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 1fak_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAXXXXX XXXXGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQXXXKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWXXXXXGK KTAKTNTNEF LIDVXXXXXY cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEcM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.716 174.700 0.026 0.000 1.109 6 T CA 0.000 62.109 62.100 0.016 0.000 1.349 6 T CB 0.000 68.873 68.868 0.008 0.000 0.612 7 V N -0.546 119.394 119.914 0.044 0.000 2.966 7 V HA 1.018 5.138 4.120 -0.000 0.000 0.317 7 V C 0.449 176.608 176.094 0.107 0.000 1.070 7 V CA -1.074 61.272 62.300 0.077 0.000 1.008 7 V CB 1.147 33.035 31.823 0.108 0.000 1.070 7 V HN 1.499 nan 8.190 nan 0.000 0.457 8 A N 1.876 124.760 122.820 0.107 0.000 2.292 8 A HA 0.869 5.189 4.320 -0.000 0.000 0.319 8 A C 0.459 178.159 177.584 0.193 0.000 1.206 8 A CA -0.150 51.946 52.037 0.099 0.000 0.835 8 A CB 0.609 19.616 19.000 0.012 0.000 1.164 8 A HN 2.025 nan 8.150 nan 0.000 0.505 9 A N 1.638 124.533 122.820 0.125 0.000 2.445 9 A HA 0.572 4.892 4.320 -0.000 0.000 0.242 9 A C -0.209 177.437 177.584 0.104 0.000 1.075 9 A CA 0.304 52.374 52.037 0.056 0.000 0.777 9 A CB -0.207 18.575 19.000 -0.365 0.000 1.013 9 A HN 1.737 nan 8.150 nan 0.000 0.493 10 Y N -1.246 119.059 120.300 0.009 0.000 2.644 10 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 10 Y C -0.220 175.692 175.900 0.020 0.000 1.119 10 Y CA -2.071 56.026 58.100 -0.006 0.000 1.060 10 Y CB 0.707 39.165 38.460 -0.003 0.000 1.294 10 Y HN 0.640 nan 8.280 nan 0.000 0.472 11 N N 0.480 119.211 118.700 0.052 0.000 2.699 11 N HA -0.159 4.581 4.740 -0.000 0.000 0.257 11 N C -1.741 173.728 175.510 -0.068 0.000 1.077 11 N CA 0.503 53.547 53.050 -0.009 0.000 0.702 11 N CB -1.052 37.401 38.487 -0.058 0.000 0.886 11 N HN 0.723 nan 8.380 nan 0.000 0.549 12 L N 0.846 122.033 121.223 -0.059 0.000 2.361 12 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 12 L C 0.661 177.435 176.870 -0.161 0.000 1.113 12 L CA 0.584 55.351 54.840 -0.122 0.000 0.849 12 L CB 0.909 42.862 42.059 -0.177 0.000 1.155 12 L HN 0.243 nan 8.230 nan 0.000 0.452 13 T N 0.316 114.748 114.554 -0.204 0.000 2.886 13 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 13 T C -0.913 173.646 174.700 -0.234 0.000 1.012 13 T CA -0.693 61.309 62.100 -0.163 0.000 0.982 13 T CB 0.706 69.536 68.868 -0.063 0.000 1.018 13 T HN 0.262 nan 8.240 nan 0.000 0.451 14 W N 2.416 123.654 121.300 -0.103 0.000 2.311 14 W HA 0.472 5.132 4.660 -0.000 0.000 0.310 14 W C 0.541 176.943 176.519 -0.196 0.000 1.274 14 W CA -0.727 56.472 57.345 -0.244 0.000 1.215 14 W CB 0.802 29.987 29.460 -0.458 0.000 1.227 14 W HN 0.116 nan 8.180 nan 0.000 0.523 15 K N 3.218 123.639 120.400 0.035 0.000 2.449 15 K HA 0.386 4.706 4.320 -0.000 0.000 0.257 15 K C -0.888 175.715 176.600 0.005 0.000 0.989 15 K CA -0.512 55.780 56.287 0.008 0.000 0.916 15 K CB 1.738 34.222 32.500 -0.027 0.000 1.136 15 K HN 0.317 nan 8.250 nan 0.000 0.439 16 S N 1.684 117.396 115.700 0.019 0.000 2.672 16 S HA 0.541 5.011 4.470 -0.000 0.000 0.291 16 S C -1.224 173.390 174.600 0.023 0.000 1.145 16 S CA -0.345 57.878 58.200 0.039 0.000 1.013 16 S CB 1.006 64.269 63.200 0.105 0.000 1.017 16 S HN 0.399 nan 8.310 nan 0.000 0.487 17 T N 4.653 119.210 114.554 0.006 0.000 2.937 17 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 17 T C -0.414 174.273 174.700 -0.022 0.000 0.991 17 T CA -0.577 61.507 62.100 -0.025 0.000 0.990 17 T CB 0.935 69.796 68.868 -0.012 0.000 0.991 17 T HN 0.722 nan 8.240 nan 0.000 0.440 18 N N 1.965 120.617 118.700 -0.081 0.000 2.727 18 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 18 N C 0.144 175.755 175.510 0.169 0.000 1.048 18 N CA 0.830 53.879 53.050 -0.002 0.000 0.714 18 N CB -1.380 37.151 38.487 0.074 0.000 0.959 18 N HN 0.815 nan 8.380 nan 0.000 0.544 19 F N -4.284 115.740 119.950 0.124 0.000 2.619 19 F HA -0.321 4.206 4.527 -0.000 0.000 0.425 19 F C 0.991 176.855 175.800 0.107 0.000 0.575 19 F CA 1.251 59.330 58.000 0.131 0.000 1.289 19 F CB -1.278 37.791 39.000 0.114 0.000 1.859 19 F HN 0.131 nan 8.300 nan 0.000 0.280 20 K N 2.129 122.634 120.400 0.176 0.000 2.378 20 K HA 0.442 4.762 4.320 -0.000 0.000 0.288 20 K C -0.405 176.256 176.600 0.103 0.000 1.057 20 K CA 0.565 56.925 56.287 0.121 0.000 0.971 20 K CB 0.561 33.100 32.500 0.066 0.000 0.975 20 K HN 0.130 nan 8.250 nan 0.000 0.475 21 T N 6.208 120.829 114.554 0.111 0.000 2.833 21 T HA 0.478 4.828 4.350 -0.000 0.000 0.297 21 T C -0.351 174.395 174.700 0.077 0.000 1.015 21 T CA -0.589 61.560 62.100 0.082 0.000 0.963 21 T CB 0.176 69.106 68.868 0.103 0.000 0.955 21 T HN 0.453 nan 8.240 nan 0.000 0.449 22 I N 3.469 124.063 120.570 0.040 0.000 2.465 22 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 22 I C -0.729 175.357 176.117 -0.051 0.000 1.014 22 I CA -1.196 60.106 61.300 0.003 0.000 1.093 22 I CB 2.045 40.029 38.000 -0.027 0.000 1.267 22 I HN 0.374 nan 8.210 nan 0.000 0.431 23 L N 6.442 127.604 121.223 -0.101 0.000 2.289 23 L HA 0.465 4.805 4.340 -0.000 0.000 0.285 23 L C -0.458 176.340 176.870 -0.120 0.000 1.049 23 L CA 0.406 55.080 54.840 -0.277 0.000 0.804 23 L CB 0.844 42.601 42.059 -0.503 0.000 1.195 23 L HN 0.557 nan 8.230 nan 0.000 0.428 24 E N 4.014 124.110 120.200 -0.173 0.000 2.227 24 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 24 E C -1.677 174.851 176.600 -0.120 0.000 0.907 24 E CA -0.492 55.759 56.400 -0.248 0.000 0.786 24 E CB 1.651 31.200 29.700 -0.253 0.000 1.191 24 E HN 0.670 nan 8.360 nan 0.000 0.411 25 W N 0.675 121.777 121.300 -0.330 0.000 3.018 25 W HA 0.603 5.263 4.660 -0.000 0.000 0.382 25 W C -1.090 175.185 176.519 -0.407 0.000 1.161 25 W CA -0.705 56.404 57.345 -0.393 0.000 1.144 25 W CB 0.753 29.939 29.460 -0.456 0.000 1.499 25 W HN 0.233 nan 8.180 nan 0.000 0.596 26 E N 1.142 121.163 120.200 -0.298 0.000 2.392 26 E HA 0.483 4.833 4.350 -0.000 0.000 0.269 26 E C -2.581 173.849 176.600 -0.284 0.000 0.924 26 E CA -2.045 54.087 56.400 -0.446 0.000 0.784 26 E CB 3.377 32.517 29.700 -0.933 0.000 1.292 26 E HN 0.130 nan 8.360 nan 0.000 