 0.000 0.363 152 F C 1.266 176.829 175.800 -0.395 0.000 1.123 152 F CA 0.359 58.087 58.000 -0.454 0.000 1.307 152 F CB 0.471 38.913 39.000 -0.929 0.000 1.115 152 F HN 0.111 nan 8.300 nan 0.000 0.592 153 L N 3.083 124.387 121.223 0.136 0.000 2.345 153 L HA 0.442 4.765 4.340 -0.028 0.000 0.274 153 L C 0.385 177.545 176.870 0.483 0.000 0.999 153 L CA -0.595 54.393 54.840 0.246 0.000 0.849 153 L CB 1.153 43.272 42.059 0.100 0.000 1.220 153 L HN 0.745 nan 8.230 nan 0.000 0.422 154 G N 0.630 109.796 108.800 0.609 0.000 2.444 154 G HA2 0.483 4.426 3.960 -0.028 0.000 0.268 154 G HA3 0.483 4.426 3.960 -0.028 0.000 0.268 154 G C 0.749 175.866 174.900 0.362 0.000 1.203 154 G CA 0.630 46.002 45.100 0.453 0.000 0.835 154 G HN 0.870 nan 8.290 nan 0.000 0.543 155 G N 0.718 109.684 108.800 0.277 0.000 2.260 155 G HA2 -0.180 3.763 3.960 -0.028 0.000 0.179 155 G HA3 -0.180 3.763 3.960 -0.028 0.000 0.179 155 G C 0.493 175.495 174.900 0.171 0.000 1.002 155 G CA 0.166 45.359 45.100 0.154 0.000 0.677 155 G HN 0.916 nan 8.290 nan 0.000 0.486 156 M N 2.290 122.108 119.600 0.364 0.000 2.249 156 M HA 0.584 5.047 4.480 -0.028 0.000 0.340 156 M C 0.983 177.402 176.300 0.197 0.000 1.166 156 M CA 0.784 56.321 55.300 0.395 0.000 1.115 156 M CB 0.529 33.356 32.600 0.377 0.000 1.606 156 M HN 0.740 nan 8.290 nan 0.000 0.448 157 S N 3.480 119.286 115.700 0.176 0.000 2.516 157 S HA 0.346 4.799 4.470 -0.028 0.000 0.282 157 S C 1.153 175.810 174.600 0.094 0.000 1.286 157 S CA 0.064 58.327 58.200 0.105 0.000 1.066 157 S CB 0.446 63.703 63.200 0.094 0.000 0.884 157 S HN 0.902 nan 8.310 nan 0.000 0.491 158 K N 2.039 122.477 120.400 0.062 0.000 2.211 158 K HA -0.022 4.281 4.320 -0.028 0.000 0.204 158 K C 2.372 178.996 176.600 0.040 0.000 1.047 158 K CA 2.041 58.356 56.287 0.046 0.000 0.935 158 K CB -1.468 31.051 32.500 0.031 0.000 0.728 158 K HN 1.030 nan 8.250 nan 0.000 0.452 159 R N 0.471 120.997 120.500 0.042 0.000 2.237 159 R HA 0.159 4.482 4.340 -0.028 0.000 0.219 159 R C 1.796 178.119 176.300 0.039 0.000 1.080 159 R CA 1.514 57.635 56.100 0.034 0.000 0.995 159 R CB -0.502 29.817 30.300 0.031 0.000 0.875 159 R HN 0.490 nan 8.270 nan 0.000 0.462 160 I N 0.141 120.745 120.570 0.057 0.000 3.974 160 I HA 0.351 4.504 4.170 -0.028 0.000 0.334 160 I C 0.974 177.118 176.117 0.045 0.000 1.437 160 I CA -1.110 60.224 61.300 0.056 0.000 1.113 160 I CB -0.524 37.530 38.000 0.090 0.000 1.063 160 I HN 0.364 nan 8.210 nan 0.000 0.400 161 A N 1.927 124.770 122.820 0.038 0.000 2.577 161 A HA 0.495 4.798 4.320 -0.028 0.000 0.233 161 A C 0.486 178.068 177.584 -0.004 0.000 1.076 161 A CA 0.754 52.800 52.037 0.016 0.000 0.767 161 A CB 0.120 19.128 19.000 0.013 