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 3hpn_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVVLLDFAAA GGELGWLTHP YGKGWDLMQN IMNDMPIYMY SVcNVMSGDQ DATA SEQUENCE DNWLRTNWVY RGEAERIFIE LKFTVRDcNS FPGGASScKE TFNLYYAESD DATA SEQUENCE LDYGTNFQKR LFTKIDTIAP DEITVSSDFE ARHVKLNVEE RSVGPLTRKG DATA SEQUENCE FYLAFQDIGA cVALLSVRVY YKKC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.531 176.600 -0.115 0.000 1.382 1 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 1 E CB 0.000 29.545 29.700 -0.258 0.000 0.812 2 V N 2.596 122.412 119.914 -0.162 0.000 2.357 2 V HA 0.260 4.379 4.120 -0.001 0.000 0.284 2 V C -0.071 176.047 176.094 0.039 0.000 1.018 2 V CA -0.767 61.430 62.300 -0.173 0.000 0.841 2 V CB 1.579 33.117 31.823 -0.475 0.000 0.991 2 V HN 0.456 nan 8.190 nan 0.000 0.437 3 V N 6.865 126.836 119.914 0.095 0.000 2.432 3 V HA 0.260 4.379 4.120 -0.001 0.000 0.271 3 V C 0.942 177.161 176.094 0.207 0.000 1.046 3 V CA -0.025 62.387 62.300 0.186 0.000 0.945 3 V CB 1.310 33.209 31.823 0.126 0.000 0.992 3 V HN 0.746 nan 8.190 nan 0.000 0.471 4 L N 4.513 125.901 121.223 0.275 0.000 2.298 4 L HA 0.336 4.675 4.340 -0.001 0.000 0.209 4 L C 0.169 177.148 176.870 0.182 0.000 1.084 4 L CA 0.796 55.778 54.840 0.237 0.000 0.816 4 L CB 0.324 42.568 42.059 0.308 0.000 0.967 4 L HN 0.484 nan 8.230 nan 0.000 0.460 5 L N -0.665 120.698 121.223 0.233 0.000 2.513 5 L HA 0.521 4.860 4.340 -0.001 0.000 0.261 5 L C -2.062 174.986 176.870 0.297 0.000 0.945 5 L CA -0.226 54.761 54.840 0.245 0.000 0.848 5 L CB 2.116 44.320 42.059 0.241 0.000 1.334 5 L HN -0.198 nan 8.230 nan 0.000 0.407 6 D N 2.744 123.321 120.400 0.295 0.000 2.323 6 D HA 0.159 4.799 4.640 -0.001 0.000 0.242 6 D C 0.208 176.685 176.300 0.294 0.000 1.347 6 D CA -0.322 53.848 54.000 0.283 0.000 0.988 6 D CB 0.613 41.524 40.800 0.185 0.000 1.314 6 D HN 0.402 nan 8.370 nan 0.000 0.564 7 F N 3.832 123.926 119.950 0.240 0.000 2.075 7 F HA -0.055 4.472 4.527 -0.001 0.000 0.297 7 F C 1.934 177.774 175.800 0.067 0.000 1.113 7 F CA 2.067 60.163 58.000 0.159 0.000 1.218 7 F CB 0.019 39.079 39.000 0.100 0.000 0.984 7 F HN 0.396 nan 8.300 nan 0.000 0.472 8 A N 0.706 123.547 122.820 0.036 0.000 2.070 8 A HA 0.230 4.550 4.320 -0.001 0.000 0.220 8 A C 1.603 179.138 177.584 -0.081 0.000 1.159 8 A CA 0.826 52.821 52.037 -0.070 0.000 0.656 8 A CB -1.526 17.537 19.000 0.105 0.000 0.800 8 A HN 0.503 nan 8.150 nan 0.000 0.453 9 A N -0.831 121.972 122.820 -0.029 0.000 2.296 9 A HA 0.573 4.893 4.320 -0.001 0.000 0.264 9 A C 1.009 178.559 177.584 -0.057 0.000 1.097 9 A CA 0.110 52.137 52.037 -0.016 0.000 0.811 9 A CB -0.054 18.962 19.000 0.027 0.000 1.072 9 A HN 1.286 nan 8.150 nan 0.000 0.495 10 A N -0.227 122.575 122.820 -0.031 0.000 3.004 10 A HA 0.457 4.777 4.320 -0.001 0.000 0.254 10 A C 1.128 178.677 177.584 -0.057 0.000 1.857 10 A CA 0.760 52.774 52.037 -0.039 0.000 1.460 10 A CB -1.633 17.360 19.000 -0.011 0.000 0.963 10 A HN 2.393 nan 8.150 nan 0.000 0.624 11 G N -1.730 107.002 108.800 -0.113 0.000 3.268 11 G HA2 0.021 3.980 3.960 -0.001 0.000 0.220 11 G HA3 0.021 3.980 3.960 -0.001 0.000 0.220 11 G C 0.896 175.745 174.900 -0.086 0.000 0.942 11 G CA 0.177 45.210 45.100 -0.112 0.000 0.918 11 G HN 1.060 nan 8.290 nan 0.000 0.658 12 G N 1.288 110.014 108.800 -0.123 0.000 2.509 12 G HA2 0.058 4.018 3.960 -0.001 0.000 0.218 12 G HA3 0.058 4.018 3.960 -0.001 0.000 0.218 12 G C 1.386 176.243 174.900 -0.071 0.000 1.124 12 G CA 1.504 46.599 45.100 -0.008 0.000 0.776 12 G HN 0.629 nan 8.290 nan 0.000 0.547 13 E N 0.171 120.101 120.200 -0.450 0.000 2.481 13 E HA 0.024 4.373 4.350 -0.001 0.000 0.195 13 E C 0.347 176.843 176.600 -0.173 0.000 1.047 13 E CA -0.097 55.991 56.400 -0.519 0.000 0.867 13 E CB -0.167 28.930 29.700 -1.004 0.000 0.858 13 E HN 0.127 nan 8.360 nan 0.000 0.513 14 L N 0.862 122.071 121.223 -0.022 0.000 2.350 14 L HA 0.434 4.773 4.340 -0.001 0.000 0.275 14 L C 1.440 178.536 176.870 0.377 0.000 1.099 14 L CA 1.027 55.939 54.840 0.121 0.000 0.808 14 L CB 0.549 42.647 42.059 0.064 0.000 1.149 14 L HN 0.356 nan 8.230 nan 0.000 0.442 15 G N 1.094 110.123 108.800 0.381 0.000 2.134 15 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.209 15 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.209 15 G C -0.588 174.588 174.900 0.458 0.000 0.993 15 G CA -0.493 44.830 45.100 0.372 0.000 0.669 15 G HN 0.412 nan 8.290 nan 0.000 0.519 16 W N -0.198 121.199 121.300 0.161 0.000 2.512 16 W HA 0.795 5.455 4.660 -0.000 0.000 0.335 16 W C 0.333 176.892 176.519 0.066 0.000 1.088 16 W CA -1.294 56.108 57.345 0.095 0.000 1.236 16 W CB 1.071 30.537 29.460 0.010 0.000 1.307 16 W HN 0.220 nan 8.180 nan 0.000 0.567 17 L N 2.933 124.263 121.223 0.178 0.000 2.325 17 L HA 0.773 5.113 4.340 -0.001 0.000 0.278 17 L C 0.066 176.963 176.870 0.045 0.000 1.023 17 L CA -0.339 54.554 54.840 0.088 0.000 0.811 17 L CB 1.419 43.468 42.059 -0.017 0.000 1.249 17 L HN 0.525 nan 8.230 nan 0.000 0.431 18 T N 0.044 114.692 114.554 0.157 0.000 2.824 18 T HA 0.510 4.859 4.350 -0.001 0.000 0.282 18 T C -0.961 173.904 174.700 0.275 0.000 0.993 18 T CA -0.605 61.620 62.100 0.209 0.000 0.967 18 T CB 1.214 70.288 68.868 0.342 0.000 0.960 18 T HN 0.774 nan 8.240 nan 0.000 0.441 19 H N 2.829 121.972 119.070 0.122 0.000 2.966 19 H HA 0.561 5.117 4.556 -0.001 0.000 0.347 19 H C -3.050 172.422 175.328 0.241 0.000 1.048 19 H CA -1.487 54.651 56.048 0.150 0.000 1.295 19 H CB 2.240 32.043 29.762 0.068 0.000 1.744 19 H HN 0.457 nan 8.280 nan 0.000 0.513 20 P HA 0.060 nan 4.420 nan 0.000 0.274 20 P C -1.258 176.066 177.300 0.039 0.000 1.246 20 P CA -0.163 62.752 63.100 -0.309 0.000 0.795 20 P CB 0.657 32.208 31.700 -0.247 0.000 1.006 21 Y N 0.279 120.581 120.300 0.003 0.000 2.330 21 Y HA 0.507 5.057 4.550 -0.001 0.000 0.336 21 Y C 1.312 177.237 175.900 0.042 0.000 1.036 21 Y CA 1.341 59.478 58.100 0.061 0.000 1.125 21 Y CB 0.922 39.435 38.460 0.088 0.000 1.194 21 Y HN 0.777 nan 8.280 nan 0.000 0.469 22 G N 4.533 112.846 108.800 -0.811 0.000 2.612 22 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.200 22 