0.447 27 P HA 0.289 nan 4.420 nan 0.000 0.289 27 P C -1.111 176.277 177.300 0.145 0.000 1.300 27 P CA -0.776 62.358 63.100 0.055 0.000 0.828 27 P CB 1.135 33.000 31.700 0.276 0.000 1.235 28 K N 1.208 121.661 120.400 0.088 0.000 2.412 28 K HA 0.229 4.549 4.320 -0.000 0.000 0.281 28 K C -1.748 174.953 176.600 0.168 0.000 1.027 28 K CA -1.174 55.176 56.287 0.106 0.000 0.989 28 K CB -0.673 31.852 32.500 0.042 0.000 0.935 28 K HN 0.383 nan 8.250 nan 0.000 0.475 29 P HA 0.062 nan 4.420 nan 0.000 0.275 29 P C -0.963 176.374 177.300 0.062 0.000 1.227 29 P CA -0.340 62.832 63.100 0.121 0.000 0.781 29 P CB 0.929 32.650 31.700 0.035 0.000 0.906 30 V N 3.829 123.766 119.914 0.038 0.000 2.357 30 V HA 0.184 4.304 4.120 -0.000 0.000 0.281 30 V C 0.124 176.225 176.094 0.011 0.000 1.015 30 V CA -0.539 61.778 62.300 0.029 0.000 0.827 30 V CB -0.071 31.775 31.823 0.037 0.000 1.018 30 V HN 0.660 nan 8.190 nan 0.000 0.432 31 N N 3.361 122.065 118.700 0.006 0.000 2.738 31 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 31 N C -0.218 175.286 175.510 -0.010 0.000 1.047 31 N CA 1.376 54.426 53.050 0.001 0.000 0.707 31 N CB -0.606 37.885 38.487 0.005 0.000 0.937 31 N HN 1.001 nan 8.380 nan 0.000 0.545 32 Q N -2.605 117.173 119.800 -0.037 0.000 2.479 32 Q HA 0.666 5.006 4.340 -0.000 0.000 0.276 32 Q C -1.082 174.816 176.000 -0.170 0.000 0.989 32 Q CA -1.142 54.608 55.803 -0.090 0.000 0.864 32 Q CB 1.628 30.290 28.738 -0.126 0.000 1.444 32 Q HN 0.105 nan 8.270 nan 0.000 0.388 33 V N -1.100 118.741 119.914 -0.122 0.000 3.113 33 V HA 0.776 4.896 4.120 -0.000 0.000 0.316 33 V C -1.363 174.664 176.094 -0.113 0.000 1.125 33 V CA -0.632 61.654 62.300 -0.022 0.000 1.026 33 V CB 1.551 33.531 31.823 0.260 0.000 1.080 33 V HN 0.839 nan 8.190 nan 0.000 0.444 34 Y N -0.818 119.688 120.300 0.344 0.000 2.605 34 Y HA 0.864 5.414 4.550 -0.000 0.000 0.343 34 Y C 0.211 176.247 175.900 0.225 0.000 1.036 34 Y CA -0.800 57.417 58.100 0.196 0.000 1.065 34 Y CB 2.594 41.133 38.460 0.132 0.000 1.288 34 Y HN 0.813 nan 8.280 nan 0.000 0.481 35 T N 1.215 115.938 114.554 0.281 0.000 3.041 35 T HA 0.521 4.871 4.350 -0.000 0.000 0.321 35 T C -1.402 173.295 174.700 -0.004 0.000 1.184 35 T CA -0.694 61.462 62.100 0.094 0.000 1.050 35 T CB 1.421 70.347 68.868 0.096 0.000 1.159 35 T HN 0.355 nan 8.240 nan 0.000 0.469 36 V N 3.117 122.950 119.914 -0.135 0.000 2.612 36 V HA 0.594 4.714 4.120 -0.000 0.000 0.301 36 V C -0.197 175.868 176.094 -0.047 0.000 1.046 36 V CA -0.775 61.431 62.300 -0.156 0.000 0.946 36 V CB 1.761 33.478 31.823 -0.177 0.000 1.003 36 V HN 0.795 nan 8.190 nan 0.000 0.459 37 Q N 3.008 122.829 119.800 0.035 0.000 2.323 37 Q HA 0.680 5.020 4.340 -0.000 0.000 0.271 37 Q C -1.281 174.922 176.000 0.339 0.000 1.048 37 Q CA -0.478 55.460 55.803 0.225 0.000 0.792 37 Q CB 3.267 32.171 28.738 0.275 0.000 1.280 37 Q HN 0.775 nan 8.270 nan 0.000 0.441 38 I N 0.961 121.772 120.570 0.400 0.000 2.865 38 I HA 0.693 4.863 4.170 -0.000 0.000 0.302 38 I C -1.301 174.934 176.117 0.196 0.000 1.140 38 I CA -0.367 61.151 61.300 0.363 0.000 1.021 38 I CB 2.133 40.303 38.000 0.282 0.000 1.233 38 I HN 0.818 nan 8.210 nan 0.000 0.427 39 S N 2.678 118.395 115.700 0.028 0.000 2.611 39 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 39 S C -0.685 173.796 174.600 -0.199 0.000 1.156 39 S CA -0.343 57.683 58.200 -0.291 0.000 0.817 39 S CB 1.455 63.910 63.200 -1.241 0.000 1.122 39 S HN 0.842 nan 8.310 nan 0.000 0.466 40 T N -0.656 113.716 114.554 -0.303 0.000 2.927 40 T HA 0.547 4.897 4.350 -0.000 0.000 0.281 40 T C 0.973 175.477 174.700 -0.326 0.000 0.998 40 T CA -0.672 61.180 62.100 -0.413 0.000 1.019 40 T CB 1.029 69.622 68.868 -0.459 0.000 1.061 40 T HN 0.682 nan 8.240 nan 0.000 0.518 41 K N 0.727 120.971 120.400 -0.260 0.000 2.097 41 K HA -0.135 4.185 4.320 -0.000 0.000 0.214 41 K C 2.148 178.645 176.600 -0.171 0.000 1.052 41 K CA 2.282 58.462 56.287 -0.177 0.000 0.932 41 K CB -0.306 32.120 32.500 -0.123 0.000 0.716 41 K HN 0.573 nan 8.250 nan 0.000 0.455 42 S N -0.896 114.702 115.700 -0.170 0.000 2.523 42 S HA 0.202 4.672 4.470 -0.000 0.000 0.217 42 S C 0.624 175.139 174.600 -0.141 0.000 0.996 42 S CA -0.109 58.012 58.200 -0.132 0.000 0.921 42 S CB 1.163 64.308 63.200 -0.092 0.000 0.829 42 S HN 0.440 nan 8.310 nan 0.000 0.495 43 G N 1.207 109.893 108.800 -0.190 0.000 2.557 43 G HA2 0.408 4.368 3.960 -0.000 0.000 0.292 43 G HA3 0.408 4.368 3.960 -0.000 0.000 0.292 43 G C -0.802 173.958 174.900 -0.233 0.000 1.237 43 G CA -0.500 44.501 45.100 -0.165 0.000 0.978 43 G HN 0.085 nan 8.290 nan 0.000 0.498 44 D N -0.917 119.400 120.400 -0.139 0.000 2.361 44 D HA 0.133 4.772 4.640 -0.000 0.000 0.239 44 D C -0.371 175.833 176.300 -0.161 0.000 1.200 44 D CA 0.398 54.349 54.000 -0.082 0.000 0.915 44 D CB 0.657 41.479 40.800 0.036 0.000 1.170 44 D HN 0.314 nan 8.370 nan 0.000 0.444 45 W N 0.664 122.003 121.300 0.064 0.000 2.315 45 W HA 0.282 4.942 4.660 -0.000 0.000 0.316 45 W C 0.786 177.355 176.519 0.084 0.000 1.211 45 W CA -0.505 56.887 57.345 0.077 0.000 1.201 45 W CB 0.712 30.218 29.460 0.077 0.000 1.184 45 W HN 0.033 nan 8.180 nan 0.000 0.544 46 K N 2.139 122.725 120.400 0.310 0.000 2.323 46 K HA 0.452 4.772 4.320 -0.000 0.000 0.259 46 K C -0.536 176.177 176.600 0.188 0.000 0.947 46 K CA -0.455 55.962 56.287 0.217 0.000 0.819 46 K CB 0.952 33.548 32.500 0.161 0.000 1.109 46 K HN 0.372 nan 8.250 nan 0.000 0.429 47 S N 3.810 119.599 115.700 0.147 0.000 2.548 47 S HA 0.366 4.836 4.470 -0.000 0.000 0.277 47 S C -0.704 173.699 174.600 -0.328 0.000 1.315 47 S CA -0.625 57.529 58.200 -0.076 0.000 1.050 47 S CB 0.683 63.879 63.200 -0.005 0.000 0.918 47 S HN 0.451 nan 8.310 nan 0.000 0.497 48 K N 0.235 120.294 120.400 -0.568 0.000 2.508 48 K HA 0.394 4.714 4.320 -0.000 0.000 0.260 48 K C -0.763 175.498 176.600 -0.565 0.000 0.949 48 K CA -0.823 55.180 56.287 -0.473 0.000 0.834 48 K CB 1.510 33.941 32.500 -0.115 0.000 1.365 48 K HN 0.773 nan 8.250 nan 0.000 0.437 49 c N 1.806 120.225 118.600 -0.302 0.000 3.442 49 c HA -0.155 4.415 4.570 -0.000 0.000 0.288 49 c C 0.147 174.180 174.090 -0.096 0.000 1.238 49 c CA -0.289 