0.000 1.017 161 A HN 0.524 nan 8.150 nan 0.000 0.511 162 A N 2.134 124.938 122.820 -0.028 0.000 2.577 162 A HA 0.729 5.032 4.320 -0.028 0.000 0.297 162 A C -3.139 174.411 177.584 -0.056 0.000 1.060 162 A CA -1.087 50.929 52.037 -0.034 0.000 0.697 162 A CB 1.245 20.226 19.000 -0.032 0.000 1.281 162 A HN 0.683 nan 8.150 nan 0.000 0.402 163 P HA 0.548 nan 4.420 nan 0.000 0.277 163 P C 0.163 177.437 177.300 -0.044 0.000 1.240 163 P CA -0.200 62.876 63.100 -0.041 0.000 0.798 163 P CB 0.679 32.368 31.700 -0.018 0.000 0.979 164 R N 2.280 122.753 120.500 -0.044 0.000 2.491 164 R HA 0.119 4.443 4.340 -0.028 0.000 0.283 164 R C 0.689 177.003 176.300 0.024 0.000 1.072 164 R CA -0.277 55.817 56.100 -0.010 0.000 1.048 164 R CB -0.924 29.388 30.300 0.019 0.000 0.983 164 R HN 0.467 nan 8.270 nan 0.000 0.450 165 K N 2.273 122.700 120.400 0.045 0.000 2.504 165 K HA -0.084 4.219 4.320 -0.028 0.000 0.278 165 K C 1.583 178.205 176.600 0.037 0.000 1.025 165 K CA 0.705 57.015 56.287 0.039 0.000 1.093 165 K CB 0.469 32.996 32.500 0.045 0.000 0.873 165 K HN 0.917 nan 8.250 nan 0.000 0.483 166 S N 1.790 117.505 115.700 0.024 0.000 2.381 166 S HA -0.254 4.199 4.470 -0.028 0.000 0.230 166 S C 1.168 175.782 174.600 0.024 0.000 1.052 166 S CA 1.517 59.730 58.200 0.021 0.000 1.068 166 S CB -0.403 62.806 63.200 0.014 0.000 0.918 166 S HN 0.728 nan 8.310 nan 0.000 0.448 167 S N 3.085 118.798 115.700 0.022 0.000 2.454 167 S HA 0.750 5.203 4.470 -0.028 0.000 0.306 167 S C -2.725 171.889 174.600 0.023 0.000 1.100 167 S CA -2.099 56.112 58.200 0.019 0.000 1.087 167 S CB 0.437 63.643 63.200 0.010 0.000 1.019 167 S HN 0.104 nan 8.310 nan 0.000 0.480 168 P HA 0.231 nan 4.420 nan 0.000 0.268 168 P C -0.427 176.874 177.300 0.001 0.000 1.205 168 P CA -0.309 62.805 63.100 0.022 0.000 0.771 168 P CB 0.456 32.167 31.700 0.018 0.000 0.858 169 R N 4.072 124.565 120.500 -0.012 0.000 2.594 169 R HA 0.085 4.409 4.340 -0.028 0.000 0.272 169 R C -1.175 175.098 176.300 -0.045 0.000 1.074 169 R CA -1.109 54.971 56.100 -0.035 0.000 1.105 169 R CB -0.033 30.232 30.300 -0.058 0.000 1.008 169 R HN 0.451 nan 8.270 nan 0.000 0.472 170 P HA -0.075 nan 4.420 nan 0.000 0.223 170 P C -0.055 177.208 177.300 -0.063 0.000 1.151 170 P CA 1.035 64.108 63.100 -0.045 0.000 0.787 170 P CB 0.469 32.147 31.700 -0.036 0.000 0.788 171 S N -0.713 114.937 115.700 -0.083 0.000 2.550 171 S HA 0.367 4.820 4.470 -0.028 0.000 0.274 171 S C -0.902 173.609 174.600 -0.148 0.000 1.110 171 S CA -0.757 57.376 58.200 -0.111 0.000 1.013 171 S CB -0.262 62.888 63.200 -0.083 0.000 1.152 171 S HN -0.150 nan 8.310 nan 0.000 0.450 172 I N 6.225 126.651 120.570 -0.241 0.000 2.474 172 I HA 0.373 