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 3cfu_1_B DATA FIRST_RESID 64 DATA SEQUENCE HKIGETFKAG HTNFTVNKVD RVXXXEYXNV GXXXXXXXKT IKDXXXRLII DATA SEQUENCE EVTXENIGED SISYNFIGFD LRDKNDQSVR PVFSIEEKGR ILXGGTLVSG DATA SEQUENCE KKVTGVLSYV IPXXXQKHYT LVYNPFLADT NSSNTEERVK DDIDYLVKLD 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 64 H HA 0.000 nan 4.556 nan 0.000 0.296 64 H C 0.000 175.315 175.328 -0.021 0.000 0.993 64 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 64 H CB 0.000 29.485 29.762 -0.462 0.000 1.292 65 K N 1.609 122.089 120.400 0.134 0.000 2.306 65 K HA 0.549 4.869 4.320 0.001 0.000 0.236 65 K C 0.306 176.991 176.600 0.140 0.000 1.013 65 K CA -0.984 55.372 56.287 0.115 0.000 0.857 65 K CB 2.141 34.682 32.500 0.068 0.000 1.214 65 K HN 0.289 nan 8.250 nan 0.000 0.449 66 I N 1.207 121.839 120.570 0.104 0.000 2.752 66 I HA -0.070 4.100 4.170 0.001 0.000 0.287 66 I C 1.319 177.472 176.117 0.060 0.000 1.188 66 I CA 1.159 62.507 61.300 0.081 0.000 1.427 66 I CB 0.169 38.205 38.000 0.059 0.000 1.365 66 I HN 1.024 nan 8.210 nan 0.000 0.585 67 G N 3.924 112.743 108.800 0.032 0.000 2.205 67 G HA2 -0.277 3.684 3.960 0.001 0.000 0.261 67 G HA3 -0.277 3.684 3.960 0.001 0.000 0.261 67 G C 0.142 175.062 174.900 0.034 0.000 0.980 67 G CA -0.019 45.089 45.100 0.014 0.000 0.632 67 G HN 0.666 nan 8.290 nan 0.000 0.533 68 E N 0.588 120.844 120.200 0.093 0.000 2.277 68 E HA 0.602 4.952 4.350 0.001 0.000 0.274 68 E C -0.350 176.358 176.600 0.179 0.000 1.022 68 E CA -0.146 56.349 56.400 0.158 0.000 0.853 68 E CB 0.809 30.649 29.700 0.234 0.000 1.086 68 E HN 0.097 nan 8.360 nan 0.000 0.397 69 T N 4.330 118.972 114.554 0.146 0.000 2.792 69 T HA 0.502 4.853 4.350 0.001 0.000 0.280 69 T C -1.083 173.717 174.700 0.166 0.000 0.990 69 T CA -0.519 61.594 62.100 0.022 0.000 0.960 69 T CB 0.119 68.954 68.868 -0.054 0.000 0.939 69 T HN 0.370 nan 8.240 nan 0.000 0.439 70 F N -0.061 119.883 119.950 -0.011 0.000 2.643 70 F HA 0.726 5.254 4.527 0.001 0.000 0.314 70 F C -0.511 175.284 175.800 -0.008 0.000 1.096 70 F CA -1.723 56.285 58.000 0.014 0.000 0.953 70 F CB 1.392 40.389 39.000 -0.006 0.000 1.345 70 F HN 0.286 nan 8.300 nan 0.000 0.468 71 K N 1.437 121.926 120.400 0.149 0.000 2.258 71 K HA 0.757 5.078 4.320 0.001 0.000 0.284 71 K C -1.303 175.292 176.600 -0.007 0.000 1.051 71 K CA -0.444 55.859 56.287 0.027 0.000 0.923 71 K CB 0.840 33.380 32.500 0.066 0.000 1.046 71 K HN 1.014 nan 8.250 nan 0.000 0.474 72 A N 4.066 126.766 122.820 -0.200 0.000 2.530 72 A HA 0.591 4.911 4.320 0.001 0.000 0.279 72 A C 0.163 177.611 177.584 -0.227 0.000 1.109 72 A CA -0.014 51.715 52.037 -0.513 0.000 0.763 72 A CB 0.789 19.201 19.000 -0.981 0.000 1.257 72 A HN 1.034 nan 8.150 nan 0.000 0.424 73 G N 1.819 110.558 108.800 -0.102 0.000 2.550 73 G HA2 -0.274 3.687 3.960 0.001 0.000 0.277 73 G HA3 -0.274 3.687 3.960 0.001 0.000 0.277 73 G C 0.187 175.009 174.900 -0.131 0.000 1.190 73 G CA 0.742 45.816 45.100 -0.043 0.000 0.971 73 G HN 1.344 nan 8.290 nan 0.000 0.559 74 H N 1.873 120.953 119.070 0.016 0.000 2.605 74 H HA 0.511 5.067 4.556 0.001 0.000 0.308 74 H C 0.930 176.271 175.328 0.021 0.000 1.080 74 H CA 0.913 56.974 56.048 0.022 0.000 1.119 74 H CB -0.095 29.684 29.762 0.028 0.000 1.479 74 H HN 0.751 nan 8.280 nan 0.000 0.537 75 T N -2.642 111.956 114.554 0.073 0.000 2.900 75 T HA 0.368 4.718 4.350 0.001 0.000 0.303 75 T C -0.362 174.327 174.700 -0.018 0.000 1.142 75 T CA -1.273 60.860 62.100 0.055 0.000 1.007 75 T CB 2.110 71.049 68.868 0.120 0.000 1.156 75 T HN -0.002 nan 8.240 nan 0.000 0.490 76 N N 0.814 119.485 118.700 -0.049 0.000 2.438 76 N HA 0.624 5.364 4.740 0.001 0.000 0.282 76 N C -1.595 173.810 175.510 -0.175 0.000 1.037 76 N CA -0.459 52.516 53.050 -0.125 0.000 0.942 76 N CB 1.381 39.806 38.487 -0.102 0.000 1.136 76 N HN 0.656 nan 8.380 nan 0.000 0.481 77 F N 0.813 120.408 119.950 -0.593 0.000 2.546 77 F HA 0.585 5.112 4.527 0.001 0.000 0.320 77 F C -0.180 175.184 175.800 -0.726 0.000 1.076 77 F CA -0.396 57.174 58.000 -0.717 0.000 0.928 77 F CB 2.000 40.425 39.000 -0.959 0.000 1.189 77 F HN 0.263 nan 8.300 