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.200 22 G C 0.677 175.392 174.900 -0.309 0.000 1.053 22 G CA 0.328 45.059 45.100 -0.616 0.000 0.707 22 G HN 0.586 nan 8.290 nan 0.000 0.497 23 K N 0.473 120.753 120.400 -0.200 0.000 2.786 23 K HA 0.545 4.864 4.320 -0.001 0.000 0.224 23 K C 2.105 178.626 176.600 -0.131 0.000 1.089 23 K CA 0.347 56.549 56.287 -0.143 0.000 1.162 23 K CB -0.841 31.592 32.500 -0.111 0.000 1.585 23 K HN 0.602 nan 8.250 nan 0.000 0.466 24 G N 1.862 110.591 108.800 -0.118 0.000 3.212 24 G HA2 -0.279 3.681 3.960 -0.001 0.000 1.000 24 G HA3 -0.279 3.681 3.960 -0.001 0.000 1.000 24 G C -0.499 174.346 174.900 -0.092 0.000 1.027 24 G CA 0.678 45.692 45.100 -0.144 0.000 0.776 24 G HN 0.373 nan 8.290 nan 0.000 1.100 25 W N 0.233 121.528 121.300 -0.008 0.000 2.257 25 W HA 0.434 5.093 4.660 -0.001 0.000 0.337 25 W C 0.301 176.904 176.519 0.140 0.000 1.321 25 W CA 0.314 57.694 57.345 0.059 0.000 1.267 25 W CB 0.471 29.959 29.460 0.047 0.000 1.187 25 W HN 0.256 nan 8.180 nan 0.000 0.565 26 D N 2.774 123.438 120.400 0.439 0.000 2.863 26 D HA 0.143 4.783 4.640 -0.001 0.000 0.245 26 D C -1.615 174.720 176.300 0.059 0.000 1.211 26 D CA -0.832 53.302 54.000 0.223 0.000 0.888 26 D CB 1.748 42.590 40.800 0.070 0.000 1.483 26 D HN 0.158 nan 8.370 nan 0.000 0.533 27 L N 4.340 125.462 121.223 -0.169 0.000 2.361 27 L HA 0.359 4.699 4.340 -0.001 0.000 0.278 27 L C -0.539 176.241 176.870 -0.151 0.000 1.113 27 L CA 0.473 54.998 54.840 -0.525 0.000 0.849 27 L CB 0.087 41.830 42.059 -0.528 0.000 1.155 27 L HN 0.361 nan 8.230 nan 0.000 0.452 28 M N 5.005 124.541 119.600 -0.107 0.000 2.464 28 M HA 0.392 4.871 4.480 -0.001 0.000 0.308 28 M C -0.782 175.452 176.300 -0.111 0.000 1.127 28 M CA -0.545 54.718 55.300 -0.061 0.000 0.913 28 M CB 2.083 34.656 32.600 -0.045 0.000 1.689 28 M HN 0.523 nan 8.290 nan 0.000 0.445 29 Q N 2.577 122.253 119.800 -0.208 0.000 2.348 29 Q HA 0.344 4.684 4.340 -0.001 0.000 0.265 29 Q C -1.323 174.513 176.000 -0.273 0.000 0.998 29 Q CA -0.500 55.029 55.803 -0.455 0.000 0.831 29 Q CB 1.234 29.606 28.738 -0.610 0.000 1.251 29 Q HN 0.612 nan 8.270 nan 0.000 0.456 30 N N 3.476 122.034 118.700 -0.236 0.000 2.495 30 N HA 0.532 5.272 4.740 -0.001 0.000 0.280 30 N C -0.715 174.694 175.510 -0.168 0.000 1.168 30 N CA -0.168 52.792 53.050 -0.150 0.000 0.978 30 N CB 1.104 39.541 38.487 -0.084 0.000 1.191 30 N HN 0.555 nan 8.380 nan 0.000 0.497 31 I N 1.200 121.704 120.570 -0.111 0.000 2.466 31 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 31 I C -0.772 175.310 176.117 -0.060 0.000 1.026 31 I CA -0.640 60.604 61.300 -0.094 0.000 1.078 31 I CB 1.753 39.703 38.000 -0.084 0.000 1.249 31 I HN 0.196 nan 8.210 nan 0.000 0.429 32 M N 6.667 126.237 119.600 -0.050 0.000 2.204 32 M HA 0.432 4.912 4.480 -0.001 0.000 0.293 32 M C -0.417 175.866 176.300 -0.027 0.000 0.994 32 M CA -0.232 55.048 55.300 -0.033 0.000 0.925 32 M CB 0.891 33.475 32.600 -0.027 0.000 1.577 32 M HN 0.495 nan 8.290 nan 0.000 0.439 33 N N 3.820 122.507 118.700 -0.022 0.000 2.705 33 N HA -0.217 4.522 4.740 -0.001 0.000 0.255 33 N C -0.684 174.815 175.510 -0.019 0.000 1.008 33 N CA 1.213 54.252 53.050 -0.018 0.000 0.742 33 N CB -0.909 37.569 38.487 -0.015 0.000 0.906 33 N HN 0.937 nan 8.380 nan 0.000 0.541 34 D N -2.373 118.013 120.400 -0.023 0.000 3.006 34 D HA -0.188 4.452 4.640 -0.001 0.000 0.208 34 D C -0.033 176.252 176.300 -0.026 0.000 1.116 34 D CA 1.191 55.177 54.000 -0.024 0.000 0.998 34 D CB -0.422 40.369 40.800 -0.016 0.000 1.124 34 D HN 0.434 nan 8.370 nan 0.000 0.413 35 M N 0.555 120.138 119.600 -0.029 0.000 2.144 35 M HA 0.300 4.780 4.480 -0.001 0.000 0.356 35 M C -2.150 174.117 176.300 -0.055 0.000 1.217 35 M CA -2.092 53.191 55.300 -0.029 0.000 1.087 35 M CB 0.470 33.058 32.600 -0.020 0.000 1.609 35 M HN -0.211 nan 8.290 nan 0.000 0.467 36 P HA 0.237 nan 4.420 nan 0.000 0.271 36 P C -0.677 176.536 177.300 -0.144 0.000 1.226 36 P CA -0.067 62.941 63.100 -0.153 0.000 0.765 36 P CB 0.635 32.269 31.700 -0.110 0.000 0.835 37 I N 4.075 124.512 120.570 -0.222 0.000 2.420 37 I HA 0.352 4.521 4.170 -0.001 0.000 0.282 37 I C -1.191 174.806 176.117 -0.199 0.000 1.019 37 I CA -1.120 60.103 61.300 -0.128 0.000 1.130 37 I CB 0.655 38.626 38.000 -0.048 0.000 1.262 37 I HN 0.134 nan 8.210 nan 0.000 0.454 38 Y N 7.623 127.870 120.300 -0.089 0.000 2.354 38 Y HA 0.651 5.200 4.550 -0.001 0.000 0.322 38 Y C 0.509 176.489 175.900 0.133 0.000 1.253 38 Y CA -0.391 57.662 58.100 -0.077 0.000 1.272 38 Y CB 1.634 39.932 38.460 -0.271 0.000 1.255 38 Y HN 0.578 nan 8.280 nan 0.000 0.500 39 M N 0.724 120.515 119.600 0.318 0.000 2.534 39 M HA 0.497 4.976 4.480 -0.001 0.000 0.280 39 M C -2.465 173.831 176.300 -0.007 0.000 1.217 39 M CA -0.944 54.497 55.300 0.235 0.000 0.893 39 M CB 2.301 34.976 32.600 0.125 0.000 1.730 39 M HN 0.545 nan 8.290 nan 0.000 0.483 40 Y N 0.648 120.883 120.300 -0.109 0.000 2.331 40 Y HA 0.675 5.225 4.550 -0.001 0.000 0.338 40 Y C -0.078 175.928 175.900 0.176 0.000 0.992 40 Y CA 0.081 58.152 58.100 -0.049 0.000 1.121 40 Y CB 2.050 40.291 38.460 -0.365 0.000 1.184 40 Y HN 0.828 nan 8.280 nan 0.000 0.469 41 S N 2.953 118.883 115.700 0.384 0.000 2.549 41 S HA 0.828 5.298 4.470 -0.001 0.000 0.280 41 S C -1.926 172.687 174.600 0.021 0.000 1.109 41 S CA -0.605 57.711 58.200 0.193 0.000 0.905 41 S CB 1.551 64.800 63.200 0.082 0.000 1.081 41 S HN 0.502 nan 8.310 nan 0.000 0.477 42 V N 3.237 123.007 119.914 -0.240 0.000 2.924 42 V HA 0.657 4.776 4.120 -0.001 0.000 0.300 42 V C -1.237 174.676 176.094 -0.302 0.000 1.227 42 V CA -0.407 61.652 62.300 -0.402 0.000 0.954 42 V CB 1.734 33.011 31.823 -0.910 0.000 1.055 42 V HN 1.048 nan 8.190 nan 0.000 0.429 43 c N 5.730 124.197 118.600 -0.222 0.000 3.327 43 c HA 0.445 5.015 4.570 -0.001 0.000 0.192 43 c C 0.292 174.255 174.090 -0.212 0.000 1.603 43 c CA -0.567 55.662 56.329 -0.167 0.000 1.222 43 c CB -1.344 41.135 42.510 -0.052 0.000 1.981 43 c HN 0.915 nan 8.230 nan 0.000 0.563 44 N N 1.014 119.570 118.700 -0.241 0.000 3.188 44 N HA 0.130 4.869 4.740 -0.001 0.000 0.279 44 N C 1.274 