4.526 4.170 -0.028 0.000 0.287 172 I C -1.824 174.135 176.117 -0.263 0.000 1.048 172 I CA -2.112 58.997 61.300 -0.319 0.000 1.383 172 I CB 1.098 38.705 38.000 -0.655 0.000 1.412 172 I HN 0.452 nan 8.210 nan 0.000 0.531 173 P HA 0.100 nan 4.420 nan 0.000 0.271 173 P C -0.583 176.667 177.300 -0.084 0.000 1.218 173 P CA -0.380 62.658 63.100 -0.103 0.000 0.780 173 P CB 0.685 32.350 31.700 -0.058 0.000 0.901 174 A N 2.272 125.072 122.820 -0.033 0.000 2.531 174 A HA 0.384 4.688 4.320 -0.028 0.000 0.236 174 A C 1.544 179.144 177.584 0.028 0.000 1.062 174 A CA 0.886 52.934 52.037 0.018 0.000 0.760 174 A CB -1.468 17.541 19.000 0.015 0.000 0.995 174 A HN 0.905 nan 8.150 nan 0.000 0.501 175 G N 1.501 110.334 108.800 0.056 0.000 2.176 175 G HA2 -0.224 3.719 3.960 -0.028 0.000 0.253 175 G HA3 -0.224 3.719 3.960 -0.028 0.000 0.253 175 G C 0.686 175.609 174.900 0.039 0.000 0.979 175 G CA 0.495 45.617 45.100 0.036 0.000 0.641 175 G HN 1.187 nan 8.290 nan 0.000 0.530 176 S N -1.047 114.691 115.700 0.062 0.000 2.572 176 S HA 0.424 4.877 4.470 -0.028 0.000 0.267 176 S C 0.372 175.033 174.600 0.101 0.000 1.361 176 S CA 0.549 58.782 58.200 0.056 0.000 1.009 176 S CB 1.591 64.790 63.200 -0.001 0.000 0.888 176 S HN 0.896 nan 8.310 nan 0.000 0.553 177 V N 1.661 121.598 119.914 0.039 0.000 2.482 177 V HA 0.658 4.762 4.120 -0.028 0.000 0.295 177 V C 0.483 176.622 176.094 0.075 0.000 1.026 177 V CA -0.364 61.937 62.300 0.002 0.000 0.856 177 V CB 1.399 33.066 31.823 -0.260 0.000 1.001 177 V HN 0.963 nan 8.190 nan 0.000 0.424 178 G N 4.245 113.227 108.800 0.302 0.000 2.600 178 G HA2 0.861 4.805 3.960 -0.028 0.000 0.303 178 G HA3 0.861 4.805 3.960 -0.028 0.000 0.303 178 G C -1.306 173.816 174.900 0.369 0.000 1.253 178 G CA -0.709 44.655 45.100 0.440 0.000 0.974 178 G HN 0.561 nan 8.290 nan 0.000 0.483 179 I N 0.569 121.221 120.570 0.137 0.000 2.447 179 I HA 0.551 4.704 4.170 -0.028 0.000 0.287 179 I C -0.087 175.777 176.117 -0.422 0.000 1.023 179 I CA -0.853 60.369 61.300 -0.130 0.000 1.083 179 I CB 2.302 40.264 38.000 -0.064 0.000 1.245 179 I HN 0.555 nan 8.210 nan 0.000 0.434 180 A N 4.887 127.175 122.820 -0.886 0.000 2.363 180 A HA 0.811 5.114 4.320 -0.028 0.000 0.296 180 A C 0.485 177.814 177.584 -0.426 0.000 1.237 180 A CA 0.206 51.737 52.037 -0.844 0.000 0.773 180 A CB 0.704 18.731 19.000 -1.623 0.000 1.153 180 A HN 1.124 nan 8.150 nan 0.000 0.473 181 G N 0.004 108.670 108.800 -0.223 0.000 2.652 181 G HA2 0.091 4.034 3.960 -0.028 0.000 0.278 181 G HA3 0.091 4.034 3.960 -0.028 0.000 0.278 181 G C 0.781 175.643 174.900 -0.065 0.000 1.263 181 G CA 0.875 45.910 45.100 -0.109 0.000 0.966 181 G HN 2.207 nan 8.290 nan 0.000 0.544 182 