nan 0.000 0.465 78 T N 4.350 118.006 114.554 -1.496 0.000 3.012 78 T HA 0.500 4.850 4.350 0.001 0.000 0.330 78 T C -2.068 172.062 174.700 -0.951 0.000 1.321 78 T CA -0.540 60.992 62.100 -0.947 0.000 1.067 78 T CB 1.068 69.679 68.868 -0.430 0.000 1.235 78 T HN 0.424 nan 8.240 nan 0.000 0.479 79 V N 6.419 126.054 119.914 -0.466 0.000 2.334 79 V HA 0.294 4.414 4.120 0.001 0.000 0.267 79 V C 0.904 176.913 176.094 -0.142 0.000 1.040 79 V CA -0.370 61.788 62.300 -0.238 0.000 0.866 79 V CB 0.413 32.238 31.823 0.004 0.000 1.019 79 V HN 0.921 nan 8.190 nan 0.000 0.468 80 N N 3.656 122.263 118.700 -0.156 0.000 2.143 80 N HA 0.108 4.849 4.740 0.001 0.000 0.190 80 N C 0.770 176.249 175.510 -0.051 0.000 1.058 80 N CA 1.168 54.158 53.050 -0.100 0.000 0.860 80 N CB -0.090 38.331 38.487 -0.111 0.000 1.044 80 N HN 0.642 nan 8.380 nan 0.000 0.445 81 K N 0.760 121.134 120.400 -0.044 0.000 2.203 81 K HA 0.660 4.980 4.320 0.001 0.000 0.251 81 K C -1.034 175.564 176.600 -0.004 0.000 0.944 81 K CA -0.707 55.568 56.287 -0.019 0.000 0.829 81 K CB 1.371 33.859 32.500 -0.020 0.000 1.125 81 K HN 0.036 nan 8.250 nan 0.000 0.430 82 V N 3.452 123.373 119.914 0.012 0.000 2.315 82 V HA 0.168 4.289 4.120 0.001 0.000 0.265 82 V C -0.399 175.709 176.094 0.023 0.000 1.019 82 V CA -1.014 61.302 62.300 0.028 0.000 0.824 82 V CB 0.536 32.387 31.823 0.046 0.000 1.072 82 V HN 0.967 nan 8.190 nan 0.000 0.448 83 D N 2.169 122.577 120.400 0.014 0.000 2.371 83 D HA 0.315 4.956 4.640 0.001 0.000 0.242 83 D C 0.870 177.177 176.300 0.011 0.000 1.218 83 D CA -0.068 53.937 54.000 0.009 0.000 0.945 83 D CB 1.314 42.114 40.800 -0.000 0.000 1.137 83 D HN 0.386 nan 8.370 nan 0.000 0.464 84 R N 0.344 120.847 120.500 0.006 0.000 2.544 84 R HA 0.211 4.551 4.340 0.001 0.000 0.303 84 R C 0.805 177.101 176.300 -0.006 0.000 0.939 84 R CA -0.189 55.913 56.100 0.004 0.000 1.102 84 R CB 0.030 30.338 30.300 0.013 0.000 1.440 84 R HN 0.302 nan 8.270 nan 0.000 0.532 93 V N 1.989 121.996 119.914 0.155 0.000 2.385 93 V HA 0.722 4.843 4.120 0.001 0.000 0.269 93 V C 1.150 177.245 176.094 0.001 0.000 1.043 93 V CA 0.691 62.977 62.300 -0.024 0.000 0.906 93 V CB 0.019 31.693 31.823 -0.248 0.000 0.995 93 V HN 0.960 nan 8.190 nan 0.000 0.467 103 T N 0.589 115.070 114.554 -0.122 0.000 2.856 103 T HA 0.743 5.093 4.350 0.001 0.000 0.306 103 T C 0.609 175.175 174.700 -0.223 0.000 1.062 103 T CA 0.416 62.406 62.100 -0.185 0.000 1.083 103 T CB -0.072 68.700 68.868 -0.160 0.000 0.984 103 T HN 0.564 nan 8.240 nan 0.000 0.542 104 I N 0.067 120.411 120.570 -0.377 0.000 2.957 104 I HA 0.750 4.920 4.170 0.001 0.000 0.310 104 I C 0.343 176.203 176.117 -0.428 0.000 1.063 104 I CA -1.225 59.828 61.300 -0.410 0.000 1.033 104 I CB 2.086 39.751 38.000 -0.559 0.000 1.230 104 I HN 0.791 nan 8.210 nan 0.000 0.447 105 K N 1.496 121.810 120.400 -0.142 0.000 2.435 105 K HA 0.676 4.996 4.320 0.001 0.000 0.251 105 K C -0.325 176.443 176.600 0.280 0.000 0.954 105 K CA -0.108 56.226 56.287 0.078 0.000 0.820 105 K CB 0.350 32.866 32.500 0.027 0.000 1.292 105 K HN 0.890 nan 8.250 nan 0.000 0.436 111 L N 5.272 126.466 121.223 -0.047 0.000 2.426 111 L HA 0.400 4.740 4.340 0.001 0.000 0.271 111 L C 0.171 177.051 176.870 0.016 0.000 1.169 111 L CA 0.410 55.253 54.840 0.006 0.000 0.836 111 L CB 0.834 42.920 42.059 0.044 0.000 1.112 111 L HN 0.512 nan 8.230 nan 0.000 0.465 112 I N 4.821 125.401 120.570 0.016 0.000 2.495 112 I HA 0.326 4.497 4.170 0.001 0.000 0.277 112 I C -0.525 175.604 176.117 0.021 0.000 1.045 112 I CA -0.204 61.100 61.300 0.006 0.000 1.135 112 I CB 0.877 38.870 38.000 -0.012 0.000 1.241 112 I HN 0.404 nan 8.210 nan 0.000 0.469 113 I N 5.295 125.893 120.570 0.046 0.000 2.312 113 I HA 0.214 4.384 4.170 0.001 0.000 0.291 113 I C 0.453 176.563 176.117 -0.011 0.000 1.031 113 I CA -0.220 61.105 61.300 0.043 0.000 1.293 113 I CB 1.072 39.139 38.000 0.112 0.000 1.403 113 I HN 0.588 nan 8.210 nan 0.000 0.484 114 E N 7.288 127.467 120.200 -0.036 0.000 2.146 114 E HA 0.479 4.829 4.350 0.001 0.000 0.282 114 E C -1.028 175.501 176.600 -0.118 0.000 0.989 114 E CA -0.658 55.698 56.400 -0.074 0.000 0.799 114 E