56.012 56.329 -0.048 0.000 2.320 49 c CB -2.787 39.768 42.510 0.075 0.000 1.459 49 c HN 0.602 nan 8.230 nan 0.000 0.544 50 F N 1.177 121.143 119.950 0.026 0.000 2.571 50 F HA 0.321 4.848 4.527 -0.000 0.000 0.390 50 F C 1.163 176.977 175.800 0.023 0.000 1.043 50 F CA 0.406 58.332 58.000 -0.124 0.000 1.164 50 F CB -0.232 38.671 39.000 -0.163 0.000 1.049 50 F HN 0.540 nan 8.300 nan 0.000 0.552 51 Y N 0.554 121.026 120.300 0.286 0.000 2.981 51 Y HA -0.289 4.261 4.550 -0.000 0.000 0.204 51 Y C 0.849 176.883 175.900 0.223 0.000 1.265 51 Y CA 0.500 58.742 58.100 0.236 0.000 0.941 51 Y CB -2.256 36.275 38.460 0.117 0.000 1.254 51 Y HN 0.639 nan 8.280 nan 0.000 0.469 52 T N -0.239 114.535 114.554 0.367 0.000 2.909 52 T HA 0.403 4.753 4.350 -0.000 0.000 0.289 52 T C 1.268 176.175 174.700 0.345 0.000 1.005 52 T CA 0.174 62.472 62.100 0.331 0.000 1.084 52 T CB 0.843 69.909 68.868 0.331 0.000 0.975 52 T HN 0.485 nan 8.240 nan 0.000 0.509 53 T N 0.615 115.318 114.554 0.249 0.000 3.040 53 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 53 T C 0.342 175.169 174.700 0.212 0.000 1.058 53 T CA -0.399 61.824 62.100 0.206 0.000 0.988 53 T CB 0.080 69.020 68.868 0.120 0.000 0.993 53 T HN 0.450 nan 8.240 nan 0.000 0.519 54 D N 3.084 123.599 120.400 0.192 0.000 2.371 54 D HA 0.276 4.916 4.640 -0.000 0.000 0.242 54 D C 1.005 177.258 176.300 -0.079 0.000 1.218 54 D CA 0.386 54.406 54.000 0.032 0.000 0.945 54 D CB 1.059 41.856 40.800 -0.006 0.000 1.137 54 D HN 0.378 nan 8.370 nan 0.000 0.464 55 T N -2.828 111.404 114.554 -0.536 0.000 3.415 55 T HA 0.340 4.690 4.350 -0.000 0.000 0.282 55 T C -0.152 173.371 174.700 -1.961 0.000 1.007 55 T CA -0.668 60.572 62.100 -1.433 0.000 0.958 55 T CB -0.337 67.972 68.868 -0.933 0.000 1.171 55 T HN 0.527 nan 8.240 nan 0.000 0.500 56 E N -0.615 118.701 120.200 -1.473 0.000 2.412 56 E HA 0.625 4.975 4.350 -0.000 0.000 0.279 56 E C -1.899 174.534 176.600 -0.278 0.000 0.984 56 E CA -1.261 54.645 56.400 -0.823 0.000 0.788 56 E CB 1.659 31.116 29.700 -0.405 0.000 1.277 56 E HN 0.138 nan 8.360 nan 0.000 0.455 57 c N 2.180 120.787 118.600 0.010 0.000 2.705 57 c HA 0.346 4.915 4.570 -0.000 0.000 0.369 57 c C -1.389 172.738 174.090 0.062 0.000 1.069 57 c CA -0.578 55.829 56.329 0.131 0.000 1.260 57 c CB 0.757 43.407 42.510 0.235 0.000 1.764 57 c HN 0.875 nan 8.230 nan 0.000 0.469 58 D N 3.383 123.814 120.400 0.053 0.000 2.348 58 D HA 0.362 5.002 4.640 -0.000 0.000 0.253 58 D C 0.317 176.661 176.300 0.073 0.000 1.161 58 D CA 0.212 54.245 54.000 0.055 0.000 0.876 58 D CB 0.770 41.604 40.800 0.056 0.000 1.160 58 D HN 0.624 nan 8.370 nan 0.000 0.459 59 L N 2.971 124.247 121.223 0.088 0.000 3.184 59 L HA 0.108 4.448 4.340 -0.000 0.000 0.283 59 L C 1.986 178.901 176.870 0.076 0.000 1.218 59 L CA -0.167 54.730 54.840 0.094 0.000 1.028 59 L CB 0.375 42.522 42.059 0.147 0.000 1.400 59 L HN 0.370 nan 8.230 nan 0.000 0.591 60 T N -0.383 114.224 114.554 0.088 0.000 2.624 60 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 60 T C 1.269 176.014 174.700 0.074 0.000 1.041 60 T CA 2.117 64.277 62.100 0.100 0.000 1.159 60 T CB -0.161 68.779 68.868 0.120 0.000 0.863 60 T HN 0.291 nan 8.240 nan 0.000 0.434 61 D N 0.425 120.869 120.400 0.073 0.000 2.190 61 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 61 D C 2.303 178.626 176.300 0.038 0.000 0.992 61 D CA 0.879 54.917 54.000 0.063 0.000 0.854 61 D CB -0.149 40.695 40.800 0.072 0.000 0.936 61 D HN 0.329 nan 8.370 nan 0.000 0.462 62 E N -0.105 120.106 120.200 0.018 0.000 2.075 62 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 62 E C 2.277 178.802 176.600 -0.125 0.000 0.969 62 E CA 0.237 56.630 56.400 -0.012 0.000 0.815 62 E CB -0.337 29.359 29.700 -0.007 0.000 0.776 62 E HN 0.487 nan 8.360 nan 0.000 0.457 63 I N -0.800 119.627 120.570 -0.238 0.000 2.761 63 I HA -0.095 4.075 4.170 -0.000 0.000 0.261 63 I C 1.923 177.973 176.117 -0.111 0.000 1.198 63 I CA 0.642 61.675 61.300 -0.445 0.000 1.482 63 I CB -0.528 37.227 38.000 -0.409 0.000 1.100 63 I HN -0.060 nan 8.210 nan 0.000 0.445 64 V N -1.761 118.132 119.914 -0.035 0.000 3.461 64 V HA 0.099 4.219 4.120 -0.000 0.000 0.267 64 V C 2.217 178.286 176.094 -0.041 0.000 1.186 64 V CA 0.780 63.049 62.300 -0.051 0.000 1.154 64 V CB -1.301 30.512 31.823 -0.018 0.000 0.802 64 V HN 0.370 nan 8.190 nan 0.000 0.474 65 K N 0.680 121.083 120.400 0.004 0.000 2.097 65 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 65 K C 0.555 177.172 176.600 0.029 0.000 1.049 65 K CA 1.623 57.926 56.287 0.027 0.000 0.933 65 K CB 0.025 32.559 32.500 0.057 0.000 0.717 65 K HN 0.540 nan 8.250 nan 0.000 0.442 66 D N -0.586 119.863 120.400 0.080 0.000 2.351 66 D HA -0.014 4.626 4.640 -0.000 0.000 0.235 66 D C 0.486 176.855 176.300 0.115 0.000 1.331 66 D CA -0.167 53.868 54.000 0.058 0.000 0.959 66 D CB 1.183 42.017 40.800 0.057 0.000 1.432 66 D HN -0.096 nan 8.370 nan 0.000 0.544 67 V N 1.593 121.505 119.914 -0.004 0.000 3.026 67 V HA -0.057 4.063 4.120 -0.000 0.000 0.265 67 V C 1.777 177.930 176.094 0.097 0.000 1.121 67 V CA 1.266 63.580 62.300 0.025 0.000 1.142 67 V CB -0.270 31.390 31.823 -0.271 0.000 0.730 67 V HN 0.120 nan 8.190 nan 0.000 0.503 68 K N -0.399 119.995 120.400 -0.011 0.000 2.262 68 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 68 K C 1.434 177.993 176.600 -0.069 0.000 1.049 68 K CA 0.243 56.488 56.287 -0.071 0.000 0.979 68 K CB -0.064 32.319 32.500 -0.195 0.000 0.773 68 K HN 0.550 nan 8.250 nan 0.000 0.474 69 Q N 0.493 120.243 119.800 -0.085 0.000 2.474 69 Q HA 0.024 4.364 4.340 -0.000 0.000 0.256 69 Q C -0.554 175.253 176.000 -0.321 0.000 1.048 69 Q CA 0.821 56.476 55.803 -0.246 0.000 0.922 69 Q CB 1.038 29.559 28.738 -0.362 0.000 1.288 69 Q HN 0.061 nan 8.270 nan 0.000 0.484 70 T N 2.965 117.281 114.554 -0.396 0.000 2.749 70 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 70 T C -0.825 173.633 174.700 -0.403 0.000 0.970 70 T CA -0.266 61.667 62.100 -0.280 0.000 0.980 70 T CB 0.096 68.871 68.868 -0.156 0.000 0.924 70 T HN 0.232 nan 8.240 nan 0.000 0.456 71 Y N 1.931 122.205 120.300 -0.044 0.000 2.496 71 Y HA 0.733 5.283 4.550 -0.000 0.000 