L N -0.185 121.021 121.223 -0.028 0.000 3.218 182 L HA 0.834 5.157 4.340 -0.028 0.000 0.279 182 L C 0.555 177.465 176.870 0.066 0.000 1.287 182 L CA 0.957 55.812 54.840 0.025 0.000 1.024 182 L CB 0.192 42.274 42.059 0.038 0.000 1.409 182 L HN 0.666 nan 8.230 nan 0.000 0.580 183 Q N 0.215 120.023 119.800 0.013 0.000 2.331 183 Q HA 0.609 4.933 4.340 -0.028 0.000 0.267 183 Q C -0.239 175.768 176.000 0.013 0.000 1.006 183 Q CA -0.330 55.529 55.803 0.093 0.000 0.818 183 Q CB 2.584 31.392 28.738 0.116 0.000 1.276 183 Q HN 0.554 nan 8.270 nan 0.000 0.450 184 T N 0.540 115.207 114.554 0.187 0.000 2.889 184 T HA 0.915 5.249 4.350 -0.028 0.000 0.278 184 T C -0.452 174.485 174.700 0.395 0.000 0.995 184 T CA 0.125 62.364 62.100 0.231 0.000 0.966 184 T CB 1.347 70.352 68.868 0.230 0.000 1.237 184 T HN 0.827 nan 8.240 nan 0.000 0.591 185 G N -0.216 108.819 108.800 0.391 0.000 2.352 185 G HA2 0.400 4.344 3.960 -0.028 0.000 0.305 185 G HA3 0.400 4.344 3.960 -0.028 0.000 0.305 185 G C -1.817 173.108 174.900 0.042 0.000 1.537 185 G CA -0.434 44.776 45.100 0.183 0.000 0.959 185 G HN 0.755 nan 8.290 nan 0.000 0.668 186 V N 0.255 120.020 119.914 -0.248 0.000 2.732 186 V HA 0.594 4.697 4.120 -0.028 0.000 0.310 186 V C -0.734 175.101 176.094 -0.431 0.000 1.053 186 V CA -0.800 61.390 62.300 -0.183 0.000 0.957 186 V CB 1.766 33.539 31.823 -0.082 0.000 1.018 186 V HN 0.634 nan 8.190 nan 0.000 0.452 187 Y N 4.273 124.496 120.300 -0.129 0.000 2.434 187 Y HA 0.323 4.846 4.550 -0.045 0.000 0.341 187 Y C -1.629 174.228 175.900 -0.071 0.000 0.965 187 Y CA -1.769 56.308 58.100 -0.039 0.000 1.205 187 Y CB 1.568 40.021 38.460 -0.012 0.000 1.121 187 Y HN 0.512 nan 8.280 nan 0.000 0.507 188 P HA -0.141 nan 4.420 nan 0.000 0.214 188 P C 0.046 177.375 177.300 0.048 0.000 1.162 188 P CA 1.355 64.454 63.100 -0.002 0.000 0.879 188 P CB 0.520 32.194 31.700 -0.043 0.000 0.786 189 I N -3.998 116.625 120.570 0.087 0.000 2.846 189 I HA 0.482 4.635 4.170 -0.028 0.000 0.307 189 I C -0.053 176.109 176.117 0.075 0.000 1.053 189 I CA -1.292 60.045 61.300 0.061 0.000 1.050 189 I CB 2.363 40.384 38.000 0.035 0.000 1.239 189 I HN -0.304 nan 8.210 nan 0.000 0.439 190 S N 4.371 120.078 115.700 0.011 0.000 2.671 190 S HA 0.359 4.812 4.470 -0.028 0.000 0.331 190 S C 0.176 174.743 174.600 -0.056 0.000 1.182 190 S CA 0.409 58.581 58.200 -0.046 0.000 1.276 190 S CB -1.546 61.623 63.200 -0.052 0.000 1.360 190 S HN 1.027 nan 8.310 nan 0.000 0.563 191 T N 4.734 119.239 114.554 -0.082 0.000 2.936 191 T HA 0.744 5.077 4.350 -0.028 0.000 0.282 191 T C -2.711 171.884 174.700 -0.176 0.000 1.003 191 T CA -2.427 59.623 62.100 -0.084 0.000 1.005 191 T CB 0.710 69.580 68.868 