CB 1.430 31.090 29.700 -0.068 0.000 1.088 114 E HN 0.500 nan 8.360 nan 0.000 0.397 115 V N 1.236 121.055 119.914 -0.158 0.000 2.960 115 V HA 0.758 4.878 4.120 0.001 0.000 0.315 115 V C -0.351 175.587 176.094 -0.260 0.000 1.087 115 V CA -0.400 61.750 62.300 -0.250 0.000 0.982 115 V CB 1.926 33.663 31.823 -0.143 0.000 1.039 115 V HN 0.680 nan 8.190 nan 0.000 0.437 119 N N 5.373 124.084 118.700 0.019 0.000 2.401 119 N HA 0.214 4.955 4.740 0.001 0.000 0.255 119 N C 0.925 176.462 175.510 0.045 0.000 1.110 119 N CA -0.092 52.987 53.050 0.049 0.000 0.949 119 N CB 0.487 39.005 38.487 0.051 0.000 1.110 119 N HN 0.522 nan 8.380 nan 0.000 0.490 120 I N 0.668 121.275 120.570 0.061 0.000 3.941 120 I HA 0.481 4.651 4.170 0.001 0.000 0.335 120 I C 0.694 176.864 176.117 0.090 0.000 1.402 120 I CA -0.666 60.667 61.300 0.054 0.000 1.112 120 I CB 0.401 38.420 38.000 0.031 0.000 1.043 120 I HN 0.264 nan 8.210 nan 0.000 0.395 121 G N 0.617 109.497 108.800 0.133 0.000 2.705 121 G HA2 0.281 4.242 3.960 0.001 0.000 0.299 121 G HA3 0.281 4.242 3.960 0.001 0.000 0.299 121 G C 0.099 175.050 174.900 0.086 0.000 1.315 121 G CA -0.262 44.950 45.100 0.187 0.000 1.045 121 G HN 0.240 nan 8.290 nan 0.000 0.517 122 E N -0.862 119.375 120.200 0.061 0.000 2.042 122 E HA -0.033 4.317 4.350 0.001 0.000 0.189 122 E C -0.118 176.479 176.600 -0.005 0.000 0.974 122 E CA 0.056 56.470 56.400 0.024 0.000 0.806 122 E CB 0.079 29.792 29.700 0.022 0.000 0.769 122 E HN 0.413 nan 8.360 nan 0.000 0.451 123 D N 1.278 121.653 120.400 -0.042 0.000 2.423 123 D HA -0.017 4.623 4.640 0.001 0.000 0.238 123 D C -0.233 176.044 176.300 -0.037 0.000 1.142 123 D CA 0.203 54.171 54.000 -0.053 0.000 0.884 123 D CB 1.314 42.056 40.800 -0.096 0.000 1.199 123 D HN -0.022 nan 8.370 nan 0.000 0.438 124 S N 0.642 116.329 115.700 -0.022 0.000 2.579 124 S HA 0.286 4.757 4.470 0.001 0.000 0.275 124 S C 0.040 174.635 174.600 -0.008 0.000 1.345 124 S CA -0.461 57.737 58.200 -0.003 0.000 1.031 124 S CB 0.253 63.453 63.200 0.000 0.000 0.892 124 S HN 0.260 nan 8.310 nan 0.000 0.529 125 I N 2.581 123.167 120.570 0.027 0.000 2.474 125 I HA 0.274 4.445 4.170 0.001 0.000 0.294 125 I C -0.321 175.838 176.117 0.070 0.000 1.005 125 I CA -0.466 60.858 61.300 0.040 0.000 1.113 125 I CB 2.232 40.281 38.000 0.082 0.000 1.289 125 I HN 0.454 nan 8.210 nan 0.000 0.436 126 S N 5.506 121.216 115.700 0.017 0.000 2.505 126 S HA 0.306 4.776 4.470 0.001 0.000 0.280 126 S C -0.508 174.078 174.600 -0.023 0.000 1.197 126 S CA -0.617 57.560 58.200 -0.040 0.000 1.138 126 S CB -0.194 62.950 63.200 -0.094 0.000 1.010 126 S HN 0.427 nan 8.310 nan 0.000 0.480 127 Y N 1.349 121.664 120.300 0.024 0.000 2.480 127 Y HA 0.589 5.139 4.550 0.001 0.000 0.338 127 Y C 0.247 176.191 175.900 0.073 0.000 1.220 127 Y CA -0.440 57.700 58.100 0.067 0.000 1.430 127 Y CB 0.519 39.059 38.460 0.134 0.000 1.311 127 Y HN 0.404 nan 8.280 nan 0.000 0.575 128 N N 2.508 121.320 118.700 0.187 0.000 2.405 128 N HA 0.093 4.834 4.740 0.001 0.000 0.274 128 N C -0.053 175.596 175.510 0.232 0.000 1.170 128 N CA -0.752 52.345 53.050 0.079 0.000 0.848 128 N CB 1.072 39.477 38.487 -0.136 0.000 1.629 128 N HN 0.781 nan 8.380 nan 0.000 0.481 129 F N 2.968 123.071 119.950 0.254 0.000 2.307 129 F HA -0.021 4.506 4.527 0.000 0.000 0.301 129 F C 1.826 177.826 175.800 0.333 0.000 1.076 129 F CA 0.728 58.950 58.000 0.369 0.000 1.383 129 F CB -0.643 38.462 39.000 0.174 0.000 1.055 129 F HN 0.509 nan 8.300 nan 0.000 0.526 130 I N -0.593 119.647 120.570 -0.550 0.000 2.567 130 I HA 0.052 4.223 4.170 0.001 0.000 0.257 130 I C 2.227 178.256 176.117 -0.146 0.000 1.184 130 I CA 1.243 62.314 61.300 -0.383 0.000 1.451 130 I CB -1.371 36.345 38.000 -0.474 0.000 1.089 130 I HN 0.182 nan 8.210 nan 0.000 0.441 131 G N 0.659 109.340 108.800 -0.199 0.000 2.679 131 G HA2 0.113 4.074 3.960 0.001 0.000 0.212 131 G HA3 0.113 4.074 3.960 0.001 0.000 0.212 131 G C 0.302 174.914 174.900 -0.480 0.000 1.137 131 G CA -0.022 44.844 45.100 -0.389 0.000 0.787 131 G HN 0.337 nan 8.290 nan 0.000 0.534 132 F N -0.697 119.353 119.950 0.168 0.000 2.509 132 F HA 0.688 5.215 4.527 0.000 