176.636 175.510 -0.248 0.000 1.213 44 N CA -0.188 52.729 53.050 -0.222 0.000 1.138 44 N CB 0.856 39.227 38.487 -0.193 0.000 1.417 44 N HN 0.606 nan 8.380 nan 0.000 0.526 45 V N -1.645 118.061 119.914 -0.347 0.000 3.506 45 V HA 0.106 4.225 4.120 -0.001 0.000 0.263 45 V C 1.480 177.381 176.094 -0.322 0.000 1.203 45 V CA 0.668 62.723 62.300 -0.408 0.000 1.133 45 V CB -0.048 31.311 31.823 -0.773 0.000 0.802 45 V HN 0.479 nan 8.190 nan 0.000 0.459 46 M N 1.747 121.185 119.600 -0.269 0.000 2.441 46 M HA 0.327 4.806 4.480 -0.001 0.000 0.244 46 M C 0.687 176.915 176.300 -0.119 0.000 1.122 46 M CA 0.462 55.655 55.300 -0.179 0.000 1.041 46 M CB -0.167 32.344 32.600 -0.149 0.000 1.438 46 M HN 0.694 nan 8.290 nan 0.000 0.484 47 S N -0.786 114.842 115.700 -0.119 0.000 2.526 47 S HA 0.806 5.276 4.470 -0.001 0.000 0.293 47 S C 0.218 174.769 174.600 -0.081 0.000 1.092 47 S CA -0.818 57.331 58.200 -0.085 0.000 0.980 47 S CB 2.212 65.367 63.200 -0.076 0.000 1.048 47 S HN 0.271 nan 8.310 nan 0.000 0.483 48 G N 0.073 108.838 108.800 -0.058 0.000 2.535 48 G HA2 0.464 4.423 3.960 -0.001 0.000 0.282 48 G HA3 0.464 4.423 3.960 -0.001 0.000 0.282 48 G C -0.436 174.439 174.900 -0.041 0.000 1.350 48 G CA -0.458 44.614 45.100 -0.047 0.000 1.039 48 G HN 0.853 nan 8.290 nan 0.000 0.509 49 D N -1.274 119.110 120.400 -0.026 0.000 2.945 49 D HA -0.106 4.534 4.640 -0.001 0.000 0.225 49 D C 0.108 176.397 176.300 -0.018 0.000 1.158 49 D CA 0.842 54.834 54.000 -0.013 0.000 0.805 49 D CB -0.637 40.158 40.800 -0.008 0.000 1.098 49 D HN 0.269 nan 8.370 nan 0.000 0.426 50 Q N 0.597 120.373 119.800 -0.040 0.000 2.297 50 Q HA 0.303 4.642 4.340 -0.001 0.000 0.267 50 Q C 0.185 176.166 176.000 -0.032 0.000 1.006 50 Q CA 0.578 56.346 55.803 -0.059 0.000 0.896 50 Q CB 1.073 29.746 28.738 -0.108 0.000 1.186 50 Q HN 0.140 nan 8.270 nan 0.000 0.392 51 D N 2.683 123.082 120.400 -0.003 0.000 2.735 51 D HA 0.145 4.785 4.640 -0.001 0.000 0.291 51 D C -1.074 175.290 176.300 0.107 0.000 1.205 51 D CA -0.330 53.709 54.000 0.065 0.000 0.777 51 D CB 0.141 41.048 40.800 0.178 0.000 1.234 51 D HN 0.253 nan 8.370 nan 0.000 0.520 52 N N 1.417 120.093 118.700 -0.041 0.000 2.421 52 N HA 0.318 5.057 4.740 -0.001 0.000 0.285 52 N C -0.765 174.848 175.510 0.172 0.000 1.027 52 N CA -0.188 52.901 53.050 0.065 0.000 0.918 52 N CB 1.030 39.433 38.487 -0.140 0.000 1.152 52 N HN 0.213 nan 8.380 nan 0.000 0.485 53 W N 1.646 123.116 121.300 0.283 0.000 2.632 53 W HA 0.492 5.151 4.660 -0.001 0.000 0.328 53 W C -0.354 176.128 176.519 -0.061 0.000 1.044 53 W CA -0.737 56.666 57.345 0.097 0.000 1.225 53 W CB 1.138 30.509 29.460 -0.147 0.000 1.396 53 W HN 0.234 nan 8.180 nan 0.000 0.499 54 L N 4.570 125.696 121.223 -0.161 0.000 2.349 54 L HA 0.590 4.929 4.340 -0.001 0.000 0.278 54 L C -0.608 176.156 176.870 -0.177 0.000 0.996 54 L CA -0.968 53.646 54.840 -0.376 0.000 0.825 54 L CB 1.120 42.560 42.059 -1.032 0.000 1.243 54 L HN 0.448 nan 8.230 nan 0.000 0.412 55 R N 2.859 123.217 120.500 -0.235 0.000 2.437 55 R HA 0.513 4.853 4.340 -0.001 0.000 0.310 55 R C -0.340 175.786 176.300 -0.290 0.000 0.955 55 R CA -0.190 55.761 56.100 -0.249 0.000 0.851 55 R CB 1.418 31.461 30.300 -0.429 0.000 1.161 55 R HN 0.876 nan 8.270 nan 0.000 0.446 56 T N 1.174 115.440 114.554 -0.480 0.000 2.734 56 T HA 0.018 4.368 4.350 -0.001 0.000 0.314 56 T C 0.713 175.205 174.700 -0.346 0.000 1.057 56 T CA -0.671 60.814 62.100 -1.026 0.000 1.047 56 T CB 0.349 68.705 68.868 -0.852 0.000 0.991 56 T HN 0.726 nan 8.240 nan 0.000 0.540 57 N N -0.170 118.296 118.700 -0.390 0.000 2.340 57 N HA -0.089 4.651 4.740 -0.001 0.000 0.236 57 N C -0.383 175.129 175.510 0.003 0.000 1.296 57 N CA -0.506 52.532 53.050 -0.020 0.000 0.896 57 N CB 0.066 38.551 38.487 -0.005 0.000 1.127 57 N HN 0.806 nan 8.380 nan 0.000 0.442 58 W N 1.232 122.394 121.300 -0.231 0.000 2.347 58 W HA 0.201 4.860 4.660 -0.001 0.000 0.333 58 W C -0.848 175.272 176.519 -0.665 0.000 1.383 58 W CA -0.434 56.478 57.345 -0.721 0.000 1.283 58 W CB -0.090 29.031 29.460 -0.566 0.000 1.253 58 W HN 0.216 nan 8.180 nan 0.000 0.563 59 V N 8.762 127.951 119.914 -1.208 0.000 2.444 59 V HA 0.184 4.304 4.120 -0.001 0.000 0.294 59 V C -0.456 174.781 176.094 -1.430 0.000 1.022 59 V CA -1.301 60.292 62.300 -1.179 0.000 0.850 59 V CB 0.590 31.615 31.823 -1.331 0.000 0.992 59 V HN 0.238 nan 8.190 nan 0.000 0.426 60 Y N 3.191 122.943 120.300 -0.913 0.000 2.497 60 Y HA 0.154 4.704 4.550 -0.001 0.000 0.334 60 Y C 1.566 177.258 175.900 -0.346 0.000 1.199 60 Y CA 0.286 57.970 58.100 -0.694 0.000 1.425 60 Y CB 0.598 38.779 38.460 -0.466 0.000 1.291 60 Y HN 0.583 nan 8.280 nan 0.000 0.562 61 R N 2.002 122.474 120.500 -0.047 0.000 2.093 61 R HA 0.086 4.425 4.340 -0.001 0.000 0.224 61 R C 1.551 177.825 176.300 -0.045 0.000 1.101 61 R CA 1.005 57.139 56.100 0.056 0.000 0.979 61 R CB -0.458 29.867 30.300 0.041 0.000 0.877 61 R HN 1.096 nan 8.270 nan 0.000 0.441 62 G N 1.215 110.000 108.800 -0.026 0.000 2.660 62 G HA2 -0.453 3.507 3.960 -0.001 0.000 0.321 62 G HA3 -0.453 3.507 3.960 -0.001 0.000 0.321 62 G C 0.379 175.225 174.900 -0.089 0.000 1.246 62 G CA 0.759 45.831 45.100 -0.046 0.000 1.000 62 G HN 0.636 nan 8.290 nan 0.000 0.550 63 E N 1.097 121.223 120.200 -0.124 0.000 2.481 63 E HA 0.573 4.922 4.350 -0.001 0.000 0.198 63 E C 1.139 177.567 176.600 -0.287 0.000 1.027 63 E CA 0.445 56.770 56.400 -0.125 0.000 0.900 63 E CB 0.211 29.903 29.700 -0.015 0.000 0.993 63 E HN 1.114 nan 8.360 nan 0.000 0.482 64 A N 1.428 123.873 122.820 -0.625 0.000 2.511 64 A HA 0.024 4.343 4.320 -0.001 0.000 0.242 64 A C 0.579 177.944 177.584 -0.365 0.000 1.069 64 A CA 0.075 51.604 52.037 -0.846 0.000 0.763 64 A CB 0.493 18.852 19.000 -1.068 0.000 1.001 64 A HN 0.354 nan 8.150 nan 0.000 0.498 65 E N 0.458 120.508 120.200 -0.250 0.000 2.354 65 E HA 0.124 4.474 4.350 -0.001 0.000 0.203 65 E C 0.704 177.177 176.600 -0.212 0.000 0.841 65 E CA 0.054 56.349 56.400 -0.175 0.000 1.046 65 E CB 0.420 30.060 29.700 -0.100 0.000 1.040 65 E HN 0.676 nan 8.360 nan 0.000 0.504 66 R N 1.524 121.902 120.500 -0.204 0.000 