0.004 0.000 1.097 191 T HN 0.446 nan 8.240 nan 0.000 0.532 192 P HA 0.624 nan 4.420 nan 0.000 0.279 192 P C -0.240 176.988 177.300 -0.121 0.000 1.252 192 P CA -0.222 62.806 63.100 -0.120 0.000 0.811 192 P CB 1.353 33.013 31.700 -0.067 0.000 1.035 193 G N -0.663 108.081 108.800 -0.092 0.000 2.368 193 G HA2 0.392 4.336 3.960 -0.028 0.000 0.303 193 G HA3 0.392 4.336 3.960 -0.028 0.000 0.303 193 G C -0.369 174.567 174.900 0.060 0.000 1.590 193 G CA -0.277 44.817 45.100 -0.010 0.000 0.938 193 G HN 0.510 nan 8.290 nan 0.000 0.675 194 G N -0.402 108.493 108.800 0.157 0.000 3.782 194 G HA2 0.417 4.361 3.960 -0.028 0.000 0.288 194 G HA3 0.417 4.361 3.960 -0.028 0.000 0.288 194 G C -0.143 174.926 174.900 0.281 0.000 1.300 194 G CA -0.443 44.755 45.100 0.164 0.000 1.261 194 G HN 0.422 nan 8.290 nan 0.000 0.591 195 W N 0.630 121.958 121.300 0.046 0.000 2.261 195 W HA 0.344 4.999 4.660 -0.007 0.000 0.323 195 W C 0.467 177.014 176.519 0.047 0.000 1.243 195 W CA -0.902 56.494 57.345 0.086 0.000 1.210 195 W CB 0.812 30.388 29.460 0.194 0.000 1.149 195 W HN 0.102 nan 8.180 nan 0.000 0.562 196 Q N 3.984 123.892 119.800 0.179 0.000 2.300 196 Q HA 0.154 4.478 4.340 -0.028 0.000 0.262 196 Q C -0.350 175.721 176.000 0.119 0.000 1.109 196 Q CA 0.009 55.871 55.803 0.099 0.000 0.905 196 Q CB 0.037 28.794 28.738 0.031 0.000 1.280 196 Q HN 0.380 nan 8.270 nan 0.000 0.426 197 L N 4.894 126.175 121.223 0.097 0.000 2.315 197 L HA 0.201 4.524 4.340 -0.028 0.000 0.283 197 L C 1.562 178.454 176.870 0.036 0.000 1.089 197 L CA -0.021 54.864 54.840 0.075 0.000 0.833 197 L CB 0.167 42.247 42.059 0.035 0.000 1.170 197 L HN 0.626 nan 8.230 nan 0.000 0.442 198 I N -0.828 119.746 120.570 0.008 0.000 4.181 198 I HA 0.504 4.657 4.170 -0.028 0.000 0.331 198 I C 0.634 176.745 176.117 -0.009 0.000 1.312 198 I CA 0.162 61.467 61.300 0.009 0.000 1.146 198 I CB 0.725 38.710 38.000 -0.024 0.000 1.074 198 I HN 0.607 nan 8.210 nan 0.000 0.402 199 G N 1.046 109.772 108.800 -0.122 0.000 2.494 199 G HA2 0.443 4.387 3.960 -0.028 0.000 0.308 199 G HA3 0.443 4.387 3.960 -0.028 0.000 0.308 199 G C -1.925 172.863 174.900 -0.187 0.000 1.263 199 G CA -0.628 44.312 45.100 -0.267 0.000 0.840 199 G HN 0.091 nan 8.290 nan 0.000 0.479 200 K N -0.177 120.057 120.400 -0.276 0.000 2.569 200 K HA 0.563 4.866 4.320 -0.028 0.000 0.259 200 K C -0.950 175.530 176.600 -0.199 0.000 0.932 200 K CA -0.438 55.760 56.287 -0.148 0.000 0.833 200 K CB 2.036 34.547 32.500 0.019 0.000 1.340 200 K HN 0.943 nan 8.250 nan 0.000 0.429 201 T N -0.197 114.294 114.554 -0.104 0.000 2.949 201 T HA 0.709 5.042 4.350 -0.028 0.000 0.287 201 T C -2.703 171.972 174.700 -0.043 0.000 1.034 201 T CA -1.808 60.247 62.100 -0.075 0.000 1.018 201 T CB 1.676 70.535 68.868 -0.015 0.000 1.135 201 T HN 0.294 nan 8.240 nan 0.000 0.532 202 P HA 0.662 nan 4.420 nan 0.000 0.299 202 P C -1.150 176.144 177.300 -0.010 0.000 1.323 202 P CA -0.735 62.355 63.100 -0.016 0.000 0.896 202 P CB 1.158 32.848 31.700 -0.017 0.000 1.081 203 L N 0.437 121.654 121.223 -0.009 0.000 2.572 203 L HA 0.687 5.010 4.340 -0.028 0.000 0.249 203 L C 0.149 177.011 176.870 -0.012 0.000 1.114 203 L CA -0.595 54.240 54.840 -0.008 0.000 0.933 203 L CB 0.168 42.223 42.059 -0.006 0.000 1.131 203 L HN 0.649 nan 8.230 nan 0.000 0.507 215 L N 1.978 123.176 121.223 -0.041 0.000 2.005 215 L HA 0.257 4.580 4.340 -0.028 0.000 0.207 215 L C 0.576 177.418 176.870 -0.046 0.000 1.072 215 L CA 1.158 55.974 54.840 -0.039 0.000 0.744 215 L CB -0.050 41.984 42.059 -0.041 0.000 0.895 215 L HN 0.675 nan 8.230 nan 0.000 0.433 216 L N 1.169 122.352 121.223 -0.066 0.000 2.290 216 L HA 0.329 4.652 4.340 -0.028 0.000 0.284 216 L C 0.323 177.160 176.870 -0.056 0.000 1.078 216 L CA -0.244 54.554 54.840 -0.070 0.000 0.815 216 L CB 0.785 42.779 42.059 -0.108 0.000 1.162 216 L HN 0.111 nan 8.230 nan 0.000 0.435 217 R N 2.859 123.340 120.500 -0.031 0.000 2.740 217 R HA 0.804 5.127 4.340 -0.028 0.000 0.282 217 R C 0.035 176.341 176.300 0.010 0.000 0.969 217 R CA -0.286 55.808 56.100 -0.010 0.000 0.918 217 R CB 1.229 31.527 30.300 -0.004 0.000 1.175 217 R HN 0.816 nan 8.270 nan 0.000 0.464 218 A N 0.028 122.867 122.820 0.032 0.000 2.602 218 A HA 0.377 4.680 4.320 -0.028 0.000 0.257 218 A C 1.743 179.359 177.584 0.053 0.000 0.973 218 A CA 1.718 53.794 52.037 0.064 0.000 0.862 218 A CB -0.946 18.096 19.000 0.071 0.000 0.855 218 A HN 2.754 nan 8.150 nan 0.000 0.492 219 G N 2.360 111.202 108.800 0.070 0.000 2.175 219 G HA2 -0.214 3.729 3.960 -0.028 0.000 0.244 219 G HA3 -0.214 3.729 3.960 -0.028 0.000 0.244 219 G C 0.020 174.939 174.900 0.032 0.000 0.982 219 G CA 0.532 45.662 45.100 0.051 0.000 0.641 219 G HN 0.935 nan 8.290 nan 0.000 0.527 220 D N -0.178 120.236 120.400 0.024 0.000 2.369 220 D HA 0.581 5.205 4.640 -0.028 0.000 0.241 220 D C 0.844 177.148 176.300 0.006 0.000 1.271 220 D CA 0.375 54.377 54.000 0.003 0.000 0.942 220 D CB 0.667 41.458 40.800 -0.015 0.000 1.129 220 D HN 0.284 nan 8.370 nan 0.000 0.476 221 I N 0.690 121.251 120.570 -0.014 0.000 2.436 221 I HA 0.261 4.414 4.170 -0.028 0.000 0.289 221 I C -0.924 175.161 176.117 -0.054 0.000 1.010 221 I CA -0.823 60.465 61.300 -0.019 0.000 1.098 221 I CB 1.870 39.855 38.000 -0.026 0.000 1.266 221 I HN -0.051 nan 8.210 nan 0.000 0.434 222 V N 6.656 126.533 119.914 -0.062 0.000 2.459 222 V HA 0.470 4.573 4.120 -0.028 