0.000 0.334 132 F C -0.091 175.847 175.800 0.231 0.000 1.060 132 F CA -1.162 56.977 58.000 0.233 0.000 0.997 132 F CB 2.000 41.181 39.000 0.303 0.000 1.271 132 F HN -0.156 nan 8.300 nan 0.000 0.488 133 D N 0.666 121.326 120.400 0.435 0.000 2.734 133 D HA 0.325 4.966 4.640 0.001 0.000 0.224 133 D C -2.110 174.275 176.300 0.141 0.000 1.222 133 D CA -0.450 53.728 54.000 0.297 0.000 0.761 133 D CB 1.726 42.642 40.800 0.194 0.000 1.569 133 D HN 0.389 nan 8.370 nan 0.000 0.477 134 L N 2.556 123.749 121.223 -0.049 0.000 2.334 134 L HA 0.730 5.070 4.340 0.001 0.000 0.276 134 L C -0.408 176.435 176.870 -0.045 0.000 1.014 134 L CA -0.077 54.605 54.840 -0.264 0.000 0.815 134 L CB 1.313 42.798 42.059 -0.957 0.000 1.268 134 L HN 0.482 nan 8.230 nan 0.000 0.428 135 R N 1.391 121.928 120.500 0.061 0.000 2.905 135 R HA 0.629 4.969 4.340 0.001 0.000 0.260 135 R C -1.477 174.979 176.300 0.261 0.000 1.086 135 R CA -0.827 55.355 56.100 0.137 0.000 0.978 135 R CB 1.641 32.001 30.300 0.100 0.000 1.215 135 R HN 0.793 nan 8.270 nan 0.000 0.480 136 D N -1.087 119.419 120.400 0.177 0.000 2.727 136 D HA 0.174 4.814 4.640 0.001 0.000 0.264 136 D C 0.491 176.796 176.300 0.009 0.000 1.101 136 D CA -0.777 53.259 54.000 0.060 0.000 1.122 136 D CB 0.457 41.292 40.800 0.058 0.000 1.390 136 D HN 0.073 nan 8.370 nan 0.000 0.606 137 K N -0.235 120.143 120.400 -0.038 0.000 2.089 137 K HA -0.211 4.109 4.320 0.001 0.000 0.210 137 K C 1.055 177.657 176.600 0.004 0.000 1.048 137 K CA 1.259 57.538 56.287 -0.015 0.000 0.926 137 K CB -0.467 32.026 32.500 -0.013 0.000 0.714 137 K HN 0.601 nan 8.250 nan 0.000 0.448 138 N N 0.724 119.433 118.700 0.014 0.000 2.398 138 N HA -0.122 4.619 4.740 0.001 0.000 0.188 138 N C -0.703 174.825 175.510 0.030 0.000 1.122 138 N CA 0.578 53.641 53.050 0.021 0.000 0.866 138 N CB 0.185 38.687 38.487 0.024 0.000 0.970 138 N HN 0.103 nan 8.380 nan 0.000 0.462 139 D N 0.721 121.144 120.400 0.039 0.000 2.767 139 D HA -0.196 4.445 4.640 0.001 0.000 0.239 139 D C -0.867 175.466 176.300 0.056 0.000 1.103 139 D CA 0.595 54.623 54.000 0.046 0.000 0.710 139 D CB -1.235 39.584 40.800 0.032 0.000 1.084 139 D HN 0.345 nan 8.370 nan 0.000 0.435 140 Q N 0.479 120.323 119.800 0.072 0.000 2.348 140 Q HA 0.602 4.942 4.340 0.001 0.000 0.265 140 Q C -0.695 175.364 176.000 0.097 0.000 0.998 140 Q CA -0.568 55.282 55.803 0.079 0.000 0.831 140 Q CB 1.392 30.177 28.738 0.079 0.000 1.251 140 Q HN 0.167 nan 8.270 nan 0.000 0.456 141 S N 1.837 117.590 115.700 0.090 0.000 2.560 141 S HA 0.263 4.734 4.470 0.001 0.000 0.284 141 S C -0.486 174.178 174.600 0.106 0.000 1.327 141 S CA -0.436 57.824 58.200 0.100 0.000 1.055 141 S CB 0.634 63.898 63.200 0.107 0.000 0.868 141 S HN 0.496 nan 8.310 nan 0.000 0.506 142 V N 4.559 124.536 119.914 0.104 0.000 2.376 142 V HA 0.288 4.408 4.120 0.001 0.000 0.287 142 V C 0.431 176.669 176.094 0.241 0.000 1.015 142 V CA -0.804 61.565 62.300 0.114 0.000 0.834 142 V CB 1.178 32.998 31.823 -0.005 0.000 1.001 142 V HN 0.787 nan 8.190 nan 0.000 0.428 143 R N 5.641 126.257 120.500 0.194 0.000 2.587 143 R HA 0.047 4.388 4.340 0.001 0.000 0.268 143 R C -2.222 174.194 176.300 0.195 0.000 0.978 143 R CA -0.366 55.848 56.100 0.190 0.000 1.097 143 R CB 0.177 30.554 30.300 0.129 0.000 0.917 143 R HN 0.480 nan 8.270 nan 0.000 0.414 144 P HA 0.221 nan 4.420 nan 0.000 0.282 144 P C -0.945 176.267 177.300 -0.146 0.000 1.259 144 P CA -0.439 62.507 63.100 -0.257 0.000 0.826 144 P CB 1.472 33.048 31.700 -0.205 0.000 1.064 145 V N -1.341 118.444 119.914 -0.215 0.000 3.159 145 V HA 0.856 4.977 4.120 0.001 0.000 0.308 145 V C -0.953 175.181 176.094 0.066 0.000 1.190 145 V CA -1.010 61.290 62.300 -0.001 0.000 1.037 145 V CB 1.794 33.605 31.823 -0.020 0.000 1.060 145 V HN 0.616 nan 8.190 nan 0.000 0.437 146 F N -0.080 119.830 119.950 -0.067 0.000 2.650 146 F HA 1.018 5.545 4.527 0.000 0.000 0.320 146 F C -0.406 175.399 175.800 0.007 0.000 1.091 146 F CA -0.411 57.547 58.000 -0.071 0.000 0.962 146 F CB 1.495 40.432 39.000 -0.104 0.000 1.363 146 F HN 1.138 nan 8.300 nan 0.000 0.482 147 S N 0.063 115.759 115.700 -0.006 0.000 2.552 147 S HA 0.454 