2.437 66 R HA 0.415 4.755 4.340 -0.001 0.000 0.310 66 R C -0.924 175.158 176.300 -0.364 0.000 0.955 66 R CA -0.417 55.486 56.100 -0.327 0.000 0.851 66 R CB 0.896 30.996 30.300 -0.334 0.000 1.161 66 R HN 0.068 nan 8.270 nan 0.000 0.446 67 I N 0.172 120.443 120.570 -0.499 0.000 2.607 67 I HA 0.574 4.744 4.170 -0.001 0.000 0.305 67 I C -1.227 174.506 176.117 -0.640 0.000 0.995 67 I CA -0.895 60.168 61.300 -0.395 0.000 1.148 67 I CB 1.500 39.279 38.000 -0.369 0.000 1.323 67 I HN 0.350 nan 8.210 nan 0.000 0.461 68 F N 4.469 124.147 119.950 -0.454 0.000 2.469 68 F HA 0.642 5.168 4.527 -0.001 0.000 0.332 68 F C -0.127 175.447 175.800 -0.375 0.000 1.103 68 F CA -0.604 57.075 58.000 -0.535 0.000 0.979 68 F CB 1.857 40.281 39.000 -0.960 0.000 1.137 68 F HN 0.265 nan 8.300 nan 0.000 0.463 69 I N 2.403 122.992 120.570 0.033 0.000 2.411 69 I HA 0.268 4.438 4.170 -0.001 0.000 0.284 69 I C -0.643 175.625 176.117 0.253 0.000 1.012 69 I CA -0.483 60.907 61.300 0.149 0.000 1.119 69 I CB 1.692 39.751 38.000 0.099 0.000 1.261 69 I HN 0.585 nan 8.210 nan 0.000 0.448 70 E N 7.818 128.223 120.200 0.342 0.000 2.133 70 E HA 0.567 4.917 4.350 -0.001 0.000 0.274 70 E C -1.544 175.260 176.600 0.340 0.000 0.930 70 E CA -0.615 55.989 56.400 0.339 0.000 0.770 70 E CB 1.362 31.277 29.700 0.358 0.000 1.104 70 E HN 0.548 nan 8.360 nan 0.000 0.403 71 L N 4.341 125.777 121.223 0.355 0.000 2.341 71 L HA 0.527 4.866 4.340 -0.001 0.000 0.278 71 L C -0.276 176.874 176.870 0.467 0.000 1.005 71 L CA -0.850 54.240 54.840 0.416 0.000 0.818 71 L CB 1.717 44.062 42.059 0.476 0.000 1.259 71 L HN 0.364 nan 8.230 nan 0.000 0.418 72 K N 4.282 124.921 120.400 0.399 0.000 2.292 72 K HA 0.765 5.084 4.320 -0.001 0.000 0.257 72 K C -1.210 175.620 176.600 0.383 0.000 0.940 72 K CA -0.526 55.944 56.287 0.304 0.000 0.811 72 K CB 2.253 34.855 32.500 0.169 0.000 1.120 72 K HN 0.464 nan 8.250 nan 0.000 0.428 73 F N -1.786 118.240 119.950 0.126 0.000 2.741 73 F HA 0.508 5.034 4.527 -0.001 0.000 0.311 73 F C -0.936 174.933 175.800 0.114 0.000 1.149 73 F CA -1.077 56.992 58.000 0.115 0.000 0.930 73 F CB 1.370 40.474 39.000 0.174 0.000 1.312 73 F HN 0.405 nan 8.300 nan 0.000 0.450 74 T N -0.365 114.326 114.554 0.229 0.000 2.887 74 T HA 0.823 5.172 4.350 -0.001 0.000 0.288 74 T C -1.509 173.367 174.700 0.294 0.000 1.021 74 T CA -0.839 61.343 62.100 0.137 0.000 1.000 74 T CB 1.724 70.647 68.868 0.091 0.000 1.034 74 T HN 0.798 nan 8.240 nan 0.000 0.467 75 V N 2.261 122.324 119.914 0.248 0.000 2.531 75 V HA 0.560 4.680 4.120 -0.001 0.000 0.301 75 V C 0.215 176.435 176.094 0.209 0.000 1.034 75 V CA -1.085 61.380 62.300 0.273 0.000 0.865 75 V CB 1.651 33.678 31.823 0.340 0.000 0.995 75 V HN 1.015 nan 8.190 nan 0.000 0.424 76 R N 2.382 123.028 120.500 0.242 0.000 2.390 76 R HA 0.257 4.597 4.340 -0.001 0.000 0.291 76 R C -0.148 176.288 176.300 0.226 0.000 1.070 76 R CA -0.527 55.728 56.100 0.257 0.000 1.014 76 R CB 0.699 31.178 30.300 0.298 0.000 1.007 76 R HN 0.830 nan 8.270 nan 0.000 0.466 77 D N 2.847 123.340 120.400 0.155 0.000 2.487 77 D HA -0.072 4.567 4.640 -0.001 0.000 0.243 77 D C 0.489 176.895 176.300 0.176 0.000 1.154 77 D CA 0.065 54.141 54.000 0.126 0.000 0.876 77 D CB 0.706 41.548 40.800 0.070 0.000 1.161 77 D HN 0.507 nan 8.370 nan 0.000 0.478 78 c N 3.116 121.847 118.600 0.218 0.000 2.419 78 c HA -0.081 4.488 4.570 -0.001 0.000 0.283 78 c C 1.847 176.095 174.090 0.264 0.000 1.373 78 c CA 0.494 57.007 56.329 0.307 0.000 1.781 78 c CB -1.393 41.229 42.510 0.186 0.000 1.886 78 c HN 0.714 nan 8.230 nan 0.000 0.520 79 N N 0.714 119.496 118.700 0.136 0.000 2.521 79 N HA -0.068 4.672 4.740 -0.001 0.000 0.188 79 N C 1.404 176.931 175.510 0.029 0.000 1.146 79 N CA 0.764 53.866 53.050 0.086 0.000 0.893 79 N CB -0.006 38.514 38.487 0.055 0.000 0.975 79 N HN 0.598 nan 8.380 nan 0.000 0.451 80 S N -0.159 115.507 115.700 -0.057 0.000 2.605 80 S HA 0.123 4.593 4.470 -0.001 0.000 0.217 80 S C -0.019 174.322 174.600 -0.431 0.000 0.958 80 S CA -0.399 57.665 58.200 -0.227 0.000 0.919 80 S CB -0.382 62.656 63.200 -0.271 0.000 0.780 80 S HN 0.080 nan 8.310 nan 0.000 0.507 81 F N 2.968 122.924 119.950 0.009 0.000 2.293 81 F HA 0.508 5.035 4.527 -0.001 0.000 0.370 81 F C -2.067 173.729 175.800 -0.006 0.000 1.090 81 F CA -2.397 55.598 58.000 -0.008 0.000 1.133 81 F CB 0.288 39.281 39.000 -0.012 0.000 1.360 81 F HN 0.040 nan 8.300 nan 0.000 0.489 82 P HA -0.008 nan 4.420 nan 0.000 0.274 82 P C 1.205 178.544 177.300 0.064 0.000 1.248 82 P CA 0.977 64.108 63.100 0.052 0.000 0.827 82 P CB 0.445 32.162 31.700 0.028 0.000 0.972 83 G N -0.858 107.967 108.800 0.041 0.000 2.485 83 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.255 83 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.255 83 G C 0.903 175.827 174.900 0.040 0.000 0.992 83 G CA 1.426 46.547 45.100 0.036 0.000 0.643 83 G HN 1.066 nan 8.290 nan 0.000 0.565 84 G N -1.503 107.333 108.800 0.059 0.000 4.142 84 G HA2 0.454 4.413 3.960 -0.001 0.000 0.131 84 G HA3 0.454 4.413 3.960 -0.001 0.000 0.131 84 G C 1.017 175.949 174.900 0.053 0.000 2.153 84 G CA 1.667 46.797 45.100 0.049 0.000 0.993 84 G HN 2.203 nan 8.290 nan 0.000 0.294 85 A N 0.023 122.860 122.820 0.028 0.000 2.251 85 A HA 0.085 4.405 4.320 -0.001 0.000 0.283 85 A C 1.792 179.368 177.584 -0.013 0.000 1.415 85 A CA 1.889 53.915 52.037 -0.018 0.000 0.742 85 A CB -1.920 17.054 19.000 -0.043 0.000 1.151 85 A HN 2.268 nan 8.150 nan 0.000 0.354 86 S N -0.173 115.520 115.700 -0.012 0.000 2.474 86 S HA -0.031 4.438 4.470 -0.001 0.000 0.235 86 S C 1.579 176.170 174.600 -0.014 0.000 0.997 86 S CA 1.269 59.467 58.200 -0.005 0.000 0.949 86 S CB -0.410 62.789 63.200 -0.002 0.000 0.766 86 S HN 2.104 nan 8.310 nan 0.000 0.517 87 S N -0.401 115.276 115.700 -0.037 0.000 2.556 87 S HA 0.233 4.702 4.470 -0.001 0.000 0.216 87 S C 0.633 175.199 174.600 -0.056 0.000 0.970 87 S CA -0.299 57.876 58.200 -0.043 0.000 0.912 87 S CB -1.027 62.141 63.200 -0.053 0.000 0.790 87 S HN 0.581 nan 8.310 nan 0.000 0.504 88 c N 3.600 122.163 118.600 -0.061 0.000 2.653 88 c HA 0.459 5.029 4.570 -0.001 