0.331 71 Y C -0.121 175.871 175.900 0.154 0.000 1.140 71 Y CA -1.310 56.813 58.100 0.038 0.000 1.166 71 Y CB 1.320 39.822 38.460 0.070 0.000 1.249 71 Y HN 0.428 nan 8.280 nan 0.000 0.479 72 L N 1.733 123.186 121.223 0.383 0.000 2.436 72 L HA 0.889 5.229 4.340 -0.000 0.000 0.268 72 L C -1.042 176.134 176.870 0.510 0.000 0.974 72 L CA -0.334 54.778 54.840 0.452 0.000 0.826 72 L CB 1.605 43.864 42.059 0.333 0.000 1.291 72 L HN 0.763 nan 8.230 nan 0.000 0.406 73 A N 4.509 127.627 122.820 0.497 0.000 2.430 73 A HA 1.016 5.336 4.320 -0.000 0.000 0.300 73 A C -1.344 176.301 177.584 0.103 0.000 1.124 73 A CA -0.751 51.472 52.037 0.310 0.000 0.766 73 A CB 1.694 20.787 19.000 0.154 0.000 1.328 73 A HN 0.698 nan 8.150 nan 0.000 0.424 74 R N -0.087 120.357 120.500 -0.095 0.000 2.698 74 R HA 0.694 5.034 4.340 -0.000 0.000 0.275 74 R C -2.044 173.932 176.300 -0.540 0.000 1.001 74 R CA -0.689 55.202 56.100 -0.348 0.000 0.896 74 R CB 1.476 31.435 30.300 -0.568 0.000 1.218 74 R HN 0.322 nan 8.270 nan 0.000 0.462 75 V N 3.101 122.658 119.914 -0.595 0.000 2.347 75 V HA 0.425 4.545 4.120 -0.000 0.000 0.280 75 V C -0.785 175.018 176.094 -0.485 0.000 1.021 75 V CA -0.561 61.328 62.300 -0.684 0.000 0.847 75 V CB 0.683 31.833 31.823 -1.122 0.000 0.990 75 V HN 0.538 nan 8.190 nan 0.000 0.444 76 F N 1.902 121.676 119.950 -0.294 0.000 2.399 76 F HA 0.607 5.134 4.527 -0.000 0.000 0.334 76 F C 0.821 176.387 175.800 -0.389 0.000 1.097 76 F CA -0.294 57.509 58.000 -0.328 0.000 1.076 76 F CB 1.645 40.395 39.000 -0.417 0.000 1.162 76 F HN 0.336 nan 8.300 nan 0.000 0.495 77 S N 1.897 117.454 115.700 -0.238 0.000 2.472 77 S HA 0.706 5.176 4.470 -0.000 0.000 0.303 77 S C -1.505 172.811 174.600 -0.473 0.000 1.099 77 S CA -0.647 57.396 58.200 -0.261 0.000 1.077 77 S CB 0.773 63.958 63.200 -0.024 0.000 1.031 77 S HN 0.417 nan 8.310 nan 0.000 0.487 78 Y N 0.969 121.279 120.300 0.017 0.000 2.524 78 Y HA 0.451 5.001 4.550 0.000 0.000 0.347 78 Y C -2.701 173.183 175.900 -0.027 0.000 1.005 78 Y CA -2.714 55.402 58.100 0.026 0.000 1.025 78 Y CB 0.873 39.386 38.460 0.087 0.000 1.275 78 Y HN 0.403 nan 8.280 nan 0.000 0.460 79 P HA 0.199 nan 4.420 nan 0.000 0.268 79 P C -0.553 176.775 177.300 0.046 0.000 1.204 79 P CA 0.109 63.248 63.100 0.066 0.000 0.768 79 P CB 0.728 32.458 31.700 0.050 0.000 0.842 91 E N 2.002 122.238 120.200 0.060 0.000 2.231 91 E HA 0.493 4.843 4.350 -0.000 0.000 0.277 91 E C -1.688 174.989 176.600 0.127 0.000 0.999 91 E CA -1.361 55.086 56.400 0.079 0.000 0.827 91 E CB 1.495 31.258 29.700 0.105 0.000 1.101 91 E HN 0.347 nan 8.360 nan 0.000 0.393 92 P HA -0.076 nan 4.420 nan 0.000 0.271 92 P C -0.890 176.583 177.300 0.288 0.000 1.228 92 P CA -0.067 63.144 63.100 0.184 0.000 0.797 92 P CB 0.467 32.243 31.700 0.128 0.000 0.914 93 L N 2.085 123.417 121.223 0.181 0.000 2.275 93 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 93 L C -0.697 176.276 176.870 0.171 0.000 1.046 93 L CA -0.456 54.451 54.840 0.113 0.000 0.805 93 L CB 0.135 42.212 42.059 0.030 0.000 1.193 93 L HN 0.523 nan 8.230 nan 0.000 0.426 94 Y N 2.482 122.732 120.300 -0.084 0.000 2.689 94 Y HA 0.769 5.319 4.550 0.000 0.000 0.333 94 Y C -1.423 174.337 175.900 -0.233 0.000 1.190 94 Y CA -1.283 56.664 58.100 -0.255 0.000 1.063 94 Y CB 1.460 39.596 38.460 -0.540 0.000 1.294 94 Y HN 0.447 nan 8.280 nan 0.000 0.466 95 E N 1.060 121.131 120.200 -0.214 0.000 2.308 95 E HA 0.420 4.769 4.350 -0.000 0.000 0.275 95 E C -1.945 174.575 176.600 -0.133 0.000 0.890 95 E CA -0.710 55.562 56.400 -0.212 0.000 0.754 95 E CB 1.356 30.957 29.700 -0.166 0.000 1.207 95 E HN 0.677 nan 8.360 nan 0.000 0.426 96 N N 0.944 119.602 118.700 -0.070 0.000 2.509 96 N HA 0.337 5.077 4.740 -0.000 0.000 0.287 96 N C -0.630 174.873 175.510 -0.012 0.000 1.121 96 N CA -0.301 52.747 53.050 -0.004 0.000 0.977 96 N CB 1.493 40.027 38.487 0.078 0.000 1.167 96 N HN 0.543 nan 8.380 nan 0.000 0.476 97 S N 0.683 116.395 115.700 0.020 0.000 2.672 97 S HA 0.618 5.088 4.470 -0.000 0.000 0.276 97 S C -2.575 172.157 174.600 0.220 0.000 1.207 97 S CA -1.150 57.064 58.200 0.023 0.000 1.002 97 S CB 1.213 64.356 63.200 -0.094 0.000 0.998 97 S HN 0.221 nan 8.310 nan 0.000 0.542 98 P HA 0.193 nan 4.420 nan 0.000 0.271 98 P C -0.424 177.215 177.300 0.564 0.000 1.233 98 P CA -0.270 63.054 63.100 0.375 0.000 0.789 98 P CB 0.253 32.187 31.700 0.389 0.000 0.951 99 E N 0.264 120.679 120.200 0.358 0.000 2.366 99 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 99 E C -0.993 175.721 176.600 0.191 0.000 1.051 99 E CA -0.136 56.428 56.400 0.272 0.000 0.884 99 E CB 0.350 30.134 29.700 0.140 0.000 1.006 99 E HN 0.317 nan 8.360 nan 0.000 0.417 100 F N 1.353 121.200 119.950 -0.171 0.000 2.557 100 F HA 0.287 4.814 4.527 -0.000 0.000 0.316 100 F C -1.064 174.613 175.800 -0.206 0.000 1.141 100 F CA -0.491 57.235 58.000 -0.457 0.000 0.922 100 F CB 1.709 39.806 39.000 -1.505 0.000 1.194 100 F HN 0.148 nan 8.300 nan 0.000 0.443 101 T N 8.391 122.542 114.554 -0.672 0.000 2.801 101 T HA 0.253 4.603 4.350 -0.000 0.000 0.306 101 T C -2.082 172.169 174.700 -0.747 0.000 1.020 101 T CA -1.265 60.550 62.100 -0.474 0.000 0.948 101 T CB 1.339 70.086 68.868 -0.202 0.000 0.962 101 T HN 0.364 nan 8.240 nan 0.000 0.465 102 P HA -0.215 nan 4.420 nan 0.000 0.214 102 P C 1.192 178.548 177.300 0.093 0.000 1.169 102 P CA 1.035 63.954 63.100 -0.302 0.000 0.908 102 P CB -0.012 31.843 31.700 0.259 0.000 0.791 103 Y N 0.002 120.404 120.300 0.170 0.000 2.062 103 Y HA -0.252 4.298 4.550 -0.000 0.000 0.276 103 Y C 2.205 178.218 175.900 0.188 0.000 1.189 103 Y CA 1.731 59.975 58.100 0.240 0.000 1.130 103 Y CB -1.155 37.349 38.460 0.074 0.000 0.959 103 Y HN -0.185 nan 8.280 nan 0.000 0.499 104 L N -0.748 120.531 121.223 0.094 0.000 2.217 104 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 104 L C 1.757 178.561 176.870 -0.109 0.000 1.107 104 L CA 1.630 56.464 54.840 -0.011 0.000 0.783 104 L CB -0.221 41.839 42.059 0.001 0.000 0.919 104 L HN 0.293 nan 8.230 nan 0.000 0.442 105 E N -2.267 117.813 120.200 -0.199 0.000 2.453 105 E HA 0.044 4.394 4.350 -0.000 0.000 0.211 105 E C 0.743 177.306 176.600 -0.062 0.000 0.897 105 E CA -0.111 56.209 56.400 -0.134 0.000 1.063 105 E CB 0.467 30.099 29.700 -0.115 0.000 1.080 105 E HN 0.088 nan 8.360 nan 0.000 0.512 106 T N 1.591 116.054 114.554 -0.151 0.000 2.939 106 T HA -0.052 4.298 4.350 -0.000 0.000 0.312 106 T C 0.271 174.867 174.700 -0.174 0.000 1.064 106 T CA 0.171 62.178 62.100 -0.156 0.000 1.136 106 T CB 0.142 68.636 68.868 -0.623 0.000 1.035 106 T HN 0.009 nan 8.240 nan 0.000 0.538 107 N N 3.324 121.960 118.700 -0.106 0.000 2.525 107 N HA 0.209 4.949 4.740 -0.000 0.000 0.271 107 N C -0.281 175.140 175.510 -0.148 0.000 1.194 107 N CA -0.292 52.695 53.050 -0.104 0.000 0.964 107 N CB 0.743 39.201 38.487 -0.048 0.000 1.126 107 N HN 0.526 nan 8.380 nan 0.000 0.452 108 L N 1.273 122.404 121.223 -0.154 0.000 2.319 108 L HA 0.265 4.605 4.340 -0.000 0.000 0.280 108 L C 1.492 178.323 176.870 -0.066 0.000 1.099 108 L CA -0.512 54.240 54.840 -0.147 0.000 0.828 108 L CB 0.666 42.607 42.059 -0.197 0.000 1.150 108 L HN 0.482 nan 8.230 nan 0.000 0.442 109 G N 1.914 110.696 108.800 -0.030 0.000 2.634 109 G HA2 0.109 4.069 3.960 -0.000 0.000 0.255 109 G HA3 0.109 4.069 3.960 -0.000 0.000 0.255 109 G C -0.390 174.525 174.900 0.025 0.000 1.205 109 G CA -0.432 44.670 45.100 0.003 0.000 0.884 109 G HN 0.667 nan 8.290 nan 0.000 0.549 110 Q N 0.558 120.378 119.800 0.032 0.000 2.274 110 Q HA 0.192 4.532 4.340 -0.000 0.000 0.280 110 Q C -1.960 174.088 176.000 0.080 0.000 1.047 110 Q CA -0.984 54.849 55.803 0.051 0.000 0.907 110 Q CB 0.731 29.493 28.738 0.040 0.000 1.171 110 Q HN 0.241 nan 8.270 nan 0.000 0.381 111 P HA 0.321 nan 4.420 nan 0.000 0.279 111 P C -1.296 176.071 177.300 0.112 0.000 1.282 111 P CA -0.451 62.739 63.100 0.151 0.000 0.788 111 P CB 1.067 32.912 31.700 0.242 0.000 1.139 112 T N -0.510 114.104 114.554 0.101 0.000 3.041 112 T HA 0.433 4.783 4.350 -0.000 0.000 0.321 112 T C -0.240 174.498 174.700 0.064 0.000 1.184 112 T CA -0.358 61.790 62.100 0.080 0.000 1.050 112 T CB 0.507 69.413 68.868 0.064 0.000 1.159 112 T HN 0.107 nan 8.240 nan 0.000 0.469 113 I N 2.806 123.423 120.570 0.078 0.000 2.471 113 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 113 I C 1.798 177.958 176.117 0.071 0.000 1.079 113 I CA 0.100 61.446 61.300 0.076 0.000 1.398 113 I CB 0.961 39.033 38.000 0.121 0.000 1.403 113 I HN 0.713 nan 8.210 nan 0.000 0.530 114 Q N 3.318 123.143 119.800 0.042 0.000 2.062 114 Q HA 0.006 4.346 4.340 -0.000 0.000 0.196 114 Q C 0.270 176.274 176.000 0.007 0.000 0.967 114 Q CA 1.074 56.889 55.803 0.021 0.000 0.832 114 Q CB 0.398 29.137 28.738 0.002 0.000 0.899 114 Q HN 0.899 nan 8.270 nan 0.000 0.442 115 S N -1.685 114.022 115.700 0.013 0.000 2.656 115 S HA 0.531 5.001 4.470 -0.000 0.000 0.265 115 S C -1.403 173.224 174.600 0.045 0.000 1.132 115 S CA -1.037 57.126 58.200 -0.062 0.000 0.819 115 S CB 0.792 63.925 63.200 -0.112 0.000 1.119 115 S HN 0.259 nan 8.310 nan 0.000 0.476 116 F N -0.952 118.934 119.950 -0.106 0.000 2.678 116 F HA 0.927 5.454 4.527 -0.000 0.000 0.308 116 F C -1.264 174.464 175.800 -0.120 0.000 1.118 116 F CA -0.774 57.119 58.000 -0.179 0.000 0.959 116 F CB 1.292 40.112 39.000 -0.301 0.000 1.305 116 F HN 0.994 nan 8.300 nan 0.000 0.443 117 E N 0.828 121.058 120.200 0.051 0.000 2.375 117 E HA 0.334 4.684 4.350 -0.000 0.000 0.280 117 E C -1.601 175.006 176.600 0.013 0.000 0.972 117 E CA -1.241 55.160 56.400 0.001 0.000 0.782 117 E CB 2.038 31.706 29.700 -0.053 0.000 1.229 117 E HN 0.648 nan 8.360 nan 0.000 0.439 123 V N 1.386 121.202 119.914 -0.162 0.000 2.769 123 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 123 V C -1.173 174.801 176.094 -0.200 0.000 1.061 123 V CA -0.795 61.394 62.300 -0.186 0.000 0.931 123 V CB 2.019 33.672 31.823 -0.283 0.000 1.010 123 V HN 0.813 nan 8.190 nan 0.000 0.433 124 N N 3.066 121.679 118.700 -0.146 0.000 2.443 124 N HA 0.609 5.349 4.740 -0.000 0.000 0.269 124 N C -1.310 174.128 175.510 -0.120 0.000 0.985 124 N CA -0.385 52.600 53.050 -0.109 0.000 0.921 124 N CB 1.747 40.198 38.487 -0.059 0.000 1.195 124 N HN 0.367 nan 8.380 nan 0.000 0.492 125 V N 2.049 121.884 119.914 -0.132 0.000 2.483 125 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 125 V C 0.061 176.187 176.094 0.052 0.000 1.035 125 V CA -0.658 61.556 62.300 -0.145 0.000 0.896 125 V CB 1.514 33.045 31.823 -0.488 0.000 0.986 125 V HN 0.692 nan 8.190 nan 0.000 0.447 126 T N 3.612 118.181 114.554 0.024 0.000 2.812 126 T HA 0.572 4.922 4.350 -0.000 0.000 0.282 126 T C -0.481 174.229 174.700 0.016 0.000 0.990 126 T CA -0.359 61.758 62.100 0.028 0.000 0.960 126 T CB 1.655 70.522 68.868 -0.003 0.000 0.948 126 T HN 0.407 nan 8.240 nan 0.000 0.438 127 V N 3.247 123.149 119.914 -0.019 0.000 2.435 127 V HA 0.352 4.472 4.120 -0.000 0.000 0.290 127 V C 0.567 176.600 176.094 -0.102 0.000 1.030 127 V CA -0.940 61.311 62.300 -0.082 0.000 0.881 127 V CB 1.599 33.294 31.823 -0.214 0.000 0.983 127 V HN 0.860 nan 8.190 nan 0.000 0.445 128 E N 2.573 122.751 120.200 -0.036 0.000 2.415 128 E HA -0.011 4.339 4.350 -0.000 0.000 0.262 128 E C -0.788 175.816 176.600 0.005 0.000 1.038 128 E CA -0.198 56.199 56.400 -0.005 0.000 0.921 128 E CB 0.654 30.368 29.700 0.024 0.000 0.950 128 E HN 0.699 nan 8.360 nan 0.000 0.438 129 D N 3.776 124.194 120.400 0.031 0.000 2.518 129 D HA 0.072 4.712 4.640 -0.000 0.000 0.230 129 D C -0.611 175.743 176.300 0.089 0.000 1.138 129 D CA -0.168 53.878 54.000 0.076 0.000 0.964 129 D CB 0.150 40.996 40.800 0.078 0.000 1.011 129 D HN 0.331 nan 8.370 nan 0.000 0.517 130 E N 1.965 122.225 120.200 0.099 0.000 2.437 130 E HA -0.011 4.339 4.350 -0.000 0.000 0.263 130 E C 0.174 176.836 176.600 0.103 0.000 1.030 130 E CA -0.143 56.311 56.400 0.089 0.000 0.934 130 E CB 0.648 30.408 29.700 0.100 0.000 0.943 130 E HN 0.285 nan 8.360 nan 0.000 0.444 131 R N 1.310 121.852 120.500 0.071 0.000 2.543 131 R HA 0.300 4.640 4.340 -0.000 0.000 0.268 131 R C 0.355 176.687 176.300 0.054 0.000 1.067 131 R CA -0.351 55.792 56.100 0.071 0.000 1.142 131 R CB 0.934 31.260 30.300 0.043 0.000 1.110 131 R HN 0.671 nan 8.270 nan 0.000 0.549 132 T N -3.013 111.596 114.554 0.092 0.000 2.888 132 T HA 