4.924 4.470 0.001 0.000 0.272 147 S C -0.509 174.109 174.600 0.029 0.000 1.150 147 S CA -0.773 57.370 58.200 -0.096 0.000 0.849 147 S CB 1.058 64.230 63.200 -0.046 0.000 1.113 147 S HN 0.707 nan 8.310 nan 0.000 0.458 148 I N 1.091 121.664 120.570 0.005 0.000 3.334 148 I HA 0.045 4.216 4.170 0.001 0.000 0.282 148 I C 1.736 177.863 176.117 0.017 0.000 1.313 148 I CA 0.804 62.123 61.300 0.032 0.000 1.396 148 I CB -1.106 36.903 38.000 0.015 0.000 1.054 148 I HN 0.757 nan 8.210 nan 0.000 0.495 149 E N 1.153 121.357 120.200 0.008 0.000 2.494 149 E HA -0.022 4.328 4.350 0.001 0.000 0.193 149 E C 0.368 176.972 176.600 0.007 0.000 1.074 149 E CA 0.376 56.779 56.400 0.004 0.000 0.867 149 E CB -0.038 29.662 29.700 -0.001 0.000 0.924 149 E HN 0.542 nan 8.360 nan 0.000 0.502 150 E N -0.103 120.108 120.200 0.018 0.000 2.858 150 E HA 0.089 4.440 4.350 0.001 0.000 0.195 150 E C -0.167 176.449 176.600 0.026 0.000 0.952 150 E CA -0.017 56.392 56.400 0.015 0.000 1.294 150 E CB 0.609 30.315 29.700 0.011 0.000 1.048 150 E HN 0.131 nan 8.360 nan 0.000 0.485 151 K N 0.658 121.078 120.400 0.034 0.000 2.611 151 K HA 0.245 4.566 4.320 0.001 0.000 0.280 151 K C 1.378 177.992 176.600 0.023 0.000 0.964 151 K CA 0.855 57.165 56.287 0.038 0.000 1.029 151 K CB -1.014 31.505 32.500 0.031 0.000 0.862 151 K HN 0.687 nan 8.250 nan 0.000 0.501 152 G N 0.357 109.170 108.800 0.023 0.000 2.220 152 G HA2 -0.334 3.626 3.960 0.001 0.000 0.269 152 G HA3 -0.334 3.626 3.960 0.001 0.000 0.269 152 G C 1.060 175.967 174.900 0.012 0.000 0.977 152 G CA 1.225 46.334 45.100 0.015 0.000 0.634 152 G HN 0.973 nan 8.290 nan 0.000 0.539 153 R N -0.616 119.890 120.500 0.009 0.000 2.509 153 R HA 0.438 4.778 4.340 0.001 0.000 0.297 153 R C 0.907 177.204 176.300 -0.004 0.000 0.951 153 R CA -0.376 55.723 56.100 -0.001 0.000 1.103 153 R CB 0.221 30.515 30.300 -0.010 0.000 1.283 153 R HN 0.416 nan 8.270 nan 0.000 0.534 154 I N 2.095 122.666 120.570 0.003 0.000 2.618 154 I HA -0.047 4.124 4.170 0.001 0.000 0.284 154 I C 0.645 176.756 176.117 -0.010 0.000 1.146 154 I CA 0.263 61.556 61.300 -0.012 0.000 1.425 154 I CB 0.613 38.608 38.000 -0.009 0.000 1.383 154 I HN 0.138 nan 8.210 nan 0.000 0.562 158 G N -1.195 106.829 108.800 -1.293 0.000 2.341 158 G HA2 0.779 4.739 3.960 0.001 0.000 0.299 158 G HA3 0.779 4.739 3.960 0.001 0.000 0.299 158 G C -0.596 174.071 174.900 -0.388 0.000 1.274 158 G CA 0.639 45.333 45.100 -0.677 0.000 0.853 158 G HN 1.653 nan 8.290 nan 0.000 0.493 159 T N -1.674 112.884 114.554 0.006 0.000 2.824 159 T HA 0.662 5.012 4.350 0.001 0.000 0.280 159 T C -0.926 173.912 174.700 0.230 0.000 0.995 159 T CA -0.571 61.582 62.100 0.090 0.000 1.009 159 T CB 1.979 70.871 68.868 0.041 0.000 0.955 159 T HN 1.013 nan 8.240 nan 0.000 0.452 160 L N 3.976 125.322 121.223 0.205 0.000 2.442 160 L HA 0.556 4.897 4.340 0.001 0.000 0.261 160 L C -0.247 176.673 176.870 0.084 0.000 1.000 160 L CA -0.805 54.127 54.840 0.154 0.000 0.882 160 L CB 1.185 43.341 42.059 0.162 0.000 1.207 160 L HN 0.769 nan 8.230 nan 0.000 0.443 161 V N 3.471 123.420 119.914 0.058 0.000 3.051 161 V HA 0.289 4.409 4.120 0.001 0.000 0.306 161 V C 0.862 176.975 176.094 0.031 0.000 1.083 161 V CA 0.135 62.457 62.300 0.036 0.000 1.104 161 V CB 1.770 33.609 31.823 0.027 0.000 1.027 161 V HN 0.911 nan 8.190 nan 0.000 0.483 162 S N 3.979 119.694 115.700 0.025 0.000 2.702 162 S HA 0.263 4.733 4.470 0.001 0.000 0.314 162 S C 1.260 175.872 174.600 0.021 0.000 1.244 162 S CA 1.011 59.226 58.200 0.026 0.000 1.058 162 S CB -0.532 62.682 63.200 0.023 0.000 0.783 162 S HN 2.456 nan 8.310 nan 0.000 0.503 163 G N 4.017 112.829 108.800 0.021 0.000 2.199 163 G HA2 -0.196 3.764 3.960 0.001 0.000 0.254 163 G HA3 -0.196 3.764 3.960 0.001 0.000 0.254 163 G C 0.130 175.032 174.900 0.004 0.000 0.982 163 G CA 0.298 45.406 45.100 0.012 0.000 0.632 163 G HN 0.669 nan 8.290 nan 0.000 0.529 164 K N 0.645 121.049 120.400 0.007 0.000 2.087 164 K HA 0.603 4.923 4.320 0.001 0.000 0.255 164 K C 0.384 176.972 176.600 -0.020 0.000 0.988 164 K CA -0.235 56.051 56.287 -0.002 0.000 0.915 164 K CB 1.122 33.628 32.500 0.010 0.000 1.043 