0.000 0.421 88 c C 0.243 174.329 174.090 -0.007 0.000 1.334 88 c CA -0.268 56.021 56.329 -0.067 0.000 1.885 88 c CB -0.475 42.002 42.510 -0.056 0.000 2.645 88 c HN 0.418 nan 8.230 nan 0.000 0.601 89 K N 3.993 124.393 120.400 -0.000 0.000 2.238 89 K HA 0.362 4.682 4.320 -0.001 0.000 0.239 89 K C 0.120 176.769 176.600 0.081 0.000 0.987 89 K CA -0.397 55.913 56.287 0.038 0.000 0.857 89 K CB 1.397 33.914 32.500 0.030 0.000 1.154 89 K HN 0.701 nan 8.250 nan 0.000 0.439 90 E N 0.540 120.800 120.200 0.100 0.000 2.651 90 E HA 0.070 4.419 4.350 -0.001 0.000 0.208 90 E C -0.360 176.339 176.600 0.166 0.000 0.997 90 E CA -0.090 56.396 56.400 0.143 0.000 1.020 90 E CB 1.016 30.797 29.700 0.135 0.000 1.052 90 E HN 0.663 nan 8.360 nan 0.000 0.465 91 T N -1.530 113.109 114.554 0.141 0.000 2.887 91 T HA 0.705 5.055 4.350 -0.001 0.000 0.292 91 T C -0.530 174.292 174.700 0.203 0.000 1.087 91 T CA -0.958 61.212 62.100 0.116 0.000 1.009 91 T CB 1.457 70.339 68.868 0.024 0.000 1.203 91 T HN 0.112 nan 8.240 nan 0.000 0.518 92 F N -1.131 118.824 119.950 0.008 0.000 2.664 92 F HA 0.807 5.334 4.527 -0.001 0.000 0.317 92 F C -1.248 174.578 175.800 0.042 0.000 1.108 92 F CA -1.292 56.727 58.000 0.032 0.000 0.957 92 F CB 1.250 40.306 39.000 0.093 0.000 1.365 92 F HN 0.465 nan 8.300 nan 0.000 0.475 93 N N 1.232 120.053 118.700 0.203 0.000 2.370 93 N HA 0.572 5.312 4.740 -0.001 0.000 0.303 93 N C -1.909 173.731 175.510 0.215 0.000 1.103 93 N CA -0.524 52.592 53.050 0.110 0.000 0.848 93 N CB 2.419 41.045 38.487 0.233 0.000 1.235 93 N HN 0.777 nan 8.380 nan 0.000 0.496 94 L N 2.141 123.399 121.223 0.059 0.000 2.313 94 L HA 0.532 4.872 4.340 -0.001 0.000 0.283 94 L C -1.586 175.302 176.870 0.031 0.000 1.013 94 L CA -0.367 54.499 54.840 0.043 0.000 0.816 94 L CB 0.485 42.536 42.059 -0.014 0.000 1.236 94 L HN 0.421 nan 8.230 nan 0.000 0.419 95 Y N 4.165 124.503 120.300 0.063 0.000 2.633 95 Y HA 0.700 5.250 4.550 -0.001 0.000 0.339 95 Y C -0.772 175.384 175.900 0.427 0.000 1.045 95 Y CA -0.405 57.874 58.100 0.300 0.000 1.098 95 Y CB 1.990 40.740 38.460 0.483 0.000 1.296 95 Y HN 0.620 nan 8.280 nan 0.000 0.494 96 Y N -0.930 119.658 120.300 0.480 0.000 2.638 96 Y HA 0.932 5.481 4.550 -0.001 0.000 0.335 96 Y C -1.845 174.054 175.900 -0.001 0.000 1.155 96 Y CA -1.641 56.651 58.100 0.320 0.000 1.046 96 Y CB 1.274 39.795 38.460 0.103 0.000 1.303 96 Y HN 0.729 nan 8.280 nan 0.000 0.460 97 A N 1.690 124.243 122.820 -0.445 0.000 2.488 97 A HA 0.604 4.923 4.320 -0.001 0.000 0.298 97 A C -1.624 175.922 177.584 -0.064 0.000 1.044 97 A CA -0.903 50.713 52.037 -0.702 0.000 0.693 97 A CB 1.715 19.870 19.000 -1.407 0.000 1.272 97 A HN 0.787 nan 8.150 nan 0.000 0.402 98 E N 0.685 120.867 120.200 -0.030 0.000 2.242 98 E HA 0.648 4.998 4.350 -0.001 0.000 0.275 98 E C -0.235 176.467 176.600 0.170 0.000 1.002 98 E CA -0.341 56.160 56.400 0.170 0.000 0.841 98 E CB 1.762 31.542 29.700 0.133 0.000 1.109 98 E HN 0.832 nan 8.360 nan 0.000 0.394 99 S N 1.013 116.862 115.700 0.249 0.000 2.567 99 S HA 0.199 4.668 4.470 -0.001 0.000 0.270 99 S C -0.507 174.209 174.600 0.194 0.000 1.152 99 S CA -0.857 57.439 58.200 0.159 0.000 0.835 99 S CB 1.402 64.648 63.200 0.076 0.000 1.115 99 S HN 0.377 nan 8.310 nan 0.000 0.459 100 D N 0.893 121.335 120.400 0.070 0.000 2.340 100 D HA 0.245 4.884 4.640 -0.001 0.000 0.220 100 D C 0.571 176.907 176.300 0.059 0.000 1.039 100 D CA 0.693 54.759 54.000 0.111 0.000 0.866 100 D CB -0.069 40.757 40.800 0.043 0.000 0.913 100 D HN 0.635 nan 8.370 nan 0.000 0.523 101 L N -2.465 118.613 121.223 -0.240 0.000 2.424 101 L HA 0.550 4.890 4.340 -0.001 0.000 0.258 101 L C -0.762 175.334 176.870 -1.291 0.000 0.995 101 L CA -1.193 53.275 54.840 -0.620 0.000 0.821 101 L CB 2.220 44.013 42.059 -0.442 0.000 1.383 101 L HN -0.437 nan 8.230 nan 0.000 0.410 102 D N 0.561 120.032 120.400 -1.549 0.000 2.371 102 D HA 0.145 4.784 4.640 -0.001 0.000 0.256 102 D C 0.215 176.145 176.300 -0.617 0.000 1.193 102 D CA 0.341 53.540 54.000 -1.335 0.000 0.881 102 D CB 0.724 41.024 40.800 -0.834 0.000 1.143 102 D HN 0.544 nan 8.370 nan 0.000 0.473 103 Y N 2.941 123.070 120.300 -0.285 0.000 2.583 103 Y HA 0.104 4.654 4.550 -0.001 0.000 0.293 103 Y C 2.085 177.907 175.900 -0.130 0.000 1.157 103 Y CA 0.740 58.730 58.100 -0.183 0.000 1.315 103 Y CB -0.173 38.169 38.460 -0.196 0.000 1.021 103 Y HN 0.715 nan 8.280 nan 0.000 0.536 104 G N 0.477 109.301 108.800 0.040 0.000 2.591 104 G HA2 -0.450 3.510 3.960 -0.001 0.000 0.298 104 G HA3 -0.450 3.510 3.960 -0.001 0.000 0.298 104 G C 1.184 176.117 174.900 0.056 0.000 1.195 104 G CA 1.196 46.322 45.100 0.043 0.000 0.989 104 G HN 0.428 nan 8.290 nan 0.000 0.551 105 T N -1.311 113.261 114.554 0.029 0.000 3.107 105 T HA 0.225 4.575 4.350 -0.001 0.000 0.249 105 T C 0.880 175.574 174.700 -0.010 0.000 1.096 105 T CA 1.037 63.145 62.100 0.014 0.000 1.012 105 T CB -0.131 68.742 68.868 0.009 0.000 0.977 105 T HN 0.700 nan 8.240 nan 0.000 0.527 106 N N 1.011 119.703 118.700 -0.013 0.000 2.605 106 N HA 0.189 4.929 4.740 -0.001 0.000 0.258 106 N C -1.145 174.253 175.510 -0.186 0.000 1.156 106 N CA -0.559 52.446 53.050 -0.075 0.000 1.008 106 N CB -0.028 38.441 38.487 -0.030 0.000 1.354 106 N HN 0.322 nan 8.380 nan 0.000 0.509 107 F N 2.976 122.706 119.950 -0.366 0.000 2.404 107 F HA 0.315 4.842 4.527 -0.001 0.000 0.339 107 F C -0.640 174.840 175.800 -0.533 0.000 1.105 107 F CA -0.374 57.335 58.000 -0.485 0.000 1.087 107 F CB 1.042 39.756 39.000 -0.476 0.000 1.143 107 F HN 0.333 nan 8.300 nan 0.000 0.491 108 Q N 6.067 124.988 119.800 -1.464 0.000 2.269 108 Q HA 0.201 4.541 4.340 -0.001 0.000 0.263 108 Q C 0.325 175.463 176.000 -1.437 0.000 0.983 108 Q CA -0.819 54.220 55.803 -1.274 0.000 0.777 108 Q CB 2.235 30.557 28.738 -0.693 0.000 1.273 108 Q HN 0.763 nan 8.270 nan 0.000 0.440 109 K N 0.988 120.427 120.400 -1.603 0.000 2.107 109 K HA -0.229 4.091 4.320 -0.001 0.000 0.211 109 K C 1.677 177.904 176.600 -0.623 0.000 1.049 109 K CA 1.671 57.159 56.287 -1.333 0.000 0.927 109 K CB 0.077 32.003 32.500 -0.957 0.000 0.714 109 K HN 0.386 nan 8.250 nan 