0.378 4.728 4.350 -0.000 0.000 0.288 132 T C 1.005 175.754 174.700 0.081 0.000 1.063 132 T CA -0.857 61.330 62.100 0.145 0.000 1.010 132 T CB 0.910 69.980 68.868 0.337 0.000 1.214 132 T HN 0.273 nan 8.240 nan 0.000 0.533 133 L N 0.863 122.179 121.223 0.156 0.000 2.552 133 L HA 0.215 4.555 4.340 -0.000 0.000 0.227 133 L C 0.647 177.695 176.870 0.297 0.000 1.146 133 L CA 0.305 55.253 54.840 0.181 0.000 0.858 133 L CB -0.160 41.991 42.059 0.154 0.000 0.969 133 L HN 0.501 nan 8.230 nan 0.000 0.451 134 V N 0.566 120.596 119.914 0.193 0.000 2.508 134 V HA 0.148 4.268 4.120 -0.000 0.000 0.281 134 V C 0.494 176.682 176.094 0.158 0.000 1.041 134 V CA -0.318 62.016 62.300 0.057 0.000 1.016 134 V CB 0.734 32.448 31.823 -0.181 0.000 0.984 134 V HN 0.213 nan 8.190 nan 0.000 0.478 135 R N 3.748 124.286 120.500 0.063 0.000 2.562 135 R HA 0.685 5.025 4.340 -0.000 0.000 0.298 135 R C -0.367 175.905 176.300 -0.047 0.000 0.961 135 R CA -0.828 55.257 56.100 -0.025 0.000 0.881 135 R CB 2.227 32.459 30.300 -0.114 0.000 1.159 135 R HN 0.738 nan 8.270 nan 0.000 0.450 136 R N 2.428 122.895 120.500 -0.055 0.000 2.514 136 R HA 0.188 4.528 4.340 -0.000 0.000 0.296 136 R C -1.076 175.190 176.300 -0.057 0.000 1.012 136 R CA -0.416 55.654 56.100 -0.049 0.000 0.897 136 R CB 0.798 31.076 30.300 -0.037 0.000 1.184 136 R HN 0.859 nan 8.270 nan 0.000 0.440 137 N N 4.792 123.459 118.700 -0.055 0.000 2.650 137 N HA -0.258 4.482 4.740 -0.000 0.000 0.272 137 N C -0.880 174.586 175.510 -0.074 0.000 1.058 137 N CA 0.715 53.733 53.050 -0.054 0.000 0.765 137 N CB -0.573 37.891 38.487 -0.038 0.000 0.902 137 N HN 0.845 nan 8.380 nan 0.000 0.551 138 N N -1.713 116.927 118.700 -0.100 0.000 2.721 138 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 138 N C -0.465 174.917 175.510 -0.212 0.000 1.072 138 N CA 1.953 54.913 53.050 -0.149 0.000 0.710 138 N CB -1.065 37.360 38.487 -0.104 0.000 0.993 138 N HN 0.752 nan 8.380 nan 0.000 0.547 139 T N -1.464 112.957 114.554 -0.221 0.000 2.993 139 T HA 0.563 4.913 4.350 -0.000 0.000 0.312 139 T C -0.622 173.976 174.700 -0.170 0.000 1.115 139 T CA -0.670 61.300 62.100 -0.217 0.000 1.027 139 T CB 0.601 69.421 68.868 -0.081 0.000 1.116 139 T HN 0.007 nan 8.240 nan 0.000 0.464 140 F N 3.594 123.555 119.950 0.020 0.000 2.529 140 F HA 0.426 4.953 4.527 -0.000 0.000 0.365 140 F C 0.709 176.526 175.800 0.028 0.000 1.102 140 F CA -0.677 57.339 58.000 0.027 0.000 1.271 140 F CB 0.329 39.354 39.000 0.042 0.000 1.120 140 F HN 0.415 nan 8.300 nan 0.000 0.579 141 L N 2.508 123.870 121.223 0.232 0.000 2.360 141 L HA 0.471 4.811 4.340 -0.000 0.000 0.271 141 L C 0.499 177.462 176.870 0.155 0.000 1.057 141 L CA -0.850 54.072 54.840 0.136 0.000 0.803 141 L CB 1.382 43.481 42.059 0.065 0.000 1.207 141 L HN 0.706 nan 8.230 nan 0.000 0.445 142 S N 0.746 116.528 115.700 0.136 0.000 2.681 142 S HA 0.208 4.678 4.470 -0.000 0.000 0.270 142 S C 0.856 175.573 174.600 0.196 0.000 1.209 142 S CA -0.617 57.676 58.200 0.154 0.000 0.988 142 S CB 1.010 64.289 63.200 0.132 0.000 1.006 142 S HN 0.538 nan 8.310 nan 0.000 0.558 143 L N 0.602 121.970 121.223 0.241 0.000 2.043 143 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 143 L C 2.761 179.844 176.870 0.355 0.000 1.075 143 L CA 1.886 56.934 54.840 0.348 0.000 0.752 143 L CB -0.959 41.277 42.059 0.294 0.000 0.891 143 L HN 0.806 nan 8.230 nan 0.000 0.432 144 R N -0.127 120.525 120.500 0.253 0.000 2.075 144 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 144 R C 1.929 178.329 176.300 0.167 0.000 1.126 144 R CA 1.450 57.678 56.100 0.213 0.000 0.963 144 R CB -0.766 29.635 30.300 0.168 0.000 0.858 144 R HN 0.398 nan 8.270 nan 0.000 0.435 145 D N -0.650 119.827 120.400 0.129 0.000 2.116 145 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 145 D C 1.840 178.171 176.300 0.052 0.000 0.998 145 D CA 1.596 55.642 54.000 0.078 0.000 0.836 145 D CB -0.280 40.557 40.800 0.061 0.000 0.951 145 D HN 0.075 nan 8.370 nan 0.000 0.449 146 V N -0.310 119.637 119.914 0.056 0.000 2.379 146 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 146 V C 1.778 177.794 176.094 -0.129 0.000 1.044 146 V CA 1.224 63.471 62.300 -0.088 0.000 1.036 146 V CB -0.354 31.375 31.823 -0.157 0.000 0.664 146 V HN 0.084 nan 8.190 nan 0.000 0.453 147 F N -0.088 119.980 119.950 0.197 0.000 2.721 147 F HA 0.495 5.022 4.527 -0.000 0.000 0.301 147 F C 1.808 177.701 175.800 0.154 0.000 1.096 147 F CA 0.423 58.543 58.000 0.200 0.000 1.308 147 F CB -0.490 38.547 39.000 0.063 0.000 1.086 147 F HN 0.247 nan 8.300 nan 0.000 0.587 148 G N 1.616 110.561 108.800 0.241 0.000 2.627 148 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.312 148 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.312 148 G C 1.109 176.108 174.900 0.165 0.000 1.299 148 G CA 0.726 45.921 45.100 0.159 0.000 0.989 148 G HN 0.439 nan 8.290 nan 0.000 0.547 149 K N 0.768 121.240 120.400 0.121 0.000 2.574 149 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 149 K C 1.405 178.060 176.600 0.091 0.000 1.035 149 K CA 1.219 57.560 56.287 0.090 0.000 0.982 149 K CB 0.023 32.559 32.500 0.061 0.000 0.795 149 K HN 0.358 nan 8.250 nan 0.000 0.491 150 D N 0.929 121.420 120.400 0.152 0.000 2.269 150 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 150 D C 0.169 176.478 176.300 0.015 0.000 0.963 150 D CA 0.555 54.638 54.000 0.138 0.000 0.864 150 D CB 0.040 41.022 40.800 0.304 0.000 0.936 150 D HN 0.097 nan 8.370 nan 0.000 0.505 151 L N 1.215 122.451 121.223 0.022 0.000 2.290 151 L HA 0.338 4.678 4.340 -0.000 0.000 0.284 151 L C -0.360 176.439 176.870 -0.119 0.000 1.078 151 L CA -0.473 54.296 54.840 -0.119 0.000 0.815 151 L CB 0.647 42.683 42.059 -0.038 0.000 1.162 151 L HN -0.066 nan 8.230 nan 0.000 0.435 152 I N 2.056 122.471 120.570 -0.257 0.000 2.865 152 I HA 0.623 4.793 4.170 -0.000 0.000 0.302 152 I C -1.777 174.095 176.117 -0.408 0.000 1.140 152 I CA -0.474 60.710 61.300 -0.194 0.000 1.021 152 I CB 2.147 40.081 38.000 -0.110 0.000 1.233 152 I HN 0.490 nan 8.210 nan 0.000 0.427 153 Y N 1.453 121.708 120.300 -0.075 0.000 2.536 153 Y HA 0.755 5.305 4.550 0.000 0.000 0.347 153 Y C -0.394 175.528 