164 K HN 0.319 nan 8.250 nan 0.000 0.457 165 K N 0.497 120.875 120.400 -0.038 0.000 2.259 165 K HA 0.515 4.835 4.320 0.001 0.000 0.249 165 K C -1.193 175.350 176.600 -0.094 0.000 0.942 165 K CA -0.875 55.371 56.287 -0.069 0.000 0.816 165 K CB 2.339 34.797 32.500 -0.070 0.000 1.155 165 K HN 0.204 nan 8.250 nan 0.000 0.428 166 V N 1.819 121.641 119.914 -0.153 0.000 2.686 166 V HA 0.465 4.585 4.120 0.001 0.000 0.306 166 V C -1.404 174.567 176.094 -0.205 0.000 1.065 166 V CA -0.176 61.997 62.300 -0.213 0.000 0.894 166 V CB 2.206 33.761 31.823 -0.446 0.000 1.004 166 V HN 0.809 nan 8.190 nan 0.000 0.424 167 T N 5.020 119.481 114.554 -0.154 0.000 2.863 167 T HA 0.929 5.279 4.350 0.001 0.000 0.285 167 T C 0.002 174.634 174.700 -0.114 0.000 1.009 167 T CA 0.055 62.073 62.100 -0.137 0.000 0.989 167 T CB 1.578 70.381 68.868 -0.107 0.000 1.004 167 T HN 1.289 nan 8.240 nan 0.000 0.455 168 G N 0.332 109.064 108.800 -0.114 0.000 2.554 168 G HA2 0.656 4.616 3.960 0.001 0.000 0.306 168 G HA3 0.656 4.616 3.960 0.001 0.000 0.306 168 G C -1.529 173.314 174.900 -0.095 0.000 1.320 168 G CA -0.229 44.821 45.100 -0.083 0.000 0.800 168 G HN 1.069 nan 8.290 nan 0.000 0.481 169 V N -1.718 118.148 119.914 -0.080 0.000 2.876 169 V HA 0.888 5.008 4.120 0.001 0.000 0.312 169 V C -1.174 174.855 176.094 -0.107 0.000 1.085 169 V CA -1.040 61.209 62.300 -0.085 0.000 0.945 169 V CB 1.762 33.554 31.823 -0.051 0.000 1.017 169 V HN 0.718 nan 8.190 nan 0.000 0.428 170 L N 3.402 124.561 121.223 -0.107 0.000 2.330 170 L HA 0.974 5.315 4.340 0.001 0.000 0.271 170 L C 0.432 177.212 176.870 -0.149 0.000 1.013 170 L CA 0.015 54.764 54.840 -0.152 0.000 0.816 170 L CB 1.213 43.243 42.059 -0.049 0.000 1.287 170 L HN 1.250 nan 8.230 nan 0.000 0.435 171 S N 1.166 116.632 115.700 -0.391 0.000 2.540 171 S HA 0.798 5.269 4.470 0.001 0.000 0.275 171 S C -1.361 172.891 174.600 -0.581 0.000 1.123 171 S CA -0.417 57.612 58.200 -0.285 0.000 0.907 171 S CB 1.364 64.462 63.200 -0.169 0.000 1.081 171 S HN 0.360 nan 8.310 nan 0.000 0.476 172 Y N 0.154 120.375 120.300 -0.132 0.000 2.504 172 Y HA 0.614 5.165 4.550 0.001 0.000 0.344 172 Y C 0.229 175.983 175.900 -0.244 0.000 1.023 172 Y CA -1.350 56.650 58.100 -0.167 0.000 1.020 172 Y CB 1.460 39.819 38.460 -0.170 0.000 1.282 172 Y HN 0.724 nan 8.280 nan 0.000 0.454 173 V N 2.923 122.765 119.914 -0.120 0.000 2.389 173 V HA 0.732 4.853 4.120 0.001 0.000 0.264 173 V C -0.012 176.006 176.094 -0.126 0.000 1.049 173 V CA -0.067 62.113 62.300 -0.200 0.000 0.932 173 V CB -0.281 31.401 31.823 -0.234 0.000 1.011 173 V HN 0.775 nan 8.190 nan 0.000 0.475 174 I N 4.273 124.767 120.570 -0.127 0.000 2.689 174 I HA 0.908 5.078 4.170 0.001 0.000 0.299 174 I C -1.378 174.737 176.117 -0.004 0.000 1.059 174 I CA -2.306 58.932 61.300 -0.102 0.000 1.055 174 I CB 0.795 38.662 38.000 -0.222 0.000 1.243 174 I HN 0.769 nan 8.210 nan 0.000 0.425 180 K N 1.161 121.600 120.400 0.066 0.000 2.449 180 K HA 0.573 4.893 4.320 0.001 0.000 0.257 180 K C -1.069 175.583 176.600 0.087 0.000 0.989 180 K CA -0.638 55.739 56.287 0.149 0.000 0.916 180 K CB 0.698 33.368 32.500 0.283 0.000 1.136 180 K HN 0.895 nan 8.250 nan 0.000 0.439 181 H N 2.591 121.483 119.070 -0.296 0.000 2.533 181 H HA 0.178 4.735 4.556 0.000 0.000 0.281 181 H C -0.975 174.131 175.328 -0.370 0.000 1.238 181 H CA -0.596 55.294 56.048 -0.262 0.000 1.024 181 H CB -0.031 29.566 29.762 -0.275 0.000 1.604 181 H HN 0.459 nan 8.280 nan 0.000 0.531 182 Y N 0.521 120.868 120.300 0.078 0.000 2.419 182 Y HA 0.312 4.862 4.550 0.001 0.000 0.328 182 Y C 0.660 176.575 175.900 0.026 0.000 1.162 182 Y CA -0.790 57.323 58.100 0.021 0.000 1.174 182 Y CB 1.830 40.269 38.460 -0.035 0.000 1.228 182 Y HN 0.025 nan 8.280 nan 0.000 0.473 183 T N 3.964 118.638 114.554 0.199 0.000 2.812 183 T HA 0.379 4.729 4.350 0.001 0.000 0.282 183 T C -1.097 173.676 174.700 0.122 0.000 0.990 183 T CA -0.584 61.601 62.100 0.141 0.000 0.960 183 T CB 0.828 69.764 68.868 0.113 0.000 0.948 183 T HN 0.389 nan 8.240 nan 0.000 0.438 184 L N 5.103 126.416 121.223 0.150 0.000 2.326 184 L HA 0.674 5.014 4.340 0.001 0.000 0.278 184 L C -0.865 