0.000 0.452 110 R N 0.556 120.792 120.500 -0.439 0.000 2.237 110 R HA -0.005 4.335 4.340 -0.001 0.000 0.219 110 R C 1.885 178.090 176.300 -0.158 0.000 1.080 110 R CA 0.674 56.640 56.100 -0.223 0.000 0.995 110 R CB -0.063 30.119 30.300 -0.198 0.000 0.875 110 R HN 0.234 nan 8.270 nan 0.000 0.462 111 L N -0.171 120.932 121.223 -0.201 0.000 2.554 111 L HA 0.066 4.406 4.340 -0.001 0.000 0.226 111 L C 0.010 176.748 176.870 -0.219 0.000 1.137 111 L CA 0.150 54.864 54.840 -0.210 0.000 0.863 111 L CB -0.013 41.846 42.059 -0.333 0.000 0.985 111 L HN -0.049 nan 8.230 nan 0.000 0.451 112 F N -0.397 119.414 119.950 -0.231 0.000 2.399 112 F HA 0.301 4.828 4.527 -0.001 0.000 0.334 112 F C 0.723 176.589 175.800 0.111 0.000 1.097 112 F CA -0.549 57.415 58.000 -0.061 0.000 1.076 112 F CB 1.450 40.463 39.000 0.022 0.000 1.162 112 F HN -0.332 nan 8.300 nan 0.000 0.495 113 T N 3.007 117.636 114.554 0.125 0.000 2.794 113 T HA 0.219 4.569 4.350 -0.001 0.000 0.280 113 T C -0.289 174.463 174.700 0.088 0.000 0.987 113 T CA -0.880 61.264 62.100 0.073 0.000 0.993 113 T CB 1.084 69.844 68.868 -0.182 0.000 0.939 113 T HN 0.407 nan 8.240 nan 0.000 0.449 114 K N 3.031 123.289 120.400 -0.236 0.000 2.350 114 K HA 0.264 4.583 4.320 -0.001 0.000 0.279 114 K C 0.536 176.976 176.600 -0.266 0.000 1.027 114 K CA -0.139 55.655 56.287 -0.822 0.000 0.969 114 K CB 0.375 32.421 32.500 -0.756 0.000 0.954 114 K HN 0.533 nan 8.250 nan 0.000 0.474 115 I N 1.385 121.816 120.570 -0.232 0.000 2.512 115 I HA 0.042 4.212 4.170 -0.001 0.000 0.247 115 I C 0.323 176.362 176.117 -0.130 0.000 1.094 115 I CA 0.408 61.645 61.300 -0.105 0.000 1.427 115 I CB 0.251 38.204 38.000 -0.079 0.000 1.149 115 I HN 0.673 nan 8.210 nan 0.000 0.438 116 D N -1.287 119.018 120.400 -0.158 0.000 2.683 116 D HA 0.146 4.785 4.640 -0.001 0.000 0.246 116 D C -1.073 175.140 176.300 -0.144 0.000 1.238 116 D CA -0.359 53.565 54.000 -0.126 0.000 0.759 116 D CB 1.482 42.227 40.800 -0.093 0.000 1.349 116 D HN -0.206 nan 8.370 nan 0.000 0.426 117 T N 2.169 116.652 114.554 -0.119 0.000 2.853 117 T HA 0.301 4.650 4.350 -0.001 0.000 0.298 117 T C 0.347 174.922 174.700 -0.207 0.000 0.978 117 T CA -0.248 61.769 62.100 -0.138 0.000 1.152 117 T CB 0.076 68.896 68.868 -0.080 0.000 0.914 117 T HN 0.156 nan 8.240 nan 0.000 0.539 118 I N 3.095 123.418 120.570 -0.412 0.000 2.315 118 I HA 0.558 4.728 4.170 -0.001 0.000 0.291 118 I C 0.412 176.278 176.117 -0.417 0.000 1.006 118 I CA -0.880 60.083 61.300 -0.561 0.000 1.265 118 I CB 0.358 37.638 38.000 -1.200 0.000 1.387 118 I HN 0.654 nan 8.210 nan 0.000 0.475 119 A N 9.363 132.136 122.820 -0.079 0.000 2.371 119 A HA 0.862 5.182 4.320 -0.001 0.000 0.311 119 A C -2.659 175.102 177.584 0.294 0.000 1.068 119 A CA -1.340 50.754 52.037 0.095 0.000 0.744 119 A CB 1.678 20.713 19.000 0.058 0.000 1.239 119 A HN 0.490 nan 8.150 nan 0.000 0.435 120 P HA 0.220 nan 4.420 nan 0.000 0.281 120 P C -0.423 176.950 177.300 0.122 0.000 1.252 120 P CA -0.017 63.248 63.100 0.274 0.000 0.778 120 P CB 1.258 33.120 31.700 0.270 0.000 0.895 121 D N 1.155 121.590 120.400 0.058 0.000 2.178 121 D HA -0.091 4.548 4.640 -0.001 0.000 0.201 121 D C 0.233 176.545 176.300 0.019 0.000 0.980 121 D CA 1.599 55.619 54.000 0.032 0.000 0.842 121 D CB 0.356 41.161 40.800 0.009 0.000 0.948 121 D HN 0.479 nan 8.370 nan 0.000 0.472 122 E N 0.263 120.462 120.200 -0.002 0.000 2.279 122 E HA 0.250 4.599 4.350 -0.001 0.000 0.252 122 E C -0.538 176.064 176.600 0.003 0.000 0.894 122 E CA -0.538 55.858 56.400 -0.006 0.000 0.785 122 E CB 2.135 31.816 29.700 -0.032 0.000 1.237 122 E HN 0.043 nan 8.360 nan 0.000 0.418 123 I N 1.595 122.183 120.570 0.031 0.000 2.575 123 I HA 0.000 4.170 4.170 -0.001 0.000 0.285 123 I C 0.494 176.614 176.117 0.005 0.000 1.085 123 I CA 0.528 61.856 61.300 0.048 0.000 1.403 123 I CB 0.948 38.989 38.000 0.068 0.000 1.409 123 I HN 0.227 nan 8.210 nan 0.000 0.557 124 T N 6.653 121.201 114.554 -0.010 0.000 2.727 124 T HA 0.355 4.704 4.350 -0.001 0.000 0.298 124 T C -0.070 174.587 174.700 -0.072 0.000 0.942 124 T CA -0.560 61.468 62.100 -0.120 0.000 0.997 124 T CB 0.318 69.028 68.868 -0.263 0.000 0.917 124 T HN 0.419 nan 8.240 nan 0.000 0.487 125 V N 1.934 121.803 119.914 -0.074 0.000 3.083 125 V HA 0.438 4.557 4.120 -0.001 0.000 0.306 125 V C 1.728 177.840 176.094 0.030 0.000 1.077 125 V CA -0.414 61.880 62.300 -0.009 0.000 1.073 125 V CB 1.138 32.954 31.823 -0.012 0.000 1.081 125 V HN 0.747 nan 8.190 nan 0.000 0.474 126 S N 1.459 117.207 115.700 0.082 0.000 2.372 126 S HA -0.213 4.256 4.470 -0.001 0.000 0.227 126 S C 1.978 176.674 174.600 0.160 0.000 1.044 126 S CA 2.604 60.891 58.200 0.144 0.000 1.050 126 S CB -0.681 62.541 63.200 0.035 0.000 0.901 126 S HN 1.395 nan 8.310 nan 0.000 0.447 127 S N 0.445 116.177 115.700 0.053 0.000 2.461 127 S HA -0.032 4.437 4.470 -0.001 0.000 0.228 127 S C 1.344 175.944 174.600 -0.000 0.000 1.005 127 S CA 0.891 59.108 58.200 0.028 0.000 0.942 127 S CB -0.467 62.726 63.200 -0.011 0.000 0.776 127 S HN 0.450 nan 8.310 nan 0.000 0.514 128 D N 1.558 121.915 120.400 -0.072 0.000 2.149 128 D HA -0.063 4.577 4.640 -0.001 0.000 0.198 128 D C 1.343 177.526 176.300 -0.196 0.000 0.990 128 D CA 1.035 54.937 54.000 -0.163 0.000 0.839 128 D CB -0.481 40.151 40.800 -0.280 0.000 0.948 128 D HN 0.509 nan 8.370 nan 0.000 0.460 129 F N 1.051 121.002 119.950 0.001 0.000 2.113 129 F HA -0.073 4.453 4.527 -0.001 0.000 0.297 129 F C 2.494 178.293 175.800 -0.001 0.000 1.103 129 F CA 0.939 58.936 58.000 -0.005 0.000 1.248 129 F CB -0.279 38.706 39.000 -0.026 0.000 0.999 129 F HN -0.087 nan 8.300 nan 0.000 0.475 130 E N -0.074 120.228 120.200 0.171 0.000 2.208 130 E HA -0.053 4.297 4.350 -0.001 0.000 0.193 130 E C 2.097 178.729 176.600 0.054 0.000 0.988 130 E CA 0.724 57.179 56.400 0.091 0.000 0.828 130 E CB -0.188 29.549 29.700 0.062 0.000 0.763 130 E HN 0.322 nan 8.360 nan 0.000 0.478 131 A N 0.675 123.518 122.820 0.039 0.000 2.235 131 A HA -0.012 4.307 4.320 -0.001 0.000 0.208 131 A C 0.421 178.044 177.584 0.065 0.000 1.172 131 A CA 0.073 52.128 52.037 0.031 0.000 0.786 