175.900 0.037 0.000 1.000 153 Y CA -0.715 57.390 58.100 0.008 0.000 1.051 153 Y CB 2.804 41.271 38.460 0.012 0.000 1.259 153 Y HN 0.594 nan 8.280 nan 0.000 0.468 154 T N 3.739 118.517 114.554 0.374 0.000 2.809 154 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 154 T C -1.177 173.750 174.700 0.378 0.000 0.992 154 T CA -0.539 61.723 62.100 0.270 0.000 0.957 154 T CB 0.994 69.867 68.868 0.009 0.000 0.942 154 T HN 0.429 nan 8.240 nan 0.000 0.439 155 L N 3.434 124.958 121.223 0.502 0.000 2.344 155 L HA 0.739 5.079 4.340 -0.000 0.000 0.272 155 L C -1.715 175.111 176.870 -0.072 0.000 1.035 155 L CA -0.524 54.284 54.840 -0.052 0.000 0.807 155 L CB 0.831 42.341 42.059 -0.914 0.000 1.237 155 L HN 0.611 nan 8.230 nan 0.000 0.442 156 Y N 3.594 124.044 120.300 0.250 0.000 2.386 156 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 156 Y C -1.090 175.090 175.900 0.467 0.000 1.002 156 Y CA -0.591 57.664 58.100 0.259 0.000 1.068 156 Y CB 1.487 40.044 38.460 0.161 0.000 1.203 156 Y HN 0.514 nan 8.280 nan 0.000 0.443 157 Y N 0.336 120.873 120.300 0.396 0.000 2.499 157 Y HA 0.818 5.368 4.550 0.000 0.000 0.347 157 Y C -1.006 175.152 175.900 0.429 0.000 0.987 157 Y CA -2.376 55.932 58.100 0.346 0.000 1.044 157 Y CB 1.102 39.726 38.460 0.273 0.000 1.245 157 Y HN 0.715 nan 8.280 nan 0.000 0.461 165 K N 1.170 121.569 120.400 -0.001 0.000 2.512 165 K HA 0.658 4.978 4.320 -0.000 0.000 0.263 165 K C -0.925 175.620 176.600 -0.093 0.000 0.966 165 K CA -1.083 55.210 56.287 0.010 0.000 0.851 165 K CB 3.035 35.541 32.500 0.009 0.000 1.395 165 K HN 0.303 nan 8.250 nan 0.000 0.440 166 K N 0.692 120.917 120.400 -0.290 0.000 2.349 166 K HA 0.567 4.887 4.320 -0.000 0.000 0.243 166 K C -0.478 175.820 176.600 -0.502 0.000 1.058 166 K CA -0.477 55.481 56.287 -0.549 0.000 0.871 166 K CB 2.103 34.001 32.500 -1.004 0.000 1.337 166 K HN 0.888 nan 8.250 nan 0.000 0.469 167 T N -2.609 111.751 114.554 -0.323 0.000 2.816 167 T HA 0.833 5.183 4.350 -0.000 0.000 0.299 167 T C -1.733 173.092 174.700 0.208 0.000 1.230 167 T CA -0.693 61.361 62.100 -0.077 0.000 1.007 167 T CB 1.882 70.607 68.868 -0.239 0.000 1.289 167 T HN 0.571 nan 8.240 nan 0.000 0.508 168 A N 1.710 124.682 122.820 0.253 0.000 2.540 168 A HA 0.768 5.088 4.320 -0.000 0.000 0.297 168 A C -1.211 176.495 177.584 0.203 0.000 1.056 168 A CA -0.976 51.234 52.037 0.288 0.000 0.700 168 A CB 1.411 20.683 19.000 0.453 0.000 1.280 168 A HN 0.899 nan 8.150 nan 0.000 0.398 169 K N 0.524 120.944 120.400 0.034 0.000 2.318 169 K HA 0.832 5.152 4.320 -0.000 0.000 0.249 169 K C -0.663 175.846 176.600 -0.152 0.000 0.942 169 K CA -0.633 55.616 56.287 -0.062 0.000 0.808 169 K CB 2.439 34.920 32.500 -0.032 0.000 1.189 169 K HN 0.708 nan 8.250 nan 0.000 0.428 170 T N -0.828 113.600 114.554 -0.209 0.000 2.843 170 T HA 0.243 4.593 4.350 -0.000 0.000 0.302 170 T C -0.821 173.832 174.700 -0.077 0.000 1.232 170 T CA -0.819 61.172 62.100 -0.182 0.000 1.009 170 T CB 1.033 69.713 68.868 -0.312 0.000 1.254 170 T HN 0.841 nan 8.240 nan 0.000 0.504 171 N N 0.386 119.059 118.700 -0.045 0.000 2.238 171 N HA 0.241 4.981 4.740 -0.000 0.000 0.222 171 N C 0.236 175.769 175.510 0.037 0.000 1.133 171 N CA -0.457 52.596 53.050 0.006 0.000 0.854 171 N CB 0.557 39.044 38.487 0.001 0.000 1.041 171 N HN 0.646 nan 8.380 nan 0.000 0.510 172 T N -2.950 111.608 114.554 0.007 0.000 2.773 172 T HA 0.361 4.711 4.350 -0.000 0.000 0.278 172 T C -0.232 174.438 174.700 -0.050 0.000 1.011 172 T CA -0.871 61.225 62.100 -0.006 0.000 1.014 172 T CB 1.129 69.970 68.868 -0.045 0.000 1.293 172 T HN -0.065 nan 8.240 nan 0.000 0.554 173 N N 0.455 119.101 118.700 -0.090 0.000 2.451 173 N HA 0.424 5.164 4.740 -0.000 0.000 0.264 173 N C -0.999 174.424 175.510 -0.144 0.000 1.167 173 N CA -0.263 52.669 53.050 -0.197 0.000 0.898 173 N CB 0.176 38.575 38.487 -0.147 0.000 1.176 173 N HN 0.596 nan 8.380 nan 0.000 0.507 174 E N -0.365 119.732 120.200 -0.172 0.000 2.352 174 E HA 0.385 4.735 4.350 -0.000 0.000 0.280 174 E C -1.439 175.071 176.600 -0.150 0.000 0.930 174 E CA -0.610 55.755 56.400 -0.058 0.000 0.765 174 E CB 1.513 31.184 29.700 -0.048 0.000 1.219 174 E HN -0.053 nan 8.360 nan 0.000 0.434 175 F N 2.040 121.919 119.950 -0.118 0.000 2.520 175 F HA 0.507 5.034 4.527 -0.000 0.000 0.322 175 F C -0.563 175.131 175.800 -0.177 0.000 1.103 175 F CA -1.079 56.842 58.000 -0.132 0.000 0.926 175 F CB 1.097 40.005 39.000 -0.153 0.000 1.154 175 F HN 0.225 nan 8.300 nan 0.000 0.453 176 L N 6.047 127.283 121.223 0.023 0.000 2.408 176 L HA 0.607 4.947 4.340 -0.000 0.000 0.257 176 L C -0.593 176.217 176.870 -0.099 0.000 1.053 176 L CA -0.637 54.168 54.840 -0.059 0.000 0.922 176 L CB -0.143 41.891 42.059 -0.042 0.000 1.261 176 L HN 0.532 nan 8.230 nan 0.000 0.458 177 I N -0.847 119.597 120.570 -0.209 0.000 2.918 177 I HA 0.578 4.748 4.170 -0.000 0.000 0.316 177 I C -0.384 175.588 176.117 -0.241 0.000 1.001 177 I CA -0.312 60.801 61.300 -0.311 0.000 1.142 177 I CB 0.871 38.453 38.000 -0.696 0.000 1.356 177 I HN 0.253 nan 8.210 nan 0.000 0.524 178 D N 3.558 123.843 120.400 -0.191 0.000 2.396 178 D HA 0.341 4.981 4.640 -0.000 0.000 0.225 178 D C 0.102 176.358 176.300 -0.072 0.000 1.121 178 D CA -0.067 53.884 54.000 -0.082 0.000 0.853 178 D CB 1.676 42.487 40.800 0.018 0.000 1.043 178 D HN 0.570 nan 8.370 nan 0.000 0.500 186 c N 3.069 120.794 118.600 -1.459 0.000 2.498 186 c HA 0.882 5.452 4.570 -0.000 0.000 0.316 186 c C -0.989 172.149 174.090 -1.585 0.000 1.209 186 c CA -1.127 54.177 56.329 -1.709 0.000 1.518 186 c CB -0.076 41.016 42.510 -2.364 0.000 2.147 186 c HN 0.545 nan 8.230 nan 0.000 0.483 187 F N 0.613 120.333 119.950 -0.384 0.000 2.620 187 F HA 0.816 5.343 4.527 -0.000 0.000 0.320 187 F C 0.368 176.276 175.800 0.181 0.000 1.069 187 F CA -0.662 57.319 58.000 -0.031 0.000 0.953 187 F CB 1.555 40.398 39.000 -0.261 0.000 1.322 187 F HN 0.517 nan 8.300 nan 0.000 0.479 188 S N 0.173 116.135 115.700 0.436 0.000 2.547 188 S HA 0.805 5.275 4.470 -0.000 0.000 0.270 188 S C -1.604 173.195 174.600 0.332 0.000 1.150 188 S CA -0.685 57.727 58.200 0.354 0.000 0.850 188 S CB 1.751 65.136 63.200 0.310 0.000 