176.159 176.870 0.256 0.000 1.092 184 L CA -0.077 54.870 54.840 0.179 0.000 0.810 184 L CB 0.757 42.961 42.059 0.242 0.000 1.153 184 L HN 0.425 nan 8.230 nan 0.000 0.439 185 V N 5.257 125.330 119.914 0.264 0.000 2.540 185 V HA 0.384 4.504 4.120 0.001 0.000 0.302 185 V C -1.217 175.056 176.094 0.299 0.000 1.035 185 V CA -0.684 61.770 62.300 0.258 0.000 0.873 185 V CB 1.336 33.258 31.823 0.167 0.000 0.992 185 V HN 0.664 nan 8.190 nan 0.000 0.428 186 Y N 4.289 124.628 120.300 0.065 0.000 2.361 186 Y HA 0.568 5.118 4.550 0.001 0.000 0.337 186 Y C -0.491 175.342 175.900 -0.113 0.000 0.965 186 Y CA -1.199 56.766 58.100 -0.225 0.000 1.091 186 Y CB 1.771 39.843 38.460 -0.646 0.000 1.182 186 Y HN 0.671 nan 8.280 nan 0.000 0.450 187 N N 8.681 127.007 118.700 -0.624 0.000 2.518 187 N HA 0.295 5.035 4.740 0.001 0.000 0.254 187 N C -2.311 172.712 175.510 -0.810 0.000 0.979 187 N CA -2.208 50.553 53.050 -0.480 0.000 0.930 187 N CB 2.337 40.712 38.487 -0.187 0.000 1.152 187 N HN 0.427 nan 8.380 nan 0.000 0.505 188 P HA -0.128 nan 4.420 nan 0.000 0.220 188 P C 1.363 178.534 177.300 -0.216 0.000 1.148 188 P CA 0.744 63.445 63.100 -0.665 0.000 0.803 188 P CB 0.116 31.555 31.700 -0.435 0.000 0.782 189 F N 0.830 120.644 119.950 -0.226 0.000 2.113 189 F HA -0.108 4.420 4.527 0.000 0.000 0.297 189 F C 2.196 177.908 175.800 -0.146 0.000 1.103 189 F CA 1.237 59.160 58.000 -0.127 0.000 1.248 189 F CB -0.864 38.084 39.000 -0.086 0.000 0.999 189 F HN -0.289 nan 8.300 nan 0.000 0.475 190 L N -0.036 121.075 121.223 -0.186 0.000 2.156 190 L HA -0.075 4.265 4.340 0.001 0.000 0.208 190 L C 2.605 179.298 176.870 -0.296 0.000 1.095 190 L CA 1.502 56.184 54.840 -0.264 0.000 0.770 190 L CB -1.743 40.224 42.059 -0.154 0.000 0.914 190 L HN 0.307 nan 8.230 nan 0.000 0.439 191 A N -0.924 121.710 122.820 -0.311 0.000 2.015 191 A HA -0.157 4.163 4.320 0.001 0.000 0.219 191 A C 0.865 178.385 177.584 -0.105 0.000 1.163 191 A CA 0.781 52.686 52.037 -0.219 0.000 0.646 191 A CB -0.338 18.552 19.000 -0.184 0.000 0.806 191 A HN 0.359 nan 8.150 nan 0.000 0.448 192 D N -1.273 119.025 120.400 -0.170 0.000 2.329 192 D HA 0.315 4.956 4.640 0.001 0.000 0.232 192 D C 0.381 176.542 176.300 -0.232 0.000 1.088 192 D CA 0.085 54.002 54.000 -0.139 0.000 0.835 192 D CB 1.209 41.940 40.800 -0.115 0.000 1.078 192 D HN -0.044 nan 8.370 nan 0.000 0.495 193 T N 2.928 117.376 114.554 -0.176 0.000 3.122 193 T HA 0.027 4.377 4.350 0.001 0.000 0.250 193 T C 0.577 175.182 174.700 -0.160 0.000 1.067 193 T CA -0.386 61.598 62.100 -0.193 0.000 0.966 193 T CB -0.432 68.335 68.868 -0.168 0.000 1.002 193 T HN 0.265 nan 8.240 nan 0.000 0.542 194 N N 1.774 120.390 118.700 -0.140 0.000 2.429 194 N HA -0.020 4.720 4.740 0.001 0.000 0.271 194 N C 1.270 176.716 175.510 -0.108 0.000 1.272 194 N CA 0.231 53.217 53.050 -0.106 0.000 0.921 194 N CB 0.931 39.364 38.487 -0.090 0.000 1.128 194 N HN 0.344 nan 8.380 nan 0.000 0.481 195 S N 1.035 116.685 115.700 -0.084 0.000 2.562 195 S HA -0.080 4.390 4.470 0.001 0.000 0.221 195 S C 1.599 176.173 174.600 -0.044 0.000 0.975 195 S CA 0.526 58.686 58.200 -0.067 0.000 0.918 195 S CB -0.174 62.991 63.200 -0.057 0.000 0.772 195 S HN 0.542 nan 8.310 nan 0.000 0.531 196 S N 2.240 117.915 115.700 -0.043 0.000 2.527 196 S HA 0.034 4.504 4.470 0.001 0.000 0.222 196 S C 0.780 175.366 174.600 -0.024 0.000 0.985 196 S CA 0.311 58.493 58.200 -0.029 0.000 0.921 196 S CB -0.570 62.613 63.200 -0.029 0.000 0.772 196 S HN 0.752 nan 8.310 nan 0.000 0.529 197 N N -0.230 118.452 118.700 -0.030 0.000 2.536 197 N HA 0.196 4.937 4.740 0.001 0.000 0.286 197 N C 0.246 175.763 175.510 0.012 0.000 1.577 197 N CA -0.164 52.875 53.050 -0.018 0.000 0.883 197 N CB -0.446 38.014 38.487 -0.045 0.000 1.390 197 N HN 0.047 nan 8.380 nan 0.000 0.491 198 T N 0.154 114.726 114.554 0.030 0.000 2.674 198 T HA -0.088 4.262 4.350 0.001 0.000 0.265 198 T C 1.285 176.107 174.700 0.204 0.000 1.039 198 T CA 1.290 63.460 62.100 0.116 0.000 1.150 198 T CB -0.004 68.917 68.868 0.089 0.000 0.864 198 T HN 0.205 nan 8.240 nan 0.000 0.427 199 E N 1.242 121.509 120.200 0.111 0.000 2.338 199 E HA -0.090 