131 A CB -0.026 18.967 19.000 -0.012 0.000 0.804 131 A HN 0.025 nan 8.150 nan 0.000 0.479 132 R N -0.539 119.992 120.500 0.052 0.000 3.416 132 R HA -0.177 4.163 4.340 -0.001 0.000 0.263 132 R C -0.063 176.253 176.300 0.026 0.000 1.053 132 R CA 1.104 57.224 56.100 0.033 0.000 0.705 132 R CB -3.106 27.211 30.300 0.028 0.000 1.124 132 R HN 0.789 nan 8.270 nan 0.000 0.444 133 H N -0.839 118.167 119.070 -0.106 0.000 2.528 133 H HA 0.251 4.806 4.556 -0.001 0.000 0.256 133 H C -0.304 174.916 175.328 -0.180 0.000 1.204 133 H CA -0.327 55.652 56.048 -0.115 0.000 0.955 133 H CB 0.517 30.219 29.762 -0.101 0.000 1.817 133 H HN -0.094 nan 8.280 nan 0.000 0.579 134 V N 2.071 121.880 119.914 -0.176 0.000 2.673 134 V HA -0.049 4.070 4.120 -0.001 0.000 0.303 134 V C 0.455 176.440 176.094 -0.183 0.000 1.046 134 V CA 0.434 62.587 62.300 -0.245 0.000 1.126 134 V CB 0.771 32.478 31.823 -0.193 0.000 0.934 134 V HN 0.371 nan 8.190 nan 0.000 0.487 135 K N 4.384 124.686 120.400 -0.163 0.000 2.253 135 K HA 0.469 4.789 4.320 -0.001 0.000 0.277 135 K C -0.739 175.784 176.600 -0.129 0.000 1.053 135 K CA -0.513 55.696 56.287 -0.130 0.000 0.892 135 K CB 1.238 33.682 32.500 -0.093 0.000 1.102 135 K HN 0.465 nan 8.250 nan 0.000 0.469 136 L N 4.070 125.214 121.223 -0.133 0.000 2.265 136 L HA 0.272 4.611 4.340 -0.001 0.000 0.288 136 L C -0.729 176.017 176.870 -0.206 0.000 1.058 136 L CA 0.029 54.784 54.840 -0.143 0.000 0.809 136 L CB 0.509 42.515 42.059 -0.089 0.000 1.179 136 L HN 0.550 nan 8.230 nan 0.000 0.429 137 N N 3.978 122.442 118.700 -0.393 0.000 2.456 137 N HA 0.483 5.223 4.740 -0.001 0.000 0.296 137 N C -1.284 174.003 175.510 -0.371 0.000 1.102 137 N CA -0.456 52.293 53.050 -0.502 0.000 0.924 137 N CB 2.367 40.272 38.487 -0.971 0.000 1.186 137 N HN 0.337 nan 8.380 nan 0.000 0.492 138 V N 1.665 121.502 119.914 -0.128 0.000 2.448 138 V HA 0.368 4.488 4.120 -0.001 0.000 0.295 138 V C -0.278 175.910 176.094 0.156 0.000 1.025 138 V CA -0.619 61.714 62.300 0.055 0.000 0.859 138 V CB 1.857 33.715 31.823 0.059 0.000 0.988 138 V HN 0.528 nan 8.190 nan 0.000 0.431 139 E N 2.918 123.300 120.200 0.303 0.000 2.256 139 E HA 0.483 4.833 4.350 -0.001 0.000 0.268 139 E C -1.021 175.728 176.600 0.249 0.000 0.877 139 E CA -0.492 56.080 56.400 0.288 0.000 0.757 139 E CB 3.098 33.032 29.700 0.390 0.000 1.183 139 E HN 0.778 nan 8.360 nan 0.000 0.418 140 E N 2.320 122.635 120.200 0.192 0.000 2.199 140 E HA 0.446 4.795 4.350 -0.001 0.000 0.269 140 E C -0.671 176.011 176.600 0.138 0.000 0.899 140 E CA -0.724 55.791 56.400 0.192 0.000 0.772 140 E CB 1.070 30.901 29.700 0.217 0.000 1.155 140 E HN 0.163 nan 8.360 nan 0.000 0.408 141 R N 0.985 121.550 120.500 0.108 0.000 2.867 141 R HA 0.541 4.880 4.340 -0.001 0.000 0.268 141 R C -1.004 175.260 176.300 -0.059 0.000 1.014 141 R CA -0.837 55.275 56.100 0.021 0.000 0.946 141 R CB 1.753 32.042 30.300 -0.018 0.000 1.208 141 R HN 0.704 nan 8.270 nan 0.000 0.477 142 S N -0.949 114.643 115.700 -0.180 0.000 2.595 142 S HA 0.818 5.288 4.470 -0.001 0.000 0.281 142 S C -0.745 173.608 174.600 -0.412 0.000 1.117 142 S CA -0.695 57.258 58.200 -0.412 0.000 0.873 142 S CB 2.020 64.820 63.200 -0.668 0.000 1.108 142 S HN 0.222 nan 8.310 nan 0.000 0.477 143 V N 0.083 119.681 119.914 -0.528 0.000 2.971 143 V HA 0.998 5.118 4.120 -0.001 0.000 0.309 143 V C 0.424 176.215 176.094 -0.505 0.000 1.130 143 V CA 0.135 62.107 62.300 -0.547 0.000 0.964 143 V CB 1.347 32.664 31.823 -0.843 0.000 1.029 143 V HN 1.640 nan 8.190 nan 0.000 0.427 144 G N 2.673 111.245 108.800 -0.380 0.000 2.321 144 G HA2 0.561 4.520 3.960 -0.001 0.000 0.298 144 G HA3 0.561 4.520 3.960 -0.001 0.000 0.298 144 G C -3.420 171.379 174.900 -0.168 0.000 1.385 144 G CA -0.613 44.321 45.100 -0.277 0.000 0.856 144 G HN 0.658 nan 8.290 nan 0.000 0.584 145 P HA 0.501 nan 4.420 nan 0.000 0.281 145 P C -0.070 177.161 177.300 -0.113 0.000 1.252 145 P CA -0.345 62.679 63.100 -0.127 0.000 0.778 145 P CB 1.030 32.679 31.700 -0.084 0.000 0.895 146 L N 2.438 123.568 121.223 -0.155 0.000 2.417 146 L HA 0.267 4.607 4.340 -0.001 0.000 0.268 146 L C 1.525 178.356 176.870 -0.065 0.000 1.158 146 L CA 0.047 54.821 54.840 -0.111 0.000 0.819 146 L CB 0.681 42.624 42.059 -0.192 0.000 1.112 146 L HN 0.581 nan 8.230 nan 0.000 0.458 147 T N -2.783 111.761 114.554 -0.017 0.000 2.993 147 T HA 0.211 4.561 4.350 -0.001 0.000 0.260 147 T C 0.795 175.504 174.700 0.016 0.000 0.939 147 T CA -0.564 61.531 62.100 -0.008 0.000 0.886 147 T CB 0.386 69.251 68.868 -0.005 0.000 1.209 147 T HN 0.331 nan 8.240 nan 0.000 0.518 148 R N 1.406 121.932 120.500 0.044 0.000 2.531 148 R HA 0.502 4.842 4.340 -0.001 0.000 0.260 148 R C 1.268 177.614 176.300 0.076 0.000 1.144 148 R CA -0.631 55.512 56.100 0.071 0.000 1.171 148 R CB 0.721 31.085 30.300 0.107 0.000 1.199 148 R HN 0.114 nan 8.270 nan 0.000 0.594 149 K N -0.202 120.262 120.400 0.106 0.000 2.097 149 K HA -0.033 4.287 4.320 -0.001 0.000 0.205 149 K C 0.748 177.304 176.600 -0.073 0.000 1.050 149 K CA 1.474 57.811 56.287 0.084 0.000 0.938 149 K CB 0.088 32.702 32.500 0.190 0.000 0.718 149 K HN 0.672 nan 8.250 nan 0.000 0.442 150 G N -0.743 108.043 108.800 -0.023 0.000 2.727 150 G HA2 0.535 4.495 3.960 -0.001 0.000 0.289 150 G HA3 0.535 4.495 3.960 -0.001 0.000 0.289 150 G C -1.451 173.491 174.900 0.071 0.000 1.418 150 G CA -0.790 44.054 45.100 -0.427 0.000 0.818 150 G HN 0.211 nan 8.290 nan 0.000 0.486 151 F N -2.227 117.571 119.950 -0.253 0.000 2.713 151 F HA 0.816 5.342 4.527 -0.001 0.000 0.311 151 F C -2.248 173.457 175.800 -0.157 0.000 1.141 151 F CA -2.019 55.959 58.000 -0.037 0.000 0.939 151 F CB 1.200 40.214 39.000 0.024 0.000 1.325 151 F HN 0.503 nan 8.300 nan 0.000 0.453 152 Y N 1.188 121.739 120.300 0.419 0.000 2.536 152 Y HA 0.746 5.295 4.550 -0.001 0.000 0.347 152 Y C -1.079 175.105 175.900 0.473 0.000 1.000 152 Y CA -1.161 57.141 58.100 0.336 0.000 1.051 152 Y CB 2.054 40.756 38.460 0.403 0.000 1.259 152 Y HN 0.593 nan 8.280 nan 0.000 0.468 153 L N 1.812 123.316 121.223 0.468 0.000 2.330 153 L HA 0.910 5.249 4.340 -0.001 0.000 0.271 153 L C -0.532 176.406 176.870 0.113 0.000 1.013 153 L CA -0.692 54.320 54.840 0.287 0.000 0.816 153 L CB 1.806 43.922 42.059 0.096 0.000 1.287 153 L HN 0.784 nan 8.230 nan 0.000 0.435 154 A N 1.867 124.658 122.820 -0.049 0.000 2.539 154 A HA 0.858 5.178 4.320 -0.001 0.000 0.296 154 A C -1.813 175.501 177.584 -0.449 0.000 1.073 154 A CA -0.394 51.533 52.037 -0.183 0.000 0.700 154 A CB 1.147 20.129 19.000 -0.029 0.000 1.296 154 A HN 0.365 nan 8.150 nan 0.000 0.405 155 F N 0.616 120.543 119.950 -0.039 0.000 2.507 155 F HA 0.515 5.041 4.527 -0.001 0.000 0.328 155 F C 0.278 175.948 175.800 -0.217 0.000 1.136 155 F CA -0.284 57.665 58.000 -0.084 0.000 0.930 155 F CB 2.297 41.106 39.000 -0.318 0.000 1.166 155 F HN 0.640 nan 8.300 nan 0.000 0.436 156 Q N 3.004 122.687 119.800 -0.194 0.000 2.340 156 Q HA 0.226 4.565 4.340 -0.001 0.000 0.259 156 Q C -1.343 174.665 176.000 0.013 0.000 0.964 156 Q CA -0.684 54.757 55.803 -0.603 0.000 0.900 156 Q CB 1.367 29.406 28.738 -1.165 0.000 1.228 156 Q HN 0.731 nan 8.270 nan 0.000 0.449 157 D N 3.779 124.220 120.400 0.069 0.000 2.249 157 D HA 0.147 4.787 4.640 -0.001 0.000 0.246 157 D C 0.616 176.837 176.300 -0.131 0.000 1.114 157 D CA -0.395 53.560 54.000 -0.074 0.000 0.854 157 D CB 0.732 41.204 40.800 -0.545 0.000 1.132 157 D HN 0.659 nan 8.370 nan 0.000 0.461 158 I N 0.729 121.260 120.570 -0.066 0.000 3.976 158 I HA 0.535 4.704 4.170 -0.001 0.000 0.337 158 I C 0.933 177.011 176.117 -0.065 0.000 1.359 158 I CA -0.457 60.813 61.300 -0.050 0.000 1.098 158 I CB 0.279 38.278 38.000 -0.001 0.000 1.027 158 I HN 0.528 nan 8.210 nan 0.000 0.394 159 G N 1.358 110.093 108.800 -0.109 0.000 2.245 159 G HA2 0.163 4.122 3.960 -0.001 0.000 0.116 159 G HA3 0.163 4.122 3.960 -0.001 0.000 0.116 159 G C -0.084 174.747 174.900 -0.115 0.000 1.054 159 G CA -0.263 44.761 45.100 -0.126 0.000 0.728 159 G HN 0.724 nan 8.290 nan 0.000 0.483 160 A N -0.970 121.785 122.820 -0.109 0.000 2.288 160 A HA 0.796 5.115 4.320 -0.001 0.000 0.328 160 A C 0.467 177.999 177.584 -0.086 0.000 1.123 160 A CA -0.109 51.902 52.037 -0.044 0.000 0.861 160 A CB 1.584 20.612 19.000 0.047 0.000 1.272 160 A HN 1.405 nan 8.150 nan 0.000 0.490 161 c N 2.017 120.632 118.600 0.026 0.000 2.184 161 c HA 0.618 5.188 4.570 -0.001 0.000 0.328 161 c C -0.539 173.604 174.090 0.088 0.000 1.081 161 c CA -0.304 56.061 56.329 0.060 0.000 1.533 161 c CB -2.024 40.644 42.510 0.263 0.000 1.905 161 c HN 0.519 nan 8.230 nan 0.000 0.439 162 V N 4.897 124.798 119.914 -0.022 0.000 2.495 162 V HA 0.778 4.897 4.120 -0.001 0.000 0.298 162 V C 0.366 176.486 176.094 0.043 0.000 1.031 162 V CA -0.480 61.835 62.300 0.023 0.000 0.871 162 V CB 1.531 33.273 31.823 -0.136 0.000 0.988 162 V HN 0.872 nan 8.190 nan 0.000 0.432 163 A N 4.706 127.602 122.820 0.128 0.000 2.273 163 A HA 0.770 5.090 4.320 -0.001 0.000 0.315 163 A C -0.907 176.760 177.584 0.138 0.000 1.256 163 A CA -0.467 51.648 52.037 0.129 0.000 0.851 163 A CB 0.844 19.918 19.000 0.124 0.000 1.172 163 A HN 0.833 nan 8.150 nan 0.000 0.508 164 L N 4.304 125.568 121.223 0.068 0.000 2.270 164 L HA 0.319 4.659 4.340 -0.001 0.000 0.286 164 L C 0.157 176.990 176.870 -0.061 0.000 1.059 164 L CA -0.179 54.623 54.840 -0.063 0.000 0.839 164 L CB 0.534 42.354 42.059 -0.398 0.000 1.221 164 L HN 0.650 nan 8.230 nan 0.000 0.431 165 L N 2.374 123.648 121.223 0.084 0.000 2.477 165 L HA 0.315 4.655 4.340 -0.001 0.000 0.220 165 L C 0.620 177.657 176.870 0.277 0.000 1.106 165 L CA 0.609 55.553 54.840 0.173 0.000 0.851 165 L CB -0.586 41.565 42.059 0.153 0.000 0.994 165 L HN 0.721 nan 8.230 nan 0.000 0.462 166 S N -0.781 115.039 115.700 0.200 0.000 2.548 166 S HA 0.582 5.052 4.470 -0.001 0.000 0.278 166 S C -1.346 173.402 174.600 0.246 0.000 1.150 166 S CA -0.404 57.981 58.200 0.308 0.000 0.907 166 S CB 1.753 65.107 63.200 0.257 0.000 1.108 166 S HN -0.217 nan 8.310 nan 0.000 0.459 167 V N 5.104 125.223 119.914 0.342 0.000 2.462 167 V HA 0.574 4.694 4.120 -0.001 0.000 0.288 167 V C -0.226 176.129 176.094 0.434 0.000 1.020 167 V CA -0.623 61.909 62.300 0.387 0.000 0.857 167 V CB 1.378 33.481 31.823 0.466 0.000 1.013 167 V HN 0.815 nan 8.190 nan 0.000 0.431 168 R N 3.530 124.263 120.500 0.388 0.000 2.439 168 R HA 0.816 5.156 4.340 -0.001 0.000 0.310 168 R C -1.717 174.847 176.300 0.441 0.000 0.955 168 R CA -0.379 55.950 56.100 0.382 0.000 0.853 168 R CB 2.018 32.509 30.300 0.318 0.000 1.171 168 R HN 0.506 nan 8.270 nan 0.000 0.449 169 V N 6.187 126.358 119.914 0.427 0.000 2.487 169 V HA 0.516 4.635 4.120 -0.001 0.000 0.298 169 V C -1.096 175.267 176.094 0.450 0.000 1.028 169 V CA -0.661 61.870 62.300 0.383 0.000 0.860 169 V CB 1.128 33.166 31.823 0.358 0.000 0.991 169 V HN 0.806 nan 8.190 nan 0.000 0.427 170 Y N 3.998 124.466 120.300 0.280 0.000 2.655 170 Y HA 0.864 5.413 4.550 -0.001 0.000 0.336 170 Y C -1.180 174.958 175.900 0.398 0.000 1.154 170 Y CA -1.765 56.495 58.100 0.267 0.000 1.055 170 Y CB 1.587 40.133 38.460 0.143 0.000 1.295 170 Y HN 0.662 nan 8.280 nan 0.000 0.465 171 Y N -0.828 119.642 120.300 0.284 0.000 2.605 171 Y HA 0.738 5.288 4.550 -0.001 0.000 0.343 171 Y C -1.475 174.605 175.900 0.300 0.000 1.036 171 Y CA -1.909 56.343 58.100 0.252 0.000 1.065 171 Y CB 1.863 40.398 38.460 0.126 0.000 1.288 171 Y HN 0.546 nan 8.280 nan 0.000 0.481 172 K N 2.661 123.251 120.400 0.318 0.000 2.234 172 K HA 0.318 4.638 4.320 -0.001 0.000 0.277 172 K C -1.118 175.544 176.600 0.103 0.000 1.038 172 K CA -0.810 55.557 56.287 0.133 0.000 0.888 172 K CB 1.565 34.158 32.500 0.155 0.000 1.091 172 K HN 0.594 nan 8.250 nan 0.000 0.467 173 K N 3.385 123.760 120.400 -0.043 0.000 2.413 173 K HA 0.265 4.584 4.320 -0.001 0.000 0.257 173 K C -0.763 175.843 176.600 0.011 0.000 0.946 173 K CA -0.392 55.904 56.287 0.017 0.000 0.823 173 K CB 0.889 33.353 32.500 -0.059 0.000 1.109 173 K HN 0.857 nan 8.250 nan 0.000 0.427 174 C N 0.000 119.324 119.300 0.039 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 174 C CA 0.000 59.032 59.018 0.024 0.000 1.963 174 C CB 0.000 27.748 27.740 0.014 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568