0.000 0.295 222 V C -0.134 175.852 176.094 -0.180 0.000 1.029 222 V CA -0.724 61.464 62.300 -0.187 0.000 0.874 222 V CB 1.863 33.481 31.823 -0.341 0.000 0.985 222 V HN 0.519 nan 8.190 nan 0.000 0.438 223 K N 4.179 124.443 120.400 -0.228 0.000 2.535 223 K HA 0.491 4.794 4.320 -0.028 0.000 0.253 223 K C -1.171 175.349 176.600 -0.134 0.000 0.953 223 K CA -0.389 55.818 56.287 -0.133 0.000 0.863 223 K CB 1.630 34.096 32.500 -0.056 0.000 1.111 223 K HN 0.434 nan 8.250 nan 0.000 0.431 224 F N 1.785 121.820 119.950 0.141 0.000 2.429 224 F HA 0.382 4.884 4.527 -0.042 0.000 0.348 224 F C 1.067 176.956 175.800 0.149 0.000 1.109 224 F CA -0.418 57.668 58.000 0.143 0.000 1.232 224 F CB 0.596 39.730 39.000 0.223 0.000 1.157 224 F HN 0.243 nan 8.300 nan 0.000 0.564 225 V N 1.525 121.637 119.914 0.329 0.000 2.638 225 V HA 0.814 4.918 4.120 -0.028 0.000 0.306 225 V C -0.013 176.227 176.094 0.243 0.000 1.052 225 V CA -1.413 61.024 62.300 0.228 0.000 0.885 225 V CB 1.067 32.967 31.823 0.127 0.000 0.999 225 V HN 0.928 nan 8.190 nan 0.000 0.424 226 R N 3.348 123.997 120.500 0.248 0.000 2.738 226 R HA 0.825 5.148 4.340 -0.028 0.000 0.268 226 R C -0.080 176.285 176.300 0.107 0.000 1.062 226 R CA 0.758 57.004 56.100 0.243 0.000 1.158 226 R CB 0.171 30.604 30.300 0.221 0.000 1.046 226 R HN 2.108 nan 8.270 nan 0.000 0.493 227 I N -3.664 116.935 120.570 0.048 0.000 3.102 227 I HA 0.794 4.947 4.170 -0.028 0.000 0.310 227 I C 0.403 176.500 176.117 -0.034 0.000 1.246 227 I CA -0.932 60.365 61.300 -0.004 0.000 0.979 227 I CB 2.024 40.002 38.000 -0.037 0.000 1.267 227 I HN 0.810 nan 8.210 nan 0.000 0.451 228 S N 1.347 117.032 115.700 -0.025 0.000 2.600 228 S HA 0.512 4.965 4.470 -0.028 0.000 0.265 228 S C 1.159 175.724 174.600 -0.060 0.000 1.325 228 S CA 0.314 58.504 58.200 -0.018 0.000 1.002 228 S CB 0.323 63.526 63.200 0.006 0.000 0.921 228 S HN 0.968 nan 8.310 nan 0.000 0.554 229 E N 0.417 120.612 120.200 -0.007 0.000 2.153 229 E HA -0.036 4.297 4.350 -0.028 0.000 0.194 229 E C 2.104 178.733 176.600 0.050 0.000 0.988 229 E CA 2.130 58.560 56.400 0.051 0.000 0.811 229 E CB -1.578 28.250 29.700 0.214 0.000 0.746 229 E HN 1.014 nan 8.360 nan 0.000 0.466 230 K N 1.051 121.472 120.400 0.035 0.000 2.574 230 K HA 0.068 4.372 4.320 -0.028 0.000 0.193 230 K C 0.458 177.064 176.600 0.011 0.000 1.035 230 K CA 1.276 57.581 56.287 0.029 0.000 0.982 230 K CB -0.552 31.963 32.500 0.025 0.000 0.795 230 K HN 0.666 nan 8.250 nan 0.000 0.491 231 D N 0.000 120.393 120.400 -0.011 0.000 6.856 231 D HA 0.000 4.623 4.640 -0.028 0.000 0.175 231 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 231 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683