4.261 4.350 0.001 0.000 0.197 199 E C 1.921 178.559 176.600 0.063 0.000 1.007 199 E CA 0.800 57.246 56.400 0.077 0.000 0.849 199 E CB -0.175 29.550 29.700 0.042 0.000 0.774 199 E HN 0.666 nan 8.360 nan 0.000 0.506 200 E N -0.027 120.215 120.200 0.070 0.000 2.385 200 E HA 0.041 4.391 4.350 0.001 0.000 0.194 200 E C 1.515 178.176 176.600 0.103 0.000 1.013 200 E CA 0.233 56.670 56.400 0.062 0.000 0.866 200 E CB 0.172 29.893 29.700 0.036 0.000 0.832 200 E HN 0.051 nan 8.360 nan 0.000 0.500 201 R N 0.175 120.769 120.500 0.156 0.000 2.362 201 R HA 0.132 4.473 4.340 0.001 0.000 0.227 201 R C 1.830 178.279 176.300 0.249 0.000 0.905 201 R CA -0.062 56.187 56.100 0.249 0.000 1.067 201 R CB 0.465 30.919 30.300 0.257 0.000 1.078 201 R HN -0.010 nan 8.270 nan 0.000 0.516 202 V N 1.784 121.720 119.914 0.037 0.000 2.720 202 V HA -0.239 3.882 4.120 0.001 0.000 0.256 202 V C 1.380 177.269 176.094 -0.342 0.000 1.082 202 V CA 1.792 63.837 62.300 -0.426 0.000 1.101 202 V CB -0.195 31.434 31.823 -0.325 0.000 0.693 202 V HN 0.275 nan 8.190 nan 0.000 0.479 203 K N -0.272 120.060 120.400 -0.113 0.000 2.442 203 K HA -0.073 4.248 4.320 0.001 0.000 0.198 203 K C 1.202 177.778 176.600 -0.041 0.000 1.042 203 K CA 1.228 57.471 56.287 -0.072 0.000 0.958 203 K CB -0.155 32.339 32.500 -0.010 0.000 0.766 203 K HN 0.444 nan 8.250 nan 0.000 0.474 204 D N 1.186 121.588 120.400 0.004 0.000 2.340 204 D HA -0.072 4.569 4.640 0.001 0.000 0.220 204 D C 0.075 176.414 176.300 0.065 0.000 1.039 204 D CA 0.556 54.611 54.000 0.091 0.000 0.866 204 D CB -0.092 40.830 40.800 0.203 0.000 0.913 204 D HN 0.055 nan 8.370 nan 0.000 0.523 205 D N 1.151 121.474 120.400 -0.129 0.000 2.482 205 D HA 0.088 4.728 4.640 0.001 0.000 0.244 205 D C -0.368 175.887 176.300 -0.075 0.000 1.242 205 D CA 0.215 54.123 54.000 -0.152 0.000 1.097 205 D CB -0.472 40.043 40.800 -0.476 0.000 1.109 205 D HN 0.161 nan 8.370 nan 0.000 0.510 206 I N 1.567 122.136 120.570 -0.002 0.000 2.752 206 I HA 0.132 4.302 4.170 0.001 0.000 0.295 206 I C -0.505 175.569 176.117 -0.071 0.000 1.219 206 I CA -1.075 60.181 61.300 -0.074 0.000 1.030 206 I CB 2.312 40.227 38.000 -0.141 0.000 1.259 206 I HN -0.118 nan 8.210 nan 0.000 0.423 207 D N 4.341 124.660 120.400 -0.136 0.000 2.308 207 D HA 0.311 4.951 4.640 0.001 0.000 0.251 207 D C -1.237 174.968 176.300 -0.159 0.000 1.127 207 D CA 0.566 54.528 54.000 -0.063 0.000 0.876 207 D CB 0.641 41.419 40.800 -0.037 0.000 1.176 207 D HN 0.161 nan 8.370 nan 0.000 0.446 208 Y N 1.673 122.017 120.300 0.074 0.000 2.345 208 Y HA 0.344 4.894 4.550 0.000 0.000 0.331 208 Y C -0.055 175.980 175.900 0.223 0.000 0.959 208 Y CA -0.796 57.416 58.100 0.187 0.000 1.204 208 Y CB 0.869 39.534 38.460 0.341 0.000 1.135 208 Y HN 0.094 nan 8.280 nan 0.000 0.477 209 L N 4.385 125.774 121.223 0.276 0.000 2.307 209 L HA 0.699 5.039 4.340 0.001 0.000 0.282 209 L C -0.636 176.396 176.870 0.270 0.000 1.051 209 L CA -1.115 53.866 54.840 0.236 0.000 0.804 209 L CB 1.077 43.212 42.059 0.126 0.000 1.197 209 L HN 0.255 nan 8.230 nan 0.000 0.431 210 V N 1.810 121.890 119.914 0.277 0.000 2.398 210 V HA 0.343 4.463 4.120 0.001 0.000 0.282 210 V C 0.441 176.649 176.094 0.189 0.000 1.014 210 V CA -0.901 61.560 62.300 0.268 0.000 0.838 210 V CB 1.094 33.143 31.823 0.375 0.000 1.018 210 V HN 0.826 nan 8.190 nan 0.000 0.432 211 K N 4.224 124.705 120.400 0.134 0.000 2.401 211 K HA 0.530 4.850 4.320 0.001 0.000 0.278 211 K C 0.181 176.847 176.600 0.111 0.000 1.018 211 K CA 0.022 56.372 56.287 0.105 0.000 0.981 211 K CB 0.187 32.725 32.500 0.064 0.000 0.933 211 K HN 0.753 nan 8.250 nan 0.000 0.477 212 L N 2.517 123.810 121.223 0.117 0.000 2.888 212 L HA 0.103 4.443 4.340 0.001 0.000 0.237 212 L C 0.874 177.802 176.870 0.096 0.000 1.288 212 L CA -0.362 54.545 54.840 0.112 0.000 1.110 212 L CB -0.309 41.828 42.059 0.130 0.000 1.441 212 L HN 0.871 nan 8.230 nan 0.000 0.474 213 D N 0.000 120.446 120.400 0.077 0.000 6.856 213 D HA 0.000 4.640 4.640 0.001 0.000 0.175 213 D CA 0.000 54.036 54.000 0.060 0.000 0.868 213 D CB 0.000 40.822 40.800 0.037 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683