1.118 188 S HN 0.905 nan 8.310 nan 0.000 0.461 189 V N 1.073 121.155 119.914 0.280 0.000 3.078 189 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 189 V C -1.289 175.015 176.094 0.350 0.000 1.138 189 V CA -0.543 61.953 62.300 0.327 0.000 1.007 189 V CB 1.821 33.793 31.823 0.249 0.000 1.045 189 V HN 0.915 nan 8.190 nan 0.000 0.432 190 Q N 1.797 121.843 119.800 0.410 0.000 2.280 190 Q HA 0.727 5.067 4.340 -0.000 0.000 0.259 190 Q C -0.786 175.340 176.000 0.210 0.000 0.964 190 Q CA -0.397 55.583 55.803 0.295 0.000 0.844 190 Q CB 2.100 31.021 28.738 0.305 0.000 1.334 190 Q HN 1.524 nan 8.270 nan 0.000 0.423 191 A N 2.570 125.430 122.820 0.066 0.000 2.388 191 A HA 0.678 4.998 4.320 -0.000 0.000 0.257 191 A C -0.669 176.764 177.584 -0.252 0.000 1.095 191 A CA -0.160 51.696 52.037 -0.302 0.000 0.791 191 A CB 0.655 19.483 19.000 -0.288 0.000 1.029 191 A HN 0.481 nan 8.150 nan 0.000 0.489 192 V N 2.301 122.006 119.914 -0.347 0.000 2.851 192 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 192 V C -0.612 175.313 176.094 -0.281 0.000 1.129 192 V CA -0.224 61.930 62.300 -0.244 0.000 0.932 192 V CB 1.797 33.538 31.823 -0.138 0.000 1.024 192 V HN 0.723 nan 8.190 nan 0.000 0.426 193 I N 5.008 125.421 120.570 -0.263 0.000 2.503 193 I HA 0.293 4.463 4.170 -0.000 0.000 0.277 193 I C -1.703 174.329 176.117 -0.141 0.000 1.078 193 I CA -1.749 59.403 61.300 -0.246 0.000 1.184 193 I CB 1.988 39.764 38.000 -0.374 0.000 1.353 193 I HN 0.446 nan 8.210 nan 0.000 0.490 194 P HA -0.156 nan 4.420 nan 0.000 0.219 194 P C 1.494 178.771 177.300 -0.038 0.000 1.146 194 P CA 1.155 64.218 63.100 -0.061 0.000 0.808 194 P CB 0.094 31.765 31.700 -0.048 0.000 0.779 195 S N -1.874 113.808 115.700 -0.030 0.000 2.555 195 S HA 0.002 4.471 4.470 -0.000 0.000 0.230 195 S C 1.060 175.659 174.600 -0.002 0.000 0.978 195 S CA 0.052 58.253 58.200 0.001 0.000 0.934 195 S CB -0.663 62.558 63.200 0.036 0.000 0.766 195 S HN 0.073 nan 8.310 nan 0.000 0.533 196 R N 1.131 121.612 120.500 -0.033 0.000 2.582 196 R HA 0.332 4.672 4.340 -0.000 0.000 0.271 196 R C 1.448 177.732 176.300 -0.027 0.000 1.078 196 R CA 0.577 56.654 56.100 -0.038 0.000 1.127 196 R CB 0.609 30.861 30.300 -0.080 0.000 1.038 196 R HN 0.490 nan 8.270 nan 0.000 0.500 197 T N -2.645 111.898 114.554 -0.019 0.000 3.000 197 T HA 0.107 4.457 4.350 -0.000 0.000 0.248 197 T C 0.709 175.400 174.700 -0.015 0.000 1.034 197 T CA -0.014 62.078 62.100 -0.012 0.000 1.060 197 T CB 0.283 69.150 68.868 -0.002 0.000 0.983 197 T HN 0.371 nan 8.240 nan 0.000 0.482 198 V N -0.434 119.467 119.914 -0.022 0.000 2.789 198 V HA 0.631 4.751 4.120 -0.000 0.000 0.311 198 V C -1.095 174.974 176.094 -0.042 0.000 1.073 198 V CA -1.129 61.159 62.300 -0.019 0.000 0.921 198 V CB 1.417 33.240 31.823 -0.001 0.000 1.009 198 V HN 0.333 nan 8.190 nan 0.000 0.426 199 N N 2.474 121.151 118.700 -0.039 0.000 2.738 199 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 199 N C 0.990 176.441 175.510 -0.099 0.000 1.047 199 N CA 1.262 54.276 53.050 -0.060 0.000 0.707 199 N CB -0.969 37.482 38.487 -0.061 0.000 0.937 199 N HN 0.920 nan 8.380 nan 0.000 0.545 200 R N 0.182 120.632 120.500 -0.084 0.000 2.096 200 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 200 R C 0.213 176.442 176.300 -0.120 0.000 1.127 200 R CA 1.247 57.285 56.100 -0.103 0.000 0.968 200 R CB 0.136 30.394 30.300 -0.069 0.000 0.861 200 R HN 0.317 nan 8.270 nan 0.000 0.440 201 K N 0.297 120.645 120.400 -0.087 0.000 2.378 201 K HA 0.201 4.521 4.320 -0.000 0.000 0.252 201 K C -0.363 176.197 176.600 -0.066 0.000 0.931 201 K CA -0.458 55.783 56.287 -0.077 0.000 0.794 201 K CB 2.294 34.776 32.500 -0.030 0.000 1.181 201 K HN -0.029 nan 8.250 nan 0.000 0.425 202 S N 1.099 116.758 115.700 -0.070 0.000 2.617 202 S HA 0.058 4.528 4.470 -0.000 0.000 0.255 202 S C 0.624 175.220 174.600 -0.007 0.000 1.318 202 S CA -0.200 57.974 58.200 -0.043 0.000 0.978 202 S CB 0.980 64.168 63.200 -0.020 0.000 0.961 202 S HN 0.579 nan 8.310 nan 0.000 0.582 203 T N -0.208 114.347 114.554 0.002 0.000 2.770 203 T HA 0.241 4.591 4.350 -0.000 0.000 0.281 203 T C -0.635 174.084 174.700 0.031 0.000 0.981 203 T CA -0.523 61.580 62.100 0.005 0.000 0.955 203 T CB -0.139 68.727 68.868 -0.003 0.000 1.060 203 T HN 0.681 nan 8.240 nan 0.000 0.531 204 D N 1.833 122.241 120.400 0.013 0.000 2.264 204 D HA 0.297 4.937 4.640 -0.000 0.000 0.250 204 D C 0.364 176.694 176.300 0.051 0.000 1.113 204 D CA -0.031 53.983 54.000 0.024 0.000 0.871 204 D CB 1.318 42.087 40.800 -0.050 0.000 1.167 204 D HN 0.607 nan 8.370 nan 0.000 0.447 205 S N 1.935 117.690 115.700 0.092 0.000 2.634 205 S HA 0.442 4.912 4.470 -0.000 0.000 0.261 205 S C -2.545 172.108 174.600 0.087 0.000 1.271 205 S CA -1.179 57.078 58.200 0.094 0.000 0.985 205 S CB 0.532 63.803 63.200 0.119 0.000 0.968 205 S HN 0.122 nan 8.310 nan 0.000 0.568 206 P HA 0.259 nan 4.420 nan 0.000 0.271 206 P C -0.581 176.793 177.300 0.124 0.000 1.220 206 P CA -0.481 62.672 63.100 0.088 0.000 0.768 206 P CB 0.320 32.065 31.700 0.076 0.000 0.848 207 V N 3.663 123.670 119.914 0.154 0.000 2.963 207 V HA 0.069 4.189 4.120 -0.000 0.000 0.306 207 V C 0.805 176.984 176.094 0.141 0.000 1.077 207 V CA 0.435 62.867 62.300 0.220 0.000 1.124 207 V CB 0.067 32.136 31.823 0.409 0.000 0.987 207 V HN 0.523 nan 8.190 nan 0.000 0.487 208 E N 1.156 121.408 120.200 0.087 0.000 2.293 208 E HA 0.577 4.927 4.350 -0.000 0.000 0.270 208 E C -1.452 175.010 176.600 -0.230 0.000 0.879 208 E CA -0.344 56.081 56.400 0.040 0.000 0.756 208 E CB 2.076 31.879 29.700 0.172 0.000 1.208 208 E HN 0.720 nan 8.360 nan 0.000 0.428 209 c N 2.100 120.592 118.600 -0.179 0.000 2.698 209 c HA 0.538 5.108 4.570 -0.000 0.000 0.309 209 c C 0.540 174.612 174.090 -0.030 0.000 1.186 209 c CA -0.796 55.344 56.329 -0.315 0.000 1.474 209 c CB 0.876 43.216 42.510 -0.284 0.000 2.020 209 c HN 0.734 nan 8.230 nan 0.000 0.474 210 M N 0.000 119.574 119.600 -0.044 0.000 2.572 210 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 210 M CA 0.000 55.440 55.300 0.233 0.000 0.988 210 M CB 0.000 32.751 32.600 0.252 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411